Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/134126/Gau-126585.inp" -scrdir="/scratch/webmo-1704971/134126/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 126586. 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 24-Apr-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity fre q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; -------------------------------------------------------------- C22H20O4 D-A product terphenyl synthesis Constrained TS search -------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 O 7 B7 6 A6 1 D5 0 O 7 B8 6 A7 1 D6 0 C 9 B9 7 A8 6 D7 0 H 10 B10 9 A9 7 D8 0 H 10 B11 9 A10 7 D9 0 H 10 B12 9 A11 7 D10 0 C 5 B13 6 A12 1 D11 0 O 14 B14 5 A13 6 D12 0 O 14 B15 5 A14 6 D13 0 C 16 B16 14 A15 5 D14 0 H 17 B17 16 A16 14 D15 0 H 17 B18 16 A17 14 D16 0 H 17 B19 16 A18 14 D17 0 H 4 B20 5 A19 6 D18 0 C 4 B21 5 A20 6 D19 0 C 22 B22 4 A21 5 D20 0 C 23 B23 22 A22 4 D21 0 C 24 B24 23 A23 22 D22 0 C 25 B25 24 A24 23 D23 0 C 22 B26 4 A25 5 D24 0 H 27 B27 22 A26 4 D25 0 H 26 B28 27 A27 22 D26 0 H 25 B29 26 A28 27 D27 0 H 24 B30 25 A29 26 D28 0 H 23 B31 22 A30 4 D29 0 H 3 B32 2 A31 1 D30 0 H 2 B33 3 A32 4 D31 0 H 1 B34 2 A33 3 D32 0 C 1 B35 2 A34 3 D33 0 C 36 B36 1 A35 2 D34 0 C 37 B37 36 A36 1 D35 0 C 38 B38 37 A37 36 D36 0 C 39 B39 38 A38 37 D37 0 C 36 B40 1 A39 2 D38 0 H 41 B41 36 A40 1 D39 0 H 40 B42 41 A41 36 D40 0 H 39 B43 40 A42 41 D41 0 H 38 B44 39 A43 40 D42 0 H 37 B45 36 A44 1 D43 0 Variables: B1 1.47675 B2 1.34967 B3 1.4761 B4 2.08409 B5 2.06011 B6 1.47572 B7 1.21695 B8 1.35431 B9 1.43674 B10 1.09031 B11 1.0934 B12 1.09312 B13 1.47754 B14 1.21457 B15 1.34942 B16 1.43855 B17 1.0903 B18 1.09314 B19 1.09322 B20 1.09323 B21 1.50807 B22 1.40581 B23 1.39478 B24 1.39526 B25 1.39547 B26 1.40144 B27 1.08461 B28 1.08682 B29 1.08678 B30 1.08709 B31 1.08672 B32 1.09049 B33 1.09052 B34 1.08955 B35 1.49725 B36 1.4008 B37 1.39559 B38 1.39424 B39 1.39796 B40 1.40737 B41 1.08581 B42 1.08711 B43 1.08689 B44 1.08683 B45 1.08316 A1 128.55722 A2 127.71309 A3 103.10095 A4 103.30705 A5 111.92259 A6 125.31594 A7 111.81503 A8 115.40837 A9 105.43076 A10 110.60062 A11 110.49856 A12 132.50373 A13 125.3149 A14 110.80574 A15 115.06835 A16 105.39704 A17 110.44904 A18 110.64934 A19 98.6939 A20 109.59842 A21 118.02863 A22 120.96719 A23 120.08134 A24 119.36126 A25 123.30215 A26 119.96636 A27 119.25096 A28 120.34244 A29 120.29735 A30 119.55222 A31 116.51865 A32 116.21956 A33 111.35161 A34 122.58073 A35 122.32346 A36 120.78359 A37 120.33352 A38 119.40281 A39 119.153 A40 119.08526 A41 119.58865 A42 120.27292 A43 120.24383 A44 119.60939 D1 2.31209 D2 -40.71455 D3 37.94784 D4 142.69651 D5 -4.5208 D6 176.01987 D7 179.40709 D8 178.96762 D9 -61.35572 D10 59.43677 D11 176.72541 D12 98.17088 D13 -84.89724 D14 -178.84761 D15 178.60627 D16 -61.90423 D17 58.87244 D18 148.52813 D19 -94.8678 D20 157.29322 D21 175.44677 D22 0.15261 D23 -0.43444 D24 -28.0277 D25 4.8517 D26 -179.21985 D27 -179.99931 D28 179.68587 D29 -4.43253 D30 -169.63962 D31 172.90605 D32 142.10118 D33 -83.31728 D34 6.24158 D35 -177.64326 D36 0.4543 D37 0.35439 D38 -170.12228 D39 -2.70536 D40 179.7787 D41 -179.92396 D42 -179.57091 D43 2.06465 Add virtual bond connecting atoms C5 and C4 Dist= 3.94D+00. Add virtual bond connecting atoms C6 and C1 Dist= 3.89D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4767 estimate D2E/DX2 ! ! R2 R(1,6) 2.0601 estimate D2E/DX2 ! ! R3 R(1,35) 1.0896 estimate D2E/DX2 ! ! R4 R(1,36) 1.4972 estimate D2E/DX2 ! ! R5 R(2,3) 1.3497 estimate D2E/DX2 ! ! R6 R(2,34) 1.0905 estimate D2E/DX2 ! ! R7 R(3,4) 1.4761 estimate D2E/DX2 ! ! R8 R(3,33) 1.0905 estimate D2E/DX2 ! ! R9 R(4,5) 2.0841 estimate D2E/DX2 ! ! R10 R(4,21) 1.0932 estimate D2E/DX2 ! ! R11 R(4,22) 1.5081 estimate D2E/DX2 ! ! R12 R(5,6) 1.3044 estimate D2E/DX2 ! ! R13 R(5,14) 1.4775 estimate D2E/DX2 ! ! R14 R(6,7) 1.4757 estimate D2E/DX2 ! ! R15 R(7,8) 1.217 estimate D2E/DX2 ! ! R16 R(7,9) 1.3543 estimate D2E/DX2 ! ! R17 R(9,10) 1.4367 estimate D2E/DX2 ! ! R18 R(10,11) 1.0903 estimate D2E/DX2 ! ! R19 R(10,12) 1.0934 estimate D2E/DX2 ! ! R20 R(10,13) 1.0931 estimate D2E/DX2 ! ! R21 R(14,15) 1.2146 estimate D2E/DX2 ! ! R22 R(14,16) 1.3494 estimate D2E/DX2 ! ! R23 R(16,17) 1.4386 estimate D2E/DX2 ! ! R24 R(17,18) 1.0903 estimate D2E/DX2 ! ! R25 R(17,19) 1.0931 estimate D2E/DX2 ! ! R26 R(17,20) 1.0932 estimate D2E/DX2 ! ! R27 R(22,23) 1.4058 estimate D2E/DX2 ! ! R28 R(22,27) 1.4014 estimate D2E/DX2 ! ! R29 R(23,24) 1.3948 estimate D2E/DX2 ! ! R30 R(23,32) 1.0867 estimate D2E/DX2 ! ! R31 R(24,25) 1.3953 estimate D2E/DX2 ! ! R32 R(24,31) 1.0871 estimate D2E/DX2 ! ! R33 R(25,26) 1.3955 estimate D2E/DX2 ! ! R34 R(25,30) 1.0868 estimate D2E/DX2 ! ! R35 R(26,27) 1.3953 estimate D2E/DX2 ! ! R36 R(26,29) 1.0868 estimate D2E/DX2 ! ! R37 R(27,28) 1.0846 estimate D2E/DX2 ! ! R38 R(36,37) 1.4008 estimate D2E/DX2 ! ! R39 R(36,41) 1.4074 estimate D2E/DX2 ! ! R40 R(37,38) 1.3956 estimate D2E/DX2 ! ! R41 R(37,46) 1.0832 estimate D2E/DX2 ! ! R42 R(38,39) 1.3942 estimate D2E/DX2 ! ! R43 R(38,45) 1.0868 estimate D2E/DX2 ! ! R44 R(39,40) 1.398 estimate D2E/DX2 ! ! R45 R(39,44) 1.0869 estimate D2E/DX2 ! ! R46 R(40,41) 1.392 estimate D2E/DX2 ! ! R47 R(40,43) 1.0871 estimate D2E/DX2 ! ! R48 R(41,42) 1.0858 estimate D2E/DX2 ! ! A1 A(2,1,6) 103.307 estimate D2E/DX2 ! ! A2 A(2,1,35) 111.3516 estimate D2E/DX2 ! ! A3 A(2,1,36) 122.5807 estimate D2E/DX2 ! ! A4 A(6,1,35) 97.9216 estimate D2E/DX2 ! ! A5 A(6,1,36) 107.5562 estimate D2E/DX2 ! ! A6 A(35,1,36) 110.7818 estimate D2E/DX2 ! ! A7 A(1,2,3) 128.5572 estimate D2E/DX2 ! ! A8 A(1,2,34) 114.6273 estimate D2E/DX2 ! ! A9 A(3,2,34) 116.2196 estimate D2E/DX2 ! ! A10 A(2,3,4) 127.7131 estimate D2E/DX2 ! ! A11 A(2,3,33) 116.5186 estimate D2E/DX2 ! ! A12 A(4,3,33) 115.3255 estimate D2E/DX2 ! ! A13 A(3,4,5) 103.101 estimate D2E/DX2 ! ! A14 A(3,4,21) 111.3687 estimate D2E/DX2 ! ! A15 A(3,4,22) 120.0409 estimate D2E/DX2 ! ! A16 A(5,4,21) 98.6939 estimate D2E/DX2 ! ! A17 A(5,4,22) 109.5984 estimate D2E/DX2 ! ! A18 A(21,4,22) 111.4894 estimate D2E/DX2 ! ! A19 A(4,5,6) 116.0015 estimate D2E/DX2 ! ! A20 A(4,5,14) 111.4108 estimate D2E/DX2 ! ! A21 A(6,5,14) 132.5037 estimate D2E/DX2 ! ! A22 A(1,6,5) 117.6164 estimate D2E/DX2 ! ! A23 A(1,6,7) 111.9226 estimate D2E/DX2 ! ! A24 A(5,6,7) 130.3489 estimate D2E/DX2 ! ! A25 A(6,7,8) 125.3159 estimate D2E/DX2 ! ! A26 A(6,7,9) 111.815 estimate D2E/DX2 ! ! A27 A(8,7,9) 122.8667 estimate D2E/DX2 ! ! A28 A(7,9,10) 115.4084 estimate D2E/DX2 ! ! A29 A(9,10,11) 105.4308 estimate D2E/DX2 ! ! A30 A(9,10,12) 110.6006 estimate D2E/DX2 ! ! A31 A(9,10,13) 110.4986 estimate D2E/DX2 ! ! A32 A(11,10,12) 110.6783 estimate D2E/DX2 ! ! A33 A(11,10,13) 110.6015 estimate D2E/DX2 ! ! A34 A(12,10,13) 109.0044 estimate D2E/DX2 ! ! A35 A(5,14,15) 125.3149 estimate D2E/DX2 ! ! A36 A(5,14,16) 110.8057 estimate D2E/DX2 ! ! A37 A(15,14,16) 123.8039 estimate D2E/DX2 ! ! A38 A(14,16,17) 115.0684 estimate D2E/DX2 ! ! A39 A(16,17,18) 105.397 estimate D2E/DX2 ! ! A40 A(16,17,19) 110.449 estimate D2E/DX2 ! ! A41 A(16,17,20) 110.6493 estimate D2E/DX2 ! ! A42 A(18,17,19) 110.6053 estimate D2E/DX2 ! ! A43 A(18,17,20) 110.7212 estimate D2E/DX2 ! ! A44 A(19,17,20) 108.9923 estimate D2E/DX2 ! ! A45 A(4,22,23) 118.0286 estimate D2E/DX2 ! ! A46 A(4,22,27) 123.3021 estimate D2E/DX2 ! ! A47 A(23,22,27) 118.4618 estimate D2E/DX2 ! ! A48 A(22,23,24) 120.9672 estimate D2E/DX2 ! ! A49 A(22,23,32) 119.5522 estimate D2E/DX2 ! ! A50 A(24,23,32) 119.4805 estimate D2E/DX2 ! ! A51 A(23,24,25) 120.0813 estimate D2E/DX2 ! ! A52 A(23,24,31) 119.6212 estimate D2E/DX2 ! ! A53 A(25,24,31) 120.2974 estimate D2E/DX2 ! ! A54 A(24,25,26) 119.3613 estimate D2E/DX2 ! ! A55 A(24,25,30) 120.2963 estimate D2E/DX2 ! ! A56 A(26,25,30) 120.3424 estimate D2E/DX2 ! ! A57 A(25,26,27) 120.6821 estimate D2E/DX2 ! ! A58 A(25,26,29) 120.0667 estimate D2E/DX2 ! ! A59 A(27,26,29) 119.251 estimate D2E/DX2 ! ! A60 A(22,27,26) 120.4404 estimate D2E/DX2 ! ! A61 A(22,27,28) 119.9664 estimate D2E/DX2 ! ! A62 A(26,27,28) 119.5921 estimate D2E/DX2 ! ! A63 A(1,36,37) 122.3235 estimate D2E/DX2 ! ! A64 A(1,36,41) 119.153 estimate D2E/DX2 ! ! A65 A(37,36,41) 118.4267 estimate D2E/DX2 ! ! A66 A(36,37,38) 120.7836 estimate D2E/DX2 ! ! A67 A(36,37,46) 119.6094 estimate D2E/DX2 ! ! A68 A(38,37,46) 119.6064 estimate D2E/DX2 ! ! A69 A(37,38,39) 120.3335 estimate D2E/DX2 ! ! A70 A(37,38,45) 119.4226 estimate D2E/DX2 ! ! A71 A(39,38,45) 120.2438 estimate D2E/DX2 ! ! A72 A(38,39,40) 119.4028 estimate D2E/DX2 ! ! A73 A(38,39,44) 120.323 estimate D2E/DX2 ! ! A74 A(40,39,44) 120.2729 estimate D2E/DX2 ! ! A75 A(39,40,41) 120.33 estimate D2E/DX2 ! ! A76 A(39,40,43) 120.0808 estimate D2E/DX2 ! ! A77 A(41,40,43) 119.5886 estimate D2E/DX2 ! ! A78 A(36,41,40) 120.7102 estimate D2E/DX2 ! ! A79 A(36,41,42) 119.0853 estimate D2E/DX2 ! ! A80 A(40,41,42) 120.2027 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 37.9478 estimate D2E/DX2 ! ! D2 D(6,1,2,34) -132.7707 estimate D2E/DX2 ! ! D3 D(35,1,2,3) 142.1012 estimate D2E/DX2 ! ! D4 D(35,1,2,34) -28.6173 estimate D2E/DX2 ! ! D5 D(36,1,2,3) -83.3173 estimate D2E/DX2 ! ! D6 D(36,1,2,34) 105.9642 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -33.8532 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 142.6965 estimate D2E/DX2 ! ! D9 D(35,1,6,5) -148.0989 estimate D2E/DX2 ! ! D10 D(35,1,6,7) 28.4508 estimate D2E/DX2 ! ! D11 D(36,1,6,5) 97.0822 estimate D2E/DX2 ! ! D12 D(36,1,6,7) -86.3682 estimate D2E/DX2 ! ! D13 D(2,1,36,37) 6.2416 estimate D2E/DX2 ! ! D14 D(2,1,36,41) -170.1223 estimate D2E/DX2 ! ! D15 D(6,1,36,37) -113.0123 estimate D2E/DX2 ! ! D16 D(6,1,36,41) 70.6238 estimate D2E/DX2 ! ! D17 D(35,1,36,37) 141.045 estimate D2E/DX2 ! ! D18 D(35,1,36,41) -35.3189 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 2.3121 estimate D2E/DX2 ! ! D20 D(1,2,3,33) -169.6396 estimate D2E/DX2 ! ! D21 D(34,2,3,4) 172.906 estimate D2E/DX2 ! ! D22 D(34,2,3,33) 0.9543 estimate D2E/DX2 ! ! D23 D(2,3,4,5) -40.7146 estimate D2E/DX2 ! ! D24 D(2,3,4,21) -145.6487 estimate D2E/DX2 ! ! D25 D(2,3,4,22) 81.4543 estimate D2E/DX2 ! ! D26 D(33,3,4,5) 131.3187 estimate D2E/DX2 ! ! D27 D(33,3,4,21) 26.3846 estimate D2E/DX2 ! ! D28 D(33,3,4,22) -106.5125 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 34.0693 estimate D2E/DX2 ! ! D30 D(3,4,5,14) -143.0192 estimate D2E/DX2 ! ! D31 D(21,4,5,6) 148.5281 estimate D2E/DX2 ! ! D32 D(21,4,5,14) -28.5604 estimate D2E/DX2 ! ! D33 D(22,4,5,6) -94.8678 estimate D2E/DX2 ! ! D34 D(22,4,5,14) 88.0437 estimate D2E/DX2 ! ! D35 D(3,4,22,23) 38.3561 estimate D2E/DX2 ! ! D36 D(3,4,22,27) -146.9648 estimate D2E/DX2 ! ! D37 D(5,4,22,23) 157.2932 estimate D2E/DX2 ! ! D38 D(5,4,22,27) -28.0277 estimate D2E/DX2 ! ! D39 D(21,4,22,23) -94.4899 estimate D2E/DX2 ! ! D40 D(21,4,22,27) 80.1892 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 0.403 estimate D2E/DX2 ! ! D42 D(4,5,6,7) -175.3958 estimate D2E/DX2 ! ! D43 D(14,5,6,1) 176.7254 estimate D2E/DX2 ! ! D44 D(14,5,6,7) 0.9266 estimate D2E/DX2 ! ! D45 D(4,5,14,15) -85.3794 estimate D2E/DX2 ! ! D46 D(4,5,14,16) 91.5525 estimate D2E/DX2 ! ! D47 D(6,5,14,15) 98.1709 estimate D2E/DX2 ! ! D48 D(6,5,14,16) -84.8972 estimate D2E/DX2 ! ! D49 D(1,6,7,8) -4.5208 estimate D2E/DX2 ! ! D50 D(1,6,7,9) 176.0199 estimate D2E/DX2 ! ! D51 D(5,6,7,8) 171.4668 estimate D2E/DX2 ! ! D52 D(5,6,7,9) -7.9925 estimate D2E/DX2 ! ! D53 D(6,7,9,10) 179.4071 estimate D2E/DX2 ! ! D54 D(8,7,9,10) -0.0677 estimate D2E/DX2 ! ! D55 D(7,9,10,11) 178.9676 estimate D2E/DX2 ! ! D56 D(7,9,10,12) -61.3557 estimate D2E/DX2 ! ! D57 D(7,9,10,13) 59.4368 estimate D2E/DX2 ! ! D58 D(5,14,16,17) -178.8476 estimate D2E/DX2 ! ! D59 D(15,14,16,17) -1.8605 estimate D2E/DX2 ! ! D60 D(14,16,17,18) 178.6063 estimate D2E/DX2 ! ! D61 D(14,16,17,19) -61.9042 estimate D2E/DX2 ! ! D62 D(14,16,17,20) 58.8724 estimate D2E/DX2 ! ! D63 D(4,22,23,24) 175.4468 estimate D2E/DX2 ! ! D64 D(4,22,23,32) -4.4325 estimate D2E/DX2 ! ! D65 D(27,22,23,24) 0.5046 estimate D2E/DX2 ! ! D66 D(27,22,23,32) -179.3747 estimate D2E/DX2 ! ! D67 D(4,22,27,26) -175.5418 estimate D2E/DX2 ! ! D68 D(4,22,27,28) 4.8517 estimate D2E/DX2 ! ! D69 D(23,22,27,26) -0.8845 estimate D2E/DX2 ! ! D70 D(23,22,27,28) 179.509 estimate D2E/DX2 ! ! D71 D(22,23,24,25) 0.1526 estimate D2E/DX2 ! ! D72 D(22,23,24,31) -179.9669 estimate D2E/DX2 ! ! D73 D(32,23,24,25) -179.968 estimate D2E/DX2 ! ! D74 D(32,23,24,31) -0.0875 estimate D2E/DX2 ! ! D75 D(23,24,25,26) -0.4344 estimate D2E/DX2 ! ! D76 D(23,24,25,30) 179.6179 estimate D2E/DX2 ! ! D77 D(31,24,25,26) 179.6859 estimate D2E/DX2 ! ! D78 D(31,24,25,30) -0.2617 estimate D2E/DX2 ! ! D79 D(24,25,26,27) 0.0531 estimate D2E/DX2 ! ! D80 D(24,25,26,29) 179.889 estimate D2E/DX2 ! ! D81 D(30,25,26,27) -179.9993 estimate D2E/DX2 ! ! D82 D(30,25,26,29) -0.1634 estimate D2E/DX2 ! ! D83 D(25,26,27,22) 0.6173 estimate D2E/DX2 ! ! D84 D(25,26,27,28) -179.7747 estimate D2E/DX2 ! ! D85 D(29,26,27,22) -179.2199 estimate D2E/DX2 ! ! D86 D(29,26,27,28) 0.3881 estimate D2E/DX2 ! ! D87 D(1,36,37,38) -177.6433 estimate D2E/DX2 ! ! D88 D(1,36,37,46) 2.0646 estimate D2E/DX2 ! ! D89 D(41,36,37,38) -1.2541 estimate D2E/DX2 ! ! D90 D(41,36,37,46) 178.4538 estimate D2E/DX2 ! ! D91 D(1,36,41,40) 177.7796 estimate D2E/DX2 ! ! D92 D(1,36,41,42) -2.7054 estimate D2E/DX2 ! ! D93 D(37,36,41,40) 1.2734 estimate D2E/DX2 ! ! D94 D(37,36,41,42) -179.2116 estimate D2E/DX2 ! ! D95 D(36,37,38,39) 0.4543 estimate D2E/DX2 ! ! D96 D(36,37,38,45) -179.6198 estimate D2E/DX2 ! ! D97 D(46,37,38,39) -179.2536 estimate D2E/DX2 ! ! D98 D(46,37,38,45) 0.6723 estimate D2E/DX2 ! ! D99 D(37,38,39,40) 0.3544 estimate D2E/DX2 ! ! D100 D(37,38,39,44) 179.9439 estimate D2E/DX2 ! ! D101 D(45,38,39,40) -179.5709 estimate D2E/DX2 ! ! D102 D(45,38,39,44) 0.0186 estimate D2E/DX2 ! ! D103 D(38,39,40,41) -0.3342 estimate D2E/DX2 ! ! D104 D(38,39,40,43) 179.3939 estimate D2E/DX2 ! ! D105 D(44,39,40,41) -179.924 estimate D2E/DX2 ! ! D106 D(44,39,40,43) -0.1959 estimate D2E/DX2 ! ! D107 D(39,40,41,36) -0.4919 estimate D2E/DX2 ! ! D108 D(39,40,41,42) 179.9985 estimate D2E/DX2 ! ! D109 D(43,40,41,36) 179.7787 estimate D2E/DX2 ! ! D110 D(43,40,41,42) 0.2691 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= 248 maximum allowed number of steps= 276. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.476749 3 6 0 1.055424 0.000000 2.317993 4 6 0 2.488753 0.047109 1.968397 5 6 0 2.615112 -1.222818 0.320749 6 6 0 1.580924 -1.232838 -0.474174 7 6 0 1.295882 -2.062675 -1.660713 8 8 0 0.234495 -2.099537 -2.254915 9 8 0 2.366832 -2.808709 -2.022163 10 6 0 2.169327 -3.658114 -3.163967 11 1 0 3.123896 -4.161426 -3.319702 12 1 0 1.376452 -4.385547 -2.969760 13 1 0 1.900200 -3.063909 -4.041122 14 6 0 3.871882 -1.999655 0.333627 15 8 0 4.937196 -1.618908 -0.108314 16 8 0 3.700226 -3.178507 0.967495 17 6 0 4.877803 -4.000027 1.056125 18 1 0 4.570867 -4.887052 1.610866 19 1 0 5.228976 -4.273143 0.057608 20 1 0 5.677439 -3.472117 1.582450 21 1 0 3.089743 -0.534918 2.672105 22 6 0 3.143279 1.365936 1.641944 23 6 0 2.760800 2.495442 2.386414 24 6 0 3.392914 3.724872 2.201106 25 6 0 4.419134 3.849397 1.264026 26 6 0 4.809736 2.732273 0.524570 27 6 0 4.184556 1.499217 0.713492 28 1 0 4.504750 0.641651 0.131748 29 1 0 5.606575 2.816721 -0.209666 30 1 0 4.909858 4.807147 1.112389 31 1 0 3.079933 4.583987 2.789086 32 1 0 1.962317 2.409605 3.118545 33 1 0 0.837897 -0.175479 3.372057 34 1 0 -0.978342 -0.159885 1.931182 35 1 0 -0.800752 -0.623342 -0.396696 36 6 0 0.146818 1.253060 -0.806250 37 6 0 0.421825 2.494278 -0.218036 38 6 0 0.503906 3.650506 -0.995254 39 6 0 0.303154 3.588168 -2.373553 40 6 0 0.011370 2.357802 -2.969666 41 6 0 -0.071244 1.203767 -2.195744 42 1 0 -0.298029 0.249208 -2.660903 43 1 0 -0.156905 2.298160 -4.042012 44 1 0 0.366221 4.488894 -2.978564 45 1 0 0.724613 4.600989 -0.516645 46 1 0 0.567858 2.558181 0.853335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476749 0.000000 3 C 2.546962 1.349672 0.000000 4 C 3.173436 2.537287 1.476098 0.000000 5 C 2.904647 3.109732 2.813698 2.084089 0.000000 6 C 2.060110 2.797376 3.097134 2.903200 1.304434 7 C 2.948204 3.972103 4.488046 4.364009 2.524266 8 O 3.089933 4.288165 5.098379 5.246535 3.615248 9 O 4.192837 5.072783 5.333441 4.908679 2.840058 10 C 5.300799 6.294761 6.683896 6.338129 4.274651 11 H 6.172245 7.076873 7.306138 6.788164 4.706077 12 H 5.472396 6.395239 6.877239 6.728376 4.729120 13 H 5.415622 6.591297 7.109116 6.792580 4.788176 14 C 4.370515 4.505199 3.983561 2.962222 1.477536 15 O 5.196970 5.432236 4.855510 3.617073 2.394380 16 O 4.972990 4.904480 4.349912 3.588046 2.328191 17 C 6.395982 6.322191 5.674778 4.787391 3.656972 18 H 6.882659 6.692839 6.061489 5.367400 4.349253 19 H 6.753167 6.900428 6.386519 5.461183 4.025669 20 H 6.840545 6.655831 5.827490 4.764623 4.003634 21 H 4.119805 3.355820 2.133069 1.093229 2.495467 22 C 3.800258 3.431220 2.584949 1.508072 2.954008 23 C 4.420884 3.831023 3.023279 2.498616 4.256014 24 C 5.498309 5.090308 4.399113 3.794417 5.349799 25 C 5.995362 5.864457 5.219506 4.322026 5.465494 26 C 5.556442 5.612978 4.977604 3.831672 4.527766 27 C 4.501915 4.510069 3.822767 2.561085 3.166524 28 H 4.552125 4.744841 4.133912 2.791237 2.661333 29 H 6.277863 6.497045 5.919118 4.704841 5.054510 30 H 6.960803 6.880997 6.278440 5.408555 6.500233 31 H 6.186915 5.676368 5.033239 4.648256 6.326747 32 H 4.402523 3.514595 2.696207 2.679806 4.631231 33 H 3.479028 2.079678 1.090487 2.178332 3.683191 34 H 2.170756 1.090516 2.076389 3.473467 4.078754 35 H 1.089554 2.130623 3.347161 4.106582 3.541501 36 C 1.497249 2.608409 3.486635 3.825917 3.673224 37 C 2.539074 3.044939 3.613076 3.878313 4.349436 38 C 3.817152 4.437445 4.960643 5.070239 5.471594 39 C 4.312842 5.271781 5.954114 6.014023 5.979130 40 C 3.791870 5.032888 5.882909 5.988422 5.516080 41 C 2.505080 3.865402 4.805441 5.023098 4.408805 42 H 2.689113 4.155850 5.165593 5.407163 4.420803 43 H 4.652313 5.980207 6.870295 6.942028 6.254202 44 H 5.399642 6.335148 6.977011 6.979042 6.968976 45 H 4.686266 5.066338 5.414214 5.479548 6.179963 46 H 2.755891 2.693585 2.987848 3.352415 4.332534 6 7 8 9 10 6 C 0.000000 7 C 1.475722 0.000000 8 O 2.394802 1.216954 0.000000 9 O 2.344631 1.354307 2.259195 0.000000 10 C 3.669219 2.359683 2.645584 1.436737 0.000000 11 H 4.365137 3.240160 3.705914 2.021533 1.090311 12 H 4.026082 2.667551 2.653472 2.089308 1.093401 13 H 4.022173 2.652172 2.625857 2.087838 1.093119 14 C 2.547359 3.258396 4.465547 2.910239 4.228753 15 O 3.398156 3.983220 5.191753 3.418365 4.599618 16 O 3.217993 3.732751 4.853802 3.294350 4.432004 17 C 4.568212 4.895376 6.011253 4.147297 5.026125 18 H 5.161438 5.422718 6.443495 4.730347 5.484225 19 H 4.778549 4.827839 5.917531 3.829084 4.485339 20 H 5.101520 5.630513 6.799632 4.938974 5.905076 21 H 3.558468 4.932068 5.905591 5.265822 6.682908 22 C 3.697639 5.106446 5.971268 5.608584 7.020431 23 C 4.845115 6.269103 7.002712 6.908313 8.307997 24 C 5.917712 7.266835 7.984703 7.847072 9.208130 25 C 6.075021 7.298041 8.079849 7.703334 9.001749 26 C 5.210069 6.333574 7.211433 6.569332 7.836716 27 C 3.956460 5.164143 6.112729 5.417210 6.759727 28 H 3.525564 4.563237 5.607615 4.595107 5.899485 29 H 5.716184 6.670542 7.563854 6.739922 7.903548 30 H 7.076750 8.242899 8.994445 8.619377 9.872101 31 H 6.836032 8.195222 8.843526 8.849214 10.207854 32 H 5.130349 6.579265 7.224389 7.336301 8.736706 33 H 4.057535 5.394445 5.977366 6.194284 7.524697 34 H 3.672439 4.657726 4.770391 5.816820 6.935847 35 H 2.459649 2.839946 2.589182 4.177507 5.068432 36 C 2.889052 3.611725 3.653249 4.785904 5.811111 37 C 3.911586 4.859126 5.028628 5.929553 7.041605 38 C 5.027777 5.806075 5.892566 6.800478 7.803389 39 C 5.336894 5.781494 5.689357 6.730697 7.524358 40 C 4.645823 4.785807 4.519793 5.756631 6.394198 41 C 3.410353 3.581192 3.317951 4.698331 5.440175 42 H 3.241714 2.980895 2.442338 4.106133 4.648450 43 H 5.312011 5.176684 4.763050 6.043935 6.454418 44 H 6.362836 6.747152 6.629362 7.627068 8.346215 45 H 5.896491 6.785253 6.939658 7.737383 8.792514 46 H 4.142512 5.310628 5.609517 6.348883 7.572697 11 12 13 14 15 11 H 0.000000 12 H 1.796176 0.000000 13 H 1.795111 1.780129 0.000000 14 C 4.310401 4.778286 4.915140 0.000000 15 O 4.479450 5.340512 5.174781 1.214567 0.000000 16 O 4.436028 4.728514 5.323483 1.349425 2.262699 17 C 4.717002 5.349377 5.976987 2.352737 2.651259 18 H 5.189486 5.606954 6.511628 3.233726 3.710869 19 H 3.981214 4.900972 5.416880 2.662074 2.675375 20 H 5.570173 6.328938 6.786659 2.643433 2.615535 21 H 7.003890 7.042254 7.271742 2.868043 3.509821 22 C 7.427654 7.580834 7.312045 3.683715 3.897542 23 C 8.775277 8.829101 8.541676 5.065010 5.280932 24 C 9.630441 9.827658 9.342438 6.040455 6.022807 25 C 9.319951 9.746648 9.071021 5.947817 5.661630 26 C 8.071157 8.640668 7.931373 4.827750 4.398814 27 C 7.030970 7.488808 6.974723 3.533294 3.311274 28 H 6.073616 6.684184 6.158547 2.723559 2.314036 29 H 8.033092 8.796859 7.937196 5.147990 4.486997 30 H 10.162106 10.660887 9.877765 6.929388 6.541028 31 H 10.667777 10.794382 10.321522 7.071124 7.093677 32 H 9.272472 9.142471 9.012438 5.553717 5.957469 33 H 8.117463 7.631078 8.026627 4.665269 5.567829 34 H 7.772546 6.886255 7.237940 5.427855 6.425098 35 H 6.038614 5.051243 5.151053 4.925558 5.830812 36 C 6.670615 6.163333 5.672298 5.074995 5.628769 37 C 7.824315 7.470963 6.906158 5.692333 6.108920 38 C 8.561174 8.320947 7.504020 6.710701 6.943159 39 C 8.301084 8.067686 7.041411 7.161593 7.329345 40 C 7.232612 6.880131 5.840432 6.693484 6.947325 41 C 6.344880 5.825406 5.050254 5.675198 6.116317 42 H 5.621146 4.937635 4.208795 5.604708 6.116629 43 H 7.280909 6.940666 5.743123 7.338157 7.534405 44 H 9.085658 8.931761 7.779907 8.084648 8.150914 45 H 9.507555 9.338121 8.517899 7.361845 7.523278 46 H 8.312682 7.967762 7.572235 5.653365 6.120781 16 17 18 19 20 16 O 0.000000 17 C 1.438554 0.000000 18 H 2.022639 1.090303 0.000000 19 H 2.088827 1.093138 1.795161 0.000000 20 H 2.091351 1.093218 1.796483 1.779861 0.000000 21 H 3.204208 4.220845 4.718160 5.038476 4.063331 22 C 4.627855 5.669685 6.413957 6.217674 5.461892 23 C 5.923644 6.960064 7.640618 7.571590 6.690658 24 C 7.019464 7.949210 8.712129 8.481388 7.576175 25 C 7.070799 7.865562 8.744648 8.251481 7.435677 26 C 6.030300 6.753596 7.700079 7.033468 6.353461 27 C 4.709586 5.553349 6.460569 5.902638 5.262884 28 H 3.992410 4.747507 5.723524 4.968420 4.516948 29 H 6.400206 6.971470 7.983430 7.104942 6.539586 30 H 8.078049 8.807413 9.712924 9.146916 8.328046 31 H 7.997454 8.939843 9.659797 9.514626 8.550077 32 H 6.234929 7.337372 7.894228 8.043601 7.124351 33 H 4.795105 6.025907 6.263847 6.859883 6.123045 34 H 5.650644 7.057397 7.296742 7.678539 7.442575 35 H 5.352447 6.764516 7.145896 7.062936 7.348435 36 C 5.950771 7.310649 7.944536 7.557348 7.656433 37 C 6.658370 7.978422 8.662763 8.305580 8.152367 38 C 7.791295 9.048193 9.809279 9.285420 9.172882 39 C 8.275905 9.501096 10.291664 9.590333 9.714964 40 C 7.730434 8.961649 9.708667 8.964220 9.317406 41 C 6.590478 7.883350 8.552051 7.947734 8.317812 42 H 6.395353 7.659082 8.266519 7.641318 8.219521 43 H 8.364598 9.539730 10.292431 9.433802 9.948378 44 H 9.245324 10.425683 11.253901 10.470818 10.601395 45 H 8.460349 9.679880 10.456716 9.968414 9.701120 46 H 6.537152 7.850277 8.487016 8.308201 7.937501 21 22 23 24 25 21 H 0.000000 22 C 2.162717 0.000000 23 C 3.061520 1.405813 0.000000 24 C 4.296459 2.437121 1.394778 0.000000 25 C 4.792930 2.817482 2.417234 1.395261 0.000000 26 C 4.271395 2.427443 2.778612 2.409026 1.395468 27 C 3.028611 1.401444 2.412097 2.791636 2.425172 28 H 3.136873 2.158445 3.400209 3.876167 3.402796 29 H 5.086505 3.406034 3.865396 3.396595 2.155969 30 H 5.855185 3.904249 3.403758 2.158180 1.086779 31 H 5.120250 3.416987 2.150816 1.087086 2.158446 32 H 3.184433 2.159691 1.086719 2.149007 3.398263 33 H 2.385359 3.268645 3.435530 4.807492 5.785212 34 H 4.151979 4.404492 4.608599 5.854236 6.756640 35 H 4.955937 4.865045 5.491554 6.575894 7.071818 36 C 4.894551 3.871069 4.309236 5.068647 5.411071 37 C 4.964547 3.484105 3.500566 4.024175 4.473403 38 C 6.136274 4.374970 4.226514 4.309132 4.524701 39 C 7.086860 5.397114 5.467299 5.522030 5.499229 40 C 7.047963 5.662119 6.022117 6.327765 6.291056 41 C 6.058946 5.008723 5.539411 6.139109 6.255627 42 H 6.366539 5.621758 6.314856 7.024417 7.114636 43 H 7.977871 6.638344 7.062335 7.322107 7.176385 44 H 8.036561 6.230089 6.204099 6.047610 5.902087 45 H 6.491495 4.579849 4.123970 3.908143 4.169552 46 H 4.385783 2.945530 2.676427 3.340449 4.082675 26 27 28 29 30 26 C 0.000000 27 C 1.395338 0.000000 28 H 2.148960 1.084606 0.000000 29 H 1.086825 2.147132 2.462014 0.000000 30 H 2.158856 3.409924 4.298503 2.488984 0.000000 31 H 3.398396 3.878671 4.963221 4.301124 2.491935 32 H 3.865309 3.398740 4.302393 4.952106 4.296611 33 H 5.686713 4.590502 4.961161 6.672503 6.820083 34 H 6.621554 5.557959 5.826210 7.536880 7.746789 35 H 6.602005 5.530920 5.479764 7.274810 8.023629 36 C 5.069710 4.321289 4.499470 5.710508 6.244939 37 C 4.456665 4.002004 4.497204 5.194774 5.221287 38 C 4.657595 4.592934 5.131286 5.229683 5.019202 39 C 5.425952 5.381343 5.710683 5.779603 5.904187 40 C 5.947624 5.631901 5.723146 6.255759 6.830640 41 C 5.793135 5.163602 5.164583 6.227661 6.981366 42 H 6.511690 5.748272 5.569523 6.889487 7.882552 43 H 6.760891 6.488560 6.472659 6.940712 7.650814 44 H 5.924736 6.095008 6.450018 6.158268 6.122240 45 H 4.611340 4.806811 5.512368 5.206861 4.495834 46 H 4.258160 3.771136 4.437668 5.156112 4.896726 31 32 33 34 35 31 H 0.000000 32 H 2.466889 0.000000 33 H 5.293306 2.830415 0.000000 34 H 6.301580 4.081616 2.318424 0.000000 35 H 7.233616 5.402799 4.133915 2.380199 0.000000 36 C 5.711802 4.476343 4.469515 3.279624 2.141614 37 C 4.524954 3.676011 4.493271 3.691096 3.353531 38 C 4.672102 4.537636 5.815765 5.027939 4.508457 39 C 5.946008 5.857045 6.889342 5.849862 4.781568 40 C 6.894578 6.393370 6.878816 5.597909 4.020813 41 C 6.797377 5.816449 5.807691 4.440033 2.665912 42 H 7.739723 6.571034 6.153641 4.660196 2.478045 43 H 7.897216 7.468406 7.878892 6.511205 4.715723 44 H 6.374878 6.636693 7.893620 6.893809 5.844897 45 H 4.059024 4.421388 6.160315 5.617636 5.443782 46 H 3.763183 2.664164 3.726900 3.307624 3.682087 36 37 38 39 40 36 C 0.000000 37 C 1.400801 0.000000 38 C 2.431251 1.395589 0.000000 39 C 2.816666 2.420110 1.394237 0.000000 40 C 2.432934 2.785420 2.410805 1.397959 0.000000 41 C 1.407365 2.412440 2.785410 2.420157 1.391969 42 H 2.155306 3.395014 3.871216 3.404797 2.153423 43 H 3.413889 3.872490 3.398271 2.158594 1.087106 44 H 3.903550 3.406185 2.157630 1.086886 2.160452 45 H 3.409743 2.149205 1.086828 2.156744 3.399694 46 H 2.152867 1.083164 2.148149 3.397609 3.868483 41 42 43 44 45 41 C 0.000000 42 H 1.085811 0.000000 43 H 2.147961 2.474991 0.000000 44 H 3.405325 4.303147 2.490763 0.000000 45 H 3.872194 4.957987 4.302129 2.490393 0.000000 46 H 3.397024 4.293132 4.955533 4.295550 2.464646 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.286688 1.476408 1.571872 2 6 0 0.515230 0.446681 2.605418 3 6 0 0.456543 -0.896105 2.482556 4 6 0 0.191703 -1.680271 1.260341 5 6 0 -1.319772 -0.595368 0.321270 6 6 0 -1.267452 0.700112 0.464594 7 6 0 -2.206347 1.749050 0.021921 8 8 0 -2.144176 2.924617 0.330391 9 8 0 -3.178795 1.249364 -0.777333 10 6 0 -4.145444 2.204799 -1.243109 11 1 0 -4.829397 1.639981 -1.877118 12 1 0 -4.680276 2.652663 -0.401148 13 1 0 -3.655695 2.996838 -1.815586 14 6 0 -2.297471 -1.488563 -0.334031 15 8 0 -2.186577 -1.951636 -1.451367 16 8 0 -3.314037 -1.782927 0.503161 17 6 0 -4.309255 -2.671269 -0.035195 18 1 0 -5.030315 -2.819633 0.769057 19 1 0 -4.791993 -2.220910 -0.906454 20 1 0 -3.857981 -3.622230 -0.330408 21 1 0 -0.372446 -2.589395 1.484793 22 6 0 1.305431 -1.949158 0.279733 23 6 0 2.586531 -2.217841 0.792472 24 6 0 3.639254 -2.567222 -0.053171 25 6 0 3.431569 -2.651672 -1.430301 26 6 0 2.161822 -2.392564 -1.947926 27 6 0 1.104894 -2.050596 -1.103575 28 1 0 0.124343 -1.856438 -1.524517 29 1 0 1.987640 -2.453271 -3.018983 30 1 0 4.250840 -2.917548 -2.093018 31 1 0 4.620984 -2.770927 0.366908 32 1 0 2.759332 -2.154459 1.863491 33 1 0 0.488102 -1.471575 3.408299 34 1 0 0.605296 0.834113 3.620805 35 1 0 -0.237047 2.339774 1.981052 36 6 0 1.353122 1.907218 0.613292 37 6 0 2.600916 1.274080 0.547026 38 6 0 3.589346 1.733053 -0.324765 39 6 0 3.351398 2.839270 -1.139358 40 6 0 2.115927 3.489709 -1.069866 41 6 0 1.129214 3.033371 -0.200539 42 1 0 0.170354 3.540161 -0.148221 43 1 0 1.922135 4.359261 -1.692862 44 1 0 4.121633 3.197128 -1.817590 45 1 0 4.547415 1.221324 -0.362611 46 1 0 2.802677 0.421055 1.183332 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2509819 0.1858373 0.1336783 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2285.0471506706 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.49D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.14916657 A.U. after 15 cycles NFock= 15 Conv=0.84D-08 -V/T= 2.0098 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19555 -19.19384 -19.13932 -19.13815 -10.32430 Alpha occ. eigenvalues -- -10.32197 -10.24254 -10.24086 -10.23737 -10.22569 Alpha occ. eigenvalues -- -10.22537 -10.21619 -10.20196 -10.20098 -10.20065 Alpha occ. eigenvalues -- -10.19303 -10.18795 -10.18733 -10.18599 -10.18402 Alpha occ. eigenvalues -- -10.18070 -10.17972 -10.17953 -10.17920 -10.17726 Alpha occ. eigenvalues -- -10.17583 -1.10502 -1.10149 -1.01589 -1.01343 Alpha occ. eigenvalues -- -0.85558 -0.84694 -0.81979 -0.79302 -0.77376 Alpha occ. eigenvalues -- -0.74410 -0.74169 -0.73870 -0.73270 -0.71299 Alpha occ. eigenvalues -- -0.69790 -0.65078 -0.63438 -0.60006 -0.59684 Alpha occ. eigenvalues -- -0.58969 -0.57898 -0.57160 -0.54814 -0.52670 Alpha occ. eigenvalues -- -0.52635 -0.50930 -0.49164 -0.48866 -0.48537 Alpha occ. eigenvalues -- -0.48063 -0.47192 -0.46944 -0.45421 -0.45140 Alpha occ. eigenvalues -- -0.44871 -0.43656 -0.43194 -0.42598 -0.41918 Alpha occ. eigenvalues -- -0.41508 -0.41262 -0.40899 -0.40337 -0.39898 Alpha occ. eigenvalues -- -0.39089 -0.38355 -0.36788 -0.36335 -0.35870 Alpha occ. eigenvalues -- -0.35070 -0.34460 -0.34083 -0.33635 -0.33083 Alpha occ. eigenvalues -- -0.32671 -0.30568 -0.30098 -0.29885 -0.28511 Alpha occ. eigenvalues -- -0.27266 -0.26785 -0.25427 -0.24469 -0.24261 Alpha occ. eigenvalues -- -0.23621 -0.21666 Alpha virt. eigenvalues -- -0.04729 -0.04324 -0.02044 0.00150 0.00230 Alpha virt. eigenvalues -- 0.01238 0.01831 0.05009 0.08138 0.08947 Alpha virt. eigenvalues -- 0.09306 0.10373 0.10625 0.11334 0.11908 Alpha virt. eigenvalues -- 0.13447 0.13937 0.14307 0.14537 0.15367 Alpha virt. eigenvalues -- 0.15752 0.15979 0.16416 0.16837 0.17241 Alpha virt. eigenvalues -- 0.17355 0.17556 0.17908 0.18477 0.19001 Alpha virt. eigenvalues -- 0.19558 0.21139 0.21572 0.22860 0.23453 Alpha virt. eigenvalues -- 0.25563 0.26627 0.28245 0.28347 0.30005 Alpha virt. eigenvalues -- 0.30759 0.31288 0.31905 0.32919 0.33755 Alpha virt. eigenvalues -- 0.34008 0.34560 0.35184 0.36511 0.38525 Alpha virt. eigenvalues -- 0.39176 0.42187 0.43331 0.45241 0.45275 Alpha virt. eigenvalues -- 0.49000 0.49323 0.49860 0.50791 0.51471 Alpha virt. eigenvalues -- 0.51902 0.52693 0.53020 0.53472 0.54209 Alpha virt. eigenvalues -- 0.54449 0.54818 0.55141 0.55566 0.56026 Alpha virt. eigenvalues -- 0.56294 0.56564 0.56938 0.57672 0.58842 Alpha virt. eigenvalues -- 0.59378 0.59904 0.60388 0.60681 0.61284 Alpha virt. eigenvalues -- 0.61364 0.61731 0.61945 0.62380 0.62416 Alpha virt. eigenvalues -- 0.62839 0.63524 0.63678 0.64088 0.65062 Alpha virt. eigenvalues -- 0.65284 0.66767 0.67399 0.68292 0.68705 Alpha virt. eigenvalues -- 0.69899 0.70417 0.71752 0.72170 0.74591 Alpha virt. eigenvalues -- 0.75210 0.75351 0.78164 0.78465 0.80354 Alpha virt. eigenvalues -- 0.81138 0.81708 0.82907 0.83298 0.84119 Alpha virt. eigenvalues -- 0.84176 0.84318 0.84654 0.84968 0.85405 Alpha virt. eigenvalues -- 0.85457 0.85678 0.85856 0.86215 0.87245 Alpha virt. eigenvalues -- 0.88180 0.88690 0.89182 0.89495 0.89694 Alpha virt. eigenvalues -- 0.90911 0.91305 0.92210 0.92946 0.93557 Alpha virt. eigenvalues -- 0.94247 0.94791 0.95969 0.96718 0.97291 Alpha virt. eigenvalues -- 0.97987 0.98324 0.98821 0.99348 1.00172 Alpha virt. eigenvalues -- 1.01906 1.02084 1.03371 1.04343 1.04421 Alpha virt. eigenvalues -- 1.05841 1.06942 1.08604 1.09737 1.10407 Alpha virt. eigenvalues -- 1.12146 1.13396 1.14713 1.14929 1.16030 Alpha virt. eigenvalues -- 1.16596 1.18388 1.18590 1.21260 1.21707 Alpha virt. eigenvalues -- 1.24269 1.25251 1.26540 1.26733 1.28433 Alpha virt. eigenvalues -- 1.29124 1.31153 1.32093 1.33957 1.35111 Alpha virt. eigenvalues -- 1.36771 1.37785 1.38713 1.40588 1.42739 Alpha virt. eigenvalues -- 1.43695 1.44165 1.44506 1.45409 1.46402 Alpha virt. eigenvalues -- 1.48576 1.48889 1.49632 1.49781 1.49975 Alpha virt. eigenvalues -- 1.50238 1.51091 1.52034 1.52449 1.52614 Alpha virt. eigenvalues -- 1.53352 1.55653 1.55843 1.59894 1.61690 Alpha virt. eigenvalues -- 1.62695 1.66133 1.67181 1.67751 1.69696 Alpha virt. eigenvalues -- 1.71608 1.73149 1.74018 1.75339 1.79257 Alpha virt. eigenvalues -- 1.79714 1.81133 1.81928 1.82379 1.82967 Alpha virt. eigenvalues -- 1.83730 1.84989 1.85222 1.86620 1.87392 Alpha virt. eigenvalues -- 1.89212 1.90291 1.91314 1.91601 1.92384 Alpha virt. eigenvalues -- 1.94020 1.94707 1.96225 1.97839 1.98363 Alpha virt. eigenvalues -- 1.99100 1.99756 2.00884 2.01239 2.02121 Alpha virt. eigenvalues -- 2.03317 2.04408 2.04572 2.05831 2.06637 Alpha virt. eigenvalues -- 2.06754 2.07860 2.09249 2.10555 2.11063 Alpha virt. eigenvalues -- 2.11964 2.12592 2.13706 2.13962 2.15193 Alpha virt. eigenvalues -- 2.15533 2.16111 2.16727 2.17333 2.19875 Alpha virt. eigenvalues -- 2.22280 2.23442 2.24027 2.25240 2.25538 Alpha virt. eigenvalues -- 2.27791 2.29225 2.30057 2.30924 2.30957 Alpha virt. eigenvalues -- 2.31353 2.32107 2.32775 2.33928 2.35780 Alpha virt. eigenvalues -- 2.37089 2.38805 2.41355 2.43534 2.44785 Alpha virt. eigenvalues -- 2.46952 2.48964 2.51814 2.52629 2.55837 Alpha virt. eigenvalues -- 2.57111 2.58305 2.59424 2.60523 2.60873 Alpha virt. eigenvalues -- 2.62054 2.64610 2.65811 2.66101 2.66644 Alpha virt. eigenvalues -- 2.68457 2.71615 2.72633 2.73643 2.75543 Alpha virt. eigenvalues -- 2.76001 2.76523 2.76894 2.77702 2.79530 Alpha virt. eigenvalues -- 2.81147 2.83275 2.84677 2.86995 2.90329 Alpha virt. eigenvalues -- 2.92624 2.96047 2.99516 3.02024 3.04390 Alpha virt. eigenvalues -- 3.08728 3.12755 3.13909 3.18877 3.26753 Alpha virt. eigenvalues -- 3.41405 3.42415 3.97731 4.01618 4.04958 Alpha virt. eigenvalues -- 4.10044 4.10342 4.12220 4.13947 4.15012 Alpha virt. eigenvalues -- 4.17890 4.18338 4.20298 4.22772 4.25627 Alpha virt. eigenvalues -- 4.31790 4.33198 4.35287 4.36094 4.36980 Alpha virt. eigenvalues -- 4.38794 4.45697 4.47595 4.54149 4.58294 Alpha virt. eigenvalues -- 4.68177 4.72590 4.77088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.199591 0.355292 -0.030048 -0.020687 -0.014675 0.237183 2 C 0.355292 4.924965 0.644348 -0.037723 -0.013049 -0.025193 3 C -0.030048 0.644348 4.910116 0.376258 -0.016545 -0.018570 4 C -0.020687 -0.037723 0.376258 5.198357 0.220584 0.002826 5 C -0.014675 -0.013049 -0.016545 0.220584 5.176193 0.590870 6 C 0.237183 -0.025193 -0.018570 0.002826 0.590870 5.052307 7 C -0.019092 0.000892 0.000133 0.001765 -0.051419 0.388630 8 O -0.003212 0.000509 0.000001 -0.000017 0.005362 -0.063447 9 O 0.000766 -0.000002 -0.000006 0.000001 -0.005206 -0.089217 10 C -0.000056 0.000000 0.000000 0.000001 -0.000292 0.008172 11 H 0.000001 -0.000000 -0.000000 -0.000000 -0.000047 -0.000042 12 H 0.000001 -0.000000 -0.000000 0.000000 -0.000009 -0.000007 13 H 0.000004 0.000000 -0.000000 0.000000 0.000004 -0.000166 14 C 0.001814 0.000204 0.000828 -0.022759 0.342787 -0.038513 15 O -0.000015 -0.000003 0.000041 0.000683 -0.069306 -0.000342 16 O -0.000021 -0.000001 -0.000010 -0.000306 -0.090410 -0.000972 17 C 0.000001 0.000001 0.000000 -0.000099 0.007839 -0.000020 18 H -0.000000 -0.000000 -0.000000 0.000001 -0.000094 -0.000007 19 H 0.000000 0.000000 -0.000000 -0.000007 0.000133 0.000021 20 H 0.000000 -0.000000 0.000001 0.000033 -0.000206 -0.000024 21 H 0.000331 0.004351 -0.041108 0.347803 -0.021590 0.000831 22 C 0.000800 -0.004470 -0.039229 0.338042 -0.017831 -0.000979 23 C 0.000054 -0.001102 -0.009121 -0.068017 0.001370 0.000233 24 C 0.000006 -0.000018 0.000359 0.007002 -0.000038 -0.000002 25 C -0.000001 -0.000001 0.000004 0.000198 0.000001 -0.000001 26 C -0.000000 -0.000007 -0.000152 0.006833 0.000211 -0.000011 27 C -0.000067 0.000385 0.003747 -0.052785 -0.000506 -0.000154 28 H -0.000058 -0.000012 0.000121 -0.009514 0.000735 0.000587 29 H 0.000000 0.000000 0.000002 -0.000161 -0.000006 -0.000000 30 H 0.000000 0.000000 -0.000000 0.000008 -0.000000 0.000000 31 H -0.000000 0.000001 -0.000007 -0.000192 0.000000 0.000000 32 H -0.000037 0.001369 0.009656 -0.013220 0.000064 0.000007 33 H 0.004484 -0.040085 0.360103 -0.046859 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-0.000011 0.000163 23 C -0.000000 0.000000 0.000055 0.006423 24 C -0.000000 0.000000 0.000568 0.000678 25 C 0.000000 -0.000000 0.000179 -0.000048 26 C 0.000000 -0.000000 -0.000004 -0.000211 27 C -0.000000 0.000000 -0.000024 -0.000046 28 H 0.000000 -0.000000 -0.000000 -0.000004 29 H 0.000000 0.000000 -0.000000 0.000000 30 H 0.000000 -0.000000 0.000002 -0.000001 31 H -0.000000 -0.000000 0.000025 -0.000008 32 H 0.000000 0.000000 -0.000003 0.001628 33 H 0.000000 -0.000000 -0.000000 0.000033 34 H -0.000000 0.000000 -0.000000 -0.000152 35 H -0.000004 -0.000000 0.000003 0.000105 36 C 0.003497 0.000697 0.003690 -0.040855 37 C 0.000844 0.004710 -0.039121 0.345098 38 C 0.004596 -0.043314 0.356229 -0.047121 39 C -0.043838 0.358344 -0.044169 0.005056 40 C 0.357029 -0.043695 0.004641 0.000193 41 C -0.039358 0.004640 0.000778 0.006873 42 H -0.005206 -0.000161 0.000015 -0.000151 43 H 0.601011 -0.005533 -0.000191 0.000017 44 H -0.005533 0.604762 -0.005554 -0.000175 45 H -0.000191 -0.005554 0.601685 -0.005514 46 H 0.000017 -0.000175 -0.005514 0.596276 Mulliken charges: 1 1 C -0.244959 2 C -0.104885 3 C -0.113075 4 C -0.232356 5 C -0.048403 6 C 0.001664 7 C 0.599801 8 O -0.489120 9 O -0.461409 10 C -0.217399 11 H 0.166310 12 H 0.170131 13 H 0.172724 14 C 0.574685 15 O -0.467898 16 O -0.439528 17 C -0.219854 18 H 0.166420 19 H 0.172123 20 H 0.171634 21 H 0.170822 22 C 0.166425 23 C -0.181450 24 C -0.129336 25 C -0.126535 26 C -0.133678 27 C -0.185907 28 H 0.180634 29 H 0.134219 30 H 0.128324 31 H 0.128009 32 H 0.126581 33 H 0.141568 34 H 0.146460 35 H 0.177906 36 C 0.175740 37 C -0.169334 38 C -0.132281 39 C -0.127561 40 C -0.132320 41 C -0.190576 42 H 0.162675 43 H 0.127305 44 H 0.125271 45 H 0.126905 46 H 0.133529 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067054 2 C 0.041574 3 C 0.028494 4 C -0.061534 5 C -0.048403 6 C 0.001664 7 C 0.599801 8 O -0.489120 9 O -0.461409 10 C 0.291765 14 C 0.574685 15 O -0.467898 16 O -0.439528 17 C 0.290323 22 C 0.166425 23 C -0.054869 24 C -0.001327 25 C 0.001789 26 C 0.000541 27 C -0.005272 36 C 0.175740 37 C -0.035805 38 C -0.005376 39 C -0.002290 40 C -0.005015 41 C -0.027902 Electronic spatial extent (au): = 8660.0974 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0625 Y= -1.4598 Z= 1.0740 Tot= 2.1008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.9950 YY= -148.5998 ZZ= -142.3008 XY= 0.1264 XZ= 1.2976 YZ= -8.8236 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.9702 YY= -9.6346 ZZ= -3.3356 XY= 0.1264 XZ= 1.2976 YZ= -8.8236 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -119.8718 YYY= -13.5905 ZZZ= 5.9492 XYY= -36.8510 XXY= -26.5086 XXZ= -34.7808 XZZ= -3.8662 YZZ= 5.6902 YYZ= -14.7932 XYZ= 11.5993 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5171.8966 YYYY= -4218.6209 ZZZZ= -1352.4134 XXXY= -23.9469 XXXZ= 51.0548 YYYX= 114.9326 YYYZ= -111.1522 ZZZX= 10.4791 ZZZY= 2.3933 XXYY= -1523.0536 XXZZ= -1188.3277 YYZZ= -881.7241 XXYZ= -79.9448 YYXZ= -21.6127 ZZXY= -49.3299 N-N= 2.285047150671D+03 E-N=-7.248400865733D+03 KE= 1.139930523801D+03 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.042469618 -0.033117615 -0.012734714 2 6 -0.000000836 -0.000000444 -0.000000594 3 6 0.000001229 -0.000000072 0.000002771 4 6 0.003210058 -0.032239373 -0.041831141 5 6 -0.003212241 0.032235722 0.041825766 6 6 -0.042467255 0.033119161 0.012736997 7 6 -0.000000043 -0.000002495 -0.000001419 8 8 0.000000629 -0.000000486 -0.000000380 9 8 -0.000001213 -0.000000532 -0.000000019 10 6 -0.000002355 0.000003242 0.000000649 11 1 -0.000001276 0.000000196 0.000001070 12 1 -0.000002189 -0.000000465 0.000000991 13 1 -0.000001516 0.000000901 0.000000148 14 6 -0.000002212 0.000001964 0.000003910 15 8 0.000001537 0.000000121 -0.000001456 16 8 -0.000000610 0.000000165 -0.000001108 17 6 0.000000797 -0.000001728 -0.000000881 18 1 -0.000000388 0.000000030 -0.000000605 19 1 -0.000000826 -0.000000099 -0.000000174 20 1 -0.000000342 -0.000000922 -0.000001035 21 1 0.000001483 -0.000001402 -0.000002086 22 6 -0.000000751 0.000000888 0.000004050 23 6 0.000000965 -0.000000409 -0.000001160 24 6 0.000000776 -0.000000637 -0.000000311 25 6 0.000001623 0.000000071 0.000000319 26 6 -0.000000444 -0.000001043 -0.000000477 27 6 0.000001146 0.000000125 -0.000001468 28 1 0.000000236 -0.000000611 -0.000000606 29 1 0.000000490 -0.000000521 -0.000001098 30 1 0.000000694 -0.000000404 -0.000000567 31 1 0.000001161 0.000000151 -0.000000023 32 1 0.000000962 0.000000176 0.000000238 33 1 0.000000897 0.000000462 -0.000000169 34 1 0.000000442 0.000001181 0.000000713 35 1 -0.000000725 -0.000000044 0.000001238 36 6 0.000001224 0.000000616 -0.000000789 37 6 -0.000000021 -0.000000071 -0.000000092 38 6 0.000000367 -0.000000037 0.000001414 39 6 0.000000585 0.000001311 -0.000000698 40 6 -0.000001057 0.000000398 0.000000809 41 6 -0.000000530 0.000000805 -0.000000351 42 1 -0.000000533 0.000000946 0.000000703 43 1 -0.000000486 0.000000576 0.000000514 44 1 -0.000000088 -0.000000143 0.000000786 45 1 0.000000518 0.000000107 0.000000257 46 1 0.000000497 0.000000242 0.000000080 ------------------------------------------------------------------- Cartesian Forces: Max 0.042469618 RMS 0.009217020 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053968811 RMS 0.004907054 Search for a saddle point. Step number 1 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00659 0.00802 0.00887 0.00987 0.01063 Eigenvalues --- 0.01087 0.01182 0.01206 0.01444 0.01475 Eigenvalues --- 0.01498 0.01498 0.01544 0.01724 0.01922 Eigenvalues --- 0.01935 0.02041 0.02044 0.02051 0.02086 Eigenvalues --- 0.02094 0.02109 0.02112 0.02132 0.02134 Eigenvalues --- 0.02139 0.02149 0.02150 0.02150 0.02151 Eigenvalues --- 0.02155 0.02156 0.02165 0.02296 0.02361 Eigenvalues --- 0.04680 0.04835 0.05608 0.06412 0.07490 Eigenvalues --- 0.07794 0.08016 0.08889 0.10163 0.10172 Eigenvalues --- 0.10637 0.10642 0.13712 0.14572 0.15888 Eigenvalues --- 0.15921 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 0.20098 0.20477 0.21999 Eigenvalues --- 0.21999 0.22000 0.22000 0.23125 0.23435 Eigenvalues --- 0.23455 0.24889 0.24924 0.24948 0.24950 Eigenvalues --- 0.24980 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.31545 0.32668 0.33259 0.34121 Eigenvalues --- 0.34423 0.34442 0.34443 0.34452 0.34455 Eigenvalues --- 0.34753 0.34756 0.34777 0.34778 0.34853 Eigenvalues --- 0.34864 0.35064 0.35149 0.35152 0.35175 Eigenvalues --- 0.35182 0.35182 0.35187 0.35195 0.35301 Eigenvalues --- 0.35444 0.35615 0.39784 0.40036 0.41495 Eigenvalues --- 0.41550 0.41882 0.41886 0.45252 0.45282 Eigenvalues --- 0.45734 0.45874 0.46374 0.46399 0.46459 Eigenvalues --- 0.46763 0.52656 0.54115 0.55144 0.63870 Eigenvalues --- 0.96746 0.97831 Eigenvectors required to have negative eigenvalues: D38 D36 D40 D37 D35 1 0.40825 0.40825 0.40825 0.40825 0.40825 D39 D49 D50 D51 D52 1 0.40825 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=6.591663083D-03 Lambda=-4.58773946D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.09151872 RMS(Int)= 0.00326721 Iteration 2 RMS(Cart)= 0.00606906 RMS(Int)= 0.00009761 Iteration 3 RMS(Cart)= 0.00002007 RMS(Int)= 0.00009712 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79065 -0.00158 0.00000 -0.00385 -0.00407 2.78658 R2 3.89304 -0.05397 0.00000 -0.21083 -0.21067 3.68238 R3 2.05896 0.00000 0.00000 0.00000 0.00000 2.05896 R4 2.82939 0.00000 0.00000 0.00000 0.00000 2.82939 R5 2.55051 -0.00268 0.00000 -0.00417 -0.00453 2.54598 R6 2.06078 -0.00000 0.00000 -0.00000 -0.00000 2.06078 R7 2.78942 -0.00173 0.00000 -0.00392 -0.00414 2.78529 R8 2.06072 -0.00000 0.00000 -0.00000 -0.00000 2.06072 R9 3.93836 -0.05187 0.00000 -0.20787 -0.20770 3.73066 R10 2.06590 -0.00000 0.00000 -0.00000 -0.00000 2.06590 R11 2.84984 -0.00000 0.00000 -0.00000 -0.00000 2.84984 R12 2.46502 0.00268 0.00000 0.00353 0.00389 2.46891 R13 2.79214 -0.00000 0.00000 -0.00000 -0.00000 2.79214 R14 2.78871 -0.00000 0.00000 -0.00000 -0.00000 2.78871 R15 2.29971 -0.00000 0.00000 -0.00000 -0.00000 2.29971 R16 2.55927 -0.00000 0.00000 -0.00000 -0.00000 2.55927 R17 2.71504 -0.00000 0.00000 -0.00000 -0.00000 2.71503 R18 2.06039 -0.00000 0.00000 -0.00000 -0.00000 2.06039 R19 2.06623 0.00000 0.00000 0.00000 0.00000 2.06623 R20 2.06570 0.00000 0.00000 0.00000 0.00000 2.06570 R21 2.29520 0.00000 0.00000 0.00000 0.00000 2.29520 R22 2.55004 0.00000 0.00000 0.00000 0.00000 2.55004 R23 2.71847 0.00000 0.00000 0.00000 0.00000 2.71847 R24 2.06037 -0.00000 0.00000 -0.00000 -0.00000 2.06037 R25 2.06573 -0.00000 0.00000 -0.00000 -0.00000 2.06573 R26 2.06588 -0.00000 0.00000 -0.00000 -0.00000 2.06588 R27 2.65660 -0.00000 0.00000 -0.00000 -0.00000 2.65660 R28 2.64835 0.00000 0.00000 0.00000 0.00000 2.64835 R29 2.63575 -0.00000 0.00000 -0.00000 -0.00000 2.63575 R30 2.05360 0.00000 0.00000 0.00000 0.00000 2.05360 R31 2.63666 -0.00000 0.00000 -0.00000 -0.00000 2.63666 R32 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R33 2.63705 0.00000 0.00000 0.00000 0.00000 2.63705 R34 2.05372 -0.00000 0.00000 -0.00000 -0.00000 2.05372 R35 2.63681 -0.00000 0.00000 -0.00000 -0.00000 2.63681 R36 2.05380 0.00000 0.00000 0.00000 0.00000 2.05380 R37 2.04961 0.00000 0.00000 0.00000 0.00000 2.04961 R38 2.64713 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R39 2.65953 0.00000 0.00000 0.00000 0.00000 2.65954 R40 2.63728 -0.00000 0.00000 -0.00000 -0.00000 2.63728 R41 2.04688 -0.00000 0.00000 -0.00000 -0.00000 2.04688 R42 2.63473 0.00000 0.00000 0.00000 0.00000 2.63473 R43 2.05381 -0.00000 0.00000 -0.00000 -0.00000 2.05381 R44 2.64176 -0.00000 0.00000 -0.00000 -0.00000 2.64176 R45 2.05392 -0.00000 0.00000 -0.00000 -0.00000 2.05392 R46 2.63044 0.00000 0.00000 0.00000 0.00000 2.63044 R47 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 R48 2.05189 -0.00000 0.00000 -0.00000 -0.00000 2.05188 A1 1.80305 -0.00052 0.00000 -0.00174 -0.00181 1.80124 A2 1.94345 -0.00070 0.00000 -0.00085 -0.00094 1.94251 A3 2.13944 0.00107 0.00000 0.00127 0.00141 2.14084 A4 1.70905 0.00080 0.00000 0.00194 0.00204 1.71110 A5 1.87721 -0.00062 0.00000 -0.00074 -0.00082 1.87639 A6 1.93351 -0.00011 0.00000 0.00013 0.00012 1.93363 A7 2.24375 -0.00312 0.00000 -0.01400 -0.01443 2.22932 A8 2.00062 0.00155 0.00000 0.00671 0.00692 2.00754 A9 2.02841 0.00141 0.00000 0.00644 0.00662 2.03504 A10 2.22901 -0.00314 0.00000 -0.01401 -0.01442 2.21459 A11 2.03363 0.00142 0.00000 0.00649 0.00667 2.04030 A12 2.01281 0.00158 0.00000 0.00674 0.00693 2.01974 A13 1.79945 -0.00090 0.00000 -0.00220 -0.00226 1.79719 A14 1.94375 -0.00069 0.00000 -0.00081 -0.00090 1.94285 A15 2.09511 0.00127 0.00000 0.00141 0.00155 2.09666 A16 1.72253 0.00098 0.00000 0.00215 0.00226 1.72479 A17 1.91285 -0.00057 0.00000 -0.00073 -0.00081 1.91204 A18 1.94586 -0.00020 0.00000 0.00012 0.00010 1.94596 A19 2.02461 0.00370 0.00000 0.01644 0.01695 2.04156 A20 1.94449 -0.00189 0.00000 -0.00820 -0.00846 1.93602 A21 2.31263 -0.00178 0.00000 -0.00808 -0.00833 2.30430 A22 2.05279 0.00391 0.00000 0.01644 0.01694 2.06974 A23 1.95342 -0.00199 0.00000 -0.00817 -0.00843 1.94499 A24 2.27502 -0.00189 0.00000 -0.00807 -0.00831 2.26670 A25 2.18718 0.00000 0.00000 0.00000 0.00000 2.18718 A26 1.95154 -0.00000 0.00000 -0.00000 -0.00000 1.95154 A27 2.14443 -0.00000 0.00000 -0.00000 -0.00000 2.14443 A28 2.01426 -0.00001 0.00000 -0.00001 -0.00001 2.01425 A29 1.84011 -0.00000 0.00000 -0.00000 -0.00000 1.84011 A30 1.93035 -0.00000 0.00000 -0.00000 -0.00000 1.93034 A31 1.92856 -0.00000 0.00000 -0.00000 -0.00000 1.92856 A32 1.93170 0.00000 0.00000 0.00000 0.00000 1.93170 A33 1.93036 0.00000 0.00000 0.00000 0.00000 1.93036 A34 1.90249 0.00000 0.00000 0.00000 0.00000 1.90249 A35 2.18716 -0.00000 0.00000 -0.00000 -0.00000 2.18716 A36 1.93392 0.00000 0.00000 0.00000 0.00000 1.93393 A37 2.16079 -0.00000 0.00000 -0.00000 -0.00000 2.16079 A38 2.00832 0.00000 0.00000 0.00000 0.00000 2.00832 A39 1.83953 -0.00000 0.00000 -0.00000 -0.00000 1.83952 A40 1.92770 -0.00000 0.00000 -0.00000 -0.00000 1.92770 A41 1.93120 0.00000 0.00000 0.00000 0.00000 1.93120 A42 1.93043 0.00000 0.00000 0.00000 0.00000 1.93043 A43 1.93245 -0.00000 0.00000 -0.00000 -0.00000 1.93245 A44 1.90227 -0.00000 0.00000 -0.00000 -0.00000 1.90227 A45 2.05999 -0.00000 0.00000 0.00000 0.00000 2.05999 A46 2.15203 0.00000 0.00000 0.00000 0.00000 2.15203 A47 2.06755 -0.00000 0.00000 -0.00000 -0.00000 2.06755 A48 2.11128 0.00000 0.00000 0.00000 0.00000 2.11128 A49 2.08658 0.00000 0.00000 0.00000 0.00000 2.08658 A50 2.08533 -0.00000 0.00000 -0.00000 -0.00000 2.08533 A51 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A52 2.08778 0.00000 0.00000 0.00000 0.00000 2.08778 A53 2.09958 -0.00000 0.00000 -0.00000 -0.00000 2.09958 A54 2.08325 -0.00000 0.00000 -0.00000 -0.00000 2.08325 A55 2.09957 -0.00000 0.00000 -0.00000 -0.00000 2.09957 A56 2.10037 0.00000 0.00000 0.00000 0.00000 2.10037 A57 2.10630 0.00000 0.00000 0.00000 0.00000 2.10630 A58 2.09556 -0.00000 0.00000 -0.00000 -0.00000 2.09556 A59 2.08132 -0.00000 0.00000 -0.00000 -0.00000 2.08132 A60 2.10208 -0.00000 0.00000 -0.00000 -0.00000 2.10208 A61 2.09381 0.00000 0.00000 0.00000 0.00000 2.09381 A62 2.08728 0.00000 0.00000 0.00000 0.00000 2.08728 A63 2.13495 -0.00000 0.00000 -0.00000 -0.00000 2.13495 A64 2.07961 0.00000 0.00000 0.00000 0.00000 2.07962 A65 2.06694 -0.00000 0.00000 -0.00000 -0.00000 2.06693 A66 2.10807 0.00000 0.00000 0.00000 0.00000 2.10807 A67 2.08758 -0.00000 0.00000 -0.00000 -0.00000 2.08758 A68 2.08753 -0.00000 0.00000 -0.00000 -0.00000 2.08752 A69 2.10022 0.00000 0.00000 0.00000 0.00000 2.10022 A70 2.08432 -0.00000 0.00000 0.00000 0.00000 2.08432 A71 2.09865 -0.00000 0.00000 -0.00000 -0.00000 2.09865 A72 2.08397 -0.00000 0.00000 -0.00000 -0.00000 2.08397 A73 2.10003 0.00000 0.00000 0.00000 0.00000 2.10003 A74 2.09916 0.00000 0.00000 0.00000 0.00000 2.09916 A75 2.10015 0.00000 0.00000 0.00000 0.00000 2.10015 A76 2.09581 -0.00000 0.00000 -0.00000 -0.00000 2.09581 A77 2.08722 0.00000 0.00000 0.00000 0.00000 2.08722 A78 2.10679 0.00000 0.00000 0.00000 0.00000 2.10679 A79 2.07843 -0.00000 0.00000 0.00000 0.00000 2.07843 A80 2.09793 -0.00000 0.00000 -0.00000 -0.00000 2.09793 D1 0.66231 -0.00167 0.00000 -0.00826 -0.00848 0.65384 D2 -2.31729 -0.00060 0.00000 -0.00257 -0.00266 -2.31994 D3 2.48013 -0.00125 0.00000 -0.00717 -0.00733 2.47280 D4 -0.49947 -0.00018 0.00000 -0.00149 -0.00152 -0.50098 D5 -1.45416 -0.00108 0.00000 -0.00655 -0.00668 -1.46084 D6 1.84942 -0.00001 0.00000 -0.00086 -0.00087 1.84856 D7 -0.59085 -0.00148 0.00000 -0.00594 -0.00614 -0.59699 D8 2.49052 -0.00096 0.00000 -0.00325 -0.00337 2.48716 D9 -2.58481 -0.00086 0.00000 -0.00521 -0.00533 -2.59014 D10 0.49656 -0.00033 0.00000 -0.00252 -0.00256 0.49400 D11 1.69440 -0.00088 0.00000 -0.00593 -0.00606 1.68835 D12 -1.50741 -0.00036 0.00000 -0.00325 -0.00328 -1.51069 D13 0.10894 -0.00015 0.00000 -0.00080 -0.00082 0.10811 D14 -2.96919 -0.00015 0.00000 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-1.65576 0.00091 0.00000 0.00605 0.00617 -1.64959 D34 1.53665 0.00041 0.00000 0.00368 0.00372 1.54038 D35 0.66944 0.00028 0.00000 0.12201 0.12202 0.79146 D36 -2.56502 0.00028 0.00000 0.12201 0.12203 -2.44299 D37 2.74528 -0.00052 0.00000 0.11941 0.11936 2.86465 D38 -0.48918 -0.00052 0.00000 0.11941 0.11937 -0.36981 D39 -1.64916 0.00024 0.00000 0.12163 0.12166 -1.52750 D40 1.39957 0.00024 0.00000 0.12164 0.12166 1.52123 D41 0.00703 0.00004 0.00000 0.00029 0.00030 0.00733 D42 -3.06123 -0.00066 0.00000 -0.00324 -0.00333 -3.06457 D43 3.08444 0.00072 0.00000 0.00355 0.00365 3.08809 D44 0.01617 0.00002 0.00000 0.00001 0.00002 0.01619 D45 -1.49015 0.00041 0.00000 0.00192 0.00196 -1.48819 D46 1.59789 0.00041 0.00000 0.00192 0.00196 1.59986 D47 1.71341 -0.00041 0.00000 -0.00192 -0.00196 1.71145 D48 -1.48174 -0.00041 0.00000 -0.00192 -0.00196 -1.48369 D49 -0.07890 -0.00043 0.00000 -0.00210 -0.00214 -0.08104 D50 3.07213 -0.00043 0.00000 -0.00210 -0.00214 3.06999 D51 2.99266 0.00043 0.00000 0.00211 0.00215 2.99481 D52 -0.13950 0.00043 0.00000 0.00211 0.00215 -0.13734 D53 3.13124 0.00000 0.00000 0.00000 0.00000 3.13125 D54 -0.00118 0.00000 0.00000 0.00000 0.00000 -0.00118 D55 3.12357 0.00000 0.00000 0.00000 0.00000 3.12358 D56 -1.07086 -0.00000 0.00000 0.00000 0.00000 -1.07086 D57 1.03737 0.00000 0.00000 0.00000 0.00000 1.03737 D58 -3.12148 -0.00000 0.00000 -0.00000 -0.00000 -3.12148 D59 -0.03247 0.00000 0.00000 0.00000 0.00000 -0.03247 D60 3.11727 -0.00000 0.00000 -0.00000 -0.00000 3.11727 D61 -1.08043 0.00000 0.00000 0.00000 0.00000 -1.08043 D62 1.02752 0.00000 0.00000 0.00000 0.00000 1.02752 D63 3.06212 0.00000 0.00000 0.00000 0.00000 3.06213 D64 -0.07736 0.00000 0.00000 0.00000 0.00000 -0.07736 D65 0.00881 -0.00000 0.00000 -0.00000 -0.00000 0.00881 D66 -3.13068 -0.00000 0.00000 -0.00000 -0.00000 -3.13068 D67 -3.06378 -0.00000 0.00000 -0.00000 -0.00000 -3.06379 D68 0.08468 -0.00000 0.00000 -0.00000 -0.00000 0.08468 D69 -0.01544 0.00000 0.00000 0.00000 0.00000 -0.01544 D70 3.13302 0.00000 0.00000 0.00000 0.00000 3.13303 D71 0.00266 0.00000 0.00000 0.00000 0.00000 0.00266 D72 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D73 -3.14103 0.00000 0.00000 0.00000 0.00000 -3.14103 D74 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D75 -0.00758 0.00000 0.00000 0.00000 0.00000 -0.00758 D76 3.13492 -0.00000 0.00000 -0.00000 -0.00000 3.13492 D77 3.13611 0.00000 0.00000 0.00000 0.00000 3.13611 D78 -0.00457 -0.00000 0.00000 -0.00000 -0.00000 -0.00457 D79 0.00093 -0.00000 0.00000 -0.00000 -0.00000 0.00092 D80 3.13965 -0.00000 0.00000 -0.00000 -0.00000 3.13965 D81 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D82 -0.00285 0.00000 0.00000 0.00000 0.00000 -0.00285 D83 0.01077 0.00000 0.00000 0.00000 0.00000 0.01078 D84 -3.13766 0.00000 0.00000 0.00000 0.00000 -3.13766 D85 -3.12798 0.00000 0.00000 0.00000 0.00000 -3.12798 D86 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D87 -3.10046 -0.00000 0.00000 0.00000 0.00000 -3.10046 D88 0.03603 0.00000 0.00000 0.00000 0.00000 0.03604 D89 -0.02189 -0.00000 0.00000 -0.00000 -0.00000 -0.02189 D90 3.11461 -0.00000 0.00000 -0.00000 -0.00000 3.11461 D91 3.10284 -0.00000 0.00000 -0.00000 -0.00000 3.10284 D92 -0.04722 -0.00000 0.00000 -0.00000 -0.00000 -0.04722 D93 0.02223 0.00000 0.00000 0.00000 0.00000 0.02223 D94 -3.12783 0.00000 0.00000 0.00000 0.00000 -3.12783 D95 0.00793 0.00000 0.00000 0.00000 0.00000 0.00793 D96 -3.13496 0.00000 0.00000 0.00000 0.00000 -3.13496 D97 -3.12857 0.00000 0.00000 0.00000 0.00000 -3.12857 D98 0.01173 -0.00000 0.00000 0.00000 0.00000 0.01173 D99 0.00619 0.00000 0.00000 0.00000 0.00000 0.00619 D100 3.14061 -0.00000 0.00000 -0.00000 -0.00000 3.14061 D101 -3.13410 0.00000 0.00000 0.00000 0.00000 -3.13410 D102 0.00033 -0.00000 0.00000 -0.00000 -0.00000 0.00033 D103 -0.00583 -0.00000 0.00000 -0.00000 -0.00000 -0.00583 D104 3.13101 -0.00000 0.00000 -0.00000 -0.00000 3.13101 D105 -3.14027 -0.00000 0.00000 -0.00000 -0.00000 -3.14027 D106 -0.00342 0.00000 0.00000 0.00000 0.00000 -0.00342 D107 -0.00859 0.00000 0.00000 0.00000 0.00000 -0.00858 D108 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D109 3.13773 0.00000 0.00000 0.00000 0.00000 3.13773 D110 0.00470 -0.00000 0.00000 -0.00000 -0.00000 0.00470 Item Value Threshold Converged? Maximum Force 0.053969 0.000450 NO RMS Force 0.004907 0.000300 NO Maximum Displacement 0.423782 0.001800 NO RMS Displacement 0.093913 0.001200 NO Predicted change in Energy=-1.883835D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024815 -0.032393 -0.019703 2 6 0 -0.006694 -0.034945 1.454552 3 6 0 1.040995 -0.032128 2.301597 4 6 0 2.469340 0.021268 1.941892 5 6 0 2.574851 -1.166792 0.368755 6 6 0 1.544455 -1.179516 -0.434389 7 6 0 1.283865 -2.010306 -1.625874 8 8 0 0.231069 -2.056836 -2.234505 9 8 0 2.367032 -2.745049 -1.973788 10 6 0 2.193545 -3.594595 -3.119379 11 1 0 3.155124 -4.088117 -3.262839 12 1 0 1.405416 -4.330202 -2.937001 13 1 0 1.930427 -3.001733 -3.999262 14 6 0 3.833284 -1.941008 0.375613 15 8 0 4.897710 -1.554666 -0.063606 16 8 0 3.664255 -3.124960 1.000620 17 6 0 4.843602 -3.944600 1.082900 18 1 0 4.538654 -4.836427 1.630998 19 1 0 5.195200 -4.209445 0.082307 20 1 0 5.642191 -3.418952 1.613066 21 1 0 3.076267 -0.565713 2.636330 22 6 0 3.120133 1.343196 1.620555 23 6 0 2.856913 2.432680 2.469111 24 6 0 3.498877 3.657185 2.285058 25 6 0 4.415483 3.816952 1.245318 26 6 0 4.687691 2.739338 0.401528 27 6 0 4.052922 1.510841 0.588156 28 1 0 4.280494 0.684032 -0.075898 29 1 0 5.398318 2.851585 -0.413087 30 1 0 4.913066 4.771352 1.094914 31 1 0 3.279217 4.484999 2.954558 32 1 0 2.144374 2.319214 3.281744 33 1 0 0.824635 -0.215388 3.354576 34 1 0 -0.989929 -0.204667 1.894631 35 1 0 -0.760463 -0.664303 -0.433415 36 6 0 0.175328 1.222432 -0.822523 37 6 0 0.423571 2.466473 -0.228403 38 6 0 0.509807 3.623747 -1.003613 39 6 0 0.340007 3.559544 -2.385982 40 6 0 0.075043 2.326169 -2.988367 41 6 0 -0.011678 1.171084 -2.216464 42 1 0 -0.217595 0.214188 -2.686498 43 1 0 -0.069024 2.264943 -4.064144 44 1 0 0.406300 4.461074 -2.989448 45 1 0 0.709399 4.576497 -0.520265 46 1 0 0.545376 2.531715 0.845912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474593 0.000000 3 C 2.533980 1.347274 0.000000 4 C 3.134715 2.524164 1.473909 0.000000 5 C 2.817880 3.020664 2.715890 1.974179 0.000000 6 C 1.948630 2.698926 3.009251 2.818512 1.306491 7 C 2.842029 3.880285 4.404225 4.273359 2.521250 8 O 3.007700 4.213516 5.033055 5.174038 3.614201 9 O 4.082025 4.973203 5.234236 4.795365 2.832241 10 C 5.196217 6.199436 6.588363 6.226315 4.266931 11 H 6.063470 6.977039 7.203023 6.666827 4.696736 12 H 5.374742 6.303096 6.785953 6.623506 4.722580 13 H 5.318386 6.503719 7.022142 6.687771 4.781408 14 C 4.278262 4.420703 3.892315 2.857289 1.477535 15 O 5.105326 5.354207 4.773526 3.521728 2.394380 16 O 4.883703 4.819763 4.259066 3.494648 2.328191 17 C 6.304110 6.240905 5.590391 4.701393 3.656973 18 H 6.795461 6.614042 5.980352 5.289226 4.349253 19 H 6.647635 6.809494 6.295446 5.365379 4.025670 20 H 6.759410 6.586845 5.754620 4.691505 4.003637 21 H 4.080478 3.344094 2.130514 1.093229 2.398877 22 C 3.763467 3.421093 2.584211 1.508072 2.857337 23 C 4.504616 3.913917 3.066089 2.498616 4.176991 24 C 5.567227 5.158545 4.433113 3.794417 5.272267 25 C 5.974588 5.868265 5.226693 4.322026 5.384607 26 C 5.440804 5.553625 4.958798 3.831672 4.441061 27 C 4.356227 4.429512 3.793196 2.561086 3.066358 28 H 4.315927 4.608599 4.081632 2.791238 2.555872 29 H 6.111188 6.405801 5.888257 4.704842 4.972987 30 H 6.943582 6.887225 6.286688 5.408555 6.423092 31 H 6.312225 5.785941 5.083348 4.648256 6.255018 32 H 4.574073 3.675295 2.776138 2.679806 4.563229 33 H 3.472601 2.081769 1.090487 2.180994 3.589367 34 H 2.173490 1.090516 2.078471 3.466961 3.995202 35 H 1.089554 2.128069 3.335444 4.067397 3.467029 36 C 1.497251 2.607527 3.476122 3.787780 3.589602 37 C 2.539074 3.045416 3.609033 3.856732 4.264413 38 C 3.817153 4.437947 4.957015 5.049121 5.394169 39 C 4.312846 5.271646 5.946839 5.981969 5.909430 40 C 3.791874 5.032004 5.871827 5.945813 5.451613 41 C 2.505084 3.864050 4.792568 4.976892 4.340409 42 H 2.689119 4.153894 5.150321 5.355262 4.363419 43 H 4.652318 5.979078 6.857940 6.895640 6.198183 44 H 5.399645 6.335130 6.970427 6.948822 6.903116 45 H 4.686266 5.067355 5.414082 5.468978 6.103739 46 H 2.755889 2.694989 2.989640 3.347411 4.245633 6 7 8 9 10 6 C 0.000000 7 C 1.475721 0.000000 8 O 2.394804 1.216954 0.000000 9 O 2.344627 1.354305 2.259192 0.000000 10 C 3.669210 2.359672 2.645565 1.436735 0.000000 11 H 4.365129 3.240149 3.705896 2.021528 1.090311 12 H 4.026068 2.667536 2.653447 2.089305 1.093402 13 H 4.022160 2.652159 2.625836 2.087835 1.093120 14 C 2.544546 3.241957 4.449953 2.883758 4.199770 15 O 3.394487 3.963353 5.171316 3.386759 4.561970 16 O 3.215207 3.715801 4.836702 3.267142 4.399766 17 C 4.564234 4.873467 5.987010 4.112866 4.980408 18 H 5.157912 5.402576 6.420555 4.699392 5.441302 19 H 4.772357 4.801316 5.885910 3.790846 4.431565 20 H 5.098882 5.609814 6.777861 4.903706 5.858332 21 H 3.486046 4.844165 5.834692 5.148369 6.563651 22 C 3.615195 5.015690 5.896473 5.495472 6.907049 23 C 4.816723 6.243677 7.012476 6.840191 8.246171 24 C 5.882927 7.233402 7.984676 7.772222 9.137842 25 C 6.002409 7.211637 8.007489 7.590695 8.883616 26 C 5.092751 6.185103 7.057863 6.411403 7.663959 27 C 3.817856 4.996807 5.941573 5.245797 6.577886 28 H 3.329750 4.317599 5.345071 4.361412 5.650202 29 H 5.576961 6.483637 7.355992 6.553380 7.690762 30 H 7.007078 8.158717 8.923580 8.508555 9.754237 31 H 6.825034 8.194557 8.888936 8.797401 10.166181 32 H 5.139130 6.600752 7.296544 7.301846 8.714926 33 H 3.975417 5.313897 5.914481 6.096691 7.430011 34 H 3.577396 4.563378 4.687338 5.717289 6.838598 35 H 2.361798 2.722675 2.483186 4.059985 4.952492 36 C 2.791864 3.510672 3.570770 4.676524 5.705479 37 C 3.819954 4.768079 4.951952 5.829526 6.944574 38 C 4.946296 5.720920 5.819090 6.704631 7.708171 39 C 5.264798 5.700163 5.619479 6.635257 7.426654 40 C 4.579497 4.703472 4.450099 5.656840 6.289727 41 C 3.335064 3.485465 3.237085 4.588382 5.328223 42 H 3.181072 2.885771 2.358632 3.993161 4.528555 43 H 5.257635 5.104236 4.702702 5.950124 6.351849 44 H 6.296028 6.671447 6.563825 7.536859 8.252571 45 H 5.816904 6.703607 6.867935 7.646274 8.702002 46 H 4.050995 5.223508 5.535572 6.254069 7.481422 11 12 13 14 15 11 H 0.000000 12 H 1.796177 0.000000 13 H 1.795113 1.780131 0.000000 14 C 4.278822 4.751443 4.887283 0.000000 15 O 4.437351 5.306234 5.136941 1.214568 0.000000 16 O 4.400451 4.696789 5.293408 1.349425 2.262700 17 C 4.664441 5.303718 5.933293 2.352739 2.651262 18 H 5.140405 5.562379 6.470609 3.233727 3.710870 19 H 3.920030 4.846986 5.364375 2.662076 2.675377 20 H 5.514321 6.283610 6.741624 2.643436 2.615539 21 H 6.871226 6.930018 7.160882 2.752336 3.403724 22 C 7.303967 7.476565 7.202510 3.583916 3.793913 23 C 8.687058 8.778922 8.498887 4.946229 5.145720 24 C 9.533469 9.769894 9.289451 5.924320 5.885265 25 C 9.187062 9.639939 8.954082 5.852302 5.549784 26 C 7.898766 8.479240 7.741405 4.757764 4.324226 27 C 6.854527 7.318047 6.775892 3.465353 3.245889 28 H 5.847774 6.449382 5.873710 2.700869 2.322257 29 H 7.830228 8.596015 7.690790 5.102972 4.448347 30 H 10.028488 10.554536 9.760513 6.836600 6.431245 31 H 10.591022 10.767050 10.306600 6.946331 6.943082 32 H 9.214504 9.134199 9.020605 5.426556 5.811985 33 H 8.013700 7.540089 7.941375 4.572084 5.483390 34 H 7.672167 6.789874 7.147730 5.346557 6.349919 35 H 5.921145 4.939412 5.041799 4.836012 5.739723 36 C 6.560202 6.067608 5.569166 4.982321 5.530743 37 C 7.722166 7.382095 6.811115 5.605075 6.017860 38 C 8.460180 8.234404 7.408715 6.626783 6.852245 39 C 8.196371 7.980402 6.941360 7.077109 7.233342 40 C 7.120766 6.788211 5.731571 6.606780 6.846403 41 C 6.227578 5.726384 4.935843 5.584595 6.013867 42 H 5.497020 4.832017 4.084054 5.516431 6.014545 43 H 7.169281 6.851303 5.633817 7.254617 7.433853 44 H 8.984400 8.848023 7.683500 8.003405 8.057446 45 H 9.411633 9.254963 8.427568 7.282796 7.439197 46 H 8.216739 7.882639 7.484192 5.571065 6.038919 16 17 18 19 20 16 O 0.000000 17 C 1.438555 0.000000 18 H 2.022639 1.090303 0.000000 19 H 2.088827 1.093138 1.795161 0.000000 20 H 2.091352 1.093218 1.796483 1.779860 0.000000 21 H 3.093707 4.117462 4.624745 4.928457 3.971399 22 C 4.543655 5.587504 6.340351 6.124045 5.388774 23 C 5.804794 6.821893 7.508036 7.435203 6.536986 24 C 6.904681 7.812849 8.581980 8.343470 7.424089 25 C 6.986728 7.775047 8.662846 8.147613 7.348358 26 C 5.983003 6.720387 7.676329 6.974600 6.348498 27 C 4.670314 5.534599 6.450680 5.855113 5.280064 28 H 4.005878 4.804596 5.784083 4.980746 4.641261 29 H 6.381585 6.980961 8.001427 7.081300 6.594271 30 H 7.995009 8.716237 9.630005 9.042106 8.239004 31 H 7.866232 8.775451 9.498788 9.354901 8.357972 32 H 6.095293 7.166318 7.724036 7.884626 6.924288 33 H 4.697889 5.934613 6.174031 6.764767 6.041897 34 H 5.566758 6.976825 7.217197 7.588055 7.375359 35 H 5.262073 6.668216 7.053301 6.950102 7.264306 36 C 5.864833 7.219531 7.859271 7.451383 7.573713 37 C 6.578499 7.896712 8.586247 8.211752 8.078566 38 C 7.714437 8.967452 9.733824 9.191900 9.098790 39 C 8.197700 9.414229 10.210637 9.488021 9.633533 40 C 7.649135 8.867746 9.621078 8.852079 9.228908 41 C 6.505236 7.786512 8.461599 7.832369 8.227998 42 H 6.309794 7.557750 8.171376 7.518853 8.125456 43 H 8.284941 9.443748 10.202686 9.317876 9.856742 44 H 9.169668 10.340649 11.174453 10.370493 10.521050 45 H 8.387890 9.605773 10.387216 9.883232 9.633833 46 H 6.461371 7.776475 8.417372 8.224791 7.872515 21 22 23 24 25 21 H 0.000000 22 C 2.162788 0.000000 23 C 3.011053 1.405812 0.000000 24 C 4.258504 2.437121 1.394778 0.000000 25 C 4.789172 2.817482 2.417233 1.395260 0.000000 26 C 4.302834 2.427443 2.778612 2.409026 1.395468 27 C 3.075865 1.401445 2.412097 2.791636 2.425172 28 H 3.219970 2.158446 3.400209 3.876168 3.402796 29 H 5.135055 3.406034 3.865396 3.396595 2.155970 30 H 5.850987 3.904249 3.403758 2.158180 1.086779 31 H 5.064794 3.416987 2.150816 1.087086 2.158446 32 H 3.099643 2.159691 1.086720 2.149006 3.398262 33 H 2.389236 3.271899 3.453472 4.826206 5.796803 34 H 4.149026 4.400410 4.699342 5.934282 6.768567 35 H 4.914626 4.827822 5.576860 6.648859 7.049128 36 C 4.855571 3.828197 4.414799 5.160529 5.383904 37 C 4.943444 3.457144 3.633025 4.146418 4.464416 38 C 6.114529 4.347525 4.357448 4.444211 4.511023 39 C 7.051842 5.356645 5.583598 5.639734 5.464623 40 C 7.000539 5.610791 6.126517 6.426761 6.243873 41 C 6.008450 4.955863 5.636936 6.226426 6.211626 42 H 6.307952 5.564692 6.399579 7.098081 7.064312 43 H 7.924760 6.583020 7.160493 7.414891 7.121090 44 H 8.002917 6.191783 6.317891 6.166901 5.866999 45 H 6.481394 4.566069 4.259593 4.061545 4.174835 46 H 4.382358 2.939732 2.826267 3.472894 4.097449 26 27 28 29 30 26 C 0.000000 27 C 1.395338 0.000000 28 H 2.148960 1.084606 0.000000 29 H 1.086825 2.147132 2.462014 0.000000 30 H 2.158856 3.409924 4.298504 2.488984 0.000000 31 H 3.398396 3.878672 4.963222 4.301124 2.491935 32 H 3.865308 3.398740 4.302393 4.952105 4.296610 33 H 5.689824 4.588549 4.951774 6.672345 6.832929 34 H 6.567487 5.484540 5.696501 7.448217 7.761808 35 H 6.477984 5.379919 5.230398 7.091718 8.004440 36 C 4.915356 4.136294 4.207102 5.486474 6.222344 37 C 4.319027 3.840858 4.251612 4.993048 5.217202 38 C 4.495700 4.421738 4.870386 4.984225 5.010938 39 C 5.229275 5.179616 5.397453 5.475403 5.873499 40 C 5.739218 5.411081 5.372607 5.936782 6.786647 41 C 5.603336 4.949979 4.820993 5.945107 6.941199 42 H 6.322509 5.535520 5.221952 6.607778 7.835209 43 H 6.541684 6.261230 6.109312 6.600469 7.597315 44 H 5.726553 5.899235 6.145258 5.843657 6.090092 45 H 4.477909 4.669688 5.301081 4.997276 4.507503 46 H 4.171254 3.662172 4.267877 5.023788 4.914743 31 32 33 34 35 31 H 0.000000 32 H 2.466889 0.000000 33 H 5.317764 2.858535 0.000000 34 H 6.429775 4.256514 2.328990 0.000000 35 H 7.369713 5.580489 4.130731 2.384055 0.000000 36 C 5.877483 4.682423 4.465096 3.282889 2.141700 37 C 4.728678 3.912030 4.493436 3.693270 3.353465 38 C 4.906985 4.768428 5.816518 5.030485 4.508446 39 C 6.165776 6.075959 6.887597 5.853346 4.781677 40 C 7.088416 6.602763 6.874179 5.602050 4.021041 41 C 6.967889 6.016398 5.801570 4.444183 2.666194 42 H 7.892340 6.754994 6.145352 4.664620 2.478474 43 H 8.087122 7.672298 7.873251 6.515676 4.716011 44 H 6.601926 6.851008 7.892461 6.897305 5.845009 45 H 4.322815 4.648629 6.163589 5.619516 5.443714 46 H 3.966811 2.921512 3.730678 3.308286 3.681904 36 37 38 39 40 36 C 0.000000 37 C 1.400801 0.000000 38 C 2.431252 1.395589 0.000000 39 C 2.816668 2.420111 1.394237 0.000000 40 C 2.432935 2.785420 2.410804 1.397959 0.000000 41 C 1.407366 2.412439 2.785409 2.420157 1.391969 42 H 2.155306 3.395013 3.871215 3.404797 2.153422 43 H 3.413890 3.872490 3.398271 2.158594 1.087106 44 H 3.903552 3.406185 2.157631 1.086886 2.160452 45 H 3.409743 2.149205 1.086828 2.156744 3.399693 46 H 2.152866 1.083164 2.148148 3.397609 3.868482 41 42 43 44 45 41 C 0.000000 42 H 1.085811 0.000000 43 H 2.147962 2.474991 0.000000 44 H 3.405326 4.303146 2.490762 0.000000 45 H 3.872193 4.957986 4.302128 2.490393 0.000000 46 H 3.397023 4.293131 4.955532 4.295550 2.464645 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.220662 1.449098 1.570317 2 6 0 0.443044 0.427778 2.610450 3 6 0 0.394193 -0.911724 2.474453 4 6 0 0.150355 -1.666534 1.232191 5 6 0 -1.259189 -0.609896 0.341079 6 6 0 -1.216386 0.686463 0.497732 7 6 0 -2.158948 1.726187 0.041329 8 8 0 -2.116316 2.901170 0.355295 9 8 0 -3.110277 1.218420 -0.777994 10 6 0 -4.079052 2.164425 -1.258362 11 1 0 -4.744316 1.594228 -1.907267 12 1 0 -4.634826 2.602734 -0.424979 13 1 0 -3.587875 2.964338 -1.818536 14 6 0 -2.225875 -1.491988 -0.344883 15 8 0 -2.095467 -1.938438 -1.466868 16 8 0 -3.257534 -1.797581 0.469512 17 6 0 -4.243826 -2.676545 -0.099777 18 1 0 -4.979295 -2.836026 0.689153 19 1 0 -4.710471 -2.212613 -0.972681 20 1 0 -3.788267 -3.623542 -0.401085 21 1 0 -0.421027 -2.578046 1.426657 22 6 0 1.279924 -1.918149 0.265213 23 6 0 2.512297 -2.349038 0.786654 24 6 0 3.568897 -2.690161 -0.057524 25 6 0 3.414232 -2.603779 -1.441493 26 6 0 2.192609 -2.182785 -1.968495 27 6 0 1.131283 -1.848506 -1.126585 28 1 0 0.188328 -1.526927 -1.555295 29 1 0 2.060114 -2.109607 -3.044728 30 1 0 4.237200 -2.862777 -2.102351 31 1 0 4.512300 -3.021198 0.369281 32 1 0 2.643633 -2.419445 1.863108 33 1 0 0.409157 -1.501625 3.391488 34 1 0 0.510020 0.813086 3.628428 35 1 0 -0.323334 2.305828 1.966815 36 6 0 1.298029 1.892593 0.629917 37 6 0 2.556323 1.278354 0.589280 38 6 0 3.553670 1.749136 -0.265899 39 6 0 3.314088 2.848555 -1.089170 40 6 0 2.067791 3.480295 -1.045148 41 6 0 1.072166 3.012165 -0.192411 42 1 0 0.104904 3.504436 -0.159870 43 1 0 1.872396 4.344465 -1.675093 44 1 0 4.091248 3.215618 -1.754458 45 1 0 4.519948 1.251967 -0.283966 46 1 0 2.759188 0.430881 1.232614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2534825 0.1912048 0.1372253 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2303.8560216973 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.42D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999964 -0.006966 0.004500 -0.001819 Ang= -0.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.17182929 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.050624824 -0.040970815 -0.015585744 2 6 -0.001993531 0.000970085 0.006466635 3 6 -0.006596009 0.000612343 0.003256307 4 6 0.006342163 -0.039857595 -0.051639384 5 6 0.001496654 0.035411347 0.048972781 6 6 -0.051189071 0.034751492 0.007507348 7 6 0.003400327 -0.002427804 -0.000276728 8 8 0.000053865 -0.000605334 0.000016736 9 8 -0.000626723 -0.000040953 -0.000450162 10 6 0.000193603 -0.000161169 -0.000018154 11 1 -0.000037193 -0.000007389 -0.000040926 12 1 0.000008715 0.000011284 0.000016497 13 1 0.000019888 0.000013434 0.000026911 14 6 0.001878771 -0.002613796 -0.002822039 15 8 -0.000809557 -0.000376073 0.000400278 16 8 0.000048733 0.000224395 0.000151515 17 6 0.000141955 -0.000101938 0.000226104 18 1 0.000017870 0.000003960 0.000004229 19 1 -0.000059584 0.000061727 -0.000025478 20 1 -0.000021457 -0.000032463 -0.000018510 21 1 -0.000046120 0.001638989 0.002312399 22 6 0.002691680 0.002915242 0.001406379 23 6 -0.000028348 -0.000567576 -0.000375177 24 6 -0.000484245 -0.000003838 0.000043982 25 6 0.000221452 -0.000313939 -0.000293418 26 6 -0.000035650 0.000636599 0.000056105 27 6 -0.001264006 0.000286427 -0.000243785 28 1 0.000541422 0.000747001 0.000765424 29 1 0.000014721 -0.000003399 0.000030869 30 1 0.000036232 -0.000010506 0.000028056 31 1 -0.000053431 0.000034354 -0.000060922 32 1 -0.000245305 0.000015713 0.000167251 33 1 -0.000194960 0.001410711 -0.000020238 34 1 0.000062076 0.001407529 0.000257621 35 1 -0.001941294 0.001598666 0.000443676 36 6 -0.002398288 0.004625205 -0.001230183 37 6 -0.000144182 -0.000675516 -0.000168912 38 6 0.000153525 0.000208210 -0.000366826 39 6 -0.000042927 -0.000039240 -0.000011083 40 6 0.000311401 0.000503277 0.000105865 41 6 0.000237250 0.000055323 0.000395636 42 1 -0.000413681 0.000636903 0.000038395 43 1 -0.000022154 0.000004927 -0.000038476 44 1 -0.000028988 0.000032919 0.000000807 45 1 0.000003058 0.000018461 -0.000015345 46 1 0.000176520 -0.000027180 0.000603682 ------------------------------------------------------------------- Cartesian Forces: Max 0.051639384 RMS 0.010944490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052884428 RMS 0.005073882 Search for a saddle point. Step number 2 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01376 0.00816 0.00895 0.00993 0.01067 Eigenvalues --- 0.01091 0.01182 0.01206 0.01471 0.01481 Eigenvalues --- 0.01498 0.01540 0.01557 0.01724 0.01926 Eigenvalues --- 0.01936 0.02041 0.02046 0.02054 0.02090 Eigenvalues --- 0.02096 0.02112 0.02114 0.02132 0.02134 Eigenvalues --- 0.02139 0.02149 0.02150 0.02150 0.02152 Eigenvalues --- 0.02155 0.02156 0.02165 0.02296 0.02361 Eigenvalues --- 0.03051 0.04723 0.05050 0.05618 0.06416 Eigenvalues --- 0.07519 0.07975 0.08875 0.10163 0.10172 Eigenvalues --- 0.10637 0.10642 0.13796 0.14571 0.15888 Eigenvalues --- 0.15920 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 0.20096 0.20458 0.21998 Eigenvalues --- 0.21999 0.22000 0.22000 0.23124 0.23434 Eigenvalues --- 0.23454 0.24721 0.24899 0.24930 0.24948 Eigenvalues --- 0.24980 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.31513 0.32614 0.33257 0.34034 Eigenvalues --- 0.34423 0.34442 0.34443 0.34452 0.34455 Eigenvalues --- 0.34753 0.34756 0.34777 0.34778 0.34839 Eigenvalues --- 0.34864 0.35057 0.35149 0.35152 0.35175 Eigenvalues --- 0.35182 0.35182 0.35187 0.35194 0.35301 Eigenvalues --- 0.35442 0.35614 0.39784 0.40036 0.41495 Eigenvalues --- 0.41549 0.41882 0.41885 0.45252 0.45282 Eigenvalues --- 0.45734 0.45872 0.46373 0.46398 0.46459 Eigenvalues --- 0.46762 0.52544 0.54115 0.55144 0.63691 Eigenvalues --- 0.96746 0.97828 Eigenvectors required to have negative eigenvalues: R9 R2 D40 D39 D38 1 -0.52800 -0.48464 0.31287 0.27037 0.23291 D36 D37 D35 D28 D6 1 0.19140 0.19040 0.14890 0.11449 -0.09539 RFO step: Lambda0=5.357701261D-02 Lambda=-3.60494941D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.18667730 RMS(Int)= 0.03516985 Iteration 2 RMS(Cart)= 0.11223498 RMS(Int)= 0.00681118 Iteration 3 RMS(Cart)= 0.01364675 RMS(Int)= 0.00066953 Iteration 4 RMS(Cart)= 0.00018979 RMS(Int)= 0.00066628 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00066628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78658 0.00367 0.00000 -0.01590 -0.01582 2.77076 R2 3.68238 -0.05288 0.00000 0.09680 0.09662 3.77900 R3 2.05896 0.00030 0.00000 -0.00104 -0.00104 2.05792 R4 2.82939 0.00463 0.00000 -0.01720 -0.01720 2.81220 R5 2.54598 -0.00505 0.00000 0.00455 0.00476 2.55074 R6 2.06078 -0.00017 0.00000 0.00059 0.00059 2.06136 R7 2.78529 0.00427 0.00000 -0.02196 -0.02177 2.76352 R8 2.06072 -0.00022 0.00000 0.00075 0.00075 2.06147 R9 3.73066 -0.05284 0.00000 0.14567 0.14565 3.87631 R10 2.06590 0.00056 0.00000 -0.00195 -0.00195 2.06395 R11 2.84984 0.00355 0.00000 -0.01383 -0.01383 2.83602 R12 2.46891 0.00931 0.00000 -0.01008 -0.01029 2.45862 R13 2.79214 0.00250 0.00000 -0.00853 -0.00853 2.78361 R14 2.78871 0.00186 0.00000 -0.00632 -0.00632 2.78239 R15 2.29971 -0.00003 0.00000 0.00003 0.00003 2.29974 R16 2.55927 -0.00013 0.00000 0.00024 0.00024 2.55951 R17 2.71503 0.00007 0.00000 -0.00022 -0.00022 2.71481 R18 2.06039 -0.00002 0.00000 0.00008 0.00008 2.06047 R19 2.06623 -0.00001 0.00000 0.00005 0.00005 2.06628 R20 2.06570 -0.00002 0.00000 0.00007 0.00007 2.06577 R21 2.29520 -0.00097 0.00000 0.00093 0.00093 2.29613 R22 2.55004 0.00000 0.00000 -0.00000 -0.00000 2.55004 R23 2.71847 0.00012 0.00000 -0.00033 -0.00033 2.71815 R24 2.06037 -0.00001 0.00000 0.00002 0.00002 2.06039 R25 2.06573 -0.00001 0.00000 0.00004 0.00004 2.06577 R26 2.06588 -0.00004 0.00000 0.00013 0.00013 2.06602 R27 2.65660 -0.00033 0.00000 0.00104 0.00116 2.65776 R28 2.64835 -0.00038 0.00000 0.00110 0.00122 2.64957 R29 2.63575 -0.00021 0.00000 0.00052 0.00052 2.63627 R30 2.05360 0.00029 0.00000 -0.00096 -0.00096 2.05264 R31 2.63666 -0.00004 0.00000 -0.00007 -0.00020 2.63646 R32 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R33 2.63705 -0.00051 0.00000 0.00101 0.00089 2.63794 R34 2.05372 0.00000 0.00000 -0.00001 -0.00001 2.05370 R35 2.63681 0.00039 0.00000 -0.00096 -0.00095 2.63585 R36 2.05380 -0.00001 0.00000 0.00005 0.00005 2.05385 R37 2.04961 -0.00093 0.00000 0.00309 0.00309 2.05270 R38 2.64713 -0.00011 0.00000 0.00029 0.00030 2.64743 R39 2.65954 -0.00019 0.00000 0.00050 0.00051 2.66005 R40 2.63728 0.00034 0.00000 -0.00078 -0.00078 2.63650 R41 2.04688 0.00062 0.00000 -0.00205 -0.00205 2.04483 R42 2.63473 -0.00034 0.00000 0.00078 0.00077 2.63550 R43 2.05381 0.00001 0.00000 -0.00003 -0.00003 2.05378 R44 2.64176 -0.00029 0.00000 0.00066 0.00066 2.64241 R45 2.05392 0.00002 0.00000 -0.00009 -0.00009 2.05383 R46 2.63044 0.00047 0.00000 -0.00111 -0.00111 2.62933 R47 2.05433 0.00004 0.00000 -0.00014 -0.00014 2.05419 R48 2.05188 -0.00050 0.00000 0.00167 0.00167 2.05356 A1 1.80124 0.00148 0.00000 -0.01940 -0.01820 1.78303 A2 1.94251 -0.00060 0.00000 0.01327 0.01022 1.95273 A3 2.14084 -0.00283 0.00000 0.06046 0.05875 2.19960 A4 1.71110 0.00156 0.00000 -0.06821 -0.06828 1.64282 A5 1.87639 0.00085 0.00000 -0.04065 -0.03991 1.83648 A6 1.93363 0.00076 0.00000 0.01516 0.01138 1.94500 A7 2.22932 -0.00427 0.00000 0.03299 0.03235 2.26167 A8 2.00754 0.00247 0.00000 -0.02529 -0.02675 1.98079 A9 2.03504 0.00165 0.00000 -0.02099 -0.02251 2.01253 A10 2.21459 -0.00397 0.00000 0.02653 0.02608 2.24068 A11 2.04030 0.00159 0.00000 -0.01741 -0.01892 2.02139 A12 2.01974 0.00225 0.00000 -0.02031 -0.02181 1.99793 A13 1.79719 0.00097 0.00000 -0.03241 -0.03090 1.76629 A14 1.94285 -0.00070 0.00000 0.03151 0.02759 1.97044 A15 2.09666 -0.00220 0.00000 0.04796 0.04497 2.14162 A16 1.72479 0.00172 0.00000 -0.06331 -0.06271 1.66208 A17 1.91204 0.00124 0.00000 -0.04942 -0.04846 1.86359 A18 1.94596 -0.00002 0.00000 0.03127 0.02680 1.97276 A19 2.04156 0.00374 0.00000 -0.00215 -0.00312 2.03843 A20 1.93602 0.00155 0.00000 -0.01605 -0.01655 1.91947 A21 2.30430 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1.83895 A40 1.92770 -0.00015 0.00000 0.00153 0.00153 1.92923 A41 1.93120 0.00004 0.00000 -0.00037 -0.00037 1.93083 A42 1.93043 0.00004 0.00000 -0.00041 -0.00041 1.93002 A43 1.93245 -0.00001 0.00000 -0.00014 -0.00014 1.93231 A44 1.90227 0.00003 0.00000 -0.00004 -0.00004 1.90223 A45 2.05999 -0.00277 0.00000 0.01244 0.01136 2.07134 A46 2.15203 0.00320 0.00000 -0.01941 -0.02027 2.13176 A47 2.06755 -0.00040 0.00000 0.00115 0.00073 2.06828 A48 2.11128 0.00044 0.00000 -0.00185 -0.00167 2.10960 A49 2.08658 -0.00020 0.00000 0.00069 0.00048 2.08706 A50 2.08533 -0.00024 0.00000 0.00111 0.00088 2.08621 A51 2.09581 -0.00009 0.00000 0.00072 0.00073 2.09655 A52 2.08778 0.00006 0.00000 -0.00051 -0.00052 2.08727 A53 2.09958 0.00003 0.00000 -0.00021 -0.00021 2.09937 A54 2.08325 -0.00015 0.00000 0.00053 0.00042 2.08367 A55 2.09957 0.00008 0.00000 -0.00026 -0.00020 2.09936 A56 2.10037 0.00008 0.00000 -0.00028 -0.00023 2.10014 A57 2.10630 0.00007 0.00000 -0.00062 -0.00059 2.10572 A58 2.09556 -0.00004 0.00000 0.00039 0.00037 2.09593 A59 2.08132 -0.00003 0.00000 0.00023 0.00021 2.08153 A60 2.10208 0.00013 0.00000 -0.00018 -0.00005 2.10204 A61 2.09381 0.00035 0.00000 -0.00399 -0.00425 2.08956 A62 2.08728 -0.00047 0.00000 0.00399 0.00371 2.09098 A63 2.13495 -0.00218 0.00000 0.01123 0.01117 2.14612 A64 2.07962 0.00257 0.00000 -0.01401 -0.01405 2.06556 A65 2.06693 -0.00038 0.00000 0.00197 0.00197 2.06890 A66 2.10807 0.00033 0.00000 -0.00183 -0.00185 2.10622 A67 2.08758 -0.00021 0.00000 0.00136 0.00131 2.08889 A68 2.08752 -0.00011 0.00000 0.00039 0.00034 2.08786 A69 2.10022 -0.00001 0.00000 0.00021 0.00021 2.10043 A70 2.08432 0.00003 0.00000 -0.00033 -0.00033 2.08399 A71 2.09865 -0.00002 0.00000 0.00012 0.00011 2.09876 A72 2.08397 -0.00020 0.00000 0.00131 0.00131 2.08528 A73 2.10003 0.00009 0.00000 -0.00052 -0.00052 2.09951 A74 2.09916 0.00011 0.00000 -0.00077 -0.00077 2.09838 A75 2.10015 0.00023 0.00000 -0.00139 -0.00138 2.09877 A76 2.09581 -0.00012 0.00000 0.00075 0.00074 2.09654 A77 2.08722 -0.00011 0.00000 0.00067 0.00065 2.08787 A78 2.10679 0.00004 0.00000 -0.00011 -0.00013 2.10666 A79 2.07843 0.00026 0.00000 -0.00270 -0.00277 2.07566 A80 2.09793 -0.00029 0.00000 0.00267 0.00260 2.10053 D1 0.65384 -0.00238 0.00000 -0.00529 -0.00540 0.64844 D2 -2.31994 -0.00153 0.00000 0.09547 0.09524 -2.22470 D3 2.47280 -0.00015 0.00000 -0.08654 -0.08691 2.38589 D4 -0.50098 0.00070 0.00000 0.01422 0.01372 -0.48726 D5 -1.46084 -0.00298 0.00000 0.02725 0.02773 -1.43311 D6 1.84856 -0.00213 0.00000 0.12802 0.12837 1.97693 D7 -0.59699 -0.00134 0.00000 0.04436 0.04465 -0.55233 D8 2.48716 -0.00082 0.00000 0.08044 0.08015 2.56731 D9 -2.59014 -0.00159 0.00000 0.05722 0.05788 -2.53226 D10 0.49400 -0.00107 0.00000 0.09331 0.09338 0.58738 D11 1.68835 -0.00332 0.00000 0.08113 0.08087 1.76922 D12 -1.51069 -0.00280 0.00000 0.11722 0.11637 -1.39433 D13 0.10811 0.00178 0.00000 -0.13183 -0.13257 -0.02446 D14 -2.97002 0.00169 0.00000 -0.11665 -0.11740 -3.08742 D15 -1.97102 0.00099 0.00000 -0.11135 -0.11109 -2.08210 D16 1.23404 0.00090 0.00000 -0.09617 -0.09592 1.13812 D17 2.46111 -0.00156 0.00000 -0.01941 -0.01892 2.44219 D18 -0.61702 -0.00165 0.00000 -0.00423 -0.00375 -0.62077 D19 0.03993 0.00008 0.00000 0.00033 0.00029 0.04022 D20 -2.95474 0.00092 0.00000 0.09799 0.09792 -2.85682 D21 3.01145 -0.00073 0.00000 -0.10204 -0.10207 2.90938 D22 0.01677 0.00011 0.00000 -0.00439 -0.00443 0.01234 D23 -0.70141 0.00238 0.00000 0.00123 0.00126 -0.70015 D24 -2.53403 0.00023 0.00000 0.07686 0.07751 -2.45652 D25 1.42888 0.00342 0.00000 -0.06036 -0.06119 1.36769 D26 2.29476 0.00151 0.00000 -0.09527 -0.09514 2.19962 D27 0.46214 -0.00064 0.00000 -0.01965 -0.01889 0.44325 D28 -1.85814 0.00255 0.00000 -0.15687 -0.15759 -2.01573 D29 0.60073 0.00125 0.00000 0.00870 0.00858 0.60931 D30 -2.49249 0.00073 0.00000 -0.05142 -0.05067 -2.54316 D31 2.59757 0.00133 0.00000 0.01279 0.01205 2.60962 D32 -0.49565 0.00082 0.00000 -0.04732 -0.04720 -0.54285 D33 -1.64959 0.00257 0.00000 0.00027 0.00010 -1.64949 D34 1.54038 0.00205 0.00000 -0.05984 -0.05915 1.48123 D35 0.79146 -0.00199 0.00000 -0.30414 -0.30340 0.48807 D36 -2.44299 -0.00151 0.00000 -0.37845 -0.37753 -2.82052 D37 2.86465 -0.00119 0.00000 -0.35600 -0.35610 2.50855 D38 -0.36981 -0.00072 0.00000 -0.43031 -0.43023 -0.80004 D39 -1.52750 0.00150 0.00000 -0.44171 -0.44262 -1.97012 D40 1.52123 0.00198 0.00000 -0.51602 -0.51675 1.00448 D41 0.00733 0.00002 0.00000 -0.03442 -0.03438 -0.02705 D42 -3.06457 -0.00112 0.00000 -0.07571 -0.07647 -3.14104 D43 3.08809 0.00099 0.00000 0.03967 0.04048 3.12857 D44 0.01619 -0.00015 0.00000 -0.00162 -0.00161 0.01458 D45 -1.48819 0.00049 0.00000 0.04671 0.04692 -1.44128 D46 1.59986 0.00007 0.00000 0.10874 0.10893 1.70878 D47 1.71145 -0.00052 0.00000 -0.02427 -0.02445 1.68699 D48 -1.48369 -0.00093 0.00000 0.03776 0.03756 -1.44613 D49 -0.08104 -0.00090 0.00000 0.04213 0.04205 -0.03900 D50 3.06999 -0.00059 0.00000 -0.00421 -0.00424 3.06574 D51 2.99481 0.00017 0.00000 0.08209 0.08212 3.07693 D52 -0.13734 0.00048 0.00000 0.03574 0.03583 -0.10151 D53 3.13125 -0.00018 0.00000 0.02628 0.02633 -3.12561 D54 -0.00118 0.00011 0.00000 -0.01871 -0.01876 -0.01994 D55 3.12358 -0.00001 0.00000 0.00002 0.00002 3.12360 D56 -1.07086 0.00002 0.00000 -0.00040 -0.00040 -1.07126 D57 1.03737 -0.00001 0.00000 -0.00001 -0.00001 1.03736 D58 -3.12148 0.00032 0.00000 -0.04258 -0.04259 3.11911 D59 -0.03247 -0.00008 0.00000 0.01829 0.01831 -0.01416 D60 3.11727 0.00002 0.00000 -0.00144 -0.00144 3.11583 D61 -1.08043 0.00002 0.00000 -0.00145 -0.00145 -1.08189 D62 1.02752 -0.00002 0.00000 -0.00074 -0.00074 1.02678 D63 3.06213 0.00066 0.00000 -0.06724 -0.06793 2.99419 D64 -0.07736 0.00041 0.00000 -0.04236 -0.04294 -0.12030 D65 0.00881 0.00001 0.00000 0.00456 0.00465 0.01345 D66 -3.13068 -0.00025 0.00000 0.02944 0.02964 -3.10104 D67 -3.06379 -0.00028 0.00000 0.05702 0.05645 -3.00734 D68 0.08468 -0.00057 0.00000 0.08749 0.08697 0.17165 D69 -0.01544 0.00008 0.00000 -0.01704 -0.01702 -0.03246 D70 3.13303 -0.00021 0.00000 0.01343 0.01350 -3.13666 D71 0.00266 -0.00009 0.00000 0.01039 0.01026 0.01292 D72 -3.14101 -0.00011 0.00000 0.01031 0.01030 -3.13071 D73 -3.14103 0.00016 0.00000 -0.01447 -0.01472 3.12743 D74 -0.00153 0.00015 0.00000 -0.01455 -0.01467 -0.01620 D75 -0.00758 0.00009 0.00000 -0.01283 -0.01278 -0.02036 D76 3.13492 0.00007 0.00000 -0.00874 -0.00869 3.12623 D77 3.13611 0.00011 0.00000 -0.01275 -0.01282 3.12329 D78 -0.00457 0.00009 0.00000 -0.00866 -0.00873 -0.01330 D79 0.00092 -0.00000 0.00000 0.00036 0.00041 0.00133 D80 3.13965 0.00004 0.00000 -0.00052 -0.00059 3.13906 D81 -3.14158 0.00002 0.00000 -0.00373 -0.00368 3.13792 D82 -0.00285 0.00006 0.00000 -0.00461 -0.00468 -0.00753 D83 0.01078 -0.00008 0.00000 0.01478 0.01469 0.02546 D84 -3.13766 0.00021 0.00000 -0.01561 -0.01589 3.12963 D85 -3.12798 -0.00012 0.00000 0.01565 0.01567 -3.11230 D86 0.00677 0.00017 0.00000 -0.01474 -0.01491 -0.00813 D87 -3.10046 -0.00028 0.00000 0.02485 0.02496 -3.07550 D88 0.03604 -0.00011 0.00000 0.00753 0.00762 0.04365 D89 -0.02189 -0.00008 0.00000 0.00921 0.00921 -0.01268 D90 3.11461 0.00009 0.00000 -0.00811 -0.00813 3.10647 D91 3.10284 0.00010 0.00000 -0.02157 -0.02148 3.08136 D92 -0.04722 0.00028 0.00000 -0.04072 -0.04062 -0.08784 D93 0.02223 0.00008 0.00000 -0.00735 -0.00737 0.01486 D94 -3.12783 0.00026 0.00000 -0.02651 -0.02651 3.12884 D95 0.00793 0.00005 0.00000 -0.00641 -0.00639 0.00154 D96 -3.13496 0.00006 0.00000 -0.00605 -0.00605 -3.14100 D97 -3.12857 -0.00012 0.00000 0.01090 0.01094 -3.11762 D98 0.01173 -0.00011 0.00000 0.01126 0.01128 0.02301 D99 0.00619 -0.00000 0.00000 0.00151 0.00150 0.00769 D100 3.14061 -0.00004 0.00000 0.00458 0.00457 -3.13800 D101 -3.13410 -0.00001 0.00000 0.00115 0.00116 -3.13294 D102 0.00033 -0.00004 0.00000 0.00422 0.00423 0.00456 D103 -0.00583 0.00000 0.00000 0.00032 0.00032 -0.00552 D104 3.13101 -0.00008 0.00000 0.00806 0.00808 3.13909 D105 -3.14027 0.00003 0.00000 -0.00275 -0.00276 3.14016 D106 -0.00342 -0.00005 0.00000 0.00499 0.00501 0.00159 D107 -0.00858 -0.00004 0.00000 0.00270 0.00271 -0.00588 D108 3.14157 -0.00023 0.00000 0.02209 0.02215 -3.11947 D109 3.13773 0.00004 0.00000 -0.00501 -0.00502 3.13271 D110 0.00470 -0.00014 0.00000 0.01439 0.01442 0.01912 Item Value Threshold Converged? Maximum Force 0.052884 0.000450 NO RMS Force 0.005074 0.000300 NO Maximum Displacement 1.278261 0.001800 NO RMS Displacement 0.276831 0.001200 NO Predicted change in Energy= 2.036720D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027563 0.010556 0.111168 2 6 0 0.011247 0.003234 1.576858 3 6 0 1.073907 0.004833 2.409142 4 6 0 2.494737 0.060548 2.067491 5 6 0 2.559926 -1.175197 0.431541 6 6 0 1.525343 -1.159128 -0.357190 7 6 0 1.231581 -1.898751 -1.595961 8 8 0 0.186497 -1.841363 -2.216865 9 8 0 2.293927 -2.633560 -2.003344 10 6 0 2.098060 -3.372322 -3.219786 11 1 0 3.044262 -3.881780 -3.404236 12 1 0 1.286194 -4.095619 -3.104476 13 1 0 1.857830 -2.696198 -4.044490 14 6 0 3.837651 -1.907652 0.404709 15 8 0 4.886087 -1.474381 -0.030528 16 8 0 3.693316 -3.145034 0.923357 17 6 0 4.884459 -3.951281 0.914285 18 1 0 4.599957 -4.892281 1.385837 19 1 0 5.224001 -4.122273 -0.110637 20 1 0 5.684387 -3.462965 1.477264 21 1 0 3.109831 -0.581480 2.701801 22 6 0 3.185285 1.334199 1.676051 23 6 0 2.689008 2.551910 2.174970 24 6 0 3.391854 3.742194 1.986819 25 6 0 4.596468 3.740262 1.283005 26 6 0 5.101103 2.534800 0.792239 27 6 0 4.412545 1.339358 0.998065 28 1 0 4.812125 0.410797 0.600529 29 1 0 6.037310 2.520427 0.240373 30 1 0 5.138971 4.668179 1.122584 31 1 0 2.994047 4.670012 2.390131 32 1 0 1.758837 2.562320 2.735798 33 1 0 0.868354 -0.277512 3.442607 34 1 0 -0.940013 -0.269738 2.035652 35 1 0 -0.769664 -0.684591 -0.278693 36 6 0 0.107796 1.207957 -0.762046 37 6 0 0.264840 2.505462 -0.257564 38 6 0 0.308701 3.603133 -1.117626 39 6 0 0.194583 3.423327 -2.495915 40 6 0 0.026334 2.133892 -3.010025 41 6 0 -0.020200 1.038340 -2.153552 42 1 0 -0.130283 0.033604 -2.552674 43 1 0 -0.066066 1.981920 -4.082408 44 1 0 0.232214 4.278697 -3.165354 45 1 0 0.431778 4.600563 -0.703927 46 1 0 0.332106 2.660351 0.811259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466222 0.000000 3 C 2.548324 1.349795 0.000000 4 C 3.192444 2.532139 1.462391 0.000000 5 C 2.864219 3.032526 2.740735 2.051255 0.000000 6 C 1.999759 2.717372 3.034995 2.882085 1.301045 7 C 2.853977 3.895323 4.437267 4.342269 2.529584 8 O 2.982475 4.222035 5.059236 5.225030 3.618149 9 O 4.105097 4.998115 5.283900 4.885718 2.850657 10 C 5.201672 6.225509 6.643711 6.316427 4.286359 11 H 6.078194 7.007411 7.265220 6.766367 4.719465 12 H 5.378382 6.351454 6.874500 6.744149 4.759693 13 H 5.305725 6.503565 7.039849 6.735103 4.779251 14 C 4.324994 4.434725 3.913263 2.905525 1.473021 15 O 5.135083 5.341451 4.761594 3.532173 2.390406 16 O 4.945941 4.888382 4.357811 3.608516 2.325233 17 C 6.361533 6.310735 5.692603 4.809930 3.652825 18 H 6.861234 6.712586 6.120613 5.424677 4.346161 19 H 6.686434 6.858589 6.372250 5.448772 4.009552 20 H 6.823338 6.648983 5.843846 4.789299 4.011193 21 H 4.111585 3.347926 2.138784 1.092195 2.410182 22 C 3.810943 3.443228 2.600490 1.500755 2.870008 23 C 4.254118 3.744848 3.025060 2.501234 4.116738 24 C 5.397741 5.057310 4.418042 3.790229 5.224148 25 C 6.055210 5.922497 5.256429 4.309638 5.388342 26 C 5.756639 5.738561 5.023287 3.813310 4.511293 27 C 4.718778 4.635909 3.862460 2.541066 3.174292 28 H 4.880804 4.916071 4.172548 2.764948 2.759770 29 H 6.564970 6.666024 5.972197 4.683929 5.078029 30 H 7.029189 6.947059 6.318763 5.395840 6.424489 31 H 6.002861 5.597975 5.044918 4.647641 6.179888 32 H 4.073256 3.308494 2.667691 2.692034 4.463225 33 H 3.461812 2.072311 1.090881 2.156467 3.568442 34 H 2.148201 1.090826 2.066581 3.450740 3.955073 35 H 1.089006 2.127438 3.331443 4.088535 3.439665 36 C 1.488151 2.632707 3.526657 3.875605 3.621742 37 C 2.538902 3.112966 3.744203 4.044245 4.391986 38 C 3.811774 4.506439 5.096214 5.241529 5.504578 39 C 4.300376 5.321478 6.043087 6.117488 5.942329 40 C 3.775355 5.057610 5.915883 6.014394 5.404955 41 C 2.487036 3.871484 4.804516 5.009809 4.270773 42 H 2.665921 4.132068 5.105929 5.313885 4.195708 43 H 4.633988 5.995704 6.881035 6.933300 6.102374 44 H 5.387031 6.388816 7.074557 7.091858 6.935478 45 H 4.684393 5.149199 5.587867 5.705111 6.259210 46 H 2.764219 2.783767 3.186734 3.607501 4.451831 6 7 8 9 10 6 C 0.000000 7 C 1.472376 0.000000 8 O 2.390887 1.216970 0.000000 9 O 2.339764 1.354432 2.261511 0.000000 10 C 3.663426 2.357755 2.646462 1.436616 0.000000 11 H 4.359408 3.238530 3.706747 2.020780 1.090352 12 H 4.028368 2.665489 2.660613 2.089409 1.093426 13 H 4.008655 2.650171 2.619984 2.088153 1.093156 14 C 2.547067 3.285478 4.495328 2.951059 4.278832 15 O 3.391267 3.998260 5.196238 3.457599 4.641836 16 O 3.206825 3.736352 4.884499 3.284124 4.445463 17 C 4.549333 4.884438 6.027164 4.118228 5.018940 18 H 5.140800 5.403545 6.462677 4.680399 5.457245 19 H 4.745639 4.805170 5.917364 3.792616 4.472219 20 H 5.096129 5.631959 6.819309 4.929276 5.910350 21 H 3.493094 4.871733 5.858879 5.197607 6.624023 22 C 3.620242 4.997498 5.850788 5.484121 6.877690 23 C 4.640878 6.012686 6.697135 6.671094 8.034248 24 C 5.744667 7.023058 7.689043 7.601124 8.910611 25 C 6.010497 7.170033 7.927892 7.531759 8.781003 26 C 5.268051 6.350833 7.235943 6.512103 7.746529 27 C 4.051553 5.228083 6.189689 5.411199 6.734021 28 H 3.766275 4.793629 5.865694 4.731764 6.022703 29 H 5.852696 6.782056 7.700341 6.753575 7.887641 30 H 7.014667 8.110657 8.834765 8.436890 9.630835 31 H 6.609368 7.883138 8.456049 8.551898 9.846477 32 H 4.844613 6.240456 6.811281 7.052869 8.414514 33 H 3.955672 5.305424 5.911022 6.102590 7.448323 34 H 3.548899 4.534106 4.671501 5.688542 6.817298 35 H 2.344867 2.685956 2.451300 4.019762 4.908948 36 C 2.788627 3.407336 3.379504 4.590996 5.566022 37 C 3.876598 4.703508 4.768636 5.794350 6.832555 38 C 4.973692 5.599218 5.555700 6.604693 7.501858 39 C 5.229145 5.496343 5.272086 6.429289 7.094227 40 C 4.486484 4.440090 4.056773 5.374382 5.886802 41 C 3.231792 3.241043 2.887805 4.342879 5.007776 42 H 2.997308 2.550288 1.930964 3.645864 4.124426 43 H 5.126014 4.788101 4.261636 5.585225 5.839133 44 H 6.255230 6.451557 6.193291 7.306178 7.875433 45 H 5.872831 6.608818 6.621748 7.582125 8.524842 46 H 4.168633 5.233466 5.427353 6.308425 7.467333 11 12 13 14 15 11 H 0.000000 12 H 1.796215 0.000000 13 H 1.795313 1.780105 0.000000 14 C 4.362878 4.859168 4.933242 0.000000 15 O 4.535393 5.411032 5.174463 1.215061 0.000000 16 O 4.437581 4.787618 5.315070 1.349422 2.263554 17 C 4.694761 5.396183 5.943498 2.351997 2.650982 18 H 5.136739 5.637251 6.467649 3.232914 3.710795 19 H 3.956879 4.946726 5.370288 2.663098 2.670568 20 H 5.565492 6.382530 6.761674 2.641932 2.620150 21 H 6.941179 7.027637 7.179971 2.750470 3.379050 22 C 7.282556 7.479499 7.122558 3.542808 3.700441 23 C 8.523268 8.604073 8.180170 4.933649 5.089440 24 C 9.343943 9.580522 8.954486 5.884094 5.789221 25 C 9.081579 9.571255 8.792631 5.765946 5.385327 26 C 7.938104 8.584893 7.827907 4.634854 4.098380 27 C 6.965108 7.492922 6.945477 3.350470 3.033047 28 H 6.131043 6.816673 6.321193 2.522529 1.989372 29 H 7.951714 8.805293 7.939854 4.947059 4.166197 30 H 9.898571 10.464994 9.575939 6.741687 6.254972 31 H 10.330070 10.485407 9.846644 6.922372 6.869715 32 H 8.993262 8.869067 8.581033 5.453082 5.807513 33 H 8.037697 7.590575 7.930053 4.550045 5.444019 34 H 7.649423 6.783383 7.119253 5.307430 6.297913 35 H 5.876824 4.883310 5.013135 4.815627 5.716019 36 C 6.442780 5.916377 5.392540 4.998016 5.528302 37 C 7.643533 7.261016 6.628401 5.716569 6.103001 38 C 8.290706 8.010859 7.116735 6.718612 6.922095 39 C 7.893687 7.622107 6.527868 7.078482 7.216363 40 C 6.741780 6.356333 5.268232 6.520784 6.746424 41 C 5.929816 5.382235 4.587965 5.486946 5.907000 42 H 5.112057 4.400157 3.691874 5.315928 5.813708 43 H 6.672109 6.302495 5.058420 7.106476 7.272384 44 H 8.634701 8.440602 7.215586 8.000965 8.036391 45 H 9.277223 9.061801 8.150810 7.428722 7.563021 46 H 8.241702 7.866791 7.389097 5.772415 6.208330 16 17 18 19 20 16 O 0.000000 17 C 1.438381 0.000000 18 H 2.022068 1.090314 0.000000 19 H 2.089770 1.093158 1.794931 0.000000 20 H 2.090995 1.093289 1.796466 1.779908 0.000000 21 H 3.174134 4.207146 4.747130 4.991667 4.053491 22 C 4.570357 5.603907 6.391758 6.092758 5.412745 23 C 5.918642 6.978597 7.725958 7.496326 6.755576 24 C 6.975366 7.909978 8.739271 8.343016 7.578237 25 C 6.953583 7.705758 8.633156 8.009712 7.287509 26 C 5.853168 6.490846 7.467600 6.719145 6.064872 27 C 4.542316 5.312304 6.246504 5.631793 4.990944 28 H 3.741642 4.373946 5.365106 4.606965 4.066392 29 H 6.169135 6.608042 7.637167 6.701503 6.120085 30 H 7.948327 8.625732 9.579261 8.876943 8.157131 31 H 7.982189 8.948657 9.748077 9.409081 8.614905 32 H 6.292935 7.450800 8.091072 8.049431 7.300542 33 H 4.748653 6.001507 6.281023 6.810241 6.099496 34 H 5.565272 6.981096 7.244407 7.579159 7.375037 35 H 5.236113 6.638039 7.021975 6.911578 7.242756 36 C 5.886005 7.228024 7.874377 7.416956 7.611202 37 C 6.713950 8.025188 8.730441 8.278994 8.246408 38 C 7.820421 9.062858 9.841456 9.211737 9.249930 39 C 8.189989 9.381324 10.179619 9.376602 9.661528 40 C 7.535602 8.719571 9.466189 8.634916 9.136418 41 C 6.384213 7.639608 8.309355 7.635906 8.123231 42 H 6.066831 7.283320 7.883615 7.204389 7.891564 43 H 8.091742 9.202039 9.946261 9.001164 9.675972 44 H 9.154701 10.296571 11.130919 10.238434 10.545777 45 H 8.560370 9.776451 10.576148 9.970218 9.867521 46 H 6.709156 8.027964 8.694075 8.413353 8.159992 21 22 23 24 25 21 H 0.000000 22 C 2.174323 0.000000 23 C 3.205116 1.406425 0.000000 24 C 4.391456 2.436737 1.395051 0.000000 25 C 4.785449 2.816924 2.417888 1.395154 0.000000 26 C 4.162066 2.427535 2.780367 2.409638 1.395939 27 C 2.879131 1.402091 2.413704 2.791607 2.424739 28 H 2.880584 2.157783 3.401595 3.877780 3.405527 29 H 4.924489 3.406223 3.867141 3.397238 2.156642 30 H 5.845533 3.903670 3.404178 2.157955 1.086773 31 H 5.262007 3.416743 2.150745 1.087087 2.158221 32 H 3.421961 2.160116 1.086211 2.149375 3.398573 33 H 2.380212 3.329640 3.595457 4.964414 5.891113 34 H 4.116087 4.440721 4.599010 5.904494 6.877441 35 H 4.893307 4.851613 5.334586 6.484381 7.128365 36 C 4.920623 3.928255 4.134601 4.976309 5.544635 37 C 5.136246 3.693199 3.434525 4.042891 4.760365 38 C 6.320232 4.607323 4.196679 4.377527 4.915971 39 C 7.180070 5.542027 5.366442 5.515354 5.810102 40 C 7.036061 5.707695 5.843692 6.235528 6.472762 41 C 5.999613 5.002851 5.326049 6.007962 6.357981 42 H 6.203722 5.528711 6.053171 6.838573 7.126985 43 H 7.917249 6.644598 6.860765 7.203561 7.322476 44 H 8.144047 6.389827 6.126719 6.067623 6.254960 45 H 6.754592 4.890320 4.192865 4.091328 4.693896 46 H 4.668979 3.263001 2.725152 3.451721 4.424198 26 27 28 29 30 26 C 0.000000 27 C 1.394833 0.000000 28 H 2.152127 1.086243 0.000000 29 H 1.086852 2.146831 2.466035 0.000000 30 H 2.159136 3.409436 4.301706 2.489608 0.000000 31 H 3.398834 3.878562 4.964776 4.301584 2.491460 32 H 3.866383 3.399635 4.302440 4.953204 4.296790 33 H 5.731467 4.599059 4.909634 6.693345 6.934013 34 H 6.775440 5.684686 5.967394 7.726000 7.884844 35 H 6.780655 5.708044 5.755803 7.541648 8.094918 36 C 5.395316 4.652539 4.962135 6.155205 6.390437 37 C 4.948978 4.487745 5.079541 5.793925 5.508112 38 C 5.268400 5.142214 5.781339 5.986098 5.429951 39 C 5.972887 5.860208 6.323369 6.514596 6.252214 40 C 6.353835 5.994574 6.237703 6.844437 7.045575 41 C 6.094655 5.447249 5.597332 6.679886 7.108153 42 H 6.694163 5.911855 5.874722 7.212808 7.921606 43 H 7.125132 6.803092 6.942267 7.498508 7.835837 44 H 6.512281 6.591581 7.079414 6.956265 6.527968 45 H 5.320572 5.420216 6.200256 6.053152 5.049592 46 H 4.770687 4.293006 5.017516 5.735402 5.218644 31 32 33 34 35 31 H 0.000000 32 H 2.467305 0.000000 33 H 5.486736 3.058952 0.000000 34 H 6.324841 3.974236 2.291239 0.000000 35 H 7.068233 5.101265 4.086183 2.357395 0.000000 36 C 5.500226 4.098188 4.523735 3.332956 2.141332 37 C 4.375401 3.345963 4.669094 3.796346 3.353668 38 C 4.544631 4.246770 6.014013 5.147968 4.500140 39 C 5.767554 5.528024 7.029668 5.954925 4.766638 40 C 6.663401 6.016610 6.939764 5.671870 4.004702 41 C 6.551319 5.421552 5.817043 4.484033 2.654295 42 H 7.462508 6.158824 6.085841 4.669091 2.468927 43 H 7.647476 7.082024 7.912271 6.577568 4.698254 44 H 6.216450 6.332465 8.051638 7.008055 5.828448 45 H 4.017865 4.212746 6.417162 5.753862 5.436648 46 H 3.690190 2.397711 3.980276 3.420942 3.686533 36 37 38 39 40 36 C 0.000000 37 C 1.400959 0.000000 38 C 2.429747 1.395174 0.000000 39 C 2.814551 2.420254 1.394646 0.000000 40 C 2.432571 2.787650 2.412380 1.398306 0.000000 41 C 1.407637 2.414222 2.785585 2.418989 1.391383 42 H 2.154561 3.396135 3.872158 3.405727 2.155204 43 H 3.413803 3.874666 3.399812 2.159294 1.087032 44 H 3.901386 3.405975 2.157644 1.086841 2.160256 45 H 3.408536 2.148617 1.086811 2.157167 3.401020 46 H 2.152917 1.082080 2.147087 3.396829 3.869479 41 42 43 44 45 41 C 0.000000 42 H 1.086697 0.000000 43 H 2.147775 2.477932 0.000000 44 H 3.404023 4.304369 2.491013 0.000000 45 H 3.872354 4.958919 4.303402 2.490390 0.000000 46 H 3.397814 4.292976 4.956490 4.294470 2.463767 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.360554 1.454811 1.613747 2 6 0 0.546460 0.423694 2.639439 3 6 0 0.441391 -0.918248 2.538956 4 6 0 0.153280 -1.719989 1.350347 5 6 0 -1.281515 -0.574656 0.435347 6 6 0 -1.159193 0.716032 0.544350 7 6 0 -1.984423 1.821052 0.028777 8 8 0 -1.796880 3.002048 0.254816 9 8 0 -2.972702 1.371343 -0.780885 10 6 0 -3.814375 2.389899 -1.344794 11 1 0 -4.529685 1.858690 -1.973298 12 1 0 -4.330397 2.943452 -0.555566 13 1 0 -3.222761 3.089172 -1.941452 14 6 0 -2.260059 -1.441502 -0.243490 15 8 0 -2.117970 -1.930847 -1.346543 16 8 0 -3.357341 -1.618783 0.521680 17 6 0 -4.386928 -2.430532 -0.069888 18 1 0 -5.174500 -2.491191 0.681667 19 1 0 -4.763679 -1.965543 -0.984676 20 1 0 -4.002962 -3.425897 -0.308845 21 1 0 -0.509316 -2.563301 1.556941 22 6 0 1.189652 -2.028790 0.309751 23 6 0 2.540571 -2.081480 0.697402 24 6 0 3.521534 -2.533468 -0.185540 25 6 0 3.172833 -2.926795 -1.477885 26 6 0 1.833160 -2.886480 -1.868136 27 6 0 0.846656 -2.456669 -0.980649 28 1 0 -0.190219 -2.420156 -1.302333 29 1 0 1.549020 -3.188073 -2.872901 30 1 0 3.936810 -3.265809 -2.172496 31 1 0 4.558115 -2.575179 0.139297 32 1 0 2.820848 -1.790174 1.705588 33 1 0 0.352413 -1.459733 3.481770 34 1 0 0.542663 0.816865 3.656938 35 1 0 -0.211998 2.301834 1.988806 36 6 0 1.372341 1.883690 0.610282 37 6 0 2.665565 1.347804 0.554739 38 6 0 3.601576 1.840035 -0.355262 39 6 0 3.262071 2.877062 -1.223793 40 6 0 1.977671 3.427204 -1.169758 41 6 0 1.043774 2.939247 -0.261088 42 1 0 0.038798 3.351640 -0.231692 43 1 0 1.702575 4.237400 -1.840238 44 1 0 3.990856 3.257600 -1.934628 45 1 0 4.598777 1.408653 -0.380965 46 1 0 2.948219 0.558135 1.238425 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2417625 0.1969139 0.1372014 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2300.0994835371 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.36D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999607 0.017545 -0.009599 0.019633 Ang= 3.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.14838144 A.U. after 15 cycles NFock= 15 Conv=0.84D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.052156754 -0.041051372 -0.016535773 2 6 -0.006837287 -0.001129368 0.004307874 3 6 -0.002353418 -0.002685474 0.006767528 4 6 0.005602016 -0.033342909 -0.052257061 5 6 0.003767892 0.030399547 0.040176265 6 6 -0.043901325 0.030665577 0.011044546 7 6 0.008552248 -0.000387798 -0.000096189 8 8 -0.000137418 -0.012086208 0.000493514 9 8 -0.002541244 -0.001019064 -0.000262776 10 6 0.000470469 -0.000437835 -0.000295971 11 1 -0.000127977 -0.000075556 -0.000166786 12 1 0.000029000 -0.000046341 -0.000005186 13 1 0.000107430 0.000003145 0.000031236 14 6 -0.005213453 -0.006628198 -0.009724734 15 8 0.002826613 -0.004632388 0.001660593 16 8 0.001245929 0.001261344 0.001593431 17 6 0.000384498 -0.000372553 0.000634225 18 1 0.000089907 0.000017146 0.000049165 19 1 -0.000235089 0.000212789 -0.000062403 20 1 0.000025669 -0.000197231 -0.000020865 21 1 -0.001058703 0.004280180 0.004562833 22 6 -0.000622595 0.003997831 0.009353934 23 6 0.001132487 -0.000475130 -0.000044055 24 6 -0.000647417 0.000228470 -0.001145551 25 6 -0.000169972 0.000320838 0.000559331 26 6 -0.001126113 -0.000514509 -0.000460537 27 6 0.001093268 0.001279484 -0.001909509 28 1 0.000145814 0.004874637 0.001128674 29 1 0.000183209 -0.000011258 0.000155328 30 1 0.000125420 0.000069698 0.000253453 31 1 -0.000047201 0.000087921 -0.000226613 32 1 0.000093217 -0.000375906 0.000099853 33 1 -0.001019052 0.002606877 0.000439624 34 1 -0.000292911 0.002838330 0.001425730 35 1 -0.005669872 0.004371816 0.002282636 36 6 -0.003176043 0.005835792 -0.002437880 37 6 -0.001589477 -0.001619085 -0.000397843 38 6 0.000525300 0.000231788 -0.000716002 39 6 -0.000071475 0.000458836 -0.000325517 40 6 0.001037140 0.001674072 0.001726182 41 6 0.000057139 0.003223457 -0.003353760 42 1 -0.002942443 0.007755053 0.000530530 43 1 -0.000153592 0.000070834 -0.000130533 44 1 -0.000114650 0.000299097 0.000110672 45 1 0.000035031 0.000170865 -0.000128394 46 1 0.000362277 -0.000147241 0.001316780 ------------------------------------------------------------------- Cartesian Forces: Max 0.052257061 RMS 0.010448211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037484910 RMS 0.006161484 Search for a saddle point. Step number 3 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02109 0.00795 0.00974 0.01045 0.01068 Eigenvalues --- 0.01182 0.01206 0.01249 0.01405 0.01484 Eigenvalues --- 0.01496 0.01539 0.01723 0.01756 0.01926 Eigenvalues --- 0.01931 0.02013 0.02041 0.02053 0.02082 Eigenvalues --- 0.02091 0.02112 0.02116 0.02132 0.02134 Eigenvalues --- 0.02139 0.02149 0.02150 0.02150 0.02151 Eigenvalues --- 0.02155 0.02156 0.02164 0.02296 0.02342 Eigenvalues --- 0.02363 0.04738 0.05173 0.05676 0.06417 Eigenvalues --- 0.07502 0.08019 0.08865 0.10163 0.10172 Eigenvalues --- 0.10637 0.10642 0.14195 0.14581 0.15822 Eigenvalues --- 0.15879 0.15993 0.15995 0.15997 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 0.16009 0.20085 0.20532 0.21998 Eigenvalues --- 0.21999 0.22000 0.22005 0.23095 0.23413 Eigenvalues --- 0.23476 0.24804 0.24833 0.24881 0.24949 Eigenvalues --- 0.24978 0.24997 0.25000 0.25000 0.25000 Eigenvalues --- 0.25752 0.31517 0.32668 0.33256 0.34031 Eigenvalues --- 0.34423 0.34442 0.34443 0.34452 0.34455 Eigenvalues --- 0.34753 0.34756 0.34777 0.34778 0.34841 Eigenvalues --- 0.34864 0.35063 0.35149 0.35152 0.35175 Eigenvalues --- 0.35182 0.35182 0.35187 0.35194 0.35316 Eigenvalues --- 0.35447 0.35614 0.39784 0.40036 0.41502 Eigenvalues --- 0.41546 0.41882 0.41884 0.45252 0.45282 Eigenvalues --- 0.45734 0.45872 0.46373 0.46399 0.46459 Eigenvalues --- 0.46762 0.52541 0.54115 0.55144 0.63688 Eigenvalues --- 0.96746 0.97828 Eigenvectors required to have negative eigenvalues: D40 R9 D38 D39 R2 1 0.38581 -0.35354 0.34127 0.33030 -0.31394 D36 D37 D35 D28 D6 1 0.29481 0.28576 0.23930 0.11745 -0.10900 RFO step: Lambda0=1.029464775D-02 Lambda=-6.57383949D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.629 Iteration 1 RMS(Cart)= 0.24816183 RMS(Int)= 0.00770323 Iteration 2 RMS(Cart)= 0.01834386 RMS(Int)= 0.00049733 Iteration 3 RMS(Cart)= 0.00010880 RMS(Int)= 0.00049632 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00049632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77076 0.00393 0.00000 0.00540 0.00481 2.77557 R2 3.77900 -0.03595 0.00000 -0.15024 -0.15003 3.62896 R3 2.05792 0.00026 0.00000 0.00037 0.00037 2.05829 R4 2.81220 0.01613 0.00000 0.03392 0.03392 2.84611 R5 2.55074 -0.00350 0.00000 -0.00446 -0.00521 2.54554 R6 2.06136 0.00014 0.00000 0.00042 0.00042 2.06179 R7 2.76352 0.00219 0.00000 0.00153 0.00120 2.76472 R8 2.06147 -0.00007 0.00000 -0.00001 -0.00001 2.06146 R9 3.87631 -0.03748 0.00000 -0.14574 -0.14524 3.73107 R10 2.06395 -0.00046 0.00000 -0.00138 -0.00138 2.06257 R11 2.83602 0.00609 0.00000 0.01176 0.01176 2.84778 R12 2.45862 0.00783 0.00000 0.00865 0.00940 2.46801 R13 2.78361 0.00449 0.00000 0.00823 0.00823 2.79184 R14 2.78239 0.00605 0.00000 0.01196 0.01196 2.79435 R15 2.29974 -0.00070 0.00000 -0.00059 -0.00059 2.29915 R16 2.55951 -0.00055 0.00000 -0.00078 -0.00078 2.55872 R17 2.71481 0.00059 0.00000 0.00110 0.00110 2.71591 R18 2.06047 -0.00005 0.00000 -0.00009 -0.00009 2.06038 R19 2.06628 0.00001 0.00000 0.00003 0.00003 2.06630 R20 2.06577 -0.00004 0.00000 -0.00009 -0.00009 2.06568 R21 2.29613 0.00019 0.00000 0.00019 0.00019 2.29633 R22 2.55004 -0.00016 0.00000 -0.00024 -0.00024 2.54980 R23 2.71815 0.00041 0.00000 0.00073 0.00073 2.71888 R24 2.06039 -0.00002 0.00000 -0.00003 -0.00003 2.06036 R25 2.06577 -0.00005 0.00000 -0.00010 -0.00010 2.06567 R26 2.06602 -0.00008 0.00000 -0.00015 -0.00015 2.06586 R27 2.65776 -0.00001 0.00000 0.00029 0.00031 2.65806 R28 2.64957 0.00198 0.00000 0.00382 0.00384 2.65341 R29 2.63627 -0.00039 0.00000 -0.00067 -0.00067 2.63559 R30 2.05264 -0.00003 0.00000 -0.00024 -0.00024 2.05240 R31 2.63646 -0.00161 0.00000 -0.00299 -0.00300 2.63345 R32 2.05430 0.00001 0.00000 0.00002 0.00002 2.05431 R33 2.63794 -0.00047 0.00000 -0.00083 -0.00084 2.63710 R34 2.05370 0.00008 0.00000 0.00018 0.00018 2.05388 R35 2.63585 -0.00019 0.00000 -0.00035 -0.00036 2.63550 R36 2.05385 0.00008 0.00000 0.00018 0.00018 2.05403 R37 2.05270 -0.00453 0.00000 -0.00916 -0.00916 2.04354 R38 2.64743 0.00099 0.00000 0.00187 0.00189 2.64931 R39 2.66005 0.00289 0.00000 0.00542 0.00544 2.66549 R40 2.63650 0.00028 0.00000 0.00021 0.00022 2.63672 R41 2.04483 0.00130 0.00000 0.00242 0.00242 2.04725 R42 2.63550 -0.00290 0.00000 -0.00503 -0.00504 2.63046 R43 2.05378 0.00011 0.00000 0.00024 0.00024 2.05401 R44 2.64241 -0.00173 0.00000 -0.00297 -0.00299 2.63943 R45 2.05383 0.00016 0.00000 0.00034 0.00034 2.05417 R46 2.62933 0.00171 0.00000 0.00285 0.00284 2.63218 R47 2.05419 0.00013 0.00000 0.00026 0.00026 2.05445 R48 2.05356 -0.00707 0.00000 -0.01492 -0.01492 2.03864 A1 1.78303 -0.00476 0.00000 -0.02810 -0.02797 1.75506 A2 1.95273 -0.00020 0.00000 -0.00830 -0.00853 1.94420 A3 2.19960 -0.01556 0.00000 -0.06219 -0.06073 2.13886 A4 1.64282 0.00187 0.00000 0.00456 0.00350 1.64633 A5 1.83648 0.01717 0.00000 0.06517 0.06387 1.90035 A6 1.94500 0.00766 0.00000 0.04849 0.04684 1.99184 A7 2.26167 -0.00052 0.00000 -0.01160 -0.01265 2.24902 A8 1.98079 0.00158 0.00000 0.00842 0.00891 1.98971 A9 2.01253 -0.00089 0.00000 0.00055 0.00084 2.01337 A10 2.24068 -0.00159 0.00000 -0.01585 -0.01651 2.22416 A11 2.02139 -0.00037 0.00000 0.00217 0.00229 2.02367 A12 1.99793 0.00206 0.00000 0.01043 0.01069 2.00862 A13 1.76629 -0.00487 0.00000 -0.03022 -0.03029 1.73600 A14 1.97044 -0.00069 0.00000 -0.00331 -0.00403 1.96641 A15 2.14162 -0.00784 0.00000 -0.02611 -0.02493 2.11669 A16 1.66208 0.00058 0.00000 -0.01412 -0.01424 1.64784 A17 1.86359 0.01424 0.00000 0.05310 0.05232 1.91591 A18 1.97276 0.00218 0.00000 0.02354 0.02321 1.99596 A19 2.03843 0.00504 0.00000 0.01451 0.01404 2.05247 A20 1.91947 0.01029 0.00000 0.02625 0.02623 1.94570 A21 2.32521 -0.01531 0.00000 -0.04040 -0.04037 2.28484 A22 2.07458 0.00153 0.00000 0.00634 0.00568 2.08027 A23 1.91339 0.02262 0.00000 0.05844 0.05860 1.97199 A24 2.29494 -0.02417 0.00000 -0.06528 -0.06502 2.22992 A25 2.18573 0.01002 0.00000 0.02980 0.02828 2.21401 A26 1.94883 -0.00283 0.00000 -0.00799 -0.00946 1.93937 A27 2.14801 -0.00694 0.00000 -0.01850 -0.01994 2.12807 A28 2.01167 0.00130 0.00000 0.00318 0.00318 2.01485 A29 1.83921 0.00032 0.00000 0.00105 0.00105 1.84025 A30 1.93061 0.00001 0.00000 0.00014 0.00014 1.93075 A31 1.92912 -0.00010 0.00000 -0.00024 -0.00024 1.92888 A32 1.93168 -0.00014 0.00000 -0.00057 -0.00057 1.93111 A33 1.93058 -0.00013 0.00000 -0.00052 -0.00052 1.93006 A34 1.90237 0.00004 0.00000 0.00015 0.00015 1.90251 A35 2.18668 0.00811 0.00000 0.02349 0.02348 2.21016 A36 1.93497 -0.00324 0.00000 -0.00931 -0.00932 1.92566 A37 2.16150 -0.00485 0.00000 -0.01412 -0.01413 2.14737 A38 2.00753 0.00077 0.00000 0.00204 0.00204 2.00958 A39 1.83895 0.00015 0.00000 0.00047 0.00047 1.83942 A40 1.92923 -0.00056 0.00000 -0.00192 -0.00192 1.92731 A41 1.93083 0.00033 0.00000 0.00132 0.00132 1.93214 A42 1.93002 0.00013 0.00000 0.00037 0.00037 1.93039 A43 1.93231 -0.00013 0.00000 -0.00049 -0.00050 1.93182 A44 1.90223 0.00007 0.00000 0.00025 0.00025 1.90248 A45 2.07134 -0.00888 0.00000 -0.02447 -0.02452 2.04682 A46 2.13176 0.01246 0.00000 0.03062 0.03036 2.16213 A47 2.06828 -0.00344 0.00000 -0.01027 -0.01030 2.05798 A48 2.10960 0.00272 0.00000 0.00835 0.00837 2.11798 A49 2.08706 -0.00172 0.00000 -0.00589 -0.00592 2.08114 A50 2.08621 -0.00098 0.00000 -0.00263 -0.00265 2.08356 A51 2.09655 -0.00019 0.00000 -0.00101 -0.00101 2.09554 A52 2.08727 0.00019 0.00000 0.00085 0.00085 2.08811 A53 2.09937 0.00000 0.00000 0.00017 0.00017 2.09954 A54 2.08367 -0.00082 0.00000 -0.00317 -0.00319 2.08048 A55 2.09936 0.00034 0.00000 0.00127 0.00128 2.10064 A56 2.10014 0.00049 0.00000 0.00189 0.00190 2.10204 A57 2.10572 0.00099 0.00000 0.00305 0.00305 2.10876 A58 2.09593 -0.00052 0.00000 -0.00159 -0.00159 2.09434 A59 2.08153 -0.00047 0.00000 -0.00145 -0.00145 2.08008 A60 2.10204 0.00075 0.00000 0.00283 0.00283 2.10486 A61 2.08956 0.00180 0.00000 0.00627 0.00620 2.09576 A62 2.09098 -0.00255 0.00000 -0.00963 -0.00967 2.08131 A63 2.14612 -0.02013 0.00000 -0.05675 -0.05676 2.08936 A64 2.06556 0.02643 0.00000 0.07325 0.07303 2.13860 A65 2.06890 -0.00637 0.00000 -0.01815 -0.01817 2.05074 A66 2.10622 0.00478 0.00000 0.01470 0.01471 2.12093 A67 2.08889 -0.00271 0.00000 -0.00855 -0.00856 2.08033 A68 2.08786 -0.00205 0.00000 -0.00612 -0.00612 2.08174 A69 2.10043 0.00000 0.00000 -0.00107 -0.00108 2.09935 A70 2.08399 0.00019 0.00000 0.00126 0.00126 2.08525 A71 2.09876 -0.00019 0.00000 -0.00019 -0.00018 2.09858 A72 2.08528 -0.00187 0.00000 -0.00680 -0.00683 2.07845 A73 2.09951 0.00067 0.00000 0.00231 0.00232 2.10184 A74 2.09838 0.00120 0.00000 0.00447 0.00448 2.10286 A75 2.09877 0.00232 0.00000 0.00696 0.00693 2.10570 A76 2.09654 -0.00123 0.00000 -0.00378 -0.00377 2.09277 A77 2.08787 -0.00108 0.00000 -0.00317 -0.00316 2.08471 A78 2.10666 0.00113 0.00000 0.00421 0.00422 2.11088 A79 2.07566 0.00201 0.00000 0.00799 0.00796 2.08363 A80 2.10053 -0.00311 0.00000 -0.01196 -0.01198 2.08855 D1 0.64844 0.00278 0.00000 0.04469 0.04400 0.69245 D2 -2.22470 0.00205 0.00000 0.05638 0.05647 -2.16823 D3 2.38589 0.00269 0.00000 0.03494 0.03345 2.41934 D4 -0.48726 0.00196 0.00000 0.04664 0.04591 -0.44135 D5 -1.43311 -0.00651 0.00000 0.02103 0.02017 -1.41294 D6 1.97693 -0.00724 0.00000 0.03273 0.03264 2.00956 D7 -0.55233 -0.00432 0.00000 -0.05118 -0.05146 -0.60380 D8 2.56731 -0.00555 0.00000 -0.07307 -0.07387 2.49344 D9 -2.53226 -0.00379 0.00000 -0.03895 -0.03888 -2.57114 D10 0.58738 -0.00502 0.00000 -0.06084 -0.06129 0.52610 D11 1.76922 -0.01587 0.00000 -0.10445 -0.10493 1.66429 D12 -1.39433 -0.01710 0.00000 -0.12635 -0.12733 -1.52166 D13 -0.02446 0.00564 0.00000 -0.00513 -0.00580 -0.03026 D14 -3.08742 0.00680 0.00000 0.02030 0.01990 -3.06752 D15 -2.08210 0.00657 0.00000 0.01476 0.01649 -2.06561 D16 1.13812 0.00773 0.00000 0.04020 0.04219 1.18031 D17 2.44219 -0.00599 0.00000 -0.03688 -0.03834 2.40385 D18 -0.62077 -0.00483 0.00000 -0.01145 -0.01264 -0.63342 D19 0.04022 0.00053 0.00000 0.00344 0.00340 0.04362 D20 -2.85682 -0.00030 0.00000 0.01852 0.01917 -2.83765 D21 2.90938 0.00158 0.00000 -0.00748 -0.00823 2.90115 D22 0.01234 0.00075 0.00000 0.00759 0.00753 0.01988 D23 -0.70015 -0.00277 0.00000 -0.04409 -0.04301 -0.74316 D24 -2.45652 -0.00095 0.00000 -0.01322 -0.01224 -2.46876 D25 1.36769 0.00745 0.00000 -0.01432 -0.01348 1.35421 D26 2.19962 -0.00222 0.00000 -0.05990 -0.05960 2.14002 D27 0.44325 -0.00040 0.00000 -0.02903 -0.02883 0.41442 D28 -2.01573 0.00800 0.00000 -0.03013 -0.03007 -2.04580 D29 0.60931 0.00372 0.00000 0.04386 0.04412 0.65343 D30 -2.54316 0.00533 0.00000 0.07205 0.07284 -2.47032 D31 2.60962 0.00222 0.00000 0.03097 0.03129 2.64091 D32 -0.54285 0.00383 0.00000 0.05917 0.06001 -0.48284 D33 -1.64949 0.00833 0.00000 0.06409 0.06432 -1.58517 D34 1.48123 0.00993 0.00000 0.09228 0.09304 1.57427 D35 0.48807 -0.00397 0.00000 -0.16274 -0.16245 0.32562 D36 -2.82052 -0.00338 0.00000 -0.19283 -0.19268 -3.01320 D37 2.50855 -0.00338 0.00000 -0.17484 -0.17554 2.33301 D38 -0.80004 -0.00279 0.00000 -0.20494 -0.20577 -1.00580 D39 -1.97012 0.00543 0.00000 -0.15456 -0.15395 -2.12406 D40 1.00448 0.00603 0.00000 -0.18465 -0.18418 0.82031 D41 -0.02705 0.00061 0.00000 0.00570 0.00587 -0.02118 D42 -3.14104 0.00134 0.00000 0.03106 0.02993 -3.11111 D43 3.12857 -0.00172 0.00000 -0.03134 -0.03014 3.09844 D44 0.01458 -0.00099 0.00000 -0.00597 -0.00608 0.00850 D45 -1.44128 -0.00116 0.00000 -0.01364 -0.01316 -1.45444 D46 1.70878 -0.00375 0.00000 -0.02078 -0.02037 1.68842 D47 1.68699 0.00103 0.00000 0.02151 0.02109 1.70808 D48 -1.44613 -0.00155 0.00000 0.01436 0.01388 -1.43225 D49 -0.03900 -0.00676 0.00000 -0.07910 -0.07993 -0.11893 D50 3.06574 0.00057 0.00000 0.01946 0.01960 3.08534 D51 3.07693 -0.00762 0.00000 -0.10312 -0.10326 2.97367 D52 -0.10151 -0.00029 0.00000 -0.00456 -0.00373 -0.10524 D53 -3.12561 -0.00376 0.00000 -0.04619 -0.04507 3.11251 D54 -0.01994 0.00380 0.00000 0.05107 0.04995 0.03001 D55 3.12360 0.00002 0.00000 0.00059 0.00059 3.12418 D56 -1.07126 0.00005 0.00000 0.00060 0.00060 -1.07066 D57 1.03736 0.00005 0.00000 0.00072 0.00072 1.03808 D58 3.11911 0.00155 0.00000 0.00022 0.00016 3.11927 D59 -0.01416 -0.00106 0.00000 -0.00702 -0.00696 -0.02112 D60 3.11583 0.00007 0.00000 -0.00013 -0.00013 3.11570 D61 -1.08189 0.00002 0.00000 -0.00043 -0.00043 -1.08231 D62 1.02678 -0.00004 0.00000 -0.00052 -0.00052 1.02626 D63 2.99419 0.00218 0.00000 -0.01958 -0.01903 2.97517 D64 -0.12030 0.00157 0.00000 -0.01209 -0.01164 -0.13194 D65 0.01345 0.00004 0.00000 0.00536 0.00527 0.01872 D66 -3.10104 -0.00057 0.00000 0.01285 0.01266 -3.08838 D67 -3.00734 0.00001 0.00000 0.02270 0.02306 -2.98428 D68 0.17165 -0.00015 0.00000 0.03948 0.03983 0.21148 D69 -0.03246 0.00010 0.00000 -0.00866 -0.00862 -0.04108 D70 -3.13666 -0.00006 0.00000 0.00813 0.00815 -3.12851 D71 0.01292 -0.00026 0.00000 -0.00027 -0.00019 0.01274 D72 -3.13071 -0.00023 0.00000 0.00223 0.00223 -3.12848 D73 3.12743 0.00034 0.00000 -0.00781 -0.00764 3.11980 D74 -0.01620 0.00036 0.00000 -0.00531 -0.00522 -0.02142 D75 -0.02036 0.00033 0.00000 -0.00163 -0.00167 -0.02203 D76 3.12623 0.00026 0.00000 -0.00024 -0.00028 3.12596 D77 3.12329 0.00030 0.00000 -0.00415 -0.00411 3.11919 D78 -0.01330 0.00023 0.00000 -0.00276 -0.00271 -0.01601 D79 0.00133 -0.00020 0.00000 -0.00168 -0.00170 -0.00037 D80 3.13906 0.00006 0.00000 -0.00043 -0.00036 3.13870 D81 3.13792 -0.00013 0.00000 -0.00306 -0.00310 3.13482 D82 -0.00753 0.00014 0.00000 -0.00182 -0.00176 -0.00929 D83 0.02546 0.00003 0.00000 0.00708 0.00715 0.03262 D84 3.12963 0.00028 0.00000 -0.00937 -0.00914 3.12049 D85 -3.11230 -0.00023 0.00000 0.00584 0.00582 -3.10648 D86 -0.00813 0.00002 0.00000 -0.01061 -0.01047 -0.01860 D87 -3.07550 -0.00120 0.00000 0.00996 0.00894 -3.06656 D88 0.04365 -0.00029 0.00000 0.01139 0.01054 0.05419 D89 -0.01268 -0.00096 0.00000 -0.01162 -0.01143 -0.02411 D90 3.10647 -0.00006 0.00000 -0.01019 -0.00983 3.09664 D91 3.08136 -0.00089 0.00000 -0.01590 -0.01672 3.06464 D92 -0.08784 0.00062 0.00000 -0.00616 -0.00674 -0.09458 D93 0.01486 0.00093 0.00000 0.01041 0.01034 0.02520 D94 3.12884 0.00245 0.00000 0.02015 0.02031 -3.13403 D95 0.00154 0.00041 0.00000 0.00493 0.00477 0.00631 D96 -3.14100 0.00044 0.00000 0.00334 0.00334 -3.13766 D97 -3.11762 -0.00049 0.00000 0.00353 0.00320 -3.11442 D98 0.02301 -0.00046 0.00000 0.00194 0.00178 0.02479 D99 0.00769 0.00022 0.00000 0.00330 0.00339 0.01108 D100 -3.13800 -0.00023 0.00000 -0.00189 -0.00179 -3.13979 D101 -3.13294 0.00019 0.00000 0.00491 0.00482 -3.12812 D102 0.00456 -0.00026 0.00000 -0.00029 -0.00036 0.00420 D103 -0.00552 -0.00023 0.00000 -0.00447 -0.00437 -0.00989 D104 3.13909 -0.00090 0.00000 -0.00789 -0.00796 3.13113 D105 3.14016 0.00022 0.00000 0.00073 0.00082 3.14098 D106 0.00159 -0.00044 0.00000 -0.00270 -0.00277 -0.00118 D107 -0.00588 -0.00039 0.00000 -0.00259 -0.00276 -0.00864 D108 -3.11947 -0.00201 0.00000 -0.01279 -0.01308 -3.13255 D109 3.13271 0.00027 0.00000 0.00082 0.00081 3.13352 D110 0.01912 -0.00135 0.00000 -0.00938 -0.00951 0.00961 Item Value Threshold Converged? Maximum Force 0.037485 0.000450 NO RMS Force 0.006161 0.000300 NO Maximum Displacement 0.966606 0.001800 NO RMS Displacement 0.256460 0.001200 NO Predicted change in Energy=-3.202891D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049432 -0.018412 0.021389 2 6 0 0.099480 -0.041937 1.489116 3 6 0 1.176359 -0.032623 2.298289 4 6 0 2.583029 0.054505 1.905697 5 6 0 2.569393 -1.187751 0.371140 6 6 0 1.514911 -1.185930 -0.399409 7 6 0 1.252799 -2.040107 -1.577647 8 8 0 0.204553 -2.141288 -2.186905 9 8 0 2.334135 -2.795814 -1.882580 10 6 0 2.167855 -3.691457 -2.994208 11 1 0 3.127326 -4.197217 -3.105493 12 1 0 1.372538 -4.413850 -2.791148 13 1 0 1.919609 -3.134290 -3.901308 14 6 0 3.802682 -1.999639 0.321370 15 8 0 4.868491 -1.670478 -0.160631 16 8 0 3.596063 -3.201956 0.897864 17 6 0 4.727379 -4.090706 0.880408 18 1 0 4.397645 -4.989138 1.402750 19 1 0 5.011546 -4.326377 -0.148470 20 1 0 5.581817 -3.638768 1.391088 21 1 0 3.230459 -0.575625 2.518127 22 6 0 3.200737 1.366087 1.494389 23 6 0 2.529015 2.542126 1.874139 24 6 0 3.116199 3.797041 1.714201 25 6 0 4.387740 3.906677 1.154575 26 6 0 5.070720 2.747584 0.783848 27 6 0 4.496363 1.490048 0.967561 28 1 0 5.040059 0.609769 0.653048 29 1 0 6.062052 2.818232 0.343708 30 1 0 4.843853 4.883195 1.014371 31 1 0 2.576816 4.686995 2.028569 32 1 0 1.546138 2.467983 2.330244 33 1 0 1.002262 -0.347253 3.328197 34 1 0 -0.836401 -0.346125 1.960270 35 1 0 -0.710190 -0.698810 -0.361224 36 6 0 0.194618 1.252225 -0.774057 37 6 0 0.349214 2.475672 -0.107153 38 6 0 0.398144 3.684392 -0.802450 39 6 0 0.285588 3.701219 -2.189768 40 6 0 0.110064 2.494833 -2.871430 41 6 0 0.059697 1.288075 -2.177647 42 1 0 -0.068046 0.364820 -2.720871 43 1 0 0.010850 2.493426 -3.954062 44 1 0 0.325078 4.641407 -2.733917 45 1 0 0.522650 4.613360 -0.252042 46 1 0 0.412948 2.483648 0.974301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468768 0.000000 3 C 2.540559 1.347040 0.000000 4 C 3.158330 2.520090 1.463025 0.000000 5 C 2.799979 2.943336 2.643628 1.974399 0.000000 6 C 1.920364 2.622726 2.953355 2.827201 1.306017 7 C 2.844689 3.837690 4.365629 4.276751 2.501540 8 O 3.067121 4.234554 5.050529 5.218050 3.611827 9 O 4.069267 4.893451 5.143476 4.747348 2.778573 10 C 5.203153 6.139818 6.510043 6.181721 4.213709 11 H 6.059145 6.895262 7.095842 6.594348 4.631971 12 H 5.383386 6.249396 6.718333 6.594834 4.673354 13 H 5.347318 6.475507 6.971927 6.658067 4.739731 14 C 4.254660 4.348555 3.830788 2.866558 1.477376 15 O 5.097625 5.302572 4.728710 3.531092 2.408663 16 O 4.845798 4.749883 4.226208 3.556193 2.321317 17 C 6.261364 6.179037 5.575676 4.778308 3.652863 18 H 6.747090 6.554119 5.978772 5.383690 4.342495 19 H 6.573430 6.720602 6.255526 5.413817 4.010620 20 H 6.752061 6.557653 5.765011 4.785166 4.015280 21 H 4.082049 3.338670 2.136003 1.091467 2.328360 22 C 3.743967 3.405929 2.588581 1.506979 2.860484 23 C 4.017135 3.567669 2.939203 2.488407 4.021519 24 C 5.179610 4.887638 4.332489 3.785170 5.191431 25 C 5.959140 5.838890 5.209524 4.319768 5.465652 26 C 5.783201 5.743871 5.018878 3.834035 4.681220 27 C 4.790187 4.685251 3.887389 2.569383 3.352542 28 H 5.069513 5.053023 4.248254 2.813261 3.068344 29 H 6.655979 6.711542 5.984794 4.709735 5.314821 30 H 6.928076 6.855026 6.266117 5.405741 6.514852 31 H 5.705900 5.365724 4.930398 4.634123 6.104077 32 H 3.708517 3.016622 2.528001 2.660875 4.271946 33 H 3.457022 2.071341 1.090877 2.164195 3.450583 34 H 2.156700 1.091050 2.064884 3.443253 3.851377 35 H 1.089201 2.123866 3.328045 4.068379 3.395745 36 C 1.506098 2.608804 3.471881 3.784194 3.592286 37 C 2.515323 2.991454 3.572375 3.860511 4.310294 38 C 3.809340 4.384747 4.902693 5.028306 5.461631 39 C 4.333664 5.251670 5.905735 5.945552 5.972942 40 C 3.832555 5.044767 5.852436 5.906919 5.488532 41 C 2.557884 3.900726 4.798456 4.956067 4.350242 42 H 2.771400 4.232908 5.186374 5.341313 4.350528 43 H 4.702662 6.005340 6.843335 6.848446 6.229332 44 H 5.420480 6.310199 6.920573 6.903914 6.975486 45 H 4.663905 4.988236 5.340101 5.448317 6.183074 46 H 2.701942 2.596513 2.944038 3.387844 4.300376 6 7 8 9 10 6 C 0.000000 7 C 1.478704 0.000000 8 O 2.413481 1.216656 0.000000 9 O 2.337232 1.354019 2.248586 0.000000 10 C 3.665650 2.360282 2.628558 1.437199 0.000000 11 H 4.357823 3.240569 3.689614 2.022028 1.090304 12 H 4.019969 2.668628 2.625611 2.090024 1.093441 13 H 4.027802 2.653540 2.620429 2.088459 1.093111 14 C 2.532891 3.179592 4.388398 2.765487 4.065460 15 O 3.396807 3.900998 5.106835 3.264116 4.405332 16 O 3.174661 3.601241 4.705652 3.080306 4.174640 17 C 4.516149 4.724373 5.802120 3.877946 4.660817 18 H 5.101208 5.241145 6.211110 4.456696 5.097958 19 H 4.706573 4.625770 5.660124 3.538119 4.072828 20 H 5.075629 5.487212 6.630192 4.687740 5.557763 21 H 3.439126 4.778202 5.809022 5.009877 6.420543 22 C 3.597397 4.983375 5.901756 5.429212 6.840548 23 C 4.482837 5.877109 6.620391 6.530278 7.917626 24 C 5.644596 6.955632 7.678546 7.550775 8.896408 25 C 6.050012 7.256523 8.077278 7.639698 8.937110 26 C 5.432900 6.563167 7.510395 6.732607 8.010093 27 C 4.233027 5.427779 6.446464 5.582755 6.925718 28 H 4.093759 5.132365 6.246260 5.034822 6.328710 29 H 6.104263 7.100985 8.081531 7.097271 8.287492 30 H 7.065047 8.218657 9.006366 8.582435 9.836378 31 H 6.443133 7.746722 8.367993 8.446799 9.777218 32 H 4.561036 5.973318 6.591651 6.787959 8.165477 33 H 3.855027 5.195751 5.854166 5.909445 7.246732 34 H 3.435407 4.444230 4.637376 5.551646 6.690564 35 H 2.278118 2.670597 2.500122 3.997483 4.916471 36 C 2.797880 3.550346 3.675891 4.710943 5.767385 37 C 3.853777 4.834365 5.065829 5.905983 7.048122 38 C 5.012948 5.839628 5.991056 6.848928 7.895494 39 C 5.347975 5.854315 5.843070 6.819263 7.670835 40 C 4.651075 4.852359 4.687336 5.823681 6.520717 41 C 3.376459 3.586124 3.432433 4.683832 5.468714 42 H 3.209325 2.972417 2.576821 4.057439 4.639757 43 H 5.332487 5.267135 4.963965 6.137162 6.620179 44 H 6.389325 6.843994 6.805784 7.750699 8.538161 45 H 5.885411 6.823413 7.033502 7.799744 8.899223 46 H 4.070283 5.261383 5.605952 6.302814 7.547231 11 12 13 14 15 11 H 0.000000 12 H 1.795835 0.000000 13 H 1.794914 1.780173 0.000000 14 C 4.126602 4.628366 4.760715 0.000000 15 O 4.253032 5.164048 4.983103 1.215163 0.000000 16 O 4.151762 4.474545 5.084008 1.349298 2.254975 17 C 4.296385 4.983944 5.626999 2.353752 2.638405 18 H 4.750274 5.202980 6.141185 3.234265 3.698562 19 H 3.508696 4.498196 5.006490 2.663796 2.659777 20 H 5.153215 5.984135 6.455673 2.645064 2.605923 21 H 6.689669 6.809716 7.033793 2.679738 3.325296 22 C 7.219048 7.424002 7.142005 3.614751 3.839430 23 C 8.400801 8.455054 8.120891 4.965979 5.230628 24 C 9.334760 9.526660 9.000507 6.001061 6.039808 25 C 9.241749 9.689754 9.012705 5.993420 5.750264 26 C 8.193535 8.817215 8.153321 4.935375 4.522411 27 C 7.128044 7.664345 7.192361 3.616168 3.376421 28 H 6.394708 7.109847 6.670633 2.906909 2.427145 29 H 8.350218 9.171798 8.403126 5.321385 4.671987 30 H 10.117985 10.628595 9.848613 6.995548 6.658217 31 H 10.275742 10.368477 9.837066 7.009161 7.103648 32 H 8.744843 8.580117 8.387919 5.393256 5.862537 33 H 7.792977 7.356677 7.802234 4.428740 5.373134 34 H 7.496932 6.633383 7.051776 5.190491 6.228798 35 H 5.873363 4.903449 5.037818 4.745957 5.666221 36 C 6.613077 6.128667 5.656573 4.979227 5.546492 37 C 7.825305 7.464351 6.952225 5.669082 6.133293 38 C 8.652873 8.395587 7.642788 6.720272 7.005038 39 C 8.443892 8.209595 7.233504 7.153708 7.346803 40 C 7.344534 7.023544 6.001843 6.635485 6.880470 41 C 6.352926 5.883186 5.097803 5.573516 5.995489 42 H 5.583056 4.991583 4.193802 5.461541 5.921711 43 H 7.429482 7.135617 5.942839 7.269452 7.438070 44 H 9.279652 9.115817 8.022892 8.095183 8.191720 45 H 9.620436 9.415938 8.677253 7.403997 7.640766 46 H 8.285320 7.916748 7.589653 5.658311 6.196507 16 17 18 19 20 16 O 0.000000 17 C 1.438769 0.000000 18 H 2.022736 1.090296 0.000000 19 H 2.088714 1.093106 1.795107 0.000000 20 H 2.092198 1.093208 1.796078 1.779959 0.000000 21 H 3.107497 4.156764 4.699520 4.934688 4.022679 22 C 4.623759 5.699491 6.467602 6.195333 5.543355 23 C 5.923359 7.057958 7.773926 7.578274 6.910600 24 C 7.062764 8.093680 8.884596 8.547034 7.840595 25 C 7.157187 8.009285 8.899281 8.358841 7.643003 26 C 6.130631 6.847584 7.790566 7.135379 6.435483 27 C 4.778107 5.586213 6.494535 5.944891 5.259500 28 H 4.083418 4.716346 5.685288 5.000877 4.346064 29 H 6.529232 7.057112 8.052754 7.238179 6.559000 30 H 8.181700 8.975656 9.890040 9.284208 8.562147 31 H 8.034482 9.109952 9.865830 9.586880 8.874387 32 H 6.196944 7.432275 8.037411 8.019750 7.379778 33 H 4.558909 5.820791 6.064905 6.632872 5.963119 34 H 5.378775 6.792911 7.018806 7.381576 7.235951 35 H 5.137593 6.527922 6.899891 6.778109 7.162632 36 C 5.848494 7.199312 7.833169 7.396955 7.591546 37 C 6.617217 7.953674 8.625137 8.246631 8.186039 38 C 7.780716 9.056844 9.802501 9.267339 9.236381 39 C 8.255092 9.479957 10.263406 9.536449 9.733857 40 C 7.668974 8.874976 9.626099 8.829945 9.259060 41 C 6.490380 7.750499 8.428548 7.756315 8.216048 42 H 6.264410 7.471079 8.100093 7.377454 8.053438 43 H 8.296525 9.432314 10.194517 9.273575 9.859518 44 H 9.241619 10.425612 11.244785 10.443594 10.640031 45 H 8.476280 9.732572 10.486271 10.003989 9.817976 46 H 6.516453 7.864176 8.479617 8.293621 8.023397 21 22 23 24 25 21 H 0.000000 22 C 2.195260 0.000000 23 C 3.259926 1.406587 0.000000 24 C 4.447421 2.442335 1.394696 0.000000 25 C 4.825930 2.824721 2.415498 1.393564 0.000000 26 C 4.175883 2.431098 2.773304 2.405634 1.395492 27 C 2.876416 1.404123 2.408155 2.790079 2.426287 28 H 2.856278 2.159392 3.395645 3.871174 3.398036 29 H 4.925879 3.408800 3.860156 3.393283 2.155351 30 H 5.887532 3.911559 3.402687 2.157379 1.086869 31 H 5.325606 3.420972 2.150952 1.087096 2.156897 32 H 3.483645 2.156508 1.086083 2.147323 3.395106 33 H 2.381854 3.336417 3.576838 4.924315 5.855084 34 H 4.111354 4.409898 4.435701 5.731442 6.784329 35 H 4.882064 4.796087 5.098329 6.257900 7.035414 36 C 4.836925 3.767700 3.758483 4.604688 5.324284 37 C 4.950160 3.453592 2.946433 3.566448 4.466478 38 C 6.098851 4.301689 3.606869 3.705947 4.449295 39 C 7.009132 5.246327 4.784538 4.823123 5.296649 40 C 6.943479 5.466873 5.326723 5.635655 6.041566 41 C 5.964679 4.832811 4.907866 5.548297 6.057453 42 H 6.261922 5.427328 5.709597 6.448986 6.886063 43 H 7.853291 6.413415 6.349130 6.593316 6.874054 44 H 7.952523 6.072536 5.522544 5.318746 5.671456 45 H 6.475463 4.557077 3.582758 3.355441 4.173355 46 H 4.436318 3.048147 2.300189 3.095160 4.225693 26 27 28 29 30 26 C 0.000000 27 C 1.394644 0.000000 28 H 2.142032 1.081395 0.000000 29 H 1.086947 2.145844 2.453054 0.000000 30 H 2.159964 3.411214 4.293160 2.489551 0.000000 31 H 3.395615 3.876966 4.958164 4.298593 2.491295 32 H 3.859041 3.393684 4.298072 4.945956 4.294147 33 H 5.709998 4.599676 4.937217 6.673001 6.889789 34 H 6.771196 5.726725 6.095518 7.759839 7.778548 35 H 6.826986 5.802152 5.983852 7.663536 7.993649 36 C 5.332873 4.647021 5.091922 6.174833 6.164236 37 C 4.812530 4.396057 5.105245 5.740832 5.220705 38 C 5.022640 4.974282 5.754924 5.843267 4.949979 39 C 5.713957 5.708645 6.343789 6.369121 5.695731 40 C 6.167094 5.914986 6.346673 6.772582 6.573620 41 C 6.000915 5.442163 5.768616 6.687816 6.782479 42 H 6.660896 5.975324 6.126668 7.279353 7.648169 43 H 6.936474 6.734164 7.075773 7.429225 7.331728 44 H 6.203415 6.405593 7.068004 6.760814 5.876006 45 H 5.023857 5.199318 6.103680 5.853408 4.511032 46 H 4.669130 4.202567 5.002477 5.694030 5.039082 31 32 33 34 35 31 H 0.000000 32 H 2.465222 0.000000 33 H 5.432486 3.035994 0.000000 34 H 6.081695 3.705749 2.291705 0.000000 35 H 6.747030 4.729015 4.082636 2.351520 0.000000 36 C 5.032615 3.597409 4.476506 3.330805 2.189896 37 C 3.796507 2.715435 4.494108 3.693570 3.356222 38 C 3.710322 3.551240 5.803565 5.040019 4.542636 39 C 4.900597 4.851842 6.881256 5.904462 4.867792 40 C 5.907658 5.396336 6.878142 5.684379 4.144069 41 C 5.964964 4.891090 5.820399 4.538276 2.799969 42 H 6.945046 5.704616 6.184160 4.796758 2.666757 43 H 6.869337 6.469177 7.879318 6.615150 4.859913 44 H 5.268175 5.644509 7.880008 6.946934 5.934590 45 H 3.070212 3.509754 6.136434 5.598021 5.454444 46 H 3.263210 1.767186 3.728555 3.246633 3.629477 36 37 38 39 40 36 C 0.000000 37 C 1.401957 0.000000 38 C 2.440833 1.395290 0.000000 39 C 2.830209 2.417292 1.391979 0.000000 40 C 2.439303 2.774669 2.403897 1.396724 0.000000 41 C 1.410515 2.404403 2.783532 2.423724 1.392888 42 H 2.155589 3.385458 3.862284 3.396864 2.142743 43 H 3.418594 3.861802 3.391321 2.155684 1.087170 44 H 3.917221 3.404538 2.156799 1.087019 2.161694 45 H 3.417211 2.149600 1.086937 2.154759 3.394051 46 H 2.149611 1.083360 2.144493 3.392644 3.857656 41 42 43 44 45 41 C 0.000000 42 H 1.078800 0.000000 43 H 2.147303 2.461290 0.000000 44 H 3.409502 4.294638 2.490244 0.000000 45 H 3.870375 4.949155 4.296628 2.489884 0.000000 46 H 3.389537 4.286617 4.944749 4.291215 2.460005 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.264860 1.508553 1.471966 2 6 0 0.408687 0.506081 2.535754 3 6 0 0.314186 -0.835004 2.451635 4 6 0 0.089927 -1.637020 1.248755 5 6 0 -1.303007 -0.538975 0.381411 6 6 0 -1.197187 0.759186 0.477648 7 6 0 -2.122641 1.784805 -0.049803 8 8 0 -2.099073 2.978509 0.184225 9 8 0 -3.097637 1.221615 -0.801845 10 6 0 -4.073391 2.134081 -1.331797 11 1 0 -4.758713 1.519216 -1.915781 12 1 0 -4.605258 2.641930 -0.522588 13 1 0 -3.592652 2.882822 -1.966754 14 6 0 -2.330487 -1.380644 -0.265518 15 8 0 -2.265942 -1.883209 -1.370002 16 8 0 -3.395239 -1.530324 0.549653 17 6 0 -4.474790 -2.311995 0.007791 18 1 0 -5.226769 -2.352614 0.796222 19 1 0 -4.880993 -1.833003 -0.886887 20 1 0 -4.132037 -3.317283 -0.251095 21 1 0 -0.571698 -2.486603 1.426969 22 6 0 1.204443 -1.911252 0.272212 23 6 0 2.521966 -1.730752 0.730513 24 6 0 3.617069 -2.144069 -0.027835 25 6 0 3.419899 -2.736153 -1.273861 26 6 0 2.117884 -2.932095 -1.736207 27 6 0 1.020687 -2.543889 -0.967775 28 1 0 0.023252 -2.689748 -1.359263 29 1 0 1.949246 -3.390250 -2.707344 30 1 0 4.270319 -3.046803 -1.875163 31 1 0 4.623117 -2.001952 0.358751 32 1 0 2.687537 -1.289233 1.708891 33 1 0 0.163386 -1.362939 3.394267 34 1 0 0.342982 0.916779 3.544417 35 1 0 -0.302974 2.372637 1.814428 36 6 0 1.381411 1.844217 0.518564 37 6 0 2.625640 1.212908 0.655777 38 6 0 3.711765 1.558687 -0.148962 39 6 0 3.582701 2.555516 -1.111916 40 6 0 2.357239 3.211177 -1.250442 41 6 0 1.273113 2.867350 -0.446332 42 1 0 0.331447 3.378376 -0.572535 43 1 0 2.244465 3.998521 -1.991596 44 1 0 4.426865 2.825590 -1.741246 45 1 0 4.660467 1.045003 -0.016583 46 1 0 2.751290 0.452542 1.417174 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2676950 0.1843984 0.1354946 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2308.0605824316 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.19D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999810 0.014738 0.012577 -0.002050 Ang= 2.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.16030490 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.057245972 -0.042485065 -0.023597078 2 6 -0.009341128 -0.003628437 0.010560106 3 6 -0.007679145 -0.004368173 0.009127751 4 6 0.007283357 -0.039621836 -0.058674804 5 6 0.010923381 0.036168608 0.039225094 6 6 -0.044043825 0.035990789 0.001372434 7 6 0.002172489 -0.009406590 0.002732671 8 8 -0.002367345 0.006678097 0.000970706 9 8 0.001695137 -0.000111797 -0.003400410 10 6 0.000127995 0.000105154 0.000623897 11 1 0.000090961 0.000120262 -0.000023902 12 1 -0.000031343 0.000125171 0.000036636 13 1 0.000005286 -0.000025534 0.000031523 14 6 0.000688739 -0.006977112 -0.008862105 15 8 -0.001075228 0.004859638 0.003587562 16 8 0.000004247 -0.001052187 0.003644203 17 6 -0.000474614 0.000438231 0.000406727 18 1 -0.000042795 -0.000028982 0.000052673 19 1 -0.000062711 0.000181953 -0.000080404 20 1 0.000038316 -0.000072812 -0.000095405 21 1 0.000520380 0.007471352 0.006482928 22 6 -0.001850377 0.004387625 0.014965214 23 6 0.006903370 0.001293007 0.005109129 24 6 -0.000749056 -0.000356495 -0.000438871 25 6 -0.000018189 0.000104449 0.000217482 26 6 0.000497439 -0.000821652 -0.001515487 27 6 -0.002856640 -0.000567196 -0.003247321 28 1 0.001115994 -0.003314749 0.000046255 29 1 0.000089353 -0.000137849 0.000360255 30 1 0.000248794 -0.000201500 0.000233691 31 1 -0.000023982 0.000066676 -0.000084023 32 1 0.005803008 -0.000139075 0.003855633 33 1 -0.000725600 0.004627815 0.000946255 34 1 -0.000583874 0.004161643 0.001190946 35 1 -0.007295955 0.007531223 -0.000698981 36 6 -0.006544210 0.006485092 0.000718368 37 6 -0.005811388 -0.000022392 -0.001399219 38 6 0.000225687 -0.000225767 0.000461886 39 6 -0.000309562 -0.000042455 -0.000316294 40 6 0.000705881 -0.000429164 -0.000826137 41 6 0.002614945 -0.001123076 0.005906577 42 1 -0.001686508 -0.004810126 -0.002178585 43 1 -0.000032326 -0.000400205 0.000080490 44 1 -0.000177494 -0.000264138 -0.000118960 45 1 0.000092577 -0.000025827 -0.000008819 46 1 -0.005310016 -0.000136595 -0.007380288 ------------------------------------------------------------------- Cartesian Forces: Max 0.058674804 RMS 0.011598567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049195360 RMS 0.006772902 Search for a saddle point. Step number 4 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03132 -0.00540 0.00927 0.01000 0.01069 Eigenvalues --- 0.01110 0.01182 0.01206 0.01374 0.01488 Eigenvalues --- 0.01525 0.01585 0.01639 0.01723 0.01930 Eigenvalues --- 0.01988 0.02037 0.02050 0.02082 0.02084 Eigenvalues --- 0.02107 0.02113 0.02132 0.02134 0.02139 Eigenvalues --- 0.02148 0.02150 0.02150 0.02151 0.02155 Eigenvalues --- 0.02156 0.02164 0.02270 0.02296 0.02361 Eigenvalues --- 0.04259 0.04764 0.05211 0.05694 0.06893 Eigenvalues --- 0.07514 0.08572 0.08890 0.10163 0.10172 Eigenvalues --- 0.10637 0.10642 0.14458 0.15756 0.15846 Eigenvalues --- 0.15942 0.15990 0.15993 0.15998 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 0.16971 0.20093 0.20593 0.21998 Eigenvalues --- 0.21999 0.22000 0.22015 0.23111 0.23390 Eigenvalues --- 0.23466 0.24787 0.24886 0.24903 0.24955 Eigenvalues --- 0.24973 0.24997 0.25000 0.25000 0.25001 Eigenvalues --- 0.31238 0.31787 0.32846 0.33253 0.34423 Eigenvalues --- 0.34442 0.34443 0.34452 0.34455 0.34753 Eigenvalues --- 0.34756 0.34777 0.34778 0.34818 0.34864 Eigenvalues --- 0.35010 0.35135 0.35149 0.35152 0.35175 Eigenvalues --- 0.35182 0.35182 0.35188 0.35217 0.35412 Eigenvalues --- 0.35566 0.39719 0.39898 0.40100 0.41537 Eigenvalues --- 0.41819 0.41881 0.42366 0.45254 0.45288 Eigenvalues --- 0.45789 0.45872 0.46374 0.46399 0.46460 Eigenvalues --- 0.46773 0.53041 0.54133 0.55159 0.63804 Eigenvalues --- 0.96748 0.97829 Eigenvectors required to have negative eigenvalues: R2 R9 D36 D40 D38 1 -0.43069 -0.39623 -0.29029 -0.26335 -0.24899 D35 D17 D15 D51 D39 1 -0.18491 -0.18057 -0.16535 -0.16195 -0.15797 RFO step: Lambda0=3.691290516D-02 Lambda=-6.02286244D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.824 Iteration 1 RMS(Cart)= 0.21448262 RMS(Int)= 0.02469930 Iteration 2 RMS(Cart)= 0.08223111 RMS(Int)= 0.00309493 Iteration 3 RMS(Cart)= 0.00538050 RMS(Int)= 0.00049907 Iteration 4 RMS(Cart)= 0.00002094 RMS(Int)= 0.00049897 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77557 0.02003 0.00000 0.00988 0.00988 2.78545 R2 3.62896 -0.04920 0.00000 -0.15243 -0.15247 3.47650 R3 2.05829 0.00063 0.00000 0.00106 0.00106 2.05935 R4 2.84611 0.00027 0.00000 0.00630 0.00630 2.85241 R5 2.54554 0.01309 0.00000 -0.01351 -0.01350 2.53203 R6 2.06179 -0.00015 0.00000 -0.00099 -0.00099 2.06080 R7 2.76472 0.01831 0.00000 0.01653 0.01654 2.78125 R8 2.06146 -0.00033 0.00000 -0.00094 -0.00094 2.06052 R9 3.73107 -0.04418 0.00000 -0.20278 -0.20275 3.52832 R10 2.06257 -0.00037 0.00000 0.00356 0.00356 2.06614 R11 2.84778 -0.00130 0.00000 0.01335 0.01335 2.86112 R12 2.46801 0.01091 0.00000 0.01681 0.01680 2.48481 R13 2.79184 0.00073 0.00000 0.00757 0.00757 2.79941 R14 2.79435 0.00038 0.00000 0.00271 0.00271 2.79706 R15 2.29915 0.00100 0.00000 0.00017 0.00017 2.29932 R16 2.55872 0.00200 0.00000 -0.00033 -0.00033 2.55839 R17 2.71591 -0.00074 0.00000 -0.00004 -0.00004 2.71588 R18 2.06038 0.00003 0.00000 -0.00007 -0.00007 2.06030 R19 2.06630 -0.00005 0.00000 -0.00006 -0.00006 2.06625 R20 2.06568 -0.00004 0.00000 -0.00004 -0.00004 2.06564 R21 2.29633 -0.00105 0.00000 -0.00169 -0.00169 2.29463 R22 2.54980 0.00224 0.00000 -0.00024 -0.00024 2.54957 R23 2.71888 -0.00075 0.00000 0.00032 0.00032 2.71920 R24 2.06036 0.00006 0.00000 -0.00003 -0.00003 2.06033 R25 2.06567 0.00002 0.00000 -0.00001 -0.00001 2.06566 R26 2.06586 -0.00004 0.00000 -0.00010 -0.00010 2.06577 R27 2.65806 -0.00261 0.00000 -0.00149 -0.00122 2.65685 R28 2.65341 -0.00031 0.00000 -0.00387 -0.00362 2.64979 R29 2.63559 0.00001 0.00000 -0.00047 -0.00044 2.63515 R30 2.05240 -0.00362 0.00000 0.00267 0.00267 2.05507 R31 2.63345 0.00045 0.00000 0.00188 0.00162 2.63508 R32 2.05431 0.00004 0.00000 -0.00002 -0.00002 2.05429 R33 2.63710 -0.00014 0.00000 -0.00072 -0.00100 2.63610 R34 2.05388 -0.00011 0.00000 -0.00004 -0.00004 2.05384 R35 2.63550 -0.00103 0.00000 0.00187 0.00184 2.63734 R36 2.05403 -0.00007 0.00000 -0.00014 -0.00014 2.05389 R37 2.04354 0.00325 0.00000 -0.00078 -0.00078 2.04276 R38 2.64931 -0.00542 0.00000 -0.00026 -0.00016 2.64915 R39 2.66549 -0.00345 0.00000 -0.00274 -0.00266 2.66283 R40 2.63672 0.00024 0.00000 0.00100 0.00102 2.63773 R41 2.04725 -0.00768 0.00000 0.00416 0.00416 2.05141 R42 2.63046 0.00061 0.00000 0.00124 0.00115 2.63161 R43 2.05401 -0.00002 0.00000 -0.00007 -0.00007 2.05394 R44 2.63943 -0.00060 0.00000 0.00069 0.00059 2.64002 R45 2.05417 -0.00018 0.00000 0.00001 0.00001 2.05418 R46 2.63218 -0.00106 0.00000 0.00053 0.00051 2.63269 R47 2.05445 -0.00008 0.00000 0.00009 0.00009 2.05454 R48 2.03864 0.00541 0.00000 0.00343 0.00343 2.04207 A1 1.75506 -0.00555 0.00000 0.02034 0.02064 1.77571 A2 1.94420 -0.00099 0.00000 0.00529 0.00464 1.94885 A3 2.13886 0.01658 0.00000 -0.03297 -0.03327 2.10559 A4 1.64633 0.00562 0.00000 0.03516 0.03482 1.68115 A5 1.90035 -0.00071 0.00000 -0.01638 -0.01662 1.88373 A6 1.99184 -0.01605 0.00000 0.00722 0.00737 1.99921 A7 2.24902 -0.00127 0.00000 -0.03234 -0.03231 2.21671 A8 1.98971 0.00175 0.00000 0.02414 0.02287 2.01258 A9 2.01337 -0.00156 0.00000 0.02660 0.02535 2.03872 A10 2.22416 -0.00070 0.00000 -0.02694 -0.02708 2.19708 A11 2.02367 -0.00180 0.00000 0.02432 0.02298 2.04665 A12 2.00862 0.00162 0.00000 0.02067 0.01926 2.02788 A13 1.73600 -0.00648 0.00000 0.02654 0.02694 1.76294 A14 1.96641 0.00103 0.00000 -0.00781 -0.00937 1.95705 A15 2.11669 0.01137 0.00000 -0.04187 -0.04245 2.07423 A16 1.64784 0.00397 0.00000 0.05619 0.05582 1.70365 A17 1.91591 0.00411 0.00000 -0.00960 -0.00947 1.90643 A18 1.99596 -0.01399 0.00000 0.00672 0.00602 2.00199 A19 2.05247 0.01059 0.00000 0.00499 0.00459 2.05706 A20 1.94570 -0.00659 0.00000 0.00466 0.00261 1.94831 A21 2.28484 -0.00406 0.00000 -0.00789 -0.00989 2.27495 A22 2.08027 0.00982 0.00000 0.00292 0.00290 2.08317 A23 1.97199 -0.00938 0.00000 0.00714 0.00553 1.97752 A24 2.22992 -0.00058 0.00000 -0.00647 -0.00806 2.22186 A25 2.21401 -0.00999 0.00000 -0.00594 -0.00746 2.20655 A26 1.93937 0.00622 0.00000 0.00638 0.00486 1.94423 A27 2.12807 0.00400 0.00000 0.00519 0.00365 2.13173 A28 2.01485 0.00044 0.00000 0.00132 0.00132 2.01617 A29 1.84025 -0.00008 0.00000 0.00042 0.00042 1.84068 A30 1.93075 -0.00010 0.00000 -0.00028 -0.00028 1.93047 A31 1.92888 0.00001 0.00000 -0.00042 -0.00042 1.92846 A32 1.93111 0.00018 0.00000 0.00004 0.00004 1.93115 A33 1.93006 -0.00002 0.00000 0.00013 0.00013 1.93020 A34 1.90251 0.00001 0.00000 0.00010 0.00010 1.90262 A35 2.21016 -0.00485 0.00000 -0.00856 -0.00898 2.20118 A36 1.92566 0.00095 0.00000 0.00358 0.00315 1.92881 A37 2.14737 0.00391 0.00000 0.00492 0.00449 2.15186 A38 2.00958 0.00007 0.00000 -0.00012 -0.00012 2.00946 A39 1.83942 0.00001 0.00000 0.00026 0.00026 1.83967 A40 1.92731 -0.00033 0.00000 -0.00010 -0.00010 1.92721 A41 1.93214 0.00019 0.00000 -0.00057 -0.00057 1.93157 A42 1.93039 0.00014 0.00000 0.00009 0.00009 1.93048 A43 1.93182 0.00002 0.00000 0.00022 0.00022 1.93204 A44 1.90248 -0.00004 0.00000 0.00010 0.00010 1.90258 A45 2.04682 0.01450 0.00000 -0.00719 -0.00969 2.03713 A46 2.16213 -0.01423 0.00000 0.02047 0.01812 2.18024 A47 2.05798 -0.00073 0.00000 0.00646 0.00530 2.06327 A48 2.11798 0.00030 0.00000 -0.00292 -0.00262 2.11536 A49 2.08114 -0.00017 0.00000 0.00331 0.00268 2.08382 A50 2.08356 -0.00021 0.00000 0.00101 0.00038 2.08394 A51 2.09554 0.00017 0.00000 -0.00058 -0.00051 2.09502 A52 2.08811 -0.00004 0.00000 0.00021 0.00014 2.08825 A53 2.09954 -0.00013 0.00000 0.00037 0.00031 2.09984 A54 2.08048 -0.00033 0.00000 0.00155 0.00127 2.08176 A55 2.10064 0.00037 0.00000 -0.00079 -0.00071 2.09993 A56 2.10204 -0.00004 0.00000 -0.00067 -0.00058 2.10146 A57 2.10876 -0.00111 0.00000 -0.00025 -0.00026 2.10850 A58 2.09434 0.00067 0.00000 -0.00006 -0.00007 2.09427 A59 2.08008 0.00044 0.00000 0.00029 0.00029 2.08037 A60 2.10486 0.00163 0.00000 -0.00274 -0.00251 2.10235 A61 2.09576 -0.00189 0.00000 0.00338 0.00281 2.09857 A62 2.08131 0.00023 0.00000 0.00150 0.00093 2.08224 A63 2.08936 0.01957 0.00000 0.00609 0.00509 2.09445 A64 2.13860 -0.02026 0.00000 -0.00752 -0.00854 2.13006 A65 2.05074 0.00049 0.00000 0.00833 0.00770 2.05844 A66 2.12093 0.00015 0.00000 -0.00578 -0.00568 2.11525 A67 2.08033 -0.00059 0.00000 0.00384 0.00366 2.08399 A68 2.08174 0.00040 0.00000 0.00238 0.00220 2.08394 A69 2.09935 -0.00021 0.00000 0.00031 0.00030 2.09965 A70 2.08525 0.00010 0.00000 -0.00031 -0.00033 2.08493 A71 2.09858 0.00011 0.00000 0.00002 0.00001 2.09859 A72 2.07845 -0.00080 0.00000 0.00253 0.00238 2.08083 A73 2.10184 0.00066 0.00000 -0.00101 -0.00099 2.10085 A74 2.10286 0.00014 0.00000 -0.00140 -0.00137 2.10149 A75 2.10570 -0.00122 0.00000 -0.00126 -0.00131 2.10439 A76 2.09277 0.00102 0.00000 0.00031 0.00033 2.09310 A77 2.08471 0.00020 0.00000 0.00095 0.00097 2.08568 A78 2.11088 0.00154 0.00000 -0.00325 -0.00312 2.10776 A79 2.08363 -0.00130 0.00000 -0.00062 -0.00070 2.08293 A80 2.08855 -0.00025 0.00000 0.00386 0.00379 2.09234 D1 0.69245 -0.00825 0.00000 -0.00891 -0.00880 0.68365 D2 -2.16823 -0.00334 0.00000 -0.09597 -0.09607 -2.26431 D3 2.41934 -0.00467 0.00000 0.03984 0.04010 2.45944 D4 -0.44135 0.00025 0.00000 -0.04721 -0.04717 -0.48851 D5 -1.41294 -0.01243 0.00000 0.01510 0.01534 -1.39760 D6 2.00956 -0.00752 0.00000 -0.07196 -0.07193 1.93763 D7 -0.60380 0.00129 0.00000 -0.00624 -0.00616 -0.60996 D8 2.49344 -0.00196 0.00000 0.07321 0.07370 2.56714 D9 -2.57114 0.00189 0.00000 -0.02316 -0.02368 -2.59482 D10 0.52610 -0.00136 0.00000 0.05629 0.05619 0.58229 D11 1.66429 0.01717 0.00000 -0.04164 -0.04186 1.62243 D12 -1.52166 0.01392 0.00000 0.03781 0.03801 -1.48365 D13 -0.03026 -0.00541 0.00000 0.16839 0.16874 0.13848 D14 -3.06752 -0.00309 0.00000 0.08800 0.08855 -2.97897 D15 -2.06561 -0.00878 0.00000 0.17802 0.17742 -1.88819 D16 1.18031 -0.00645 0.00000 0.09763 0.09723 1.27755 D17 2.40385 -0.00763 0.00000 0.14179 0.14174 2.54559 D18 -0.63342 -0.00531 0.00000 0.06140 0.06155 -0.57186 D19 0.04362 0.00131 0.00000 -0.00391 -0.00401 0.03961 D20 -2.83765 0.00531 0.00000 -0.09413 -0.09458 -2.93223 D21 2.90115 -0.00322 0.00000 0.08364 0.08389 2.98504 D22 0.01988 0.00077 0.00000 -0.00659 -0.00668 0.01320 D23 -0.74316 0.00789 0.00000 0.00111 0.00074 -0.74241 D24 -2.46876 0.00615 0.00000 -0.07127 -0.07119 -2.53995 D25 1.35421 0.01422 0.00000 -0.01292 -0.01348 1.34073 D26 2.14002 0.00349 0.00000 0.09122 0.09102 2.23104 D27 0.41442 0.00176 0.00000 0.01884 0.01908 0.43350 D28 -2.04580 0.00983 0.00000 0.07718 0.07679 -1.96901 D29 0.65343 -0.00298 0.00000 0.02207 0.02189 0.67532 D30 -2.47032 0.00061 0.00000 -0.06809 -0.06881 -2.53913 D31 2.64091 -0.00208 0.00000 0.03042 0.03117 2.67207 D32 -0.48284 0.00151 0.00000 -0.05974 -0.05953 -0.54237 D33 -1.58517 -0.01453 0.00000 0.06029 0.06062 -1.52454 D34 1.57427 -0.01094 0.00000 -0.02987 -0.03008 1.54419 D35 0.32562 0.00818 0.00000 0.25448 0.25402 0.57964 D36 -3.01320 0.00562 0.00000 0.37343 0.37309 -2.64010 D37 2.33301 0.01059 0.00000 0.25387 0.25420 2.58721 D38 -1.00580 0.00803 0.00000 0.37282 0.37328 -0.63253 D39 -2.12406 0.01082 0.00000 0.31932 0.31925 -1.80481 D40 0.82031 0.00826 0.00000 0.43827 0.43833 1.25864 D41 -0.02118 0.00108 0.00000 -0.01222 -0.01216 -0.03334 D42 -3.11111 0.00506 0.00000 -0.10519 -0.10483 3.06725 D43 3.09844 -0.00332 0.00000 0.09900 0.09871 -3.08604 D44 0.00850 0.00065 0.00000 0.00603 0.00605 0.01455 D45 -1.45444 0.00109 0.00000 0.00350 0.00335 -1.45109 D46 1.68842 -0.00451 0.00000 0.05688 0.05656 1.74497 D47 1.70808 0.00511 0.00000 -0.10244 -0.10211 1.60597 D48 -1.43225 -0.00048 0.00000 -0.04905 -0.04891 -1.48115 D49 -0.11893 0.00407 0.00000 0.06955 0.06950 -0.04944 D50 3.08534 -0.00027 0.00000 -0.03267 -0.03243 3.05291 D51 2.97367 0.00077 0.00000 0.15763 0.15740 3.13107 D52 -0.10524 -0.00357 0.00000 0.05542 0.05547 -0.04977 D53 3.11251 0.00155 0.00000 0.04425 0.04450 -3.12618 D54 0.03001 -0.00195 0.00000 -0.05164 -0.05189 -0.02188 D55 3.12418 -0.00009 0.00000 -0.00067 -0.00067 3.12351 D56 -1.07066 0.00002 0.00000 -0.00052 -0.00052 -1.07118 D57 1.03808 -0.00003 0.00000 -0.00085 -0.00085 1.03723 D58 3.11927 0.00280 0.00000 -0.01517 -0.01533 3.10393 D59 -0.02112 -0.00254 0.00000 0.03594 0.03610 0.01498 D60 3.11570 0.00006 0.00000 0.00101 0.00101 3.11671 D61 -1.08231 0.00006 0.00000 0.00121 0.00121 -1.08111 D62 1.02626 -0.00008 0.00000 0.00089 0.00089 1.02716 D63 2.97517 -0.00210 0.00000 0.07919 0.07828 3.05344 D64 -0.13194 0.00040 0.00000 0.03164 0.03085 -0.10109 D65 0.01872 0.00201 0.00000 -0.03424 -0.03416 -0.01544 D66 -3.08838 0.00451 0.00000 -0.08178 -0.08159 3.11321 D67 -2.98428 -0.00092 0.00000 -0.07154 -0.07240 -3.05668 D68 0.21148 -0.00033 0.00000 -0.11783 -0.11852 0.09296 D69 -0.04108 -0.00192 0.00000 0.04670 0.04677 0.00570 D70 -3.12851 -0.00132 0.00000 0.00041 0.00065 -3.12785 D71 0.01274 -0.00090 0.00000 0.00340 0.00318 0.01591 D72 -3.12848 0.00016 0.00000 -0.00948 -0.00951 -3.13799 D73 3.11980 -0.00340 0.00000 0.05105 0.05065 -3.11274 D74 -0.02142 -0.00234 0.00000 0.03818 0.03797 0.01655 D75 -0.02203 -0.00042 0.00000 0.01569 0.01573 -0.00630 D76 3.12596 0.00055 0.00000 0.00035 0.00045 3.12640 D77 3.11919 -0.00149 0.00000 0.02865 0.02850 -3.13550 D78 -0.01601 -0.00051 0.00000 0.01331 0.01321 -0.00280 D79 -0.00037 0.00055 0.00000 -0.00307 -0.00295 -0.00332 D80 3.13870 0.00085 0.00000 -0.01020 -0.01021 3.12849 D81 3.13482 -0.00042 0.00000 0.01228 0.01235 -3.13601 D82 -0.00929 -0.00012 0.00000 0.00515 0.00509 -0.00421 D83 0.03262 0.00065 0.00000 -0.02899 -0.02906 0.00356 D84 3.12049 -0.00000 0.00000 0.01699 0.01669 3.13718 D85 -3.10648 0.00036 0.00000 -0.02192 -0.02185 -3.12833 D86 -0.01860 -0.00029 0.00000 0.02405 0.02390 0.00530 D87 -3.06656 0.00179 0.00000 -0.04147 -0.04187 -3.10843 D88 0.05419 -0.00025 0.00000 -0.01603 -0.01636 0.03783 D89 -0.02411 -0.00173 0.00000 0.03399 0.03411 0.01000 D90 3.09664 -0.00377 0.00000 0.05942 0.05963 -3.12692 D91 3.06464 0.00065 0.00000 0.04320 0.04298 3.10762 D92 -0.09458 0.00021 0.00000 0.04178 0.04161 -0.05298 D93 0.02520 0.00181 0.00000 -0.03541 -0.03550 -0.01030 D94 -3.13403 0.00137 0.00000 -0.03683 -0.03688 3.11228 D95 0.00631 0.00061 0.00000 -0.01042 -0.01044 -0.00413 D96 -3.13766 -0.00010 0.00000 -0.00216 -0.00214 -3.13980 D97 -3.11442 0.00267 0.00000 -0.03589 -0.03597 3.13279 D98 0.02479 0.00195 0.00000 -0.02763 -0.02767 -0.00287 D99 0.01108 0.00050 0.00000 -0.01283 -0.01277 -0.00170 D100 -3.13979 -0.00027 0.00000 0.00255 0.00258 -3.13721 D101 -3.12812 0.00122 0.00000 -0.02115 -0.02115 3.13392 D102 0.00420 0.00045 0.00000 -0.00578 -0.00579 -0.00160 D103 -0.00989 -0.00044 0.00000 0.01123 0.01124 0.00135 D104 3.13113 -0.00066 0.00000 0.01700 0.01694 -3.13511 D105 3.14098 0.00033 0.00000 -0.00416 -0.00412 3.13686 D106 -0.00118 0.00010 0.00000 0.00161 0.00158 0.00040 D107 -0.00864 -0.00073 0.00000 0.01353 0.01343 0.00479 D108 -3.13255 -0.00028 0.00000 0.01500 0.01486 -3.11770 D109 3.13352 -0.00050 0.00000 0.00778 0.00775 3.14128 D110 0.00961 -0.00005 0.00000 0.00925 0.00918 0.01879 Item Value Threshold Converged? Maximum Force 0.049195 0.000450 NO RMS Force 0.006773 0.000300 NO Maximum Displacement 1.441656 0.001800 NO RMS Displacement 0.269706 0.001200 NO Predicted change in Energy=-2.721232D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025683 -0.076292 0.044867 2 6 0 -0.006047 -0.068786 1.518505 3 6 0 1.046306 -0.059641 2.347833 4 6 0 2.461138 -0.008003 1.945708 5 6 0 2.470032 -1.210713 0.517598 6 6 0 1.435056 -1.209272 -0.293450 7 6 0 1.263230 -2.004599 -1.529873 8 8 0 0.292920 -1.998279 -2.263990 9 8 0 2.366541 -2.740934 -1.800804 10 6 0 2.302768 -3.534608 -2.997258 11 1 0 3.268090 -4.036891 -3.064685 12 1 0 1.491810 -4.265087 -2.931742 13 1 0 2.138837 -2.897929 -3.870536 14 6 0 3.744010 -1.963218 0.445367 15 8 0 4.773039 -1.580340 -0.073237 16 8 0 3.598914 -3.191331 0.984766 17 6 0 4.767908 -4.028079 0.922763 18 1 0 4.485739 -4.957110 1.418734 19 1 0 5.047321 -4.216551 -0.117081 20 1 0 5.608592 -3.555310 1.437285 21 1 0 3.102488 -0.580522 2.621216 22 6 0 3.042886 1.313020 1.488776 23 6 0 2.533902 2.472782 2.099157 24 6 0 3.073783 3.729163 1.826092 25 6 0 4.125482 3.854795 0.919139 26 6 0 4.631456 2.712383 0.298813 27 6 0 4.100642 1.452403 0.578881 28 1 0 4.508562 0.583881 0.081097 29 1 0 5.442882 2.798200 -0.419183 30 1 0 4.540359 4.833390 0.692279 31 1 0 2.662789 4.608867 2.314922 32 1 0 1.696186 2.389845 2.787635 33 1 0 0.852712 -0.256502 3.402679 34 1 0 -0.982377 -0.260668 1.964833 35 1 0 -0.748692 -0.720569 -0.370865 36 6 0 0.260108 1.200059 -0.726079 37 6 0 0.614684 2.374110 -0.047022 38 6 0 0.798995 3.577070 -0.730583 39 6 0 0.637199 3.631790 -2.112658 40 6 0 0.290716 2.469112 -2.805364 41 6 0 0.106668 1.267283 -2.125195 42 1 0 -0.139484 0.369928 -2.674645 43 1 0 0.167402 2.497493 -3.885193 44 1 0 0.784434 4.567112 -2.646618 45 1 0 1.075384 4.470055 -0.176022 46 1 0 0.752615 2.346264 1.029378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473999 0.000000 3 C 2.519048 1.339894 0.000000 4 C 3.090194 2.504635 1.471775 0.000000 5 C 2.735915 2.904614 2.588769 1.867107 0.000000 6 C 1.839683 2.580827 2.906743 2.740387 1.314906 7 C 2.780232 3.827668 4.343561 4.183425 2.505747 8 O 3.016002 4.256711 5.059132 5.136528 3.619021 9 O 3.998304 4.877229 5.113076 4.638342 2.779798 10 C 5.138053 6.142855 6.498007 6.074120 4.216952 11 H 5.989061 6.889954 7.074617 6.479749 4.632163 12 H 5.343756 6.297398 6.764479 6.546135 4.709997 13 H 5.268532 6.453397 6.922255 6.502633 4.712972 14 C 4.188895 4.336291 3.810589 2.778426 1.481384 15 O 4.981315 5.259098 4.697090 3.448663 2.406149 16 O 4.832686 4.799053 4.263947 3.514473 2.327115 17 C 6.235063 6.230695 5.624024 4.746432 3.658133 18 H 6.752925 6.639413 6.056248 5.373116 4.348633 19 H 6.510362 6.739112 6.274060 5.353067 4.010025 20 H 6.723932 6.609586 5.819215 4.769524 4.024117 21 H 4.044570 3.337789 2.138677 1.093352 2.285245 22 C 3.621957 3.347576 2.570702 1.514041 2.764159 23 C 4.124203 3.639790 2.947533 2.486591 4.009183 24 C 5.190873 4.899427 4.328731 3.788938 5.145779 25 C 5.746838 5.729159 5.181245 4.329560 5.344260 26 C 5.390208 5.543374 4.973521 3.850071 4.484451 27 C 4.384903 4.479041 3.839849 2.586306 3.123273 28 H 4.531373 4.782658 4.188011 2.831792 2.750764 29 H 6.150130 6.454849 5.929040 4.728455 5.078069 30 H 6.701225 6.736749 6.236267 5.416026 6.391240 31 H 5.835940 5.444025 4.940553 4.635997 6.093853 32 H 4.049098 3.248562 2.572111 2.653991 4.326191 33 H 3.462854 2.079138 1.090382 2.184387 3.442373 34 H 2.176339 1.090526 2.074284 3.452825 3.862151 35 H 1.089763 2.132149 3.324178 4.022097 3.374877 36 C 1.509432 2.592097 3.413779 3.666387 3.498903 37 C 2.521872 2.967141 3.441623 3.613146 4.075791 38 C 3.813973 4.358756 4.771108 4.772630 5.222374 39 C 4.333444 5.224306 5.804310 5.748494 5.807526 40 C 3.830554 5.022434 5.789728 5.780961 5.415959 41 C 2.553610 3.882568 4.759373 4.872590 4.325542 42 H 2.760822 4.218150 5.178409 5.315424 4.415702 43 H 4.699981 5.984632 6.794264 6.748195 6.199796 44 H 5.420424 6.282090 6.813219 6.695705 6.799762 45 H 4.671181 4.964070 5.185444 5.145391 5.890440 46 H 2.714125 2.578232 2.759159 3.049801 3.982905 6 7 8 9 10 6 C 0.000000 7 C 1.480139 0.000000 8 O 2.410401 1.216745 0.000000 9 O 2.342172 1.353843 2.250774 0.000000 10 C 3.670244 2.361099 2.633910 1.437181 0.000000 11 H 4.362933 3.241192 3.694413 2.022298 1.090266 12 H 4.037551 2.669699 2.649840 2.089789 1.093410 13 H 4.017762 2.653946 2.607253 2.088130 1.093090 14 C 2.538809 3.171365 4.387695 2.747279 4.049458 15 O 3.365757 3.823683 5.004552 3.181619 4.297825 16 O 3.200730 3.631414 4.786166 3.079123 4.201708 17 C 4.531307 4.732089 5.856706 3.852417 4.656930 18 H 5.126844 5.272208 6.316397 4.446106 5.127364 19 H 4.703540 4.605222 5.668711 3.492700 4.036464 20 H 5.090947 5.485518 6.661843 4.653957 5.531191 21 H 3.416274 4.758403 5.811105 4.976269 6.397923 22 C 3.481868 4.825558 5.710540 5.264345 6.646185 23 C 4.526539 5.901814 6.636975 6.513106 7.881345 24 C 5.618365 6.885973 7.567401 7.450954 8.753373 25 C 5.861189 6.965820 7.686307 7.348170 8.559423 26 C 5.093832 6.077743 6.897912 6.267129 7.437188 27 C 3.866630 4.944555 5.872638 5.123875 6.394639 28 H 3.578005 4.452823 5.471620 4.379977 5.594975 29 H 5.669066 6.462972 7.275413 6.484964 7.524044 30 H 6.865008 7.901622 8.570412 8.265067 9.415035 31 H 6.493202 7.776834 8.380757 8.428911 9.729597 32 H 4.744989 6.175716 6.836937 6.915782 8.302534 33 H 3.861122 5.249232 5.954686 5.961570 7.335382 34 H 3.441464 4.505221 4.746432 5.616671 6.792143 35 H 2.239103 2.653274 2.510263 3.978854 4.912043 36 C 2.715243 3.452849 3.549029 4.596033 5.634517 37 C 3.684341 4.668250 4.912867 5.684051 6.816632 38 C 4.848168 5.657686 5.804478 6.596950 7.614139 39 C 5.232779 5.700915 5.642615 6.610559 7.410391 40 C 4.598884 4.752552 4.500074 5.697611 6.334811 41 C 3.354583 3.520973 3.273812 4.612815 5.351776 42 H 3.262383 2.986049 2.442133 4.089160 4.616717 43 H 5.314854 5.197807 4.780796 6.051612 6.460221 44 H 6.271150 6.683094 6.594872 7.525025 8.250221 45 H 5.691916 6.617351 6.841871 7.503690 8.575574 46 H 3.854535 5.073510 5.471074 6.041050 7.293931 11 12 13 14 15 11 H 0.000000 12 H 1.795805 0.000000 13 H 1.794949 1.780196 0.000000 14 C 4.104520 4.666462 4.698646 0.000000 15 O 4.153105 5.113256 4.805678 1.214268 0.000000 16 O 4.149997 4.575137 5.078569 1.349172 2.256819 17 C 4.260196 5.064207 5.582559 2.353705 2.642625 18 H 4.736087 5.326269 6.142031 3.234347 3.702850 19 H 3.447653 4.535012 4.928130 2.663171 2.650804 20 H 5.096823 6.044838 6.375289 2.644868 2.623039 21 H 6.656078 6.856066 6.960017 2.656636 3.324223 22 C 7.028960 7.284374 6.875436 3.509133 3.715488 23 C 8.341471 8.473180 8.039767 4.886459 5.114766 24 C 9.179817 9.436507 8.788859 5.895659 5.889460 25 C 8.881705 9.364721 8.513931 5.849722 5.562808 26 C 7.663197 8.305357 7.421066 4.761332 4.311141 27 C 6.640864 7.198624 6.524675 3.436784 3.174100 28 H 5.725928 6.456817 5.775292 2.684203 2.185777 29 H 7.645055 8.474311 7.434678 5.128812 4.442970 30 H 9.716755 10.257167 9.293002 6.847555 6.463443 31 H 10.200769 10.375247 9.740965 6.917845 6.961519 32 H 8.833090 8.777310 8.513973 5.350604 5.780483 33 H 7.870971 7.523436 7.844164 4.474167 5.404027 34 H 7.590941 6.792159 7.123809 5.248446 6.246606 35 H 5.864230 4.913406 5.032536 4.732312 5.596187 36 C 6.476316 6.020786 5.496429 4.849348 5.340727 37 C 7.566227 7.291770 6.688550 5.370991 5.738491 38 C 8.337677 8.174627 7.319843 6.383632 6.544006 39 C 8.163125 7.985107 6.926925 6.892015 6.959218 40 C 7.159614 6.841640 5.775402 6.491381 6.629766 41 C 6.245918 5.759884 4.952264 5.502197 5.839050 42 H 5.584241 4.920426 4.159302 5.500870 5.890990 43 H 7.279125 6.956696 5.744332 7.172434 7.236824 44 H 8.965054 8.865067 7.685000 7.807987 7.766751 45 H 9.247727 9.168976 8.310689 6.992473 7.091580 46 H 7.989596 7.742536 7.309743 5.278366 5.726936 16 17 18 19 20 16 O 0.000000 17 C 1.438937 0.000000 18 H 2.023058 1.090278 0.000000 19 H 2.088786 1.093100 1.795140 0.000000 20 H 2.091904 1.093157 1.796159 1.779977 0.000000 21 H 3.121014 4.188557 4.744878 4.949884 4.065909 22 C 4.566439 5.641224 6.434381 6.096941 5.503284 23 C 5.870118 6.973943 7.712065 7.481722 6.799242 24 C 6.991196 7.991299 8.809705 8.414579 7.722692 25 C 7.066078 7.909009 8.833405 8.189638 7.574810 26 C 6.032455 6.770654 7.752199 6.953851 6.444757 27 C 4.688362 5.531653 6.475764 5.789440 5.299808 28 H 3.987016 4.695299 5.700209 4.834634 4.492462 29 H 6.422287 6.989599 8.027384 7.032387 6.621256 30 H 8.085048 8.867386 9.817567 9.100193 8.489196 31 H 7.967981 8.998137 9.779275 9.459844 8.723634 32 H 6.166055 7.355472 7.977045 7.956881 7.243980 33 H 4.690538 5.975243 6.263437 6.757621 6.112553 34 H 5.526078 6.953062 7.228768 7.506040 7.387412 35 H 5.181127 6.560943 6.967798 6.773483 7.191678 36 C 5.775718 7.097349 7.769615 7.254512 7.476628 37 C 6.398777 7.692709 8.419044 7.942921 7.893055 38 C 7.522846 8.736367 9.541692 8.897482 8.871456 39 C 8.057342 9.216839 10.052422 9.221061 9.432458 40 C 7.572969 8.726836 9.517878 8.634249 9.086998 41 C 6.461182 7.684924 8.395163 7.649511 8.137557 42 H 6.328466 7.507750 8.156334 7.381049 8.084297 43 H 8.237383 9.320095 10.116856 9.115408 9.724800 44 H 9.016744 10.123529 10.997161 10.085807 10.291963 45 H 8.149384 9.330613 10.151119 9.551800 9.357309 46 H 6.226425 7.534334 8.211400 7.926501 7.653462 21 22 23 24 25 21 H 0.000000 22 C 2.207142 0.000000 23 C 3.149366 1.405944 0.000000 24 C 4.382514 2.439771 1.394463 0.000000 25 C 4.859590 2.820837 2.415683 1.394423 0.000000 26 C 4.309817 2.428536 2.774595 2.406817 1.394962 27 C 3.049628 1.402207 2.409789 2.791703 2.426495 28 H 3.128112 2.159030 3.397027 3.872518 3.398226 29 H 5.112459 3.406766 3.861359 3.394198 2.154772 30 H 5.924417 3.907664 3.402593 2.157706 1.086847 31 H 5.216983 3.419006 2.150820 1.087084 2.157848 32 H 3.290663 2.158747 1.087497 2.148514 3.396886 33 H 2.403573 3.305039 3.460428 4.827454 5.812207 34 H 4.149610 4.348088 4.455785 5.691260 6.642345 35 H 4.878908 4.687197 5.203261 6.264028 6.808498 36 C 4.738562 3.558398 3.843426 4.563629 4.969455 37 C 4.694519 3.062801 2.880836 3.375187 3.930852 38 C 5.816030 3.884137 3.498111 3.425548 3.723470 39 C 6.799322 4.912673 4.762370 4.632513 4.627056 40 C 6.830380 5.229783 5.393164 5.548295 5.522452 41 C 5.909123 4.656635 5.018948 5.520624 5.666926 42 H 6.281710 5.324564 5.861585 6.470408 6.576437 43 H 7.773175 6.208939 6.435322 6.525552 6.371050 44 H 7.721501 5.726360 5.474416 5.093958 4.938079 45 H 6.118988 4.075474 3.360478 2.924206 3.298640 46 H 4.077000 2.554209 2.081686 2.816910 3.696492 26 27 28 29 30 26 C 0.000000 27 C 1.395618 0.000000 28 H 2.143134 1.080981 0.000000 29 H 1.086874 2.146837 2.454882 0.000000 30 H 2.159117 3.411346 4.293353 2.488352 0.000000 31 H 3.396616 3.878727 4.959573 4.299159 2.491716 32 H 3.861875 3.396881 4.300734 4.948552 4.295433 33 H 5.720767 4.630685 5.010428 6.708763 6.844853 34 H 6.567327 5.540087 5.866186 7.504943 7.620331 35 H 6.417135 5.398136 5.435493 7.121774 7.742790 36 C 4.737743 4.064025 4.368131 5.432254 5.790801 37 C 4.045799 3.659672 4.287612 4.861055 4.691007 38 C 4.061416 4.138814 4.835173 4.719036 4.195316 39 C 4.755480 4.897913 5.393493 5.163073 4.954410 40 C 5.342015 5.196378 5.447566 5.687440 5.990224 41 C 5.332714 4.826813 4.971059 5.807699 6.349243 42 H 6.090191 5.453060 5.407793 6.492028 7.291063 43 H 6.122080 6.040741 6.183772 6.319362 6.747771 44 H 5.187983 5.576961 6.097187 5.458174 5.032505 45 H 3.995063 4.339157 5.191837 4.682870 3.590545 46 H 3.963985 3.494456 4.255863 4.929623 4.543835 31 32 33 34 35 31 H 0.000000 32 H 2.466138 0.000000 33 H 5.303905 2.844799 0.000000 34 H 6.092797 3.857062 2.331303 0.000000 35 H 6.874194 5.062433 4.125468 2.391987 0.000000 36 C 5.161447 3.977952 4.418076 3.304316 2.198333 37 C 3.842870 3.034003 4.344791 3.679704 3.397162 38 C 3.716643 3.819988 5.637642 5.016651 4.581969 39 C 4.966001 5.164954 6.751607 5.865168 4.888514 40 C 6.035115 5.767432 6.803279 5.641564 4.145024 41 C 6.116746 5.284185 5.782378 4.499887 2.785834 42 H 7.121595 6.106247 6.189567 4.757403 2.620634 43 H 7.009014 6.846561 7.820947 6.569037 4.852386 44 H 5.305360 5.924769 7.737306 6.906125 5.957273 45 H 2.957013 3.673680 5.932708 5.585461 5.505251 46 H 3.228120 1.995919 3.523772 3.268237 3.690538 36 37 38 39 40 36 C 0.000000 37 C 1.401870 0.000000 38 C 2.437335 1.395829 0.000000 39 C 2.824555 2.418495 1.392589 0.000000 40 C 2.436156 2.778927 2.406374 1.397037 0.000000 41 C 1.409109 2.408724 2.785566 2.423327 1.393160 42 H 2.155389 3.389679 3.865990 3.399825 2.146796 43 H 3.416420 3.866115 3.393518 2.156205 1.087217 44 H 3.911576 3.405286 2.156753 1.087023 2.161148 45 H 3.414690 2.149853 1.086900 2.155285 3.396015 46 H 2.153597 1.085559 2.148138 3.396806 3.864414 41 42 43 44 45 41 C 0.000000 42 H 1.080617 0.000000 43 H 2.148184 2.467009 0.000000 44 H 3.408829 4.297762 2.489602 0.000000 45 H 3.872394 4.952783 4.298067 2.489562 0.000000 46 H 3.395995 4.292032 4.951601 4.294895 2.463261 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.210873 1.402930 1.605854 2 6 0 0.386825 0.378179 2.650650 3 6 0 0.293798 -0.950116 2.501341 4 6 0 0.039567 -1.660464 1.237659 5 6 0 -1.294523 -0.590002 0.489059 6 6 0 -1.192333 0.712562 0.636918 7 6 0 -2.074111 1.752617 0.061102 8 8 0 -1.970552 2.954889 0.216942 9 8 0 -3.026170 1.208676 -0.733003 10 6 0 -3.921794 2.144399 -1.355713 11 1 0 -4.597389 1.540652 -1.962129 12 1 0 -4.478855 2.705097 -0.600170 13 1 0 -3.366255 2.846688 -1.982620 14 6 0 -2.271818 -1.394043 -0.280949 15 8 0 -2.144424 -1.768000 -1.429154 16 8 0 -3.385055 -1.611560 0.449567 17 6 0 -4.424191 -2.344792 -0.223565 18 1 0 -5.224896 -2.450751 0.508794 19 1 0 -4.774534 -1.792633 -1.099492 20 1 0 -4.060233 -3.324954 -0.542641 21 1 0 -0.562969 -2.560787 1.385264 22 6 0 1.172343 -1.812889 0.244731 23 6 0 2.466143 -1.949254 0.777801 24 6 0 3.563793 -2.199522 -0.045035 25 6 0 3.392863 -2.300226 -1.425273 26 6 0 2.115465 -2.155584 -1.966800 27 6 0 1.013405 -1.916469 -1.144584 28 1 0 0.035090 -1.804235 -1.590478 29 1 0 1.970716 -2.219744 -3.042079 30 1 0 4.247295 -2.481138 -2.072153 31 1 0 4.552606 -2.303819 0.394422 32 1 0 2.615279 -1.845823 1.850046 33 1 0 0.253653 -1.553185 3.408881 34 1 0 0.428302 0.756562 3.672586 35 1 0 -0.321883 2.275275 1.983701 36 6 0 1.329217 1.719685 0.642859 37 6 0 2.485716 0.927545 0.626600 38 6 0 3.551248 1.221225 -0.225886 39 6 0 3.481785 2.313580 -1.086838 40 6 0 2.333399 3.109142 -1.088004 41 6 0 1.268548 2.817627 -0.238294 42 1 0 0.376675 3.427240 -0.264124 43 1 0 2.264519 3.961180 -1.759814 44 1 0 4.309258 2.540924 -1.754088 45 1 0 4.433856 0.586982 -0.216393 46 1 0 2.552051 0.067653 1.285859 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2871208 0.1892191 0.1462750 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2350.0416102537 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.31D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999514 -0.031006 0.003174 0.000607 Ang= -3.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.17929581 A.U. after 15 cycles NFock= 15 Conv=0.75D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.058015570 -0.046787796 -0.019123496 2 6 -0.011998003 -0.000889683 0.009482307 3 6 -0.007327145 -0.000655101 0.013285671 4 6 0.005185341 -0.048023004 -0.061120208 5 6 0.010528101 0.043714061 0.042470838 6 6 -0.043273147 0.034106714 0.001204931 7 6 0.006621482 -0.001024404 -0.003628716 8 8 -0.003292876 0.001165474 0.004029121 9 8 -0.000245410 -0.003040774 -0.000899164 10 6 0.000056097 0.000370594 0.000401322 11 1 0.000046838 0.000052530 0.000037978 12 1 -0.000024841 0.000032593 0.000007976 13 1 0.000011532 0.000011652 0.000101912 14 6 -0.004148746 -0.014217106 -0.014991262 15 8 0.001005245 0.003242916 0.005808577 16 8 0.001800913 0.001517323 0.004582567 17 6 -0.000274030 -0.000008297 0.000398476 18 1 0.000014063 0.000025566 0.000083750 19 1 -0.000223747 0.000250664 -0.000100973 20 1 0.000054540 -0.000124676 -0.000035268 21 1 0.001030245 0.008084569 0.005740106 22 6 0.003534418 0.005108939 0.011096229 23 6 0.010825121 0.001979116 0.006507593 24 6 0.000005931 -0.000500002 0.002020279 25 6 0.000631492 -0.000223332 -0.000383504 26 6 -0.000757469 0.000958700 -0.000767433 27 6 -0.001519548 -0.000408869 0.002835303 28 1 0.000739286 -0.001956452 -0.000541767 29 1 0.000057314 -0.000155588 0.000085450 30 1 0.000313927 -0.000082724 0.000231492 31 1 0.000048271 0.000138373 0.000165431 32 1 0.002891009 -0.000074793 0.002191454 33 1 -0.000521692 0.003147838 0.000209526 34 1 -0.000074073 0.003112107 0.000583286 35 1 -0.007259379 0.008639918 -0.001186329 36 6 -0.003102360 0.006460372 -0.000855735 37 6 -0.008632045 0.000762888 -0.001968514 38 6 -0.000267257 -0.000591472 0.000375213 39 6 -0.000115148 -0.000528760 -0.000621542 40 6 0.000869730 0.000165104 -0.000603820 41 6 0.000320358 -0.001226138 0.004906568 42 1 -0.002196694 -0.002883456 -0.001489409 43 1 -0.000147147 -0.000342562 0.000020600 44 1 -0.000392122 -0.000058715 -0.000139867 45 1 -0.000086807 -0.000512055 -0.000138450 46 1 -0.008727136 0.001267747 -0.010268500 ------------------------------------------------------------------- Cartesian Forces: Max 0.061120208 RMS 0.012305929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045745221 RMS 0.007970267 Search for a saddle point. Step number 5 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02253 -0.00428 0.00968 0.01020 0.01074 Eigenvalues --- 0.01155 0.01182 0.01206 0.01461 0.01496 Eigenvalues --- 0.01540 0.01595 0.01643 0.01725 0.01931 Eigenvalues --- 0.02014 0.02037 0.02080 0.02082 0.02107 Eigenvalues --- 0.02113 0.02128 0.02134 0.02139 0.02147 Eigenvalues --- 0.02149 0.02150 0.02151 0.02155 0.02156 Eigenvalues --- 0.02164 0.02212 0.02295 0.02361 0.02503 Eigenvalues --- 0.04573 0.04773 0.05242 0.05694 0.07066 Eigenvalues --- 0.07526 0.08646 0.08887 0.10163 0.10172 Eigenvalues --- 0.10637 0.10642 0.14485 0.15831 0.15914 Eigenvalues --- 0.15961 0.15998 0.15998 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 0.16961 0.20107 0.21183 0.21999 Eigenvalues --- 0.22000 0.22000 0.22013 0.23019 0.23434 Eigenvalues --- 0.23476 0.24568 0.24782 0.24896 0.24963 Eigenvalues --- 0.24996 0.24998 0.25000 0.25000 0.25027 Eigenvalues --- 0.31241 0.31778 0.32874 0.33242 0.34423 Eigenvalues --- 0.34442 0.34443 0.34452 0.34455 0.34753 Eigenvalues --- 0.34756 0.34777 0.34778 0.34829 0.34864 Eigenvalues --- 0.35015 0.35142 0.35149 0.35152 0.35175 Eigenvalues --- 0.35182 0.35182 0.35188 0.35216 0.35412 Eigenvalues --- 0.35575 0.39731 0.39913 0.40111 0.41545 Eigenvalues --- 0.41817 0.41883 0.42378 0.45255 0.45289 Eigenvalues --- 0.45805 0.45874 0.46374 0.46399 0.46461 Eigenvalues --- 0.46774 0.53107 0.54134 0.55158 0.63830 Eigenvalues --- 0.96748 0.97829 Eigenvectors required to have negative eigenvalues: R9 R2 D25 D39 D5 1 -0.66453 -0.63746 0.10285 0.09049 -0.08891 D51 D17 D28 A7 D10 1 -0.08145 -0.08111 0.06745 -0.06403 -0.06350 RFO step: Lambda0=6.805656478D-02 Lambda=-3.65609943D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.328 Iteration 1 RMS(Cart)= 0.12288230 RMS(Int)= 0.00117133 Iteration 2 RMS(Cart)= 0.00258022 RMS(Int)= 0.00004987 Iteration 3 RMS(Cart)= 0.00000254 RMS(Int)= 0.00004986 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78545 0.02183 0.00000 -0.00177 -0.00182 2.78363 R2 3.47650 -0.04575 0.00000 0.20754 0.20760 3.68409 R3 2.05935 0.00050 0.00000 -0.00054 -0.00054 2.05881 R4 2.85241 0.00414 0.00000 0.00019 0.00019 2.85260 R5 2.53203 0.01860 0.00000 0.00993 0.00985 2.54188 R6 2.06080 -0.00024 0.00000 0.00017 0.00017 2.06097 R7 2.78125 0.02174 0.00000 -0.00115 -0.00120 2.78006 R8 2.06052 -0.00027 0.00000 0.00037 0.00037 2.06089 R9 3.52832 -0.04414 0.00000 0.20169 0.20171 3.73003 R10 2.06614 -0.00008 0.00000 -0.00058 -0.00058 2.06556 R11 2.86112 0.00354 0.00000 0.00115 0.00115 2.86228 R12 2.48481 0.01240 0.00000 -0.00714 -0.00705 2.47776 R13 2.79941 0.00341 0.00000 0.00001 0.00001 2.79942 R14 2.79706 0.00090 0.00000 -0.00107 -0.00107 2.79599 R15 2.29932 0.00020 0.00000 -0.00035 -0.00035 2.29897 R16 2.55839 0.00134 0.00000 -0.00042 -0.00042 2.55797 R17 2.71588 -0.00072 0.00000 0.00004 0.00004 2.71591 R18 2.06030 0.00001 0.00000 0.00001 0.00001 2.06031 R19 2.06625 -0.00000 0.00000 0.00008 0.00008 2.06632 R20 2.06564 -0.00008 0.00000 -0.00002 -0.00002 2.06562 R21 2.29463 -0.00061 0.00000 0.00067 0.00067 2.29530 R22 2.54957 0.00031 0.00000 -0.00135 -0.00135 2.54822 R23 2.71920 -0.00045 0.00000 0.00022 0.00022 2.71942 R24 2.06033 0.00001 0.00000 -0.00005 -0.00005 2.06028 R25 2.06566 -0.00000 0.00000 -0.00002 -0.00002 2.06564 R26 2.06577 -0.00003 0.00000 0.00006 0.00006 2.06583 R27 2.65685 0.00090 0.00000 0.00340 0.00340 2.66025 R28 2.64979 -0.00186 0.00000 -0.00054 -0.00054 2.64925 R29 2.63515 -0.00052 0.00000 -0.00022 -0.00022 2.63493 R30 2.05507 -0.00083 0.00000 0.00262 0.00262 2.05769 R31 2.63508 0.00033 0.00000 -0.00032 -0.00032 2.63476 R32 2.05429 0.00017 0.00000 0.00013 0.00013 2.05442 R33 2.63610 -0.00055 0.00000 0.00009 0.00009 2.63618 R34 2.05384 -0.00000 0.00000 0.00012 0.00012 2.05397 R35 2.63734 0.00050 0.00000 0.00077 0.00077 2.63811 R36 2.05389 -0.00003 0.00000 0.00009 0.00009 2.05398 R37 2.04276 0.00210 0.00000 -0.00078 -0.00078 2.04198 R38 2.64915 -0.00840 0.00000 -0.00214 -0.00214 2.64701 R39 2.66283 -0.00199 0.00000 0.00196 0.00196 2.66479 R40 2.63773 -0.00013 0.00000 -0.00069 -0.00069 2.63704 R41 2.05141 -0.01132 0.00000 -0.00409 -0.00409 2.04732 R42 2.63161 -0.00012 0.00000 -0.00068 -0.00069 2.63093 R43 2.05394 -0.00051 0.00000 -0.00051 -0.00051 2.05343 R44 2.64002 -0.00211 0.00000 -0.00113 -0.00113 2.63889 R45 2.05418 -0.00003 0.00000 0.00014 0.00014 2.05432 R46 2.63269 -0.00096 0.00000 -0.00010 -0.00010 2.63259 R47 2.05454 -0.00001 0.00000 0.00003 0.00003 2.05458 R48 2.04207 0.00365 0.00000 -0.00253 -0.00253 2.03954 A1 1.77571 -0.01475 0.00000 -0.01295 -0.01317 1.76254 A2 1.94885 -0.00019 0.00000 -0.00126 -0.00149 1.94736 A3 2.10559 0.02122 0.00000 0.01640 0.01648 2.12207 A4 1.68115 0.00518 0.00000 -0.01821 -0.01817 1.66298 A5 1.88373 0.00981 0.00000 0.01716 0.01711 1.90084 A6 1.99921 -0.02262 0.00000 -0.00816 -0.00807 1.99114 A7 2.21671 0.00269 0.00000 0.03221 0.03222 2.24893 A8 2.01258 -0.00052 0.00000 -0.01742 -0.01744 1.99514 A9 2.03872 -0.00355 0.00000 -0.01395 -0.01397 2.02475 A10 2.19708 0.00391 0.00000 0.03256 0.03261 2.22969 A11 2.04665 -0.00408 0.00000 -0.01446 -0.01451 2.03214 A12 2.02788 -0.00096 0.00000 -0.01695 -0.01698 2.01090 A13 1.76294 -0.01489 0.00000 -0.01095 -0.01108 1.75186 A14 1.95705 0.00222 0.00000 -0.00346 -0.00361 1.95344 A15 2.07423 0.01383 0.00000 0.01132 0.01143 2.08567 A16 1.70365 0.00368 0.00000 -0.00969 -0.00961 1.69404 A17 1.90643 0.01549 0.00000 0.01584 0.01573 1.92216 A18 2.00199 -0.02001 0.00000 -0.00617 -0.00612 1.99587 A19 2.05706 0.01424 0.00000 -0.00805 -0.00806 2.04901 A20 1.94831 -0.00243 0.00000 0.00780 0.00780 1.95611 A21 2.27495 -0.01124 0.00000 -0.00020 -0.00021 2.27474 A22 2.08317 0.01505 0.00000 -0.00363 -0.00358 2.07958 A23 1.97752 -0.00906 0.00000 0.00004 0.00001 1.97753 A24 2.22186 -0.00575 0.00000 0.00340 0.00337 2.22523 A25 2.20655 -0.00819 0.00000 0.00533 0.00531 2.21186 A26 1.94423 0.00574 0.00000 -0.00263 -0.00265 1.94157 A27 2.13173 0.00255 0.00000 -0.00232 -0.00234 2.12939 A28 2.01617 0.00008 0.00000 -0.00123 -0.00123 2.01494 A29 1.84068 -0.00008 0.00000 -0.00018 -0.00018 1.84049 A30 1.93047 0.00001 0.00000 0.00032 0.00032 1.93079 A31 1.92846 -0.00010 0.00000 -0.00007 -0.00007 1.92840 A32 1.93115 0.00009 0.00000 -0.00030 -0.00030 1.93085 A33 1.93020 0.00004 0.00000 0.00019 0.00019 1.93039 A34 1.90262 0.00004 0.00000 0.00004 0.00004 1.90265 A35 2.20118 -0.00117 0.00000 0.00684 0.00684 2.20802 A36 1.92881 0.00044 0.00000 -0.00145 -0.00145 1.92736 A37 2.15186 0.00115 0.00000 -0.00540 -0.00540 2.14646 A38 2.00946 0.00053 0.00000 0.00049 0.00049 2.00995 A39 1.83967 0.00005 0.00000 -0.00006 -0.00006 1.83961 A40 1.92721 -0.00058 0.00000 -0.00007 -0.00007 1.92714 A41 1.93157 0.00030 0.00000 0.00012 0.00012 1.93169 A42 1.93048 0.00021 0.00000 -0.00000 -0.00000 1.93048 A43 1.93204 -0.00005 0.00000 -0.00023 -0.00023 1.93181 A44 1.90258 0.00007 0.00000 0.00024 0.00024 1.90283 A45 2.03713 0.00733 0.00000 -0.00794 -0.00796 2.02917 A46 2.18024 -0.00651 0.00000 0.00879 0.00878 2.18903 A47 2.06327 -0.00123 0.00000 -0.00025 -0.00026 2.06302 A48 2.11536 0.00103 0.00000 0.00072 0.00069 2.11605 A49 2.08382 -0.00024 0.00000 -0.00010 -0.00013 2.08368 A50 2.08394 -0.00077 0.00000 -0.00078 -0.00081 2.08313 A51 2.09502 -0.00038 0.00000 -0.00078 -0.00079 2.09423 A52 2.08825 0.00021 0.00000 0.00026 0.00025 2.08850 A53 2.09984 0.00017 0.00000 0.00045 0.00044 2.10028 A54 2.08176 -0.00041 0.00000 -0.00017 -0.00017 2.08159 A55 2.09993 0.00030 0.00000 -0.00023 -0.00023 2.09970 A56 2.10146 0.00012 0.00000 0.00037 0.00036 2.10182 A57 2.10850 0.00012 0.00000 0.00190 0.00190 2.11040 A58 2.09427 0.00010 0.00000 -0.00089 -0.00089 2.09338 A59 2.08037 -0.00021 0.00000 -0.00100 -0.00100 2.07937 A60 2.10235 0.00089 0.00000 -0.00154 -0.00156 2.10079 A61 2.09857 -0.00086 0.00000 0.00167 0.00165 2.10022 A62 2.08224 -0.00003 0.00000 -0.00004 -0.00007 2.08217 A63 2.09445 0.02395 0.00000 0.00420 0.00419 2.09864 A64 2.13006 -0.02240 0.00000 -0.00041 -0.00042 2.12964 A65 2.05844 -0.00165 0.00000 -0.00362 -0.00363 2.05481 A66 2.11525 0.00156 0.00000 0.00224 0.00224 2.11749 A67 2.08399 -0.00145 0.00000 -0.00128 -0.00128 2.08271 A68 2.08394 -0.00010 0.00000 -0.00096 -0.00096 2.08297 A69 2.09965 0.00043 0.00000 0.00074 0.00074 2.10039 A70 2.08493 -0.00038 0.00000 -0.00072 -0.00072 2.08420 A71 2.09859 -0.00005 0.00000 -0.00003 -0.00002 2.09857 A72 2.08083 -0.00164 0.00000 -0.00130 -0.00130 2.07953 A73 2.10085 0.00106 0.00000 0.00050 0.00050 2.10135 A74 2.10149 0.00059 0.00000 0.00079 0.00079 2.10228 A75 2.10439 -0.00146 0.00000 -0.00014 -0.00014 2.10425 A76 2.09310 0.00111 0.00000 -0.00011 -0.00011 2.09298 A77 2.08568 0.00035 0.00000 0.00025 0.00025 2.08593 A78 2.10776 0.00279 0.00000 0.00202 0.00202 2.10978 A79 2.08293 -0.00166 0.00000 -0.00063 -0.00063 2.08230 A80 2.09234 -0.00114 0.00000 -0.00146 -0.00147 2.09087 D1 0.68365 -0.00897 0.00000 -0.01371 -0.01387 0.66977 D2 -2.26431 0.00020 0.00000 -0.01676 -0.01681 -2.28112 D3 2.45944 -0.00987 0.00000 -0.04022 -0.04032 2.41912 D4 -0.48851 -0.00070 0.00000 -0.04326 -0.04326 -0.53177 D5 -1.39760 -0.02203 0.00000 -0.03498 -0.03502 -1.43262 D6 1.93763 -0.01286 0.00000 -0.03802 -0.03796 1.89967 D7 -0.60996 0.00220 0.00000 0.03495 0.03491 -0.57504 D8 2.56714 -0.00425 0.00000 0.04014 0.04015 2.60730 D9 -2.59482 0.00410 0.00000 0.04404 0.04385 -2.55097 D10 0.58229 -0.00235 0.00000 0.04923 0.04908 0.63137 D11 1.62243 0.02366 0.00000 0.05558 0.05551 1.67794 D12 -1.48365 0.01721 0.00000 0.06077 0.06075 -1.42290 D13 0.13848 -0.00842 0.00000 0.03430 0.03441 0.17289 D14 -2.97897 -0.00347 0.00000 0.02564 0.02574 -2.95323 D15 -1.88819 -0.01061 0.00000 0.02683 0.02675 -1.86144 D16 1.27755 -0.00566 0.00000 0.01817 0.01808 1.29562 D17 2.54559 -0.01180 0.00000 0.04265 0.04264 2.58823 D18 -0.57186 -0.00685 0.00000 0.03399 0.03397 -0.53789 D19 0.03961 0.00123 0.00000 0.00112 0.00117 0.04078 D20 -2.93223 0.00962 0.00000 -0.00530 -0.00518 -2.93741 D21 2.98504 -0.00775 0.00000 0.00397 0.00393 2.98897 D22 0.01320 0.00064 0.00000 -0.00245 -0.00242 0.01078 D23 -0.74241 0.00812 0.00000 0.00941 0.00964 -0.73277 D24 -2.53995 0.01024 0.00000 0.02633 0.02644 -2.51351 D25 1.34073 0.02398 0.00000 0.02728 0.02737 1.36809 D26 2.23104 -0.00047 0.00000 0.01592 0.01607 2.24710 D27 0.43350 0.00165 0.00000 0.03284 0.03286 0.46636 D28 -1.96901 0.01539 0.00000 0.03379 0.03379 -1.93522 D29 0.67532 -0.00433 0.00000 -0.02579 -0.02568 0.64964 D30 -2.53913 0.00245 0.00000 -0.03145 -0.03139 -2.57052 D31 2.67207 -0.00449 0.00000 -0.03464 -0.03449 2.63759 D32 -0.54237 0.00229 0.00000 -0.04029 -0.04020 -0.58258 D33 -1.52454 -0.01962 0.00000 -0.04058 -0.04047 -1.56502 D34 1.54419 -0.01284 0.00000 -0.04623 -0.04619 1.49800 D35 0.57964 0.00891 0.00000 0.05760 0.05753 0.63717 D36 -2.64010 0.00256 0.00000 0.06679 0.06673 -2.57337 D37 2.58721 0.01023 0.00000 0.06273 0.06277 2.64998 D38 -0.63253 0.00387 0.00000 0.07192 0.07197 -0.56056 D39 -1.80481 0.01360 0.00000 0.05722 0.05724 -1.74757 D40 1.25864 0.00725 0.00000 0.06642 0.06644 1.32507 D41 -0.03334 0.00076 0.00000 -0.00572 -0.00570 -0.03904 D42 3.06725 0.00823 0.00000 -0.01182 -0.01187 3.05538 D43 -3.08604 -0.00829 0.00000 0.00090 0.00096 -3.08508 D44 0.01455 -0.00082 0.00000 -0.00520 -0.00521 0.00935 D45 -1.45109 -0.00053 0.00000 -0.00926 -0.00922 -1.46030 D46 1.74497 -0.00905 0.00000 -0.00884 -0.00879 1.73618 D47 1.60597 0.00879 0.00000 -0.01617 -0.01622 1.58975 D48 -1.48115 0.00027 0.00000 -0.01575 -0.01580 -1.49695 D49 -0.04944 0.00210 0.00000 0.01704 0.01700 -0.03244 D50 3.05291 0.00518 0.00000 0.02786 0.02783 3.08074 D51 3.13107 -0.00546 0.00000 0.02291 0.02294 -3.12918 D52 -0.04977 -0.00239 0.00000 0.03372 0.03377 -0.01600 D53 -3.12618 -0.00114 0.00000 -0.00337 -0.00335 -3.12953 D54 -0.02188 0.00149 0.00000 0.00711 0.00709 -0.01479 D55 3.12351 -0.00004 0.00000 0.00008 0.00008 3.12359 D56 -1.07118 0.00002 0.00000 -0.00022 -0.00022 -1.07140 D57 1.03723 0.00001 0.00000 -0.00001 -0.00001 1.03722 D58 3.10393 0.00399 0.00000 0.00022 0.00022 3.10415 D59 0.01498 -0.00415 0.00000 0.00017 0.00017 0.01515 D60 3.11671 0.00005 0.00000 0.00019 0.00019 3.11689 D61 -1.08111 0.00002 0.00000 0.00011 0.00011 -1.08100 D62 1.02716 -0.00008 0.00000 0.00044 0.00044 1.02760 D63 3.05344 -0.00414 0.00000 -0.00308 -0.00313 3.05031 D64 -0.10109 -0.00201 0.00000 -0.01760 -0.01764 -0.11873 D65 -0.01544 0.00205 0.00000 -0.01209 -0.01209 -0.02753 D66 3.11321 0.00418 0.00000 -0.02661 -0.02660 3.08661 D67 -3.05668 0.00329 0.00000 0.00121 0.00117 -3.05551 D68 0.09296 0.00364 0.00000 -0.01148 -0.01152 0.08144 D69 0.00570 -0.00280 0.00000 0.01023 0.01022 0.01592 D70 -3.12785 -0.00246 0.00000 -0.00246 -0.00246 -3.13032 D71 0.01591 -0.00018 0.00000 0.00645 0.00644 0.02235 D72 -3.13799 0.00030 0.00000 -0.00067 -0.00067 -3.13866 D73 -3.11274 -0.00232 0.00000 0.02097 0.02094 -3.09179 D74 0.01655 -0.00183 0.00000 0.01384 0.01383 0.03038 D75 -0.00630 -0.00094 0.00000 0.00123 0.00123 -0.00507 D76 3.12640 0.00017 0.00000 -0.00305 -0.00305 3.12335 D77 -3.13550 -0.00144 0.00000 0.00840 0.00840 -3.12710 D78 -0.00280 -0.00032 0.00000 0.00412 0.00412 0.00132 D79 -0.00332 0.00019 0.00000 -0.00301 -0.00301 -0.00633 D80 3.12849 0.00120 0.00000 -0.00253 -0.00254 3.12595 D81 -3.13601 -0.00093 0.00000 0.00127 0.00128 -3.13474 D82 -0.00421 0.00009 0.00000 0.00176 0.00175 -0.00246 D83 0.00356 0.00173 0.00000 -0.00286 -0.00287 0.00069 D84 3.13718 0.00138 0.00000 0.00972 0.00969 -3.13631 D85 -3.12833 0.00072 0.00000 -0.00334 -0.00334 -3.13167 D86 0.00530 0.00037 0.00000 0.00924 0.00922 0.01452 D87 -3.10843 0.00225 0.00000 -0.00283 -0.00284 -3.11127 D88 0.03783 -0.00079 0.00000 -0.00398 -0.00399 0.03385 D89 0.01000 -0.00281 0.00000 0.00551 0.00551 0.01550 D90 -3.12692 -0.00585 0.00000 0.00436 0.00436 -3.12256 D91 3.10762 -0.00133 0.00000 0.00414 0.00412 3.11175 D92 -0.05298 -0.00173 0.00000 0.00013 0.00012 -0.05286 D93 -0.01030 0.00318 0.00000 -0.00445 -0.00444 -0.01475 D94 3.11228 0.00278 0.00000 -0.00846 -0.00845 3.10384 D95 -0.00413 0.00069 0.00000 -0.00306 -0.00307 -0.00720 D96 -3.13980 -0.00020 0.00000 -0.00225 -0.00225 3.14114 D97 3.13279 0.00373 0.00000 -0.00191 -0.00192 3.13087 D98 -0.00287 0.00284 0.00000 -0.00110 -0.00111 -0.00398 D99 -0.00170 0.00109 0.00000 -0.00064 -0.00064 -0.00234 D100 -3.13721 -0.00035 0.00000 0.00052 0.00052 -3.13670 D101 3.13392 0.00199 0.00000 -0.00145 -0.00146 3.13246 D102 -0.00160 0.00054 0.00000 -0.00030 -0.00031 -0.00190 D103 0.00135 -0.00071 0.00000 0.00167 0.00167 0.00303 D104 -3.13511 -0.00138 0.00000 0.00265 0.00265 -3.13246 D105 3.13686 0.00074 0.00000 0.00052 0.00052 3.13738 D106 0.00040 0.00007 0.00000 0.00150 0.00150 0.00189 D107 0.00479 -0.00147 0.00000 0.00094 0.00094 0.00573 D108 -3.11770 -0.00106 0.00000 0.00496 0.00495 -3.11274 D109 3.14128 -0.00080 0.00000 -0.00004 -0.00004 3.14124 D110 0.01879 -0.00039 0.00000 0.00398 0.00398 0.02277 Item Value Threshold Converged? Maximum Force 0.045745 0.000450 NO RMS Force 0.007970 0.000300 NO Maximum Displacement 0.498682 0.001800 NO RMS Displacement 0.123296 0.001200 NO Predicted change in Energy= 9.146169D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019601 -0.035004 0.026141 2 6 0 -0.013771 -0.008818 1.498931 3 6 0 1.037028 -0.001276 2.338619 4 6 0 2.466491 0.029907 1.992318 5 6 0 2.495704 -1.247541 0.487879 6 6 0 1.470855 -1.240184 -0.329927 7 6 0 1.306668 -2.022192 -1.575176 8 8 0 0.353547 -1.995515 -2.330737 9 8 0 2.396117 -2.786903 -1.821352 10 6 0 2.338994 -3.574931 -3.021890 11 1 0 3.291619 -4.103184 -3.068226 12 1 0 1.507299 -4.283465 -2.978358 13 1 0 2.213127 -2.931324 -3.896392 14 6 0 3.768800 -2.002200 0.422901 15 8 0 4.802483 -1.632231 -0.096644 16 8 0 3.620053 -3.224425 0.972794 17 6 0 4.786819 -4.065120 0.920225 18 1 0 4.501101 -4.988808 1.424027 19 1 0 5.067277 -4.263721 -0.117439 20 1 0 5.628049 -3.590378 1.432100 21 1 0 3.067336 -0.564752 2.685224 22 6 0 3.104910 1.339138 1.576984 23 6 0 2.647178 2.493398 2.240238 24 6 0 3.237108 3.737077 2.017878 25 6 0 4.283535 3.858786 1.104575 26 6 0 4.732095 2.725268 0.426360 27 6 0 4.153149 1.475911 0.656185 28 1 0 4.524374 0.614361 0.119948 29 1 0 5.537351 2.810117 -0.298732 30 1 0 4.735805 4.828736 0.914772 31 1 0 2.864815 4.611312 2.546095 32 1 0 1.800283 2.418298 2.920525 33 1 0 0.817942 -0.179023 3.392071 34 1 0 -0.989163 -0.182238 1.954981 35 1 0 -0.785917 -0.706521 -0.359581 36 6 0 0.163363 1.223096 -0.787735 37 6 0 0.549233 2.416696 -0.164441 38 6 0 0.690148 3.600904 -0.889089 39 6 0 0.455859 3.617858 -2.261355 40 6 0 0.081294 2.434975 -2.902084 41 6 0 -0.060522 1.252274 -2.179687 42 1 0 -0.324468 0.339506 -2.691568 43 1 0 -0.096489 2.432068 -3.974682 44 1 0 0.569783 4.538875 -2.827513 45 1 0 0.990695 4.509254 -0.373980 46 1 0 0.745316 2.419706 0.901057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473034 0.000000 3 C 2.542667 1.345107 0.000000 4 C 3.170287 2.529156 1.471142 0.000000 5 C 2.830231 2.975588 2.665736 1.973845 0.000000 6 C 1.949539 2.658025 2.973926 2.827939 1.311173 7 C 2.876129 3.904788 4.413003 4.275899 2.504014 8 O 3.088319 4.329924 5.123184 5.220696 3.618411 9 O 4.101447 4.954754 5.187697 4.741671 2.777066 10 C 5.233024 6.220167 6.572760 6.176843 4.214235 11 H 6.090104 6.967665 7.151419 6.585771 4.629693 12 H 5.422901 6.374353 6.843138 6.650777 4.712597 13 H 5.362836 6.527605 6.988831 6.596210 4.704977 14 C 4.287105 4.408998 3.890534 2.878982 1.481387 15 O 5.081210 5.327065 4.771705 3.547297 2.410577 16 O 4.931090 4.880741 4.350424 3.600113 2.325376 17 C 6.335842 6.311430 5.708555 4.827272 3.657169 18 H 6.850621 6.722349 6.140990 5.445189 4.346846 19 H 6.616569 6.821576 6.359526 5.445219 4.009581 20 H 6.820070 6.682976 5.897534 4.838983 4.023931 21 H 4.108593 3.348071 2.135367 1.093048 2.370926 22 C 3.749127 3.398418 2.579328 1.514651 2.871966 23 C 4.290310 3.727100 2.970802 2.482520 4.133804 24 C 5.366728 4.986908 4.349542 3.786505 5.266593 25 C 5.902678 5.794887 5.192567 4.330133 5.445294 26 C 5.509800 5.581118 4.974364 3.853590 4.559434 27 C 4.482373 4.503095 3.837040 2.592489 3.192592 28 H 4.591099 4.783796 4.178886 2.842928 2.778049 29 H 6.251398 6.480196 5.925576 4.733779 5.131760 30 H 6.859995 6.804531 6.247984 5.416609 6.490103 31 H 6.021485 5.543321 4.965865 4.631911 6.220824 32 H 4.208103 3.347030 2.602981 2.647605 4.454184 33 H 3.471557 2.074776 1.090575 2.172711 3.520078 34 H 2.163828 1.090618 2.070115 3.462361 3.928302 35 H 1.089475 2.130039 3.331784 4.080675 3.432190 36 C 1.509532 2.603426 3.469361 3.802209 3.629195 37 C 2.524030 2.994478 3.514234 3.744897 4.200108 38 C 3.815916 4.385000 4.849136 4.920358 5.353830 39 C 4.336140 5.245292 5.881807 5.916906 5.949065 40 C 3.832164 5.034888 5.857791 5.952200 5.557171 41 C 2.554298 3.889057 4.815713 5.028479 4.460861 42 H 2.760279 4.216413 5.222316 5.461143 4.536625 43 H 4.700951 5.993763 6.860305 6.924184 6.338252 44 H 5.423199 6.303980 6.893490 6.867246 6.941441 45 H 4.672374 4.992967 5.263575 5.276541 6.012366 46 H 2.715912 2.613693 2.830694 3.140769 4.084516 6 7 8 9 10 6 C 0.000000 7 C 1.479574 0.000000 8 O 2.412912 1.216562 0.000000 9 O 2.339401 1.353619 2.248969 0.000000 10 C 3.667611 2.360016 2.629496 1.437199 0.000000 11 H 4.360072 3.240332 3.690315 2.022181 1.090271 12 H 4.034486 2.668806 2.642967 2.090062 1.093450 13 H 4.016292 2.652590 2.604814 2.088094 1.093082 14 C 2.535344 3.170932 4.387086 2.745303 4.047766 15 O 3.362716 3.815606 4.991611 3.177811 4.289513 16 O 3.202085 3.645445 4.805580 3.081671 4.209687 17 C 4.531971 4.744685 5.874174 3.855586 4.666091 18 H 5.129417 5.291544 6.345097 4.451048 5.141977 19 H 4.703315 4.614286 5.680026 3.495627 4.043982 20 H 5.090227 5.493383 6.672549 4.655739 5.536799 21 H 3.477944 4.834780 5.879762 5.069291 6.493289 22 C 3.599909 4.946547 5.827537 5.392150 6.773798 23 C 4.682853 6.061758 6.804770 6.666417 8.038008 24 C 5.779703 7.057324 7.751644 7.616382 8.925880 25 C 5.997371 7.115385 7.843406 7.502571 8.721760 26 C 5.189649 6.186927 7.004217 6.394765 7.570327 27 C 3.942625 5.031715 5.950587 5.234208 6.506182 28 H 3.600792 4.492048 5.496645 4.457210 5.674257 29 H 5.739538 6.548221 7.354928 6.596389 7.642899 30 H 7.002925 8.055684 8.735440 8.423685 9.584551 31 H 6.667430 7.963421 8.587206 8.603944 9.914308 32 H 4.904941 6.338212 7.010744 7.066436 8.457026 33 H 3.925000 5.320683 6.022112 6.039160 7.415166 34 H 3.520191 4.595463 4.843369 5.701323 6.881587 35 H 2.319202 2.754555 2.616360 4.073095 5.008067 36 C 2.826106 3.529746 3.574421 4.704641 5.722402 37 C 3.774857 4.718856 4.919221 5.764874 6.875162 38 C 4.935412 5.698247 5.788916 6.677089 7.665516 39 C 5.325524 5.744988 5.614734 6.706651 7.474010 40 C 4.696133 4.809216 4.475466 5.813295 6.421100 41 C 3.461080 3.599551 3.277561 4.741143 5.456088 42 H 3.360945 3.079699 2.458093 4.234771 4.746151 43 H 5.406130 5.250419 4.744320 6.171512 6.551597 44 H 6.359826 6.720040 6.556813 7.616750 8.306728 45 H 5.769621 6.648495 6.822527 7.569940 8.612977 46 H 3.928933 5.116376 5.485631 6.102903 7.339277 11 12 13 14 15 11 H 0.000000 12 H 1.795654 0.000000 13 H 1.795065 1.780244 0.000000 14 C 4.102414 4.678367 4.683982 0.000000 15 O 4.149533 5.117768 4.778127 1.214621 0.000000 16 O 4.148485 4.604009 5.076842 1.348459 2.253202 17 C 4.259673 5.099203 5.577561 2.353578 2.636895 18 H 4.735770 5.370414 6.146131 3.233936 3.697280 19 H 3.447590 4.567131 4.919547 2.663172 2.644862 20 H 5.096549 6.075614 6.363087 2.645297 2.617815 21 H 6.758179 6.952603 7.046134 2.770634 3.448047 22 C 7.157632 7.410611 6.999283 3.596832 3.809437 23 C 8.491760 8.628959 8.202087 4.977063 5.208375 24 C 9.345647 9.606441 8.971884 5.980465 5.979220 25 C 9.043734 9.522293 8.683424 5.922904 5.644776 26 C 7.804797 8.432896 7.551716 4.824614 4.389337 27 C 6.763119 7.306219 6.626716 3.507051 3.263270 28 H 5.825751 6.533830 5.834787 2.740267 2.274078 29 H 7.778633 8.587235 7.547037 5.177540 4.507252 30 H 9.885805 10.421704 9.472578 6.916554 6.539992 31 H 10.375220 10.558384 9.940910 7.004547 7.051273 32 H 8.978805 8.932876 8.675209 5.445547 5.875652 33 H 7.953210 7.609469 7.914759 4.565908 5.491767 34 H 7.676687 6.884055 7.214617 5.319563 6.313066 35 H 5.958219 4.991128 5.143253 4.799637 5.670652 36 C 6.584519 6.076776 5.578933 4.986718 5.491077 37 C 7.646010 7.329950 6.730328 5.498839 5.872694 38 C 8.418388 8.197320 7.350737 6.526423 6.702609 39 C 8.264809 8.003157 6.975179 7.054493 7.151402 40 C 7.285692 6.868533 5.859225 6.658961 6.833906 41 C 6.380226 5.808644 5.061527 5.659398 6.025633 42 H 5.740683 4.980911 4.311533 5.651403 6.075113 43 H 7.416903 6.975899 5.840070 7.344517 7.453698 44 H 9.063747 8.873295 7.723144 7.973993 7.965923 45 H 9.312749 9.184855 8.322495 7.124038 7.233565 46 H 8.049034 7.782221 7.335087 5.378042 5.820154 16 17 18 19 20 16 O 0.000000 17 C 1.439053 0.000000 18 H 2.023092 1.090253 0.000000 19 H 2.088827 1.093090 1.795111 0.000000 20 H 2.092111 1.093189 1.796019 1.780148 0.000000 21 H 3.211195 4.280703 4.818565 5.053420 4.157160 22 C 4.632119 5.697908 6.481948 6.173653 5.539616 23 C 5.936869 7.023864 7.751557 7.554746 6.822830 24 C 7.049920 8.029989 8.836934 8.480677 7.729899 25 C 7.115438 7.942012 8.856032 8.251224 7.576611 26 C 6.077341 6.808543 7.781752 7.018122 6.457680 27 C 4.741054 5.583393 6.519451 5.863234 5.333353 28 H 4.035024 4.754667 5.752970 4.913938 4.540888 29 H 6.458212 7.022680 8.053877 7.091757 6.631013 30 H 8.130294 8.894004 9.833544 9.156862 8.482052 31 H 8.027729 9.034269 9.802998 9.524257 8.726062 32 H 6.240636 7.413184 8.024907 8.034417 7.278144 33 H 4.793663 6.079783 6.369685 6.859903 6.214174 34 H 5.609320 7.036296 7.316285 7.591699 7.461657 35 H 5.246680 6.631251 7.033619 6.853626 7.257115 36 C 5.901578 7.229018 7.892757 7.389373 7.613146 37 C 6.522691 7.819691 8.542949 8.064918 8.026721 38 C 7.657419 8.878302 9.677655 9.033661 9.026922 39 C 8.202969 9.375917 10.199055 9.379811 9.609986 40 C 7.717921 8.888377 9.662426 8.802659 9.265879 41 C 6.597394 7.834594 8.529142 7.808546 8.297959 42 H 6.456656 7.653171 8.283427 7.542330 8.238997 43 H 8.383682 9.487901 10.264175 9.293890 9.913298 44 H 9.165987 10.288715 11.149331 10.249763 10.479270 45 H 8.278715 9.466013 10.284403 9.677263 9.506367 46 H 6.334467 7.641144 8.322589 8.024018 7.761713 21 22 23 24 25 21 H 0.000000 22 C 2.203272 0.000000 23 C 3.118787 1.407743 0.000000 24 C 4.356594 2.441716 1.394345 0.000000 25 C 4.852348 2.821516 2.414886 1.394254 0.000000 26 C 4.324132 2.427555 2.773228 2.406590 1.395007 27 C 3.075759 1.401921 2.410902 2.793960 2.428198 28 H 3.177091 2.159429 3.398569 3.874345 3.399086 29 H 5.137577 3.405709 3.860023 3.393679 2.154305 30 H 5.916756 3.908406 3.401915 2.157465 1.086912 31 H 5.181892 3.421103 2.150923 1.087153 2.158018 32 H 3.249520 2.161421 1.088881 2.149050 3.396943 33 H 2.389183 3.290832 3.437246 4.803812 5.791966 34 H 4.139416 4.383937 4.523647 5.764231 6.697344 35 H 4.913095 4.803492 5.365136 6.448458 6.977473 36 C 4.867331 3.775984 4.117235 4.862044 5.244380 37 C 4.832232 3.274932 3.192137 3.705482 4.199409 38 C 5.981591 4.126521 3.853469 3.867300 4.117479 39 C 6.984461 5.190654 5.131338 5.105037 5.102807 40 C 7.009481 5.514088 5.747230 5.988377 5.978243 41 C 6.062379 4.913255 5.329893 5.887968 6.037476 42 H 6.421208 5.566007 6.147572 6.812283 6.930348 43 H 7.958961 6.501111 6.793872 6.980451 6.857039 44 H 7.916758 6.005396 5.846507 5.588857 5.451220 45 H 6.278272 4.280864 3.693473 3.370996 3.667701 46 H 4.181150 2.681825 2.327212 3.031795 3.825097 26 27 28 29 30 26 C 0.000000 27 C 1.396026 0.000000 28 H 2.143120 1.080568 0.000000 29 H 1.086920 2.146622 2.454131 0.000000 30 H 2.159430 3.412886 4.293880 2.487949 0.000000 31 H 3.396642 3.881018 4.961446 4.298813 2.491806 32 H 3.861426 3.398721 4.303265 4.948011 4.295410 33 H 5.705343 4.620334 5.007383 6.695506 6.823805 34 H 6.597201 5.556951 5.865238 7.525211 7.679008 35 H 6.545482 5.494467 5.493075 7.235618 7.921645 36 C 4.960227 4.250555 4.495873 5.624723 6.066828 37 C 4.235634 3.814016 4.373904 5.005411 4.950760 38 C 4.339871 4.346935 4.963757 4.946640 4.596611 39 C 5.129008 5.173967 5.589671 5.506896 5.465524 40 C 5.726496 5.491911 5.673472 6.056958 6.477883 41 C 5.650696 5.084015 5.168804 6.107459 6.735838 42 H 6.401731 5.705079 5.611723 6.796359 7.665849 43 H 6.539905 6.357562 6.436026 6.737632 7.280237 44 H 5.585848 5.861605 6.303026 5.836101 5.607536 45 H 4.221518 4.501502 5.282144 4.854360 3.973512 46 H 4.026550 3.544578 4.260361 4.955351 4.661289 31 32 33 34 35 31 H 0.000000 32 H 2.466320 0.000000 33 H 5.277563 2.816634 0.000000 34 H 6.179052 3.933964 2.308867 0.000000 35 H 7.074613 5.216514 4.114063 2.381885 0.000000 36 C 5.467382 4.226015 4.457038 3.290254 2.192686 37 C 4.186319 3.328985 4.411206 3.689590 3.402233 38 C 4.189343 4.140545 5.712487 5.022050 4.584000 39 C 5.468236 5.486192 6.819725 5.857159 4.884569 40 C 6.493619 6.071077 6.855073 5.620211 4.133446 41 C 6.494132 5.552870 5.819347 4.473888 2.770534 42 H 7.473484 6.350711 6.211653 4.722759 2.597166 43 H 7.485918 7.151350 7.869119 6.541587 4.836838 44 H 5.843637 6.249073 7.810466 6.898657 5.953385 45 H 3.471251 3.985134 6.016056 5.599464 5.510069 46 H 3.464327 2.278422 3.600530 3.299892 3.702320 36 37 38 39 40 36 C 0.000000 37 C 1.400739 0.000000 38 C 2.437569 1.395464 0.000000 39 C 2.827012 2.418379 1.392226 0.000000 40 C 2.438413 2.777407 2.404630 1.396441 0.000000 41 C 1.410144 2.406012 2.783021 2.422665 1.393108 42 H 2.154830 3.385918 3.862006 3.397291 2.144749 43 H 3.418445 3.864599 3.392029 2.155615 1.087235 44 H 3.914111 3.405292 2.156795 1.087099 2.161152 45 H 3.413869 2.148859 1.086630 2.154721 3.394253 46 H 2.150014 1.083395 2.145436 3.394143 3.860705 41 42 43 44 45 41 C 0.000000 42 H 1.079276 0.000000 43 H 2.148305 2.465192 0.000000 44 H 3.408622 4.295680 2.489689 0.000000 45 H 3.869567 4.948501 4.296711 2.489552 0.000000 46 H 3.391645 4.287030 4.947890 4.292310 2.460110 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.282923 1.449828 1.613106 2 6 0 0.484002 0.401061 2.627741 3 6 0 0.388722 -0.933779 2.491958 4 6 0 0.100878 -1.696270 1.267208 5 6 0 -1.329169 -0.583911 0.483826 6 6 0 -1.221778 0.716377 0.613793 7 6 0 -2.100872 1.755194 0.033109 8 8 0 -1.981083 2.959886 0.153068 9 8 0 -3.085881 1.202981 -0.713285 10 6 0 -3.986194 2.135082 -1.334708 11 1 0 -4.690499 1.525174 -1.900975 12 1 0 -4.509925 2.726934 -0.579030 13 1 0 -3.440060 2.809286 -1.999549 14 6 0 -2.318192 -1.394274 -0.264273 15 8 0 -2.220336 -1.773290 -1.414088 16 8 0 -3.413541 -1.614794 0.490659 17 6 0 -4.464272 -2.354576 -0.157077 18 1 0 -5.247948 -2.461744 0.593268 19 1 0 -4.836437 -1.806478 -1.026518 20 1 0 -4.103397 -3.334274 -0.481153 21 1 0 -0.511309 -2.578737 1.470268 22 6 0 1.202322 -1.920313 0.251927 23 6 0 2.494426 -2.128694 0.770374 24 6 0 3.564577 -2.451855 -0.063018 25 6 0 3.370983 -2.547851 -1.440425 26 6 0 2.099057 -2.323508 -1.967605 27 6 0 1.022147 -2.013068 -1.135270 28 1 0 0.047045 -1.849175 -1.571094 29 1 0 1.938830 -2.381135 -3.041104 30 1 0 4.205146 -2.782777 -2.096443 31 1 0 4.551274 -2.609983 0.365149 32 1 0 2.666828 -2.010532 1.839007 33 1 0 0.384442 -1.516456 3.413818 34 1 0 0.558632 0.773684 3.650007 35 1 0 -0.268919 2.297786 2.017325 36 6 0 1.374910 1.831375 0.643223 37 6 0 2.537255 1.055442 0.548598 38 6 0 3.576134 1.407267 -0.314112 39 6 0 3.473340 2.543363 -1.112244 40 6 0 2.317150 3.323125 -1.039847 41 6 0 1.279643 2.973449 -0.178420 42 1 0 0.380521 3.569864 -0.151849 43 1 0 2.220034 4.208215 -1.663759 44 1 0 4.280182 2.815764 -1.787957 45 1 0 4.464256 0.783035 -0.362475 46 1 0 2.630076 0.162495 1.155041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2690157 0.1866262 0.1395869 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2316.3934410716 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.42D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999980 0.002568 -0.005769 0.000129 Ang= 0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.16462609 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.055269187 -0.041634425 -0.018656106 2 6 -0.008424321 -0.000464793 0.007116441 3 6 -0.005750078 0.000047680 0.009293823 4 6 0.004077025 -0.043639450 -0.057454809 5 6 0.008572206 0.043860552 0.040380895 6 6 -0.041584643 0.035902593 0.003272295 7 6 0.003654888 -0.000973532 -0.002686783 8 8 -0.003522847 0.002073399 0.003998561 9 8 0.000452759 -0.003174128 -0.001242964 10 6 0.000142636 0.000395159 0.000370096 11 1 0.000085990 0.000066195 0.000040000 12 1 -0.000036164 0.000086420 0.000043114 13 1 0.000011483 -0.000035378 0.000067001 14 6 -0.003076249 -0.012168654 -0.011996018 15 8 -0.000151429 0.005706553 0.005217025 16 8 0.001034974 0.000197209 0.005326007 17 6 -0.000619195 0.000298096 0.000239711 18 1 -0.000051567 -0.000008430 0.000092057 19 1 -0.000138947 0.000221623 -0.000084516 20 1 0.000058713 -0.000084577 -0.000081034 21 1 0.000977258 0.006037567 0.003597602 22 6 -0.001752427 0.002682525 0.007239902 23 6 0.002958737 0.000525004 0.002211414 24 6 -0.001483665 -0.000022987 0.000121989 25 6 0.000547570 -0.000049984 -0.000611730 26 6 -0.000366730 0.000426973 -0.000839530 27 6 -0.000254591 -0.000589189 0.003779096 28 1 0.000435440 -0.002926491 -0.001144807 29 1 -0.000006264 -0.000173893 0.000050370 30 1 0.000376086 -0.000231916 0.000228962 31 1 0.000082742 -0.000012170 0.000116734 32 1 0.002994900 -0.000277290 0.001074858 33 1 -0.000814197 0.001902035 0.000180549 34 1 -0.000100639 0.002042172 0.000857713 35 1 -0.005686922 0.006833798 -0.001161179 36 6 0.000810927 0.001193907 -0.000128629 37 6 -0.003479147 0.001392461 0.000833908 38 6 0.000548688 -0.000220641 0.001183014 39 6 -0.000028546 -0.000059076 -0.000632081 40 6 0.000442400 -0.000436448 -0.000568107 41 6 -0.000015099 -0.001014633 0.005116921 42 1 -0.002194005 -0.003989612 -0.001590164 43 1 -0.000167259 -0.000441294 0.000105352 44 1 -0.000339685 -0.000147730 -0.000064681 45 1 0.000218782 -0.000130791 0.000273086 46 1 -0.003708774 0.001015589 -0.003485362 ------------------------------------------------------------------- Cartesian Forces: Max 0.057454809 RMS 0.011442187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051052438 RMS 0.005592455 Search for a saddle point. Step number 6 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04902 -0.00209 0.00971 0.01028 0.01074 Eigenvalues --- 0.01182 0.01204 0.01206 0.01476 0.01534 Eigenvalues --- 0.01591 0.01635 0.01650 0.01727 0.01931 Eigenvalues --- 0.02014 0.02037 0.02080 0.02084 0.02108 Eigenvalues --- 0.02113 0.02128 0.02134 0.02139 0.02147 Eigenvalues --- 0.02149 0.02150 0.02151 0.02155 0.02156 Eigenvalues --- 0.02165 0.02214 0.02296 0.02362 0.02506 Eigenvalues --- 0.04741 0.05201 0.05463 0.05707 0.07506 Eigenvalues --- 0.07757 0.08864 0.09778 0.10163 0.10172 Eigenvalues --- 0.10637 0.10642 0.14506 0.15842 0.15919 Eigenvalues --- 0.15974 0.15992 0.15997 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 --- 0.16008 0.17067 0.20127 0.21992 0.21998 Eigenvalues --- 0.22000 0.22012 0.22987 0.23238 0.23431 Eigenvalues --- 0.24026 0.24541 0.24830 0.24904 0.24970 Eigenvalues --- 0.24997 0.25000 0.25000 0.25001 0.28359 Eigenvalues --- 0.31305 0.31869 0.33253 0.33902 0.34423 Eigenvalues --- 0.34443 0.34443 0.34452 0.34455 0.34753 Eigenvalues --- 0.34756 0.34777 0.34778 0.34864 0.34899 Eigenvalues --- 0.35071 0.35149 0.35152 0.35175 0.35181 Eigenvalues --- 0.35182 0.35188 0.35210 0.35349 0.35416 Eigenvalues --- 0.36077 0.39785 0.40024 0.40559 0.41550 Eigenvalues --- 0.41814 0.41931 0.42459 0.45280 0.45290 Eigenvalues --- 0.45871 0.46023 0.46389 0.46399 0.46460 Eigenvalues --- 0.46780 0.53953 0.54134 0.55163 0.64007 Eigenvalues --- 0.96748 0.97829 Eigenvectors required to have negative eigenvalues: R9 R2 D17 D25 D18 1 -0.59696 -0.57589 -0.17186 0.14471 -0.11860 D51 D5 D15 A17 D10 1 -0.11785 -0.11542 -0.11190 0.09487 -0.09342 RFO step: Lambda0=5.050563528D-02 Lambda=-2.77052614D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.767 Iteration 1 RMS(Cart)= 0.20448785 RMS(Int)= 0.00930954 Iteration 2 RMS(Cart)= 0.02298726 RMS(Int)= 0.00093681 Iteration 3 RMS(Cart)= 0.00028094 RMS(Int)= 0.00093037 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00093037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78363 0.01013 0.00000 -0.01314 -0.01365 2.76999 R2 3.68409 -0.05105 0.00000 0.17902 0.17925 3.86335 R3 2.05881 0.00020 0.00000 -0.00125 -0.00125 2.05756 R4 2.85260 -0.00388 0.00000 -0.03232 -0.03232 2.82029 R5 2.54188 0.00317 0.00000 -0.00821 -0.00898 2.53290 R6 2.06097 0.00012 0.00000 0.00144 0.00144 2.06241 R7 2.78006 0.01032 0.00000 -0.00966 -0.01013 2.76993 R8 2.06089 0.00003 0.00000 0.00143 0.00143 2.06232 R9 3.73003 -0.04958 0.00000 0.17947 0.17995 3.90998 R10 2.06556 -0.00047 0.00000 -0.00277 -0.00277 2.06279 R11 2.86228 -0.00243 0.00000 -0.02058 -0.02058 2.84170 R12 2.47776 0.00713 0.00000 -0.00452 -0.00375 2.47401 R13 2.79942 0.00050 0.00000 -0.00606 -0.00606 2.79336 R14 2.79599 0.00024 0.00000 -0.00342 -0.00342 2.79258 R15 2.29897 0.00032 0.00000 -0.00017 -0.00017 2.29880 R16 2.55797 0.00217 0.00000 0.00383 0.00383 2.56180 R17 2.71591 -0.00072 0.00000 -0.00144 -0.00144 2.71447 R18 2.06031 0.00004 0.00000 0.00019 0.00019 2.06050 R19 2.06632 -0.00003 0.00000 0.00000 0.00000 2.06633 R20 2.06562 -0.00008 0.00000 -0.00020 -0.00020 2.06542 R21 2.29530 -0.00062 0.00000 0.00027 0.00027 2.29557 R22 2.54822 0.00165 0.00000 0.00217 0.00217 2.55038 R23 2.71942 -0.00087 0.00000 -0.00228 -0.00228 2.71714 R24 2.06028 0.00006 0.00000 0.00019 0.00019 2.06047 R25 2.06564 0.00000 0.00000 -0.00001 -0.00001 2.06564 R26 2.06583 -0.00003 0.00000 0.00004 0.00004 2.06587 R27 2.66025 -0.00031 0.00000 0.00286 0.00304 2.66328 R28 2.64925 -0.00198 0.00000 -0.00554 -0.00543 2.64382 R29 2.63493 -0.00012 0.00000 0.00028 0.00033 2.63526 R30 2.05769 -0.00164 0.00000 -0.00068 -0.00068 2.05701 R31 2.63476 0.00122 0.00000 0.00380 0.00369 2.63845 R32 2.05442 0.00002 0.00000 -0.00010 -0.00010 2.05432 R33 2.63618 -0.00004 0.00000 0.00105 0.00088 2.63706 R34 2.05397 -0.00009 0.00000 -0.00022 -0.00022 2.05375 R35 2.63811 -0.00014 0.00000 -0.00001 -0.00006 2.63805 R36 2.05398 -0.00005 0.00000 -0.00005 -0.00005 2.05393 R37 2.04198 0.00305 0.00000 0.00817 0.00817 2.05015 R38 2.64701 -0.00156 0.00000 0.00673 0.00681 2.65383 R39 2.66479 -0.00360 0.00000 -0.00695 -0.00688 2.65790 R40 2.63704 -0.00049 0.00000 -0.00233 -0.00231 2.63473 R41 2.04732 -0.00410 0.00000 0.00160 0.00160 2.04892 R42 2.63093 0.00152 0.00000 0.00501 0.00494 2.63587 R43 2.05343 0.00008 0.00000 0.00073 0.00073 2.05416 R44 2.63889 0.00043 0.00000 0.00365 0.00357 2.64246 R45 2.05432 -0.00013 0.00000 -0.00027 -0.00027 2.05405 R46 2.63259 -0.00081 0.00000 -0.00163 -0.00165 2.63094 R47 2.05458 -0.00007 0.00000 -0.00027 -0.00027 2.05431 R48 2.03954 0.00466 0.00000 0.00942 0.00942 2.04895 A1 1.76254 -0.00033 0.00000 0.01944 0.01964 1.78219 A2 1.94736 -0.00141 0.00000 -0.00787 -0.00875 1.93861 A3 2.12207 0.00862 0.00000 0.01558 0.01625 2.13832 A4 1.66298 0.00456 0.00000 -0.01566 -0.01511 1.64787 A5 1.90084 -0.00189 0.00000 -0.04388 -0.04433 1.85651 A6 1.99114 -0.00919 0.00000 0.01912 0.01853 2.00966 A7 2.24893 -0.00396 0.00000 0.01202 0.01155 2.26049 A8 1.99514 0.00288 0.00000 -0.00128 -0.00230 1.99284 A9 2.02475 0.00060 0.00000 0.00121 0.00014 2.02488 A10 2.22969 -0.00365 0.00000 0.01159 0.01107 2.24076 A11 2.03214 0.00047 0.00000 -0.00061 -0.00191 2.03023 A12 2.01090 0.00280 0.00000 0.00028 -0.00099 2.00992 A13 1.75186 -0.00052 0.00000 0.01925 0.01960 1.77146 A14 1.95344 -0.00039 0.00000 -0.00843 -0.00937 1.94406 A15 2.08567 0.00544 0.00000 0.00702 0.00708 2.09275 A16 1.69404 0.00348 0.00000 0.00197 0.00277 1.69681 A17 1.92216 0.00042 0.00000 -0.06370 -0.06418 1.85798 A18 1.99587 -0.00762 0.00000 0.03356 0.03337 2.02924 A19 2.04901 0.00588 0.00000 -0.02652 -0.02621 2.02280 A20 1.95611 -0.00326 0.00000 -0.00438 -0.00633 1.94978 A21 2.27474 -0.00237 0.00000 0.02361 0.02118 2.29592 A22 2.07958 0.00634 0.00000 -0.01545 -0.01514 2.06444 A23 1.97753 -0.00862 0.00000 -0.03345 -0.03504 1.94249 A24 2.22523 0.00239 0.00000 0.04544 0.04314 2.26837 A25 2.21186 -0.00910 0.00000 -0.02358 -0.02383 2.18804 A26 1.94157 0.00598 0.00000 0.01528 0.01502 1.95659 A27 2.12939 0.00317 0.00000 0.00934 0.00909 2.13848 A28 2.01494 0.00034 0.00000 -0.00058 -0.00058 2.01436 A29 1.84049 -0.00010 0.00000 -0.00120 -0.00120 1.83930 A30 1.93079 -0.00008 0.00000 -0.00023 -0.00023 1.93056 A31 1.92840 0.00000 0.00000 0.00051 0.00051 1.92891 A32 1.93085 0.00014 0.00000 0.00034 0.00034 1.93119 A33 1.93039 0.00002 0.00000 0.00043 0.00043 1.93082 A34 1.90265 0.00003 0.00000 0.00012 0.00012 1.90277 A35 2.20802 -0.00462 0.00000 -0.01259 -0.01897 2.18905 A36 1.92736 0.00107 0.00000 0.00665 0.00013 1.92749 A37 2.14646 0.00396 0.00000 0.01623 0.00953 2.15599 A38 2.00995 0.00031 0.00000 0.00098 0.00098 2.01094 A39 1.83961 -0.00002 0.00000 -0.00070 -0.00070 1.83891 A40 1.92714 -0.00044 0.00000 -0.00115 -0.00115 1.92598 A41 1.93169 0.00025 0.00000 0.00096 0.00096 1.93265 A42 1.93048 0.00020 0.00000 0.00081 0.00081 1.93128 A43 1.93181 0.00001 0.00000 0.00003 0.00003 1.93184 A44 1.90283 0.00001 0.00000 0.00004 0.00004 1.90287 A45 2.02917 0.00740 0.00000 0.01042 0.00915 2.03832 A46 2.18903 -0.00838 0.00000 -0.01627 -0.01751 2.17151 A47 2.06302 0.00086 0.00000 0.01079 0.01021 2.07322 A48 2.11605 -0.00048 0.00000 -0.00755 -0.00752 2.10853 A49 2.08368 0.00034 0.00000 0.00349 0.00294 2.08662 A50 2.08313 0.00016 0.00000 0.00289 0.00231 2.08544 A51 2.09423 -0.00026 0.00000 -0.00080 -0.00072 2.09352 A52 2.08850 0.00012 0.00000 -0.00022 -0.00028 2.08823 A53 2.10028 0.00015 0.00000 0.00087 0.00081 2.10109 A54 2.08159 -0.00000 0.00000 0.00272 0.00257 2.08416 A55 2.09970 0.00019 0.00000 -0.00066 -0.00062 2.09908 A56 2.10182 -0.00018 0.00000 -0.00219 -0.00214 2.09968 A57 2.11040 -0.00042 0.00000 -0.00013 -0.00020 2.11021 A58 2.09338 0.00038 0.00000 0.00103 0.00105 2.09443 A59 2.07937 0.00005 0.00000 -0.00097 -0.00095 2.07841 A60 2.10079 0.00034 0.00000 -0.00554 -0.00536 2.09543 A61 2.10022 -0.00105 0.00000 -0.00337 -0.00352 2.09670 A62 2.08217 0.00072 0.00000 0.00885 0.00869 2.09086 A63 2.09864 0.01272 0.00000 0.01165 0.01096 2.10959 A64 2.12964 -0.01484 0.00000 -0.02570 -0.02633 2.10331 A65 2.05481 0.00210 0.00000 0.01487 0.01450 2.06931 A66 2.11749 -0.00094 0.00000 -0.00928 -0.00918 2.10831 A67 2.08271 0.00082 0.00000 0.01185 0.01169 2.09441 A68 2.08297 0.00013 0.00000 -0.00264 -0.00280 2.08017 A69 2.10039 -0.00052 0.00000 -0.00258 -0.00257 2.09782 A70 2.08420 -0.00006 0.00000 -0.00195 -0.00196 2.08224 A71 2.09857 0.00058 0.00000 0.00450 0.00448 2.10305 A72 2.07953 -0.00001 0.00000 0.00532 0.00523 2.08476 A73 2.10135 0.00023 0.00000 -0.00196 -0.00193 2.09942 A74 2.10228 -0.00021 0.00000 -0.00343 -0.00340 2.09888 A75 2.10425 -0.00068 0.00000 -0.00062 -0.00066 2.10359 A76 2.09298 0.00083 0.00000 0.00280 0.00280 2.09579 A77 2.08593 -0.00014 0.00000 -0.00222 -0.00222 2.08371 A78 2.10978 0.00008 0.00000 -0.00807 -0.00798 2.10180 A79 2.08230 -0.00057 0.00000 -0.00048 -0.00056 2.08174 A80 2.09087 0.00049 0.00000 0.00828 0.00821 2.09908 D1 0.66977 -0.00569 0.00000 -0.01092 -0.01176 0.65801 D2 -2.28112 -0.00268 0.00000 -0.08940 -0.08971 -2.37083 D3 2.41912 -0.00117 0.00000 -0.02189 -0.02244 2.39668 D4 -0.53177 0.00185 0.00000 -0.10038 -0.10038 -0.63216 D5 -1.43262 -0.00799 0.00000 0.02145 0.02072 -1.41190 D6 1.89967 -0.00498 0.00000 -0.05704 -0.05723 1.84244 D7 -0.57504 -0.00049 0.00000 0.03135 0.03137 -0.54367 D8 2.60730 -0.00304 0.00000 0.11404 0.11183 2.71912 D9 -2.55097 -0.00011 0.00000 0.03985 0.04083 -2.51014 D10 0.63137 -0.00266 0.00000 0.12254 0.12128 0.75265 D11 1.67794 0.00849 0.00000 0.03822 0.03855 1.71650 D12 -1.42290 0.00594 0.00000 0.12091 0.11901 -1.30389 D13 0.17289 -0.00108 0.00000 0.21293 0.21256 0.38545 D14 -2.95323 0.00093 0.00000 0.14907 0.14913 -2.80410 D15 -1.86144 -0.00495 0.00000 0.21338 0.21313 -1.64831 D16 1.29562 -0.00294 0.00000 0.14952 0.14970 1.44533 D17 2.58823 -0.00498 0.00000 0.24735 0.24733 2.83556 D18 -0.53789 -0.00297 0.00000 0.18349 0.18390 -0.35399 D19 0.04078 0.00044 0.00000 0.00247 0.00249 0.04327 D20 -2.93741 0.00316 0.00000 -0.08483 -0.08434 -3.02175 D21 2.98897 -0.00242 0.00000 0.08186 0.08143 3.07040 D22 0.01078 0.00030 0.00000 -0.00543 -0.00540 0.00538 D23 -0.73277 0.00532 0.00000 0.00086 0.00180 -0.73098 D24 -2.51351 0.00179 0.00000 -0.00770 -0.00741 -2.52092 D25 1.36809 0.00842 0.00000 -0.06161 -0.06102 1.30707 D26 2.24710 0.00245 0.00000 0.08716 0.08769 2.33479 D27 0.46636 -0.00108 0.00000 0.07860 0.07848 0.54485 D28 -1.93522 0.00555 0.00000 0.02470 0.02488 -1.91034 D29 0.64964 -0.00082 0.00000 -0.00774 -0.00751 0.64213 D30 -2.57052 0.00200 0.00000 -0.09213 -0.09077 -2.66129 D31 2.63759 -0.00045 0.00000 -0.01183 -0.01220 2.62539 D32 -0.58258 0.00238 0.00000 -0.09622 -0.09545 -0.67803 D33 -1.56502 -0.00713 0.00000 0.00463 0.00457 -1.56044 D34 1.49800 -0.00431 0.00000 -0.07976 -0.07868 1.41932 D35 0.63717 0.00126 0.00000 0.06507 0.06519 0.70236 D36 -2.57337 -0.00087 0.00000 0.15174 0.15148 -2.42190 D37 2.64998 0.00457 0.00000 0.04451 0.04522 2.69520 D38 -0.56056 0.00244 0.00000 0.13117 0.13151 -0.42906 D39 -1.74757 0.00500 0.00000 0.02686 0.02659 -1.72097 D40 1.32507 0.00287 0.00000 0.11353 0.11288 1.43795 D41 -0.03904 0.00054 0.00000 -0.01419 -0.01379 -0.05284 D42 3.05538 0.00324 0.00000 -0.11226 -0.11414 2.94124 D43 -3.08508 -0.00297 0.00000 0.09064 0.09201 -2.99306 D44 0.00935 -0.00027 0.00000 -0.00743 -0.00833 0.00101 D45 -1.46030 0.00236 0.00000 0.12093 0.12088 -1.33942 D46 1.73618 -0.00605 0.00000 -0.08838 -0.08647 1.64971 D47 1.58975 0.00613 0.00000 0.01943 0.01752 1.60727 D48 -1.49695 -0.00229 0.00000 -0.18987 -0.18982 -1.68678 D49 -0.03244 0.00013 0.00000 0.03528 0.03467 0.00223 D50 3.08074 0.00243 0.00000 0.07724 0.07632 -3.12613 D51 -3.12918 -0.00275 0.00000 0.12827 0.12919 -2.99999 D52 -0.01600 -0.00046 0.00000 0.17023 0.17084 0.15484 D53 -3.12953 -0.00074 0.00000 -0.00653 -0.00685 -3.13638 D54 -0.01479 0.00119 0.00000 0.03249 0.03281 0.01802 D55 3.12359 -0.00003 0.00000 -0.00012 -0.00012 3.12347 D56 -1.07140 0.00003 0.00000 -0.00053 -0.00053 -1.07194 D57 1.03722 0.00001 0.00000 -0.00020 -0.00020 1.03702 D58 3.10415 0.00368 0.00000 0.09051 0.09157 -3.08746 D59 0.01515 -0.00406 0.00000 -0.10897 -0.11003 -0.09488 D60 3.11689 0.00004 0.00000 0.00053 0.00053 3.11742 D61 -1.08100 0.00003 0.00000 0.00048 0.00048 -1.08052 D62 1.02760 -0.00009 0.00000 0.00040 0.00040 1.02800 D63 3.05031 -0.00092 0.00000 0.05043 0.05126 3.10157 D64 -0.11873 0.00004 0.00000 0.00020 0.00090 -0.11783 D65 -0.02753 0.00145 0.00000 -0.02858 -0.02881 -0.05634 D66 3.08661 0.00242 0.00000 -0.07880 -0.07916 3.00745 D67 -3.05551 0.00039 0.00000 -0.05480 -0.05434 -3.10985 D68 0.08144 0.00101 0.00000 -0.07167 -0.07126 0.01018 D69 0.01592 -0.00155 0.00000 0.03335 0.03348 0.04940 D70 -3.13032 -0.00093 0.00000 0.01649 0.01656 -3.11376 D71 0.02235 -0.00056 0.00000 0.00555 0.00565 0.02800 D72 -3.13866 0.00005 0.00000 -0.00325 -0.00326 3.14126 D73 -3.09179 -0.00153 0.00000 0.05575 0.05596 -3.03584 D74 0.03038 -0.00092 0.00000 0.04695 0.04705 0.07743 D75 -0.00507 -0.00028 0.00000 0.01274 0.01265 0.00759 D76 3.12335 0.00038 0.00000 0.00107 0.00101 3.12436 D77 -3.12710 -0.00089 0.00000 0.02161 0.02164 -3.10547 D78 0.00132 -0.00023 0.00000 0.00994 0.00999 0.01131 D79 -0.00633 0.00017 0.00000 -0.00787 -0.00790 -0.01423 D80 3.12595 0.00051 0.00000 -0.01657 -0.01647 3.10948 D81 -3.13474 -0.00050 0.00000 0.00381 0.00373 -3.13100 D82 -0.00246 -0.00015 0.00000 -0.00489 -0.00483 -0.00729 D83 0.00069 0.00078 0.00000 -0.01562 -0.01549 -0.01480 D84 -3.13631 0.00017 0.00000 0.00110 0.00141 -3.13490 D85 -3.13167 0.00043 0.00000 -0.00700 -0.00701 -3.13868 D86 0.01452 -0.00018 0.00000 0.00972 0.00989 0.02441 D87 -3.11127 0.00052 0.00000 -0.03882 -0.03963 3.13228 D88 0.03385 -0.00044 0.00000 -0.01649 -0.01709 0.01676 D89 0.01550 -0.00155 0.00000 0.02199 0.02222 0.03773 D90 -3.12256 -0.00251 0.00000 0.04433 0.04477 -3.07779 D91 3.11175 -0.00030 0.00000 0.03511 0.03466 -3.13678 D92 -0.05286 -0.00036 0.00000 0.02197 0.02165 -0.03121 D93 -0.01475 0.00156 0.00000 -0.02720 -0.02730 -0.04205 D94 3.10384 0.00151 0.00000 -0.04034 -0.04031 3.06352 D95 -0.00720 0.00060 0.00000 -0.00276 -0.00285 -0.01005 D96 3.14114 0.00018 0.00000 0.00303 0.00302 -3.13903 D97 3.13087 0.00156 0.00000 -0.02507 -0.02519 3.10568 D98 -0.00398 0.00114 0.00000 -0.01928 -0.01932 -0.02330 D99 -0.00234 0.00041 0.00000 -0.01164 -0.01155 -0.01389 D100 -3.13670 -0.00030 0.00000 -0.00203 -0.00196 -3.13866 D101 3.13246 0.00084 0.00000 -0.01750 -0.01752 3.11494 D102 -0.00190 0.00013 0.00000 -0.00789 -0.00792 -0.00983 D103 0.00303 -0.00039 0.00000 0.00639 0.00643 0.00946 D104 -3.13246 -0.00070 0.00000 0.01524 0.01517 -3.11729 D105 3.13738 0.00032 0.00000 -0.00322 -0.00315 3.13423 D106 0.00189 0.00001 0.00000 0.00563 0.00559 0.00748 D107 0.00573 -0.00063 0.00000 0.01335 0.01320 0.01892 D108 -3.11274 -0.00056 0.00000 0.02667 0.02645 -3.08629 D109 3.14124 -0.00031 0.00000 0.00456 0.00453 -3.13741 D110 0.02277 -0.00024 0.00000 0.01787 0.01779 0.04056 Item Value Threshold Converged? Maximum Force 0.051052 0.000450 NO RMS Force 0.005592 0.000300 NO Maximum Displacement 1.062844 0.001800 NO RMS Displacement 0.216569 0.001200 NO Predicted change in Energy= 1.341059D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088650 -0.026926 0.072821 2 6 0 -0.101965 -0.014521 1.538521 3 6 0 0.923954 -0.032078 2.400919 4 6 0 2.360005 -0.019308 2.107466 5 6 0 2.466751 -1.333228 0.512703 6 6 0 1.466883 -1.290462 -0.331340 7 6 0 1.326020 -1.904739 -1.667984 8 8 0 0.413063 -1.698430 -2.445000 9 8 0 2.339702 -2.761102 -1.945242 10 6 0 2.276714 -3.394664 -3.232867 11 1 0 3.166160 -4.022777 -3.290009 12 1 0 1.370598 -4.000484 -3.319901 13 1 0 2.282368 -2.645815 -4.028974 14 6 0 3.786496 -1.994651 0.436444 15 8 0 4.806931 -1.484060 0.019716 16 8 0 3.753771 -3.186112 1.069520 17 6 0 5.007414 -3.888534 1.118350 18 1 0 4.805079 -4.801987 1.678291 19 1 0 5.350888 -4.123918 0.107678 20 1 0 5.768591 -3.287182 1.622429 21 1 0 2.917895 -0.626305 2.822910 22 6 0 3.021665 1.253313 1.655867 23 6 0 2.615203 2.441912 2.294839 24 6 0 3.207530 3.663236 1.975161 25 6 0 4.192707 3.722832 0.987607 26 6 0 4.568105 2.554795 0.322692 27 6 0 3.984487 1.327919 0.643571 28 1 0 4.294364 0.429998 0.119447 29 1 0 5.312430 2.595004 -0.468322 30 1 0 4.646373 4.674338 0.723122 31 1 0 2.879146 4.568513 2.479570 32 1 0 1.780528 2.417720 2.993133 33 1 0 0.667017 -0.134180 3.456650 34 1 0 -1.097686 -0.099017 1.977279 35 1 0 -0.848306 -0.700865 -0.319919 36 6 0 0.147564 1.203726 -0.737764 37 6 0 0.807893 2.313855 -0.186616 38 6 0 1.037544 3.458625 -0.948631 39 6 0 0.622204 3.510711 -2.279180 40 6 0 -0.010588 2.399932 -2.845814 41 6 0 -0.236990 1.252993 -2.089777 42 1 0 -0.681434 0.375992 -2.546895 43 1 0 -0.318171 2.421032 -3.888272 44 1 0 0.802905 4.401400 -2.875415 45 1 0 1.553128 4.302969 -0.498229 46 1 0 1.167385 2.278295 0.835678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465813 0.000000 3 C 2.538786 1.340354 0.000000 4 C 3.183670 2.526860 1.465784 0.000000 5 C 2.903445 3.064244 2.763797 2.069070 0.000000 6 C 2.044395 2.754213 3.056721 2.891587 1.309188 7 C 2.925385 3.986696 4.497165 4.344883 2.526517 8 O 3.063505 4.355370 5.149823 5.228287 3.619256 9 O 4.176744 5.063798 5.323629 4.893086 2.845427 10 C 5.278653 6.312656 6.698992 6.318158 4.279594 11 H 6.153798 7.075412 7.303412 6.768337 4.709932 12 H 5.424862 6.454503 6.976784 6.803308 4.796317 13 H 5.413411 6.603465 7.072512 6.675362 4.731142 14 C 4.361298 4.500624 3.988108 2.954517 1.478182 15 O 5.108108 5.344490 4.780783 3.534352 2.396295 16 O 5.073269 5.014544 4.441668 3.612279 2.323713 17 C 6.478813 6.425751 5.761240 4.791454 3.653952 18 H 7.023341 6.856999 6.191716 5.388561 4.342655 19 H 6.809929 6.976250 6.449795 5.458237 4.033639 20 H 6.880249 6.721665 5.888315 4.746864 3.993942 21 H 4.118441 3.338187 2.122966 1.091579 2.457708 22 C 3.717405 3.373164 2.570549 1.503762 2.881830 23 C 4.282913 3.740198 2.998700 2.481499 4.177288 24 C 5.301038 4.966821 4.364784 3.781129 5.258536 25 C 5.764333 5.719748 5.175089 4.314683 5.363600 26 C 5.330393 5.467100 4.928568 3.832380 4.423632 27 C 4.330336 4.393424 3.782159 2.568453 3.066326 28 H 4.407013 4.641021 4.096132 2.809954 2.569784 29 H 6.028185 6.336617 5.864540 4.710215 4.948870 30 H 6.704119 6.722870 6.230711 5.401314 6.394206 31 H 5.976480 5.547683 4.999440 4.632070 6.234516 32 H 4.242445 3.402274 2.661944 2.656936 4.548962 33 H 3.468838 2.069993 1.091333 2.167879 3.652887 34 H 2.156458 1.091379 2.066635 3.461059 4.046414 35 H 1.088814 2.117048 3.315289 4.080439 3.476024 36 C 1.492431 2.593813 3.461406 3.806054 3.657654 37 C 2.519991 3.037314 3.494598 3.621536 4.067195 38 C 3.802729 4.421216 4.839153 4.815045 5.209606 39 C 4.307214 5.246572 5.877562 5.892678 5.887335 40 C 3.796599 5.006030 5.858008 6.000619 5.599404 41 C 2.517345 3.845695 4.813061 5.097057 4.557594 42 H 2.715998 4.144745 5.217725 5.574020 4.711013 43 H 4.662128 5.952206 6.864005 7.005482 6.420191 44 H 5.394167 6.308881 6.892756 6.840785 6.865398 45 H 4.665782 5.052564 5.252957 5.111045 5.798570 46 H 2.733792 2.713345 2.801261 2.884228 3.851723 6 7 8 9 10 6 C 0.000000 7 C 1.477767 0.000000 8 O 2.396775 1.216474 0.000000 9 O 2.351441 1.355648 2.256318 0.000000 10 C 3.674554 2.360626 2.640292 1.436436 0.000000 11 H 4.371133 3.240858 3.700834 2.020706 1.090369 12 H 4.035466 2.668888 2.642305 2.089239 1.093453 13 H 4.021752 2.652935 2.626940 2.087706 1.092974 14 C 2.542829 3.238926 4.446405 2.890171 4.207531 15 O 3.364021 3.891278 5.042505 3.402810 4.542213 16 O 3.284167 3.876831 5.072019 3.356935 4.553650 17 C 4.624602 5.025113 6.213058 4.215849 5.160787 18 H 5.245281 5.629871 6.776680 4.834592 5.700233 19 H 4.827702 4.927199 6.064757 3.890885 4.597999 20 H 5.129210 5.698632 6.910123 4.976175 5.981527 21 H 3.534945 4.933213 5.930811 5.256133 6.689347 22 C 3.582894 4.888403 5.686361 5.435860 6.786631 23 C 4.705962 6.021573 6.667678 6.717555 8.045852 24 C 5.734887 6.914835 7.489616 7.575936 8.820654 25 C 5.856864 6.851249 7.447052 7.353681 8.493655 26 C 4.983106 5.861856 6.558538 6.194196 7.299900 27 C 3.760945 4.781299 5.608309 5.111493 6.343978 28 H 3.340336 4.178155 5.115770 4.273964 5.471468 29 H 5.468441 6.130118 6.807690 6.301292 7.261846 30 H 6.841044 7.747670 8.280705 8.229621 9.293757 31 H 6.650059 7.843303 8.343113 8.578649 9.818709 32 H 4.990101 6.373088 6.956001 7.177773 8.531887 33 H 4.040501 5.461780 6.110716 6.235305 7.613903 34 H 3.650517 4.735285 4.939335 5.855638 7.028050 35 H 2.389112 2.827417 2.664987 4.129122 5.050502 36 C 2.850747 3.452046 3.377521 4.688638 5.648363 37 C 3.666922 4.501050 4.621106 5.585195 6.635079 38 C 4.808244 5.419074 5.405952 6.432251 7.329451 39 C 5.249650 5.495090 5.215974 6.511294 7.164574 40 C 4.703670 4.658755 4.139650 5.742052 6.241706 41 C 3.530503 3.548547 3.042968 4.772127 5.406116 42 H 3.507281 3.162925 2.347666 4.396659 4.841389 43 H 5.441817 5.132772 4.425800 6.139558 6.401977 44 H 6.269807 6.441967 6.127411 7.384335 7.942198 45 H 5.596585 6.321040 6.411432 7.253527 8.200938 46 H 3.766651 4.877629 5.210201 5.873957 7.068673 11 12 13 14 15 11 H 0.000000 12 H 1.795949 0.000000 13 H 1.795322 1.780234 0.000000 14 C 4.287722 4.895922 4.756718 0.000000 15 O 4.482353 5.412376 4.910701 1.214765 0.000000 16 O 4.477810 5.060606 5.334003 1.349606 2.260137 17 C 4.779316 5.739080 5.955264 2.354237 2.651168 18 H 5.289350 6.117188 6.601971 3.234320 3.709382 19 H 4.040735 5.254164 5.358404 2.662553 2.696753 20 H 5.607655 6.654155 6.671092 2.646866 2.597062 21 H 6.997530 7.177279 7.171515 2.884798 3.487420 22 C 7.233234 7.422039 6.933049 3.552637 3.654774 23 C 8.560741 8.635903 8.123199 4.950622 5.039158 24 C 9.316572 9.494452 8.758407 5.891905 5.733804 25 C 8.907651 9.282701 8.329174 5.758333 5.331585 26 C 7.634232 8.152559 7.155972 4.617501 4.057238 27 C 6.691237 7.136764 6.365567 3.334903 2.995469 28 H 5.720528 6.325085 5.542396 2.497467 1.984008 29 H 7.507557 8.195731 7.023226 4.920571 4.139139 30 H 9.692061 10.115793 9.041879 6.730303 6.200518 31 H 10.352810 10.456447 9.734671 6.933453 6.811819 32 H 9.103727 9.011980 8.671863 5.479926 5.764045 33 H 8.178283 7.833580 8.059295 4.723785 5.547394 34 H 7.830746 7.026662 7.347517 5.461028 6.372981 35 H 5.997706 4.981056 5.228866 4.871073 5.719305 36 C 6.553030 5.936922 5.496218 4.984998 5.432096 37 C 7.439448 7.071421 6.444852 5.274800 5.518971 38 C 8.123080 7.834038 6.949985 6.262060 6.290954 39 C 8.015418 7.619792 6.612165 6.906256 6.909746 40 C 7.179152 6.564888 5.667192 6.671089 6.819468 41 C 6.391850 5.629971 5.030741 5.754774 6.114128 42 H 5.891127 4.895091 4.484641 5.872194 6.337936 43 H 7.349909 6.664147 5.696976 7.419550 7.535834 44 H 8.759202 8.432763 7.292650 7.796134 7.684572 45 H 8.928267 8.771686 7.828381 6.746967 6.659219 46 H 7.792298 7.532144 7.011055 5.027644 5.297868 16 17 18 19 20 16 O 0.000000 17 C 1.437847 0.000000 18 H 2.021609 1.090352 0.000000 19 H 2.086961 1.093087 1.795693 0.000000 20 H 2.091752 1.093211 1.796138 1.780190 0.000000 21 H 3.213359 4.232464 4.723127 5.052251 4.080182 22 C 4.537430 5.538115 6.312505 6.061087 5.306865 23 C 5.871320 6.868868 7.592744 7.441624 6.574079 24 C 6.930522 7.810438 8.619762 8.289828 7.415643 25 C 6.923357 7.655961 8.574647 7.980422 7.212954 26 C 5.846273 6.507116 7.484386 6.727866 6.104030 27 C 4.539949 5.336964 6.270547 5.645950 5.043842 28 H 3.777715 4.489540 5.483109 4.674883 4.271970 29 H 6.181883 6.681829 7.718862 6.743676 6.259348 30 H 7.918548 8.579588 9.525663 8.847848 8.090360 31 H 7.930158 8.826330 9.599871 9.343111 8.414008 32 H 6.244750 7.327786 7.937310 7.991643 7.094321 33 H 4.953860 6.196924 6.486489 7.005161 6.271511 34 H 5.821581 7.236742 7.553141 7.828112 7.578659 35 H 5.411663 6.820507 7.264489 7.094374 7.365126 36 C 5.961684 7.279726 7.974857 7.494874 7.571969 37 C 6.364410 7.603194 8.372012 7.884817 7.697584 38 C 7.456766 8.603083 9.451600 8.787246 8.631284 39 C 8.115906 9.247817 10.112317 9.292206 9.376524 40 C 7.791285 8.968821 9.773730 8.945901 9.257828 41 C 6.753739 8.014435 8.734047 8.060048 8.394086 42 H 6.740778 7.998950 8.646704 7.980280 8.509109 43 H 8.520592 9.656022 10.459748 9.536363 10.000011 44 H 9.046572 10.116871 11.020706 10.112568 10.198183 45 H 7.961595 9.035826 9.910229 9.262965 8.937433 46 H 6.050109 7.270180 8.004574 7.682449 7.263926 21 22 23 24 25 21 H 0.000000 22 C 2.214886 0.000000 23 C 3.128008 1.409350 0.000000 24 C 4.382092 2.438079 1.394517 0.000000 25 C 4.889629 2.813616 2.416223 1.396205 0.000000 26 C 4.369632 2.421299 2.777758 2.410490 1.395474 27 C 3.115466 1.399048 2.417149 2.798303 2.428440 28 H 3.212344 2.158285 3.405835 3.883132 3.406874 29 H 5.190649 3.399988 3.864393 3.397401 2.155343 30 H 5.957647 3.900397 3.402891 2.158749 1.086797 31 H 5.206296 3.418969 2.150865 1.087102 2.160225 32 H 3.254024 2.164382 1.088523 2.150329 3.397655 33 H 2.389616 3.272968 3.432416 4.803060 5.779550 34 H 4.137392 4.347545 4.510289 5.717468 6.601078 35 H 4.905833 4.764369 5.358162 6.384558 6.833047 36 C 4.868485 3.740639 4.101101 4.772060 5.068134 37 C 4.706793 3.069247 3.072521 3.500339 3.849803 38 C 5.869148 3.947600 3.747374 3.646816 3.711318 39 C 6.958191 5.132042 5.102551 4.980622 4.844109 40 C 7.061767 5.547470 5.772596 5.932456 5.840623 41 C 6.133478 4.964743 5.364083 5.847881 5.932336 42 H 6.541756 5.669730 6.211137 6.810214 6.888490 43 H 8.049743 6.576895 6.843683 6.953668 6.768819 44 H 7.888087 5.946921 5.818552 5.463992 5.184029 45 H 6.098385 4.012123 3.520336 3.043676 3.084096 46 H 3.930659 2.271927 2.062062 2.716372 3.355942 26 27 28 29 30 26 C 0.000000 27 C 1.395994 0.000000 28 H 2.151977 1.084892 0.000000 29 H 1.086894 2.145983 2.463571 0.000000 30 H 2.158456 3.412175 4.301482 2.487328 0.000000 31 H 3.399966 3.885115 4.969942 4.301823 2.493872 32 H 3.862724 3.400815 4.304472 4.948478 4.296317 33 H 5.680737 4.588764 4.961135 6.665862 6.813904 34 H 6.471597 5.444576 5.727617 7.370773 7.573112 35 H 6.352148 5.329181 5.283839 6.988523 7.757076 36 C 4.742482 4.079889 4.304581 5.355754 5.866738 37 C 3.802190 3.428124 3.974680 4.522086 4.597111 38 C 3.859797 3.969822 4.573866 4.387618 4.158889 39 C 4.822204 4.961049 5.359941 5.110377 5.153812 40 C 5.570264 5.411621 5.586235 5.833099 6.292655 41 C 5.532055 5.029680 5.107951 5.935165 6.592817 42 H 6.367054 5.732021 5.645429 6.720929 7.586456 43 H 6.451807 6.343924 6.426626 6.590145 7.140661 44 H 5.273952 5.652612 6.077131 5.421530 5.272211 45 H 3.580518 4.008259 4.784956 4.129212 3.346308 46 H 3.450291 2.979293 3.702322 4.356848 4.225760 31 32 33 34 35 31 H 0.000000 32 H 2.469133 0.000000 33 H 5.288054 2.822578 0.000000 34 H 6.152505 3.956013 2.303031 0.000000 35 H 7.035437 5.254774 4.108504 2.387787 0.000000 36 C 5.397645 4.249700 4.433163 3.258718 2.189479 37 C 4.059817 3.326802 4.391595 3.759737 3.442281 38 C 4.046716 4.144033 5.696669 5.077103 4.610105 39 C 5.372005 5.507597 6.796100 5.839999 4.872214 40 C 6.435295 6.107513 6.826560 5.539743 4.086179 41 C 6.448403 5.591327 5.788292 4.371461 2.706227 42 H 7.451195 6.397016 6.174232 4.568046 2.479292 43 H 7.442038 7.194324 7.838851 6.431406 4.770789 44 H 5.745831 6.271411 7.790058 6.885829 5.940553 45 H 3.270493 3.974353 6.009538 5.703721 5.553110 46 H 3.298121 2.247220 3.597207 3.476407 3.778069 36 37 38 39 40 36 C 0.000000 37 C 1.404346 0.000000 38 C 2.433331 1.394240 0.000000 39 C 2.814858 2.417802 1.394841 0.000000 40 C 2.428950 2.783641 2.412202 1.398331 0.000000 41 C 1.406501 2.416450 2.791319 2.423092 1.392235 42 H 2.155303 3.397694 3.874527 3.405525 2.153072 43 H 3.409464 3.870629 3.399420 2.158908 1.087093 44 H 3.901813 3.404043 2.157864 1.086958 2.160676 45 H 3.411495 2.146870 1.087017 2.160111 3.402634 46 H 2.161124 1.084243 2.143314 3.393878 3.867273 41 42 43 44 45 41 C 0.000000 42 H 1.084259 0.000000 43 H 2.146041 2.472538 0.000000 44 H 3.407503 4.302917 2.490893 0.000000 45 H 3.878131 4.960993 4.305328 2.494702 0.000000 46 H 3.403204 4.298684 4.954085 4.290995 2.455079 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.395269 1.380108 1.739786 2 6 0 0.551167 0.302245 2.720865 3 6 0 0.378566 -1.018527 2.571474 4 6 0 0.028959 -1.759014 1.355754 5 6 0 -1.420735 -0.535248 0.530020 6 6 0 -1.228027 0.752392 0.667203 7 6 0 -1.918220 1.889428 0.023325 8 8 0 -1.580986 3.055375 0.104868 9 8 0 -3.009298 1.493502 -0.677082 10 6 0 -3.731547 2.544014 -1.338994 11 1 0 -4.551692 2.048077 -1.858912 12 1 0 -4.115650 3.264556 -0.611723 13 1 0 -3.084556 3.065175 -2.049196 14 6 0 -2.374969 -1.300824 -0.299651 15 8 0 -2.157997 -1.716152 -1.420400 16 8 0 -3.459714 -1.644915 0.425860 17 6 0 -4.426249 -2.455561 -0.264116 18 1 0 -5.209525 -2.656520 0.467296 19 1 0 -4.830986 -1.915423 -1.123929 20 1 0 -3.972721 -3.388063 -0.610327 21 1 0 -0.619471 -2.608146 1.579497 22 6 0 1.063507 -1.975381 0.286084 23 6 0 2.369756 -2.280663 0.718267 24 6 0 3.383443 -2.544119 -0.202444 25 6 0 3.117276 -2.474139 -1.571256 26 6 0 1.835657 -2.130723 -2.003533 27 6 0 0.814687 -1.873480 -1.086884 28 1 0 -0.176745 -1.614056 -1.442909 29 1 0 1.625587 -2.044182 -3.066416 30 1 0 3.907348 -2.662762 -2.293291 31 1 0 4.384402 -2.777245 0.151850 32 1 0 2.607422 -2.239716 1.779738 33 1 0 0.440880 -1.620510 3.479628 34 1 0 0.742967 0.647942 3.738123 35 1 0 -0.118171 2.235404 2.176093 36 6 0 1.453598 1.716721 0.742800 37 6 0 2.427512 0.772545 0.379194 38 6 0 3.408910 1.084981 -0.560565 39 6 0 3.428043 2.342744 -1.163265 40 6 0 2.445613 3.280100 -0.829316 41 6 0 1.460787 2.970115 0.104679 42 1 0 0.671363 3.680652 0.322777 43 1 0 2.437386 4.255359 -1.309497 44 1 0 4.190830 2.586969 -1.898104 45 1 0 4.149546 0.334847 -0.825826 46 1 0 2.407742 -0.221111 0.812601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2628997 0.1953680 0.1446816 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2329.5704017454 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.16D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999592 -0.016669 -0.004037 0.022822 Ang= -3.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.13556573 A.U. after 15 cycles NFock= 15 Conv=0.68D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.048244632 -0.043044166 -0.015882951 2 6 -0.010755352 0.003379922 0.002201558 3 6 -0.000191637 0.004183590 0.011710047 4 6 0.003968555 -0.044134579 -0.050208175 5 6 -0.002623874 0.035973854 0.028033965 6 6 -0.035144723 0.035850651 0.009022692 7 6 -0.002184605 -0.003970874 0.001667701 8 8 0.000313658 -0.001754412 0.001047157 9 8 0.000934832 0.000374602 0.000789681 10 6 0.000240225 0.000215535 0.000039134 11 1 -0.000026708 -0.000051725 -0.000122177 12 1 -0.000039169 0.000061719 0.000087627 13 1 0.000025600 -0.000041327 -0.000123534 14 6 -0.001134643 -0.001057407 0.014976248 15 8 0.001359400 -0.006815903 -0.005939472 16 8 -0.000074621 -0.001508842 -0.003726129 17 6 0.000091775 -0.000302245 0.000180826 18 1 0.000134089 -0.000108399 -0.000203149 19 1 0.000251973 -0.000274767 0.000076876 20 1 -0.000109514 0.000176660 -0.000002103 21 1 0.003540273 0.005412414 0.002068928 22 6 0.000436813 0.002580937 0.006660711 23 6 0.006467616 0.000213820 0.003855528 24 6 -0.000140849 -0.000188572 0.000855645 25 6 0.000633939 -0.000392724 -0.000226706 26 6 -0.000452564 0.001003913 -0.000334688 27 6 0.004133631 0.000864866 0.004819132 28 1 -0.000395233 0.004516040 0.000558138 29 1 0.000058620 0.000123420 0.000072150 30 1 0.000338900 0.000035207 0.000343724 31 1 0.000122066 0.000047655 0.000002913 32 1 0.003933195 -0.000639985 0.002678967 33 1 0.000067770 -0.001570886 -0.000341412 34 1 0.000269290 -0.001250773 0.000225477 35 1 -0.005237794 0.007368339 -0.002763842 36 6 0.005240620 -0.000021552 -0.000887554 37 6 -0.007162536 0.001675105 -0.001838059 38 6 -0.000892014 -0.000487980 -0.000239373 39 6 -0.000235858 -0.000857201 -0.001038591 40 6 0.000902504 0.001121132 -0.000776022 41 6 -0.002351028 0.000083788 0.001986202 42 1 -0.001378748 0.000987449 0.000488262 43 1 -0.000175268 0.000247452 -0.000018853 44 1 -0.000279827 0.000102026 -0.000169352 45 1 -0.000610880 -0.000357401 -0.000305190 46 1 -0.010112533 0.002231625 -0.009301961 ------------------------------------------------------------------- Cartesian Forces: Max 0.050208175 RMS 0.010384937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044442174 RMS 0.007892399 Search for a saddle point. Step number 7 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02537 -0.01459 0.00955 0.01036 0.01073 Eigenvalues --- 0.01182 0.01206 0.01277 0.01448 0.01531 Eigenvalues --- 0.01576 0.01636 0.01724 0.01931 0.02007 Eigenvalues --- 0.02027 0.02076 0.02080 0.02107 0.02112 Eigenvalues --- 0.02127 0.02134 0.02139 0.02147 0.02149 Eigenvalues --- 0.02150 0.02151 0.02155 0.02156 0.02164 Eigenvalues --- 0.02206 0.02294 0.02361 0.02477 0.03022 Eigenvalues --- 0.04736 0.05199 0.05474 0.05704 0.07513 Eigenvalues --- 0.07816 0.08870 0.09758 0.10163 0.10172 Eigenvalues --- 0.10637 0.10642 0.14551 0.15824 0.15897 Eigenvalues --- 0.15944 0.15974 0.15992 0.15993 0.15995 Eigenvalues --- 0.15996 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.17045 0.20105 0.21983 0.21995 Eigenvalues --- 0.21999 0.22006 0.22728 0.23198 0.23382 Eigenvalues --- 0.23749 0.23997 0.24701 0.24852 0.24967 Eigenvalues --- 0.25000 0.25000 0.25000 0.25010 0.30036 Eigenvalues --- 0.31307 0.31938 0.33248 0.34232 0.34423 Eigenvalues --- 0.34443 0.34444 0.34452 0.34455 0.34753 Eigenvalues --- 0.34756 0.34777 0.34778 0.34864 0.34921 Eigenvalues --- 0.35072 0.35149 0.35152 0.35175 0.35181 Eigenvalues --- 0.35182 0.35188 0.35210 0.35369 0.35428 Eigenvalues --- 0.37051 0.39793 0.40038 0.41162 0.41560 Eigenvalues --- 0.41805 0.42003 0.42622 0.45282 0.45299 Eigenvalues --- 0.45870 0.46242 0.46399 0.46444 0.46461 Eigenvalues --- 0.46785 0.54131 0.54877 0.55169 0.64116 Eigenvalues --- 0.96749 0.97830 Eigenvectors required to have negative eigenvalues: R9 R2 D40 D39 D14 1 0.59448 0.54067 -0.17955 -0.17792 -0.13766 D13 D25 D5 D28 D6 1 -0.13332 -0.13329 0.13311 -0.12441 0.12110 RFO step: Lambda0=5.776584921D-02 Lambda=-4.10024303D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.786 Iteration 1 RMS(Cart)= 0.17750394 RMS(Int)= 0.01105836 Iteration 2 RMS(Cart)= 0.02899068 RMS(Int)= 0.00083511 Iteration 3 RMS(Cart)= 0.00057960 RMS(Int)= 0.00079917 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00079917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76999 0.01593 0.00000 -0.00214 -0.00216 2.76782 R2 3.86335 -0.04444 0.00000 0.15458 0.15455 4.01790 R3 2.05756 0.00009 0.00000 -0.00039 -0.00039 2.05717 R4 2.82029 0.00777 0.00000 -0.00345 -0.00345 2.81684 R5 2.53290 0.02040 0.00000 0.01281 0.01276 2.54566 R6 2.06241 -0.00006 0.00000 0.00061 0.00061 2.06302 R7 2.76993 0.01462 0.00000 -0.01065 -0.01069 2.75923 R8 2.06232 -0.00020 0.00000 0.00036 0.00036 2.06268 R9 3.90998 -0.04169 0.00000 0.21872 0.21879 4.12877 R10 2.06279 0.00016 0.00000 -0.00278 -0.00278 2.06001 R11 2.84170 0.00778 0.00000 -0.01282 -0.01282 2.82887 R12 2.47401 0.00551 0.00000 -0.01259 -0.01254 2.46146 R13 2.79336 0.00461 0.00000 -0.00778 -0.00778 2.78558 R14 2.79258 -0.00084 0.00000 -0.00253 -0.00253 2.79004 R15 2.29880 -0.00120 0.00000 0.00026 0.00026 2.29906 R16 2.56180 0.00036 0.00000 0.00027 0.00027 2.56208 R17 2.71447 0.00002 0.00000 0.00016 0.00016 2.71463 R18 2.06050 0.00001 0.00000 0.00005 0.00005 2.06054 R19 2.06633 -0.00001 0.00000 -0.00002 -0.00002 2.06630 R20 2.06542 0.00006 0.00000 0.00012 0.00012 2.06554 R21 2.29557 0.00031 0.00000 0.00108 0.00108 2.29666 R22 2.55038 0.00005 0.00000 0.00140 0.00140 2.55178 R23 2.71714 0.00057 0.00000 -0.00018 -0.00018 2.71695 R24 2.06047 -0.00004 0.00000 0.00005 0.00005 2.06052 R25 2.06564 0.00007 0.00000 0.00005 0.00005 2.06569 R26 2.06587 0.00002 0.00000 0.00005 0.00005 2.06592 R27 2.66328 0.00103 0.00000 -0.00362 -0.00351 2.65977 R28 2.64382 0.00078 0.00000 0.00494 0.00498 2.64880 R29 2.63526 -0.00038 0.00000 0.00055 0.00062 2.63587 R30 2.05701 -0.00128 0.00000 -0.00599 -0.00599 2.05102 R31 2.63845 -0.00124 0.00000 -0.00151 -0.00156 2.63689 R32 2.05432 0.00000 0.00000 -0.00009 -0.00009 2.05423 R33 2.63706 -0.00169 0.00000 0.00150 0.00139 2.63845 R34 2.05375 0.00009 0.00000 -0.00005 -0.00005 2.05370 R35 2.63805 0.00101 0.00000 -0.00270 -0.00277 2.63528 R36 2.05393 -0.00001 0.00000 0.00005 0.00005 2.05399 R37 2.05015 -0.00412 0.00000 0.00063 0.00063 2.05078 R38 2.65383 -0.00835 0.00000 -0.00051 -0.00048 2.65335 R39 2.65790 0.00177 0.00000 0.00165 0.00168 2.65958 R40 2.63473 0.00078 0.00000 0.00007 0.00007 2.63480 R41 2.04892 -0.01220 0.00000 -0.00258 -0.00258 2.04634 R42 2.63587 -0.00122 0.00000 -0.00107 -0.00110 2.63477 R43 2.05416 -0.00069 0.00000 0.00038 0.00038 2.05454 R44 2.64246 -0.00398 0.00000 -0.00016 -0.00019 2.64227 R45 2.05405 0.00013 0.00000 -0.00013 -0.00013 2.05392 R46 2.63094 0.00020 0.00000 -0.00042 -0.00043 2.63052 R47 2.05431 0.00007 0.00000 -0.00011 -0.00011 2.05420 R48 2.04895 -0.00044 0.00000 -0.00156 -0.00156 2.04739 A1 1.78219 -0.02210 0.00000 -0.02385 -0.02382 1.75837 A2 1.93861 -0.00049 0.00000 0.00817 0.00786 1.94647 A3 2.13832 0.02069 0.00000 0.02012 0.01951 2.15783 A4 1.64787 0.00332 0.00000 -0.01625 -0.01634 1.63153 A5 1.85651 0.01717 0.00000 -0.00985 -0.00935 1.84716 A6 2.00966 -0.02118 0.00000 0.00316 0.00268 2.01235 A7 2.26049 0.00639 0.00000 0.01809 0.01718 2.27766 A8 1.99284 -0.00301 0.00000 -0.00892 -0.00875 1.98409 A9 2.02488 -0.00425 0.00000 -0.01258 -0.01237 2.01251 A10 2.24076 0.00754 0.00000 0.01336 0.01226 2.25302 A11 2.03023 -0.00449 0.00000 -0.00996 -0.00983 2.02041 A12 2.00992 -0.00359 0.00000 -0.00627 -0.00617 2.00375 A13 1.77146 -0.02167 0.00000 -0.03247 -0.03206 1.73940 A14 1.94406 0.00407 0.00000 0.01802 0.01692 1.96098 A15 2.09275 0.00888 0.00000 0.03191 0.03077 2.12352 A16 1.69681 -0.00060 0.00000 -0.03945 -0.03956 1.65726 A17 1.85798 0.02716 0.00000 -0.00752 -0.00688 1.85110 A18 2.02924 -0.01768 0.00000 0.00186 0.00063 2.02986 A19 2.02280 0.01333 0.00000 -0.01093 -0.01116 2.01164 A20 1.94978 -0.00011 0.00000 -0.00253 -0.00344 1.94633 A21 2.29592 -0.01148 0.00000 0.02380 0.02312 2.31904 A22 2.06444 0.01665 0.00000 -0.01295 -0.01313 2.05131 A23 1.94249 -0.00374 0.00000 0.00457 0.00391 1.94640 A24 2.26837 -0.01193 0.00000 0.01513 0.01454 2.28291 A25 2.18804 0.00180 0.00000 0.00642 0.00292 2.19095 A26 1.95659 -0.00233 0.00000 -0.00443 -0.00790 1.94869 A27 2.13848 0.00053 0.00000 -0.00017 -0.00365 2.13483 A28 2.01436 -0.00012 0.00000 -0.00049 -0.00049 2.01387 A29 1.83930 0.00022 0.00000 -0.00013 -0.00013 1.83917 A30 1.93056 -0.00024 0.00000 -0.00008 -0.00008 1.93049 A31 1.92891 0.00017 0.00000 0.00058 0.00058 1.92949 A32 1.93119 -0.00002 0.00000 0.00024 0.00024 1.93143 A33 1.93082 -0.00011 0.00000 -0.00036 -0.00036 1.93046 A34 1.90277 -0.00002 0.00000 -0.00025 -0.00025 1.90253 A35 2.18905 0.00712 0.00000 0.01287 0.00725 2.19630 A36 1.92749 -0.00160 0.00000 0.00648 0.00087 1.92836 A37 2.15599 -0.00435 0.00000 0.00748 0.00187 2.15785 A38 2.01094 0.00047 0.00000 -0.00082 -0.00082 2.01011 A39 1.83891 0.00023 0.00000 -0.00016 -0.00016 1.83875 A40 1.92598 0.00054 0.00000 0.00120 0.00120 1.92719 A41 1.93265 -0.00042 0.00000 -0.00015 -0.00015 1.93250 A42 1.93128 -0.00036 0.00000 -0.00048 -0.00048 1.93081 A43 1.93184 0.00007 0.00000 0.00003 0.00003 1.93187 A44 1.90287 -0.00006 0.00000 -0.00042 -0.00042 1.90244 A45 2.03832 -0.00619 0.00000 0.02632 0.02569 2.06402 A46 2.17151 0.01102 0.00000 -0.02152 -0.02209 2.14942 A47 2.07322 -0.00474 0.00000 -0.00397 -0.00415 2.06908 A48 2.10853 0.00318 0.00000 0.00227 0.00199 2.11052 A49 2.08662 -0.00152 0.00000 -0.00057 -0.00130 2.08532 A50 2.08544 -0.00149 0.00000 0.00256 0.00183 2.08727 A51 2.09352 0.00001 0.00000 0.00149 0.00159 2.09510 A52 2.08823 0.00008 0.00000 -0.00027 -0.00039 2.08784 A53 2.10109 -0.00007 0.00000 -0.00078 -0.00090 2.10019 A54 2.08416 -0.00110 0.00000 -0.00070 -0.00076 2.08340 A55 2.09908 0.00049 0.00000 0.00073 0.00072 2.09979 A56 2.09968 0.00063 0.00000 0.00028 0.00027 2.09995 A57 2.11021 0.00076 0.00000 -0.00192 -0.00197 2.10823 A58 2.09443 -0.00050 0.00000 0.00083 0.00085 2.09528 A59 2.07841 -0.00024 0.00000 0.00113 0.00116 2.07957 A60 2.09543 0.00200 0.00000 0.00447 0.00442 2.09985 A61 2.09670 0.00095 0.00000 -0.00339 -0.00360 2.09310 A62 2.09086 -0.00294 0.00000 -0.00046 -0.00068 2.09018 A63 2.10959 0.02415 0.00000 -0.00191 -0.00222 2.10737 A64 2.10331 -0.01834 0.00000 0.00857 0.00827 2.11158 A65 2.06931 -0.00557 0.00000 -0.00493 -0.00509 2.06423 A66 2.10831 0.00323 0.00000 0.00407 0.00410 2.11242 A67 2.09441 -0.00231 0.00000 -0.00370 -0.00377 2.09063 A68 2.08017 -0.00086 0.00000 0.00000 -0.00008 2.08010 A69 2.09782 0.00150 0.00000 -0.00035 -0.00034 2.09748 A70 2.08224 -0.00063 0.00000 0.00141 0.00140 2.08364 A71 2.10305 -0.00086 0.00000 -0.00102 -0.00103 2.10203 A72 2.08476 -0.00235 0.00000 -0.00148 -0.00151 2.08325 A73 2.09942 0.00140 0.00000 0.00069 0.00070 2.10013 A74 2.09888 0.00098 0.00000 0.00085 0.00087 2.09975 A75 2.10359 -0.00126 0.00000 0.00087 0.00086 2.10445 A76 2.09579 0.00047 0.00000 -0.00053 -0.00053 2.09526 A77 2.08371 0.00080 0.00000 -0.00030 -0.00029 2.08342 A78 2.10180 0.00458 0.00000 0.00242 0.00247 2.10426 A79 2.08174 -0.00215 0.00000 0.00031 0.00027 2.08201 A80 2.09908 -0.00242 0.00000 -0.00251 -0.00254 2.09654 D1 0.65801 -0.00433 0.00000 0.05689 0.05722 0.71523 D2 -2.37083 0.00593 0.00000 0.09651 0.09667 -2.27416 D3 2.39668 -0.01022 0.00000 0.03101 0.03109 2.42777 D4 -0.63216 0.00004 0.00000 0.07062 0.07053 -0.56163 D5 -1.41190 -0.02071 0.00000 0.07813 0.07852 -1.33339 D6 1.84244 -0.01045 0.00000 0.11775 0.11796 1.96040 D7 -0.54367 -0.00013 0.00000 -0.04287 -0.04268 -0.58635 D8 2.71912 -0.00654 0.00000 -0.09581 -0.09535 2.62377 D9 -2.51014 0.00332 0.00000 -0.04291 -0.04295 -2.55309 D10 0.75265 -0.00308 0.00000 -0.09585 -0.09562 0.65703 D11 1.71650 0.02058 0.00000 -0.03785 -0.03774 1.67875 D12 -1.30389 0.01418 0.00000 -0.09079 -0.09042 -1.39431 D13 0.38545 -0.00763 0.00000 -0.27282 -0.27301 0.11244 D14 -2.80410 -0.00212 0.00000 -0.23003 -0.23011 -3.03421 D15 -1.64831 -0.00591 0.00000 -0.24516 -0.24513 -1.89344 D16 1.44533 -0.00040 0.00000 -0.20237 -0.20224 1.24309 D17 2.83556 -0.01058 0.00000 -0.22189 -0.22189 2.61367 D18 -0.35399 -0.00507 0.00000 -0.17911 -0.17900 -0.53299 D19 0.04327 0.00249 0.00000 -0.00280 -0.00278 0.04050 D20 -3.02175 0.01177 0.00000 0.04588 0.04560 -2.97615 D21 3.07040 -0.00785 0.00000 -0.04278 -0.04250 3.02790 D22 0.00538 0.00143 0.00000 0.00590 0.00587 0.01125 D23 -0.73098 0.00212 0.00000 -0.03338 -0.03379 -0.76476 D24 -2.52092 0.01126 0.00000 0.01973 0.01989 -2.50103 D25 1.30707 0.02489 0.00000 -0.05061 -0.05130 1.25577 D26 2.33479 -0.00711 0.00000 -0.08173 -0.08192 2.25287 D27 0.54485 0.00203 0.00000 -0.02861 -0.02825 0.51660 D28 -1.91034 0.01566 0.00000 -0.09895 -0.09944 -2.00978 D29 0.64213 -0.00273 0.00000 0.00518 0.00479 0.64692 D30 -2.66129 0.00541 0.00000 0.06414 0.06306 -2.59823 D31 2.62539 -0.00357 0.00000 0.00570 0.00606 2.63145 D32 -0.67803 0.00457 0.00000 0.06466 0.06433 -0.61370 D33 -1.56044 -0.01445 0.00000 -0.01106 -0.01093 -1.57138 D34 1.41932 -0.00631 0.00000 0.04790 0.04733 1.46665 D35 0.70236 0.00668 0.00000 -0.12586 -0.12575 0.57662 D36 -2.42190 0.00048 0.00000 -0.18305 -0.18301 -2.60490 D37 2.69520 0.00458 0.00000 -0.15497 -0.15501 2.54020 D38 -0.42906 -0.00162 0.00000 -0.21217 -0.21227 -0.64132 D39 -1.72097 0.01219 0.00000 -0.20626 -0.20624 -1.92721 D40 1.43795 0.00600 0.00000 -0.26346 -0.26350 1.17445 D41 -0.05284 0.00096 0.00000 0.02485 0.02486 -0.02798 D42 2.94124 0.01005 0.00000 0.08782 0.08813 3.02937 D43 -2.99306 -0.01129 0.00000 -0.04437 -0.04490 -3.03797 D44 0.00101 -0.00221 0.00000 0.01860 0.01837 0.01938 D45 -1.33942 -0.01153 0.00000 -0.08174 -0.08224 -1.42166 D46 1.64971 -0.00376 0.00000 0.10918 0.10878 1.75849 D47 1.60727 0.00160 0.00000 -0.01566 -0.01526 1.59202 D48 -1.68678 0.00937 0.00000 0.17526 0.17576 -1.51102 D49 0.00223 0.00370 0.00000 0.00753 0.00792 0.01015 D50 -3.12613 0.00402 0.00000 -0.14522 -0.14476 3.01230 D51 -2.99999 -0.00634 0.00000 -0.05069 -0.05115 -3.05115 D52 0.15484 -0.00602 0.00000 -0.20344 -0.20383 -0.04900 D53 -3.13638 0.00006 0.00000 0.06253 0.06215 -3.07423 D54 0.01802 0.00036 0.00000 -0.08528 -0.08490 -0.06688 D55 3.12347 0.00008 0.00000 -0.00044 -0.00044 3.12303 D56 -1.07194 0.00006 0.00000 -0.00028 -0.00028 -1.07221 D57 1.03702 -0.00001 0.00000 -0.00025 -0.00025 1.03677 D58 -3.08746 -0.00413 0.00000 -0.09067 -0.09036 3.10536 D59 -0.09488 0.00465 0.00000 0.09650 0.09619 0.00131 D60 3.11742 0.00002 0.00000 -0.00033 -0.00033 3.11709 D61 -1.08052 0.00002 0.00000 -0.00036 -0.00036 -1.08088 D62 1.02800 0.00002 0.00000 -0.00019 -0.00019 1.02780 D63 3.10157 -0.00376 0.00000 -0.02041 -0.02113 3.08044 D64 -0.11783 -0.00130 0.00000 0.04343 0.04278 -0.07505 D65 -0.05634 0.00224 0.00000 0.03322 0.03324 -0.02310 D66 3.00745 0.00470 0.00000 0.09706 0.09715 3.10460 D67 -3.10985 0.00352 0.00000 0.02488 0.02411 -3.08574 D68 0.01018 0.00413 0.00000 0.05838 0.05774 0.06792 D69 0.04940 -0.00278 0.00000 -0.03365 -0.03358 0.01582 D70 -3.11376 -0.00217 0.00000 -0.00015 0.00005 -3.11371 D71 0.02800 -0.00041 0.00000 -0.01075 -0.01092 0.01709 D72 3.14126 0.00035 0.00000 0.00685 0.00684 -3.13509 D73 -3.03584 -0.00287 0.00000 -0.07440 -0.07476 -3.11060 D74 0.07743 -0.00211 0.00000 -0.05681 -0.05701 0.02042 D75 0.00759 -0.00069 0.00000 -0.01107 -0.01104 -0.00345 D76 3.12436 0.00034 0.00000 0.00301 0.00307 3.12744 D77 -3.10547 -0.00146 0.00000 -0.02880 -0.02892 -3.13439 D78 0.01131 -0.00043 0.00000 -0.01472 -0.01481 -0.00350 D79 -0.01423 0.00017 0.00000 0.01045 0.01053 -0.00371 D80 3.10948 0.00097 0.00000 0.01288 0.01283 3.12231 D81 -3.13100 -0.00086 0.00000 -0.00364 -0.00359 -3.13459 D82 -0.00729 -0.00006 0.00000 -0.00121 -0.00129 -0.00858 D83 -0.01480 0.00150 0.00000 0.01224 0.01214 -0.00266 D84 -3.13490 0.00084 0.00000 -0.02112 -0.02140 3.12688 D85 -3.13868 0.00072 0.00000 0.00983 0.00986 -3.12882 D86 0.02441 0.00006 0.00000 -0.02352 -0.02368 0.00073 D87 3.13228 0.00223 0.00000 0.02813 0.02796 -3.12294 D88 0.01676 -0.00063 0.00000 0.01118 0.01106 0.02782 D89 0.03773 -0.00280 0.00000 -0.01421 -0.01416 0.02357 D90 -3.07779 -0.00566 0.00000 -0.03115 -0.03106 -3.10885 D91 -3.13678 -0.00287 0.00000 -0.02523 -0.02531 3.12110 D92 -0.03121 -0.00276 0.00000 -0.01847 -0.01852 -0.04973 D93 -0.04205 0.00333 0.00000 0.01665 0.01662 -0.02543 D94 3.06352 0.00343 0.00000 0.02341 0.02340 3.08693 D95 -0.01005 0.00037 0.00000 0.00242 0.00240 -0.00765 D96 -3.13903 -0.00038 0.00000 -0.00143 -0.00144 -3.14047 D97 3.10568 0.00319 0.00000 0.01917 0.01914 3.12483 D98 -0.02330 0.00244 0.00000 0.01532 0.01531 -0.00799 D99 -0.01389 0.00131 0.00000 0.00701 0.00702 -0.00687 D100 -3.13866 -0.00024 0.00000 0.00265 0.00266 -3.13599 D101 3.11494 0.00207 0.00000 0.01092 0.01092 3.12586 D102 -0.00983 0.00052 0.00000 0.00657 0.00656 -0.00327 D103 0.00946 -0.00075 0.00000 -0.00455 -0.00454 0.00492 D104 -3.11729 -0.00168 0.00000 -0.00824 -0.00826 -3.12554 D105 3.13423 0.00080 0.00000 -0.00019 -0.00018 3.13405 D106 0.00748 -0.00012 0.00000 -0.00389 -0.00390 0.00358 D107 0.01892 -0.00155 0.00000 -0.00736 -0.00739 0.01154 D108 -3.08629 -0.00167 0.00000 -0.01425 -0.01429 -3.10058 D109 -3.13741 -0.00064 0.00000 -0.00369 -0.00370 -3.14111 D110 0.04056 -0.00075 0.00000 -0.01058 -0.01060 0.02996 Item Value Threshold Converged? Maximum Force 0.044442 0.000450 NO RMS Force 0.007892 0.000300 NO Maximum Displacement 0.843086 0.001800 NO RMS Displacement 0.193545 0.001200 NO Predicted change in Energy= 1.019142D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098975 0.004531 0.128957 2 6 0 -0.067333 -0.013172 1.593177 3 6 0 0.975471 -0.003179 2.445914 4 6 0 2.403741 0.074696 2.152755 5 6 0 2.515068 -1.341557 0.492816 6 6 0 1.495909 -1.328516 -0.318224 7 6 0 1.270529 -2.033459 -1.595760 8 8 0 0.309505 -1.882866 -2.326439 9 8 0 2.354199 -2.760246 -1.964014 10 6 0 2.254340 -3.411120 -3.240718 11 1 0 3.206550 -3.924081 -3.379010 12 1 0 1.426884 -4.125904 -3.244647 13 1 0 2.094155 -2.676764 -4.034312 14 6 0 3.819924 -2.026118 0.452783 15 8 0 4.843972 -1.578490 -0.024715 16 8 0 3.721034 -3.263381 0.984604 17 6 0 4.930191 -4.040632 0.953869 18 1 0 4.679095 -4.984444 1.438739 19 1 0 5.248251 -4.210503 -0.078063 20 1 0 5.731995 -3.530246 1.494046 21 1 0 3.000552 -0.531812 2.834150 22 6 0 3.037485 1.338899 1.661738 23 6 0 2.517296 2.565255 2.116141 24 6 0 3.110049 3.774259 1.752077 25 6 0 4.222501 3.781123 0.909764 26 6 0 4.734618 2.569427 0.441866 27 6 0 4.150544 1.357797 0.809997 28 1 0 4.553905 0.426577 0.425492 29 1 0 5.589671 2.562743 -0.229135 30 1 0 4.679760 4.721212 0.612753 31 1 0 2.694375 4.708831 2.120144 32 1 0 1.634964 2.569817 2.748166 33 1 0 0.732384 -0.183066 3.494710 34 1 0 -1.042659 -0.189846 2.050710 35 1 0 -0.859593 -0.668864 -0.262280 36 6 0 0.151042 1.226287 -0.687565 37 6 0 0.568532 2.421864 -0.081118 38 6 0 0.782851 3.574200 -0.836233 39 6 0 0.592619 3.552598 -2.217284 40 6 0 0.193728 2.363782 -2.835869 41 6 0 -0.018654 1.211310 -2.084607 42 1 0 -0.290640 0.284618 -2.575619 43 1 0 0.056622 2.330406 -3.913709 44 1 0 0.763999 4.448061 -2.808975 45 1 0 1.106986 4.485146 -0.339086 46 1 0 0.736230 2.452596 0.988252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464670 0.000000 3 C 2.553974 1.347108 0.000000 4 C 3.219359 2.535164 1.460124 0.000000 5 C 2.962695 3.105511 2.824218 2.184849 0.000000 6 C 2.126180 2.797733 3.109314 2.983103 1.302551 7 C 3.000598 4.005091 4.532574 4.447455 2.527796 8 O 3.123795 4.359032 5.172242 5.317994 3.620182 9 O 4.247656 5.105276 5.380500 4.998714 2.841578 10 C 5.344107 6.348446 6.751841 6.423612 4.276721 11 H 6.218225 7.122933 7.367560 6.872783 4.705169 12 H 5.547066 6.523174 7.041528 6.908780 4.785954 13 H 5.415900 6.590554 7.098792 6.778361 4.738653 14 C 4.425626 4.523628 4.019424 3.051049 1.474067 15 O 5.192523 5.402658 4.852928 3.664577 2.397450 16 O 5.099396 5.028513 4.505825 3.773936 2.321555 17 C 6.506638 6.450147 5.845258 4.975561 3.651081 18 H 7.031027 6.875025 6.288421 5.593027 4.341475 19 H 6.811916 6.976107 6.506050 5.606311 4.003379 20 H 6.954015 6.783203 5.997564 4.950432 4.017641 21 H 4.148831 3.349764 2.128646 1.090108 2.524526 22 C 3.737290 3.387136 2.582248 1.496976 2.970546 23 C 4.165464 3.688101 3.013773 2.493415 4.230647 24 C 5.209914 4.946275 4.393958 3.787634 5.302010 25 C 5.792017 5.767703 5.217653 4.311672 5.415813 26 C 5.480896 5.572618 4.976515 3.818876 4.497199 27 C 4.511491 4.503711 3.822246 2.549640 3.172050 28 H 4.681383 4.786722 4.131825 2.780370 2.699572 29 H 6.247669 6.477488 5.918672 4.691900 5.021749 30 H 6.731823 6.775729 6.277109 5.398331 6.438746 31 H 5.822205 5.495638 5.026310 4.643354 6.267978 32 H 4.055551 3.302067 2.673311 2.677902 4.600004 33 H 3.471980 2.069840 1.091524 2.158870 3.678510 34 H 2.149758 1.091701 2.064916 3.458044 4.051036 35 H 1.088608 2.121398 3.338399 4.127302 3.522927 36 C 1.490605 2.604943 3.465539 3.803713 3.684527 37 C 2.516584 3.022745 3.525950 3.723893 4.275715 38 C 3.801545 4.415211 4.858727 4.879330 5.378812 39 C 4.309515 5.260215 5.876694 5.871388 5.915505 40 C 3.800254 5.033340 5.840450 5.916962 5.495298 41 C 2.522426 3.876574 4.794673 5.011499 4.424927 42 H 2.725787 4.185381 5.186681 5.446217 4.464497 43 H 4.666589 5.986111 6.836279 6.884706 6.240571 44 H 5.396399 6.322393 6.890001 6.814238 6.891135 45 H 4.663616 5.034633 5.283803 5.229045 6.051878 46 H 2.725615 2.663017 2.865806 3.129068 4.219635 6 7 8 9 10 6 C 0.000000 7 C 1.476427 0.000000 8 O 2.397454 1.216609 0.000000 9 O 2.344171 1.355792 2.254312 0.000000 10 C 3.667892 2.360450 2.637016 1.436518 0.000000 11 H 4.362529 3.240774 3.696936 2.020700 1.090393 12 H 4.048962 2.668633 2.668869 2.089247 1.093441 13 H 3.998123 2.653062 2.594626 2.088236 1.093037 14 C 2.546005 3.270473 4.479691 2.920308 4.243964 15 O 3.370186 3.929971 5.094308 3.369925 4.517455 16 O 3.223700 3.765098 4.950491 3.288727 4.475083 17 C 4.557202 4.891061 6.063589 4.097458 5.015080 18 H 5.156103 5.434594 6.549020 4.683046 5.500191 19 H 4.737467 4.781757 5.904601 3.746411 4.427743 20 H 5.106502 5.629560 6.834718 4.894954 5.875905 21 H 3.582758 4.987186 5.974845 5.329735 6.763969 22 C 3.662214 5.010611 5.807513 5.515066 6.870959 23 C 4.704341 6.039935 6.663081 6.710830 8.030078 24 C 5.738458 6.951362 7.515345 7.555157 8.791468 25 C 5.920361 6.985782 7.606926 7.385030 8.533963 26 C 5.124542 6.110515 6.860617 6.313484 7.448500 27 C 3.941604 5.057941 5.923910 5.280177 6.538077 28 H 3.603443 4.573597 5.560718 4.550196 5.784204 29 H 5.648781 6.453505 7.214034 6.466244 7.475368 30 H 6.899481 7.882002 8.447002 8.247435 9.320233 31 H 6.620538 7.829032 8.301216 8.519576 9.739922 32 H 4.961762 6.339768 6.880033 7.150630 8.486576 33 H 4.053825 5.443017 6.078974 6.250585 7.622511 34 H 3.654141 4.695369 4.884065 5.853512 7.017551 35 H 2.446765 2.859669 2.664835 4.195025 5.107607 36 C 2.910687 3.564269 3.518218 4.730293 5.696315 37 C 3.870607 4.757818 4.862022 5.795530 6.844613 38 C 4.981306 5.679837 5.676649 6.623159 7.532698 39 C 5.314850 5.661261 5.443927 6.558911 7.232019 40 C 4.654812 4.693942 4.278661 5.628804 6.144878 41 C 3.444521 3.525548 3.120913 4.627984 5.279200 42 H 3.299968 2.961562 2.262797 4.079268 4.536271 43 H 5.327924 5.088200 4.509439 5.915650 6.184498 44 H 6.333117 6.613514 6.365536 7.429831 8.010884 45 H 5.826694 6.640646 6.718417 7.529385 8.490401 46 H 4.071953 5.204544 5.474076 6.205435 7.387288 11 12 13 14 15 11 H 0.000000 12 H 1.796106 0.000000 13 H 1.795172 1.780120 0.000000 14 C 4.319853 4.879213 4.851354 0.000000 15 O 4.408429 5.341700 4.984433 1.215339 0.000000 16 O 4.443236 4.888111 5.308519 1.350345 2.262426 17 C 4.664586 5.468818 5.897897 2.354155 2.650886 18 H 5.148151 5.766113 6.477776 3.234498 3.710714 19 H 3.891894 4.963593 5.287021 2.663354 2.663415 20 H 5.502695 6.429929 6.672710 2.646252 2.627655 21 H 7.081899 7.235033 7.252459 2.928350 3.559051 22 C 7.289492 7.518691 7.032810 3.660208 3.823438 23 C 8.531310 8.642839 8.092336 5.054138 5.212227 24 C 9.252124 9.498045 8.725253 5.986356 5.900458 25 C 8.876706 9.359256 8.407024 5.839088 5.475850 26 C 7.687635 8.328202 7.384494 4.685704 4.175509 27 C 6.807139 7.343666 6.631271 3.418741 3.130394 28 H 5.934461 6.631234 5.964139 2.560309 2.075360 29 H 7.594727 8.435645 7.358699 4.965347 4.212799 30 H 9.635643 10.184900 9.111017 6.803776 6.334002 31 H 10.248424 10.413455 9.632477 7.028975 6.982234 32 H 9.065478 8.988314 8.587170 5.582603 5.932542 33 H 8.207602 7.838828 8.047306 4.709890 5.589160 34 H 7.841055 7.044998 7.283671 5.437828 6.394383 35 H 6.069923 5.106233 5.194663 4.924563 5.780528 36 C 6.565539 6.067321 5.496382 5.033808 5.507244 37 C 7.622746 7.322427 6.629576 5.535444 5.855374 38 C 8.280354 8.093630 7.142954 6.499918 6.610710 39 C 8.005184 7.791717 6.660417 6.976161 7.014943 40 C 6.993520 6.618443 5.518604 6.575389 6.713335 41 C 6.200779 5.649878 4.835539 5.626185 5.972543 42 H 5.530725 4.780187 4.072446 5.604235 6.028475 43 H 7.023287 6.633943 5.407203 7.225510 7.302223 44 H 8.739781 8.610581 7.350776 7.867193 7.792150 45 H 9.185010 9.093668 8.119246 7.098144 7.129627 46 H 8.114029 7.853095 7.306193 5.463952 5.843740 16 17 18 19 20 16 O 0.000000 17 C 1.437750 0.000000 18 H 2.021429 1.090380 0.000000 19 H 2.087748 1.093115 1.795441 0.000000 20 H 2.091581 1.093240 1.796204 1.779967 0.000000 21 H 3.376594 4.423888 4.958892 5.202490 4.271682 22 C 4.701780 5.746544 6.536763 6.221757 5.567502 23 C 6.058247 7.128161 7.882272 7.627814 6.919280 24 C 7.105680 8.063657 8.903648 8.466271 7.765113 25 C 7.062727 7.853828 8.793376 8.117515 7.488396 26 C 5.945046 6.632743 7.619567 6.819208 6.269598 27 C 4.644378 5.456334 6.395209 5.744525 5.182844 28 H 3.823881 4.514058 5.506494 4.715739 4.264522 29 H 6.237683 6.740844 7.782736 6.783528 6.333572 30 H 8.050538 8.772057 9.740740 8.976411 8.364834 31 H 8.117859 9.105612 9.917812 9.534616 8.803495 32 H 6.441121 7.601056 8.249133 8.186339 7.454479 33 H 4.972022 6.241656 6.546508 7.026949 6.340535 34 H 5.768532 7.190727 7.490069 7.763562 7.573908 35 H 5.410025 6.809511 7.224593 7.062783 7.397379 36 C 5.974789 7.298973 7.974811 7.477414 7.650560 37 C 6.587567 7.865057 8.605817 8.117147 8.035553 38 C 7.661650 8.853845 9.675050 9.006455 8.966459 39 C 8.154546 9.302036 10.146273 9.301447 9.505463 40 C 7.661779 8.821151 9.611826 8.739275 9.173883 41 C 6.590006 7.829834 8.536402 7.820650 8.267954 42 H 6.430941 7.643438 8.281083 7.557990 8.208988 43 H 8.289260 9.382703 10.174624 9.189597 9.787794 44 H 9.088544 10.177134 11.060886 10.126062 10.336845 45 H 8.284025 9.432789 10.275882 9.634963 9.433853 46 H 6.448369 7.729974 8.429631 8.117404 7.810755 21 22 23 24 25 21 H 0.000000 22 C 2.208047 0.000000 23 C 3.215727 1.407490 0.000000 24 C 4.441297 2.438115 1.394843 0.000000 25 C 4.878302 2.816769 2.416899 1.395381 0.000000 26 C 4.283421 2.425397 2.778440 2.409875 1.396209 27 C 2.998383 1.401685 2.414843 2.794536 2.426446 28 H 3.022093 2.158742 3.402942 3.879629 3.405485 29 H 5.065918 3.403946 3.865205 3.397277 2.156547 30 H 5.945470 3.903521 3.403612 2.158419 1.086770 31 H 5.297913 3.418231 2.150881 1.087052 2.158895 32 H 3.390033 2.159294 1.085351 2.149127 3.397401 33 H 2.388001 3.315065 3.555227 4.934621 5.880277 34 H 4.132587 4.374464 4.502016 5.748765 6.692702 35 H 4.950493 4.787501 5.245931 6.289438 6.855928 36 C 4.859331 3.723367 3.905479 4.604317 5.065119 37 C 4.810168 3.210310 2.940441 3.413047 4.022552 38 C 5.937108 4.039778 3.569704 3.486434 3.862967 39 C 6.928025 5.091625 4.843326 4.705573 4.796530 40 C 6.957862 5.419023 5.473753 5.616371 5.680637 41 C 6.028951 4.836462 5.090235 5.574732 5.792891 42 H 6.384677 5.490275 5.924393 6.516996 6.688937 43 H 7.898900 6.399550 6.516837 6.596155 6.536438 44 H 7.851507 5.901093 5.556598 5.173119 5.122017 45 H 6.230962 4.198689 3.420979 2.981709 3.429534 46 H 4.176264 2.643800 2.111166 2.822275 3.731652 26 27 28 29 30 26 C 0.000000 27 C 1.394529 0.000000 28 H 2.150520 1.085226 0.000000 29 H 1.086923 2.145409 2.462632 0.000000 30 H 2.159257 3.410504 4.300558 2.489117 0.000000 31 H 3.399449 3.881539 4.966628 4.302039 2.492816 32 H 3.863532 3.399064 4.302152 4.950159 4.296425 33 H 5.737069 4.611482 4.939209 6.708184 6.923829 34 H 6.601432 5.559130 5.860276 7.534072 7.676737 35 H 6.502119 5.509864 5.565876 7.213694 7.778369 36 C 4.908035 4.272704 4.611251 5.619160 5.866397 37 C 4.201377 3.841502 4.485647 5.025296 4.761371 38 C 4.273122 4.354753 5.071522 4.949458 4.312898 39 C 5.019349 5.161435 5.696320 5.468371 5.106808 40 C 5.604063 5.473640 5.779307 5.995903 6.129841 41 C 5.551679 5.077637 5.274912 6.059906 6.455250 42 H 6.291167 5.686670 5.700564 6.728588 7.386065 43 H 6.396234 6.326102 6.532901 6.651669 6.897696 44 H 5.464709 5.840837 6.402929 5.787669 5.207304 45 H 4.176072 4.512643 5.379388 4.878748 3.704920 46 H 4.037238 3.589972 4.358451 5.005003 4.564980 31 32 33 34 35 31 H 0.000000 32 H 2.468227 0.000000 33 H 5.446972 2.991713 0.000000 34 H 6.161760 3.907922 2.288222 0.000000 35 H 6.872135 5.076874 4.109180 2.369154 0.000000 36 C 5.145861 3.976348 4.451478 3.305828 2.189485 37 C 3.820339 3.027213 4.427082 3.736530 3.409539 38 C 3.698848 3.818743 5.733818 5.082812 4.585917 39 C 4.956565 5.167982 6.826536 5.907266 4.873571 40 C 6.026156 5.770707 6.844912 5.650515 4.114582 41 C 6.105171 5.285422 5.799752 4.484715 2.750111 42 H 7.108739 6.105143 6.173670 4.711005 2.566004 43 H 7.001573 6.850479 7.852316 6.567677 4.813316 44 H 5.300053 5.930278 7.822070 6.956345 5.941770 45 H 2.935584 3.671290 6.052316 5.673416 5.516987 46 H 3.194700 1.979586 3.637178 3.357941 3.722095 36 37 38 39 40 36 C 0.000000 37 C 1.404093 0.000000 38 C 2.435977 1.394278 0.000000 39 C 2.818998 2.417094 1.394259 0.000000 40 C 2.431240 2.780738 2.410545 1.398229 0.000000 41 C 1.407391 2.413337 2.790000 2.423404 1.392010 42 H 2.155591 3.395369 3.872880 3.404151 2.150643 43 H 3.411158 3.867708 3.397836 2.158449 1.087037 44 H 3.905883 3.403658 2.157707 1.086887 2.161054 45 H 3.414005 2.147933 1.087217 2.159131 3.401199 46 H 2.157462 1.082876 2.142175 3.392063 3.863431 41 42 43 44 45 41 C 0.000000 42 H 1.083434 0.000000 43 H 2.145613 2.469074 0.000000 44 H 3.407904 4.301276 2.491040 0.000000 45 H 3.877101 4.959826 4.303963 2.493866 0.000000 46 H 3.398986 4.296018 4.950356 4.289707 2.455717 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.402868 1.412331 1.730119 2 6 0 0.552135 0.341258 2.717934 3 6 0 0.437598 -0.994306 2.584329 4 6 0 0.170049 -1.779769 1.382901 5 6 0 -1.423064 -0.571521 0.502167 6 6 0 -1.286373 0.716193 0.642693 7 6 0 -2.072130 1.836062 0.087430 8 8 0 -1.805163 3.016613 0.210588 9 8 0 -3.054069 1.397288 -0.738066 10 6 0 -3.814421 2.425892 -1.391842 11 1 0 -4.533524 1.899028 -2.019746 12 1 0 -4.329038 3.050392 -0.656462 13 1 0 -3.161988 3.057115 -2.000626 14 6 0 -2.372989 -1.401957 -0.259997 15 8 0 -2.216712 -1.799589 -1.397764 16 8 0 -3.487896 -1.632086 0.466265 17 6 0 -4.505898 -2.396621 -0.201779 18 1 0 -5.309083 -2.507143 0.527337 19 1 0 -4.861309 -1.865615 -1.088693 20 1 0 -4.120399 -3.374317 -0.502901 21 1 0 -0.466007 -2.641874 1.584253 22 6 0 1.200430 -1.951647 0.310656 23 6 0 2.555110 -1.998880 0.689652 24 6 0 3.555861 -2.229703 -0.254174 25 6 0 3.222687 -2.397469 -1.598769 26 6 0 1.882362 -2.335939 -1.984957 27 6 0 0.877672 -2.113876 -1.043682 28 1 0 -0.157463 -2.055505 -1.364309 29 1 0 1.611896 -2.447171 -3.031799 30 1 0 3.999985 -2.564431 -2.339715 31 1 0 4.594959 -2.267969 0.062835 32 1 0 2.824797 -1.840629 1.728984 33 1 0 0.439825 -1.566006 3.514156 34 1 0 0.645591 0.701294 3.744311 35 1 0 -0.131892 2.265532 2.143820 36 6 0 1.436432 1.742908 0.708176 37 6 0 2.576842 0.938367 0.554371 38 6 0 3.558096 1.254296 -0.384427 39 6 0 3.414812 2.378327 -1.196820 40 6 0 2.275502 3.178224 -1.065734 41 6 0 1.293243 2.863723 -0.130882 42 1 0 0.395689 3.466562 -0.061528 43 1 0 2.145216 4.048699 -1.703660 44 1 0 4.175705 2.623994 -1.933034 45 1 0 4.429856 0.611944 -0.481681 46 1 0 2.696960 0.052928 1.166081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2670002 0.1870827 0.1419877 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2313.4195604353 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.28D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999840 0.010957 -0.002694 -0.013858 Ang= 2.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12160850 A.U. after 15 cycles NFock= 15 Conv=0.80D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.042062662 -0.035639565 -0.011505680 2 6 -0.011412631 0.002692595 -0.002440777 3 6 0.004903740 0.003737986 0.009992766 4 6 -0.000268857 -0.033306989 -0.040915558 5 6 -0.003530607 0.031149080 0.025444490 6 6 -0.027417728 0.025609028 0.015282229 7 6 0.007399092 0.013357301 -0.007384812 8 8 -0.004952225 -0.006835079 0.003645789 9 8 -0.001917957 -0.004640736 0.003105544 10 6 0.000030944 0.000174015 0.000193692 11 1 -0.000064367 -0.000106606 0.000009154 12 1 0.000017282 -0.000106586 -0.000175678 13 1 -0.000017051 0.000126481 0.000071888 14 6 -0.006524746 -0.008286178 -0.006785858 15 8 0.001735034 -0.000321740 0.003568185 16 8 0.001448610 0.001428890 0.002897226 17 6 -0.000045569 -0.000100701 0.000013243 18 1 0.000139639 -0.000024687 -0.000015336 19 1 -0.000000722 -0.000019632 -0.000047486 20 1 0.000068745 -0.000027605 0.000038450 21 1 0.002624569 0.004835565 0.002504837 22 6 -0.001068055 0.000825182 0.002226535 23 6 0.008976818 0.000497577 0.004841995 24 6 0.000787392 -0.000514446 0.001654898 25 6 -0.000007877 -0.000478641 0.000021462 26 6 -0.000186364 0.000404367 -0.000863609 27 6 0.002327424 0.001083855 0.002821690 28 1 -0.000064525 0.002537887 -0.000025029 29 1 0.000065874 0.000118378 0.000129895 30 1 0.000162866 0.000034192 0.000263700 31 1 0.000113075 0.000110402 0.000178618 32 1 0.001917553 -0.000209143 0.003563363 33 1 -0.000007901 -0.002190573 -0.000564654 34 1 0.000667638 -0.001981440 0.000112932 35 1 -0.004235121 0.006428138 -0.002355841 36 6 0.004735480 0.000152476 0.001620368 37 6 -0.007116564 0.000784359 -0.002858930 38 6 -0.000585949 -0.000891175 -0.000022378 39 6 0.000014745 -0.000499437 -0.000696728 40 6 0.000652549 0.000594484 -0.000246993 41 6 -0.001911301 0.000151586 0.000674344 42 1 -0.001662420 -0.000134573 0.000128031 43 1 -0.000080133 0.000131363 -0.000064638 44 1 -0.000334763 0.000078319 -0.000117798 45 1 -0.000156257 -0.000455311 -0.000501834 46 1 -0.007282039 -0.000272664 -0.007415708 ------------------------------------------------------------------- Cartesian Forces: Max 0.042062662 RMS 0.008751011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041714756 RMS 0.006533732 Search for a saddle point. Step number 8 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02037 -0.01208 0.00947 0.01039 0.01073 Eigenvalues --- 0.01182 0.01206 0.01275 0.01443 0.01534 Eigenvalues --- 0.01600 0.01713 0.01735 0.01932 0.02009 Eigenvalues --- 0.02040 0.02078 0.02084 0.02108 0.02113 Eigenvalues --- 0.02127 0.02134 0.02139 0.02147 0.02149 Eigenvalues --- 0.02150 0.02151 0.02155 0.02156 0.02164 Eigenvalues --- 0.02206 0.02294 0.02361 0.02477 0.04029 Eigenvalues --- 0.04728 0.05206 0.05426 0.05709 0.07491 Eigenvalues --- 0.07791 0.08867 0.09743 0.10163 0.10172 Eigenvalues --- 0.10637 0.10642 0.14512 0.15842 0.15918 Eigenvalues --- 0.15977 0.15996 0.15998 0.15998 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16010 0.17069 0.20104 0.21991 0.21999 Eigenvalues --- 0.22000 0.22011 0.22930 0.23247 0.23426 Eigenvalues --- 0.24061 0.24331 0.24786 0.24875 0.24925 Eigenvalues --- 0.24999 0.25000 0.25000 0.25008 0.29930 Eigenvalues --- 0.31345 0.31938 0.33244 0.34238 0.34423 Eigenvalues --- 0.34443 0.34444 0.34452 0.34455 0.34753 Eigenvalues --- 0.34756 0.34777 0.34778 0.34864 0.34927 Eigenvalues --- 0.35072 0.35149 0.35152 0.35175 0.35181 Eigenvalues --- 0.35182 0.35188 0.35210 0.35369 0.35427 Eigenvalues --- 0.37036 0.39793 0.40037 0.41096 0.41565 Eigenvalues --- 0.41811 0.42008 0.42594 0.45289 0.45300 Eigenvalues --- 0.45871 0.46228 0.46399 0.46434 0.46461 Eigenvalues --- 0.46785 0.54131 0.54941 0.55171 0.64111 Eigenvalues --- 0.96750 0.97830 Eigenvectors required to have negative eigenvalues: R9 R2 D17 D39 D18 1 -0.63783 -0.56693 -0.14720 0.12596 -0.12473 D47 D25 D51 D5 D40 1 0.11879 0.11645 -0.10227 -0.10193 0.09722 RFO step: Lambda0=5.189896077D-02 Lambda=-2.46844145D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.503 Iteration 1 RMS(Cart)= 0.17713982 RMS(Int)= 0.00642014 Iteration 2 RMS(Cart)= 0.01261846 RMS(Int)= 0.00046454 Iteration 3 RMS(Cart)= 0.00008469 RMS(Int)= 0.00046336 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76782 0.01050 0.00000 -0.00697 -0.00684 2.76099 R2 4.01790 -0.04171 0.00000 0.15388 0.15380 4.17170 R3 2.05717 -0.00017 0.00000 -0.00168 -0.00168 2.05549 R4 2.81684 0.00261 0.00000 -0.01362 -0.01362 2.80322 R5 2.54566 0.01990 0.00000 0.01279 0.01304 2.55871 R6 2.06302 -0.00023 0.00000 0.00114 0.00114 2.06416 R7 2.75923 0.00944 0.00000 -0.01383 -0.01363 2.74560 R8 2.06268 -0.00018 0.00000 0.00102 0.00102 2.06370 R9 4.12877 -0.03590 0.00000 0.20996 0.20982 4.33858 R10 2.06001 0.00031 0.00000 -0.00220 -0.00220 2.05780 R11 2.82887 0.00438 0.00000 -0.00702 -0.00702 2.82185 R12 2.46146 -0.00246 0.00000 -0.01303 -0.01328 2.44819 R13 2.78558 0.00060 0.00000 -0.00448 -0.00448 2.78110 R14 2.79004 -0.00055 0.00000 -0.00562 -0.00562 2.78443 R15 2.29906 0.00088 0.00000 -0.00041 -0.00041 2.29865 R16 2.56208 0.00001 0.00000 0.00138 0.00138 2.56346 R17 2.71463 -0.00013 0.00000 -0.00009 -0.00009 2.71454 R18 2.06054 -0.00001 0.00000 0.00012 0.00012 2.06066 R19 2.06630 0.00006 0.00000 0.00006 0.00006 2.06636 R20 2.06554 0.00004 0.00000 0.00011 0.00011 2.06565 R21 2.29666 -0.00006 0.00000 0.00102 0.00102 2.29768 R22 2.55178 -0.00013 0.00000 0.00107 0.00107 2.55285 R23 2.71695 0.00023 0.00000 -0.00010 -0.00010 2.71685 R24 2.06052 -0.00002 0.00000 0.00004 0.00004 2.06056 R25 2.06569 0.00005 0.00000 0.00014 0.00014 2.06582 R26 2.06592 0.00006 0.00000 0.00017 0.00017 2.06609 R27 2.65977 -0.00034 0.00000 0.00136 0.00138 2.66115 R28 2.64880 0.00146 0.00000 0.00201 0.00202 2.65083 R29 2.63587 -0.00063 0.00000 -0.00007 -0.00006 2.63581 R30 2.05102 0.00052 0.00000 -0.00181 -0.00181 2.04920 R31 2.63689 -0.00101 0.00000 -0.00073 -0.00074 2.63614 R32 2.05423 0.00011 0.00000 -0.00016 -0.00016 2.05407 R33 2.63845 -0.00117 0.00000 -0.00083 -0.00084 2.63761 R34 2.05370 0.00003 0.00000 0.00001 0.00001 2.05371 R35 2.63528 0.00038 0.00000 0.00003 0.00003 2.63531 R36 2.05399 -0.00003 0.00000 0.00001 0.00001 2.05400 R37 2.05078 -0.00219 0.00000 -0.00439 -0.00439 2.04639 R38 2.65335 -0.00808 0.00000 -0.00184 -0.00183 2.65152 R39 2.65958 0.00140 0.00000 0.00170 0.00170 2.66129 R40 2.63480 0.00015 0.00000 -0.00069 -0.00069 2.63411 R41 2.04634 -0.00846 0.00000 -0.00854 -0.00854 2.03780 R42 2.63477 -0.00069 0.00000 0.00079 0.00078 2.63555 R43 2.05454 -0.00066 0.00000 -0.00031 -0.00031 2.05423 R44 2.64227 -0.00260 0.00000 -0.00158 -0.00158 2.64069 R45 2.05392 0.00008 0.00000 0.00009 0.00009 2.05401 R46 2.63052 -0.00020 0.00000 -0.00007 -0.00007 2.63045 R47 2.05420 0.00007 0.00000 -0.00002 -0.00002 2.05418 R48 2.04739 0.00047 0.00000 -0.00023 -0.00023 2.04716 A1 1.75837 -0.01652 0.00000 -0.02830 -0.02823 1.73014 A2 1.94647 -0.00093 0.00000 -0.01327 -0.01437 1.93210 A3 2.15783 0.01886 0.00000 0.06089 0.06037 2.21820 A4 1.63153 0.00316 0.00000 -0.03825 -0.03897 1.59255 A5 1.84716 0.01017 0.00000 -0.00238 -0.00193 1.84524 A6 2.01235 -0.01745 0.00000 -0.01240 -0.01305 1.99929 A7 2.27766 0.00434 0.00000 0.03960 0.03993 2.31759 A8 1.98409 -0.00208 0.00000 -0.02218 -0.02241 1.96168 A9 2.01251 -0.00324 0.00000 -0.01975 -0.01992 1.99259 A10 2.25302 0.00558 0.00000 0.03318 0.03358 2.28660 A11 2.02041 -0.00400 0.00000 -0.01555 -0.01574 2.00466 A12 2.00375 -0.00231 0.00000 -0.01786 -0.01803 1.98572 A13 1.73940 -0.01751 0.00000 -0.04030 -0.03999 1.69941 A14 1.96098 0.00249 0.00000 0.00225 0.00066 1.96164 A15 2.12352 0.01041 0.00000 0.02874 0.02822 2.15174 A16 1.65726 -0.00047 0.00000 -0.04691 -0.04714 1.61012 A17 1.85110 0.02015 0.00000 0.01896 0.01922 1.87032 A18 2.02986 -0.01528 0.00000 0.00653 0.00623 2.03610 A19 2.01164 0.01172 0.00000 -0.00580 -0.00591 2.00573 A20 1.94633 -0.00327 0.00000 -0.00403 -0.00398 1.94235 A21 2.31904 -0.00765 0.00000 0.01008 0.01015 2.32919 A22 2.05131 0.01319 0.00000 0.00723 0.00709 2.05840 A23 1.94640 -0.00676 0.00000 -0.02182 -0.02187 1.92453 A24 2.28291 -0.00603 0.00000 0.01289 0.01282 2.29573 A25 2.19095 0.00083 0.00000 0.00540 0.00532 2.19627 A26 1.94869 -0.00032 0.00000 -0.00885 -0.00893 1.93976 A27 2.13483 0.00080 0.00000 0.00058 0.00050 2.13533 A28 2.01387 -0.00019 0.00000 -0.00139 -0.00139 2.01248 A29 1.83917 0.00006 0.00000 -0.00000 -0.00000 1.83917 A30 1.93049 0.00032 0.00000 -0.00021 -0.00021 1.93027 A31 1.92949 -0.00027 0.00000 0.00083 0.00083 1.93032 A32 1.93143 -0.00016 0.00000 -0.00041 -0.00041 1.93102 A33 1.93046 0.00008 0.00000 0.00007 0.00007 1.93053 A34 1.90253 -0.00002 0.00000 -0.00026 -0.00026 1.90227 A35 2.19630 0.00231 0.00000 0.00744 0.00376 2.20006 A36 1.92836 0.00003 0.00000 -0.00490 -0.00850 1.91986 A37 2.15785 -0.00216 0.00000 -0.00798 -0.01154 2.14631 A38 2.01011 -0.00006 0.00000 0.00024 0.00024 2.01035 A39 1.83875 0.00020 0.00000 0.00022 0.00022 1.83897 A40 1.92719 -0.00005 0.00000 0.00267 0.00267 1.92986 A41 1.93250 0.00006 0.00000 -0.00120 -0.00120 1.93130 A42 1.93081 -0.00007 0.00000 -0.00126 -0.00126 1.92955 A43 1.93187 -0.00011 0.00000 -0.00001 -0.00001 1.93186 A44 1.90244 -0.00002 0.00000 -0.00039 -0.00039 1.90205 A45 2.06402 -0.00213 0.00000 -0.01319 -0.01334 2.05067 A46 2.14942 0.00520 0.00000 0.01906 0.01891 2.16834 A47 2.06908 -0.00329 0.00000 -0.00488 -0.00495 2.06413 A48 2.11052 0.00223 0.00000 0.00299 0.00303 2.11355 A49 2.08532 -0.00113 0.00000 -0.00262 -0.00264 2.08267 A50 2.08727 -0.00107 0.00000 -0.00034 -0.00036 2.08691 A51 2.09510 0.00011 0.00000 0.00020 0.00019 2.09530 A52 2.08784 -0.00001 0.00000 -0.00014 -0.00015 2.08769 A53 2.10019 -0.00009 0.00000 0.00002 0.00001 2.10020 A54 2.08340 -0.00055 0.00000 -0.00129 -0.00130 2.08210 A55 2.09979 0.00023 0.00000 0.00066 0.00066 2.10046 A56 2.09995 0.00034 0.00000 0.00065 0.00066 2.10060 A57 2.10823 0.00010 0.00000 0.00085 0.00085 2.10909 A58 2.09528 -0.00016 0.00000 -0.00082 -0.00083 2.09445 A59 2.07957 0.00007 0.00000 -0.00012 -0.00013 2.07945 A60 2.09985 0.00143 0.00000 0.00215 0.00218 2.10203 A61 2.09310 0.00056 0.00000 0.00292 0.00289 2.09599 A62 2.09018 -0.00200 0.00000 -0.00515 -0.00518 2.08500 A63 2.10737 0.01633 0.00000 0.02470 0.02469 2.13206 A64 2.11158 -0.01328 0.00000 -0.02079 -0.02080 2.09077 A65 2.06423 -0.00303 0.00000 -0.00395 -0.00395 2.06028 A66 2.11242 0.00218 0.00000 0.00169 0.00170 2.11412 A67 2.09063 -0.00276 0.00000 0.00016 0.00016 2.09079 A68 2.08010 0.00059 0.00000 -0.00186 -0.00186 2.07823 A69 2.09748 0.00099 0.00000 0.00118 0.00118 2.09866 A70 2.08364 -0.00027 0.00000 -0.00124 -0.00124 2.08241 A71 2.10203 -0.00071 0.00000 0.00006 0.00006 2.10208 A72 2.08325 -0.00168 0.00000 -0.00131 -0.00131 2.08193 A73 2.10013 0.00099 0.00000 0.00127 0.00127 2.10139 A74 2.09975 0.00070 0.00000 0.00006 0.00006 2.09981 A75 2.10445 -0.00112 0.00000 -0.00103 -0.00103 2.10342 A76 2.09526 0.00046 0.00000 0.00045 0.00044 2.09570 A77 2.08342 0.00067 0.00000 0.00056 0.00055 2.08397 A78 2.10426 0.00272 0.00000 0.00333 0.00332 2.10758 A79 2.08201 -0.00157 0.00000 -0.00351 -0.00353 2.07848 A80 2.09654 -0.00114 0.00000 -0.00006 -0.00007 2.09647 D1 0.71523 -0.00430 0.00000 -0.00649 -0.00637 0.70887 D2 -2.27416 0.00438 0.00000 0.01599 0.01597 -2.25820 D3 2.42777 -0.00807 0.00000 -0.06402 -0.06372 2.36405 D4 -0.56163 0.00062 0.00000 -0.04155 -0.04139 -0.60302 D5 -1.33339 -0.01431 0.00000 -0.01333 -0.01288 -1.34627 D6 1.96040 -0.00563 0.00000 0.00914 0.00945 1.96985 D7 -0.58635 0.00004 0.00000 0.02926 0.02990 -0.55645 D8 2.62377 -0.00498 0.00000 0.05140 0.05173 2.67550 D9 -2.55309 0.00266 0.00000 0.05586 0.05585 -2.49724 D10 0.65703 -0.00237 0.00000 0.07799 0.07768 0.73471 D11 1.67875 0.01787 0.00000 0.08298 0.08315 1.76190 D12 -1.39431 0.01284 0.00000 0.10512 0.10498 -1.28934 D13 0.11244 -0.00778 0.00000 0.15148 0.15161 0.26404 D14 -3.03421 -0.00291 0.00000 0.14303 0.14315 -2.89107 D15 -1.89344 -0.00597 0.00000 0.15395 0.15377 -1.73968 D16 1.24309 -0.00111 0.00000 0.14551 0.14531 1.38840 D17 2.61367 -0.00843 0.00000 0.20489 0.20498 2.81864 D18 -0.53299 -0.00356 0.00000 0.19645 0.19652 -0.33647 D19 0.04050 0.00274 0.00000 0.02110 0.02131 0.06180 D20 -2.97615 0.01055 0.00000 0.02516 0.02516 -2.95099 D21 3.02790 -0.00597 0.00000 -0.00173 -0.00139 3.02650 D22 0.01125 0.00185 0.00000 0.00233 0.00246 0.01371 D23 -0.76476 0.00240 0.00000 -0.01486 -0.01480 -0.77956 D24 -2.50103 0.01012 0.00000 0.05451 0.05436 -2.44667 D25 1.25577 0.01966 0.00000 -0.00767 -0.00803 1.24774 D26 2.25287 -0.00546 0.00000 -0.01880 -0.01854 2.23433 D27 0.51660 0.00226 0.00000 0.05057 0.05062 0.56722 D28 -2.00978 0.01180 0.00000 -0.01160 -0.01176 -2.02154 D29 0.64692 -0.00228 0.00000 -0.00688 -0.00769 0.63923 D30 -2.59823 0.00384 0.00000 -0.00401 -0.00479 -2.60302 D31 2.63145 -0.00279 0.00000 -0.02189 -0.02131 2.61014 D32 -0.61370 0.00333 0.00000 -0.01903 -0.01841 -0.63211 D33 -1.57138 -0.01411 0.00000 -0.02770 -0.02780 -1.59918 D34 1.46665 -0.00799 0.00000 -0.02483 -0.02490 1.44176 D35 0.57662 0.00860 0.00000 0.01259 0.01240 0.58902 D36 -2.60490 0.00207 0.00000 0.04185 0.04174 -2.56316 D37 2.54020 0.00751 0.00000 -0.00876 -0.00854 2.53165 D38 -0.64132 0.00098 0.00000 0.02050 0.02080 -0.62053 D39 -1.92721 0.01225 0.00000 -0.05091 -0.05105 -1.97827 D40 1.17445 0.00573 0.00000 -0.02165 -0.02171 1.15273 D41 -0.02798 0.00120 0.00000 -0.00992 -0.00982 -0.03780 D42 3.02937 0.00761 0.00000 -0.03882 -0.03890 2.99047 D43 -3.03797 -0.00735 0.00000 -0.01212 -0.01209 -3.05006 D44 0.01938 -0.00095 0.00000 -0.04103 -0.04117 -0.02179 D45 -1.42166 -0.00259 0.00000 -0.12237 -0.12244 -1.54410 D46 1.75849 -0.00749 0.00000 0.03227 0.03229 1.79078 D47 1.59202 0.00660 0.00000 -0.12038 -0.12039 1.47162 D48 -1.51102 0.00170 0.00000 0.03426 0.03434 -1.47668 D49 0.01015 -0.00254 0.00000 0.07123 0.07131 0.08147 D50 3.01230 0.00791 0.00000 0.04828 0.04834 3.06064 D51 -3.05115 -0.00941 0.00000 0.09778 0.09772 -2.95343 D52 -0.04900 0.00105 0.00000 0.07482 0.07474 0.02574 D53 -3.07423 -0.00475 0.00000 0.02261 0.02257 -3.05165 D54 -0.06688 0.00532 0.00000 0.00099 0.00102 -0.06586 D55 3.12303 0.00003 0.00000 0.00126 0.00126 3.12429 D56 -1.07221 0.00005 0.00000 0.00066 0.00066 -1.07156 D57 1.03677 0.00005 0.00000 0.00074 0.00074 1.03751 D58 3.10536 0.00236 0.00000 -0.08017 -0.07941 3.02595 D59 0.00131 -0.00253 0.00000 0.07000 0.06924 0.07055 D60 3.11709 0.00000 0.00000 0.00091 0.00091 3.11801 D61 -1.08088 0.00001 0.00000 0.00095 0.00095 -1.07993 D62 1.02780 -0.00002 0.00000 0.00143 0.00143 1.02924 D63 3.08044 -0.00411 0.00000 0.02951 0.02923 3.10966 D64 -0.07505 -0.00165 0.00000 0.03211 0.03186 -0.04319 D65 -0.02310 0.00191 0.00000 0.00105 0.00111 -0.02199 D66 3.10460 0.00437 0.00000 0.00365 0.00374 3.10834 D67 -3.08574 0.00377 0.00000 -0.02670 -0.02692 -3.11266 D68 0.06792 0.00422 0.00000 -0.01902 -0.01918 0.04875 D69 0.01582 -0.00275 0.00000 0.00246 0.00245 0.01827 D70 -3.11371 -0.00230 0.00000 0.01014 0.01020 -3.10351 D71 0.01709 0.00000 0.00000 -0.00431 -0.00437 0.01272 D72 -3.13509 0.00047 0.00000 0.00440 0.00439 -3.13069 D73 -3.11060 -0.00246 0.00000 -0.00689 -0.00699 -3.11758 D74 0.02042 -0.00200 0.00000 0.00182 0.00177 0.02219 D75 -0.00345 -0.00104 0.00000 0.00408 0.00410 0.00064 D76 3.12744 0.00008 0.00000 0.00663 0.00666 3.13409 D77 -3.13439 -0.00150 0.00000 -0.00469 -0.00473 -3.13912 D78 -0.00350 -0.00038 0.00000 -0.00214 -0.00217 -0.00567 D79 -0.00371 0.00021 0.00000 -0.00056 -0.00053 -0.00424 D80 3.12231 0.00119 0.00000 -0.00670 -0.00671 3.11560 D81 -3.13459 -0.00091 0.00000 -0.00311 -0.00309 -3.13769 D82 -0.00858 0.00007 0.00000 -0.00925 -0.00927 -0.01785 D83 -0.00266 0.00170 0.00000 -0.00277 -0.00281 -0.00547 D84 3.12688 0.00126 0.00000 -0.01038 -0.01045 3.11644 D85 -3.12882 0.00073 0.00000 0.00332 0.00332 -3.12549 D86 0.00073 0.00029 0.00000 -0.00429 -0.00432 -0.00359 D87 -3.12294 0.00212 0.00000 -0.00510 -0.00520 -3.12814 D88 0.02782 -0.00024 0.00000 -0.00376 -0.00383 0.02398 D89 0.02357 -0.00259 0.00000 0.00317 0.00317 0.02674 D90 -3.10885 -0.00494 0.00000 0.00451 0.00453 -3.10432 D91 3.12110 -0.00193 0.00000 0.00321 0.00310 3.12419 D92 -0.04973 -0.00192 0.00000 -0.00638 -0.00646 -0.05619 D93 -0.02543 0.00287 0.00000 -0.00495 -0.00493 -0.03037 D94 3.08693 0.00288 0.00000 -0.01454 -0.01449 3.07243 D95 -0.00765 0.00063 0.00000 -0.00053 -0.00055 -0.00820 D96 -3.14047 -0.00008 0.00000 -0.00065 -0.00065 -3.14112 D97 3.12483 0.00295 0.00000 -0.00185 -0.00189 3.12293 D98 -0.00799 0.00225 0.00000 -0.00197 -0.00199 -0.00999 D99 -0.00687 0.00099 0.00000 -0.00052 -0.00051 -0.00738 D100 -3.13599 -0.00034 0.00000 -0.00205 -0.00204 -3.13803 D101 3.12586 0.00170 0.00000 -0.00041 -0.00042 3.12544 D102 -0.00327 0.00038 0.00000 -0.00193 -0.00194 -0.00521 D103 0.00492 -0.00069 0.00000 -0.00125 -0.00124 0.00368 D104 -3.12554 -0.00136 0.00000 0.00192 0.00192 -3.12363 D105 3.13405 0.00064 0.00000 0.00028 0.00029 3.13434 D106 0.00358 -0.00003 0.00000 0.00345 0.00344 0.00703 D107 0.01154 -0.00126 0.00000 0.00407 0.00406 0.01559 D108 -3.10058 -0.00128 0.00000 0.01380 0.01377 -3.08681 D109 -3.14111 -0.00060 0.00000 0.00093 0.00093 -3.14019 D110 0.02996 -0.00062 0.00000 0.01065 0.01064 0.04060 Item Value Threshold Converged? Maximum Force 0.041715 0.000450 NO RMS Force 0.006534 0.000300 NO Maximum Displacement 0.959775 0.001800 NO RMS Displacement 0.182857 0.001200 NO Predicted change in Energy= 1.230019D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111583 0.056048 0.141506 2 6 0 -0.043367 0.032158 1.600770 3 6 0 0.992027 0.034260 2.473293 4 6 0 2.424880 0.129387 2.252317 5 6 0 2.553077 -1.357207 0.507420 6 6 0 1.547938 -1.328149 -0.309426 7 6 0 1.327964 -1.981694 -1.611564 8 8 0 0.419506 -1.742180 -2.384186 9 8 0 2.385589 -2.759276 -1.953551 10 6 0 2.316766 -3.348776 -3.261680 11 1 0 3.241786 -3.915484 -3.372476 12 1 0 1.448557 -4.008782 -3.340984 13 1 0 2.245892 -2.573933 -4.029441 14 6 0 3.850121 -2.052424 0.491977 15 8 0 4.859700 -1.671289 -0.068248 16 8 0 3.710484 -3.301993 0.985982 17 6 0 4.878790 -4.133790 0.885230 18 1 0 4.599422 -5.081447 1.346617 19 1 0 5.154732 -4.283331 -0.161934 20 1 0 5.721692 -3.680504 1.413826 21 1 0 2.990701 -0.528230 2.910484 22 6 0 3.104815 1.384173 1.812972 23 6 0 2.576095 2.605520 2.273241 24 6 0 3.174426 3.820671 1.940224 25 6 0 4.307065 3.841740 1.126176 26 6 0 4.829671 2.637582 0.651794 27 6 0 4.237136 1.420155 0.985759 28 1 0 4.647114 0.500919 0.586254 29 1 0 5.697272 2.642050 -0.002929 30 1 0 4.773020 4.786226 0.858001 31 1 0 2.751965 4.748554 2.317132 32 1 0 1.682889 2.599558 2.888101 33 1 0 0.719419 -0.175773 3.509714 34 1 0 -1.014404 -0.167121 2.059581 35 1 0 -0.841994 -0.663776 -0.221105 36 6 0 0.090765 1.228431 -0.744521 37 6 0 0.681029 2.416621 -0.287852 38 6 0 0.846403 3.511073 -1.135090 39 6 0 0.432870 3.438681 -2.465076 40 6 0 -0.139761 2.255559 -2.939436 41 6 0 -0.301346 1.160517 -2.095418 42 1 0 -0.699009 0.230039 -2.482251 43 1 0 -0.451269 2.179361 -3.978079 44 1 0 0.563615 4.289428 -3.128830 45 1 0 1.307856 4.417005 -0.750345 46 1 0 1.023355 2.487211 0.732288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461052 0.000000 3 C 2.579856 1.354009 0.000000 4 C 3.300689 2.554645 1.452910 0.000000 5 C 3.038354 3.141221 2.870141 2.295879 0.000000 6 C 2.207567 2.833997 3.147812 3.075056 1.295525 7 C 3.049253 4.031779 4.567601 4.537562 2.526060 8 O 3.145600 4.386616 5.203712 5.387156 3.614099 9 O 4.307107 5.130801 5.416899 5.102474 2.837292 10 C 5.391789 6.375293 6.788946 6.520236 4.269462 11 H 6.274250 7.149076 7.405060 6.976146 4.698159 12 H 5.575358 6.555606 7.096508 7.025857 4.802190 13 H 5.465464 6.612994 7.117612 6.841087 4.707218 14 C 4.501509 4.553477 4.055683 3.144902 1.471696 15 O 5.267005 5.452286 4.932263 3.815207 2.398031 16 O 5.157303 5.058254 4.553317 3.876952 2.313181 17 C 6.558329 6.488046 5.916207 5.105416 3.641579 18 H 7.073876 6.911516 6.360280 5.718542 4.331484 19 H 6.830546 6.982178 6.550888 5.723005 3.972260 20 H 7.043274 6.859644 6.106691 5.107573 4.032295 21 H 4.199141 3.351858 2.121846 1.088943 2.579425 22 C 3.860432 3.432787 2.592713 1.493259 3.086105 23 C 4.274075 3.733094 3.026660 2.480834 4.338416 24 C 5.310897 4.982193 4.402719 3.779523 5.408273 25 C 5.901313 5.802105 5.225046 4.311888 5.521629 26 C 5.598277 5.606718 4.982234 3.825668 4.600224 27 C 4.635182 4.541749 3.829385 2.560180 3.283078 28 H 4.800094 4.821783 4.139848 2.802164 2.800685 29 H 6.360116 6.506791 5.922126 4.701931 5.112776 30 H 6.837200 6.808117 6.283809 5.398521 6.541622 31 H 5.912095 5.529145 5.034514 4.631186 6.371415 32 H 4.151308 3.350929 2.688886 2.656410 4.699027 33 H 3.476942 2.066191 1.092061 2.140740 3.711045 34 H 2.131643 1.092306 2.058514 3.457419 4.068467 35 H 1.087719 2.107453 3.333267 4.173655 3.540918 36 C 1.483399 2.636181 3.548611 3.954369 3.783631 37 C 2.526834 3.126868 3.660093 3.837306 4.287049 38 C 3.805869 4.514363 5.012969 5.040032 5.413938 39 C 4.304987 5.325628 6.024137 6.096994 6.027566 40 C 3.785611 5.056311 5.959257 6.168654 5.673118 41 C 2.501938 3.873184 4.879998 5.234342 4.611012 42 H 2.694336 4.140058 5.239785 5.673179 4.693990 43 H 4.647024 5.991696 6.950162 7.161876 6.453922 44 H 5.391892 6.392331 7.047962 7.051737 7.004624 45 H 4.672062 5.155621 5.449774 5.352326 6.039377 46 H 2.747302 2.814151 3.008163 3.135936 4.143689 6 7 8 9 10 6 C 0.000000 7 C 1.473456 0.000000 8 O 2.397792 1.216392 0.000000 9 O 2.335150 1.356524 2.255086 0.000000 10 C 3.659212 2.359984 2.636426 1.436472 0.000000 11 H 4.352665 3.240843 3.696652 2.020703 1.090456 12 H 4.047964 2.667306 2.666813 2.089083 1.093473 13 H 3.984674 2.653200 2.595065 2.088825 1.093097 14 C 2.543003 3.284990 4.487503 2.936852 4.256953 15 O 3.338215 3.866696 5.008385 3.295347 4.413444 16 O 3.201679 3.763885 4.962014 3.269670 4.470713 17 C 4.515905 4.844982 6.024457 4.020450 4.937314 18 H 5.112855 5.390894 6.522369 4.602678 5.426700 19 H 4.665171 4.695009 5.815343 3.633289 4.305330 20 H 5.091502 5.598552 6.804055 4.828817 5.793438 21 H 3.617908 5.032511 6.009846 5.385402 6.819478 22 C 3.779567 5.119932 5.882270 5.645542 6.983833 23 C 4.816744 6.139387 6.726440 6.832502 8.133649 24 C 5.849507 7.049260 7.565409 7.686315 8.899233 25 C 6.033365 7.091026 7.656104 7.533273 8.655524 26 C 5.236481 6.222737 6.917301 6.472050 7.580663 27 C 4.057396 5.175128 5.994264 5.434649 6.668678 28 H 3.708452 4.691538 5.632732 4.711048 5.920918 29 H 5.750947 6.561827 7.262691 6.629215 7.611654 30 H 7.010679 7.985732 8.490286 8.398765 9.443687 31 H 6.728655 7.922037 8.346998 8.645256 9.842728 32 H 5.066485 6.431239 6.945778 7.256202 8.579294 33 H 4.074340 5.464354 6.105868 6.268801 7.646649 34 H 3.677741 4.717698 4.927877 5.863825 7.038142 35 H 2.482130 2.894651 2.726400 4.220163 5.141215 36 C 2.974687 3.547863 3.408974 4.757076 5.678204 37 C 3.843865 4.638525 4.664615 5.698243 6.690224 38 C 4.959026 5.534385 5.416562 6.508167 7.330885 39 C 5.349100 5.559690 5.181510 6.518392 7.088951 40 C 4.754812 4.676727 4.074678 5.700695 6.127555 41 C 3.578139 3.572431 3.004774 4.754421 5.343071 42 H 3.492548 3.123857 2.269436 4.327848 4.744505 43 H 5.455132 5.106902 4.321716 6.044552 6.223789 44 H 6.362004 6.497176 6.079108 7.374625 7.837943 45 H 5.767048 6.456428 6.433830 7.355829 8.223872 46 H 3.989653 5.055447 5.288175 6.049383 7.189120 11 12 13 14 15 11 H 0.000000 12 H 1.795930 0.000000 13 H 1.795318 1.780030 0.000000 14 C 4.333020 4.928127 4.825842 0.000000 15 O 4.309522 5.273573 4.830923 1.215881 0.000000 16 O 4.426308 4.933406 5.275374 1.350912 2.256390 17 C 4.566782 5.444539 5.789585 2.354760 2.640719 18 H 5.047027 5.749101 6.381907 3.235251 3.701185 19 H 3.755297 4.890549 5.132349 2.665813 2.630321 20 H 5.395724 6.401224 6.552469 2.646362 2.641310 21 H 7.142277 7.319378 7.273390 2.985120 3.697645 22 C 7.415794 7.641362 7.109019 3.756422 3.994303 23 C 8.651055 8.748706 8.164531 5.147085 5.384098 24 C 9.384956 9.600527 8.797161 6.086643 6.085698 25 C 9.030350 9.474032 8.484674 5.945770 5.667940 26 C 7.852312 8.458627 7.466577 4.793872 4.368721 27 C 6.960890 7.481326 6.713422 3.528797 3.324988 28 H 6.095171 6.781693 6.043611 2.676498 2.278607 29 H 7.770747 8.569000 7.438502 5.069022 4.394392 30 H 9.795988 10.297364 9.189419 6.910344 6.524182 31 H 10.376758 10.507334 9.703294 7.126741 7.165679 32 H 9.169011 9.084413 8.656464 5.663853 6.088699 33 H 8.228749 7.883886 8.057304 4.736016 5.672769 34 H 7.853192 7.070406 7.314265 5.447509 6.426140 35 H 6.097705 5.115597 5.261859 4.944975 5.792043 36 C 6.579890 6.001135 5.467472 5.140593 5.622141 37 C 7.494527 7.155174 6.430701 5.533862 5.849831 38 C 8.117728 7.859820 6.882088 6.528565 6.640902 39 C 7.924464 7.567268 6.471926 7.111540 7.173103 40 C 7.050117 6.475026 5.495766 6.800917 6.975562 41 C 6.320637 5.597790 4.916807 5.852545 6.226150 42 H 5.788586 4.828775 4.350690 5.894935 6.351512 43 H 7.152101 6.504486 5.465448 7.509418 7.636798 44 H 8.634381 8.347959 7.123685 8.008149 7.959501 45 H 8.946845 8.816184 7.778535 7.061161 7.081538 46 H 7.922438 7.679210 7.055767 5.353190 5.714151 16 17 18 19 20 16 O 0.000000 17 C 1.437698 0.000000 18 H 2.021565 1.090403 0.000000 19 H 2.089638 1.093187 1.794738 0.000000 20 H 2.090760 1.093327 1.796287 1.779849 0.000000 21 H 3.451892 4.546053 5.075968 5.312586 4.431154 22 C 4.796968 5.869889 6.652487 6.342161 5.714745 23 C 6.151633 7.255844 8.002622 7.748271 7.081488 24 C 7.206267 8.203128 9.034970 8.603228 7.939350 25 C 7.169972 7.999625 8.930697 8.270100 7.659509 26 C 6.053331 6.775572 7.753658 6.976163 6.426088 27 C 4.751426 5.591792 6.521680 5.889732 5.329529 28 H 3.936902 4.650117 5.634114 4.868933 4.395895 29 H 6.344834 6.882641 7.917004 6.948420 6.479389 30 H 8.158716 8.920684 9.881288 9.134705 8.537824 31 H 8.215962 9.244985 10.049076 9.669230 8.982442 32 H 6.523611 7.717723 8.359437 8.290390 7.610821 33 H 5.008887 6.313017 6.618086 7.072838 6.457447 34 H 5.771015 7.200229 7.494930 7.741870 7.624687 35 H 5.398362 6.781765 7.182102 7.004670 7.406458 36 C 6.051591 7.371207 8.032149 7.507509 7.775825 37 C 6.595665 7.867985 8.616630 8.057247 8.091905 38 C 7.688939 8.876134 9.699249 8.958876 9.054513 39 C 8.251621 9.398568 10.221632 9.339696 9.679893 40 C 7.817908 8.979849 9.729428 8.860206 9.409801 41 C 6.745651 7.984219 8.650275 7.946234 8.486888 42 H 6.629293 7.841860 8.422915 7.747301 8.467418 43 H 8.485713 9.587344 10.323817 9.367849 10.075520 44 H 9.190437 10.280272 11.141394 10.167252 10.524319 45 H 8.268639 9.409717 10.268995 9.531030 9.472869 46 H 6.387481 7.663251 8.393465 7.981739 7.783288 21 22 23 24 25 21 H 0.000000 22 C 2.207903 0.000000 23 C 3.224649 1.408219 0.000000 24 C 4.459607 2.440812 1.394809 0.000000 25 C 4.900327 2.820768 2.416662 1.394988 0.000000 26 C 4.301843 2.427858 2.776458 2.408233 1.395762 27 C 3.009048 1.402757 2.412831 2.793354 2.426660 28 H 3.033956 2.159550 3.400645 3.875925 3.401211 29 H 5.085683 3.405963 3.863163 3.395548 2.155646 30 H 5.969320 3.907537 3.403654 2.158473 1.086777 31 H 5.315403 3.420196 2.150686 1.086968 2.158477 32 H 3.390269 2.157530 1.084392 2.148086 3.396130 33 H 2.375295 3.316998 3.565347 4.945899 5.890065 34 H 4.110390 4.408549 4.541462 5.784724 6.727574 35 H 4.951240 4.889670 5.347279 6.396346 6.973353 36 C 4.985434 3.955948 4.144891 4.841129 5.301517 37 C 4.923015 3.369592 3.191575 3.626666 4.144705 38 C 6.105788 4.279626 3.927923 3.869509 4.147149 39 C 7.153707 5.446283 5.266804 5.202761 5.298013 40 C 7.195195 5.819963 5.888153 6.102827 6.230524 41 C 6.224828 5.189168 5.427050 5.953470 6.229372 42 H 6.578033 5.852354 6.243710 6.888717 7.150239 43 H 8.162751 6.842100 6.958847 7.132032 7.173470 44 H 8.097770 6.270535 6.005663 5.721134 5.684973 45 H 6.378792 4.358639 3.745928 3.328492 3.584343 46 H 4.208072 2.591727 2.190783 2.804341 3.573884 26 27 28 29 30 26 C 0.000000 27 C 1.394546 0.000000 28 H 2.145449 1.082904 0.000000 29 H 1.086929 2.145350 2.456504 0.000000 30 H 2.159260 3.410854 4.295760 2.488561 0.000000 31 H 3.398001 3.880273 4.962855 4.300567 2.493019 32 H 3.860668 3.396185 4.299932 4.947235 4.295549 33 H 5.742546 4.614289 4.942804 6.712511 6.934313 34 H 6.633358 5.590279 5.888103 7.562539 7.711921 35 H 6.620325 5.621108 5.669096 7.330627 7.899075 36 C 5.137376 4.497002 4.802140 5.829340 6.095039 37 C 4.259459 3.906523 4.490412 5.029383 4.865429 38 C 4.452232 4.512982 5.144847 5.056473 4.584403 39 C 5.448716 5.518619 5.975024 5.866065 5.629887 40 C 6.143137 5.938205 6.198663 6.545487 6.705239 41 C 6.004684 5.491710 5.666894 6.523562 6.900554 42 H 6.795941 6.148903 6.170100 7.271675 7.865064 43 H 7.038041 6.870024 7.045837 7.336243 7.581334 44 H 5.934724 6.217501 6.695492 6.232138 5.818997 45 H 4.187544 4.536061 5.317224 4.793336 3.838029 46 H 3.810135 3.395768 4.135010 4.733922 4.400143 31 32 33 34 35 31 H 0.000000 32 H 2.467208 0.000000 33 H 5.459165 3.002854 0.000000 34 H 6.198043 3.951753 2.260333 0.000000 35 H 6.975135 5.166386 4.073717 2.340496 0.000000 36 C 5.370937 4.196521 4.523882 3.321438 2.173580 37 C 4.063573 3.335246 4.598204 3.880806 3.436990 38 C 4.132839 4.209114 5.931540 5.215136 4.595152 39 C 5.473891 5.560862 6.988884 5.963970 4.846735 40 C 6.496815 6.115602 6.945581 5.623571 4.050305 41 C 6.455021 5.553691 5.851934 4.419852 2.670842 42 H 7.440448 6.334725 6.170921 4.570060 2.435596 43 H 7.516059 7.202474 7.936259 6.502033 4.727679 44 H 5.887119 6.349165 8.002034 7.019301 5.913107 45 H 3.406580 4.084367 6.291897 5.856859 5.542228 46 H 3.257835 2.257241 3.859787 3.599952 3.783809 36 37 38 39 40 36 C 0.000000 37 C 1.403123 0.000000 38 C 2.435978 1.393911 0.000000 39 C 2.821800 2.417953 1.394673 0.000000 40 C 2.434294 2.780384 2.409253 1.397391 0.000000 41 C 1.408292 2.410425 2.786515 2.421931 1.391974 42 H 2.154121 3.391317 3.868892 3.402474 2.150467 43 H 3.413791 3.867321 3.397057 2.157955 1.087025 44 H 3.908736 3.404754 2.158889 1.086937 2.160377 45 H 3.412968 2.146707 1.087052 2.159403 3.399936 46 H 2.152956 1.078358 2.136986 3.387788 3.858505 41 42 43 44 45 41 C 0.000000 42 H 1.083313 0.000000 43 H 2.145911 2.469561 0.000000 44 H 3.406784 4.300107 2.490702 0.000000 45 H 3.873431 4.955572 4.303469 2.495468 0.000000 46 H 3.392768 4.288896 4.945387 4.285742 2.450152 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.466818 1.389567 1.755960 2 6 0 0.610015 0.282397 2.698480 3 6 0 0.491616 -1.059856 2.565510 4 6 0 0.239418 -1.883489 1.395479 5 6 0 -1.443802 -0.608092 0.494815 6 6 0 -1.295030 0.671028 0.636609 7 6 0 -2.040435 1.809845 0.072217 8 8 0 -1.703962 2.977591 0.124798 9 8 0 -3.068902 1.385117 -0.703681 10 6 0 -3.786515 2.421066 -1.393095 11 1 0 -4.552953 1.905442 -1.972577 12 1 0 -4.242873 3.112975 -0.679874 13 1 0 -3.116769 2.979797 -2.051974 14 6 0 -2.404935 -1.439138 -0.247797 15 8 0 -2.329075 -1.744688 -1.422212 16 8 0 -3.521379 -1.625172 0.489703 17 6 0 -4.596772 -2.297670 -0.187240 18 1 0 -5.394340 -2.383422 0.551347 19 1 0 -4.932585 -1.714617 -1.048830 20 1 0 -4.278935 -3.286370 -0.529026 21 1 0 -0.439971 -2.707791 1.607029 22 6 0 1.248263 -2.106540 0.317377 23 6 0 2.603770 -2.156849 0.695729 24 6 0 3.605532 -2.399080 -0.244105 25 6 0 3.274345 -2.581412 -1.586886 26 6 0 1.935062 -2.517731 -1.974723 27 6 0 0.929936 -2.280005 -1.037725 28 1 0 -0.099536 -2.211725 -1.366675 29 1 0 1.666210 -2.633986 -3.021441 30 1 0 4.051614 -2.763508 -2.324300 31 1 0 4.643318 -2.442929 0.076171 32 1 0 2.871882 -1.994001 1.733757 33 1 0 0.477539 -1.614879 3.505908 34 1 0 0.688939 0.624063 3.732969 35 1 0 -0.113078 2.197309 2.196875 36 6 0 1.446009 1.822923 0.729383 37 6 0 2.521632 1.013139 0.334365 38 6 0 3.438434 1.448388 -0.621156 39 6 0 3.294509 2.703310 -1.212399 40 6 0 2.217691 3.513611 -0.842835 41 6 0 1.299082 3.078155 0.108021 42 1 0 0.438849 3.689463 0.352700 43 1 0 2.083745 4.487052 -1.307692 44 1 0 4.006035 3.043906 -1.960168 45 1 0 4.260562 0.796571 -0.905623 46 1 0 2.641041 0.032468 0.766665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2506549 0.1869131 0.1366256 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2288.4213817304 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.30D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005046 -0.003381 -0.001084 Ang= -0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.10682780 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.036786449 -0.030509855 -0.007866252 2 6 -0.010381254 0.005657210 -0.003681364 3 6 0.005505284 0.006576137 0.009724340 4 6 0.000219578 -0.028502869 -0.035356425 5 6 -0.003866267 0.029178652 0.020861433 6 6 -0.018615237 0.020832032 0.016275629 7 6 0.008835651 0.014665012 -0.008408375 8 8 -0.005364609 -0.008811610 0.003966821 9 8 -0.002802999 -0.005277202 0.002151350 10 6 -0.000086937 0.000139034 0.000347226 11 1 -0.000063268 -0.000067542 0.000006080 12 1 -0.000001467 -0.000152367 -0.000258389 13 1 0.000014796 0.000153787 0.000120281 14 6 -0.010297535 -0.014872583 -0.022591242 15 8 0.002977338 0.007525084 0.010246249 16 8 0.002400010 0.001416118 0.009027224 17 6 -0.000167098 0.000288650 0.000267936 18 1 0.000070419 0.000038122 0.000185391 19 1 -0.000332226 0.000375947 -0.000132432 20 1 0.000233311 -0.000303944 -0.000011259 21 1 0.002950584 0.004736033 0.003497092 22 6 -0.005370160 -0.000561630 -0.001233481 23 6 0.004512022 0.001009737 0.002545673 24 6 0.000665822 0.000056096 0.001615042 25 6 -0.000282508 0.000083842 0.000088927 26 6 0.000279598 -0.000723723 -0.000989520 27 6 0.002501923 0.000165091 0.003309345 28 1 0.000198364 -0.001061909 -0.000810246 29 1 0.000072590 -0.000045841 0.000275666 30 1 0.000033653 -0.000056833 0.000062773 31 1 -0.000086575 0.000048961 -0.000029984 32 1 -0.000104516 -0.000179545 0.002121301 33 1 -0.000526119 -0.003672595 -0.000914211 34 1 0.001049431 -0.003356791 0.000019136 35 1 -0.005840056 0.006518520 -0.002286585 36 6 0.006353920 -0.003015119 0.000302755 37 6 -0.003662062 0.001823486 -0.001680851 38 6 -0.000175848 -0.000934705 0.000840914 39 6 -0.000208929 -0.000169446 -0.000689673 40 6 0.000476949 -0.000142142 -0.000405767 41 6 -0.002750348 0.000151775 0.000123225 42 1 -0.001507584 0.000809292 0.000327585 43 1 -0.000145398 0.000069738 0.000030556 44 1 -0.000180562 0.000068945 0.000002523 45 1 -0.000025027 -0.000211473 -0.000058673 46 1 -0.003293101 0.000242422 -0.000937744 ------------------------------------------------------------------- Cartesian Forces: Max 0.036786449 RMS 0.008091339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032969522 RMS 0.004166351 Search for a saddle point. Step number 9 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03241 -0.00316 0.00901 0.01055 0.01071 Eigenvalues --- 0.01182 0.01197 0.01206 0.01485 0.01561 Eigenvalues --- 0.01624 0.01712 0.01751 0.01933 0.02004 Eigenvalues --- 0.02044 0.02081 0.02092 0.02108 0.02113 Eigenvalues --- 0.02131 0.02135 0.02140 0.02148 0.02149 Eigenvalues --- 0.02150 0.02151 0.02156 0.02158 0.02164 Eigenvalues --- 0.02226 0.02294 0.02361 0.02426 0.04528 Eigenvalues --- 0.04748 0.05228 0.05493 0.05802 0.07504 Eigenvalues --- 0.07850 0.08890 0.09710 0.10163 0.10172 Eigenvalues --- 0.10637 0.10642 0.14529 0.15841 0.15916 Eigenvalues --- 0.15974 0.15996 0.15996 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16018 0.17050 0.20071 0.21989 0.21999 Eigenvalues --- 0.22000 0.22010 0.22906 0.23215 0.23424 Eigenvalues --- 0.24015 0.24321 0.24511 0.24772 0.24914 Eigenvalues --- 0.24995 0.25000 0.25001 0.25015 0.30049 Eigenvalues --- 0.31321 0.32002 0.33226 0.34302 0.34423 Eigenvalues --- 0.34443 0.34444 0.34452 0.34455 0.34753 Eigenvalues --- 0.34756 0.34777 0.34778 0.34864 0.34948 Eigenvalues --- 0.35072 0.35149 0.35152 0.35175 0.35181 Eigenvalues --- 0.35182 0.35188 0.35211 0.35368 0.35439 Eigenvalues --- 0.37316 0.39796 0.40040 0.41256 0.41574 Eigenvalues --- 0.41814 0.42031 0.42774 0.45291 0.45301 Eigenvalues --- 0.45873 0.46281 0.46399 0.46460 0.46523 Eigenvalues --- 0.46792 0.54131 0.54986 0.55198 0.64266 Eigenvalues --- 0.96751 0.97830 Eigenvectors required to have negative eigenvalues: R9 R2 D17 D18 D39 1 -0.62035 -0.55320 -0.18155 -0.17530 0.15702 D40 D28 D25 D6 D15 1 0.14413 0.13694 0.12281 -0.12034 -0.10976 RFO step: Lambda0=3.162489870D-02 Lambda=-2.73901664D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.766 Iteration 1 RMS(Cart)= 0.24715085 RMS(Int)= 0.02022388 Iteration 2 RMS(Cart)= 0.06837330 RMS(Int)= 0.00223066 Iteration 3 RMS(Cart)= 0.00370083 RMS(Int)= 0.00088605 Iteration 4 RMS(Cart)= 0.00000873 RMS(Int)= 0.00088604 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76099 0.00294 0.00000 -0.01137 -0.01090 2.75009 R2 4.17170 -0.03297 0.00000 0.13432 0.13431 4.30600 R3 2.05549 0.00037 0.00000 0.00063 0.00063 2.05613 R4 2.80322 -0.00045 0.00000 -0.01925 -0.01925 2.78396 R5 2.55871 0.00935 0.00000 0.01890 0.01928 2.57799 R6 2.06416 -0.00031 0.00000 0.00035 0.00035 2.06451 R7 2.74560 0.00169 0.00000 -0.02170 -0.02164 2.72396 R8 2.06370 -0.00003 0.00000 0.00123 0.00123 2.06493 R9 4.33858 -0.03258 0.00000 0.17852 0.17820 4.51679 R10 2.05780 0.00079 0.00000 0.00004 0.00004 2.05785 R11 2.82185 -0.00201 0.00000 -0.02878 -0.02878 2.79307 R12 2.44819 -0.00700 0.00000 -0.02639 -0.02677 2.42142 R13 2.78110 -0.00186 0.00000 -0.01390 -0.01390 2.76720 R14 2.78443 0.00147 0.00000 0.00046 0.00046 2.78489 R15 2.29865 -0.00025 0.00000 -0.00192 -0.00192 2.29672 R16 2.56346 0.00009 0.00000 0.00178 0.00178 2.56523 R17 2.71454 -0.00022 0.00000 -0.00066 -0.00066 2.71388 R18 2.06066 -0.00002 0.00000 0.00007 0.00007 2.06074 R19 2.06636 0.00011 0.00000 0.00039 0.00039 2.06676 R20 2.06565 0.00002 0.00000 0.00022 0.00022 2.06588 R21 2.29768 0.00011 0.00000 0.00149 0.00149 2.29917 R22 2.55285 0.00151 0.00000 0.00615 0.00615 2.55901 R23 2.71685 -0.00041 0.00000 -0.00199 -0.00199 2.71487 R24 2.06056 0.00003 0.00000 0.00020 0.00020 2.06076 R25 2.06582 -0.00001 0.00000 0.00004 0.00004 2.06586 R26 2.06609 0.00005 0.00000 0.00027 0.00027 2.06635 R27 2.66115 0.00052 0.00000 0.00335 0.00335 2.66450 R28 2.65083 0.00068 0.00000 0.00297 0.00298 2.65381 R29 2.63581 -0.00011 0.00000 0.00112 0.00112 2.63693 R30 2.04920 0.00129 0.00000 -0.00054 -0.00054 2.04867 R31 2.63614 0.00040 0.00000 0.00181 0.00180 2.63795 R32 2.05407 0.00006 0.00000 -0.00019 -0.00019 2.05388 R33 2.63761 0.00064 0.00000 0.00338 0.00338 2.64099 R34 2.05371 -0.00005 0.00000 -0.00024 -0.00024 2.05347 R35 2.63531 -0.00040 0.00000 -0.00266 -0.00266 2.63265 R36 2.05400 -0.00011 0.00000 -0.00040 -0.00040 2.05359 R37 2.04639 0.00128 0.00000 0.00558 0.00558 2.05197 R38 2.65152 -0.00251 0.00000 0.00121 0.00123 2.65275 R39 2.66129 0.00135 0.00000 0.00484 0.00486 2.66614 R40 2.63411 -0.00070 0.00000 -0.00285 -0.00285 2.63126 R41 2.03780 -0.00192 0.00000 -0.00439 -0.00439 2.03341 R42 2.63555 0.00039 0.00000 0.00255 0.00253 2.63808 R43 2.05423 -0.00021 0.00000 0.00014 0.00014 2.05437 R44 2.64069 -0.00079 0.00000 -0.00113 -0.00115 2.63954 R45 2.05401 0.00003 0.00000 0.00004 0.00004 2.05406 R46 2.63045 -0.00019 0.00000 -0.00055 -0.00055 2.62990 R47 2.05418 0.00001 0.00000 -0.00019 -0.00019 2.05399 R48 2.04716 -0.00026 0.00000 -0.00251 -0.00251 2.04465 A1 1.73014 -0.00535 0.00000 -0.02243 -0.02197 1.70817 A2 1.93210 -0.00043 0.00000 -0.01825 -0.01864 1.91346 A3 2.21820 0.00655 0.00000 0.06398 0.06394 2.28214 A4 1.59255 0.00377 0.00000 -0.01348 -0.01393 1.57863 A5 1.84524 0.00365 0.00000 -0.00210 -0.00267 1.84257 A6 1.99929 -0.00760 0.00000 -0.03105 -0.03106 1.96823 A7 2.31759 0.00026 0.00000 0.04332 0.04334 2.36092 A8 1.96168 0.00007 0.00000 -0.02757 -0.02950 1.93218 A9 1.99259 -0.00093 0.00000 -0.02991 -0.03185 1.96075 A10 2.28660 -0.00064 0.00000 0.03028 0.02990 2.31650 A11 2.00466 -0.00101 0.00000 -0.02558 -0.02710 1.97757 A12 1.98572 0.00118 0.00000 -0.01437 -0.01598 1.96974 A13 1.69941 -0.00559 0.00000 -0.03080 -0.02990 1.66951 A14 1.96164 0.00039 0.00000 0.00815 0.00618 1.96782 A15 2.15174 0.00675 0.00000 0.06507 0.06394 2.21569 A16 1.61012 0.00193 0.00000 -0.05092 -0.05162 1.55850 A17 1.87032 0.00507 0.00000 -0.01880 -0.01815 1.85217 A18 2.03610 -0.00828 0.00000 -0.02278 -0.02511 2.01099 A19 2.00573 0.00764 0.00000 0.00879 0.00807 2.01380 A20 1.94235 -0.00758 0.00000 -0.04629 -0.04605 1.89630 A21 2.32919 0.00030 0.00000 0.03934 0.03967 2.36887 A22 2.05840 0.00492 0.00000 0.00047 0.00011 2.05851 A23 1.92453 -0.00257 0.00000 -0.01955 -0.01934 1.90519 A24 2.29573 -0.00208 0.00000 0.01888 0.01904 2.31476 A25 2.19627 0.00181 0.00000 0.02018 0.01839 2.21467 A26 1.93976 0.00068 0.00000 -0.00308 -0.00488 1.93487 A27 2.13533 -0.00071 0.00000 -0.00112 -0.00295 2.13239 A28 2.01248 -0.00030 0.00000 -0.00329 -0.00329 2.00919 A29 1.83917 0.00002 0.00000 -0.00005 -0.00006 1.83911 A30 1.93027 0.00049 0.00000 0.00219 0.00219 1.93247 A31 1.93032 -0.00038 0.00000 -0.00064 -0.00064 1.92968 A32 1.93102 -0.00016 0.00000 -0.00083 -0.00083 1.93019 A33 1.93053 0.00007 0.00000 -0.00025 -0.00025 1.93028 A34 1.90227 -0.00002 0.00000 -0.00040 -0.00040 1.90187 A35 2.20006 -0.00272 0.00000 -0.00341 -0.01018 2.18987 A36 1.91986 0.00307 0.00000 0.02080 0.01401 1.93388 A37 2.14631 0.00242 0.00000 0.01978 0.01298 2.15929 A38 2.01035 -0.00034 0.00000 -0.00168 -0.00168 2.00867 A39 1.83897 0.00007 0.00000 -0.00001 -0.00001 1.83896 A40 1.92986 -0.00089 0.00000 -0.00391 -0.00391 1.92595 A41 1.93130 0.00069 0.00000 0.00425 0.00425 1.93555 A42 1.92955 0.00031 0.00000 0.00098 0.00098 1.93052 A43 1.93186 -0.00023 0.00000 -0.00110 -0.00110 1.93076 A44 1.90205 0.00005 0.00000 -0.00021 -0.00020 1.90185 A45 2.05067 0.00305 0.00000 0.01951 0.01947 2.07014 A46 2.16834 -0.00321 0.00000 -0.02247 -0.02250 2.14583 A47 2.06413 0.00012 0.00000 0.00284 0.00285 2.06698 A48 2.11355 -0.00012 0.00000 -0.00329 -0.00334 2.11021 A49 2.08267 -0.00001 0.00000 -0.00045 -0.00052 2.08215 A50 2.08691 0.00014 0.00000 0.00395 0.00387 2.09078 A51 2.09530 -0.00015 0.00000 -0.00006 -0.00006 2.09523 A52 2.08769 0.00005 0.00000 -0.00032 -0.00033 2.08735 A53 2.10020 0.00010 0.00000 0.00039 0.00038 2.10058 A54 2.08210 0.00040 0.00000 0.00277 0.00276 2.08486 A55 2.10046 -0.00018 0.00000 -0.00092 -0.00094 2.09952 A56 2.10060 -0.00021 0.00000 -0.00179 -0.00180 2.09880 A57 2.10909 -0.00034 0.00000 -0.00225 -0.00225 2.10684 A58 2.09445 0.00021 0.00000 0.00150 0.00149 2.09595 A59 2.07945 0.00014 0.00000 0.00066 0.00065 2.08009 A60 2.10203 0.00010 0.00000 0.00025 0.00020 2.10223 A61 2.09599 -0.00010 0.00000 -0.00247 -0.00255 2.09344 A62 2.08500 -0.00001 0.00000 0.00185 0.00177 2.08676 A63 2.13206 0.00621 0.00000 0.03129 0.03106 2.16312 A64 2.09077 -0.00517 0.00000 -0.02574 -0.02594 2.06483 A65 2.06028 -0.00100 0.00000 -0.00513 -0.00527 2.05501 A66 2.11412 0.00070 0.00000 0.00166 0.00169 2.11581 A67 2.09079 -0.00099 0.00000 0.00235 0.00233 2.09312 A68 2.07823 0.00030 0.00000 -0.00397 -0.00399 2.07424 A69 2.09866 0.00050 0.00000 0.00211 0.00210 2.10076 A70 2.08241 -0.00029 0.00000 -0.00282 -0.00282 2.07959 A71 2.10208 -0.00020 0.00000 0.00074 0.00074 2.10282 A72 2.08193 -0.00050 0.00000 -0.00097 -0.00101 2.08092 A73 2.10139 0.00029 0.00000 0.00105 0.00105 2.10244 A74 2.09981 0.00022 0.00000 0.00003 0.00002 2.09983 A75 2.10342 -0.00050 0.00000 -0.00177 -0.00178 2.10164 A76 2.09570 0.00024 0.00000 0.00097 0.00097 2.09667 A77 2.08397 0.00026 0.00000 0.00086 0.00086 2.08484 A78 2.10758 0.00086 0.00000 0.00453 0.00456 2.11214 A79 2.07848 -0.00024 0.00000 -0.00119 -0.00121 2.07728 A80 2.09647 -0.00061 0.00000 -0.00347 -0.00350 2.09296 D1 0.70887 -0.00292 0.00000 -0.01884 -0.01903 0.68984 D2 -2.25820 0.00183 0.00000 0.09397 0.09367 -2.16453 D3 2.36405 -0.00102 0.00000 -0.04582 -0.04567 2.31838 D4 -0.60302 0.00374 0.00000 0.06699 0.06703 -0.53599 D5 -1.34627 -0.00674 0.00000 -0.03195 -0.03181 -1.37808 D6 1.96985 -0.00198 0.00000 0.08086 0.08089 2.05074 D7 -0.55645 -0.00078 0.00000 0.02625 0.02620 -0.53025 D8 2.67550 -0.00334 0.00000 0.02715 0.02707 2.70256 D9 -2.49724 -0.00057 0.00000 0.04916 0.04897 -2.44827 D10 0.73471 -0.00313 0.00000 0.05006 0.04984 0.78455 D11 1.76190 0.00562 0.00000 0.08650 0.08633 1.84823 D12 -1.28934 0.00306 0.00000 0.08740 0.08720 -1.20213 D13 0.26404 -0.00131 0.00000 0.28079 0.28118 0.54523 D14 -2.89107 0.00173 0.00000 0.31784 0.31832 -2.57275 D15 -1.73968 -0.00157 0.00000 0.27239 0.27201 -1.46767 D16 1.38840 0.00147 0.00000 0.30944 0.30914 1.69754 D17 2.81864 -0.00506 0.00000 0.30008 0.29994 3.11859 D18 -0.33647 -0.00202 0.00000 0.33713 0.33708 0.00061 D19 0.06180 0.00086 0.00000 0.02019 0.02016 0.08197 D20 -2.95099 0.00566 0.00000 0.12194 0.12148 -2.82951 D21 3.02650 -0.00387 0.00000 -0.09381 -0.09352 2.93298 D22 0.01371 0.00092 0.00000 0.00794 0.00780 0.02151 D23 -0.77956 0.00294 0.00000 0.00732 0.00731 -0.77226 D24 -2.44667 0.00315 0.00000 0.07483 0.07549 -2.37119 D25 1.24774 0.00816 0.00000 -0.01095 -0.01173 1.23602 D26 2.23433 -0.00194 0.00000 -0.09425 -0.09433 2.14000 D27 0.56722 -0.00173 0.00000 -0.02675 -0.02616 0.54107 D28 -2.02154 0.00328 0.00000 -0.11252 -0.11337 -2.13492 D29 0.63923 -0.00051 0.00000 -0.03410 -0.03415 0.60507 D30 -2.60302 0.00249 0.00000 -0.01585 -0.01639 -2.61941 D31 2.61014 -0.00035 0.00000 -0.03684 -0.03648 2.57366 D32 -0.63211 0.00265 0.00000 -0.01860 -0.01872 -0.65083 D33 -1.59918 -0.00740 0.00000 -0.08427 -0.08391 -1.68309 D34 1.44176 -0.00439 0.00000 -0.06602 -0.06615 1.37561 D35 0.58902 0.00341 0.00000 -0.03219 -0.03225 0.55677 D36 -2.56316 -0.00056 0.00000 -0.04537 -0.04542 -2.60858 D37 2.53165 0.00411 0.00000 -0.05052 -0.05102 2.48064 D38 -0.62053 0.00013 0.00000 -0.06370 -0.06418 -0.68471 D39 -1.97827 0.00587 0.00000 -0.13171 -0.13118 -2.10945 D40 1.15273 0.00189 0.00000 -0.14489 -0.14434 1.00839 D41 -0.03780 0.00092 0.00000 0.01022 0.01030 -0.02750 D42 2.99047 0.00424 0.00000 0.00636 0.00640 2.99687 D43 -3.05006 -0.00253 0.00000 -0.00608 -0.00642 -3.05647 D44 -0.02179 0.00079 0.00000 -0.00994 -0.01032 -0.03210 D45 -1.54410 0.00619 0.00000 0.06305 0.06253 -1.48157 D46 1.79078 -0.00984 0.00000 -0.14909 -0.14841 1.64237 D47 1.47162 0.01036 0.00000 0.08171 0.08103 1.55266 D48 -1.47668 -0.00566 0.00000 -0.13043 -0.12991 -1.60659 D49 0.08147 -0.00555 0.00000 0.00177 0.00145 0.08292 D50 3.06064 0.00654 0.00000 0.11019 0.11044 -3.11211 D51 -2.95343 -0.00905 0.00000 0.00460 0.00435 -2.94908 D52 0.02574 0.00304 0.00000 0.11302 0.11334 0.13908 D53 -3.05165 -0.00566 0.00000 -0.03549 -0.03498 -3.08664 D54 -0.06586 0.00621 0.00000 0.07083 0.07033 0.00446 D55 3.12429 -0.00002 0.00000 0.00187 0.00187 3.12616 D56 -1.07156 0.00005 0.00000 0.00201 0.00201 -1.06954 D57 1.03751 0.00009 0.00000 0.00254 0.00254 1.04005 D58 3.02595 0.00715 0.00000 0.09045 0.09155 3.11750 D59 0.07055 -0.00760 0.00000 -0.11083 -0.11193 -0.04138 D60 3.11801 0.00005 0.00000 0.00207 0.00207 3.12008 D61 -1.07993 -0.00001 0.00000 0.00117 0.00117 -1.07876 D62 1.02924 -0.00009 0.00000 0.00113 0.00113 1.03037 D63 3.10966 -0.00265 0.00000 0.00162 0.00145 3.11112 D64 -0.04319 -0.00148 0.00000 0.02264 0.02248 -0.02072 D65 -0.02199 0.00110 0.00000 0.01416 0.01418 -0.00781 D66 3.10834 0.00227 0.00000 0.03518 0.03520 -3.13965 D67 -3.11266 0.00239 0.00000 0.00091 0.00077 -3.11189 D68 0.04875 0.00273 0.00000 0.02279 0.02265 0.07140 D69 0.01827 -0.00159 0.00000 -0.01227 -0.01228 0.00599 D70 -3.10351 -0.00125 0.00000 0.00961 0.00960 -3.09391 D71 0.01272 0.00002 0.00000 -0.00643 -0.00645 0.00627 D72 -3.13069 0.00009 0.00000 0.00188 0.00189 -3.12880 D73 -3.11758 -0.00115 0.00000 -0.02746 -0.02755 3.13805 D74 0.02219 -0.00108 0.00000 -0.01916 -0.01921 0.00298 D75 0.00064 -0.00067 0.00000 -0.00341 -0.00340 -0.00276 D76 3.13409 -0.00005 0.00000 0.00459 0.00461 3.13870 D77 -3.13912 -0.00073 0.00000 -0.01178 -0.01180 3.13227 D78 -0.00567 -0.00012 0.00000 -0.00378 -0.00380 -0.00947 D79 -0.00424 0.00017 0.00000 0.00520 0.00522 0.00098 D80 3.11560 0.00076 0.00000 0.00032 0.00030 3.11590 D81 -3.13769 -0.00045 0.00000 -0.00280 -0.00279 -3.14047 D82 -0.01785 0.00015 0.00000 -0.00768 -0.00770 -0.02555 D83 -0.00547 0.00099 0.00000 0.00282 0.00279 -0.00268 D84 3.11644 0.00065 0.00000 -0.01897 -0.01906 3.09738 D85 -3.12549 0.00039 0.00000 0.00765 0.00766 -3.11784 D86 -0.00359 0.00005 0.00000 -0.01414 -0.01420 -0.01778 D87 -3.12814 0.00122 0.00000 0.02132 0.02185 -3.10629 D88 0.02398 0.00028 0.00000 0.01665 0.01706 0.04105 D89 0.02674 -0.00174 0.00000 -0.01495 -0.01493 0.01181 D90 -3.10432 -0.00268 0.00000 -0.01962 -0.01972 -3.12404 D91 3.12419 -0.00115 0.00000 -0.02031 -0.01969 3.10451 D92 -0.05619 -0.00081 0.00000 -0.02453 -0.02401 -0.08020 D93 -0.03037 0.00183 0.00000 0.01552 0.01542 -0.01495 D94 3.07243 0.00217 0.00000 0.01130 0.01109 3.08353 D95 -0.00820 0.00054 0.00000 0.00330 0.00341 -0.00479 D96 -3.14112 0.00015 0.00000 -0.00045 -0.00044 -3.14156 D97 3.12293 0.00147 0.00000 0.00798 0.00819 3.13112 D98 -0.00999 0.00107 0.00000 0.00423 0.00433 -0.00565 D99 -0.00738 0.00055 0.00000 0.00790 0.00786 0.00047 D100 -3.13803 -0.00026 0.00000 -0.00288 -0.00293 -3.14096 D101 3.12544 0.00095 0.00000 0.01168 0.01174 3.13718 D102 -0.00521 0.00014 0.00000 0.00090 0.00096 -0.00425 D103 0.00368 -0.00045 0.00000 -0.00725 -0.00730 -0.00362 D104 -3.12363 -0.00097 0.00000 -0.01239 -0.01234 -3.13596 D105 3.13434 0.00036 0.00000 0.00352 0.00347 3.13781 D106 0.00703 -0.00016 0.00000 -0.00161 -0.00156 0.00547 D107 0.01559 -0.00076 0.00000 -0.00460 -0.00449 0.01110 D108 -3.08681 -0.00111 0.00000 -0.00039 -0.00018 -3.08699 D109 -3.14019 -0.00025 0.00000 0.00051 0.00051 -3.13967 D110 0.04060 -0.00060 0.00000 0.00472 0.00482 0.04542 Item Value Threshold Converged? Maximum Force 0.032970 0.000450 NO RMS Force 0.004166 0.000300 NO Maximum Displacement 1.633737 0.001800 NO RMS Displacement 0.289698 0.001200 NO Predicted change in Energy=-1.471127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147612 0.104597 0.058797 2 6 0 -0.058601 0.037875 1.509823 3 6 0 0.958874 0.008393 2.418090 4 6 0 2.390083 0.119587 2.287379 5 6 0 2.568189 -1.336958 0.400657 6 6 0 1.589295 -1.288783 -0.424772 7 6 0 1.377368 -1.881449 -1.757298 8 8 0 0.482215 -1.621781 -2.537302 9 8 0 2.375860 -2.747975 -2.065280 10 6 0 2.297685 -3.326743 -3.377288 11 1 0 3.171689 -3.973565 -3.460476 12 1 0 1.377548 -3.907061 -3.490060 13 1 0 2.322082 -2.546905 -4.143040 14 6 0 3.874818 -1.996843 0.440209 15 8 0 4.912106 -1.535879 0.002230 16 8 0 3.787848 -3.199335 1.056828 17 6 0 5.015965 -3.942161 1.119230 18 1 0 4.772572 -4.858058 1.658763 19 1 0 5.372696 -4.172218 0.111799 20 1 0 5.787444 -3.376555 1.648929 21 1 0 2.925998 -0.614225 2.887514 22 6 0 3.159075 1.333794 1.942537 23 6 0 2.662239 2.587363 2.354607 24 6 0 3.367521 3.761180 2.086513 25 6 0 4.578962 3.706306 1.395098 26 6 0 5.077317 2.468685 0.979065 27 6 0 4.377945 1.293797 1.246183 28 1 0 4.761328 0.346734 0.878521 29 1 0 6.007284 2.416108 0.419290 30 1 0 5.130166 4.618169 1.181823 31 1 0 2.970696 4.714915 2.424444 32 1 0 1.723456 2.634448 2.894756 33 1 0 0.649160 -0.350110 3.402761 34 1 0 -1.009430 -0.284268 1.940736 35 1 0 -0.855750 -0.640135 -0.298663 36 6 0 -0.007097 1.246017 -0.861945 37 6 0 0.823047 2.351575 -0.618677 38 6 0 0.881475 3.420264 -1.509339 39 6 0 0.113046 3.410422 -2.674788 40 6 0 -0.715187 2.316535 -2.936414 41 6 0 -0.770890 1.246621 -2.048178 42 1 0 -1.376126 0.381088 -2.283185 43 1 0 -1.315806 2.291193 -3.841964 44 1 0 0.157893 4.243576 -3.371442 45 1 0 1.536147 4.259330 -1.287499 46 1 0 1.433077 2.380205 0.267267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455284 0.000000 3 C 2.607649 1.364212 0.000000 4 C 3.377380 2.570471 1.441460 0.000000 5 C 3.093627 3.165508 2.910309 2.390181 0.000000 6 C 2.278639 2.866747 3.187783 3.159198 1.281362 7 C 3.093242 4.052146 4.602229 4.624841 2.524143 8 O 3.180691 4.407511 5.238376 5.472648 3.614418 9 O 4.360824 5.144795 5.450323 5.212366 2.847597 10 C 5.436934 6.384089 6.819234 6.631303 4.278468 11 H 6.327278 7.157534 7.437075 7.099482 4.714261 12 H 5.569012 6.528695 7.100162 7.114627 4.812560 13 H 5.548449 6.656095 7.171912 6.961688 4.708474 14 C 4.554281 4.555868 4.054098 3.177382 1.464340 15 O 5.319315 5.427473 4.883564 3.784584 2.385846 16 O 5.234490 5.047762 4.488391 3.805687 2.320900 17 C 6.645547 6.460995 5.809810 4.975704 3.646235 18 H 7.169104 6.879867 6.229223 5.554131 4.340539 19 H 6.983392 7.012727 6.502178 5.661160 3.998425 20 H 7.062000 6.771553 5.946812 4.916574 4.010205 21 H 4.238564 3.351283 2.116031 1.088966 2.614350 22 C 3.999198 3.495724 2.612226 1.478027 3.139977 23 C 4.396604 3.823156 3.091370 2.483648 4.384867 24 C 5.462453 5.092532 4.471569 3.775835 5.428817 25 C 6.090854 5.914181 5.275046 4.295569 5.519659 26 C 5.808244 5.706856 5.008533 3.801471 4.594911 27 C 4.827499 4.618418 3.836101 2.532677 3.303180 28 H 4.982798 4.870898 4.116237 2.767541 2.805892 29 H 6.584511 6.606074 5.939590 4.674175 5.090504 30 H 7.034803 6.928923 6.338617 5.382151 6.529738 31 H 6.047740 5.646935 5.118478 4.633890 6.393973 32 H 4.236001 3.440343 2.776321 2.671670 4.765099 33 H 3.467521 2.057832 1.092714 2.120261 3.697184 34 H 2.106096 1.092491 2.046396 3.440922 4.034768 35 H 1.088055 2.089441 3.330795 4.219031 3.563421 36 C 1.473210 2.662244 3.636406 4.115041 3.859796 37 C 2.539697 3.265123 3.838086 3.985290 4.205929 38 C 3.809425 4.630296 5.203033 5.252184 5.396689 39 C 4.297546 5.377221 6.182769 6.374762 6.166337 40 C 3.766444 5.039089 6.066359 6.461988 5.938401 41 C 2.476295 3.824630 4.947004 5.482610 4.880689 42 H 2.659054 4.029959 5.262424 5.928133 5.070730 43 H 4.621884 5.941349 7.040854 7.484539 6.800642 44 H 5.384330 6.446824 7.217827 7.349300 7.154063 45 H 4.680743 5.309323 5.668783 5.535922 5.935775 46 H 2.778566 3.042295 3.236726 3.179167 3.888904 6 7 8 9 10 6 C 0.000000 7 C 1.473700 0.000000 8 O 2.408173 1.215373 0.000000 9 O 2.332208 1.357464 2.253222 0.000000 10 C 3.656836 2.358013 2.628385 1.436123 0.000000 11 H 4.350577 3.239962 3.690042 2.020392 1.090495 12 H 4.036855 2.665626 2.632845 2.090479 1.093681 13 H 3.993165 2.650864 2.611391 2.088159 1.093215 14 C 2.544240 3.328605 4.529459 3.014722 4.339270 15 O 3.359236 3.963551 5.106911 3.489459 4.632875 16 O 3.267871 3.932753 5.131633 3.456153 4.679551 17 C 4.600698 5.075464 6.269711 4.305500 5.290222 18 H 5.216713 5.661898 6.818183 4.905627 5.816511 19 H 4.787090 4.970292 6.118765 3.968523 4.726971 20 H 5.126742 5.769446 6.982065 5.082260 6.119130 21 H 3.634975 5.057509 6.034557 5.420859 6.855675 22 C 3.866041 5.215463 5.997496 5.773808 7.124825 23 C 4.888831 6.207168 6.811767 6.934209 8.244038 24 C 5.913609 7.111601 7.660348 7.783951 9.013120 25 C 6.099259 7.170134 7.786888 7.647589 8.800209 26 C 5.315603 6.332534 7.086023 6.616605 7.764738 27 C 4.151913 5.301561 6.163770 5.595538 6.859544 28 H 3.799379 4.833584 5.818394 4.892202 6.138068 29 H 5.827288 6.681516 7.454688 6.784400 7.820196 30 H 7.071846 8.060209 8.623939 8.508229 9.588017 31 H 6.787539 7.971053 8.424083 8.729615 9.938878 32 H 5.140915 6.492666 7.011663 7.348338 8.672028 33 H 4.051539 5.431528 6.076954 6.215362 7.585977 34 H 3.654866 4.682227 4.905790 5.794671 6.962403 35 H 2.532764 2.941988 2.786626 4.243493 5.161391 36 C 3.027342 3.535455 3.357158 4.804006 5.705182 37 C 3.725178 4.418396 4.425477 5.523523 6.482885 38 C 4.883894 5.330624 5.161234 6.370984 7.142618 39 C 5.415202 5.517626 5.047599 6.589210 7.117271 40 C 4.961583 4.836545 4.135625 5.996892 6.412360 41 C 3.825467 3.805843 3.168161 5.085187 5.665540 42 H 3.877613 3.602409 2.743991 4.890390 5.333100 43 H 5.738732 5.386089 4.499598 6.494476 6.695853 44 H 6.429523 6.450465 5.933244 7.450317 7.866923 45 H 5.615041 6.160770 6.104117 7.100168 7.905420 46 H 3.736950 4.718439 4.978518 5.712079 6.826389 11 12 13 14 15 11 H 0.000000 12 H 1.795617 0.000000 13 H 1.795295 1.780043 0.000000 14 C 4.429127 5.033120 4.870290 0.000000 15 O 4.578395 5.505606 4.991359 1.216668 0.000000 16 O 4.624405 5.194671 5.441761 1.354167 2.267867 17 C 4.937210 5.872381 6.074144 2.355323 2.654932 18 H 5.436154 6.240269 6.708745 3.236879 3.714895 19 H 4.200601 5.385620 5.481930 2.661531 2.678513 20 H 5.771016 6.792483 6.800292 2.650047 2.620290 21 H 7.186272 7.342609 7.316328 2.966681 3.622007 22 C 7.573689 7.755869 7.265991 3.723228 3.882388 23 C 8.781828 8.831087 8.288295 5.113728 5.253257 24 C 9.520175 9.688141 8.927050 6.010200 5.898205 25 C 9.194424 9.595685 8.652579 5.825251 5.434296 26 C 8.052548 8.620412 7.680067 4.655891 4.125292 27 C 7.166086 7.647437 6.929739 3.425061 3.136847 28 H 6.326043 6.973466 6.288016 2.543692 2.082030 29 H 7.995067 8.757850 7.682907 4.901223 4.122081 30 H 9.960144 10.420565 9.358301 6.773793 6.269872 31 H 10.495826 10.576291 9.812572 7.057076 6.979156 32 H 9.281820 9.147506 8.759872 5.665864 5.993815 33 H 8.160674 7.790598 8.035154 4.679029 5.580535 34 H 7.763103 6.950959 7.295947 5.388912 6.355228 35 H 6.109753 5.083841 5.339816 4.976431 5.844747 36 C 6.640864 5.947977 5.529640 5.223123 5.717019 37 C 7.321157 6.908172 6.217986 5.416945 5.676111 38 C 7.982526 7.606512 6.679733 6.488905 6.564616 39 C 8.030931 7.470554 6.521146 7.286471 7.393464 40 C 7.412678 6.589325 5.859522 7.146675 7.425844 41 C 6.692447 5.766736 5.324074 6.188274 6.651536 42 H 6.405594 5.237125 5.070399 6.375252 6.959867 43 H 7.715590 6.767299 6.060699 7.979150 8.259007 44 H 8.752844 8.242239 7.168661 8.202868 8.208916 45 H 8.670489 8.459690 7.422711 6.898845 6.829711 46 H 7.568965 7.324636 6.672148 5.015033 5.244960 16 17 18 19 20 16 O 0.000000 17 C 1.436647 0.000000 18 H 2.020735 1.090507 0.000000 19 H 2.085983 1.093206 1.795445 0.000000 20 H 2.092935 1.093468 1.795805 1.779849 0.000000 21 H 3.282834 4.309287 4.788506 5.133249 4.165626 22 C 4.661448 5.653457 6.404915 6.210305 5.402030 23 C 6.036316 7.049884 7.769943 7.620283 6.770023 24 C 7.048809 7.936905 8.743478 8.417781 7.549489 25 C 6.959036 7.665906 8.570609 8.021722 7.189700 26 C 5.813367 6.412672 7.364512 6.703805 5.926199 27 C 4.535670 5.276214 6.178290 5.670421 4.895005 28 H 3.681584 4.303184 5.262961 4.624128 3.938188 29 H 6.071701 6.473037 7.481598 6.625956 5.925816 30 H 7.932894 8.561320 9.494958 8.858594 8.035286 31 H 8.073009 8.990643 9.771123 9.492053 8.602754 32 H 6.455441 7.566035 8.183058 8.209294 7.362081 33 H 4.844879 6.098059 6.353397 6.910191 6.215888 34 H 5.682674 7.096508 7.377710 7.693679 7.472944 35 H 5.472647 6.884100 7.300713 7.172004 7.444001 36 C 6.151785 7.488217 8.152235 7.697248 7.826198 37 C 6.512294 7.759639 8.530199 7.987039 7.911938 38 C 7.671461 8.843567 9.680296 8.969111 8.957675 39 C 8.433150 9.617362 10.433533 9.639784 9.846644 40 C 8.163830 9.405616 10.134394 9.405203 9.783704 41 C 7.084468 8.393069 9.040934 8.471893 8.834824 42 H 7.116301 8.433607 8.988553 8.486174 8.994339 43 H 8.954962 10.176417 10.882929 10.106631 10.617412 44 H 9.390584 10.524888 11.377081 10.495367 10.722050 45 H 8.136198 9.228538 10.113440 9.368466 9.219701 46 H 6.107341 7.316777 8.092029 7.647158 7.349135 21 22 23 24 25 21 H 0.000000 22 C 2.177633 0.000000 23 C 3.256336 1.409994 0.000000 24 C 4.469979 2.440570 1.395401 0.000000 25 C 4.860718 2.818613 2.417957 1.395943 0.000000 26 C 4.216004 2.428149 2.781871 2.412549 1.397551 27 C 2.905626 1.404334 2.417761 2.795549 2.425446 28 H 2.885816 2.161859 3.406674 3.880772 3.403945 29 H 4.976884 3.406461 3.868347 3.399589 2.157989 30 H 5.928379 3.905253 3.404447 2.158660 1.086649 31 H 5.349407 3.420482 2.150930 1.086865 2.159482 32 H 3.464106 2.158570 1.084109 2.150751 3.398789 33 H 2.349303 3.356704 3.712124 5.101441 5.994045 34 H 4.061139 4.471528 4.679605 5.961929 6.888579 35 H 4.945100 5.003818 5.461944 6.549554 7.162155 36 C 5.110967 4.230540 4.389849 5.138823 5.672672 37 C 5.050915 3.612855 3.504088 3.972327 4.471854 38 C 6.307891 4.632091 4.335311 4.384838 4.710518 39 C 7.419547 5.908499 5.698300 5.777943 6.049457 40 C 7.467644 6.307126 6.282933 6.632141 6.980076 41 C 6.441334 5.601610 5.741818 6.367505 6.821079 42 H 6.799635 6.271556 6.533387 7.281584 7.749187 43 H 8.468779 7.375745 7.369535 7.696834 8.011095 44 H 8.392565 6.761086 6.465479 6.350093 6.523374 45 H 6.566121 4.650353 4.162750 3.871181 4.094006 46 H 4.249837 2.623084 2.431201 2.993129 3.595433 26 27 28 29 30 26 C 0.000000 27 C 1.393139 0.000000 28 H 2.147705 1.085857 0.000000 29 H 1.086715 2.144314 2.458782 0.000000 30 H 2.159672 3.409022 4.298045 2.489953 0.000000 31 H 3.401841 3.882358 4.967620 4.304187 2.493347 32 H 3.865972 3.400213 4.304359 4.952453 4.298251 33 H 5.781738 4.610542 4.875173 6.727746 7.049523 34 H 6.749226 5.656545 5.901535 7.670795 7.893318 35 H 6.818991 5.789491 5.823336 7.547007 8.103875 36 C 5.543961 4.865705 5.155173 6.259669 6.476100 37 C 4.545911 4.151373 4.665946 5.287518 5.189462 38 C 4.970186 4.933565 5.495609 5.567931 5.169981 39 C 6.235503 6.167940 6.604447 6.730826 6.442329 40 C 6.993370 6.669340 6.958883 7.514138 7.511694 41 C 6.697699 6.112736 6.323037 7.307513 7.524806 42 H 7.526437 6.811666 6.904049 8.121540 8.502409 43 H 8.009110 7.700833 7.936968 8.473578 8.497282 44 H 6.802784 6.916104 7.378291 7.205876 6.752484 45 H 4.569859 4.825945 5.513787 5.128515 4.375305 46 H 3.714158 3.287979 3.947897 4.576873 4.417393 31 32 33 34 35 31 H 0.000000 32 H 2.470859 0.000000 33 H 5.656953 3.212440 0.000000 34 H 6.408369 4.110684 2.211961 0.000000 35 H 7.122749 5.251012 4.006171 2.272701 0.000000 36 C 5.630352 4.362954 4.600654 3.346859 2.143611 37 C 4.411162 3.637989 4.847815 4.105635 3.445446 38 C 4.638493 4.552197 6.196646 5.403897 4.579359 39 C 5.989160 5.849392 7.166981 6.017786 4.794950 40 C 6.933740 6.328554 7.011247 5.535102 3.964768 41 C 6.784753 5.707927 5.854813 4.279248 2.574462 42 H 7.735546 6.441747 6.080001 4.291698 2.291727 43 H 7.969717 7.398536 7.957614 6.337704 4.621614 44 H 6.459590 6.656239 8.199580 7.076952 5.858334 45 H 4.005497 4.490722 6.635678 6.127458 5.541094 46 H 3.531084 2.655684 4.230894 3.983184 3.831639 36 37 38 39 40 36 C 0.000000 37 C 1.403773 0.000000 38 C 2.436397 1.392404 0.000000 39 C 2.825859 2.419267 1.396013 0.000000 40 C 2.439430 2.781959 2.409168 1.396784 0.000000 41 C 1.410861 2.409364 2.783053 2.419921 1.391683 42 H 2.154591 3.389656 3.864219 3.398212 2.146976 43 H 3.418424 3.868839 3.397644 2.157913 1.086925 44 H 3.912819 3.405849 2.160750 1.086961 2.159862 45 H 3.412148 2.143679 1.087124 2.161118 3.400276 46 H 2.153046 1.076036 2.131272 3.385191 3.857806 41 42 43 44 45 41 C 0.000000 42 H 1.081982 0.000000 43 H 2.146097 2.466157 0.000000 44 H 3.405202 4.296083 2.490979 0.000000 45 H 3.870073 4.951109 4.304938 2.498529 0.000000 46 H 3.391721 4.288694 4.944700 4.282342 2.441113 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.750691 1.404021 1.686126 2 6 0 0.697598 0.306551 2.640375 3 6 0 0.354329 -1.012491 2.582339 4 6 0 -0.023070 -1.877857 1.493064 5 6 0 -1.506146 -0.317015 0.455171 6 6 0 -1.155913 0.912692 0.539107 7 6 0 -1.679659 2.143949 -0.078542 8 8 0 -1.156956 3.241174 -0.075279 9 8 0 -2.838241 1.897118 -0.741468 10 6 0 -3.393062 3.023000 -1.439330 11 1 0 -4.296921 2.648038 -1.920602 12 1 0 -3.635127 3.829752 -0.741696 13 1 0 -2.687441 3.398086 -2.185340 14 6 0 -2.563636 -1.061475 -0.231696 15 8 0 -2.488183 -1.519886 -1.356172 16 8 0 -3.650552 -1.198024 0.564381 17 6 0 -4.759297 -1.890155 -0.031935 18 1 0 -5.526023 -1.928935 0.742555 19 1 0 -5.122753 -1.343719 -0.906239 20 1 0 -4.470023 -2.899150 -0.338400 21 1 0 -0.877208 -2.509180 1.733325 22 6 0 0.854221 -2.387464 0.418250 23 6 0 2.212497 -2.626332 0.711698 24 6 0 3.075134 -3.141416 -0.256645 25 6 0 2.599508 -3.420823 -1.538974 26 6 0 1.255639 -3.183443 -1.840332 27 6 0 0.389990 -2.671292 -0.876387 28 1 0 -0.640397 -2.455180 -1.142251 29 1 0 0.879886 -3.374664 -2.841927 30 1 0 3.268389 -3.819492 -2.296909 31 1 0 4.115491 -3.328558 -0.003837 32 1 0 2.585490 -2.413933 1.707215 33 1 0 0.146995 -1.448792 3.562481 34 1 0 0.723817 0.684163 3.665197 35 1 0 0.276183 2.284385 2.114687 36 6 0 1.753884 1.739196 0.660645 37 6 0 2.524396 0.785612 -0.023144 38 6 0 3.487343 1.168051 -0.953339 39 6 0 3.703281 2.519089 -1.230677 40 6 0 2.942626 3.482281 -0.563842 41 6 0 1.977547 3.100080 0.363158 42 1 0 1.358166 3.849733 0.837577 43 1 0 3.094928 4.538099 -0.772313 44 1 0 4.454171 2.819363 -1.956957 45 1 0 4.064901 0.401192 -1.463431 46 1 0 2.371509 -0.262828 0.164616 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2233665 0.1941108 0.1304467 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2260.4352187511 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.22D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.997012 0.013038 -0.006276 0.075877 Ang= 8.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.10144524 A.U. after 16 cycles NFock= 16 Conv=0.68D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.029896352 -0.026103789 -0.003517713 2 6 -0.008864353 0.002757937 -0.005624257 3 6 0.006760963 0.004719577 0.009235760 4 6 0.000457048 -0.022322060 -0.026075413 5 6 -0.003323976 0.015931890 0.010733830 6 6 -0.014306781 0.017307809 0.008875097 7 6 -0.000475028 0.004394167 -0.004653546 8 8 -0.003104207 -0.000940403 0.003990517 9 8 0.000297021 -0.001717535 0.001682501 10 6 -0.000160697 -0.000034014 0.000168631 11 1 0.000047341 -0.000030023 0.000048450 12 1 0.000033927 0.000086359 -0.000002963 13 1 -0.000032169 -0.000014000 -0.000010844 14 6 -0.004138916 -0.002876317 0.002396972 15 8 0.000929223 -0.002539315 0.000121971 16 8 0.000251468 0.002282864 0.000093641 17 6 0.000148739 -0.000149868 -0.000335197 18 1 0.000095978 -0.000043774 -0.000118246 19 1 0.000307724 -0.000278197 0.000107923 20 1 -0.000122855 0.000167462 0.000023963 21 1 0.000987715 0.003310940 0.004749564 22 6 -0.006715353 0.003425125 -0.005403627 23 6 0.001236397 -0.000144009 -0.000345612 24 6 0.000980310 -0.000468543 0.000873623 25 6 -0.000494667 0.000023932 0.000568780 26 6 -0.000790291 -0.000328216 -0.000540920 27 6 0.003717446 -0.000094501 0.001956627 28 1 -0.000033073 0.003082096 0.000825010 29 1 0.000230760 0.000074002 0.000321012 30 1 -0.000077708 0.000137409 -0.000033743 31 1 -0.000072235 0.000041882 -0.000227347 32 1 -0.001381381 -0.000121286 0.000537186 33 1 -0.000146609 -0.002595150 -0.001358699 34 1 0.001133705 -0.002376725 -0.000063163 35 1 -0.006769760 0.006447507 -0.000989423 36 6 0.003777567 -0.000050684 -0.001758147 37 6 -0.001587881 0.001947208 -0.000392193 38 6 -0.000059031 -0.000447332 0.000013779 39 6 -0.000920384 0.000187474 0.000308166 40 6 -0.000147803 -0.000174180 -0.000703456 41 6 0.002820994 -0.000524505 0.001131514 42 1 -0.002324789 -0.001184789 -0.000029610 43 1 0.000124525 -0.000056988 -0.000038418 44 1 0.000024905 -0.000094816 0.000067859 45 1 -0.000091659 -0.000135466 -0.000309769 46 1 0.001881500 -0.000479157 0.003699928 ------------------------------------------------------------------- Cartesian Forces: Max 0.029896352 RMS 0.005670525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029553050 RMS 0.003027047 Search for a saddle point. Step number 10 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03351 -0.00014 0.01007 0.01061 0.01099 Eigenvalues --- 0.01182 0.01206 0.01267 0.01542 0.01548 Eigenvalues --- 0.01614 0.01709 0.01766 0.01933 0.02013 Eigenvalues --- 0.02045 0.02086 0.02095 0.02108 0.02118 Eigenvalues --- 0.02132 0.02136 0.02142 0.02149 0.02149 Eigenvalues --- 0.02151 0.02153 0.02157 0.02159 0.02166 Eigenvalues --- 0.02237 0.02297 0.02360 0.02397 0.04674 Eigenvalues --- 0.04952 0.05310 0.05488 0.05809 0.07628 Eigenvalues --- 0.07798 0.09019 0.09651 0.10163 0.10172 Eigenvalues --- 0.10637 0.10643 0.14624 0.15820 0.15901 Eigenvalues --- 0.15968 0.15993 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 0.16008 Eigenvalues --- 0.16032 0.17060 0.20022 0.21997 0.22000 Eigenvalues --- 0.22001 0.22012 0.22937 0.23207 0.23449 Eigenvalues --- 0.24057 0.24461 0.24871 0.24946 0.24998 Eigenvalues --- 0.25000 0.25001 0.25012 0.25635 0.29997 Eigenvalues --- 0.31339 0.32029 0.33203 0.34297 0.34423 Eigenvalues --- 0.34443 0.34444 0.34452 0.34455 0.34753 Eigenvalues --- 0.34757 0.34777 0.34778 0.34864 0.34951 Eigenvalues --- 0.35081 0.35149 0.35152 0.35175 0.35181 Eigenvalues --- 0.35182 0.35188 0.35212 0.35382 0.35467 Eigenvalues --- 0.37299 0.39797 0.40040 0.41363 0.41578 Eigenvalues --- 0.41818 0.42033 0.42968 0.45293 0.45308 Eigenvalues --- 0.45873 0.46301 0.46399 0.46460 0.46567 Eigenvalues --- 0.46803 0.54132 0.55045 0.55194 0.64301 Eigenvalues --- 0.96751 0.97830 Eigenvectors required to have negative eigenvalues: R9 R2 D17 D18 D39 1 0.63841 0.52607 0.17328 0.16301 -0.14582 D40 D28 D6 D25 D5 1 -0.14230 -0.14152 0.13849 -0.13162 0.11849 RFO step: Lambda0=1.746208048D-02 Lambda=-1.54493171D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.858 Iteration 1 RMS(Cart)= 0.21452566 RMS(Int)= 0.02223425 Iteration 2 RMS(Cart)= 0.07547989 RMS(Int)= 0.00258168 Iteration 3 RMS(Cart)= 0.00449905 RMS(Int)= 0.00027067 Iteration 4 RMS(Cart)= 0.00001286 RMS(Int)= 0.00027060 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75009 -0.00596 0.00000 -0.02716 -0.02706 2.72303 R2 4.30600 -0.02955 0.00000 0.02477 0.02484 4.33085 R3 2.05613 0.00032 0.00000 0.00180 0.00180 2.05793 R4 2.78396 -0.00169 0.00000 -0.02470 -0.02470 2.75926 R5 2.57799 0.00151 0.00000 0.01640 0.01639 2.59437 R6 2.06451 -0.00031 0.00000 -0.00080 -0.00080 2.06371 R7 2.72396 -0.00405 0.00000 -0.03383 -0.03396 2.69000 R8 2.06493 -0.00033 0.00000 -0.00043 -0.00043 2.06450 R9 4.51679 -0.01938 0.00000 0.21700 0.21695 4.73374 R10 2.05785 0.00087 0.00000 0.00294 0.00294 2.06079 R11 2.79307 0.00320 0.00000 -0.00698 -0.00698 2.78609 R12 2.42142 -0.00371 0.00000 -0.02251 -0.02249 2.39893 R13 2.76720 -0.00065 0.00000 -0.01117 -0.01117 2.75603 R14 2.78489 -0.00132 0.00000 -0.00807 -0.00807 2.77682 R15 2.29672 -0.00048 0.00000 -0.00244 -0.00244 2.29428 R16 2.56523 0.00080 0.00000 0.00388 0.00388 2.56912 R17 2.71388 -0.00018 0.00000 -0.00132 -0.00132 2.71256 R18 2.06074 0.00005 0.00000 0.00033 0.00033 2.06107 R19 2.06676 -0.00007 0.00000 -0.00015 -0.00015 2.06661 R20 2.06588 -0.00000 0.00000 0.00012 0.00012 2.06600 R21 2.29917 -0.00021 0.00000 0.00074 0.00074 2.29991 R22 2.55901 -0.00190 0.00000 -0.00139 -0.00139 2.55762 R23 2.71487 0.00051 0.00000 0.00053 0.00053 2.71540 R24 2.06076 -0.00004 0.00000 -0.00006 -0.00006 2.06070 R25 2.06586 0.00006 0.00000 0.00029 0.00029 2.06615 R26 2.06635 0.00001 0.00000 0.00020 0.00020 2.06656 R27 2.66450 0.00005 0.00000 0.00365 0.00370 2.66820 R28 2.65381 0.00183 0.00000 0.00660 0.00665 2.66045 R29 2.63693 -0.00055 0.00000 -0.00077 -0.00077 2.63616 R30 2.04867 0.00146 0.00000 0.00386 0.00386 2.05253 R31 2.63795 -0.00123 0.00000 -0.00253 -0.00258 2.63537 R32 2.05388 -0.00001 0.00000 -0.00023 -0.00023 2.05365 R33 2.64099 -0.00019 0.00000 0.00177 0.00173 2.64272 R34 2.05347 0.00008 0.00000 0.00022 0.00022 2.05368 R35 2.63265 -0.00019 0.00000 -0.00208 -0.00208 2.63057 R36 2.05359 0.00003 0.00000 -0.00010 -0.00010 2.05350 R37 2.05197 -0.00298 0.00000 -0.00686 -0.00686 2.04512 R38 2.65275 0.00075 0.00000 0.00426 0.00426 2.65701 R39 2.66614 -0.00121 0.00000 -0.00261 -0.00261 2.66353 R40 2.63126 -0.00001 0.00000 -0.00154 -0.00153 2.62973 R41 2.03341 0.00410 0.00000 0.01210 0.01210 2.04551 R42 2.63808 0.00083 0.00000 0.00488 0.00488 2.64297 R43 2.05437 -0.00022 0.00000 -0.00074 -0.00074 2.05363 R44 2.63954 0.00018 0.00000 0.00006 0.00007 2.63961 R45 2.05406 -0.00011 0.00000 -0.00054 -0.00054 2.05352 R46 2.62990 -0.00017 0.00000 -0.00160 -0.00160 2.62830 R47 2.05399 -0.00004 0.00000 -0.00037 -0.00037 2.05362 R48 2.04465 0.00225 0.00000 0.01022 0.01022 2.05487 A1 1.70817 0.00295 0.00000 0.01757 0.01793 1.72610 A2 1.91346 -0.00068 0.00000 -0.01211 -0.01226 1.90120 A3 2.28214 0.00025 0.00000 0.06225 0.06287 2.34501 A4 1.57863 0.00348 0.00000 0.01838 0.01768 1.59631 A5 1.84257 -0.00351 0.00000 -0.04512 -0.04588 1.79669 A6 1.96823 -0.00076 0.00000 -0.04797 -0.04803 1.92021 A7 2.36092 -0.00454 0.00000 0.01085 0.01001 2.37093 A8 1.93218 0.00205 0.00000 -0.01640 -0.01771 1.91446 A9 1.96075 0.00213 0.00000 -0.01513 -0.01646 1.94428 A10 2.31650 -0.00246 0.00000 0.00171 0.00120 2.31770 A11 1.97757 0.00038 0.00000 -0.01376 -0.01435 1.96322 A12 1.96974 0.00194 0.00000 0.00060 0.00000 1.96974 A13 1.66951 0.00059 0.00000 -0.03058 -0.03066 1.63886 A14 1.96782 0.00026 0.00000 -0.00308 -0.00313 1.96469 A15 2.21569 -0.00545 0.00000 -0.00988 -0.00971 2.20598 A16 1.55850 0.00127 0.00000 0.00115 0.00105 1.55956 A17 1.85217 0.00462 0.00000 0.02222 0.02193 1.87410 A18 2.01099 0.00248 0.00000 0.01664 0.01650 2.02748 A19 2.01380 -0.00136 0.00000 -0.02556 -0.02606 1.98774 A20 1.89630 0.00130 0.00000 -0.01453 -0.01463 1.88166 A21 2.36887 0.00016 0.00000 0.04317 0.04319 2.41206 A22 2.05851 0.00304 0.00000 0.00291 0.00283 2.06134 A23 1.90519 -0.00869 0.00000 -0.07184 -0.07171 1.83347 A24 2.31476 0.00565 0.00000 0.06761 0.06750 2.38227 A25 2.21467 -0.00360 0.00000 -0.01869 -0.01870 2.19597 A26 1.93487 0.00010 0.00000 -0.00361 -0.00363 1.93124 A27 2.13239 0.00370 0.00000 0.02180 0.02178 2.15416 A28 2.00919 -0.00010 0.00000 -0.00373 -0.00373 2.00546 A29 1.83911 -0.00006 0.00000 -0.00098 -0.00098 1.83813 A30 1.93247 -0.00002 0.00000 0.00004 0.00004 1.93251 A31 1.92968 0.00004 0.00000 0.00116 0.00116 1.93084 A32 1.93019 0.00004 0.00000 0.00031 0.00031 1.93049 A33 1.93028 0.00004 0.00000 0.00024 0.00024 1.93052 A34 1.90187 -0.00004 0.00000 -0.00074 -0.00074 1.90112 A35 2.18987 0.00348 0.00000 0.01054 0.01039 2.20027 A36 1.93388 -0.00103 0.00000 -0.00138 -0.00152 1.93236 A37 2.15929 -0.00245 0.00000 -0.00867 -0.00881 2.15048 A38 2.00867 -0.00036 0.00000 -0.00288 -0.00288 2.00580 A39 1.83896 0.00011 0.00000 0.00043 0.00043 1.83938 A40 1.92595 0.00069 0.00000 0.00561 0.00561 1.93156 A41 1.93555 -0.00046 0.00000 -0.00255 -0.00255 1.93299 A42 1.93052 -0.00029 0.00000 -0.00221 -0.00221 1.92831 A43 1.93076 0.00003 0.00000 -0.00052 -0.00052 1.93024 A44 1.90185 -0.00008 0.00000 -0.00071 -0.00071 1.90114 A45 2.07014 -0.00627 0.00000 -0.01830 -0.01868 2.05146 A46 2.14583 0.00774 0.00000 0.02179 0.02132 2.16715 A47 2.06698 -0.00150 0.00000 -0.00448 -0.00464 2.06234 A48 2.11021 0.00114 0.00000 0.00321 0.00330 2.11351 A49 2.08215 -0.00078 0.00000 -0.00443 -0.00453 2.07762 A50 2.09078 -0.00036 0.00000 0.00135 0.00125 2.09203 A51 2.09523 0.00008 0.00000 -0.00051 -0.00052 2.09471 A52 2.08735 0.00001 0.00000 0.00045 0.00039 2.08775 A53 2.10058 -0.00009 0.00000 0.00016 0.00010 2.10068 A54 2.08486 -0.00015 0.00000 0.00004 0.00002 2.08487 A55 2.09952 -0.00004 0.00000 -0.00069 -0.00068 2.09885 A56 2.09880 0.00019 0.00000 0.00065 0.00066 2.09946 A57 2.10684 0.00045 0.00000 0.00172 0.00172 2.10857 A58 2.09595 -0.00033 0.00000 -0.00118 -0.00121 2.09474 A59 2.08009 -0.00011 0.00000 -0.00028 -0.00031 2.07979 A60 2.10223 -0.00001 0.00000 -0.00001 0.00007 2.10230 A61 2.09344 0.00113 0.00000 0.00567 0.00557 2.09901 A62 2.08676 -0.00111 0.00000 -0.00505 -0.00515 2.08162 A63 2.16312 -0.00036 0.00000 0.03223 0.03225 2.19536 A64 2.06483 -0.00172 0.00000 -0.04338 -0.04336 2.02147 A65 2.05501 0.00207 0.00000 0.01115 0.01111 2.06613 A66 2.11581 -0.00184 0.00000 -0.01290 -0.01293 2.10288 A67 2.09312 0.00013 0.00000 0.00497 0.00497 2.09809 A68 2.07424 0.00171 0.00000 0.00797 0.00797 2.08221 A69 2.10076 0.00016 0.00000 0.00336 0.00335 2.10411 A70 2.07959 0.00016 0.00000 -0.00153 -0.00152 2.07807 A71 2.10282 -0.00031 0.00000 -0.00183 -0.00182 2.10100 A72 2.08092 0.00063 0.00000 0.00504 0.00501 2.08592 A73 2.10244 -0.00033 0.00000 -0.00203 -0.00203 2.10040 A74 2.09983 -0.00030 0.00000 -0.00301 -0.00301 2.09682 A75 2.10164 -0.00051 0.00000 -0.00618 -0.00622 2.09543 A76 2.09667 0.00025 0.00000 0.00345 0.00346 2.10013 A77 2.08484 0.00026 0.00000 0.00277 0.00278 2.08762 A78 2.11214 -0.00051 0.00000 -0.00063 -0.00067 2.11147 A79 2.07728 0.00046 0.00000 0.00081 0.00082 2.07810 A80 2.09296 0.00008 0.00000 -0.00003 -0.00001 2.09295 D1 0.68984 -0.00075 0.00000 0.00068 0.00119 0.69103 D2 -2.16453 0.00037 0.00000 0.10356 0.10405 -2.06047 D3 2.31838 0.00396 0.00000 0.02490 0.02453 2.34291 D4 -0.53599 0.00509 0.00000 0.12778 0.12740 -0.40859 D5 -1.37808 0.00111 0.00000 0.00913 0.00882 -1.36926 D6 2.05074 0.00223 0.00000 0.11201 0.11168 2.16242 D7 -0.53025 -0.00296 0.00000 0.02347 0.02378 -0.50647 D8 2.70256 -0.00331 0.00000 0.03231 0.03177 2.73434 D9 -2.44827 -0.00297 0.00000 0.03194 0.03207 -2.41620 D10 0.78455 -0.00332 0.00000 0.04078 0.04006 0.82461 D11 1.84823 -0.00278 0.00000 0.08242 0.08264 1.93087 D12 -1.20213 -0.00313 0.00000 0.09126 0.09063 -1.11151 D13 0.54523 0.00025 0.00000 0.31945 0.31929 0.86452 D14 -2.57275 0.00074 0.00000 0.31930 0.31913 -2.25362 D15 -1.46767 -0.00055 0.00000 0.29744 0.29830 -1.16937 D16 1.69754 -0.00006 0.00000 0.29729 0.29815 1.99569 D17 3.11859 -0.00264 0.00000 0.31330 0.31261 -2.85199 D18 0.00061 -0.00215 0.00000 0.31315 0.31245 0.31306 D19 0.08197 0.00205 0.00000 0.04733 0.04750 0.12947 D20 -2.82951 0.00254 0.00000 0.11483 0.11478 -2.71473 D21 2.93298 0.00089 0.00000 -0.05681 -0.05664 2.87635 D22 0.02151 0.00137 0.00000 0.01068 0.01064 0.03215 D23 -0.77226 -0.00077 0.00000 -0.04046 -0.04028 -0.81254 D24 -2.37119 -0.00243 0.00000 -0.02846 -0.02828 -2.39947 D25 1.23602 0.00340 0.00000 -0.04220 -0.04194 1.19407 D26 2.14000 -0.00140 0.00000 -0.10916 -0.10917 2.03083 D27 0.54107 -0.00307 0.00000 -0.09716 -0.09717 0.44390 D28 -2.13492 0.00277 0.00000 -0.11089 -0.11083 -2.24575 D29 0.60507 0.00179 0.00000 0.03759 0.03807 0.64315 D30 -2.61941 0.00283 0.00000 0.07031 0.06961 -2.54981 D31 2.57366 0.00219 0.00000 0.03375 0.03434 2.60800 D32 -0.65083 0.00324 0.00000 0.06647 0.06587 -0.58495 D33 -1.68309 0.00578 0.00000 0.05440 0.05510 -1.62799 D34 1.37561 0.00683 0.00000 0.08712 0.08663 1.46224 D35 0.55677 -0.00310 0.00000 -0.00608 -0.00591 0.55085 D36 -2.60858 -0.00490 0.00000 -0.05552 -0.05546 -2.66404 D37 2.48064 -0.00129 0.00000 -0.03393 -0.03409 2.44654 D38 -0.68471 -0.00309 0.00000 -0.08336 -0.08364 -0.76835 D39 -2.10945 0.00342 0.00000 -0.01545 -0.01529 -2.12473 D40 1.00839 0.00162 0.00000 -0.06489 -0.06483 0.94356 D41 -0.02750 0.00048 0.00000 -0.03089 -0.03077 -0.05827 D42 2.99687 -0.00004 0.00000 -0.05254 -0.05294 2.94393 D43 -3.05647 -0.00097 0.00000 -0.06987 -0.06999 -3.12646 D44 -0.03210 -0.00150 0.00000 -0.09152 -0.09216 -0.12426 D45 -1.48157 -0.00138 0.00000 -0.14527 -0.14559 -1.62716 D46 1.64237 -0.00157 0.00000 -0.11481 -0.11500 1.52737 D47 1.55266 -0.00011 0.00000 -0.10890 -0.10871 1.44394 D48 -1.60659 -0.00030 0.00000 -0.07844 -0.07812 -1.68471 D49 0.08292 -0.00280 0.00000 0.12054 0.12032 0.20324 D50 -3.11211 0.00150 0.00000 0.11066 0.11053 -3.00158 D51 -2.94908 -0.00283 0.00000 0.13785 0.13798 -2.81110 D52 0.13908 0.00148 0.00000 0.12797 0.12819 0.26727 D53 -3.08664 -0.00207 0.00000 0.01163 0.01173 -3.07491 D54 0.00446 0.00175 0.00000 0.00089 0.00080 0.00526 D55 3.12616 0.00003 0.00000 0.00237 0.00237 3.12853 D56 -1.06954 0.00004 0.00000 0.00218 0.00218 -1.06736 D57 1.04005 0.00000 0.00000 0.00205 0.00205 1.04210 D58 3.11750 0.00014 0.00000 -0.01695 -0.01682 3.10068 D59 -0.04138 0.00003 0.00000 0.01310 0.01297 -0.02841 D60 3.12008 -0.00007 0.00000 0.00188 0.00188 3.12196 D61 -1.07876 0.00002 0.00000 0.00245 0.00245 -1.07630 D62 1.03037 0.00007 0.00000 0.00361 0.00361 1.03398 D63 3.11112 -0.00126 0.00000 -0.04938 -0.04881 3.06230 D64 -0.02072 -0.00113 0.00000 -0.06547 -0.06495 -0.08567 D65 -0.00781 0.00032 0.00000 -0.00258 -0.00269 -0.01051 D66 -3.13965 0.00046 0.00000 -0.01867 -0.01884 3.12470 D67 -3.11189 0.00128 0.00000 0.04557 0.04606 -3.06583 D68 0.07140 0.00109 0.00000 0.02859 0.02892 0.10032 D69 0.00599 -0.00058 0.00000 -0.00397 -0.00395 0.00204 D70 -3.09391 -0.00077 0.00000 -0.02094 -0.02109 -3.11500 D71 0.00627 0.00008 0.00000 0.00722 0.00734 0.01361 D72 -3.12880 -0.00011 0.00000 -0.00946 -0.00945 -3.13825 D73 3.13805 -0.00005 0.00000 0.02336 0.02358 -3.12155 D74 0.00298 -0.00024 0.00000 0.00667 0.00679 0.00978 D75 -0.00276 -0.00023 0.00000 -0.00523 -0.00526 -0.00801 D76 3.13870 -0.00008 0.00000 -0.00640 -0.00646 3.13224 D77 3.13227 -0.00004 0.00000 0.01158 0.01166 -3.13926 D78 -0.00947 0.00011 0.00000 0.01041 0.01046 0.00099 D79 0.00098 -0.00002 0.00000 -0.00128 -0.00135 -0.00037 D80 3.11590 0.00048 0.00000 0.01040 0.01041 3.12631 D81 -3.14047 -0.00017 0.00000 -0.00011 -0.00015 -3.14063 D82 -0.02555 0.00033 0.00000 0.01157 0.01161 -0.01394 D83 -0.00268 0.00043 0.00000 0.00592 0.00600 0.00332 D84 3.09738 0.00067 0.00000 0.02309 0.02322 3.12060 D85 -3.11784 -0.00006 0.00000 -0.00564 -0.00565 -3.12349 D86 -0.01778 0.00018 0.00000 0.01152 0.01157 -0.00621 D87 -3.10629 0.00037 0.00000 0.02010 0.02006 -3.08623 D88 0.04105 0.00028 0.00000 0.01030 0.01029 0.05134 D89 0.01181 -0.00017 0.00000 0.01956 0.01955 0.03136 D90 -3.12404 -0.00026 0.00000 0.00976 0.00979 -3.11426 D91 3.10451 -0.00034 0.00000 -0.01458 -0.01461 3.08989 D92 -0.08020 0.00025 0.00000 -0.01063 -0.01066 -0.09087 D93 -0.01495 0.00015 0.00000 -0.01507 -0.01512 -0.03007 D94 3.08353 0.00074 0.00000 -0.01112 -0.01117 3.07236 D95 -0.00479 0.00017 0.00000 -0.00864 -0.00860 -0.01340 D96 -3.14156 0.00008 0.00000 -0.00962 -0.00958 3.13204 D97 3.13112 0.00026 0.00000 0.00105 0.00107 3.13218 D98 -0.00565 0.00016 0.00000 0.00007 0.00009 -0.00557 D99 0.00047 -0.00014 0.00000 -0.00728 -0.00724 -0.00676 D100 -3.14096 -0.00007 0.00000 0.00208 0.00209 -3.13886 D101 3.13718 -0.00004 0.00000 -0.00628 -0.00624 3.13094 D102 -0.00425 0.00003 0.00000 0.00308 0.00309 -0.00116 D103 -0.00362 0.00013 0.00000 0.01180 0.01179 0.00817 D104 -3.13596 -0.00008 0.00000 0.00644 0.00640 -3.12956 D105 3.13781 0.00006 0.00000 0.00245 0.00248 3.14029 D106 0.00547 -0.00015 0.00000 -0.00291 -0.00291 0.00256 D107 0.01110 -0.00016 0.00000 -0.00051 -0.00056 0.01054 D108 -3.08699 -0.00076 0.00000 -0.00452 -0.00457 -3.09155 D109 -3.13967 0.00006 0.00000 0.00481 0.00479 -3.13488 D110 0.04542 -0.00055 0.00000 0.00081 0.00079 0.04621 Item Value Threshold Converged? Maximum Force 0.029553 0.000450 NO RMS Force 0.003027 0.000300 NO Maximum Displacement 1.198962 0.001800 NO RMS Displacement 0.263167 0.001200 NO Predicted change in Energy=-2.385953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049376 0.099982 0.052300 2 6 0 0.031240 0.019584 1.488760 3 6 0 1.041122 -0.019240 2.417974 4 6 0 2.452180 0.140837 2.319929 5 6 0 2.658877 -1.379159 0.339562 6 6 0 1.692496 -1.291402 -0.478933 7 6 0 1.402000 -1.764049 -1.839608 8 8 0 0.551749 -1.315569 -2.581184 9 8 0 2.275973 -2.739099 -2.205310 10 6 0 2.128901 -3.207888 -3.554032 11 1 0 2.903796 -3.964650 -3.682129 12 1 0 1.137160 -3.642784 -3.706606 13 1 0 2.269916 -2.388638 -4.264104 14 6 0 3.935661 -2.076302 0.443613 15 8 0 4.986676 -1.725501 -0.059913 16 8 0 3.805973 -3.205783 1.177938 17 6 0 5.002390 -3.993048 1.294392 18 1 0 4.730781 -4.840837 1.924169 19 1 0 5.334874 -4.337595 0.311452 20 1 0 5.805138 -3.411948 1.756804 21 1 0 2.998709 -0.587246 2.920295 22 6 0 3.170784 1.386689 1.995701 23 6 0 2.585813 2.603902 2.407775 24 6 0 3.245699 3.819084 2.223673 25 6 0 4.497306 3.847234 1.609232 26 6 0 5.084944 2.649273 1.190574 27 6 0 4.436200 1.432355 1.380332 28 1 0 4.905030 0.522406 1.029032 29 1 0 6.053478 2.661865 0.698005 30 1 0 5.010949 4.792619 1.456031 31 1 0 2.774510 4.741401 2.552806 32 1 0 1.602931 2.586740 2.869700 33 1 0 0.731862 -0.495104 3.351484 34 1 0 -0.892188 -0.407322 1.885809 35 1 0 -0.776460 -0.629178 -0.302116 36 6 0 0.088080 1.181557 -0.918941 37 6 0 1.142702 2.109936 -0.971868 38 6 0 1.130167 3.140066 -1.907393 39 6 0 0.076972 3.259057 -2.819915 40 6 0 -0.964831 2.328976 -2.793478 41 6 0 -0.955940 1.299332 -1.858504 42 1 0 -1.743498 0.549641 -1.869856 43 1 0 -1.784102 2.402340 -3.503680 44 1 0 0.071946 4.063336 -3.550650 45 1 0 1.952812 3.850021 -1.921962 46 1 0 1.972266 2.031874 -0.280923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440965 0.000000 3 C 2.607645 1.372883 0.000000 4 C 3.376624 2.562517 1.423489 0.000000 5 C 3.099195 3.190864 2.964170 2.504988 0.000000 6 C 2.291785 2.889684 3.230287 3.234511 1.269459 7 C 3.026618 4.017258 4.615365 4.693955 2.544929 8 O 3.049651 4.314859 5.187633 5.454692 3.602053 9 O 4.308646 5.127896 5.504293 5.366830 2.910743 10 C 5.356540 6.344014 6.856792 6.769187 4.334190 11 H 6.260065 7.131886 7.499805 7.285855 4.787353 12 H 5.435580 6.451963 7.116865 7.236310 4.879662 13 H 5.495788 6.626209 7.195425 7.055562 4.729068 14 C 4.557396 4.552974 4.062999 3.261439 1.458428 15 O 5.357872 5.477230 4.961717 3.945951 2.387087 16 O 5.201813 4.974757 4.397288 3.786391 2.314143 17 C 6.619367 6.391504 5.722344 4.964302 3.638155 18 H 7.124990 6.774877 6.091406 5.492333 4.334396 19 H 6.982077 6.964165 6.443751 5.692122 3.989248 20 H 7.036641 6.721990 5.885869 4.917490 4.004968 21 H 4.241285 3.350135 2.099310 1.090522 2.720808 22 C 3.975154 3.461603 2.586582 1.474335 3.264162 23 C 4.331524 3.748217 3.044183 2.468252 4.488609 24 C 5.422556 5.030810 4.430649 3.764099 5.560213 25 C 6.094116 5.883125 5.248703 4.292436 5.683930 26 C 5.844296 5.704743 4.997996 3.807774 4.778942 27 C 4.864080 4.627240 3.835411 2.546998 3.485210 28 H 5.067404 4.921179 4.141536 2.797942 3.022668 29 H 6.650188 6.623767 5.938882 4.685677 5.289770 30 H 7.042599 6.897857 6.311802 5.378912 6.698477 31 H 5.980773 5.563567 5.068187 4.617719 6.509461 32 H 4.105098 3.311721 2.703852 2.646869 4.821304 33 H 3.442248 2.055605 1.092487 2.104286 3.683288 34 H 2.080731 1.092070 2.042424 3.416685 3.993170 35 H 1.089007 2.068940 3.327840 4.229913 3.574320 36 C 1.460140 2.674030 3.672220 4.142746 3.840585 37 C 2.551448 3.414617 4.004340 4.053149 4.023980 38 C 3.804449 4.741193 5.357046 5.349145 5.273439 39 C 4.271456 5.390821 6.253982 6.463970 6.177505 40 C 3.728931 4.966187 6.057821 6.527698 6.057843 41 C 2.431352 3.717050 4.900526 5.515134 5.007266 42 H 2.601332 3.835487 5.144242 5.943495 5.289868 43 H 4.577677 5.822152 6.993706 7.548173 6.986437 44 H 5.357625 6.461365 7.295971 7.450853 7.172636 45 H 4.687138 5.477016 5.885355 5.656948 5.740848 46 H 2.816076 3.308877 3.515415 3.251272 3.534343 6 7 8 9 10 6 C 0.000000 7 C 1.469428 0.000000 8 O 2.391934 1.214083 0.000000 9 O 2.327369 1.359518 2.267304 0.000000 10 C 3.649603 2.356333 2.648531 1.435425 0.000000 11 H 4.344418 3.239278 3.709695 2.019191 1.090669 12 H 4.031782 2.661854 2.650511 2.089840 1.093601 13 H 3.983071 2.649825 2.633590 2.088418 1.093279 14 C 2.549303 3.424914 4.602062 3.195412 4.530567 15 O 3.348976 4.002337 5.117952 3.602502 4.751128 16 O 3.298009 4.118649 5.319200 3.742334 5.020370 17 C 4.625902 5.268130 6.480524 4.610168 5.690398 18 H 5.254005 5.891810 7.084492 5.243661 6.280684 19 H 4.813618 5.168916 6.354390 4.271552 5.147472 20 H 5.138974 5.919238 7.128187 5.348465 6.462302 21 H 3.709014 5.156648 6.065010 5.605769 7.038554 22 C 3.934631 5.269282 5.925319 5.955779 7.279780 23 C 4.929959 6.206502 6.662535 7.065707 8.338394 24 C 5.986117 7.147088 7.530517 7.972831 9.165559 25 C 6.215543 7.277494 7.731852 7.928734 9.057781 26 C 5.461216 6.497961 7.106053 6.961099 8.096654 27 C 4.289945 5.458148 6.191418 5.909690 7.155658 28 H 3.985503 5.072297 5.946668 5.292478 6.528895 29 H 6.002638 6.903944 7.539369 7.202027 8.242338 30 H 7.195244 8.177754 8.572837 8.809784 9.869907 31 H 6.837903 7.968562 8.245326 8.879532 10.044973 32 H 5.124583 6.414618 6.785656 7.387372 8.667104 33 H 4.028524 5.385790 5.991840 6.188518 7.549640 34 H 3.613059 4.580691 4.781620 5.675533 6.823636 35 H 2.562333 2.897844 2.725696 4.170283 5.066145 36 C 2.980484 3.354193 3.035404 4.670457 5.511432 37 C 3.480569 3.978439 3.830562 5.130187 5.993281 38 C 4.689843 4.912111 4.543263 5.997183 6.633657 39 C 5.366264 5.286615 4.605388 6.418038 6.824274 40 C 5.052291 4.823340 3.953200 6.044347 6.387995 41 C 3.953395 3.865817 3.103723 5.184058 5.718924 42 H 4.138860 3.904899 3.041899 5.204276 5.652517 43 H 5.905892 5.502652 4.486652 6.678650 6.840233 44 H 6.382386 6.217325 5.486592 7.276043 7.556572 45 H 5.346431 5.641627 5.392668 6.603121 7.246291 46 H 3.340905 4.142914 4.302842 5.153415 6.180040 11 12 13 14 15 11 H 0.000000 12 H 1.795884 0.000000 13 H 1.795637 1.779557 0.000000 14 C 4.653209 5.244978 5.003485 0.000000 15 O 4.740531 5.638539 5.049333 1.217059 0.000000 16 O 5.001006 5.583217 5.713407 1.353433 2.262204 17 C 5.400987 6.330298 6.398236 2.352796 2.641241 18 H 5.961221 6.786389 7.096750 3.235262 3.702348 19 H 4.690194 5.852209 5.841927 2.662463 2.661238 20 H 6.189125 7.189726 7.056649 2.646387 2.610449 21 H 7.416729 7.531102 7.442563 3.037947 3.758893 22 C 7.806783 7.870675 7.365447 3.871217 4.148341 23 C 8.962919 8.860323 8.339017 5.252079 5.531487 24 C 9.776601 9.761846 9.032122 6.196793 6.244052 25 C 9.568872 9.780035 8.851183 6.063200 5.837885 26 C 8.499684 8.897041 7.940934 4.920352 4.551046 27 C 7.556748 7.906810 7.152093 3.665877 3.514169 28 H 6.806883 7.346558 6.590545 2.834726 2.499110 29 H 8.544986 9.127945 8.027792 5.196161 4.578372 30 H 10.369694 10.621445 9.581423 7.025903 6.692127 31 H 10.709177 10.590360 9.877365 7.230356 7.317158 32 H 9.356251 9.070375 8.722982 5.750781 6.215125 33 H 8.137982 7.738784 7.996765 4.606542 5.590612 34 H 7.620105 6.772117 7.193465 5.307876 6.331229 35 H 6.007840 4.932982 5.298439 4.985415 5.871484 36 C 6.484359 5.669736 5.356941 5.222459 5.760656 37 C 6.880957 6.369663 5.687407 5.227695 5.506212 38 C 7.534749 7.017426 6.117162 6.372481 6.477622 39 C 7.804889 7.038865 6.228253 7.348887 7.521211 40 C 7.440813 6.396412 5.906116 7.341665 7.702700 41 C 6.777365 5.676359 5.458404 6.373571 6.906463 42 H 6.727592 5.408166 5.520271 6.670874 7.331262 43 H 7.908653 6.717028 6.321928 8.267711 8.645348 44 H 8.513826 7.780957 6.853325 8.281158 8.357658 45 H 8.066699 7.745473 6.671360 6.681986 6.614983 46 H 6.956598 6.680902 5.957789 4.610529 4.822176 16 17 18 19 20 16 O 0.000000 17 C 1.436928 0.000000 18 H 2.021270 1.090476 0.000000 19 H 2.090296 1.093357 1.794168 0.000000 20 H 2.091471 1.093575 1.795545 1.779611 0.000000 21 H 3.247186 4.272913 4.699508 5.131164 4.148336 22 C 4.707759 5.726096 6.420342 6.347236 5.479398 23 C 6.062485 7.113312 7.762661 7.754759 6.854069 24 C 7.124340 8.060951 8.791440 8.634388 7.684824 25 C 7.099929 7.862840 8.696912 8.329296 7.377528 26 C 5.993130 6.643645 7.534278 7.046392 6.130065 27 C 4.685133 5.455543 6.303609 5.936535 5.048068 28 H 3.889664 4.524292 5.440222 4.931460 4.101095 29 H 6.301659 6.763751 7.716447 7.046861 6.170407 30 H 8.093438 8.787158 9.648893 9.207377 8.248401 31 H 8.130923 9.101519 9.800076 9.695737 8.734725 32 H 6.424077 7.571758 8.114578 8.271544 7.408193 33 H 4.639207 5.891065 6.075688 6.722667 6.065403 34 H 5.514089 6.924829 7.160678 7.530070 7.341566 35 H 5.461515 6.874559 7.281766 7.174763 7.436423 36 C 6.121142 7.471668 8.118324 7.713868 7.806705 37 C 6.322305 7.568325 8.341139 7.796914 7.724970 38 C 7.546456 8.725070 9.557202 8.861052 8.843674 39 C 8.466547 9.684022 10.477240 9.755004 9.912645 40 C 8.316626 9.606580 10.300602 9.683493 9.974756 41 C 7.224393 8.570399 9.184176 8.721124 8.998821 42 H 7.361310 8.726711 9.239490 8.873924 9.264381 43 H 9.198779 10.487085 11.152079 10.519590 10.912158 44 H 9.441536 10.615509 11.443893 10.639074 10.812882 45 H 7.926408 9.008806 9.901558 9.135838 9.006105 46 H 5.737927 6.925529 7.726965 7.226906 6.962645 21 22 23 24 25 21 H 0.000000 22 C 2.186528 0.000000 23 C 3.258311 1.411950 0.000000 24 C 4.467889 2.444204 1.394995 0.000000 25 C 4.860997 2.821932 2.416060 1.394578 0.000000 26 C 4.221299 2.430300 2.780160 2.412172 1.398465 27 C 2.918331 1.407850 2.419110 2.797319 2.426472 28 H 2.905557 2.165420 3.407686 3.879257 3.399611 29 H 4.982661 3.408814 3.866700 3.398594 2.158033 30 H 5.927573 3.908684 3.402585 2.157116 1.086763 31 H 5.346008 3.423667 2.150708 1.086746 2.158215 32 H 3.467700 2.159203 1.086152 2.152838 3.399269 33 H 2.309331 3.365654 3.732500 5.118941 6.005822 34 H 4.030089 4.442780 4.629947 5.924422 6.872000 35 H 4.963627 4.992436 5.394553 6.507259 7.176638 36 C 5.132266 4.247384 4.396450 5.177174 5.739230 37 C 5.086107 3.666424 3.707904 4.189901 4.575330 38 C 6.378940 4.740526 4.585526 4.690656 4.919793 39 C 7.502040 6.022257 5.835430 5.982662 6.285113 40 C 7.540637 6.397456 6.303624 6.717201 7.178015 41 C 6.483468 5.647333 5.696231 6.377076 6.946574 42 H 6.835685 6.308196 6.423476 7.234524 7.869295 43 H 8.548706 7.471655 7.354052 7.752977 8.227131 44 H 8.489228 6.894145 6.629653 6.593571 6.801095 45 H 6.650616 4.785347 4.549739 4.342673 4.352447 46 H 4.261593 2.652493 2.816513 3.329978 3.639236 26 27 28 29 30 26 C 0.000000 27 C 1.392037 0.000000 28 H 2.140567 1.082230 0.000000 29 H 1.086665 2.143094 2.450673 0.000000 30 H 2.160989 3.409903 4.292816 2.490298 0.000000 31 H 3.401585 3.884031 4.965977 4.303067 2.491425 32 H 3.866237 3.402680 4.307365 4.952703 4.298715 33 H 5.788433 4.617646 4.883076 6.732533 7.061398 34 H 6.749239 5.659650 5.933481 7.685900 7.878523 35 H 6.879856 5.852553 5.947893 7.647174 8.122874 36 C 5.618976 4.925008 5.237565 6.355454 6.550947 37 C 4.528610 4.103546 4.547413 5.216207 5.296680 38 C 5.047627 4.965407 5.452002 5.590685 5.394814 39 C 6.444814 6.323114 6.753798 6.960677 6.706687 40 C 7.250864 6.884457 7.233985 7.845886 7.735490 41 C 6.900108 6.291496 6.579700 7.584469 7.667657 42 H 7.771892 7.037867 7.253083 8.476333 8.642161 43 H 8.323508 7.967848 8.296030 8.896582 8.745564 44 H 7.043360 7.091075 7.541245 7.469532 7.070534 45 H 4.576016 4.787219 5.338256 5.009132 4.653121 46 H 3.497891 3.031527 3.549025 4.243993 4.457837 31 32 33 34 35 31 H 0.000000 32 H 2.472971 0.000000 33 H 5.677260 3.238616 0.000000 34 H 6.356014 4.019710 2.189394 0.000000 35 H 7.042947 5.105296 3.954972 2.202187 0.000000 36 C 5.651763 4.315450 4.632728 3.369285 2.099206 37 C 4.691560 3.898307 5.064227 4.317833 3.410938 38 C 5.016126 4.832215 6.405380 5.573353 4.518777 39 C 6.191946 5.928936 7.253190 6.043628 4.710205 40 C 6.955948 6.223458 6.972427 5.421100 3.872085 41 C 6.724861 5.528215 5.763042 4.115412 2.484695 42 H 7.585723 6.149126 5.872077 3.968063 2.186913 43 H 7.933044 7.219832 7.856114 6.142988 4.522771 44 H 6.709381 6.763516 8.297850 7.104324 5.769962 45 H 4.636087 4.967729 6.941186 6.381075 5.489631 46 H 4.001894 3.220358 4.595497 4.341601 3.825852 36 37 38 39 40 36 C 0.000000 37 C 1.406029 0.000000 38 C 2.428733 1.391593 0.000000 39 C 2.815996 2.423125 1.398597 0.000000 40 C 2.437023 2.794268 2.414960 1.396819 0.000000 41 C 1.409478 2.418161 2.782541 2.414899 1.390834 42 H 2.158294 3.401625 3.869065 3.399655 2.150681 43 H 3.417054 3.880948 3.403724 2.159883 1.086727 44 H 3.902667 3.407698 2.161609 1.086676 2.157828 45 H 3.406461 2.141693 1.086734 2.162020 3.403785 46 H 2.163392 1.082440 2.140707 3.397734 3.876563 41 42 43 44 45 41 C 0.000000 42 H 1.087388 0.000000 43 H 2.146877 2.470531 0.000000 44 H 3.399945 4.297320 2.491191 0.000000 45 H 3.869221 4.955595 4.308380 2.497155 0.000000 46 H 3.405844 4.304489 4.963236 4.292921 2.449295 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.761581 1.274181 1.670539 2 6 0 0.645774 0.173549 2.593350 3 6 0 0.240672 -1.136072 2.518566 4 6 0 -0.113644 -1.977916 1.426742 5 6 0 -1.590577 -0.259404 0.358871 6 6 0 -1.156255 0.928772 0.464359 7 6 0 -1.482471 2.238309 -0.116947 8 8 0 -0.753459 3.208978 -0.135446 9 8 0 -2.702519 2.206534 -0.715913 10 6 0 -3.076521 3.417205 -1.390333 11 1 0 -4.059263 3.216570 -1.818731 12 1 0 -3.126717 4.252657 -0.686440 13 1 0 -2.356025 3.658585 -2.176386 14 6 0 -2.699050 -0.959069 -0.280481 15 8 0 -2.743147 -1.321938 -1.441348 16 8 0 -3.713502 -1.149763 0.594907 17 6 0 -4.877496 -1.786771 0.043455 18 1 0 -5.577276 -1.880301 0.874538 19 1 0 -5.310003 -1.176619 -0.754092 20 1 0 -4.625750 -2.771485 -0.360116 21 1 0 -0.993972 -2.586563 1.636051 22 6 0 0.795477 -2.486711 0.383531 23 6 0 2.137930 -2.728017 0.748489 24 6 0 3.038248 -3.297278 -0.152278 25 6 0 2.622033 -3.623187 -1.442781 26 6 0 1.296659 -3.383334 -1.819023 27 6 0 0.390689 -2.824779 -0.921804 28 1 0 -0.623801 -2.631732 -1.245475 29 1 0 0.966137 -3.620552 -2.826655 30 1 0 3.322448 -4.058793 -2.150396 31 1 0 4.065315 -3.475366 0.155023 32 1 0 2.469569 -2.457947 1.746890 33 1 0 -0.100842 -1.523389 3.481313 34 1 0 0.574056 0.555153 3.614061 35 1 0 0.343619 2.167640 2.132031 36 6 0 1.730482 1.648270 0.644237 37 6 0 2.220724 0.806345 -0.369539 38 6 0 3.194926 1.259486 -1.253919 39 6 0 3.690240 2.563969 -1.158726 40 6 0 3.194045 3.418090 -0.171118 41 6 0 2.221604 2.967503 0.715308 42 1 0 1.803254 3.647911 1.453171 43 1 0 3.561421 4.437794 -0.092292 44 1 0 4.449154 2.915043 -1.852744 45 1 0 3.563836 0.586321 -2.023169 46 1 0 1.845439 -0.204252 -0.467163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2139523 0.1963422 0.1278983 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2249.4606759405 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.47D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999717 -0.010369 0.003734 0.021084 Ang= -2.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.09698852 A.U. after 16 cycles NFock= 16 Conv=0.84D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.020472099 -0.027921326 0.002339477 2 6 -0.009651317 -0.000593495 -0.008458721 3 6 0.008863067 0.000289500 0.008764241 4 6 -0.000353020 -0.013181147 -0.014685689 5 6 -0.003101999 0.010442059 0.004261571 6 6 -0.009089423 0.011879608 0.010417641 7 6 0.000430423 0.005065368 -0.003113186 8 8 -0.000941025 -0.005935514 0.000121221 9 8 -0.002854456 0.000966867 0.002168615 10 6 -0.000147197 -0.000429720 -0.000484278 11 1 -0.000122194 0.000030781 -0.000095239 12 1 -0.000037018 -0.000058898 -0.000043604 13 1 0.000057973 0.000050562 0.000049791 14 6 0.000485300 -0.001674965 0.000751087 15 8 -0.001266318 0.003428188 0.001688484 16 8 -0.000606824 0.000359249 0.001698417 17 6 0.000155889 -0.000127661 0.000186172 18 1 -0.000110017 -0.000015655 0.000011999 19 1 -0.000057306 0.000124080 0.000007193 20 1 -0.000053779 -0.000007707 -0.000088510 21 1 0.002197459 0.004281265 0.002590465 22 6 -0.005210919 0.001920352 -0.004773040 23 6 -0.001264327 0.000533649 -0.003327674 24 6 -0.000575497 -0.000853803 -0.000629770 25 6 0.000241647 -0.000273939 0.000457803 26 6 0.000371367 0.000309865 -0.000867965 27 6 0.000965048 0.000107512 0.003422333 28 1 -0.000081558 -0.002687080 -0.000995643 29 1 0.000117981 0.000132558 0.000107406 30 1 0.000169237 -0.000164728 0.000070358 31 1 0.000045693 -0.000040397 0.000044198 32 1 0.000843664 -0.000239733 0.000612404 33 1 0.000041447 -0.002326095 -0.001344566 34 1 0.001296191 -0.001719243 0.000593959 35 1 -0.006775189 0.005583935 0.001376116 36 6 0.005291653 0.008376424 -0.003770320 37 6 -0.002970507 0.001764640 0.003053160 38 6 -0.000821666 0.000600489 -0.001477925 39 6 0.000443447 0.000152519 0.000796620 40 6 0.000168171 0.000971784 0.000161724 41 6 0.002788418 -0.000148720 -0.002097907 42 1 -0.000181263 0.001828438 0.000840278 43 1 0.000218467 0.000059380 -0.000379959 44 1 0.000228444 0.000146911 0.000011735 45 1 -0.000068701 0.000209475 -0.000746529 46 1 0.000448436 -0.001215633 0.000776060 ------------------------------------------------------------------- Cartesian Forces: Max 0.027921326 RMS 0.004555019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018472230 RMS 0.003075127 Search for a saddle point. Step number 11 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02883 0.00137 0.00842 0.01032 0.01089 Eigenvalues --- 0.01178 0.01183 0.01206 0.01525 0.01547 Eigenvalues --- 0.01615 0.01727 0.01776 0.01932 0.02010 Eigenvalues --- 0.02065 0.02090 0.02093 0.02111 0.02118 Eigenvalues --- 0.02132 0.02135 0.02142 0.02149 0.02150 Eigenvalues --- 0.02151 0.02154 0.02158 0.02159 0.02166 Eigenvalues --- 0.02243 0.02297 0.02356 0.02374 0.04676 Eigenvalues --- 0.04945 0.05304 0.05483 0.05811 0.07646 Eigenvalues --- 0.07795 0.09002 0.09611 0.10163 0.10172 Eigenvalues --- 0.10637 0.10643 0.14743 0.15729 0.15852 Eigenvalues --- 0.15970 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 0.16003 0.16011 Eigenvalues --- 0.16043 0.17028 0.20000 0.21993 0.22000 Eigenvalues --- 0.22002 0.22012 0.22885 0.23198 0.23468 Eigenvalues --- 0.24050 0.24592 0.24888 0.24951 0.25000 Eigenvalues --- 0.25000 0.25005 0.25027 0.25856 0.30188 Eigenvalues --- 0.31343 0.32217 0.33191 0.34290 0.34423 Eigenvalues --- 0.34443 0.34445 0.34452 0.34455 0.34753 Eigenvalues --- 0.34757 0.34777 0.34778 0.34864 0.34952 Eigenvalues --- 0.35083 0.35149 0.35152 0.35175 0.35181 Eigenvalues --- 0.35182 0.35188 0.35214 0.35383 0.35509 Eigenvalues --- 0.37284 0.39797 0.40040 0.41390 0.41596 Eigenvalues --- 0.41823 0.42038 0.43149 0.45293 0.45310 Eigenvalues --- 0.45874 0.46320 0.46399 0.46461 0.46578 Eigenvalues --- 0.46817 0.54139 0.55027 0.55197 0.64313 Eigenvalues --- 0.96753 0.97830 Eigenvectors required to have negative eigenvalues: R9 R2 D39 D28 D40 1 -0.63754 -0.53318 0.16740 0.16176 0.16123 D25 D6 D5 D18 D17 1 0.15251 -0.15248 -0.14191 -0.12642 -0.12345 RFO step: Lambda0=9.310629754D-03 Lambda=-1.43856931D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.15543326 RMS(Int)= 0.00527400 Iteration 2 RMS(Cart)= 0.01082473 RMS(Int)= 0.00074081 Iteration 3 RMS(Cart)= 0.00010128 RMS(Int)= 0.00073993 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00073993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72303 -0.00564 0.00000 -0.02257 -0.02240 2.70062 R2 4.33085 -0.01847 0.00000 0.08631 0.08686 4.41771 R3 2.05793 0.00034 0.00000 0.00091 0.00091 2.05884 R4 2.75926 0.01185 0.00000 0.03102 0.03102 2.79029 R5 2.59437 0.00395 0.00000 0.03165 0.03155 2.62593 R6 2.06371 -0.00021 0.00000 -0.00067 -0.00067 2.06304 R7 2.69000 -0.00501 0.00000 -0.02747 -0.02774 2.66227 R8 2.06450 -0.00015 0.00000 -0.00036 -0.00036 2.06414 R9 4.73374 -0.01842 0.00000 0.20827 0.20782 4.94156 R10 2.06079 -0.00033 0.00000 -0.00248 -0.00248 2.05831 R11 2.78609 -0.00190 0.00000 -0.01944 -0.01944 2.76665 R12 2.39893 -0.00388 0.00000 -0.02408 -0.02394 2.37499 R13 2.75603 -0.00197 0.00000 -0.01762 -0.01762 2.73841 R14 2.77682 0.00211 0.00000 0.00181 0.00181 2.77863 R15 2.29428 -0.00161 0.00000 -0.00172 -0.00172 2.29256 R16 2.56912 -0.00283 0.00000 -0.00554 -0.00554 2.56358 R17 2.71256 0.00070 0.00000 0.00168 0.00168 2.71424 R18 2.06107 -0.00010 0.00000 -0.00024 -0.00024 2.06083 R19 2.06661 0.00006 0.00000 0.00025 0.00025 2.06686 R20 2.06600 0.00001 0.00000 0.00017 0.00017 2.06617 R21 2.29991 -0.00080 0.00000 -0.00025 -0.00025 2.29965 R22 2.55762 0.00077 0.00000 0.00224 0.00224 2.55986 R23 2.71540 -0.00003 0.00000 -0.00028 -0.00028 2.71512 R24 2.06070 0.00005 0.00000 0.00019 0.00019 2.06089 R25 2.06615 -0.00006 0.00000 -0.00010 -0.00010 2.06604 R26 2.06656 -0.00008 0.00000 -0.00013 -0.00013 2.06643 R27 2.66820 -0.00139 0.00000 -0.00583 -0.00563 2.66257 R28 2.66045 -0.00021 0.00000 0.00461 0.00471 2.66516 R29 2.63616 -0.00049 0.00000 -0.00138 -0.00128 2.63487 R30 2.05253 -0.00050 0.00000 -0.00405 -0.00405 2.04848 R31 2.63537 0.00077 0.00000 0.00032 0.00020 2.63557 R32 2.05365 -0.00004 0.00000 -0.00011 -0.00011 2.05354 R33 2.64272 -0.00008 0.00000 0.00090 0.00070 2.64342 R34 2.05368 -0.00007 0.00000 -0.00027 -0.00027 2.05341 R35 2.63057 0.00000 0.00000 -0.00231 -0.00239 2.62818 R36 2.05350 0.00006 0.00000 0.00019 0.00019 2.05369 R37 2.04512 0.00255 0.00000 0.00927 0.00927 2.05439 R38 2.65701 -0.00044 0.00000 -0.00520 -0.00508 2.65193 R39 2.66353 -0.00010 0.00000 0.00038 0.00050 2.66402 R40 2.62973 0.00147 0.00000 0.00330 0.00330 2.63303 R41 2.04551 0.00093 0.00000 -0.00134 -0.00134 2.04418 R42 2.64297 -0.00193 0.00000 -0.00475 -0.00487 2.63810 R43 2.05363 0.00010 0.00000 -0.00003 -0.00003 2.05360 R44 2.63961 -0.00061 0.00000 -0.00230 -0.00241 2.63720 R45 2.05352 0.00010 0.00000 0.00013 0.00013 2.05365 R46 2.62830 0.00121 0.00000 0.00197 0.00197 2.63026 R47 2.05362 0.00009 0.00000 0.00015 0.00015 2.05377 R48 2.05487 -0.00114 0.00000 -0.00040 -0.00040 2.05446 A1 1.72610 0.00532 0.00000 0.00185 0.00216 1.72826 A2 1.90120 0.00015 0.00000 0.00204 0.00188 1.90308 A3 2.34501 -0.00808 0.00000 0.00718 0.00676 2.35177 A4 1.59631 0.00277 0.00000 0.01006 0.01003 1.60634 A5 1.79669 -0.00207 0.00000 -0.03480 -0.03492 1.76177 A6 1.92021 0.00574 0.00000 0.00586 0.00585 1.92606 A7 2.37093 -0.00537 0.00000 -0.00056 -0.00167 2.36926 A8 1.91446 0.00359 0.00000 -0.00602 -0.00704 1.90742 A9 1.94428 0.00192 0.00000 -0.01838 -0.01921 1.92508 A10 2.31770 -0.00547 0.00000 -0.00423 -0.00614 2.31156 A11 1.96322 0.00282 0.00000 -0.01189 -0.01302 1.95020 A12 1.96974 0.00262 0.00000 -0.00625 -0.00722 1.96252 A13 1.63886 0.00470 0.00000 -0.02628 -0.02518 1.61368 A14 1.96469 -0.00086 0.00000 0.01771 0.01592 1.98061 A15 2.20598 0.00146 0.00000 0.05894 0.05710 2.26308 A16 1.55956 0.00352 0.00000 -0.02326 -0.02385 1.53571 A17 1.87410 -0.00852 0.00000 -0.05708 -0.05576 1.81834 A18 2.02748 -0.00020 0.00000 -0.03017 -0.03342 1.99407 A19 1.98774 -0.00017 0.00000 -0.01898 -0.01970 1.96804 A20 1.88166 -0.00833 0.00000 -0.05399 -0.05360 1.82807 A21 2.41206 0.00840 0.00000 0.07279 0.07313 2.48519 A22 2.06134 -0.00098 0.00000 -0.01072 -0.01057 2.05077 A23 1.83347 -0.00033 0.00000 -0.03242 -0.03248 1.80099 A24 2.38227 0.00123 0.00000 0.04275 0.04266 2.42493 A25 2.19597 0.00546 0.00000 0.02530 0.02126 2.21723 A26 1.93124 -0.00255 0.00000 -0.01281 -0.01676 1.91447 A27 2.15416 -0.00263 0.00000 -0.00318 -0.00708 2.14708 A28 2.00546 -0.00027 0.00000 -0.00360 -0.00360 2.00186 A29 1.83813 0.00019 0.00000 0.00064 0.00064 1.83877 A30 1.93251 0.00007 0.00000 0.00153 0.00153 1.93404 A31 1.93084 -0.00016 0.00000 -0.00115 -0.00115 1.92969 A32 1.93049 -0.00009 0.00000 -0.00072 -0.00072 1.92977 A33 1.93052 -0.00004 0.00000 -0.00011 -0.00011 1.93041 A34 1.90112 0.00003 0.00000 -0.00018 -0.00018 1.90094 A35 2.20027 -0.00317 0.00000 -0.01403 -0.01488 2.18539 A36 1.93236 0.00022 0.00000 0.00090 0.00002 1.93238 A37 2.15048 0.00299 0.00000 0.01224 0.01133 2.16181 A38 2.00580 0.00032 0.00000 -0.00025 -0.00025 2.00555 A39 1.83938 -0.00009 0.00000 -0.00060 -0.00060 1.83878 A40 1.93156 -0.00015 0.00000 0.00091 0.00091 1.93247 A41 1.93299 0.00001 0.00000 -0.00033 -0.00033 1.93267 A42 1.92831 0.00011 0.00000 -0.00001 -0.00001 1.92830 A43 1.93024 0.00011 0.00000 0.00056 0.00056 1.93079 A44 1.90114 0.00001 0.00000 -0.00051 -0.00051 1.90064 A45 2.05146 0.00528 0.00000 0.04444 0.04296 2.09441 A46 2.16715 -0.00661 0.00000 -0.05070 -0.05150 2.11565 A47 2.06234 0.00134 0.00000 0.00139 0.00100 2.06334 A48 2.11351 -0.00109 0.00000 -0.00402 -0.00416 2.10935 A49 2.07762 0.00038 0.00000 -0.00056 -0.00144 2.07618 A50 2.09203 0.00071 0.00000 0.00495 0.00397 2.09601 A51 2.09471 0.00039 0.00000 0.00344 0.00362 2.09833 A52 2.08775 -0.00019 0.00000 -0.00153 -0.00169 2.08606 A53 2.10068 -0.00019 0.00000 -0.00176 -0.00191 2.09877 A54 2.08487 0.00036 0.00000 0.00194 0.00183 2.08671 A55 2.09885 0.00000 0.00000 0.00035 0.00036 2.09921 A56 2.09946 -0.00037 0.00000 -0.00227 -0.00226 2.09720 A57 2.10857 -0.00099 0.00000 -0.00651 -0.00657 2.10199 A58 2.09474 0.00034 0.00000 0.00191 0.00190 2.09664 A59 2.07979 0.00065 0.00000 0.00477 0.00477 2.08456 A60 2.10230 -0.00001 0.00000 0.00378 0.00392 2.10622 A61 2.09901 -0.00118 0.00000 -0.01152 -0.01168 2.08733 A62 2.08162 0.00119 0.00000 0.00723 0.00699 2.08861 A63 2.19536 -0.00650 0.00000 -0.00704 -0.00817 2.18719 A64 2.02147 0.00821 0.00000 0.01477 0.01355 2.03502 A65 2.06613 -0.00172 0.00000 -0.00939 -0.01002 2.05611 A66 2.10288 0.00124 0.00000 0.00648 0.00666 2.10954 A67 2.09809 -0.00176 0.00000 -0.01605 -0.01620 2.08189 A68 2.08221 0.00052 0.00000 0.00951 0.00936 2.09157 A69 2.10411 -0.00003 0.00000 0.00076 0.00075 2.10485 A70 2.07807 0.00073 0.00000 0.00594 0.00594 2.08400 A71 2.10100 -0.00070 0.00000 -0.00668 -0.00668 2.09432 A72 2.08592 -0.00043 0.00000 -0.00300 -0.00313 2.08279 A73 2.10040 -0.00004 0.00000 -0.00001 0.00004 2.10044 A74 2.09682 0.00047 0.00000 0.00307 0.00313 2.09995 A75 2.09543 0.00044 0.00000 -0.00032 -0.00033 2.09510 A76 2.10013 -0.00052 0.00000 -0.00215 -0.00215 2.09798 A77 2.08762 0.00008 0.00000 0.00247 0.00247 2.09009 A78 2.11147 0.00051 0.00000 0.00630 0.00650 2.11797 A79 2.07810 0.00005 0.00000 -0.00232 -0.00247 2.07563 A80 2.09295 -0.00053 0.00000 -0.00349 -0.00363 2.08933 D1 0.69103 0.00059 0.00000 0.05469 0.05464 0.74567 D2 -2.06047 -0.00090 0.00000 0.14680 0.14688 -1.91359 D3 2.34291 0.00549 0.00000 0.06652 0.06654 2.40945 D4 -0.40859 0.00399 0.00000 0.15863 0.15878 -0.24981 D5 -1.36926 0.00314 0.00000 0.10187 0.10186 -1.26740 D6 2.16242 0.00164 0.00000 0.19398 0.19410 2.35652 D7 -0.50647 -0.00269 0.00000 -0.03115 -0.03120 -0.53767 D8 2.73434 -0.00209 0.00000 -0.03094 -0.03117 2.70317 D9 -2.41620 -0.00376 0.00000 -0.03514 -0.03509 -2.45129 D10 0.82461 -0.00316 0.00000 -0.03493 -0.03506 0.78955 D11 1.93087 -0.01015 0.00000 -0.03975 -0.03952 1.89136 D12 -1.11151 -0.00956 0.00000 -0.03954 -0.03948 -1.15099 D13 0.86452 -0.00012 0.00000 -0.01043 -0.01047 0.85405 D14 -2.25362 0.00071 0.00000 0.07446 0.07468 -2.17894 D15 -1.16937 -0.00002 0.00000 0.02331 0.02301 -1.14636 D16 1.99569 0.00081 0.00000 0.10821 0.10816 2.10384 D17 -2.85199 -0.00382 0.00000 0.02433 0.02428 -2.82771 D18 0.31306 -0.00298 0.00000 0.10922 0.10943 0.42249 D19 0.12947 -0.00129 0.00000 0.00882 0.00894 0.13841 D20 -2.71473 -0.00192 0.00000 0.11018 0.11021 -2.60452 D21 2.87635 0.00044 0.00000 -0.08239 -0.08202 2.79433 D22 0.03215 -0.00019 0.00000 0.01897 0.01926 0.05140 D23 -0.81254 0.00087 0.00000 -0.04289 -0.04232 -0.85486 D24 -2.39947 -0.00485 0.00000 -0.00801 -0.00655 -2.40601 D25 1.19407 -0.00571 0.00000 -0.11525 -0.11611 1.07796 D26 2.03083 0.00152 0.00000 -0.14526 -0.14487 1.88595 D27 0.44390 -0.00420 0.00000 -0.11038 -0.10910 0.33480 D28 -2.24575 -0.00506 0.00000 -0.21762 -0.21866 -2.46441 D29 0.64315 0.00365 0.00000 0.03073 0.03120 0.67435 D30 -2.54981 0.00244 0.00000 0.03091 0.03176 -2.51804 D31 2.60800 0.00310 0.00000 0.04645 0.04599 2.65399 D32 -0.58495 0.00190 0.00000 0.04664 0.04655 -0.53840 D33 -1.62799 0.00285 0.00000 -0.00203 -0.00241 -1.63040 D34 1.46224 0.00164 0.00000 -0.00184 -0.00185 1.46039 D35 0.55085 -0.00136 0.00000 -0.00712 -0.00671 0.54414 D36 -2.66404 -0.00113 0.00000 -0.08649 -0.08588 -2.74991 D37 2.44654 -0.00160 0.00000 -0.05945 -0.06133 2.38521 D38 -0.76835 -0.00136 0.00000 -0.13882 -0.14050 -0.90885 D39 -2.12473 -0.00212 0.00000 -0.12938 -0.12821 -2.25294 D40 0.94356 -0.00189 0.00000 -0.20875 -0.20737 0.73619 D41 -0.05827 -0.00067 0.00000 0.00317 0.00324 -0.05502 D42 2.94393 -0.00171 0.00000 -0.00467 -0.00476 2.93917 D43 -3.12646 0.00194 0.00000 0.01017 0.01040 -3.11606 D44 -0.12426 0.00091 0.00000 0.00233 0.00239 -0.12187 D45 -1.62716 0.00315 0.00000 -0.06636 -0.06600 -1.69316 D46 1.52737 0.00007 0.00000 0.00960 0.00947 1.53683 D47 1.44394 0.00083 0.00000 -0.07245 -0.07232 1.37163 D48 -1.68471 -0.00226 0.00000 0.00351 0.00315 -1.68156 D49 0.20324 -0.00369 0.00000 -0.01918 -0.01966 0.18357 D50 -3.00158 0.00107 0.00000 0.14232 0.14263 -2.85894 D51 -2.81110 -0.00269 0.00000 -0.01241 -0.01272 -2.82382 D52 0.26727 0.00208 0.00000 0.14909 0.14958 0.41685 D53 -3.07491 -0.00270 0.00000 -0.08243 -0.08123 3.12705 D54 0.00526 0.00228 0.00000 0.07571 0.07450 0.07976 D55 3.12853 0.00001 0.00000 0.00271 0.00271 3.13124 D56 -1.06736 0.00005 0.00000 0.00304 0.00304 -1.06433 D57 1.04210 0.00003 0.00000 0.00306 0.00306 1.04516 D58 3.10068 0.00149 0.00000 -0.03980 -0.04023 3.06045 D59 -0.02841 -0.00144 0.00000 0.03382 0.03425 0.00584 D60 3.12196 0.00005 0.00000 0.00320 0.00320 3.12516 D61 -1.07630 0.00005 0.00000 0.00332 0.00332 -1.07299 D62 1.03398 -0.00003 0.00000 0.00307 0.00307 1.03705 D63 3.06230 -0.00018 0.00000 -0.05625 -0.05835 3.00396 D64 -0.08567 0.00031 0.00000 0.01151 0.00967 -0.07600 D65 -0.01051 -0.00004 0.00000 0.02064 0.02082 0.01031 D66 3.12470 0.00045 0.00000 0.08839 0.08884 -3.06964 D67 -3.06583 -0.00031 0.00000 0.04694 0.04494 -3.02089 D68 0.10032 0.00001 0.00000 0.07105 0.06933 0.16964 D69 0.00204 0.00007 0.00000 -0.03123 -0.03117 -0.02913 D70 -3.11500 0.00040 0.00000 -0.00712 -0.00678 -3.12178 D71 0.01361 -0.00013 0.00000 -0.00058 -0.00097 0.01264 D72 -3.13825 0.00019 0.00000 0.01654 0.01656 -3.12169 D73 -3.12155 -0.00062 0.00000 -0.06887 -0.06974 3.09190 D74 0.00978 -0.00029 0.00000 -0.05175 -0.05221 -0.04244 D75 -0.00801 0.00025 0.00000 -0.00924 -0.00906 -0.01707 D76 3.13224 0.00019 0.00000 0.00442 0.00461 3.13685 D77 -3.13926 -0.00008 0.00000 -0.02649 -0.02672 3.11721 D78 0.00099 -0.00014 0.00000 -0.01283 -0.01305 -0.01205 D79 -0.00037 -0.00022 0.00000 -0.00153 -0.00135 -0.00172 D80 3.12631 -0.00012 0.00000 0.01196 0.01173 3.13804 D81 -3.14063 -0.00016 0.00000 -0.01519 -0.01500 3.12756 D82 -0.01394 -0.00006 0.00000 -0.00170 -0.00193 -0.01587 D83 0.00332 0.00006 0.00000 0.02220 0.02184 0.02517 D84 3.12060 -0.00030 0.00000 -0.00193 -0.00282 3.11778 D85 -3.12349 -0.00004 0.00000 0.00885 0.00888 -3.11460 D86 -0.00621 -0.00039 0.00000 -0.01529 -0.01578 -0.02199 D87 -3.08623 0.00017 0.00000 0.05554 0.05493 -3.03130 D88 0.05134 0.00069 0.00000 0.03874 0.03835 0.08969 D89 0.03136 -0.00057 0.00000 -0.03102 -0.03087 0.00050 D90 -3.11426 -0.00005 0.00000 -0.04782 -0.04744 3.12149 D91 3.08989 -0.00053 0.00000 -0.05107 -0.05138 3.03851 D92 -0.09087 0.00027 0.00000 -0.03648 -0.03674 -0.12760 D93 -0.03007 0.00032 0.00000 0.02720 0.02714 -0.00292 D94 3.07236 0.00112 0.00000 0.04179 0.04179 3.11415 D95 -0.01340 0.00044 0.00000 0.01518 0.01513 0.00174 D96 3.13204 0.00045 0.00000 0.00793 0.00792 3.13996 D97 3.13218 -0.00006 0.00000 0.03188 0.03186 -3.11914 D98 -0.00557 -0.00006 0.00000 0.02464 0.02464 0.01908 D99 -0.00676 -0.00009 0.00000 0.00508 0.00518 -0.00158 D100 -3.13886 -0.00011 0.00000 -0.00244 -0.00237 -3.14124 D101 3.13094 -0.00009 0.00000 0.01245 0.01247 -3.13978 D102 -0.00116 -0.00011 0.00000 0.00493 0.00491 0.00375 D103 0.00817 -0.00017 0.00000 -0.00902 -0.00899 -0.00082 D104 -3.12956 -0.00012 0.00000 -0.00900 -0.00907 -3.13864 D105 3.14029 -0.00016 0.00000 -0.00153 -0.00146 3.13884 D106 0.00256 -0.00010 0.00000 -0.00151 -0.00154 0.00102 D107 0.01054 0.00007 0.00000 -0.00731 -0.00742 0.00312 D108 -3.09155 -0.00075 0.00000 -0.02204 -0.02221 -3.11376 D109 -3.13488 0.00002 0.00000 -0.00733 -0.00735 3.14095 D110 0.04621 -0.00080 0.00000 -0.02206 -0.02214 0.02407 Item Value Threshold Converged? Maximum Force 0.018472 0.000450 NO RMS Force 0.003075 0.000300 NO Maximum Displacement 0.572083 0.001800 NO RMS Displacement 0.157051 0.001200 NO Predicted change in Energy=-4.010125D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062907 0.035883 0.011465 2 6 0 -0.006764 -0.096271 1.433342 3 6 0 0.997453 -0.099419 2.393795 4 6 0 2.377725 0.174703 2.327047 5 6 0 2.703588 -1.393359 0.259919 6 6 0 1.749305 -1.327841 -0.555296 7 6 0 1.427336 -1.762588 -1.922543 8 8 0 0.545857 -1.333633 -2.637232 9 8 0 2.194543 -2.830813 -2.255131 10 6 0 1.953116 -3.357118 -3.569555 11 1 0 2.648013 -4.190430 -3.679059 12 1 0 0.920028 -3.703091 -3.665922 13 1 0 2.143908 -2.594598 -4.329566 14 6 0 4.008363 -1.993136 0.454146 15 8 0 5.042940 -1.602285 -0.053583 16 8 0 3.910839 -3.123337 1.194499 17 6 0 5.140044 -3.849786 1.354686 18 1 0 4.889360 -4.707131 1.980367 19 1 0 5.522168 -4.182005 0.385706 20 1 0 5.897212 -3.227366 1.839499 21 1 0 2.986722 -0.521179 2.902591 22 6 0 3.068045 1.410241 1.952426 23 6 0 2.471658 2.658812 2.218104 24 6 0 3.177422 3.844973 2.020527 25 6 0 4.486280 3.811464 1.539994 26 6 0 5.093514 2.579045 1.277018 27 6 0 4.401556 1.392236 1.493631 28 1 0 4.877570 0.442209 1.264024 29 1 0 6.111841 2.542253 0.899237 30 1 0 5.035521 4.735566 1.381538 31 1 0 2.702669 4.795137 2.250073 32 1 0 1.471362 2.684537 2.635021 33 1 0 0.738072 -0.728519 3.248234 34 1 0 -0.858971 -0.687201 1.774497 35 1 0 -0.778423 -0.684059 -0.384404 36 6 0 0.119667 1.153000 -0.936658 37 6 0 1.196609 2.052745 -0.932588 38 6 0 1.212265 3.152852 -1.787524 39 6 0 0.153043 3.384598 -2.666854 40 6 0 -0.926600 2.500522 -2.684782 41 6 0 -0.940375 1.400159 -1.832533 42 1 0 -1.771770 0.700600 -1.869224 43 1 0 -1.757444 2.665855 -3.365600 44 1 0 0.169666 4.243755 -3.332125 45 1 0 2.057606 3.835329 -1.763412 46 1 0 2.014039 1.896461 -0.241556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429109 0.000000 3 C 2.611162 1.389580 0.000000 4 C 3.367176 2.560845 1.408812 0.000000 5 C 3.123772 3.225735 3.023012 2.614961 0.000000 6 C 2.337749 2.924931 3.281987 3.310657 1.256791 7 C 3.032442 4.011885 4.645612 4.766063 2.555052 8 O 3.043314 4.290225 5.199852 5.502261 3.612873 9 O 4.295519 5.091985 5.523229 5.482977 2.941238 10 C 5.329213 6.285160 6.862029 6.886506 4.368574 11 H 6.231434 7.067293 7.506016 7.429721 4.831382 12 H 5.335659 6.314316 7.050718 7.285454 4.891644 13 H 5.534799 6.639137 7.262497 7.213473 4.776986 14 C 4.570353 4.547326 4.051418 3.296402 1.449102 15 O 5.362602 5.475266 4.961273 3.991047 2.369494 16 O 5.212571 4.956590 4.366945 3.809222 2.307319 17 C 6.631241 6.370612 5.683842 4.977188 3.628893 18 H 7.134262 6.747688 6.045567 5.500982 4.326503 19 H 7.008829 6.954125 6.416617 5.712900 3.966959 20 H 7.036584 6.695196 5.839429 4.919203 4.007230 21 H 4.239005 3.361577 2.096175 1.089211 2.797244 22 C 3.931800 3.463160 2.600237 1.464047 3.295084 23 C 4.262984 3.787996 3.132409 2.488271 4.506480 24 C 5.389362 5.100708 4.522147 3.768865 5.546564 25 C 6.106268 5.955603 5.309981 4.276854 5.648606 26 C 5.887102 5.761475 5.019868 3.776100 4.746180 27 C 4.895706 4.653233 3.824036 2.504568 3.487790 28 H 5.112955 4.916843 4.077382 2.729615 3.017239 29 H 6.722911 6.684639 5.947192 4.646240 5.245374 30 H 7.068104 6.983837 6.380262 5.362773 6.652794 31 H 5.942245 5.651013 5.185084 4.632486 6.500630 32 H 4.031426 3.370724 2.834288 2.686189 4.877368 33 H 3.420900 2.061153 1.092296 2.086351 3.638034 34 H 2.065152 1.091715 2.043362 3.394760 3.935026 35 H 1.089491 2.060376 3.348720 4.248612 3.611462 36 C 1.476557 2.682082 3.664830 4.087501 3.819999 37 C 2.558388 3.415260 3.966900 3.943006 3.945718 38 C 3.818104 4.734639 5.301588 5.211272 5.204238 39 C 4.293474 5.380854 6.201739 6.339691 6.156309 40 C 3.753686 4.954632 6.021098 6.437890 6.083736 41 C 2.455917 3.711721 4.885260 5.460187 5.045846 42 H 2.626605 3.828471 5.146063 5.924827 5.380218 43 H 4.603562 5.807243 6.957502 7.464027 7.037217 44 H 5.379579 6.447994 7.234262 7.311562 7.148468 45 H 4.699208 5.471594 5.821386 5.498592 5.643610 46 H 2.799906 3.295438 3.458621 3.113589 3.398509 6 7 8 9 10 6 C 0.000000 7 C 1.470386 0.000000 8 O 2.404741 1.213172 0.000000 9 O 2.312272 1.356586 2.259583 0.000000 10 C 3.639404 2.351940 2.635166 1.436313 0.000000 11 H 4.331280 3.235710 3.696722 2.020338 1.090542 12 H 4.000688 2.657495 2.610084 2.091791 1.093734 13 H 4.000687 2.645652 2.647224 2.088454 1.093368 14 C 2.562213 3.516178 4.688338 3.366278 4.719604 15 O 3.342914 4.073243 5.193378 3.803875 4.998851 16 O 3.310259 4.211339 5.404471 3.864090 5.155923 17 C 4.637386 5.374089 6.585817 4.769178 5.886203 18 H 5.263947 5.990714 7.181137 5.359296 6.422282 19 H 4.823508 5.286704 6.481901 4.457894 5.390979 20 H 5.152511 6.023150 7.229408 5.534709 6.695566 21 H 3.760171 5.220604 6.107990 5.706492 7.141398 22 C 3.940157 5.270119 5.912295 6.037639 7.379909 23 C 4.909883 6.146897 6.574390 7.086791 8.364048 24 C 5.952511 7.074980 7.445657 7.988330 9.198808 25 C 6.188193 7.239914 7.710263 7.985917 9.160403 26 C 5.459384 6.521337 7.163210 7.081431 8.281872 27 C 4.316406 5.519887 6.273819 6.062860 7.361188 28 H 4.028529 5.188396 6.094025 5.504158 6.808143 29 H 6.010409 6.959791 7.649135 7.359694 8.489268 30 H 7.163481 8.134001 8.552355 8.862653 9.975274 31 H 6.802195 7.876609 8.130154 8.871875 10.044360 32 H 5.133668 6.367908 6.693198 7.406461 8.673549 33 H 3.981032 5.318019 5.919613 6.068606 7.407302 34 H 3.555483 4.477919 4.674908 5.491532 6.602665 35 H 2.614013 2.897321 2.692749 4.116637 4.975112 36 C 2.992613 3.344043 3.042521 4.681266 5.534876 37 C 3.446184 3.948419 3.846666 5.156950 6.065684 38 C 4.677971 4.921995 4.614613 6.081758 6.790008 39 C 5.404980 5.354563 4.734647 6.555041 7.036041 40 C 5.133376 4.929111 4.107449 6.192679 6.586922 41 C 4.038279 3.951851 3.214039 5.282748 5.832772 42 H 4.270708 4.037873 3.177945 5.324607 5.764632 43 H 6.012047 5.642371 4.672432 6.860373 7.077151 44 H 6.422517 6.296412 5.633085 7.437039 7.810912 45 H 5.311584 5.635534 5.455925 6.685655 7.416493 46 H 3.250329 4.069223 4.281159 5.141418 6.219275 11 12 13 14 15 11 H 0.000000 12 H 1.795440 0.000000 13 H 1.795539 1.779623 0.000000 14 C 4.874632 5.425562 5.169318 0.000000 15 O 5.057495 5.870331 5.260523 1.216924 0.000000 16 O 5.146356 5.736267 5.823822 1.354617 2.270014 17 C 5.627152 6.560226 6.546988 2.353470 2.654037 18 H 6.108987 6.974545 7.198303 3.235935 3.714918 19 H 4.978268 6.150182 6.013841 2.662223 2.660374 20 H 6.476054 7.436958 7.248797 2.647692 2.637125 21 H 7.542960 7.585588 7.570568 3.034022 3.759759 22 C 7.953462 7.894680 7.507076 3.835625 4.123056 23 C 9.039898 8.803586 8.401055 5.207076 5.470740 24 C 9.865762 9.716213 9.102742 6.101437 6.120025 25 C 9.728722 9.812657 8.998670 5.924597 5.670805 26 C 8.738934 9.017531 8.179275 4.770693 4.388231 27 C 7.810109 8.043904 7.409551 3.563128 3.431093 28 H 7.132064 7.559763 6.927002 2.709673 2.437907 29 H 8.848046 9.316647 8.334993 5.019211 4.384929 30 H 10.534859 10.659506 9.731878 6.869538 6.498306 31 H 10.765594 10.506983 9.910199 7.142188 7.191015 32 H 9.408362 8.989307 8.765104 5.750932 6.193675 33 H 7.976221 7.529060 7.929797 4.483413 5.495212 34 H 7.369723 6.469821 7.065057 5.209581 6.245944 35 H 5.906764 4.771546 5.268252 5.032909 5.902614 36 C 6.516560 5.627707 5.445537 5.191770 5.710520 37 C 6.973300 6.377872 5.833921 5.118413 5.378304 38 C 7.717712 7.114614 6.353198 6.270921 6.347594 39 C 8.039308 7.198731 6.517587 7.316020 7.457163 40 C 7.650836 6.546563 6.172000 7.375615 7.706598 41 C 6.894989 5.732850 5.630813 6.421321 6.926716 42 H 6.836093 5.465015 5.678393 6.787062 7.418902 43 H 8.155670 6.915383 6.619830 8.339137 8.685143 44 H 8.797616 7.989169 7.187182 8.244408 8.286967 45 H 8.272309 7.857570 6.923623 6.534066 6.434546 46 H 7.019159 6.654181 6.074397 4.426093 4.631501 16 17 18 19 20 16 O 0.000000 17 C 1.436779 0.000000 18 H 2.020766 1.090579 0.000000 19 H 2.090766 1.093302 1.794199 0.000000 20 H 2.091058 1.093505 1.795916 1.779188 0.000000 21 H 3.246967 4.255870 4.689640 5.115158 4.113947 22 C 4.673123 5.684923 6.382805 6.304803 5.433630 23 C 6.045847 7.087145 7.756219 7.711035 6.820913 24 C 7.055322 7.968974 8.721859 8.520730 7.579446 25 C 6.967206 7.691326 8.539488 8.142541 7.185092 26 C 5.824319 6.429469 7.322892 6.833006 5.888695 27 C 4.551998 5.295608 6.138172 5.792705 4.867991 28 H 3.694932 4.300968 5.198941 4.750821 3.851833 29 H 6.085269 6.481511 7.430806 6.769569 5.849672 30 H 7.941175 8.586031 9.462796 8.986188 8.022502 31 H 8.079365 9.026473 9.754356 9.592419 8.644896 32 H 6.462009 7.602359 8.169947 8.283589 7.427759 33 H 4.474308 5.718846 5.888127 6.558064 5.903007 34 H 5.387230 6.794584 7.017516 7.406843 7.218218 35 H 5.516538 6.933578 7.341731 7.247492 7.481861 36 C 6.099334 7.448645 8.099392 7.707006 7.763677 37 C 6.219596 7.458027 8.235147 7.701978 7.593399 38 C 7.454214 8.621941 9.460305 8.780564 8.706963 39 C 8.448922 9.663295 10.464485 9.767246 9.849911 40 C 8.371227 9.666845 10.370115 9.781138 9.992109 41 C 7.291037 8.642441 9.264071 8.823015 9.036061 42 H 7.503395 8.881035 9.403912 9.062343 9.380663 43 H 9.297241 10.597643 11.274764 10.675122 10.973462 44 H 9.421292 10.591329 11.428755 10.651993 10.740956 45 H 7.785033 8.847878 9.747222 8.994417 8.809381 46 H 5.555041 6.733442 7.537363 7.046145 6.757472 21 22 23 24 25 21 H 0.000000 22 C 2.154022 0.000000 23 C 3.293351 1.408969 0.000000 24 C 4.458440 2.438139 1.394315 0.000000 25 C 4.783006 2.819107 2.418086 1.394685 0.000000 26 C 4.085640 2.434092 2.786778 2.413874 1.398837 27 C 2.765517 1.410343 2.419418 2.791423 2.421154 28 H 2.681104 2.164570 3.407640 3.878350 3.403108 29 H 4.812942 3.413993 3.873490 3.400763 2.159609 30 H 5.843334 3.905722 3.403842 2.157313 1.086619 31 H 5.363738 3.417545 2.149016 1.086689 2.157103 32 H 3.555915 2.153872 1.084009 2.152871 3.399821 33 H 2.284488 3.417921 3.942144 5.326773 6.130138 34 H 4.011174 4.455601 4.741907 6.074010 6.990328 35 H 5.000718 4.964089 5.339556 6.476459 7.185410 36 C 5.075699 4.135930 4.213295 5.034036 5.680541 37 C 4.953604 3.498341 3.452525 3.982033 4.475342 38 C 6.216461 4.524140 4.227907 4.340751 4.714373 39 C 7.369094 5.808018 5.455781 5.597352 6.054480 40 C 7.460798 6.216881 5.967538 6.386743 6.990463 41 C 6.444768 5.513026 5.443697 6.146498 6.829123 42 H 6.848811 6.207448 6.208666 7.036458 7.775824 43 H 8.482602 7.289947 7.004506 7.399567 8.022553 44 H 8.337391 6.660022 6.214197 6.152764 6.523617 45 H 6.450892 4.550768 4.172301 3.946172 4.100185 46 H 4.083719 2.482116 2.615439 3.204244 3.599046 26 27 28 29 30 26 C 0.000000 27 C 1.390770 0.000000 28 H 2.147760 1.087134 0.000000 29 H 1.086767 2.144974 2.463063 0.000000 30 H 2.159831 3.404751 4.297869 2.490322 0.000000 31 H 3.402064 3.877906 4.964924 4.303800 2.490000 32 H 3.869792 3.399831 4.302316 4.956535 4.298974 33 H 5.813394 4.582287 4.737418 6.715141 7.197836 34 H 6.807931 5.663576 5.868905 7.732249 8.019094 35 H 6.920102 5.888140 5.998003 7.715734 8.142041 36 C 5.627888 4.929312 5.290167 6.419243 6.509565 37 C 4.510567 4.073635 4.579127 5.268273 5.223979 38 C 4.978430 4.902787 5.485799 5.621153 5.212027 39 C 6.372699 6.271284 6.814001 6.995271 6.484843 40 C 7.207205 6.861245 7.315608 7.898518 7.554951 41 C 6.889622 6.292826 6.659941 7.648575 7.560856 42 H 7.782000 7.063789 7.355116 8.556131 8.554977 43 H 8.276295 7.947800 8.390556 8.951523 8.541862 44 H 6.946923 7.023388 7.598730 7.490593 6.792426 45 H 4.476516 4.697992 5.350779 5.019817 4.423699 46 H 3.500736 2.994220 3.547031 4.302376 4.452450 31 32 33 34 35 31 H 0.000000 32 H 2.473648 0.000000 33 H 5.946994 3.544389 0.000000 34 H 6.554959 4.188027 2.173512 0.000000 35 H 7.005716 5.052315 3.936723 2.160405 0.000000 36 C 5.485646 4.114556 4.629888 3.419713 2.118097 37 C 4.462988 3.633522 5.042317 4.365893 3.419262 38 C 4.606581 4.454812 6.375638 5.632408 4.544609 39 C 5.715452 5.507987 7.228295 6.109772 4.757223 40 C 6.541380 5.838183 6.956904 5.481909 3.931317 41 C 6.439357 5.236902 5.758702 4.168257 2.543083 42 H 7.331743 5.894246 5.876229 4.004485 2.260246 43 H 7.480791 6.814175 7.841695 6.202487 4.589983 44 H 6.154760 6.303364 8.267268 7.172866 5.819904 45 H 4.176769 4.584126 6.905539 6.440225 5.510861 46 H 3.883909 3.031544 4.549423 4.358207 3.804909 36 37 38 39 40 36 C 0.000000 37 C 1.403339 0.000000 38 C 2.432519 1.393340 0.000000 39 C 2.823955 2.422920 1.396022 0.000000 40 C 2.442627 2.789033 2.409430 1.395544 0.000000 41 C 1.409741 2.408832 2.776296 2.414467 1.391875 42 H 2.156822 3.393650 3.863248 3.397788 2.149225 43 H 3.422285 3.875807 3.398038 2.157498 1.086807 44 H 3.910694 3.407773 2.159369 1.086744 2.158637 45 H 3.410868 2.146903 1.086719 2.155626 3.396487 46 H 2.150476 1.081731 2.147411 3.399989 3.870608 41 42 43 44 45 41 C 0.000000 42 H 1.087174 0.000000 43 H 2.149392 2.470137 0.000000 44 H 3.401030 4.296883 2.490911 0.000000 45 H 3.862994 4.949934 4.299917 2.488371 0.000000 46 H 3.392062 4.290890 4.957389 4.296873 2.465188 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.689746 1.364187 1.651432 2 6 0 0.547796 0.318358 2.614990 3 6 0 0.192625 -1.024641 2.581239 4 6 0 -0.036364 -1.921092 1.518842 5 6 0 -1.621026 -0.240235 0.293449 6 6 0 -1.224882 0.949650 0.375725 7 6 0 -1.520037 2.260253 -0.221969 8 8 0 -0.809186 3.243324 -0.215063 9 8 0 -2.790216 2.269810 -0.698289 10 6 0 -3.199353 3.512230 -1.291580 11 1 0 -4.223960 3.348388 -1.627167 12 1 0 -3.159920 4.323997 -0.559642 13 1 0 -2.553483 3.765312 -2.136716 14 6 0 -2.641231 -1.071114 -0.313771 15 8 0 -2.639817 -1.452018 -1.469546 16 8 0 -3.664112 -1.281479 0.549043 17 6 0 -4.776347 -2.009008 0.003178 18 1 0 -5.490057 -2.102870 0.822427 19 1 0 -5.222775 -1.463480 -0.832533 20 1 0 -4.459532 -2.995427 -0.346622 21 1 0 -0.901383 -2.564809 1.672959 22 6 0 0.876988 -2.381689 0.471430 23 6 0 2.255830 -2.494182 0.738517 24 6 0 3.117716 -3.082529 -0.186207 25 6 0 2.625438 -3.556901 -1.401846 26 6 0 1.257906 -3.457159 -1.678703 27 6 0 0.390576 -2.891403 -0.750316 28 1 0 -0.666420 -2.799867 -0.987466 29 1 0 0.864860 -3.820807 -2.624397 30 1 0 3.297114 -4.011565 -2.124945 31 1 0 4.174396 -3.174857 0.050002 32 1 0 2.632214 -2.168054 1.701352 33 1 0 -0.304125 -1.335021 3.503202 34 1 0 0.294763 0.752789 3.584055 35 1 0 0.267085 2.282177 2.058422 36 6 0 1.670244 1.675657 0.592266 37 6 0 2.133668 0.771347 -0.375630 38 6 0 3.157055 1.125023 -1.252550 39 6 0 3.745648 2.389089 -1.184932 40 6 0 3.297828 3.301533 -0.228665 41 6 0 2.273536 2.948687 0.645202 42 1 0 1.911096 3.672571 1.370858 43 1 0 3.744129 4.290446 -0.165305 44 1 0 4.543345 2.660732 -1.871155 45 1 0 3.498585 0.405541 -1.991915 46 1 0 1.700566 -0.218658 -0.425181 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2163462 0.1963302 0.1280920 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2251.0750608462 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.39D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999931 0.009921 0.000874 -0.006173 Ang= 1.34 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.09929296 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.008352022 -0.011828023 0.001935369 2 6 -0.007072616 -0.005316859 -0.014810663 3 6 0.014805870 -0.001818013 0.004445112 4 6 -0.004521561 -0.006674256 -0.005850430 5 6 -0.005742719 0.006791533 -0.000516713 6 6 0.001706242 0.008545890 0.005113473 7 6 -0.014243084 -0.008590186 0.004924218 8 8 0.003236126 0.002319681 -0.001330955 9 8 0.003192323 0.003093337 -0.000587626 10 6 0.000042657 -0.000331396 -0.000754772 11 1 0.000110055 0.000108698 0.000059281 12 1 0.000023495 0.000225853 0.000368815 13 1 0.000004791 -0.000226910 -0.000084673 14 6 -0.001984481 -0.007189617 -0.005822311 15 8 0.000914606 0.003280487 0.005084775 16 8 0.000997391 0.002910906 0.003112721 17 6 0.000332025 -0.000334905 0.000201594 18 1 0.000042724 0.000113637 0.000015864 19 1 -0.000185052 0.000154114 -0.000119474 20 1 0.000052308 -0.000083912 0.000066827 21 1 0.000207770 0.002856029 0.004201093 22 6 0.001704879 0.000341390 -0.001197438 23 6 -0.000193626 -0.000608395 0.000293783 24 6 -0.000761129 0.000262852 -0.000636929 25 6 0.000178314 0.000078318 0.000122372 26 6 0.000157473 -0.000472567 -0.000567564 27 6 0.000603486 -0.000737553 -0.000937976 28 1 -0.000120673 0.001750452 0.000477155 29 1 -0.000039598 0.000108968 0.000145806 30 1 -0.000026318 0.000065444 0.000075162 31 1 -0.000053214 0.000032643 -0.000229217 32 1 -0.001821382 0.000137384 -0.001086741 33 1 -0.000265472 -0.000197009 -0.000925511 34 1 0.000926562 -0.000262652 0.000784614 35 1 -0.005953154 0.006198498 -0.000090093 36 6 0.002146076 0.008025701 0.005172529 37 6 -0.000460945 0.000922438 0.002897725 38 6 0.000487525 0.000564371 -0.000652461 39 6 0.000563897 0.000331265 0.000436103 40 6 -0.000016831 -0.000714079 0.000266184 41 6 0.001409413 -0.003977449 -0.002403051 42 1 -0.000240455 0.000976091 0.000472563 43 1 -0.000109559 -0.000267608 0.000036427 44 1 0.000075307 0.000045308 -0.000028825 45 1 0.000306695 -0.000188397 0.000153955 46 1 0.001231831 -0.000421503 -0.002230096 ------------------------------------------------------------------- Cartesian Forces: Max 0.014810663 RMS 0.003589249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010169207 RMS 0.002166705 Search for a saddle point. Step number 12 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03135 0.00087 0.00585 0.01029 0.01084 Eigenvalues --- 0.01181 0.01197 0.01206 0.01504 0.01569 Eigenvalues --- 0.01642 0.01725 0.01923 0.01953 0.02057 Eigenvalues --- 0.02071 0.02089 0.02109 0.02117 0.02128 Eigenvalues --- 0.02133 0.02140 0.02149 0.02150 0.02151 Eigenvalues --- 0.02153 0.02156 0.02159 0.02166 0.02204 Eigenvalues --- 0.02295 0.02305 0.02362 0.03317 0.04641 Eigenvalues --- 0.04984 0.05313 0.05486 0.05840 0.07592 Eigenvalues --- 0.07767 0.08972 0.09557 0.10163 0.10172 Eigenvalues --- 0.10637 0.10643 0.14560 0.15559 0.15705 Eigenvalues --- 0.15965 0.15971 0.15997 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16025 Eigenvalues --- 0.16033 0.16982 0.19956 0.21998 0.22000 Eigenvalues --- 0.22003 0.22017 0.22853 0.23169 0.23457 Eigenvalues --- 0.24023 0.24570 0.24797 0.24938 0.25000 Eigenvalues --- 0.25000 0.25008 0.25035 0.25917 0.30073 Eigenvalues --- 0.31398 0.32208 0.33176 0.34291 0.34423 Eigenvalues --- 0.34443 0.34445 0.34452 0.34455 0.34753 Eigenvalues --- 0.34757 0.34777 0.34778 0.34864 0.34953 Eigenvalues --- 0.35087 0.35149 0.35152 0.35175 0.35181 Eigenvalues --- 0.35182 0.35188 0.35215 0.35405 0.35506 Eigenvalues --- 0.37237 0.39797 0.40040 0.41382 0.41589 Eigenvalues --- 0.41825 0.42033 0.43094 0.45294 0.45312 Eigenvalues --- 0.45873 0.46321 0.46399 0.46460 0.46594 Eigenvalues --- 0.46814 0.54140 0.54983 0.55194 0.64294 Eigenvalues --- 0.96753 0.97830 Eigenvectors required to have negative eigenvalues: R9 R2 D28 D25 D39 1 -0.62915 -0.50655 0.17364 0.17341 0.16730 D6 D5 D40 D17 D18 1 -0.16671 -0.16129 0.15644 -0.12404 -0.11496 RFO step: Lambda0=3.071498710D-04 Lambda=-1.26062143D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15713806 RMS(Int)= 0.00587070 Iteration 2 RMS(Cart)= 0.01391954 RMS(Int)= 0.00116902 Iteration 3 RMS(Cart)= 0.00005924 RMS(Int)= 0.00116863 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00116863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70062 -0.01017 0.00000 -0.02021 -0.02028 2.68034 R2 4.41771 -0.00929 0.00000 -0.14613 -0.14602 4.27169 R3 2.05884 -0.00015 0.00000 0.00027 0.00027 2.05911 R4 2.79029 0.00203 0.00000 0.02731 0.02731 2.81760 R5 2.62593 0.00614 0.00000 0.03678 0.03666 2.66259 R6 2.06304 -0.00034 0.00000 -0.00212 -0.00212 2.06092 R7 2.66227 -0.00852 0.00000 -0.01651 -0.01659 2.64568 R8 2.06414 -0.00055 0.00000 -0.00296 -0.00296 2.06118 R9 4.94156 -0.00816 0.00000 -0.04909 -0.04910 4.89246 R10 2.05831 0.00051 0.00000 0.00209 0.00209 2.06040 R11 2.76665 0.00154 0.00000 0.01315 0.01315 2.77980 R12 2.37499 -0.00270 0.00000 -0.00535 -0.00522 2.36977 R13 2.73841 0.00097 0.00000 0.00394 0.00394 2.74234 R14 2.77863 0.00027 0.00000 0.00138 0.00138 2.78000 R15 2.29256 -0.00075 0.00000 -0.00089 -0.00089 2.29167 R16 2.56358 -0.00011 0.00000 -0.00204 -0.00204 2.56154 R17 2.71424 0.00043 0.00000 0.00170 0.00170 2.71594 R18 2.06083 -0.00002 0.00000 -0.00016 -0.00016 2.06067 R19 2.06686 -0.00013 0.00000 -0.00049 -0.00049 2.06637 R20 2.06617 -0.00010 0.00000 -0.00034 -0.00034 2.06583 R21 2.29965 -0.00029 0.00000 -0.00094 -0.00094 2.29871 R22 2.55986 -0.00060 0.00000 -0.00247 -0.00247 2.55739 R23 2.71512 0.00030 0.00000 0.00163 0.00163 2.71674 R24 2.06089 -0.00009 0.00000 -0.00037 -0.00037 2.06053 R25 2.06604 -0.00001 0.00000 -0.00002 -0.00002 2.06602 R26 2.06643 0.00002 0.00000 -0.00000 -0.00000 2.06642 R27 2.66257 0.00039 0.00000 -0.00104 -0.00098 2.66159 R28 2.66516 0.00065 0.00000 0.00399 0.00405 2.66921 R29 2.63487 -0.00010 0.00000 -0.00112 -0.00111 2.63376 R30 2.04848 0.00127 0.00000 0.00326 0.00326 2.05174 R31 2.63557 0.00028 0.00000 -0.00084 -0.00090 2.63467 R32 2.05354 0.00000 0.00000 0.00017 0.00017 2.05372 R33 2.64342 0.00044 0.00000 0.00014 0.00007 2.64349 R34 2.05341 0.00003 0.00000 0.00015 0.00015 2.05356 R35 2.62818 0.00004 0.00000 -0.00008 -0.00009 2.62809 R36 2.05369 -0.00009 0.00000 -0.00024 -0.00024 2.05345 R37 2.05439 -0.00168 0.00000 -0.00572 -0.00572 2.04866 R38 2.65193 0.00135 0.00000 -0.00514 -0.00513 2.64680 R39 2.66402 -0.00092 0.00000 -0.00283 -0.00281 2.66122 R40 2.63303 0.00002 0.00000 0.00188 0.00186 2.63489 R41 2.04418 -0.00043 0.00000 -0.01056 -0.01056 2.03362 R42 2.63810 -0.00019 0.00000 -0.00317 -0.00320 2.63490 R43 2.05360 0.00012 0.00000 -0.00029 -0.00029 2.05332 R44 2.63720 0.00114 0.00000 0.00059 0.00058 2.63777 R45 2.05365 0.00005 0.00000 0.00022 0.00022 2.05387 R46 2.63026 -0.00032 0.00000 -0.00079 -0.00077 2.62949 R47 2.05377 0.00002 0.00000 0.00017 0.00017 2.05394 R48 2.05446 -0.00046 0.00000 -0.00000 -0.00000 2.05446 A1 1.72826 0.00048 0.00000 -0.02072 -0.02126 1.70700 A2 1.90308 0.00006 0.00000 0.00675 0.00679 1.90988 A3 2.35177 -0.00290 0.00000 0.01536 0.01548 2.36725 A4 1.60634 0.00315 0.00000 0.05297 0.05325 1.65959 A5 1.76177 -0.00044 0.00000 0.00721 0.00780 1.76957 A6 1.92606 0.00185 0.00000 -0.03677 -0.03716 1.88890 A7 2.36926 -0.00175 0.00000 -0.01445 -0.01582 2.35343 A8 1.90742 0.00164 0.00000 0.00123 0.00046 1.90787 A9 1.92508 0.00079 0.00000 -0.01405 -0.01455 1.91053 A10 2.31156 -0.00080 0.00000 -0.00656 -0.00768 2.30387 A11 1.95020 0.00054 0.00000 -0.01099 -0.01153 1.93867 A12 1.96252 0.00094 0.00000 -0.00348 -0.00383 1.95869 A13 1.61368 -0.00055 0.00000 -0.04589 -0.04581 1.56787 A14 1.98061 -0.00020 0.00000 0.01367 0.01408 1.99469 A15 2.26308 -0.00189 0.00000 0.01591 0.01588 2.27896 A16 1.53571 0.00311 0.00000 0.02938 0.03003 1.56574 A17 1.81834 -0.00091 0.00000 0.01854 0.01860 1.83695 A18 1.99407 0.00178 0.00000 -0.02857 -0.02891 1.96516 A19 1.96804 -0.00024 0.00000 0.00478 0.00392 1.97196 A20 1.82807 -0.00783 0.00000 -0.04733 -0.04775 1.78032 A21 2.48519 0.00805 0.00000 0.04610 0.04571 2.53090 A22 2.05077 -0.00015 0.00000 0.00950 0.00914 2.05992 A23 1.80099 -0.00411 0.00000 -0.03194 -0.03197 1.76902 A24 2.42493 0.00422 0.00000 0.02554 0.02555 2.45048 A25 2.21723 0.00130 0.00000 0.01187 0.00496 2.22219 A26 1.91447 -0.00164 0.00000 -0.00471 -0.01162 1.90285 A27 2.14708 0.00088 0.00000 0.01197 0.00504 2.15212 A28 2.00186 0.00063 0.00000 0.00240 0.00240 2.00426 A29 1.83877 -0.00012 0.00000 -0.00079 -0.00079 1.83798 A30 1.93404 -0.00065 0.00000 -0.00482 -0.00482 1.92922 A31 1.92969 0.00045 0.00000 0.00318 0.00318 1.93287 A32 1.92977 0.00029 0.00000 0.00203 0.00203 1.93180 A33 1.93041 -0.00008 0.00000 -0.00040 -0.00040 1.93001 A34 1.90094 0.00010 0.00000 0.00076 0.00076 1.90171 A35 2.18539 0.00002 0.00000 0.00780 0.00055 2.18594 A36 1.93238 0.00101 0.00000 0.00859 0.00137 1.93375 A37 2.16181 -0.00042 0.00000 0.00133 -0.00590 2.15592 A38 2.00555 0.00005 0.00000 0.00030 0.00030 2.00585 A39 1.83878 0.00005 0.00000 0.00053 0.00053 1.83931 A40 1.93247 -0.00043 0.00000 -0.00230 -0.00230 1.93018 A41 1.93267 0.00021 0.00000 0.00077 0.00077 1.93344 A42 1.92830 0.00016 0.00000 0.00083 0.00083 1.92913 A43 1.93079 -0.00008 0.00000 -0.00037 -0.00037 1.93042 A44 1.90064 0.00009 0.00000 0.00052 0.00052 1.90115 A45 2.09441 -0.00376 0.00000 -0.00733 -0.00800 2.08642 A46 2.11565 0.00373 0.00000 0.00412 0.00337 2.11902 A47 2.06334 0.00019 0.00000 -0.00521 -0.00561 2.05773 A48 2.10935 0.00007 0.00000 0.00369 0.00381 2.11316 A49 2.07618 0.00002 0.00000 -0.00235 -0.00244 2.07374 A50 2.09601 -0.00002 0.00000 -0.00198 -0.00206 2.09394 A51 2.09833 -0.00018 0.00000 -0.00014 -0.00014 2.09820 A52 2.08606 0.00013 0.00000 0.00057 0.00056 2.08662 A53 2.09877 0.00006 0.00000 -0.00048 -0.00049 2.09828 A54 2.08671 0.00020 0.00000 -0.00034 -0.00041 2.08630 A55 2.09921 -0.00018 0.00000 -0.00035 -0.00033 2.09888 A56 2.09720 -0.00002 0.00000 0.00062 0.00065 2.09785 A57 2.10199 0.00008 0.00000 -0.00089 -0.00093 2.10106 A58 2.09664 -0.00015 0.00000 -0.00102 -0.00104 2.09559 A59 2.08456 0.00007 0.00000 0.00193 0.00191 2.08646 A60 2.10622 -0.00035 0.00000 0.00240 0.00252 2.10874 A61 2.08733 0.00082 0.00000 0.00256 0.00249 2.08982 A62 2.08861 -0.00046 0.00000 -0.00522 -0.00528 2.08332 A63 2.18719 -0.00007 0.00000 0.02088 0.02058 2.20777 A64 2.03502 -0.00054 0.00000 -0.02011 -0.02028 2.01474 A65 2.05611 0.00073 0.00000 -0.00417 -0.00427 2.05184 A66 2.10954 -0.00011 0.00000 0.00442 0.00445 2.11399 A67 2.08189 0.00107 0.00000 -0.00202 -0.00204 2.07985 A68 2.09157 -0.00094 0.00000 -0.00227 -0.00229 2.08928 A69 2.10485 -0.00054 0.00000 -0.00112 -0.00114 2.10371 A70 2.08400 -0.00009 0.00000 0.00053 0.00054 2.08454 A71 2.09432 0.00062 0.00000 0.00059 0.00060 2.09492 A72 2.08279 0.00018 0.00000 -0.00224 -0.00226 2.08053 A73 2.10044 -0.00016 0.00000 0.00035 0.00036 2.10081 A74 2.09995 -0.00002 0.00000 0.00189 0.00190 2.10185 A75 2.09510 0.00047 0.00000 0.00057 0.00059 2.09569 A76 2.09798 0.00005 0.00000 0.00117 0.00116 2.09914 A77 2.09009 -0.00052 0.00000 -0.00173 -0.00174 2.08836 A78 2.11797 -0.00074 0.00000 0.00255 0.00255 2.12051 A79 2.07563 0.00069 0.00000 0.00146 0.00137 2.07701 A80 2.08933 0.00006 0.00000 -0.00357 -0.00366 2.08566 D1 0.74567 0.00205 0.00000 0.04806 0.04803 0.79370 D2 -1.91359 -0.00034 0.00000 0.12689 0.12709 -1.78650 D3 2.40945 0.00563 0.00000 0.09881 0.09879 2.50824 D4 -0.24981 0.00323 0.00000 0.17765 0.17784 -0.07197 D5 -1.26740 0.00403 0.00000 0.05127 0.05117 -1.21623 D6 2.35652 0.00164 0.00000 0.13010 0.13023 2.48675 D7 -0.53767 -0.00253 0.00000 -0.06178 -0.06224 -0.59992 D8 2.70317 -0.00245 0.00000 -0.08694 -0.08700 2.61617 D9 -2.45129 -0.00320 0.00000 -0.07629 -0.07620 -2.52749 D10 0.78955 -0.00313 0.00000 -0.10145 -0.10095 0.68860 D11 1.89136 -0.00574 0.00000 -0.05114 -0.05151 1.83985 D12 -1.15099 -0.00567 0.00000 -0.07630 -0.07626 -1.22725 D13 0.85405 0.00034 0.00000 0.04485 0.04461 0.89866 D14 -2.17894 -0.00107 0.00000 0.08309 0.08291 -2.09603 D15 -1.14636 0.00203 0.00000 0.05839 0.05831 -1.08805 D16 2.10384 0.00063 0.00000 0.09663 0.09661 2.20045 D17 -2.82771 -0.00168 0.00000 0.00635 0.00659 -2.82112 D18 0.42249 -0.00308 0.00000 0.04459 0.04489 0.46738 D19 0.13841 0.00027 0.00000 0.02332 0.02358 0.16198 D20 -2.60452 -0.00221 0.00000 0.09266 0.09276 -2.51175 D21 2.79433 0.00284 0.00000 -0.05319 -0.05273 2.74160 D22 0.05140 0.00036 0.00000 0.01616 0.01646 0.06786 D23 -0.85486 -0.00161 0.00000 -0.04683 -0.04636 -0.90122 D24 -2.40601 -0.00476 0.00000 -0.05944 -0.05913 -2.46514 D25 1.07796 -0.00402 0.00000 -0.05755 -0.05745 1.02051 D26 1.88595 0.00081 0.00000 -0.11783 -0.11747 1.76849 D27 0.33480 -0.00234 0.00000 -0.13045 -0.13024 0.20456 D28 -2.46441 -0.00160 0.00000 -0.12855 -0.12856 -2.59297 D29 0.67435 0.00150 0.00000 0.02184 0.02309 0.69744 D30 -2.51804 0.00149 0.00000 0.07134 0.07017 -2.44787 D31 2.65399 0.00140 0.00000 0.03736 0.03817 2.69216 D32 -0.53840 0.00139 0.00000 0.08685 0.08525 -0.45315 D33 -1.63040 0.00399 0.00000 0.01692 0.01828 -1.61213 D34 1.46039 0.00398 0.00000 0.06641 0.06536 1.52575 D35 0.54414 -0.00171 0.00000 -0.01863 -0.01855 0.52560 D36 -2.74991 -0.00047 0.00000 -0.08432 -0.08424 -2.83415 D37 2.38521 -0.00425 0.00000 -0.05731 -0.05730 2.32791 D38 -0.90885 -0.00301 0.00000 -0.12299 -0.12299 -1.03184 D39 -2.25294 -0.00064 0.00000 -0.02347 -0.02355 -2.27649 D40 0.73619 0.00060 0.00000 -0.08916 -0.08924 0.64695 D41 -0.05502 0.00043 0.00000 0.02484 0.02505 -0.02997 D42 2.93917 -0.00054 0.00000 0.05689 0.05772 2.99689 D43 -3.11606 0.00146 0.00000 -0.04791 -0.04916 3.11796 D44 -0.12187 0.00049 0.00000 -0.01586 -0.01650 -0.13836 D45 -1.69316 0.00434 0.00000 0.01855 0.01823 -1.67494 D46 1.53683 -0.00297 0.00000 -0.19869 -0.19874 1.33809 D47 1.37163 0.00351 0.00000 0.08901 0.08906 1.46069 D48 -1.68156 -0.00380 0.00000 -0.12823 -0.12791 -1.80947 D49 0.18357 0.00185 0.00000 0.19805 0.19788 0.38145 D50 -2.85894 -0.00422 0.00000 -0.01713 -0.01684 -2.87578 D51 -2.82382 0.00261 0.00000 0.16723 0.16693 -2.65688 D52 0.41685 -0.00345 0.00000 -0.04795 -0.04778 0.36907 D53 3.12705 0.00265 0.00000 0.09380 0.09353 -3.06261 D54 0.07976 -0.00316 0.00000 -0.11106 -0.11079 -0.03103 D55 3.13124 0.00007 0.00000 0.00449 0.00448 3.13572 D56 -1.06433 -0.00000 0.00000 0.00387 0.00388 -1.06045 D57 1.04516 -0.00000 0.00000 0.00375 0.00375 1.04891 D58 3.06045 0.00350 0.00000 0.10093 0.10033 -3.12240 D59 0.00584 -0.00372 0.00000 -0.11318 -0.11258 -0.10674 D60 3.12516 0.00004 0.00000 0.00468 0.00468 3.12984 D61 -1.07299 0.00003 0.00000 0.00476 0.00476 -1.06822 D62 1.03705 -0.00000 0.00000 0.00439 0.00439 1.04144 D63 3.00396 0.00141 0.00000 -0.04035 -0.04011 2.96385 D64 -0.07600 0.00016 0.00000 -0.02837 -0.02818 -0.10417 D65 0.01031 -0.00011 0.00000 0.02256 0.02250 0.03281 D66 -3.06964 -0.00136 0.00000 0.03455 0.03444 -3.03521 D67 -3.02089 -0.00050 0.00000 0.03869 0.03884 -2.98205 D68 0.16964 -0.00071 0.00000 0.04495 0.04508 0.21473 D69 -0.02913 0.00037 0.00000 -0.02606 -0.02603 -0.05516 D70 -3.12178 0.00016 0.00000 -0.01980 -0.01979 -3.14157 D71 0.01264 -0.00026 0.00000 -0.00996 -0.00996 0.00269 D72 -3.12169 -0.00043 0.00000 -0.00325 -0.00327 -3.12496 D73 3.09190 0.00100 0.00000 -0.02210 -0.02204 3.06986 D74 -0.04244 0.00084 0.00000 -0.01538 -0.01535 -0.05779 D75 -0.01707 0.00038 0.00000 0.00019 0.00015 -0.01692 D76 3.13685 0.00010 0.00000 0.00667 0.00665 -3.13969 D77 3.11721 0.00055 0.00000 -0.00658 -0.00658 3.11063 D78 -0.01205 0.00027 0.00000 -0.00009 -0.00008 -0.01213 D79 -0.00172 -0.00013 0.00000 -0.00368 -0.00368 -0.00540 D80 3.13804 -0.00015 0.00000 0.01114 0.01117 -3.13398 D81 3.12756 0.00014 0.00000 -0.01016 -0.01019 3.11737 D82 -0.01587 0.00013 0.00000 0.00466 0.00467 -0.01120 D83 0.02517 -0.00025 0.00000 0.01701 0.01707 0.04224 D84 3.11778 -0.00001 0.00000 0.01096 0.01107 3.12885 D85 -3.11460 -0.00024 0.00000 0.00229 0.00229 -3.11231 D86 -0.02199 0.00001 0.00000 -0.00375 -0.00371 -0.02570 D87 -3.03130 -0.00095 0.00000 0.02249 0.02285 -3.00845 D88 0.08969 0.00031 0.00000 0.02984 0.03013 0.11982 D89 0.00050 0.00040 0.00000 -0.01704 -0.01702 -0.01653 D90 3.12149 0.00166 0.00000 -0.00968 -0.00974 3.11175 D91 3.03851 0.00067 0.00000 -0.02034 -0.01988 3.01863 D92 -0.12760 0.00121 0.00000 0.00078 0.00120 -0.12640 D93 -0.00292 -0.00059 0.00000 0.01320 0.01310 0.01017 D94 3.11415 -0.00004 0.00000 0.03432 0.03418 -3.13486 D95 0.00174 0.00006 0.00000 0.01145 0.01153 0.01327 D96 3.13996 0.00033 0.00000 0.01021 0.01022 -3.13301 D97 -3.11914 -0.00123 0.00000 0.00406 0.00421 -3.11494 D98 0.01908 -0.00097 0.00000 0.00282 0.00290 0.02197 D99 -0.00158 -0.00035 0.00000 -0.00137 -0.00140 -0.00299 D100 -3.14124 0.00000 0.00000 -0.00226 -0.00229 3.13966 D101 -3.13978 -0.00061 0.00000 -0.00013 -0.00009 -3.13987 D102 0.00375 -0.00027 0.00000 -0.00101 -0.00097 0.00278 D103 -0.00082 0.00016 0.00000 -0.00250 -0.00252 -0.00334 D104 -3.13864 0.00022 0.00000 -0.00490 -0.00485 3.13970 D105 3.13884 -0.00019 0.00000 -0.00162 -0.00164 3.13719 D106 0.00102 -0.00013 0.00000 -0.00402 -0.00397 -0.00295 D107 0.00312 0.00031 0.00000 -0.00359 -0.00351 -0.00040 D108 -3.11376 -0.00025 0.00000 -0.02494 -0.02477 -3.13853 D109 3.14095 0.00026 0.00000 -0.00119 -0.00119 3.13976 D110 0.02407 -0.00030 0.00000 -0.02255 -0.02244 0.00163 Item Value Threshold Converged? Maximum Force 0.010169 0.000450 NO RMS Force 0.002167 0.000300 NO Maximum Displacement 0.799824 0.001800 NO RMS Displacement 0.158191 0.001200 NO Predicted change in Energy=-9.264509D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011537 -0.022226 -0.045663 2 6 0 0.053700 -0.221479 1.357131 3 6 0 1.090927 -0.242288 2.310521 4 6 0 2.446650 0.097146 2.227516 5 6 0 2.694391 -1.431072 0.152428 6 6 0 1.714083 -1.361851 -0.626537 7 6 0 1.292425 -1.815194 -1.961028 8 8 0 0.501080 -1.275588 -2.704829 9 8 0 2.042306 -2.885285 -2.321563 10 6 0 1.803036 -3.368792 -3.653687 11 1 0 2.481642 -4.213006 -3.779774 12 1 0 0.763402 -3.689041 -3.764563 13 1 0 2.015793 -2.591117 -4.391942 14 6 0 3.988547 -2.045806 0.383078 15 8 0 5.042823 -1.658786 -0.084269 16 8 0 3.898423 -3.018292 1.319881 17 6 0 5.139276 -3.671799 1.636144 18 1 0 4.892208 -4.405884 2.403616 19 1 0 5.550234 -4.165497 0.751461 20 1 0 5.871472 -2.952435 2.013179 21 1 0 3.109490 -0.563838 2.786563 22 6 0 3.094716 1.363969 1.854642 23 6 0 2.440828 2.582928 2.119797 24 6 0 3.103520 3.800686 1.977041 25 6 0 4.434456 3.830940 1.562905 26 6 0 5.105891 2.629784 1.311413 27 6 0 4.455360 1.412001 1.478532 28 1 0 4.987764 0.491512 1.267507 29 1 0 6.145389 2.643017 0.995104 30 1 0 4.952313 4.779982 1.453088 31 1 0 2.579831 4.725712 2.203250 32 1 0 1.426425 2.559419 2.506124 33 1 0 0.898925 -0.988183 3.082832 34 1 0 -0.732243 -0.914278 1.659975 35 1 0 -0.781260 -0.667571 -0.467991 36 6 0 0.187752 1.131574 -0.968775 37 6 0 1.295756 1.987586 -1.005173 38 6 0 1.299528 3.127777 -1.807729 39 6 0 0.187547 3.451097 -2.584336 40 6 0 -0.931229 2.616998 -2.552525 41 6 0 -0.927949 1.476074 -1.755995 42 1 0 -1.803279 0.831480 -1.740490 43 1 0 -1.808106 2.853462 -3.149616 44 1 0 0.192742 4.341498 -3.207574 45 1 0 2.176996 3.768480 -1.821082 46 1 0 2.151629 1.763950 -0.392349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418376 0.000000 3 C 2.610643 1.408980 0.000000 4 C 3.350265 2.566184 1.400032 0.000000 5 C 3.057145 3.144467 2.939672 2.588980 0.000000 6 C 2.260481 2.827059 3.204381 3.288001 1.254027 7 C 2.929790 3.883883 4.556398 4.746913 2.565103 8 O 2.984100 4.220286 5.154547 5.477013 3.605372 9 O 4.194651 4.958146 5.417265 5.454587 2.942887 10 C 5.244999 6.170418 6.771551 6.856787 4.363002 11 H 6.141837 6.943701 7.402188 7.393658 4.821476 12 H 5.279798 6.225706 6.992426 7.285160 4.916296 13 H 5.440533 6.520493 7.162079 7.157487 4.738934 14 C 4.503262 4.445219 3.919683 3.220504 1.451184 15 O 5.312849 5.388398 4.833111 3.894581 2.371288 16 O 5.111645 4.754519 4.070578 3.554913 2.309092 17 C 6.532896 6.151881 5.348407 4.669572 3.633143 18 H 7.018700 6.481940 5.638612 5.127285 4.329867 19 H 6.981074 6.792201 6.140656 5.475500 3.998969 20 H 6.887289 6.460263 5.503356 4.590784 3.983815 21 H 4.249194 3.390919 2.098715 1.090316 2.804116 22 C 3.896345 3.465391 2.608267 1.471008 3.296975 23 C 4.182122 3.760949 3.136950 2.488121 4.477391 24 C 5.330063 5.085617 4.528507 3.769672 5.555889 25 C 6.099281 5.971219 5.322528 4.281857 5.718920 26 C 5.921392 5.801416 5.036562 3.784847 4.863038 27 C 4.932884 4.696552 3.840350 2.514903 3.597587 28 H 5.194358 4.986118 4.100205 2.744887 3.193633 29 H 6.789290 6.741297 5.966817 4.656283 5.405340 30 H 7.067338 7.001444 6.392862 5.367219 6.735512 31 H 5.857962 5.618893 5.187424 4.630545 6.490377 32 H 3.904388 3.307257 2.828494 2.679788 4.803295 33 H 3.398456 2.068885 1.090729 2.074839 3.465129 34 H 2.055328 1.090592 2.049080 3.383850 3.779099 35 H 1.089635 2.056022 3.377288 4.274337 3.612202 36 C 1.491008 2.694172 3.668378 4.048325 3.755995 37 C 2.582444 3.464556 4.001014 3.917729 3.870846 38 C 3.840089 4.773462 5.325489 5.175309 5.154704 39 C 4.306793 5.388960 6.198129 6.285416 6.132677 40 C 3.754423 4.930765 5.992815 6.372481 6.070319 41 C 2.451520 3.679249 4.854398 5.399789 5.021447 42 H 2.609903 3.761961 5.093142 5.860564 5.378785 43 H 4.596930 5.764751 6.913838 7.390114 7.037984 44 H 5.392726 6.455743 7.229605 7.254986 7.132351 45 H 4.723478 5.525323 5.859688 5.471979 5.585498 46 H 2.826642 3.376968 3.529247 3.119129 3.286266 6 7 8 9 10 6 C 0.000000 7 C 1.471115 0.000000 8 O 2.407927 1.212700 0.000000 9 O 2.302541 1.355508 2.261282 0.000000 10 C 3.633093 2.353611 2.641387 1.437214 0.000000 11 H 4.319854 3.235982 3.702237 2.020455 1.090460 12 H 4.020797 2.654036 2.648888 2.088987 1.093477 13 H 3.972454 2.652293 2.621321 2.091341 1.093190 14 C 2.580757 3.580096 4.721317 3.436228 4.777261 15 O 3.385666 4.196685 5.257528 3.938640 5.114791 16 O 3.362096 4.359248 5.547725 4.089374 5.408316 17 C 4.710365 5.584343 6.789605 5.086578 6.261360 18 H 5.343075 6.222558 7.428120 5.723764 6.878188 19 H 4.947258 5.568703 6.766940 4.836112 5.837942 20 H 5.175128 6.168898 7.342515 5.784203 6.988483 21 H 3.772696 5.235191 6.120929 5.711475 7.145027 22 C 3.936050 5.283433 5.872221 6.050158 7.376256 23 C 4.861254 6.108636 6.475167 7.055909 8.316422 24 C 5.946507 7.094122 7.379781 8.019127 9.208571 25 C 6.257728 7.359979 7.730564 8.119061 9.272181 26 C 5.585084 6.708891 7.251649 7.280114 8.458368 27 C 4.431723 5.678866 6.352950 6.223361 7.498699 28 H 4.211810 5.422164 6.247594 5.741072 7.018732 29 H 6.189117 7.222578 7.804050 7.641839 8.752666 30 H 7.247971 8.279330 8.589043 9.026209 10.119270 31 H 6.768725 7.860157 8.026584 8.870747 10.021383 32 H 5.027193 6.253850 6.535868 7.302785 8.557382 33 H 3.816220 5.126335 5.808434 5.840702 7.201764 34 H 3.378309 4.245302 4.550070 5.237903 6.378658 35 H 2.594975 2.801136 2.649061 4.040607 4.911602 36 C 2.943464 3.299744 2.984373 4.626507 5.483720 37 C 3.396629 3.921072 3.764126 5.102460 5.996895 38 C 4.660883 4.945353 4.564200 6.080515 6.772480 39 C 5.415510 5.416926 4.738604 6.607489 7.089725 40 C 5.151538 4.993880 4.150534 6.258624 6.672215 41 C 4.038542 3.975493 3.242538 5.306951 5.876414 42 H 4.292252 4.078836 3.267989 5.379639 5.857313 43 H 6.044882 5.729082 4.751760 6.960213 7.211857 44 H 6.442392 6.377149 5.647962 7.512143 7.889273 45 H 5.287865 5.655039 5.388165 6.673921 7.378275 46 H 3.164952 4.001157 4.160609 5.034800 6.091214 11 12 13 14 15 11 H 0.000000 12 H 1.796419 0.000000 13 H 1.795074 1.779755 0.000000 14 C 4.929184 5.504971 5.195184 0.000000 15 O 5.171116 5.998328 5.346793 1.216427 0.000000 16 O 5.425965 6.010810 6.029237 1.353312 2.264850 17 C 6.057070 6.950986 6.874724 2.353339 2.649782 18 H 6.639453 7.457033 7.599128 3.235606 3.709286 19 H 5.472715 6.598124 6.436267 2.658507 2.690634 20 H 6.829223 7.747081 7.484810 2.650398 2.599899 21 H 7.538395 7.628123 7.539029 2.957315 3.630201 22 C 7.951424 7.908438 7.471718 3.819816 4.085528 23 C 8.999518 8.762251 8.327913 5.180425 5.442464 24 C 9.886704 9.723075 9.088577 6.124171 6.149450 25 C 9.852044 9.920114 9.085865 6.010572 5.763712 26 C 8.923601 9.195124 8.326750 4.896061 4.510403 27 C 7.948965 8.193975 7.512583 3.657098 3.495310 28 H 7.340857 7.787425 7.096800 2.866815 2.540494 29 H 9.122914 9.576805 8.571464 5.197270 4.570143 30 H 10.693965 10.793294 9.854979 6.976041 6.620377 31 H 10.756714 10.474840 9.866645 7.151990 7.215323 32 H 9.300093 8.877182 8.628944 5.681539 6.130393 33 H 7.745957 7.362053 7.725868 4.237099 5.258529 34 H 7.127519 6.273904 6.854865 5.019629 6.078491 35 H 5.846755 4.731030 5.188537 5.037351 5.920277 36 C 6.459736 5.602333 5.377567 5.135104 5.669230 37 C 6.895802 6.334172 5.740486 5.044464 5.308917 38 C 7.692428 7.112358 6.316402 6.228677 6.316150 39 C 8.088907 7.259897 6.566450 7.312256 7.478966 40 C 7.733226 6.641305 6.260420 7.386725 7.750091 41 C 6.934452 5.794258 5.670615 6.414920 6.947814 42 H 6.925754 5.578515 5.773186 6.806876 7.470850 43 H 8.290598 7.056568 6.768236 8.371615 8.757394 44 H 8.873895 8.070033 7.265493 8.252185 8.323564 45 H 8.223953 7.835176 6.861471 6.476570 6.378456 46 H 6.878049 6.560039 5.914541 4.299976 4.490995 16 17 18 19 20 16 O 0.000000 17 C 1.437639 0.000000 18 H 2.021756 1.090384 0.000000 19 H 2.089894 1.093292 1.794547 0.000000 20 H 2.092348 1.093504 1.795526 1.779506 0.000000 21 H 2.966129 3.886247 4.252770 4.803209 3.732569 22 C 4.487330 5.439386 6.068241 6.149924 5.134866 23 C 5.842784 6.829140 7.411701 7.555262 6.513136 24 C 6.896536 7.752325 8.410064 8.423095 7.298460 25 C 6.874473 7.536128 8.292262 8.114580 6.948521 26 C 5.775710 6.310033 7.123145 6.832776 5.678007 27 C 4.467981 5.132018 5.907149 5.730259 4.619473 28 H 3.675341 4.182344 5.028356 4.719153 3.632869 29 H 6.099571 6.426515 7.296669 6.838818 5.693909 30 H 7.870293 8.455830 9.235110 8.992851 7.806973 31 H 7.904975 8.797190 9.421957 9.486020 8.356134 32 H 6.215208 7.305491 7.780592 8.081406 7.098026 33 H 4.028192 5.222574 5.299842 6.096334 5.452400 34 H 5.097608 6.486850 6.661739 7.131994 6.920108 35 H 5.533698 6.964590 7.376269 7.335554 7.458931 36 C 6.019005 7.373980 8.010516 7.731389 7.607618 37 C 6.102342 7.333338 8.088929 7.684190 7.379122 38 C 7.369557 8.534528 9.348734 8.820986 8.512990 39 C 8.418225 9.647161 10.428118 9.894364 9.718507 40 C 8.371235 9.692520 10.382516 9.946252 9.906613 41 C 7.276965 8.649764 9.261427 8.948827 8.947094 42 H 7.529677 8.937575 9.456910 9.233296 9.343974 43 H 9.328365 10.665301 11.332727 10.891710 10.924231 44 H 9.401938 10.589746 11.405574 10.804889 10.616294 45 H 7.673933 8.722687 9.593784 8.996927 8.574463 46 H 5.371487 6.525962 7.307192 6.929441 6.470555 21 22 23 24 25 21 H 0.000000 22 C 2.141292 0.000000 23 C 3.285395 1.408453 0.000000 24 C 4.438967 2.439806 1.393727 0.000000 25 C 4.750468 2.822404 2.417067 1.394208 0.000000 26 C 4.044862 2.437666 2.785362 2.413206 1.398874 27 C 2.725115 1.412487 2.416739 2.789588 2.420500 28 H 2.636135 2.165535 3.404013 3.873558 3.397822 29 H 4.765494 3.417803 3.871992 3.399613 2.158901 30 H 5.807802 3.909100 3.402808 2.156753 1.086700 31 H 5.347909 3.418765 2.148909 1.086781 2.156453 32 H 3.558944 2.153305 1.085732 2.152515 3.399217 33 H 2.270339 3.444208 4.007211 5.386676 6.167180 34 H 4.018820 4.458017 4.744498 6.086419 7.015788 35 H 5.073540 4.954287 5.257779 6.405858 7.180865 36 C 5.051092 4.059080 4.089261 4.929878 5.632981 37 C 4.916976 3.435651 3.380985 3.930515 4.454707 38 C 6.165347 4.443724 4.126123 4.246373 4.656542 39 C 7.314643 5.701952 5.287709 5.425060 5.948119 40 C 7.412893 6.099298 5.762163 6.180395 6.870298 41 C 6.410693 5.406579 5.253146 5.965913 6.731706 42 H 6.824691 6.099088 5.998486 6.834684 7.669323 43 H 8.432016 7.162321 6.774463 7.162675 7.882442 44 H 8.276437 6.550814 6.043785 5.970372 6.403926 45 H 6.392880 4.487185 4.123793 3.909632 4.068340 46 H 4.054821 2.469487 2.658052 3.266252 3.647844 26 27 28 29 30 26 C 0.000000 27 C 1.390725 0.000000 28 H 2.141983 1.084106 0.000000 29 H 1.086638 2.145997 2.458308 0.000000 30 H 2.160326 3.404542 4.292630 2.489939 0.000000 31 H 3.401362 3.876016 4.960061 4.302376 2.488846 32 H 3.869206 3.398082 4.300412 4.955683 4.297868 33 H 5.824619 4.580709 4.712060 6.713391 7.235865 34 H 6.838544 5.688209 5.903283 7.771630 8.048700 35 H 6.978351 5.961188 6.134905 7.815313 8.138810 36 C 5.624232 4.927517 5.333925 6.452498 6.471270 37 C 4.505122 4.059949 4.586310 5.286743 5.216410 38 C 4.946256 4.868539 5.478144 5.619007 5.167741 39 C 6.327837 6.235305 6.829197 6.997233 6.385117 40 C 7.167775 6.834967 7.358316 7.916115 7.439052 41 C 6.866386 6.280627 6.716144 7.678699 7.469370 42 H 7.764319 7.061846 7.435180 8.599214 8.451487 43 H 8.231292 7.920137 8.442372 8.971125 8.402358 44 H 6.891316 6.979359 7.605326 7.482069 6.675893 45 H 4.437069 4.650955 5.308326 4.994569 4.409729 46 H 3.518542 2.988518 3.523902 4.318322 4.510645 31 32 33 34 35 31 H 0.000000 32 H 2.472833 0.000000 33 H 6.020607 3.632675 0.000000 34 H 6.563114 4.176408 2.165801 0.000000 35 H 6.893473 4.912504 3.941340 2.142780 0.000000 36 C 5.357389 3.955752 4.627598 3.455752 2.103970 37 C 4.409100 3.559954 5.071929 4.431321 3.413564 38 C 4.503391 4.352983 6.404624 5.700111 4.530921 39 C 5.501695 5.314385 7.233952 6.157652 4.730849 40 C 6.276274 5.581377 6.935708 5.500423 3.893092 41 C 6.208083 4.988223 5.729248 4.173839 2.505132 42 H 7.066101 5.608074 5.820440 3.969628 2.216062 43 H 7.170250 6.521966 7.805746 6.203669 4.543479 44 H 5.926452 6.110984 8.274866 7.223005 5.791784 45 H 4.156178 4.555205 6.950373 6.519942 5.500971 46 H 3.961379 3.091898 4.606559 4.438654 3.810492 36 37 38 39 40 36 C 0.000000 37 C 1.400626 0.000000 38 C 2.434074 1.394326 0.000000 39 C 2.826698 2.421517 1.394329 0.000000 40 C 2.442717 2.783868 2.406635 1.395849 0.000000 41 C 1.408256 2.402132 2.773526 2.414786 1.391466 42 H 2.156341 3.388405 3.860688 3.396742 2.146613 43 H 3.421172 3.870702 3.396071 2.158550 1.086898 44 H 3.913548 3.407067 2.158161 1.086861 2.160162 45 H 3.411274 2.147993 1.086568 2.154343 3.394405 46 H 2.142190 1.076144 2.142289 3.392475 3.859801 41 42 43 44 45 41 C 0.000000 42 H 1.087173 0.000000 43 H 2.148035 2.464563 0.000000 44 H 3.402011 4.296121 2.494193 0.000000 45 H 3.860057 4.947227 4.299221 2.487564 0.000000 46 H 3.380266 4.281154 4.946621 4.290278 2.461719 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.620961 1.366443 1.603564 2 6 0 0.365544 0.355981 2.565603 3 6 0 -0.050464 -0.988925 2.507384 4 6 0 -0.207623 -1.875374 1.435190 5 6 0 -1.656170 -0.117724 0.204258 6 6 0 -1.220649 1.051377 0.331173 7 6 0 -1.452393 2.409564 -0.184388 8 8 0 -0.644578 3.309525 -0.274651 9 8 0 -2.705542 2.480045 -0.696297 10 6 0 -3.029802 3.729112 -1.328967 11 1 0 -4.054273 3.614353 -1.684482 12 1 0 -2.959633 4.551810 -0.612074 13 1 0 -2.353054 3.927230 -2.164326 14 6 0 -2.694456 -0.942117 -0.385890 15 8 0 -2.688334 -1.370526 -1.524364 16 8 0 -3.603129 -1.311045 0.546665 17 6 0 -4.661725 -2.153861 0.061027 18 1 0 -5.286577 -2.363054 0.929781 19 1 0 -5.239172 -1.639235 -0.711632 20 1 0 -4.259055 -3.081212 -0.355660 21 1 0 -1.077654 -2.527494 1.516277 22 6 0 0.761379 -2.347656 0.434266 23 6 0 2.123108 -2.448626 0.779578 24 6 0 3.033509 -3.084830 -0.062377 25 6 0 2.606753 -3.632903 -1.271224 26 6 0 1.255050 -3.557677 -1.623488 27 6 0 0.339544 -2.946902 -0.773242 28 1 0 -0.702003 -2.887221 -1.068039 29 1 0 0.911783 -3.988200 -2.560291 30 1 0 3.315721 -4.130651 -1.927370 31 1 0 4.075731 -3.162279 0.235729 32 1 0 2.445626 -2.082263 1.749410 33 1 0 -0.705913 -1.233355 3.344241 34 1 0 -0.015680 0.815124 3.478427 35 1 0 0.302229 2.331000 1.997698 36 6 0 1.660341 1.608554 0.562326 37 6 0 2.072075 0.708627 -0.428815 38 6 0 3.163612 0.990172 -1.249440 39 6 0 3.883098 2.173835 -1.089955 40 6 0 3.495806 3.078138 -0.099686 41 6 0 2.401298 2.796716 0.712121 42 1 0 2.106075 3.508967 1.478599 43 1 0 4.045368 4.005261 0.040924 44 1 0 4.734598 2.389730 -1.729958 45 1 0 3.454372 0.276026 -2.015002 46 1 0 1.541391 -0.220054 -0.547190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2159854 0.2001131 0.1282687 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2257.2129180687 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.41D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999839 0.002113 0.010512 0.014400 Ang= 2.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.10421576 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.006791800 -0.005011606 -0.004856750 2 6 0.003333009 -0.007654017 -0.003325501 3 6 0.006533701 -0.003725454 -0.006371150 4 6 0.000563712 -0.002097826 -0.006192965 5 6 -0.001338258 -0.001686674 -0.004474064 6 6 -0.007783707 0.003678004 0.004009054 7 6 0.009329653 0.006964588 -0.005146756 8 8 -0.004389538 -0.004732612 0.003256667 9 8 -0.002696398 -0.002882663 0.000674106 10 6 -0.000300653 -0.000409608 0.000015398 11 1 -0.000143858 -0.000098955 0.000059421 12 1 0.000025554 -0.000188596 -0.000337734 13 1 0.000061947 0.000275477 0.000322681 14 6 0.000337453 0.013922012 0.013947920 15 8 0.000584798 -0.002295216 -0.004931528 16 8 -0.000776253 -0.004972594 -0.001632942 17 6 -0.000206211 -0.000097249 -0.000286379 18 1 -0.000090043 -0.000126798 -0.000100147 19 1 0.000224526 -0.000118654 0.000180369 20 1 -0.000140564 0.000137592 -0.000101634 21 1 -0.001823581 0.001089042 0.002778031 22 6 0.001051799 0.000767923 0.005350311 23 6 -0.001990954 -0.000709316 0.000562995 24 6 -0.000745393 0.000633856 -0.000580343 25 6 0.000340091 0.000069399 -0.000266194 26 6 -0.000217033 0.000186469 0.000115074 27 6 -0.002442024 -0.000790628 -0.003073136 28 1 0.000340350 -0.001390196 0.000153913 29 1 -0.000032521 -0.000114896 0.000040822 30 1 -0.000021870 -0.000013581 -0.000076262 31 1 -0.000035358 -0.000081079 -0.000176975 32 1 -0.000936658 0.000238264 -0.002185859 33 1 -0.001481967 0.001906291 0.001518922 34 1 -0.001383464 0.002274226 0.002008756 35 1 -0.003115927 0.003444890 0.001218965 36 6 -0.002016606 0.008327804 0.011096765 37 6 -0.000517500 -0.000519467 0.000922741 38 6 0.000467299 0.000142686 -0.000632717 39 6 0.000214356 0.000077075 -0.000134782 40 6 -0.000273426 -0.000404745 -0.000320096 41 6 -0.000026156 -0.002880033 -0.002923214 42 1 0.000065662 0.000382981 -0.000228924 43 1 -0.000058417 -0.000071833 0.000041848 44 1 -0.000069387 -0.000051579 -0.000029040 45 1 0.000317641 -0.000157266 0.000410049 46 1 0.004470377 -0.001235439 -0.000299714 ------------------------------------------------------------------- Cartesian Forces: Max 0.013947920 RMS 0.003254221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007652892 RMS 0.002062462 Search for a saddle point. Step number 13 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03074 0.00009 0.00623 0.01069 0.01110 Eigenvalues --- 0.01182 0.01206 0.01359 0.01495 0.01609 Eigenvalues --- 0.01706 0.01762 0.01922 0.01954 0.02057 Eigenvalues --- 0.02077 0.02097 0.02117 0.02127 0.02132 Eigenvalues --- 0.02138 0.02140 0.02149 0.02150 0.02153 Eigenvalues --- 0.02155 0.02158 0.02160 0.02168 0.02220 Eigenvalues --- 0.02298 0.02318 0.02363 0.04444 0.04656 Eigenvalues --- 0.05214 0.05385 0.05702 0.06104 0.07597 Eigenvalues --- 0.07735 0.08968 0.09463 0.10163 0.10172 Eigenvalues --- 0.10637 0.10643 0.14449 0.15369 0.15567 Eigenvalues --- 0.15955 0.15967 0.15995 0.15997 0.15998 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16015 0.16025 Eigenvalues --- 0.16030 0.16993 0.19929 0.21998 0.22000 Eigenvalues --- 0.22003 0.22016 0.22955 0.23141 0.23416 Eigenvalues --- 0.24046 0.24718 0.24893 0.24991 0.25000 Eigenvalues --- 0.25002 0.25008 0.25046 0.25866 0.30051 Eigenvalues --- 0.31353 0.32209 0.33180 0.34296 0.34423 Eigenvalues --- 0.34443 0.34445 0.34452 0.34455 0.34753 Eigenvalues --- 0.34757 0.34777 0.34778 0.34865 0.34954 Eigenvalues --- 0.35087 0.35149 0.35152 0.35175 0.35181 Eigenvalues --- 0.35182 0.35188 0.35216 0.35401 0.35508 Eigenvalues --- 0.37291 0.39797 0.40040 0.41409 0.41592 Eigenvalues --- 0.41833 0.42038 0.43262 0.45298 0.45312 Eigenvalues --- 0.45874 0.46328 0.46400 0.46460 0.46632 Eigenvalues --- 0.46834 0.54140 0.55123 0.55397 0.64311 Eigenvalues --- 0.96755 0.97835 Eigenvectors required to have negative eigenvalues: R9 R2 D25 D39 D5 1 -0.63740 -0.52349 0.17560 0.16604 -0.16347 D28 D6 D40 D17 A21 1 0.16098 -0.15350 0.14323 -0.12239 -0.10580 RFO step: Lambda0=2.919394189D-04 Lambda=-8.92634594D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17776413 RMS(Int)= 0.00607011 Iteration 2 RMS(Cart)= 0.01424537 RMS(Int)= 0.00067842 Iteration 3 RMS(Cart)= 0.00014520 RMS(Int)= 0.00067656 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00067656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68034 -0.00522 0.00000 -0.01905 -0.01865 2.66169 R2 4.27169 -0.00532 0.00000 -0.06713 -0.06731 4.20438 R3 2.05911 -0.00031 0.00000 -0.00016 -0.00016 2.05895 R4 2.81760 -0.00175 0.00000 0.00616 0.00616 2.82376 R5 2.66259 -0.00567 0.00000 0.01304 0.01332 2.67591 R6 2.06092 0.00011 0.00000 -0.00085 -0.00085 2.06007 R7 2.64568 -0.00765 0.00000 -0.02591 -0.02599 2.61969 R8 2.06118 0.00003 0.00000 -0.00119 -0.00119 2.05999 R9 4.89246 -0.00637 0.00000 -0.00027 -0.00033 4.89214 R10 2.06040 -0.00034 0.00000 -0.00004 -0.00004 2.06036 R11 2.77980 -0.00307 0.00000 -0.01065 -0.01065 2.76915 R12 2.36977 0.00018 0.00000 -0.00285 -0.00311 2.36666 R13 2.74234 -0.00167 0.00000 -0.00649 -0.00649 2.73585 R14 2.78000 0.00084 0.00000 0.00253 0.00253 2.78254 R15 2.29167 -0.00124 0.00000 -0.00255 -0.00255 2.28912 R16 2.56154 0.00072 0.00000 0.00054 0.00054 2.56208 R17 2.71594 0.00015 0.00000 0.00081 0.00081 2.71675 R18 2.06067 -0.00002 0.00000 -0.00014 -0.00014 2.06053 R19 2.06637 0.00007 0.00000 0.00011 0.00011 2.06649 R20 2.06583 -0.00001 0.00000 -0.00012 -0.00012 2.06571 R21 2.29871 0.00167 0.00000 0.00158 0.00158 2.30029 R22 2.55739 0.00244 0.00000 0.00547 0.00547 2.56286 R23 2.71674 -0.00016 0.00000 -0.00028 -0.00028 2.71647 R24 2.06053 0.00004 0.00000 0.00003 0.00003 2.06055 R25 2.06602 -0.00001 0.00000 -0.00004 -0.00004 2.06598 R26 2.06642 -0.00004 0.00000 -0.00013 -0.00013 2.06629 R27 2.66159 0.00058 0.00000 0.00138 0.00141 2.66300 R28 2.66921 -0.00198 0.00000 -0.00474 -0.00474 2.66447 R29 2.63376 0.00022 0.00000 0.00007 0.00010 2.63386 R30 2.05174 0.00009 0.00000 0.00071 0.00071 2.05245 R31 2.63467 0.00080 0.00000 0.00288 0.00288 2.63755 R32 2.05372 -0.00009 0.00000 -0.00021 -0.00021 2.05351 R33 2.64349 0.00060 0.00000 0.00226 0.00222 2.64571 R34 2.05356 -0.00001 0.00000 -0.00006 -0.00006 2.05351 R35 2.62809 0.00014 0.00000 0.00015 0.00012 2.62821 R36 2.05345 -0.00004 0.00000 -0.00030 -0.00030 2.05314 R37 2.04866 0.00132 0.00000 0.00667 0.00667 2.05533 R38 2.64680 0.00178 0.00000 -0.00164 -0.00159 2.64521 R39 2.66122 0.00063 0.00000 -0.00031 -0.00029 2.66093 R40 2.63489 0.00003 0.00000 0.00112 0.00114 2.63603 R41 2.03362 0.00364 0.00000 0.00150 0.00150 2.03512 R42 2.63490 0.00078 0.00000 0.00117 0.00114 2.63604 R43 2.05332 0.00016 0.00000 0.00008 0.00008 2.05339 R44 2.63777 0.00101 0.00000 0.00184 0.00179 2.63956 R45 2.05387 -0.00003 0.00000 -0.00003 -0.00003 2.05384 R46 2.62949 -0.00003 0.00000 -0.00080 -0.00081 2.62867 R47 2.05394 0.00001 0.00000 0.00005 0.00005 2.05399 R48 2.05446 -0.00028 0.00000 0.00252 0.00252 2.05698 A1 1.70700 0.00263 0.00000 -0.00930 -0.00996 1.69704 A2 1.90988 -0.00033 0.00000 0.00204 0.00186 1.91173 A3 2.36725 -0.00467 0.00000 0.01585 0.01588 2.38313 A4 1.65959 0.00185 0.00000 0.06224 0.06227 1.72186 A5 1.76957 -0.00138 0.00000 -0.00593 -0.00517 1.76441 A6 1.88890 0.00386 0.00000 -0.03560 -0.03578 1.85312 A7 2.35343 -0.00168 0.00000 -0.01428 -0.01501 2.33843 A8 1.90787 0.00222 0.00000 0.01130 0.01134 1.91922 A9 1.91053 0.00086 0.00000 -0.00766 -0.00736 1.90317 A10 2.30387 -0.00149 0.00000 -0.00661 -0.00796 2.29591 A11 1.93867 0.00089 0.00000 -0.00516 -0.00458 1.93409 A12 1.95869 0.00182 0.00000 0.00679 0.00742 1.96611 A13 1.56787 0.00212 0.00000 -0.02315 -0.02308 1.54479 A14 1.99469 -0.00053 0.00000 0.00953 0.01045 2.00514 A15 2.27896 -0.00299 0.00000 0.01304 0.01199 2.29094 A16 1.56574 0.00198 0.00000 0.04375 0.04375 1.60949 A17 1.83695 -0.00299 0.00000 -0.01799 -0.01761 1.81933 A18 1.96516 0.00330 0.00000 -0.02047 -0.02037 1.94479 A19 1.97196 -0.00084 0.00000 0.00137 0.00022 1.97217 A20 1.78032 -0.00653 0.00000 -0.06799 -0.06793 1.71239 A21 2.53090 0.00736 0.00000 0.06689 0.06640 2.59730 A22 2.05992 -0.00304 0.00000 -0.00721 -0.00817 2.05175 A23 1.76902 0.00163 0.00000 -0.02450 -0.02416 1.74486 A24 2.45048 0.00135 0.00000 0.03377 0.03412 2.48460 A25 2.22219 0.00011 0.00000 0.00175 -0.00167 2.22052 A26 1.90285 0.00153 0.00000 0.00801 0.00459 1.90744 A27 2.15212 -0.00077 0.00000 0.00598 0.00255 2.15467 A28 2.00426 0.00012 0.00000 -0.00024 -0.00024 2.00402 A29 1.83798 0.00002 0.00000 -0.00037 -0.00038 1.83761 A30 1.92922 0.00069 0.00000 0.00331 0.00331 1.93253 A31 1.93287 -0.00075 0.00000 -0.00429 -0.00429 1.92858 A32 1.93180 -0.00023 0.00000 -0.00059 -0.00059 1.93120 A33 1.93001 0.00024 0.00000 0.00136 0.00136 1.93137 A34 1.90171 0.00004 0.00000 0.00055 0.00055 1.90226 A35 2.18594 -0.00054 0.00000 -0.00564 -0.00857 2.17737 A36 1.93375 0.00063 0.00000 0.01096 0.00803 1.94178 A37 2.15592 0.00079 0.00000 0.01100 0.00807 2.16399 A38 2.00585 0.00023 0.00000 0.00101 0.00101 2.00685 A39 1.83931 -0.00010 0.00000 -0.00073 -0.00073 1.83858 A40 1.93018 0.00053 0.00000 0.00270 0.00270 1.93288 A41 1.93344 -0.00037 0.00000 -0.00211 -0.00211 1.93132 A42 1.92913 -0.00018 0.00000 -0.00084 -0.00084 1.92829 A43 1.93042 0.00019 0.00000 0.00118 0.00118 1.93160 A44 1.90115 -0.00006 0.00000 -0.00020 -0.00020 1.90095 A45 2.08642 -0.00037 0.00000 0.01278 0.01275 2.09917 A46 2.11902 -0.00112 0.00000 -0.02091 -0.02096 2.09805 A47 2.05773 0.00196 0.00000 0.00897 0.00904 2.06677 A48 2.11316 -0.00095 0.00000 -0.00483 -0.00495 2.10820 A49 2.07374 0.00063 0.00000 0.00451 0.00425 2.07799 A50 2.09394 0.00041 0.00000 0.00281 0.00254 2.09648 A51 2.09820 -0.00049 0.00000 -0.00175 -0.00170 2.09650 A52 2.08662 0.00021 0.00000 0.00080 0.00075 2.08738 A53 2.09828 0.00028 0.00000 0.00106 0.00102 2.09930 A54 2.08630 0.00028 0.00000 0.00300 0.00299 2.08929 A55 2.09888 -0.00013 0.00000 -0.00129 -0.00130 2.09758 A56 2.09785 -0.00014 0.00000 -0.00157 -0.00158 2.09627 A57 2.10106 0.00018 0.00000 -0.00075 -0.00078 2.10028 A58 2.09559 0.00003 0.00000 0.00062 0.00063 2.09622 A59 2.08646 -0.00021 0.00000 0.00008 0.00009 2.08656 A60 2.10874 -0.00094 0.00000 -0.00426 -0.00427 2.10447 A61 2.08982 0.00000 0.00000 -0.00313 -0.00315 2.08667 A62 2.08332 0.00095 0.00000 0.00784 0.00783 2.09115 A63 2.20777 -0.00325 0.00000 0.02732 0.02708 2.23485 A64 2.01474 0.00206 0.00000 -0.02794 -0.02832 1.98642 A65 2.05184 0.00147 0.00000 0.00574 0.00561 2.05744 A66 2.11399 -0.00108 0.00000 -0.00469 -0.00471 2.10928 A67 2.07985 0.00171 0.00000 0.00959 0.00942 2.08926 A68 2.08928 -0.00061 0.00000 -0.00456 -0.00474 2.08453 A69 2.10371 -0.00008 0.00000 0.00072 0.00075 2.10446 A70 2.08454 -0.00048 0.00000 -0.00382 -0.00385 2.08070 A71 2.09492 0.00056 0.00000 0.00313 0.00310 2.09802 A72 2.08053 0.00062 0.00000 0.00199 0.00194 2.08247 A73 2.10081 -0.00022 0.00000 -0.00041 -0.00041 2.10040 A74 2.10185 -0.00039 0.00000 -0.00159 -0.00159 2.10026 A75 2.09569 0.00012 0.00000 -0.00234 -0.00236 2.09333 A76 2.09914 0.00004 0.00000 0.00243 0.00244 2.10158 A77 2.08836 -0.00016 0.00000 -0.00009 -0.00008 2.08828 A78 2.12051 -0.00103 0.00000 -0.00123 -0.00118 2.11933 A79 2.07701 0.00088 0.00000 0.00237 0.00234 2.07934 A80 2.08566 0.00015 0.00000 -0.00112 -0.00115 2.08451 D1 0.79370 0.00194 0.00000 0.03915 0.03942 0.83312 D2 -1.78650 -0.00197 0.00000 0.06399 0.06432 -1.72218 D3 2.50824 0.00486 0.00000 0.10308 0.10315 2.61139 D4 -0.07197 0.00095 0.00000 0.12792 0.12806 0.05609 D5 -1.21623 0.00392 0.00000 0.04953 0.04959 -1.16664 D6 2.48675 0.00001 0.00000 0.07437 0.07449 2.56124 D7 -0.59992 -0.00206 0.00000 -0.08184 -0.08201 -0.68192 D8 2.61617 -0.00155 0.00000 -0.10392 -0.10389 2.51228 D9 -2.52749 -0.00244 0.00000 -0.09373 -0.09377 -2.62126 D10 0.68860 -0.00192 0.00000 -0.11581 -0.11565 0.57294 D11 1.83985 -0.00665 0.00000 -0.07125 -0.07130 1.76855 D12 -1.22725 -0.00614 0.00000 -0.09333 -0.09318 -1.32043 D13 0.89866 0.00171 0.00000 0.13944 0.13919 1.03784 D14 -2.09603 -0.00076 0.00000 0.09724 0.09703 -1.99900 D15 -1.08805 0.00237 0.00000 0.15065 0.15069 -0.93736 D16 2.20045 -0.00009 0.00000 0.10845 0.10854 2.30899 D17 -2.82112 -0.00013 0.00000 0.09455 0.09469 -2.72643 D18 0.46738 -0.00259 0.00000 0.05235 0.05254 0.51992 D19 0.16198 0.00008 0.00000 0.02737 0.02762 0.18960 D20 -2.51175 -0.00384 0.00000 0.03891 0.03897 -2.47279 D21 2.74160 0.00429 0.00000 0.00670 0.00706 2.74866 D22 0.06786 0.00038 0.00000 0.01824 0.01841 0.08627 D23 -0.90122 -0.00119 0.00000 -0.03461 -0.03467 -0.93589 D24 -2.46514 -0.00432 0.00000 -0.07211 -0.07214 -2.53728 D25 1.02051 -0.00423 0.00000 -0.07599 -0.07616 0.94435 D26 1.76849 0.00256 0.00000 -0.04870 -0.04867 1.71982 D27 0.20456 -0.00058 0.00000 -0.08619 -0.08614 0.11842 D28 -2.59297 -0.00048 0.00000 -0.09008 -0.09016 -2.68314 D29 0.69744 0.00100 0.00000 -0.01614 -0.01490 0.68254 D30 -2.44787 0.00031 0.00000 0.03037 0.02758 -2.42029 D31 2.69216 0.00045 0.00000 -0.00669 -0.00508 2.68708 D32 -0.45315 -0.00024 0.00000 0.03982 0.03740 -0.41576 D33 -1.61213 0.00414 0.00000 -0.01715 -0.01578 -1.62790 D34 1.52575 0.00345 0.00000 0.02936 0.02670 1.55244 D35 0.52560 -0.00210 0.00000 -0.00111 -0.00096 0.52463 D36 -2.83415 0.00064 0.00000 0.00454 0.00467 -2.82948 D37 2.32791 -0.00339 0.00000 -0.04427 -0.04442 2.28350 D38 -1.03184 -0.00065 0.00000 -0.03862 -0.03878 -1.07062 D39 -2.27649 -0.00144 0.00000 -0.00947 -0.00944 -2.28593 D40 0.64695 0.00130 0.00000 -0.00382 -0.00381 0.64314 D41 -0.02997 0.00085 0.00000 0.06312 0.06279 0.03281 D42 2.99689 -0.00008 0.00000 0.09195 0.09261 3.08950 D43 3.11796 0.00211 0.00000 -0.01552 -0.01770 3.10026 D44 -0.13836 0.00117 0.00000 0.01331 0.01212 -0.12624 D45 -1.67494 -0.00254 0.00000 -0.14936 -0.14949 -1.82443 D46 1.33809 0.00496 0.00000 -0.01058 -0.01125 1.32684 D47 1.46069 -0.00371 0.00000 -0.07526 -0.07459 1.38610 D48 -1.80947 0.00379 0.00000 0.06352 0.06365 -1.74582 D49 0.38145 -0.00519 0.00000 0.06808 0.06859 0.45005 D50 -2.87578 0.00305 0.00000 0.21917 0.21946 -2.65631 D51 -2.65688 -0.00414 0.00000 0.04204 0.04175 -2.61513 D52 0.36907 0.00410 0.00000 0.19314 0.19262 0.56169 D53 -3.06261 -0.00400 0.00000 -0.07608 -0.07620 -3.13882 D54 -0.03103 0.00390 0.00000 0.06731 0.06743 0.03640 D55 3.13572 -0.00003 0.00000 0.00623 0.00623 -3.14123 D56 -1.06045 0.00007 0.00000 0.00705 0.00705 -1.05339 D57 1.04891 0.00008 0.00000 0.00710 0.00710 1.05600 D58 -3.12240 -0.00371 0.00000 -0.07722 -0.07774 3.08304 D59 -0.10674 0.00352 0.00000 0.05726 0.05778 -0.04896 D60 3.12984 0.00004 0.00000 0.00859 0.00859 3.13843 D61 -1.06822 0.00004 0.00000 0.00858 0.00859 -1.05964 D62 1.04144 0.00007 0.00000 0.00873 0.00873 1.05018 D63 2.96385 0.00174 0.00000 -0.00038 -0.00030 2.96355 D64 -0.10417 0.00027 0.00000 -0.03946 -0.03941 -0.14358 D65 0.03281 -0.00053 0.00000 -0.00209 -0.00209 0.03072 D66 -3.03521 -0.00200 0.00000 -0.04116 -0.04120 -3.07641 D67 -2.98205 -0.00150 0.00000 0.00141 0.00144 -2.98061 D68 0.21473 -0.00175 0.00000 -0.00846 -0.00841 0.20632 D69 -0.05516 0.00092 0.00000 0.00751 0.00751 -0.04765 D70 -3.14157 0.00067 0.00000 -0.00236 -0.00234 3.13928 D71 0.00269 -0.00011 0.00000 -0.00670 -0.00669 -0.00400 D72 -3.12496 -0.00039 0.00000 -0.01620 -0.01619 -3.14115 D73 3.06986 0.00139 0.00000 0.03289 0.03290 3.10276 D74 -0.05779 0.00111 0.00000 0.02339 0.02340 -0.03439 D75 -0.01692 0.00045 0.00000 0.01034 0.01034 -0.00659 D76 -3.13969 -0.00000 0.00000 0.00222 0.00222 -3.13747 D77 3.11063 0.00073 0.00000 0.01990 0.01990 3.13053 D78 -0.01213 0.00028 0.00000 0.01178 0.01179 -0.00034 D79 -0.00540 -0.00006 0.00000 -0.00498 -0.00497 -0.01037 D80 -3.13398 -0.00041 0.00000 -0.00070 -0.00068 -3.13465 D81 3.11737 0.00038 0.00000 0.00314 0.00314 3.12051 D82 -0.01120 0.00004 0.00000 0.00742 0.00743 -0.00377 D83 0.04224 -0.00067 0.00000 -0.00424 -0.00422 0.03801 D84 3.12885 -0.00044 0.00000 0.00526 0.00530 3.13415 D85 -3.11231 -0.00032 0.00000 -0.00849 -0.00849 -3.12080 D86 -0.02570 -0.00010 0.00000 0.00101 0.00104 -0.02465 D87 -3.00845 -0.00176 0.00000 -0.02500 -0.02564 -3.03409 D88 0.11982 -0.00038 0.00000 0.00432 0.00391 0.12374 D89 -0.01653 0.00078 0.00000 0.01556 0.01559 -0.00094 D90 3.11175 0.00216 0.00000 0.04487 0.04515 -3.12629 D91 3.01863 0.00096 0.00000 0.02417 0.02358 3.04221 D92 -0.12640 0.00107 0.00000 0.03109 0.03059 -0.09581 D93 0.01017 -0.00084 0.00000 -0.01633 -0.01626 -0.00609 D94 -3.13486 -0.00073 0.00000 -0.00941 -0.00925 3.13907 D95 0.01327 -0.00022 0.00000 -0.00353 -0.00363 0.00963 D96 -3.13301 0.00013 0.00000 0.00320 0.00317 -3.12984 D97 -3.11494 -0.00163 0.00000 -0.03311 -0.03322 3.13503 D98 0.02197 -0.00128 0.00000 -0.02638 -0.02641 -0.00444 D99 -0.00299 -0.00034 0.00000 -0.00835 -0.00826 -0.01125 D100 3.13966 0.00009 0.00000 0.00249 0.00255 -3.14097 D101 -3.13987 -0.00069 0.00000 -0.01510 -0.01511 3.12820 D102 0.00278 -0.00026 0.00000 -0.00426 -0.00430 -0.00152 D103 -0.00334 0.00027 0.00000 0.00757 0.00760 0.00426 D104 3.13970 0.00037 0.00000 0.00923 0.00914 -3.13435 D105 3.13719 -0.00016 0.00000 -0.00327 -0.00320 3.13399 D106 -0.00295 -0.00005 0.00000 -0.00162 -0.00167 -0.00463 D107 -0.00040 0.00033 0.00000 0.00500 0.00485 0.00445 D108 -3.13853 0.00022 0.00000 -0.00196 -0.00219 -3.14072 D109 3.13976 0.00023 0.00000 0.00336 0.00333 -3.14010 D110 0.00163 0.00012 0.00000 -0.00360 -0.00371 -0.00208 Item Value Threshold Converged? Maximum Force 0.007653 0.000450 NO RMS Force 0.002062 0.000300 NO Maximum Displacement 0.869753 0.001800 NO RMS Displacement 0.182553 0.001200 NO Predicted change in Energy=-6.086208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076273 -0.044390 -0.133015 2 6 0 0.097340 -0.334256 1.245182 3 6 0 1.117913 -0.375132 2.225946 4 6 0 2.437049 0.050190 2.198441 5 6 0 2.779168 -1.368612 0.060246 6 6 0 1.796975 -1.328766 -0.715750 7 6 0 1.329041 -1.801365 -2.029453 8 8 0 0.549228 -1.247110 -2.772464 9 8 0 1.877644 -3.013347 -2.290823 10 6 0 1.500576 -3.586721 -3.554103 11 1 0 2.021389 -4.543463 -3.602481 12 1 0 0.418166 -3.733878 -3.604645 13 1 0 1.810071 -2.937098 -4.376980 14 6 0 4.084605 -1.907227 0.379162 15 8 0 5.130094 -1.534247 -0.120402 16 8 0 3.996168 -2.896077 1.303096 17 6 0 5.240472 -3.540519 1.623694 18 1 0 4.990955 -4.293830 2.371511 19 1 0 5.672919 -4.010737 0.736492 20 1 0 5.956085 -2.818687 2.026750 21 1 0 3.130245 -0.567333 2.770183 22 6 0 3.026620 1.350054 1.866672 23 6 0 2.308803 2.538307 2.108821 24 6 0 2.929021 3.781603 1.998549 25 6 0 4.277926 3.862916 1.649392 26 6 0 5.006721 2.690054 1.418315 27 6 0 4.396477 1.446950 1.547081 28 1 0 4.968837 0.541466 1.358785 29 1 0 6.058710 2.745600 1.152483 30 1 0 4.763472 4.831566 1.566877 31 1 0 2.357131 4.685553 2.190035 32 1 0 1.268956 2.473262 2.415605 33 1 0 0.958022 -1.202797 2.917125 34 1 0 -0.649640 -1.093576 1.477271 35 1 0 -0.721206 -0.611271 -0.612377 36 6 0 0.308942 1.155419 -0.992760 37 6 0 1.468567 1.932957 -1.093262 38 6 0 1.481937 3.102641 -1.853189 39 6 0 0.333487 3.528241 -2.520847 40 6 0 -0.831817 2.763128 -2.433026 41 6 0 -0.838966 1.592938 -1.680974 42 1 0 -1.751360 1.002581 -1.618849 43 1 0 -1.734885 3.074561 -2.951564 44 1 0 0.348315 4.439897 -3.112364 45 1 0 2.399853 3.680087 -1.921768 46 1 0 2.367376 1.618238 -0.590377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408508 0.000000 3 C 2.599828 1.416029 0.000000 4 C 3.319322 2.555531 1.386281 0.000000 5 C 3.016050 3.109046 2.904657 2.588807 0.000000 6 C 2.224864 2.779040 3.166090 3.286902 1.252382 7 C 2.872780 3.793775 4.493010 4.746685 2.580113 8 O 2.938862 4.144753 5.105668 5.473275 3.607165 9 O 4.088494 4.780203 5.285695 5.463669 3.007561 10 C 5.126460 5.964959 6.623421 6.869925 4.429258 11 H 6.005192 6.702181 7.222314 7.411148 4.906066 12 H 5.077541 5.931372 6.765103 7.216014 4.959863 13 H 5.420798 6.427825 7.116276 7.249355 4.805025 14 C 4.449631 4.372929 3.815651 3.139378 1.447750 15 O 5.268865 5.351020 4.790250 3.891011 2.363667 16 O 5.055701 4.665526 3.935882 3.451518 2.314933 17 C 6.479036 6.072496 5.232388 4.591591 3.635873 18 H 6.963082 6.394867 5.511611 5.042113 4.334842 19 H 6.914507 6.697937 6.015330 5.394375 3.976422 20 H 6.850804 6.411564 5.423888 4.543518 4.007825 21 H 4.246031 3.402715 2.093470 1.090295 2.847642 22 C 3.827241 3.435670 2.597788 1.465371 3.273461 23 C 4.084158 3.726669 3.149613 2.493032 4.436430 24 C 5.226850 5.052353 4.539853 3.769010 5.504924 25 C 6.008153 5.937755 5.317813 4.269328 5.669263 26 C 5.847489 5.768748 5.017017 3.765727 4.824843 27 C 4.869392 4.663305 3.811800 2.492903 3.571240 28 H 5.148386 4.950887 4.052374 2.712255 3.182648 29 H 6.725036 6.710592 5.941613 4.634188 5.373557 30 H 6.973838 6.968644 6.390162 5.354687 6.682036 31 H 5.742059 5.585507 5.210324 4.636060 6.431720 32 H 3.775782 3.259560 2.858694 2.698682 4.752731 33 H 3.379755 2.071359 1.090102 2.067366 3.392024 34 H 2.054450 1.090142 2.049614 3.369856 3.720259 35 H 1.089548 2.048726 3.390310 4.279346 3.643982 36 C 1.494268 2.696718 3.654735 3.991758 3.685317 37 C 2.602010 3.533955 4.058002 3.913832 3.734784 38 C 3.852102 4.830039 5.372779 5.161918 5.033501 39 C 4.304833 5.399780 6.195457 6.228442 6.051657 40 C 3.741234 4.897585 5.946103 6.284585 6.027180 41 C 2.432012 3.626725 4.792359 5.306808 4.989340 42 H 2.577614 3.661625 4.991319 5.746436 5.382156 43 H 4.577375 5.708744 6.844373 7.285218 7.013519 44 H 5.390673 6.468673 7.230099 7.199791 7.050764 45 H 4.740294 5.607681 5.940682 5.491235 5.437059 46 H 2.867519 3.512061 3.669654 3.200178 3.084502 6 7 8 9 10 6 C 0.000000 7 C 1.472455 0.000000 8 O 2.406992 1.211351 0.000000 9 O 2.307634 1.355796 2.261916 0.000000 10 C 3.639019 2.354035 2.643824 1.437642 0.000000 11 H 4.326413 3.236181 3.704339 2.020486 1.090385 12 H 4.003921 2.654342 2.625589 2.091739 1.093537 13 H 3.998938 2.651823 2.649577 2.088644 1.093126 14 C 2.601288 3.661388 4.781986 3.636343 4.996847 15 O 3.392101 4.261904 5.300963 4.180537 5.401514 16 O 3.371743 4.406568 5.586651 4.173505 5.504303 17 C 4.714077 5.627560 6.825958 5.187481 6.387373 18 H 5.340815 6.244236 7.447948 5.750626 6.913440 19 H 4.932031 5.603665 6.797251 4.956161 5.999787 20 H 5.199940 6.236767 7.398406 5.942475 7.182434 21 H 3.809084 5.272919 6.151803 5.758973 7.195076 22 C 3.918802 5.290841 5.865519 6.135485 7.489016 23 C 4.816059 6.076017 6.422805 7.096733 8.380806 24 C 5.896170 7.067833 7.328978 8.104039 9.336198 25 C 6.221140 7.369796 7.718054 8.280679 9.501954 26 C 5.568449 6.751687 7.275516 7.488498 8.741619 27 C 4.425202 5.722963 6.381046 6.400646 7.729564 28 H 4.226367 5.497010 6.308657 5.959178 7.294328 29 H 6.184912 7.291733 7.855019 7.905892 9.111905 30 H 7.208342 8.290035 8.575548 9.206113 10.379715 31 H 6.702940 7.806481 7.943009 8.920822 10.107390 32 H 4.953747 6.167218 6.424580 7.254230 8.509669 33 H 3.730616 4.996456 5.704428 5.589859 6.917677 34 H 3.294022 4.088185 4.418269 4.926583 6.012814 35 H 2.620443 2.761873 2.585395 3.916781 4.737444 36 C 2.908977 3.295133 2.999538 4.639440 5.519816 37 C 3.299880 3.852412 3.711836 5.105627 6.043477 38 C 4.585889 4.909553 4.542614 6.144381 6.902248 39 C 5.384300 5.444014 4.786839 6.725304 7.283708 40 C 5.157827 5.066239 4.254940 6.381934 6.856928 41 C 4.051690 4.042645 3.344294 5.382356 5.984224 42 H 4.340674 4.185640 3.418281 5.454256 5.948277 43 H 6.071424 5.832031 4.891430 7.109822 7.429936 44 H 6.412476 6.409982 5.700697 7.652753 8.120926 45 H 5.187152 5.586103 5.331581 6.723910 7.501981 46 H 3.004315 3.852630 4.034523 4.958118 6.051992 11 12 13 14 15 11 H 0.000000 12 H 1.796039 0.000000 13 H 1.795804 1.780102 0.000000 14 C 5.201930 5.714030 5.371687 0.000000 15 O 5.553765 6.259440 5.577544 1.217262 0.000000 16 O 5.538801 6.131062 6.086375 1.356207 2.273041 17 C 6.219429 7.115304 6.938289 2.356381 2.660673 18 H 6.676019 7.545753 7.582934 3.238333 3.720792 19 H 5.695978 6.821624 6.497838 2.659922 2.676178 20 H 7.081309 7.951021 7.629627 2.654759 2.634827 21 H 7.592761 7.617139 7.644644 2.902258 3.645518 22 C 8.102818 7.911113 7.670909 3.733885 4.085616 23 C 9.102364 8.692439 8.502611 5.089987 5.432754 24 C 10.074823 9.704773 9.329542 6.026656 6.131308 25 C 10.165694 10.010691 9.415288 5.911464 5.743495 26 C 9.297546 9.356915 8.687281 4.802617 4.497509 27 C 8.248883 8.319147 7.810497 3.565362 3.493742 28 H 7.691431 7.976391 7.414661 2.781659 2.553935 29 H 9.593752 9.819859 8.995495 5.113112 4.560664 30 H 11.051355 10.908399 10.217835 6.876254 6.595825 31 H 10.901408 10.403111 10.076198 7.051821 7.191200 32 H 9.274586 8.688834 8.700805 5.591392 6.115542 33 H 7.402437 7.016502 7.545711 4.088154 5.171327 34 H 6.696268 5.825571 6.612187 4.927570 6.012659 35 H 5.650193 4.472416 5.097948 5.075280 5.944042 36 C 6.497720 5.544285 5.518607 5.051494 5.589169 37 C 6.967482 6.286764 5.883609 4.874290 5.135635 38 C 7.862184 7.137030 6.554055 6.070918 6.149173 39 C 8.316931 7.343035 6.886663 7.212853 7.375524 40 C 7.930617 6.719095 6.576558 7.341105 7.704547 41 C 7.037701 5.801367 5.899752 6.382544 6.916961 42 H 6.994786 5.575327 5.984325 6.820375 7.485670 43 H 8.518660 7.170564 7.123101 8.353347 8.739824 44 H 9.150964 8.188884 7.626010 8.150865 8.216304 45 H 8.402071 7.856592 7.082587 6.273017 6.155356 46 H 6.867243 6.444406 5.949792 4.039528 4.218015 16 17 18 19 20 16 O 0.000000 17 C 1.437492 0.000000 18 H 2.021096 1.090399 0.000000 19 H 2.091651 1.093271 1.794019 0.000000 20 H 2.090680 1.093433 1.796214 1.779307 0.000000 21 H 2.885345 3.821954 4.184252 4.739001 3.688721 22 C 4.391727 5.373814 5.997241 6.084266 5.097626 23 C 5.747079 6.766251 7.344457 7.489362 6.481265 24 C 6.798078 7.687444 8.342859 8.357173 7.261388 25 C 6.773720 7.465788 8.219633 8.048218 6.899452 26 C 5.677970 6.238338 7.048651 6.768257 5.622963 27 C 4.368255 5.058957 5.830064 5.663277 4.567069 28 H 3.572938 4.099581 4.940263 4.648176 3.565315 29 H 6.008767 6.356637 7.223552 6.780116 5.633486 30 H 7.770122 8.385855 9.163626 8.927652 7.756300 31 H 7.807318 8.735139 9.359449 9.419804 8.324227 32 H 6.124146 7.250216 7.723262 8.016020 7.079910 33 H 3.834399 5.047504 5.110454 5.905079 5.327712 34 H 4.986268 6.379842 6.546572 7.002381 6.849346 35 H 5.580590 7.008717 7.422508 7.366184 7.511584 36 C 5.939798 7.295042 7.933088 7.645373 7.536656 37 C 5.954063 7.181091 7.948885 7.506803 7.242267 38 C 7.229668 8.387304 9.212442 8.652799 8.374608 39 C 8.325240 9.551078 10.334988 9.795713 9.621733 40 C 8.324341 9.647054 10.333873 9.911746 9.855044 41 C 7.241163 8.615845 9.223051 8.924683 8.909679 42 H 7.534678 8.946483 9.456943 9.262879 9.343297 43 H 9.305676 10.646496 11.307752 10.893979 10.893347 44 H 9.306966 10.490495 11.309509 10.704127 10.514021 45 H 7.496258 8.530918 9.419629 8.770866 8.394739 46 H 5.159190 6.306311 7.113966 6.661273 6.278097 21 22 23 24 25 21 H 0.000000 22 C 2.122131 0.000000 23 C 3.279812 1.409199 0.000000 24 C 4.421443 2.437078 1.393777 0.000000 25 C 4.711735 2.815573 2.417252 1.395731 0.000000 26 C 3.994907 2.432576 2.789012 2.417641 1.400051 27 C 2.675193 1.409977 2.421775 2.794254 2.421035 28 H 2.569417 2.164248 3.409649 3.881834 3.404972 29 H 4.708332 3.413384 3.875481 3.403540 2.160210 30 H 5.767451 3.902238 3.402667 2.157307 1.086668 31 H 5.341076 3.417358 2.149325 1.086670 2.158351 32 H 3.582645 2.156921 1.086108 2.154416 3.401782 33 H 2.268030 3.449579 4.058795 5.438093 6.187919 34 H 4.029402 4.431460 4.726712 6.070083 6.991232 35 H 5.126141 4.902926 5.148370 6.280003 7.079920 36 C 5.008728 3.949684 3.941018 4.765457 5.483096 37 C 4.892733 3.395367 3.365380 3.887121 4.374859 38 C 6.128719 4.392604 4.086526 4.170242 4.545728 39 C 7.251936 5.589972 5.129879 5.217847 5.749913 40 C 7.339162 5.947413 5.526519 5.900851 6.632130 41 C 6.343044 5.252384 5.016444 5.703233 6.513579 42 H 6.749689 5.924415 5.721792 6.535633 7.430693 43 H 8.346932 6.990083 6.499729 6.837802 7.612109 44 H 8.210716 6.442923 5.892396 5.763230 6.200732 45 H 6.370907 4.491567 4.190179 3.957172 4.039031 46 H 4.080693 2.558050 2.852302 3.420253 3.702073 26 27 28 29 30 26 C 0.000000 27 C 1.390786 0.000000 28 H 2.149746 1.087636 0.000000 29 H 1.086477 2.145977 2.467507 0.000000 30 H 2.160397 3.404512 4.300051 2.490105 0.000000 31 H 3.405569 3.880834 4.968445 4.305999 2.490005 32 H 3.874594 3.404268 4.305558 4.960987 4.300416 33 H 5.813148 4.552049 4.643007 6.687363 7.260727 34 H 6.805420 5.649994 5.852749 7.736065 8.026027 35 H 6.916040 5.923699 6.131139 7.768563 8.028407 36 C 5.498865 4.821174 5.255598 6.339603 6.317328 37 C 4.404515 3.972439 4.494516 5.174280 5.131733 38 C 4.826703 4.774692 5.388400 5.487111 5.045246 39 C 6.169171 6.114548 6.742317 6.847193 6.167083 40 C 6.994762 6.701390 7.277445 7.767596 7.182264 41 C 6.706811 6.152358 6.638998 7.545531 7.240480 42 H 7.598920 6.929392 7.364779 8.468506 8.200794 43 H 8.043192 7.776922 8.362749 8.814281 8.107529 44 H 6.729766 6.859721 7.519186 7.325857 6.445333 45 H 4.351101 4.583265 5.216574 4.869447 4.368438 46 H 3.485653 2.952171 3.424364 4.234909 4.551978 31 32 33 34 35 31 H 0.000000 32 H 2.475729 0.000000 33 H 6.095804 3.723119 0.000000 34 H 6.553398 4.157380 2.160945 0.000000 35 H 6.736915 4.758547 3.953112 2.145780 0.000000 36 C 5.175626 3.778265 4.611906 3.475328 2.080166 37 C 4.375657 3.555829 5.116328 4.500482 3.391085 38 C 4.429361 4.320194 6.447261 5.765745 4.492950 39 C 5.256131 5.133871 7.234936 6.189723 4.678696 40 C 5.936143 5.292116 6.896100 5.495251 3.835827 41 C 5.896101 4.690444 5.673431 4.150629 2.452409 42 H 6.704594 5.249955 5.725339 3.897900 2.163035 43 H 6.765791 6.179896 7.745259 6.177840 4.481596 44 H 5.675485 5.939164 8.280487 7.258098 5.736559 45 H 4.233169 4.642000 7.023981 6.606113 5.465462 46 H 4.139954 3.312631 4.716682 4.553184 3.809270 36 37 38 39 40 36 C 0.000000 37 C 1.399784 0.000000 38 C 2.430623 1.394929 0.000000 39 C 2.822399 2.423083 1.394934 0.000000 40 C 2.441399 2.788533 2.409344 1.396798 0.000000 41 C 1.408104 2.405353 2.774067 2.413592 1.391035 42 H 2.158748 3.392605 3.862561 3.396932 2.146618 43 H 3.420125 3.875390 3.399289 2.160904 1.086924 44 H 3.909229 3.408296 2.158443 1.086844 2.160038 45 H 3.407186 2.146201 1.086608 2.156808 3.397925 46 H 2.147851 1.076940 2.140595 3.392864 3.865355 41 42 43 44 45 41 C 0.000000 42 H 1.088506 0.000000 43 H 2.147621 2.463636 0.000000 44 H 3.400542 4.295854 2.495941 0.000000 45 H 3.860585 4.949078 4.303859 2.490711 0.000000 46 H 3.386837 4.289612 4.952234 4.289380 2.454562 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.299385 1.466366 1.505163 2 6 0 0.144259 0.482958 2.501526 3 6 0 -0.035857 -0.921364 2.477513 4 6 0 0.071932 -1.844679 1.449095 5 6 0 -1.583477 -0.405483 0.074230 6 6 0 -1.393741 0.824726 0.212244 7 6 0 -1.869043 2.137474 -0.255632 8 8 0 -1.224068 3.158182 -0.353266 9 8 0 -3.193529 2.060698 -0.534961 10 6 0 -3.782474 3.283925 -1.007902 11 1 0 -4.833133 3.049083 -1.180836 12 1 0 -3.682289 4.075939 -0.260574 13 1 0 -3.301790 3.606803 -1.935058 14 6 0 -2.373680 -1.481675 -0.485564 15 8 0 -2.298730 -1.871661 -1.636225 16 8 0 -3.224017 -1.998150 0.436107 17 6 0 -4.102612 -3.023991 -0.055932 18 1 0 -4.704584 -3.324318 0.802207 19 1 0 -4.741131 -2.636791 -0.854439 20 1 0 -3.528732 -3.871563 -0.440484 21 1 0 -0.630754 -2.676534 1.503813 22 6 0 1.165082 -2.127841 0.515202 23 6 0 2.503455 -1.919006 0.903772 24 6 0 3.555768 -2.377995 0.113466 25 6 0 3.292981 -3.058024 -1.076731 26 6 0 1.968058 -3.283785 -1.468846 27 6 0 0.915403 -2.845009 -0.672807 28 1 0 -0.110635 -3.018810 -0.989021 29 1 0 1.756104 -3.818083 -2.390819 30 1 0 4.112624 -3.419677 -1.691744 31 1 0 4.580514 -2.206680 0.431895 32 1 0 2.707308 -1.421744 1.847596 33 1 0 -0.735730 -1.235447 3.252014 34 1 0 -0.398610 0.896718 3.351529 35 1 0 -0.112872 2.411040 1.858361 36 6 0 1.327209 1.818351 0.479239 37 6 0 1.805821 1.024986 -0.569998 38 6 0 2.864066 1.457974 -1.369038 39 6 0 3.475836 2.688728 -1.130663 40 6 0 3.009362 3.494013 -0.089048 41 6 0 1.948456 3.062493 0.700413 42 1 0 1.591023 3.697003 1.509415 43 1 0 3.468521 4.459249 0.108171 44 1 0 4.299702 3.022621 -1.755954 45 1 0 3.207116 0.825517 -2.183306 46 1 0 1.342968 0.074275 -0.774241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2199474 0.2019665 0.1287571 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2265.4707571932 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.47D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.995846 0.003382 0.005401 -0.090825 Ang= 10.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.10895582 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.000851018 -0.000573710 -0.005177544 2 6 0.006517830 -0.007920720 0.001395275 3 6 0.000300737 -0.005529780 -0.009170505 4 6 0.004492308 -0.000683036 -0.002538345 5 6 -0.001703794 -0.001778573 -0.001699943 6 6 -0.000380925 0.003239985 0.000927878 7 6 -0.002540149 -0.004911758 0.003795480 8 8 0.000678559 0.000482636 -0.001307829 9 8 0.001116154 0.000976024 -0.000453565 10 6 0.000192823 0.000261320 0.000014514 11 1 0.000013832 -0.000001987 -0.000050207 12 1 0.000003242 0.000100627 0.000124951 13 1 -0.000059607 -0.000163407 -0.000207720 14 6 -0.001896210 0.000992683 -0.001798182 15 8 0.001019251 0.000667904 0.002221245 16 8 -0.000228790 0.000833068 -0.000228894 17 6 0.000004203 0.000455366 -0.000125541 18 1 0.000011411 0.000062437 0.000056300 19 1 -0.000095482 0.000105794 -0.000130017 20 1 0.000170793 -0.000158742 0.000120048 21 1 -0.002612889 -0.001169904 0.001822063 22 6 -0.000320777 0.003675353 0.005021650 23 6 -0.001329810 -0.001522006 -0.002961008 24 6 0.000286030 -0.000055686 -0.001003170 25 6 -0.000038526 -0.000489802 -0.000436990 26 6 -0.000144709 0.000847433 0.000368607 27 6 -0.000599331 -0.000059920 -0.002522033 28 1 -0.000244221 0.001453113 0.000537822 29 1 0.000058474 0.000158670 -0.000190842 30 1 0.000029745 -0.000002315 -0.000023443 31 1 0.000206594 0.000009533 0.000190732 32 1 0.000025738 -0.000084380 -0.000730946 33 1 -0.001815645 0.002506156 0.003139821 34 1 -0.003216358 0.003278398 0.001541428 35 1 -0.000446340 -0.000598842 0.001995498 36 6 -0.002323073 0.006621582 0.010916242 37 6 -0.000521472 -0.000779411 0.000307097 38 6 -0.000326736 0.000172256 -0.001000733 39 6 0.000433467 -0.000162849 -0.000298432 40 6 0.000316569 0.000276375 -0.000008832 41 6 -0.000481679 -0.000169687 -0.003205776 42 1 0.000924071 0.000816633 -0.000334216 43 1 0.000104172 0.000173210 -0.000045816 44 1 0.000002124 0.000035113 0.000037744 45 1 0.000010569 0.000100248 0.000154559 46 1 0.003556810 -0.001485402 0.000961581 ------------------------------------------------------------------- Cartesian Forces: Max 0.010916242 RMS 0.002227387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008988986 RMS 0.002038619 Search for a saddle point. Step number 14 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03102 0.00189 0.00499 0.01071 0.01109 Eigenvalues --- 0.01182 0.01206 0.01460 0.01562 0.01670 Eigenvalues --- 0.01711 0.01792 0.01921 0.01984 0.02071 Eigenvalues --- 0.02077 0.02112 0.02121 0.02131 0.02135 Eigenvalues --- 0.02139 0.02148 0.02149 0.02151 0.02154 Eigenvalues --- 0.02155 0.02159 0.02163 0.02168 0.02227 Eigenvalues --- 0.02298 0.02331 0.02363 0.04541 0.04698 Eigenvalues --- 0.05214 0.05379 0.05758 0.06466 0.07593 Eigenvalues --- 0.07739 0.08939 0.09357 0.10163 0.10172 Eigenvalues --- 0.10637 0.10643 0.14353 0.15285 0.15524 Eigenvalues --- 0.15966 0.15991 0.15995 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16021 0.16024 Eigenvalues --- 0.16033 0.16968 0.19891 0.21998 0.22000 Eigenvalues --- 0.22002 0.22015 0.23001 0.23177 0.23431 Eigenvalues --- 0.24080 0.24833 0.24927 0.25000 0.25003 Eigenvalues --- 0.25009 0.25010 0.25080 0.25936 0.30119 Eigenvalues --- 0.31460 0.32214 0.33167 0.34315 0.34423 Eigenvalues --- 0.34443 0.34446 0.34452 0.34455 0.34753 Eigenvalues --- 0.34757 0.34777 0.34778 0.34865 0.34955 Eigenvalues --- 0.35088 0.35149 0.35152 0.35175 0.35181 Eigenvalues --- 0.35182 0.35188 0.35216 0.35400 0.35510 Eigenvalues --- 0.37314 0.39797 0.40040 0.41411 0.41593 Eigenvalues --- 0.41834 0.42048 0.43342 0.45301 0.45312 Eigenvalues --- 0.45875 0.46331 0.46400 0.46461 0.46625 Eigenvalues --- 0.46836 0.54141 0.55163 0.55419 0.64338 Eigenvalues --- 0.96756 0.97835 Eigenvectors required to have negative eigenvalues: R9 R2 D25 D5 D39 1 -0.63415 -0.52199 0.18256 -0.16958 0.16479 D28 D6 D40 D17 A21 1 0.15930 -0.15216 0.13936 -0.12179 -0.11027 RFO step: Lambda0=1.269554513D-05 Lambda=-6.06685417D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19681635 RMS(Int)= 0.00688422 Iteration 2 RMS(Cart)= 0.01281122 RMS(Int)= 0.00037128 Iteration 3 RMS(Cart)= 0.00022392 RMS(Int)= 0.00033573 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00033573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66169 -0.00284 0.00000 0.00251 0.00276 2.66445 R2 4.20438 -0.00060 0.00000 -0.07014 -0.07046 4.13392 R3 2.05895 -0.00024 0.00000 -0.00042 -0.00042 2.05853 R4 2.82376 0.00045 0.00000 0.01220 0.01220 2.83596 R5 2.67591 -0.00750 0.00000 -0.00645 -0.00627 2.66964 R6 2.06007 0.00025 0.00000 0.00039 0.00039 2.06046 R7 2.61969 -0.00118 0.00000 0.01211 0.01203 2.63172 R8 2.05999 0.00035 0.00000 0.00090 0.00090 2.06089 R9 4.89214 -0.00279 0.00000 -0.06897 -0.06881 4.82332 R10 2.06036 -0.00004 0.00000 0.00054 0.00054 2.06090 R11 2.76915 0.00305 0.00000 0.01876 0.01876 2.78791 R12 2.36666 -0.00246 0.00000 -0.00022 -0.00038 2.36628 R13 2.73585 -0.00199 0.00000 -0.00706 -0.00706 2.72879 R14 2.78254 -0.00047 0.00000 -0.00188 -0.00188 2.78066 R15 2.28912 0.00059 0.00000 0.00016 0.00016 2.28928 R16 2.56208 -0.00043 0.00000 -0.00151 -0.00151 2.56058 R17 2.71675 -0.00001 0.00000 -0.00009 -0.00009 2.71666 R18 2.06053 0.00001 0.00000 -0.00002 -0.00002 2.06051 R19 2.06649 -0.00002 0.00000 -0.00004 -0.00004 2.06644 R20 2.06571 0.00004 0.00000 0.00020 0.00020 2.06591 R21 2.30029 0.00017 0.00000 0.00030 0.00030 2.30059 R22 2.56286 -0.00115 0.00000 -0.00198 -0.00198 2.56088 R23 2.71647 -0.00015 0.00000 -0.00054 -0.00054 2.71592 R24 2.06055 -0.00001 0.00000 -0.00003 -0.00003 2.06052 R25 2.06598 0.00002 0.00000 0.00009 0.00009 2.06608 R26 2.06629 0.00005 0.00000 0.00017 0.00017 2.06646 R27 2.66300 -0.00115 0.00000 -0.00314 -0.00314 2.65986 R28 2.66447 0.00034 0.00000 -0.00162 -0.00161 2.66286 R29 2.63386 0.00024 0.00000 0.00052 0.00051 2.63437 R30 2.05245 -0.00023 0.00000 -0.00143 -0.00143 2.05102 R31 2.63755 -0.00061 0.00000 -0.00117 -0.00118 2.63637 R32 2.05351 -0.00007 0.00000 -0.00025 -0.00025 2.05326 R33 2.64571 -0.00109 0.00000 -0.00391 -0.00391 2.64180 R34 2.05351 0.00001 0.00000 0.00006 0.00006 2.05357 R35 2.62821 0.00044 0.00000 0.00247 0.00247 2.63068 R36 2.05314 0.00011 0.00000 0.00041 0.00041 2.05355 R37 2.05533 -0.00143 0.00000 -0.00292 -0.00292 2.05241 R38 2.64521 0.00133 0.00000 -0.00308 -0.00308 2.64213 R39 2.66093 0.00158 0.00000 0.00554 0.00554 2.66647 R40 2.63603 0.00046 0.00000 0.00246 0.00246 2.63850 R41 2.03512 0.00385 0.00000 0.00655 0.00655 2.04167 R42 2.63604 -0.00046 0.00000 -0.00209 -0.00210 2.63394 R43 2.05339 0.00005 0.00000 -0.00045 -0.00045 2.05294 R44 2.63956 0.00009 0.00000 -0.00162 -0.00163 2.63794 R45 2.05384 0.00001 0.00000 0.00008 0.00008 2.05391 R46 2.62867 0.00068 0.00000 0.00195 0.00195 2.63062 R47 2.05399 -0.00002 0.00000 -0.00002 -0.00002 2.05397 R48 2.05698 -0.00124 0.00000 -0.00216 -0.00216 2.05482 A1 1.69704 0.00378 0.00000 -0.01012 -0.01105 1.68599 A2 1.91173 -0.00092 0.00000 0.00321 0.00317 1.91490 A3 2.38313 -0.00686 0.00000 -0.02061 -0.02030 2.36283 A4 1.72186 -0.00002 0.00000 0.02930 0.02950 1.75135 A5 1.76441 -0.00176 0.00000 0.00574 0.00589 1.77030 A6 1.85312 0.00688 0.00000 0.00891 0.00859 1.86172 A7 2.33843 -0.00332 0.00000 -0.03043 -0.03086 2.30756 A8 1.91922 0.00208 0.00000 0.02470 0.02479 1.94401 A9 1.90317 0.00259 0.00000 0.02389 0.02389 1.92706 A10 2.29591 -0.00191 0.00000 -0.00909 -0.01026 2.28566 A11 1.93409 0.00158 0.00000 0.01444 0.01422 1.94831 A12 1.96611 0.00170 0.00000 0.01857 0.01836 1.98446 A13 1.54479 0.00270 0.00000 -0.01309 -0.01329 1.53150 A14 2.00514 -0.00121 0.00000 -0.00451 -0.00410 2.00105 A15 2.29094 -0.00448 0.00000 -0.01426 -0.01476 2.27619 A16 1.60949 0.00115 0.00000 0.04373 0.04367 1.65316 A17 1.81933 -0.00293 0.00000 -0.00277 -0.00288 1.81645 A18 1.94479 0.00543 0.00000 0.01224 0.01201 1.95681 A19 1.97217 -0.00138 0.00000 0.00206 0.00104 1.97321 A20 1.71239 -0.00369 0.00000 -0.04696 -0.04680 1.66559 A21 2.59730 0.00517 0.00000 0.04189 0.04123 2.63853 A22 2.05175 -0.00264 0.00000 -0.00618 -0.00752 2.04422 A23 1.74486 0.00417 0.00000 0.01058 0.01097 1.75583 A24 2.48460 -0.00160 0.00000 -0.00222 -0.00186 2.48274 A25 2.22052 0.00088 0.00000 -0.00067 -0.00139 2.21913 A26 1.90744 -0.00047 0.00000 0.00101 0.00029 1.90773 A27 2.15467 -0.00034 0.00000 0.00186 0.00114 2.15580 A28 2.00402 -0.00023 0.00000 -0.00257 -0.00257 2.00145 A29 1.83761 0.00004 0.00000 0.00034 0.00034 1.83795 A30 1.93253 -0.00033 0.00000 -0.00220 -0.00220 1.93033 A31 1.92858 0.00045 0.00000 0.00300 0.00300 1.93158 A32 1.93120 0.00005 0.00000 -0.00003 -0.00003 1.93117 A33 1.93137 -0.00014 0.00000 -0.00060 -0.00060 1.93077 A34 1.90226 -0.00006 0.00000 -0.00047 -0.00047 1.90179 A35 2.17737 0.00192 0.00000 0.00765 0.00763 2.18501 A36 1.94178 -0.00085 0.00000 -0.00309 -0.00310 1.93868 A37 2.16399 -0.00105 0.00000 -0.00447 -0.00449 2.15950 A38 2.00685 -0.00092 0.00000 -0.00514 -0.00514 2.00172 A39 1.83858 -0.00003 0.00000 -0.00049 -0.00049 1.83810 A40 1.93288 -0.00033 0.00000 -0.00202 -0.00202 1.93086 A41 1.93132 0.00042 0.00000 0.00305 0.00305 1.93437 A42 1.92829 0.00012 0.00000 0.00055 0.00055 1.92883 A43 1.93160 -0.00016 0.00000 -0.00094 -0.00094 1.93066 A44 1.90095 -0.00002 0.00000 -0.00015 -0.00015 1.90081 A45 2.09917 -0.00233 0.00000 -0.00273 -0.00282 2.09635 A46 2.09805 0.00352 0.00000 0.00978 0.00972 2.10778 A47 2.06677 -0.00072 0.00000 -0.00318 -0.00324 2.06353 A48 2.10820 0.00037 0.00000 0.00168 0.00168 2.10988 A49 2.07799 -0.00032 0.00000 -0.00113 -0.00114 2.07685 A50 2.09648 -0.00003 0.00000 -0.00032 -0.00033 2.09615 A51 2.09650 0.00027 0.00000 0.00108 0.00106 2.09756 A52 2.08738 0.00000 0.00000 0.00080 0.00079 2.08817 A53 2.09930 -0.00027 0.00000 -0.00185 -0.00185 2.09745 A54 2.08929 -0.00023 0.00000 -0.00145 -0.00146 2.08783 A55 2.09758 0.00015 0.00000 0.00119 0.00119 2.09877 A56 2.09627 0.00008 0.00000 0.00026 0.00027 2.09653 A57 2.10028 -0.00000 0.00000 -0.00052 -0.00051 2.09976 A58 2.09622 -0.00015 0.00000 -0.00118 -0.00119 2.09503 A59 2.08656 0.00015 0.00000 0.00166 0.00165 2.08821 A60 2.10447 0.00034 0.00000 0.00265 0.00265 2.10712 A61 2.08667 0.00037 0.00000 0.00076 0.00074 2.08741 A62 2.09115 -0.00070 0.00000 -0.00302 -0.00304 2.08811 A63 2.23485 -0.00817 0.00000 -0.00562 -0.00569 2.22916 A64 1.98642 0.00855 0.00000 0.01059 0.01053 1.99695 A65 2.05744 -0.00025 0.00000 -0.00330 -0.00333 2.05412 A66 2.10928 -0.00002 0.00000 0.00023 0.00025 2.10952 A67 2.08926 0.00019 0.00000 0.00092 0.00090 2.09017 A68 2.08453 -0.00018 0.00000 -0.00107 -0.00108 2.08345 A69 2.10446 0.00021 0.00000 0.00300 0.00300 2.10746 A70 2.08070 -0.00013 0.00000 -0.00215 -0.00215 2.07854 A71 2.09802 -0.00007 0.00000 -0.00084 -0.00085 2.09718 A72 2.08247 0.00017 0.00000 -0.00126 -0.00127 2.08120 A73 2.10040 -0.00010 0.00000 0.00107 0.00106 2.10146 A74 2.10026 -0.00007 0.00000 0.00025 0.00025 2.10051 A75 2.09333 0.00048 0.00000 -0.00077 -0.00077 2.09256 A76 2.10158 -0.00045 0.00000 -0.00166 -0.00167 2.09991 A77 2.08828 -0.00003 0.00000 0.00242 0.00241 2.09069 A78 2.11933 -0.00058 0.00000 0.00215 0.00215 2.12148 A79 2.07934 0.00060 0.00000 0.00054 0.00052 2.07986 A80 2.08451 -0.00002 0.00000 -0.00266 -0.00269 2.08182 D1 0.83312 0.00153 0.00000 0.02715 0.02701 0.86013 D2 -1.72218 -0.00277 0.00000 -0.02560 -0.02560 -1.74778 D3 2.61139 0.00278 0.00000 0.05552 0.05521 2.66660 D4 0.05609 -0.00151 0.00000 0.00277 0.00260 0.05869 D5 -1.16664 0.00398 0.00000 0.04323 0.04305 -1.12358 D6 2.56124 -0.00031 0.00000 -0.00952 -0.00955 2.55169 D7 -0.68192 -0.00236 0.00000 -0.09349 -0.09361 -0.77553 D8 2.51228 -0.00137 0.00000 -0.12250 -0.12294 2.38934 D9 -2.62126 -0.00221 0.00000 -0.10035 -0.10013 -2.72140 D10 0.57294 -0.00122 0.00000 -0.12936 -0.12947 0.44347 D11 1.76855 -0.00899 0.00000 -0.11849 -0.11851 1.65004 D12 -1.32043 -0.00800 0.00000 -0.14750 -0.14784 -1.46827 D13 1.03784 0.00064 0.00000 0.06465 0.06442 1.10226 D14 -1.99900 -0.00100 0.00000 0.04524 0.04498 -1.95402 D15 -0.93736 0.00133 0.00000 0.08746 0.08783 -0.84953 D16 2.30899 -0.00030 0.00000 0.06806 0.06839 2.37738 D17 -2.72643 0.00013 0.00000 0.05167 0.05158 -2.67485 D18 0.51992 -0.00150 0.00000 0.03226 0.03214 0.55205 D19 0.18960 -0.00004 0.00000 0.03161 0.03161 0.22121 D20 -2.47279 -0.00427 0.00000 -0.03684 -0.03678 -2.50957 D21 2.74866 0.00413 0.00000 0.08440 0.08426 2.83293 D22 0.08627 -0.00010 0.00000 0.01596 0.01587 0.10215 D23 -0.93589 -0.00132 0.00000 -0.03759 -0.03774 -0.97363 D24 -2.53728 -0.00385 0.00000 -0.07978 -0.07976 -2.61704 D25 0.94435 -0.00395 0.00000 -0.05689 -0.05693 0.88741 D26 1.71982 0.00293 0.00000 0.03078 0.03070 1.75051 D27 0.11842 0.00039 0.00000 -0.01141 -0.01132 0.10711 D28 -2.68314 0.00029 0.00000 0.01148 0.01151 -2.67163 D29 0.68254 0.00175 0.00000 -0.02022 -0.01927 0.66327 D30 -2.42029 0.00019 0.00000 0.02232 0.02029 -2.40000 D31 2.68708 0.00061 0.00000 -0.02561 -0.02442 2.66266 D32 -0.41576 -0.00095 0.00000 0.01693 0.01515 -0.40061 D33 -1.62790 0.00617 0.00000 -0.00052 0.00081 -1.62709 D34 1.55244 0.00461 0.00000 0.04203 0.04038 1.59282 D35 0.52463 -0.00251 0.00000 0.00678 0.00678 0.53142 D36 -2.82948 -0.00006 0.00000 0.02749 0.02754 -2.80195 D37 2.28350 -0.00341 0.00000 -0.02017 -0.02028 2.26321 D38 -1.07062 -0.00095 0.00000 0.00054 0.00047 -1.07015 D39 -2.28593 -0.00168 0.00000 0.03139 0.03142 -2.25450 D40 0.64314 0.00077 0.00000 0.05210 0.05218 0.69532 D41 0.03281 -0.00035 0.00000 0.06914 0.06891 0.10173 D42 3.08950 -0.00171 0.00000 0.11643 0.11645 -3.07724 D43 3.10026 0.00196 0.00000 -0.01800 -0.01921 3.08105 D44 -0.12624 0.00060 0.00000 0.02929 0.02832 -0.09792 D45 -1.82443 0.00270 0.00000 -0.06175 -0.06198 -1.88641 D46 1.32684 0.00083 0.00000 -0.07229 -0.07254 1.25430 D47 1.38610 0.00055 0.00000 0.01872 0.01898 1.40507 D48 -1.74582 -0.00132 0.00000 0.00819 0.00841 -1.73741 D49 0.45005 0.00001 0.00000 0.26260 0.26279 0.71284 D50 -2.65631 -0.00227 0.00000 0.19341 0.19365 -2.46266 D51 -2.61513 0.00139 0.00000 0.22046 0.22022 -2.39492 D52 0.56169 -0.00089 0.00000 0.15127 0.15108 0.71277 D53 -3.13882 0.00112 0.00000 0.03328 0.03331 -3.10550 D54 0.03640 -0.00108 0.00000 -0.03269 -0.03273 0.00368 D55 -3.14123 0.00009 0.00000 0.01078 0.01078 -3.13046 D56 -1.05339 -0.00000 0.00000 0.00977 0.00977 -1.04362 D57 1.05600 0.00000 0.00000 0.00971 0.00971 1.06572 D58 3.08304 0.00099 0.00000 0.00237 0.00234 3.08538 D59 -0.04896 -0.00088 0.00000 -0.00815 -0.00812 -0.05708 D60 3.13843 0.00006 0.00000 0.01366 0.01366 -3.13110 D61 -1.05964 0.00002 0.00000 0.01296 0.01296 -1.04668 D62 1.05018 0.00005 0.00000 0.01346 0.01346 1.06363 D63 2.96355 0.00225 0.00000 0.00681 0.00673 2.97028 D64 -0.14358 0.00162 0.00000 -0.00108 -0.00114 -0.14473 D65 0.03072 -0.00067 0.00000 -0.01509 -0.01507 0.01566 D66 -3.07641 -0.00130 0.00000 -0.02298 -0.02294 -3.09935 D67 -2.98061 -0.00142 0.00000 -0.01177 -0.01182 -2.99242 D68 0.20632 -0.00157 0.00000 -0.02169 -0.02174 0.18458 D69 -0.04765 0.00078 0.00000 0.00857 0.00857 -0.03908 D70 3.13928 0.00063 0.00000 -0.00135 -0.00135 3.13793 D71 -0.00400 0.00021 0.00000 0.01240 0.01240 0.00840 D72 -3.14115 0.00008 0.00000 0.00571 0.00572 -3.13543 D73 3.10276 0.00084 0.00000 0.02036 0.02035 3.12311 D74 -0.03439 0.00071 0.00000 0.01368 0.01367 -0.02072 D75 -0.00659 0.00014 0.00000 -0.00300 -0.00298 -0.00957 D76 -3.13747 -0.00006 0.00000 -0.00320 -0.00318 -3.14065 D77 3.13053 0.00028 0.00000 0.00374 0.00374 3.13427 D78 -0.00034 0.00008 0.00000 0.00354 0.00354 0.00319 D79 -0.01037 -0.00003 0.00000 -0.00342 -0.00342 -0.01379 D80 -3.13465 -0.00031 0.00000 -0.00057 -0.00059 -3.13524 D81 3.12051 0.00016 0.00000 -0.00322 -0.00321 3.11730 D82 -0.00377 -0.00012 0.00000 -0.00037 -0.00038 -0.00415 D83 0.03801 -0.00042 0.00000 0.00061 0.00060 0.03861 D84 3.13415 -0.00025 0.00000 0.01065 0.01062 -3.13841 D85 -3.12080 -0.00015 0.00000 -0.00225 -0.00225 -3.12305 D86 -0.02465 0.00003 0.00000 0.00779 0.00777 -0.01688 D87 -3.03409 -0.00171 0.00000 -0.02395 -0.02387 -3.05796 D88 0.12374 -0.00099 0.00000 -0.02948 -0.02941 0.09432 D89 -0.00094 0.00040 0.00000 -0.00315 -0.00317 -0.00410 D90 -3.12629 0.00112 0.00000 -0.00869 -0.00871 -3.13501 D91 3.04221 0.00043 0.00000 0.02158 0.02165 3.06386 D92 -0.09581 0.00047 0.00000 0.01159 0.01164 -0.08417 D93 -0.00609 -0.00043 0.00000 0.00455 0.00455 -0.00154 D94 3.13907 -0.00039 0.00000 -0.00544 -0.00546 3.13361 D95 0.00963 -0.00015 0.00000 -0.00143 -0.00141 0.00822 D96 -3.12984 0.00001 0.00000 -0.00668 -0.00667 -3.13651 D97 3.13503 -0.00086 0.00000 0.00411 0.00413 3.13917 D98 -0.00444 -0.00071 0.00000 -0.00114 -0.00112 -0.00556 D99 -0.01125 -0.00009 0.00000 0.00474 0.00474 -0.00651 D100 -3.14097 0.00002 0.00000 -0.00060 -0.00061 -3.14158 D101 3.12820 -0.00025 0.00000 0.01004 0.01005 3.13825 D102 -0.00152 -0.00014 0.00000 0.00469 0.00470 0.00318 D103 0.00426 0.00006 0.00000 -0.00337 -0.00338 0.00088 D104 -3.13435 0.00014 0.00000 0.00093 0.00093 -3.13342 D105 3.13399 -0.00006 0.00000 0.00198 0.00197 3.13596 D106 -0.00463 0.00003 0.00000 0.00628 0.00628 0.00165 D107 0.00445 0.00021 0.00000 -0.00131 -0.00130 0.00315 D108 -3.14072 0.00017 0.00000 0.00871 0.00873 -3.13199 D109 -3.14010 0.00012 0.00000 -0.00559 -0.00559 3.13750 D110 -0.00208 0.00009 0.00000 0.00443 0.00444 0.00235 Item Value Threshold Converged? Maximum Force 0.008989 0.000450 NO RMS Force 0.002039 0.000300 NO Maximum Displacement 0.720013 0.001800 NO RMS Displacement 0.198848 0.001200 NO Predicted change in Energy=-4.187069D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.127716 -0.082092 -0.211107 2 6 0 0.121448 -0.454574 1.148755 3 6 0 1.147127 -0.528521 2.117396 4 6 0 2.451194 -0.039928 2.105246 5 6 0 2.814728 -1.349735 -0.055069 6 6 0 1.814712 -1.340069 -0.808619 7 6 0 1.310423 -1.883374 -2.079725 8 8 0 0.694083 -1.288459 -2.936333 9 8 0 1.678117 -3.182971 -2.188680 10 6 0 1.282717 -3.817628 -3.416500 11 1 0 1.640374 -4.844667 -3.337821 12 1 0 0.195140 -3.795541 -3.528147 13 1 0 1.738195 -3.315898 -4.274379 14 6 0 4.126408 -1.838028 0.300231 15 8 0 5.173101 -1.460838 -0.194010 16 8 0 4.048899 -2.782962 1.268501 17 6 0 5.306993 -3.375786 1.630874 18 1 0 5.068251 -4.109982 2.400868 19 1 0 5.766571 -3.862686 0.766543 20 1 0 5.995353 -2.620178 2.019474 21 1 0 3.162453 -0.627277 2.687054 22 6 0 2.964530 1.308603 1.797909 23 6 0 2.177498 2.443051 2.071356 24 6 0 2.715253 3.725979 1.980303 25 6 0 4.047092 3.903183 1.604633 26 6 0 4.842411 2.786460 1.331231 27 6 0 4.315675 1.503199 1.448372 28 1 0 4.944125 0.643191 1.236178 29 1 0 5.882304 2.916486 1.043798 30 1 0 4.467693 4.902705 1.534140 31 1 0 2.090946 4.587314 2.201463 32 1 0 1.146151 2.305814 2.380349 33 1 0 1.000993 -1.371180 2.794098 34 1 0 -0.649599 -1.197735 1.353839 35 1 0 -0.685559 -0.584434 -0.733479 36 6 0 0.413504 1.179630 -0.971734 37 6 0 1.620642 1.881623 -1.041479 38 6 0 1.702170 3.101056 -1.716612 39 6 0 0.578466 3.652832 -2.329451 40 6 0 -0.636474 2.968039 -2.269307 41 6 0 -0.713585 1.749179 -1.601264 42 1 0 -1.662885 1.219933 -1.568300 43 1 0 -1.521942 3.378613 -2.747592 44 1 0 0.648275 4.602452 -2.853538 45 1 0 2.655851 3.619773 -1.756905 46 1 0 2.506131 1.473193 -0.576322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409967 0.000000 3 C 2.580780 1.412711 0.000000 4 C 3.281131 2.552357 1.392646 0.000000 5 C 2.975114 3.082899 2.859177 2.552393 0.000000 6 C 2.187575 2.735427 3.108994 3.253626 1.252183 7 C 2.852218 3.725348 4.413402 4.713134 2.578165 8 O 3.033637 4.208470 5.130588 5.483045 3.578068 9 O 3.991239 4.583214 5.086290 5.377189 3.033963 10 C 5.055967 5.787939 6.438992 6.791615 4.442608 11 H 5.894625 6.458284 6.973651 7.305472 4.936610 12 H 4.979659 5.748122 6.591802 7.136492 4.990639 13 H 5.437033 6.341249 6.998116 7.206939 4.777792 14 C 4.397081 4.321301 3.727333 3.049194 1.444013 15 O 5.230406 5.323043 4.735006 3.835927 2.365073 16 O 4.985943 4.567342 3.771394 3.282840 2.308497 17 C 6.408294 5.971248 5.064396 4.416850 3.627489 18 H 6.888774 6.276995 5.318123 4.847857 4.327697 19 H 6.858964 6.605205 5.854975 5.234246 3.962746 20 H 6.771008 6.320662 5.281091 4.384759 4.004265 21 H 4.231571 3.412316 2.096616 1.090581 2.856939 22 C 3.744022 3.407831 2.603854 1.475299 3.243876 23 C 3.973360 3.670799 3.145477 2.498248 4.394653 24 C 5.098924 4.989621 4.536362 3.777220 5.469506 25 C 5.877146 5.882904 5.320971 4.283180 5.645040 26 C 5.730249 5.729319 5.026159 3.782259 4.810554 27 C 4.775565 4.638339 3.822980 2.507791 3.557023 28 H 5.081188 4.946812 4.070215 2.727020 3.189578 29 H 6.609201 6.675516 5.953367 4.651835 5.368255 30 H 6.835897 6.909327 6.392539 5.368617 6.659646 31 H 5.610536 5.514322 5.202848 4.642241 6.392522 32 H 3.668098 3.191642 2.846506 2.698393 4.698771 33 H 3.384615 2.078682 1.090576 2.085625 3.377551 34 H 2.073146 1.090349 2.063756 3.394119 3.742952 35 H 1.089328 2.052055 3.389595 4.265450 3.646633 36 C 1.500723 2.693027 3.605372 3.886812 3.606083 37 C 2.602791 3.535891 4.001438 3.779425 3.583367 38 C 3.857186 4.832340 5.308627 5.003340 4.879348 39 C 4.317431 5.401626 6.130378 6.067135 5.932904 40 C 3.758121 4.896108 5.886453 6.141520 5.954562 41 C 2.448240 3.621659 4.741161 5.191816 4.943984 42 H 2.596824 3.656529 4.953546 5.657547 5.379784 43 H 4.596913 5.707502 6.786585 7.142988 6.957992 44 H 5.403551 6.470657 7.161419 7.027926 6.924844 45 H 4.741810 5.609489 5.873228 5.324614 5.255235 46 H 2.865162 3.518365 3.620756 3.079507 2.887188 6 7 8 9 10 6 C 0.000000 7 C 1.471461 0.000000 8 O 2.405336 1.211435 0.000000 9 O 2.306407 1.354999 2.261964 0.000000 10 C 3.636256 2.351398 2.640785 1.437592 0.000000 11 H 4.325444 3.234336 3.701793 2.020689 1.090375 12 H 4.006019 2.645405 2.623861 2.090128 1.093516 13 H 3.990144 2.655489 2.644058 2.090794 1.093230 14 C 2.611790 3.687277 4.749550 3.741347 5.081287 15 O 3.416300 4.319113 5.254679 4.377141 5.574405 16 O 3.374605 4.418046 5.582917 4.211024 5.538189 17 C 4.721366 5.654062 6.818743 5.272088 6.470395 18 H 5.344038 6.257377 7.455203 5.780685 6.946763 19 H 4.945900 5.645899 6.787346 5.090267 6.132277 20 H 5.207163 6.268563 7.378141 6.055066 7.293328 21 H 3.813687 5.265926 6.176770 5.701544 7.138985 22 C 3.889928 5.287801 5.857706 6.141823 7.503120 23 C 4.768424 6.058155 6.418850 7.074561 8.373368 24 C 5.852683 7.065565 7.307737 8.135702 9.385288 25 C 6.188619 7.385668 7.669172 8.379430 9.615845 26 C 5.547446 6.776201 7.212884 7.618178 8.878420 27 C 4.408287 5.740025 6.335213 6.491922 7.821574 28 H 4.231754 5.530148 6.261308 6.085719 7.412977 29 H 6.172115 7.327833 7.774358 8.082541 9.295093 30 H 7.176284 8.311392 8.517968 9.328412 10.521270 31 H 6.653628 7.797922 7.929242 8.934266 10.141883 32 H 4.889678 6.121155 6.433527 7.161408 8.433187 33 H 3.693599 4.910422 5.739240 5.345013 6.681018 34 H 3.281663 4.012624 4.496587 4.680691 5.775276 35 H 2.613042 2.735611 2.692885 3.802232 4.639639 36 C 2.887711 3.378476 3.166992 4.702392 5.630719 37 C 3.235921 3.917830 3.807677 5.193215 6.183557 38 C 4.534392 5.012969 4.666026 6.301779 7.136788 39 C 5.363795 5.589964 4.979763 6.925117 7.581914 40 C 5.167371 5.230923 4.509222 6.572576 7.144552 41 C 4.069893 4.185807 3.604329 5.512840 6.186247 42 H 4.384565 4.328121 3.703896 5.561720 6.121228 43 H 6.095805 6.013056 5.169909 7.321690 7.752383 44 H 6.391856 6.565299 5.891671 7.881333 8.462694 45 H 5.119258 5.674418 5.415748 6.886198 7.743041 46 H 2.906280 3.867360 4.059543 4.996515 6.128306 11 12 13 14 15 11 H 0.000000 12 H 1.795993 0.000000 13 H 1.795507 1.779871 0.000000 14 C 5.334385 5.826080 5.367935 0.000000 15 O 5.814981 6.430195 5.647056 1.217420 0.000000 16 O 5.591943 6.235753 6.028839 1.355159 2.269533 17 C 6.347412 7.274802 6.900140 2.351402 2.648614 18 H 6.724779 7.681101 7.501918 3.234427 3.709764 19 H 5.902168 7.034893 6.475932 2.647041 2.654005 20 H 7.253606 8.111723 7.630204 2.657163 2.630528 21 H 7.510141 7.581000 7.597285 2.844653 3.610825 22 C 8.123537 7.879638 7.730627 3.673457 4.063906 23 C 9.091674 8.614186 8.580608 5.026208 5.417183 24 C 10.143657 9.657497 9.469092 5.980984 6.137729 25 C 10.331749 10.022640 9.592128 5.888061 5.768512 26 C 9.501957 9.409220 8.848604 4.791817 4.524959 27 C 8.388104 8.355908 7.913089 3.538057 3.495442 28 H 7.871012 8.059404 7.504573 2.775087 2.554370 29 H 9.870565 9.914526 9.181462 5.122642 4.603922 30 H 11.257930 10.933478 10.427583 6.861230 6.631650 31 H 10.947554 10.329316 10.223586 7.003056 7.198480 32 H 9.169029 8.546419 8.731527 5.511828 6.085336 33 H 7.076323 6.818922 7.368091 4.025610 5.132573 34 H 6.368341 5.594280 6.470318 4.932576 6.030662 35 H 5.508371 4.347069 5.086595 5.078885 5.948362 36 C 6.587544 5.597790 5.733414 4.950738 5.498244 37 C 7.107500 6.359698 6.122065 4.681330 4.950779 38 C 8.109664 7.288062 6.908022 5.859960 5.930982 39 C 8.622758 7.553944 7.327409 7.046465 7.198639 40 C 8.207566 6.929811 7.010509 7.237807 7.594272 41 C 7.213568 5.939914 6.229910 6.317379 6.851106 42 H 7.128962 5.696335 6.282035 6.808704 7.470336 43 H 8.830116 7.417960 7.601056 8.270818 8.646657 44 H 9.511406 8.437222 8.118311 7.970159 8.019390 45 H 8.670481 8.011197 7.435274 6.015143 5.881480 46 H 6.949156 6.466336 6.099241 3.789172 3.983394 16 17 18 19 20 16 O 0.000000 17 C 1.437204 0.000000 18 H 2.020474 1.090381 0.000000 19 H 2.090015 1.093322 1.794387 0.000000 20 H 2.092640 1.093523 1.795688 1.779327 0.000000 21 H 2.728564 3.642646 3.980353 4.575770 3.527413 22 C 4.265799 5.240089 5.843823 5.971381 4.966921 23 C 5.608737 6.621679 7.169887 7.371995 6.341530 24 C 6.682184 7.567977 8.192421 8.268712 7.143829 25 C 6.694590 7.387248 8.117116 7.997983 6.820708 26 C 5.626016 6.186994 6.982552 6.736772 5.570878 27 C 4.298221 4.982019 5.742945 5.600243 4.488844 28 H 3.541328 4.054582 4.895362 4.604336 3.516847 29 H 5.991291 6.345733 7.202470 6.785827 5.623110 30 H 7.701651 8.321490 9.074161 8.894289 7.691753 31 H 7.682771 8.606944 9.194947 9.325863 8.199113 32 H 5.963036 7.082012 7.519689 7.874201 6.921733 33 H 3.689215 4.890109 4.919172 5.747114 5.206119 34 H 4.959447 6.348357 6.501635 6.972382 6.828016 35 H 5.590756 7.020861 7.440427 7.391007 7.507170 36 C 5.825538 7.174372 7.811601 7.556579 7.385317 37 C 5.743762 6.954927 7.722376 7.311277 6.983820 38 C 7.002835 8.133258 8.960089 8.436772 8.069837 39 C 8.149149 9.351183 10.138805 9.642854 9.359833 40 C 8.218444 9.527871 10.220215 9.842468 9.674861 41 C 7.173362 8.541625 9.152949 8.893367 8.786973 42 H 7.529615 8.940613 9.458884 9.299534 9.288014 43 H 9.226499 10.555910 11.225700 10.858545 10.734065 44 H 9.115908 10.269658 11.092856 10.533779 10.222713 45 H 7.217250 8.212397 9.102520 8.487142 8.021864 46 H 4.888595 6.019065 6.826417 6.395730 5.972312 21 22 23 24 25 21 H 0.000000 22 C 2.139482 0.000000 23 C 3.282702 1.407539 0.000000 24 C 4.432868 2.437029 1.394049 0.000000 25 C 4.741233 2.818003 2.417685 1.395108 0.000000 26 C 4.039073 2.434807 2.787019 2.414289 1.397981 27 C 2.720879 1.409126 2.417278 2.790170 2.420016 28 H 2.625545 2.162663 3.404592 3.876232 3.401173 29 H 4.759846 3.415753 3.873706 3.400372 2.157802 30 H 5.797720 3.904694 3.403453 2.157497 1.086700 31 H 5.345641 3.417008 2.149949 1.086540 2.156560 32 H 3.572473 2.154105 1.085352 2.153831 3.401292 33 H 2.288397 3.468301 4.056462 5.438932 6.205841 34 H 4.078556 4.420505 4.665044 5.996469 6.938384 35 H 5.148696 4.828527 5.022933 6.124523 6.928453 36 C 4.920199 3.767664 3.737419 4.527302 5.220955 37 C 4.751180 3.193198 3.211702 3.705534 4.120228 38 C 5.951904 4.142257 3.873965 3.883818 4.144000 39 C 7.082488 5.312609 4.836070 4.810944 5.250815 40 C 7.205806 5.680071 5.199558 5.465137 6.149609 41 C 6.249871 5.027626 4.725247 5.337817 6.130380 42 H 6.693587 5.722954 5.430622 6.167734 7.061953 43 H 8.217426 6.713789 6.146820 6.358260 7.087396 44 H 8.023048 6.152271 5.590716 5.329785 5.649444 45 H 6.167889 4.251294 4.033495 3.739188 3.649084 46 H 3.936033 2.423674 2.838807 3.413958 3.610537 26 27 28 29 30 26 C 0.000000 27 C 1.392096 0.000000 28 H 2.147785 1.086089 0.000000 29 H 1.086693 2.148344 2.466791 0.000000 30 H 2.158721 3.403983 4.296420 2.487292 0.000000 31 H 3.401608 3.876638 4.962712 4.301889 2.488718 32 H 3.872210 3.399802 4.300936 4.958874 4.300297 33 H 5.846576 4.589134 4.693943 6.728657 7.277853 34 H 6.785020 5.653134 5.890043 7.725846 7.964581 35 H 6.795911 5.842176 6.089331 7.651926 7.861730 36 C 5.244117 4.603102 5.068448 6.081678 6.047904 37 C 4.102229 3.688599 4.215089 4.856036 4.885330 38 C 4.387417 4.404619 5.026961 5.012728 4.632650 39 C 5.686161 5.732329 6.389885 6.328642 5.622776 40 C 6.558584 6.363228 6.988306 7.312577 6.652943 41 C 6.367462 5.886786 6.425261 7.201716 6.827967 42 H 7.292474 6.702517 7.200717 8.162795 7.795636 43 H 7.582377 7.429742 8.072359 8.331330 7.518764 44 H 6.196845 6.446830 7.131328 6.739938 5.824931 45 H 3.874538 4.184340 4.801540 4.329960 3.969844 46 H 3.289625 2.715646 3.149266 4.013281 4.479211 31 32 33 34 35 31 H 0.000000 32 H 2.475860 0.000000 33 H 6.086285 3.703046 0.000000 34 H 6.457232 4.068574 2.197471 0.000000 35 H 6.562761 4.626512 3.988387 2.175852 0.000000 36 C 4.949273 3.611304 4.586204 3.491467 2.092039 37 C 4.249544 3.480515 5.067183 4.513756 3.390407 38 C 4.208494 4.210303 6.390544 5.782568 4.500070 39 C 4.867241 4.931423 7.188184 6.213113 4.700990 40 C 5.481665 5.023503 6.866454 5.520963 3.870561 41 C 5.511909 4.429639 5.656468 4.173852 2.489897 42 H 6.296159 4.966049 5.730675 3.925655 2.215362 43 H 6.245563 5.879234 7.722439 6.206907 4.523486 44 H 5.256858 5.737246 8.228273 7.282078 5.759995 45 H 4.113870 4.595928 6.954121 6.618997 5.466971 46 H 4.193592 3.359272 4.660004 4.562676 3.800712 36 37 38 39 40 36 C 0.000000 37 C 1.398156 0.000000 38 C 2.430510 1.396233 0.000000 39 C 2.826188 2.425322 1.393823 0.000000 40 C 2.446335 2.789701 2.406745 1.395935 0.000000 41 C 1.411037 2.404063 2.770695 2.413202 1.392065 42 H 2.160766 3.390712 3.858007 3.394408 2.144950 43 H 3.425661 3.876549 3.396301 2.159109 1.086914 44 H 3.913056 3.410566 2.158121 1.086884 2.159446 45 H 3.405718 2.145847 1.086369 2.155094 3.395101 46 H 2.149795 1.080406 2.143957 3.397084 3.869978 41 42 43 44 45 41 C 0.000000 42 H 1.087364 0.000000 43 H 2.150015 2.463838 0.000000 44 H 3.400590 4.293569 2.493762 0.000000 45 H 3.857000 4.944319 4.300415 2.489703 0.000000 46 H 3.390170 4.292885 4.956855 4.292971 2.454384 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.035675 1.516247 1.427841 2 6 0 -0.083483 0.558386 2.455611 3 6 0 -0.115038 -0.853861 2.437939 4 6 0 0.190536 -1.761228 1.426617 5 6 0 -1.520526 -0.555596 -0.034010 6 6 0 -1.516501 0.685914 0.129078 7 6 0 -2.208560 1.916214 -0.286389 8 8 0 -1.701833 2.974961 -0.586154 9 8 0 -3.543157 1.686227 -0.330869 10 6 0 -4.330662 2.805416 -0.771239 11 1 0 -5.364558 2.460607 -0.738325 12 1 0 -4.188334 3.661524 -0.105958 13 1 0 -4.053768 3.095831 -1.788166 14 6 0 -2.102959 -1.757619 -0.582724 15 8 0 -1.958986 -2.147962 -1.726846 16 8 0 -2.841282 -2.410073 0.347673 17 6 0 -3.517463 -3.582214 -0.136493 18 1 0 -4.064860 -3.973897 0.721337 19 1 0 -4.206478 -3.323145 -0.944883 20 1 0 -2.800071 -4.320538 -0.505303 21 1 0 -0.370267 -2.695606 1.469107 22 6 0 1.384344 -1.868554 0.566494 23 6 0 2.641575 -1.459236 1.049189 24 6 0 3.806937 -1.737286 0.336452 25 6 0 3.740172 -2.420935 -0.877835 26 6 0 2.499163 -2.835617 -1.370062 27 6 0 1.336718 -2.583677 -0.646751 28 1 0 0.378636 -2.913292 -1.037932 29 1 0 2.439959 -3.373796 -2.312271 30 1 0 4.647967 -2.639046 -1.433941 31 1 0 4.767382 -1.416852 0.730707 32 1 0 2.696498 -0.942465 2.002036 33 1 0 -0.796900 -1.250181 3.191167 34 1 0 -0.671807 0.941507 3.289850 35 1 0 -0.442472 2.445738 1.734528 36 6 0 1.093161 1.885325 0.429004 37 6 0 1.609107 1.094581 -0.602192 38 6 0 2.667082 1.548530 -1.392183 39 6 0 3.241020 2.798210 -1.164947 40 6 0 2.741141 3.601809 -0.138796 41 6 0 1.681885 3.149675 0.643123 42 1 0 1.294468 3.787567 1.433921 43 1 0 3.170604 4.582507 0.048757 44 1 0 4.064386 3.146036 -1.783333 45 1 0 3.042351 0.912277 -2.188772 46 1 0 1.179383 0.123111 -0.799323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2332621 0.1994846 0.1312165 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2281.3781915175 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.23D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.997859 0.005644 0.007736 -0.064694 Ang= 7.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.11266814 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.001395518 0.001344965 -0.005959623 2 6 0.007300050 -0.005442774 0.003057314 3 6 0.001245321 -0.000454967 -0.006857621 4 6 0.000773659 0.000886266 -0.003943583 5 6 -0.001859207 -0.001346668 0.000688594 6 6 -0.004439908 0.002041208 0.000588486 7 6 0.005816829 -0.000924875 -0.000699879 8 8 -0.002440135 0.001040191 0.001727794 9 8 -0.000884053 -0.000607764 0.000154909 10 6 -0.000161966 -0.000255629 0.000032900 11 1 -0.000011630 -0.000055969 -0.000014508 12 1 0.000052775 -0.000068494 -0.000152086 13 1 0.000020496 0.000068069 0.000082070 14 6 -0.001002570 0.001160062 -0.002353982 15 8 0.001147790 0.001171721 0.000988267 16 8 0.000687159 -0.001104054 0.000535481 17 6 -0.000011358 -0.000394277 0.000062354 18 1 0.000057327 -0.000031961 0.000081212 19 1 0.000075438 0.000058426 0.000093570 20 1 -0.000029944 0.000009735 0.000018348 21 1 -0.001637298 -0.000882677 -0.000087484 22 6 -0.001293307 0.000093957 0.007154594 23 6 -0.001293558 -0.000873458 -0.001618213 24 6 -0.000326898 -0.000035771 -0.001003041 25 6 -0.000468969 0.000451755 -0.000062065 26 6 0.000246484 -0.000671699 0.000344076 27 6 0.000230580 -0.000500318 -0.000515726 28 1 0.000172484 0.000414790 0.000024976 29 1 -0.000062849 -0.000210062 -0.000199820 30 1 -0.000076355 0.000040680 -0.000017974 31 1 -0.000047767 -0.000050987 0.000110476 32 1 -0.000263848 0.000055957 -0.000007479 33 1 -0.000754509 0.002520795 0.002619300 34 1 -0.001860647 0.002388779 0.000504789 35 1 -0.000751374 -0.000865391 0.000830445 36 6 -0.003842471 0.004482082 0.009213349 37 6 0.001779749 -0.000290327 -0.000455765 38 6 0.000460258 -0.000201437 -0.000338878 39 6 0.000405610 0.000110804 0.000143605 40 6 0.000082664 -0.000683034 0.000238814 41 6 0.000943941 -0.001781580 -0.002783701 42 1 0.000049321 0.000206816 0.000191296 43 1 -0.000115922 -0.000122968 0.000198041 44 1 0.000091537 -0.000053198 -0.000038575 45 1 0.000185154 -0.000108622 -0.000031343 46 1 0.000416398 -0.000528093 -0.002543714 ------------------------------------------------------------------- Cartesian Forces: Max 0.009213349 RMS 0.001941986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006269455 RMS 0.001103514 Search for a saddle point. Step number 15 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03100 -0.00091 0.00475 0.01078 0.01168 Eigenvalues --- 0.01183 0.01206 0.01488 0.01607 0.01671 Eigenvalues --- 0.01759 0.01916 0.01941 0.01981 0.02066 Eigenvalues --- 0.02082 0.02114 0.02121 0.02132 0.02134 Eigenvalues --- 0.02141 0.02149 0.02150 0.02152 0.02154 Eigenvalues --- 0.02157 0.02160 0.02165 0.02213 0.02298 Eigenvalues --- 0.02323 0.02362 0.02402 0.04610 0.04794 Eigenvalues --- 0.05203 0.05400 0.05794 0.06475 0.07617 Eigenvalues --- 0.07731 0.08946 0.09330 0.10163 0.10172 Eigenvalues --- 0.10637 0.10643 0.14435 0.15377 0.15645 Eigenvalues --- 0.15972 0.15995 0.15995 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16022 0.16029 Eigenvalues --- 0.16039 0.16981 0.19850 0.21999 0.22000 Eigenvalues --- 0.22004 0.22019 0.22976 0.23209 0.23456 Eigenvalues --- 0.24084 0.24883 0.24933 0.24972 0.25000 Eigenvalues --- 0.25004 0.25018 0.25046 0.26011 0.30211 Eigenvalues --- 0.31456 0.32223 0.33180 0.34336 0.34423 Eigenvalues --- 0.34443 0.34447 0.34453 0.34455 0.34754 Eigenvalues --- 0.34757 0.34777 0.34778 0.34866 0.34958 Eigenvalues --- 0.35092 0.35149 0.35152 0.35175 0.35181 Eigenvalues --- 0.35182 0.35188 0.35216 0.35408 0.35511 Eigenvalues --- 0.37352 0.39798 0.40040 0.41411 0.41594 Eigenvalues --- 0.41836 0.42054 0.43304 0.45302 0.45313 Eigenvalues --- 0.45876 0.46328 0.46400 0.46461 0.46619 Eigenvalues --- 0.46832 0.54142 0.55147 0.55390 0.64302 Eigenvalues --- 0.96756 0.97836 Eigenvectors required to have negative eigenvalues: R9 R2 D25 D5 D39 1 -0.63271 -0.52170 0.18440 -0.17018 0.16402 D28 D6 D40 D17 A21 1 0.16061 -0.15257 0.13893 -0.12084 -0.11095 RFO step: Lambda0=7.762325692D-07 Lambda=-6.75939176D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.25579965 RMS(Int)= 0.01889000 Iteration 2 RMS(Cart)= 0.05666759 RMS(Int)= 0.00143992 Iteration 3 RMS(Cart)= 0.00239891 RMS(Int)= 0.00078464 Iteration 4 RMS(Cart)= 0.00000515 RMS(Int)= 0.00078464 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078464 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66445 -0.00007 0.00000 0.00899 0.00905 2.67350 R2 4.13392 -0.00245 0.00000 -0.16203 -0.16212 3.97180 R3 2.05853 0.00056 0.00000 0.00469 0.00469 2.06322 R4 2.83596 -0.00097 0.00000 0.01604 0.01604 2.85200 R5 2.66964 -0.00627 0.00000 -0.01454 -0.01400 2.65563 R6 2.06046 -0.00022 0.00000 -0.00162 -0.00162 2.05884 R7 2.63172 -0.00516 0.00000 -0.02103 -0.02027 2.61144 R8 2.06089 -0.00022 0.00000 -0.00115 -0.00115 2.05974 R9 4.82332 -0.00004 0.00000 -0.05178 -0.05213 4.77120 R10 2.06090 -0.00064 0.00000 -0.00289 -0.00289 2.05801 R11 2.78791 -0.00316 0.00000 -0.00851 -0.00851 2.77940 R12 2.36628 0.00024 0.00000 0.00044 -0.00020 2.36608 R13 2.72879 0.00040 0.00000 -0.00145 -0.00145 2.72734 R14 2.78066 -0.00150 0.00000 -0.00993 -0.00993 2.77073 R15 2.28928 0.00053 0.00000 -0.00062 -0.00062 2.28866 R16 2.56058 0.00061 0.00000 0.00075 0.00075 2.56132 R17 2.71666 0.00021 0.00000 0.00116 0.00116 2.71781 R18 2.06051 0.00005 0.00000 0.00027 0.00027 2.06078 R19 2.06644 -0.00004 0.00000 -0.00022 -0.00022 2.06622 R20 2.06591 -0.00002 0.00000 0.00006 0.00006 2.06597 R21 2.30059 0.00095 0.00000 0.00211 0.00211 2.30270 R22 2.56088 0.00154 0.00000 0.00552 0.00552 2.56640 R23 2.71592 0.00029 0.00000 0.00138 0.00138 2.71730 R24 2.06052 0.00007 0.00000 0.00042 0.00042 2.06094 R25 2.06608 -0.00007 0.00000 -0.00035 -0.00035 2.06572 R26 2.06646 -0.00001 0.00000 0.00001 0.00001 2.06647 R27 2.65986 -0.00030 0.00000 -0.00216 -0.00209 2.65778 R28 2.66286 0.00004 0.00000 -0.00101 -0.00094 2.66192 R29 2.63437 -0.00029 0.00000 -0.00156 -0.00156 2.63281 R30 2.05102 0.00024 0.00000 -0.00060 -0.00060 2.05042 R31 2.63637 0.00004 0.00000 -0.00014 -0.00021 2.63616 R32 2.05326 0.00001 0.00000 -0.00018 -0.00018 2.05308 R33 2.64180 0.00085 0.00000 0.00178 0.00170 2.64351 R34 2.05357 0.00001 0.00000 0.00011 0.00011 2.05368 R35 2.63068 -0.00037 0.00000 0.00014 0.00014 2.63082 R36 2.05355 -0.00003 0.00000 0.00006 0.00006 2.05361 R37 2.05241 -0.00023 0.00000 -0.00213 -0.00213 2.05028 R38 2.64213 0.00182 0.00000 0.00230 0.00273 2.64486 R39 2.66647 -0.00096 0.00000 -0.00151 -0.00119 2.66528 R40 2.63850 -0.00051 0.00000 0.00043 0.00053 2.63903 R41 2.04167 -0.00055 0.00000 -0.00621 -0.00621 2.03546 R42 2.63394 -0.00023 0.00000 -0.00280 -0.00314 2.63081 R43 2.05294 0.00011 0.00000 -0.00014 -0.00014 2.05280 R44 2.63794 0.00069 0.00000 -0.00051 -0.00093 2.63700 R45 2.05391 -0.00002 0.00000 -0.00002 -0.00002 2.05389 R46 2.63062 -0.00043 0.00000 -0.00042 -0.00050 2.63012 R47 2.05397 -0.00004 0.00000 -0.00024 -0.00024 2.05373 R48 2.05482 -0.00014 0.00000 -0.00071 -0.00071 2.05411 A1 1.68599 0.00003 0.00000 -0.02085 -0.02168 1.66432 A2 1.91490 -0.00106 0.00000 -0.02440 -0.02377 1.89113 A3 2.36283 0.00010 0.00000 0.02475 0.02468 2.38750 A4 1.75135 0.00102 0.00000 0.06324 0.06355 1.81490 A5 1.77030 -0.00114 0.00000 -0.00276 -0.00189 1.76840 A6 1.86172 0.00118 0.00000 -0.01510 -0.01552 1.84620 A7 2.30756 0.00082 0.00000 0.00267 0.00118 2.30874 A8 1.94401 -0.00082 0.00000 0.00775 0.00687 1.95088 A9 1.92706 0.00094 0.00000 0.02428 0.02358 1.95065 A10 2.28566 -0.00012 0.00000 0.00058 -0.00085 2.28480 A11 1.94831 0.00073 0.00000 0.02302 0.02021 1.96852 A12 1.98446 0.00021 0.00000 0.01833 0.01572 2.00018 A13 1.53150 0.00031 0.00000 -0.02419 -0.02402 1.50748 A14 2.00105 0.00026 0.00000 -0.00478 -0.00531 1.99573 A15 2.27619 -0.00339 0.00000 -0.03104 -0.03071 2.24548 A16 1.65316 0.00025 0.00000 0.05729 0.05715 1.71031 A17 1.81645 0.00107 0.00000 0.03453 0.03373 1.85019 A18 1.95681 0.00255 0.00000 0.01508 0.01290 1.96970 A19 1.97321 -0.00085 0.00000 0.00623 0.00270 1.97591 A20 1.66559 -0.00049 0.00000 -0.05513 -0.05367 1.61192 A21 2.63853 0.00140 0.00000 0.04178 0.04204 2.68058 A22 2.04422 -0.00115 0.00000 0.00284 -0.00036 2.04386 A23 1.75583 0.00061 0.00000 -0.01045 -0.00888 1.74695 A24 2.48274 0.00051 0.00000 0.00735 0.00895 2.49169 A25 2.21913 -0.00277 0.00000 -0.02131 -0.02162 2.19752 A26 1.90773 0.00166 0.00000 0.00978 0.00948 1.91721 A27 2.15580 0.00119 0.00000 0.01291 0.01260 2.16840 A28 2.00145 0.00055 0.00000 0.00111 0.00111 2.00256 A29 1.83795 0.00004 0.00000 0.00125 0.00124 1.83919 A30 1.93033 0.00029 0.00000 0.00186 0.00186 1.93218 A31 1.93158 -0.00023 0.00000 -0.00065 -0.00065 1.93094 A32 1.93117 -0.00007 0.00000 -0.00051 -0.00051 1.93066 A33 1.93077 0.00003 0.00000 -0.00060 -0.00060 1.93017 A34 1.90179 -0.00005 0.00000 -0.00126 -0.00126 1.90053 A35 2.18501 0.00015 0.00000 0.00684 0.00663 2.19164 A36 1.93868 0.00066 0.00000 0.00275 0.00254 1.94122 A37 2.15950 -0.00081 0.00000 -0.00963 -0.00983 2.14967 A38 2.00172 0.00083 0.00000 0.00431 0.00431 2.00602 A39 1.83810 0.00010 0.00000 0.00110 0.00110 1.83919 A40 1.93086 0.00016 0.00000 0.00208 0.00208 1.93294 A41 1.93437 -0.00011 0.00000 -0.00057 -0.00057 1.93381 A42 1.92883 -0.00001 0.00000 0.00015 0.00015 1.92898 A43 1.93066 -0.00007 0.00000 -0.00148 -0.00148 1.92918 A44 1.90081 -0.00006 0.00000 -0.00120 -0.00120 1.89960 A45 2.09635 -0.00177 0.00000 -0.00906 -0.00977 2.08658 A46 2.10778 0.00119 0.00000 0.01463 0.01403 2.12180 A47 2.06353 0.00081 0.00000 0.00446 0.00415 2.06768 A48 2.10988 -0.00021 0.00000 -0.00136 -0.00122 2.10866 A49 2.07685 0.00019 0.00000 0.00097 0.00087 2.07772 A50 2.09615 0.00003 0.00000 0.00069 0.00058 2.09673 A51 2.09756 -0.00012 0.00000 -0.00023 -0.00021 2.09735 A52 2.08817 -0.00003 0.00000 -0.00016 -0.00017 2.08801 A53 2.09745 0.00015 0.00000 0.00039 0.00038 2.09783 A54 2.08783 0.00007 0.00000 0.00038 0.00032 2.08815 A55 2.09877 -0.00011 0.00000 -0.00064 -0.00062 2.09816 A56 2.09653 0.00005 0.00000 0.00030 0.00033 2.09686 A57 2.09976 0.00006 0.00000 0.00044 0.00043 2.10020 A58 2.09503 0.00019 0.00000 0.00151 0.00148 2.09652 A59 2.08821 -0.00025 0.00000 -0.00174 -0.00177 2.08644 A60 2.10712 -0.00061 0.00000 -0.00332 -0.00317 2.10395 A61 2.08741 0.00070 0.00000 0.00684 0.00676 2.09418 A62 2.08811 -0.00010 0.00000 -0.00358 -0.00366 2.08445 A63 2.22916 -0.00057 0.00000 0.02795 0.02396 2.25313 A64 1.99695 0.00068 0.00000 -0.01100 -0.01474 1.98221 A65 2.05412 0.00005 0.00000 -0.00617 -0.00821 2.04590 A66 2.10952 0.00017 0.00000 0.00315 0.00348 2.11300 A67 2.09017 0.00051 0.00000 0.00421 0.00316 2.09332 A68 2.08345 -0.00069 0.00000 -0.00796 -0.00905 2.07440 A69 2.10746 -0.00044 0.00000 0.00057 0.00070 2.10816 A70 2.07854 0.00007 0.00000 -0.00117 -0.00126 2.07728 A71 2.09718 0.00037 0.00000 0.00063 0.00053 2.09771 A72 2.08120 0.00009 0.00000 -0.00202 -0.00251 2.07869 A73 2.10146 -0.00012 0.00000 0.00010 0.00020 2.10166 A74 2.10051 0.00003 0.00000 0.00177 0.00187 2.10238 A75 2.09256 0.00047 0.00000 0.00047 0.00030 2.09286 A76 2.09991 -0.00001 0.00000 0.00055 0.00060 2.10051 A77 2.09069 -0.00046 0.00000 -0.00110 -0.00106 2.08963 A78 2.12148 -0.00034 0.00000 0.00389 0.00435 2.12583 A79 2.07986 0.00020 0.00000 0.00008 -0.00031 2.07955 A80 2.08182 0.00014 0.00000 -0.00382 -0.00423 2.07759 D1 0.86013 0.00081 0.00000 -0.00164 -0.00216 0.85797 D2 -1.74778 -0.00159 0.00000 -0.09160 -0.09165 -1.83943 D3 2.66660 0.00170 0.00000 0.05351 0.05314 2.71974 D4 0.05869 -0.00070 0.00000 -0.03644 -0.03636 0.02233 D5 -1.12358 0.00246 0.00000 0.01259 0.01244 -1.11115 D6 2.55169 0.00006 0.00000 -0.07737 -0.07706 2.47463 D7 -0.77553 -0.00073 0.00000 -0.11357 -0.11344 -0.88897 D8 2.38934 0.00003 0.00000 -0.10601 -0.10595 2.28339 D9 -2.72140 0.00016 0.00000 -0.09568 -0.09518 -2.81657 D10 0.44347 0.00091 0.00000 -0.08812 -0.08769 0.35578 D11 1.65004 -0.00107 0.00000 -0.09669 -0.09655 1.55350 D12 -1.46827 -0.00031 0.00000 -0.08913 -0.08906 -1.55734 D13 1.10226 0.00174 0.00000 0.31934 0.31928 1.42154 D14 -1.95402 -0.00062 0.00000 0.16496 0.16421 -1.78980 D15 -0.84953 0.00296 0.00000 0.33954 0.34028 -0.50925 D16 2.37738 0.00061 0.00000 0.18515 0.18521 2.56259 D17 -2.67485 0.00193 0.00000 0.27641 0.27675 -2.39810 D18 0.55205 -0.00042 0.00000 0.12202 0.12168 0.67374 D19 0.22121 0.00111 0.00000 0.06516 0.06539 0.28660 D20 -2.50957 -0.00147 0.00000 -0.06740 -0.06717 -2.57675 D21 2.83293 0.00310 0.00000 0.15081 0.15112 2.98405 D22 0.10215 0.00052 0.00000 0.01826 0.01856 0.12070 D23 -0.97363 -0.00094 0.00000 -0.01294 -0.01223 -0.98586 D24 -2.61704 -0.00135 0.00000 -0.06494 -0.06419 -2.68123 D25 0.88741 0.00004 0.00000 0.00517 0.00551 0.89293 D26 1.75051 0.00177 0.00000 0.12250 0.12298 1.87349 D27 0.10711 0.00136 0.00000 0.07050 0.07101 0.17812 D28 -2.67163 0.00275 0.00000 0.14062 0.14071 -2.53091 D29 0.66327 -0.00072 0.00000 -0.09229 -0.08982 0.57345 D30 -2.40000 -0.00123 0.00000 -0.04800 -0.04931 -2.44931 D31 2.66266 -0.00044 0.00000 -0.09916 -0.09789 2.56477 D32 -0.40061 -0.00095 0.00000 -0.05488 -0.05737 -0.45798 D33 -1.62709 0.00254 0.00000 -0.05842 -0.05563 -1.68272 D34 1.59282 0.00204 0.00000 -0.01414 -0.01511 1.57771 D35 0.53142 -0.00245 0.00000 -0.10064 -0.10026 0.43116 D36 -2.80195 -0.00095 0.00000 -0.03882 -0.03844 -2.84038 D37 2.26321 -0.00238 0.00000 -0.11479 -0.11554 2.14767 D38 -1.07015 -0.00088 0.00000 -0.05297 -0.05372 -1.12387 D39 -2.25450 -0.00074 0.00000 -0.02895 -0.02858 -2.28309 D40 0.69532 0.00076 0.00000 0.03287 0.03324 0.72855 D41 0.10173 0.00164 0.00000 0.14136 0.14249 0.24422 D42 -3.07724 0.00040 0.00000 0.12879 0.12981 -2.94743 D43 3.08105 0.00227 0.00000 0.03570 0.03524 3.11628 D44 -0.09792 0.00104 0.00000 0.02313 0.02255 -0.07537 D45 -1.88641 0.00164 0.00000 0.00927 0.00870 -1.87771 D46 1.25430 0.00094 0.00000 -0.02790 -0.02861 1.22569 D47 1.40507 0.00111 0.00000 0.10555 0.10626 1.51133 D48 -1.73741 0.00040 0.00000 0.06838 0.06896 -1.66845 D49 0.71284 -0.00235 0.00000 0.23617 0.23627 0.94911 D50 -2.46266 0.00022 0.00000 0.28153 0.28127 -2.18139 D51 -2.39492 -0.00121 0.00000 0.24743 0.24769 -2.14723 D52 0.71277 0.00136 0.00000 0.29279 0.29269 1.00546 D53 -3.10550 -0.00114 0.00000 -0.01840 -0.01876 -3.12426 D54 0.00368 0.00122 0.00000 0.02416 0.02452 0.02820 D55 -3.13046 -0.00004 0.00000 0.01353 0.01352 -3.11693 D56 -1.04362 0.00005 0.00000 0.01463 0.01463 -1.02899 D57 1.06572 0.00002 0.00000 0.01385 0.01385 1.07956 D58 3.08538 0.00041 0.00000 0.02114 0.02100 3.10639 D59 -0.05708 -0.00028 0.00000 -0.01537 -0.01523 -0.07231 D60 -3.13110 -0.00004 0.00000 0.01977 0.01977 -3.11133 D61 -1.04668 0.00009 0.00000 0.02169 0.02169 -1.02499 D62 1.06363 0.00004 0.00000 0.02119 0.02119 1.08482 D63 2.97028 0.00147 0.00000 0.05002 0.04965 3.01992 D64 -0.14473 0.00102 0.00000 0.03680 0.03649 -0.10824 D65 0.01566 -0.00004 0.00000 -0.01141 -0.01140 0.00426 D66 -3.09935 -0.00049 0.00000 -0.02463 -0.02455 -3.12390 D67 -2.99242 -0.00094 0.00000 -0.04523 -0.04565 -3.03807 D68 0.18458 -0.00085 0.00000 -0.04321 -0.04353 0.14105 D69 -0.03908 0.00026 0.00000 0.01397 0.01401 -0.02507 D70 3.13793 0.00035 0.00000 0.01599 0.01612 -3.12913 D71 0.00840 -0.00014 0.00000 0.00223 0.00215 0.01055 D72 -3.13543 -0.00011 0.00000 0.00457 0.00456 -3.13087 D73 3.12311 0.00032 0.00000 0.01560 0.01545 3.13856 D74 -0.02072 0.00035 0.00000 0.01794 0.01786 -0.00286 D75 -0.00957 0.00012 0.00000 0.00478 0.00481 -0.00476 D76 -3.14065 0.00001 0.00000 0.00057 0.00062 -3.14004 D77 3.13427 0.00009 0.00000 0.00243 0.00239 3.13666 D78 0.00319 -0.00002 0.00000 -0.00177 -0.00181 0.00138 D79 -0.01379 0.00008 0.00000 -0.00230 -0.00225 -0.01604 D80 -3.13524 -0.00024 0.00000 -0.01401 -0.01404 3.13390 D81 3.11730 0.00019 0.00000 0.00190 0.00194 3.11925 D82 -0.00415 -0.00013 0.00000 -0.00982 -0.00985 -0.01400 D83 0.03861 -0.00029 0.00000 -0.00735 -0.00740 0.03120 D84 -3.13841 -0.00037 0.00000 -0.00917 -0.00929 3.13548 D85 -3.12305 0.00003 0.00000 0.00436 0.00436 -3.11869 D86 -0.01688 -0.00004 0.00000 0.00254 0.00247 -0.01441 D87 -3.05796 -0.00161 0.00000 -0.10799 -0.10925 3.11598 D88 0.09432 -0.00026 0.00000 -0.04304 -0.04379 0.05053 D89 -0.00410 0.00083 0.00000 0.05066 0.05039 0.04629 D90 -3.13501 0.00219 0.00000 0.11561 0.11585 -3.01916 D91 3.06386 0.00097 0.00000 0.07282 0.07077 3.13462 D92 -0.08417 0.00137 0.00000 0.10106 0.09931 0.01514 D93 -0.00154 -0.00109 0.00000 -0.06689 -0.06630 -0.06784 D94 3.13361 -0.00070 0.00000 -0.03865 -0.03775 3.09586 D95 0.00822 -0.00008 0.00000 -0.00586 -0.00615 0.00207 D96 -3.13651 0.00024 0.00000 0.00646 0.00643 -3.13008 D97 3.13917 -0.00142 0.00000 -0.07049 -0.07084 3.06833 D98 -0.00556 -0.00110 0.00000 -0.05817 -0.05826 -0.06383 D99 -0.00651 -0.00046 0.00000 -0.02496 -0.02472 -0.03123 D100 -3.14158 0.00003 0.00000 0.00098 0.00116 -3.14043 D101 3.13825 -0.00078 0.00000 -0.03741 -0.03744 3.10081 D102 0.00318 -0.00029 0.00000 -0.01147 -0.01156 -0.00839 D103 0.00088 0.00021 0.00000 0.00918 0.00934 0.01022 D104 -3.13342 0.00036 0.00000 0.02255 0.02239 -3.11103 D105 3.13596 -0.00028 0.00000 -0.01675 -0.01656 3.11941 D106 0.00165 -0.00013 0.00000 -0.00338 -0.00350 -0.00185 D107 0.00315 0.00058 0.00000 0.03766 0.03731 0.04046 D108 -3.13199 0.00019 0.00000 0.00937 0.00878 -3.12321 D109 3.13750 0.00043 0.00000 0.02437 0.02435 -3.12134 D110 0.00235 0.00004 0.00000 -0.00392 -0.00418 -0.00183 Item Value Threshold Converged? Maximum Force 0.006269 0.000450 NO RMS Force 0.001104 0.000300 NO Maximum Displacement 1.311697 0.001800 NO RMS Displacement 0.296941 0.001200 NO Predicted change in Energy=-6.893267D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.245240 -0.085331 -0.319242 2 6 0 0.209367 -0.530043 1.023320 3 6 0 1.211022 -0.675386 1.998221 4 6 0 2.491831 -0.160642 2.063504 5 6 0 2.880874 -1.274438 -0.168707 6 6 0 1.856773 -1.308728 -0.888246 7 6 0 1.310603 -1.899515 -2.113985 8 8 0 0.868970 -1.288084 -3.061555 9 8 0 1.356386 -3.251721 -2.033114 10 6 0 0.864215 -3.941162 -3.195383 11 1 0 0.946254 -5.002456 -2.958421 12 1 0 -0.176342 -3.670267 -3.393820 13 1 0 1.467569 -3.695482 -4.073352 14 6 0 4.216270 -1.679807 0.199193 15 8 0 5.248087 -1.196942 -0.233275 16 8 0 4.191262 -2.655973 1.143044 17 6 0 5.482252 -3.152523 1.536027 18 1 0 5.280268 -3.938871 2.264226 19 1 0 6.020279 -3.556889 0.674657 20 1 0 6.083307 -2.357777 1.986496 21 1 0 3.185988 -0.757351 2.653518 22 6 0 2.930813 1.233901 1.902952 23 6 0 2.028062 2.279913 2.165550 24 6 0 2.452746 3.606829 2.162706 25 6 0 3.784414 3.916124 1.885203 26 6 0 4.692119 2.886463 1.615487 27 6 0 4.276551 1.558029 1.641866 28 1 0 4.991523 0.771369 1.424791 29 1 0 5.729730 3.118989 1.391292 30 1 0 4.116816 4.950799 1.884205 31 1 0 1.741150 4.399082 2.377932 32 1 0 0.992775 2.039798 2.384234 33 1 0 1.019880 -1.504407 2.679556 34 1 0 -0.631592 -1.198338 1.205420 35 1 0 -0.609880 -0.513341 -0.846141 36 6 0 0.575214 1.196005 -1.045203 37 6 0 1.826670 1.710773 -1.402631 38 6 0 1.937554 2.911834 -2.106481 39 6 0 0.803019 3.632081 -2.470064 40 6 0 -0.456071 3.119656 -2.154831 41 6 0 -0.562723 1.909886 -1.474986 42 1 0 -1.550715 1.515371 -1.251896 43 1 0 -1.355762 3.650870 -2.453952 44 1 0 0.896306 4.565634 -3.018757 45 1 0 2.925049 3.275266 -2.376306 46 1 0 2.719550 1.144568 -1.196811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414754 0.000000 3 C 2.579058 1.405301 0.000000 4 C 3.275717 2.535366 1.381917 0.000000 5 C 2.895377 3.018610 2.800509 2.524809 0.000000 6 C 2.101786 2.640906 3.024866 3.230206 1.252077 7 C 2.765387 3.595951 4.291696 4.676580 2.576933 8 O 3.058747 4.206650 5.108203 5.492817 3.523708 9 O 3.768027 4.250291 4.786470 5.256071 3.116043 10 C 4.850026 5.464615 6.144843 6.678125 4.509889 11 H 5.624482 6.033219 6.584978 7.145047 5.042159 12 H 4.741574 5.433314 6.322041 7.015626 5.048557 13 H 5.349824 6.130182 6.786073 7.155781 4.806780 14 C 4.310477 4.249284 3.643745 2.959258 1.443245 15 O 5.125577 5.235693 4.642142 3.734442 2.369360 16 O 4.931285 4.515462 3.679114 3.156262 2.312238 17 C 6.346337 5.911310 4.959157 4.262887 3.633247 18 H 6.846574 6.234901 5.223011 4.700073 4.333065 19 H 6.811067 6.561255 5.760541 5.090514 3.971990 20 H 6.675587 6.226675 5.154583 4.210942 4.009251 21 H 4.235200 3.401395 2.082456 1.089051 2.885382 22 C 3.727039 3.360286 2.571407 1.470793 3.253618 23 C 3.866138 3.536693 3.070724 2.486324 4.336988 24 C 4.966406 4.841969 4.461648 3.768979 5.426375 25 C 5.779011 5.769940 5.264702 4.280488 5.654809 26 C 5.687659 5.667296 4.995127 3.785081 4.876172 27 C 4.774729 4.613526 3.809540 2.513331 3.639911 28 H 5.128624 4.972310 4.088289 2.743184 3.343561 29 H 6.578239 6.627613 5.931641 4.657450 5.463678 30 H 6.723607 6.785935 6.333293 5.366522 6.670501 31 H 5.442651 5.336441 5.116194 4.631789 6.322434 32 H 3.519058 3.011628 2.751157 2.681786 4.589836 33 H 3.406851 2.085530 1.089966 2.086112 3.410101 34 H 2.081397 1.089491 2.072979 3.401307 3.772458 35 H 1.091809 2.041159 3.381175 4.267440 3.636421 36 C 1.509213 2.718800 3.628882 3.895891 3.491046 37 C 2.626907 3.677249 4.199830 3.994837 3.397853 38 C 3.878291 4.962741 5.499507 5.209232 4.708471 39 C 4.330854 5.466207 6.219832 6.147362 5.804107 40 C 3.759410 4.885054 5.867657 6.102854 5.864125 41 C 2.443244 3.576438 4.678993 5.112563 4.868743 42 H 2.580221 3.529619 4.794775 5.490270 5.347459 43 H 4.591229 5.658717 6.717642 7.052588 6.886951 44 H 5.416894 6.540352 7.262053 7.121290 6.794685 45 H 4.765133 5.780377 6.138569 5.630724 5.057198 46 H 2.899135 3.746241 3.974433 3.519244 2.633366 6 7 8 9 10 6 C 0.000000 7 C 1.466208 0.000000 8 O 2.387353 1.211106 0.000000 9 O 2.310049 1.355395 2.269611 0.000000 10 C 3.638373 2.353084 2.656456 1.438204 0.000000 11 H 4.331084 3.236365 3.716607 2.022245 1.090516 12 H 3.998540 2.642829 2.622570 2.091879 1.093399 13 H 3.999121 2.662564 2.679107 2.090898 1.093263 14 C 2.624396 3.720479 4.689387 3.953865 5.279503 15 O 3.455791 4.419780 5.213841 4.754668 5.960131 16 O 3.375063 4.413464 5.530588 4.298769 5.616307 17 C 4.735059 5.682893 6.774679 5.456316 6.658413 18 H 5.345657 6.251875 7.406090 5.859706 7.022027 19 H 4.983140 5.718781 6.755942 5.401579 6.458318 20 H 5.218068 6.308934 7.335964 6.268985 7.523157 21 H 3.822947 5.248876 6.189694 5.615500 7.052441 22 C 3.925470 5.345948 5.937840 6.171891 7.552823 23 C 4.715227 6.024682 6.434029 6.977027 8.294331 24 C 5.816029 7.065013 7.332218 8.114592 9.391737 25 C 6.221487 7.478964 7.749452 8.522119 9.801880 26 C 5.648673 6.946165 7.342891 7.881415 9.187698 27 C 4.524941 5.904056 6.467931 6.720605 8.079858 28 H 4.416288 5.762441 6.431492 6.430908 7.783870 29 H 6.308785 7.549903 7.929510 8.452138 9.724020 30 H 7.209436 8.413511 8.598414 9.499826 10.744701 31 H 6.577263 7.748227 7.917865 8.839692 10.069287 32 H 4.761119 5.987753 6.383319 6.902562 8.180498 33 H 3.669863 4.818576 5.747167 5.037420 6.362147 34 H 3.253857 3.909249 4.524027 4.319322 5.396998 35 H 2.592063 2.686479 2.774037 3.574050 4.409292 36 C 2.817928 3.356388 3.212891 4.622603 5.576494 37 C 3.063150 3.715714 3.558422 5.024442 6.007050 38 C 4.393605 4.852031 4.437719 6.191328 7.021490 39 C 5.293783 5.566236 4.956030 6.919816 7.608143 40 C 5.154035 5.321174 4.691062 6.625274 7.258172 41 C 4.069116 4.292926 3.846292 5.535041 6.263441 42 H 4.440580 4.537818 4.121784 5.637970 6.275571 43 H 6.113054 6.166997 5.450860 7.428230 7.944619 44 H 6.322160 6.541286 5.853939 7.892668 8.508691 45 H 4.936450 5.427118 5.051851 6.721610 7.549488 46 H 2.618828 3.477468 3.580463 4.678137 5.770720 11 12 13 14 15 11 H 0.000000 12 H 1.795696 0.000000 13 H 1.795278 1.779000 0.000000 14 C 5.630588 6.013877 5.465615 0.000000 15 O 6.357210 6.747652 5.939798 1.218537 0.000000 16 O 5.732196 6.378707 5.975773 1.358080 2.267136 17 C 6.648127 7.522709 6.919365 2.357695 2.647557 18 H 6.869565 7.865127 7.400054 3.240342 3.709005 19 H 6.405829 7.413736 6.579511 2.646498 2.643855 20 H 7.604987 8.357849 7.734096 2.672063 2.640552 21 H 7.384523 7.507373 7.538989 2.817111 3.574782 22 C 8.152519 7.858821 7.883914 3.611771 3.980229 23 C 8.969854 8.436269 8.656985 4.932971 5.311445 24 C 10.129918 9.525923 9.653120 5.908800 6.052344 25 C 10.538354 10.055297 9.940256 5.860339 5.724835 26 C 9.858356 9.580490 9.278072 4.804492 4.516772 27 C 8.677181 8.515954 8.255511 3.545211 3.471297 28 H 8.301433 8.345896 7.912053 2.848047 2.586360 29 H 10.380728 10.191810 9.719329 5.171083 4.636643 30 H 11.513938 10.982329 10.829089 6.842083 6.599865 31 H 10.839623 10.104667 10.354510 6.915636 7.101584 32 H 8.839653 8.207168 8.649814 5.385238 5.952774 33 H 6.635401 6.558033 7.113578 4.049676 5.143622 34 H 5.856490 5.241250 6.205452 4.974543 6.053137 35 H 5.199561 4.079805 4.985650 5.073963 5.929477 36 C 6.497614 5.455405 5.821737 4.803759 5.312359 37 C 6.947162 6.077210 6.040637 4.446579 4.639859 38 C 8.021500 7.032059 6.909854 5.620662 5.599158 39 C 8.649522 7.425413 7.530294 6.855025 6.934069 40 C 8.281363 6.907706 7.336704 7.099793 7.406944 41 C 7.228974 5.913487 6.503364 6.207057 6.705203 42 H 7.185343 5.776468 6.650086 6.750773 7.390395 43 H 8.968490 7.474853 8.035081 8.154927 8.487844 44 H 9.568411 8.313923 8.347727 7.770644 7.739780 45 H 8.530836 7.674268 7.320897 5.731771 5.476288 46 H 6.635793 6.032883 5.767844 3.487993 3.578347 16 17 18 19 20 16 O 0.000000 17 C 1.437934 0.000000 18 H 2.022080 1.090602 0.000000 19 H 2.091970 1.093134 1.794507 0.000000 20 H 2.092884 1.093531 1.794954 1.778415 0.000000 21 H 2.626190 3.501209 3.828789 4.448202 3.376498 22 C 4.159004 5.087750 5.692805 5.831396 4.779681 23 C 5.485247 6.468315 7.018537 7.226951 6.163217 24 C 6.579121 7.433671 8.058707 8.140051 6.984880 25 C 6.626371 7.278073 8.005134 7.893696 6.682589 26 C 5.585039 6.090976 6.881276 6.645747 5.438300 27 C 4.244280 4.863560 5.622338 5.489851 4.326277 28 H 3.530790 3.956023 4.793160 4.511636 3.361408 29 H 5.981530 6.278062 7.125827 6.720515 5.520349 30 H 7.643157 8.224930 8.973531 8.801530 7.569203 31 H 7.569796 8.469439 9.058683 9.192908 8.041312 32 H 5.815595 6.916290 7.358089 7.715009 6.738722 33 H 3.707376 4.892516 4.924431 5.765092 5.181396 34 H 5.038702 6.427070 6.601642 7.077561 6.858881 35 H 5.621272 7.053658 7.490159 7.452183 7.498302 36 C 5.718563 7.046379 7.710823 7.429445 7.222163 37 C 5.580343 6.756526 7.569125 7.046258 6.793985 38 C 6.829282 7.912596 8.786863 8.139272 7.855477 39 C 8.004646 9.163778 9.988922 9.422863 9.144439 40 C 8.113667 9.392889 10.112193 9.722416 9.482422 41 C 7.092357 8.440137 9.073600 8.822841 8.623487 42 H 7.490404 8.889565 9.422005 9.314471 9.152417 43 H 9.136965 10.438607 11.131139 10.777103 10.543299 44 H 8.962642 10.067121 10.929576 10.289402 9.994557 45 H 7.012041 7.947460 8.895244 8.097356 7.793575 46 H 4.699465 5.793610 6.661636 6.041598 5.806438 21 22 23 24 25 21 H 0.000000 22 C 2.143257 0.000000 23 C 3.286926 1.406435 0.000000 24 C 4.452483 2.434503 1.393223 0.000000 25 C 4.773865 2.814830 2.416723 1.394995 0.000000 26 C 4.077170 2.432241 2.787054 2.415194 1.398883 27 C 2.752044 1.408629 2.418897 2.791974 2.421162 28 H 2.665841 2.165433 3.406836 3.876820 3.399790 29 H 4.805190 3.413106 3.873741 3.401719 2.159543 30 H 5.834489 3.901575 3.402305 2.157069 1.086759 31 H 5.362118 3.414568 2.149023 1.086442 2.156608 32 H 3.564652 2.153391 1.085033 2.153178 3.400423 33 H 2.291461 3.428281 3.949900 5.333382 6.136432 34 H 4.106748 4.369561 4.482615 5.789574 6.791239 35 H 5.168730 4.811120 4.881730 5.950516 6.811037 36 C 4.930748 3.773844 3.687080 4.430336 5.126918 37 C 4.938798 3.517586 3.618894 4.086395 4.416580 38 C 6.138330 4.458427 4.319463 4.355961 4.511433 39 C 7.155190 5.422364 4.981767 4.917803 5.285617 40 C 7.170495 5.611832 5.053887 5.228736 5.910833 41 C 6.181548 4.906344 4.483591 5.020505 5.849228 42 H 6.546287 5.487839 5.007105 5.662278 6.638418 43 H 8.133028 6.572600 5.888088 5.984998 6.732015 44 H 8.108731 6.281949 5.777753 5.494486 5.728164 45 H 6.452071 4.741229 4.735374 4.575547 4.394276 46 H 4.319710 3.108238 3.615610 4.173759 4.279517 26 27 28 29 30 26 C 0.000000 27 C 1.392168 0.000000 28 H 2.144675 1.084960 0.000000 29 H 1.086724 2.147351 2.461177 0.000000 30 H 2.159783 3.405163 4.294625 2.489977 0.000000 31 H 3.402581 3.878355 4.963235 4.303588 2.488363 32 H 3.872074 3.400940 4.303420 4.958763 4.299254 33 H 5.822140 4.589250 4.746318 6.724441 7.203699 34 H 6.722771 5.646052 5.962155 7.690272 7.798719 35 H 6.762357 5.861566 6.179266 7.641373 7.723553 36 C 5.185154 4.588168 5.077889 6.016927 5.934884 37 C 4.324590 3.910781 4.346618 5.002295 5.152264 38 C 4.630477 4.621017 5.135970 5.163131 4.983185 39 C 5.689707 5.768455 6.395086 6.280590 5.628492 40 C 6.385416 6.265086 6.928522 7.130156 6.370102 41 C 6.173985 5.766901 6.368248 7.019434 6.513786 42 H 7.005337 6.506358 7.107676 7.909672 7.331998 43 H 7.329496 7.271771 7.976477 8.079170 7.103417 44 H 6.221257 6.495626 7.135290 6.700993 5.878697 45 H 4.382707 4.573966 4.998815 4.699516 4.730716 46 H 3.851526 3.263937 3.489116 4.433712 5.092387 31 32 33 34 35 31 H 0.000000 32 H 2.475141 0.000000 33 H 5.955030 3.556591 0.000000 34 H 6.191591 3.809685 2.234752 0.000000 35 H 6.328814 4.418411 4.008600 2.163006 0.000000 36 C 4.830834 3.556316 4.622097 3.500652 2.089483 37 C 4.639717 3.891528 5.258568 4.616049 3.345615 38 C 4.728683 4.671143 6.576584 5.870495 4.450808 39 C 4.997144 5.112297 7.276614 6.237005 4.670966 40 C 5.197177 4.885526 6.850671 5.474227 3.864582 41 C 5.133119 4.162936 5.605555 4.104921 2.503937 42 H 5.685755 4.468311 5.584203 3.774573 2.272769 43 H 5.787727 5.614198 7.653330 6.118026 4.525709 44 H 5.464958 5.965021 8.326551 7.307634 5.725805 45 H 5.026665 5.284203 7.213645 6.744745 5.402839 46 H 4.932334 4.075178 4.993212 4.742370 3.735871 36 37 38 39 40 36 C 0.000000 37 C 1.399601 0.000000 38 C 2.434409 1.396512 0.000000 39 C 2.831358 2.424602 1.392163 0.000000 40 C 2.448522 2.785977 2.403117 1.395442 0.000000 41 C 1.410405 2.398767 2.766599 2.412755 1.391800 42 H 2.159697 3.386389 3.853367 3.391821 2.141790 43 H 3.426311 3.872612 3.393057 2.158922 1.086786 44 H 3.918216 3.409938 2.156734 1.086872 2.160126 45 H 3.408355 2.145255 1.086294 2.153861 3.391937 46 H 2.150303 1.077119 2.135941 3.388507 3.860485 41 42 43 44 45 41 C 0.000000 42 H 1.086986 0.000000 43 H 2.149025 2.458312 0.000000 44 H 3.400734 4.291132 2.495517 0.000000 45 H 3.852427 4.939027 4.297958 2.488693 0.000000 46 H 3.381776 4.286687 4.946728 4.283387 2.444036 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.255936 1.470351 1.315954 2 6 0 -0.289831 0.508257 2.352658 3 6 0 -0.153116 -0.890375 2.349366 4 6 0 0.347646 -1.748453 1.388828 5 6 0 -1.371449 -0.751252 -0.168402 6 6 0 -1.605400 0.456748 0.063333 7 6 0 -2.523152 1.551957 -0.265324 8 8 0 -2.210713 2.623918 -0.734428 9 8 0 -3.793445 1.197374 0.047278 10 6 0 -4.787522 2.191894 -0.254670 11 1 0 -5.734357 1.764348 0.076892 12 1 0 -4.577562 3.122845 0.278967 13 1 0 -4.813356 2.397302 -1.328152 14 6 0 -1.663114 -2.033295 -0.763594 15 8 0 -1.335815 -2.385996 -1.883107 16 8 0 -2.321651 -2.841149 0.107086 17 6 0 -2.692859 -4.126284 -0.420442 18 1 0 -3.231188 -4.625447 0.386064 19 1 0 -3.335128 -4.013930 -1.297830 20 1 0 -1.806366 -4.700827 -0.703001 21 1 0 -0.056997 -2.758519 1.434259 22 6 0 1.631190 -1.678861 0.674052 23 6 0 2.715796 -1.002041 1.260229 24 6 0 3.980723 -1.041298 0.677572 25 6 0 4.184652 -1.746698 -0.508528 26 6 0 3.113572 -2.419055 -1.106523 27 6 0 1.853974 -2.402393 -0.513846 28 1 0 1.032283 -2.924062 -0.993245 29 1 0 3.262044 -2.965026 -2.034339 30 1 0 5.171336 -1.779021 -0.962901 31 1 0 4.807199 -0.519697 1.152154 32 1 0 2.558439 -0.455542 2.184282 33 1 0 -0.746010 -1.374333 3.125438 34 1 0 -0.869047 0.855516 3.207590 35 1 0 -0.811779 2.350445 1.645379 36 6 0 0.755471 1.974430 0.315613 37 6 0 1.133328 1.420639 -0.912973 38 6 0 2.076211 2.050735 -1.727956 39 6 0 2.668666 3.248524 -1.337553 40 6 0 2.280820 3.836518 -0.132938 41 6 0 1.322576 3.217759 0.664566 42 1 0 1.018416 3.696913 1.591623 43 1 0 2.709283 4.785700 0.177830 44 1 0 3.401017 3.734281 -1.977078 45 1 0 2.337025 1.597103 -2.679917 46 1 0 0.644263 0.531930 -1.275183 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2332490 0.2015491 0.1328509 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2285.7253969741 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.41D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.996457 -0.003457 0.005741 -0.083836 Ang= -9.65 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.11197909 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.006738424 -0.004001241 -0.006130681 2 6 0.001569689 0.000349248 0.008770599 3 6 -0.013575197 -0.000403466 -0.002492531 4 6 0.008523290 0.004241313 -0.002304148 5 6 0.005409488 -0.005407192 0.006955982 6 6 -0.007883423 0.003756012 -0.001336572 7 6 0.002311430 -0.002430636 -0.000225531 8 8 -0.001123058 -0.000525803 -0.001534440 9 8 0.000007201 0.000730039 -0.001465548 10 6 -0.000173400 -0.000129401 -0.000055525 11 1 0.000087810 0.000083082 0.000015707 12 1 -0.000002742 0.000069787 0.000078735 13 1 0.000069620 0.000031065 0.000009418 14 6 -0.000056263 0.002270775 -0.000486977 15 8 0.000142752 0.001224154 -0.001090026 16 8 0.000328899 -0.003236618 -0.000436589 17 6 -0.000714006 0.000538124 -0.000530329 18 1 -0.000157094 0.000061547 -0.000049344 19 1 0.000051769 -0.000001241 -0.000035853 20 1 0.000118948 0.000085181 0.000076976 21 1 0.000905619 -0.001488121 -0.001506806 22 6 -0.002273466 0.001300628 -0.002932981 23 6 -0.000806911 0.001044694 -0.003068914 24 6 -0.000176143 0.000186003 -0.000634501 25 6 0.000661937 -0.000326444 -0.000274203 26 6 -0.000489532 0.000085524 0.000629464 27 6 -0.000137876 0.000640202 -0.000166622 28 1 0.000053076 -0.000851137 0.000031495 29 1 -0.000012568 0.000030310 0.000163990 30 1 -0.000024268 -0.000027744 -0.000128013 31 1 -0.000071042 0.000132162 0.000013617 32 1 -0.000080242 0.000032301 0.000527453 33 1 -0.000176862 -0.000446827 0.000119737 34 1 -0.000083019 0.000099276 -0.000097587 35 1 0.001092031 -0.001203050 -0.000196353 36 6 -0.003080113 0.003888574 0.001937321 37 6 -0.000009093 -0.000529237 0.000723376 38 6 0.000352462 -0.000467991 0.001415093 39 6 -0.000207605 0.000355855 -0.000904769 40 6 0.000147560 -0.000186515 -0.000240529 41 6 -0.000270904 0.001446802 0.002575007 42 1 -0.000382544 -0.000164877 0.000244567 43 1 -0.000163720 -0.000095344 0.000039012 44 1 -0.000083130 0.000057287 0.000179067 45 1 0.000223750 0.000001873 0.000033078 46 1 0.003418463 -0.000818930 0.003785681 ------------------------------------------------------------------- Cartesian Forces: Max 0.013575197 RMS 0.002399628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012787719 RMS 0.002571862 Search for a saddle point. Step number 16 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03120 0.00160 0.00478 0.01128 0.01176 Eigenvalues --- 0.01187 0.01206 0.01498 0.01612 0.01683 Eigenvalues --- 0.01759 0.01919 0.01947 0.02013 0.02061 Eigenvalues --- 0.02085 0.02113 0.02122 0.02132 0.02136 Eigenvalues --- 0.02145 0.02149 0.02150 0.02152 0.02154 Eigenvalues --- 0.02159 0.02159 0.02165 0.02221 0.02298 Eigenvalues --- 0.02319 0.02363 0.02638 0.04632 0.04799 Eigenvalues --- 0.05216 0.05424 0.05853 0.06502 0.07645 Eigenvalues --- 0.07777 0.08970 0.09411 0.10163 0.10172 Eigenvalues --- 0.10637 0.10643 0.14634 0.15581 0.15853 Eigenvalues --- 0.15966 0.15982 0.15985 0.15996 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16011 0.16024 Eigenvalues --- 0.16053 0.17082 0.19723 0.21991 0.21997 Eigenvalues --- 0.22000 0.22015 0.22765 0.23134 0.23481 Eigenvalues --- 0.24005 0.24636 0.24912 0.24980 0.25000 Eigenvalues --- 0.25006 0.25021 0.25033 0.26035 0.30333 Eigenvalues --- 0.31609 0.32215 0.33165 0.34315 0.34423 Eigenvalues --- 0.34443 0.34447 0.34453 0.34455 0.34754 Eigenvalues --- 0.34758 0.34777 0.34778 0.34866 0.34960 Eigenvalues --- 0.35107 0.35149 0.35152 0.35175 0.35181 Eigenvalues --- 0.35182 0.35188 0.35216 0.35409 0.35510 Eigenvalues --- 0.37306 0.39799 0.40040 0.41429 0.41596 Eigenvalues --- 0.41825 0.42051 0.43369 0.45301 0.45305 Eigenvalues --- 0.45876 0.46323 0.46401 0.46461 0.46634 Eigenvalues --- 0.46837 0.54143 0.55165 0.55552 0.64249 Eigenvalues --- 0.96757 0.97837 Eigenvectors required to have negative eigenvalues: R9 R2 D25 D5 D28 1 0.63380 0.53129 -0.18379 0.17026 -0.16761 D39 D6 D40 A21 D17 1 -0.16068 0.15885 -0.14042 0.10791 0.09852 RFO step: Lambda0=3.027945957D-04 Lambda=-7.18896992D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15097134 RMS(Int)= 0.00306155 Iteration 2 RMS(Cart)= 0.00706465 RMS(Int)= 0.00019479 Iteration 3 RMS(Cart)= 0.00002029 RMS(Int)= 0.00019468 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67350 0.00002 0.00000 -0.00282 -0.00318 2.67032 R2 3.97180 -0.00076 0.00000 0.03483 0.03502 4.00682 R3 2.06322 -0.00029 0.00000 -0.00048 -0.00048 2.06274 R4 2.85200 -0.00176 0.00000 -0.00391 -0.00391 2.84809 R5 2.65563 -0.01021 0.00000 -0.01038 -0.01063 2.64500 R6 2.05884 -0.00001 0.00000 -0.00046 -0.00046 2.05838 R7 2.61144 0.00771 0.00000 0.02202 0.02209 2.63354 R8 2.05974 0.00045 0.00000 0.00085 0.00085 2.06058 R9 4.77120 -0.00239 0.00000 0.06031 0.06036 4.83155 R10 2.05801 0.00058 0.00000 0.00128 0.00128 2.05929 R11 2.77940 0.00177 0.00000 0.00467 0.00467 2.78407 R12 2.36608 0.00319 0.00000 0.00236 0.00256 2.36864 R13 2.72734 -0.00118 0.00000 -0.00427 -0.00427 2.72307 R14 2.77073 0.00309 0.00000 0.00626 0.00626 2.77700 R15 2.28866 0.00134 0.00000 0.00139 0.00139 2.29005 R16 2.56132 -0.00087 0.00000 -0.00139 -0.00139 2.55994 R17 2.71781 -0.00006 0.00000 0.00008 0.00008 2.71789 R18 2.06078 -0.00007 0.00000 -0.00016 -0.00016 2.06061 R19 2.06622 0.00001 0.00000 -0.00005 -0.00005 2.06617 R20 2.06597 0.00004 0.00000 0.00009 0.00009 2.06606 R21 2.30270 0.00099 0.00000 0.00148 0.00148 2.30418 R22 2.56640 0.00116 0.00000 0.00272 0.00272 2.56912 R23 2.71730 -0.00101 0.00000 -0.00222 -0.00222 2.71508 R24 2.06094 -0.00005 0.00000 -0.00014 -0.00014 2.06080 R25 2.06572 0.00005 0.00000 0.00013 0.00013 2.06586 R26 2.06647 0.00016 0.00000 0.00053 0.00053 2.06700 R27 2.65778 0.00102 0.00000 0.00234 0.00234 2.66012 R28 2.66192 -0.00035 0.00000 0.00021 0.00021 2.66213 R29 2.63281 0.00032 0.00000 0.00055 0.00055 2.63336 R30 2.05042 0.00018 0.00000 0.00083 0.00083 2.05124 R31 2.63616 0.00024 0.00000 0.00017 0.00016 2.63632 R32 2.05308 0.00015 0.00000 0.00046 0.00046 2.05354 R33 2.64351 -0.00060 0.00000 -0.00102 -0.00103 2.64248 R34 2.05368 -0.00003 0.00000 -0.00005 -0.00005 2.05363 R35 2.63082 -0.00028 0.00000 -0.00092 -0.00092 2.62990 R36 2.05361 -0.00004 0.00000 -0.00017 -0.00017 2.05344 R37 2.05028 0.00065 0.00000 0.00046 0.00046 2.05074 R38 2.64486 0.00035 0.00000 -0.00184 -0.00178 2.64308 R39 2.66528 -0.00054 0.00000 -0.00105 -0.00104 2.66424 R40 2.63903 -0.00065 0.00000 -0.00173 -0.00168 2.63734 R41 2.03546 0.00399 0.00000 0.00503 0.00503 2.04049 R42 2.63081 0.00147 0.00000 0.00254 0.00253 2.63334 R43 2.05280 0.00020 0.00000 0.00029 0.00029 2.05309 R44 2.63700 0.00109 0.00000 0.00222 0.00216 2.63916 R45 2.05389 -0.00005 0.00000 -0.00010 -0.00010 2.05379 R46 2.63012 0.00011 0.00000 -0.00013 -0.00018 2.62994 R47 2.05373 0.00008 0.00000 0.00019 0.00019 2.05392 R48 2.05411 0.00046 0.00000 0.00128 0.00128 2.05539 A1 1.66432 0.00845 0.00000 0.01934 0.01936 1.68368 A2 1.89113 0.00143 0.00000 0.02112 0.02127 1.91240 A3 2.38750 -0.01279 0.00000 -0.05007 -0.05016 2.33734 A4 1.81490 -0.00372 0.00000 -0.02315 -0.02333 1.79157 A5 1.76840 -0.00089 0.00000 0.01677 0.01762 1.78603 A6 1.84620 0.00819 0.00000 0.01658 0.01652 1.86272 A7 2.30874 -0.00573 0.00000 -0.02913 -0.02983 2.27891 A8 1.95088 0.00336 0.00000 0.01769 0.01794 1.96882 A9 1.95065 0.00241 0.00000 0.01728 0.01766 1.96831 A10 2.28480 -0.00404 0.00000 -0.01222 -0.01224 2.27256 A11 1.96852 0.00241 0.00000 0.00703 0.00692 1.97544 A12 2.00018 0.00147 0.00000 0.00340 0.00347 2.00365 A13 1.50748 0.00698 0.00000 0.00761 0.00776 1.51525 A14 1.99573 -0.00183 0.00000 -0.00619 -0.00647 1.98927 A15 2.24548 -0.00176 0.00000 0.00702 0.00721 2.25269 A16 1.71031 -0.00071 0.00000 -0.00794 -0.00764 1.70266 A17 1.85019 -0.00800 0.00000 -0.02224 -0.02257 1.82761 A18 1.96970 0.00416 0.00000 0.00797 0.00779 1.97749 A19 1.97591 -0.00364 0.00000 -0.01783 -0.01845 1.95746 A20 1.61192 0.00497 0.00000 0.00802 0.00746 1.61937 A21 2.68058 -0.00059 0.00000 0.01854 0.01836 2.69894 A22 2.04386 -0.00230 0.00000 -0.01018 -0.01014 2.03373 A23 1.74695 0.00483 0.00000 0.01041 0.01037 1.75733 A24 2.49169 -0.00259 0.00000 -0.00012 -0.00014 2.49154 A25 2.19752 0.00102 0.00000 0.00133 0.00127 2.19879 A26 1.91721 0.00113 0.00000 0.00393 0.00388 1.92109 A27 2.16840 -0.00215 0.00000 -0.00507 -0.00512 2.16328 A28 2.00256 -0.00011 0.00000 -0.00043 -0.00043 2.00213 A29 1.83919 -0.00006 0.00000 -0.00056 -0.00056 1.83863 A30 1.93218 -0.00011 0.00000 -0.00066 -0.00066 1.93152 A31 1.93094 -0.00007 0.00000 -0.00029 -0.00029 1.93065 A32 1.93066 0.00012 0.00000 0.00099 0.00099 1.93165 A33 1.93017 0.00002 0.00000 0.00003 0.00003 1.93020 A34 1.90053 0.00010 0.00000 0.00046 0.00046 1.90098 A35 2.19164 -0.00204 0.00000 -0.00518 -0.00570 2.18594 A36 1.94122 0.00107 0.00000 0.00613 0.00561 1.94683 A37 2.14967 0.00104 0.00000 0.00108 0.00056 2.15022 A38 2.00602 -0.00088 0.00000 -0.00306 -0.00306 2.00296 A39 1.83919 -0.00029 0.00000 -0.00154 -0.00154 1.83766 A40 1.93294 0.00006 0.00000 0.00059 0.00059 1.93353 A41 1.93381 0.00011 0.00000 0.00081 0.00081 1.93462 A42 1.92898 0.00007 0.00000 0.00042 0.00042 1.92940 A43 1.92918 0.00005 0.00000 -0.00029 -0.00029 1.92889 A44 1.89960 -0.00002 0.00000 -0.00001 -0.00001 1.89959 A45 2.08658 0.00285 0.00000 0.01065 0.01065 2.09723 A46 2.12180 -0.00248 0.00000 -0.00771 -0.00773 2.11408 A47 2.06768 -0.00025 0.00000 -0.00197 -0.00198 2.06570 A48 2.10866 -0.00022 0.00000 0.00052 0.00052 2.10918 A49 2.07772 0.00022 0.00000 0.00051 0.00051 2.07823 A50 2.09673 0.00001 0.00000 -0.00099 -0.00099 2.09574 A51 2.09735 -0.00005 0.00000 -0.00011 -0.00012 2.09723 A52 2.08801 0.00006 0.00000 0.00029 0.00029 2.08829 A53 2.09783 -0.00001 0.00000 -0.00018 -0.00018 2.09766 A54 2.08815 0.00005 0.00000 -0.00010 -0.00011 2.08804 A55 2.09816 -0.00001 0.00000 -0.00016 -0.00016 2.09800 A56 2.09686 -0.00004 0.00000 0.00026 0.00026 2.09713 A57 2.10020 0.00019 0.00000 0.00048 0.00047 2.10067 A58 2.09652 -0.00014 0.00000 -0.00042 -0.00042 2.09609 A59 2.08644 -0.00004 0.00000 -0.00002 -0.00002 2.08642 A60 2.10395 0.00030 0.00000 0.00143 0.00142 2.10537 A61 2.09418 -0.00070 0.00000 -0.00207 -0.00208 2.09209 A62 2.08445 0.00040 0.00000 0.00094 0.00093 2.08538 A63 2.25313 -0.00783 0.00000 -0.01153 -0.01191 2.24121 A64 1.98221 0.00514 0.00000 0.00539 0.00502 1.98723 A65 2.04590 0.00279 0.00000 0.00894 0.00869 2.05459 A66 2.11300 -0.00139 0.00000 -0.00374 -0.00392 2.10908 A67 2.09332 0.00039 0.00000 0.00223 0.00186 2.09518 A68 2.07440 0.00111 0.00000 0.00452 0.00415 2.07855 A69 2.10816 -0.00020 0.00000 -0.00026 -0.00021 2.10795 A70 2.07728 -0.00001 0.00000 -0.00120 -0.00123 2.07605 A71 2.09771 0.00021 0.00000 0.00150 0.00147 2.09918 A72 2.07869 0.00048 0.00000 0.00174 0.00161 2.08030 A73 2.10166 -0.00015 0.00000 -0.00005 -0.00008 2.10157 A74 2.10238 -0.00031 0.00000 -0.00109 -0.00113 2.10126 A75 2.09286 0.00005 0.00000 0.00030 0.00018 2.09304 A76 2.10051 0.00016 0.00000 0.00156 0.00159 2.10211 A77 2.08963 -0.00021 0.00000 -0.00168 -0.00164 2.08799 A78 2.12583 -0.00167 0.00000 -0.00470 -0.00475 2.12108 A79 2.07955 0.00075 0.00000 0.00192 0.00191 2.08147 A80 2.07759 0.00092 0.00000 0.00300 0.00300 2.08059 D1 0.85797 0.00102 0.00000 0.04537 0.04514 0.90312 D2 -1.83943 -0.00022 0.00000 0.02147 0.02143 -1.81800 D3 2.71974 0.00048 0.00000 0.03197 0.03195 2.75168 D4 0.02233 -0.00077 0.00000 0.00806 0.00824 0.03057 D5 -1.11115 -0.00065 0.00000 0.02362 0.02369 -1.08746 D6 2.47463 -0.00190 0.00000 -0.00028 -0.00002 2.47461 D7 -0.88897 -0.00056 0.00000 -0.01305 -0.01323 -0.90219 D8 2.28339 0.00069 0.00000 -0.01542 -0.01552 2.26786 D9 -2.81657 -0.00389 0.00000 -0.03654 -0.03647 -2.85304 D10 0.35578 -0.00263 0.00000 -0.03891 -0.03876 0.31701 D11 1.55350 -0.01127 0.00000 -0.05299 -0.05277 1.50072 D12 -1.55734 -0.01001 0.00000 -0.05537 -0.05507 -1.61240 D13 1.42154 -0.00011 0.00000 -0.00143 -0.00162 1.41992 D14 -1.78980 0.00193 0.00000 0.04921 0.04885 -1.74096 D15 -0.50925 -0.00456 0.00000 -0.02165 -0.02127 -0.53052 D16 2.56259 -0.00252 0.00000 0.02899 0.02920 2.59178 D17 -2.39810 -0.00270 0.00000 -0.00772 -0.00765 -2.40576 D18 0.67374 -0.00066 0.00000 0.04292 0.04281 0.71655 D19 0.28660 -0.00342 0.00000 -0.03246 -0.03216 0.25444 D20 -2.57675 -0.00311 0.00000 -0.02535 -0.02492 -2.60167 D21 2.98405 -0.00199 0.00000 -0.00847 -0.00839 2.97565 D22 0.12070 -0.00169 0.00000 -0.00137 -0.00116 0.11954 D23 -0.98586 0.00085 0.00000 -0.01090 -0.01032 -0.99617 D24 -2.68123 -0.00151 0.00000 -0.00564 -0.00542 -2.68665 D25 0.89293 -0.00411 0.00000 -0.03213 -0.03188 0.86105 D26 1.87349 0.00064 0.00000 -0.01771 -0.01726 1.85623 D27 0.17812 -0.00172 0.00000 -0.01244 -0.01237 0.16575 D28 -2.53091 -0.00432 0.00000 -0.03894 -0.03882 -2.56973 D29 0.57345 0.00414 0.00000 0.04215 0.04197 0.61542 D30 -2.44931 0.00119 0.00000 0.00483 0.00568 -2.44363 D31 2.56477 0.00317 0.00000 0.03690 0.03643 2.60121 D32 -0.45798 0.00022 0.00000 -0.00042 0.00014 -0.45784 D33 -1.68272 0.00498 0.00000 0.03573 0.03540 -1.64732 D34 1.57771 0.00203 0.00000 -0.00159 -0.00090 1.57681 D35 0.43116 -0.00209 0.00000 -0.00916 -0.00906 0.42210 D36 -2.84038 -0.00096 0.00000 -0.00045 -0.00035 -2.84073 D37 2.14767 -0.00022 0.00000 -0.01499 -0.01507 2.13260 D38 -1.12387 0.00090 0.00000 -0.00628 -0.00636 -1.13023 D39 -2.28309 -0.00348 0.00000 -0.03249 -0.03251 -2.31560 D40 0.72855 -0.00236 0.00000 -0.02378 -0.02380 0.70476 D41 0.24422 -0.00543 0.00000 -0.03511 -0.03480 0.20943 D42 -2.94743 -0.00726 0.00000 -0.03114 -0.03096 -2.97839 D43 3.11628 0.00178 0.00000 0.04102 0.04127 -3.12563 D44 -0.07537 -0.00006 0.00000 0.04498 0.04510 -0.03027 D45 -1.87771 0.00358 0.00000 0.08475 0.08510 -1.79261 D46 1.22569 0.00558 0.00000 0.14356 0.14382 1.36951 D47 1.51133 -0.00257 0.00000 0.01715 0.01688 1.52822 D48 -1.66845 -0.00056 0.00000 0.07596 0.07561 -1.59285 D49 0.94911 -0.00132 0.00000 0.11524 0.11521 1.06431 D50 -2.18139 -0.00153 0.00000 0.09686 0.09680 -2.08459 D51 -2.14723 0.00043 0.00000 0.11198 0.11204 -2.03519 D52 1.00546 0.00022 0.00000 0.09360 0.09363 1.09909 D53 -3.12426 0.00004 0.00000 0.00685 0.00682 -3.11744 D54 0.02820 -0.00019 0.00000 -0.01121 -0.01118 0.01702 D55 -3.11693 -0.00006 0.00000 0.00425 0.00425 -3.11268 D56 -1.02899 -0.00002 0.00000 0.00475 0.00475 -1.02424 D57 1.07956 -0.00002 0.00000 0.00469 0.00469 1.08426 D58 3.10639 -0.00087 0.00000 -0.02797 -0.02806 3.07833 D59 -0.07231 0.00099 0.00000 0.02901 0.02909 -0.04323 D60 -3.11133 0.00002 0.00000 0.00977 0.00977 -3.10156 D61 -1.02499 -0.00003 0.00000 0.00967 0.00967 -1.01532 D62 1.08482 0.00007 0.00000 0.01059 0.01059 1.09541 D63 3.01992 0.00080 0.00000 0.01157 0.01161 3.03153 D64 -0.10824 0.00079 0.00000 0.00755 0.00758 -0.10065 D65 0.00426 -0.00011 0.00000 0.00360 0.00360 0.00786 D66 -3.12390 -0.00012 0.00000 -0.00042 -0.00043 -3.12433 D67 -3.03807 -0.00087 0.00000 -0.00462 -0.00458 -3.04265 D68 0.14105 -0.00101 0.00000 -0.01387 -0.01383 0.12721 D69 -0.02507 0.00047 0.00000 0.00491 0.00490 -0.02016 D70 -3.12913 0.00032 0.00000 -0.00434 -0.00435 -3.13348 D71 0.01055 -0.00020 0.00000 -0.00636 -0.00635 0.00420 D72 -3.13087 -0.00005 0.00000 -0.00465 -0.00465 -3.13552 D73 3.13856 -0.00018 0.00000 -0.00229 -0.00228 3.13629 D74 -0.00286 -0.00004 0.00000 -0.00058 -0.00057 -0.00343 D75 -0.00476 0.00015 0.00000 0.00057 0.00057 -0.00419 D76 -3.14004 0.00009 0.00000 0.00129 0.00128 -3.13875 D77 3.13666 -0.00000 0.00000 -0.00115 -0.00115 3.13551 D78 0.00138 -0.00006 0.00000 -0.00044 -0.00043 0.00095 D79 -0.01604 0.00021 0.00000 0.00793 0.00793 -0.00811 D80 3.13390 -0.00007 0.00000 0.00237 0.00237 3.13627 D81 3.11925 0.00027 0.00000 0.00721 0.00721 3.12645 D82 -0.01400 -0.00001 0.00000 0.00165 0.00165 -0.01235 D83 0.03120 -0.00051 0.00000 -0.01069 -0.01069 0.02052 D84 3.13548 -0.00039 0.00000 -0.00155 -0.00153 3.13395 D85 -3.11869 -0.00024 0.00000 -0.00516 -0.00516 -3.12385 D86 -0.01441 -0.00012 0.00000 0.00398 0.00399 -0.01042 D87 3.11598 0.00132 0.00000 0.02708 0.02692 -3.14029 D88 0.05053 -0.00034 0.00000 -0.01961 -0.01971 0.03082 D89 0.04629 -0.00084 0.00000 -0.02496 -0.02506 0.02123 D90 -3.01916 -0.00250 0.00000 -0.07166 -0.07168 -3.09084 D91 3.13462 -0.00008 0.00000 -0.00430 -0.00465 3.12998 D92 0.01514 -0.00060 0.00000 -0.01589 -0.01617 -0.00103 D93 -0.06784 0.00123 0.00000 0.03902 0.03915 -0.02869 D94 3.09586 0.00070 0.00000 0.02743 0.02762 3.12348 D95 0.00207 -0.00004 0.00000 -0.00501 -0.00509 -0.00302 D96 -3.13008 -0.00027 0.00000 -0.00926 -0.00927 -3.13935 D97 3.06833 0.00157 0.00000 0.04109 0.04100 3.10933 D98 -0.06383 0.00134 0.00000 0.03684 0.03682 -0.02701 D99 -0.03123 0.00070 0.00000 0.02252 0.02255 -0.00868 D100 -3.14043 -0.00002 0.00000 0.00131 0.00136 -3.13907 D101 3.10081 0.00093 0.00000 0.02680 0.02677 3.12758 D102 -0.00839 0.00021 0.00000 0.00559 0.00558 -0.00281 D103 0.01022 -0.00035 0.00000 -0.00886 -0.00879 0.00143 D104 -3.11103 -0.00057 0.00000 -0.01880 -0.01878 -3.12981 D105 3.11941 0.00037 0.00000 0.01237 0.01241 3.13182 D106 -0.00185 0.00015 0.00000 0.00244 0.00243 0.00058 D107 0.04046 -0.00071 0.00000 -0.02280 -0.02280 0.01767 D108 -3.12321 -0.00019 0.00000 -0.01123 -0.01129 -3.13450 D109 -3.12134 -0.00049 0.00000 -0.01289 -0.01285 -3.13419 D110 -0.00183 0.00004 0.00000 -0.00132 -0.00135 -0.00318 Item Value Threshold Converged? Maximum Force 0.012788 0.000450 NO RMS Force 0.002572 0.000300 NO Maximum Displacement 0.674145 0.001800 NO RMS Displacement 0.153373 0.001200 NO Predicted change in Energy=-3.930526D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.255337 -0.132337 -0.329407 2 6 0 0.171153 -0.579305 1.008466 3 6 0 1.155012 -0.677219 1.999183 4 6 0 2.432550 -0.123340 2.056269 5 6 0 2.897903 -1.326335 -0.151266 6 6 0 1.886645 -1.364976 -0.890827 7 6 0 1.364417 -1.961293 -2.128237 8 8 0 1.040459 -1.357748 -3.127908 9 8 0 1.299922 -3.308682 -2.003784 10 6 0 0.829223 -3.998842 -3.174540 11 1 0 0.809444 -5.053758 -2.899228 12 1 0 -0.170664 -3.653067 -3.450448 13 1 0 1.506328 -3.833913 -4.016951 14 6 0 4.234278 -1.689324 0.247214 15 8 0 5.254951 -1.139384 -0.130324 16 8 0 4.231426 -2.754806 1.091630 17 6 0 5.534825 -3.227295 1.468704 18 1 0 5.353539 -4.095738 2.102891 19 1 0 6.114860 -3.510812 0.586505 20 1 0 6.083341 -2.457965 2.019778 21 1 0 3.131441 -0.684998 2.675622 22 6 0 2.852456 1.268834 1.819534 23 6 0 1.934115 2.322622 1.986052 24 6 0 2.346082 3.650661 1.893949 25 6 0 3.681859 3.953436 1.628846 26 6 0 4.605625 2.917150 1.461140 27 6 0 4.200660 1.589900 1.566934 28 1 0 4.928038 0.796780 1.427099 29 1 0 5.646949 3.144362 1.249491 30 1 0 4.004424 4.988874 1.559485 31 1 0 1.621751 4.448985 2.031448 32 1 0 0.895415 2.088660 2.197264 33 1 0 0.978804 -1.493845 2.699949 34 1 0 -0.663937 -1.258552 1.174910 35 1 0 -0.570585 -0.550930 -0.907444 36 6 0 0.610724 1.184092 -0.971428 37 6 0 1.880667 1.711710 -1.226593 38 6 0 2.028203 2.959613 -1.833824 39 6 0 0.913046 3.708791 -2.203963 40 6 0 -0.363083 3.191931 -1.969876 41 6 0 -0.507531 1.943523 -1.372005 42 1 0 -1.506718 1.549241 -1.201185 43 1 0 -1.246743 3.754146 -2.260367 44 1 0 1.034831 4.678872 -2.678600 45 1 0 3.029166 3.339015 -2.019564 46 1 0 2.763065 1.141032 -0.978351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413071 0.000000 3 C 2.555121 1.399674 0.000000 4 C 3.229828 2.533715 1.393608 0.000000 5 C 2.905258 3.055847 2.843141 2.556749 0.000000 6 C 2.120320 2.677220 3.059486 3.244233 1.253430 7 C 2.794803 3.629418 4.327619 4.693514 2.581311 8 O 3.154307 4.297820 5.173326 5.507938 3.508773 9 O 3.739500 4.218681 4.792634 5.283302 3.148819 10 C 4.834665 5.442777 6.156844 6.704591 4.534525 11 H 5.579552 5.974799 6.577837 7.176381 5.080023 12 H 4.724183 5.426487 6.349139 7.039860 5.070935 13 H 5.372580 6.134328 6.803088 7.177063 4.813309 14 C 4.311458 4.280261 3.684512 2.995198 1.440987 15 O 5.103912 5.239803 4.643048 3.712072 2.364543 16 O 4.970510 4.607118 3.821563 3.330330 2.315945 17 C 6.378476 5.999387 5.095788 4.427626 3.631983 18 H 6.900455 6.357688 5.415224 4.930953 4.333700 19 H 6.825466 6.640741 5.884301 5.214842 3.957910 20 H 6.700213 6.285387 5.240221 4.333599 4.017590 21 H 4.196142 3.399101 2.088995 1.089727 2.908117 22 C 3.650514 3.356014 2.588573 1.473266 3.258991 23 C 3.769147 3.533396 3.099390 2.497218 4.337269 24 C 4.860617 4.838079 4.490018 3.778479 5.409058 25 C 5.680612 5.766773 5.288201 4.285273 5.626666 26 C 5.606286 5.665215 5.011558 3.784312 4.850087 27 C 4.704018 4.610235 3.821340 2.510150 3.626819 28 H 5.077668 4.969590 4.090927 2.733119 3.334712 29 H 6.503780 6.626321 5.945083 4.654152 5.431989 30 H 6.621962 6.782493 6.357444 5.371435 6.635732 31 H 5.331907 5.332394 5.147509 4.643723 6.304532 32 H 3.424412 3.009291 2.785088 2.697334 4.603015 33 H 3.399134 2.085618 1.090414 2.099044 3.440993 34 H 2.091984 1.089246 2.079892 3.413757 3.801322 35 H 1.091556 2.054675 3.382619 4.240902 3.633658 36 C 1.507142 2.687521 3.547571 3.767676 3.493723 37 C 2.616706 3.628591 4.079116 3.801206 3.379470 38 C 3.868654 4.904201 5.355460 4.980053 4.685802 39 C 4.324443 5.409054 6.079643 5.928212 5.788413 40 C 3.758236 4.835095 5.747031 5.917468 5.861408 41 C 2.445030 3.534389 4.582274 4.966796 4.876388 42 H 2.586995 3.496929 4.720623 5.378324 5.363950 43 H 4.592342 5.610213 6.599181 6.870622 6.887503 44 H 5.410550 6.479878 7.112230 6.887224 6.776502 45 H 4.754055 5.717555 5.982718 5.381103 5.027252 46 H 2.886398 3.691207 3.841559 3.304058 2.605793 6 7 8 9 10 6 C 0.000000 7 C 1.469523 0.000000 8 O 2.391781 1.211841 0.000000 9 O 2.315364 1.354661 2.266522 0.000000 10 C 3.642902 2.352188 2.649938 1.438245 0.000000 11 H 4.336029 3.235083 3.710277 2.021801 1.090429 12 H 4.002441 2.639472 2.615213 2.091426 1.093371 13 H 4.001617 2.663472 2.671858 2.090769 1.093311 14 C 2.629015 3.735350 4.658527 4.037296 5.351325 15 O 3.460455 4.450107 5.176402 4.884461 6.085296 16 O 3.370424 4.383714 5.471612 4.299078 5.596679 17 C 4.727032 5.650933 6.695026 5.477152 6.655651 18 H 5.332801 6.194465 7.311669 5.823748 6.951986 19 H 4.966380 5.686611 6.646962 5.471204 6.505505 20 H 5.222883 6.302457 7.289706 6.308238 7.547251 21 H 3.838157 5.275259 6.205301 5.668775 7.106769 22 C 3.900744 5.313462 5.887227 6.162935 7.535426 23 C 4.677292 5.966897 6.363673 6.930554 8.234889 24 C 5.755230 6.973928 7.211648 8.044826 9.300824 25 C 6.152809 7.380395 7.603445 8.462150 9.718476 26 C 5.591173 6.869372 7.214189 7.854576 9.142302 27 C 4.486263 5.857434 6.380991 6.720150 8.067354 28 H 4.392727 5.739929 6.364225 6.464441 7.808544 29 H 6.249398 7.471067 7.787835 8.433399 9.685448 30 H 7.131650 8.299022 8.428307 9.426593 10.642929 31 H 6.512450 7.645970 7.789416 8.750318 9.954707 32 H 4.737768 5.944076 6.344779 6.851549 8.119011 33 H 3.706003 4.866065 5.829773 5.051916 6.388036 34 H 3.283910 3.939397 4.629153 4.261910 5.353170 35 H 2.588615 2.687693 2.859524 3.507985 4.357440 36 C 2.851704 3.435070 3.360956 4.661092 5.635978 37 C 3.094959 3.817122 3.707090 5.113279 6.124576 38 C 4.428471 4.974194 4.614098 6.312750 7.187153 39 C 5.330603 5.688525 5.151672 7.030980 7.768954 40 C 5.195289 5.437376 4.900056 6.710046 7.387830 41 C 4.112150 4.395869 4.046957 5.590321 6.351987 42 H 4.483737 4.628898 4.318675 5.667523 6.334980 43 H 6.156230 6.285050 5.667043 7.512316 8.078005 44 H 6.360018 6.671081 6.053321 8.020392 8.694306 45 H 4.970607 5.556659 5.219479 6.868946 7.747120 46 H 2.656285 3.592057 3.719122 4.795024 5.914499 11 12 13 14 15 11 H 0.000000 12 H 1.796216 0.000000 13 H 1.795265 1.779307 0.000000 14 C 5.740123 6.077212 5.497643 0.000000 15 O 6.538478 6.839527 6.034777 1.219320 0.000000 16 O 5.737777 6.388720 5.889671 1.359522 2.269441 17 C 6.689097 7.545326 6.832948 2.355592 2.644728 18 H 6.825525 7.845531 7.233398 3.238381 3.706345 19 H 6.532875 7.471616 6.521869 2.639986 2.622396 20 H 7.664774 8.394297 7.699635 2.674290 2.654774 21 H 7.453636 7.565848 7.572792 2.849927 3.548111 22 C 8.149588 7.819019 7.868585 3.623854 3.920898 23 C 8.918622 8.348322 8.609411 4.940649 5.243327 24 C 10.054984 9.393670 9.574068 5.898513 5.958500 25 C 10.482546 9.924719 9.861580 5.835650 5.613030 26 C 9.846785 9.492333 9.229950 4.778192 4.405661 27 C 8.693972 8.471794 8.237533 3.534982 3.382485 28 H 8.361144 8.341964 7.923957 2.837982 2.506226 29 H 10.383761 10.106388 9.673493 5.134658 4.517524 30 H 11.443011 10.826539 10.732134 6.809788 6.478798 31 H 10.736551 9.945209 10.256844 6.905622 7.007372 32 H 8.774722 8.124075 8.606192 5.405910 5.902837 33 H 6.637202 6.618981 7.132387 4.080715 5.140187 34 H 5.759604 5.231726 6.188534 5.003869 6.062267 35 H 5.113428 4.031136 4.976000 5.071084 5.906528 36 C 6.531973 5.491285 5.937818 4.782442 5.260688 37 C 7.051013 6.159084 6.219337 4.390742 4.551520 38 C 8.175242 7.153742 7.154746 5.550685 5.487767 39 C 8.790699 7.544872 7.780185 6.795476 6.830587 40 C 8.380329 7.005934 7.552993 7.062426 7.328475 41 C 7.282086 5.979567 6.665593 6.189039 6.652239 42 H 7.200525 5.823077 6.781249 6.748718 7.354972 43 H 9.067261 7.578986 8.260970 8.121633 8.411644 44 H 9.737740 8.454004 8.630238 7.703945 7.625958 45 H 8.725802 7.821480 7.599966 5.645774 5.345970 46 H 6.773613 6.140148 5.963435 3.417220 3.482664 16 17 18 19 20 16 O 0.000000 17 C 1.436760 0.000000 18 H 2.019873 1.090528 0.000000 19 H 2.091416 1.093205 1.794762 0.000000 20 H 2.092646 1.093810 1.794942 1.778693 0.000000 21 H 2.828975 3.700835 4.110826 4.609818 3.505319 22 C 4.315215 5.247224 5.925735 5.916811 4.936370 23 C 5.644280 6.635837 7.273338 7.312065 6.330183 24 C 6.725195 7.593101 8.312349 8.197548 7.162280 25 C 6.752121 7.417683 8.234587 7.919657 6.857551 26 C 5.696284 6.214312 7.081795 6.660441 5.602463 27 C 4.370736 4.999501 5.826050 5.535582 4.487178 28 H 3.634773 4.069779 4.957265 4.546481 3.504192 29 H 6.068674 6.376412 7.296123 6.704463 5.671847 30 H 7.761121 8.357978 9.200303 8.811657 7.745268 31 H 7.719343 8.634471 9.324357 9.253878 8.222644 32 H 5.984192 7.093257 7.624340 7.822483 6.900571 33 H 3.841388 5.027737 5.124903 5.908796 5.239128 34 H 5.119599 6.510523 6.717201 7.167356 6.904938 35 H 5.649130 7.077078 7.531469 7.462437 7.515328 36 C 5.734161 7.047080 7.734490 7.400324 7.222287 37 C 5.554276 6.709043 7.541402 6.963508 6.751858 38 C 6.787272 7.840977 8.736908 8.026528 7.787461 39 C 7.978136 9.108161 9.958797 9.325676 9.088499 40 C 8.114556 9.370998 10.118168 9.665692 9.454896 41 C 7.113473 8.444942 9.104928 8.800090 8.620724 42 H 7.530479 8.917787 9.478704 9.321396 9.167405 43 H 9.143997 10.422867 11.145511 10.727418 10.518560 44 H 8.927061 9.997877 10.886123 10.175389 9.924549 45 H 6.946913 7.846194 8.813222 7.951932 7.697353 46 H 4.649566 5.723025 6.605177 5.943312 5.741585 21 22 23 24 25 21 H 0.000000 22 C 2.151320 0.000000 23 C 3.309814 1.407674 0.000000 24 C 4.475012 2.436196 1.393516 0.000000 25 C 4.786833 2.816267 2.416973 1.395082 0.000000 26 C 4.077212 2.432899 2.786747 2.414725 1.398341 27 C 2.747285 1.408739 2.418629 2.791618 2.420597 28 H 2.642393 2.164459 3.406493 3.876736 3.399726 29 H 4.798502 3.413466 3.873359 3.401087 2.158724 30 H 5.848135 3.902994 3.402505 2.157031 1.086735 31 H 5.389982 3.416563 2.149663 1.086684 2.156781 32 H 3.594693 2.155181 1.085471 2.153202 3.400700 33 H 2.299711 3.452260 3.998461 5.383774 6.174677 34 H 4.121407 4.378155 4.498070 5.803241 6.801237 35 H 5.153769 4.739742 4.785723 5.831648 6.693681 36 C 4.811287 3.580784 3.434283 4.160026 4.884932 37 C 4.747202 3.227910 3.270651 3.703232 4.052550 38 C 5.902154 4.109155 3.873766 3.804588 3.963880 39 C 6.930873 5.089521 4.529931 4.341642 4.734617 40 C 6.987340 5.328942 4.656413 4.741219 5.467380 41 C 6.044379 4.683016 4.169160 4.660889 5.531351 42 H 6.444686 5.310910 4.753518 5.370278 6.380483 43 H 7.952263 6.294903 5.495380 5.493401 6.281466 44 H 7.863496 5.930037 5.302793 4.866704 5.107554 45 H 6.184489 4.365266 4.275178 3.984886 3.756916 46 H 4.101415 2.802229 3.297119 3.836955 3.943510 26 27 28 29 30 26 C 0.000000 27 C 1.391683 0.000000 28 H 2.145012 1.085206 0.000000 29 H 1.086635 2.146829 2.461608 0.000000 30 H 2.159434 3.404642 4.294676 2.489219 0.000000 31 H 3.402245 3.878261 4.963403 4.302990 2.488245 32 H 3.872200 3.401577 4.303971 4.958816 4.299296 33 H 5.843403 4.601474 4.739574 6.738574 7.244356 34 H 6.729540 5.650811 5.963068 7.695356 7.808446 35 H 6.665653 5.785368 6.123829 7.547535 7.596439 36 C 4.987997 4.415383 4.954003 5.842833 5.692020 37 C 4.012779 3.633318 4.143145 4.729521 4.797123 38 C 4.183503 4.261554 4.870371 4.757761 4.420170 39 C 5.262586 5.433026 6.146916 5.886830 5.035750 40 C 6.044455 5.991935 6.728459 6.818143 5.895805 41 C 5.926131 5.561428 6.220564 6.796461 6.182681 42 H 6.805872 6.343367 6.991435 7.728207 7.058687 43 H 6.985728 7.000457 7.776333 7.759764 6.609886 44 H 5.743839 6.130970 6.861812 6.249501 5.184203 45 H 3.844280 4.158698 4.684886 4.192540 4.059896 46 H 3.535639 2.957472 3.254506 4.158533 4.773623 31 32 33 34 35 31 H 0.000000 32 H 2.475115 0.000000 33 H 6.014774 3.618562 0.000000 34 H 6.207576 3.831529 2.253821 0.000000 35 H 6.200207 4.330797 4.037695 2.201282 0.000000 36 C 4.549612 3.307552 4.559150 3.492569 2.099973 37 C 4.263162 3.582682 5.148464 4.589628 3.351124 38 C 4.162182 4.276849 6.441245 5.838923 4.464952 39 C 4.357620 4.689982 7.149832 6.211131 4.693330 40 C 4.640080 4.490666 6.750143 5.457746 3.896258 41 C 4.732301 3.837838 5.532224 4.094450 2.538127 42 H 5.352172 4.196507 5.536881 3.773567 2.318048 43 H 5.208718 5.218540 7.556402 6.104747 4.563033 44 H 4.752039 5.522924 8.187453 7.279311 5.750234 45 H 4.429847 4.888550 7.059343 6.706810 5.415413 46 H 4.615630 3.804030 4.863750 4.705197 3.739116 36 37 38 39 40 36 C 0.000000 37 C 1.398658 0.000000 38 C 2.430113 1.395622 0.000000 39 C 2.825711 2.424845 1.393501 0.000000 40 C 2.444712 2.788896 2.406394 1.396584 0.000000 41 C 1.409855 2.403825 2.770500 2.413787 1.391704 42 H 2.160945 3.391375 3.858115 3.394772 2.144112 43 H 3.422970 3.875685 3.396836 2.161002 1.086888 44 H 3.912517 3.409959 2.157843 1.086817 2.160428 45 H 3.404577 2.143823 1.086449 2.156085 3.395800 46 H 2.152782 1.079779 2.139881 3.393829 3.868088 41 42 43 44 45 41 C 0.000000 42 H 1.087663 0.000000 43 H 2.148017 2.459890 0.000000 44 H 3.401208 4.293812 2.497122 0.000000 45 H 3.856807 4.944419 4.302758 2.491369 0.000000 46 H 3.390539 4.295036 4.954845 4.288817 2.446643 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.173016 1.526166 1.264209 2 6 0 -0.302008 0.642324 2.359177 3 6 0 -0.243429 -0.755090 2.412928 4 6 0 0.219295 -1.673010 1.471943 5 6 0 -1.476891 -0.653236 -0.146691 6 6 0 -1.610061 0.581349 0.024057 7 6 0 -2.430758 1.734972 -0.369783 8 8 0 -2.045521 2.706640 -0.982980 9 8 0 -3.708242 1.560165 0.045650 10 6 0 -4.608804 2.621560 -0.316259 11 1 0 -5.571273 2.342574 0.113690 12 1 0 -4.265204 3.575514 0.092849 13 1 0 -4.684079 2.708659 -1.403493 14 6 0 -1.833079 -1.938022 -0.693407 15 8 0 -1.453745 -2.375808 -1.766343 16 8 0 -2.679512 -2.613188 0.128785 17 6 0 -3.144659 -3.870657 -0.387638 18 1 0 -3.834276 -4.253428 0.365466 19 1 0 -3.658067 -3.731711 -1.342730 20 1 0 -2.311333 -4.564259 -0.532223 21 1 0 -0.236386 -2.659456 1.554301 22 6 0 1.490543 -1.678613 0.727355 23 6 0 2.615874 -1.009216 1.244157 24 6 0 3.857722 -1.112844 0.620490 25 6 0 4.000137 -1.882591 -0.534266 26 6 0 2.891179 -2.553369 -1.059267 27 6 0 1.652680 -2.463998 -0.430845 28 1 0 0.799956 -2.984591 -0.854541 29 1 0 2.992509 -3.150990 -1.961130 30 1 0 4.968829 -1.966035 -1.019720 31 1 0 4.714770 -0.592379 1.039378 32 1 0 2.507702 -0.413917 2.145359 33 1 0 -0.868112 -1.181032 3.198641 34 1 0 -0.867186 1.072746 3.184869 35 1 0 -0.652205 2.477260 1.503570 36 6 0 0.938284 1.832605 0.293341 37 6 0 1.306061 1.127525 -0.857245 38 6 0 2.372937 1.555884 -1.648474 39 6 0 3.095572 2.699129 -1.312862 40 6 0 2.733961 3.424021 -0.175226 41 6 0 1.664283 2.999641 0.607417 42 1 0 1.388475 3.576672 1.487177 43 1 0 3.276648 4.324820 0.099324 44 1 0 3.923856 3.028666 -1.934570 45 1 0 2.630815 0.986056 -2.536824 46 1 0 0.745770 0.255193 -1.158961 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2469484 0.1970013 0.1346557 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2297.1733217649 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.21D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998863 0.015929 0.004357 0.044727 Ang= 5.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.11616615 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.004077892 -0.002345633 -0.006117259 2 6 0.001518230 -0.000219639 0.003435020 3 6 -0.001356625 0.002387966 0.000338128 4 6 0.000964366 0.000869260 -0.002287777 5 6 -0.000218460 -0.003890395 0.005098151 6 6 -0.005165468 0.003942154 0.001603995 7 6 0.003440648 -0.001413839 -0.001695736 8 8 -0.001348889 0.000623060 0.001092254 9 8 -0.000203942 0.000835690 -0.000058533 10 6 -0.000141889 -0.000081548 -0.000001878 11 1 0.000049421 0.000027304 0.000017175 12 1 0.000026369 -0.000017714 -0.000005537 13 1 0.000006268 0.000057444 0.000032944 14 6 0.001018922 -0.003261289 -0.005114459 15 8 -0.000191537 0.002370552 0.001427112 16 8 -0.000929768 0.001031772 -0.000052463 17 6 -0.000302868 0.000284594 0.000144530 18 1 0.000001615 0.000019820 0.000084863 19 1 -0.000048972 0.000055171 -0.000036433 20 1 0.000075719 -0.000016603 0.000017015 21 1 0.001201157 -0.000666334 -0.001263486 22 6 -0.002812637 -0.000512892 -0.000281915 23 6 -0.000615744 -0.000038033 -0.002057200 24 6 -0.000285801 -0.000336138 0.000278195 25 6 0.000159823 -0.000040786 -0.000030569 26 6 -0.000185483 0.000183680 -0.000266286 27 6 0.000491251 -0.000155202 0.001415451 28 1 -0.000106780 -0.000332955 0.000016381 29 1 0.000076754 -0.000011440 0.000138490 30 1 0.000008845 0.000003902 -0.000035024 31 1 0.000021710 -0.000122666 -0.000053352 32 1 0.000186368 0.000111074 0.000399262 33 1 0.000279412 0.000476804 0.000511224 34 1 0.000227843 -0.000468736 -0.000364621 35 1 0.000133049 -0.000986064 0.000323276 36 6 -0.002041384 0.002597331 0.003195979 37 6 0.000370818 -0.000600584 0.000173351 38 6 0.000030955 0.000032462 -0.000407294 39 6 -0.000172725 -0.000066673 0.000196029 40 6 0.000582600 0.000539159 -0.000018510 41 6 0.000205198 -0.000304943 -0.000081507 42 1 0.000089602 -0.000158996 -0.000105181 43 1 0.000031831 0.000114100 -0.000016658 44 1 -0.000034171 -0.000041917 -0.000081265 45 1 -0.000063923 0.000090604 -0.000088012 46 1 0.000950403 -0.000562888 0.000582130 ------------------------------------------------------------------- Cartesian Forces: Max 0.006117259 RMS 0.001446202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003849222 RMS 0.000874472 Search for a saddle point. Step number 17 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02888 0.00285 0.00468 0.01046 0.01181 Eigenvalues --- 0.01202 0.01208 0.01533 0.01548 0.01690 Eigenvalues --- 0.01791 0.01898 0.01923 0.01972 0.02067 Eigenvalues --- 0.02076 0.02117 0.02122 0.02132 0.02134 Eigenvalues --- 0.02142 0.02150 0.02151 0.02153 0.02155 Eigenvalues --- 0.02157 0.02159 0.02165 0.02217 0.02298 Eigenvalues --- 0.02315 0.02364 0.02876 0.04658 0.04920 Eigenvalues --- 0.05279 0.05401 0.05810 0.06731 0.07652 Eigenvalues --- 0.07854 0.09060 0.09364 0.10163 0.10172 Eigenvalues --- 0.10637 0.10643 0.14657 0.15601 0.15834 Eigenvalues --- 0.15970 0.15996 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16020 0.16027 Eigenvalues --- 0.16045 0.16959 0.19775 0.21998 0.22001 Eigenvalues --- 0.22003 0.22018 0.22833 0.23235 0.23493 Eigenvalues --- 0.24114 0.24843 0.24903 0.24978 0.25000 Eigenvalues --- 0.25008 0.25032 0.25038 0.26056 0.30320 Eigenvalues --- 0.31466 0.32225 0.33248 0.34331 0.34423 Eigenvalues --- 0.34443 0.34447 0.34453 0.34455 0.34754 Eigenvalues --- 0.34758 0.34777 0.34778 0.34866 0.34957 Eigenvalues --- 0.35112 0.35149 0.35152 0.35175 0.35181 Eigenvalues --- 0.35182 0.35188 0.35217 0.35413 0.35511 Eigenvalues --- 0.37335 0.39798 0.40040 0.41407 0.41596 Eigenvalues --- 0.41835 0.42057 0.43262 0.45302 0.45310 Eigenvalues --- 0.45876 0.46324 0.46401 0.46461 0.46613 Eigenvalues --- 0.46825 0.54142 0.55128 0.55405 0.64244 Eigenvalues --- 0.96758 0.97837 Eigenvectors required to have negative eigenvalues: R9 R2 D25 D28 D6 1 -0.63133 -0.52681 0.17713 0.16851 -0.16570 D39 D5 D40 A21 D37 1 0.16331 -0.16086 0.15014 -0.10102 0.09410 RFO step: Lambda0=2.103541717D-04 Lambda=-2.62119245D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14477838 RMS(Int)= 0.00473049 Iteration 2 RMS(Cart)= 0.00885222 RMS(Int)= 0.00025801 Iteration 3 RMS(Cart)= 0.00003234 RMS(Int)= 0.00025770 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67032 0.00118 0.00000 0.00201 0.00156 2.67188 R2 4.00682 -0.00385 0.00000 -0.07121 -0.07089 3.93593 R3 2.06274 0.00011 0.00000 0.00064 0.00064 2.06338 R4 2.84809 -0.00000 0.00000 0.00728 0.00728 2.85537 R5 2.64500 -0.00280 0.00000 0.00442 0.00414 2.64914 R6 2.05838 0.00006 0.00000 -0.00028 -0.00028 2.05809 R7 2.63354 -0.00176 0.00000 -0.01402 -0.01385 2.61968 R8 2.06058 -0.00007 0.00000 -0.00103 -0.00103 2.05955 R9 4.83155 -0.00104 0.00000 0.08874 0.08868 4.92024 R10 2.05929 0.00040 0.00000 0.00162 0.00162 2.06090 R11 2.78407 -0.00198 0.00000 -0.01018 -0.01018 2.77389 R12 2.36864 -0.00037 0.00000 -0.00594 -0.00573 2.36291 R13 2.72307 -0.00145 0.00000 -0.01204 -0.01204 2.71103 R14 2.77700 -0.00014 0.00000 -0.00180 -0.00180 2.77519 R15 2.29005 -0.00023 0.00000 -0.00050 -0.00050 2.28955 R16 2.55994 -0.00081 0.00000 -0.00306 -0.00306 2.55688 R17 2.71789 -0.00001 0.00000 0.00054 0.00054 2.71843 R18 2.06061 -0.00002 0.00000 -0.00015 -0.00015 2.06047 R19 2.06617 -0.00003 0.00000 -0.00029 -0.00029 2.06588 R20 2.06606 -0.00001 0.00000 -0.00006 -0.00006 2.06599 R21 2.30418 0.00047 0.00000 0.00191 0.00191 2.30609 R22 2.56912 -0.00097 0.00000 -0.00205 -0.00205 2.56707 R23 2.71508 -0.00031 0.00000 -0.00130 -0.00130 2.71378 R24 2.06080 0.00003 0.00000 0.00012 0.00012 2.06092 R25 2.06586 -0.00001 0.00000 -0.00002 -0.00002 2.06584 R26 2.06700 0.00003 0.00000 0.00034 0.00034 2.06734 R27 2.66012 -0.00018 0.00000 -0.00212 -0.00209 2.65803 R28 2.66213 -0.00015 0.00000 0.00205 0.00205 2.66418 R29 2.63336 -0.00043 0.00000 -0.00200 -0.00198 2.63138 R30 2.05124 -0.00012 0.00000 -0.00172 -0.00172 2.04953 R31 2.63632 0.00028 0.00000 -0.00018 -0.00019 2.63613 R32 2.05354 -0.00011 0.00000 -0.00053 -0.00053 2.05300 R33 2.64248 0.00003 0.00000 0.00007 0.00004 2.64253 R34 2.05363 0.00001 0.00000 0.00011 0.00011 2.05375 R35 2.62990 0.00006 0.00000 -0.00057 -0.00059 2.62931 R36 2.05344 0.00004 0.00000 0.00019 0.00019 2.05363 R37 2.05074 0.00017 0.00000 -0.00179 -0.00179 2.04895 R38 2.64308 0.00065 0.00000 -0.00125 -0.00125 2.64184 R39 2.66424 -0.00045 0.00000 -0.00114 -0.00115 2.66309 R40 2.63734 0.00022 0.00000 0.00141 0.00142 2.63877 R41 2.04049 0.00121 0.00000 0.00203 0.00203 2.04251 R42 2.63334 -0.00003 0.00000 -0.00135 -0.00135 2.63199 R43 2.05309 -0.00001 0.00000 -0.00028 -0.00028 2.05281 R44 2.63916 -0.00017 0.00000 -0.00103 -0.00104 2.63812 R45 2.05379 -0.00001 0.00000 -0.00005 -0.00005 2.05374 R46 2.62994 0.00060 0.00000 0.00197 0.00196 2.63190 R47 2.05392 0.00004 0.00000 0.00023 0.00023 2.05415 R48 2.05539 -0.00004 0.00000 -0.00030 -0.00030 2.05509 A1 1.68368 0.00182 0.00000 -0.00358 -0.00401 1.67966 A2 1.91240 0.00030 0.00000 0.01201 0.01218 1.92458 A3 2.33734 -0.00353 0.00000 -0.02006 -0.02005 2.31729 A4 1.79157 -0.00095 0.00000 -0.00871 -0.00869 1.78288 A5 1.78603 -0.00006 0.00000 0.01073 0.01105 1.79708 A6 1.86272 0.00260 0.00000 0.00834 0.00830 1.87102 A7 2.27891 -0.00138 0.00000 -0.01324 -0.01398 2.26493 A8 1.96882 0.00054 0.00000 0.00762 0.00784 1.97666 A9 1.96831 0.00081 0.00000 0.00585 0.00626 1.97456 A10 2.27256 -0.00105 0.00000 -0.00675 -0.00655 2.26601 A11 1.97544 0.00110 0.00000 0.00674 0.00644 1.98188 A12 2.00365 -0.00011 0.00000 -0.00312 -0.00315 2.00050 A13 1.51525 0.00177 0.00000 -0.02848 -0.02838 1.48686 A14 1.98927 -0.00003 0.00000 0.00743 0.00673 1.99600 A15 2.25269 -0.00152 0.00000 0.00217 0.00251 2.25519 A16 1.70266 -0.00041 0.00000 -0.01428 -0.01377 1.68889 A17 1.82761 -0.00134 0.00000 0.01359 0.01308 1.84070 A18 1.97749 0.00149 0.00000 0.00131 0.00122 1.97871 A19 1.95746 -0.00137 0.00000 -0.01501 -0.01573 1.94173 A20 1.61937 0.00135 0.00000 -0.01803 -0.01831 1.60106 A21 2.69894 0.00021 0.00000 0.03777 0.03793 2.73687 A22 2.03373 0.00003 0.00000 0.00105 0.00096 2.03469 A23 1.75733 0.00075 0.00000 -0.00741 -0.00743 1.74990 A24 2.49154 -0.00081 0.00000 0.00588 0.00589 2.49743 A25 2.19879 -0.00107 0.00000 -0.00819 -0.00880 2.18999 A26 1.92109 0.00055 0.00000 0.00190 0.00128 1.92236 A27 2.16328 0.00052 0.00000 0.00671 0.00608 2.16936 A28 2.00213 0.00010 0.00000 0.00073 0.00073 2.00286 A29 1.83863 -0.00004 0.00000 -0.00074 -0.00074 1.83789 A30 1.93152 0.00005 0.00000 0.00029 0.00029 1.93181 A31 1.93065 -0.00009 0.00000 -0.00096 -0.00096 1.92969 A32 1.93165 0.00004 0.00000 0.00106 0.00106 1.93271 A33 1.93020 0.00004 0.00000 0.00032 0.00032 1.93052 A34 1.90098 0.00001 0.00000 0.00003 0.00003 1.90101 A35 2.18594 -0.00027 0.00000 0.00402 0.00307 2.18901 A36 1.94683 -0.00127 0.00000 -0.00876 -0.00971 1.93711 A37 2.15022 0.00159 0.00000 0.00621 0.00526 2.15548 A38 2.00296 -0.00007 0.00000 -0.00138 -0.00138 2.00158 A39 1.83766 0.00002 0.00000 0.00024 0.00024 1.83789 A40 1.93353 -0.00013 0.00000 -0.00013 -0.00013 1.93340 A41 1.93462 0.00011 0.00000 0.00095 0.00095 1.93557 A42 1.92940 0.00008 0.00000 0.00067 0.00067 1.93007 A43 1.92889 -0.00006 0.00000 -0.00108 -0.00108 1.92781 A44 1.89959 -0.00002 0.00000 -0.00062 -0.00062 1.89897 A45 2.09723 0.00037 0.00000 0.00690 0.00674 2.10396 A46 2.11408 -0.00081 0.00000 -0.00827 -0.00840 2.10568 A47 2.06570 0.00045 0.00000 -0.00164 -0.00170 2.06400 A48 2.10918 -0.00019 0.00000 0.00128 0.00119 2.11037 A49 2.07823 0.00018 0.00000 -0.00024 -0.00043 2.07780 A50 2.09574 0.00001 0.00000 -0.00132 -0.00151 2.09423 A51 2.09723 0.00002 0.00000 0.00036 0.00040 2.09763 A52 2.08829 -0.00007 0.00000 -0.00048 -0.00050 2.08779 A53 2.09766 0.00005 0.00000 0.00012 0.00010 2.09775 A54 2.08804 0.00007 0.00000 -0.00024 -0.00027 2.08777 A55 2.09800 -0.00002 0.00000 -0.00003 -0.00004 2.09796 A56 2.09713 -0.00005 0.00000 0.00020 0.00019 2.09732 A57 2.10067 -0.00010 0.00000 -0.00086 -0.00091 2.09976 A58 2.09609 0.00007 0.00000 0.00026 0.00026 2.09635 A59 2.08642 0.00002 0.00000 0.00058 0.00058 2.08700 A60 2.10537 -0.00025 0.00000 0.00080 0.00079 2.10616 A61 2.09209 -0.00019 0.00000 -0.00183 -0.00183 2.09026 A62 2.08538 0.00043 0.00000 0.00087 0.00087 2.08625 A63 2.24121 -0.00327 0.00000 -0.01039 -0.01040 2.23081 A64 1.98723 0.00277 0.00000 0.00925 0.00924 1.99646 A65 2.05459 0.00050 0.00000 0.00103 0.00103 2.05563 A66 2.10908 -0.00031 0.00000 -0.00001 -0.00005 2.10903 A67 2.09518 0.00008 0.00000 -0.00075 -0.00083 2.09436 A68 2.07855 0.00023 0.00000 0.00130 0.00122 2.07977 A69 2.10795 -0.00010 0.00000 -0.00013 -0.00012 2.10782 A70 2.07605 0.00019 0.00000 0.00110 0.00108 2.07713 A71 2.09918 -0.00009 0.00000 -0.00094 -0.00095 2.09822 A72 2.08030 0.00020 0.00000 -0.00020 -0.00020 2.08010 A73 2.10157 -0.00007 0.00000 0.00067 0.00067 2.10224 A74 2.10126 -0.00013 0.00000 -0.00043 -0.00043 2.10082 A75 2.09304 0.00019 0.00000 0.00098 0.00096 2.09401 A76 2.10211 -0.00021 0.00000 -0.00118 -0.00118 2.10093 A77 2.08799 0.00002 0.00000 0.00016 0.00017 2.08816 A78 2.12108 -0.00048 0.00000 -0.00148 -0.00149 2.11960 A79 2.08147 0.00012 0.00000 0.00089 0.00089 2.08236 A80 2.08059 0.00037 0.00000 0.00063 0.00063 2.08122 D1 0.90312 0.00044 0.00000 0.06646 0.06648 0.96960 D2 -1.81800 0.00025 0.00000 0.06341 0.06370 -1.75430 D3 2.75168 0.00021 0.00000 0.05821 0.05806 2.80974 D4 0.03057 0.00002 0.00000 0.05517 0.05527 0.08584 D5 -1.08746 0.00048 0.00000 0.06549 0.06539 -1.02207 D6 2.47461 0.00029 0.00000 0.06244 0.06260 2.53721 D7 -0.90219 -0.00009 0.00000 -0.02501 -0.02487 -0.92706 D8 2.26786 0.00086 0.00000 -0.01361 -0.01341 2.25445 D9 -2.85304 -0.00072 0.00000 -0.03471 -0.03464 -2.88769 D10 0.31701 0.00023 0.00000 -0.02330 -0.02319 0.29382 D11 1.50072 -0.00319 0.00000 -0.04434 -0.04429 1.45644 D12 -1.61240 -0.00223 0.00000 -0.03294 -0.03283 -1.64523 D13 1.41992 0.00024 0.00000 0.03592 0.03576 1.45568 D14 -1.74096 0.00009 0.00000 0.02864 0.02849 -1.71247 D15 -0.53052 -0.00028 0.00000 0.04174 0.04193 -0.48859 D16 2.59178 -0.00042 0.00000 0.03446 0.03465 2.62644 D17 -2.40576 -0.00005 0.00000 0.04444 0.04440 -2.36135 D18 0.71655 -0.00020 0.00000 0.03716 0.03713 0.75368 D19 0.25444 -0.00067 0.00000 -0.02399 -0.02359 0.23086 D20 -2.60167 -0.00044 0.00000 -0.01004 -0.00942 -2.61109 D21 2.97565 -0.00053 0.00000 -0.02061 -0.02050 2.95516 D22 0.11954 -0.00030 0.00000 -0.00666 -0.00633 0.11321 D23 -0.99617 0.00042 0.00000 -0.00800 -0.00721 -1.00338 D24 -2.68665 0.00009 0.00000 0.02021 0.02064 -2.66601 D25 0.86105 -0.00013 0.00000 -0.01356 -0.01327 0.84778 D26 1.85623 0.00034 0.00000 -0.02085 -0.02024 1.83598 D27 0.16575 0.00001 0.00000 0.00736 0.00761 0.17336 D28 -2.56973 -0.00022 0.00000 -0.02642 -0.02631 -2.59604 D29 0.61542 0.00134 0.00000 0.03985 0.03941 0.65483 D30 -2.44363 0.00024 0.00000 0.01010 0.01132 -2.43231 D31 2.60121 0.00153 0.00000 0.04395 0.04346 2.64467 D32 -0.45784 0.00042 0.00000 0.01420 0.01537 -0.44247 D33 -1.64732 0.00260 0.00000 0.04402 0.04336 -1.60397 D34 1.57681 0.00150 0.00000 0.01427 0.01527 1.59208 D35 0.42210 -0.00131 0.00000 -0.08152 -0.08147 0.34062 D36 -2.84073 -0.00118 0.00000 -0.11094 -0.11089 -2.95162 D37 2.13260 -0.00067 0.00000 -0.10730 -0.10746 2.02514 D38 -1.13023 -0.00054 0.00000 -0.13671 -0.13688 -1.26711 D39 -2.31560 -0.00126 0.00000 -0.11626 -0.11615 -2.43175 D40 0.70476 -0.00113 0.00000 -0.14568 -0.14556 0.55919 D41 0.20943 -0.00087 0.00000 -0.01265 -0.01226 0.19717 D42 -2.97839 -0.00236 0.00000 -0.03159 -0.03147 -3.00986 D43 -3.12563 0.00168 0.00000 0.04202 0.04261 -3.08302 D44 -0.03027 0.00018 0.00000 0.02307 0.02340 -0.00687 D45 -1.79261 0.00308 0.00000 0.15808 0.15827 -1.63434 D46 1.36951 0.00029 0.00000 0.07858 0.07884 1.44835 D47 1.52822 0.00084 0.00000 0.10847 0.10821 1.63643 D48 -1.59285 -0.00196 0.00000 0.02897 0.02878 -1.56406 D49 1.06431 -0.00197 0.00000 0.09151 0.09152 1.15584 D50 -2.08459 -0.00067 0.00000 0.15554 0.15532 -1.92927 D51 -2.03519 -0.00060 0.00000 0.10868 0.10890 -1.92629 D52 1.09909 0.00070 0.00000 0.17271 0.17270 1.27179 D53 -3.11744 -0.00068 0.00000 -0.03837 -0.03858 3.12716 D54 0.01702 0.00058 0.00000 0.02402 0.02423 0.04124 D55 -3.11268 -0.00007 0.00000 0.00425 0.00425 -3.10844 D56 -1.02424 -0.00002 0.00000 0.00522 0.00522 -1.01902 D57 1.08426 -0.00004 0.00000 0.00481 0.00481 1.08907 D58 3.07833 0.00171 0.00000 0.06178 0.06180 3.14012 D59 -0.04323 -0.00100 0.00000 -0.01578 -0.01580 -0.05902 D60 -3.10156 -0.00005 0.00000 0.01171 0.01171 -3.08985 D61 -1.01532 -0.00001 0.00000 0.01259 0.01259 -1.00273 D62 1.09541 -0.00005 0.00000 0.01236 0.01236 1.10777 D63 3.03153 0.00002 0.00000 -0.01356 -0.01367 3.01786 D64 -0.10065 0.00024 0.00000 0.01968 0.01959 -0.08106 D65 0.00786 -0.00002 0.00000 0.01553 0.01553 0.02339 D66 -3.12433 0.00020 0.00000 0.04877 0.04880 -3.07553 D67 -3.04265 -0.00016 0.00000 0.00728 0.00716 -3.03549 D68 0.12721 -0.00011 0.00000 0.01378 0.01368 0.14089 D69 -0.02016 -0.00003 0.00000 -0.02102 -0.02100 -0.04117 D70 -3.13348 0.00001 0.00000 -0.01452 -0.01449 3.13522 D71 0.00420 0.00007 0.00000 0.00066 0.00063 0.00483 D72 -3.13552 0.00004 0.00000 0.00316 0.00315 -3.13237 D73 3.13629 -0.00015 0.00000 -0.03290 -0.03293 3.10335 D74 -0.00343 -0.00017 0.00000 -0.03040 -0.03042 -0.03385 D75 -0.00419 -0.00006 0.00000 -0.01171 -0.01171 -0.01590 D76 -3.13875 -0.00003 0.00000 -0.00055 -0.00054 -3.13930 D77 3.13551 -0.00004 0.00000 -0.01422 -0.01424 3.12128 D78 0.00095 -0.00001 0.00000 -0.00306 -0.00307 -0.00212 D79 -0.00811 0.00000 0.00000 0.00623 0.00624 -0.00187 D80 3.13627 0.00008 0.00000 0.01654 0.01653 -3.13038 D81 3.12645 -0.00003 0.00000 -0.00493 -0.00492 3.12154 D82 -0.01235 0.00005 0.00000 0.00539 0.00537 -0.00698 D83 0.02052 0.00004 0.00000 0.01038 0.01036 0.03088 D84 3.13395 -0.00002 0.00000 0.00386 0.00381 3.13776 D85 -3.12385 -0.00004 0.00000 0.00012 0.00012 -3.12373 D86 -0.01042 -0.00010 0.00000 -0.00640 -0.00642 -0.01684 D87 -3.14029 -0.00020 0.00000 -0.01909 -0.01906 3.12383 D88 0.03082 -0.00021 0.00000 -0.04058 -0.04055 -0.00972 D89 0.02123 -0.00007 0.00000 -0.01164 -0.01165 0.00958 D90 -3.09084 -0.00008 0.00000 -0.03313 -0.03313 -3.12397 D91 3.12998 0.00010 0.00000 0.01395 0.01399 -3.13921 D92 -0.00103 0.00006 0.00000 0.00935 0.00938 0.00835 D93 -0.02869 -0.00007 0.00000 0.00736 0.00735 -0.02134 D94 3.12348 -0.00011 0.00000 0.00275 0.00274 3.12623 D95 -0.00302 0.00015 0.00000 0.00656 0.00657 0.00355 D96 -3.13935 0.00007 0.00000 -0.00257 -0.00258 3.14125 D97 3.10933 0.00017 0.00000 0.02781 0.02784 3.13716 D98 -0.02701 0.00008 0.00000 0.01868 0.01869 -0.00832 D99 -0.00868 -0.00008 0.00000 0.00328 0.00328 -0.00540 D100 -3.13907 -0.00003 0.00000 -0.00005 -0.00005 -3.13913 D101 3.12758 0.00001 0.00000 0.01254 0.01254 3.14012 D102 -0.00281 0.00006 0.00000 0.00921 0.00921 0.00640 D103 0.00143 -0.00007 0.00000 -0.00758 -0.00758 -0.00615 D104 -3.12981 0.00004 0.00000 -0.00320 -0.00319 -3.13301 D105 3.13182 -0.00012 0.00000 -0.00424 -0.00424 3.12758 D106 0.00058 -0.00001 0.00000 0.00014 0.00015 0.00072 D107 0.01767 0.00014 0.00000 0.00221 0.00222 0.01988 D108 -3.13450 0.00018 0.00000 0.00681 0.00683 -3.12767 D109 -3.13419 0.00003 0.00000 -0.00215 -0.00215 -3.13634 D110 -0.00318 0.00007 0.00000 0.00246 0.00246 -0.00071 Item Value Threshold Converged? Maximum Force 0.003849 0.000450 NO RMS Force 0.000874 0.000300 NO Maximum Displacement 0.792783 0.001800 NO RMS Displacement 0.146464 0.001200 NO Predicted change in Energy=-1.576828D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.323751 -0.200548 -0.359052 2 6 0 0.235910 -0.674557 0.970121 3 6 0 1.216813 -0.726784 1.970284 4 6 0 2.460727 -0.117480 2.026768 5 6 0 2.935761 -1.377307 -0.201755 6 6 0 1.918056 -1.414376 -0.927290 7 6 0 1.378476 -1.992752 -2.164639 8 8 0 1.136203 -1.378695 -3.180590 9 8 0 1.119918 -3.309264 -1.989524 10 6 0 0.567686 -3.972956 -3.140144 11 1 0 0.389921 -5.000562 -2.821875 12 1 0 -0.366341 -3.496482 -3.449471 13 1 0 1.273197 -3.945181 -3.974853 14 6 0 4.274318 -1.689433 0.209299 15 8 0 5.266538 -1.028620 -0.051528 16 8 0 4.295281 -2.792911 1.001284 17 6 0 5.601046 -3.178578 1.457950 18 1 0 5.447729 -4.096819 2.026030 19 1 0 6.270544 -3.356986 0.612364 20 1 0 6.036516 -2.403098 2.094984 21 1 0 3.194746 -0.648737 2.633690 22 6 0 2.821075 1.282060 1.769669 23 6 0 1.842514 2.291556 1.811727 24 6 0 2.195890 3.634946 1.714817 25 6 0 3.534421 3.999271 1.567928 26 6 0 4.521007 3.008735 1.537785 27 6 0 4.172566 1.666868 1.655656 28 1 0 4.947419 0.908975 1.627073 29 1 0 5.567140 3.284163 1.434168 30 1 0 3.810777 5.047768 1.494407 31 1 0 1.423630 4.397825 1.758381 32 1 0 0.804996 2.013349 1.961507 33 1 0 1.084303 -1.553924 2.667486 34 1 0 -0.562889 -1.400367 1.115894 35 1 0 -0.495768 -0.601833 -0.958716 36 6 0 0.692728 1.141303 -0.947609 37 6 0 1.972485 1.641862 -1.204638 38 6 0 2.145967 2.904210 -1.775815 39 6 0 1.047456 3.696942 -2.099399 40 6 0 -0.238162 3.212332 -1.851904 41 6 0 -0.409794 1.947432 -1.294857 42 1 0 -1.416861 1.576458 -1.119173 43 1 0 -1.109400 3.811399 -2.104204 44 1 0 1.188431 4.677704 -2.545879 45 1 0 3.153812 3.264029 -1.962438 46 1 0 2.843132 1.046831 -0.967677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413896 0.000000 3 C 2.549567 1.401864 0.000000 4 C 3.204013 2.525202 1.386277 0.000000 5 C 2.869164 3.025946 2.845298 2.603678 0.000000 6 C 2.082806 2.641423 3.059487 3.271527 1.250400 7 C 2.754012 3.587452 4.327401 4.717605 2.580081 8 O 3.163729 4.305199 5.192590 5.519203 3.480211 9 O 3.599505 4.059883 4.728496 5.302438 3.197790 10 C 4.693085 5.280510 6.088963 6.719023 4.580316 11 H 5.395369 5.754760 6.474080 7.186240 5.145318 12 H 4.570569 5.278140 6.288986 7.028453 5.093372 13 H 5.291290 6.018780 6.760615 7.216715 4.857403 14 C 4.259904 4.232915 3.657336 3.010539 1.434616 15 O 5.021097 5.145517 4.536420 3.608610 2.361498 16 O 4.933956 4.578962 3.832077 3.402226 2.302072 17 C 6.326136 5.940773 5.049285 4.422157 3.619798 18 H 6.864743 6.323755 5.409334 4.975673 4.320735 19 H 6.802286 6.613639 5.856800 5.197080 3.962662 20 H 6.596150 6.156314 5.104421 4.244404 3.992736 21 H 4.171330 3.394531 2.087683 1.090584 2.938986 22 C 3.600862 3.339268 2.578635 1.467878 3.312386 23 C 3.637238 3.476680 3.086587 2.496374 4.325489 24 C 4.745193 4.792486 4.477560 3.774673 5.416950 25 C 5.626734 5.751715 5.279090 4.279135 5.691904 26 C 5.613773 5.678991 5.005882 3.775855 4.977587 27 C 4.728601 4.631360 3.816417 2.500403 3.774476 28 H 5.153061 5.013729 4.087900 2.719743 3.552249 29 H 6.546142 6.656487 5.941420 4.644584 5.597295 30 H 6.568065 6.767537 6.348272 5.365243 6.702553 31 H 5.180568 5.268880 5.133156 4.640645 6.283377 32 H 3.243136 2.920881 2.770920 2.699285 4.551529 33 H 3.401470 2.091435 1.089867 2.090080 3.419303 34 H 2.097895 1.089095 2.085913 3.408480 3.738620 35 H 1.091896 2.064232 3.395230 4.229488 3.598574 36 C 1.510995 2.680246 3.504071 3.682020 3.454113 37 C 2.613008 3.620921 4.032574 3.711556 3.324012 38 C 3.868747 4.898577 5.299123 4.867168 4.629560 39 C 4.329316 5.402829 6.013348 5.794170 5.737138 40 C 3.767241 4.826643 5.678267 5.780636 5.819069 41 C 2.455125 3.524470 4.523100 4.851489 4.841643 42 H 2.601012 3.487674 4.667537 5.272765 5.339635 43 H 4.603824 5.602244 6.527467 6.726576 6.848745 44 H 5.415461 6.474276 7.043083 6.746972 6.723930 45 H 4.752197 5.711963 5.928310 5.275295 4.968858 46 H 2.876396 3.676390 3.797662 3.235514 2.543946 6 7 8 9 10 6 C 0.000000 7 C 1.468569 0.000000 8 O 2.385357 1.211577 0.000000 9 O 2.314296 1.353041 2.268480 0.000000 10 C 3.642328 2.351637 2.656132 1.438532 0.000000 11 H 4.334209 3.233592 3.715310 2.021433 1.090353 12 H 3.989364 2.637496 2.610547 2.091761 1.093215 13 H 4.013534 2.664571 2.690069 2.090315 1.093277 14 C 2.630488 3.756791 4.629867 4.172399 5.492938 15 O 3.482542 4.528996 5.193577 5.113865 6.347272 16 O 3.357225 4.378478 5.428430 4.392549 5.695516 17 C 4.729291 5.688535 6.685092 5.655322 6.863543 18 H 5.326931 6.208672 7.286038 5.956077 7.107708 19 H 5.008834 5.788368 6.682933 5.770706 6.854438 20 H 5.203213 6.325354 7.272836 6.455794 7.731695 21 H 3.859628 5.303694 6.210982 5.723410 7.161637 22 C 3.919158 5.318295 5.867152 6.172983 7.536526 23 C 4.608888 5.863626 6.236413 6.807410 8.086428 24 C 5.705575 6.883991 7.086928 7.943672 9.170708 25 C 6.176272 7.381362 7.564549 8.479386 9.722339 26 C 5.693493 6.971249 7.278015 7.995400 9.287399 27 C 4.609609 5.982843 6.471803 6.882434 8.234226 28 H 4.593449 5.961078 6.547704 6.747079 8.108124 29 H 6.400670 7.638203 7.916530 8.658680 9.928980 30 H 7.155859 8.299014 8.385009 9.445554 10.647543 31 H 6.421758 7.498773 7.605540 8.575445 9.736435 32 H 4.618804 5.779516 6.169021 6.636266 7.868863 33 H 3.692835 4.860919 5.850930 4.976969 6.312462 34 H 3.214013 3.857682 4.620298 4.014891 5.100027 35 H 2.547107 2.627108 2.864187 3.317106 4.153798 36 C 2.834314 3.431285 3.396066 4.590820 5.565833 37 C 3.069279 3.805899 3.705067 5.084935 6.102936 38 C 4.407054 4.971967 4.619122 6.301246 7.186638 39 C 5.315765 5.699689 5.190274 7.007442 7.755041 40 C 5.187544 5.459325 4.973109 6.662923 7.344203 41 C 4.105575 4.413557 4.124224 5.518645 6.277862 42 H 4.483701 4.652545 4.415938 5.573423 6.230470 43 H 6.152994 6.315168 5.756597 7.462362 8.030067 44 H 6.345520 6.684044 6.089791 8.006615 8.693238 45 H 4.948343 5.552157 5.206681 6.880817 7.774895 46 H 2.629627 3.580084 3.700509 4.794706 5.924148 11 12 13 14 15 11 H 0.000000 12 H 1.796682 0.000000 13 H 1.795372 1.779169 0.000000 14 C 5.936339 6.179623 5.621588 0.000000 15 O 6.872593 7.026072 6.312335 1.220329 0.000000 16 O 5.894243 6.483437 5.934868 1.358435 2.272549 17 C 6.985152 7.732629 6.988083 2.353059 2.648158 18 H 7.064018 8.009053 7.311655 3.236188 3.709842 19 H 7.005502 7.782429 6.808965 2.632130 2.621082 20 H 7.925045 8.540085 7.868300 2.677773 2.662625 21 H 7.521211 7.602358 7.630973 2.850649 3.412775 22 C 8.152553 7.761025 7.919565 3.657382 3.825740 23 C 8.761008 8.127769 8.526753 4.932516 5.120471 24 C 9.920438 9.170179 9.522712 5.910623 5.856424 25 C 10.495487 9.827337 9.947356 5.895310 5.559006 26 C 10.011060 9.543414 9.449571 4.888611 4.402495 27 C 8.877573 8.562955 8.461919 3.656099 3.372967 28 H 8.688300 8.568279 8.273108 3.035601 2.583373 29 H 10.656180 10.248575 9.997944 5.282836 4.571406 30 H 11.458685 10.718883 10.827061 6.874319 6.436742 31 H 10.506044 9.625269 10.124147 6.897883 6.891300 32 H 8.499880 7.810822 8.423993 5.368149 5.762920 33 H 6.518784 6.579898 7.062185 4.029547 5.015981 34 H 5.419896 5.027413 5.980217 4.929913 5.956784 35 H 4.858459 3.820943 4.837799 5.029995 5.848871 36 C 6.428613 5.374941 5.947561 4.709490 5.141134 37 C 7.017247 6.075521 6.275201 4.288960 4.394533 38 C 8.164762 7.076840 7.246493 5.438024 5.308321 39 C 8.752194 7.454319 7.872124 6.689975 6.657729 40 C 8.293790 6.897596 7.617159 6.974119 7.178352 41 C 7.158627 5.854951 6.688627 6.118022 6.528667 42 H 7.029996 5.680546 6.773465 6.694804 7.252180 43 H 8.967366 7.467730 8.327102 8.037156 8.263888 44 H 9.715071 8.369654 8.740898 7.593032 7.444116 45 H 8.756779 7.765774 7.717463 5.523474 5.151895 46 H 6.784338 6.091118 6.035561 3.304649 3.319596 16 17 18 19 20 16 O 0.000000 17 C 1.436072 0.000000 18 H 2.019508 1.090591 0.000000 19 H 2.090718 1.093194 1.795224 0.000000 20 H 2.092852 1.093990 1.794468 1.778436 0.000000 21 H 2.910913 3.684120 4.163467 4.569563 3.382845 22 C 4.401033 5.265234 5.991441 5.895671 4.901558 23 C 5.703042 6.646358 7.338585 7.276808 6.301560 24 C 6.799553 7.621363 8.393539 8.167332 7.166094 25 C 6.858115 7.470244 8.331703 7.906578 6.894098 26 C 5.830770 6.281377 7.182346 6.666309 5.647581 27 C 4.509201 5.055491 5.914669 5.543381 4.497993 28 H 3.810625 4.142936 5.046529 4.580253 3.517798 29 H 6.223813 6.462874 7.405637 6.728670 5.744731 30 H 7.871097 8.418976 9.305144 8.801610 7.799360 31 H 7.779863 8.656959 9.403403 9.216454 8.224632 32 H 6.016998 7.086026 7.674196 7.780289 6.847746 33 H 3.823833 4.950095 5.090901 5.862735 5.057002 34 H 5.055109 6.424416 6.650318 7.125847 6.746571 35 H 5.621083 7.046348 7.513241 7.472759 7.432386 36 C 5.679315 6.967042 7.674014 7.333495 7.097621 37 C 5.470712 6.594882 7.446274 6.838368 6.615553 38 C 6.692460 7.706822 8.623808 7.868805 7.634590 39 C 7.891819 8.981241 9.855165 9.186523 8.927152 40 C 8.047095 9.267967 10.039493 9.570361 9.299600 41 C 7.062639 8.365652 9.048306 8.740782 8.483693 42 H 7.497753 8.860188 9.444626 9.296950 9.039939 43 H 9.081385 10.323701 11.072248 10.640914 10.359404 44 H 8.834307 9.860171 10.772011 10.017914 9.755987 45 H 6.839088 7.693841 8.680554 7.757671 7.542478 46 H 4.552929 5.598556 6.496410 5.799766 5.610668 21 22 23 24 25 21 H 0.000000 22 C 2.148055 0.000000 23 C 3.339083 1.406568 0.000000 24 C 4.493549 2.435147 1.392467 0.000000 25 C 4.780712 2.816522 2.416253 1.394982 0.000000 26 C 4.041915 2.434121 2.786345 2.414467 1.398364 27 C 2.697167 1.409824 2.417382 2.789996 2.419717 28 H 2.551785 2.163530 3.403830 3.874213 3.398527 29 H 4.747084 3.414945 3.873068 3.401049 2.158985 30 H 5.841886 3.903311 3.401684 2.156966 1.086795 31 H 5.419484 3.414817 2.148181 1.086401 2.156515 32 H 3.639978 2.153175 1.084563 2.150586 3.398317 33 H 2.296623 3.444599 4.011848 5.391436 6.168475 34 H 4.121707 4.367384 4.460991 5.772690 6.793259 35 H 5.150483 4.689838 4.638384 5.687099 6.617893 36 C 4.721233 3.454457 3.202971 3.945411 4.750908 37 C 4.633954 3.113850 3.088276 3.541965 3.960322 38 C 5.759089 3.956968 3.652107 3.566649 3.782537 39 C 6.774800 4.893574 4.231327 3.983841 4.441361 40 C 6.842022 5.118659 4.312683 4.338746 5.152369 41 C 5.930117 4.502506 3.852555 4.323822 5.287951 42 H 6.348416 5.137331 4.441290 5.031982 6.132351 43 H 7.801675 6.070674 5.134027 5.053811 5.923253 44 H 7.695727 5.728864 5.011014 4.500650 4.784073 45 H 6.036208 4.238813 4.112119 3.818036 3.626146 46 H 3.996051 2.747522 3.205567 3.783257 3.952730 26 27 28 29 30 26 C 0.000000 27 C 1.391370 0.000000 28 H 2.144479 1.084258 0.000000 29 H 1.086734 2.146983 2.462272 0.000000 30 H 2.159622 3.404024 4.294085 2.489728 0.000000 31 H 3.401761 3.876252 4.960484 4.302793 2.488087 32 H 3.870281 3.399136 4.300134 4.956922 4.296580 33 H 5.822802 4.575442 4.698084 6.709992 7.238240 34 H 6.742712 5.667787 5.996487 7.721617 7.800684 35 H 6.666089 5.811651 6.212658 7.588525 7.515459 36 C 4.931552 4.377497 4.978490 5.833062 5.562926 37 C 3.985497 3.608638 4.172043 4.752052 4.718512 38 C 4.078196 4.172902 4.838258 4.706674 4.249798 39 C 5.076248 5.290364 6.071990 5.751871 4.730340 40 C 5.846463 5.843455 6.655748 6.671204 5.564218 41 C 5.784724 5.457314 6.189976 6.705086 5.933405 42 H 6.661014 6.240957 6.963580 7.629683 6.797719 43 H 6.753506 6.828963 7.683199 7.574579 6.219867 44 H 5.528819 5.968509 6.763641 6.079130 4.830896 45 H 3.766426 4.084041 4.652730 4.166713 3.945011 46 H 3.597453 3.005614 3.343614 4.265529 4.796425 31 32 33 34 35 31 H 0.000000 32 H 2.471780 0.000000 33 H 6.030334 3.647171 0.000000 34 H 6.162635 3.773543 2.268095 0.000000 35 H 6.005271 4.130238 4.068469 2.223998 0.000000 36 C 4.296689 3.039082 4.526200 3.506380 2.109779 37 C 4.083633 3.394924 5.098554 4.590004 3.344684 38 C 3.904254 4.069326 6.383181 5.850577 4.465282 39 C 3.938935 4.402752 7.091977 6.238098 4.707670 40 C 4.147421 4.131325 6.700074 5.494567 3.925812 41 C 4.322977 3.476200 5.494723 4.128307 2.572768 42 H 4.930397 3.823363 5.513066 3.819199 2.370466 43 H 4.656147 4.840238 7.507865 6.150626 4.600576 44 H 4.319758 5.249985 8.125466 7.308806 5.764470 45 H 4.257172 4.741148 6.995122 6.711675 5.410339 46 H 4.547036 3.697063 4.803313 4.683057 3.723764 36 37 38 39 40 36 C 0.000000 37 C 1.397999 0.000000 38 C 2.430158 1.396374 0.000000 39 C 2.825552 2.424795 1.392788 0.000000 40 C 2.444068 2.787883 2.405161 1.396035 0.000000 41 C 1.409248 2.403491 2.771039 2.414881 1.392742 42 H 2.160823 3.391054 3.858477 3.395607 2.145300 43 H 3.422687 3.874806 3.395327 2.159896 1.087011 44 H 3.912329 3.410279 2.157581 1.086790 2.159648 45 H 3.404817 2.145045 1.086301 2.154740 3.394167 46 H 2.152572 1.080851 2.142191 3.395340 3.868543 41 42 43 44 45 41 C 0.000000 42 H 1.087506 0.000000 43 H 2.149154 2.461662 0.000000 44 H 3.402023 4.294270 2.495113 0.000000 45 H 3.857250 4.944698 4.300545 2.490301 0.000000 46 H 3.391115 4.295462 4.955506 4.290920 2.449906 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.323090 1.495673 1.194326 2 6 0 -0.454541 0.627512 2.302532 3 6 0 -0.289271 -0.762565 2.377335 4 6 0 0.278374 -1.639621 1.466119 5 6 0 -1.502042 -0.719865 -0.196201 6 6 0 -1.685546 0.505960 -0.031342 7 6 0 -2.533022 1.632324 -0.443390 8 8 0 -2.179447 2.562154 -1.134996 9 8 0 -3.758412 1.523943 0.119988 10 6 0 -4.666970 2.591096 -0.204175 11 1 0 -5.579713 2.370228 0.349888 12 1 0 -4.253376 3.556203 0.100173 13 1 0 -4.865163 2.613465 -1.279104 14 6 0 -1.743388 -2.029326 -0.730231 15 8 0 -1.196069 -2.504741 -1.711876 16 8 0 -2.619572 -2.717774 0.046741 17 6 0 -2.920058 -4.042971 -0.417871 18 1 0 -3.666389 -4.429349 0.277176 19 1 0 -3.319670 -4.015950 -1.435050 20 1 0 -2.025429 -4.672526 -0.407100 21 1 0 -0.109572 -2.657461 1.519723 22 6 0 1.561161 -1.541854 0.759321 23 6 0 2.578645 -0.696931 1.238138 24 6 0 3.846430 -0.706348 0.662295 25 6 0 4.124090 -1.556116 -0.408580 26 6 0 3.127660 -2.412092 -0.888014 27 6 0 1.866337 -2.419799 -0.300719 28 1 0 1.101995 -3.086024 -0.684828 29 1 0 3.338380 -3.084842 -1.715054 30 1 0 5.114079 -1.565254 -0.856866 31 1 0 4.619195 -0.051109 1.054424 32 1 0 2.376278 -0.061081 2.093135 33 1 0 -0.916321 -1.235671 3.132840 34 1 0 -1.098715 1.024589 3.085793 35 1 0 -0.834604 2.440108 1.390883 36 6 0 0.822404 1.794858 0.255477 37 6 0 1.206866 1.080001 -0.882754 38 6 0 2.285330 1.502220 -1.662824 39 6 0 3.006780 2.644053 -1.322848 40 6 0 2.635613 3.371754 -0.190771 41 6 0 1.551164 2.957006 0.578438 42 1 0 1.264335 3.540117 1.450436 43 1 0 3.180122 4.270316 0.087957 44 1 0 3.843829 2.969246 -1.934985 45 1 0 2.558647 0.924075 -2.540944 46 1 0 0.662531 0.192451 -1.172913 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2537284 0.1974646 0.1359601 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2309.4747180398 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.12D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999701 0.007993 0.006666 -0.022119 Ang= 2.80 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.11669869 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.003494349 -0.000748290 -0.004782378 2 6 0.001410238 0.000962900 0.004240922 3 6 -0.006554512 -0.002166061 -0.002353954 4 6 0.006242004 0.003659220 -0.001334392 5 6 0.003011798 -0.004447988 0.001875713 6 6 -0.004963806 0.004281973 -0.000670358 7 6 -0.003824873 0.000455322 0.001162170 8 8 0.001402665 -0.000843242 -0.000910774 9 8 0.001412210 -0.000155745 -0.001513790 10 6 0.000195890 -0.000234919 0.000004181 11 1 0.000031514 -0.000043178 -0.000144669 12 1 -0.000057286 0.000077854 0.000065272 13 1 -0.000061351 -0.000075570 -0.000049587 14 6 -0.000252953 0.004197086 0.003296499 15 8 0.000399355 -0.000466934 -0.001417286 16 8 0.001407065 -0.001780232 -0.000743788 17 6 -0.000190178 -0.000401417 -0.000074962 18 1 0.000126592 -0.000037477 0.000057852 19 1 0.000108426 -0.000071705 0.000124674 20 1 -0.000023927 0.000130335 -0.000028611 21 1 0.000353875 0.000123673 -0.000857081 22 6 -0.000648234 -0.001240625 0.003544886 23 6 -0.000778853 0.001538072 0.001284968 24 6 -0.000731601 -0.000230136 0.000640916 25 6 0.000444604 -0.000091938 0.000250035 26 6 0.000129183 0.000205870 -0.000133295 27 6 -0.000159500 -0.000111442 -0.000892498 28 1 0.000307311 -0.001301547 -0.000057872 29 1 -0.000047714 -0.000036193 -0.000031665 30 1 0.000033441 -0.000039499 -0.000071677 31 1 -0.000039237 -0.000063547 -0.000119388 32 1 -0.000366950 0.000137121 -0.000774527 33 1 -0.000576157 0.000066668 0.000438866 34 1 -0.000296884 0.000378249 -0.000183113 35 1 -0.000016263 -0.000822088 0.000890272 36 6 -0.002628657 0.000800751 0.002284297 37 6 0.001237731 0.000187021 -0.001010506 38 6 0.000393157 -0.000881379 -0.000281329 39 6 -0.000160581 0.000043092 0.000109600 40 6 -0.000295029 -0.000059366 0.000029076 41 6 0.000272779 -0.000451699 -0.000675565 42 1 -0.000088089 -0.000233037 -0.000018992 43 1 -0.000009083 0.000022926 0.000109413 44 1 -0.000000891 0.000018738 -0.000035864 45 1 0.000037523 -0.000092890 -0.000141531 46 1 0.000320901 -0.000158730 -0.001100160 ------------------------------------------------------------------- Cartesian Forces: Max 0.006554512 RMS 0.001584454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005444334 RMS 0.001032241 Search for a saddle point. Step number 18 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02819 -0.00130 0.00555 0.01051 0.01182 Eigenvalues --- 0.01206 0.01353 0.01520 0.01572 0.01699 Eigenvalues --- 0.01806 0.01867 0.01925 0.01999 0.02073 Eigenvalues --- 0.02107 0.02119 0.02128 0.02132 0.02139 Eigenvalues --- 0.02150 0.02151 0.02152 0.02155 0.02156 Eigenvalues --- 0.02159 0.02165 0.02169 0.02298 0.02309 Eigenvalues --- 0.02333 0.02432 0.03103 0.04660 0.04939 Eigenvalues --- 0.05293 0.05415 0.05798 0.06743 0.07640 Eigenvalues --- 0.07822 0.09111 0.09358 0.10163 0.10172 Eigenvalues --- 0.10637 0.10643 0.14702 0.15598 0.15833 Eigenvalues --- 0.15976 0.15988 0.15997 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16005 0.16022 0.16032 Eigenvalues --- 0.16061 0.17040 0.19777 0.21999 0.22002 Eigenvalues --- 0.22003 0.22018 0.22798 0.23260 0.23484 Eigenvalues --- 0.24133 0.24868 0.24963 0.24989 0.25000 Eigenvalues --- 0.25010 0.25039 0.25070 0.26052 0.30313 Eigenvalues --- 0.31446 0.32231 0.33255 0.34334 0.34423 Eigenvalues --- 0.34443 0.34448 0.34453 0.34455 0.34754 Eigenvalues --- 0.34758 0.34777 0.34778 0.34866 0.34959 Eigenvalues --- 0.35127 0.35149 0.35152 0.35175 0.35181 Eigenvalues --- 0.35182 0.35188 0.35219 0.35436 0.35510 Eigenvalues --- 0.37322 0.39798 0.40041 0.41432 0.41610 Eigenvalues --- 0.41839 0.42054 0.43425 0.45306 0.45313 Eigenvalues --- 0.45877 0.46330 0.46402 0.46462 0.46612 Eigenvalues --- 0.46831 0.54142 0.55119 0.55397 0.64342 Eigenvalues --- 0.96758 0.97837 Eigenvectors required to have negative eigenvalues: R9 R2 D25 D28 D6 1 -0.62726 -0.53652 0.17230 0.16346 -0.15922 D5 D39 D40 D50 A21 1 -0.15165 0.14840 0.13132 0.12462 -0.09624 RFO step: Lambda0=8.570743202D-05 Lambda=-4.17220073D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20789953 RMS(Int)= 0.01994274 Iteration 2 RMS(Cart)= 0.05509204 RMS(Int)= 0.00144790 Iteration 3 RMS(Cart)= 0.00234273 RMS(Int)= 0.00089427 Iteration 4 RMS(Cart)= 0.00000501 RMS(Int)= 0.00089427 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67188 0.00264 0.00000 0.00524 0.00411 2.67599 R2 3.93593 -0.00275 0.00000 -0.11242 -0.11196 3.82397 R3 2.06338 -0.00017 0.00000 0.00055 0.00055 2.06393 R4 2.85537 -0.00065 0.00000 0.01285 0.01285 2.86822 R5 2.64914 -0.00201 0.00000 -0.01022 -0.01102 2.63812 R6 2.05809 -0.00006 0.00000 -0.00090 -0.00090 2.05719 R7 2.61968 0.00544 0.00000 0.02054 0.02074 2.64042 R8 2.05955 0.00030 0.00000 0.00167 0.00167 2.06122 R9 4.92024 0.00106 0.00000 0.13339 0.13366 5.05390 R10 2.06090 -0.00030 0.00000 0.00016 0.00016 2.06106 R11 2.77389 -0.00227 0.00000 -0.02199 -0.02199 2.75190 R12 2.36291 0.00536 0.00000 0.00897 0.00959 2.37250 R13 2.71103 0.00148 0.00000 -0.00574 -0.00574 2.70529 R14 2.77519 0.00182 0.00000 0.01362 0.01362 2.78881 R15 2.28955 0.00006 0.00000 -0.00146 -0.00146 2.28808 R16 2.55688 -0.00008 0.00000 -0.00419 -0.00419 2.55269 R17 2.71843 0.00018 0.00000 0.00177 0.00177 2.72021 R18 2.06047 -0.00001 0.00000 -0.00022 -0.00022 2.06024 R19 2.06588 0.00006 0.00000 0.00024 0.00024 2.06611 R20 2.06599 -0.00000 0.00000 0.00008 0.00008 2.06608 R21 2.30609 0.00037 0.00000 0.00321 0.00321 2.30930 R22 2.56707 0.00139 0.00000 0.00605 0.00605 2.57312 R23 2.71378 0.00015 0.00000 -0.00134 -0.00134 2.71244 R24 2.06092 0.00004 0.00000 0.00037 0.00037 2.06129 R25 2.06584 -0.00002 0.00000 -0.00011 -0.00011 2.06573 R26 2.06734 0.00007 0.00000 0.00088 0.00088 2.06822 R27 2.65803 0.00165 0.00000 0.00891 0.00890 2.66693 R28 2.66418 -0.00046 0.00000 -0.00015 -0.00014 2.66404 R29 2.63138 -0.00038 0.00000 -0.00313 -0.00314 2.62824 R30 2.04953 0.00021 0.00000 0.00082 0.00082 2.05035 R31 2.63613 0.00084 0.00000 0.00365 0.00365 2.63978 R32 2.05300 -0.00002 0.00000 -0.00050 -0.00050 2.05250 R33 2.64253 0.00029 0.00000 0.00063 0.00064 2.64316 R34 2.05375 -0.00002 0.00000 -0.00006 -0.00006 2.05368 R35 2.62931 0.00005 0.00000 -0.00047 -0.00046 2.62885 R36 2.05363 -0.00005 0.00000 -0.00015 -0.00015 2.05348 R37 2.04895 0.00113 0.00000 0.00518 0.00518 2.05413 R38 2.64184 0.00153 0.00000 0.00720 0.00743 2.64926 R39 2.66309 -0.00050 0.00000 -0.00128 -0.00108 2.66202 R40 2.63877 -0.00061 0.00000 -0.00165 -0.00162 2.63714 R41 2.04251 0.00010 0.00000 0.00764 0.00764 2.05015 R42 2.63199 0.00046 0.00000 0.00084 0.00064 2.63263 R43 2.05281 0.00003 0.00000 -0.00003 -0.00003 2.05278 R44 2.63812 0.00028 0.00000 -0.00075 -0.00097 2.63715 R45 2.05374 0.00003 0.00000 0.00022 0.00022 2.05396 R46 2.63190 -0.00016 0.00000 0.00189 0.00185 2.63375 R47 2.05415 -0.00001 0.00000 0.00023 0.00023 2.05439 R48 2.05509 0.00016 0.00000 -0.00194 -0.00194 2.05315 A1 1.67966 -0.00046 0.00000 0.01325 0.01353 1.69319 A2 1.92458 -0.00114 0.00000 -0.01529 -0.01563 1.90895 A3 2.31729 0.00275 0.00000 -0.02740 -0.02750 2.28979 A4 1.78288 0.00104 0.00000 0.02819 0.02840 1.81128 A5 1.79708 -0.00130 0.00000 -0.00391 -0.00433 1.79275 A6 1.87102 -0.00105 0.00000 0.02251 0.02221 1.89322 A7 2.26493 0.00162 0.00000 0.00035 0.00037 2.26530 A8 1.97666 -0.00145 0.00000 -0.00469 -0.00470 1.97196 A9 1.97456 -0.00036 0.00000 0.00542 0.00531 1.97987 A10 2.26601 0.00038 0.00000 -0.00008 0.00192 2.26793 A11 1.98188 -0.00089 0.00000 -0.00317 -0.00428 1.97760 A12 2.00050 0.00054 0.00000 0.00575 0.00479 2.00529 A13 1.48686 -0.00108 0.00000 -0.02702 -0.02673 1.46014 A14 1.99600 0.00129 0.00000 0.00363 0.00195 1.99795 A15 2.25519 -0.00052 0.00000 0.00858 0.00994 2.26513 A16 1.68889 -0.00094 0.00000 -0.02401 -0.02352 1.66537 A17 1.84070 0.00291 0.00000 0.03817 0.03731 1.87801 A18 1.97871 -0.00109 0.00000 -0.00865 -0.00839 1.97032 A19 1.94173 0.00002 0.00000 -0.01766 -0.01811 1.92362 A20 1.60106 -0.00030 0.00000 -0.03449 -0.03653 1.56454 A21 2.73687 0.00028 0.00000 0.06037 0.05813 2.79499 A22 2.03469 0.00048 0.00000 0.00439 0.00390 2.03859 A23 1.74990 0.00129 0.00000 0.00495 0.00356 1.75346 A24 2.49743 -0.00179 0.00000 -0.01296 -0.01401 2.48342 A25 2.18999 0.00018 0.00000 0.00806 0.00495 2.19493 A26 1.92236 0.00124 0.00000 0.00873 0.00566 1.92802 A27 2.16936 -0.00127 0.00000 -0.00938 -0.01243 2.15693 A28 2.00286 0.00023 0.00000 0.00042 0.00042 2.00329 A29 1.83789 0.00019 0.00000 0.00240 0.00240 1.84029 A30 1.93181 -0.00020 0.00000 -0.00259 -0.00259 1.92922 A31 1.92969 0.00015 0.00000 0.00151 0.00151 1.93120 A32 1.93271 -0.00000 0.00000 0.00080 0.00080 1.93351 A33 1.93052 -0.00014 0.00000 -0.00183 -0.00183 1.92869 A34 1.90101 -0.00000 0.00000 -0.00025 -0.00025 1.90076 A35 2.18901 -0.00108 0.00000 -0.00534 -0.00600 2.18300 A36 1.93711 0.00177 0.00000 0.00925 0.00858 1.94570 A37 2.15548 -0.00056 0.00000 -0.00036 -0.00102 2.15446 A38 2.00158 0.00068 0.00000 0.00304 0.00304 2.00462 A39 1.83789 0.00021 0.00000 0.00219 0.00218 1.84008 A40 1.93340 0.00027 0.00000 0.00312 0.00312 1.93652 A41 1.93557 -0.00024 0.00000 -0.00135 -0.00135 1.93423 A42 1.93007 -0.00013 0.00000 -0.00042 -0.00042 1.92965 A43 1.92781 -0.00002 0.00000 -0.00155 -0.00155 1.92626 A44 1.89897 -0.00007 0.00000 -0.00188 -0.00188 1.89709 A45 2.10396 0.00169 0.00000 0.01660 0.01645 2.12041 A46 2.10568 -0.00244 0.00000 -0.02445 -0.02449 2.08118 A47 2.06400 0.00073 0.00000 0.00430 0.00417 2.06816 A48 2.11037 -0.00063 0.00000 -0.00417 -0.00421 2.10616 A49 2.07780 0.00058 0.00000 0.00472 0.00472 2.08252 A50 2.09423 0.00006 0.00000 -0.00097 -0.00099 2.09324 A51 2.09763 -0.00015 0.00000 -0.00064 -0.00072 2.09691 A52 2.08779 0.00002 0.00000 -0.00044 -0.00049 2.08731 A53 2.09775 0.00014 0.00000 0.00115 0.00111 2.09887 A54 2.08777 0.00044 0.00000 0.00397 0.00395 2.09171 A55 2.09796 -0.00017 0.00000 -0.00123 -0.00123 2.09673 A56 2.09732 -0.00027 0.00000 -0.00261 -0.00262 2.09470 A57 2.09976 -0.00012 0.00000 -0.00183 -0.00187 2.09789 A58 2.09635 0.00008 0.00000 0.00061 0.00056 2.09692 A59 2.08700 0.00004 0.00000 0.00103 0.00099 2.08799 A60 2.10616 -0.00026 0.00000 -0.00151 -0.00152 2.10464 A61 2.09026 -0.00060 0.00000 -0.00961 -0.00962 2.08064 A62 2.08625 0.00086 0.00000 0.01136 0.01135 2.09759 A63 2.23081 0.00018 0.00000 -0.01859 -0.02039 2.21042 A64 1.99646 -0.00048 0.00000 0.01537 0.01327 2.00973 A65 2.05563 0.00028 0.00000 0.00085 -0.00018 2.05544 A66 2.10903 -0.00033 0.00000 -0.00233 -0.00195 2.10708 A67 2.09436 0.00063 0.00000 0.00545 0.00512 2.09948 A68 2.07977 -0.00030 0.00000 -0.00328 -0.00358 2.07619 A69 2.10782 -0.00010 0.00000 0.00079 0.00081 2.10863 A70 2.07713 0.00001 0.00000 0.00011 0.00009 2.07722 A71 2.09822 0.00009 0.00000 -0.00093 -0.00095 2.09727 A72 2.08010 0.00027 0.00000 0.00113 0.00087 2.08097 A73 2.10224 -0.00013 0.00000 -0.00041 -0.00031 2.10193 A74 2.10082 -0.00014 0.00000 -0.00080 -0.00070 2.10012 A75 2.09401 -0.00008 0.00000 -0.00035 -0.00048 2.09353 A76 2.10093 0.00006 0.00000 -0.00061 -0.00063 2.10029 A77 2.08816 0.00001 0.00000 0.00072 0.00071 2.08887 A78 2.11960 -0.00005 0.00000 -0.00073 -0.00033 2.11926 A79 2.08236 -0.00014 0.00000 0.00113 0.00092 2.08328 A80 2.08122 0.00019 0.00000 -0.00043 -0.00062 2.08059 D1 0.96960 -0.00115 0.00000 0.03449 0.03392 1.00352 D2 -1.75430 -0.00039 0.00000 0.03021 0.02997 -1.72433 D3 2.80974 -0.00046 0.00000 0.06733 0.06678 2.87652 D4 0.08584 0.00030 0.00000 0.06306 0.06284 0.14868 D5 -1.02207 -0.00023 0.00000 0.04075 0.04063 -0.98145 D6 2.53721 0.00053 0.00000 0.03648 0.03668 2.57389 D7 -0.92706 0.00013 0.00000 -0.04262 -0.04325 -0.97030 D8 2.25445 0.00048 0.00000 0.01945 0.02027 2.27472 D9 -2.88769 0.00123 0.00000 -0.03618 -0.03708 -2.92476 D10 0.29382 0.00158 0.00000 0.02590 0.02644 0.32027 D11 1.45644 0.00243 0.00000 -0.06842 -0.06923 1.38721 D12 -1.64523 0.00279 0.00000 -0.00635 -0.00572 -1.65095 D13 1.45568 0.00134 0.00000 0.32085 0.32088 1.77657 D14 -1.71247 0.00019 0.00000 0.21124 0.21151 -1.50096 D15 -0.48859 0.00175 0.00000 0.32202 0.32196 -0.16664 D16 2.62644 0.00061 0.00000 0.21240 0.21258 2.83902 D17 -2.36135 0.00148 0.00000 0.28495 0.28462 -2.07673 D18 0.75368 0.00034 0.00000 0.17534 0.17525 0.92893 D19 0.23086 0.00176 0.00000 0.00896 0.00894 0.23979 D20 -2.61109 0.00163 0.00000 -0.00243 -0.00205 -2.61314 D21 2.95516 0.00079 0.00000 0.01131 0.01099 2.96615 D22 0.11321 0.00066 0.00000 -0.00007 0.00001 0.11322 D23 -1.00338 -0.00026 0.00000 0.01206 0.01309 -0.99029 D24 -2.66601 0.00131 0.00000 0.05067 0.05107 -2.61494 D25 0.84778 0.00256 0.00000 0.04062 0.04100 0.88878 D26 1.83598 -0.00032 0.00000 0.02230 0.02295 1.85893 D27 0.17336 0.00124 0.00000 0.06091 0.06093 0.23429 D28 -2.59604 0.00250 0.00000 0.05085 0.05086 -2.54518 D29 0.65483 -0.00155 0.00000 -0.01892 -0.02116 0.63368 D30 -2.43231 -0.00157 0.00000 -0.08630 -0.08070 -2.51301 D31 2.64467 -0.00031 0.00000 -0.01681 -0.01975 2.62491 D32 -0.44247 -0.00033 0.00000 -0.08419 -0.07930 -0.52177 D33 -1.60397 -0.00104 0.00000 -0.02460 -0.02789 -1.63186 D34 1.59208 -0.00106 0.00000 -0.09198 -0.08744 1.50464 D35 0.34062 0.00013 0.00000 -0.09500 -0.09533 0.24529 D36 -2.95162 0.00002 0.00000 -0.12246 -0.12272 -3.07434 D37 2.02514 0.00098 0.00000 -0.09555 -0.09540 1.92974 D38 -1.26711 0.00086 0.00000 -0.12301 -0.12278 -1.38989 D39 -2.43175 0.00096 0.00000 -0.10705 -0.10699 -2.53873 D40 0.55919 0.00085 0.00000 -0.13451 -0.13437 0.42482 D41 0.19717 0.00122 0.00000 0.03589 0.03694 0.23411 D42 -3.00986 0.00082 0.00000 -0.06477 -0.06439 -3.07425 D43 -3.08302 0.00120 0.00000 0.18851 0.19052 -2.89250 D44 -0.00687 0.00079 0.00000 0.08785 0.08919 0.08232 D45 -1.63434 -0.00085 0.00000 0.24103 0.24200 -1.39234 D46 1.44835 0.00164 0.00000 0.30706 0.30795 1.75630 D47 1.63643 -0.00083 0.00000 0.09966 0.09876 1.73519 D48 -1.56406 0.00167 0.00000 0.16569 0.16471 -1.39935 D49 1.15584 0.00081 0.00000 0.20499 0.20498 1.36082 D50 -1.92927 -0.00204 0.00000 0.06380 0.06340 -1.86587 D51 -1.92629 0.00118 0.00000 0.29636 0.29676 -1.62953 D52 1.27179 -0.00167 0.00000 0.15517 0.15518 1.42697 D53 3.12716 0.00151 0.00000 0.07057 0.06993 -3.08610 D54 0.04124 -0.00135 0.00000 -0.06927 -0.06863 -0.02739 D55 -3.10844 -0.00005 0.00000 0.00263 0.00263 -3.10580 D56 -1.01902 -0.00004 0.00000 0.00363 0.00363 -1.01539 D57 1.08907 -0.00007 0.00000 0.00261 0.00261 1.09167 D58 3.14012 -0.00124 0.00000 -0.00350 -0.00358 3.13655 D59 -0.05902 0.00118 0.00000 0.06082 0.06089 0.00187 D60 -3.08985 -0.00012 0.00000 0.01091 0.01091 -3.07895 D61 -1.00273 -0.00002 0.00000 0.01336 0.01336 -0.98937 D62 1.10777 -0.00009 0.00000 0.01218 0.01218 1.11994 D63 3.01786 -0.00062 0.00000 -0.05497 -0.05527 2.96259 D64 -0.08106 -0.00073 0.00000 -0.04364 -0.04390 -0.12496 D65 0.02339 -0.00024 0.00000 -0.02567 -0.02564 -0.00225 D66 -3.07553 -0.00035 0.00000 -0.01435 -0.01427 -3.08980 D67 -3.03549 0.00019 0.00000 0.03431 0.03403 -3.00146 D68 0.14089 0.00013 0.00000 0.02620 0.02601 0.16691 D69 -0.04117 0.00017 0.00000 0.00859 0.00860 -0.03256 D70 3.13522 0.00011 0.00000 0.00048 0.00059 3.13580 D71 0.00483 0.00012 0.00000 0.02379 0.02369 0.02852 D72 -3.13237 -0.00003 0.00000 0.00430 0.00425 -3.12812 D73 3.10335 0.00025 0.00000 0.01250 0.01238 3.11574 D74 -0.03385 0.00010 0.00000 -0.00699 -0.00705 -0.04090 D75 -0.01590 0.00008 0.00000 -0.00430 -0.00432 -0.02022 D76 -3.13930 -0.00010 0.00000 -0.01291 -0.01292 3.13097 D77 3.12128 0.00023 0.00000 0.01529 0.01524 3.13651 D78 -0.00212 0.00006 0.00000 0.00668 0.00664 0.00452 D79 -0.00187 -0.00015 0.00000 -0.01266 -0.01264 -0.01451 D80 -3.13038 -0.00012 0.00000 0.00458 0.00457 -3.12581 D81 3.12154 0.00003 0.00000 -0.00403 -0.00404 3.11749 D82 -0.00698 0.00006 0.00000 0.01320 0.01317 0.00619 D83 0.03088 0.00001 0.00000 0.01032 0.01027 0.04115 D84 3.13776 0.00004 0.00000 0.01800 0.01794 -3.12748 D85 -3.12373 -0.00001 0.00000 -0.00683 -0.00685 -3.13058 D86 -0.01684 0.00002 0.00000 0.00085 0.00082 -0.01602 D87 3.12383 -0.00095 0.00000 -0.10795 -0.10704 3.01679 D88 -0.00972 -0.00019 0.00000 -0.08368 -0.08292 -0.09264 D89 0.00958 0.00024 0.00000 0.00471 0.00470 0.01428 D90 -3.12397 0.00100 0.00000 0.02898 0.02882 -3.09515 D91 -3.13921 0.00051 0.00000 0.06680 0.06790 -3.07131 D92 0.00835 0.00061 0.00000 0.07154 0.07246 0.08081 D93 -0.02134 -0.00051 0.00000 -0.03141 -0.03157 -0.05291 D94 3.12623 -0.00042 0.00000 -0.02668 -0.02701 3.09921 D95 0.00355 0.00017 0.00000 0.01980 0.01993 0.02347 D96 3.14125 0.00025 0.00000 0.01179 0.01174 -3.13020 D97 3.13716 -0.00058 0.00000 -0.00424 -0.00384 3.13332 D98 -0.00832 -0.00050 0.00000 -0.01225 -0.01203 -0.02035 D99 -0.00540 -0.00032 0.00000 -0.01786 -0.01797 -0.02337 D100 -3.13913 -0.00007 0.00000 -0.00605 -0.00614 3.13792 D101 3.14012 -0.00040 0.00000 -0.00976 -0.00969 3.13044 D102 0.00640 -0.00014 0.00000 0.00205 0.00214 0.00855 D103 -0.00615 0.00005 0.00000 -0.00855 -0.00863 -0.01478 D104 -3.13301 0.00020 0.00000 0.01043 0.01055 -3.12246 D105 3.12758 -0.00020 0.00000 -0.02035 -0.02044 3.10714 D106 0.00072 -0.00005 0.00000 -0.00136 -0.00127 -0.00054 D107 0.01988 0.00037 0.00000 0.03370 0.03392 0.05380 D108 -3.12767 0.00027 0.00000 0.02897 0.02937 -3.09830 D109 -3.13634 0.00022 0.00000 0.01484 0.01486 -3.12148 D110 -0.00071 0.00012 0.00000 0.01012 0.01031 0.00960 Item Value Threshold Converged? Maximum Force 0.005444 0.000450 NO RMS Force 0.001032 0.000300 NO Maximum Displacement 1.160908 0.001800 NO RMS Displacement 0.248460 0.001200 NO Predicted change in Energy=-4.205279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313513 -0.241345 -0.370730 2 6 0 0.186381 -0.667612 0.973665 3 6 0 1.131976 -0.678890 2.000615 4 6 0 2.377498 -0.050670 2.080133 5 6 0 2.874670 -1.408477 -0.169675 6 6 0 1.838996 -1.470911 -0.876564 7 6 0 1.312093 -2.051447 -2.126869 8 8 0 1.295917 -1.506794 -3.208133 9 8 0 0.937063 -3.334257 -1.930721 10 6 0 0.474157 -4.014820 -3.111664 11 1 0 0.180471 -5.009946 -2.776877 12 1 0 -0.376541 -3.486314 -3.550284 13 1 0 1.272077 -4.081180 -3.856156 14 6 0 4.231323 -1.589494 0.250025 15 8 0 5.113972 -0.749752 0.154520 16 8 0 4.430834 -2.832051 0.769932 17 6 0 5.772034 -3.094166 1.208959 18 1 0 5.773588 -4.136421 1.530703 19 1 0 6.486340 -2.942423 0.395518 20 1 0 6.044057 -2.438072 2.041654 21 1 0 3.113394 -0.581328 2.685457 22 6 0 2.736181 1.340675 1.843176 23 6 0 1.754522 2.351218 1.760369 24 6 0 2.117639 3.693715 1.746469 25 6 0 3.466325 4.056017 1.780300 26 6 0 4.451504 3.065798 1.852753 27 6 0 4.091453 1.723234 1.908583 28 1 0 4.856891 0.954573 1.978122 29 1 0 5.501486 3.342652 1.894138 30 1 0 3.750182 5.104846 1.759456 31 1 0 1.346962 4.457325 1.694982 32 1 0 0.705532 2.074031 1.758294 33 1 0 0.975674 -1.481581 2.722412 34 1 0 -0.617226 -1.387850 1.117067 35 1 0 -0.529773 -0.620241 -0.952261 36 6 0 0.746193 1.088260 -0.961192 37 6 0 2.000413 1.392114 -1.508922 38 6 0 2.221009 2.610277 -2.153035 39 6 0 1.209227 3.563738 -2.242551 40 6 0 -0.045828 3.278260 -1.703279 41 6 0 -0.279511 2.043789 -1.100007 42 1 0 -1.272294 1.818649 -0.720365 43 1 0 -0.853456 4.002073 -1.778730 44 1 0 1.388922 4.511858 -2.742696 45 1 0 3.200596 2.812454 -2.576764 46 1 0 2.807236 0.668255 -1.463587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416074 0.000000 3 C 2.546488 1.396032 0.000000 4 C 3.209847 2.530985 1.397250 0.000000 5 C 2.821728 3.013803 2.877401 2.674408 0.000000 6 C 2.023560 2.607637 3.066811 3.324023 1.255473 7 C 2.712500 3.577085 4.353444 4.778814 2.585666 8 O 3.258425 4.407123 5.276681 5.590695 3.425545 9 O 3.519729 4.013723 4.748091 5.379939 3.250266 10 C 4.666652 5.289284 6.139752 6.803819 4.605517 11 H 5.342921 5.737810 6.518270 7.280927 5.198730 12 H 4.595167 5.359858 6.400761 7.147726 5.129941 13 H 5.273649 6.013182 6.774731 7.259924 4.827193 14 C 4.189519 4.211303 3.674196 3.025548 1.431579 15 O 4.855797 4.995888 4.389689 3.418331 2.356584 16 O 4.996519 4.768824 4.127123 3.697147 2.308911 17 C 6.358416 6.094509 5.290596 4.641625 3.624485 18 H 6.971333 6.599986 5.806884 5.341223 4.328589 19 H 6.781353 6.722983 6.030682 5.299316 3.964415 20 H 6.594266 6.211884 5.217753 4.375480 3.999381 21 H 4.158749 3.391914 2.098700 1.090668 2.982104 22 C 3.643280 3.360171 2.583970 1.456243 3.410072 23 C 3.652324 3.491605 3.102714 2.501882 4.372083 24 C 4.818931 4.831993 4.489520 3.768192 5.502460 25 C 5.747562 5.807010 5.283660 4.259145 5.832080 26 C 5.744914 5.736063 5.006377 3.750409 5.157107 27 C 4.829872 4.673308 3.812763 2.472610 3.950611 28 H 5.252581 5.045204 4.067394 2.677370 3.758488 29 H 6.699979 6.721595 5.939423 4.616116 5.807987 30 H 6.702995 6.829306 6.353326 5.344757 6.849193 31 H 5.235712 5.303982 5.149789 4.640297 6.341804 32 H 3.169761 2.898580 2.796273 2.722757 4.533221 33 H 3.397671 2.084141 1.090749 2.103602 3.460592 34 H 2.096256 1.088619 2.083985 3.418175 3.721488 35 H 1.092187 2.055313 3.388854 4.239346 3.581060 36 C 1.517797 2.672106 3.470439 3.634278 3.374999 37 C 2.609464 3.700868 4.166544 3.886532 3.225092 38 C 3.866122 4.965937 5.409012 5.002483 4.528949 39 C 4.334129 5.412447 6.000859 5.754511 5.638567 40 C 3.780533 4.773873 5.546628 5.591823 5.731209 41 C 2.470903 3.445123 4.361093 4.643247 4.767864 42 H 2.623091 3.343496 4.407034 4.965694 5.283457 43 H 4.620701 5.519321 6.335361 6.461781 6.764765 44 H 5.419932 6.487246 7.036254 6.712199 6.624066 45 H 4.746317 5.813941 6.117276 5.528260 4.869966 46 H 2.870603 3.820160 4.077007 3.641357 2.447769 6 7 8 9 10 6 C 0.000000 7 C 1.475775 0.000000 8 O 2.394251 1.210802 0.000000 9 O 2.323099 1.350823 2.258358 0.000000 10 C 3.651018 2.350913 2.640983 1.439471 0.000000 11 H 4.345879 3.233542 3.701659 2.023943 1.090234 12 H 4.014876 2.633712 2.613940 2.090852 1.093340 13 H 4.001609 2.666806 2.654801 2.092231 1.093320 14 C 2.646978 3.792746 4.536772 4.318795 5.594591 15 O 3.508372 4.620977 5.143743 5.336146 6.546488 16 O 3.358761 4.327510 5.235362 4.444341 5.667541 17 C 4.738476 5.666223 6.485836 5.769937 6.898035 18 H 5.327373 6.134321 7.030010 6.001408 7.046299 19 H 5.037991 5.824870 6.479801 6.029875 7.042493 20 H 5.209025 6.318033 7.139494 6.531791 7.750265 21 H 3.886315 5.344569 6.236514 5.798632 7.236094 22 C 4.013346 5.412557 5.974794 6.271691 7.638621 23 C 4.644267 5.889806 6.307185 6.827665 8.118034 24 C 5.799250 6.975567 7.229702 8.019219 9.258725 25 C 6.344609 7.563584 7.780745 8.647831 9.900646 26 C 5.903905 7.202742 7.515244 8.223543 9.518397 27 C 4.799288 6.185299 6.665499 7.090038 8.438778 28 H 4.810395 6.201024 6.755450 7.002725 8.355187 29 H 6.652895 7.925643 8.199823 8.946766 10.220787 30 H 7.337698 8.500607 8.626363 9.630654 10.845665 31 H 6.480658 7.547971 7.721001 8.603632 9.779717 32 H 4.560025 5.699296 6.151118 6.550726 7.800265 33 H 3.701090 4.894226 5.939238 5.008547 6.380068 34 H 3.164568 3.832199 4.730922 3.936156 5.096494 35 H 2.518022 2.611613 3.034481 3.236491 4.146572 36 C 2.784014 3.396588 3.476384 4.531564 5.544363 37 C 2.936468 3.565635 3.433263 4.862839 5.842360 38 C 4.293181 4.749577 4.349632 6.085674 6.918263 39 C 5.254542 5.617318 5.162379 6.910401 7.663564 40 C 5.175967 5.516263 5.192457 6.689035 7.446002 41 C 4.109880 4.512051 4.419594 5.576156 6.428182 42 H 4.530532 4.861579 4.882957 5.735735 6.542000 43 H 6.165773 6.438627 6.083635 7.553198 8.234673 44 H 6.283194 6.592581 6.037338 7.900949 8.583540 45 H 4.805398 5.237021 4.762597 6.582022 7.370974 46 H 2.420354 3.173669 3.171492 4.442506 5.485490 11 12 13 14 15 11 H 0.000000 12 H 1.797186 0.000000 13 H 1.794172 1.779147 0.000000 14 C 6.105000 6.266792 5.641485 0.000000 15 O 7.147151 7.166594 6.476425 1.222030 0.000000 16 O 5.948837 6.496397 5.739230 1.361638 2.276264 17 C 7.129002 7.785187 6.846838 2.357410 2.653519 18 H 7.113455 8.003946 7.020321 3.241228 3.714633 19 H 7.355455 7.935005 6.823638 2.633760 2.597938 20 H 8.013390 8.578617 7.762458 2.686266 2.697546 21 H 7.619172 7.713822 7.644090 2.863127 3.230529 22 C 8.258749 7.878977 8.001406 3.655061 3.588221 23 C 8.789253 8.174426 8.553002 4.893352 4.845685 24 C 9.998349 9.264412 9.620466 5.883817 5.590770 25 C 10.665664 10.003474 10.138951 5.899047 5.334165 26 C 10.241720 9.768981 9.683991 4.928383 4.228626 27 C 9.087630 8.769355 8.652879 3.707364 3.199678 28 H 8.947313 8.813260 8.499912 3.138460 2.509250 29 H 10.949771 10.527474 10.298886 5.351868 4.463654 30 H 11.646037 10.910143 11.048039 6.879249 6.221901 31 H 10.535058 9.673917 10.184636 6.853572 6.608860 32 H 8.427704 7.763332 8.350428 5.303536 5.475416 33 H 6.582088 6.722660 7.079783 4.089449 4.924952 34 H 5.377611 5.123050 5.962922 4.929589 5.846392 35 H 4.806577 3.871379 4.863884 5.005294 5.752703 36 C 6.387869 5.375003 5.948150 4.558897 4.868326 37 C 6.775417 5.797942 5.999744 4.118353 4.129028 38 C 7.913329 6.772591 6.969698 5.239669 4.998383 39 C 8.651699 7.343572 7.813606 6.473159 6.292787 40 C 8.360514 7.019990 7.780303 6.767898 6.804398 41 C 7.264892 6.049406 6.893405 5.947348 6.202207 42 H 7.278014 6.078935 7.149475 6.545753 6.938767 43 H 9.125886 7.709851 8.612350 7.825371 7.869402 44 H 9.598243 8.230420 8.665665 7.366282 7.067842 45 H 8.387559 7.308771 7.271741 5.332005 4.879573 46 H 6.392698 5.634819 5.535181 3.172053 3.154369 16 17 18 19 20 16 O 0.000000 17 C 1.435363 0.000000 18 H 2.020679 1.090788 0.000000 19 H 2.092241 1.093136 1.795074 0.000000 20 H 2.091647 1.094457 1.794050 1.777568 0.000000 21 H 3.235837 3.944967 4.587895 4.711195 3.528565 22 C 4.629832 5.411695 6.270731 5.874039 5.025969 23 C 5.916915 6.789452 7.635123 7.230184 6.435568 24 C 6.992147 7.727796 8.644278 8.059091 7.287160 25 C 7.028272 7.534444 8.514800 7.747018 6.991867 26 C 5.996462 6.332726 7.329637 6.508672 5.732756 27 C 4.707688 5.149870 6.108022 5.458315 4.598569 28 H 3.997470 4.221538 5.192180 4.510689 3.594918 29 H 6.366875 6.478834 7.492841 6.535899 5.808004 30 H 8.027252 8.462548 9.462955 8.608451 7.889050 31 H 7.968751 8.765985 9.668220 9.102642 8.350412 32 H 6.238940 7.258200 8.019146 7.774298 6.995657 33 H 4.192145 5.281670 5.611446 6.157592 5.202578 34 H 5.262046 6.613819 6.969092 7.307393 6.806653 35 H 5.697866 7.106613 7.632889 7.512315 7.448710 36 C 5.651744 6.889218 7.666912 7.143974 7.037007 37 C 5.379934 6.460550 7.351250 6.522166 6.605147 38 C 6.560945 7.513551 8.468098 7.451218 7.595850 39 C 7.769165 8.778371 9.714077 8.782793 8.817693 40 C 7.968261 9.106945 9.965026 9.261267 9.153560 41 C 7.032627 8.267472 9.041883 8.536724 8.363290 42 H 7.508373 8.802306 9.496032 9.171118 8.903786 43 H 9.006923 10.157756 11.004779 10.335666 10.180692 44 H 8.690500 9.626985 10.596224 9.560249 9.636483 45 H 6.676399 7.472091 8.472216 7.262864 7.548714 46 H 4.458343 5.485284 6.391395 5.479879 5.693241 21 22 23 24 25 21 H 0.000000 22 C 2.132093 0.000000 23 C 3.361866 1.411279 0.000000 24 C 4.488787 2.434900 1.390807 0.000000 25 C 4.738020 2.812498 2.415990 1.396911 0.000000 26 C 3.973092 2.432791 2.791572 2.419195 1.398700 27 C 2.621285 1.409748 2.424371 2.793746 2.418496 28 H 2.428805 2.159791 3.409212 3.880730 3.404669 29 H 4.661200 3.414296 3.878218 3.405213 2.159567 30 H 5.796166 3.899254 3.400754 2.157929 1.086761 31 H 5.430409 3.415464 2.146175 1.086137 2.158709 32 H 3.702480 2.160683 1.084996 2.148851 3.398637 33 H 2.319842 3.440577 4.027713 5.388899 6.144584 34 H 4.126482 4.383769 4.474333 5.804992 6.837467 35 H 5.148511 4.725052 4.626654 5.736039 6.730756 36 C 4.657168 3.447934 3.165231 4.000086 4.870573 37 C 4.767181 3.432282 3.415934 3.988569 4.479314 38 C 5.864613 4.224570 3.949614 4.048537 4.371738 39 C 6.715108 4.895586 4.217928 4.093212 4.638982 40 C 6.643651 4.906236 4.012172 4.093159 5.007538 41 C 5.721257 4.272130 3.523288 4.070751 5.135807 42 H 6.049278 4.782057 3.949593 4.592688 5.806345 43 H 7.528109 5.752107 4.695966 4.620554 5.597330 44 H 7.640627 5.736002 5.007956 4.620930 4.998088 45 H 6.262294 4.681633 4.595062 4.543101 4.538840 46 H 4.343933 3.375186 3.786088 4.464685 4.736469 26 27 28 29 30 26 C 0.000000 27 C 1.391126 0.000000 28 H 2.153446 1.087001 0.000000 29 H 1.086657 2.147305 2.474971 0.000000 30 H 2.158303 3.402059 4.300859 2.488078 0.000000 31 H 3.405792 3.879834 4.966794 4.306069 2.489760 32 H 3.876188 3.407360 4.305264 4.962764 4.296014 33 H 5.789331 4.543262 4.642484 6.666501 7.211532 34 H 6.787359 5.698859 6.016172 7.773039 7.851243 35 H 6.802066 5.918786 6.331140 7.757744 7.645132 36 C 5.055519 4.453040 5.055223 5.987321 5.706035 37 C 4.484409 4.020128 4.528839 5.257654 5.246748 38 C 4.607488 4.558744 5.172590 5.260942 4.885574 39 C 5.247077 5.378345 6.158513 5.965280 4.984729 40 C 5.737290 5.707954 6.556591 6.611977 5.453131 41 C 5.669726 5.315985 6.086370 6.638665 5.812489 42 H 6.398295 5.974132 6.752434 7.419050 6.494141 43 H 6.496682 6.575827 7.483933 7.369537 5.910021 44 H 5.708647 6.059249 6.853263 6.307175 5.118257 45 H 4.609726 4.700890 5.190571 5.056103 4.935576 46 H 4.410209 3.759485 4.016021 5.068106 5.564216 31 32 33 34 35 31 H 0.000000 32 H 2.468913 0.000000 33 H 6.038548 3.693897 0.000000 34 H 6.193391 3.761048 2.263460 0.000000 35 H 6.025919 4.016489 4.063434 2.208844 0.000000 36 C 4.332064 2.892923 4.497297 3.508446 2.132403 37 C 4.481910 3.580004 5.216550 4.634226 3.280439 38 C 4.356924 4.228797 6.485687 5.893570 4.409638 39 C 4.040005 4.298802 7.082418 6.256291 4.711119 40 C 3.857232 3.741283 6.579231 5.482101 3.999567 41 C 4.035162 3.023427 5.349262 4.099465 2.679835 42 H 4.433623 3.181315 5.272342 3.753252 2.559941 43 H 4.137121 4.319529 7.326422 6.123129 4.706762 44 H 4.438212 5.164197 8.121544 7.330003 5.764155 45 H 4.938560 5.056020 7.174279 6.772201 5.323350 46 H 5.144513 4.095593 5.049654 4.755448 3.613489 36 37 38 39 40 36 C 0.000000 37 C 1.401929 0.000000 38 C 2.431483 1.395516 0.000000 39 C 2.825645 2.424899 1.393127 0.000000 40 C 2.444195 2.789699 2.405625 1.395519 0.000000 41 C 1.408678 2.406231 2.771711 2.414952 1.393723 42 H 2.160035 3.393282 3.857769 3.394161 2.144948 43 H 3.423091 3.876758 3.395517 2.159150 1.087135 44 H 3.912528 3.410120 2.157795 1.086907 2.158856 45 H 3.406906 2.144316 1.086283 2.154455 3.393997 46 H 2.162569 1.084892 2.142533 3.397681 3.874216 41 42 43 44 45 41 C 0.000000 42 H 1.086478 0.000000 43 H 2.150571 2.462296 0.000000 44 H 3.401979 4.292466 2.493465 0.000000 45 H 3.857823 4.943744 4.299696 2.489511 0.000000 46 H 3.398866 4.303295 4.961282 4.291971 2.447751 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.509991 1.450755 1.204387 2 6 0 -0.472880 0.600797 2.336402 3 6 0 -0.105433 -0.742510 2.433421 4 6 0 0.564218 -1.557776 1.517334 5 6 0 -1.439200 -0.864966 -0.113245 6 6 0 -1.774075 0.327276 0.093224 7 6 0 -2.756226 1.351167 -0.312902 8 8 0 -2.600623 2.173087 -1.188275 9 8 0 -3.916371 1.185618 0.358946 10 6 0 -4.967298 2.093821 -0.018936 11 1 0 -5.807032 1.853687 0.633593 12 1 0 -4.648731 3.129887 0.124153 13 1 0 -5.243216 1.949574 -1.066987 14 6 0 -1.415641 -2.177185 -0.685036 15 8 0 -0.619235 -2.561515 -1.528472 16 8 0 -2.407316 -2.960127 -0.177452 17 6 0 -2.454473 -4.293246 -0.707390 18 1 0 -3.330866 -4.755871 -0.251615 19 1 0 -2.550942 -4.277947 -1.796153 20 1 0 -1.549514 -4.849189 -0.443168 21 1 0 0.294008 -2.613137 1.569856 22 6 0 1.812549 -1.327507 0.803690 23 6 0 2.697861 -0.295274 1.181083 24 6 0 3.974023 -0.219465 0.633353 25 6 0 4.382059 -1.149338 -0.325921 26 6 0 3.512633 -2.172640 -0.717473 27 6 0 2.250389 -2.276855 -0.142050 28 1 0 1.579916 -3.079991 -0.437027 29 1 0 3.830361 -2.907243 -1.452477 30 1 0 5.375771 -1.084020 -0.761030 31 1 0 4.645484 0.575043 0.945749 32 1 0 2.392850 0.414025 1.943369 33 1 0 -0.630199 -1.277325 3.226092 34 1 0 -1.137537 0.926646 3.134616 35 1 0 -1.093966 2.343062 1.440255 36 6 0 0.566338 1.830913 0.204035 37 6 0 0.723213 1.318659 -1.091492 38 6 0 1.668045 1.861503 -1.963317 39 6 0 2.496082 2.905943 -1.557972 40 6 0 2.353705 3.428686 -0.271915 41 6 0 1.379463 2.916897 0.583298 42 1 0 1.251970 3.359808 1.567172 43 1 0 2.978207 4.255539 0.056981 44 1 0 3.232181 3.321784 -2.241054 45 1 0 1.758777 1.450082 -2.964572 46 1 0 0.088683 0.511151 -1.441194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2550879 0.1927704 0.1361399 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2303.0060884749 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.52D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998252 0.001017 -0.009369 -0.058345 Ang= 6.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.11439863 A.U. after 16 cycles NFock= 16 Conv=0.48D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.006689418 -0.000539064 -0.001434925 2 6 -0.002669655 0.001520715 0.004177803 3 6 0.001481916 -0.000541282 -0.001018774 4 6 -0.002847518 -0.004041755 -0.001879019 5 6 -0.000143495 -0.004484202 0.001546928 6 6 -0.008005662 0.007121587 0.001985786 7 6 0.014877991 -0.008891066 -0.003518692 8 8 -0.004078173 0.004807148 0.001317892 9 8 -0.003769713 0.000142735 0.001676099 10 6 -0.000412721 0.000226055 0.000120991 11 1 -0.000083710 0.000077498 0.000268236 12 1 -0.000018914 -0.000341557 -0.000113878 13 1 0.000171313 0.000332350 0.000278066 14 6 0.001397611 -0.002110872 -0.003744618 15 8 -0.000193846 -0.000684990 -0.000034119 16 8 -0.000655663 0.001648704 0.001182407 17 6 0.000117052 0.000287736 0.000194097 18 1 -0.000168382 0.000105903 0.000075098 19 1 -0.000183370 -0.000023684 -0.000193919 20 1 0.000060474 -0.000072127 0.000025827 21 1 -0.000905500 0.000109726 0.000514444 22 6 -0.001031869 0.002157370 0.001159089 23 6 0.000254630 -0.000438265 0.001586019 24 6 0.000041037 -0.000842432 -0.002913528 25 6 0.001357405 -0.000430505 -0.000404602 26 6 -0.000325557 0.000570159 0.000980319 27 6 0.000890191 -0.000080897 -0.001381777 28 1 -0.000848726 0.001149413 -0.000231689 29 1 -0.000073603 0.000130104 -0.000401316 30 1 -0.000045452 0.000062796 0.000256585 31 1 -0.000030926 0.000185769 0.000301097 32 1 0.000791616 0.000087270 0.000215220 33 1 0.000931701 0.000056080 0.000196070 34 1 -0.000857847 0.000608988 0.000678223 35 1 0.001167060 -0.000695525 -0.002096115 36 6 -0.002012295 -0.000280086 -0.003242111 37 6 0.000908846 -0.001553888 0.000022058 38 6 0.000355547 0.001520421 0.002265186 39 6 0.000104791 0.000334851 -0.000380957 40 6 -0.000656272 -0.001146302 -0.001005933 41 6 0.001222580 0.000542780 0.001628452 42 1 -0.000760878 -0.000413429 0.000842312 43 1 -0.000042234 -0.000070294 0.000100539 44 1 0.000092294 0.000083655 0.000259355 45 1 0.000119232 0.000000111 -0.000195354 46 1 -0.002210725 0.003812300 0.000337127 ------------------------------------------------------------------- Cartesian Forces: Max 0.014877991 RMS 0.002310722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008799791 RMS 0.001803949 Search for a saddle point. Step number 19 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02803 -0.00011 0.00716 0.01065 0.01182 Eigenvalues --- 0.01206 0.01380 0.01517 0.01603 0.01720 Eigenvalues --- 0.01808 0.01865 0.01926 0.01996 0.02073 Eigenvalues --- 0.02113 0.02119 0.02127 0.02134 0.02139 Eigenvalues --- 0.02150 0.02151 0.02152 0.02155 0.02159 Eigenvalues --- 0.02159 0.02165 0.02212 0.02298 0.02326 Eigenvalues --- 0.02334 0.02433 0.03170 0.04659 0.04992 Eigenvalues --- 0.05296 0.05588 0.05798 0.06744 0.07633 Eigenvalues --- 0.07825 0.09149 0.09352 0.10163 0.10172 Eigenvalues --- 0.10637 0.10643 0.14801 0.15599 0.15853 Eigenvalues --- 0.15975 0.15987 0.15990 0.15994 0.15996 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16008 0.16020 0.16030 Eigenvalues --- 0.16088 0.17466 0.19783 0.21993 0.21997 Eigenvalues --- 0.22003 0.22018 0.22657 0.23117 0.23454 Eigenvalues --- 0.24085 0.24642 0.24929 0.24981 0.25002 Eigenvalues --- 0.25009 0.25024 0.25068 0.25860 0.30195 Eigenvalues --- 0.31351 0.32229 0.33266 0.34301 0.34423 Eigenvalues --- 0.34443 0.34448 0.34453 0.34455 0.34754 Eigenvalues --- 0.34758 0.34777 0.34778 0.34866 0.34956 Eigenvalues --- 0.35127 0.35149 0.35152 0.35175 0.35181 Eigenvalues --- 0.35182 0.35188 0.35220 0.35454 0.35509 Eigenvalues --- 0.37227 0.39797 0.40041 0.41384 0.41600 Eigenvalues --- 0.41830 0.42039 0.43321 0.45303 0.45316 Eigenvalues --- 0.45877 0.46322 0.46402 0.46461 0.46603 Eigenvalues --- 0.46821 0.54143 0.55087 0.55361 0.64314 Eigenvalues --- 0.96759 0.97837 Eigenvectors required to have negative eigenvalues: R9 R2 D25 D28 D6 1 -0.60757 -0.54973 0.17376 0.16752 -0.15382 D5 D50 D39 D52 D40 1 -0.14358 0.14320 0.13153 0.11538 0.11125 RFO step: Lambda0=6.720367132D-04 Lambda=-6.07978388D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.898 Iteration 1 RMS(Cart)= 0.28744090 RMS(Int)= 0.01693691 Iteration 2 RMS(Cart)= 0.06000046 RMS(Int)= 0.00161353 Iteration 3 RMS(Cart)= 0.00146965 RMS(Int)= 0.00143829 Iteration 4 RMS(Cart)= 0.00000235 RMS(Int)= 0.00143829 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00143829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67599 0.00325 0.00000 -0.00920 -0.01100 2.66500 R2 3.82397 -0.00013 0.00000 0.08302 0.08357 3.90754 R3 2.06393 0.00046 0.00000 0.00274 0.00274 2.06668 R4 2.86822 0.00141 0.00000 0.01382 0.01382 2.88204 R5 2.63812 -0.00066 0.00000 0.00001 -0.00026 2.63786 R6 2.05719 0.00032 0.00000 0.00080 0.00080 2.05799 R7 2.64042 -0.00209 0.00000 -0.01809 -0.01646 2.62396 R8 2.06122 -0.00004 0.00000 0.00061 0.00061 2.06183 R9 5.05390 -0.00126 0.00000 0.21038 0.21014 5.26404 R10 2.06106 -0.00038 0.00000 -0.00053 -0.00053 2.06054 R11 2.75190 0.00282 0.00000 -0.00736 -0.00736 2.74454 R12 2.37250 -0.00230 0.00000 -0.01202 -0.01189 2.36061 R13 2.70529 -0.00027 0.00000 -0.01285 -0.01285 2.69244 R14 2.78881 -0.00098 0.00000 -0.00131 -0.00131 2.78750 R15 2.28808 0.00104 0.00000 -0.00154 -0.00154 2.28654 R16 2.55269 0.00105 0.00000 -0.00074 -0.00074 2.55194 R17 2.72021 -0.00048 0.00000 -0.00049 -0.00049 2.71972 R18 2.06024 0.00003 0.00000 0.00003 0.00003 2.06027 R19 2.06611 -0.00010 0.00000 -0.00037 -0.00037 2.06574 R20 2.06608 -0.00008 0.00000 -0.00018 -0.00018 2.06589 R21 2.30930 -0.00061 0.00000 0.00135 0.00135 2.31065 R22 2.57312 -0.00141 0.00000 -0.00068 -0.00068 2.57245 R23 2.71244 -0.00019 0.00000 -0.00198 -0.00198 2.71046 R24 2.06129 -0.00008 0.00000 -0.00008 -0.00008 2.06121 R25 2.06573 0.00002 0.00000 0.00008 0.00008 2.06580 R26 2.06822 -0.00001 0.00000 0.00051 0.00051 2.06874 R27 2.66693 -0.00118 0.00000 0.00109 0.00146 2.66839 R28 2.66404 0.00089 0.00000 0.00285 0.00313 2.66717 R29 2.62824 -0.00003 0.00000 -0.00208 -0.00201 2.62623 R30 2.05035 -0.00079 0.00000 -0.00328 -0.00328 2.04707 R31 2.63978 0.00034 0.00000 0.00386 0.00357 2.64335 R32 2.05250 0.00014 0.00000 -0.00010 -0.00010 2.05240 R33 2.64316 -0.00140 0.00000 -0.00255 -0.00291 2.64025 R34 2.05368 0.00004 0.00000 0.00014 0.00014 2.05382 R35 2.62885 -0.00001 0.00000 -0.00015 -0.00022 2.62863 R36 2.05348 -0.00005 0.00000 -0.00019 -0.00019 2.05329 R37 2.05413 -0.00143 0.00000 -0.00306 -0.00306 2.05108 R38 2.64926 -0.00026 0.00000 0.00368 0.00369 2.65295 R39 2.66202 -0.00037 0.00000 -0.00191 -0.00191 2.66010 R40 2.63714 0.00085 0.00000 0.00255 0.00256 2.63970 R41 2.05015 -0.00417 0.00000 -0.01139 -0.01139 2.03876 R42 2.63263 -0.00022 0.00000 0.00003 0.00003 2.63266 R43 2.05278 0.00018 0.00000 0.00051 0.00051 2.05329 R44 2.63715 -0.00031 0.00000 -0.00246 -0.00247 2.63468 R45 2.05396 -0.00003 0.00000 0.00003 0.00003 2.05399 R46 2.63375 -0.00072 0.00000 -0.00007 -0.00008 2.63368 R47 2.05439 -0.00002 0.00000 0.00002 0.00002 2.05441 R48 2.05315 0.00108 0.00000 0.00379 0.00379 2.05694 A1 1.69319 -0.00165 0.00000 0.01214 0.01247 1.70566 A2 1.90895 0.00298 0.00000 0.00288 0.00339 1.91235 A3 2.28979 -0.00590 0.00000 -0.04551 -0.04850 2.24128 A4 1.81128 -0.00323 0.00000 -0.03913 -0.03881 1.77247 A5 1.79275 0.00863 0.00000 0.08148 0.08343 1.87618 A6 1.89322 -0.00008 0.00000 -0.00142 -0.00212 1.89111 A7 2.26530 -0.00160 0.00000 -0.01688 -0.02054 2.24477 A8 1.97196 0.00209 0.00000 0.01862 0.01991 1.99187 A9 1.97987 -0.00047 0.00000 0.01246 0.01384 1.99372 A10 2.26793 0.00068 0.00000 0.00535 0.00631 2.27424 A11 1.97760 0.00107 0.00000 0.01345 0.01234 1.98994 A12 2.00529 -0.00192 0.00000 -0.00829 -0.00912 1.99617 A13 1.46014 0.00061 0.00000 -0.03098 -0.03149 1.42865 A14 1.99795 -0.00192 0.00000 -0.00772 -0.00980 1.98815 A15 2.26513 0.00150 0.00000 0.01040 0.01045 2.27558 A16 1.66537 0.00015 0.00000 0.00496 0.00607 1.67144 A17 1.87801 -0.00204 0.00000 -0.03949 -0.03982 1.83819 A18 1.97032 0.00079 0.00000 0.02022 0.01960 1.98992 A19 1.92362 -0.00212 0.00000 -0.04275 -0.04570 1.87792 A20 1.56454 0.00386 0.00000 -0.02696 -0.02572 1.53881 A21 2.79499 -0.00174 0.00000 0.06869 0.06459 2.85958 A22 2.03859 0.00296 0.00000 0.02474 0.02225 2.06084 A23 1.75346 0.00327 0.00000 -0.01263 -0.01191 1.74155 A24 2.48342 -0.00622 0.00000 -0.01340 -0.01183 2.47159 A25 2.19493 -0.00295 0.00000 -0.00745 -0.00818 2.18675 A26 1.92802 -0.00002 0.00000 -0.00567 -0.00639 1.92163 A27 2.15693 0.00352 0.00000 0.01849 0.01777 2.17469 A28 2.00329 0.00073 0.00000 0.00118 0.00118 2.00446 A29 1.84029 -0.00037 0.00000 -0.00208 -0.00208 1.83820 A30 1.92922 0.00066 0.00000 0.00246 0.00246 1.93168 A31 1.93120 -0.00068 0.00000 -0.00281 -0.00281 1.92839 A32 1.93351 -0.00010 0.00000 0.00012 0.00012 1.93364 A33 1.92869 0.00039 0.00000 0.00165 0.00165 1.93033 A34 1.90076 0.00009 0.00000 0.00060 0.00060 1.90136 A35 2.18300 0.00046 0.00000 -0.00149 -0.00160 2.18140 A36 1.94570 -0.00023 0.00000 -0.00035 -0.00046 1.94524 A37 2.15446 -0.00022 0.00000 0.00202 0.00191 2.15637 A38 2.00462 -0.00038 0.00000 -0.00185 -0.00185 2.00277 A39 1.84008 -0.00021 0.00000 -0.00116 -0.00116 1.83892 A40 1.93652 -0.00035 0.00000 -0.00080 -0.00080 1.93572 A41 1.93423 0.00025 0.00000 0.00192 0.00192 1.93615 A42 1.92965 0.00018 0.00000 0.00087 0.00087 1.93052 A43 1.92626 -0.00003 0.00000 -0.00134 -0.00134 1.92492 A44 1.89709 0.00016 0.00000 0.00046 0.00046 1.89755 A45 2.12041 0.00053 0.00000 0.01700 0.01406 2.13447 A46 2.08118 0.00066 0.00000 0.00110 -0.00190 2.07928 A47 2.06816 -0.00098 0.00000 0.00184 0.00036 2.06852 A48 2.10616 0.00027 0.00000 -0.00362 -0.00327 2.10289 A49 2.08252 -0.00027 0.00000 0.00207 0.00124 2.08376 A50 2.09324 0.00004 0.00000 0.00413 0.00330 2.09654 A51 2.09691 0.00044 0.00000 0.00246 0.00256 2.09948 A52 2.08731 -0.00010 0.00000 -0.00069 -0.00075 2.08655 A53 2.09887 -0.00033 0.00000 -0.00167 -0.00173 2.09713 A54 2.09171 -0.00033 0.00000 0.00152 0.00115 2.09287 A55 2.09673 0.00011 0.00000 -0.00051 -0.00038 2.09635 A56 2.09470 0.00022 0.00000 -0.00087 -0.00075 2.09395 A57 2.09789 -0.00019 0.00000 -0.00234 -0.00255 2.09534 A58 2.09692 -0.00006 0.00000 -0.00046 -0.00052 2.09640 A59 2.08799 0.00027 0.00000 0.00352 0.00346 2.09145 A60 2.10464 0.00081 0.00000 0.00175 0.00230 2.10695 A61 2.08064 -0.00018 0.00000 -0.00475 -0.00503 2.07561 A62 2.09759 -0.00064 0.00000 0.00304 0.00277 2.10036 A63 2.21042 0.00880 0.00000 0.05308 0.05308 2.26350 A64 2.00973 -0.00762 0.00000 -0.04704 -0.04702 1.96272 A65 2.05544 -0.00097 0.00000 -0.00574 -0.00575 2.04970 A66 2.10708 0.00001 0.00000 -0.00202 -0.00230 2.10478 A67 2.09948 0.00097 0.00000 0.01209 0.01184 2.11131 A68 2.07619 -0.00095 0.00000 -0.00890 -0.00915 2.06704 A69 2.10863 0.00043 0.00000 0.00504 0.00498 2.11361 A70 2.07722 -0.00019 0.00000 -0.00133 -0.00134 2.07588 A71 2.09727 -0.00024 0.00000 -0.00356 -0.00358 2.09369 A72 2.08097 -0.00060 0.00000 -0.00246 -0.00251 2.07846 A73 2.10193 0.00029 0.00000 0.00122 0.00124 2.10316 A74 2.10012 0.00032 0.00000 0.00131 0.00133 2.10145 A75 2.09353 -0.00004 0.00000 -0.00231 -0.00241 2.09112 A76 2.10029 0.00017 0.00000 0.00127 0.00124 2.10153 A77 2.08887 -0.00010 0.00000 0.00162 0.00158 2.09045 A78 2.11926 0.00124 0.00000 0.00840 0.00835 2.12761 A79 2.08328 -0.00101 0.00000 -0.00768 -0.00766 2.07562 A80 2.08059 -0.00023 0.00000 -0.00068 -0.00066 2.07993 D1 1.00352 0.00166 0.00000 0.04795 0.04691 1.05043 D2 -1.72433 0.00155 0.00000 0.00103 0.00053 -1.72380 D3 2.87652 -0.00181 0.00000 0.01106 0.01059 2.88711 D4 0.14868 -0.00192 0.00000 -0.03586 -0.03579 0.11289 D5 -0.98145 -0.00591 0.00000 -0.05695 -0.05659 -1.03804 D6 2.57389 -0.00602 0.00000 -0.10387 -0.10297 2.47092 D7 -0.97030 0.00066 0.00000 0.07479 0.07541 -0.89490 D8 2.27472 0.00108 0.00000 0.08490 0.08637 2.36109 D9 -2.92476 -0.00122 0.00000 0.07700 0.07710 -2.84766 D10 0.32027 -0.00080 0.00000 0.08710 0.08806 0.40832 D11 1.38721 -0.00312 0.00000 0.06272 0.06446 1.45166 D12 -1.65095 -0.00270 0.00000 0.07282 0.07541 -1.57554 D13 1.77657 0.00051 0.00000 0.30262 0.30124 2.07781 D14 -1.50096 0.00214 0.00000 0.30390 0.30247 -1.19849 D15 -0.16664 -0.00251 0.00000 0.22783 0.22923 0.06259 D16 2.83902 -0.00088 0.00000 0.22911 0.23046 3.06948 D17 -2.07673 -0.00262 0.00000 0.23654 0.23660 -1.84012 D18 0.92893 -0.00099 0.00000 0.23782 0.23783 1.16676 D19 0.23979 -0.00329 0.00000 -0.01418 -0.01369 0.22610 D20 -2.61314 -0.00226 0.00000 -0.05893 -0.05802 -2.67116 D21 2.96615 -0.00270 0.00000 0.03403 0.03386 3.00001 D22 0.11322 -0.00167 0.00000 -0.01072 -0.01047 0.10275 D23 -0.99029 0.00004 0.00000 -0.04677 -0.04443 -1.03473 D24 -2.61494 -0.00057 0.00000 -0.03897 -0.03817 -2.65311 D25 0.88878 -0.00191 0.00000 -0.12293 -0.12198 0.76679 D26 1.85893 -0.00060 0.00000 0.00148 0.00291 1.86184 D27 0.23429 -0.00120 0.00000 0.00928 0.00916 0.24345 D28 -2.54518 -0.00254 0.00000 -0.07467 -0.07465 -2.61983 D29 0.63368 0.00270 0.00000 0.12220 0.11813 0.75181 D30 -2.51301 0.00242 0.00000 0.05043 0.06023 -2.45278 D31 2.62491 0.00079 0.00000 0.11234 0.10605 2.73096 D32 -0.52177 0.00051 0.00000 0.04058 0.04815 -0.47362 D33 -1.63186 0.00117 0.00000 0.12587 0.11918 -1.51268 D34 1.50464 0.00088 0.00000 0.05411 0.06128 1.56592 D35 0.24529 0.00014 0.00000 -0.04845 -0.04808 0.19721 D36 -3.07434 0.00139 0.00000 0.08267 0.08342 -2.99092 D37 1.92974 -0.00019 0.00000 -0.12097 -0.12155 1.80819 D38 -1.38989 0.00106 0.00000 0.01015 0.00995 -1.37994 D39 -2.53873 -0.00073 0.00000 -0.12675 -0.12711 -2.66584 D40 0.42482 0.00052 0.00000 0.00437 0.00439 0.42921 D41 0.23411 -0.00210 0.00000 -0.13158 -0.12741 0.10670 D42 -3.07425 -0.00133 0.00000 -0.14544 -0.14279 3.06615 D43 -2.89250 -0.00134 0.00000 0.08255 0.08567 -2.80683 D44 0.08232 -0.00057 0.00000 0.06868 0.07029 0.15261 D45 -1.39234 -0.00026 0.00000 0.11018 0.11123 -1.28112 D46 1.75630 -0.00185 0.00000 0.08384 0.08491 1.84121 D47 1.73519 -0.00098 0.00000 -0.09097 -0.09204 1.64315 D48 -1.39935 -0.00257 0.00000 -0.11732 -0.11836 -1.51771 D49 1.36082 -0.00326 0.00000 0.13319 0.13270 1.49352 D50 -1.86587 0.00399 0.00000 0.20305 0.20217 -1.66370 D51 -1.62953 -0.00409 0.00000 0.14348 0.14436 -1.48517 D52 1.42697 0.00316 0.00000 0.21334 0.21382 1.64079 D53 -3.08610 -0.00350 0.00000 -0.03649 -0.03690 -3.12299 D54 -0.02739 0.00319 0.00000 0.03008 0.03049 0.00310 D55 -3.10580 -0.00012 0.00000 -0.00613 -0.00612 -3.11193 D56 -1.01539 -0.00010 0.00000 -0.00590 -0.00590 -1.02128 D57 1.09167 -0.00000 0.00000 -0.00537 -0.00538 1.08629 D58 3.13655 0.00073 0.00000 0.03406 0.03408 -3.11256 D59 0.00187 -0.00083 0.00000 0.00824 0.00822 0.01009 D60 -3.07895 -0.00010 0.00000 -0.00436 -0.00436 -3.08330 D61 -0.98937 -0.00020 0.00000 -0.00443 -0.00443 -0.99380 D62 1.11994 -0.00007 0.00000 -0.00309 -0.00309 1.11686 D63 2.96259 0.00199 0.00000 0.10702 0.10749 3.07008 D64 -0.12496 0.00117 0.00000 0.05175 0.05214 -0.07282 D65 -0.00225 0.00058 0.00000 -0.02307 -0.02300 -0.02524 D66 -3.08980 -0.00023 0.00000 -0.07834 -0.07835 3.11504 D67 -3.00146 -0.00130 0.00000 -0.08136 -0.08064 -3.08210 D68 0.16691 -0.00102 0.00000 -0.08342 -0.08278 0.08412 D69 -0.03256 0.00006 0.00000 0.04738 0.04728 0.01472 D70 3.13580 0.00034 0.00000 0.04533 0.04514 -3.10224 D71 0.02852 -0.00080 0.00000 -0.01482 -0.01473 0.01379 D72 -3.12812 -0.00027 0.00000 -0.00702 -0.00703 -3.13514 D73 3.11574 0.00002 0.00000 0.04072 0.04096 -3.12649 D74 -0.04090 0.00054 0.00000 0.04852 0.04867 0.00777 D75 -0.02022 0.00035 0.00000 0.02895 0.02891 0.00868 D76 3.13097 0.00042 0.00000 0.01219 0.01217 -3.14004 D77 3.13651 -0.00017 0.00000 0.02109 0.02114 -3.12553 D78 0.00452 -0.00011 0.00000 0.00433 0.00441 0.00893 D79 -0.01451 0.00030 0.00000 -0.00468 -0.00469 -0.01920 D80 -3.12581 -0.00033 0.00000 -0.03224 -0.03210 3.12528 D81 3.11749 0.00023 0.00000 0.01206 0.01202 3.12951 D82 0.00619 -0.00039 0.00000 -0.01549 -0.01538 -0.00919 D83 0.04115 -0.00049 0.00000 -0.03400 -0.03383 0.00732 D84 -3.12748 -0.00077 0.00000 -0.03204 -0.03178 3.12393 D85 -3.13058 0.00013 0.00000 -0.00665 -0.00657 -3.13715 D86 -0.01602 -0.00015 0.00000 -0.00470 -0.00452 -0.02054 D87 3.01679 0.00140 0.00000 0.02573 0.02582 3.04260 D88 -0.09264 0.00016 0.00000 -0.01722 -0.01738 -0.11002 D89 0.01428 0.00016 0.00000 0.02709 0.02704 0.04132 D90 -3.09515 -0.00108 0.00000 -0.01586 -0.01616 -3.11131 D91 -3.07131 -0.00149 0.00000 -0.00699 -0.00710 -3.07841 D92 0.08081 -0.00150 0.00000 -0.01183 -0.01189 0.06892 D93 -0.05291 0.00086 0.00000 -0.00057 -0.00062 -0.05353 D94 3.09921 0.00085 0.00000 -0.00541 -0.00541 3.09380 D95 0.02347 -0.00094 0.00000 -0.03408 -0.03407 -0.01060 D96 -3.13020 -0.00048 0.00000 -0.01922 -0.01916 3.13383 D97 3.13332 0.00031 0.00000 0.00869 0.00843 -3.14143 D98 -0.02035 0.00077 0.00000 0.02355 0.02334 0.00300 D99 -0.02337 0.00067 0.00000 0.01326 0.01321 -0.01016 D100 3.13792 0.00030 0.00000 0.00962 0.00960 -3.13566 D101 3.13044 0.00020 0.00000 -0.00178 -0.00188 3.12856 D102 0.00855 -0.00017 0.00000 -0.00543 -0.00548 0.00307 D103 -0.01478 0.00038 0.00000 0.01342 0.01343 -0.00135 D104 -3.12246 -0.00048 0.00000 -0.00644 -0.00643 -3.12888 D105 3.10714 0.00075 0.00000 0.01706 0.01703 3.12416 D106 -0.00054 -0.00011 0.00000 -0.00280 -0.00283 -0.00337 D107 0.05380 -0.00112 0.00000 -0.01963 -0.01963 0.03418 D108 -3.09830 -0.00111 0.00000 -0.01484 -0.01487 -3.11317 D109 -3.12148 -0.00026 0.00000 0.00009 0.00010 -3.12138 D110 0.00960 -0.00025 0.00000 0.00488 0.00485 0.01445 Item Value Threshold Converged? Maximum Force 0.008800 0.000450 NO RMS Force 0.001804 0.000300 NO Maximum Displacement 1.565447 0.001800 NO RMS Displacement 0.335862 0.001200 NO Predicted change in Energy=-3.734339D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434849 -0.315388 -0.381986 2 6 0 0.250948 -0.740554 0.950017 3 6 0 1.156591 -0.696850 2.011349 4 6 0 2.367701 -0.028439 2.131684 5 6 0 2.996599 -1.587920 -0.089158 6 6 0 2.011975 -1.565278 -0.857567 7 6 0 1.571309 -2.030449 -2.186209 8 8 0 1.771081 -1.453178 -3.230677 9 8 0 0.925090 -3.210889 -2.073859 10 6 0 0.470024 -3.772085 -3.318572 11 1 0 -0.048531 -4.691965 -3.047343 12 1 0 -0.206340 -3.081453 -3.828982 13 1 0 1.318095 -3.987518 -3.973937 14 6 0 4.297047 -1.769625 0.463843 15 8 0 5.170335 -0.914440 0.497494 16 8 0 4.448198 -3.020009 0.980346 17 6 0 5.722411 -3.267684 1.590508 18 1 0 5.699421 -4.315558 1.892440 19 1 0 6.535541 -3.089107 0.882015 20 1 0 5.869594 -2.624140 2.463790 21 1 0 3.073681 -0.511228 2.808038 22 6 0 2.734360 1.328005 1.764345 23 6 0 1.773710 2.297170 1.401368 24 6 0 2.157747 3.606704 1.138648 25 6 0 3.504820 3.975748 1.215064 26 6 0 4.470706 3.022271 1.546736 27 6 0 4.090995 1.712925 1.823038 28 1 0 4.838968 0.964619 2.065175 29 1 0 5.519689 3.301868 1.592180 30 1 0 3.801735 5.001016 1.010424 31 1 0 1.405387 4.341219 0.866583 32 1 0 0.731502 2.011099 1.327733 33 1 0 0.985683 -1.459546 2.772612 34 1 0 -0.555703 -1.460552 1.080117 35 1 0 -0.363421 -0.721427 -1.009635 36 6 0 0.784666 1.078683 -0.892040 37 6 0 1.901312 1.511207 -1.624784 38 6 0 1.975881 2.823017 -2.098958 39 6 0 0.944072 3.730679 -1.870110 40 6 0 -0.183637 3.311402 -1.165615 41 6 0 -0.264032 1.998743 -0.704300 42 1 0 -1.160601 1.675044 -0.178768 43 1 0 -1.006613 3.998427 -0.985082 44 1 0 1.009836 4.747568 -2.248286 45 1 0 2.855861 3.131181 -2.656870 46 1 0 2.725125 0.844456 -1.826572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410255 0.000000 3 C 2.528731 1.395896 0.000000 4 C 3.183833 2.526675 1.388540 0.000000 5 C 2.875352 3.055570 2.931171 2.785611 0.000000 6 C 2.067783 2.654947 3.117134 3.379946 1.249179 7 C 2.736457 3.639106 4.423796 4.825607 2.573890 8 O 3.345911 4.505201 5.331835 5.580390 3.374788 9 O 3.389203 3.962430 4.802386 5.467697 3.296092 10 C 4.535805 5.240136 6.191648 6.879052 4.645781 11 H 5.147058 5.628696 6.557715 7.376244 5.259161 12 H 4.465872 5.341137 6.453942 7.174686 5.145459 13 H 5.212175 5.993905 6.832146 7.352182 4.864870 14 C 4.212696 4.203126 3.661705 3.088009 1.424778 15 O 4.853573 4.943216 4.295259 3.363084 2.350077 16 O 5.027713 4.776373 4.158691 3.821458 2.302577 17 C 6.369073 6.060818 5.256711 4.694642 3.615652 18 H 6.992145 6.584426 5.809173 5.434794 4.321109 19 H 6.819799 6.709428 5.994280 5.319798 3.964953 20 H 6.554787 6.116255 5.111902 4.371637 3.980627 21 H 4.144641 3.387131 2.084323 1.090389 3.091756 22 C 3.548975 3.333076 2.578837 1.452348 3.465091 23 C 3.434874 3.427869 3.117221 2.508913 4.337170 24 C 4.545713 4.750801 4.503831 3.774184 5.403266 25 C 5.512634 5.735977 5.289747 4.262246 5.737044 26 C 5.581046 5.685181 5.003108 3.751216 5.109109 27 C 4.726901 4.639794 3.801737 2.469282 3.968598 28 H 5.198392 5.020071 4.040208 2.664160 3.814567 29 H 6.545034 6.671820 5.933134 4.617038 5.753512 30 H 6.445066 6.751101 6.361157 5.348747 6.728402 31 H 4.917811 5.211920 5.172479 4.649779 6.212897 32 H 2.902359 2.818723 2.825070 2.735544 4.482319 33 H 3.400590 2.092520 1.091071 2.090175 3.499999 34 H 2.104837 1.089040 2.093414 3.420969 3.741961 35 H 1.093639 2.053790 3.381920 4.219851 3.589961 36 C 1.525110 2.643417 3.423523 3.588122 3.556408 37 C 2.651699 3.797858 4.318749 4.086451 3.628001 38 C 3.895171 4.997067 5.473146 5.116899 4.953536 39 C 4.341023 5.331553 5.891850 5.672040 5.972616 40 C 3.761676 4.591635 5.287287 5.341914 5.939362 41 C 2.438755 3.241253 4.081561 4.367870 4.886130 42 H 2.559020 3.016910 3.973900 4.548512 5.285573 43 H 4.588087 5.271054 5.975256 6.108672 6.930776 44 H 5.426528 6.397229 6.914313 6.621040 6.981938 45 H 4.786986 5.897927 6.271652 5.757755 5.374278 46 H 2.945748 4.042679 4.423297 4.069089 3.001459 6 7 8 9 10 6 C 0.000000 7 C 1.475080 0.000000 8 O 2.387938 1.209985 0.000000 9 O 2.317051 1.350429 2.267923 0.000000 10 C 3.647487 2.351249 2.660414 1.439214 0.000000 11 H 4.337855 3.232507 3.719455 2.022176 1.090250 12 H 4.006123 2.638815 2.630483 2.092210 1.093142 13 H 4.007553 2.662744 2.679647 2.089952 1.093224 14 C 2.647534 3.810572 4.486661 4.459515 5.741309 15 O 3.497859 4.626092 5.073897 5.468788 6.694880 16 O 3.380732 4.391218 5.230166 4.666572 5.905268 17 C 4.760104 5.746824 6.492247 6.036978 7.207015 18 H 5.359462 6.236859 7.061969 6.304448 7.402473 19 H 5.080438 5.931135 6.503121 6.342648 7.409581 20 H 5.199406 6.360048 7.113081 6.736665 7.994301 21 H 3.959154 5.432096 6.249010 5.978088 7.412663 22 C 3.970811 5.314017 5.797683 6.213439 7.548124 23 C 4.480855 5.624941 5.959946 6.567806 7.798288 24 C 5.545765 6.570850 6.696485 7.636702 8.784176 25 C 6.101422 7.168091 7.227980 8.313830 9.475904 26 C 5.733378 6.918913 7.081052 8.033205 9.264985 27 C 4.717476 6.036202 6.398926 7.032262 8.344635 28 H 4.789017 6.141848 6.580556 7.062925 8.396950 29 H 6.480311 7.635414 7.740961 8.773038 9.982756 30 H 7.057538 8.039575 7.985432 9.231645 10.334787 31 H 6.182827 7.067194 7.106076 8.118573 9.176935 32 H 4.382422 5.420995 5.819025 6.235180 7.423055 33 H 3.773944 5.025813 6.054451 5.153558 6.535769 34 H 3.218471 3.939270 4.898665 3.899229 5.073831 35 H 2.525414 2.615539 3.166162 2.998375 3.915652 36 C 2.915134 3.458379 3.585047 4.451612 5.432956 37 C 3.172637 3.601032 3.373934 4.842816 5.729806 38 C 4.560645 4.871080 4.428157 6.124770 6.873895 39 C 5.496619 5.803787 5.422865 6.944583 7.655993 40 C 5.357015 5.714615 5.548570 6.677909 7.432246 41 C 4.231542 4.668932 4.737091 5.516337 6.377752 42 H 4.585379 5.022334 5.262574 5.640374 6.495269 43 H 6.331110 6.666014 6.517536 7.542622 8.246605 44 H 6.541437 6.801516 6.324068 7.960819 8.603569 45 H 5.099643 5.339852 4.745772 6.655046 7.333836 46 H 2.693394 3.118607 2.856717 4.443771 5.350140 11 12 13 14 15 11 H 0.000000 12 H 1.797113 0.000000 13 H 1.795130 1.779289 0.000000 14 C 6.304963 6.358438 5.786804 0.000000 15 O 7.353375 7.233462 6.654115 1.222744 0.000000 16 O 6.264048 6.693141 5.939574 1.361280 2.277729 17 C 7.539364 8.034653 7.132966 2.354829 2.652777 18 H 7.588287 8.314788 7.329257 3.238721 3.713947 19 H 7.833200 8.224750 7.183951 2.631873 2.596309 20 H 8.347017 8.759286 8.001204 2.683820 2.697843 21 H 7.842975 7.836749 7.820605 2.928385 3.145975 22 C 8.193708 7.705604 7.949117 3.705213 3.545060 23 C 8.482901 7.759300 8.282439 4.876987 4.761144 24 C 9.552910 8.660120 9.193244 5.825536 5.470604 25 C 10.291922 9.434998 9.753004 5.848184 5.215629 26 C 10.051791 9.382353 9.463293 4.915798 4.133773 27 C 9.048697 8.567291 8.590049 3.744065 3.134500 28 H 9.056624 8.750252 8.566859 3.214658 2.469472 29 H 10.790349 10.145107 10.088122 5.337418 4.370085 30 H 11.191243 10.237716 10.573839 6.810702 6.093340 31 H 9.951438 8.929841 9.633593 6.772468 6.475571 32 H 8.042438 7.307896 8.027154 5.268140 5.380643 33 H 6.737211 6.901634 7.212286 4.048666 4.794228 34 H 5.266420 5.181565 5.953161 4.901480 5.781453 35 H 4.473989 3.680096 4.720374 4.998982 5.738567 36 C 6.216103 5.187914 5.953909 4.721027 5.013725 37 C 6.656193 5.513003 6.007881 4.567906 4.590680 38 C 7.840449 6.528233 7.094477 5.748749 5.560097 39 C 8.562247 7.180931 8.008529 6.851505 6.711481 40 C 8.222715 6.925506 7.963423 6.967675 7.020591 41 C 7.092381 5.964508 7.002069 6.030638 6.281982 42 H 7.071367 6.071156 7.253403 6.485724 6.873392 43 H 8.982971 7.671564 8.838147 7.968602 8.030504 44 H 9.532231 8.079062 8.909243 7.786861 7.543699 45 H 8.354016 7.024795 7.401031 5.986131 5.627953 46 H 6.311530 5.293004 5.471643 3.814493 3.804477 16 17 18 19 20 16 O 0.000000 17 C 1.434315 0.000000 18 H 2.018891 1.090748 0.000000 19 H 2.090800 1.093176 1.795616 0.000000 20 H 2.092291 1.094730 1.793403 1.778115 0.000000 21 H 3.394663 4.012007 4.712298 4.726468 3.521368 22 C 4.738894 5.484435 6.376346 5.893926 5.092972 23 C 5.966786 6.826098 7.705876 7.208102 6.490323 24 C 7.013169 7.756817 8.710561 8.004050 7.372735 25 C 7.062979 7.584588 8.603538 7.694697 7.121095 26 C 6.068809 6.413440 7.448018 6.484931 5.888958 27 C 4.820621 5.246147 6.239748 5.469995 4.731185 28 H 4.148109 4.349502 5.352614 4.550925 3.755033 29 H 6.441162 6.572679 7.625459 6.510057 5.999976 30 H 8.047090 8.508637 9.548702 8.540508 8.033139 31 H 7.966136 8.778165 9.717556 9.029312 8.425939 32 H 6.264708 7.269373 8.063852 7.739357 7.012564 33 H 4.199556 5.206085 5.581293 6.085290 5.030331 34 H 5.242221 6.552933 6.923691 7.278542 6.674798 35 H 5.691677 7.090946 7.622195 7.535245 7.384813 36 C 5.807458 7.031022 7.810632 7.320540 7.129445 37 C 5.814229 6.912070 7.794080 6.994499 7.040227 38 C 7.052334 8.046445 8.986393 8.039273 8.102542 39 C 8.122548 9.153441 10.075319 9.238408 9.133848 40 C 8.133008 9.260777 10.106067 9.502982 9.221976 41 C 7.087384 8.296921 9.065110 8.639260 8.308382 42 H 7.405789 8.656602 9.340081 9.113342 8.653886 43 H 9.103643 10.232781 11.062250 10.516809 10.150632 44 H 9.087445 10.059273 11.012632 10.086906 10.008146 45 H 7.321340 8.197732 9.178016 8.047095 8.272090 46 H 5.077584 6.129425 7.021625 6.109716 6.350279 21 22 23 24 25 21 H 0.000000 22 C 2.141778 0.000000 23 C 3.399374 1.412049 0.000000 24 C 4.536867 2.432375 1.389743 0.000000 25 C 4.780837 2.811737 2.418486 1.398799 0.000000 26 C 4.003521 2.435732 2.796550 2.420305 1.397162 27 C 2.636667 1.411407 2.426718 2.791458 2.415285 28 H 2.417894 2.156832 3.407659 3.876598 3.401403 29 H 4.690519 3.418163 3.883065 3.406064 2.157784 30 H 5.843485 3.898551 3.402427 2.159455 1.086835 31 H 5.486229 3.413445 2.144714 1.086084 2.159312 32 H 3.746898 2.160715 1.083262 2.148461 3.400564 33 H 2.293534 3.441644 4.076053 5.450730 6.189865 34 H 4.130297 4.366775 4.432814 5.748332 6.786709 35 H 5.141253 4.635879 4.414996 5.450149 6.478890 36 C 4.632276 3.304519 2.778963 3.521353 4.498011 37 C 5.011448 3.494814 3.129156 3.477559 4.087779 38 C 6.033322 4.211349 3.545374 3.336065 3.827425 39 C 6.664389 4.710333 3.666854 3.246690 4.016937 40 C 6.404104 4.586201 3.383678 3.298319 4.440012 41 C 5.456813 3.941376 2.945384 3.441948 4.668699 42 H 5.624051 4.366560 3.390288 4.059351 5.385365 43 H 7.167535 5.355874 4.039755 3.831038 5.019381 44 H 7.581610 5.546945 4.461831 3.753744 4.337677 45 H 6.571135 4.776332 4.282047 3.888372 4.015758 46 H 4.841382 3.623339 3.665401 4.091999 4.434463 26 27 28 29 30 26 C 0.000000 27 C 1.391010 0.000000 28 H 2.153678 1.085383 0.000000 29 H 1.086557 2.149233 2.479887 0.000000 30 H 2.156522 3.399346 4.298937 2.485340 0.000000 31 H 3.405645 3.877529 4.962614 4.305140 2.489680 32 H 3.879701 3.408876 4.302351 4.966161 4.297281 33 H 5.808170 4.539739 4.607043 6.679947 7.264593 34 H 6.751164 5.675799 5.996188 7.736488 7.793843 35 H 6.627148 5.813083 6.273919 7.587314 7.360402 36 C 4.828255 4.325011 5.019511 5.790884 5.301582 37 C 4.352429 4.089362 4.748092 5.162169 4.768092 38 C 4.422097 4.592175 5.384321 5.139297 4.212563 39 C 4.961232 5.254883 6.189327 5.753920 4.251761 40 C 5.394753 5.455242 6.416538 6.335098 4.844908 41 C 5.341584 5.043351 5.897458 6.357939 5.337076 42 H 6.041855 5.620314 6.444751 7.099936 6.091063 43 H 6.112611 6.252573 7.258022 7.051248 5.301645 44 H 5.418161 5.939552 6.897746 6.097377 4.298619 45 H 4.504430 4.858661 5.560972 5.017922 4.223744 46 H 4.378257 3.992429 4.430402 5.053348 5.146322 31 32 33 34 35 31 H 0.000000 32 H 2.469057 0.000000 33 H 6.120292 3.767978 0.000000 34 H 6.127971 3.710872 2.289195 0.000000 35 H 5.681484 3.758836 4.082928 2.224936 0.000000 36 C 3.757950 2.408240 4.462364 3.483347 2.138301 37 C 3.802870 3.214919 5.385243 4.710070 3.239147 38 C 3.380065 3.734957 6.561481 5.904608 4.384295 39 C 2.841665 3.637079 6.963838 6.156464 4.719238 40 C 2.777652 2.957204 6.295943 5.287087 4.039847 41 C 3.277473 2.262830 5.060679 3.903324 2.739057 42 H 3.845197 2.441830 4.810701 3.432588 2.658743 43 H 3.060051 3.509933 6.919464 5.853958 4.763541 44 H 3.166069 4.511502 7.983625 7.215950 5.773214 45 H 3.997849 4.652371 7.351981 6.832851 5.283914 46 H 4.606751 3.909633 5.430154 4.952346 3.557877 36 37 38 39 40 36 C 0.000000 37 C 1.403883 0.000000 38 C 2.432765 1.396870 0.000000 39 C 2.831098 2.429516 1.393145 0.000000 40 C 2.448977 2.792588 2.402742 1.394215 0.000000 41 C 1.407666 2.402851 2.764364 2.412101 1.393682 42 H 2.156031 3.390150 3.852596 3.393512 2.146157 43 H 3.426696 3.879627 3.393756 2.158735 1.087145 44 H 3.918012 3.414310 2.158573 1.086925 2.158501 45 H 3.408405 2.144920 1.086552 2.152516 3.390409 46 H 2.166470 1.078863 2.133135 3.391803 3.870864 41 42 43 44 45 41 C 0.000000 42 H 1.088486 0.000000 43 H 2.151511 2.464135 0.000000 44 H 3.400393 4.293496 2.494587 0.000000 45 H 3.850802 4.938957 4.297173 2.487459 0.000000 46 H 3.395134 4.301628 4.957975 4.284197 2.436309 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.269518 1.464257 1.140382 2 6 0 -0.428764 0.672891 2.296755 3 6 0 -0.300024 -0.710645 2.430091 4 6 0 0.238606 -1.650447 1.561361 5 6 0 -1.750044 -0.655979 -0.116715 6 6 0 -1.753179 0.587981 -0.002693 7 6 0 -2.393628 1.797791 -0.552281 8 8 0 -2.036547 2.387406 -1.546721 9 8 0 -3.455246 2.146208 0.206159 10 6 0 -4.173108 3.305470 -0.254410 11 1 0 -4.966197 3.462593 0.477005 12 1 0 -3.512111 4.174782 -0.302760 13 1 0 -4.595143 3.124988 -1.246606 14 6 0 -1.976085 -1.989818 -0.563673 15 8 0 -1.232184 -2.616475 -1.304630 16 8 0 -3.124236 -2.502008 -0.041662 17 6 0 -3.401711 -3.858303 -0.416801 18 1 0 -4.370250 -4.088960 0.028688 19 1 0 -3.443972 -3.961447 -1.504279 20 1 0 -2.634452 -4.536126 -0.029114 21 1 0 -0.193128 -2.646382 1.664650 22 6 0 1.458620 -1.613845 0.774253 23 6 0 2.450029 -0.626576 0.964755 24 6 0 3.640741 -0.675896 0.249802 25 6 0 3.863595 -1.696826 -0.680077 26 6 0 2.881396 -2.665939 -0.899545 27 6 0 1.692785 -2.629037 -0.177914 28 1 0 0.919854 -3.369868 -0.356253 29 1 0 3.044837 -3.451665 -1.632026 30 1 0 4.796444 -1.733414 -1.236553 31 1 0 4.395384 0.088012 0.412710 32 1 0 2.274506 0.173181 1.674005 33 1 0 -0.891783 -1.135437 3.242377 34 1 0 -1.018994 1.144523 3.081102 35 1 0 -0.687844 2.459185 1.316918 36 6 0 0.963920 1.612013 0.255644 37 6 0 1.131528 1.313885 -1.105941 38 6 0 2.321843 1.634844 -1.762739 39 6 0 3.365879 2.267836 -1.091798 40 6 0 3.207468 2.593839 0.254479 41 6 0 2.014701 2.285872 0.906257 42 1 0 1.892067 2.569021 1.950090 43 1 0 4.003733 3.098619 0.795814 44 1 0 4.285815 2.518063 -1.613823 45 1 0 2.425423 1.385284 -2.815158 46 1 0 0.351229 0.823797 -1.667093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2570946 0.1964558 0.1368117 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2316.4665940554 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.42D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994101 0.000608 0.007389 0.108206 Ang= 12.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.10498556 A.U. after 16 cycles NFock= 16 Conv=0.53D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.000051821 0.001436638 -0.003430799 2 6 -0.003784770 0.003005511 -0.001220239 3 6 0.000718277 -0.001219847 0.004485937 4 6 -0.000339877 -0.001640382 0.001924277 5 6 0.000366890 0.000732077 -0.002370543 6 6 -0.002791297 0.010423764 -0.003048289 7 6 0.004298040 -0.005382379 0.004499809 8 8 -0.000998691 0.001301914 -0.001259275 9 8 -0.001756895 0.000862613 -0.001898796 10 6 0.000015709 -0.000387162 -0.000009065 11 1 -0.000048094 -0.000012717 -0.000192810 12 1 -0.000155703 0.000008947 0.000045630 13 1 -0.000021871 -0.000050693 0.000034833 14 6 0.002870122 0.001028377 0.003007393 15 8 0.000687755 -0.003114626 -0.001308652 16 8 -0.000231423 0.001110767 0.000665006 17 6 0.000525602 -0.000361853 -0.000100441 18 1 0.000055749 -0.000000232 0.000028616 19 1 0.000006336 -0.000110103 -0.000013719 20 1 -0.000166995 0.000068946 -0.000205753 21 1 0.000186079 0.001931970 0.000825538 22 6 0.002386463 0.000730481 -0.006958718 23 6 0.003313481 0.000192401 0.010034621 24 6 0.000739891 0.002120134 0.003600079 25 6 -0.000426485 -0.000984136 -0.000510304 26 6 0.000168655 -0.000028516 -0.000212985 27 6 -0.000607723 -0.000318802 0.002234766 28 1 0.000046351 0.000829275 0.000157417 29 1 0.000045896 -0.000143159 0.000122934 30 1 -0.000193009 0.000200786 0.000187303 31 1 0.001105889 -0.000637418 0.001565693 32 1 0.004551826 0.003143362 0.008868038 33 1 0.000499408 -0.000820338 -0.001120216 34 1 0.001223256 -0.001005799 -0.000336196 35 1 0.001902139 -0.000410778 -0.001965774 36 6 -0.004533793 -0.003483501 -0.008477852 37 6 -0.003656329 -0.004654545 0.003161050 38 6 -0.000466184 0.000021857 -0.001435531 39 6 0.000944885 -0.000456877 -0.002501711 40 6 -0.002745416 -0.002779429 -0.001507197 41 6 -0.005774851 0.003037150 -0.006495324 42 1 0.000612845 0.000446113 0.000227445 43 1 -0.000318697 -0.000207261 -0.000086373 44 1 0.000347188 0.000039140 0.000228023 45 1 0.000142872 -0.000185349 0.000134714 46 1 0.001204678 -0.004276320 0.000627443 ------------------------------------------------------------------- Cartesian Forces: Max 0.010423764 RMS 0.002577105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030056476 RMS 0.007437764 Search for a saddle point. Step number 20 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02901 -0.02251 0.00694 0.01088 0.01182 Eigenvalues --- 0.01206 0.01422 0.01516 0.01607 0.01717 Eigenvalues --- 0.01832 0.01881 0.01929 0.02031 0.02071 Eigenvalues --- 0.02111 0.02123 0.02124 0.02137 0.02148 Eigenvalues --- 0.02150 0.02151 0.02152 0.02157 0.02159 Eigenvalues --- 0.02164 0.02175 0.02204 0.02298 0.02330 Eigenvalues --- 0.02385 0.02745 0.03680 0.04710 0.04932 Eigenvalues --- 0.05445 0.05640 0.05950 0.06775 0.07592 Eigenvalues --- 0.07802 0.09354 0.09492 0.10163 0.10172 Eigenvalues --- 0.10637 0.10643 0.14682 0.15654 0.15889 Eigenvalues --- 0.15994 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16007 0.16010 0.16022 0.16042 Eigenvalues --- 0.16084 0.18316 0.19920 0.21999 0.22001 Eigenvalues --- 0.22009 0.22016 0.22389 0.23423 0.23472 Eigenvalues --- 0.23870 0.24726 0.24890 0.24996 0.25004 Eigenvalues --- 0.25009 0.25067 0.25640 0.27172 0.30354 Eigenvalues --- 0.31330 0.32257 0.33261 0.34271 0.34423 Eigenvalues --- 0.34443 0.34447 0.34453 0.34455 0.34754 Eigenvalues --- 0.34758 0.34777 0.34778 0.34866 0.34954 Eigenvalues --- 0.35127 0.35149 0.35153 0.35175 0.35181 Eigenvalues --- 0.35182 0.35188 0.35227 0.35500 0.35726 Eigenvalues --- 0.37134 0.39797 0.40042 0.41455 0.41599 Eigenvalues --- 0.41832 0.42038 0.44053 0.45312 0.45373 Eigenvalues --- 0.45880 0.46348 0.46403 0.46462 0.46688 Eigenvalues --- 0.46984 0.54143 0.55208 0.56502 0.64619 Eigenvalues --- 0.96760 0.97838 Eigenvectors required to have negative eigenvalues: R9 R2 D17 D25 D28 1 0.61514 0.51344 0.17119 -0.14298 -0.12659 D39 D47 D12 D11 D48 1 -0.12137 -0.12087 0.11584 0.11412 -0.10921 RFO step: Lambda0=1.488709476D-03 Lambda=-4.57328462D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.667 Iteration 1 RMS(Cart)= 0.22744236 RMS(Int)= 0.00487368 Iteration 2 RMS(Cart)= 0.01204960 RMS(Int)= 0.00065166 Iteration 3 RMS(Cart)= 0.00004643 RMS(Int)= 0.00065145 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00065145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66500 0.01590 0.00000 0.03168 0.03175 2.69674 R2 3.90754 -0.00787 0.00000 -0.18792 -0.18843 3.71912 R3 2.06668 -0.00011 0.00000 0.00125 0.00125 2.06792 R4 2.88204 -0.00930 0.00000 -0.00748 -0.00748 2.87456 R5 2.63786 0.02601 0.00000 0.00867 0.00800 2.64586 R6 2.05799 -0.00028 0.00000 -0.00028 -0.00028 2.05771 R7 2.62396 0.01490 0.00000 0.03878 0.03765 2.66161 R8 2.06183 -0.00029 0.00000 -0.00014 -0.00014 2.06168 R9 5.26404 0.00706 0.00000 -0.15039 -0.14939 5.11465 R10 2.06054 -0.00022 0.00000 0.00092 0.00092 2.06146 R11 2.74454 0.00275 0.00000 0.01485 0.01485 2.75939 R12 2.36061 0.00281 0.00000 0.01198 0.01255 2.37315 R13 2.69244 0.00440 0.00000 0.01306 0.01306 2.70550 R14 2.78750 -0.00034 0.00000 0.00478 0.00478 2.79228 R15 2.28654 0.00154 0.00000 0.00075 0.00075 2.28729 R16 2.55194 0.00041 0.00000 0.00018 0.00018 2.55212 R17 2.71972 0.00034 0.00000 0.00030 0.00030 2.72002 R18 2.06027 -0.00001 0.00000 -0.00005 -0.00005 2.06022 R19 2.06574 0.00008 0.00000 0.00008 0.00008 2.06582 R20 2.06589 -0.00003 0.00000 -0.00008 -0.00008 2.06582 R21 2.31065 -0.00172 0.00000 -0.00193 -0.00193 2.30872 R22 2.57245 -0.00049 0.00000 -0.00119 -0.00119 2.57126 R23 2.71046 0.00032 0.00000 -0.00006 -0.00006 2.71040 R24 2.06121 0.00001 0.00000 -0.00002 -0.00002 2.06119 R25 2.06580 -0.00000 0.00000 -0.00002 -0.00002 2.06578 R26 2.06874 -0.00015 0.00000 -0.00030 -0.00030 2.06843 R27 2.66839 -0.00741 0.00000 -0.00958 -0.00957 2.65882 R28 2.66717 0.00099 0.00000 -0.00024 -0.00024 2.66693 R29 2.62623 0.00104 0.00000 0.00139 0.00140 2.62764 R30 2.04707 -0.00581 0.00000 -0.01004 -0.01004 2.03703 R31 2.64335 -0.00197 0.00000 -0.00214 -0.00213 2.64121 R32 2.05240 -0.00159 0.00000 -0.00283 -0.00283 2.04957 R33 2.64025 -0.00212 0.00000 -0.00434 -0.00434 2.63591 R34 2.05382 0.00010 0.00000 0.00022 0.00022 2.05404 R35 2.62863 -0.00105 0.00000 -0.00055 -0.00056 2.62807 R36 2.05329 0.00001 0.00000 0.00006 0.00006 2.05335 R37 2.05108 -0.00050 0.00000 -0.00280 -0.00280 2.04828 R38 2.65295 -0.00753 0.00000 -0.00559 -0.00547 2.64748 R39 2.66010 0.00324 0.00000 0.00431 0.00446 2.66456 R40 2.63970 -0.00033 0.00000 -0.00032 -0.00032 2.63938 R41 2.03876 0.00345 0.00000 0.01383 0.01383 2.05259 R42 2.63266 0.00061 0.00000 0.00094 0.00080 2.63346 R43 2.05329 -0.00001 0.00000 0.00050 0.00050 2.05379 R44 2.63468 0.00331 0.00000 0.00457 0.00443 2.63911 R45 2.05399 -0.00002 0.00000 -0.00003 -0.00003 2.05396 R46 2.63368 -0.00142 0.00000 -0.00051 -0.00050 2.63317 R47 2.05441 0.00010 0.00000 0.00025 0.00025 2.05466 R48 2.05694 -0.00053 0.00000 -0.00249 -0.00249 2.05445 A1 1.70566 -0.01745 0.00000 0.00925 0.00714 1.71281 A2 1.91235 0.00149 0.00000 0.00865 0.00813 1.92047 A3 2.24128 0.03006 0.00000 0.01383 0.01521 2.25649 A4 1.77247 0.00480 0.00000 -0.00275 -0.00219 1.77028 A5 1.87618 -0.00376 0.00000 0.00199 0.00243 1.87861 A6 1.89111 -0.01946 0.00000 -0.02963 -0.02993 1.86118 A7 2.24477 0.01063 0.00000 0.01274 0.01186 2.25662 A8 1.99187 -0.00686 0.00000 -0.00734 -0.00693 1.98494 A9 1.99372 -0.00635 0.00000 -0.00864 -0.00838 1.98534 A10 2.27424 0.01555 0.00000 0.03189 0.02996 2.30421 A11 1.98994 -0.01044 0.00000 -0.01845 -0.01754 1.97240 A12 1.99617 -0.00584 0.00000 -0.01189 -0.01096 1.98521 A13 1.42865 -0.01902 0.00000 -0.01842 -0.01930 1.40935 A14 1.98815 0.00453 0.00000 -0.00364 -0.00317 1.98498 A15 2.27558 0.01229 0.00000 0.02346 0.02191 2.29749 A16 1.67144 -0.00536 0.00000 -0.01598 -0.01530 1.65614 A17 1.83819 0.02841 0.00000 0.07283 0.07242 1.91061 A18 1.98992 -0.01774 0.00000 -0.03080 -0.03063 1.95929 A19 1.87792 0.01160 0.00000 0.02628 0.02608 1.90400 A20 1.53881 -0.00722 0.00000 0.00449 0.00253 1.54135 A21 2.85958 -0.00373 0.00000 -0.03717 -0.03701 2.82257 A22 2.06084 0.01105 0.00000 0.04273 0.04263 2.10347 A23 1.74155 -0.00565 0.00000 0.01243 0.01273 1.75428 A24 2.47159 -0.00463 0.00000 -0.05192 -0.05227 2.41932 A25 2.18675 -0.00146 0.00000 -0.00190 -0.00265 2.18410 A26 1.92163 0.00329 0.00000 0.00930 0.00855 1.93017 A27 2.17469 -0.00180 0.00000 -0.00639 -0.00714 2.16756 A28 2.00446 0.00069 0.00000 0.00303 0.00303 2.00750 A29 1.83820 0.00027 0.00000 0.00092 0.00092 1.83913 A30 1.93168 -0.00008 0.00000 0.00009 0.00009 1.93177 A31 1.92839 0.00000 0.00000 -0.00083 -0.00083 1.92756 A32 1.93364 -0.00016 0.00000 -0.00056 -0.00056 1.93308 A33 1.93033 -0.00011 0.00000 -0.00019 -0.00019 1.93014 A34 1.90136 0.00007 0.00000 0.00054 0.00054 1.90190 A35 2.18140 0.00253 0.00000 0.00718 0.00705 2.18846 A36 1.94524 -0.00080 0.00000 -0.00445 -0.00457 1.94067 A37 2.15637 -0.00171 0.00000 -0.00324 -0.00336 2.15301 A38 2.00277 0.00022 0.00000 0.00029 0.00029 2.00306 A39 1.83892 0.00015 0.00000 -0.00017 -0.00017 1.83875 A40 1.93572 0.00006 0.00000 -0.00075 -0.00075 1.93498 A41 1.93615 -0.00034 0.00000 -0.00046 -0.00046 1.93569 A42 1.93052 -0.00006 0.00000 0.00040 0.00040 1.93092 A43 1.92492 0.00010 0.00000 0.00033 0.00033 1.92524 A44 1.89755 0.00008 0.00000 0.00062 0.00062 1.89817 A45 2.13447 0.01140 0.00000 0.01583 0.01580 2.15027 A46 2.07928 -0.00961 0.00000 -0.00959 -0.00963 2.06965 A47 2.06852 -0.00215 0.00000 -0.00573 -0.00574 2.06279 A48 2.10289 0.00113 0.00000 0.00230 0.00229 2.10518 A49 2.08376 -0.00100 0.00000 -0.00292 -0.00298 2.08078 A50 2.09654 -0.00013 0.00000 0.00064 0.00058 2.09712 A51 2.09948 0.00102 0.00000 0.00269 0.00269 2.10216 A52 2.08655 -0.00030 0.00000 -0.00041 -0.00044 2.08611 A53 2.09713 -0.00072 0.00000 -0.00220 -0.00223 2.09490 A54 2.09287 -0.00118 0.00000 -0.00340 -0.00341 2.08946 A55 2.09635 0.00038 0.00000 0.00104 0.00103 2.09737 A56 2.09395 0.00081 0.00000 0.00241 0.00240 2.09635 A57 2.09534 -0.00111 0.00000 -0.00158 -0.00158 2.09375 A58 2.09640 0.00073 0.00000 0.00123 0.00123 2.09763 A59 2.09145 0.00038 0.00000 0.00036 0.00036 2.09180 A60 2.10695 0.00233 0.00000 0.00581 0.00582 2.11276 A61 2.07561 -0.00059 0.00000 -0.00022 -0.00022 2.07539 A62 2.10036 -0.00174 0.00000 -0.00559 -0.00559 2.09478 A63 2.26350 -0.01821 0.00000 -0.06987 -0.07028 2.19322 A64 1.96272 0.01331 0.00000 0.05227 0.05078 2.01350 A65 2.04970 0.00413 0.00000 0.00930 0.00873 2.05843 A66 2.10478 -0.00019 0.00000 -0.00220 -0.00201 2.10277 A67 2.11131 -0.00284 0.00000 -0.00645 -0.00657 2.10475 A68 2.06704 0.00304 0.00000 0.00853 0.00838 2.07542 A69 2.11361 -0.00092 0.00000 -0.00231 -0.00233 2.11128 A70 2.07588 0.00022 0.00000 0.00080 0.00076 2.07664 A71 2.09369 0.00070 0.00000 0.00147 0.00144 2.09513 A72 2.07846 0.00064 0.00000 0.00239 0.00224 2.08070 A73 2.10316 -0.00054 0.00000 -0.00228 -0.00221 2.10096 A74 2.10145 -0.00010 0.00000 -0.00006 0.00001 2.10146 A75 2.09112 -0.00054 0.00000 0.00151 0.00150 2.09262 A76 2.10153 0.00054 0.00000 0.00015 0.00013 2.10166 A77 2.09045 0.00000 0.00000 -0.00154 -0.00156 2.08889 A78 2.12761 -0.00312 0.00000 -0.00867 -0.00840 2.11921 A79 2.07562 0.00170 0.00000 0.00625 0.00604 2.08167 A80 2.07993 0.00143 0.00000 0.00251 0.00229 2.08222 D1 1.05043 -0.01043 0.00000 -0.07538 -0.07596 0.97446 D2 -1.72380 0.00012 0.00000 -0.06210 -0.06215 -1.78595 D3 2.88711 -0.01193 0.00000 -0.07257 -0.07343 2.81368 D4 0.11289 -0.00138 0.00000 -0.05929 -0.05962 0.05326 D5 -1.03804 -0.00611 0.00000 -0.09575 -0.09628 -1.13432 D6 2.47092 0.00443 0.00000 -0.08247 -0.08247 2.38845 D7 -0.89490 0.00674 0.00000 0.09430 0.09391 -0.80099 D8 2.36109 0.00264 0.00000 0.07943 0.07715 2.43824 D9 -2.84766 0.00888 0.00000 0.08334 0.08394 -2.76373 D10 0.40832 0.00478 0.00000 0.06847 0.06718 0.47550 D11 1.45166 0.02974 0.00000 0.11667 0.11713 1.56880 D12 -1.57554 0.02564 0.00000 0.10180 0.10038 -1.47516 D13 2.07781 -0.00801 0.00000 0.11121 0.11049 2.18830 D14 -1.19849 -0.01430 0.00000 0.03715 0.03698 -1.16151 D15 0.06259 -0.00036 0.00000 0.08553 0.08593 0.14852 D16 3.06948 -0.00665 0.00000 0.01146 0.01241 3.08189 D17 -1.84012 0.00458 0.00000 0.10103 0.10052 -1.73960 D18 1.16676 -0.00170 0.00000 0.02696 0.02700 1.19377 D19 0.22610 0.00900 0.00000 0.02137 0.02155 0.24765 D20 -2.67116 0.01432 0.00000 0.01609 0.01643 -2.65473 D21 3.00001 -0.00164 0.00000 0.00831 0.00799 3.00800 D22 0.10275 0.00369 0.00000 0.00303 0.00287 0.10562 D23 -1.03473 -0.00081 0.00000 0.02246 0.02273 -1.01200 D24 -2.65311 0.01396 0.00000 0.04765 0.04757 -2.60554 D25 0.76679 0.02119 0.00000 0.10391 0.10412 0.87091 D26 1.86184 -0.00665 0.00000 0.02705 0.02719 1.88903 D27 0.24345 0.00812 0.00000 0.05224 0.05204 0.29549 D28 -2.61983 0.01535 0.00000 0.10850 0.10858 -2.51125 D29 0.75181 -0.01144 0.00000 0.01312 0.01356 0.76537 D30 -2.45278 -0.00906 0.00000 -0.02025 -0.02300 -2.47578 D31 2.73096 -0.00717 0.00000 0.01035 0.01160 2.74256 D32 -0.47362 -0.00479 0.00000 -0.02302 -0.02496 -0.49858 D33 -1.51268 -0.02086 0.00000 -0.00989 -0.00880 -1.52148 D34 1.56592 -0.01849 0.00000 -0.04326 -0.04535 1.52057 D35 0.19721 0.01300 0.00000 0.01986 0.01965 0.21686 D36 -2.99092 0.00386 0.00000 0.03266 0.03248 -2.95844 D37 1.80819 0.01564 0.00000 0.06505 0.06572 1.87392 D38 -1.37994 0.00651 0.00000 0.07785 0.07856 -1.30138 D39 -2.66584 0.01740 0.00000 0.07271 0.07220 -2.59365 D40 0.42921 0.00827 0.00000 0.08551 0.08503 0.51424 D41 0.10670 0.00692 0.00000 -0.05910 -0.06161 0.04509 D42 3.06615 0.01440 0.00000 -0.02280 -0.02496 3.04119 D43 -2.80683 -0.00487 0.00000 0.03397 0.03262 -2.77421 D44 0.15261 0.00260 0.00000 0.07026 0.06928 0.22189 D45 -1.28112 -0.00817 0.00000 0.08232 0.08241 -1.19871 D46 1.84121 -0.00680 0.00000 0.05352 0.05355 1.89476 D47 1.64315 0.00381 0.00000 -0.00435 -0.00438 1.63877 D48 -1.51771 0.00518 0.00000 -0.03314 -0.03324 -1.55095 D49 1.49352 0.00314 0.00000 0.05345 0.05330 1.54682 D50 -1.66370 0.00533 0.00000 0.12318 0.12308 -1.54063 D51 -1.48517 -0.00466 0.00000 0.01767 0.01777 -1.46740 D52 1.64079 -0.00247 0.00000 0.08740 0.08754 1.72833 D53 -3.12299 -0.00110 0.00000 -0.03803 -0.03794 3.12225 D54 0.00310 0.00107 0.00000 0.03116 0.03108 0.03418 D55 -3.11193 -0.00000 0.00000 -0.00485 -0.00485 -3.11677 D56 -1.02128 -0.00008 0.00000 -0.00492 -0.00492 -1.02620 D57 1.08629 -0.00004 0.00000 -0.00473 -0.00473 1.08157 D58 -3.11256 -0.00129 0.00000 0.02552 0.02545 -3.08711 D59 0.01009 0.00012 0.00000 -0.00265 -0.00258 0.00751 D60 -3.08330 -0.00014 0.00000 -0.00341 -0.00341 -3.08671 D61 -0.99380 -0.00009 0.00000 -0.00343 -0.00343 -0.99723 D62 1.11686 -0.00017 0.00000 -0.00346 -0.00346 1.11340 D63 3.07008 -0.00720 0.00000 0.01488 0.01495 3.08504 D64 -0.07282 -0.00140 0.00000 0.03220 0.03224 -0.04058 D65 -0.02524 0.00207 0.00000 0.00226 0.00227 -0.02298 D66 3.11504 0.00787 0.00000 0.01959 0.01956 3.13460 D67 -3.08210 0.00471 0.00000 -0.01427 -0.01417 -3.09627 D68 0.08412 0.00519 0.00000 -0.01459 -0.01450 0.06962 D69 0.01472 -0.00371 0.00000 -0.00137 -0.00139 0.01333 D70 -3.10224 -0.00322 0.00000 -0.00169 -0.00173 -3.10397 D71 0.01379 0.00087 0.00000 -0.00007 -0.00007 0.01372 D72 -3.13514 0.00187 0.00000 0.01267 0.01267 -3.12247 D73 -3.12649 -0.00497 0.00000 -0.01752 -0.01751 3.13918 D74 0.00777 -0.00397 0.00000 -0.00478 -0.00478 0.00299 D75 0.00868 -0.00215 0.00000 -0.00286 -0.00288 0.00580 D76 -3.14004 -0.00009 0.00000 0.00540 0.00538 -3.13466 D77 -3.12553 -0.00316 0.00000 -0.01569 -0.01569 -3.14122 D78 0.00893 -0.00110 0.00000 -0.00743 -0.00743 0.00151 D79 -0.01920 0.00054 0.00000 0.00378 0.00377 -0.01543 D80 3.12528 0.00193 0.00000 -0.00077 -0.00076 3.12452 D81 3.12951 -0.00151 0.00000 -0.00446 -0.00448 3.12503 D82 -0.00919 -0.00013 0.00000 -0.00901 -0.00901 -0.01820 D83 0.00732 0.00244 0.00000 -0.00161 -0.00159 0.00573 D84 3.12393 0.00197 0.00000 -0.00120 -0.00117 3.12276 D85 -3.13715 0.00107 0.00000 0.00293 0.00293 -3.13422 D86 -0.02054 0.00059 0.00000 0.00334 0.00335 -0.01719 D87 3.04260 -0.00563 0.00000 -0.05785 -0.05574 2.98687 D88 -0.11002 -0.00430 0.00000 -0.07030 -0.06861 -0.17863 D89 0.04132 0.00045 0.00000 0.01696 0.01700 0.05832 D90 -3.11131 0.00178 0.00000 0.00452 0.00413 -3.10718 D91 -3.07841 0.00745 0.00000 0.07495 0.07763 -3.00079 D92 0.06892 0.00558 0.00000 0.05539 0.05766 0.12658 D93 -0.05353 -0.00001 0.00000 0.00351 0.00306 -0.05047 D94 3.09380 -0.00189 0.00000 -0.01604 -0.01691 3.07689 D95 -0.01060 -0.00049 0.00000 -0.02493 -0.02459 -0.03519 D96 3.13383 0.00013 0.00000 -0.00991 -0.00996 3.12387 D97 -3.14143 -0.00175 0.00000 -0.01270 -0.01184 3.12991 D98 0.00300 -0.00113 0.00000 0.00231 0.00278 0.00578 D99 -0.01016 0.00021 0.00000 0.01211 0.01190 0.00173 D100 -3.13566 0.00025 0.00000 0.00827 0.00811 -3.12755 D101 3.12856 -0.00041 0.00000 -0.00306 -0.00288 3.12568 D102 0.00307 -0.00037 0.00000 -0.00690 -0.00667 -0.00360 D103 -0.00135 0.00014 0.00000 0.00808 0.00794 0.00659 D104 -3.12888 0.00048 0.00000 -0.00133 -0.00103 -3.12992 D105 3.12416 0.00009 0.00000 0.01189 0.01170 3.13586 D106 -0.00337 0.00043 0.00000 0.00248 0.00273 -0.00064 D107 0.03418 -0.00039 0.00000 -0.01629 -0.01575 0.01843 D108 -3.11317 0.00149 0.00000 0.00332 0.00424 -3.10893 D109 -3.12138 -0.00072 0.00000 -0.00693 -0.00684 -3.12822 D110 0.01445 0.00116 0.00000 0.01268 0.01315 0.02761 Item Value Threshold Converged? Maximum Force 0.030056 0.000450 NO RMS Force 0.007438 0.000300 NO Maximum Displacement 1.049423 0.001800 NO RMS Displacement 0.229365 0.001200 NO Predicted change in Energy=-2.697935D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425396 -0.354651 -0.383869 2 6 0 0.260156 -0.731509 0.982572 3 6 0 1.180654 -0.673353 2.035978 4 6 0 2.419022 -0.016044 2.170731 5 6 0 2.963609 -1.527797 -0.007221 6 6 0 1.987537 -1.478613 -0.795856 7 6 0 1.633850 -1.944933 -2.152609 8 8 0 1.908142 -1.368487 -3.180959 9 8 0 0.898624 -3.076026 -2.089459 10 6 0 0.479344 -3.601436 -3.362229 11 1 0 -0.115137 -4.484935 -3.128555 12 1 0 -0.118260 -2.865054 -3.905983 13 1 0 1.347896 -3.871825 -3.968493 14 6 0 4.283022 -1.725401 0.512239 15 8 0 5.143563 -0.863104 0.604566 16 8 0 4.451111 -3.000686 0.955820 17 6 0 5.725975 -3.264347 1.557795 18 1 0 5.716051 -4.327528 1.801210 19 1 0 6.539032 -3.035619 0.863799 20 1 0 5.860011 -2.667973 2.465789 21 1 0 3.122952 -0.535181 2.822643 22 6 0 2.816781 1.365652 1.915959 23 6 0 1.894215 2.404701 1.694923 24 6 0 2.329837 3.714050 1.523792 25 6 0 3.694201 4.015982 1.552511 26 6 0 4.624389 2.994985 1.747343 27 6 0 4.191098 1.686214 1.930283 28 1 0 4.913651 0.889468 2.064292 29 1 0 5.687650 3.218782 1.755146 30 1 0 4.029445 5.042011 1.424675 31 1 0 1.602209 4.503943 1.372285 32 1 0 0.840705 2.177421 1.674150 33 1 0 0.995511 -1.423706 2.806020 34 1 0 -0.550044 -1.440244 1.146748 35 1 0 -0.348229 -0.824832 -0.998623 36 6 0 0.678154 1.021997 -0.979567 37 6 0 1.737938 1.361685 -1.830589 38 6 0 1.767683 2.606710 -2.462889 39 6 0 0.728657 3.520392 -2.296616 40 6 0 -0.354208 3.180550 -1.482809 41 6 0 -0.380908 1.942858 -0.843270 42 1 0 -1.242671 1.675893 -0.236620 43 1 0 -1.180561 3.874202 -1.348056 44 1 0 0.755465 4.481432 -2.803617 45 1 0 2.609783 2.851295 -3.104930 46 1 0 2.560368 0.670830 -1.992210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427055 0.000000 3 C 2.554926 1.400130 0.000000 4 C 3.258095 2.565992 1.408463 0.000000 5 C 2.821464 2.987042 2.843179 2.706556 0.000000 6 C 1.968073 2.589366 3.052670 3.335555 1.255818 7 C 2.667920 3.631637 4.400746 4.798789 2.558310 8 O 3.324171 4.522896 5.313087 5.543527 3.348433 9 O 3.246361 3.916858 4.782428 5.461165 3.316156 10 C 4.406262 5.211700 6.181112 6.872484 4.661290 11 H 4.988459 5.579464 6.548255 7.380744 5.288295 12 H 4.359239 5.347259 6.465109 7.175033 5.146504 13 H 5.105982 5.963037 6.805283 7.328331 4.878183 14 C 4.190853 4.170430 3.612932 3.024400 1.431691 15 O 4.847332 4.899782 4.217771 3.254767 2.359724 16 O 5.000265 4.765918 4.156815 3.809656 2.304238 17 C 6.350790 6.051556 5.253747 4.675799 3.618778 18 H 6.967736 6.585462 5.829060 5.440205 4.322598 19 H 6.791231 6.689344 5.972146 5.272608 3.976916 20 H 6.557976 6.108044 5.104864 4.354330 3.975541 21 H 4.194177 3.408813 2.100109 1.090875 3.003133 22 C 3.737296 3.435932 2.617032 1.460208 3.477388 23 C 3.754042 3.607410 3.178034 2.522265 4.416495 24 C 4.880615 4.933507 4.564237 3.786831 5.497511 25 C 5.791122 5.886949 5.342427 4.273818 5.805172 26 C 5.778726 5.789487 5.039774 3.756222 5.127596 27 C 4.868361 4.711246 3.826421 2.468957 3.948482 28 H 5.261726 5.045067 4.047033 2.656022 3.733229 29 H 6.710896 6.757171 5.961593 4.617439 5.749465 30 H 6.736762 6.909162 6.415192 5.360409 6.807988 31 H 5.298575 5.418758 5.236658 4.662079 6.335481 32 H 3.289273 3.045849 2.893682 2.747539 4.589376 33 H 3.412228 2.084430 1.090996 2.100354 3.434905 34 H 2.114895 1.088891 2.091451 3.448513 3.699333 35 H 1.094298 2.074603 3.401358 4.284464 3.527791 36 C 1.521152 2.664487 3.495744 3.746002 3.559523 37 C 2.600303 3.805151 4.404803 4.286325 3.629882 38 C 3.859238 5.028672 5.598501 5.364095 4.955268 39 C 4.332035 5.389919 6.046748 5.943139 5.976666 40 C 3.783266 4.664735 5.439690 5.590830 5.945906 41 C 2.477846 3.301045 4.192029 4.556436 4.891851 42 H 2.631965 3.088771 4.068926 4.697445 5.292357 43 H 4.625143 5.359110 6.140625 6.361830 6.939277 44 H 5.417733 6.461835 7.083380 6.909331 6.986169 45 H 4.738546 5.921563 6.394880 6.007548 5.375633 46 H 2.862949 4.013335 4.465058 4.221594 2.989438 6 7 8 9 10 6 C 0.000000 7 C 1.477608 0.000000 8 O 2.388964 1.210384 0.000000 9 O 2.326127 1.350525 2.264109 0.000000 10 C 3.656131 2.353735 2.657138 1.439373 0.000000 11 H 4.347493 3.234662 3.716000 2.022982 1.090221 12 H 4.003684 2.644018 2.621388 2.092443 1.093186 13 H 4.025200 2.663104 2.683428 2.089476 1.093184 14 C 2.653539 3.764004 4.405356 4.477407 5.744474 15 O 3.507211 4.592434 5.005353 5.493114 6.707373 16 O 3.384415 4.325956 5.122860 4.679697 5.897574 17 C 4.764917 5.679211 6.373847 6.053201 7.200514 18 H 5.363103 6.162289 6.933837 6.317528 7.389953 19 H 5.088696 5.860813 6.370600 6.366912 7.409405 20 H 5.200861 6.301811 7.013679 6.747751 7.986784 21 H 3.908039 5.381260 6.181699 5.960895 7.392105 22 C 4.016396 5.377039 5.854889 6.281020 7.615435 23 C 4.614414 5.812968 6.165336 6.734323 7.978115 24 C 5.697516 6.784129 6.938638 7.823624 8.989653 25 C 6.214347 7.314743 7.388387 8.448419 9.618474 26 C 5.782208 6.968195 7.120818 8.090708 9.316754 27 C 4.722673 6.032806 6.377137 7.048236 8.351469 28 H 4.727620 6.047575 6.453224 7.007084 8.323366 29 H 6.501074 7.639882 7.726115 8.794337 9.991464 30 H 7.184614 8.206900 8.173511 9.383693 10.498897 31 H 6.374973 7.349413 7.437140 8.362692 9.453761 32 H 4.558809 5.680402 6.106143 6.462725 7.674040 33 H 3.736394 5.026645 6.056390 5.167714 6.561725 34 H 3.196014 3.988717 4.977638 3.904799 5.105023 35 H 2.433999 2.552439 3.185806 2.795074 3.739122 36 C 2.828654 3.330474 3.474682 4.251383 5.205068 37 C 3.033194 3.323891 3.050624 4.523797 5.344394 38 C 4.417827 4.564168 4.041973 5.760920 6.403882 39 C 5.369088 5.541650 5.106308 6.601858 7.205423 40 C 5.259608 5.538193 5.356835 6.409552 7.086774 41 C 4.161519 4.570397 4.655056 5.327230 6.150152 42 H 4.549494 5.005574 5.278732 5.531626 6.370633 43 H 6.244550 6.513873 6.354952 7.292349 7.918165 44 H 6.408685 6.518706 5.974329 7.592476 8.106851 45 H 4.946424 4.986297 4.278392 6.252390 6.800199 46 H 2.525768 2.779636 2.448946 4.099973 4.945692 11 12 13 14 15 11 H 0.000000 12 H 1.796780 0.000000 13 H 1.794956 1.779637 0.000000 14 C 6.341468 6.339620 5.770535 0.000000 15 O 7.396470 7.213849 6.661258 1.221724 0.000000 16 O 6.303629 6.673430 5.885379 1.360650 2.274230 17 C 7.587510 8.010454 7.076473 2.354496 2.648361 18 H 7.637415 8.291565 7.251063 3.238221 3.709707 19 H 7.894135 8.191425 7.141301 2.632460 2.595064 20 H 8.384535 8.739452 7.950373 2.681733 2.689795 21 H 7.842355 7.823564 7.771972 2.846111 3.018322 22 C 8.262726 7.772281 8.013462 3.697960 3.478652 23 C 8.646995 7.949246 8.471571 4.915575 4.735577 24 C 9.738870 8.874697 9.416736 5.867351 5.450906 25 C 10.425404 9.574898 9.909801 5.864500 5.177329 26 C 10.108744 9.422997 9.516264 4.891223 4.057134 27 C 9.067446 8.564262 8.589013 3.695729 3.027166 28 H 9.007695 8.663760 8.472250 3.105495 2.292415 29 H 10.810649 10.137555 10.093078 5.287981 4.275706 30 H 11.343375 10.399088 10.757948 6.833352 6.065000 31 H 10.198371 9.226171 9.936905 6.836019 6.475783 32 H 8.268410 7.581824 8.287946 5.332130 5.376187 33 H 6.769331 6.954779 7.211900 4.019973 4.729377 34 H 5.266641 5.267505 5.973312 4.882873 5.748410 35 H 4.241143 3.559231 4.580517 4.954011 5.721141 36 C 5.964375 4.930248 5.773364 4.771662 5.099309 37 C 6.269096 5.061427 5.666780 4.636421 4.741091 38 C 7.367466 5.964855 6.664419 5.826277 5.731095 39 C 8.092550 6.639371 7.604177 6.931199 6.864640 40 C 7.843807 6.517421 7.668884 7.039352 7.136789 41 C 6.827128 5.706593 6.823952 6.086524 6.363130 42 H 6.898582 5.945479 7.170432 6.531683 6.923733 43 H 8.612809 7.286222 8.559248 8.041579 8.139370 44 H 9.014393 7.479937 8.454869 7.871679 7.709421 45 H 7.825984 6.384398 6.894813 6.068755 5.828993 46 H 5.918743 4.831154 5.100147 3.870624 3.971032 16 17 18 19 20 16 O 0.000000 17 C 1.434284 0.000000 18 H 2.018729 1.090735 0.000000 19 H 2.090240 1.093164 1.795846 0.000000 20 H 2.091818 1.094568 1.793463 1.778372 0.000000 21 H 3.365672 3.977929 4.706313 4.664640 3.488214 22 C 4.760022 5.479835 6.389932 5.859470 5.082686 23 C 6.025130 6.843923 7.742133 7.201540 6.484889 24 C 7.064706 7.760988 8.729856 7.981915 7.353891 25 C 7.082555 7.558527 8.588590 7.634951 7.085201 26 C 6.050174 6.358353 7.403636 6.388639 5.840550 27 C 4.794185 5.196407 6.205419 5.380139 4.693717 28 H 4.071357 4.262697 5.284893 4.414675 3.702996 29 H 6.391379 6.486245 7.546503 6.374707 5.931998 30 H 8.067379 8.478887 9.527574 8.477071 7.992418 31 H 8.037980 8.796942 9.752053 9.026393 8.411956 32 H 6.353253 7.313839 8.130160 7.765526 7.021251 33 H 4.225077 5.227171 5.632524 6.091069 5.032625 34 H 5.242422 6.548644 6.930273 7.271884 6.658528 35 H 5.620307 7.027266 7.542111 7.469308 7.344492 36 C 5.844903 7.091646 7.856878 7.362889 7.234500 37 C 5.844284 6.984680 7.834697 7.046029 7.189471 38 C 7.094451 8.142682 9.047419 8.103610 8.298270 39 C 8.182875 9.266194 10.161501 9.312892 9.343829 40 C 8.200346 9.367529 10.198238 9.574137 9.402827 41 C 7.143091 8.376999 9.136953 8.693957 8.435562 42 H 7.464010 8.728569 9.413693 9.163197 8.753301 43 H 9.180830 10.349062 11.169131 10.593869 10.339977 44 H 9.152772 10.184545 11.108987 10.168857 10.243877 45 H 7.357027 8.297754 9.233341 8.114528 8.488769 46 H 5.074033 6.173266 7.023670 6.142013 6.473716 21 22 23 24 25 21 H 0.000000 22 C 2.128141 0.000000 23 C 3.380008 1.406985 0.000000 24 C 4.513537 2.430202 1.390485 0.000000 25 C 4.759480 2.815353 2.420012 1.397669 0.000000 26 C 3.984050 2.439386 2.793749 2.414954 1.394863 27 C 2.621419 1.411280 2.418117 2.782382 2.411937 28 H 2.410668 2.155370 3.398434 3.866071 3.394712 29 H 4.670060 3.420795 3.880271 3.402018 2.156485 30 H 5.820749 3.902246 3.404063 2.159160 1.086952 31 H 5.459759 3.408758 2.143870 1.084586 2.155694 32 H 3.726379 2.149957 1.077948 2.145076 3.396696 33 H 2.305593 3.448152 4.086429 5.460867 6.200356 34 H 4.137471 4.449748 4.588954 5.916302 6.924498 35 H 5.170597 4.828075 4.765882 5.842609 6.803163 36 C 4.781071 3.616060 3.247086 4.030138 4.946909 37 C 5.212382 3.898787 3.679883 4.139546 4.724154 38 C 6.296434 4.670668 4.164638 4.175625 4.671291 39 C 6.956086 5.171939 4.305307 4.146902 4.884244 40 C 6.665899 4.990055 3.969298 4.065509 5.128424 41 C 5.644168 4.262831 3.439754 4.011015 5.161795 42 H 5.771187 4.605322 3.755272 4.473918 5.748888 43 H 7.440270 5.738062 4.568742 4.538287 5.674214 44 H 7.901025 6.019261 5.083938 4.668403 5.275288 45 H 6.845998 5.240163 4.873405 4.716756 4.921811 46 H 4.995375 3.977727 4.128561 4.655814 5.004065 26 27 28 29 30 26 C 0.000000 27 C 1.390716 0.000000 28 H 2.148798 1.083903 0.000000 29 H 1.086586 2.149210 2.473934 0.000000 30 H 2.156012 3.397521 4.293547 2.486568 0.000000 31 H 3.398704 3.866950 4.950651 4.299889 2.486711 32 H 3.871697 3.395883 4.289513 4.958212 4.293736 33 H 5.815013 4.544259 4.610071 6.683801 7.274500 34 H 6.841545 5.732983 6.010109 7.809321 7.941574 35 H 6.845310 5.957293 6.325161 7.769550 7.710788 36 C 5.186664 4.609683 5.217477 6.115518 5.759517 37 C 4.878613 4.501941 5.047597 5.648587 5.421489 38 C 5.102703 5.101001 5.774201 5.790733 5.114627 39 C 5.639715 5.763625 6.591923 6.410878 5.201781 40 C 5.937570 5.877248 6.751394 6.854915 5.579866 41 C 5.733345 5.353662 6.131550 6.723626 5.848037 42 H 6.332338 5.849907 6.619136 7.374075 6.471928 43 H 6.637166 6.662546 7.595537 7.565168 6.016309 44 H 6.155431 6.482794 7.340930 6.833963 5.376955 45 H 5.255839 5.404752 5.989777 5.764430 5.228002 46 H 4.862730 4.367635 4.694779 5.505872 5.739383 31 32 33 34 35 31 H 0.000000 32 H 2.466519 0.000000 33 H 6.128678 3.777990 0.000000 34 H 6.325853 3.911501 2.267642 0.000000 35 H 6.149899 4.191755 4.079167 2.241000 0.000000 36 C 4.302212 2.898903 4.518058 3.477401 2.112961 37 C 4.488943 3.708591 5.459647 4.685104 3.134504 38 C 4.281989 4.261299 6.678465 5.897387 4.289130 39 C 3.897601 4.193222 7.110007 6.172499 4.661056 40 C 3.705468 3.521431 6.435446 5.320213 4.034546 41 C 3.924359 2.807982 5.152242 3.928633 2.772239 42 H 4.322011 2.871067 4.886167 3.479044 2.763024 43 H 3.942162 4.012270 7.075271 5.904653 4.784956 44 H 4.260943 5.036480 8.148392 7.237125 5.712494 45 H 4.877695 5.140365 7.471334 6.817520 5.167231 46 H 5.189474 4.320793 5.464327 4.897382 3.418210 36 37 38 39 40 36 C 0.000000 37 C 1.400988 0.000000 38 C 2.428710 1.396701 0.000000 39 C 2.824738 2.428136 1.393569 0.000000 40 C 2.445072 2.793975 2.406713 1.396557 0.000000 41 C 1.410026 2.408748 2.771337 2.414946 1.393415 42 H 2.160814 3.394627 3.858098 3.395864 2.146240 43 H 3.424278 3.881136 3.397283 2.161033 1.087277 44 H 3.911627 3.412456 2.157606 1.086907 2.160602 45 H 3.405098 2.145460 1.086817 2.153996 3.394839 46 H 2.165985 1.086183 2.144183 3.401151 3.879811 41 42 43 44 45 41 C 0.000000 42 H 1.087166 0.000000 43 H 2.150429 2.464083 0.000000 44 H 3.402743 4.295703 2.497116 0.000000 45 H 3.858056 4.944712 4.301123 2.487294 0.000000 46 H 3.404294 4.307592 4.966999 4.293803 2.448472 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.403060 1.413432 1.201619 2 6 0 -0.428852 0.545217 2.333884 3 6 0 -0.185224 -0.831917 2.401036 4 6 0 0.395945 -1.732250 1.487027 5 6 0 -1.628265 -0.799422 -0.048504 6 6 0 -1.700581 0.447663 0.080442 7 6 0 -2.452204 1.580375 -0.498656 8 8 0 -2.159853 2.161244 -1.519514 9 8 0 -3.480296 1.928576 0.304899 10 6 0 -4.264372 3.043304 -0.158135 11 1 0 -5.021815 3.202670 0.609631 12 1 0 -3.639372 3.932395 -0.276243 13 1 0 -4.732889 2.808254 -1.117454 14 6 0 -1.788445 -2.123998 -0.567716 15 8 0 -0.992233 -2.700742 -1.292990 16 8 0 -2.928883 -2.700784 -0.100720 17 6 0 -3.130102 -4.058199 -0.517981 18 1 0 -4.100537 -4.344680 -0.110688 19 1 0 -3.132429 -4.134050 -1.608508 20 1 0 -2.344547 -4.709221 -0.121556 21 1 0 -0.000303 -2.746181 1.557322 22 6 0 1.644643 -1.677492 0.732070 23 6 0 2.663024 -0.742699 0.994115 24 6 0 3.859034 -0.781213 0.285931 25 6 0 4.061778 -1.740592 -0.710043 26 6 0 3.054057 -2.660638 -0.999282 27 6 0 1.861272 -2.631860 -0.284772 28 1 0 1.070801 -3.335022 -0.520496 29 1 0 3.197427 -3.399605 -1.782892 30 1 0 5.000925 -1.770718 -1.256449 31 1 0 4.639034 -0.063176 0.514728 32 1 0 2.512485 -0.002177 1.762839 33 1 0 -0.714168 -1.319071 3.221506 34 1 0 -1.018469 0.927369 3.165747 35 1 0 -0.950923 2.334500 1.422905 36 6 0 0.769313 1.806209 0.315520 37 6 0 0.819352 1.675338 -1.078445 38 6 0 1.871277 2.237186 -1.805462 39 6 0 2.869311 2.973465 -1.169965 40 6 0 2.811839 3.146466 0.214642 41 6 0 1.768532 2.578320 0.942878 42 1 0 1.716349 2.744661 2.015976 43 1 0 3.574226 3.726401 0.729047 44 1 0 3.676490 3.417451 -1.746772 45 1 0 1.894701 2.106644 -2.884157 46 1 0 0.053511 1.117056 -1.609107 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2365911 0.2020109 0.1338347 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2292.3914357739 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.55D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999132 -0.013966 -0.007758 -0.038464 Ang= -4.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.11301535 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.008132220 -0.005093621 -0.000732397 2 6 -0.001724791 0.007023449 0.007054514 3 6 -0.002847002 0.004971427 -0.001461932 4 6 -0.006782618 -0.004851019 -0.002382595 5 6 0.012315046 0.005580927 0.004802568 6 6 -0.012004646 0.012014684 -0.005438000 7 6 -0.001192213 -0.004226016 0.001835013 8 8 0.002195182 -0.002256022 -0.002660261 9 8 0.000443558 -0.000730797 -0.000947566 10 6 0.000173977 -0.000100716 -0.000067840 11 1 0.000020273 -0.000038865 -0.000051473 12 1 -0.000062484 0.000072157 0.000108983 13 1 -0.000106196 -0.000078648 -0.000069623 14 6 -0.004276684 -0.001439059 0.001143175 15 8 0.002950479 -0.002414988 -0.003569348 16 8 0.000212238 -0.000349491 0.000799141 17 6 0.000353147 -0.000460187 -0.000386712 18 1 0.000142656 -0.000016983 0.000058523 19 1 0.000109518 -0.000166813 0.000096663 20 1 -0.000057432 0.000082412 -0.000079869 21 1 -0.001262191 -0.000066134 0.000294143 22 6 0.002600074 -0.003594726 -0.011059539 23 6 0.001545480 -0.000091456 0.000803108 24 6 -0.000112960 0.000348756 0.000674693 25 6 -0.001219698 0.001006538 -0.000678411 26 6 0.000309693 -0.001437962 -0.000135234 27 6 0.001776900 -0.000148912 0.004218378 28 1 0.000106214 0.000490581 0.000341422 29 1 -0.000026222 -0.000291077 0.000232946 30 1 -0.000319897 0.000035823 -0.000114380 31 1 -0.000914123 0.000708123 -0.000452135 32 1 -0.004146793 -0.000304255 0.000922304 33 1 0.001106315 -0.000962879 -0.000477096 34 1 0.001531214 -0.001247164 0.000046437 35 1 0.000397321 -0.001980107 0.001582403 36 6 -0.002672056 -0.000926446 -0.002980872 37 6 0.004587966 0.000242319 0.006218923 38 6 -0.000140599 0.000284096 -0.001025073 39 6 0.000094015 -0.000091278 0.000340481 40 6 0.000806511 -0.000157767 0.000421922 41 6 0.000982062 -0.000778173 0.000897120 42 1 0.000209641 -0.000155296 0.001004036 43 1 -0.000065812 -0.000179582 -0.000200423 44 1 0.000026846 0.000025598 0.000154504 45 1 -0.000007735 0.000074207 0.000116419 46 1 -0.003186393 0.001675339 0.000802962 ------------------------------------------------------------------- Cartesian Forces: Max 0.012315046 RMS 0.002976994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012093036 RMS 0.002484807 Search for a saddle point. Step number 21 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04737 -0.00013 0.00678 0.01117 0.01183 Eigenvalues --- 0.01206 0.01439 0.01541 0.01658 0.01723 Eigenvalues --- 0.01832 0.01886 0.01940 0.02070 0.02079 Eigenvalues --- 0.02114 0.02123 0.02129 0.02138 0.02150 Eigenvalues --- 0.02151 0.02151 0.02153 0.02157 0.02159 Eigenvalues --- 0.02165 0.02199 0.02206 0.02298 0.02330 Eigenvalues --- 0.02394 0.02777 0.03829 0.04711 0.05120 Eigenvalues --- 0.05549 0.05678 0.06287 0.06883 0.07611 Eigenvalues --- 0.07929 0.09424 0.09530 0.10163 0.10172 Eigenvalues --- 0.10637 0.10643 0.14757 0.15640 0.15900 Eigenvalues --- 0.15996 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16008 0.16016 0.16022 0.16041 Eigenvalues --- 0.16087 0.18347 0.19867 0.21945 0.22000 Eigenvalues --- 0.22002 0.22008 0.22054 0.23286 0.23439 Eigenvalues --- 0.23562 0.24814 0.24939 0.24999 0.25008 Eigenvalues --- 0.25019 0.25071 0.25825 0.29361 0.30747 Eigenvalues --- 0.31575 0.32290 0.33292 0.34268 0.34423 Eigenvalues --- 0.34443 0.34448 0.34453 0.34455 0.34754 Eigenvalues --- 0.34758 0.34777 0.34778 0.34867 0.34953 Eigenvalues --- 0.35133 0.35149 0.35155 0.35175 0.35181 Eigenvalues --- 0.35182 0.35188 0.35252 0.35500 0.36427 Eigenvalues --- 0.37151 0.39798 0.40042 0.41554 0.41615 Eigenvalues --- 0.41836 0.42034 0.44957 0.45312 0.45685 Eigenvalues --- 0.45925 0.46384 0.46406 0.46463 0.46739 Eigenvalues --- 0.47855 0.54143 0.55215 0.60942 0.65790 Eigenvalues --- 0.96761 0.97840 Eigenvectors required to have negative eigenvalues: R9 R2 D50 D6 D5 1 -0.59300 -0.53620 0.16591 -0.16239 -0.15286 D25 D28 D39 D49 D52 1 0.15076 0.14862 0.12752 0.12331 0.11364 RFO step: Lambda0=2.028428047D-03 Lambda=-7.45031317D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19199001 RMS(Int)= 0.01838577 Iteration 2 RMS(Cart)= 0.05517724 RMS(Int)= 0.00150278 Iteration 3 RMS(Cart)= 0.00229611 RMS(Int)= 0.00092632 Iteration 4 RMS(Cart)= 0.00000323 RMS(Int)= 0.00092632 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69674 -0.00125 0.00000 -0.00912 -0.00987 2.68688 R2 3.71912 -0.00356 0.00000 0.10062 0.10019 3.81931 R3 2.06792 -0.00032 0.00000 -0.00256 -0.00256 2.06536 R4 2.87456 -0.00213 0.00000 -0.00696 -0.00696 2.86760 R5 2.64586 -0.00952 0.00000 -0.00354 -0.00359 2.64227 R6 2.05771 -0.00032 0.00000 0.00029 0.00029 2.05800 R7 2.66161 -0.00639 0.00000 -0.01868 -0.01804 2.64357 R8 2.06168 0.00014 0.00000 -0.00055 -0.00055 2.06113 R9 5.11465 -0.00135 0.00000 -0.07370 -0.07322 5.04143 R10 2.06146 -0.00061 0.00000 -0.00077 -0.00077 2.06069 R11 2.75939 -0.00230 0.00000 0.00289 0.00289 2.76228 R12 2.37315 0.00633 0.00000 -0.00165 -0.00177 2.37138 R13 2.70550 -0.00057 0.00000 0.00260 0.00260 2.70811 R14 2.79228 0.00367 0.00000 -0.00573 -0.00573 2.78654 R15 2.28729 0.00168 0.00000 0.00129 0.00129 2.28858 R16 2.55212 0.00043 0.00000 0.00230 0.00230 2.55442 R17 2.72002 0.00012 0.00000 -0.00082 -0.00082 2.71920 R18 2.06022 0.00001 0.00000 0.00012 0.00012 2.06034 R19 2.06582 0.00003 0.00000 0.00006 0.00006 2.06588 R20 2.06582 -0.00003 0.00000 0.00006 0.00006 2.06588 R21 2.30872 0.00010 0.00000 -0.00082 -0.00082 2.30790 R22 2.57126 0.00111 0.00000 -0.00121 -0.00121 2.57004 R23 2.71040 0.00046 0.00000 0.00170 0.00170 2.71210 R24 2.06119 0.00003 0.00000 -0.00010 -0.00010 2.06109 R25 2.06578 -0.00002 0.00000 0.00002 0.00002 2.06580 R26 2.06843 -0.00003 0.00000 -0.00035 -0.00035 2.06808 R27 2.65882 0.00164 0.00000 0.00321 0.00327 2.66209 R28 2.66693 0.00059 0.00000 -0.00138 -0.00131 2.66562 R29 2.62764 -0.00027 0.00000 0.00099 0.00099 2.62862 R30 2.03703 0.00410 0.00000 0.00830 0.00830 2.04533 R31 2.64121 -0.00001 0.00000 -0.00108 -0.00114 2.64007 R32 2.04957 0.00119 0.00000 0.00233 0.00233 2.05190 R33 2.63591 0.00282 0.00000 0.00399 0.00392 2.63983 R34 2.05404 -0.00005 0.00000 -0.00020 -0.00020 2.05384 R35 2.62807 -0.00003 0.00000 0.00072 0.00071 2.62879 R36 2.05335 -0.00008 0.00000 0.00004 0.00004 2.05339 R37 2.04828 -0.00025 0.00000 0.00156 0.00156 2.04983 R38 2.64748 -0.00232 0.00000 -0.00038 -0.00022 2.64726 R39 2.66456 -0.00189 0.00000 -0.00265 -0.00247 2.66209 R40 2.63938 0.00037 0.00000 -0.00062 -0.00063 2.63875 R41 2.05259 -0.00360 0.00000 -0.00863 -0.00863 2.04395 R42 2.63346 -0.00026 0.00000 -0.00022 -0.00039 2.63307 R43 2.05379 -0.00006 0.00000 -0.00050 -0.00050 2.05329 R44 2.63911 -0.00011 0.00000 -0.00121 -0.00138 2.63773 R45 2.05396 -0.00005 0.00000 -0.00007 -0.00007 2.05388 R46 2.63317 -0.00031 0.00000 -0.00078 -0.00077 2.63240 R47 2.05466 -0.00009 0.00000 -0.00028 -0.00028 2.05437 R48 2.05445 0.00043 0.00000 0.00120 0.00120 2.05564 A1 1.71281 0.00724 0.00000 -0.01721 -0.01783 1.69498 A2 1.92047 -0.00035 0.00000 -0.00245 -0.00247 1.91800 A3 2.25649 -0.00964 0.00000 0.02760 0.02685 2.28334 A4 1.77028 -0.00333 0.00000 0.00738 0.00798 1.77826 A5 1.87861 0.00016 0.00000 -0.03532 -0.03450 1.84411 A6 1.86118 0.00670 0.00000 0.01025 0.00964 1.87082 A7 2.25662 -0.00378 0.00000 0.00509 0.00400 2.26063 A8 1.98494 0.00250 0.00000 -0.00574 -0.00526 1.97968 A9 1.98534 0.00090 0.00000 -0.00640 -0.00615 1.97919 A10 2.30421 -0.00246 0.00000 -0.02556 -0.02492 2.27929 A11 1.97240 0.00194 0.00000 0.00677 0.00598 1.97838 A12 1.98521 0.00038 0.00000 0.01032 0.00950 1.99471 A13 1.40935 0.00719 0.00000 0.04353 0.04380 1.45316 A14 1.98498 -0.00038 0.00000 0.00743 0.00653 1.99152 A15 2.29749 -0.00383 0.00000 -0.02303 -0.02237 2.27512 A16 1.65614 -0.00054 0.00000 0.00725 0.00727 1.66341 A17 1.91061 -0.00582 0.00000 -0.03507 -0.03534 1.87527 A18 1.95929 0.00381 0.00000 0.01110 0.01118 1.97047 A19 1.90400 -0.00657 0.00000 0.01823 0.01532 1.91932 A20 1.54135 0.01209 0.00000 0.04001 0.03860 1.57995 A21 2.82257 -0.00556 0.00000 -0.03714 -0.03976 2.78281 A22 2.10347 -0.00105 0.00000 -0.03852 -0.04043 2.06303 A23 1.75428 0.01021 0.00000 0.00218 0.00305 1.75733 A24 2.41932 -0.00894 0.00000 0.03523 0.03620 2.45552 A25 2.18410 0.00226 0.00000 0.00288 0.00273 2.18683 A26 1.93017 0.00016 0.00000 -0.00232 -0.00247 1.92771 A27 2.16756 -0.00228 0.00000 0.00098 0.00083 2.16839 A28 2.00750 0.00013 0.00000 -0.00181 -0.00181 2.00569 A29 1.83913 0.00005 0.00000 -0.00047 -0.00047 1.83866 A30 1.93177 -0.00024 0.00000 -0.00018 -0.00018 1.93158 A31 1.92756 0.00026 0.00000 0.00113 0.00113 1.92869 A32 1.93308 -0.00001 0.00000 -0.00004 -0.00004 1.93304 A33 1.93014 -0.00011 0.00000 0.00005 0.00005 1.93019 A34 1.90190 0.00004 0.00000 -0.00046 -0.00046 1.90145 A35 2.18846 0.00291 0.00000 -0.00189 -0.00193 2.18653 A36 1.94067 -0.00092 0.00000 0.00202 0.00198 1.94265 A37 2.15301 -0.00183 0.00000 0.00057 0.00054 2.15354 A38 2.00306 0.00073 0.00000 0.00025 0.00025 2.00331 A39 1.83875 0.00021 0.00000 0.00016 0.00016 1.83891 A40 1.93498 0.00027 0.00000 -0.00021 -0.00021 1.93476 A41 1.93569 -0.00023 0.00000 -0.00042 -0.00042 1.93526 A42 1.93092 -0.00019 0.00000 -0.00062 -0.00062 1.93030 A43 1.92524 -0.00001 0.00000 0.00098 0.00098 1.92622 A44 1.89817 -0.00004 0.00000 0.00012 0.00012 1.89829 A45 2.15027 -0.00617 0.00000 -0.02113 -0.02170 2.12857 A46 2.06965 0.00458 0.00000 0.01683 0.01612 2.08578 A47 2.06279 0.00155 0.00000 0.00254 0.00218 2.06497 A48 2.10518 0.00018 0.00000 0.00142 0.00155 2.10673 A49 2.08078 0.00032 0.00000 0.00031 0.00022 2.08100 A50 2.09712 -0.00051 0.00000 -0.00186 -0.00194 2.09518 A51 2.10216 -0.00098 0.00000 -0.00283 -0.00282 2.09934 A52 2.08611 0.00031 0.00000 0.00088 0.00087 2.08698 A53 2.09490 0.00067 0.00000 0.00197 0.00197 2.09687 A54 2.08946 0.00055 0.00000 0.00055 0.00049 2.08995 A55 2.09737 -0.00061 0.00000 -0.00011 -0.00007 2.09730 A56 2.09635 0.00006 0.00000 -0.00045 -0.00042 2.09593 A57 2.09375 0.00076 0.00000 0.00296 0.00294 2.09670 A58 2.09763 -0.00006 0.00000 -0.00084 -0.00085 2.09677 A59 2.09180 -0.00070 0.00000 -0.00211 -0.00212 2.08969 A60 2.11276 -0.00205 0.00000 -0.00437 -0.00424 2.10852 A61 2.07539 0.00141 0.00000 0.00524 0.00516 2.08055 A62 2.09478 0.00063 0.00000 -0.00097 -0.00103 2.09374 A63 2.19322 0.00161 0.00000 0.03601 0.03468 2.22790 A64 2.01350 -0.00200 0.00000 -0.01739 -0.01906 1.99444 A65 2.05843 0.00088 0.00000 -0.00220 -0.00299 2.05544 A66 2.10277 0.00027 0.00000 0.00268 0.00298 2.10575 A67 2.10475 -0.00091 0.00000 -0.00163 -0.00182 2.10293 A68 2.07542 0.00065 0.00000 -0.00076 -0.00096 2.07447 A69 2.11128 -0.00068 0.00000 -0.00099 -0.00102 2.11026 A70 2.07664 0.00039 0.00000 0.00017 0.00014 2.07679 A71 2.09513 0.00030 0.00000 0.00103 0.00100 2.09613 A72 2.08070 -0.00017 0.00000 -0.00053 -0.00070 2.08000 A73 2.10096 0.00013 0.00000 0.00100 0.00108 2.10204 A74 2.10146 0.00004 0.00000 -0.00047 -0.00038 2.10108 A75 2.09262 0.00014 0.00000 0.00022 0.00023 2.09285 A76 2.10166 -0.00004 0.00000 -0.00020 -0.00021 2.10145 A77 2.08889 -0.00010 0.00000 -0.00005 -0.00007 2.08883 A78 2.11921 -0.00038 0.00000 0.00186 0.00222 2.12143 A79 2.08167 -0.00026 0.00000 -0.00125 -0.00148 2.08019 A80 2.08222 0.00064 0.00000 -0.00042 -0.00065 2.08157 D1 0.97446 0.00036 0.00000 0.01695 0.01604 0.99050 D2 -1.78595 0.00117 0.00000 0.04169 0.04110 -1.74485 D3 2.81368 -0.00035 0.00000 0.01722 0.01677 2.83045 D4 0.05326 0.00046 0.00000 0.04197 0.04183 0.09510 D5 -1.13432 -0.00108 0.00000 0.06790 0.06776 -1.06656 D6 2.38845 -0.00027 0.00000 0.09265 0.09283 2.48128 D7 -0.80099 -0.00010 0.00000 -0.10698 -0.10677 -0.90776 D8 2.43824 -0.00130 0.00000 -0.10122 -0.10121 2.33703 D9 -2.76373 -0.00095 0.00000 -0.10140 -0.10105 -2.86478 D10 0.47550 -0.00216 0.00000 -0.09563 -0.09549 0.38001 D11 1.56880 -0.00699 0.00000 -0.10367 -0.10307 1.46573 D12 -1.47516 -0.00820 0.00000 -0.09790 -0.09751 -1.57267 D13 2.18830 -0.00039 0.00000 -0.36052 -0.36150 1.82680 D14 -1.16151 0.00245 0.00000 -0.26785 -0.26840 -1.42991 D15 0.14852 -0.00402 0.00000 -0.31782 -0.31737 -0.16885 D16 3.08189 -0.00118 0.00000 -0.22515 -0.22427 2.85762 D17 -1.73960 -0.00322 0.00000 -0.31580 -0.31591 -2.05551 D18 1.19377 -0.00038 0.00000 -0.22313 -0.22281 0.97096 D19 0.24765 -0.00108 0.00000 -0.01555 -0.01569 0.23196 D20 -2.65473 -0.00051 0.00000 0.02885 0.02889 -2.62584 D21 3.00800 -0.00161 0.00000 -0.04018 -0.04060 2.96740 D22 0.10562 -0.00104 0.00000 0.00422 0.00398 0.10960 D23 -1.01200 0.00041 0.00000 0.01368 0.01430 -0.99770 D24 -2.60554 -0.00219 0.00000 -0.01217 -0.01212 -2.61766 D25 0.87091 -0.00151 0.00000 0.00229 0.00240 0.87330 D26 1.88903 -0.00000 0.00000 -0.03140 -0.03104 1.85799 D27 0.29549 -0.00260 0.00000 -0.05724 -0.05745 0.23803 D28 -2.51125 -0.00193 0.00000 -0.04278 -0.04294 -2.55419 D29 0.76537 0.00137 0.00000 -0.07789 -0.08206 0.68331 D30 -2.47578 0.00050 0.00000 -0.01667 -0.01127 -2.48704 D31 2.74256 0.00123 0.00000 -0.07037 -0.07470 2.66787 D32 -0.49858 0.00037 0.00000 -0.00916 -0.00391 -0.50249 D33 -1.52148 0.00362 0.00000 -0.06438 -0.06877 -1.59024 D34 1.52057 0.00276 0.00000 -0.00317 0.00202 1.52259 D35 0.21686 -0.00151 0.00000 0.03297 0.03263 0.24949 D36 -2.95844 -0.00308 0.00000 -0.02953 -0.02975 -2.98819 D37 1.87392 0.00158 0.00000 0.05187 0.05214 1.92606 D38 -1.30138 0.00001 0.00000 -0.01063 -0.01024 -1.31162 D39 -2.59365 -0.00024 0.00000 0.04770 0.04759 -2.54605 D40 0.51424 -0.00181 0.00000 -0.01481 -0.01479 0.49945 D41 0.04509 -0.00168 0.00000 0.11890 0.11923 0.16432 D42 3.04119 0.00189 0.00000 0.10448 0.10425 -3.13775 D43 -2.77421 -0.00431 0.00000 -0.12291 -0.12108 -2.89529 D44 0.22189 -0.00074 0.00000 -0.13733 -0.13606 0.08583 D45 -1.19871 -0.00494 0.00000 -0.17718 -0.17590 -1.37460 D46 1.89476 -0.00150 0.00000 -0.16105 -0.15978 1.73499 D47 1.63877 -0.00308 0.00000 0.05244 0.05117 1.68994 D48 -1.55095 0.00036 0.00000 0.06857 0.06729 -1.48366 D49 1.54682 0.00366 0.00000 -0.22771 -0.22814 1.31869 D50 -1.54063 0.00096 0.00000 -0.25820 -0.25863 -1.79926 D51 -1.46740 0.00087 0.00000 -0.21215 -0.21171 -1.67911 D52 1.72833 -0.00184 0.00000 -0.24263 -0.24221 1.48613 D53 3.12225 0.00132 0.00000 0.01871 0.01869 3.14094 D54 0.03418 -0.00153 0.00000 -0.01150 -0.01149 0.02269 D55 -3.11677 0.00000 0.00000 0.00712 0.00712 -3.10965 D56 -1.02620 -0.00010 0.00000 0.00669 0.00669 -1.01951 D57 1.08157 -0.00003 0.00000 0.00674 0.00674 1.08831 D58 -3.08711 -0.00240 0.00000 -0.03537 -0.03538 -3.12248 D59 0.00751 0.00111 0.00000 -0.01971 -0.01970 -0.01218 D60 -3.08671 -0.00014 0.00000 0.00333 0.00333 -3.08338 D61 -0.99723 -0.00010 0.00000 0.00256 0.00256 -0.99467 D62 1.11340 -0.00013 0.00000 0.00229 0.00229 1.11569 D63 3.08504 -0.00041 0.00000 -0.04611 -0.04549 3.03954 D64 -0.04058 -0.00027 0.00000 -0.03657 -0.03608 -0.07665 D65 -0.02298 0.00109 0.00000 0.01590 0.01591 -0.00707 D66 3.13460 0.00124 0.00000 0.02544 0.02533 -3.12326 D67 -3.09627 0.00043 0.00000 0.03876 0.03946 -3.05681 D68 0.06962 0.00065 0.00000 0.04381 0.04439 0.11401 D69 0.01333 -0.00122 0.00000 -0.02106 -0.02113 -0.00781 D70 -3.10397 -0.00100 0.00000 -0.01601 -0.01620 -3.12017 D71 0.01372 -0.00027 0.00000 -0.00212 -0.00200 0.01172 D72 -3.12247 -0.00039 0.00000 -0.00720 -0.00720 -3.12967 D73 3.13918 -0.00041 0.00000 -0.01173 -0.01147 3.12771 D74 0.00299 -0.00053 0.00000 -0.01681 -0.01667 -0.01369 D75 0.00580 -0.00052 0.00000 -0.00721 -0.00727 -0.00147 D76 -3.13466 -0.00008 0.00000 -0.00453 -0.00459 -3.13925 D77 -3.14122 -0.00041 0.00000 -0.00211 -0.00205 3.13992 D78 0.00151 0.00003 0.00000 0.00057 0.00063 0.00214 D79 -0.01543 0.00040 0.00000 0.00216 0.00210 -0.01333 D80 3.12452 0.00057 0.00000 0.01200 0.01207 3.13659 D81 3.12503 -0.00003 0.00000 -0.00052 -0.00058 3.12445 D82 -0.01820 0.00014 0.00000 0.00933 0.00939 -0.00881 D83 0.00573 0.00047 0.00000 0.01219 0.01232 0.01805 D84 3.12276 0.00026 0.00000 0.00717 0.00743 3.13019 D85 -3.13422 0.00030 0.00000 0.00238 0.00238 -3.13184 D86 -0.01719 0.00008 0.00000 -0.00264 -0.00250 -0.01969 D87 2.98687 0.00140 0.00000 0.06780 0.06893 3.05580 D88 -0.17863 0.00174 0.00000 0.08227 0.08313 -0.09550 D89 0.05832 -0.00120 0.00000 -0.02555 -0.02549 0.03282 D90 -3.10718 -0.00086 0.00000 -0.01108 -0.01129 -3.11847 D91 -3.00079 -0.00172 0.00000 -0.08010 -0.07857 -3.07935 D92 0.12658 -0.00130 0.00000 -0.06539 -0.06407 0.06251 D93 -0.05047 0.00101 0.00000 0.01006 0.00974 -0.04073 D94 3.07689 0.00144 0.00000 0.02477 0.02424 3.10113 D95 -0.03519 0.00073 0.00000 0.02483 0.02500 -0.01019 D96 3.12387 0.00033 0.00000 0.01126 0.01122 3.13509 D97 3.12991 0.00042 0.00000 0.01061 0.01104 3.14095 D98 0.00578 0.00002 0.00000 -0.00297 -0.00274 0.00304 D99 0.00173 0.00003 0.00000 -0.00766 -0.00780 -0.00607 D100 -3.12755 -0.00030 0.00000 -0.00771 -0.00780 -3.13535 D101 3.12568 0.00044 0.00000 0.00605 0.00612 3.13180 D102 -0.00360 0.00011 0.00000 0.00600 0.00612 0.00252 D103 0.00659 -0.00026 0.00000 -0.00797 -0.00804 -0.00146 D104 -3.12992 -0.00035 0.00000 -0.00130 -0.00111 -3.13102 D105 3.13586 0.00008 0.00000 -0.00791 -0.00803 3.12784 D106 -0.00064 -0.00002 0.00000 -0.00123 -0.00109 -0.00173 D107 0.01843 -0.00030 0.00000 0.00673 0.00705 0.02548 D108 -3.10893 -0.00072 0.00000 -0.00797 -0.00745 -3.11638 D109 -3.12822 -0.00021 0.00000 0.00010 0.00017 -3.12805 D110 0.02761 -0.00063 0.00000 -0.01460 -0.01434 0.01327 Item Value Threshold Converged? Maximum Force 0.012093 0.000450 NO RMS Force 0.002485 0.000300 NO Maximum Displacement 1.074283 0.001800 NO RMS Displacement 0.227024 0.001200 NO Predicted change in Energy=-4.786248D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356757 -0.263208 -0.367743 2 6 0 0.216481 -0.678670 0.984783 3 6 0 1.157172 -0.673905 2.019248 4 6 0 2.406169 -0.050556 2.110947 5 6 0 2.918690 -1.455168 -0.098485 6 6 0 1.907120 -1.470391 -0.840925 7 6 0 1.450806 -2.006390 -2.136632 8 8 0 1.455732 -1.400639 -3.185309 9 8 0 0.993285 -3.269901 -1.990292 10 6 0 0.521013 -3.887695 -3.201010 11 1 0 0.163501 -4.873226 -2.901625 12 1 0 -0.287642 -3.300325 -3.643954 13 1 0 1.333283 -3.977575 -3.927134 14 6 0 4.262964 -1.683359 0.342582 15 8 0 5.176378 -0.876092 0.268132 16 8 0 4.397087 -2.915842 0.901703 17 6 0 5.712316 -3.213724 1.392814 18 1 0 5.662087 -4.244189 1.746655 19 1 0 6.456037 -3.115969 0.597605 20 1 0 5.983761 -2.542168 2.213183 21 1 0 3.124071 -0.581590 2.736843 22 6 0 2.794316 1.334285 1.849730 23 6 0 1.841772 2.364340 1.722734 24 6 0 2.242209 3.690315 1.594892 25 6 0 3.600304 4.017487 1.576720 26 6 0 4.558224 3.006970 1.689354 27 6 0 4.161379 1.681668 1.835066 28 1 0 4.907489 0.898031 1.911637 29 1 0 5.616278 3.253781 1.671288 30 1 0 3.911031 5.054368 1.478934 31 1 0 1.492171 4.470782 1.509366 32 1 0 0.788526 2.116497 1.749314 33 1 0 0.993588 -1.461346 2.756005 34 1 0 -0.589254 -1.395528 1.136192 35 1 0 -0.450025 -0.685552 -0.972105 36 6 0 0.697676 1.092131 -0.958960 37 6 0 1.915366 1.499577 -1.519009 38 6 0 2.039469 2.755849 -2.115854 39 6 0 0.954853 3.628189 -2.179745 40 6 0 -0.270979 3.230169 -1.643785 41 6 0 -0.397036 1.973385 -1.056354 42 1 0 -1.363163 1.664657 -0.663167 43 1 0 -1.132899 3.890970 -1.691517 44 1 0 1.058469 4.601967 -2.651236 45 1 0 2.998179 3.046677 -2.536444 46 1 0 2.778660 0.848682 -1.488201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421834 0.000000 3 C 2.550894 1.398227 0.000000 4 C 3.223231 2.541163 1.398917 0.000000 5 C 2.838445 3.013031 2.863235 2.667809 0.000000 6 C 2.021093 2.611186 3.062255 3.313387 1.254880 7 C 2.713779 3.609658 4.374137 4.772833 2.571493 8 O 3.231126 4.409835 5.263525 5.547646 3.416387 9 O 3.475347 4.021066 4.779379 5.401906 3.252595 10 C 4.603399 5.283128 6.163135 6.818676 4.614294 11 H 5.264045 5.718503 6.544972 7.308460 5.208818 12 H 4.513634 5.343447 6.407607 7.136982 5.124014 13 H 5.236353 6.021374 6.804756 7.282238 4.851248 14 C 4.216615 4.218512 3.670988 3.039876 1.433068 15 O 4.899869 5.015291 4.388771 3.428051 2.359426 16 O 4.997222 4.742290 4.095392 3.692680 2.306427 17 C 6.362949 6.066069 5.252850 4.631625 3.622270 18 H 6.961711 6.553473 5.754607 5.321679 4.325438 19 H 6.802305 6.709873 6.005224 5.299848 3.969335 20 H 6.596818 6.184101 5.179186 4.360933 3.989992 21 H 4.171073 3.396060 2.095748 1.090470 2.973955 22 C 3.662084 3.383098 2.596498 1.461737 3.404711 23 C 3.671427 3.527896 3.128503 2.510175 4.366376 24 C 4.799710 4.854260 4.517057 3.779856 5.459043 25 C 5.711907 5.818465 5.307908 4.273211 5.763754 26 C 5.707717 5.738562 5.022433 3.762651 5.078889 27 C 4.807292 4.675083 3.822030 2.481425 3.888783 28 H 5.220461 5.034938 4.067854 2.682562 3.678784 29 H 6.647512 6.715152 5.952430 4.627822 5.708176 30 H 6.657304 6.838247 6.378777 5.359506 6.771045 31 H 5.217601 5.330987 5.180734 4.651858 6.303731 32 H 3.214242 2.953761 2.827563 2.728309 4.550687 33 H 3.405714 2.086553 1.090703 2.098050 3.442988 34 H 2.106871 1.089045 2.085793 3.425151 3.719363 35 H 1.092943 2.067290 3.395793 4.250444 3.564234 36 C 1.517467 2.673092 3.492813 3.694457 3.487414 37 C 2.619558 3.728263 4.221154 3.977484 3.428565 38 C 3.873257 4.973244 5.444330 5.086868 4.751365 39 C 4.334056 5.395226 6.015022 5.835197 5.833423 40 C 3.771739 4.735610 5.540687 5.659354 5.874889 41 C 2.458605 3.402358 4.345461 4.688933 4.864826 42 H 2.600397 3.271421 4.360769 4.984529 5.327892 43 H 4.607456 5.464890 6.312867 6.520688 6.894514 44 H 5.420025 6.466429 7.046842 6.792691 6.831240 45 H 4.757701 5.832246 6.163308 5.616188 5.120212 46 H 2.890906 3.874689 4.153275 3.728437 2.694187 6 7 8 9 10 6 C 0.000000 7 C 1.474576 0.000000 8 O 2.388462 1.211066 0.000000 9 O 2.322579 1.351740 2.266288 0.000000 10 C 3.651664 2.353024 2.656952 1.438940 0.000000 11 H 4.343498 3.234365 3.716073 2.022306 1.090283 12 H 4.002825 2.639790 2.618877 2.091960 1.093218 13 H 4.017455 2.665573 2.684380 2.089918 1.093215 14 C 2.645004 3.762856 4.517355 4.318590 5.605207 15 O 3.503034 4.576063 5.103392 5.322506 6.540423 16 O 3.365415 4.328875 5.258430 4.480499 5.727191 17 C 4.744293 5.663490 6.508840 5.806704 6.964703 18 H 5.337537 6.150005 7.078381 6.059020 7.144028 19 H 5.046775 5.810298 6.500450 6.046699 7.088692 20 H 5.205312 6.305206 7.137916 6.565336 7.808044 21 H 3.882185 5.346086 6.206938 5.840640 7.277661 22 C 3.986596 5.371798 5.884151 6.260032 7.612290 23 C 4.613219 5.843873 6.197821 6.800821 8.066945 24 C 5.716501 6.855877 7.027566 7.928302 9.131782 25 C 6.231267 7.395703 7.525436 8.522097 9.736562 26 C 5.785968 7.030505 7.267380 8.102326 9.367558 27 C 4.709362 6.059981 6.482693 7.013431 8.344587 28 H 4.710439 6.064058 6.570949 6.922261 8.263383 29 H 6.510520 7.714973 7.909507 8.794183 10.035023 30 H 7.209015 8.305380 8.333713 9.478514 10.646811 31 H 6.402624 7.432952 7.517638 8.509681 9.643388 32 H 4.563591 5.704156 6.096385 6.560477 7.786372 33 H 3.711135 4.944089 5.959569 5.079193 6.449537 34 H 3.185354 3.904661 4.780938 3.973991 5.123954 35 H 2.487833 2.591119 3.006914 3.130289 4.020529 36 C 2.836055 3.399258 3.427125 4.492032 5.464125 37 C 3.046404 3.590136 3.376251 4.880600 5.813437 38 C 4.416341 4.798529 4.331383 6.117183 6.900721 39 C 5.356751 5.656529 5.152781 6.900798 7.597349 40 C 5.242515 5.534346 5.177085 6.630938 7.329132 41 C 4.149113 4.518864 4.398777 5.504296 6.308298 42 H 4.533748 4.854493 4.868614 5.627074 6.389004 43 H 6.221690 6.453876 6.077298 7.475827 8.094542 44 H 6.393041 6.639965 6.039398 7.899835 8.524404 45 H 4.946625 5.299783 4.751714 6.649589 7.393478 46 H 2.560596 3.214825 3.112838 4.516900 5.519416 11 12 13 14 15 11 H 0.000000 12 H 1.796830 0.000000 13 H 1.795063 1.779398 0.000000 14 C 6.124192 6.262193 5.663650 0.000000 15 O 7.152159 7.144008 6.479879 1.221290 0.000000 16 O 6.018298 6.538924 5.816515 1.360007 2.273606 17 C 7.210097 7.834286 6.932622 2.354915 2.648898 18 H 7.227493 8.083862 7.141534 3.238336 3.710259 19 H 7.411381 7.968816 6.888994 2.631915 2.600601 20 H 8.091385 8.614601 7.835230 2.682879 2.685311 21 H 7.679547 7.729546 7.690788 2.871142 3.223853 22 C 8.248015 7.820399 7.982645 3.678939 3.614061 23 C 8.751209 8.088522 8.508787 4.914353 4.871948 24 C 9.893125 9.094763 9.492916 5.876062 5.587640 25 C 10.531475 9.793974 9.967587 5.870423 5.305048 26 C 10.123644 9.576459 9.525180 4.888779 4.180928 27 C 9.021414 8.639080 8.557342 3.682558 3.166645 28 H 8.887087 8.687933 8.404625 3.088838 2.433295 29 H 10.802432 10.298756 10.098459 5.288882 4.383858 30 H 11.480000 10.661789 10.837267 6.841939 6.183648 31 H 10.417902 9.492868 10.047662 6.849243 6.610833 32 H 8.418914 7.719290 8.346049 5.337558 5.513868 33 H 6.658734 6.781067 7.149206 4.069732 4.901812 34 H 5.381913 5.154514 6.000032 4.925108 5.853705 35 H 4.651459 3.741950 4.769675 4.993624 5.764625 36 C 6.296410 5.241538 5.908974 4.701982 5.043653 37 C 6.752279 5.692776 6.011412 4.371249 4.412695 38 C 7.895535 6.665417 7.008454 5.540253 5.358599 39 C 8.568629 7.189716 7.813081 6.746724 6.640929 40 C 8.211939 6.829956 7.729095 6.974600 7.084526 41 C 7.113038 5.875343 6.830030 6.086411 6.398182 42 H 7.077097 5.890066 7.054012 6.623748 7.077310 43 H 8.941820 7.499413 8.543655 8.020352 8.146907 44 H 9.520659 8.077359 8.678247 7.664011 7.449095 45 H 8.419835 7.232402 7.351599 5.679940 5.291344 46 H 6.448027 5.591399 5.597345 3.459214 3.436366 16 17 18 19 20 16 O 0.000000 17 C 1.435183 0.000000 18 H 2.019573 1.090680 0.000000 19 H 2.090885 1.093177 1.795425 0.000000 20 H 2.092162 1.094383 1.793878 1.778309 0.000000 21 H 3.230641 3.928556 4.564716 4.701213 3.506552 22 C 4.640173 5.422903 6.273285 5.897522 5.033044 23 C 5.923180 6.797409 7.633351 7.251975 6.439754 24 C 6.983218 7.729699 8.641468 8.066997 7.295569 25 C 7.011531 7.535571 8.516755 7.745971 7.008211 26 C 5.977128 6.333790 7.334924 6.502614 5.753214 27 C 4.697214 5.154208 6.113569 5.460227 4.615716 28 H 3.978203 4.221783 5.199910 4.498541 3.617216 29 H 6.335845 6.474210 7.498489 6.513962 5.832813 30 H 8.005854 8.462470 9.465783 8.602802 7.908393 31 H 7.960528 8.767830 9.664121 9.112083 8.357702 32 H 6.250168 7.265126 8.013111 7.799091 6.993482 33 H 4.139782 5.214931 5.527919 6.102033 5.134652 34 H 5.218232 6.563648 6.896870 7.272284 6.758640 35 H 5.655073 7.068164 7.577168 7.487630 7.415300 36 C 5.762948 7.015543 7.774449 7.299981 7.156347 37 C 5.613797 6.716454 7.595613 6.811829 6.842279 38 C 6.843398 7.838135 8.777407 7.832444 7.897276 39 C 8.010534 9.066886 9.977426 9.135665 9.091811 40 C 8.126734 9.302930 10.127309 9.515778 9.344401 41 C 7.121949 8.380257 9.122942 8.694925 8.473172 42 H 7.523980 8.836745 9.490829 9.251152 8.941367 43 H 9.145394 10.336670 11.143325 10.579661 10.357547 44 H 8.960313 9.954781 10.899047 9.962693 9.947850 45 H 7.023492 7.873896 8.865556 7.730281 7.918828 46 H 4.743690 5.780115 6.686987 5.795874 5.955734 21 22 23 24 25 21 H 0.000000 22 C 2.136886 0.000000 23 C 3.369156 1.408717 0.000000 24 C 4.508980 2.433238 1.391008 0.000000 25 C 4.766989 2.814911 2.417985 1.397066 0.000000 26 C 4.003971 2.436179 2.791631 2.416570 1.396940 27 C 2.647932 1.410586 2.420586 2.788469 2.416112 28 H 2.459841 2.158622 3.403582 3.873099 3.398810 29 H 4.696442 3.417569 3.878228 3.403049 2.157856 30 H 5.828007 3.901739 3.402576 2.158485 1.086847 31 H 5.449427 3.413070 2.145890 1.085817 2.157368 32 H 3.702656 2.155258 1.082340 2.148009 3.398477 33 H 2.305059 3.446666 4.052522 5.426495 6.180881 34 H 4.124726 4.405628 4.515587 5.838955 6.859096 35 H 5.151821 4.750604 4.670795 5.743327 6.709713 36 C 4.727335 3.513300 3.181030 3.957057 4.838660 37 C 4.889222 3.485438 3.355910 3.821327 4.331561 38 C 5.988616 4.279778 3.863564 3.831967 4.202742 39 C 6.826462 4.988215 4.196818 3.988612 4.610964 40 C 6.726497 5.019467 4.067779 4.125152 5.096896 41 C 5.771866 4.363313 3.590047 4.116135 5.204821 42 H 6.061432 4.869130 4.056314 4.711775 5.932024 43 H 7.598418 5.873678 4.778743 4.715093 5.753312 44 H 7.756762 5.826629 4.975153 4.501328 4.967711 45 H 6.402165 4.713000 4.465811 4.248965 4.268858 46 H 4.473922 3.373104 3.672204 4.227070 4.484435 26 27 28 29 30 26 C 0.000000 27 C 1.391094 0.000000 28 H 2.149191 1.084726 0.000000 29 H 1.086609 2.148277 2.471783 0.000000 30 H 2.157539 3.400678 4.295964 2.487364 0.000000 31 H 3.402326 3.874262 4.958908 4.302972 2.488450 32 H 3.873908 3.401848 4.298472 4.960513 4.295839 33 H 5.814656 4.556486 4.647389 6.691658 7.252373 34 H 6.795919 5.703164 6.006323 7.772453 7.872179 35 H 6.767617 5.894827 6.287023 7.701032 7.614006 36 C 5.058064 4.489028 5.099071 5.981938 5.654052 37 C 4.421598 4.040736 4.591731 5.191529 5.060324 38 C 4.570207 4.611522 5.281829 5.232967 4.659231 39 C 5.323544 5.494494 6.310032 6.058013 4.915171 40 C 5.872038 5.843462 6.700479 6.756483 5.528859 41 C 5.758630 5.405974 6.172791 6.726023 5.871932 42 H 6.511450 6.063169 6.821906 7.529116 6.625395 43 H 6.678371 6.734032 7.643736 7.567421 6.070131 44 H 5.799399 6.187334 7.025234 6.424597 5.039849 45 H 4.504741 4.725080 5.295996 4.960075 4.581199 46 H 4.233427 3.694574 4.011639 4.880466 5.270099 31 32 33 34 35 31 H 0.000000 32 H 2.468876 0.000000 33 H 6.082173 3.722424 0.000000 34 H 6.235798 3.822109 2.265726 0.000000 35 H 6.042979 4.097756 4.072429 2.228983 0.000000 36 C 4.259007 2.896951 4.517607 3.497756 2.116021 37 C 4.263591 3.511737 5.281333 4.658846 3.266338 38 C 4.047562 4.112561 6.527910 5.892362 4.398748 39 C 3.822069 4.213120 7.089887 6.214293 4.694725 40 C 3.819710 3.725041 6.554967 5.406167 3.976943 41 C 4.048335 3.049231 5.316511 4.024150 2.660799 42 H 4.554906 3.264045 5.197779 3.633367 2.540225 43 H 4.180052 4.322030 7.276654 6.019846 4.682780 44 H 4.185202 5.061153 8.124421 7.282139 5.749164 45 H 4.545847 4.910756 7.235376 6.789044 5.316653 46 H 4.874430 4.006181 5.151309 4.823563 3.611735 36 37 38 39 40 36 C 0.000000 37 C 1.400870 0.000000 38 C 2.430385 1.396369 0.000000 39 C 2.826313 2.426963 1.393360 0.000000 40 C 2.445093 2.791169 2.405411 1.395828 0.000000 41 C 1.408719 2.405358 2.769720 2.414123 1.393008 42 H 2.159244 3.392413 3.857318 3.395388 2.145997 43 H 3.423616 3.878201 3.395951 2.160122 1.087126 44 H 3.913172 3.411896 2.158042 1.086868 2.159681 45 H 3.406027 2.145036 1.086555 2.154200 3.393804 46 H 2.160985 1.081614 2.139541 3.395610 3.872464 41 42 43 44 45 41 C 0.000000 42 H 1.087800 0.000000 43 H 2.149898 2.463127 0.000000 44 H 3.401703 4.294707 2.495731 0.000000 45 H 3.856178 4.943728 4.300296 2.488892 0.000000 46 H 3.396541 4.301300 4.959551 4.289388 2.445032 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.380044 1.470618 1.184451 2 6 0 -0.433316 0.625460 2.326590 3 6 0 -0.197867 -0.749050 2.428216 4 6 0 0.385574 -1.641994 1.523111 5 6 0 -1.550744 -0.776380 -0.095094 6 6 0 -1.719719 0.457298 0.060497 7 6 0 -2.551458 1.567098 -0.440434 8 8 0 -2.232477 2.340783 -1.315845 9 8 0 -3.720077 1.624330 0.236510 10 6 0 -4.608749 2.678145 -0.176145 11 1 0 -5.473190 2.601639 0.483859 12 1 0 -4.126065 3.653367 -0.070868 13 1 0 -4.907635 2.540759 -1.218695 14 6 0 -1.704897 -2.094016 -0.637087 15 8 0 -0.974496 -2.602624 -1.473376 16 8 0 -2.758751 -2.741003 -0.071031 17 6 0 -2.966570 -4.080221 -0.543318 18 1 0 -3.871040 -4.426419 -0.041655 19 1 0 -3.099309 -4.094029 -1.628318 20 1 0 -2.118268 -4.721271 -0.284253 21 1 0 0.006896 -2.661938 1.596898 22 6 0 1.644645 -1.554689 0.785688 23 6 0 2.640369 -0.615572 1.118968 24 6 0 3.876003 -0.633560 0.480384 25 6 0 4.141546 -1.578493 -0.513791 26 6 0 3.160878 -2.509295 -0.864989 27 6 0 1.930312 -2.505599 -0.216269 28 1 0 1.166975 -3.222756 -0.498458 29 1 0 3.358953 -3.244084 -1.640599 30 1 0 5.108418 -1.592214 -1.009982 31 1 0 4.634134 0.091918 0.759520 32 1 0 2.443296 0.109918 1.897611 33 1 0 -0.766317 -1.227177 3.226897 34 1 0 -1.060433 1.017120 3.126181 35 1 0 -0.914421 2.402448 1.386091 36 6 0 0.768290 1.805215 0.250599 37 6 0 0.978549 1.331718 -1.050950 38 6 0 2.037053 1.815907 -1.822298 39 6 0 2.900839 2.788191 -1.322309 40 6 0 2.693848 3.284909 -0.034379 41 6 0 1.632525 2.808273 0.731703 42 1 0 1.466766 3.219673 1.724971 43 1 0 3.349707 4.050813 0.371926 44 1 0 3.718818 3.163828 -1.931481 45 1 0 2.178800 1.425364 -2.826282 46 1 0 0.327921 0.577363 -1.472280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2482763 0.1967426 0.1348841 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2299.2128860211 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.40D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999780 0.012609 0.005840 -0.015685 Ang= 2.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.11693435 A.U. after 16 cycles NFock= 16 Conv=0.49D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.006939623 -0.005015214 -0.002154470 2 6 -0.000861918 0.003568946 0.004047305 3 6 -0.001389598 0.000927206 -0.001538348 4 6 -0.001219687 -0.001773651 -0.002400302 5 6 0.005506003 0.000000514 0.003049765 6 6 -0.007890030 0.010266156 -0.001756103 7 6 0.001298830 -0.003158513 0.000165360 8 8 0.000216002 0.000094940 -0.000093679 9 8 -0.000018996 0.000176980 -0.000474170 10 6 0.000116885 -0.000000535 0.000026558 11 1 0.000010749 -0.000023660 -0.000066624 12 1 -0.000057937 0.000013832 0.000028907 13 1 -0.000036399 -0.000031297 -0.000051400 14 6 -0.001749810 -0.000350560 0.000375698 15 8 0.000998066 -0.000511986 -0.001789649 16 8 0.000081554 -0.000028340 0.000614129 17 6 0.000056642 -0.000182408 -0.000158015 18 1 0.000022304 0.000003948 0.000063791 19 1 0.000030314 -0.000079225 0.000040114 20 1 -0.000012256 0.000052767 -0.000053642 21 1 -0.000527874 0.000199661 0.000439639 22 6 0.000022751 -0.000906566 -0.004697332 23 6 0.000502292 -0.000191340 0.000741440 24 6 -0.000098949 0.000122086 -0.000017250 25 6 -0.000251435 0.000120095 -0.000485541 26 6 -0.000047109 -0.000342049 0.000045664 27 6 0.000579540 -0.000524945 0.001217216 28 1 0.000085624 0.000077535 0.000204319 29 1 -0.000011041 -0.000154335 -0.000000555 30 1 -0.000151328 0.000039491 0.000044633 31 1 -0.000264695 0.000180869 -0.000063564 32 1 -0.001334040 -0.000046128 0.000657928 33 1 0.000222451 -0.000097396 -0.000029390 34 1 0.000179776 0.000043943 -0.000126162 35 1 0.000227787 -0.001200283 0.000496501 36 6 -0.001111317 0.000856344 -0.001186920 37 6 -0.000075651 -0.000721994 0.003127984 38 6 0.000018361 0.000153015 -0.000088295 39 6 0.000225369 -0.000046453 0.000012597 40 6 0.000088128 -0.000104098 0.000129418 41 6 -0.000171743 -0.000150291 0.000773268 42 1 0.000050051 0.000036563 0.000415778 43 1 -0.000033608 -0.000097229 -0.000076161 44 1 0.000060023 0.000006638 0.000120355 45 1 0.000005975 -0.000044627 -0.000042258 46 1 -0.000229676 -0.001158404 0.000511462 ------------------------------------------------------------------- Cartesian Forces: Max 0.010266156 RMS 0.001705494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004936991 RMS 0.001246330 Search for a saddle point. Step number 22 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.04524 0.00096 0.00353 0.01113 0.01182 Eigenvalues --- 0.01206 0.01445 0.01533 0.01619 0.01715 Eigenvalues --- 0.01829 0.01902 0.01935 0.02068 0.02072 Eigenvalues --- 0.02103 0.02123 0.02129 0.02137 0.02146 Eigenvalues --- 0.02150 0.02151 0.02152 0.02154 0.02158 Eigenvalues --- 0.02162 0.02165 0.02198 0.02298 0.02314 Eigenvalues --- 0.02380 0.02831 0.03839 0.04715 0.05146 Eigenvalues --- 0.05454 0.05699 0.06222 0.06911 0.07628 Eigenvalues --- 0.07935 0.09450 0.09553 0.10163 0.10172 Eigenvalues --- 0.10637 0.10643 0.14787 0.15606 0.15861 Eigenvalues --- 0.15996 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16003 0.16006 0.16016 0.16023 0.16065 Eigenvalues --- 0.16088 0.18530 0.20087 0.22000 0.22005 Eigenvalues --- 0.22013 0.22026 0.22729 0.23473 0.23493 Eigenvalues --- 0.24599 0.24837 0.24943 0.25001 0.25009 Eigenvalues --- 0.25023 0.25081 0.25870 0.29967 0.31233 Eigenvalues --- 0.31611 0.32322 0.33324 0.34338 0.34423 Eigenvalues --- 0.34443 0.34448 0.34453 0.34455 0.34754 Eigenvalues --- 0.34758 0.34777 0.34778 0.34866 0.34959 Eigenvalues --- 0.35132 0.35149 0.35155 0.35175 0.35181 Eigenvalues --- 0.35182 0.35188 0.35253 0.35500 0.36595 Eigenvalues --- 0.37342 0.39798 0.40043 0.41574 0.41662 Eigenvalues --- 0.41856 0.42052 0.44962 0.45315 0.45685 Eigenvalues --- 0.45926 0.46384 0.46406 0.46463 0.46741 Eigenvalues --- 0.47873 0.54144 0.55216 0.60876 0.65831 Eigenvalues --- 0.96762 0.97841 Eigenvectors required to have negative eigenvalues: R9 R2 D25 D28 D6 1 -0.61107 -0.53697 0.15702 0.14989 -0.14534 D5 D50 D39 D49 D40 1 -0.13601 0.13385 0.13231 0.10103 0.09288 RFO step: Lambda0=9.731232372D-04 Lambda=-4.00317991D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17502571 RMS(Int)= 0.00864465 Iteration 2 RMS(Cart)= 0.01372150 RMS(Int)= 0.00043394 Iteration 3 RMS(Cart)= 0.00013676 RMS(Int)= 0.00042924 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00042924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68688 -0.00073 0.00000 -0.01484 -0.01526 2.67161 R2 3.81931 -0.00491 0.00000 0.06535 0.06513 3.88445 R3 2.06536 0.00002 0.00000 -0.00037 -0.00037 2.06499 R4 2.86760 -0.00284 0.00000 -0.01926 -0.01926 2.84834 R5 2.64227 -0.00426 0.00000 0.00397 0.00397 2.64624 R6 2.05800 -0.00018 0.00000 -0.00076 -0.00076 2.05724 R7 2.64357 -0.00146 0.00000 -0.01813 -0.01771 2.62586 R8 2.06113 0.00002 0.00000 -0.00070 -0.00070 2.06043 R9 5.04143 -0.00202 0.00000 -0.02025 -0.02005 5.02138 R10 2.06069 -0.00019 0.00000 0.00016 0.00016 2.06085 R11 2.76228 -0.00138 0.00000 -0.00145 -0.00145 2.76084 R12 2.37138 0.00250 0.00000 -0.00176 -0.00184 2.36954 R13 2.70811 -0.00064 0.00000 0.00041 0.00041 2.70852 R14 2.78654 0.00100 0.00000 -0.00232 -0.00232 2.78423 R15 2.28858 0.00013 0.00000 -0.00160 -0.00160 2.28699 R16 2.55442 -0.00019 0.00000 -0.00028 -0.00028 2.55413 R17 2.71920 0.00006 0.00000 0.00012 0.00012 2.71932 R18 2.06034 -0.00000 0.00000 0.00003 0.00003 2.06036 R19 2.06588 0.00004 0.00000 0.00036 0.00036 2.06625 R20 2.06588 0.00001 0.00000 0.00019 0.00019 2.06607 R21 2.30790 0.00052 0.00000 -0.00052 -0.00052 2.30739 R22 2.57004 0.00044 0.00000 -0.00032 -0.00032 2.56972 R23 2.71210 0.00009 0.00000 0.00121 0.00121 2.71331 R24 2.06109 0.00002 0.00000 -0.00003 -0.00003 2.06106 R25 2.06580 -0.00002 0.00000 -0.00006 -0.00006 2.06574 R26 2.06808 -0.00001 0.00000 -0.00052 -0.00052 2.06757 R27 2.66209 0.00034 0.00000 -0.00063 -0.00062 2.66147 R28 2.66562 -0.00006 0.00000 -0.00217 -0.00216 2.66346 R29 2.62862 -0.00015 0.00000 0.00112 0.00113 2.62975 R30 2.04533 0.00133 0.00000 0.00511 0.00511 2.05044 R31 2.64007 0.00006 0.00000 -0.00100 -0.00101 2.63906 R32 2.05190 0.00032 0.00000 0.00055 0.00055 2.05245 R33 2.63983 0.00082 0.00000 0.00280 0.00279 2.64262 R34 2.05384 -0.00001 0.00000 -0.00005 -0.00005 2.05379 R35 2.62879 -0.00007 0.00000 0.00033 0.00032 2.62911 R36 2.05339 -0.00005 0.00000 -0.00011 -0.00011 2.05329 R37 2.04983 0.00002 0.00000 0.00114 0.00114 2.05097 R38 2.64726 -0.00261 0.00000 -0.01402 -0.01378 2.63348 R39 2.66209 -0.00068 0.00000 -0.00002 0.00021 2.66230 R40 2.63875 -0.00009 0.00000 -0.00105 -0.00105 2.63771 R41 2.04395 0.00053 0.00000 0.00754 0.00754 2.05150 R42 2.63307 0.00020 0.00000 0.00125 0.00102 2.63409 R43 2.05329 0.00001 0.00000 -0.00023 -0.00023 2.05306 R44 2.63773 0.00064 0.00000 0.00370 0.00347 2.64120 R45 2.05388 -0.00004 0.00000 -0.00011 -0.00011 2.05377 R46 2.63240 -0.00002 0.00000 0.00057 0.00056 2.63297 R47 2.05437 -0.00003 0.00000 -0.00016 -0.00016 2.05421 R48 2.05564 0.00010 0.00000 -0.00158 -0.00158 2.05406 A1 1.69498 0.00494 0.00000 0.03733 0.03645 1.73143 A2 1.91800 -0.00009 0.00000 0.00233 0.00243 1.92043 A3 2.28334 -0.00444 0.00000 0.00225 0.00238 2.28573 A4 1.77826 -0.00104 0.00000 -0.00367 -0.00341 1.77484 A5 1.84411 -0.00245 0.00000 -0.06215 -0.06175 1.78236 A6 1.87082 0.00345 0.00000 0.01580 0.01522 1.88604 A7 2.26063 -0.00281 0.00000 0.00313 0.00212 2.26275 A8 1.97968 0.00132 0.00000 -0.00954 -0.00934 1.97034 A9 1.97919 0.00123 0.00000 -0.00572 -0.00560 1.97359 A10 2.27929 -0.00108 0.00000 -0.00151 -0.00111 2.27817 A11 1.97838 0.00077 0.00000 -0.00275 -0.00305 1.97533 A12 1.99471 0.00027 0.00000 0.00070 0.00046 1.99517 A13 1.45316 0.00401 0.00000 0.02707 0.02694 1.48009 A14 1.99152 -0.00027 0.00000 0.01126 0.01067 2.00218 A15 2.27512 -0.00162 0.00000 -0.01149 -0.01108 2.26404 A16 1.66341 0.00003 0.00000 0.01709 0.01711 1.68052 A17 1.87527 -0.00369 0.00000 -0.04693 -0.04729 1.82798 A18 1.97047 0.00174 0.00000 0.00279 0.00294 1.97341 A19 1.91932 -0.00323 0.00000 -0.00117 -0.00214 1.91718 A20 1.57995 0.00470 0.00000 0.01989 0.02027 1.60022 A21 2.78281 -0.00149 0.00000 -0.01758 -0.01727 2.76554 A22 2.06303 0.00020 0.00000 0.00619 0.00482 2.06785 A23 1.75733 0.00402 0.00000 -0.00529 -0.00478 1.75255 A24 2.45552 -0.00417 0.00000 0.00172 0.00232 2.45784 A25 2.18683 -0.00065 0.00000 0.00304 0.00303 2.18987 A26 1.92771 0.00103 0.00000 -0.00040 -0.00040 1.92731 A27 2.16839 -0.00038 0.00000 -0.00256 -0.00257 2.16582 A28 2.00569 -0.00009 0.00000 -0.00378 -0.00378 2.00191 A29 1.83866 0.00008 0.00000 0.00112 0.00112 1.83978 A30 1.93158 -0.00007 0.00000 -0.00130 -0.00130 1.93028 A31 1.92869 0.00011 0.00000 0.00235 0.00235 1.93104 A32 1.93304 -0.00004 0.00000 -0.00093 -0.00093 1.93211 A33 1.93019 -0.00007 0.00000 -0.00078 -0.00078 1.92941 A34 1.90145 -0.00001 0.00000 -0.00042 -0.00042 1.90103 A35 2.18653 0.00023 0.00000 -0.00305 -0.00315 2.18338 A36 1.94265 0.00003 0.00000 0.00084 0.00075 1.94340 A37 2.15354 -0.00023 0.00000 0.00295 0.00285 2.15639 A38 2.00331 0.00029 0.00000 0.00102 0.00102 2.00432 A39 1.83891 0.00005 0.00000 -0.00022 -0.00022 1.83869 A40 1.93476 0.00011 0.00000 -0.00006 -0.00006 1.93470 A41 1.93526 -0.00009 0.00000 -0.00076 -0.00076 1.93450 A42 1.93030 -0.00004 0.00000 -0.00031 -0.00031 1.92999 A43 1.92622 -0.00001 0.00000 0.00095 0.00095 1.92717 A44 1.89829 -0.00002 0.00000 0.00038 0.00038 1.89868 A45 2.12857 -0.00171 0.00000 -0.01515 -0.01525 2.11332 A46 2.08578 0.00083 0.00000 0.01064 0.01057 2.09634 A47 2.06497 0.00084 0.00000 0.00621 0.00620 2.07117 A48 2.10673 -0.00013 0.00000 -0.00138 -0.00142 2.10531 A49 2.08100 0.00026 0.00000 0.00107 0.00098 2.08198 A50 2.09518 -0.00013 0.00000 0.00081 0.00072 2.09590 A51 2.09934 -0.00036 0.00000 -0.00220 -0.00218 2.09716 A52 2.08698 0.00011 0.00000 0.00075 0.00074 2.08772 A53 2.09687 0.00024 0.00000 0.00145 0.00144 2.09830 A54 2.08995 0.00024 0.00000 0.00124 0.00123 2.09118 A55 2.09730 -0.00028 0.00000 -0.00181 -0.00181 2.09549 A56 2.09593 0.00004 0.00000 0.00055 0.00055 2.09648 A57 2.09670 0.00024 0.00000 0.00214 0.00212 2.09881 A58 2.09677 0.00003 0.00000 0.00026 0.00024 2.09702 A59 2.08969 -0.00027 0.00000 -0.00232 -0.00234 2.08735 A60 2.10852 -0.00083 0.00000 -0.00586 -0.00584 2.10268 A61 2.08055 0.00052 0.00000 0.00663 0.00662 2.08718 A62 2.09374 0.00031 0.00000 -0.00084 -0.00085 2.09289 A63 2.22790 -0.00469 0.00000 -0.03613 -0.03829 2.18960 A64 1.99444 0.00283 0.00000 0.03181 0.02965 2.02409 A65 2.05544 0.00195 0.00000 0.01511 0.01405 2.06949 A66 2.10575 -0.00029 0.00000 -0.00310 -0.00261 2.10315 A67 2.10293 -0.00105 0.00000 -0.01617 -0.01645 2.08648 A68 2.07447 0.00134 0.00000 0.01917 0.01892 2.09338 A69 2.11026 -0.00049 0.00000 -0.00385 -0.00383 2.10642 A70 2.07679 0.00021 0.00000 0.00119 0.00118 2.07797 A71 2.09613 0.00028 0.00000 0.00266 0.00265 2.09878 A72 2.08000 0.00017 0.00000 0.00382 0.00358 2.08358 A73 2.10204 -0.00012 0.00000 -0.00269 -0.00260 2.09944 A74 2.10108 -0.00005 0.00000 -0.00100 -0.00091 2.10016 A75 2.09285 -0.00010 0.00000 -0.00014 -0.00015 2.09270 A76 2.10145 0.00010 0.00000 0.00023 0.00020 2.10165 A77 2.08883 -0.00000 0.00000 0.00003 0.00001 2.08883 A78 2.12143 -0.00124 0.00000 -0.01097 -0.01049 2.11094 A79 2.08019 0.00051 0.00000 0.00649 0.00625 2.08644 A80 2.08157 0.00073 0.00000 0.00448 0.00423 2.08580 D1 0.99050 -0.00112 0.00000 -0.06617 -0.06663 0.92387 D2 -1.74485 -0.00075 0.00000 -0.02733 -0.02760 -1.77245 D3 2.83045 -0.00026 0.00000 -0.05434 -0.05452 2.77593 D4 0.09510 0.00012 0.00000 -0.01550 -0.01549 0.07961 D5 -1.06656 -0.00006 0.00000 -0.01631 -0.01643 -1.08298 D6 2.48128 0.00031 0.00000 0.02253 0.02260 2.50388 D7 -0.90776 0.00035 0.00000 0.08919 0.08960 -0.81816 D8 2.33703 0.00033 0.00000 0.07082 0.07132 2.40835 D9 -2.86478 -0.00070 0.00000 0.07719 0.07747 -2.78731 D10 0.38001 -0.00072 0.00000 0.05882 0.05920 0.43920 D11 1.46573 -0.00323 0.00000 0.08244 0.08219 1.54792 D12 -1.57267 -0.00326 0.00000 0.06407 0.06392 -1.50875 D13 1.82680 -0.00017 0.00000 -0.13964 -0.13956 1.68724 D14 -1.42991 0.00104 0.00000 -0.02355 -0.02426 -1.45417 D15 -0.16885 -0.00181 0.00000 -0.13019 -0.12960 -0.29845 D16 2.85762 -0.00060 0.00000 -0.01410 -0.01429 2.84333 D17 -2.05551 -0.00098 0.00000 -0.10641 -0.10591 -2.16142 D18 0.97096 0.00022 0.00000 0.00967 0.00940 0.98035 D19 0.23196 -0.00015 0.00000 0.02577 0.02581 0.25778 D20 -2.62584 -0.00006 0.00000 0.04178 0.04198 -2.58386 D21 2.96740 -0.00051 0.00000 -0.01377 -0.01397 2.95344 D22 0.10960 -0.00042 0.00000 0.00224 0.00220 0.11180 D23 -0.99770 0.00088 0.00000 -0.00718 -0.00665 -1.00435 D24 -2.61766 -0.00096 0.00000 -0.03685 -0.03675 -2.65441 D25 0.87330 -0.00079 0.00000 -0.04762 -0.04747 0.82584 D26 1.85799 0.00085 0.00000 -0.02375 -0.02341 1.83457 D27 0.23803 -0.00098 0.00000 -0.05343 -0.05351 0.18452 D28 -2.55419 -0.00082 0.00000 -0.06420 -0.06423 -2.61842 D29 0.68331 0.00078 0.00000 0.03445 0.03430 0.71762 D30 -2.48704 0.00059 0.00000 0.04852 0.04917 -2.43787 D31 2.66787 0.00071 0.00000 0.04563 0.04561 2.71347 D32 -0.50249 0.00052 0.00000 0.05970 0.06047 -0.44202 D33 -1.59024 0.00165 0.00000 0.04334 0.04311 -1.54713 D34 1.52259 0.00147 0.00000 0.05741 0.05798 1.58057 D35 0.24949 -0.00039 0.00000 0.09892 0.09880 0.34829 D36 -2.98819 -0.00082 0.00000 0.12037 0.12018 -2.86801 D37 1.92606 0.00119 0.00000 0.08977 0.08993 2.01598 D38 -1.31162 0.00076 0.00000 0.11122 0.11131 -1.20031 D39 -2.54605 0.00008 0.00000 0.08688 0.08694 -2.45911 D40 0.49945 -0.00035 0.00000 0.10832 0.10833 0.60778 D41 0.16432 -0.00180 0.00000 -0.07570 -0.07509 0.08923 D42 -3.13775 -0.00081 0.00000 -0.04749 -0.04706 3.09837 D43 -2.89529 -0.00160 0.00000 -0.11976 -0.11925 -3.01454 D44 0.08583 -0.00061 0.00000 -0.09155 -0.09122 -0.00539 D45 -1.37460 -0.00164 0.00000 -0.21327 -0.21330 -1.58791 D46 1.73499 -0.00055 0.00000 -0.18789 -0.18796 1.54703 D47 1.68994 -0.00192 0.00000 -0.17192 -0.17185 1.51809 D48 -1.48366 -0.00083 0.00000 -0.14654 -0.14651 -1.63016 D49 1.31869 0.00051 0.00000 -0.13635 -0.13653 1.18216 D50 -1.79926 0.00031 0.00000 -0.13972 -0.13991 -1.93917 D51 -1.67911 -0.00028 0.00000 -0.16222 -0.16203 -1.84114 D52 1.48613 -0.00048 0.00000 -0.16559 -0.16541 1.32072 D53 3.14094 0.00006 0.00000 0.00597 0.00597 -3.13627 D54 0.02269 -0.00013 0.00000 0.00256 0.00256 0.02525 D55 -3.10965 -0.00003 0.00000 -0.00253 -0.00252 -3.11218 D56 -1.01951 -0.00006 0.00000 -0.00366 -0.00366 -1.02317 D57 1.08831 -0.00005 0.00000 -0.00349 -0.00349 1.08482 D58 -3.12248 -0.00077 0.00000 -0.03256 -0.03260 3.12810 D59 -0.01218 0.00030 0.00000 -0.00788 -0.00785 -0.02003 D60 -3.08338 -0.00014 0.00000 -0.01279 -0.01279 -3.09617 D61 -0.99467 -0.00010 0.00000 -0.01331 -0.01331 -1.00798 D62 1.11569 -0.00011 0.00000 -0.01338 -0.01338 1.10231 D63 3.03954 0.00015 0.00000 0.03156 0.03144 3.07099 D64 -0.07665 0.00019 0.00000 0.00855 0.00847 -0.06818 D65 -0.00707 0.00057 0.00000 0.01011 0.01011 0.00304 D66 -3.12326 0.00060 0.00000 -0.01290 -0.01287 -3.13613 D67 -3.05681 -0.00004 0.00000 -0.02197 -0.02214 -3.07895 D68 0.11401 0.00012 0.00000 -0.01948 -0.01962 0.09439 D69 -0.00781 -0.00059 0.00000 -0.00250 -0.00246 -0.01027 D70 -3.12017 -0.00043 0.00000 -0.00000 0.00005 -3.12012 D71 0.01172 -0.00016 0.00000 -0.00949 -0.00949 0.00223 D72 -3.12967 -0.00015 0.00000 -0.00737 -0.00735 -3.13702 D73 3.12771 -0.00019 0.00000 0.01371 0.01368 3.14138 D74 -0.01369 -0.00018 0.00000 0.01583 0.01582 0.00213 D75 -0.00147 -0.00026 0.00000 0.00104 0.00107 -0.00040 D76 -3.13925 0.00001 0.00000 0.00555 0.00556 -3.13369 D77 3.13992 -0.00026 0.00000 -0.00109 -0.00108 3.13884 D78 0.00214 0.00001 0.00000 0.00341 0.00341 0.00555 D79 -0.01333 0.00023 0.00000 0.00649 0.00650 -0.00683 D80 3.13659 0.00023 0.00000 -0.00515 -0.00518 3.13141 D81 3.12445 -0.00003 0.00000 0.00198 0.00201 3.12646 D82 -0.00881 -0.00004 0.00000 -0.00966 -0.00967 -0.01848 D83 0.01805 0.00018 0.00000 -0.00576 -0.00580 0.01224 D84 3.13019 0.00003 0.00000 -0.00815 -0.00821 3.12199 D85 -3.13184 0.00019 0.00000 0.00584 0.00582 -3.12602 D86 -0.01969 0.00003 0.00000 0.00345 0.00342 -0.01627 D87 3.05580 0.00087 0.00000 0.10272 0.10090 -3.12649 D88 -0.09550 0.00089 0.00000 0.09171 0.09043 -0.00506 D89 0.03282 -0.00040 0.00000 -0.01769 -0.01791 0.01492 D90 -3.11847 -0.00038 0.00000 -0.02870 -0.02838 3.13634 D91 -3.07935 -0.00025 0.00000 -0.07128 -0.07381 3.13002 D92 0.06251 -0.00016 0.00000 -0.06937 -0.07151 -0.00901 D93 -0.04073 0.00034 0.00000 0.02875 0.02933 -0.01140 D94 3.10113 0.00044 0.00000 0.03067 0.03163 3.13276 D95 -0.01019 0.00027 0.00000 -0.00084 -0.00119 -0.01138 D96 3.13509 0.00013 0.00000 0.00029 0.00032 3.13540 D97 3.14095 0.00026 0.00000 0.01018 0.00951 -3.13272 D98 0.00304 0.00012 0.00000 0.01131 0.01102 0.01406 D99 -0.00607 0.00001 0.00000 0.00964 0.00991 0.00384 D100 -3.13535 -0.00014 0.00000 -0.00154 -0.00130 -3.13665 D101 3.13180 0.00015 0.00000 0.00849 0.00838 3.14018 D102 0.00252 0.00000 0.00000 -0.00269 -0.00283 -0.00031 D103 -0.00146 -0.00009 0.00000 0.00097 0.00119 -0.00026 D104 -3.13102 -0.00012 0.00000 -0.01055 -0.01076 3.14140 D105 3.12784 0.00006 0.00000 0.01213 0.01239 3.14023 D106 -0.00173 0.00003 0.00000 0.00061 0.00045 -0.00129 D107 0.02548 -0.00013 0.00000 -0.02092 -0.02133 0.00414 D108 -3.11638 -0.00023 0.00000 -0.02283 -0.02363 -3.14001 D109 -3.12805 -0.00010 0.00000 -0.00948 -0.00947 -3.13753 D110 0.01327 -0.00020 0.00000 -0.01139 -0.01177 0.00150 Item Value Threshold Converged? Maximum Force 0.004937 0.000450 NO RMS Force 0.001246 0.000300 NO Maximum Displacement 0.932070 0.001800 NO RMS Displacement 0.180638 0.001200 NO Predicted change in Energy=-2.436800D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.285929 -0.272816 -0.271247 2 6 0 0.190542 -0.657685 1.085767 3 6 0 1.171352 -0.658757 2.085234 4 6 0 2.418330 -0.047115 2.127341 5 6 0 2.906332 -1.436557 -0.084448 6 6 0 1.895991 -1.423563 -0.826958 7 6 0 1.441286 -1.898805 -2.145345 8 8 0 1.289633 -1.207500 -3.127044 9 8 0 1.187734 -3.225836 -2.106696 10 6 0 0.742313 -3.789504 -3.353536 11 1 0 0.555939 -4.843310 -3.144954 12 1 0 -0.171621 -3.295417 -3.694343 13 1 0 1.511949 -3.680789 -4.122420 14 6 0 4.242922 -1.728255 0.343041 15 8 0 5.225416 -1.049575 0.088134 16 8 0 4.287712 -2.866076 1.086355 17 6 0 5.597902 -3.238783 1.540312 18 1 0 5.462132 -4.181934 2.070956 19 1 0 6.280167 -3.367667 0.695998 20 1 0 6.008020 -2.478579 2.211854 21 1 0 3.154277 -0.554583 2.751973 22 6 0 2.797164 1.324383 1.795803 23 6 0 1.838534 2.355625 1.762154 24 6 0 2.222017 3.672637 1.527662 25 6 0 3.567139 3.985311 1.319862 26 6 0 4.529245 2.970863 1.348434 27 6 0 4.152175 1.653820 1.590993 28 1 0 4.901001 0.868209 1.593858 29 1 0 5.576137 3.206637 1.178058 30 1 0 3.865799 5.015412 1.144168 31 1 0 1.469564 4.455655 1.509428 32 1 0 0.793127 2.114037 1.923650 33 1 0 1.037199 -1.455571 2.817294 34 1 0 -0.603355 -1.380403 1.266177 35 1 0 -0.522245 -0.729704 -0.847617 36 6 0 0.614926 1.056739 -0.900477 37 6 0 1.872651 1.445575 -1.357637 38 6 0 2.065288 2.713317 -1.909015 39 6 0 1.002445 3.607677 -2.024974 40 6 0 -0.266032 3.226825 -1.578454 41 6 0 -0.456781 1.962784 -1.024272 42 1 0 -1.446293 1.672728 -0.680438 43 1 0 -1.106751 3.911006 -1.660588 44 1 0 1.158818 4.591478 -2.459529 45 1 0 3.056924 2.994147 -2.252720 46 1 0 2.710718 0.761688 -1.265554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413757 0.000000 3 C 2.546748 1.400329 0.000000 4 C 3.217344 2.533912 1.389545 0.000000 5 C 2.873273 3.058032 2.884901 2.657200 0.000000 6 C 2.055561 2.674628 3.096916 3.300808 1.253905 7 C 2.736957 3.680329 4.416829 4.758069 2.570472 8 O 3.168064 4.388402 5.242418 5.498092 3.453052 9 O 3.591998 4.216824 4.915530 5.435596 3.200716 10 C 4.698499 5.460783 6.290141 6.845037 4.572338 11 H 5.405600 5.962547 6.726372 7.366756 5.147525 12 H 4.589450 5.471585 6.493001 7.152015 5.095144 13 H 5.286676 6.165265 6.912572 7.285920 4.825567 14 C 4.260685 4.256705 3.689662 3.055993 1.433285 15 O 5.013087 5.147699 4.536143 3.611513 2.357476 16 O 4.958059 4.654438 3.947369 3.539037 2.307058 17 C 6.347894 6.009011 5.152458 4.543240 3.623867 18 H 6.896390 6.417210 5.551916 5.134651 4.326081 19 H 6.815024 6.676784 5.947114 5.290425 3.964977 20 H 6.616155 6.198933 5.169250 4.336477 3.997409 21 H 4.176921 3.401558 2.094609 1.090553 2.980712 22 C 3.623540 3.350705 2.580674 1.460972 3.342163 23 C 3.667970 3.500488 3.104193 2.498536 4.350951 24 C 4.748800 4.803524 4.491743 3.772891 5.401023 25 C 5.606212 5.745748 5.281379 4.269923 5.639628 26 C 5.581268 5.662129 4.999247 3.764419 4.910433 27 C 4.704011 4.614417 3.804944 2.487382 3.729566 28 H 5.106804 4.977442 4.059970 2.699273 3.479563 29 H 6.495642 6.629187 5.930124 4.632470 5.502820 30 H 6.540965 6.759804 6.351523 5.356396 6.637619 31 H 5.189435 5.287876 5.155356 4.642942 6.270798 32 H 3.282055 2.957634 2.803132 2.711707 4.593998 33 H 3.391519 2.086058 1.090332 2.089810 3.451685 34 H 2.093143 1.088643 2.083558 3.413187 3.761017 35 H 1.092747 2.061850 3.387465 4.238312 3.582905 36 C 1.507277 2.657915 3.488123 3.693026 3.483241 37 C 2.578914 3.636401 4.095533 3.830270 3.316050 38 C 3.842576 4.883344 5.303209 4.902734 4.610624 39 C 4.318238 5.341274 5.926617 5.709987 5.730158 40 C 3.776366 4.732436 5.530500 5.626491 5.834645 41 C 2.473171 3.426099 4.380904 4.715785 4.873328 42 H 2.636887 3.351050 4.465067 5.077085 5.382212 43 H 4.623223 5.486198 6.332745 6.514701 6.869169 44 H 5.404800 6.407838 6.944061 6.643967 6.710590 45 H 4.719925 5.718174 5.976364 5.370476 4.935100 46 H 2.817524 3.727548 3.951593 3.500199 2.503109 6 7 8 9 10 6 C 0.000000 7 C 1.473349 0.000000 8 O 2.388462 1.210221 0.000000 9 O 2.321109 1.351589 2.263884 0.000000 10 C 3.648596 2.350113 2.649076 1.439004 0.000000 11 H 4.343215 3.233136 3.709143 2.023207 1.090298 12 H 4.000094 2.636549 2.610840 2.091246 1.093411 13 H 4.012809 2.662572 2.675324 2.091708 1.093317 14 C 2.640041 3.751041 4.586348 4.192628 5.492512 15 O 3.473087 4.475406 5.084555 5.084906 6.280965 16 O 3.385549 4.413801 5.430661 4.464848 5.756319 17 C 4.754276 5.714636 6.668696 5.722798 6.915908 18 H 5.359466 6.257561 7.299055 6.052882 7.201098 19 H 5.031892 5.800478 6.647360 5.814472 6.873463 20 H 5.220749 6.338484 7.237586 6.514862 7.773015 21 H 3.891935 5.359570 6.202099 5.882988 7.318438 22 C 3.904125 5.268776 5.737378 6.206791 7.542543 23 C 4.581382 5.790210 6.074653 6.822334 8.070601 24 C 5.623324 6.718741 6.808184 7.865572 9.038759 25 C 6.054543 7.151904 7.206059 8.330877 9.500950 26 C 5.565729 6.742081 6.927028 7.842366 9.063771 27 C 4.517427 5.824971 6.216203 6.802342 8.105881 28 H 4.488057 5.797209 6.295829 6.651590 7.966536 29 H 6.245183 7.362576 7.509502 8.451295 9.635724 30 H 7.016116 8.031535 7.975244 9.255178 10.368802 31 H 6.340800 7.330575 7.321242 8.494768 9.599998 32 H 4.614842 5.751498 6.065364 6.701764 7.918527 33 H 3.744212 4.998753 5.954865 5.234709 6.604041 34 H 3.260338 4.010957 4.786824 4.241449 5.381109 35 H 2.515896 2.627994 2.950759 3.277191 4.152242 36 C 2.792567 3.311768 3.246476 4.485925 5.433213 37 C 2.917896 3.462865 3.241838 4.780406 5.715534 38 C 4.279403 4.660140 4.178282 6.006889 6.791435 39 C 5.248527 5.525252 4.948026 6.836512 7.520042 40 C 5.183165 5.432163 4.947875 6.635459 7.307295 41 C 4.128174 4.446497 4.185966 5.549581 6.320769 42 H 4.558437 4.820780 4.665500 5.741798 6.463082 43 H 6.178108 6.362499 5.838857 7.509872 8.098331 44 H 6.276100 6.504020 5.838735 7.825325 8.438814 45 H 4.785052 5.153911 4.641293 6.496413 7.251699 46 H 2.373071 3.076315 3.059792 4.350557 5.380300 11 12 13 14 15 11 H 0.000000 12 H 1.796426 0.000000 13 H 1.794673 1.779374 0.000000 14 C 5.955126 6.184226 5.586675 0.000000 15 O 6.830030 6.962683 6.200153 1.221016 0.000000 16 O 5.978258 6.551722 5.958184 1.359838 2.274953 17 C 7.067363 7.790521 6.996922 2.356083 2.653338 18 H 7.191236 8.109486 7.362948 3.239245 3.714740 19 H 7.049626 7.804222 6.786096 2.638678 2.618311 20 H 8.000783 8.587104 7.860216 2.677876 2.676698 21 H 7.740691 7.754274 7.728369 2.892336 3.410378 22 C 8.214293 7.765175 7.856774 3.676864 3.801082 23 C 8.806215 8.108536 8.436419 4.947023 5.086128 24 C 9.855481 9.030648 9.300564 5.887020 5.778575 25 C 10.341492 9.598415 9.623478 5.835726 5.442161 26 C 9.850838 9.316330 9.125722 4.813991 4.270472 27 C 8.807657 8.433560 8.250572 3.606113 3.273954 28 H 8.599846 8.428069 8.053254 2.956220 2.459745 29 H 10.425568 9.952573 9.594234 5.179563 4.407525 30 H 11.249273 10.429853 10.435587 6.801549 6.304588 31 H 10.438809 9.479021 9.895516 6.876970 6.814254 32 H 8.611137 7.858420 8.405455 5.400242 5.746542 33 H 6.874358 6.873696 7.303193 4.058687 5.015408 34 H 5.726584 5.334832 6.229227 4.945663 5.955822 35 H 4.833424 3.848333 4.855017 5.012143 5.832115 36 C 6.312823 5.231214 5.799116 4.739712 5.164352 37 C 6.669206 5.667119 5.835558 4.310880 4.422337 38 C 7.804376 6.655527 6.788957 5.435200 5.304184 39 C 8.536562 7.198467 7.601356 6.676851 6.632398 40 C 8.261758 6.857517 7.572854 6.969621 7.156893 41 C 7.200404 5.904174 6.732336 6.130295 6.526800 42 H 7.248553 5.949023 7.018446 6.706814 7.246609 43 H 9.033600 7.546069 8.399617 8.027128 8.231751 44 H 9.478844 8.093079 8.445135 7.570014 7.406030 45 H 8.275067 7.215289 7.101936 5.517757 5.151081 46 H 6.292155 5.537778 5.416118 3.336921 3.381842 16 17 18 19 20 16 O 0.000000 17 C 1.435822 0.000000 18 H 2.019946 1.090665 0.000000 19 H 2.091374 1.093143 1.795194 0.000000 20 H 2.091975 1.094109 1.794230 1.778303 0.000000 21 H 3.066262 3.826795 4.352890 4.680989 3.483868 22 C 4.503887 5.360214 6.123503 5.946109 4.994519 23 C 5.807008 6.743846 7.481009 7.322626 6.399716 24 C 6.871435 7.691845 8.513976 8.168606 7.255301 25 C 6.893131 7.507339 8.417781 7.862316 6.966737 26 C 5.847811 6.303852 7.249471 6.608205 5.712153 27 C 4.550000 5.101986 6.000198 5.526726 4.572347 28 H 3.818189 4.166044 5.103570 4.544325 3.578882 29 H 6.208566 6.455628 7.443201 6.629443 5.794561 30 H 7.892985 8.443273 9.380746 8.735334 7.866955 31 H 7.856761 8.732039 9.532253 9.219975 8.317126 32 H 6.141231 7.203159 7.839678 7.852631 6.954876 33 H 3.943540 5.060686 5.250724 5.970319 5.110984 34 H 5.114890 6.479531 6.729516 7.187294 6.768351 35 H 5.607140 7.032346 7.499915 7.457506 7.420464 36 C 5.729340 7.017051 7.731010 7.363359 7.160344 37 C 5.513253 6.649723 7.503898 6.841850 6.726182 38 C 6.711262 7.733351 8.655819 7.844085 7.712489 39 C 7.898280 8.983512 9.866280 9.160429 8.947010 40 C 8.059854 9.269116 10.050859 9.566252 9.288800 41 C 7.091041 8.384067 9.075877 8.761250 8.484803 42 H 7.523371 8.869913 9.464332 9.327290 9.009189 43 H 9.087066 10.311043 11.071148 10.634807 10.317101 44 H 8.830537 9.849730 10.771098 9.976650 9.763313 45 H 6.856127 7.726129 8.716383 7.717312 7.654549 46 H 4.602071 5.675604 6.568255 5.800019 5.784799 21 22 23 24 25 21 H 0.000000 22 C 2.138294 0.000000 23 C 3.343685 1.408390 0.000000 24 C 4.498603 2.432486 1.391606 0.000000 25 C 4.778288 2.810680 2.416521 1.396531 0.000000 26 C 4.035992 2.431284 2.790987 2.418245 1.398417 27 C 2.687140 1.409444 2.423791 2.793768 2.419014 28 H 2.533103 2.162177 3.408729 3.878937 3.401557 29 H 4.742298 3.412796 3.877507 3.404335 2.159286 30 H 5.840903 3.897475 3.400908 2.156880 1.086819 31 H 5.429978 3.413121 2.147123 1.086111 2.158004 32 H 3.658235 2.157791 1.085045 2.151225 3.400202 33 H 2.301753 3.445151 4.034932 5.418991 6.184343 34 H 4.124242 4.377203 4.490738 5.795198 6.796087 35 H 5.148255 4.714385 4.680111 5.705570 6.606996 36 C 4.731284 3.479040 3.205296 3.914271 4.714021 37 C 4.746798 3.288404 3.249993 3.661532 4.060856 38 C 5.795678 4.023737 3.695517 3.571499 3.781424 39 C 6.691338 4.799248 4.075417 3.756701 4.231807 40 C 6.689556 4.938428 4.043248 4.004634 4.865052 41 C 5.799733 4.352992 3.631387 4.075773 5.077156 42 H 6.156915 4.925448 4.150023 4.725657 5.872285 43 H 7.587393 5.820465 4.775885 4.615458 5.543811 44 H 7.591018 5.609451 4.825315 4.227571 4.522305 45 H 6.135952 4.387041 4.243984 3.930484 3.742467 46 H 4.250863 3.113842 3.531056 4.063805 4.220140 26 27 28 29 30 26 C 0.000000 27 C 1.391265 0.000000 28 H 2.149324 1.085327 0.000000 29 H 1.086554 2.146956 2.469199 0.000000 30 H 2.159182 3.403229 4.298042 2.489593 0.000000 31 H 3.404729 3.879863 4.965044 4.305089 2.487707 32 H 3.876030 3.406709 4.305285 4.962546 4.297311 33 H 5.826256 4.568940 4.671800 6.710084 7.257683 34 H 6.729330 5.650406 5.954962 7.696416 7.803505 35 H 6.635842 5.786036 6.158387 7.535808 7.498567 36 C 4.903403 4.367615 4.962629 5.792752 5.515418 37 C 4.087398 3.732830 4.267972 4.821504 4.793267 38 C 4.092480 4.210426 4.869889 4.701004 4.226512 39 C 4.921761 5.178182 5.983257 5.598116 4.497107 40 C 5.623778 5.660415 6.505757 6.459853 5.261534 41 C 5.613058 5.308253 6.062882 6.541676 5.718861 42 H 6.442712 6.041738 6.790274 7.424379 6.536133 43 H 6.457750 6.582094 7.479513 7.294863 5.814862 44 H 5.337298 5.830673 6.655570 5.887489 4.527041 45 H 3.890576 4.215469 4.766172 4.261668 4.034679 46 H 3.875620 3.321681 3.603461 4.489949 5.023459 31 32 33 34 35 31 H 0.000000 32 H 2.472311 0.000000 33 H 6.069600 3.687855 0.000000 34 H 6.198044 3.820150 2.258990 0.000000 35 H 6.034146 4.182940 4.048497 2.213168 0.000000 36 C 4.253314 3.020815 4.506866 3.481129 2.118332 37 C 4.176497 3.518389 5.152153 4.582702 3.275284 38 C 3.882832 4.082506 6.385499 5.827697 4.435796 39 C 3.664597 4.226867 7.006087 6.187989 4.745917 40 C 3.749311 3.824245 6.553309 5.425151 4.031612 41 C 4.042876 3.205525 5.354883 4.055187 2.699072 42 H 4.587201 3.462806 5.309249 3.717723 2.579437 43 H 4.121049 4.436822 7.310821 6.067814 4.747500 44 H 3.983420 5.048138 8.026609 7.255998 5.808546 45 H 4.336989 4.831297 7.041614 6.702012 5.352741 46 H 4.783972 3.959422 4.938274 4.688421 3.584825 36 37 38 39 40 36 C 0.000000 37 C 1.393578 0.000000 38 C 2.421766 1.395814 0.000000 39 C 2.814596 2.424310 1.393901 0.000000 40 C 2.438241 2.792056 2.409982 1.397664 0.000000 41 C 1.408829 2.409334 2.776131 2.415868 1.393306 42 H 2.162518 3.394935 3.863085 3.398253 2.148177 43 H 3.418886 3.879042 3.399707 2.161827 1.087040 44 H 3.901390 3.408875 2.156905 1.086809 2.160733 45 H 3.397862 2.145169 1.086435 2.156193 3.398649 46 H 2.147715 1.085605 2.153945 3.405079 3.877609 41 42 43 44 45 41 C 0.000000 42 H 1.086963 0.000000 43 H 2.150099 2.466955 0.000000 44 H 3.402962 4.297775 2.496829 0.000000 45 H 3.862501 4.949463 4.304351 2.489386 0.000000 46 H 3.396159 4.295706 4.964607 4.301309 2.465406 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.231776 1.474475 1.304326 2 6 0 -0.324558 0.599818 2.411157 3 6 0 -0.223885 -0.796112 2.457710 4 6 0 0.254615 -1.698843 1.515931 5 6 0 -1.592846 -0.645546 -0.077231 6 6 0 -1.627301 0.598577 0.075242 7 6 0 -2.309292 1.794997 -0.448424 8 8 0 -1.817577 2.615711 -1.189557 9 8 0 -3.568973 1.869756 0.035733 10 6 0 -4.323690 3.005228 -0.424526 11 1 0 -5.289790 2.933034 0.075661 12 1 0 -3.818412 3.937144 -0.156620 13 1 0 -4.449944 2.969756 -1.509949 14 6 0 -1.926190 -1.932839 -0.612080 15 8 0 -1.415321 -2.436241 -1.600250 16 8 0 -2.890083 -2.542197 0.128698 17 6 0 -3.294379 -3.833272 -0.352192 18 1 0 -4.093071 -4.153792 0.317813 19 1 0 -3.658476 -3.768792 -1.380899 20 1 0 -2.460159 -4.540336 -0.317359 21 1 0 -0.188710 -2.693672 1.571473 22 6 0 1.486135 -1.663961 0.730705 23 6 0 2.581031 -0.873241 1.130115 24 6 0 3.778486 -0.911031 0.422132 25 6 0 3.905559 -1.735311 -0.698008 26 6 0 2.825657 -2.524063 -1.106970 27 6 0 1.629144 -2.496440 -0.397594 28 1 0 0.788595 -3.096955 -0.730450 29 1 0 2.915436 -3.160211 -1.983243 30 1 0 4.843828 -1.769160 -1.245439 31 1 0 4.613787 -0.297606 0.747122 32 1 0 2.483652 -0.232530 2.000363 33 1 0 -0.839691 -1.245016 3.237512 34 1 0 -0.912350 1.012789 3.229141 35 1 0 -0.711126 2.427909 1.539449 36 6 0 0.904107 1.744988 0.351186 37 6 0 1.064127 1.158623 -0.902860 38 6 0 2.169192 1.472276 -1.695798 39 6 0 3.124700 2.386377 -1.254908 40 6 0 2.971409 2.988340 -0.002868 41 6 0 1.870323 2.671639 0.789983 42 1 0 1.756701 3.144709 1.761983 43 1 0 3.706481 3.703415 0.357678 44 1 0 3.980224 2.629263 -1.879600 45 1 0 2.273636 0.996974 -2.667147 46 1 0 0.331607 0.438764 -1.254648 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2540109 0.2002005 0.1390573 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2317.1732515680 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.37D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999024 -0.003430 -0.003250 0.043916 Ang= -5.06 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.11639649 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.002714424 -0.003076534 -0.007060262 2 6 0.000515523 -0.001490180 0.002771196 3 6 -0.003110517 -0.002357542 -0.000645722 4 6 0.004024388 -0.000427692 -0.001219845 5 6 -0.000094267 -0.002855516 0.002858006 6 6 -0.006282200 0.002928709 0.002985265 7 6 0.000431059 -0.003798339 0.001130903 8 8 0.000055568 0.000820080 -0.001237304 9 8 0.000308063 -0.000509185 -0.000665425 10 6 -0.000237897 -0.000214464 -0.000130183 11 1 0.000052517 -0.000003439 0.000134212 12 1 0.000070734 -0.000077083 0.000010560 13 1 0.000026149 0.000094910 0.000129776 14 6 -0.000086498 -0.000804113 -0.001818241 15 8 0.000508844 0.000367776 0.000814111 16 8 0.000230689 0.000707914 0.000387296 17 6 -0.000176228 0.000025954 -0.000151141 18 1 0.000018983 0.000030002 0.000004824 19 1 0.000037817 -0.000045596 -0.000052448 20 1 0.000049220 0.000047197 -0.000013125 21 1 -0.000527227 -0.000869370 -0.000206979 22 6 -0.001443061 0.000717227 -0.004641364 23 6 0.000073044 0.000162733 -0.000755683 24 6 0.000155810 0.000033311 0.001395260 25 6 0.000174255 -0.000158588 0.000404593 26 6 -0.000231186 0.000244282 -0.000621792 27 6 0.000035898 0.000817436 0.002045659 28 1 -0.000070222 0.000139515 0.000174242 29 1 0.000065778 0.000130479 0.000186585 30 1 0.000072481 -0.000045378 -0.000175852 31 1 0.000011963 0.000058275 -0.000137585 32 1 0.000400282 0.000149547 0.000845702 33 1 -0.000606057 0.000553806 0.000827415 34 1 -0.000249656 -0.000147103 0.000800490 35 1 -0.000594046 -0.000604475 0.000370766 36 6 -0.000044896 0.003642844 0.006896362 37 6 0.004697161 0.003402197 -0.000566812 38 6 -0.000290525 -0.000491723 -0.001943094 39 6 -0.000211391 -0.000249249 0.000226080 40 6 0.001055647 -0.000129036 -0.000023542 41 6 0.001247275 -0.001437535 -0.001581304 42 1 -0.000325440 -0.000469824 0.000344631 43 1 0.000014800 0.000059347 -0.000105241 44 1 -0.000170886 0.000083238 -0.000073934 45 1 -0.000062250 0.000339837 -0.000032957 46 1 -0.002233920 0.004705348 -0.001884100 ------------------------------------------------------------------- Cartesian Forces: Max 0.007060262 RMS 0.001667012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014501070 RMS 0.001896472 Search for a saddle point. Step number 23 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.04308 -0.00124 0.00414 0.01112 0.01182 Eigenvalues --- 0.01206 0.01438 0.01547 0.01711 0.01720 Eigenvalues --- 0.01829 0.01915 0.01934 0.02067 0.02087 Eigenvalues --- 0.02113 0.02125 0.02129 0.02137 0.02150 Eigenvalues --- 0.02151 0.02152 0.02153 0.02156 0.02159 Eigenvalues --- 0.02165 0.02188 0.02259 0.02299 0.02336 Eigenvalues --- 0.02382 0.02837 0.03954 0.04760 0.05203 Eigenvalues --- 0.05449 0.05701 0.06252 0.06973 0.07634 Eigenvalues --- 0.07949 0.09523 0.09585 0.10163 0.10172 Eigenvalues --- 0.10637 0.10643 0.14786 0.15538 0.15851 Eigenvalues --- 0.15999 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16006 0.16007 0.16017 0.16024 0.16083 Eigenvalues --- 0.16110 0.18642 0.20221 0.22001 0.22007 Eigenvalues --- 0.22018 0.22027 0.22882 0.23494 0.23616 Eigenvalues --- 0.24764 0.24914 0.24974 0.25005 0.25010 Eigenvalues --- 0.25033 0.25086 0.26002 0.30149 0.31540 Eigenvalues --- 0.31810 0.32440 0.33387 0.34423 0.34441 Eigenvalues --- 0.34443 0.34452 0.34455 0.34459 0.34755 Eigenvalues --- 0.34759 0.34777 0.34778 0.34867 0.34962 Eigenvalues --- 0.35139 0.35149 0.35155 0.35175 0.35182 Eigenvalues --- 0.35182 0.35188 0.35254 0.35503 0.36746 Eigenvalues --- 0.37630 0.39799 0.40043 0.41581 0.41746 Eigenvalues --- 0.41958 0.42078 0.45039 0.45325 0.45688 Eigenvalues --- 0.45928 0.46384 0.46407 0.46463 0.46744 Eigenvalues --- 0.47929 0.54145 0.55217 0.60942 0.65911 Eigenvalues --- 0.96765 0.97841 Eigenvectors required to have negative eigenvalues: R9 R2 D25 D39 D6 1 -0.63083 -0.53267 0.15135 0.15076 -0.14253 D28 D5 D40 D50 D17 1 0.14077 -0.13927 0.12033 0.10924 -0.10859 RFO step: Lambda0=6.602633640D-04 Lambda=-5.17722859D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.20635111 RMS(Int)= 0.02261692 Iteration 2 RMS(Cart)= 0.07135576 RMS(Int)= 0.00331604 Iteration 3 RMS(Cart)= 0.00606669 RMS(Int)= 0.00044156 Iteration 4 RMS(Cart)= 0.00002881 RMS(Int)= 0.00044145 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67161 0.00371 0.00000 -0.00609 -0.00585 2.66577 R2 3.88445 -0.00181 0.00000 0.12892 0.12910 4.01355 R3 2.06499 0.00050 0.00000 0.00090 0.00090 2.06589 R4 2.84834 0.00862 0.00000 0.03605 0.03605 2.88439 R5 2.64624 -0.00174 0.00000 0.00652 0.00647 2.65271 R6 2.05724 0.00041 0.00000 0.00257 0.00257 2.05980 R7 2.62586 0.00205 0.00000 0.00230 0.00200 2.62786 R8 2.06043 0.00023 0.00000 0.00032 0.00032 2.06075 R9 5.02138 -0.00205 0.00000 -0.06081 -0.06095 4.96043 R10 2.06085 -0.00007 0.00000 -0.00006 -0.00006 2.06079 R11 2.76084 0.00221 0.00000 0.01863 0.01863 2.77947 R12 2.36954 0.00124 0.00000 -0.00340 -0.00330 2.36624 R13 2.70852 0.00023 0.00000 0.00372 0.00372 2.71224 R14 2.78423 0.00153 0.00000 -0.00243 -0.00243 2.78180 R15 2.28699 0.00147 0.00000 0.00129 0.00129 2.28827 R16 2.55413 0.00064 0.00000 0.00340 0.00340 2.55753 R17 2.71932 -0.00002 0.00000 -0.00077 -0.00077 2.71856 R18 2.06036 0.00002 0.00000 0.00017 0.00017 2.06054 R19 2.06625 -0.00010 0.00000 -0.00023 -0.00023 2.06602 R20 2.06607 -0.00006 0.00000 -0.00011 -0.00011 2.06596 R21 2.30739 0.00044 0.00000 -0.00044 -0.00044 2.30695 R22 2.56972 -0.00054 0.00000 -0.00352 -0.00352 2.56620 R23 2.71331 -0.00015 0.00000 0.00052 0.00052 2.71383 R24 2.06106 -0.00003 0.00000 -0.00030 -0.00030 2.06076 R25 2.06574 0.00007 0.00000 0.00041 0.00041 2.06615 R26 2.06757 0.00004 0.00000 -0.00037 -0.00037 2.06720 R27 2.66147 0.00001 0.00000 -0.00031 0.00003 2.66150 R28 2.66346 0.00014 0.00000 -0.00261 -0.00232 2.66114 R29 2.62975 -0.00002 0.00000 0.00215 0.00220 2.63195 R30 2.05044 -0.00029 0.00000 -0.00023 -0.00023 2.05021 R31 2.63906 -0.00012 0.00000 -0.00197 -0.00226 2.63680 R32 2.05245 0.00004 0.00000 0.00009 0.00009 2.05254 R33 2.64262 -0.00050 0.00000 -0.00157 -0.00191 2.64071 R34 2.05379 0.00001 0.00000 -0.00009 -0.00009 2.05370 R35 2.62911 0.00016 0.00000 0.00125 0.00120 2.63031 R36 2.05329 0.00006 0.00000 0.00042 0.00042 2.05371 R37 2.05097 -0.00015 0.00000 0.00254 0.00254 2.05351 R38 2.63348 0.00682 0.00000 0.02262 0.02265 2.65613 R39 2.66230 -0.00117 0.00000 -0.00249 -0.00244 2.65986 R40 2.63771 0.00051 0.00000 0.00143 0.00141 2.63911 R41 2.05150 -0.00485 0.00000 -0.01954 -0.01954 2.03195 R42 2.63409 -0.00133 0.00000 -0.00523 -0.00527 2.62882 R43 2.05306 0.00004 0.00000 -0.00012 -0.00012 2.05294 R44 2.64120 -0.00170 0.00000 -0.00691 -0.00694 2.63426 R45 2.05377 0.00008 0.00000 0.00038 0.00038 2.05415 R46 2.63297 -0.00005 0.00000 -0.00071 -0.00071 2.63226 R47 2.05421 0.00003 0.00000 0.00002 0.00002 2.05423 R48 2.05406 0.00053 0.00000 0.00238 0.00238 2.05644 A1 1.73143 -0.00486 0.00000 -0.05574 -0.05631 1.67511 A2 1.92043 0.00055 0.00000 -0.02208 -0.02265 1.89778 A3 2.28573 -0.00258 0.00000 0.03775 0.03817 2.32390 A4 1.77484 -0.00178 0.00000 -0.00700 -0.00757 1.76727 A5 1.78236 0.00954 0.00000 0.05647 0.05614 1.83850 A6 1.88604 -0.00017 0.00000 -0.01411 -0.01379 1.87225 A7 2.26275 0.00184 0.00000 0.00522 0.00528 2.26802 A8 1.97034 0.00036 0.00000 0.00643 0.00649 1.97683 A9 1.97359 -0.00194 0.00000 -0.01402 -0.01413 1.95946 A10 2.27817 0.00009 0.00000 -0.02162 -0.02222 2.25595 A11 1.97533 0.00004 0.00000 0.00147 0.00171 1.97705 A12 1.99517 -0.00016 0.00000 0.01555 0.01566 2.01083 A13 1.48009 -0.00262 0.00000 -0.01064 -0.01161 1.46848 A14 2.00218 -0.00100 0.00000 -0.00304 -0.00302 1.99916 A15 2.26404 0.00049 0.00000 -0.00226 -0.00258 2.26146 A16 1.68052 -0.00062 0.00000 0.00870 0.00889 1.68941 A17 1.82798 0.00321 0.00000 -0.02506 -0.02448 1.80350 A18 1.97341 0.00044 0.00000 0.01439 0.01427 1.98768 A19 1.91718 0.00026 0.00000 0.01317 0.01264 1.92982 A20 1.60022 0.00021 0.00000 0.00517 0.00494 1.60516 A21 2.76554 -0.00047 0.00000 -0.01738 -0.01756 2.74798 A22 2.06785 0.00127 0.00000 -0.02370 -0.02365 2.04421 A23 1.75255 0.00300 0.00000 -0.00231 -0.00238 1.75017 A24 2.45784 -0.00427 0.00000 0.02385 0.02365 2.48149 A25 2.18987 -0.00013 0.00000 0.00151 0.00084 2.19070 A26 1.92731 0.00019 0.00000 -0.00254 -0.00321 1.92410 A27 2.16582 -0.00005 0.00000 0.00226 0.00159 2.16741 A28 2.00191 0.00085 0.00000 0.00147 0.00147 2.00338 A29 1.83978 -0.00019 0.00000 -0.00182 -0.00182 1.83795 A30 1.93028 0.00014 0.00000 0.00143 0.00143 1.93171 A31 1.93104 -0.00021 0.00000 -0.00098 -0.00099 1.93005 A32 1.93211 0.00007 0.00000 0.00026 0.00026 1.93237 A33 1.92941 0.00013 0.00000 0.00109 0.00109 1.93050 A34 1.90103 0.00006 0.00000 0.00001 0.00001 1.90104 A35 2.18338 0.00039 0.00000 -0.00868 -0.00868 2.17469 A36 1.94340 0.00031 0.00000 0.00663 0.00662 1.95002 A37 2.15639 -0.00070 0.00000 0.00202 0.00202 2.15841 A38 2.00432 -0.00034 0.00000 -0.00369 -0.00369 2.00063 A39 1.83869 0.00003 0.00000 -0.00076 -0.00076 1.83793 A40 1.93470 -0.00001 0.00000 -0.00073 -0.00073 1.93397 A41 1.93450 0.00002 0.00000 -0.00011 -0.00011 1.93440 A42 1.92999 -0.00002 0.00000 -0.00060 -0.00060 1.92940 A43 1.92717 0.00000 0.00000 0.00195 0.00195 1.92912 A44 1.89868 -0.00002 0.00000 0.00023 0.00023 1.89891 A45 2.11332 -0.00009 0.00000 -0.00958 -0.01230 2.10102 A46 2.09634 0.00058 0.00000 0.00503 0.00210 2.09845 A47 2.07117 -0.00058 0.00000 -0.00356 -0.00491 2.06626 A48 2.10531 0.00028 0.00000 0.00213 0.00256 2.10787 A49 2.08198 -0.00018 0.00000 -0.00273 -0.00342 2.07856 A50 2.09590 -0.00009 0.00000 0.00051 -0.00016 2.09573 A51 2.09716 0.00006 0.00000 -0.00015 -0.00007 2.09708 A52 2.08772 0.00005 0.00000 0.00110 0.00102 2.08874 A53 2.09830 -0.00011 0.00000 -0.00092 -0.00100 2.09730 A54 2.09118 -0.00007 0.00000 -0.00141 -0.00171 2.08946 A55 2.09549 0.00013 0.00000 0.00255 0.00269 2.09818 A56 2.09648 -0.00006 0.00000 -0.00120 -0.00106 2.09542 A57 2.09881 -0.00001 0.00000 0.00053 0.00034 2.09916 A58 2.09702 -0.00009 0.00000 -0.00133 -0.00143 2.09559 A59 2.08735 0.00009 0.00000 0.00089 0.00079 2.08814 A60 2.10268 0.00032 0.00000 0.00209 0.00268 2.10537 A61 2.08718 -0.00015 0.00000 0.00092 0.00062 2.08779 A62 2.09289 -0.00016 0.00000 -0.00290 -0.00319 2.08970 A63 2.18960 0.01450 0.00000 0.09774 0.09762 2.28722 A64 2.02409 -0.01018 0.00000 -0.07115 -0.07120 1.95289 A65 2.06949 -0.00432 0.00000 -0.02659 -0.02662 2.04287 A66 2.10315 0.00096 0.00000 0.01084 0.01017 2.11332 A67 2.08648 0.00224 0.00000 0.01566 0.01501 2.10149 A68 2.09338 -0.00318 0.00000 -0.02535 -0.02590 2.06748 A69 2.10642 0.00040 0.00000 0.00213 0.00191 2.10833 A70 2.07797 0.00014 0.00000 0.00202 0.00203 2.08000 A71 2.09878 -0.00054 0.00000 -0.00405 -0.00406 2.09472 A72 2.08358 -0.00047 0.00000 -0.00532 -0.00547 2.07811 A73 2.09944 0.00041 0.00000 0.00444 0.00450 2.10394 A74 2.10016 0.00006 0.00000 0.00088 0.00094 2.10111 A75 2.09270 0.00093 0.00000 0.00286 0.00263 2.09533 A76 2.10165 -0.00056 0.00000 -0.00275 -0.00284 2.09881 A77 2.08883 -0.00037 0.00000 -0.00011 -0.00020 2.08864 A78 2.11094 0.00252 0.00000 0.01658 0.01656 2.12750 A79 2.08644 -0.00167 0.00000 -0.01064 -0.01064 2.07579 A80 2.08580 -0.00085 0.00000 -0.00592 -0.00592 2.07988 D1 0.92387 0.00300 0.00000 0.04508 0.04408 0.96794 D2 -1.77245 0.00284 0.00000 0.05505 0.05404 -1.71841 D3 2.77593 -0.00088 0.00000 0.00758 0.00803 2.78396 D4 0.07961 -0.00104 0.00000 0.01755 0.01799 0.09760 D5 -1.08298 -0.00428 0.00000 -0.00105 -0.00090 -1.08388 D6 2.50388 -0.00443 0.00000 0.00891 0.00907 2.51295 D7 -0.81816 -0.00122 0.00000 -0.03440 -0.03364 -0.85180 D8 2.40835 -0.00089 0.00000 -0.01773 -0.01750 2.39086 D9 -2.78731 0.00009 0.00000 0.00704 0.00701 -2.78030 D10 0.43920 0.00042 0.00000 0.02370 0.02316 0.46236 D11 1.54792 -0.00210 0.00000 0.00693 0.00677 1.55469 D12 -1.50875 -0.00177 0.00000 0.02359 0.02292 -1.48584 D13 1.68724 0.00170 0.00000 -0.20404 -0.20348 1.48376 D14 -1.45417 0.00043 0.00000 -0.18202 -0.18131 -1.63548 D15 -0.29845 0.00044 0.00000 -0.20481 -0.20569 -0.50414 D16 2.84333 -0.00083 0.00000 -0.18279 -0.18353 2.65980 D17 -2.16142 -0.00141 0.00000 -0.21544 -0.21534 -2.37676 D18 0.98035 -0.00268 0.00000 -0.19342 -0.19317 0.78718 D19 0.25778 -0.00156 0.00000 -0.01507 -0.01538 0.24239 D20 -2.58386 -0.00145 0.00000 0.00113 0.00088 -2.58298 D21 2.95344 -0.00093 0.00000 -0.02090 -0.02114 2.93230 D22 0.11180 -0.00082 0.00000 -0.00470 -0.00487 0.10692 D23 -1.00435 -0.00124 0.00000 -0.04705 -0.04708 -1.05144 D24 -2.65441 0.00057 0.00000 -0.05196 -0.05181 -2.70622 D25 0.82584 0.00083 0.00000 -0.08895 -0.08887 0.73696 D26 1.83457 -0.00132 0.00000 -0.06540 -0.06565 1.76892 D27 0.18452 0.00049 0.00000 -0.07031 -0.07038 0.11414 D28 -2.61842 0.00075 0.00000 -0.10731 -0.10745 -2.72587 D29 0.71762 0.00107 0.00000 0.03348 0.03295 0.75057 D30 -2.43787 0.00113 0.00000 0.06009 0.06071 -2.37717 D31 2.71347 -0.00011 0.00000 0.02913 0.02847 2.74194 D32 -0.44202 -0.00006 0.00000 0.05574 0.05622 -0.38579 D33 -1.54713 0.00094 0.00000 0.04117 0.04044 -1.50669 D34 1.58057 0.00099 0.00000 0.06779 0.06819 1.64876 D35 0.34829 0.00068 0.00000 0.17133 0.17152 0.51981 D36 -2.86801 -0.00077 0.00000 0.04293 0.04332 -2.82468 D37 2.01598 0.00009 0.00000 0.13467 0.13435 2.15034 D38 -1.20031 -0.00136 0.00000 0.00628 0.00615 -1.19416 D39 -2.45911 0.00116 0.00000 0.13747 0.13731 -2.32180 D40 0.60778 -0.00030 0.00000 0.00908 0.00911 0.61689 D41 0.08923 0.00094 0.00000 0.00615 0.00606 0.09529 D42 3.09837 0.00120 0.00000 -0.02389 -0.02411 3.07427 D43 -3.01454 0.00075 0.00000 -0.06800 -0.06788 -3.08242 D44 -0.00539 0.00100 0.00000 -0.09804 -0.09805 -0.10344 D45 -1.58791 0.00035 0.00000 -0.20691 -0.20666 -1.79456 D46 1.54703 -0.00050 0.00000 -0.21158 -0.21132 1.33570 D47 1.51809 0.00053 0.00000 -0.13697 -0.13723 1.38086 D48 -1.63016 -0.00032 0.00000 -0.14165 -0.14189 -1.77206 D49 1.18216 0.00021 0.00000 -0.31579 -0.31601 0.86615 D50 -1.93917 -0.00038 0.00000 -0.38196 -0.38214 -2.32131 D51 -1.84114 -0.00004 0.00000 -0.28752 -0.28733 -2.12847 D52 1.32072 -0.00063 0.00000 -0.35368 -0.35347 0.96725 D53 -3.13627 0.00030 0.00000 0.04536 0.04536 -3.09091 D54 0.02525 -0.00028 0.00000 -0.01970 -0.01970 0.00555 D55 -3.11218 -0.00009 0.00000 -0.00118 -0.00118 -3.11336 D56 -1.02317 -0.00004 0.00000 -0.00119 -0.00119 -1.02436 D57 1.08482 -0.00002 0.00000 -0.00088 -0.00088 1.08393 D58 3.12810 0.00019 0.00000 -0.04129 -0.04128 3.08683 D59 -0.02003 -0.00064 0.00000 -0.04592 -0.04593 -0.06597 D60 -3.09617 -0.00005 0.00000 -0.01359 -0.01359 -3.10976 D61 -1.00798 -0.00007 0.00000 -0.01514 -0.01514 -1.02312 D62 1.10231 -0.00008 0.00000 -0.01541 -0.01541 1.08689 D63 3.07099 -0.00129 0.00000 -0.11875 -0.11820 2.95279 D64 -0.06818 -0.00048 0.00000 -0.07236 -0.07194 -0.14013 D65 0.00304 0.00010 0.00000 0.00746 0.00738 0.01042 D66 -3.13613 0.00091 0.00000 0.05385 0.05363 -3.08250 D67 -3.07895 0.00093 0.00000 0.08991 0.09033 -2.98862 D68 0.09439 0.00087 0.00000 0.08582 0.08617 0.18056 D69 -0.01027 -0.00047 0.00000 -0.03567 -0.03567 -0.04594 D70 -3.12012 -0.00054 0.00000 -0.03976 -0.03983 3.12323 D71 0.00223 0.00028 0.00000 0.02100 0.02110 0.02334 D72 -3.13702 0.00017 0.00000 0.00740 0.00742 -3.12960 D73 3.14138 -0.00053 0.00000 -0.02576 -0.02561 3.11578 D74 0.00213 -0.00065 0.00000 -0.03936 -0.03929 -0.03716 D75 -0.00040 -0.00031 0.00000 -0.02157 -0.02159 -0.02199 D76 -3.13369 -0.00019 0.00000 -0.01341 -0.01341 3.13608 D77 3.13884 -0.00019 0.00000 -0.00788 -0.00784 3.13100 D78 0.00555 -0.00007 0.00000 0.00028 0.00034 0.00589 D79 -0.00683 -0.00006 0.00000 -0.00662 -0.00662 -0.01344 D80 3.13141 0.00034 0.00000 0.02304 0.02311 -3.12867 D81 3.12646 -0.00018 0.00000 -0.01477 -0.01477 3.11169 D82 -0.01848 0.00022 0.00000 0.01489 0.01495 -0.00353 D83 0.01224 0.00046 0.00000 0.03552 0.03566 0.04790 D84 3.12199 0.00052 0.00000 0.03970 0.03989 -3.12131 D85 -3.12602 0.00006 0.00000 0.00603 0.00607 -3.11995 D86 -0.01627 0.00013 0.00000 0.01021 0.01030 -0.00597 D87 -3.12649 -0.00171 0.00000 -0.02320 -0.02253 3.13417 D88 -0.00506 -0.00079 0.00000 0.04261 0.04388 0.03882 D89 0.01492 -0.00041 0.00000 -0.04575 -0.04562 -0.03070 D90 3.13634 0.00051 0.00000 0.02006 0.02079 -3.12606 D91 3.13002 0.00112 0.00000 -0.01406 -0.01258 3.11744 D92 -0.00901 0.00098 0.00000 -0.02092 -0.01975 -0.02875 D93 -0.01140 -0.00006 0.00000 0.00636 0.00618 -0.00522 D94 3.13276 -0.00020 0.00000 -0.00051 -0.00099 3.13176 D95 -0.01138 0.00058 0.00000 0.05470 0.05497 0.04359 D96 3.13540 0.00039 0.00000 0.03276 0.03269 -3.11509 D97 -3.13272 -0.00041 0.00000 -0.01185 -0.01064 3.13982 D98 0.01406 -0.00060 0.00000 -0.03379 -0.03292 -0.01886 D99 0.00384 -0.00032 0.00000 -0.02321 -0.02299 -0.01915 D100 -3.13665 -0.00016 0.00000 -0.01595 -0.01592 3.13061 D101 3.14018 -0.00012 0.00000 -0.00099 -0.00050 3.13968 D102 -0.00031 0.00004 0.00000 0.00627 0.00657 0.00626 D103 -0.00026 -0.00014 0.00000 -0.01613 -0.01621 -0.01648 D104 3.14140 0.00022 0.00000 0.01444 0.01445 -3.12733 D105 3.14023 -0.00030 0.00000 -0.02339 -0.02327 3.11696 D106 -0.00129 0.00006 0.00000 0.00718 0.00739 0.00611 D107 0.00414 0.00035 0.00000 0.02471 0.02481 0.02895 D108 -3.14001 0.00050 0.00000 0.03157 0.03199 -3.10803 D109 -3.13753 0.00000 0.00000 -0.00563 -0.00568 3.13998 D110 0.00150 0.00015 0.00000 0.00123 0.00150 0.00300 Item Value Threshold Converged? Maximum Force 0.014501 0.000450 NO RMS Force 0.001896 0.000300 NO Maximum Displacement 1.161255 0.001800 NO RMS Displacement 0.244505 0.001200 NO Predicted change in Energy=-4.525997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275154 -0.171271 -0.214599 2 6 0 0.218319 -0.602965 1.127184 3 6 0 1.228453 -0.656087 2.100495 4 6 0 2.487213 -0.065088 2.095499 5 6 0 2.861119 -1.510564 -0.063468 6 6 0 1.848576 -1.472622 -0.799143 7 6 0 1.341209 -1.928779 -2.103549 8 8 0 0.927403 -1.211753 -2.987248 9 8 0 1.454041 -3.273588 -2.205606 10 6 0 1.045486 -3.818636 -3.472716 11 1 0 1.170448 -4.897493 -3.375744 12 1 0 0.002376 -3.567455 -3.682752 13 1 0 1.673091 -3.429462 -4.278863 14 6 0 4.176205 -1.896435 0.362688 15 8 0 5.213238 -1.423311 -0.074387 16 8 0 4.132073 -2.849398 1.329130 17 6 0 5.416530 -3.332984 1.751847 18 1 0 5.204137 -4.102998 2.494256 19 1 0 5.969399 -3.755270 0.908375 20 1 0 6.009465 -2.526979 2.193927 21 1 0 3.226912 -0.569432 2.718175 22 6 0 2.886379 1.285875 1.672523 23 6 0 1.984734 2.362219 1.782644 24 6 0 2.415346 3.674059 1.599745 25 6 0 3.747131 3.935933 1.276119 26 6 0 4.653214 2.878212 1.162198 27 6 0 4.235625 1.569390 1.385770 28 1 0 4.951870 0.755383 1.313369 29 1 0 5.694430 3.076623 0.922233 30 1 0 4.083082 4.958826 1.128142 31 1 0 1.707089 4.491428 1.699838 32 1 0 0.954655 2.161440 2.057759 33 1 0 1.103945 -1.477935 2.806366 34 1 0 -0.572407 -1.329978 1.312408 35 1 0 -0.570428 -0.601294 -0.757926 36 6 0 0.597693 1.170549 -0.866704 37 6 0 1.826976 1.753255 -1.220157 38 6 0 1.881365 3.010799 -1.825137 39 6 0 0.720854 3.744779 -2.048024 40 6 0 -0.507424 3.198221 -1.679484 41 6 0 -0.563656 1.926069 -1.114930 42 1 0 -1.532694 1.500571 -0.861664 43 1 0 -1.427465 3.749334 -1.856910 44 1 0 0.768913 4.727564 -2.509990 45 1 0 2.846687 3.421113 -2.107980 46 1 0 2.746908 1.217903 -1.067474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410663 0.000000 3 C 2.550193 1.403754 0.000000 4 C 3.200161 2.524842 1.390605 0.000000 5 C 2.916121 3.037397 2.842264 2.624947 0.000000 6 C 2.123879 2.669228 3.075578 3.281457 1.252159 7 C 2.791673 3.668283 4.393910 4.734836 2.578170 8 O 3.032428 4.219239 5.126844 5.438949 3.518101 9 O 3.870175 4.445979 5.044274 5.464560 3.110768 10 C 4.950960 5.673079 6.410606 6.868240 4.499632 11 H 5.756002 6.294909 6.926910 7.417581 5.029993 12 H 4.861745 5.654231 6.589785 7.199249 5.049993 13 H 5.393355 6.271427 6.970331 7.253572 4.781542 14 C 4.304376 4.233483 3.639736 3.034660 1.435255 15 O 5.096266 5.202495 4.604048 3.739570 2.353762 16 O 4.942801 4.517157 3.719761 3.323442 2.312386 17 C 6.347998 5.904625 4.982702 4.402060 3.625838 18 H 6.862306 6.243197 5.276582 4.883176 4.330404 19 H 6.821330 6.561998 5.788148 5.210789 3.955323 20 H 6.650766 6.194929 5.134886 4.298472 4.005124 21 H 4.180020 3.403529 2.093533 1.090524 2.959235 22 C 3.535958 3.314160 2.589034 1.470831 3.291562 23 C 3.651057 3.513142 3.127805 2.498436 4.378885 24 C 4.760129 4.831478 4.517702 3.772553 5.463086 25 C 5.580859 5.751199 5.301885 4.273984 5.678366 26 C 5.510202 5.638095 5.010056 3.771688 4.896450 27 C 4.612636 4.574357 3.808762 2.496433 3.670923 28 H 5.006500 4.928111 4.059021 2.712828 3.376601 29 H 6.419482 6.600694 5.938550 4.640381 5.481016 30 H 6.528489 6.772733 6.373510 5.359318 6.690750 31 H 5.239873 5.338277 5.185222 4.639717 6.361206 32 H 3.326691 3.008337 2.831122 2.703254 4.649497 33 H 3.394185 2.090349 1.090500 2.101167 3.365215 34 H 2.095879 1.090002 2.078053 3.402125 3.703343 35 H 1.093222 2.043470 3.377802 4.216482 3.617259 36 C 1.526353 2.695341 3.541006 3.724477 3.599535 37 C 2.668914 3.694531 4.146069 3.838731 3.613848 38 C 3.911435 4.953909 5.411371 5.019913 4.950366 39 C 4.346901 5.407159 6.069225 5.899483 6.011475 40 C 3.756567 4.780492 5.670732 5.819582 6.010928 41 C 2.431674 3.469089 4.496459 4.855859 4.964384 42 H 2.545990 3.383257 4.587972 5.230273 5.386060 43 H 4.579000 5.527742 6.490199 6.745076 7.019609 44 H 5.432422 6.476629 7.102918 6.865318 7.019761 45 H 4.806547 5.793773 6.078939 5.472847 5.338696 46 H 2.960873 3.811279 3.981654 3.423143 2.909571 6 7 8 9 10 6 C 0.000000 7 C 1.472065 0.000000 8 O 2.388392 1.210903 0.000000 9 O 2.318895 1.353388 2.267041 0.000000 10 C 3.646468 2.352367 2.654328 1.438597 0.000000 11 H 4.339179 3.234332 3.714118 2.021563 1.090390 12 H 4.013974 2.640382 2.624640 2.091806 1.093292 13 H 3.996057 2.663492 2.672555 2.090616 1.093260 14 C 2.635778 3.757735 4.716521 3.987839 5.310987 15 O 3.442187 4.400636 5.186318 4.700764 5.886966 16 O 3.411659 4.518821 5.619867 4.454902 5.790005 17 C 4.764324 5.783088 6.863738 5.600560 6.829197 18 H 5.387499 6.386647 7.529717 6.069584 7.278736 19 H 5.010716 5.816175 6.860545 5.506119 6.591122 20 H 5.232890 6.373285 7.375754 6.376928 7.643318 21 H 3.884210 5.352823 6.184834 5.890598 7.324143 22 C 3.846489 5.194254 5.638192 6.154688 7.477861 23 C 4.624951 5.824885 6.053355 6.924601 8.167250 24 C 5.706506 6.801467 6.864812 7.979637 9.151331 25 C 6.096203 7.183694 7.254367 8.328137 9.485972 26 C 5.535577 6.688920 6.915735 7.708532 8.907632 27 C 4.441361 5.726271 6.148364 6.640002 7.925446 28 H 4.365449 5.649506 6.209772 6.391447 7.686878 29 H 6.200754 7.291086 7.509911 8.251633 9.406001 30 H 7.076084 8.087076 8.060446 9.262741 10.365265 31 H 6.467983 7.471190 7.423137 8.695516 9.810718 32 H 4.708226 5.847718 6.068878 6.925691 8.145902 33 H 3.681603 4.936276 5.802413 5.335429 6.701431 34 H 3.215611 3.960966 4.555266 4.501170 5.631022 35 H 2.571476 2.688359 2.754276 3.651767 4.509163 36 C 2.925000 3.418835 3.206366 4.719782 5.646573 37 C 3.253306 3.817555 3.566948 5.136082 6.060587 38 C 4.599435 4.976818 4.482243 6.310379 7.074913 39 C 5.482038 5.707643 5.048963 7.058320 7.703271 40 C 5.304952 5.466572 4.818387 6.782954 7.406990 41 C 4.179676 4.411999 3.946488 5.683055 6.414837 42 H 4.502973 4.643494 4.234016 5.789590 6.462087 43 H 6.254609 6.321974 5.606733 7.599085 8.124068 44 H 6.521884 6.693252 5.960569 8.036198 8.604700 45 H 5.163131 5.557681 5.091190 6.838714 7.584246 46 H 2.849197 3.598756 3.591568 4.810441 5.834959 11 12 13 14 15 11 H 0.000000 12 H 1.796565 0.000000 13 H 1.795379 1.779236 0.000000 14 C 5.658338 6.048036 5.491789 0.000000 15 O 6.270011 6.691094 5.851060 1.220786 0.000000 16 O 5.924673 6.533679 6.150826 1.357975 2.274314 17 C 6.838793 7.674823 7.098740 2.351986 2.650152 18 H 7.166504 8.093242 7.667926 3.235606 3.711972 19 H 6.533626 7.531207 6.743282 2.639808 2.641142 20 H 7.749623 8.467767 7.843191 2.666808 2.645243 21 H 7.752226 7.769018 7.717038 2.865382 3.531713 22 C 8.164770 7.781470 7.689309 3.675108 3.975633 23 C 8.942899 8.304296 8.389432 4.995494 5.310559 24 C 9.988832 9.282604 9.250351 5.971712 6.050958 25 C 10.310603 9.742404 9.455608 5.919035 5.717939 26 C 9.653195 9.308624 8.847206 4.864567 4.510640 27 C 8.595807 8.366451 7.977667 3.614163 3.470453 28 H 8.260867 8.255038 7.715982 2.921915 2.596321 29 H 10.125489 9.886817 9.249417 5.229666 4.634026 30 H 11.221205 10.606335 10.266798 6.898493 6.592041 31 H 10.686503 9.839915 9.924038 6.977772 7.101062 32 H 8.910559 8.165816 8.480986 5.451422 5.960873 33 H 7.065146 6.905665 7.371083 3.947846 5.018766 34 H 6.143572 5.503481 6.380627 4.875670 5.950260 35 H 5.323621 4.204857 5.042708 5.046156 5.881643 36 C 6.591241 5.543754 5.827471 4.870682 5.353422 37 C 7.022110 6.140318 6.019960 4.620012 4.782272 38 C 8.090171 7.089060 6.895007 5.842416 5.816170 39 C 8.755218 7.527106 7.573186 7.040901 7.126424 40 C 8.439973 7.074416 7.445644 7.215426 7.527341 41 C 7.394552 6.090395 6.610237 6.265874 6.758223 42 H 7.386663 5.999989 6.801436 6.755014 7.394355 43 H 9.155524 7.675516 8.186234 8.258477 8.604218 44 H 9.672253 8.412508 8.395447 7.983689 7.969783 45 H 8.579988 7.707795 7.281513 6.012332 5.762335 46 H 6.723942 6.105063 5.750140 3.713133 3.747668 16 17 18 19 20 16 O 0.000000 17 C 1.436097 0.000000 18 H 2.019494 1.090507 0.000000 19 H 2.091269 1.093360 1.794871 0.000000 20 H 2.091992 1.093916 1.795156 1.778468 0.000000 21 H 2.819043 3.655877 4.055324 4.576699 3.442300 22 C 4.332454 5.267050 5.923446 5.958362 4.956147 23 C 5.654882 6.649324 7.257409 7.352930 6.346013 24 C 6.750991 7.624230 8.310242 8.264636 7.191914 25 C 6.796448 7.473310 8.260214 8.014257 6.908673 26 C 5.753692 6.285642 7.128478 6.767559 5.667449 27 C 4.420364 5.055869 5.860268 5.620132 4.536504 28 H 3.696858 4.137984 5.006196 4.641699 3.559184 29 H 6.142007 6.469045 7.366044 6.837438 5.754720 30 H 7.810964 8.421473 9.232535 8.918630 7.802829 31 H 7.739877 8.659334 9.312605 9.316744 8.246975 32 H 5.977908 7.084532 7.582336 7.840676 6.895718 33 H 3.637677 4.811611 4.878519 5.697479 5.053683 34 H 4.943789 6.330285 6.515741 6.988598 6.747661 35 H 5.614560 7.043064 7.495614 7.449393 7.464362 36 C 5.785629 7.096464 7.766961 7.501321 7.233703 37 C 5.744279 6.898371 7.713481 7.213470 6.889818 38 C 7.025454 8.095418 8.961255 8.364437 7.991313 39 C 8.156271 9.305005 10.115323 9.619681 9.235720 40 C 8.194534 9.461707 10.166113 9.848720 9.500057 41 C 7.129403 8.463963 9.090837 8.891130 8.601401 42 H 7.470702 8.859198 9.383341 9.329432 9.079756 43 H 9.197966 10.489166 11.161089 10.894011 10.540841 44 H 9.135647 10.234062 11.076666 10.520872 10.110323 45 H 7.265346 8.192690 9.129644 8.387502 7.993083 46 H 4.919891 5.982142 6.858271 6.246669 5.941815 21 22 23 24 25 21 H 0.000000 22 C 2.156737 0.000000 23 C 3.318554 1.408406 0.000000 24 C 4.462817 2.435280 1.392768 0.000000 25 C 4.759040 2.814398 2.416441 1.395336 0.000000 26 C 4.042480 2.432627 2.787829 2.415134 1.397404 27 C 2.714288 1.408217 2.419215 2.790848 2.418920 28 H 2.589226 2.162561 3.406764 3.877453 3.401277 29 H 4.754762 3.413922 3.874600 3.401227 2.157689 30 H 5.815743 3.901156 3.402029 2.157401 1.086771 31 H 5.381373 3.415704 2.148830 1.086158 2.156359 32 H 3.613442 2.155592 1.084925 2.152072 3.399663 33 H 2.310876 3.478695 4.070698 5.451491 6.215952 34 H 4.121825 4.351502 4.515796 5.835205 6.810987 35 H 5.148212 4.627959 4.665379 5.722946 6.585217 36 C 4.774063 3.420389 3.219162 3.956615 4.707229 37 C 4.781751 3.115827 3.067986 3.462299 3.831771 38 C 5.938875 4.027288 3.667073 3.529145 3.735605 39 C 6.899956 4.957639 4.264139 4.022751 4.499424 40 C 6.890564 5.139155 4.346962 4.418410 5.232690 41 C 5.940423 4.481349 3.883356 4.393106 5.323491 42 H 6.305078 5.098667 4.484094 5.135134 6.194970 43 H 7.826005 6.093831 5.178179 5.169267 6.052035 44 H 7.837961 5.815694 5.049731 4.550883 4.881709 45 H 6.273817 4.342007 4.123248 3.741291 3.539487 46 H 4.213799 2.744387 3.164418 3.640974 3.725663 26 27 28 29 30 26 C 0.000000 27 C 1.391898 0.000000 28 H 2.149059 1.086672 0.000000 29 H 1.086775 2.148192 2.468306 0.000000 30 H 2.157583 3.402634 4.296282 2.486269 0.000000 31 H 3.401643 3.876911 4.963466 4.301771 2.488100 32 H 3.872355 3.401008 4.302191 4.959077 4.298443 33 H 5.854624 4.594748 4.692897 6.735467 7.288593 34 H 6.711076 5.615060 5.904775 7.670959 7.826659 35 H 6.563557 5.692579 6.051993 7.456437 7.491819 36 C 4.845597 4.297356 4.887120 5.728014 5.520724 37 C 3.863776 3.553344 4.144811 4.615012 4.569486 38 C 4.077364 4.234398 4.936104 4.700196 4.167040 39 C 5.149750 5.373721 6.175512 5.831408 4.781895 40 C 5.899979 5.877533 6.687939 6.726568 5.661735 41 C 5.771276 5.423451 6.139070 6.681127 5.985078 42 H 6.652772 6.191058 6.880090 7.609044 6.888817 43 H 6.844598 6.880241 7.727246 7.674475 6.382753 44 H 5.656223 6.096647 6.920508 6.226274 4.926784 45 H 3.775229 4.190981 4.821156 4.172590 3.790214 46 H 3.370767 2.891060 3.277834 4.012688 4.538788 31 32 33 34 35 31 H 0.000000 32 H 2.474491 0.000000 33 H 6.100941 3.718568 0.000000 34 H 6.263782 3.882971 2.250324 0.000000 35 H 6.096188 4.229263 4.034378 2.194827 0.000000 36 C 4.341214 3.108339 4.556556 3.517143 2.125033 37 C 4.004789 3.416474 5.213085 4.655883 3.391918 38 C 3.827281 4.081310 6.496456 5.891310 4.494157 39 C 3.946722 4.406709 7.140631 6.222394 4.713822 40 C 4.242201 4.144825 6.677260 5.427727 3.910186 41 C 4.433990 3.525142 5.453871 4.061267 2.552462 42 H 5.099285 3.891874 5.410897 3.696045 2.313991 43 H 4.798602 4.849798 7.448391 6.047735 4.568396 44 H 4.319558 5.242502 8.178271 7.287227 5.767174 45 H 4.116277 4.745518 7.154623 6.779537 5.447851 46 H 4.410805 3.724180 4.997350 4.813874 3.796052 36 37 38 39 40 36 C 0.000000 37 C 1.405565 0.000000 38 C 2.439863 1.396559 0.000000 39 C 2.835022 2.423848 1.391111 0.000000 40 C 2.448132 2.783583 2.400553 1.393992 0.000000 41 C 1.407537 2.399179 2.767519 2.414195 1.392930 42 H 2.155803 3.388178 3.855498 3.394466 2.145233 43 H 3.425187 3.870552 3.390398 2.156808 1.087051 44 H 3.921997 3.410232 2.157279 1.087009 2.158163 45 H 3.415228 2.147042 1.086372 2.151167 3.388709 46 H 2.159092 1.075262 2.130187 3.384003 3.858354 41 42 43 44 45 41 C 0.000000 42 H 1.088221 0.000000 43 H 2.149650 2.461406 0.000000 44 H 3.401515 4.292768 2.491490 0.000000 45 H 3.853796 4.941736 4.294082 2.487081 0.000000 46 H 3.385792 4.293862 4.945376 4.279140 2.438594 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 0.037941 1.432775 1.334873 2 6 0 -0.220810 0.548534 2.403113 3 6 0 -0.339657 -0.850175 2.406806 4 6 0 0.015643 -1.766105 1.422622 5 6 0 -1.710141 -0.445939 -0.050190 6 6 0 -1.578563 0.787942 0.117513 7 6 0 -2.084100 2.086423 -0.357204 8 8 0 -1.411071 2.968971 -0.841381 9 8 0 -3.430448 2.139613 -0.230025 10 6 0 -4.036053 3.345845 -0.727829 11 1 0 -5.101786 3.238238 -0.523907 12 1 0 -3.630557 4.221766 -0.214388 13 1 0 -3.858316 3.450408 -1.801465 14 6 0 -2.270585 -1.660635 -0.570164 15 8 0 -2.040797 -2.109916 -1.681767 16 8 0 -3.084091 -2.265960 0.333100 17 6 0 -3.735062 -3.452061 -0.148333 18 1 0 -4.365630 -3.788781 0.675201 19 1 0 -4.341762 -3.231213 -1.030703 20 1 0 -3.001086 -4.220341 -0.408479 21 1 0 -0.536730 -2.705733 1.457625 22 6 0 1.217755 -1.813112 0.576419 23 6 0 2.441631 -1.300448 1.048552 24 6 0 3.627375 -1.536913 0.357250 25 6 0 3.611619 -2.265372 -0.832734 26 6 0 2.404734 -2.779359 -1.314381 27 6 0 1.224291 -2.580888 -0.604069 28 1 0 0.293894 -3.000617 -0.976959 29 1 0 2.387720 -3.357779 -2.234284 30 1 0 4.535545 -2.446110 -1.375657 31 1 0 4.562813 -1.142488 0.743415 32 1 0 2.458381 -0.754552 1.985984 33 1 0 -1.040571 -1.221128 3.155341 34 1 0 -0.771021 1.012000 3.221998 35 1 0 -0.295466 2.434276 1.619424 36 6 0 1.218449 1.601757 0.382193 37 6 0 1.531030 0.952321 -0.824513 38 6 0 2.681805 1.282108 -1.543773 39 6 0 3.578557 2.228278 -1.058192 40 6 0 3.302864 2.864735 0.150994 41 6 0 2.133514 2.565371 0.846160 42 1 0 1.917301 3.093619 1.772676 43 1 0 3.983625 3.616762 0.541762 44 1 0 4.478159 2.474449 -1.616497 45 1 0 2.880448 0.778001 -2.485378 46 1 0 0.862870 0.217064 -1.235789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2504194 0.1960682 0.1349709 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.9889858952 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.15D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998150 -0.009829 0.001018 0.059984 Ang= -6.97 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.11361353 A.U. after 16 cycles NFock= 16 Conv=0.64D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.001672582 0.002899539 -0.004728899 2 6 0.003200615 0.000396673 0.001660829 3 6 0.002350317 0.002561664 -0.001085956 4 6 -0.002148226 -0.002315897 -0.004232390 5 6 -0.001562466 -0.001882471 -0.000619997 6 6 -0.002563142 0.006080293 -0.000521769 7 6 0.007596051 -0.002141939 0.000283324 8 8 -0.003287262 -0.000258388 -0.000358883 9 8 -0.001584399 0.000283622 -0.000055558 10 6 0.000026047 0.000052707 0.000128514 11 1 -0.000047746 0.000022871 -0.000053310 12 1 -0.000044017 -0.000065148 0.000037949 13 1 0.000068905 0.000046362 0.000047409 14 6 0.001484522 0.001932370 -0.002295541 15 8 -0.000170015 -0.000122264 0.001915300 16 8 0.000362336 -0.000705494 -0.000992121 17 6 0.000157841 -0.000043270 0.000381863 18 1 0.000101816 -0.000055175 0.000060632 19 1 -0.000069115 0.000006327 0.000019761 20 1 -0.000027438 -0.000080579 -0.000000185 21 1 0.000239321 0.000345131 -0.001249122 22 6 -0.000458474 -0.000378481 0.009635527 23 6 0.000407206 -0.000260665 0.001462331 24 6 -0.000376592 -0.000314419 -0.000959024 25 6 -0.000315452 0.000526469 0.000291342 26 6 0.000815338 -0.000510009 0.000281985 27 6 0.000921081 -0.000239977 -0.000963404 28 1 -0.000389432 0.000212782 -0.000314260 29 1 -0.000045100 -0.000129422 -0.000110600 30 1 -0.000097675 0.000053637 0.000002179 31 1 -0.000149194 0.000020041 0.000134093 32 1 -0.000243652 0.000030171 -0.000506529 33 1 0.000181622 0.002213053 0.001717667 34 1 -0.000696924 0.001107226 -0.000974091 35 1 0.002403039 0.001273188 -0.001524266 36 6 -0.003118906 0.001004355 0.007238321 37 6 -0.005537501 -0.006983320 -0.003454257 38 6 0.000658282 -0.001261872 0.001382289 39 6 -0.000698204 0.001186935 -0.000264046 40 6 -0.001608002 -0.000374791 -0.000964517 41 6 -0.001788074 0.000378802 -0.002252836 42 1 0.000203735 0.000798246 -0.000011123 43 1 -0.000142432 -0.000005079 0.000511325 44 1 0.000083435 -0.000119410 -0.000041001 45 1 0.000315225 -0.000639579 0.000258245 46 1 0.003920125 -0.004544815 0.001082796 ------------------------------------------------------------------- Cartesian Forces: Max 0.009635527 RMS 0.002022966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016111379 RMS 0.002251351 Search for a saddle point. Step number 24 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.04369 0.00136 0.00515 0.01113 0.01182 Eigenvalues --- 0.01206 0.01462 0.01547 0.01702 0.01713 Eigenvalues --- 0.01838 0.01924 0.01946 0.02071 0.02090 Eigenvalues --- 0.02115 0.02126 0.02129 0.02138 0.02149 Eigenvalues --- 0.02151 0.02151 0.02153 0.02156 0.02159 Eigenvalues --- 0.02165 0.02187 0.02268 0.02299 0.02381 Eigenvalues --- 0.02438 0.02837 0.03961 0.04770 0.05163 Eigenvalues --- 0.05435 0.05711 0.06303 0.06959 0.07617 Eigenvalues --- 0.07964 0.09529 0.09547 0.10163 0.10172 Eigenvalues --- 0.10637 0.10643 0.14702 0.15529 0.15818 Eigenvalues --- 0.15983 0.15990 0.15993 0.15998 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16006 0.16018 0.16024 0.16081 Eigenvalues --- 0.16091 0.18740 0.20254 0.21997 0.22002 Eigenvalues --- 0.22023 0.22026 0.22823 0.23438 0.23643 Eigenvalues --- 0.24690 0.24898 0.25001 0.25006 0.25012 Eigenvalues --- 0.25055 0.25134 0.25905 0.30108 0.31554 Eigenvalues --- 0.31952 0.32803 0.33367 0.34423 0.34443 Eigenvalues --- 0.34445 0.34452 0.34455 0.34530 0.34755 Eigenvalues --- 0.34760 0.34777 0.34778 0.34872 0.34961 Eigenvalues --- 0.35140 0.35149 0.35155 0.35175 0.35182 Eigenvalues --- 0.35182 0.35188 0.35255 0.35503 0.36955 Eigenvalues --- 0.37847 0.39799 0.40043 0.41573 0.41755 Eigenvalues --- 0.42035 0.42116 0.45068 0.45345 0.45687 Eigenvalues --- 0.45929 0.46387 0.46407 0.46461 0.46742 Eigenvalues --- 0.47890 0.54146 0.55218 0.60918 0.65958 Eigenvalues --- 0.96766 0.97842 Eigenvectors required to have negative eigenvalues: R9 R2 D25 D6 D39 1 0.62349 0.53419 -0.15195 0.14542 -0.14395 D5 D28 D50 D40 D17 1 0.14233 -0.14167 -0.12608 -0.11845 0.09999 RFO step: Lambda0=8.436742718D-05 Lambda=-5.61630427D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12381618 RMS(Int)= 0.00247359 Iteration 2 RMS(Cart)= 0.00473540 RMS(Int)= 0.00012307 Iteration 3 RMS(Cart)= 0.00000905 RMS(Int)= 0.00012301 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66577 0.00138 0.00000 0.00669 0.00678 2.67255 R2 4.01355 -0.00233 0.00000 -0.05157 -0.05155 3.96200 R3 2.06589 -0.00160 0.00000 -0.00298 -0.00298 2.06291 R4 2.88439 -0.01240 0.00000 -0.02805 -0.02805 2.85634 R5 2.65271 0.00182 0.00000 -0.00258 -0.00256 2.65015 R6 2.05980 -0.00040 0.00000 -0.00111 -0.00111 2.05869 R7 2.62786 -0.00306 0.00000 -0.00456 -0.00464 2.62322 R8 2.06075 -0.00058 0.00000 -0.00085 -0.00085 2.05990 R9 4.96043 0.00244 0.00000 0.03404 0.03400 4.99443 R10 2.06079 -0.00071 0.00000 -0.00147 -0.00147 2.05932 R11 2.77947 -0.00347 0.00000 -0.01025 -0.01025 2.76922 R12 2.36624 0.00054 0.00000 0.00118 0.00118 2.36741 R13 2.71224 0.00116 0.00000 -0.00019 -0.00019 2.71205 R14 2.78180 -0.00033 0.00000 0.00068 0.00068 2.78248 R15 2.28827 0.00123 0.00000 0.00114 0.00114 2.28941 R16 2.55753 -0.00048 0.00000 -0.00103 -0.00103 2.55650 R17 2.71856 -0.00016 0.00000 -0.00031 -0.00031 2.71824 R18 2.06054 -0.00003 0.00000 -0.00008 -0.00008 2.06046 R19 2.06602 0.00002 0.00000 -0.00002 -0.00002 2.06600 R20 2.06596 0.00002 0.00000 0.00003 0.00003 2.06599 R21 2.30695 -0.00088 0.00000 -0.00031 -0.00031 2.30664 R22 2.56620 0.00022 0.00000 0.00111 0.00111 2.56731 R23 2.71383 0.00034 0.00000 0.00014 0.00014 2.71397 R24 2.06076 0.00006 0.00000 0.00015 0.00015 2.06091 R25 2.06615 -0.00005 0.00000 -0.00014 -0.00014 2.06601 R26 2.06720 -0.00007 0.00000 0.00008 0.00008 2.06728 R27 2.66150 -0.00038 0.00000 0.00011 0.00015 2.66165 R28 2.66114 0.00071 0.00000 0.00215 0.00217 2.66332 R29 2.63195 -0.00027 0.00000 -0.00117 -0.00117 2.63078 R30 2.05021 0.00010 0.00000 0.00068 0.00068 2.05089 R31 2.63680 0.00028 0.00000 0.00122 0.00120 2.63800 R32 2.05254 0.00012 0.00000 0.00069 0.00069 2.05323 R33 2.64071 0.00096 0.00000 0.00179 0.00176 2.64247 R34 2.05370 0.00002 0.00000 0.00003 0.00003 2.05373 R35 2.63031 -0.00008 0.00000 -0.00037 -0.00038 2.62993 R36 2.05371 -0.00004 0.00000 -0.00018 -0.00018 2.05353 R37 2.05351 -0.00040 0.00000 -0.00155 -0.00155 2.05197 R38 2.65613 -0.00780 0.00000 -0.01377 -0.01376 2.64237 R39 2.65986 0.00186 0.00000 0.00174 0.00176 2.66162 R40 2.63911 -0.00132 0.00000 -0.00198 -0.00199 2.63713 R41 2.03195 0.00577 0.00000 0.01047 0.01047 2.04242 R42 2.62882 0.00294 0.00000 0.00520 0.00518 2.63400 R43 2.05294 -0.00003 0.00000 0.00002 0.00002 2.05296 R44 2.63426 0.00184 0.00000 0.00346 0.00345 2.63771 R45 2.05415 -0.00009 0.00000 -0.00026 -0.00026 2.05389 R46 2.63226 -0.00021 0.00000 -0.00020 -0.00019 2.63207 R47 2.05423 0.00003 0.00000 0.00003 0.00003 2.05426 R48 2.05644 -0.00050 0.00000 0.00032 0.00032 2.05676 A1 1.67511 0.00086 0.00000 0.01871 0.01857 1.69368 A2 1.89778 0.00045 0.00000 0.01790 0.01774 1.91552 A3 2.32390 0.00471 0.00000 -0.00629 -0.00620 2.31770 A4 1.76727 0.00256 0.00000 0.00703 0.00681 1.77407 A5 1.83850 -0.00677 0.00000 -0.03114 -0.03129 1.80721 A6 1.87225 -0.00241 0.00000 -0.00508 -0.00506 1.86720 A7 2.26802 0.00117 0.00000 0.00245 0.00252 2.27054 A8 1.97683 -0.00276 0.00000 -0.00837 -0.00838 1.96845 A9 1.95946 0.00126 0.00000 0.00696 0.00689 1.96636 A10 2.25595 0.00210 0.00000 0.00918 0.00907 2.26502 A11 1.97705 -0.00069 0.00000 0.00221 0.00224 1.97929 A12 2.01083 -0.00120 0.00000 -0.00810 -0.00811 2.00272 A13 1.46848 -0.00097 0.00000 0.00567 0.00538 1.47386 A14 1.99916 0.00217 0.00000 0.00477 0.00476 2.00392 A15 2.26146 -0.00086 0.00000 0.00067 0.00052 2.26198 A16 1.68941 -0.00053 0.00000 -0.00770 -0.00761 1.68180 A17 1.80350 0.00401 0.00000 0.01925 0.01941 1.82291 A18 1.98768 -0.00201 0.00000 -0.01061 -0.01063 1.97705 A19 1.92982 0.00196 0.00000 -0.00059 -0.00080 1.92901 A20 1.60516 -0.00113 0.00000 -0.00263 -0.00252 1.60263 A21 2.74798 -0.00085 0.00000 0.00321 0.00332 2.75129 A22 2.04421 -0.00052 0.00000 0.00399 0.00380 2.04801 A23 1.75017 0.00254 0.00000 0.00955 0.00962 1.75979 A24 2.48149 -0.00196 0.00000 -0.01195 -0.01192 2.46957 A25 2.19070 0.00101 0.00000 0.00046 0.00014 2.19085 A26 1.92410 0.00032 0.00000 0.00201 0.00169 1.92579 A27 2.16741 -0.00119 0.00000 -0.00055 -0.00086 2.16655 A28 2.00338 -0.00016 0.00000 -0.00020 -0.00020 2.00318 A29 1.83795 0.00010 0.00000 0.00019 0.00019 1.83814 A30 1.93171 0.00001 0.00000 -0.00020 -0.00020 1.93151 A31 1.93005 -0.00014 0.00000 -0.00052 -0.00052 1.92954 A32 1.93237 -0.00007 0.00000 -0.00000 -0.00000 1.93236 A33 1.93050 0.00002 0.00000 0.00006 0.00006 1.93056 A34 1.90104 0.00008 0.00000 0.00046 0.00046 1.90149 A35 2.17469 0.00155 0.00000 0.00592 0.00591 2.18061 A36 1.95002 -0.00046 0.00000 -0.00210 -0.00211 1.94792 A37 2.15841 -0.00109 0.00000 -0.00386 -0.00386 2.15455 A38 2.00063 0.00069 0.00000 0.00187 0.00187 2.00251 A39 1.83793 0.00018 0.00000 0.00072 0.00072 1.83865 A40 1.93397 -0.00010 0.00000 -0.00014 -0.00014 1.93383 A41 1.93440 0.00004 0.00000 0.00047 0.00047 1.93487 A42 1.92940 -0.00005 0.00000 -0.00009 -0.00009 1.92931 A43 1.92912 -0.00008 0.00000 -0.00090 -0.00090 1.92822 A44 1.89891 0.00001 0.00000 -0.00006 -0.00006 1.89885 A45 2.10102 -0.00076 0.00000 0.00309 0.00287 2.10389 A46 2.09845 0.00045 0.00000 0.00156 0.00134 2.09978 A47 2.06626 0.00035 0.00000 0.00151 0.00140 2.06766 A48 2.10787 -0.00002 0.00000 -0.00054 -0.00055 2.10732 A49 2.07856 0.00011 0.00000 0.00167 0.00157 2.08012 A50 2.09573 -0.00008 0.00000 -0.00019 -0.00029 2.09544 A51 2.09708 0.00005 0.00000 0.00015 0.00015 2.09723 A52 2.08874 -0.00015 0.00000 -0.00067 -0.00068 2.08806 A53 2.09730 0.00010 0.00000 0.00059 0.00058 2.09788 A54 2.08946 0.00006 0.00000 0.00088 0.00084 2.09030 A55 2.09818 -0.00014 0.00000 -0.00107 -0.00106 2.09712 A56 2.09542 0.00008 0.00000 0.00030 0.00030 2.09573 A57 2.09916 -0.00026 0.00000 -0.00059 -0.00062 2.09853 A58 2.09559 0.00025 0.00000 0.00077 0.00076 2.09635 A59 2.08814 0.00001 0.00000 0.00008 0.00007 2.08821 A60 2.10537 -0.00018 0.00000 -0.00058 -0.00055 2.10482 A61 2.08779 0.00001 0.00000 -0.00118 -0.00120 2.08659 A62 2.08970 0.00017 0.00000 0.00169 0.00167 2.09137 A63 2.28722 -0.01611 0.00000 -0.04186 -0.04201 2.24522 A64 1.95289 0.01132 0.00000 0.02801 0.02784 1.98074 A65 2.04287 0.00483 0.00000 0.01443 0.01431 2.05718 A66 2.11332 -0.00133 0.00000 -0.00649 -0.00663 2.10669 A67 2.10149 -0.00125 0.00000 -0.00389 -0.00403 2.09746 A68 2.06748 0.00258 0.00000 0.01160 0.01147 2.07895 A69 2.10833 0.00001 0.00000 0.00068 0.00062 2.10896 A70 2.08000 -0.00079 0.00000 -0.00355 -0.00353 2.07648 A71 2.09472 0.00078 0.00000 0.00297 0.00299 2.09771 A72 2.07811 0.00031 0.00000 0.00249 0.00244 2.08055 A73 2.10394 -0.00025 0.00000 -0.00162 -0.00160 2.10234 A74 2.10111 -0.00006 0.00000 -0.00089 -0.00087 2.10024 A75 2.09533 -0.00141 0.00000 -0.00324 -0.00329 2.09204 A76 2.09881 0.00099 0.00000 0.00317 0.00315 2.10197 A77 2.08864 0.00043 0.00000 0.00043 0.00041 2.08905 A78 2.12750 -0.00239 0.00000 -0.00695 -0.00693 2.12057 A79 2.07579 0.00178 0.00000 0.00498 0.00496 2.08075 A80 2.07988 0.00060 0.00000 0.00200 0.00198 2.08185 D1 0.96794 -0.00326 0.00000 -0.01502 -0.01527 0.95267 D2 -1.71841 -0.00250 0.00000 -0.01909 -0.01931 -1.73772 D3 2.78396 -0.00011 0.00000 0.00301 0.00302 2.78698 D4 0.09760 0.00065 0.00000 -0.00106 -0.00101 0.09659 D5 -1.08388 0.00306 0.00000 0.01468 0.01465 -1.06923 D6 2.51295 0.00382 0.00000 0.01060 0.01062 2.52357 D7 -0.85180 0.00135 0.00000 -0.01083 -0.01073 -0.86254 D8 2.39086 0.00105 0.00000 -0.02077 -0.02085 2.37001 D9 -2.78030 0.00019 0.00000 -0.03539 -0.03541 -2.81570 D10 0.46236 -0.00011 0.00000 -0.04534 -0.04552 0.41684 D11 1.55469 0.00404 0.00000 -0.02245 -0.02242 1.53226 D12 -1.48584 0.00374 0.00000 -0.03239 -0.03254 -1.51838 D13 1.48376 0.00047 0.00000 0.07125 0.07121 1.55498 D14 -1.63548 -0.00199 0.00000 0.03724 0.03744 -1.59804 D15 -0.50414 0.00353 0.00000 0.08253 0.08239 -0.42175 D16 2.65980 0.00106 0.00000 0.04853 0.04862 2.70842 D17 -2.37676 0.00438 0.00000 0.08944 0.08926 -2.28750 D18 0.78718 0.00192 0.00000 0.05544 0.05549 0.84267 D19 0.24239 0.00377 0.00000 0.01151 0.01144 0.25383 D20 -2.58298 0.00323 0.00000 0.00031 0.00025 -2.58274 D21 2.93230 0.00219 0.00000 0.01242 0.01234 2.94464 D22 0.10692 0.00165 0.00000 0.00121 0.00115 0.10808 D23 -1.05144 0.00072 0.00000 0.02323 0.02328 -1.02816 D24 -2.70622 0.00188 0.00000 0.02948 0.02953 -2.67669 D25 0.73696 0.00507 0.00000 0.05297 0.05303 0.78999 D26 1.76892 0.00137 0.00000 0.03622 0.03617 1.80509 D27 0.11414 0.00252 0.00000 0.04246 0.04242 0.15656 D28 -2.72587 0.00571 0.00000 0.06596 0.06592 -2.65995 D29 0.75057 -0.00329 0.00000 -0.03847 -0.03841 0.71215 D30 -2.37717 -0.00277 0.00000 -0.03814 -0.03811 -2.41528 D31 2.74194 -0.00115 0.00000 -0.03273 -0.03274 2.70920 D32 -0.38579 -0.00063 0.00000 -0.03240 -0.03243 -0.41823 D33 -1.50669 -0.00243 0.00000 -0.04160 -0.04167 -1.54836 D34 1.64876 -0.00192 0.00000 -0.04127 -0.04136 1.60740 D35 0.51981 -0.00130 0.00000 -0.08230 -0.08221 0.43760 D36 -2.82468 -0.00100 0.00000 -0.04675 -0.04663 -2.87132 D37 2.15034 0.00054 0.00000 -0.05837 -0.05844 2.09189 D38 -1.19416 0.00084 0.00000 -0.02282 -0.02286 -1.21702 D39 -2.32180 0.00128 0.00000 -0.06107 -0.06113 -2.38292 D40 0.61689 0.00159 0.00000 -0.02551 -0.02555 0.59134 D41 0.09529 0.00206 0.00000 0.03034 0.03029 0.12558 D42 3.07427 0.00302 0.00000 0.04924 0.04912 3.12338 D43 -3.08242 0.00078 0.00000 0.02920 0.02919 -3.05322 D44 -0.10344 0.00175 0.00000 0.04809 0.04802 -0.05542 D45 -1.79456 0.00068 0.00000 0.07664 0.07667 -1.71789 D46 1.33570 0.00052 0.00000 0.07209 0.07211 1.40781 D47 1.38086 0.00185 0.00000 0.07772 0.07771 1.45857 D48 -1.77206 0.00169 0.00000 0.07317 0.07314 -1.69892 D49 0.86615 -0.00162 0.00000 0.06589 0.06585 0.93199 D50 -2.32131 0.00137 0.00000 0.11103 0.11099 -2.21032 D51 -2.12847 -0.00239 0.00000 0.04880 0.04883 -2.07964 D52 0.96725 0.00060 0.00000 0.09393 0.09398 1.06123 D53 -3.09091 -0.00152 0.00000 -0.02735 -0.02734 -3.11825 D54 0.00555 0.00149 0.00000 0.01709 0.01708 0.02263 D55 -3.11336 -0.00002 0.00000 0.00063 0.00063 -3.11273 D56 -1.02436 -0.00004 0.00000 0.00062 0.00062 -1.02374 D57 1.08393 -0.00003 0.00000 0.00072 0.00072 1.08465 D58 3.08683 0.00027 0.00000 0.01367 0.01366 3.10049 D59 -0.06597 0.00013 0.00000 0.00924 0.00925 -0.05671 D60 -3.10976 0.00001 0.00000 0.00475 0.00475 -3.10501 D61 -1.02312 0.00000 0.00000 0.00499 0.00499 -1.01813 D62 1.08689 -0.00002 0.00000 0.00514 0.00514 1.09204 D63 2.95279 0.00036 0.00000 0.03674 0.03676 2.98955 D64 -0.14013 -0.00008 0.00000 0.01431 0.01431 -0.12581 D65 0.01042 0.00005 0.00000 0.00183 0.00184 0.01226 D66 -3.08250 -0.00039 0.00000 -0.02060 -0.02061 -3.10311 D67 -2.98862 0.00003 0.00000 -0.02212 -0.02211 -3.01072 D68 0.18056 0.00007 0.00000 -0.01927 -0.01926 0.16131 D69 -0.04594 0.00019 0.00000 0.01291 0.01291 -0.03303 D70 3.12323 0.00024 0.00000 0.01577 0.01576 3.13900 D71 0.02334 -0.00029 0.00000 -0.01509 -0.01508 0.00826 D72 -3.12960 -0.00012 0.00000 -0.00795 -0.00794 -3.13754 D73 3.11578 0.00017 0.00000 0.00762 0.00761 3.12339 D74 -0.03716 0.00034 0.00000 0.01476 0.01475 -0.02241 D75 -0.02199 0.00027 0.00000 0.01358 0.01359 -0.00841 D76 3.13608 0.00010 0.00000 0.00582 0.00583 -3.14127 D77 3.13100 0.00010 0.00000 0.00642 0.00642 3.13742 D78 0.00589 -0.00006 0.00000 -0.00134 -0.00134 0.00455 D79 -0.01344 -0.00003 0.00000 0.00110 0.00111 -0.01234 D80 -3.12867 -0.00023 0.00000 -0.01051 -0.01050 -3.13917 D81 3.11169 0.00014 0.00000 0.00884 0.00884 3.12054 D82 -0.00353 -0.00007 0.00000 -0.00277 -0.00276 -0.00629 D83 0.04790 -0.00022 0.00000 -0.01453 -0.01452 0.03338 D84 -3.12131 -0.00027 0.00000 -0.01743 -0.01743 -3.13873 D85 -3.11995 -0.00001 0.00000 -0.00297 -0.00296 -3.12291 D86 -0.00597 -0.00007 0.00000 -0.00587 -0.00586 -0.01183 D87 3.13417 -0.00132 0.00000 -0.00403 -0.00355 3.13062 D88 0.03882 -0.00141 0.00000 -0.03577 -0.03527 0.00355 D89 -0.03070 0.00130 0.00000 0.03149 0.03158 0.00088 D90 -3.12606 0.00121 0.00000 -0.00025 -0.00014 -3.12619 D91 3.11744 0.00076 0.00000 0.01050 0.01135 3.12879 D92 -0.02875 0.00112 0.00000 0.01860 0.01930 -0.00945 D93 -0.00522 -0.00101 0.00000 -0.01746 -0.01767 -0.02289 D94 3.13176 -0.00065 0.00000 -0.00936 -0.00971 3.12205 D95 0.04359 -0.00080 0.00000 -0.02541 -0.02526 0.01833 D96 -3.11509 -0.00037 0.00000 -0.01807 -0.01808 -3.13318 D97 3.13982 -0.00081 0.00000 0.00534 0.00573 -3.13763 D98 -0.01886 -0.00038 0.00000 0.01268 0.01291 -0.00595 D99 -0.01915 -0.00014 0.00000 0.00350 0.00350 -0.01565 D100 3.13061 0.00020 0.00000 0.00628 0.00623 3.13684 D101 3.13968 -0.00055 0.00000 -0.00384 -0.00370 3.13597 D102 0.00626 -0.00021 0.00000 -0.00106 -0.00098 0.00528 D103 -0.01648 0.00043 0.00000 0.01043 0.01036 -0.00612 D104 -3.12733 0.00008 0.00000 -0.00317 -0.00315 -3.13048 D105 3.11696 0.00010 0.00000 0.00766 0.00763 3.12459 D106 0.00611 -0.00025 0.00000 -0.00594 -0.00588 0.00023 D107 0.02895 0.00013 0.00000 -0.00328 -0.00320 0.02575 D108 -3.10803 -0.00023 0.00000 -0.01140 -0.01117 -3.11920 D109 3.13998 0.00049 0.00000 0.01029 0.01025 -3.13295 D110 0.00300 0.00013 0.00000 0.00217 0.00229 0.00529 Item Value Threshold Converged? Maximum Force 0.016111 0.000450 NO RMS Force 0.002251 0.000300 NO Maximum Displacement 0.435335 0.001800 NO RMS Displacement 0.124245 0.001200 NO Predicted change in Energy=-3.180322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.268107 -0.187868 -0.244540 2 6 0 0.203547 -0.606296 1.104854 3 6 0 1.205247 -0.651694 2.085292 4 6 0 2.460581 -0.059357 2.100514 5 6 0 2.864830 -1.458886 -0.104714 6 6 0 1.842094 -1.443967 -0.828074 7 6 0 1.336849 -1.938850 -2.119527 8 8 0 0.955459 -1.247036 -3.038046 9 8 0 1.356242 -3.291315 -2.144969 10 6 0 0.908418 -3.877427 -3.379882 11 1 0 0.957945 -4.955123 -3.221853 12 1 0 -0.115012 -3.566319 -3.605859 13 1 0 1.560546 -3.579052 -4.205083 14 6 0 4.197368 -1.802338 0.302778 15 8 0 5.211196 -1.235990 -0.073148 16 8 0 4.200087 -2.835263 1.185243 17 6 0 5.505316 -3.269887 1.597628 18 1 0 5.330834 -4.115485 2.263887 19 1 0 6.102437 -3.577897 0.735160 20 1 0 6.033757 -2.470051 2.124653 21 1 0 3.202644 -0.575769 2.708963 22 6 0 2.853326 1.306613 1.743721 23 6 0 1.923074 2.361531 1.818573 24 6 0 2.330888 3.682733 1.656720 25 6 0 3.672468 3.977150 1.407287 26 6 0 4.607988 2.940698 1.330461 27 6 0 4.208301 1.620637 1.516235 28 1 0 4.940830 0.821223 1.457773 29 1 0 5.654141 3.163647 1.138795 30 1 0 3.990770 5.008609 1.281246 31 1 0 1.598684 4.482849 1.721706 32 1 0 0.882666 2.135658 2.029223 33 1 0 1.075891 -1.465277 2.799129 34 1 0 -0.593663 -1.326451 1.285565 35 1 0 -0.569629 -0.610633 -0.802354 36 6 0 0.609705 1.133171 -0.894789 37 6 0 1.861155 1.611635 -1.294966 38 6 0 1.985818 2.864374 -1.897083 39 6 0 0.870315 3.676615 -2.093931 40 6 0 -0.386251 3.215730 -1.697784 41 6 0 -0.512077 1.954398 -1.120563 42 1 0 -1.499123 1.595967 -0.834448 43 1 0 -1.271017 3.828388 -1.851259 44 1 0 0.975130 4.653091 -2.559542 45 1 0 2.970656 3.204999 -2.204152 46 1 0 2.745129 1.006281 -1.152601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414254 0.000000 3 C 2.553719 1.402398 0.000000 4 C 3.212901 2.526793 1.388149 0.000000 5 C 2.894478 3.045060 2.863896 2.642939 0.000000 6 C 2.096600 2.668846 3.085608 3.297924 1.252781 7 C 2.779158 3.668338 4.399385 4.754367 2.573822 8 O 3.065610 4.259054 5.163857 5.484594 3.506425 9 O 3.798296 4.370284 4.988538 5.448784 3.129900 10 C 4.883975 5.595534 6.353077 6.857230 4.517036 11 H 5.662772 6.180761 6.837137 7.386070 5.057316 12 H 4.781127 5.572614 6.528960 7.176012 5.057543 13 H 5.371818 6.234915 6.947264 7.277285 4.796800 14 C 4.283125 4.245521 3.667987 3.047338 1.435154 15 O 5.055894 5.182736 4.587799 3.697994 2.357142 16 O 4.951105 4.576799 3.814071 3.401361 2.311129 17 C 6.349864 5.953679 5.057998 4.453179 3.626273 18 H 6.881103 6.320351 5.389826 4.971641 4.330008 19 H 6.818468 6.615436 5.862422 5.244753 3.959507 20 H 6.638083 6.205233 5.159698 4.310408 4.004327 21 H 4.181525 3.401276 2.093879 1.089748 2.968298 22 C 3.587480 3.329970 2.582209 1.465409 3.326383 23 C 3.673525 3.503450 3.109009 2.495817 4.379671 24 C 4.780314 4.819326 4.498666 3.770545 5.461134 25 C 5.627218 5.756114 5.288957 4.271138 5.699904 26 C 5.577017 5.659608 5.005367 3.768908 4.945166 27 C 4.679332 4.600708 3.808628 2.493650 3.730396 28 H 5.074493 4.960264 4.064216 2.709276 3.456883 29 H 6.492737 6.627412 5.936779 4.638048 5.540251 30 H 6.571881 6.775052 6.359611 5.356954 6.709480 31 H 5.239481 5.312844 5.162414 4.638749 6.343749 32 H 3.308543 2.972200 2.806516 2.704254 4.626381 33 H 3.398265 2.090311 1.090052 2.093332 3.410666 34 H 2.092902 1.089414 2.081090 3.405594 3.729823 35 H 1.091645 2.057976 3.389745 4.232342 3.605793 36 C 1.511509 2.681284 3.524386 3.717487 3.525418 37 C 2.622863 3.664153 4.120560 3.831554 3.442697 38 C 3.872675 4.922770 5.369481 4.975378 4.761914 39 C 4.326331 5.387034 6.025972 5.837791 5.857341 40 C 3.758269 4.776036 5.639281 5.766950 5.912650 41 C 2.442419 3.467240 4.474194 4.823612 4.907744 42 H 2.579373 3.392630 4.570610 5.199361 5.376683 43 H 4.591380 5.529861 6.457511 6.682507 6.936203 44 H 5.412394 6.456337 7.054656 6.791896 6.852256 45 H 4.759769 5.756073 6.032419 5.426449 5.115727 46 H 2.895894 3.762465 3.950198 3.435012 2.681314 6 7 8 9 10 6 C 0.000000 7 C 1.472423 0.000000 8 O 2.389325 1.211504 0.000000 9 O 2.320121 1.352844 2.266559 0.000000 10 C 3.647630 2.351623 2.652927 1.438431 0.000000 11 H 4.340520 3.233666 3.712641 2.021528 1.090347 12 H 4.006336 2.639268 2.616752 2.091510 1.093280 13 H 4.005252 2.662677 2.677014 2.090120 1.093277 14 C 2.637153 3.750835 4.688223 4.034912 5.355854 15 O 3.458904 4.437594 5.186717 4.835026 6.035361 16 O 3.398424 4.463540 5.557540 4.402926 5.723772 17 C 4.757858 5.741516 6.803131 5.587692 6.802660 18 H 5.372946 6.316959 7.448651 5.992884 7.174021 19 H 5.014766 5.791937 6.794216 5.559104 6.633334 20 H 5.228909 6.352651 7.344272 6.386180 7.651779 21 H 3.887866 5.352896 6.207137 5.860380 7.296469 22 C 3.899027 5.268530 5.743545 6.205168 7.543755 23 C 4.636066 5.860509 6.127379 6.927166 8.184012 24 C 5.718056 6.844731 6.945160 8.002507 9.194933 25 C 6.142932 7.272729 7.378024 8.415106 9.604756 26 C 5.615579 6.812691 7.068376 7.841585 9.075295 27 C 4.526204 5.842427 6.288561 6.757658 8.067831 28 H 4.467477 5.779599 6.353996 6.537737 7.857517 29 H 6.295267 7.435802 7.679696 8.421495 9.618579 30 H 7.120518 8.177759 8.185505 9.357801 10.497078 31 H 6.456607 7.487446 7.476667 8.686057 9.818191 32 H 4.679569 5.832669 6.093040 6.862958 8.088033 33 H 3.707307 4.948286 5.842494 5.277984 6.635261 34 H 3.227103 3.961888 4.593441 4.408104 5.525407 35 H 2.551767 2.670910 2.780147 3.563376 4.415904 36 C 2.857424 3.386154 3.221565 4.657934 5.600983 37 C 3.091125 3.682491 3.468517 5.001637 5.948478 38 C 4.441310 4.851969 4.389433 6.192764 6.986513 39 C 5.363498 5.634870 5.014074 6.985040 7.662811 40 C 5.237813 5.451296 4.848996 6.751140 7.403951 41 C 4.144460 4.424233 4.009936 5.661937 6.413463 42 H 4.517186 4.710530 4.354708 5.810000 6.498733 43 H 6.207744 6.335138 5.667944 7.594665 8.152681 44 H 6.397165 6.616506 5.919532 7.964340 8.570131 45 H 4.977964 5.397747 4.957520 6.694172 7.469667 46 H 2.631445 3.404702 3.440241 4.624190 5.673173 11 12 13 14 15 11 H 0.000000 12 H 1.796518 0.000000 13 H 1.795395 1.779530 0.000000 14 C 5.732097 6.081586 5.516371 0.000000 15 O 6.468110 6.802865 5.990832 1.220622 0.000000 16 O 5.867520 6.489159 6.047811 1.358560 2.272348 17 C 6.837104 7.665000 7.023407 2.353946 2.648534 18 H 7.065444 8.025755 7.506691 3.237490 3.710463 19 H 6.634794 7.582957 6.710795 2.639858 2.632907 20 H 7.779754 8.476316 7.829755 2.671590 2.651385 21 H 7.706620 7.734805 7.714936 2.878138 3.494327 22 C 8.213326 7.821412 7.805720 3.680807 3.914766 23 C 8.937046 8.289611 8.467962 4.980748 5.228050 24 C 10.014889 9.285791 9.364170 5.950034 5.956715 25 C 10.420320 9.817359 9.646507 5.907448 5.633489 26 C 9.817860 9.434789 9.079444 4.870435 4.447325 27 C 8.732406 8.475340 8.171956 3.631716 3.419395 28 H 8.433769 8.393595 7.928221 2.961389 2.578555 29 H 10.343304 10.054218 9.527777 5.242339 4.584955 30 H 11.346889 10.689744 10.476341 6.883973 6.505293 31 H 10.673549 9.803509 10.006125 6.947668 6.998347 32 H 8.823755 8.078493 8.484339 5.429151 5.875725 33 H 6.960255 6.845180 7.332252 4.011109 5.040168 34 H 5.990957 5.401124 6.313640 4.913890 5.962439 35 H 5.202120 4.099072 4.992767 5.036441 5.860098 36 C 6.527161 5.473602 5.836711 4.787767 5.240396 37 C 6.902970 6.004720 5.958388 4.434624 4.563396 38 C 7.997254 6.977622 6.857511 5.613247 5.526553 39 C 8.705561 7.464375 7.588023 6.843422 6.860066 40 C 8.419768 7.050567 7.499708 7.084689 7.334076 41 C 7.370066 6.067345 6.665516 6.190141 6.635624 42 H 7.392812 6.020438 6.892284 6.729916 7.323110 43 H 9.164981 7.687435 8.272146 8.139299 8.415978 44 H 9.631030 8.357146 8.415385 7.761976 7.668617 45 H 8.466068 7.572111 7.212176 5.732621 5.411430 46 H 6.558519 5.925162 5.634373 3.480728 3.503496 16 17 18 19 20 16 O 0.000000 17 C 1.436168 0.000000 18 H 2.020156 1.090588 0.000000 19 H 2.091175 1.093286 1.794820 0.000000 20 H 2.092419 1.093958 1.794698 1.778407 0.000000 21 H 2.902056 3.714247 4.154139 4.617085 3.456143 22 C 4.390991 5.291384 5.983959 5.952508 4.952115 23 C 5.708990 6.677884 7.332316 7.342865 6.351030 24 C 6.797093 7.643258 8.377382 8.233505 7.196314 25 C 6.836421 7.477640 8.305099 7.964624 6.903383 26 C 5.792167 6.280759 7.154264 6.714152 5.651527 27 C 4.468185 5.060247 5.892551 5.587718 4.520641 28 H 3.740704 4.132237 5.017271 4.606925 3.531529 29 H 6.172792 6.451591 7.372660 6.768479 5.731891 30 H 7.847252 8.421843 9.274181 8.859200 7.798428 31 H 7.785233 8.682285 9.389049 9.286156 8.256818 32 H 6.035532 7.125663 7.675809 7.846357 6.910528 33 H 3.773869 4.931534 5.041292 5.830034 5.103423 34 H 5.026591 6.408733 6.620838 7.085881 6.777506 35 H 5.625808 7.052411 7.516734 7.462243 7.458520 36 C 5.741590 7.040318 7.733996 7.417615 7.177784 37 C 5.603298 6.743609 7.583140 7.002937 6.764951 38 C 6.847597 7.888537 8.787561 8.085673 7.811290 39 C 8.015293 9.130429 9.980162 9.381194 9.068577 40 C 8.121629 9.361278 10.105771 9.704414 9.389123 41 C 7.103667 8.419663 9.079515 8.820532 8.541377 42 H 7.496396 8.868691 9.427018 9.328250 9.057210 43 H 9.140983 10.401875 11.118632 10.766171 10.432542 44 H 8.972136 10.028869 10.914465 10.241753 9.913150 45 H 7.034506 7.924782 8.895128 8.028405 7.767067 46 H 4.726508 5.785153 6.677630 5.987474 5.800030 21 22 23 24 25 21 H 0.000000 22 C 2.144080 0.000000 23 C 3.325331 1.408483 0.000000 24 C 4.472361 2.434431 1.392151 0.000000 25 C 4.758589 2.813529 2.416559 1.395970 0.000000 26 C 4.029987 2.433075 2.789705 2.417074 1.398332 27 C 2.694095 1.409368 2.421279 2.792248 2.419119 28 H 2.557021 2.162185 3.407283 3.878094 3.401641 29 H 4.739040 3.414539 3.876384 3.403191 2.158913 30 H 5.817628 3.900312 3.401633 2.157344 1.086789 31 H 5.397868 3.415126 2.148163 1.086523 2.157584 32 H 3.632655 2.156926 1.085284 2.151638 3.400131 33 H 2.307040 3.457823 4.040256 5.420528 6.188655 34 H 4.123291 4.361727 4.496584 5.812287 6.807559 35 H 5.153699 4.677067 4.681516 5.735245 6.627643 36 C 4.757189 3.467803 3.255171 3.996615 4.771613 37 C 4.755605 3.211084 3.203171 3.636281 4.022273 38 C 5.876301 4.053966 3.750052 3.663100 3.873231 39 C 6.825711 4.927151 4.259746 4.025009 4.494542 40 C 6.831914 5.097406 4.292716 4.342077 5.166665 41 C 5.904758 4.466507 3.838520 4.333923 5.290743 42 H 6.275254 5.067001 4.397277 5.022897 6.118885 43 H 7.759244 6.024403 5.081492 5.029995 5.922693 44 H 7.749835 5.765814 5.031674 4.533932 4.844405 45 H 6.203767 4.382161 4.241602 3.942571 3.759155 46 H 4.198080 2.913861 3.367544 3.902214 4.029770 26 27 28 29 30 26 C 0.000000 27 C 1.391697 0.000000 28 H 2.149224 1.085855 0.000000 29 H 1.086682 2.147975 2.469313 0.000000 30 H 2.158619 3.403071 4.297438 2.488168 0.000000 31 H 3.404000 3.878733 4.964585 4.304278 2.488474 32 H 3.874840 3.404152 4.303834 4.961512 4.298096 33 H 5.834836 4.580467 4.686691 6.718930 7.260282 34 H 6.728131 5.638918 5.939089 7.695296 7.819848 35 H 6.630881 5.760472 6.125647 7.533165 7.530904 36 C 4.919875 4.358963 4.938675 5.805570 5.584420 37 C 4.025465 3.662243 4.205559 4.766411 4.765665 38 C 4.159164 4.258762 4.915447 4.771029 4.326587 39 C 5.122328 5.329399 6.110398 5.796434 4.785736 40 C 5.847080 5.829593 6.638449 6.673472 5.589933 41 C 5.761543 5.417201 6.137271 6.677516 5.947480 42 H 6.617548 6.172601 6.879499 7.584227 6.801560 43 H 6.743444 6.799787 7.653743 7.572326 6.236338 44 H 5.591250 6.021721 6.822669 6.147299 4.896134 45 H 3.904383 4.228859 4.793086 4.286968 4.054830 46 H 3.657569 3.104995 3.416051 4.285683 4.847047 31 32 33 34 35 31 H 0.000000 32 H 2.473167 0.000000 33 H 6.067484 3.687387 0.000000 34 H 6.224513 3.836505 2.257777 0.000000 35 H 6.084079 4.203464 4.050782 2.207347 0.000000 36 C 4.363997 3.103117 4.540297 3.500254 2.107184 37 C 4.172897 3.504608 5.181278 4.617101 3.330143 38 C 3.983085 4.142928 6.451996 5.860544 4.450215 39 C 3.967319 4.401716 7.100940 6.212479 4.703415 40 C 4.151924 4.082559 6.653714 5.438271 3.934015 41 C 4.350502 3.449538 5.438732 4.069407 2.585335 42 H 4.946152 3.763615 5.404146 3.722209 2.394592 43 H 4.629210 4.749930 7.426774 6.072136 4.614873 44 H 4.329767 5.234767 8.133876 7.280170 5.760277 45 H 4.350582 4.839903 7.101720 6.739179 5.390520 46 H 4.654299 3.855939 4.950871 4.746980 3.704687 36 37 38 39 40 36 C 0.000000 37 C 1.398284 0.000000 38 C 2.428033 1.395507 0.000000 39 C 2.823998 2.425748 1.393855 0.000000 40 C 2.444131 2.790379 2.406217 1.395818 0.000000 41 C 1.408467 2.404191 2.769570 2.413397 1.392830 42 H 2.159855 3.391724 3.857831 3.395532 2.146501 43 H 3.422885 3.877365 3.396821 2.160377 1.087067 44 H 3.910853 3.410960 2.158669 1.086869 2.159165 45 H 3.403086 2.143926 1.086381 2.155458 3.394900 46 H 2.154670 1.080801 2.140868 3.395838 3.870973 41 42 43 44 45 41 C 0.000000 42 H 1.088391 0.000000 43 H 2.149825 2.463664 0.000000 44 H 3.400793 4.294635 2.495391 0.000000 45 H 3.855852 4.944087 4.301736 2.491063 0.000000 46 H 3.392542 4.296816 4.958007 4.290875 2.447649 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.117427 1.461269 1.317706 2 6 0 -0.268034 0.563858 2.400335 3 6 0 -0.241965 -0.838136 2.421658 4 6 0 0.199083 -1.732993 1.456430 5 6 0 -1.621955 -0.582135 -0.074737 6 6 0 -1.627675 0.657570 0.105703 7 6 0 -2.294348 1.886237 -0.356850 8 8 0 -1.747058 2.825514 -0.891616 9 8 0 -3.621569 1.825578 -0.101914 10 6 0 -4.373205 2.969453 -0.544266 11 1 0 -5.401464 2.774186 -0.238633 12 1 0 -3.997297 3.882895 -0.075673 13 1 0 -4.307968 3.074951 -1.630484 14 6 0 -2.030203 -1.846152 -0.618118 15 8 0 -1.660248 -2.298702 -1.689682 16 8 0 -2.874954 -2.501626 0.219998 17 6 0 -3.368250 -3.753458 -0.282150 18 1 0 -4.050521 -4.123134 0.484158 19 1 0 -3.895777 -3.611137 -1.229111 20 1 0 -2.548465 -4.460808 -0.438200 21 1 0 -0.274811 -2.713686 1.491303 22 6 0 1.422502 -1.709374 0.650134 23 6 0 2.570037 -1.034578 1.110173 24 6 0 3.784285 -1.157594 0.440432 25 6 0 3.875705 -1.947908 -0.706642 26 6 0 2.745243 -2.624308 -1.175546 27 6 0 1.535647 -2.523535 -0.494706 28 1 0 0.662647 -3.053754 -0.863242 29 1 0 2.810582 -3.242848 -2.066623 30 1 0 4.823733 -2.044107 -1.229232 31 1 0 4.659146 -0.632048 0.813194 32 1 0 2.504729 -0.433359 2.011346 33 1 0 -0.889178 -1.271694 3.184126 34 1 0 -0.848572 0.985430 3.220137 35 1 0 -0.540316 2.432371 1.581931 36 6 0 1.013320 1.721001 0.348888 37 6 0 1.266465 1.108189 -0.882200 38 6 0 2.363676 1.489393 -1.655667 39 6 0 3.244493 2.473514 -1.210136 40 6 0 3.008331 3.093638 0.017863 41 6 0 1.898236 2.729929 0.776401 42 1 0 1.711585 3.234385 1.722594 43 1 0 3.676624 3.870884 0.379785 44 1 0 4.099579 2.762546 -1.815590 45 1 0 2.529297 1.000057 -2.611356 46 1 0 0.603326 0.339476 -1.252955 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2505757 0.1971591 0.1357338 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2303.7949548543 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.28D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998794 0.004107 -0.001421 -0.048900 Ang= 5.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.11723913 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.002746094 -0.002326849 -0.003619543 2 6 0.001215144 -0.000185317 0.000353699 3 6 -0.001126273 -0.000082603 -0.001384948 4 6 0.002174353 -0.000644701 -0.003414037 5 6 0.000075767 -0.002868976 0.001336965 6 6 -0.003788265 0.005163765 0.000380703 7 6 0.001789293 -0.001957615 0.000761693 8 8 -0.000956105 -0.000392400 -0.000224401 9 8 0.000062152 0.000383846 -0.000373501 10 6 0.000131282 -0.000042020 -0.000030977 11 1 0.000003359 -0.000003535 -0.000054643 12 1 -0.000016059 -0.000000387 0.000036254 13 1 -0.000035004 -0.000026084 -0.000035653 14 6 0.000658352 0.001368423 -0.001017294 15 8 0.000122576 0.000669263 0.000584400 16 8 -0.000084193 -0.000642688 -0.000416807 17 6 -0.000097240 0.000107731 0.000111886 18 1 -0.000018562 -0.000004907 0.000016276 19 1 -0.000005672 -0.000006059 0.000008981 20 1 0.000004663 -0.000008403 -0.000028519 21 1 -0.000065987 -0.000708923 -0.000283082 22 6 -0.000882149 0.001040615 0.003922767 23 6 -0.000219607 -0.000098238 -0.000729015 24 6 -0.000169887 -0.000024280 -0.000441800 25 6 0.000065037 -0.000032770 -0.000264436 26 6 -0.000092709 -0.000096340 0.000071839 27 6 -0.000028713 0.000134507 -0.000315272 28 1 -0.000034209 -0.000071790 -0.000074672 29 1 -0.000018087 -0.000026832 0.000004592 30 1 -0.000022228 0.000005688 0.000023384 31 1 0.000115600 -0.000062194 0.000159201 32 1 0.000241847 0.000057630 0.000054638 33 1 -0.000405662 0.000934162 0.001048431 34 1 -0.000546560 0.000677835 0.000097954 35 1 0.000410207 -0.000930622 0.000087247 36 6 -0.002543386 0.002777476 0.005604399 37 6 0.000054271 -0.001575942 -0.000566971 38 6 0.000127750 0.000530363 0.000189467 39 6 0.000249626 -0.000130187 -0.000212007 40 6 0.000117041 -0.000354215 -0.000383597 41 6 -0.000502484 0.000253210 -0.001001454 42 1 0.000512170 0.000238415 0.000095139 43 1 0.000047129 0.000041920 0.000088289 44 1 0.000115432 -0.000029069 -0.000009476 45 1 0.000027691 0.000089835 -0.000104554 46 1 0.000592204 -0.001140736 -0.000051541 ------------------------------------------------------------------- Cartesian Forces: Max 0.005604399 RMS 0.001167562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005781834 RMS 0.000744654 Search for a saddle point. Step number 25 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.04584 0.00283 0.00641 0.01110 0.01182 Eigenvalues --- 0.01206 0.01462 0.01548 0.01675 0.01714 Eigenvalues --- 0.01816 0.01924 0.01940 0.02085 0.02095 Eigenvalues --- 0.02118 0.02129 0.02130 0.02137 0.02150 Eigenvalues --- 0.02151 0.02151 0.02154 0.02158 0.02159 Eigenvalues --- 0.02168 0.02183 0.02267 0.02298 0.02382 Eigenvalues --- 0.02416 0.02876 0.03993 0.04780 0.05186 Eigenvalues --- 0.05439 0.05751 0.06280 0.06966 0.07626 Eigenvalues --- 0.07950 0.09462 0.09577 0.10163 0.10172 Eigenvalues --- 0.10637 0.10643 0.14739 0.15531 0.15843 Eigenvalues --- 0.15996 0.15996 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16006 0.16007 0.16020 0.16024 0.16083 Eigenvalues --- 0.16108 0.18735 0.20218 0.22000 0.22005 Eigenvalues --- 0.22024 0.22026 0.22861 0.23472 0.23622 Eigenvalues --- 0.24733 0.24916 0.25002 0.25008 0.25013 Eigenvalues --- 0.25062 0.25144 0.25969 0.30125 0.31582 Eigenvalues --- 0.31705 0.32552 0.33357 0.34423 0.34443 Eigenvalues --- 0.34444 0.34452 0.34455 0.34516 0.34755 Eigenvalues --- 0.34760 0.34777 0.34778 0.34872 0.34961 Eigenvalues --- 0.35141 0.35149 0.35155 0.35175 0.35182 Eigenvalues --- 0.35182 0.35188 0.35255 0.35504 0.36764 Eigenvalues --- 0.37736 0.39799 0.40043 0.41577 0.41756 Eigenvalues --- 0.42014 0.42094 0.45042 0.45343 0.45689 Eigenvalues --- 0.45931 0.46390 0.46407 0.46463 0.46744 Eigenvalues --- 0.47917 0.54145 0.55218 0.60931 0.65946 Eigenvalues --- 0.96766 0.97842 Eigenvectors required to have negative eigenvalues: R9 R2 D25 D28 D50 1 -0.60412 -0.54067 0.16143 0.15345 0.14736 D6 D5 D39 D49 D40 1 -0.13980 -0.13539 0.12324 0.10903 0.10833 RFO step: Lambda0=1.724660692D-04 Lambda=-1.37297071D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10516618 RMS(Int)= 0.00192635 Iteration 2 RMS(Cart)= 0.00361117 RMS(Int)= 0.00010034 Iteration 3 RMS(Cart)= 0.00000772 RMS(Int)= 0.00010027 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67255 -0.00068 0.00000 -0.00405 -0.00394 2.66861 R2 3.96200 -0.00242 0.00000 0.01698 0.01695 3.97895 R3 2.06291 0.00000 0.00000 0.00025 0.00025 2.06316 R4 2.85634 -0.00123 0.00000 -0.00703 -0.00703 2.84931 R5 2.65015 -0.00113 0.00000 0.00147 0.00153 2.65167 R6 2.05869 -0.00003 0.00000 0.00003 0.00003 2.05872 R7 2.62322 0.00058 0.00000 0.00477 0.00472 2.62794 R8 2.05990 0.00004 0.00000 0.00053 0.00053 2.06043 R9 4.99443 -0.00079 0.00000 0.09557 0.09555 5.08998 R10 2.05932 0.00013 0.00000 0.00077 0.00077 2.06010 R11 2.76922 -0.00010 0.00000 -0.00301 -0.00301 2.76622 R12 2.36741 0.00066 0.00000 -0.00386 -0.00389 2.36352 R13 2.71205 -0.00003 0.00000 -0.00358 -0.00358 2.70847 R14 2.78248 0.00028 0.00000 -0.00134 -0.00134 2.78113 R15 2.28941 0.00025 0.00000 0.00031 0.00031 2.28972 R16 2.55650 -0.00030 0.00000 -0.00087 -0.00087 2.55563 R17 2.71824 0.00008 0.00000 0.00022 0.00022 2.71846 R18 2.06046 -0.00000 0.00000 0.00000 0.00000 2.06046 R19 2.06600 0.00001 0.00000 -0.00002 -0.00002 2.06598 R20 2.06599 -0.00000 0.00000 -0.00001 -0.00001 2.06599 R21 2.30664 0.00023 0.00000 0.00093 0.00093 2.30757 R22 2.56731 0.00022 0.00000 0.00056 0.00056 2.56787 R23 2.71397 -0.00010 0.00000 -0.00086 -0.00086 2.71311 R24 2.06091 0.00002 0.00000 0.00006 0.00006 2.06097 R25 2.06601 -0.00001 0.00000 -0.00002 -0.00002 2.06599 R26 2.06728 -0.00002 0.00000 0.00016 0.00016 2.06744 R27 2.66165 -0.00010 0.00000 0.00014 0.00016 2.66181 R28 2.66332 -0.00006 0.00000 0.00106 0.00108 2.66440 R29 2.63078 -0.00004 0.00000 -0.00051 -0.00051 2.63028 R30 2.05089 -0.00023 0.00000 -0.00217 -0.00217 2.04872 R31 2.63800 0.00000 0.00000 0.00034 0.00031 2.63832 R32 2.05323 -0.00011 0.00000 -0.00069 -0.00069 2.05254 R33 2.64247 -0.00009 0.00000 -0.00091 -0.00093 2.64153 R34 2.05373 -0.00000 0.00000 -0.00000 -0.00000 2.05373 R35 2.62993 -0.00017 0.00000 -0.00114 -0.00114 2.62879 R36 2.05353 -0.00002 0.00000 -0.00015 -0.00015 2.05338 R37 2.05197 0.00003 0.00000 -0.00064 -0.00064 2.05133 R38 2.64237 -0.00004 0.00000 0.00110 0.00111 2.64349 R39 2.66162 -0.00000 0.00000 -0.00027 -0.00025 2.66137 R40 2.63713 0.00017 0.00000 0.00069 0.00068 2.63781 R41 2.04242 0.00112 0.00000 0.00158 0.00158 2.04399 R42 2.63400 -0.00019 0.00000 -0.00094 -0.00096 2.63304 R43 2.05296 0.00008 0.00000 0.00034 0.00034 2.05330 R44 2.63771 0.00052 0.00000 0.00134 0.00133 2.63904 R45 2.05389 -0.00001 0.00000 -0.00007 -0.00007 2.05381 R46 2.63207 0.00021 0.00000 0.00042 0.00042 2.63249 R47 2.05426 -0.00003 0.00000 -0.00016 -0.00016 2.05410 R48 2.05676 -0.00052 0.00000 -0.00133 -0.00133 2.05543 A1 1.69368 0.00166 0.00000 0.00025 -0.00002 1.69366 A2 1.91552 -0.00021 0.00000 0.00974 0.00961 1.92513 A3 2.31770 -0.00156 0.00000 -0.00916 -0.00917 2.30852 A4 1.77407 -0.00003 0.00000 -0.01091 -0.01068 1.76339 A5 1.80721 -0.00168 0.00000 -0.01551 -0.01565 1.79156 A6 1.86720 0.00185 0.00000 0.01641 0.01630 1.88349 A7 2.27054 -0.00079 0.00000 0.00178 0.00189 2.27243 A8 1.96845 0.00010 0.00000 -0.00370 -0.00373 1.96472 A9 1.96636 0.00069 0.00000 0.00092 0.00081 1.96716 A10 2.26502 -0.00013 0.00000 0.00955 0.00956 2.27458 A11 1.97929 0.00015 0.00000 -0.00435 -0.00438 1.97491 A12 2.00272 0.00010 0.00000 -0.00752 -0.00755 1.99517 A13 1.47386 0.00069 0.00000 -0.00463 -0.00489 1.46896 A14 2.00392 0.00025 0.00000 -0.00339 -0.00351 2.00042 A15 2.26198 -0.00109 0.00000 0.00497 0.00499 2.26697 A16 1.68180 -0.00023 0.00000 -0.02323 -0.02314 1.65866 A17 1.82291 0.00012 0.00000 0.01205 0.01214 1.83506 A18 1.97705 0.00063 0.00000 0.00223 0.00224 1.97929 A19 1.92901 -0.00029 0.00000 -0.00697 -0.00744 1.92157 A20 1.60263 -0.00055 0.00000 -0.01005 -0.00982 1.59282 A21 2.75129 0.00085 0.00000 0.01708 0.01731 2.76860 A22 2.04801 -0.00033 0.00000 -0.00426 -0.00476 2.04325 A23 1.75979 0.00255 0.00000 0.00517 0.00543 1.76522 A24 2.46957 -0.00223 0.00000 -0.00203 -0.00183 2.46774 A25 2.19085 0.00066 0.00000 0.00042 0.00042 2.19127 A26 1.92579 0.00012 0.00000 -0.00043 -0.00043 1.92536 A27 2.16655 -0.00078 0.00000 0.00001 0.00001 2.16656 A28 2.00318 0.00005 0.00000 0.00024 0.00024 2.00342 A29 1.83814 0.00007 0.00000 0.00024 0.00024 1.83837 A30 1.93151 -0.00008 0.00000 -0.00065 -0.00065 1.93086 A31 1.92954 0.00009 0.00000 0.00092 0.00092 1.93045 A32 1.93236 -0.00002 0.00000 0.00004 0.00004 1.93240 A33 1.93056 -0.00005 0.00000 -0.00026 -0.00026 1.93030 A34 1.90149 -0.00001 0.00000 -0.00026 -0.00026 1.90123 A35 2.18061 0.00023 0.00000 0.00133 0.00133 2.18194 A36 1.94792 -0.00051 0.00000 -0.00318 -0.00318 1.94473 A37 2.15455 0.00027 0.00000 0.00186 0.00186 2.15641 A38 2.00251 0.00017 0.00000 0.00035 0.00035 2.00286 A39 1.83865 -0.00002 0.00000 -0.00042 -0.00042 1.83823 A40 1.93383 0.00000 0.00000 0.00040 0.00040 1.93423 A41 1.93487 0.00001 0.00000 0.00034 0.00034 1.93521 A42 1.92931 0.00001 0.00000 0.00018 0.00018 1.92949 A43 1.92822 0.00001 0.00000 -0.00036 -0.00036 1.92786 A44 1.89885 -0.00001 0.00000 -0.00014 -0.00014 1.89871 A45 2.10389 0.00041 0.00000 0.01074 0.01057 2.11446 A46 2.09978 -0.00026 0.00000 -0.00427 -0.00448 2.09531 A47 2.06766 -0.00007 0.00000 -0.00184 -0.00192 2.06574 A48 2.10732 0.00001 0.00000 0.00015 0.00019 2.10751 A49 2.08012 -0.00001 0.00000 -0.00023 -0.00026 2.07986 A50 2.09544 -0.00000 0.00000 -0.00006 -0.00009 2.09535 A51 2.09723 0.00001 0.00000 0.00084 0.00084 2.09808 A52 2.08806 0.00001 0.00000 -0.00016 -0.00017 2.08790 A53 2.09788 -0.00002 0.00000 -0.00066 -0.00067 2.09721 A54 2.09030 -0.00005 0.00000 -0.00046 -0.00048 2.08982 A55 2.09712 0.00000 0.00000 0.00012 0.00012 2.09724 A56 2.09573 0.00005 0.00000 0.00031 0.00032 2.09604 A57 2.09853 0.00001 0.00000 -0.00049 -0.00048 2.09805 A58 2.09635 0.00002 0.00000 -0.00004 -0.00005 2.09631 A59 2.08821 -0.00003 0.00000 0.00058 0.00058 2.08878 A60 2.10482 0.00009 0.00000 0.00187 0.00191 2.10673 A61 2.08659 -0.00010 0.00000 -0.00242 -0.00247 2.08412 A62 2.09137 0.00001 0.00000 0.00020 0.00015 2.09153 A63 2.24522 -0.00578 0.00000 -0.02291 -0.02308 2.22214 A64 1.98074 0.00511 0.00000 0.01997 0.01977 2.00050 A65 2.05718 0.00067 0.00000 0.00261 0.00248 2.05966 A66 2.10669 0.00001 0.00000 0.00015 0.00015 2.10684 A67 2.09746 -0.00048 0.00000 -0.00283 -0.00284 2.09461 A68 2.07895 0.00047 0.00000 0.00277 0.00276 2.08171 A69 2.10896 -0.00034 0.00000 -0.00175 -0.00180 2.10715 A70 2.07648 0.00027 0.00000 0.00247 0.00245 2.07893 A71 2.09771 0.00007 0.00000 -0.00059 -0.00061 2.09710 A72 2.08055 0.00019 0.00000 0.00102 0.00099 2.08155 A73 2.10234 -0.00022 0.00000 -0.00158 -0.00156 2.10078 A74 2.10024 0.00003 0.00000 0.00055 0.00056 2.10080 A75 2.09204 0.00028 0.00000 0.00191 0.00190 2.09394 A76 2.10197 -0.00016 0.00000 -0.00122 -0.00123 2.10074 A77 2.08905 -0.00012 0.00000 -0.00059 -0.00060 2.08845 A78 2.12057 -0.00081 0.00000 -0.00368 -0.00364 2.11693 A79 2.08075 0.00037 0.00000 0.00019 0.00017 2.08092 A80 2.08185 0.00044 0.00000 0.00350 0.00348 2.08534 D1 0.95267 -0.00066 0.00000 0.01922 0.01900 0.97167 D2 -1.73772 -0.00090 0.00000 0.02203 0.02189 -1.71582 D3 2.78698 -0.00006 0.00000 0.00967 0.00952 2.79650 D4 0.09659 -0.00031 0.00000 0.01247 0.01242 0.10901 D5 -1.06923 0.00095 0.00000 0.04733 0.04722 -1.02201 D6 2.52357 0.00070 0.00000 0.05014 0.05011 2.57368 D7 -0.86254 -0.00023 0.00000 -0.04839 -0.04855 -0.91108 D8 2.37001 0.00006 0.00000 -0.03964 -0.03983 2.33018 D9 -2.81570 -0.00046 0.00000 -0.05626 -0.05626 -2.87197 D10 0.41684 -0.00017 0.00000 -0.04751 -0.04755 0.36929 D11 1.53226 -0.00191 0.00000 -0.06539 -0.06545 1.46681 D12 -1.51838 -0.00162 0.00000 -0.05664 -0.05674 -1.57511 D13 1.55498 0.00039 0.00000 -0.00048 -0.00054 1.55443 D14 -1.59804 -0.00045 0.00000 -0.03561 -0.03561 -1.63364 D15 -0.42175 0.00077 0.00000 0.02243 0.02238 -0.39937 D16 2.70842 -0.00006 0.00000 -0.01270 -0.01269 2.69574 D17 -2.28750 0.00083 0.00000 0.03487 0.03488 -2.25262 D18 0.84267 -0.00001 0.00000 -0.00026 -0.00019 0.84249 D19 0.25383 0.00062 0.00000 -0.00199 -0.00206 0.25177 D20 -2.58274 0.00011 0.00000 0.00928 0.00931 -2.57342 D21 2.94464 0.00075 0.00000 -0.00573 -0.00588 2.93876 D22 0.10808 0.00024 0.00000 0.00554 0.00550 0.11357 D23 -1.02816 0.00030 0.00000 0.01270 0.01281 -1.01535 D24 -2.67669 0.00025 0.00000 0.04023 0.04032 -2.63637 D25 0.78999 0.00091 0.00000 0.02509 0.02515 0.81514 D26 1.80509 0.00082 0.00000 0.00180 0.00182 1.80691 D27 0.15656 0.00077 0.00000 0.02933 0.02933 0.18589 D28 -2.65995 0.00143 0.00000 0.01419 0.01416 -2.64579 D29 0.71215 -0.00040 0.00000 -0.04860 -0.04865 0.66350 D30 -2.41528 -0.00076 0.00000 -0.05051 -0.05057 -2.46585 D31 2.70920 -0.00008 0.00000 -0.05107 -0.05101 2.65820 D32 -0.41823 -0.00044 0.00000 -0.05299 -0.05293 -0.47115 D33 -1.54836 0.00054 0.00000 -0.05361 -0.05364 -1.60200 D34 1.60740 0.00018 0.00000 -0.05553 -0.05556 1.55184 D35 0.43760 -0.00089 0.00000 -0.06365 -0.06360 0.37399 D36 -2.87132 -0.00026 0.00000 -0.03145 -0.03134 -2.90266 D37 2.09189 -0.00021 0.00000 -0.05796 -0.05808 2.03381 D38 -1.21702 0.00041 0.00000 -0.02575 -0.02582 -1.24284 D39 -2.38292 -0.00018 0.00000 -0.07775 -0.07776 -2.46068 D40 0.59134 0.00044 0.00000 -0.04554 -0.04549 0.54585 D41 0.12558 -0.00000 0.00000 0.05442 0.05418 0.17976 D42 3.12338 0.00002 0.00000 0.04104 0.04087 -3.11893 D43 -3.05322 0.00087 0.00000 0.05790 0.05780 -2.99543 D44 -0.05542 0.00089 0.00000 0.04452 0.04449 -0.01093 D45 -1.71789 0.00125 0.00000 0.07625 0.07631 -1.64158 D46 1.40781 0.00102 0.00000 0.07711 0.07717 1.48498 D47 1.45857 0.00044 0.00000 0.07307 0.07300 1.53157 D48 -1.69892 0.00021 0.00000 0.07392 0.07386 -1.62506 D49 0.93199 -0.00072 0.00000 0.02490 0.02489 0.95688 D50 -2.21032 -0.00054 0.00000 0.02332 0.02331 -2.18701 D51 -2.07964 -0.00065 0.00000 0.03739 0.03740 -2.04224 D52 1.06123 -0.00047 0.00000 0.03581 0.03582 1.09705 D53 -3.11825 -0.00005 0.00000 0.00167 0.00167 -3.11658 D54 0.02263 0.00014 0.00000 0.00012 0.00012 0.02275 D55 -3.11273 -0.00002 0.00000 0.00119 0.00119 -3.11154 D56 -1.02374 -0.00004 0.00000 0.00103 0.00103 -1.02271 D57 1.08465 -0.00004 0.00000 0.00088 0.00088 1.08553 D58 3.10049 0.00027 0.00000 0.01270 0.01270 3.11319 D59 -0.05671 0.00004 0.00000 0.01354 0.01354 -0.04318 D60 -3.10501 -0.00002 0.00000 0.00370 0.00370 -3.10131 D61 -1.01813 -0.00003 0.00000 0.00388 0.00388 -1.01425 D62 1.09204 -0.00003 0.00000 0.00420 0.00420 1.09623 D63 2.98955 0.00055 0.00000 0.03148 0.03159 3.02114 D64 -0.12581 0.00048 0.00000 0.03767 0.03775 -0.08806 D65 0.01226 -0.00004 0.00000 0.00012 0.00012 0.01238 D66 -3.10311 -0.00011 0.00000 0.00631 0.00629 -3.09682 D67 -3.01072 -0.00056 0.00000 -0.03116 -0.03102 -3.04174 D68 0.16131 -0.00043 0.00000 -0.01829 -0.01817 0.14313 D69 -0.03303 0.00010 0.00000 0.00158 0.00156 -0.03148 D70 3.13900 0.00022 0.00000 0.01445 0.01440 -3.12979 D71 0.00826 -0.00001 0.00000 0.00016 0.00017 0.00843 D72 -3.13754 0.00006 0.00000 0.00673 0.00672 -3.13082 D73 3.12339 0.00006 0.00000 -0.00609 -0.00605 3.11734 D74 -0.02241 0.00013 0.00000 0.00048 0.00050 -0.02191 D75 -0.00841 0.00000 0.00000 -0.00217 -0.00218 -0.01059 D76 -3.14127 0.00003 0.00000 0.00239 0.00238 -3.13889 D77 3.13742 -0.00007 0.00000 -0.00878 -0.00877 3.12865 D78 0.00455 -0.00004 0.00000 -0.00422 -0.00421 0.00034 D79 -0.01234 0.00005 0.00000 0.00390 0.00389 -0.00845 D80 -3.13917 -0.00005 0.00000 -0.00032 -0.00031 -3.13948 D81 3.12054 0.00003 0.00000 -0.00066 -0.00067 3.11986 D82 -0.00629 -0.00008 0.00000 -0.00488 -0.00487 -0.01116 D83 0.03338 -0.00010 0.00000 -0.00359 -0.00356 0.02982 D84 -3.13873 -0.00023 0.00000 -0.01655 -0.01651 3.12795 D85 -3.12291 0.00000 0.00000 0.00060 0.00061 -3.12230 D86 -0.01183 -0.00013 0.00000 -0.01235 -0.01233 -0.02416 D87 3.13062 -0.00053 0.00000 -0.01773 -0.01737 3.11326 D88 0.00355 -0.00035 0.00000 -0.02527 -0.02497 -0.02142 D89 0.00088 0.00032 0.00000 0.01863 0.01865 0.01953 D90 -3.12619 0.00049 0.00000 0.01109 0.01105 -3.11515 D91 3.12879 0.00060 0.00000 0.02612 0.02658 -3.12781 D92 -0.00945 0.00062 0.00000 0.02280 0.02319 0.01374 D93 -0.02289 -0.00019 0.00000 -0.00512 -0.00520 -0.02809 D94 3.12205 -0.00017 0.00000 -0.00844 -0.00859 3.11346 D95 0.01833 -0.00025 0.00000 -0.02094 -0.02087 -0.00255 D96 -3.13318 -0.00002 0.00000 -0.00614 -0.00614 -3.13931 D97 -3.13763 -0.00043 0.00000 -0.01353 -0.01337 3.13218 D98 -0.00595 -0.00020 0.00000 0.00127 0.00137 -0.00458 D99 -0.01565 0.00005 0.00000 0.00902 0.00898 -0.00666 D100 3.13684 0.00010 0.00000 0.00947 0.00944 -3.13690 D101 3.13597 -0.00018 0.00000 -0.00597 -0.00592 3.13005 D102 0.00528 -0.00013 0.00000 -0.00552 -0.00547 -0.00019 D103 -0.00612 0.00007 0.00000 0.00444 0.00441 -0.00171 D104 -3.13048 -0.00001 0.00000 -0.00213 -0.00208 -3.13256 D105 3.12459 0.00002 0.00000 0.00398 0.00395 3.12853 D106 0.00023 -0.00006 0.00000 -0.00259 -0.00254 -0.00232 D107 0.02575 -0.00001 0.00000 -0.00637 -0.00629 0.01946 D108 -3.11920 -0.00003 0.00000 -0.00306 -0.00290 -3.12209 D109 -3.13295 0.00007 0.00000 0.00014 0.00015 -3.13280 D110 0.00529 0.00005 0.00000 0.00346 0.00354 0.00883 Item Value Threshold Converged? Maximum Force 0.005782 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.444026 0.001800 NO RMS Displacement 0.106324 0.001200 NO Predicted change in Energy=-6.810778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236624 -0.187271 -0.255281 2 6 0 0.168606 -0.612599 1.089596 3 6 0 1.163638 -0.653089 2.078159 4 6 0 2.417973 -0.053929 2.117506 5 6 0 2.847393 -1.439385 -0.152089 6 6 0 1.808425 -1.456647 -0.848188 7 6 0 1.281948 -1.988231 -2.115540 8 8 0 0.900685 -1.323456 -3.054078 9 8 0 1.282960 -3.340442 -2.094013 10 6 0 0.815208 -3.963240 -3.303455 11 1 0 0.850671 -5.035338 -3.107989 12 1 0 -0.205777 -3.645070 -3.530591 13 1 0 1.463040 -3.704091 -4.145120 14 6 0 4.198280 -1.718965 0.236723 15 8 0 5.171739 -1.056114 -0.085956 16 8 0 4.267980 -2.816155 1.035351 17 6 0 5.596274 -3.183239 1.438046 18 1 0 5.477458 -4.092193 2.028919 19 1 0 6.228449 -3.372065 0.566297 20 1 0 6.053608 -2.392664 2.040348 21 1 0 3.161726 -0.595458 2.702327 22 6 0 2.811616 1.321195 1.806309 23 6 0 1.872812 2.371017 1.830491 24 6 0 2.279305 3.693016 1.674222 25 6 0 3.628591 3.994895 1.480592 26 6 0 4.573113 2.964715 1.456806 27 6 0 4.173332 1.644307 1.635262 28 1 0 4.910213 0.847869 1.602995 29 1 0 5.625065 3.192985 1.308494 30 1 0 3.945441 5.027588 1.361173 31 1 0 1.541074 4.489097 1.705930 32 1 0 0.827487 2.141180 2.003185 33 1 0 1.038438 -1.478995 2.778897 34 1 0 -0.620944 -1.344264 1.257333 35 1 0 -0.595197 -0.603690 -0.826812 36 6 0 0.619335 1.128296 -0.884761 37 6 0 1.897628 1.542148 -1.274044 38 6 0 2.091216 2.785336 -1.878572 39 6 0 1.015211 3.639737 -2.110141 40 6 0 -0.268935 3.236814 -1.737460 41 6 0 -0.462737 1.991847 -1.143242 42 1 0 -1.468609 1.678536 -0.872825 43 1 0 -1.122269 3.885642 -1.917383 44 1 0 1.172123 4.604562 -2.585213 45 1 0 3.094994 3.079681 -2.172508 46 1 0 2.748461 0.893896 -1.113463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412170 0.000000 3 C 2.553680 1.403205 0.000000 4 C 3.225861 2.535422 1.390647 0.000000 5 C 2.897335 3.066147 2.902981 2.693502 0.000000 6 C 2.105568 2.675151 3.102413 3.336841 1.250722 7 C 2.792261 3.661255 4.402693 4.790694 2.570406 8 O 3.092759 4.267468 5.182508 5.537069 3.496376 9 O 3.797137 4.338004 4.964184 5.461347 3.135688 10 C 4.887133 5.562714 6.327738 6.873018 4.520036 11 H 5.658511 6.135597 6.796925 7.387602 5.065088 12 H 4.783279 5.539149 6.502717 7.188975 5.059760 13 H 5.385440 6.215716 6.937395 7.311364 4.794749 14 C 4.275847 4.264939 3.706215 3.078828 1.433260 15 O 5.013873 5.158485 4.572822 3.666449 2.356662 16 O 4.982829 4.654403 3.924696 3.496209 2.307288 17 C 6.369382 6.015745 5.143896 4.511745 3.622969 18 H 6.923317 6.416682 5.517146 5.067136 4.325671 19 H 6.835194 6.679086 5.943978 5.285452 3.960161 20 H 6.631061 6.221399 5.190314 4.323595 3.999417 21 H 4.179747 3.399995 2.094102 1.090156 2.993111 22 C 3.627148 3.352423 2.586026 1.463818 3.384879 23 C 3.684073 3.514998 3.116005 2.501988 4.404498 24 C 4.790840 4.830648 4.505165 3.775622 5.477196 25 C 5.657668 5.775238 5.294983 4.273667 5.727767 26 C 5.627734 5.686098 5.009901 3.767409 4.996274 27 C 4.735662 4.629169 3.812145 2.489548 3.802880 28 H 5.134894 4.987924 4.063924 2.699856 3.545007 29 H 6.550329 6.656075 5.940455 4.634910 5.595321 30 H 6.600227 6.793375 6.365736 5.359758 6.731821 31 H 5.236063 5.318914 5.169439 4.645152 6.348670 32 H 3.297191 2.975243 2.815415 2.713157 4.641732 33 H 3.393772 2.088298 1.090334 2.090782 3.444499 34 H 2.088554 1.089430 2.082357 3.411726 3.744980 35 H 1.091778 2.063030 3.396292 4.248580 3.606253 36 C 1.507790 2.670573 3.499785 3.694098 3.477648 37 C 2.605321 3.635828 4.073705 3.784287 3.324210 38 C 3.861473 4.904326 5.323428 4.912925 4.626101 39 C 4.323505 5.388638 5.999354 5.786528 5.743547 40 C 3.765209 4.796005 5.634053 5.736656 5.838813 41 C 2.454819 3.488165 4.474171 4.807927 4.869569 42 H 2.602003 3.432327 4.590589 5.200868 5.372966 43 H 4.604106 5.562594 6.464504 6.658367 6.872437 44 H 5.409751 6.459879 7.027803 6.735669 6.727252 45 H 4.745421 5.730446 5.977616 5.355566 4.956345 46 H 2.866134 3.711960 3.884749 3.383304 2.525515 6 7 8 9 10 6 C 0.000000 7 C 1.471713 0.000000 8 O 2.389075 1.211668 0.000000 9 O 2.318810 1.352383 2.266294 0.000000 10 C 3.646618 2.351521 2.652914 1.438547 0.000000 11 H 4.339472 3.233545 3.712609 2.021804 1.090347 12 H 4.005183 2.638335 2.615572 2.091146 1.093268 13 H 4.005003 2.663863 2.678439 2.090862 1.093272 14 C 2.637659 3.756412 4.675460 4.069473 5.386539 15 O 3.471787 4.485369 5.207987 4.936908 6.146792 16 O 3.383103 4.419271 5.503658 4.356391 5.662391 17 C 4.749293 5.715717 6.759180 5.577170 6.778556 18 H 5.355898 6.261429 7.378998 5.929377 7.084307 19 H 5.020578 5.794404 6.759363 5.615702 6.680393 20 H 5.219324 6.340639 7.324547 6.383597 7.646161 21 H 3.896053 5.355859 6.227237 5.836915 7.274443 22 C 3.971040 5.354725 5.853990 6.267389 7.617125 23 C 4.672310 5.909596 6.201062 6.954885 8.221845 24 C 5.753548 6.901709 7.030107 8.041259 9.248735 25 C 6.201252 7.364556 7.502637 8.490404 9.702275 26 C 5.701310 6.937225 7.226563 7.949115 9.207524 27 C 4.623443 5.968580 6.442651 6.863634 8.192222 28 H 4.576044 5.919060 6.517614 6.660839 7.999318 29 H 6.390391 7.578368 7.858119 8.550825 9.778361 30 H 7.175891 8.270637 8.312685 9.436686 10.601514 31 H 6.476641 7.525062 7.540129 8.706772 9.852047 32 H 4.694351 5.849997 6.130658 6.858766 8.088543 33 H 3.707982 4.926878 5.836674 5.222072 6.573911 34 H 3.216781 3.925807 4.572094 4.340633 5.451821 35 H 2.550567 2.664853 2.777848 3.552898 4.405630 36 C 2.845559 3.415642 3.285754 4.676784 5.640229 37 C 3.030195 3.681134 3.517684 4.988973 5.966526 38 C 4.374481 4.847474 4.436367 6.182625 7.014397 39 C 5.309882 5.634288 5.053456 6.985331 7.698653 40 C 5.209108 5.463449 4.888513 6.767260 7.447717 41 C 4.139728 4.453124 4.062198 5.690759 6.462409 42 H 4.535299 4.749219 4.402656 5.852571 6.553886 43 H 6.186453 6.349953 5.702554 7.617915 8.202437 44 H 6.337223 6.610414 5.952724 7.960946 8.605260 45 H 4.897689 5.382761 4.997978 6.671403 7.488605 46 H 2.545406 3.385480 3.478062 4.586806 5.667919 11 12 13 14 15 11 H 0.000000 12 H 1.796530 0.000000 13 H 1.795231 1.779348 0.000000 14 C 5.778573 6.107230 5.533787 0.000000 15 O 6.605947 6.891001 6.102708 1.221113 0.000000 16 O 5.811200 6.445885 5.957633 1.358857 2.274172 17 C 6.827697 7.652741 6.966107 2.354074 2.650938 18 H 6.977428 7.962866 7.374613 3.237356 3.712672 19 H 6.722154 7.632712 6.709457 2.638740 2.627870 20 H 7.782008 8.472531 7.813652 2.673795 2.661809 21 H 7.668982 7.712942 7.709517 2.901020 3.467979 22 C 8.270498 7.889928 7.905167 3.691749 3.847395 23 C 8.960327 8.321961 8.531282 4.967479 5.128442 24 C 10.054586 9.333447 9.447127 5.919325 5.832550 25 C 10.503191 9.908754 9.778170 5.875368 5.508908 26 C 9.934524 9.560397 9.248086 4.854479 4.348049 27 C 8.840597 8.593029 8.328496 3.642545 3.354353 28 H 8.560687 8.527225 8.102108 2.993691 2.558535 29 H 10.488348 10.206589 9.728001 5.226056 4.494979 30 H 11.437372 10.787815 10.617145 6.844289 6.372551 31 H 10.694173 9.830429 10.068227 6.910814 6.866000 32 H 8.810621 8.072856 8.507218 5.420641 5.784438 33 H 6.880281 6.785985 7.285146 4.062615 5.046820 34 H 5.903025 5.328254 6.252860 4.940340 5.953371 35 H 5.189779 4.088039 4.985979 5.035113 5.831904 36 C 6.556420 5.519624 5.890139 4.708871 5.112154 37 C 6.908168 6.035192 5.996245 4.267349 4.345379 38 C 8.013323 7.025345 6.902499 5.403972 5.240213 39 C 8.733825 7.521762 7.633708 6.659983 6.589770 40 C 8.459335 7.111936 7.548028 6.957955 7.124439 41 C 7.413946 6.127014 6.720387 6.115513 6.492707 42 H 7.446551 6.082701 6.948033 6.699831 7.224383 43 H 9.213789 7.755903 8.321699 8.022470 8.209118 44 H 9.659415 8.417172 8.458821 7.556980 7.367935 45 H 8.471460 7.613262 7.250795 5.481664 5.076551 46 H 6.537243 5.930620 5.655505 3.279026 3.275757 16 17 18 19 20 16 O 0.000000 17 C 1.435716 0.000000 18 H 2.019477 1.090618 0.000000 19 H 2.091050 1.093273 1.794948 0.000000 20 H 2.092327 1.094043 1.794569 1.778377 0.000000 21 H 2.988996 3.771212 4.247734 4.655853 3.468594 22 C 4.453430 5.308471 6.038297 5.936251 4.935386 23 C 5.768521 6.698354 7.403103 7.317975 6.341589 24 C 6.836102 7.638124 8.423982 8.169370 7.170419 25 C 6.855469 7.443063 8.313841 7.865577 6.855285 26 C 5.804239 6.232540 7.137584 6.609685 5.588730 27 C 4.501619 5.036751 5.896028 5.525413 4.471763 28 H 3.762945 4.092397 4.990730 4.540962 3.464056 29 H 6.166527 6.377605 7.322200 6.634366 5.649667 30 H 7.857130 8.375490 9.271643 8.740602 7.743757 31 H 7.826391 8.682232 9.446586 9.223238 8.236105 32 H 6.111372 7.170087 7.776750 7.850536 6.918776 33 H 3.906135 5.047396 5.205398 5.951095 5.150940 34 H 5.110510 6.486007 6.733272 7.176607 6.801609 35 H 5.658015 7.079404 7.563199 7.494451 7.458394 36 C 5.705973 6.982456 7.703531 7.336278 7.105262 37 C 5.472355 6.585187 7.447855 6.803848 6.613630 38 C 6.678768 7.675237 8.604390 7.810740 7.607244 39 C 7.883728 8.951467 9.840030 9.138191 8.888299 40 C 8.056706 9.257515 10.045943 9.549899 9.270243 41 C 7.088218 8.375928 9.075465 8.744487 8.474782 42 H 7.533381 8.881979 9.485214 9.317959 9.035762 43 H 9.093267 10.313428 11.080412 10.624313 10.323467 44 H 8.818155 9.818837 10.745216 9.956156 9.704941 45 H 6.813747 7.649619 8.646612 7.677540 7.513196 46 H 4.548715 5.589567 6.494849 5.755895 5.627787 21 22 23 24 25 21 H 0.000000 22 C 2.144524 0.000000 23 C 3.349832 1.408568 0.000000 24 C 4.497408 2.434407 1.391882 0.000000 25 C 4.773043 2.814642 2.417058 1.396137 0.000000 26 C 4.027179 2.434376 2.789936 2.416453 1.397840 27 C 2.679277 1.409939 2.420458 2.790352 2.417836 28 H 2.519709 2.160899 3.405516 3.875772 3.400193 29 H 4.728965 3.415686 3.876534 3.402631 2.158375 30 H 5.833657 3.901417 3.401973 2.157566 1.086788 31 H 5.428815 3.414668 2.147517 1.086156 2.157021 32 H 3.664241 2.155900 1.084137 2.150392 3.399345 33 H 2.301055 3.454150 4.051944 5.432288 6.193381 34 H 4.117925 4.380470 4.511169 5.827472 6.827519 35 H 5.154548 4.716448 4.690545 5.742788 6.656687 36 C 4.722529 3.476373 3.238542 3.985183 4.782040 37 C 4.688158 3.220678 3.213374 3.669358 4.074337 38 C 5.793134 4.030017 3.738517 3.671731 3.887227 39 C 6.760492 4.892984 4.227730 3.990260 4.455250 40 C 6.794663 5.071261 4.250524 4.282665 5.110895 41 C 5.883815 4.457691 3.800216 4.283792 5.256964 42 H 6.276366 5.062191 4.353451 4.959076 6.073346 43 H 7.731403 5.993139 5.031019 4.950499 5.841989 44 H 7.678334 5.723103 4.997812 4.494392 4.789227 45 H 6.105336 4.359308 4.244989 3.979807 3.803614 46 H 4.116942 2.951549 3.408154 3.978237 4.137625 26 27 28 29 30 26 C 0.000000 27 C 1.391097 0.000000 28 H 2.148499 1.085518 0.000000 29 H 1.086603 2.147722 2.469274 0.000000 30 H 2.158370 3.402006 4.296430 2.487906 0.000000 31 H 3.402802 3.876417 4.961878 4.303120 2.487933 32 H 3.873817 3.402489 4.301332 4.960407 4.297111 33 H 5.829959 4.570610 4.667728 6.710189 7.266102 34 H 6.751690 5.662108 5.959750 7.720225 7.839844 35 H 6.682803 5.818433 6.190357 7.593808 7.557510 36 C 4.948508 4.387218 4.967816 5.842143 5.595684 37 C 4.079149 3.695041 4.223155 4.825821 4.825577 38 C 4.161338 4.240776 4.880761 4.776155 4.354514 39 C 5.083053 5.289944 6.062420 5.756509 4.749989 40 C 5.807133 5.800437 6.609786 6.634681 5.528956 41 C 5.750348 5.416088 6.141587 6.671962 5.909302 42 H 6.601806 6.174396 6.892682 7.574425 6.746764 43 H 6.683609 6.759309 7.616558 7.510830 6.142853 44 H 5.531161 5.965130 6.754787 6.081299 4.841921 45 H 3.920455 4.209777 4.746623 4.304820 4.123651 46 H 3.771462 3.185728 3.471949 4.407554 4.964271 31 32 33 34 35 31 H 0.000000 32 H 2.471899 0.000000 33 H 6.084573 3.708355 0.000000 34 H 6.237281 3.847411 2.255406 0.000000 35 H 6.075765 4.191327 4.054141 2.211961 0.000000 36 C 4.342381 3.067490 4.516194 3.498630 2.116181 37 C 4.206172 3.499181 5.127557 4.591562 3.319459 38 C 4.006758 4.132794 6.401943 5.851778 4.450675 39 C 3.944660 4.381821 7.078464 6.233550 4.716675 40 C 4.086720 4.049071 6.659246 5.484430 3.960454 41 C 4.285942 3.403965 5.448251 4.113080 2.618107 42 H 4.858747 3.709114 5.439702 3.793868 2.444079 43 H 4.537174 4.713337 7.450036 6.138572 4.649866 44 H 4.308522 5.219235 8.111795 7.305394 5.774191 45 H 4.409467 4.843427 7.037569 6.718876 5.384759 46 H 4.725699 3.867732 4.868804 4.688595 3.674912 36 37 38 39 40 36 C 0.000000 37 C 1.398873 0.000000 38 C 2.428965 1.395868 0.000000 39 C 2.822341 2.424376 1.393346 0.000000 40 C 2.441714 2.789380 2.407085 1.396521 0.000000 41 C 1.408337 2.406379 2.773628 2.415526 1.393053 42 H 2.159264 3.392806 3.861203 3.398032 2.148265 43 H 3.420884 3.876290 3.396861 2.160196 1.086982 44 H 3.909161 3.409385 2.157234 1.086831 2.160109 45 H 3.405156 2.145911 1.086558 2.154774 3.395582 46 H 2.154165 1.081635 2.143574 3.396641 3.870829 41 42 43 44 45 41 C 0.000000 42 H 1.087689 0.000000 43 H 2.149590 2.466246 0.000000 44 H 3.402694 4.297367 2.495411 0.000000 45 H 3.860081 4.947612 4.301159 2.488578 0.000000 46 H 3.393845 4.296190 4.957760 4.291846 2.453431 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.250232 1.489742 1.307599 2 6 0 -0.325257 0.603039 2.404117 3 6 0 -0.165784 -0.790151 2.454873 4 6 0 0.365267 -1.669867 1.517866 5 6 0 -1.558021 -0.685136 -0.090308 6 6 0 -1.698832 0.541490 0.109354 7 6 0 -2.502838 1.693299 -0.329792 8 8 0 -2.074433 2.679571 -0.888251 9 8 0 -3.806039 1.499954 -0.024460 10 6 0 -4.686693 2.558098 -0.441828 11 1 0 -5.677325 2.262137 -0.095545 12 1 0 -4.387506 3.508363 0.008414 13 1 0 -4.674770 2.661876 -1.530099 14 6 0 -1.795171 -1.981630 -0.653423 15 8 0 -1.279134 -2.406816 -1.675205 16 8 0 -2.662164 -2.701559 0.105865 17 6 0 -2.979495 -4.001894 -0.413472 18 1 0 -3.707048 -4.420630 0.282784 19 1 0 -3.407790 -3.925890 -1.416484 20 1 0 -2.086505 -4.632348 -0.458494 21 1 0 -0.048464 -2.677752 1.555728 22 6 0 1.600430 -1.577267 0.737762 23 6 0 2.666078 -0.756218 1.155298 24 6 0 3.887639 -0.781697 0.488608 25 6 0 4.068840 -1.618636 -0.614069 26 6 0 3.022031 -2.441604 -1.039357 27 6 0 1.807196 -2.435446 -0.361649 28 1 0 0.994151 -3.067553 -0.704790 29 1 0 3.157103 -3.096784 -1.895629 30 1 0 5.023765 -1.639766 -1.132512 31 1 0 4.700264 -0.148266 0.832325 32 1 0 2.535225 -0.122150 2.024889 33 1 0 -0.785442 -1.265159 3.215938 34 1 0 -0.954868 0.983858 3.207500 35 1 0 -0.756074 2.427981 1.543840 36 6 0 0.848911 1.791150 0.320447 37 6 0 1.093275 1.149989 -0.898587 38 6 0 2.137384 1.566171 -1.726281 39 6 0 2.956930 2.631047 -1.357777 40 6 0 2.719299 3.288882 -0.149036 41 6 0 1.670923 2.879379 0.671825 42 1 0 1.481680 3.409054 1.602791 43 1 0 3.342338 4.127154 0.152048 44 1 0 3.765478 2.952949 -2.008802 45 1 0 2.302542 1.050960 -2.668559 46 1 0 0.466116 0.326326 -1.211932 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2527749 0.1959172 0.1361413 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2304.2825352257 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.28D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.998951 0.006915 -0.000175 -0.045272 Ang= 5.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.11775805 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.001094778 -0.001520176 -0.002020842 2 6 0.000668365 -0.001115252 -0.001172653 3 6 0.002768080 -0.000189425 -0.001127735 4 6 -0.000031640 0.000061974 -0.001763090 5 6 -0.000275702 -0.004261202 0.001121915 6 6 -0.002622603 0.003206064 0.000677945 7 6 0.000925126 -0.001071101 0.000137980 8 8 -0.000984248 -0.000265883 0.000068631 9 8 0.000132657 0.000186028 -0.000399699 10 6 -0.000012454 -0.000037716 -0.000004273 11 1 0.000017213 0.000016231 -0.000010343 12 1 -0.000025348 -0.000016494 0.000006766 13 1 0.000026667 0.000041550 0.000031318 14 6 0.000112865 0.001308965 0.000068166 15 8 -0.000132638 0.000194643 0.000205025 16 8 0.000248449 -0.000000240 -0.000131522 17 6 -0.000003057 -0.000093941 0.000127803 18 1 0.000056038 0.000014406 0.000036442 19 1 -0.000012760 -0.000014483 0.000002713 20 1 0.000023398 0.000009497 -0.000007372 21 1 -0.000436333 0.000074581 0.000503384 22 6 -0.000690309 -0.000059437 0.001057768 23 6 0.000192645 0.000073371 0.000138356 24 6 -0.000264310 -0.000207097 0.000130292 25 6 0.000058304 0.000068167 0.000161845 26 6 0.000100654 0.000073214 -0.000042856 27 6 -0.000069482 -0.000561102 -0.000794255 28 1 0.000215345 0.000013586 0.000421681 29 1 0.000026905 -0.000076305 0.000000719 30 1 -0.000059546 -0.000000137 -0.000081085 31 1 -0.000128828 0.000057531 -0.000105352 32 1 -0.000616443 -0.000074819 -0.000119511 33 1 -0.000438203 0.000580289 0.000699790 34 1 -0.000666567 0.000841442 0.000689501 35 1 0.000051216 -0.000104926 0.000422159 36 6 -0.000146515 0.001541278 0.001647224 37 6 0.000833141 0.000941636 0.000369091 38 6 -0.000075009 -0.000394770 -0.000547408 39 6 -0.000276769 -0.000012409 0.000038323 40 6 0.000220285 0.000114249 0.000223983 41 6 0.000407999 -0.000334602 -0.000556687 42 1 0.000012999 0.000168817 0.000181473 43 1 -0.000046050 0.000015876 -0.000049890 44 1 -0.000107188 0.000061657 0.000018644 45 1 -0.000003644 -0.000018351 0.000130288 46 1 -0.000067485 0.000764815 -0.000384652 ------------------------------------------------------------------- Cartesian Forces: Max 0.004261202 RMS 0.000764852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002623256 RMS 0.000543236 Search for a saddle point. Step number 26 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02636 -0.00065 0.00396 0.00726 0.01110 Eigenvalues --- 0.01182 0.01206 0.01557 0.01639 0.01723 Eigenvalues --- 0.01766 0.01917 0.01930 0.02085 0.02094 Eigenvalues --- 0.02119 0.02130 0.02133 0.02139 0.02149 Eigenvalues --- 0.02151 0.02151 0.02154 0.02159 0.02160 Eigenvalues --- 0.02168 0.02184 0.02280 0.02296 0.02385 Eigenvalues --- 0.02478 0.02862 0.03842 0.04621 0.05011 Eigenvalues --- 0.05404 0.05782 0.06277 0.06961 0.07565 Eigenvalues --- 0.07901 0.08920 0.09567 0.10163 0.10172 Eigenvalues --- 0.10637 0.10643 0.14684 0.15479 0.15829 Eigenvalues --- 0.15993 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16007 0.16020 0.16024 0.16079 Eigenvalues --- 0.16116 0.18768 0.20272 0.22000 0.22007 Eigenvalues --- 0.22021 0.22027 0.22723 0.23494 0.23559 Eigenvalues --- 0.24511 0.24922 0.25003 0.25008 0.25013 Eigenvalues --- 0.25072 0.25191 0.25936 0.30078 0.31469 Eigenvalues --- 0.31571 0.32576 0.33383 0.34423 0.34443 Eigenvalues --- 0.34445 0.34452 0.34455 0.34525 0.34755 Eigenvalues --- 0.34760 0.34777 0.34778 0.34872 0.34961 Eigenvalues --- 0.35138 0.35149 0.35155 0.35175 0.35181 Eigenvalues --- 0.35182 0.35188 0.35256 0.35498 0.36754 Eigenvalues --- 0.37766 0.39799 0.40043 0.41579 0.41753 Eigenvalues --- 0.42018 0.42093 0.45028 0.45343 0.45689 Eigenvalues --- 0.45932 0.46389 0.46406 0.46461 0.46741 Eigenvalues --- 0.47837 0.54142 0.55218 0.60164 0.65571 Eigenvalues --- 0.96765 0.97837 Eigenvectors required to have negative eigenvalues: R9 R2 D14 D25 D13 1 -0.56282 -0.54554 0.21615 0.17460 0.15827 D5 D28 D16 D6 D40 1 -0.15789 0.12391 0.12145 -0.11748 0.11325 RFO step: Lambda0=5.943887261D-05 Lambda=-1.42583850D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12165039 RMS(Int)= 0.03063657 Iteration 2 RMS(Cart)= 0.08221217 RMS(Int)= 0.00704792 Iteration 3 RMS(Cart)= 0.01770531 RMS(Int)= 0.00053767 Iteration 4 RMS(Cart)= 0.00030713 RMS(Int)= 0.00051320 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00051320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66861 -0.00058 0.00000 -0.01065 -0.01074 2.65787 R2 3.97895 -0.00120 0.00000 -0.01334 -0.01317 3.96578 R3 2.06316 -0.00022 0.00000 -0.00360 -0.00360 2.05956 R4 2.84931 0.00223 0.00000 0.00112 0.00112 2.85043 R5 2.65167 -0.00026 0.00000 0.01362 0.01345 2.66513 R6 2.05872 0.00002 0.00000 0.00100 0.00100 2.05973 R7 2.62794 -0.00242 0.00000 -0.00861 -0.00871 2.61923 R8 2.06043 0.00006 0.00000 -0.00060 -0.00060 2.05984 R9 5.08998 -0.00069 0.00000 0.14481 0.14479 5.23477 R10 2.06010 -0.00006 0.00000 -0.00043 -0.00043 2.05967 R11 2.76622 -0.00115 0.00000 -0.00542 -0.00542 2.76079 R12 2.36352 0.00101 0.00000 -0.00183 -0.00166 2.36186 R13 2.70847 0.00008 0.00000 -0.00353 -0.00353 2.70494 R14 2.78113 0.00053 0.00000 -0.00155 -0.00155 2.77959 R15 2.28972 0.00011 0.00000 0.00143 0.00143 2.29115 R16 2.55563 -0.00020 0.00000 -0.00189 -0.00189 2.55375 R17 2.71846 -0.00002 0.00000 -0.00163 -0.00163 2.71683 R18 2.06046 -0.00002 0.00000 -0.00011 -0.00011 2.06035 R19 2.06598 0.00002 0.00000 -0.00003 -0.00003 2.06594 R20 2.06599 0.00000 0.00000 0.00007 0.00007 2.06606 R21 2.30757 -0.00005 0.00000 0.00073 0.00073 2.30830 R22 2.56787 0.00010 0.00000 -0.00361 -0.00361 2.56426 R23 2.71311 0.00012 0.00000 0.00026 0.00026 2.71337 R24 2.06097 0.00000 0.00000 -0.00015 -0.00015 2.06081 R25 2.06599 -0.00001 0.00000 0.00023 0.00023 2.06621 R26 2.06744 0.00001 0.00000 -0.00005 -0.00005 2.06739 R27 2.66181 0.00015 0.00000 0.00156 0.00156 2.66337 R28 2.66440 -0.00005 0.00000 0.00123 0.00124 2.66563 R29 2.63028 -0.00029 0.00000 -0.00240 -0.00241 2.62787 R30 2.04872 0.00059 0.00000 0.00239 0.00239 2.05112 R31 2.63832 0.00025 0.00000 0.00145 0.00145 2.63977 R32 2.05254 0.00013 0.00000 0.00076 0.00076 2.05330 R33 2.64153 0.00033 0.00000 -0.00057 -0.00057 2.64097 R34 2.05373 -0.00001 0.00000 0.00003 0.00003 2.05376 R35 2.62879 0.00013 0.00000 0.00037 0.00037 2.62916 R36 2.05338 0.00001 0.00000 -0.00003 -0.00003 2.05335 R37 2.05133 0.00012 0.00000 -0.00027 -0.00027 2.05106 R38 2.64349 0.00131 0.00000 -0.00178 -0.00167 2.64181 R39 2.66137 -0.00013 0.00000 -0.00185 -0.00184 2.65953 R40 2.63781 -0.00002 0.00000 -0.00118 -0.00109 2.63672 R41 2.04399 -0.00057 0.00000 -0.00229 -0.00229 2.04171 R42 2.63304 -0.00000 0.00000 0.00220 0.00219 2.63523 R43 2.05330 -0.00004 0.00000 -0.00030 -0.00030 2.05299 R44 2.63904 -0.00053 0.00000 -0.00263 -0.00273 2.63631 R45 2.05381 0.00003 0.00000 0.00005 0.00005 2.05387 R46 2.63249 -0.00014 0.00000 -0.00034 -0.00043 2.63206 R47 2.05410 0.00005 0.00000 0.00035 0.00035 2.05445 R48 2.05543 -0.00002 0.00000 0.00307 0.00307 2.05851 A1 1.69366 -0.00105 0.00000 -0.02124 -0.02194 1.67171 A2 1.92513 0.00024 0.00000 0.03204 0.03162 1.95675 A3 2.30852 -0.00151 0.00000 -0.00088 -0.00046 2.30806 A4 1.76339 -0.00051 0.00000 -0.02708 -0.02631 1.73708 A5 1.79156 0.00257 0.00000 0.01784 0.01801 1.80957 A6 1.88349 0.00058 0.00000 -0.01451 -0.01470 1.86879 A7 2.27243 0.00036 0.00000 -0.00116 -0.00163 2.27080 A8 1.96472 0.00035 0.00000 -0.00218 -0.00220 1.96252 A9 1.96716 -0.00037 0.00000 -0.00760 -0.00770 1.95946 A10 2.27458 0.00019 0.00000 0.00607 0.00606 2.28064 A11 1.97491 0.00003 0.00000 -0.00626 -0.00679 1.96812 A12 1.99517 -0.00004 0.00000 -0.01059 -0.01088 1.98429 A13 1.46896 -0.00053 0.00000 -0.02164 -0.02212 1.44684 A14 2.00042 -0.00012 0.00000 -0.00523 -0.00619 1.99423 A15 2.26697 -0.00063 0.00000 0.01803 0.01823 2.28519 A16 1.65866 0.00017 0.00000 -0.03058 -0.03005 1.62860 A17 1.83506 0.00076 0.00000 0.00558 0.00561 1.84067 A18 1.97929 0.00062 0.00000 -0.00011 -0.00048 1.97881 A19 1.92157 -0.00049 0.00000 -0.01768 -0.01903 1.90255 A20 1.59282 -0.00132 0.00000 -0.02101 -0.02049 1.57232 A21 2.76860 0.00182 0.00000 0.03921 0.03970 2.80830 A22 2.04325 0.00014 0.00000 -0.01241 -0.01736 2.02589 A23 1.76522 0.00041 0.00000 0.00623 0.00321 1.76842 A24 2.46774 -0.00058 0.00000 -0.01106 -0.01398 2.45376 A25 2.19127 0.00035 0.00000 -0.00907 -0.00909 2.18218 A26 1.92536 0.00021 0.00000 0.00455 0.00453 1.92989 A27 2.16656 -0.00056 0.00000 0.00455 0.00453 2.17109 A28 2.00342 -0.00002 0.00000 -0.00144 -0.00144 2.00198 A29 1.83837 0.00001 0.00000 -0.00082 -0.00082 1.83755 A30 1.93086 0.00003 0.00000 0.00022 0.00022 1.93108 A31 1.93045 -0.00009 0.00000 -0.00148 -0.00148 1.92897 A32 1.93240 0.00000 0.00000 0.00026 0.00026 1.93266 A33 1.93030 0.00002 0.00000 0.00115 0.00115 1.93145 A34 1.90123 0.00003 0.00000 0.00063 0.00063 1.90186 A35 2.18194 -0.00032 0.00000 -0.01016 -0.01017 2.17177 A36 1.94473 0.00043 0.00000 0.00828 0.00827 1.95300 A37 2.15641 -0.00011 0.00000 0.00200 0.00199 2.15840 A38 2.00286 0.00023 0.00000 0.00055 0.00055 2.00342 A39 1.83823 0.00009 0.00000 0.00067 0.00067 1.83890 A40 1.93423 -0.00003 0.00000 -0.00099 -0.00099 1.93324 A41 1.93521 0.00000 0.00000 0.00106 0.00106 1.93627 A42 1.92949 -0.00002 0.00000 -0.00052 -0.00052 1.92897 A43 1.92786 -0.00004 0.00000 -0.00020 -0.00020 1.92766 A44 1.89871 -0.00001 0.00000 -0.00001 -0.00001 1.89870 A45 2.11446 -0.00074 0.00000 0.00002 -0.00003 2.11443 A46 2.09531 0.00029 0.00000 -0.00124 -0.00129 2.09402 A47 2.06574 0.00047 0.00000 -0.00090 -0.00095 2.06479 A48 2.10751 -0.00011 0.00000 0.00027 0.00026 2.10777 A49 2.07986 0.00013 0.00000 0.00065 0.00065 2.08051 A50 2.09535 -0.00002 0.00000 -0.00091 -0.00091 2.09444 A51 2.09808 -0.00012 0.00000 -0.00003 -0.00004 2.09803 A52 2.08790 0.00002 0.00000 0.00026 0.00026 2.08816 A53 2.09721 0.00010 0.00000 -0.00024 -0.00023 2.09697 A54 2.08982 0.00014 0.00000 0.00105 0.00104 2.09086 A55 2.09724 -0.00012 0.00000 -0.00088 -0.00088 2.09637 A56 2.09604 -0.00002 0.00000 -0.00019 -0.00018 2.09586 A57 2.09805 -0.00000 0.00000 -0.00136 -0.00136 2.09669 A58 2.09631 0.00008 0.00000 0.00018 0.00018 2.09649 A59 2.08878 -0.00008 0.00000 0.00113 0.00113 2.08991 A60 2.10673 -0.00038 0.00000 0.00081 0.00082 2.10754 A61 2.08412 0.00030 0.00000 -0.00079 -0.00080 2.08333 A62 2.09153 0.00009 0.00000 -0.00011 -0.00011 2.09141 A63 2.22214 0.00262 0.00000 0.02417 0.02378 2.24591 A64 2.00050 -0.00177 0.00000 -0.02199 -0.02239 1.97811 A65 2.05966 -0.00086 0.00000 -0.00047 -0.00050 2.05916 A66 2.10684 0.00004 0.00000 -0.00241 -0.00272 2.10412 A67 2.09461 0.00064 0.00000 0.00270 0.00193 2.09654 A68 2.08171 -0.00068 0.00000 0.00009 -0.00070 2.08102 A69 2.10715 0.00020 0.00000 0.00305 0.00322 2.11037 A70 2.07893 -0.00016 0.00000 -0.00185 -0.00196 2.07697 A71 2.09710 -0.00004 0.00000 -0.00116 -0.00126 2.09584 A72 2.08155 -0.00011 0.00000 -0.00111 -0.00117 2.08038 A73 2.10078 0.00018 0.00000 0.00215 0.00212 2.10290 A74 2.10080 -0.00006 0.00000 -0.00087 -0.00091 2.09990 A75 2.09394 0.00008 0.00000 -0.00258 -0.00269 2.09125 A76 2.10074 -0.00004 0.00000 0.00162 0.00163 2.10237 A77 2.08845 -0.00004 0.00000 0.00109 0.00110 2.08956 A78 2.11693 0.00065 0.00000 0.00407 0.00412 2.12105 A79 2.08092 -0.00024 0.00000 -0.00237 -0.00239 2.07853 A80 2.08534 -0.00040 0.00000 -0.00171 -0.00173 2.08361 D1 0.97167 0.00114 0.00000 0.06371 0.06316 1.03483 D2 -1.71582 0.00033 0.00000 0.09552 0.09549 -1.62033 D3 2.79650 0.00021 0.00000 0.03258 0.03168 2.82818 D4 0.10901 -0.00061 0.00000 0.06439 0.06401 0.17302 D5 -1.02201 -0.00067 0.00000 0.06054 0.06023 -0.96178 D6 2.57368 -0.00149 0.00000 0.09235 0.09256 2.66624 D7 -0.91108 -0.00027 0.00000 -0.12700 -0.12729 -1.03838 D8 2.33018 -0.00002 0.00000 -0.00391 -0.00395 2.32623 D9 -2.87197 -0.00014 0.00000 -0.14901 -0.14944 -3.02141 D10 0.36929 0.00012 0.00000 -0.02591 -0.02610 0.34320 D11 1.46681 -0.00136 0.00000 -0.13023 -0.13047 1.33634 D12 -1.57511 -0.00110 0.00000 -0.00714 -0.00713 -1.58224 D13 1.55443 0.00034 0.00000 -0.05160 -0.05183 1.50261 D14 -1.63364 0.00028 0.00000 -0.00687 -0.00705 -1.64070 D15 -0.39937 0.00006 0.00000 -0.03869 -0.03827 -0.43764 D16 2.69574 0.00000 0.00000 0.00604 0.00650 2.70224 D17 -2.25262 -0.00060 0.00000 -0.01130 -0.01156 -2.26418 D18 0.84249 -0.00066 0.00000 0.03343 0.03321 0.87570 D19 0.25177 -0.00026 0.00000 -0.00340 -0.00329 0.24847 D20 -2.57342 -0.00100 0.00000 0.04200 0.04256 -2.53086 D21 2.93876 0.00070 0.00000 -0.03414 -0.03446 2.90430 D22 0.11357 -0.00004 0.00000 0.01126 0.01139 0.12497 D23 -1.01535 -0.00064 0.00000 0.00804 0.00918 -1.00616 D24 -2.63637 -0.00059 0.00000 0.05116 0.05170 -2.58467 D25 0.81514 -0.00017 0.00000 -0.00068 -0.00032 0.81482 D26 1.80691 0.00012 0.00000 -0.03711 -0.03638 1.77053 D27 0.18589 0.00017 0.00000 0.00601 0.00614 0.19203 D28 -2.64579 0.00059 0.00000 -0.04583 -0.04588 -2.69167 D29 0.66350 0.00038 0.00000 -0.08216 -0.08259 0.58091 D30 -2.46585 0.00010 0.00000 -0.09911 -0.09814 -2.56398 D31 2.65820 0.00022 0.00000 -0.08631 -0.08672 2.57148 D32 -0.47115 -0.00006 0.00000 -0.10325 -0.10226 -0.57342 D33 -1.60200 0.00110 0.00000 -0.09565 -0.09621 -1.69820 D34 1.55184 0.00083 0.00000 -0.11260 -0.11175 1.44009 D35 0.37399 -0.00028 0.00000 -0.01575 -0.01542 0.35858 D36 -2.90266 -0.00009 0.00000 -0.03435 -0.03402 -2.93667 D37 2.03381 -0.00057 0.00000 -0.03386 -0.03428 1.99953 D38 -1.24284 -0.00037 0.00000 -0.05246 -0.05288 -1.29573 D39 -2.46068 0.00024 0.00000 -0.06632 -0.06623 -2.52691 D40 0.54585 0.00043 0.00000 -0.08492 -0.08483 0.46102 D41 0.17976 0.00026 0.00000 0.12271 0.12170 0.30146 D42 -3.11893 -0.00002 0.00000 -0.06989 -0.06981 3.09445 D43 -2.99543 0.00086 0.00000 0.16585 0.16540 -2.83003 D44 -0.01093 0.00058 0.00000 -0.02676 -0.02612 -0.03705 D45 -1.64158 0.00053 0.00000 0.03800 0.03840 -1.60318 D46 1.48498 0.00031 0.00000 0.04713 0.04751 1.53249 D47 1.53157 -0.00003 0.00000 -0.00232 -0.00270 1.52887 D48 -1.62506 -0.00025 0.00000 0.00680 0.00640 -1.61866 D49 0.95688 -0.00091 0.00000 -0.51378 -0.51391 0.44297 D50 -2.18701 -0.00059 0.00000 -0.50402 -0.50418 -2.69120 D51 -2.04224 -0.00066 0.00000 -0.33828 -0.33812 -2.38036 D52 1.09705 -0.00034 0.00000 -0.32852 -0.32839 0.76866 D53 -3.11658 -0.00014 0.00000 0.01038 0.01035 -3.10623 D54 0.02275 0.00018 0.00000 0.01995 0.01998 0.04273 D55 -3.11154 -0.00005 0.00000 0.00384 0.00384 -3.10771 D56 -1.02271 -0.00003 0.00000 0.00378 0.00378 -1.01894 D57 1.08553 -0.00003 0.00000 0.00373 0.00373 1.08926 D58 3.11319 0.00016 0.00000 -0.00610 -0.00612 3.10706 D59 -0.04318 -0.00006 0.00000 0.00275 0.00277 -0.04040 D60 -3.10131 -0.00005 0.00000 -0.00563 -0.00563 -3.10695 D61 -1.01425 -0.00003 0.00000 -0.00639 -0.00639 -1.02064 D62 1.09623 -0.00006 0.00000 -0.00635 -0.00635 1.08988 D63 3.02114 0.00017 0.00000 -0.00494 -0.00495 3.01619 D64 -0.08806 0.00000 0.00000 -0.00494 -0.00495 -0.09301 D65 0.01238 -0.00001 0.00000 0.01338 0.01338 0.02575 D66 -3.09682 -0.00018 0.00000 0.01338 0.01338 -3.08345 D67 -3.04174 -0.00005 0.00000 0.00751 0.00750 -3.03424 D68 0.14313 -0.00027 0.00000 0.00995 0.00995 0.15308 D69 -0.03148 0.00005 0.00000 -0.01051 -0.01050 -0.04198 D70 -3.12979 -0.00017 0.00000 -0.00806 -0.00806 -3.13785 D71 0.00843 -0.00002 0.00000 -0.00931 -0.00931 -0.00088 D72 -3.13082 -0.00011 0.00000 -0.00530 -0.00530 -3.13612 D73 3.11734 0.00015 0.00000 -0.00928 -0.00928 3.10806 D74 -0.02191 0.00006 0.00000 -0.00527 -0.00527 -0.02718 D75 -0.01059 0.00003 0.00000 0.00201 0.00201 -0.00858 D76 -3.13889 -0.00004 0.00000 0.00366 0.00366 -3.13523 D77 3.12865 0.00012 0.00000 -0.00202 -0.00202 3.12662 D78 0.00034 0.00004 0.00000 -0.00037 -0.00037 -0.00002 D79 -0.00845 0.00000 0.00000 0.00088 0.00088 -0.00757 D80 -3.13948 0.00001 0.00000 0.00535 0.00535 -3.13412 D81 3.11986 0.00007 0.00000 -0.00078 -0.00078 3.11908 D82 -0.01116 0.00008 0.00000 0.00370 0.00370 -0.00747 D83 0.02982 -0.00005 0.00000 0.00351 0.00351 0.03333 D84 3.12795 0.00018 0.00000 0.00104 0.00104 3.12899 D85 -3.12230 -0.00006 0.00000 -0.00095 -0.00095 -3.12325 D86 -0.02416 0.00017 0.00000 -0.00342 -0.00343 -0.02759 D87 3.11326 -0.00027 0.00000 0.03045 0.03098 -3.13895 D88 -0.02142 -0.00007 0.00000 -0.03574 -0.03537 -0.05679 D89 0.01953 -0.00020 0.00000 -0.01514 -0.01511 0.00442 D90 -3.11515 0.00001 0.00000 -0.08133 -0.08146 3.08658 D91 -3.12781 -0.00002 0.00000 -0.01609 -0.01548 3.13990 D92 0.01374 0.00012 0.00000 -0.01536 -0.01484 -0.00110 D93 -0.02809 0.00003 0.00000 0.02497 0.02488 -0.00321 D94 3.11346 0.00017 0.00000 0.02570 0.02552 3.13899 D95 -0.00255 0.00021 0.00000 -0.00506 -0.00496 -0.00750 D96 -3.13931 0.00006 0.00000 -0.01337 -0.01337 3.13051 D97 3.13218 0.00001 0.00000 0.06066 0.06081 -3.09019 D98 -0.00458 -0.00014 0.00000 0.05234 0.05240 0.04782 D99 -0.00666 -0.00007 0.00000 0.01583 0.01576 0.00909 D100 -3.13690 -0.00011 0.00000 -0.00141 -0.00148 -3.13838 D101 3.13005 0.00008 0.00000 0.02423 0.02425 -3.12888 D102 -0.00019 0.00004 0.00000 0.00699 0.00702 0.00683 D103 -0.00171 -0.00008 0.00000 -0.00601 -0.00605 -0.00776 D104 -3.13256 -0.00001 0.00000 -0.01928 -0.01920 3.13142 D105 3.12853 -0.00005 0.00000 0.01125 0.01117 3.13971 D106 -0.00232 0.00003 0.00000 -0.00203 -0.00198 -0.00430 D107 0.01946 0.00012 0.00000 -0.01464 -0.01451 0.00495 D108 -3.12209 -0.00002 0.00000 -0.01538 -0.01515 -3.13724 D109 -3.13280 0.00004 0.00000 -0.00146 -0.00145 -3.13425 D110 0.00883 -0.00010 0.00000 -0.00220 -0.00209 0.00674 Item Value Threshold Converged? Maximum Force 0.002623 0.000450 NO RMS Force 0.000543 0.000300 NO Maximum Displacement 1.193720 0.001800 NO RMS Displacement 0.181047 0.001200 NO Predicted change in Energy=-1.403392D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151135 -0.168487 -0.207734 2 6 0 0.072154 -0.553847 1.142622 3 6 0 1.070042 -0.583740 2.138784 4 6 0 2.332742 -0.013019 2.169876 5 6 0 2.691890 -1.514063 -0.130441 6 6 0 1.606293 -1.581568 -0.746094 7 6 0 1.036532 -2.123638 -1.989098 8 8 0 0.268995 -1.532911 -2.718415 9 8 0 1.479871 -3.381731 -2.205647 10 6 0 1.012090 -3.982054 -3.425373 11 1 0 1.427138 -4.990251 -3.427097 12 1 0 -0.080533 -4.013282 -3.445249 13 1 0 1.367280 -3.417122 -4.291409 14 6 0 4.072193 -1.696736 0.201640 15 8 0 4.975707 -0.965932 -0.174719 16 8 0 4.262556 -2.780498 0.995699 17 6 0 5.632898 -3.048011 1.330782 18 1 0 5.610926 -3.957048 1.932809 19 1 0 6.230120 -3.200688 0.427717 20 1 0 6.064136 -2.221132 1.902775 21 1 0 3.069074 -0.585245 2.734070 22 6 0 2.782630 1.334678 1.829752 23 6 0 1.881436 2.417843 1.798294 24 6 0 2.338937 3.718914 1.620250 25 6 0 3.705053 3.969290 1.470656 26 6 0 4.613996 2.908469 1.510650 27 6 0 4.161151 1.607801 1.707861 28 1 0 4.870193 0.786244 1.726346 29 1 0 5.678371 3.098022 1.401818 30 1 0 4.061436 4.987330 1.337523 31 1 0 1.628510 4.540885 1.604013 32 1 0 0.822539 2.230216 1.945381 33 1 0 0.947798 -1.414792 2.833443 34 1 0 -0.710558 -1.291400 1.319789 35 1 0 -0.689354 -0.543761 -0.791320 36 6 0 0.621874 1.100066 -0.874369 37 6 0 1.919400 1.459973 -1.250221 38 6 0 2.165760 2.690697 -1.859700 39 6 0 1.126221 3.584254 -2.115728 40 6 0 -0.173827 3.240209 -1.744593 41 6 0 -0.417975 2.011929 -1.134936 42 1 0 -1.436420 1.748862 -0.851787 43 1 0 -0.998248 3.925338 -1.925863 44 1 0 1.325621 4.539862 -2.593554 45 1 0 3.185296 2.948953 -2.131933 46 1 0 2.750591 0.808889 -1.021031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406485 0.000000 3 C 2.554011 1.410324 0.000000 4 C 3.230573 2.541260 1.386037 0.000000 5 C 2.876106 3.066875 2.940285 2.770122 0.000000 6 C 2.098598 2.641408 3.099314 3.389830 1.249842 7 C 2.789229 3.633447 4.405884 4.840654 2.562498 8 O 2.859906 3.988097 5.013480 5.519466 3.545192 9 O 4.010254 4.603205 5.183704 5.587558 3.043625 10 C 5.063373 5.788149 6.520103 6.985998 4.446267 11 H 5.936488 6.511527 7.108016 7.544472 4.954939 12 H 5.031663 5.748005 6.653346 7.304494 4.992032 13 H 5.358082 6.277291 7.033050 7.366698 4.763390 14 C 4.228218 4.265203 3.742219 3.120024 1.431392 15 O 4.890143 5.094118 4.555501 3.659294 2.349091 16 O 5.017433 4.747529 4.040363 3.572368 2.310636 17 C 6.380314 6.097387 5.248347 4.561391 3.624596 18 H 6.981721 6.548600 5.660499 5.134010 4.329659 19 H 6.822910 6.740727 6.033454 5.327843 3.959206 20 H 6.605390 6.265901 5.260962 4.344008 4.000744 21 H 4.164404 3.393409 2.085784 1.089928 3.034863 22 C 3.651796 3.374219 2.590132 1.460948 3.459178 23 C 3.702322 3.540388 3.127906 2.500168 4.453845 24 C 4.820776 4.860341 4.515729 3.772194 5.529335 25 C 5.706883 5.810708 5.302807 4.269769 5.801480 26 C 5.686618 5.722885 5.014947 3.764810 5.093767 27 C 4.785909 4.659626 3.813594 2.486684 3.909491 28 H 5.188611 5.015751 4.060555 2.697072 3.672067 29 H 6.618993 6.695745 5.944340 4.632680 5.704228 30 H 6.652872 6.830592 6.373953 5.355808 6.804313 31 H 5.257684 5.347094 5.182630 4.642649 6.387606 32 H 3.292485 2.993076 2.831433 2.713524 4.671524 33 H 3.381820 2.089702 1.090019 2.079269 3.440395 34 H 2.082493 1.089960 2.083764 3.408604 3.705320 35 H 1.089874 2.078491 3.417979 4.264203 3.579254 36 C 1.508384 2.665684 3.480683 3.665167 3.416440 37 C 2.620195 3.632284 4.047657 3.746681 3.270404 38 C 3.868157 4.891236 5.283031 4.855455 4.576807 39 C 4.321377 5.371386 5.956191 5.723851 5.690828 40 C 3.753231 4.774031 5.590207 5.673574 5.781083 41 C 2.436761 3.465646 4.434968 4.752750 4.807587 42 H 2.571257 3.399401 4.546086 5.142105 5.311305 43 H 4.586115 5.533937 6.413343 6.586442 6.813791 44 H 5.407412 6.440191 6.979374 6.665830 6.677098 45 H 4.756796 5.716989 5.932390 5.292040 4.916090 46 H 2.893766 3.703035 3.840325 3.321448 2.488515 6 7 8 9 10 6 C 0.000000 7 C 1.470894 0.000000 8 O 2.383440 1.212425 0.000000 9 O 2.320962 1.351385 2.268764 0.000000 10 C 3.646087 2.348871 2.655237 1.437686 0.000000 11 H 4.340391 3.230771 3.714394 2.020410 1.090288 12 H 4.005504 2.634192 2.608198 2.090534 1.093250 13 H 3.999456 2.661416 2.689013 2.089099 1.093310 14 C 2.644263 3.767867 4.797695 3.918465 5.267080 15 O 3.472524 4.488803 5.380055 4.709737 5.947605 16 O 3.395145 4.443840 5.594609 4.284091 5.617397 17 C 4.762081 5.744793 6.889338 5.464918 6.696664 18 H 5.371825 6.298240 7.486424 5.875663 7.061164 19 H 5.037773 5.828755 6.943676 5.434358 6.533351 20 H 5.224740 6.358693 7.443971 6.264312 7.550707 21 H 3.904347 5.367140 6.202266 5.894633 7.328591 22 C 4.064878 5.439892 5.935255 6.342408 7.682369 23 C 4.748146 5.973545 6.213620 7.058885 8.306693 24 C 5.850765 6.989926 7.119714 8.111389 9.301814 25 C 6.334887 7.497644 7.721983 8.514937 9.718386 26 C 5.856586 7.097083 7.515975 7.949857 9.209634 27 C 4.766683 6.111823 6.678687 6.884783 8.216639 28 H 4.729961 6.080205 6.804807 6.657843 8.010109 29 H 6.564594 7.765997 8.226980 8.522230 9.757225 30 H 7.315709 8.413222 8.564273 9.447735 10.603468 31 H 6.558042 7.594521 7.577774 8.792238 9.915402 32 H 4.731596 5.872134 6.018183 7.011210 8.214209 33 H 3.643421 4.875165 5.594448 5.435474 6.765187 34 H 3.117670 3.833233 4.162324 4.647167 5.720464 35 H 2.519739 2.628567 2.368659 3.841866 4.653495 36 C 2.859492 3.436106 3.233820 4.753416 5.699810 37 C 3.098895 3.763996 3.719783 4.954606 5.930443 38 C 4.450323 4.946688 4.708925 6.120826 6.950389 39 C 5.365826 5.710001 5.223356 6.975536 7.679663 40 C 5.235968 5.504144 4.891533 6.840861 7.509495 41 C 4.142714 4.466329 3.942743 5.817199 6.574117 42 H 4.512320 4.733415 4.142798 6.054806 6.742548 43 H 6.204958 6.382353 5.659198 7.720920 8.295592 44 H 6.400296 6.697102 6.165276 7.932585 8.568156 45 H 4.993938 5.510787 5.379208 6.556789 7.377986 46 H 2.664450 3.531978 3.810965 4.536446 5.635280 11 12 13 14 15 11 H 0.000000 12 H 1.796627 0.000000 13 H 1.795927 1.779763 0.000000 14 C 5.568778 5.992605 5.519400 0.000000 15 O 6.274189 6.748946 5.998017 1.221498 0.000000 16 O 5.699450 6.332788 6.061471 1.356948 2.274008 17 C 6.640642 7.509029 7.066878 2.353020 2.652072 18 H 6.877513 7.830669 7.552546 3.236303 3.713752 19 H 6.413327 7.448793 6.779691 2.640006 2.632606 20 H 7.587971 8.340870 7.865034 2.671458 2.660110 21 H 7.749840 7.736630 7.763568 2.941915 3.498747 22 C 8.335259 8.038906 7.877273 3.674669 3.757698 23 C 9.076946 8.526631 8.449595 4.927320 4.991716 24 C 10.107257 9.555102 9.317448 5.860538 5.667650 25 C 10.461847 10.110304 9.655343 5.817993 5.355207 26 C 9.845161 9.721635 9.177045 4.818192 4.240553 27 C 8.796415 8.725996 8.309441 3.632710 3.291157 28 H 8.472337 8.619196 8.133392 3.021047 2.587529 29 H 10.334968 10.355176 9.666718 5.197109 4.415306 30 H 11.366320 11.001901 10.467958 6.779903 6.210000 31 H 10.779386 10.079169 9.907276 6.844426 6.685257 32 H 9.020211 8.297934 8.431294 5.387193 5.653229 33 H 7.225513 6.872525 7.412747 4.094842 5.047234 34 H 6.386248 5.523691 6.349933 4.928414 5.888387 35 H 5.585529 4.410395 4.973588 4.998765 5.714135 36 C 6.652580 5.766206 5.712861 4.569967 4.869673 37 C 6.825430 6.226909 5.774055 4.087448 4.047559 38 C 7.873961 7.245905 6.622404 5.208952 4.909776 39 C 8.679423 7.806820 7.335596 6.475941 6.268194 40 C 8.551864 7.450777 7.292554 6.796318 6.831825 41 C 7.595325 6.461778 6.528786 5.975136 6.235501 42 H 7.761947 6.462723 6.810222 6.582300 6.995992 43 H 9.360765 8.134643 8.068658 7.864055 7.917017 44 H 9.567035 8.709703 8.136218 7.365591 7.034747 45 H 8.234047 7.801484 6.963866 5.273953 4.728910 46 H 6.416440 6.094705 5.519791 3.085404 2.969407 16 17 18 19 20 16 O 0.000000 17 C 1.435855 0.000000 18 H 2.020036 1.090536 0.000000 19 H 2.090567 1.093394 1.794654 0.000000 20 H 2.093171 1.094016 1.794354 1.778448 0.000000 21 H 3.043923 3.821993 4.297917 4.706593 3.512488 22 C 4.452021 5.251757 6.001020 5.866893 4.839152 23 C 5.773788 6.645870 7.386909 7.235843 6.247078 24 C 6.806815 7.531616 8.350090 8.027723 7.017198 25 C 6.789405 7.278644 8.165339 7.672827 6.638774 26 C 5.723026 6.045673 6.950354 6.411428 5.345042 27 C 4.446867 4.897429 5.754997 5.388968 4.280195 28 H 3.691167 3.929339 4.805219 4.408114 3.240515 29 H 6.060235 6.146611 7.075345 6.397425 5.356600 30 H 7.777945 8.187566 9.097097 8.519071 7.502815 31 H 7.804543 8.584936 9.390560 9.082425 8.092522 32 H 6.151655 7.167773 7.823749 7.812807 6.876820 33 H 4.028657 5.184164 5.386926 6.072880 5.262436 34 H 5.201376 6.582191 6.887861 7.253563 6.862999 35 H 5.719951 7.123584 7.665829 7.511619 7.461993 36 C 5.640079 6.868740 7.638409 7.186399 6.954214 37 C 5.340050 6.385418 7.287192 6.566548 6.377362 38 C 6.517962 7.425159 8.393141 7.513968 7.312976 39 C 7.747751 8.727858 9.663047 8.863089 8.615908 40 C 7.964898 9.094927 9.939173 9.338877 9.057688 41 C 7.029533 8.264128 9.021496 8.591300 8.316505 42 H 7.510435 8.817531 9.485592 9.214717 8.922264 43 H 9.009984 10.159007 10.986471 10.419640 10.115079 44 H 8.665795 9.567072 10.537993 9.648747 9.401146 45 H 6.615828 7.344708 8.372495 7.323992 7.162148 46 H 4.385994 5.358582 6.294510 5.502973 5.358102 21 22 23 24 25 21 H 0.000000 22 C 2.141481 0.000000 23 C 3.362245 1.409393 0.000000 24 C 4.505494 2.434202 1.390609 0.000000 25 C 4.769116 2.814426 2.416592 1.396904 0.000000 26 C 4.011182 2.435682 2.791118 2.417587 1.397540 27 C 2.656160 1.410593 2.421042 2.790150 2.416799 28 H 2.478007 2.160877 3.405871 3.875444 3.399222 29 H 4.706355 3.417283 3.877699 3.403681 2.158200 30 H 5.829984 3.901218 3.401025 2.157734 1.086802 31 H 5.443295 3.415072 2.146864 1.086557 2.157902 32 H 3.687244 2.158082 1.085404 2.149743 3.399799 33 H 2.279876 3.454502 4.078272 5.455460 6.200643 34 H 4.096885 4.399854 4.550372 5.873070 6.869880 35 H 5.153239 4.738483 4.699591 5.758177 6.692905 36 C 4.674387 3.469320 3.235144 4.003722 4.820537 37 C 4.623769 3.201109 3.195684 3.676741 4.109550 38 C 5.714061 3.978866 3.679159 3.632804 3.885292 39 C 6.684306 4.834367 4.153364 3.930183 4.434048 40 C 6.723758 5.014741 4.177611 4.226737 5.090687 41 C 5.820140 4.414966 3.749120 4.255045 5.255448 42 H 6.213364 5.016232 4.298678 4.923960 6.062902 43 H 7.655288 5.925471 4.943123 4.873841 5.801665 44 H 7.595389 5.653470 4.909199 4.410999 4.743950 45 H 6.015151 4.296856 4.174783 3.922759 3.780196 46 H 4.018187 2.899042 3.360470 3.951464 4.136138 26 27 28 29 30 26 C 0.000000 27 C 1.391294 0.000000 28 H 2.148488 1.085375 0.000000 29 H 1.086586 2.148575 2.470382 0.000000 30 H 2.157999 3.401222 4.295858 2.487589 0.000000 31 H 3.403914 3.876601 4.961936 4.303965 2.487862 32 H 3.876102 3.404431 4.303084 4.962626 4.296699 33 H 5.820771 4.552872 4.631998 6.692784 7.274591 34 H 6.784262 5.682387 5.968809 7.751914 7.886361 35 H 6.733682 5.865366 6.246288 7.656393 7.595718 36 C 4.989557 4.410463 4.991033 5.894151 5.642151 37 C 4.120849 3.714505 4.245120 4.883276 4.871035 38 C 4.171396 4.228681 4.878588 4.810598 4.369249 39 C 5.076601 5.266593 6.050431 5.773355 4.744370 40 C 5.799130 5.777216 6.596325 6.645927 5.521713 41 C 5.755315 5.404925 6.136282 6.691798 5.918715 42 H 6.597979 6.156662 6.880899 7.584142 6.745900 43 H 6.658898 6.722672 7.591518 7.505675 6.113747 44 H 5.506301 5.927849 6.731655 6.081804 4.810226 45 H 3.912957 4.182702 4.733129 4.327244 4.118218 46 H 3.780202 3.174082 3.470059 4.436466 4.973978 31 32 33 34 35 31 H 0.000000 32 H 2.470893 0.000000 33 H 6.119228 3.753722 0.000000 34 H 6.290276 3.891469 2.248671 0.000000 35 H 6.079781 4.179748 4.071593 2.239686 0.000000 36 C 4.358317 3.044421 4.492061 3.508393 2.104372 37 C 4.209904 3.465292 5.087691 4.592569 3.321315 38 C 3.963476 4.061395 6.353272 5.851449 4.444641 39 C 3.873488 4.291649 7.036803 6.240877 4.700093 40 C 4.019121 3.953320 6.624612 5.496726 3.936105 41 C 4.252712 3.327894 5.418098 4.125926 2.592926 42 H 4.818728 3.627498 5.410556 3.806023 2.412029 43 H 4.442834 4.601656 7.413169 6.150722 4.621195 44 H 4.208481 5.117567 8.065541 7.311902 5.757725 45 H 4.349151 4.766937 6.978798 6.713618 5.386019 46 H 4.698693 3.812762 4.801228 4.676559 3.703464 36 37 38 39 40 36 C 0.000000 37 C 1.397988 0.000000 38 C 2.425813 1.395292 0.000000 39 C 2.822504 2.427098 1.394502 0.000000 40 C 2.443490 2.791996 2.406009 1.395075 0.000000 41 C 1.407365 2.404427 2.767977 2.412199 1.392825 42 H 2.158245 3.391715 3.857285 3.396078 2.148339 43 H 3.422367 3.879070 3.397008 2.160036 1.087166 44 H 3.909355 3.412160 2.159581 1.086860 2.158281 45 H 3.401614 2.144055 1.086397 2.154915 3.393902 46 H 2.153538 1.080424 2.141633 3.396997 3.871314 41 42 43 44 45 41 C 0.000000 42 H 1.089315 0.000000 43 H 2.150213 2.466309 0.000000 44 H 3.399727 4.295615 2.494758 0.000000 45 H 3.854293 4.943607 4.300910 2.490477 0.000000 46 H 3.391178 4.294560 4.958302 4.292264 2.450091 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.341018 1.513930 1.327809 2 6 0 -0.303153 0.660981 2.445505 3 6 0 -0.012580 -0.716637 2.527673 4 6 0 0.564940 -1.574605 1.604927 5 6 0 -1.552168 -0.744871 0.022849 6 6 0 -1.822650 0.444435 0.295789 7 6 0 -2.724712 1.529111 -0.120491 8 8 0 -2.395840 2.685126 -0.280007 9 8 0 -3.980918 1.061972 -0.293609 10 6 0 -4.929563 2.042662 -0.746666 11 1 0 -5.883355 1.517073 -0.799251 12 1 0 -4.986132 2.877818 -0.043453 13 1 0 -4.645082 2.425190 -1.730571 14 6 0 -1.600003 -2.035675 -0.593933 15 8 0 -0.999440 -2.336320 -1.614225 16 8 0 -2.390407 -2.896885 0.095187 17 6 0 -2.518410 -4.199780 -0.494524 18 1 0 -3.204128 -4.744807 0.155096 19 1 0 -2.924616 -4.128763 -1.507176 20 1 0 -1.549583 -4.706076 -0.538222 21 1 0 0.203373 -2.601307 1.660565 22 6 0 1.755900 -1.423754 0.772325 23 6 0 2.761910 -0.492931 1.100805 24 6 0 3.957387 -0.457510 0.391316 25 6 0 4.177044 -1.349880 -0.660714 26 6 0 3.195055 -2.287157 -0.992871 27 6 0 2.005825 -2.337836 -0.272551 28 1 0 1.241655 -3.059896 -0.542202 29 1 0 3.363257 -2.988339 -1.805717 30 1 0 5.114291 -1.324762 -1.210328 31 1 0 4.722603 0.264302 0.663416 32 1 0 2.607172 0.180926 1.937510 33 1 0 -0.597956 -1.226253 3.293028 34 1 0 -0.967851 0.991237 3.243703 35 1 0 -0.890588 2.432819 1.531375 36 6 0 0.676533 1.833529 0.261193 37 6 0 0.931153 1.155627 -0.934628 38 6 0 1.925584 1.602406 -1.805452 39 6 0 2.680549 2.736837 -1.509255 40 6 0 2.439582 3.422889 -0.318666 41 6 0 1.447577 2.974833 0.550318 42 1 0 1.262672 3.518313 1.476087 43 1 0 3.022454 4.304211 -0.062813 44 1 0 3.451456 3.080415 -2.194033 45 1 0 2.109212 1.050362 -2.722942 46 1 0 0.395302 0.246783 -1.167398 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2559755 0.1944682 0.1370098 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2307.4937568312 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.27D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999083 0.006270 -0.004147 -0.042154 Ang= 4.91 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.11765221 A.U. after 16 cycles NFock= 16 Conv=0.45D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.001033565 -0.000460871 -0.003383519 2 6 0.002606703 -0.002804213 0.001525572 3 6 0.002009938 -0.001927643 -0.004142752 4 6 0.001765874 0.000129813 -0.001467077 5 6 0.003297832 -0.006016131 0.002659672 6 6 0.000259150 0.007102918 -0.003434017 7 6 -0.001701946 -0.000708810 0.003334327 8 8 -0.000668260 -0.003061355 -0.004516375 9 8 0.000204192 0.001442715 -0.001060501 10 6 -0.000145325 -0.000271955 -0.000121328 11 1 0.000003365 -0.000005967 -0.000178786 12 1 -0.000010188 -0.000057189 0.000027157 13 1 0.000013081 -0.000101457 -0.000083418 14 6 -0.002717071 0.000819345 -0.001028588 15 8 0.000904199 0.000852487 -0.000402902 16 8 0.000027551 -0.000575202 0.001057402 17 6 0.000048110 -0.000003216 -0.000021782 18 1 -0.000060720 0.000011378 0.000064964 19 1 -0.000047461 0.000012594 0.000065943 20 1 0.000006041 -0.000027106 0.000050575 21 1 -0.000426599 0.000918228 0.002037844 22 6 -0.001442920 0.000615922 0.003194412 23 6 -0.000749193 -0.000266872 -0.000018326 24 6 -0.000159565 0.000434203 0.000336308 25 6 -0.000007872 0.000175282 -0.000077687 26 6 -0.000137813 0.000048233 0.000226784 27 6 -0.000490316 -0.000836304 -0.001729223 28 1 0.000186608 0.000138683 0.000530522 29 1 -0.000007494 -0.000136928 -0.000086298 30 1 -0.000021725 -0.000002791 -0.000114629 31 1 0.000109354 -0.000135154 -0.000023190 32 1 0.000272060 -0.000060461 -0.000457540 33 1 -0.001304277 0.000657853 0.001235935 34 1 -0.001915128 0.002498954 0.001041113 35 1 0.000174304 -0.001515389 0.002891905 36 6 -0.002466200 0.003007115 0.005708427 37 6 0.000252219 0.001042807 0.003710867 38 6 0.000019387 0.000514159 -0.002237569 39 6 0.001128905 -0.000227392 0.000044798 40 6 -0.000346741 -0.000068281 0.000901808 41 6 -0.001977535 0.000126921 -0.002458665 42 1 0.001010316 0.000291803 -0.000617880 43 1 0.000025719 -0.000125096 -0.000182153 44 1 0.000219479 -0.000097268 -0.000147934 45 1 0.000132107 0.000027326 -0.000011656 46 1 0.001094288 -0.001375686 -0.002642541 ------------------------------------------------------------------- Cartesian Forces: Max 0.007102918 RMS 0.001654029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007144562 RMS 0.001098758 Search for a saddle point. Step number 27 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02635 0.00101 0.00468 0.00723 0.01110 Eigenvalues --- 0.01182 0.01206 0.01547 0.01650 0.01720 Eigenvalues --- 0.01765 0.01921 0.01941 0.02082 0.02097 Eigenvalues --- 0.02119 0.02130 0.02132 0.02138 0.02150 Eigenvalues --- 0.02151 0.02152 0.02155 0.02159 0.02160 Eigenvalues --- 0.02169 0.02188 0.02282 0.02296 0.02385 Eigenvalues --- 0.02483 0.02869 0.03850 0.04598 0.04983 Eigenvalues --- 0.05406 0.05763 0.06268 0.06938 0.07507 Eigenvalues --- 0.07866 0.08918 0.09509 0.10163 0.10172 Eigenvalues --- 0.10637 0.10643 0.14584 0.15391 0.15767 Eigenvalues --- 0.15993 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16005 0.16007 0.16020 0.16024 0.16072 Eigenvalues --- 0.16097 0.18683 0.20210 0.21929 0.22001 Eigenvalues --- 0.22008 0.22025 0.22056 0.23114 0.23485 Eigenvalues --- 0.24112 0.24911 0.25002 0.25008 0.25013 Eigenvalues --- 0.25062 0.25141 0.25802 0.29918 0.31473 Eigenvalues --- 0.31612 0.32551 0.33348 0.34423 0.34441 Eigenvalues --- 0.34443 0.34452 0.34455 0.34487 0.34755 Eigenvalues --- 0.34760 0.34777 0.34778 0.34873 0.34963 Eigenvalues --- 0.35149 0.35153 0.35160 0.35175 0.35181 Eigenvalues --- 0.35182 0.35188 0.35253 0.35503 0.36750 Eigenvalues --- 0.37625 0.39798 0.40043 0.41581 0.41756 Eigenvalues --- 0.42022 0.42079 0.45022 0.45344 0.45687 Eigenvalues --- 0.45933 0.46391 0.46407 0.46461 0.46740 Eigenvalues --- 0.47821 0.54143 0.55219 0.60035 0.65448 Eigenvalues --- 0.96768 0.97839 Eigenvectors required to have negative eigenvalues: R9 R2 D14 D25 D5 1 -0.56860 -0.54116 0.21542 0.17443 -0.16005 D13 D28 D6 D16 D40 1 0.15832 0.12649 -0.12133 0.12028 0.11709 RFO step: Lambda0=9.140230024D-05 Lambda=-2.12250764D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05822218 RMS(Int)= 0.00080155 Iteration 2 RMS(Cart)= 0.00167884 RMS(Int)= 0.00014794 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00014794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65787 0.00046 0.00000 0.00410 0.00418 2.66205 R2 3.96578 0.00077 0.00000 -0.01698 -0.01701 3.94876 R3 2.05956 -0.00116 0.00000 -0.00211 -0.00211 2.05745 R4 2.85043 0.00142 0.00000 0.00323 0.00323 2.85366 R5 2.66513 -0.00231 0.00000 -0.00676 -0.00677 2.65836 R6 2.05973 -0.00015 0.00000 -0.00047 -0.00047 2.05926 R7 2.61923 -0.00114 0.00000 0.00334 0.00322 2.62245 R8 2.05984 0.00043 0.00000 0.00121 0.00121 2.06105 R9 5.23477 0.00145 0.00000 -0.00402 -0.00399 5.23078 R10 2.05967 0.00028 0.00000 0.00086 0.00086 2.06052 R11 2.76079 -0.00120 0.00000 -0.00096 -0.00096 2.75984 R12 2.36186 0.00356 0.00000 0.00654 0.00658 2.36844 R13 2.70494 -0.00196 0.00000 -0.00548 -0.00548 2.69946 R14 2.77959 0.00411 0.00000 0.01138 0.01138 2.79097 R15 2.29115 0.00165 0.00000 0.00169 0.00169 2.29284 R16 2.55375 -0.00069 0.00000 -0.00092 -0.00092 2.55283 R17 2.71683 0.00053 0.00000 0.00102 0.00102 2.71785 R18 2.06035 0.00001 0.00000 0.00004 0.00004 2.06039 R19 2.06594 0.00001 0.00000 0.00003 0.00003 2.06597 R20 2.06606 0.00002 0.00000 0.00007 0.00007 2.06612 R21 2.30830 0.00130 0.00000 0.00118 0.00118 2.30948 R22 2.56426 0.00117 0.00000 0.00241 0.00241 2.56667 R23 2.71337 -0.00001 0.00000 -0.00039 -0.00039 2.71298 R24 2.06081 0.00003 0.00000 0.00008 0.00008 2.06090 R25 2.06621 -0.00008 0.00000 -0.00018 -0.00018 2.06604 R26 2.06739 0.00001 0.00000 -0.00004 -0.00004 2.06735 R27 2.66337 0.00021 0.00000 0.00023 0.00023 2.66360 R28 2.66563 -0.00053 0.00000 -0.00182 -0.00182 2.66382 R29 2.62787 0.00017 0.00000 0.00069 0.00069 2.62856 R30 2.05112 -0.00032 0.00000 -0.00086 -0.00086 2.05026 R31 2.63977 0.00006 0.00000 0.00010 0.00010 2.63987 R32 2.05330 -0.00017 0.00000 -0.00028 -0.00028 2.05302 R33 2.64097 0.00027 0.00000 0.00037 0.00037 2.64133 R34 2.05376 0.00000 0.00000 -0.00001 -0.00001 2.05375 R35 2.62916 0.00008 0.00000 0.00016 0.00016 2.62933 R36 2.05335 -0.00002 0.00000 -0.00009 -0.00009 2.05326 R37 2.05106 0.00003 0.00000 0.00094 0.00094 2.05200 R38 2.64181 0.00189 0.00000 0.00188 0.00193 2.64374 R39 2.65953 0.00128 0.00000 0.00184 0.00186 2.66139 R40 2.63672 0.00071 0.00000 0.00169 0.00172 2.63844 R41 2.04171 0.00111 0.00000 0.00116 0.00116 2.04287 R42 2.63523 -0.00092 0.00000 -0.00189 -0.00191 2.63332 R43 2.05299 0.00013 0.00000 0.00038 0.00038 2.05338 R44 2.63631 0.00106 0.00000 0.00210 0.00205 2.63836 R45 2.05387 0.00002 0.00000 -0.00001 -0.00001 2.05386 R46 2.63206 0.00023 0.00000 0.00056 0.00053 2.63258 R47 2.05445 -0.00007 0.00000 -0.00025 -0.00025 2.05420 R48 2.05851 -0.00118 0.00000 -0.00150 -0.00150 2.05700 A1 1.67171 0.00074 0.00000 0.02123 0.02113 1.69284 A2 1.95675 -0.00135 0.00000 -0.01094 -0.01107 1.94568 A3 2.30806 -0.00084 0.00000 -0.01239 -0.01229 2.29577 A4 1.73708 -0.00009 0.00000 -0.00726 -0.00710 1.72998 A5 1.80957 -0.00032 0.00000 -0.00005 0.00007 1.80964 A6 1.86879 0.00196 0.00000 0.01329 0.01318 1.88197 A7 2.27080 0.00020 0.00000 -0.00288 -0.00281 2.26799 A8 1.96252 0.00007 0.00000 0.00520 0.00510 1.96763 A9 1.95946 0.00035 0.00000 0.00507 0.00493 1.96439 A10 2.28064 0.00034 0.00000 0.00290 0.00279 2.28342 A11 1.96812 -0.00065 0.00000 -0.00032 -0.00041 1.96770 A12 1.98429 0.00085 0.00000 0.00432 0.00426 1.98855 A13 1.44684 -0.00008 0.00000 0.00382 0.00373 1.45057 A14 1.99423 0.00056 0.00000 0.00121 0.00117 1.99540 A15 2.28519 -0.00180 0.00000 -0.00590 -0.00594 2.27925 A16 1.62860 0.00090 0.00000 0.01900 0.01908 1.64768 A17 1.84067 0.00066 0.00000 -0.00767 -0.00768 1.83299 A18 1.97881 0.00090 0.00000 0.00163 0.00162 1.98043 A19 1.90255 0.00029 0.00000 0.00077 0.00063 1.90318 A20 1.57232 -0.00155 0.00000 -0.00305 -0.00304 1.56929 A21 2.80830 0.00125 0.00000 0.00219 0.00221 2.81051 A22 2.02589 -0.00191 0.00000 0.00851 0.00797 2.03386 A23 1.76842 0.00463 0.00000 0.02361 0.02339 1.79181 A24 2.45376 -0.00245 0.00000 -0.01739 -0.01812 2.43564 A25 2.18218 0.00714 0.00000 0.02300 0.02276 2.20494 A26 1.92989 -0.00238 0.00000 -0.00655 -0.00678 1.92311 A27 2.17109 -0.00476 0.00000 -0.01618 -0.01640 2.15469 A28 2.00198 0.00046 0.00000 0.00130 0.00130 2.00327 A29 1.83755 0.00019 0.00000 0.00091 0.00091 1.83846 A30 1.93108 -0.00004 0.00000 0.00010 0.00010 1.93117 A31 1.92897 0.00013 0.00000 0.00063 0.00063 1.92960 A32 1.93266 -0.00007 0.00000 -0.00059 -0.00059 1.93207 A33 1.93145 -0.00020 0.00000 -0.00110 -0.00110 1.93036 A34 1.90186 -0.00001 0.00000 0.00006 0.00006 1.90192 A35 2.17177 0.00012 0.00000 -0.00055 -0.00056 2.17121 A36 1.95300 -0.00042 0.00000 -0.00175 -0.00176 1.95124 A37 2.15840 0.00030 0.00000 0.00234 0.00233 2.16073 A38 2.00342 0.00045 0.00000 0.00121 0.00121 2.00463 A39 1.83890 -0.00010 0.00000 -0.00117 -0.00117 1.83773 A40 1.93324 0.00003 0.00000 0.00059 0.00059 1.93383 A41 1.93627 0.00004 0.00000 0.00012 0.00011 1.93638 A42 1.92897 0.00006 0.00000 0.00025 0.00025 1.92922 A43 1.92766 -0.00004 0.00000 -0.00016 -0.00016 1.92750 A44 1.89870 0.00002 0.00000 0.00034 0.00034 1.89904 A45 2.11443 -0.00066 0.00000 -0.00055 -0.00056 2.11387 A46 2.09402 0.00037 0.00000 -0.00038 -0.00038 2.09363 A47 2.06479 0.00035 0.00000 0.00166 0.00166 2.06645 A48 2.10777 -0.00003 0.00000 -0.00043 -0.00043 2.10735 A49 2.08051 -0.00006 0.00000 -0.00018 -0.00018 2.08033 A50 2.09444 0.00009 0.00000 0.00072 0.00071 2.09516 A51 2.09803 -0.00020 0.00000 -0.00069 -0.00069 2.09734 A52 2.08816 0.00010 0.00000 0.00045 0.00045 2.08861 A53 2.09697 0.00010 0.00000 0.00025 0.00025 2.09723 A54 2.09086 -0.00004 0.00000 -0.00009 -0.00009 2.09077 A55 2.09637 0.00001 0.00000 -0.00017 -0.00017 2.09620 A56 2.09586 0.00004 0.00000 0.00023 0.00023 2.09609 A57 2.09669 0.00023 0.00000 0.00099 0.00099 2.09768 A58 2.09649 0.00001 0.00000 0.00033 0.00033 2.09682 A59 2.08991 -0.00024 0.00000 -0.00130 -0.00130 2.08861 A60 2.10754 -0.00030 0.00000 -0.00146 -0.00147 2.10608 A61 2.08333 0.00032 0.00000 0.00101 0.00100 2.08433 A62 2.09141 -0.00001 0.00000 0.00074 0.00073 2.09214 A63 2.24591 -0.00292 0.00000 -0.00555 -0.00575 2.24017 A64 1.97811 0.00357 0.00000 0.00588 0.00567 1.98378 A65 2.05916 -0.00065 0.00000 -0.00038 -0.00038 2.05879 A66 2.10412 0.00050 0.00000 0.00165 0.00152 2.10563 A67 2.09654 0.00067 0.00000 0.00288 0.00253 2.09907 A68 2.08102 -0.00107 0.00000 -0.00228 -0.00263 2.07838 A69 2.11037 -0.00023 0.00000 -0.00154 -0.00147 2.10890 A70 2.07697 0.00010 0.00000 0.00125 0.00121 2.07818 A71 2.09584 0.00013 0.00000 0.00031 0.00027 2.09610 A72 2.08038 0.00022 0.00000 0.00066 0.00064 2.08102 A73 2.10290 -0.00036 0.00000 -0.00187 -0.00188 2.10102 A74 2.09990 0.00014 0.00000 0.00126 0.00125 2.10114 A75 2.09125 0.00055 0.00000 0.00153 0.00149 2.09274 A76 2.10237 -0.00028 0.00000 -0.00081 -0.00082 2.10156 A77 2.08956 -0.00026 0.00000 -0.00070 -0.00071 2.08885 A78 2.12105 -0.00039 0.00000 -0.00187 -0.00183 2.11922 A79 2.07853 0.00034 0.00000 0.00022 0.00019 2.07871 A80 2.08361 0.00004 0.00000 0.00166 0.00162 2.08523 D1 1.03483 0.00057 0.00000 -0.02223 -0.02238 1.01245 D2 -1.62033 -0.00110 0.00000 -0.04273 -0.04279 -1.66312 D3 2.82818 0.00053 0.00000 -0.02301 -0.02324 2.80494 D4 0.17302 -0.00114 0.00000 -0.04351 -0.04365 0.12937 D5 -0.96178 0.00071 0.00000 -0.03784 -0.03784 -0.99962 D6 2.66624 -0.00096 0.00000 -0.05833 -0.05825 2.60799 D7 -1.03838 0.00037 0.00000 0.04229 0.04259 -0.99579 D8 2.32623 -0.00013 0.00000 -0.00018 -0.00105 2.32518 D9 -3.02141 0.00161 0.00000 0.05007 0.05058 -2.97083 D10 0.34320 0.00111 0.00000 0.00760 0.00694 0.35014 D11 1.33634 -0.00035 0.00000 0.03828 0.03883 1.37517 D12 -1.58224 -0.00086 0.00000 -0.00419 -0.00481 -1.58705 D13 1.50261 0.00099 0.00000 0.08610 0.08607 1.58867 D14 -1.64070 -0.00033 0.00000 0.05457 0.05453 -1.58617 D15 -0.43764 0.00076 0.00000 0.06225 0.06236 -0.37528 D16 2.70224 -0.00057 0.00000 0.03071 0.03082 2.73306 D17 -2.26418 0.00033 0.00000 0.06582 0.06575 -2.19843 D18 0.87570 -0.00099 0.00000 0.03429 0.03421 0.90991 D19 0.24847 0.00097 0.00000 0.01108 0.01109 0.25956 D20 -2.53086 -0.00103 0.00000 -0.01376 -0.01367 -2.54453 D21 2.90430 0.00257 0.00000 0.03158 0.03151 2.93581 D22 0.12497 0.00058 0.00000 0.00674 0.00675 0.13172 D23 -1.00616 -0.00070 0.00000 -0.00169 -0.00158 -1.00774 D24 -2.58467 -0.00158 0.00000 -0.02423 -0.02417 -2.60883 D25 0.81482 -0.00006 0.00000 -0.00912 -0.00908 0.80574 D26 1.77053 0.00106 0.00000 0.02257 0.02265 1.79318 D27 0.19203 0.00018 0.00000 0.00003 0.00006 0.19209 D28 -2.69167 0.00170 0.00000 0.01514 0.01515 -2.67652 D29 0.58091 -0.00028 0.00000 0.02458 0.02450 0.60541 D30 -2.56398 -0.00007 0.00000 0.01593 0.01582 -2.54816 D31 2.57148 0.00018 0.00000 0.02374 0.02376 2.59524 D32 -0.57342 0.00039 0.00000 0.01508 0.01509 -0.55833 D33 -1.69820 0.00156 0.00000 0.03029 0.03027 -1.66793 D34 1.44009 0.00178 0.00000 0.02164 0.02160 1.46168 D35 0.35858 -0.00064 0.00000 0.02082 0.02086 0.37944 D36 -2.93667 -0.00014 0.00000 0.02661 0.02665 -2.91003 D37 1.99953 -0.00077 0.00000 0.01723 0.01718 2.01671 D38 -1.29573 -0.00027 0.00000 0.02303 0.02297 -1.27275 D39 -2.52691 0.00091 0.00000 0.03587 0.03588 -2.49103 D40 0.46102 0.00141 0.00000 0.04166 0.04167 0.50270 D41 0.30146 -0.00006 0.00000 -0.04070 -0.04080 0.26067 D42 3.09445 0.00217 0.00000 0.03678 0.03617 3.13061 D43 -2.83003 -0.00068 0.00000 -0.01417 -0.01404 -2.84407 D44 -0.03705 0.00155 0.00000 0.06331 0.06292 0.02588 D45 -1.60318 -0.00033 0.00000 -0.03422 -0.03411 -1.63729 D46 1.53249 -0.00101 0.00000 -0.02737 -0.02726 1.50522 D47 1.52887 0.00025 0.00000 -0.05930 -0.05940 1.46946 D48 -1.61866 -0.00043 0.00000 -0.05244 -0.05255 -1.67121 D49 0.44297 0.00093 0.00000 0.04170 0.04167 0.48464 D50 -2.69120 -0.00031 0.00000 0.00325 0.00289 -2.68831 D51 -2.38036 -0.00048 0.00000 -0.02835 -0.02799 -2.40835 D52 0.76866 -0.00172 0.00000 -0.06680 -0.06677 0.70188 D53 -3.10623 0.00044 0.00000 0.01373 0.01338 -3.09285 D54 0.04273 -0.00086 0.00000 -0.02462 -0.02427 0.01847 D55 -3.10771 -0.00007 0.00000 -0.00185 -0.00185 -3.10955 D56 -1.01894 -0.00007 0.00000 -0.00196 -0.00196 -1.02090 D57 1.08926 -0.00002 0.00000 -0.00141 -0.00141 1.08785 D58 3.10706 0.00050 0.00000 -0.00045 -0.00046 3.10661 D59 -0.04040 -0.00018 0.00000 0.00633 0.00633 -0.03407 D60 -3.10695 -0.00005 0.00000 -0.00132 -0.00132 -3.10826 D61 -1.02064 -0.00003 0.00000 -0.00139 -0.00139 -1.02203 D62 1.08988 0.00005 0.00000 -0.00049 -0.00049 1.08939 D63 3.01619 0.00026 0.00000 0.00368 0.00368 3.01987 D64 -0.09301 0.00011 0.00000 -0.00025 -0.00025 -0.09326 D65 0.02575 -0.00024 0.00000 -0.00185 -0.00185 0.02391 D66 -3.08345 -0.00039 0.00000 -0.00578 -0.00578 -3.08922 D67 -3.03424 -0.00019 0.00000 -0.00552 -0.00552 -3.03976 D68 0.15308 -0.00047 0.00000 -0.01276 -0.01276 0.14031 D69 -0.04198 0.00021 0.00000 -0.00007 -0.00007 -0.04205 D70 -3.13785 -0.00007 0.00000 -0.00732 -0.00732 3.13802 D71 -0.00088 0.00017 0.00000 0.00453 0.00453 0.00365 D72 -3.13612 -0.00001 0.00000 0.00080 0.00080 -3.13532 D73 3.10806 0.00032 0.00000 0.00848 0.00848 3.11654 D74 -0.02718 0.00015 0.00000 0.00474 0.00474 -0.02243 D75 -0.00858 -0.00005 0.00000 -0.00518 -0.00518 -0.01377 D76 -3.13523 -0.00013 0.00000 -0.00287 -0.00286 -3.13810 D77 3.12662 0.00013 0.00000 -0.00143 -0.00143 3.12520 D78 -0.00002 0.00005 0.00000 0.00089 0.00089 0.00087 D79 -0.00757 0.00002 0.00000 0.00324 0.00324 -0.00433 D80 -3.13412 -0.00003 0.00000 0.00143 0.00142 -3.13270 D81 3.11908 0.00009 0.00000 0.00092 0.00092 3.12000 D82 -0.00747 0.00004 0.00000 -0.00090 -0.00090 -0.00837 D83 0.03333 -0.00010 0.00000 -0.00064 -0.00064 0.03268 D84 3.12899 0.00019 0.00000 0.00664 0.00664 3.13563 D85 -3.12325 -0.00005 0.00000 0.00118 0.00118 -3.12207 D86 -0.02759 0.00024 0.00000 0.00846 0.00846 -0.01913 D87 -3.13895 -0.00142 0.00000 -0.03804 -0.03796 3.10627 D88 -0.05679 0.00049 0.00000 0.00622 0.00634 -0.05044 D89 0.00442 -0.00005 0.00000 -0.00526 -0.00526 -0.00085 D90 3.08658 0.00187 0.00000 0.03901 0.03904 3.12563 D91 3.13990 0.00063 0.00000 0.02282 0.02294 -3.12034 D92 -0.00110 0.00065 0.00000 0.01470 0.01480 0.01371 D93 -0.00321 -0.00054 0.00000 -0.00506 -0.00506 -0.00827 D94 3.13899 -0.00053 0.00000 -0.01318 -0.01321 3.12578 D95 -0.00750 0.00060 0.00000 0.01265 0.01266 0.00515 D96 3.13051 0.00062 0.00000 0.01570 0.01568 -3.13700 D97 -3.09019 -0.00136 0.00000 -0.03140 -0.03130 -3.12150 D98 0.04782 -0.00134 0.00000 -0.02834 -0.02828 0.01954 D99 0.00909 -0.00055 0.00000 -0.00950 -0.00950 -0.00041 D100 -3.13838 -0.00010 0.00000 0.00004 0.00003 -3.13835 D101 -3.12888 -0.00057 0.00000 -0.01259 -0.01256 -3.14144 D102 0.00683 -0.00012 0.00000 -0.00305 -0.00303 0.00380 D103 -0.00776 -0.00005 0.00000 -0.00081 -0.00082 -0.00857 D104 3.13142 0.00048 0.00000 0.01138 0.01139 -3.14038 D105 3.13971 -0.00050 0.00000 -0.01032 -0.01033 3.12937 D106 -0.00430 0.00003 0.00000 0.00186 0.00187 -0.00243 D107 0.00495 0.00060 0.00000 0.00813 0.00815 0.01310 D108 -3.13724 0.00058 0.00000 0.01628 0.01632 -3.12092 D109 -3.13425 0.00008 0.00000 -0.00396 -0.00397 -3.13821 D110 0.00674 0.00006 0.00000 0.00418 0.00421 0.01095 Item Value Threshold Converged? Maximum Force 0.007145 0.000450 NO RMS Force 0.001099 0.000300 NO Maximum Displacement 0.239719 0.001800 NO RMS Displacement 0.058520 0.001200 NO Predicted change in Energy=-1.096833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151757 -0.161725 -0.197054 2 6 0 0.072428 -0.541427 1.157185 3 6 0 1.073716 -0.580159 2.144526 4 6 0 2.341862 -0.017303 2.173303 5 6 0 2.692943 -1.508962 -0.131815 6 6 0 1.611407 -1.545303 -0.764096 7 6 0 1.058238 -2.105803 -2.013546 8 8 0 0.310380 -1.542189 -2.785030 9 8 0 1.535491 -3.353223 -2.216272 10 6 0 1.107665 -3.970349 -3.442897 11 1 0 1.548303 -4.967604 -3.432968 12 1 0 0.016830 -4.030260 -3.484306 13 1 0 1.465310 -3.400299 -4.304604 14 6 0 4.063663 -1.715524 0.213212 15 8 0 4.986934 -1.016659 -0.177613 16 8 0 4.221689 -2.788036 1.031454 17 6 0 5.581812 -3.083175 1.383647 18 1 0 5.530416 -3.978098 2.004803 19 1 0 6.182403 -3.270857 0.489573 20 1 0 6.029577 -2.255804 1.942025 21 1 0 3.071874 -0.584130 2.751855 22 6 0 2.792616 1.327755 1.826126 23 6 0 1.896996 2.416097 1.815745 24 6 0 2.358120 3.714610 1.625913 25 6 0 3.721343 3.955077 1.438060 26 6 0 4.623944 2.888035 1.457820 27 6 0 4.168629 1.590323 1.668938 28 1 0 4.873687 0.764532 1.677745 29 1 0 5.686379 3.069582 1.320577 30 1 0 4.080852 4.970391 1.293081 31 1 0 1.653079 4.541173 1.626901 32 1 0 0.840864 2.233972 1.984663 33 1 0 0.936854 -1.398951 2.851909 34 1 0 -0.731387 -1.251737 1.349049 35 1 0 -0.687697 -0.551757 -0.770279 36 6 0 0.602493 1.121933 -0.852373 37 6 0 1.884052 1.467433 -1.294481 38 6 0 2.114029 2.693463 -1.921649 39 6 0 1.075613 3.602184 -2.115901 40 6 0 -0.208182 3.274907 -1.675422 41 6 0 -0.439111 2.046951 -1.059359 42 1 0 -1.446504 1.790958 -0.736093 43 1 0 -1.032497 3.969014 -1.818124 44 1 0 1.262304 4.553255 -2.607694 45 1 0 3.118655 2.933810 -2.258787 46 1 0 2.713842 0.791644 -1.141506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408698 0.000000 3 C 2.551097 1.406741 0.000000 4 C 3.230482 2.541168 1.387743 0.000000 5 C 2.876965 3.076482 2.943858 2.768009 0.000000 6 C 2.089594 2.658485 3.111382 3.390673 1.253324 7 C 2.810834 3.670508 4.429152 4.851724 2.563081 8 O 2.937425 4.074213 5.080228 5.571110 3.566127 9 O 4.022141 4.628926 5.188417 5.571980 3.014291 10 C 5.094593 5.830093 6.535583 6.977931 4.419819 11 H 5.959694 6.545132 7.112197 7.521003 4.916301 12 H 5.078365 5.806762 6.686102 7.315609 4.975713 13 H 5.393121 6.320159 7.049668 7.360454 4.743037 14 C 4.229140 4.266093 3.736150 3.112958 1.428491 15 O 4.910217 5.114676 4.571230 3.677217 2.346669 16 O 4.997109 4.720110 4.002923 3.537589 2.307876 17 C 6.365453 6.071663 5.212194 4.529946 3.622201 18 H 6.952903 6.505290 5.606040 5.087550 4.325856 19 H 6.819594 6.725124 6.006448 5.307572 3.958122 20 H 6.596181 6.248415 5.235394 4.320141 3.998964 21 H 4.171520 3.397274 2.088420 1.090382 3.051960 22 C 3.644989 3.367602 2.587689 1.460442 3.448251 23 C 3.707073 3.536905 3.124651 2.499438 4.453382 24 C 4.818425 4.853653 4.512616 3.771880 5.521541 25 C 5.688902 5.797588 5.298811 4.268882 5.777356 26 C 5.660398 5.706829 5.010396 3.763085 5.058586 27 C 4.763073 4.645978 3.809943 2.485140 3.876329 28 H 5.164247 5.002859 4.057815 2.695734 3.633032 29 H 6.586091 6.677015 5.939374 4.630528 5.659785 30 H 6.633016 6.816602 6.369964 5.354995 6.777804 31 H 5.262892 5.343398 5.179927 4.642486 6.385807 32 H 3.312721 2.996340 2.828270 2.712346 4.681797 33 H 3.382792 2.086784 1.090661 2.084108 3.463894 34 H 2.087703 1.089711 2.083794 3.412929 3.739674 35 H 1.088758 2.071959 3.405800 4.257763 3.571078 36 C 1.510094 2.661966 3.478589 3.671237 3.436683 37 C 2.619035 3.650776 4.083632 3.799942 3.296213 38 C 3.869992 4.910383 5.322841 4.916176 4.604239 39 C 4.324638 5.374847 5.970196 5.753377 5.716307 40 C 3.758399 4.760967 5.576451 5.670454 5.803847 41 C 2.443552 3.445931 4.410810 4.737622 4.828521 42 H 2.580304 3.366255 4.502407 5.107456 5.328193 43 H 4.592747 5.515197 6.390126 6.573318 6.835990 44 H 5.410687 6.445611 6.997936 6.701745 6.702774 45 H 4.757684 5.746793 5.993239 5.381068 4.944032 46 H 2.892262 3.746748 3.920442 3.432306 2.512508 6 7 8 9 10 6 C 0.000000 7 C 1.476915 0.000000 8 O 2.403509 1.213318 0.000000 9 O 2.320161 1.350898 2.259253 0.000000 10 C 3.648367 2.349899 2.639018 1.438225 0.000000 11 H 4.340392 3.231846 3.699425 2.021569 1.090311 12 H 4.014626 2.636513 2.601087 2.091081 1.093263 13 H 3.999694 2.662776 2.663746 2.090042 1.093346 14 C 2.645311 3.760764 4.806936 3.869897 5.214336 15 O 3.466643 4.471189 5.380053 4.639840 5.868142 16 O 3.403228 4.443522 5.605000 4.252390 5.578067 17 C 4.768855 5.740984 6.894963 5.422643 6.640829 18 H 5.379956 6.297062 7.491657 5.845286 7.016995 19 H 5.044129 5.820655 6.942044 5.377934 6.458063 20 H 5.229544 6.354781 7.454094 6.220335 7.494149 21 H 3.926669 5.392519 6.261056 5.891573 7.327998 22 C 4.044623 5.435114 5.971670 6.311331 7.659738 23 C 4.736015 5.984527 6.273159 7.047900 8.310419 24 C 5.825497 6.986598 7.161257 8.086616 9.290591 25 C 6.289318 7.465921 7.725872 8.458330 9.667857 26 C 5.802309 7.050039 7.499033 7.873423 9.133383 27 C 4.721355 6.074254 6.673571 6.816665 8.149935 28 H 4.684058 6.035072 6.786832 6.577448 7.926096 29 H 6.499879 7.701991 8.186929 8.425651 9.654840 30 H 7.265288 8.375111 8.559273 9.384933 10.545434 31 H 6.539403 7.601906 7.633824 8.780961 9.922013 32 H 4.736278 5.904792 6.106618 7.024749 8.247618 33 H 3.681295 4.918030 5.673453 5.464796 6.801900 34 H 3.168635 3.903746 4.273202 4.718738 5.808246 35 H 2.504605 2.647463 2.456895 3.857676 4.696061 36 C 2.853042 3.460391 3.304246 4.770506 5.735622 37 C 3.071192 3.737249 3.708908 4.920357 5.898130 38 C 4.422635 4.914884 4.683943 6.081440 6.908933 39 C 5.348932 5.708931 5.243843 6.971316 7.687991 40 C 5.232193 5.538066 4.970367 6.874955 7.572922 41 C 4.146818 4.516403 4.052358 5.865098 6.654448 42 H 4.525731 4.805243 4.288899 6.127464 6.858807 43 H 6.205553 6.427500 5.754266 7.769699 8.381746 44 H 6.380685 6.688625 6.171876 7.920874 8.565822 45 H 4.956647 5.450060 5.310170 6.483440 7.287908 46 H 2.611345 3.449155 3.731565 4.441121 5.527457 11 12 13 14 15 11 H 0.000000 12 H 1.796290 0.000000 13 H 1.795295 1.779841 0.000000 14 C 5.495242 5.950336 5.477277 0.000000 15 O 6.166967 6.687147 5.925844 1.222123 0.000000 16 O 5.641681 6.294128 6.037053 1.358225 2.277108 17 C 6.558967 7.454057 7.028681 2.354818 2.657424 18 H 6.812172 7.780274 7.527785 3.237346 3.718660 19 H 6.303980 7.374463 6.726950 2.642820 2.637364 20 H 7.505080 8.291374 7.820663 2.673110 2.667480 21 H 7.732279 7.752342 7.765660 2.951001 3.526517 22 C 8.296863 8.038284 7.855068 3.671322 3.785008 23 C 9.065849 8.554595 8.454318 4.932834 5.030409 24 C 10.081117 9.569691 9.305379 5.864380 5.705110 25 C 10.395348 10.085570 9.600492 5.811467 5.378688 26 C 9.751433 9.670208 9.095364 4.801637 4.248887 27 C 8.712173 8.682414 8.239991 3.613693 3.297838 28 H 8.368688 8.557210 8.046822 2.991934 2.574455 29 H 10.213531 10.278056 9.556121 5.172688 4.408079 30 H 11.292169 10.970479 10.404018 6.772582 6.231268 31 H 10.771726 10.112923 9.913878 6.852422 6.727582 32 H 9.039573 8.356390 8.466984 5.396572 5.694905 33 H 7.253194 6.922272 7.449855 4.103642 5.072209 34 H 6.470884 5.625064 6.434718 4.949518 5.923273 35 H 5.620437 4.467917 5.024050 4.989692 5.724406 36 C 6.681054 5.815081 5.754384 4.600688 4.924653 37 C 6.789370 6.205358 5.738554 4.141866 4.128679 38 C 7.829181 7.214471 6.575199 5.272368 5.006021 39 C 8.683281 7.826094 7.346908 6.529259 6.355243 40 C 8.608901 7.529153 7.366922 6.835202 6.902912 41 C 7.667322 6.559020 6.620496 6.004218 6.293263 42 H 7.868936 6.601560 6.939890 6.599889 7.041572 43 H 9.440942 8.238060 8.168745 7.900072 7.986349 44 H 9.560839 8.717590 8.135093 7.423120 7.127560 45 H 8.141071 7.721494 6.858560 5.349777 4.840243 46 H 6.306997 6.001111 5.397815 3.153279 3.060392 16 17 18 19 20 16 O 0.000000 17 C 1.435647 0.000000 18 H 2.019015 1.090579 0.000000 19 H 2.090730 1.093299 1.794770 0.000000 20 H 2.093053 1.093994 1.794269 1.778568 0.000000 21 H 3.023088 3.796974 4.256940 4.691675 3.492611 22 C 4.428713 5.237530 5.973237 5.867220 4.830450 23 C 5.753461 6.633745 7.356848 7.243265 6.238656 24 C 6.790485 7.527335 8.329753 8.044449 7.016079 25 C 6.773866 7.280200 8.156544 7.692241 6.645071 26 C 5.706258 6.048006 6.947278 6.426372 5.354376 27 C 4.424843 4.890815 5.742350 5.392333 4.281401 28 H 3.669268 3.923364 4.799041 4.405548 3.244742 29 H 6.044882 6.153969 7.082534 6.413873 5.372496 30 H 7.764115 8.192742 9.093033 8.542852 7.512426 31 H 7.789071 8.580490 9.367739 9.101434 8.090237 32 H 6.128552 7.149116 7.783451 7.814760 6.861679 33 H 4.004218 5.154420 5.335766 6.049831 5.243846 34 H 5.195580 6.573572 6.860994 7.253692 6.860788 35 H 5.687641 7.096071 7.622717 7.495266 7.441917 36 C 5.651128 6.890308 7.645796 7.227228 6.976461 37 C 5.383636 6.446227 7.337238 6.641541 6.443822 38 C 6.573422 7.504669 8.461587 7.611752 7.399644 39 C 7.787076 8.789011 9.710106 8.950223 8.678972 40 C 7.981867 9.127275 9.953976 9.400734 9.087591 41 C 7.033610 8.278768 9.018069 8.632655 8.328622 42 H 7.497988 8.811793 9.458960 9.237123 8.912933 43 H 9.021324 10.184979 10.992870 10.478358 10.137059 44 H 8.711827 9.638674 10.596033 9.747676 9.475765 45 H 6.691927 7.452421 8.471674 7.445665 7.283706 46 H 4.450783 5.442047 6.370462 5.585271 5.457948 21 22 23 24 25 21 H 0.000000 22 C 2.142491 0.000000 23 C 3.355295 1.409514 0.000000 24 C 4.500707 2.434327 1.390974 0.000000 25 C 4.769934 2.813530 2.416474 1.396958 0.000000 26 C 4.017385 2.433904 2.790534 2.417735 1.397733 27 C 2.665301 1.409632 2.421522 2.791485 2.417733 28 H 2.493819 2.161041 3.406964 3.877336 3.400724 29 H 4.715274 3.415173 3.877067 3.403909 2.158534 30 H 5.830846 3.900319 3.401003 2.157676 1.086797 31 H 5.435737 3.415302 2.147348 1.086411 2.157982 32 H 3.675281 2.157706 1.084951 2.150129 3.399726 33 H 2.287412 3.454130 4.068182 5.447162 6.198223 34 H 4.108328 4.393174 4.536432 5.855451 6.851689 35 H 5.151781 4.731433 4.709174 5.763733 6.680416 36 C 4.690305 3.466029 3.235654 3.993257 4.795833 37 C 4.689634 3.253181 3.251713 3.715272 4.126839 38 C 5.788067 4.046165 3.753951 3.699664 3.932274 39 C 6.723492 4.864227 4.187997 3.957099 4.444668 40 C 6.726940 5.005699 4.166243 4.204528 5.059405 41 C 5.811623 4.391734 3.722888 4.220933 5.214157 42 H 6.182440 4.974903 4.252255 4.873877 6.009743 43 H 7.646024 5.906631 4.919196 4.839669 5.762112 44 H 7.641469 5.692492 4.953493 4.452815 4.772088 45 H 6.122469 4.401389 4.285123 4.034718 3.882383 46 H 4.144780 3.016697 3.471515 4.040900 4.204347 26 27 28 29 30 26 C 0.000000 27 C 1.391381 0.000000 28 H 2.149420 1.085871 0.000000 29 H 1.086537 2.147819 2.470080 0.000000 30 H 2.158308 3.402034 4.297186 2.488282 0.000000 31 H 3.404041 3.877792 4.963660 4.304291 2.487920 32 H 3.875185 3.404113 4.303152 4.961679 4.296952 33 H 5.823777 4.558459 4.643057 6.698564 7.272083 34 H 6.769721 5.673605 5.965755 7.737075 7.866108 35 H 6.708958 5.841420 6.217268 7.623294 7.582257 36 C 4.962678 4.392462 4.977181 5.861821 5.613607 37 C 4.135249 3.743828 4.273888 4.884988 4.877717 38 C 4.214064 4.281426 4.928704 4.838923 4.403099 39 C 5.086467 5.285768 6.072017 5.775138 4.746010 40 C 5.772029 5.760125 6.585674 6.615437 5.484750 41 C 5.716480 5.374327 6.112460 6.650677 5.874567 42 H 6.547303 6.111804 6.842878 7.532781 6.691637 43 H 6.625379 6.698469 7.574485 7.470188 6.068665 44 H 5.531907 5.959470 6.764725 6.099594 4.830555 45 H 4.010131 4.281872 4.825161 4.407208 4.205859 46 H 3.847056 3.263877 3.551597 4.481833 5.025720 31 32 33 34 35 31 H 0.000000 32 H 2.472016 0.000000 33 H 6.107266 3.736236 0.000000 34 H 6.270620 3.876357 2.250175 0.000000 35 H 6.096198 4.205531 4.059205 2.232360 0.000000 36 C 4.352210 3.056505 4.493146 3.501401 2.114845 37 C 4.246846 3.525423 5.128927 4.606805 3.311465 38 C 4.027246 4.134169 6.396909 5.861609 4.439231 39 C 3.901761 4.329173 7.050514 6.231507 4.709053 40 C 3.996631 3.947184 6.607025 5.469156 3.961385 41 C 4.220710 3.307474 5.391247 4.094777 2.626527 42 H 4.770203 3.582014 5.360006 3.757286 2.462776 43 H 4.405438 4.580506 7.382587 6.113746 4.653411 44 H 4.252605 5.162018 8.083437 7.302640 5.765392 45 H 4.453100 4.866720 7.046437 6.734842 5.371512 46 H 4.779985 3.919347 4.889147 4.716765 3.676003 36 37 38 39 40 36 C 0.000000 37 C 1.399007 0.000000 38 C 2.428538 1.396202 0.000000 39 C 2.823471 2.425998 1.393491 0.000000 40 C 2.443337 2.790971 2.406526 1.396159 0.000000 41 C 1.408347 2.405870 2.771290 2.414419 1.393103 42 H 2.158589 3.392502 3.859722 3.397865 2.148927 43 H 3.422241 3.877933 3.396819 2.160408 1.087035 44 H 3.910303 3.410777 2.157527 1.086854 2.160008 45 H 3.404697 2.145784 1.086600 2.154335 3.394775 46 H 2.156497 1.081038 2.141334 3.395935 3.871677 41 42 43 44 45 41 C 0.000000 42 H 1.088519 0.000000 43 H 2.149919 2.467007 0.000000 44 H 3.402016 4.297769 2.496171 0.000000 45 H 3.857829 4.946249 4.300918 2.488048 0.000000 46 H 3.394651 4.297844 4.958684 4.290267 2.449707 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.271676 1.504929 1.352550 2 6 0 -0.248475 0.639160 2.463556 3 6 0 -0.014960 -0.746751 2.523931 4 6 0 0.518807 -1.618673 1.585488 5 6 0 -1.572085 -0.692037 0.026198 6 6 0 -1.775406 0.516047 0.290800 7 6 0 -2.662888 1.622720 -0.120209 8 8 0 -2.334565 2.775523 -0.308336 9 8 0 -3.921463 1.167431 -0.303580 10 6 0 -4.858079 2.155096 -0.768079 11 1 0 -5.815843 1.637738 -0.829771 12 1 0 -4.915365 2.991919 -0.066887 13 1 0 -4.561422 2.533741 -1.749929 14 6 0 -1.686656 -1.979705 -0.581559 15 8 0 -1.138437 -2.301882 -1.625227 16 8 0 -2.482916 -2.809458 0.141113 17 6 0 -2.680220 -4.109607 -0.434877 18 1 0 -3.360196 -4.624985 0.244374 19 1 0 -3.121667 -4.029628 -1.431888 20 1 0 -1.732913 -4.651484 -0.511040 21 1 0 0.132574 -2.636488 1.647218 22 6 0 1.703963 -1.496513 0.740873 23 6 0 2.753877 -0.619900 1.081402 24 6 0 3.939186 -0.613515 0.353522 25 6 0 4.101150 -1.477859 -0.731913 26 6 0 3.074247 -2.361836 -1.075008 27 6 0 1.895713 -2.385924 -0.335807 28 1 0 1.099065 -3.070851 -0.610294 29 1 0 3.197468 -3.042319 -1.913054 30 1 0 5.028944 -1.474264 -1.297874 31 1 0 4.739367 0.065337 0.634875 32 1 0 2.639067 0.035683 1.938226 33 1 0 -0.596443 -1.238670 3.304593 34 1 0 -0.865717 0.995273 3.287975 35 1 0 -0.799782 2.429761 1.578785 36 6 0 0.766749 1.811120 0.299789 37 6 0 0.957754 1.188096 -0.938185 38 6 0 1.951394 1.632335 -1.812662 39 6 0 2.778281 2.700573 -1.470692 40 6 0 2.604300 3.329587 -0.236459 41 6 0 1.605658 2.892748 0.631080 42 1 0 1.463540 3.400648 1.583295 43 1 0 3.237859 4.165396 0.049323 44 1 0 3.547484 3.042283 -2.158305 45 1 0 2.074591 1.132487 -2.769571 46 1 0 0.344622 0.344955 -1.224235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2551634 0.1942125 0.1370410 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2305.0836177521 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.35D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999840 -0.004448 -0.002933 0.017101 Ang= -2.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.11889811 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.003644035 -0.002416843 -0.004137183 2 6 0.001618533 -0.002186409 0.000835423 3 6 0.002196684 -0.001474871 -0.001778218 4 6 0.000567082 -0.000962591 -0.001576233 5 6 -0.001970338 -0.004449351 0.000978028 6 6 -0.001788013 0.006597123 -0.001458001 7 6 0.002217803 0.000137405 -0.001263963 8 8 -0.001380055 -0.000128739 0.001896861 9 8 0.000244166 -0.001131694 0.000387272 10 6 -0.000032372 -0.000035589 0.000177255 11 1 0.000069417 0.000003886 0.000082791 12 1 0.000030022 -0.000012127 -0.000010683 13 1 -0.000042031 0.000040801 0.000047882 14 6 -0.000733268 -0.000104591 -0.001801087 15 8 0.000530461 0.000392704 0.000670328 16 8 0.000251380 0.000224050 0.000874252 17 6 -0.000116606 -0.000041372 -0.000054736 18 1 0.000091804 0.000005519 0.000048928 19 1 0.000002473 0.000008200 -0.000008896 20 1 0.000040881 0.000014795 0.000055067 21 1 -0.000402214 0.000588706 0.000999414 22 6 -0.001382284 0.000779823 0.002216911 23 6 -0.000358351 -0.000202559 -0.000564523 24 6 -0.000042472 0.000011325 -0.000117383 25 6 0.000062530 0.000004793 0.000249992 26 6 0.000017013 0.000069470 0.000049364 27 6 0.000108559 -0.000358845 -0.000933370 28 1 -0.000054419 0.000454582 0.000147073 29 1 0.000020946 -0.000009062 -0.000075606 30 1 0.000008683 -0.000026135 -0.000105925 31 1 0.000028280 -0.000082669 -0.000038068 32 1 0.000013337 -0.000062416 -0.000204103 33 1 -0.000740136 0.000957915 0.001043737 34 1 -0.000958230 0.001325926 0.000572443 35 1 -0.000858854 -0.000335892 0.000908158 36 6 -0.001695240 0.002810330 0.003561097 37 6 0.000002234 -0.000008273 0.001248014 38 6 -0.000068817 0.000045796 -0.000568730 39 6 0.000100597 0.000000987 0.000036966 40 6 0.000112827 -0.000176772 0.000351859 41 6 -0.000480598 -0.000082515 -0.001831066 42 1 0.000576652 0.000369081 -0.000148463 43 1 -0.000012584 0.000033565 -0.000035006 44 1 -0.000048472 0.000024914 -0.000022331 45 1 0.000066074 -0.000014913 0.000202358 46 1 0.000542881 -0.000597466 -0.000907897 ------------------------------------------------------------------- Cartesian Forces: Max 0.006597123 RMS 0.001204142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002470387 RMS 0.000576888 Search for a saddle point. Step number 28 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02824 0.00043 0.00455 0.00794 0.01091 Eigenvalues --- 0.01181 0.01206 0.01374 0.01557 0.01730 Eigenvalues --- 0.01771 0.01878 0.01929 0.02077 0.02099 Eigenvalues --- 0.02117 0.02125 0.02134 0.02139 0.02148 Eigenvalues --- 0.02150 0.02152 0.02152 0.02159 0.02161 Eigenvalues --- 0.02171 0.02177 0.02287 0.02301 0.02385 Eigenvalues --- 0.02482 0.02852 0.03902 0.04671 0.05001 Eigenvalues --- 0.05431 0.05763 0.06329 0.06936 0.07530 Eigenvalues --- 0.07857 0.08769 0.09509 0.10163 0.10172 Eigenvalues --- 0.10637 0.10643 0.14588 0.15433 0.15800 Eigenvalues --- 0.15995 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16008 0.16020 0.16024 0.16072 Eigenvalues --- 0.16105 0.18720 0.20292 0.22001 0.22008 Eigenvalues --- 0.22021 0.22026 0.22332 0.23356 0.23488 Eigenvalues --- 0.24238 0.24899 0.24997 0.25006 0.25021 Eigenvalues --- 0.25026 0.25078 0.25976 0.29965 0.31453 Eigenvalues --- 0.31537 0.32532 0.33354 0.34423 0.34442 Eigenvalues --- 0.34444 0.34452 0.34455 0.34493 0.34755 Eigenvalues --- 0.34760 0.34777 0.34778 0.34875 0.34966 Eigenvalues --- 0.35149 0.35154 0.35175 0.35181 0.35182 Eigenvalues --- 0.35187 0.35190 0.35254 0.35505 0.36704 Eigenvalues --- 0.37676 0.39798 0.40044 0.41579 0.41752 Eigenvalues --- 0.42019 0.42081 0.45014 0.45344 0.45689 Eigenvalues --- 0.45933 0.46389 0.46407 0.46461 0.46740 Eigenvalues --- 0.47809 0.54145 0.55218 0.60033 0.65461 Eigenvalues --- 0.96770 0.97837 Eigenvectors required to have negative eigenvalues: R2 R9 D14 D13 D5 1 -0.55728 -0.54911 0.22399 0.18093 -0.16650 D25 D6 D28 D40 D16 1 0.16144 -0.13945 0.12896 0.12732 0.12366 RFO step: Lambda0=7.837280722D-05 Lambda=-1.62382189D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09636273 RMS(Int)= 0.00690409 Iteration 2 RMS(Cart)= 0.01337735 RMS(Int)= 0.00024689 Iteration 3 RMS(Cart)= 0.00019077 RMS(Int)= 0.00019301 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66205 0.00061 0.00000 0.00433 0.00434 2.66639 R2 3.94876 -0.00237 0.00000 -0.00752 -0.00738 3.94138 R3 2.05745 0.00030 0.00000 0.00063 0.00063 2.05809 R4 2.85366 0.00096 0.00000 -0.00203 -0.00203 2.85163 R5 2.65836 -0.00120 0.00000 0.00570 0.00571 2.66407 R6 2.05926 -0.00006 0.00000 -0.00023 -0.00023 2.05903 R7 2.62245 -0.00175 0.00000 -0.00518 -0.00513 2.61732 R8 2.06105 0.00005 0.00000 0.00026 0.00026 2.06131 R9 5.23078 0.00002 0.00000 0.11633 0.11620 5.34698 R10 2.06052 -0.00004 0.00000 -0.00081 -0.00081 2.05971 R11 2.75984 -0.00010 0.00000 0.00082 0.00082 2.76066 R12 2.36844 -0.00059 0.00000 -0.00495 -0.00495 2.36348 R13 2.69946 -0.00006 0.00000 -0.00442 -0.00442 2.69504 R14 2.79097 -0.00110 0.00000 -0.00584 -0.00584 2.78512 R15 2.29284 -0.00041 0.00000 0.00021 0.00021 2.29305 R16 2.55283 0.00104 0.00000 0.00413 0.00413 2.55696 R17 2.71785 -0.00026 0.00000 -0.00175 -0.00175 2.71610 R18 2.06039 0.00002 0.00000 0.00021 0.00021 2.06059 R19 2.06597 -0.00003 0.00000 -0.00021 -0.00021 2.06575 R20 2.06612 -0.00003 0.00000 -0.00010 -0.00010 2.06603 R21 2.30948 0.00041 0.00000 0.00143 0.00143 2.31091 R22 2.56667 0.00042 0.00000 0.00156 0.00156 2.56824 R23 2.71298 0.00003 0.00000 -0.00010 -0.00010 2.71288 R24 2.06090 0.00002 0.00000 0.00007 0.00007 2.06097 R25 2.06604 0.00001 0.00000 0.00019 0.00019 2.06623 R26 2.06735 0.00006 0.00000 0.00018 0.00018 2.06753 R27 2.66360 -0.00003 0.00000 -0.00147 -0.00147 2.66213 R28 2.66382 0.00023 0.00000 0.00088 0.00087 2.66469 R29 2.62856 -0.00002 0.00000 0.00057 0.00057 2.62913 R30 2.05026 -0.00003 0.00000 -0.00212 -0.00212 2.04814 R31 2.63987 0.00003 0.00000 -0.00020 -0.00020 2.63966 R32 2.05302 -0.00008 0.00000 -0.00064 -0.00064 2.05238 R33 2.64133 -0.00006 0.00000 -0.00092 -0.00092 2.64041 R34 2.05375 -0.00001 0.00000 -0.00006 -0.00006 2.05369 R35 2.62933 0.00003 0.00000 -0.00005 -0.00005 2.62928 R36 2.05326 0.00003 0.00000 0.00013 0.00013 2.05338 R37 2.05200 -0.00038 0.00000 -0.00077 -0.00077 2.05123 R38 2.64374 0.00043 0.00000 -0.00312 -0.00309 2.64065 R39 2.66139 0.00031 0.00000 0.00147 0.00149 2.66288 R40 2.63844 0.00012 0.00000 0.00045 0.00046 2.63890 R41 2.04287 0.00066 0.00000 0.00365 0.00365 2.04652 R42 2.63332 -0.00014 0.00000 0.00017 0.00015 2.63347 R43 2.05338 -0.00000 0.00000 0.00005 0.00005 2.05343 R44 2.63836 -0.00002 0.00000 0.00101 0.00098 2.63934 R45 2.05386 0.00002 0.00000 0.00005 0.00005 2.05391 R46 2.63258 -0.00015 0.00000 -0.00098 -0.00099 2.63159 R47 2.05420 0.00004 0.00000 0.00012 0.00012 2.05432 R48 2.05700 -0.00066 0.00000 -0.00104 -0.00104 2.05596 A1 1.69284 0.00003 0.00000 0.01465 0.01456 1.70740 A2 1.94568 -0.00031 0.00000 -0.00051 -0.00039 1.94528 A3 2.29577 -0.00153 0.00000 0.00391 0.00386 2.29963 A4 1.72998 -0.00000 0.00000 -0.01609 -0.01616 1.71382 A5 1.80964 0.00088 0.00000 -0.00465 -0.00460 1.80504 A6 1.88197 0.00131 0.00000 -0.00232 -0.00239 1.87958 A7 2.26799 -0.00006 0.00000 0.00490 0.00469 2.27268 A8 1.96763 0.00027 0.00000 0.00085 0.00083 1.96846 A9 1.96439 0.00018 0.00000 0.00031 0.00039 1.96478 A10 2.28342 -0.00030 0.00000 0.00457 0.00431 2.28773 A11 1.96770 0.00018 0.00000 -0.00029 -0.00049 1.96721 A12 1.98855 0.00041 0.00000 0.00530 0.00520 1.99376 A13 1.45057 -0.00008 0.00000 -0.02714 -0.02733 1.42324 A14 1.99540 -0.00010 0.00000 0.00665 0.00670 2.00211 A15 2.27925 -0.00103 0.00000 -0.00035 -0.00085 2.27840 A16 1.64768 0.00083 0.00000 0.02075 0.02096 1.66864 A17 1.83299 -0.00006 0.00000 -0.01661 -0.01671 1.81629 A18 1.98043 0.00096 0.00000 0.00100 0.00097 1.98139 A19 1.90318 -0.00037 0.00000 -0.01010 -0.01039 1.89279 A20 1.56929 -0.00072 0.00000 -0.02074 -0.02061 1.54867 A21 2.81051 0.00109 0.00000 0.03050 0.03055 2.84106 A22 2.03386 0.00004 0.00000 0.01544 0.01434 2.04820 A23 1.79181 0.00060 0.00000 0.00864 0.00756 1.79937 A24 2.43564 -0.00055 0.00000 -0.00676 -0.00801 2.42764 A25 2.20494 -0.00083 0.00000 -0.00682 -0.00709 2.19785 A26 1.92311 -0.00058 0.00000 -0.00465 -0.00493 1.91818 A27 2.15469 0.00146 0.00000 0.01268 0.01240 2.16709 A28 2.00327 0.00038 0.00000 0.00245 0.00245 2.00572 A29 1.83846 -0.00015 0.00000 -0.00227 -0.00227 1.83619 A30 1.93117 0.00006 0.00000 0.00025 0.00025 1.93142 A31 1.92960 -0.00004 0.00000 0.00022 0.00022 1.92982 A32 1.93207 0.00005 0.00000 0.00054 0.00054 1.93261 A33 1.93036 0.00008 0.00000 0.00098 0.00098 1.93133 A34 1.90192 -0.00000 0.00000 0.00024 0.00024 1.90216 A35 2.17121 0.00041 0.00000 -0.00207 -0.00215 2.16906 A36 1.95124 0.00024 0.00000 0.00619 0.00611 1.95735 A37 2.16073 -0.00065 0.00000 -0.00411 -0.00419 2.15654 A38 2.00463 -0.00008 0.00000 -0.00186 -0.00186 2.00277 A39 1.83773 0.00014 0.00000 0.00114 0.00114 1.83887 A40 1.93383 -0.00003 0.00000 0.00017 0.00017 1.93400 A41 1.93638 0.00002 0.00000 0.00023 0.00023 1.93661 A42 1.92922 -0.00002 0.00000 -0.00063 -0.00063 1.92859 A43 1.92750 -0.00009 0.00000 -0.00075 -0.00075 1.92675 A44 1.89904 -0.00002 0.00000 -0.00015 -0.00015 1.89890 A45 2.11387 -0.00065 0.00000 0.00332 0.00332 2.11719 A46 2.09363 0.00073 0.00000 -0.00228 -0.00229 2.09134 A47 2.06645 -0.00001 0.00000 -0.00049 -0.00049 2.06596 A48 2.10735 -0.00000 0.00000 -0.00056 -0.00057 2.10678 A49 2.08033 -0.00005 0.00000 -0.00124 -0.00126 2.07907 A50 2.09516 0.00005 0.00000 0.00153 0.00151 2.09667 A51 2.09734 0.00003 0.00000 0.00087 0.00087 2.09821 A52 2.08861 -0.00004 0.00000 -0.00020 -0.00020 2.08841 A53 2.09723 0.00001 0.00000 -0.00067 -0.00067 2.09655 A54 2.09077 0.00002 0.00000 0.00012 0.00011 2.09088 A55 2.09620 0.00002 0.00000 0.00046 0.00046 2.09665 A56 2.09609 -0.00003 0.00000 -0.00049 -0.00050 2.09559 A57 2.09768 0.00001 0.00000 -0.00113 -0.00113 2.09655 A58 2.09682 0.00000 0.00000 0.00025 0.00025 2.09707 A59 2.08861 -0.00001 0.00000 0.00091 0.00091 2.08953 A60 2.10608 -0.00004 0.00000 0.00134 0.00134 2.10742 A61 2.08433 0.00026 0.00000 0.00111 0.00111 2.08544 A62 2.09214 -0.00021 0.00000 -0.00234 -0.00234 2.08980 A63 2.24017 -0.00221 0.00000 -0.00959 -0.00978 2.23039 A64 1.98378 0.00247 0.00000 0.00616 0.00594 1.98973 A65 2.05879 -0.00027 0.00000 0.00245 0.00233 2.06111 A66 2.10563 0.00010 0.00000 -0.00116 -0.00117 2.10446 A67 2.09907 0.00031 0.00000 0.00178 0.00169 2.10076 A68 2.07838 -0.00040 0.00000 -0.00034 -0.00044 2.07795 A69 2.10890 0.00000 0.00000 -0.00002 -0.00001 2.10889 A70 2.07818 -0.00011 0.00000 -0.00131 -0.00132 2.07687 A71 2.09610 0.00011 0.00000 0.00133 0.00132 2.09742 A72 2.08102 -0.00003 0.00000 0.00047 0.00043 2.08145 A73 2.10102 0.00007 0.00000 0.00009 0.00009 2.10110 A74 2.10114 -0.00004 0.00000 -0.00058 -0.00058 2.10056 A75 2.09274 0.00020 0.00000 -0.00034 -0.00037 2.09237 A76 2.10156 -0.00013 0.00000 0.00007 0.00008 2.10163 A77 2.08885 -0.00007 0.00000 0.00021 0.00022 2.08906 A78 2.11922 0.00001 0.00000 -0.00149 -0.00147 2.11775 A79 2.07871 0.00018 0.00000 0.00105 0.00104 2.07975 A80 2.08523 -0.00019 0.00000 0.00044 0.00043 2.08566 D1 1.01245 0.00061 0.00000 -0.00502 -0.00490 1.00755 D2 -1.66312 -0.00051 0.00000 -0.02093 -0.02077 -1.68389 D3 2.80494 0.00056 0.00000 -0.01645 -0.01642 2.78852 D4 0.12937 -0.00056 0.00000 -0.03236 -0.03230 0.09707 D5 -0.99962 0.00016 0.00000 -0.01567 -0.01566 -1.01528 D6 2.60799 -0.00096 0.00000 -0.03157 -0.03154 2.57645 D7 -0.99579 -0.00005 0.00000 0.05185 0.05236 -0.94343 D8 2.32518 -0.00032 0.00000 -0.01686 -0.01731 2.30786 D9 -2.97083 0.00026 0.00000 0.05230 0.05288 -2.91794 D10 0.35014 -0.00001 0.00000 -0.01641 -0.01679 0.33335 D11 1.37517 -0.00137 0.00000 0.06120 0.06168 1.43686 D12 -1.58705 -0.00163 0.00000 -0.00752 -0.00799 -1.59504 D13 1.58867 0.00025 0.00000 0.07077 0.07072 1.65940 D14 -1.58617 -0.00020 0.00000 0.03478 0.03479 -1.55138 D15 -0.37528 0.00024 0.00000 0.05159 0.05157 -0.32371 D16 2.73306 -0.00021 0.00000 0.01560 0.01564 2.74870 D17 -2.19843 -0.00055 0.00000 0.07194 0.07192 -2.12652 D18 0.90991 -0.00099 0.00000 0.03595 0.03598 0.94589 D19 0.25956 0.00006 0.00000 0.03010 0.03024 0.28980 D20 -2.54453 -0.00110 0.00000 -0.00681 -0.00660 -2.55113 D21 2.93581 0.00120 0.00000 0.04609 0.04618 2.98199 D22 0.13172 0.00004 0.00000 0.00919 0.00934 0.14106 D23 -1.00774 -0.00012 0.00000 -0.02424 -0.02407 -1.03182 D24 -2.60883 -0.00101 0.00000 -0.03423 -0.03411 -2.64294 D25 0.80574 -0.00035 0.00000 -0.06933 -0.06929 0.73645 D26 1.79318 0.00101 0.00000 0.01216 0.01234 1.80552 D27 0.19209 0.00012 0.00000 0.00217 0.00231 0.19440 D28 -2.67652 0.00078 0.00000 -0.03293 -0.03288 -2.70940 D29 0.60541 0.00070 0.00000 0.05143 0.05127 0.65668 D30 -2.54816 0.00066 0.00000 0.04223 0.04295 -2.50521 D31 2.59524 0.00051 0.00000 0.05528 0.05479 2.65003 D32 -0.55833 0.00048 0.00000 0.04607 0.04647 -0.51186 D33 -1.66793 0.00180 0.00000 0.05971 0.05902 -1.60891 D34 1.46168 0.00176 0.00000 0.05051 0.05070 1.51238 D35 0.37944 -0.00058 0.00000 0.04885 0.04889 0.42833 D36 -2.91003 -0.00003 0.00000 0.05316 0.05321 -2.85682 D37 2.01671 -0.00107 0.00000 -0.00264 -0.00272 2.01399 D38 -1.27275 -0.00053 0.00000 0.00167 0.00159 -1.27116 D39 -2.49103 0.00021 0.00000 0.01329 0.01332 -2.47771 D40 0.50270 0.00075 0.00000 0.01760 0.01764 0.52033 D41 0.26067 -0.00008 0.00000 -0.05767 -0.05761 0.20305 D42 3.13061 0.00055 0.00000 0.05063 0.05046 -3.10211 D43 -2.84407 0.00015 0.00000 -0.02606 -0.02587 -2.86994 D44 0.02588 0.00077 0.00000 0.08224 0.08221 0.10808 D45 -1.63729 0.00051 0.00000 -0.10204 -0.10191 -1.73920 D46 1.50522 -0.00060 0.00000 -0.12552 -0.12540 1.37983 D47 1.46946 0.00030 0.00000 -0.13204 -0.13216 1.33731 D48 -1.67121 -0.00082 0.00000 -0.15552 -0.15565 -1.82685 D49 0.48464 -0.00130 0.00000 -0.18467 -0.18489 0.29976 D50 -2.68831 0.00053 0.00000 -0.14147 -0.14188 -2.83018 D51 -2.40835 -0.00184 0.00000 -0.28484 -0.28444 -2.69279 D52 0.70188 -0.00001 0.00000 -0.24164 -0.24143 0.46046 D53 -3.09285 -0.00101 0.00000 -0.02971 -0.02990 -3.12275 D54 0.01847 0.00071 0.00000 0.01159 0.01178 0.03024 D55 -3.10955 -0.00006 0.00000 -0.00451 -0.00451 -3.11407 D56 -1.02090 -0.00006 0.00000 -0.00508 -0.00508 -1.02597 D57 1.08785 -0.00005 0.00000 -0.00446 -0.00446 1.08339 D58 3.10661 0.00057 0.00000 -0.00394 -0.00395 3.10266 D59 -0.03407 -0.00054 0.00000 -0.02725 -0.02724 -0.06131 D60 -3.10826 -0.00002 0.00000 -0.00175 -0.00175 -3.11001 D61 -1.02203 0.00002 0.00000 -0.00173 -0.00173 -1.02377 D62 1.08939 -0.00001 0.00000 -0.00164 -0.00164 1.08775 D63 3.01987 0.00039 0.00000 -0.00355 -0.00354 3.01633 D64 -0.09326 0.00026 0.00000 0.00712 0.00712 -0.08614 D65 0.02391 -0.00021 0.00000 -0.00764 -0.00764 0.01627 D66 -3.08922 -0.00034 0.00000 0.00303 0.00302 -3.08620 D67 -3.03976 -0.00023 0.00000 0.00097 0.00097 -3.03879 D68 0.14031 -0.00035 0.00000 -0.00251 -0.00251 0.13780 D69 -0.04205 0.00024 0.00000 0.00549 0.00549 -0.03656 D70 3.13802 0.00012 0.00000 0.00201 0.00200 3.14002 D71 0.00365 0.00004 0.00000 0.00395 0.00396 0.00761 D72 -3.13532 -0.00002 0.00000 0.00511 0.00511 -3.13021 D73 3.11654 0.00017 0.00000 -0.00686 -0.00686 3.10969 D74 -0.02243 0.00011 0.00000 -0.00570 -0.00570 -0.02814 D75 -0.01377 0.00010 0.00000 0.00198 0.00198 -0.01179 D76 -3.13810 -0.00006 0.00000 -0.00363 -0.00363 3.14146 D77 3.12520 0.00016 0.00000 0.00082 0.00082 3.12602 D78 0.00087 0.00000 0.00000 -0.00479 -0.00479 -0.00392 D79 -0.00433 -0.00006 0.00000 -0.00408 -0.00408 -0.00841 D80 -3.13270 -0.00013 0.00000 -0.00666 -0.00666 -3.13936 D81 3.12000 0.00010 0.00000 0.00153 0.00153 3.12153 D82 -0.00837 0.00003 0.00000 -0.00105 -0.00105 -0.00942 D83 0.03268 -0.00011 0.00000 0.00028 0.00028 0.03297 D84 3.13563 0.00002 0.00000 0.00385 0.00385 3.13948 D85 -3.12207 -0.00005 0.00000 0.00285 0.00285 -3.11922 D86 -0.01913 0.00008 0.00000 0.00642 0.00642 -0.01271 D87 3.10627 -0.00021 0.00000 -0.02279 -0.02266 3.08360 D88 -0.05044 0.00023 0.00000 -0.00120 -0.00109 -0.05154 D89 -0.00085 0.00021 0.00000 0.01449 0.01451 0.01366 D90 3.12563 0.00065 0.00000 0.03608 0.03608 -3.12148 D91 -3.12034 0.00009 0.00000 0.01258 0.01276 -3.10758 D92 0.01371 0.00031 0.00000 0.01267 0.01283 0.02653 D93 -0.00827 -0.00035 0.00000 -0.01964 -0.01968 -0.02795 D94 3.12578 -0.00014 0.00000 -0.01954 -0.01962 3.10616 D95 0.00515 0.00006 0.00000 -0.00019 -0.00017 0.00498 D96 -3.13700 -0.00001 0.00000 -0.00260 -0.00260 -3.13960 D97 -3.12150 -0.00038 0.00000 -0.02155 -0.02148 3.14021 D98 0.01954 -0.00045 0.00000 -0.02395 -0.02392 -0.00438 D99 -0.00041 -0.00018 0.00000 -0.00951 -0.00953 -0.00994 D100 -3.13835 -0.00006 0.00000 -0.00082 -0.00084 -3.13919 D101 -3.14144 -0.00012 0.00000 -0.00708 -0.00706 3.13468 D102 0.00380 0.00000 0.00000 0.00161 0.00163 0.00543 D103 -0.00857 0.00003 0.00000 0.00446 0.00444 -0.00413 D104 -3.14038 0.00012 0.00000 0.01092 0.01092 -3.12945 D105 3.12937 -0.00009 0.00000 -0.00423 -0.00424 3.12513 D106 -0.00243 -0.00000 0.00000 0.00223 0.00224 -0.00019 D107 0.01310 0.00024 0.00000 0.01031 0.01033 0.02343 D108 -3.12092 0.00002 0.00000 0.01021 0.01027 -3.11066 D109 -3.13821 0.00015 0.00000 0.00390 0.00390 -3.13432 D110 0.01095 -0.00007 0.00000 0.00380 0.00383 0.01478 Item Value Threshold Converged? Maximum Force 0.002470 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.490100 0.001800 NO RMS Displacement 0.102731 0.001200 NO Predicted change in Energy=-1.063673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.168011 -0.161028 -0.174914 2 6 0 0.106097 -0.552873 1.179164 3 6 0 1.118298 -0.604150 2.159089 4 6 0 2.374824 -0.023032 2.200853 5 6 0 2.697971 -1.543290 -0.163564 6 6 0 1.620491 -1.521849 -0.798256 7 6 0 1.042610 -2.085711 -2.031248 8 8 0 0.135126 -1.604332 -2.677122 9 8 0 1.665676 -3.245504 -2.343504 10 6 0 1.200206 -3.877978 -3.547305 11 1 0 1.780231 -4.797633 -3.629877 12 1 0 0.131875 -4.099156 -3.478557 13 1 0 1.374907 -3.232808 -4.412481 14 6 0 4.052045 -1.783879 0.213943 15 8 0 5.011058 -1.171028 -0.233432 16 8 0 4.156117 -2.759179 1.154678 17 6 0 5.500976 -3.082141 1.539353 18 1 0 5.407608 -3.891707 2.264153 19 1 0 6.084802 -3.408140 0.674252 20 1 0 5.996108 -2.218781 1.993765 21 1 0 3.112693 -0.574350 2.783598 22 6 0 2.813771 1.318223 1.823327 23 6 0 1.918445 2.405807 1.813719 24 6 0 2.376764 3.701504 1.597469 25 6 0 3.735550 3.939020 1.377291 26 6 0 4.637707 2.872120 1.388676 27 6 0 4.185934 1.578194 1.628513 28 1 0 4.891977 0.753749 1.633979 29 1 0 5.696223 3.050576 1.220134 30 1 0 4.091957 4.951695 1.208405 31 1 0 1.672931 4.528625 1.604154 32 1 0 0.868455 2.226421 2.013778 33 1 0 0.981259 -1.425583 2.863580 34 1 0 -0.705909 -1.251198 1.379648 35 1 0 -0.671464 -0.558668 -0.743498 36 6 0 0.594259 1.130354 -0.828968 37 6 0 1.850722 1.453212 -1.348301 38 6 0 2.062382 2.676969 -1.986801 39 6 0 1.029584 3.603776 -2.114867 40 6 0 -0.233497 3.292949 -1.606215 41 6 0 -0.448277 2.065568 -0.984381 42 1 0 -1.441706 1.818086 -0.616238 43 1 0 -1.055500 3.997348 -1.705787 44 1 0 1.201803 4.553164 -2.615181 45 1 0 3.049231 2.900730 -2.382809 46 1 0 2.673338 0.753676 -1.265978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410994 0.000000 3 C 2.558706 1.409764 0.000000 4 C 3.245510 2.543954 1.385027 0.000000 5 C 2.882963 3.082475 2.961768 2.829501 0.000000 6 C 2.085686 2.672544 3.136919 3.436585 1.250702 7 C 2.813414 3.678776 4.445186 4.892863 2.553954 8 O 2.888815 3.997168 5.035468 5.595659 3.590247 9 O 4.057065 4.700185 5.248783 5.615905 2.952169 10 C 5.123881 5.881573 6.579331 7.020089 4.375359 11 H 6.002844 6.629298 7.178830 7.559614 4.842347 12 H 5.140449 5.854157 6.706054 7.341750 4.909835 13 H 5.371164 6.329173 7.082459 7.418806 4.760070 14 C 4.227361 4.244706 3.712442 3.140296 1.426153 15 O 4.947589 5.141613 4.604247 3.767408 2.343893 16 O 4.941983 4.612054 3.857633 3.428408 2.311350 17 C 6.317605 5.969226 5.072710 4.423636 3.622821 18 H 6.878982 6.358540 5.405298 4.916140 4.330243 19 H 6.802443 6.644727 5.893493 5.249133 3.956037 20 H 6.550132 6.175034 5.140758 4.240034 3.998508 21 H 4.194614 3.407974 2.090098 1.089951 3.129953 22 C 3.630593 3.353721 2.585127 1.460879 3.485600 23 C 3.688811 3.527188 3.133585 2.501483 4.484716 24 C 4.789477 4.840520 4.520820 3.773095 5.541866 25 C 5.652174 5.778346 5.301094 4.269389 5.788482 26 C 5.623432 5.684185 5.006418 3.763267 5.066347 27 C 4.735077 4.624763 3.801911 2.484274 3.894770 28 H 5.140502 4.981843 4.044784 2.694586 3.649823 29 H 6.543828 6.651017 5.932626 4.630396 5.657538 30 H 6.591727 6.796191 6.372901 5.355503 6.783092 31 H 5.236671 5.334530 5.192394 4.643952 6.406535 32 H 3.313746 3.000374 2.845288 2.713703 4.722146 33 H 3.390121 2.089208 1.090798 2.085277 3.482033 34 H 2.090184 1.089590 2.086608 3.416678 3.748763 35 H 1.089092 2.073949 3.410327 4.270360 3.557934 36 C 1.509020 2.665360 3.494510 3.698719 3.466516 37 C 2.610388 3.668266 4.131703 3.879494 3.331735 38 C 3.863393 4.927704 5.370795 4.992401 4.640986 39 C 4.321976 5.383419 5.998434 5.795588 5.751815 40 C 3.760291 4.760673 5.585002 5.682679 5.836433 41 C 2.448016 3.441583 4.411684 4.741083 4.857620 42 H 2.588986 3.352702 4.485899 5.088381 5.351699 43 H 4.597025 5.511511 6.390340 6.572093 6.867726 44 H 5.408072 6.455171 7.028408 6.746238 6.739117 45 H 4.748747 5.768628 6.053225 5.478428 4.979734 46 H 2.881626 3.778428 3.999116 3.565292 2.547936 6 7 8 9 10 6 C 0.000000 7 C 1.473824 0.000000 8 O 2.396509 1.213428 0.000000 9 O 2.315345 1.353084 2.268773 0.000000 10 C 3.644894 2.352762 2.657269 1.437297 0.000000 11 H 4.332939 3.233300 3.716354 2.019154 1.090419 12 H 4.005310 2.641610 2.620393 2.090362 1.093150 13 H 4.006285 2.663931 2.683368 2.089347 1.093295 14 C 2.646821 3.766787 4.871628 3.790995 5.163838 15 O 3.455148 4.451670 5.471206 4.466255 5.729915 16 O 3.431375 4.505287 5.673159 4.321584 5.665489 17 C 4.791356 5.798198 6.982474 5.460110 6.708508 18 H 5.416348 6.384771 7.579403 5.970774 7.174640 19 H 5.065219 5.873010 7.062866 5.353688 6.473142 20 H 5.237090 6.384010 7.519697 6.214395 7.513792 21 H 3.994258 5.454557 6.304462 5.959538 7.392692 22 C 4.045074 5.438890 5.997542 6.285556 7.645115 23 C 4.726275 5.977005 6.279260 7.020236 8.291104 24 C 5.796107 6.959842 7.172793 8.018593 9.235883 25 C 6.247204 7.427479 7.754358 8.351411 9.580452 26 C 5.761356 7.014320 7.539401 7.758058 9.041247 27 C 4.699039 6.057931 6.713867 6.737706 8.091568 28 H 4.668696 6.026113 6.839135 6.497954 7.869419 29 H 6.449229 7.655654 8.233017 8.281633 9.536640 30 H 7.213987 8.325800 8.586928 9.257266 10.437535 31 H 6.510189 7.573830 7.635924 8.719011 9.870764 32 H 4.745800 5.914984 6.100572 7.040130 8.264344 33 H 3.718457 4.939521 5.607787 5.558261 6.867432 34 H 3.198227 3.922747 4.158056 4.843918 5.899840 35 H 2.486720 2.632149 2.341560 3.904015 4.730994 36 C 2.843989 3.462595 3.332414 4.752882 5.730612 37 C 3.034229 3.693702 3.749348 4.806517 5.803480 38 C 4.386112 4.870834 4.745566 5.946452 6.793073 39 C 5.324910 5.690115 5.314185 6.882552 7.619555 40 C 5.222294 5.544283 5.026538 6.848490 7.566077 41 C 4.145360 4.533409 4.083369 5.875671 6.679208 42 H 4.534904 4.838771 4.294949 6.187020 6.929358 43 H 6.200490 6.442949 5.808605 7.763400 8.396437 44 H 6.354707 6.666406 6.249511 7.817174 8.482512 45 H 4.910328 5.386531 5.373473 6.300156 7.122207 46 H 2.550542 3.362592 3.740862 4.262615 5.369058 11 12 13 14 15 11 H 0.000000 12 H 1.796621 0.000000 13 H 1.795949 1.779860 0.000000 14 C 5.386911 5.861979 5.538074 0.000000 15 O 5.926749 6.550664 5.910751 1.222881 0.000000 16 O 5.717701 6.281475 6.241211 1.359052 2.275961 17 C 6.596044 7.418961 7.243720 2.354060 2.652384 18 H 6.979839 7.800968 7.827788 3.237877 3.714469 19 H 6.243841 7.291136 6.934602 2.642386 2.642250 20 H 7.486618 8.238407 7.963902 2.671382 2.651135 21 H 7.793859 7.779725 7.865803 2.991399 3.614178 22 C 8.258895 8.040556 7.852867 3.707624 3.905726 23 C 9.030028 8.574064 8.417540 4.966387 5.152556 24 C 9.995816 9.573707 9.230812 5.900012 5.833804 25 C 10.257881 10.058728 9.514684 5.848514 5.507625 26 C 9.600842 9.622430 9.031580 4.837492 4.372375 27 C 8.607511 8.645800 8.218346 3.649996 3.421387 28 H 8.258873 8.505720 8.051216 3.026804 2.684430 29 H 10.022574 10.205799 9.480561 5.204584 4.517105 30 H 11.126656 10.934705 10.293824 6.808709 6.356994 31 H 10.695125 10.131507 9.824895 6.887713 6.856082 32 H 9.056463 8.409591 8.447277 5.427445 5.809800 33 H 7.360303 6.934850 7.507469 4.071692 5.088768 34 H 6.622193 5.693409 6.465705 4.927550 5.940722 35 H 5.684261 4.545433 4.979970 4.972864 5.738137 36 C 6.662781 5.880637 5.699839 4.640765 5.015888 37 C 6.654595 6.190414 5.619109 4.214878 4.256441 38 C 7.658263 7.201949 6.425108 5.357350 5.155198 39 C 8.569854 7.874052 7.220606 6.601928 6.495435 40 C 8.579501 7.634290 7.283378 6.888616 7.022605 41 C 7.685600 6.675427 6.568765 6.042113 6.390917 42 H 7.951770 6.758904 6.917825 6.621530 7.121763 43 H 9.439025 8.372930 8.093715 7.949526 8.104508 44 H 9.423460 8.760868 7.992597 7.502396 7.276642 45 H 7.901288 7.662248 6.674071 5.449250 5.004778 46 H 6.099401 5.908004 5.241990 3.245025 3.199308 16 17 18 19 20 16 O 0.000000 17 C 1.435593 0.000000 18 H 2.019848 1.090618 0.000000 19 H 2.090882 1.093402 1.794495 0.000000 20 H 2.093242 1.094092 1.793913 1.778639 0.000000 21 H 2.918148 3.679818 4.067102 4.616615 3.412048 22 C 4.344443 5.163808 5.836582 5.861614 4.760957 23 C 5.667326 6.559526 7.213586 7.242851 6.168189 24 C 6.715845 7.468730 8.202886 8.071487 6.950286 25 C 6.715079 7.241526 8.056214 7.745579 6.588525 26 C 5.656696 6.018402 6.863567 6.484300 5.303646 27 C 4.363279 4.843140 5.640597 5.420317 4.222222 28 H 3.621033 3.885085 4.716275 4.434549 3.191314 29 H 6.010779 6.144123 7.026277 6.493380 5.334281 30 H 7.711328 8.163173 9.002850 8.610667 7.460450 31 H 7.712349 8.519501 9.235010 9.128064 8.023038 32 H 6.033488 7.061598 7.622210 7.794413 6.786239 33 H 3.844287 4.992555 5.102318 5.896595 5.151160 34 H 5.095480 6.473275 6.717867 7.159870 6.799293 35 H 5.634790 7.048287 7.557131 7.468376 7.396290 36 C 5.634726 6.886939 7.612937 7.280361 6.954458 37 C 5.415163 6.498641 7.366778 6.756545 6.468165 38 C 6.618483 7.577931 8.509327 7.764638 7.435554 39 C 7.807197 8.834487 9.722405 9.083026 8.686160 40 C 7.969912 9.133486 9.920741 9.488204 9.063498 41 C 7.003871 8.262068 8.962896 8.682953 8.291870 42 H 7.444671 8.766963 9.370779 9.253493 8.856042 43 H 8.999659 10.180249 10.943919 10.558870 10.102084 44 H 8.741291 9.697470 10.621325 9.901838 9.491416 45 H 6.765618 7.562352 8.561156 7.639513 7.351726 46 H 4.516454 5.529821 6.443418 5.720427 5.522882 21 22 23 24 25 21 H 0.000000 22 C 2.143200 0.000000 23 C 3.353838 1.408737 0.000000 24 C 4.497935 2.433519 1.391277 0.000000 25 C 4.768244 2.813752 2.417246 1.396850 0.000000 26 C 4.018660 2.435212 2.791504 2.417299 1.397244 27 C 2.668242 1.410095 2.420899 2.789714 2.416497 28 H 2.500264 2.161810 3.406390 3.875163 3.398406 29 H 4.717959 3.416638 3.878102 3.403659 2.158302 30 H 5.829011 3.900514 3.401780 2.157831 1.086766 31 H 5.431792 3.414123 2.147220 1.086073 2.157197 32 H 3.670633 2.155308 1.083828 2.150391 3.399757 33 H 2.296520 3.459581 4.081676 5.462371 6.210808 34 H 4.124430 4.380289 4.522095 5.837772 6.831173 35 H 5.173055 4.717857 4.694156 5.737672 6.644450 36 C 4.722198 3.463553 3.219324 3.959259 4.756458 37 C 4.772438 3.317365 3.303089 3.742873 4.142544 38 C 5.867788 4.114347 3.812899 3.741055 3.963506 39 C 6.766907 4.890445 4.202261 3.950428 4.430554 40 C 6.739692 4.994712 4.136886 4.152586 5.007200 41 C 5.817847 4.368376 3.680558 4.162102 5.156717 42 H 6.166457 4.930561 4.188165 4.798799 5.939402 43 H 7.643875 5.882484 4.874862 4.772783 5.697625 44 H 7.686983 5.723953 4.973920 4.455589 4.768321 45 H 6.226714 4.500150 4.374297 4.115344 3.960736 46 H 4.284362 3.143604 3.575463 4.120313 4.273357 26 27 28 29 30 26 C 0.000000 27 C 1.391354 0.000000 28 H 2.147632 1.085466 0.000000 29 H 1.086604 2.148408 2.468501 0.000000 30 H 2.157539 3.400858 4.294636 2.487581 0.000000 31 H 3.402989 3.875670 4.961132 4.303368 2.487426 32 H 3.874912 3.402102 4.301365 4.961496 4.297292 33 H 5.832256 4.562676 4.642749 6.705804 7.285995 34 H 6.749523 5.656635 5.951540 7.714791 7.843770 35 H 6.671114 5.812652 6.190856 7.578253 7.540836 36 C 4.929621 4.374917 4.967727 5.823753 5.566636 37 C 4.155915 3.785532 4.316534 4.892474 4.878449 38 C 4.250203 4.334428 4.981508 4.860947 4.416208 39 C 5.082193 5.298907 6.090531 5.762445 4.715841 40 C 5.733681 5.738922 6.573954 6.573323 5.420616 41 C 5.670023 5.342346 6.090566 6.601894 5.809627 42 H 6.487675 6.063562 6.805279 7.472705 6.615909 43 H 6.576811 6.666520 7.552976 7.419107 5.991628 44 H 5.537347 5.980336 6.790309 6.096492 4.809535 45 H 4.092453 4.374002 4.913229 4.473277 4.265038 46 H 3.923486 3.368361 3.651316 4.538098 5.075276 31 32 33 34 35 31 H 0.000000 32 H 2.472877 0.000000 33 H 6.125126 3.751269 0.000000 34 H 6.254250 3.869700 2.253664 0.000000 35 H 6.073567 4.210776 4.061286 2.233502 0.000000 36 C 4.316465 3.059044 4.507493 3.498601 2.112381 37 C 4.266939 3.586959 5.175265 4.614315 3.282510 38 C 4.058973 4.199177 6.444064 5.867445 4.414642 39 C 3.885918 4.355316 7.076844 6.228510 4.701080 40 C 3.932917 3.931429 6.612053 5.457822 3.971278 41 C 4.155321 3.278508 5.388740 4.081170 2.644703 42 H 4.688084 3.524282 5.338660 3.734363 2.501685 43 H 4.322303 4.546751 7.378054 6.098308 4.672340 44 H 4.245628 5.191543 8.112391 7.299907 5.757009 45 H 4.521075 4.953833 7.107608 6.745048 5.338385 46 H 4.846516 4.022858 4.966443 4.736895 3.630831 36 37 38 39 40 36 C 0.000000 37 C 1.397371 0.000000 38 C 2.426517 1.396446 0.000000 39 C 2.821500 2.426276 1.393572 0.000000 40 C 2.442563 2.791974 2.407351 1.396680 0.000000 41 C 1.409135 2.406827 2.771655 2.414157 1.392577 42 H 2.159487 3.392511 3.859373 3.397330 2.148265 43 H 3.422013 3.878988 3.397581 2.160976 1.087097 44 H 3.908363 3.411126 2.157676 1.086882 2.160148 45 H 3.402285 2.145213 1.086629 2.155236 3.396062 46 H 2.157645 1.082970 2.142874 3.397883 3.874708 41 42 43 44 45 41 C 0.000000 42 H 1.087969 0.000000 43 H 2.149632 2.466871 0.000000 44 H 3.401530 4.297041 2.496266 0.000000 45 H 3.858194 4.945848 4.302295 2.489483 0.000000 46 H 3.397770 4.299851 4.961761 4.292071 2.449173 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.221719 1.462567 1.379234 2 6 0 -0.224928 0.565056 2.467980 3 6 0 -0.035969 -0.831690 2.496757 4 6 0 0.496003 -1.697660 1.555800 5 6 0 -1.623719 -0.647583 0.003321 6 6 0 -1.744653 0.568448 0.269591 7 6 0 -2.607430 1.707403 -0.091731 8 8 0 -2.294511 2.879042 -0.049886 9 8 0 -3.826692 1.259611 -0.470835 10 6 0 -4.750807 2.285000 -0.871349 11 1 0 -5.674938 1.758843 -1.112503 12 1 0 -4.912199 2.997766 -0.058396 13 1 0 -4.373383 2.822117 -1.745620 14 6 0 -1.792356 -1.937403 -0.581348 15 8 0 -1.355090 -2.259437 -1.677036 16 8 0 -2.474786 -2.784156 0.233710 17 6 0 -2.720349 -4.085147 -0.321309 18 1 0 -3.296760 -4.618090 0.435771 19 1 0 -3.288718 -4.009342 -1.252297 20 1 0 -1.780836 -4.608132 -0.523394 21 1 0 0.103673 -2.713664 1.598323 22 6 0 1.668273 -1.560803 0.694859 23 6 0 2.738056 -0.713384 1.044123 24 6 0 3.910202 -0.703102 0.294710 25 6 0 4.036956 -1.530495 -0.823568 26 6 0 2.987335 -2.380787 -1.180764 27 6 0 1.823164 -2.410969 -0.419410 28 1 0 1.010887 -3.072477 -0.703750 29 1 0 3.080579 -3.028340 -2.048340 30 1 0 4.953158 -1.521206 -1.407989 31 1 0 4.728319 -0.050699 0.585588 32 1 0 2.652307 -0.092793 1.928542 33 1 0 -0.628037 -1.320931 3.271314 34 1 0 -0.816537 0.924513 3.309405 35 1 0 -0.734514 2.390955 1.626743 36 6 0 0.827125 1.780471 0.341928 37 6 0 0.956919 1.237305 -0.938997 38 6 0 1.951526 1.693482 -1.806592 39 6 0 2.838436 2.693895 -1.413390 40 6 0 2.717476 3.250868 -0.138296 41 6 0 1.714907 2.807250 0.720383 42 1 0 1.608117 3.265570 1.701309 43 1 0 3.392060 4.040174 0.183749 44 1 0 3.608446 3.045074 -2.095351 45 1 0 2.028072 1.254311 -2.797567 46 1 0 0.282258 0.459541 -1.274765 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2523279 0.1954042 0.1373022 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2303.4380734327 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.44D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.008550 -0.002817 0.011750 Ang= -1.70 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.11935738 A.U. after 14 cycles NFock= 14 Conv=0.66D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.001763750 -0.003705827 -0.001950125 2 6 0.001502926 -0.000426237 -0.001488638 3 6 0.001064744 0.000145983 -0.001156461 4 6 0.000073199 -0.000777403 -0.002880822 5 6 0.001071565 -0.004052644 0.001974527 6 6 -0.002006956 0.003822411 0.000453978 7 6 -0.001967509 -0.001100852 0.002679541 8 8 0.000650459 -0.002425285 -0.002555073 9 8 -0.000713478 0.001609203 -0.001153903 10 6 -0.000017510 0.000047345 0.000032243 11 1 -0.000121308 0.000028253 -0.000249092 12 1 -0.000131032 -0.000094139 0.000012310 13 1 0.000028434 -0.000040765 -0.000104384 14 6 0.001330113 0.003259519 0.000630023 15 8 -0.000396838 0.000121514 0.000439938 16 8 -0.000066087 -0.001285494 -0.000328277 17 6 -0.000073872 -0.000067981 -0.000154806 18 1 -0.000068969 -0.000062675 -0.000011838 19 1 0.000070504 0.000043810 0.000050768 20 1 -0.000043309 -0.000024841 -0.000067531 21 1 -0.000489036 0.000020565 0.000726139 22 6 -0.000158489 0.000418430 0.001783237 23 6 0.000300060 -0.000020602 0.000120789 24 6 -0.000026334 0.000016212 -0.000156376 25 6 -0.000233371 0.000249627 -0.000207979 26 6 0.000052750 -0.000327970 -0.000076463 27 6 -0.000164924 0.000001525 -0.000734974 28 1 0.000176417 -0.000288540 0.000002543 29 1 -0.000004186 -0.000052934 0.000088223 30 1 -0.000064653 0.000032612 0.000032570 31 1 -0.000154854 0.000060303 -0.000102639 32 1 -0.000827460 -0.000066172 -0.000354149 33 1 -0.000244371 0.000920181 0.000827703 34 1 -0.000162908 0.000250374 0.000052914 35 1 -0.000883378 0.000253840 0.001704431 36 6 -0.001817456 0.001742397 0.002488226 37 6 0.001580525 0.000240784 -0.000093248 38 6 0.000164166 0.000550234 0.000012779 39 6 0.000124429 -0.000036465 -0.000138230 40 6 0.000397451 -0.000206820 -0.000180155 41 6 0.000353587 -0.000082418 -0.000624917 42 1 0.000453904 0.000250286 0.000322943 43 1 0.000047855 0.000044640 -0.000020498 44 1 0.000018876 0.000049876 0.000090493 45 1 -0.000016085 0.000158364 -0.000062805 46 1 -0.000371339 0.000807779 0.000327068 ------------------------------------------------------------------- Cartesian Forces: Max 0.004052644 RMS 0.001045065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004310914 RMS 0.000822556 Search for a saddle point. Step number 29 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02809 -0.00131 0.00764 0.00781 0.01142 Eigenvalues --- 0.01181 0.01206 0.01349 0.01557 0.01739 Eigenvalues --- 0.01778 0.01882 0.01946 0.02075 0.02101 Eigenvalues --- 0.02117 0.02125 0.02137 0.02139 0.02149 Eigenvalues --- 0.02151 0.02152 0.02153 0.02159 0.02161 Eigenvalues --- 0.02171 0.02177 0.02286 0.02301 0.02387 Eigenvalues --- 0.02483 0.02893 0.03906 0.04657 0.04974 Eigenvalues --- 0.05422 0.05768 0.06341 0.06937 0.07515 Eigenvalues --- 0.07848 0.08758 0.09501 0.10163 0.10172 Eigenvalues --- 0.10637 0.10643 0.14475 0.15472 0.15843 Eigenvalues --- 0.15990 0.15996 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16002 Eigenvalues --- 0.16006 0.16007 0.16020 0.16024 0.16067 Eigenvalues --- 0.16104 0.18647 0.20275 0.22000 0.22007 Eigenvalues --- 0.22023 0.22027 0.22602 0.23488 0.23553 Eigenvalues --- 0.24469 0.24890 0.24976 0.25007 0.25011 Eigenvalues --- 0.25063 0.25083 0.26150 0.30004 0.31415 Eigenvalues --- 0.31508 0.32520 0.33344 0.34423 0.34443 Eigenvalues --- 0.34444 0.34452 0.34455 0.34509 0.34755 Eigenvalues --- 0.34760 0.34777 0.34778 0.34875 0.34968 Eigenvalues --- 0.35149 0.35154 0.35175 0.35181 0.35182 Eigenvalues --- 0.35188 0.35205 0.35257 0.35514 0.36701 Eigenvalues --- 0.37743 0.39798 0.40045 0.41578 0.41750 Eigenvalues --- 0.42016 0.42083 0.45011 0.45344 0.45692 Eigenvalues --- 0.45933 0.46389 0.46407 0.46461 0.46739 Eigenvalues --- 0.47825 0.54153 0.55218 0.60176 0.65464 Eigenvalues --- 0.96770 0.97837 Eigenvectors required to have negative eigenvalues: R2 R9 D14 D13 D5 1 -0.55802 -0.53201 0.23171 0.19425 -0.17124 D25 D6 D40 D16 D39 1 0.15034 -0.14438 0.13014 0.12806 0.12344 RFO step: Lambda0=1.440946801D-04 Lambda=-2.39033496D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09217765 RMS(Int)= 0.02518820 Iteration 2 RMS(Cart)= 0.08114870 RMS(Int)= 0.00516440 Iteration 3 RMS(Cart)= 0.01019550 RMS(Int)= 0.00068396 Iteration 4 RMS(Cart)= 0.00010952 RMS(Int)= 0.00068304 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00068304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66639 -0.00229 0.00000 -0.02042 -0.02102 2.64537 R2 3.94138 -0.00118 0.00000 0.03641 0.03668 3.97806 R3 2.05809 -0.00030 0.00000 -0.00629 -0.00629 2.05180 R4 2.85163 0.00236 0.00000 0.00631 0.00631 2.85795 R5 2.66407 -0.00150 0.00000 0.00677 0.00635 2.67041 R6 2.05903 -0.00003 0.00000 0.00052 0.00052 2.05955 R7 2.61732 -0.00212 0.00000 -0.01383 -0.01372 2.60360 R8 2.06131 -0.00013 0.00000 -0.00009 -0.00009 2.06122 R9 5.34698 -0.00120 0.00000 0.23589 0.23599 5.58297 R10 2.05971 0.00005 0.00000 0.00059 0.00059 2.06030 R11 2.76066 -0.00041 0.00000 -0.01181 -0.01181 2.74885 R12 2.36348 0.00273 0.00000 0.00601 0.00633 2.36982 R13 2.69504 0.00053 0.00000 -0.00820 -0.00820 2.68684 R14 2.78512 0.00277 0.00000 0.01905 0.01905 2.80418 R15 2.29305 -0.00009 0.00000 0.00245 0.00245 2.29550 R16 2.55696 -0.00143 0.00000 -0.00704 -0.00704 2.54991 R17 2.71610 0.00036 0.00000 0.00101 0.00101 2.71710 R18 2.06059 -0.00007 0.00000 -0.00038 -0.00038 2.06022 R19 2.06575 0.00015 0.00000 0.00073 0.00073 2.06649 R20 2.06603 0.00006 0.00000 0.00043 0.00043 2.06645 R21 2.31091 -0.00041 0.00000 0.00131 0.00131 2.31222 R22 2.56824 0.00063 0.00000 0.00052 0.00052 2.56876 R23 2.71288 -0.00013 0.00000 -0.00123 -0.00123 2.71164 R24 2.06097 0.00004 0.00000 0.00021 0.00021 2.06118 R25 2.06623 -0.00002 0.00000 -0.00002 -0.00002 2.06621 R26 2.06753 -0.00007 0.00000 -0.00037 -0.00037 2.06716 R27 2.66213 0.00032 0.00000 0.00187 0.00187 2.66400 R28 2.66469 -0.00018 0.00000 -0.00045 -0.00045 2.66424 R29 2.62913 -0.00007 0.00000 -0.00169 -0.00169 2.62745 R30 2.04814 0.00075 0.00000 0.00250 0.00250 2.05064 R31 2.63966 0.00001 0.00000 0.00139 0.00139 2.64105 R32 2.05238 0.00015 0.00000 0.00041 0.00041 2.05279 R33 2.64041 0.00053 0.00000 0.00120 0.00121 2.64161 R34 2.05369 0.00000 0.00000 0.00006 0.00006 2.05375 R35 2.62928 -0.00003 0.00000 -0.00023 -0.00023 2.62905 R36 2.05338 -0.00003 0.00000 -0.00026 -0.00026 2.05312 R37 2.05123 0.00033 0.00000 0.00237 0.00237 2.05360 R38 2.64065 0.00189 0.00000 0.00653 0.00654 2.64719 R39 2.66288 -0.00040 0.00000 -0.00105 -0.00105 2.66183 R40 2.63890 0.00045 0.00000 0.00228 0.00228 2.64118 R41 2.04652 -0.00078 0.00000 -0.00445 -0.00445 2.04207 R42 2.63347 -0.00056 0.00000 -0.00183 -0.00183 2.63164 R43 2.05343 0.00004 0.00000 0.00036 0.00036 2.05379 R44 2.63934 -0.00019 0.00000 -0.00057 -0.00058 2.63877 R45 2.05391 0.00000 0.00000 0.00002 0.00002 2.05392 R46 2.63159 0.00029 0.00000 0.00109 0.00108 2.63267 R47 2.05432 -0.00001 0.00000 -0.00002 -0.00002 2.05430 R48 2.05596 -0.00036 0.00000 -0.00032 -0.00032 2.05565 A1 1.70740 0.00054 0.00000 0.00025 0.00042 1.70782 A2 1.94528 -0.00016 0.00000 0.01227 0.01218 1.95746 A3 2.29963 -0.00323 0.00000 -0.02640 -0.02627 2.27336 A4 1.71382 -0.00039 0.00000 -0.03306 -0.03279 1.68104 A5 1.80504 0.00169 0.00000 0.01876 0.01850 1.82354 A6 1.87958 0.00231 0.00000 0.01985 0.02000 1.89958 A7 2.27268 0.00011 0.00000 0.00483 0.00482 2.27750 A8 1.96846 0.00008 0.00000 -0.00439 -0.00437 1.96409 A9 1.96478 0.00014 0.00000 -0.00462 -0.00478 1.96000 A10 2.28773 -0.00065 0.00000 0.01649 0.01786 2.30559 A11 1.96721 0.00077 0.00000 -0.00501 -0.00577 1.96144 A12 1.99376 0.00003 0.00000 -0.01415 -0.01482 1.97894 A13 1.42324 0.00060 0.00000 -0.03075 -0.03075 1.39249 A14 2.00211 -0.00019 0.00000 -0.00982 -0.01124 1.99087 A15 2.27840 -0.00099 0.00000 0.01577 0.01624 2.29464 A16 1.66864 0.00032 0.00000 -0.01599 -0.01579 1.65285 A17 1.81629 -0.00063 0.00000 -0.00007 -0.00006 1.81623 A18 1.98139 0.00110 0.00000 0.00425 0.00394 1.98533 A19 1.89279 -0.00082 0.00000 -0.02567 -0.02540 1.86739 A20 1.54867 -0.00093 0.00000 -0.03539 -0.03507 1.51360 A21 2.84106 0.00173 0.00000 0.05858 0.05633 2.89740 A22 2.04820 -0.00091 0.00000 -0.00747 -0.00807 2.04013 A23 1.79937 0.00136 0.00000 0.02555 0.02551 1.82488 A24 2.42764 -0.00047 0.00000 -0.02163 -0.02147 2.40617 A25 2.19785 0.00378 0.00000 0.03606 0.03519 2.23304 A26 1.91818 0.00054 0.00000 0.00151 0.00070 1.91888 A27 2.16709 -0.00431 0.00000 -0.03678 -0.03754 2.12955 A28 2.00572 -0.00080 0.00000 -0.00579 -0.00579 1.99993 A29 1.83619 0.00037 0.00000 0.00386 0.00386 1.84005 A30 1.93142 -0.00003 0.00000 0.00019 0.00019 1.93161 A31 1.92982 0.00005 0.00000 -0.00005 -0.00005 1.92978 A32 1.93261 -0.00014 0.00000 -0.00178 -0.00178 1.93083 A33 1.93133 -0.00021 0.00000 -0.00222 -0.00222 1.92911 A34 1.90216 -0.00003 0.00000 0.00005 0.00005 1.90220 A35 2.16906 0.00025 0.00000 -0.00784 -0.00809 2.16096 A36 1.95735 -0.00062 0.00000 -0.00012 -0.00038 1.95697 A37 2.15654 0.00039 0.00000 0.00881 0.00855 2.16510 A38 2.00277 0.00013 0.00000 0.00192 0.00192 2.00468 A39 1.83887 -0.00010 0.00000 -0.00166 -0.00166 1.83720 A40 1.93400 0.00014 0.00000 0.00117 0.00117 1.93517 A41 1.93661 -0.00006 0.00000 0.00049 0.00049 1.93710 A42 1.92859 0.00000 0.00000 0.00005 0.00005 1.92864 A43 1.92675 0.00008 0.00000 0.00037 0.00037 1.92712 A44 1.89890 -0.00006 0.00000 -0.00042 -0.00042 1.89848 A45 2.11719 -0.00072 0.00000 0.00314 0.00315 2.12034 A46 2.09134 0.00051 0.00000 -0.00479 -0.00478 2.08656 A47 2.06596 0.00029 0.00000 0.00156 0.00154 2.06750 A48 2.10678 -0.00001 0.00000 -0.00069 -0.00070 2.10607 A49 2.07907 0.00013 0.00000 0.00149 0.00149 2.08057 A50 2.09667 -0.00011 0.00000 -0.00069 -0.00069 2.09598 A51 2.09821 -0.00013 0.00000 -0.00063 -0.00064 2.09758 A52 2.08841 0.00001 0.00000 0.00004 0.00004 2.08845 A53 2.09655 0.00013 0.00000 0.00060 0.00060 2.09715 A54 2.09088 0.00003 0.00000 0.00087 0.00086 2.09174 A55 2.09665 -0.00009 0.00000 -0.00160 -0.00160 2.09505 A56 2.09559 0.00006 0.00000 0.00064 0.00063 2.09623 A57 2.09655 0.00011 0.00000 -0.00029 -0.00029 2.09625 A58 2.09707 0.00001 0.00000 0.00076 0.00076 2.09782 A59 2.08953 -0.00012 0.00000 -0.00050 -0.00050 2.08903 A60 2.10742 -0.00028 0.00000 -0.00118 -0.00121 2.10621 A61 2.08544 0.00009 0.00000 -0.00162 -0.00162 2.08382 A62 2.08980 0.00019 0.00000 0.00256 0.00256 2.09236 A63 2.23039 -0.00008 0.00000 0.00751 0.00747 2.23785 A64 1.98973 0.00117 0.00000 -0.00298 -0.00301 1.98672 A65 2.06111 -0.00108 0.00000 -0.00530 -0.00530 2.05582 A66 2.10446 0.00051 0.00000 0.00292 0.00288 2.10734 A67 2.10076 -0.00011 0.00000 0.00119 0.00111 2.10187 A68 2.07795 -0.00040 0.00000 -0.00399 -0.00407 2.07388 A69 2.10889 -0.00014 0.00000 -0.00040 -0.00039 2.10851 A70 2.07687 0.00024 0.00000 0.00260 0.00260 2.07946 A71 2.09742 -0.00010 0.00000 -0.00220 -0.00221 2.09521 A72 2.08145 -0.00016 0.00000 -0.00147 -0.00149 2.07997 A73 2.10110 0.00009 0.00000 0.00038 0.00037 2.10147 A74 2.10056 0.00007 0.00000 0.00117 0.00117 2.10173 A75 2.09237 0.00055 0.00000 0.00251 0.00250 2.09487 A76 2.10163 -0.00034 0.00000 -0.00192 -0.00192 2.09972 A77 2.08906 -0.00021 0.00000 -0.00051 -0.00051 2.08855 A78 2.11775 0.00032 0.00000 0.00200 0.00200 2.11976 A79 2.07975 -0.00019 0.00000 -0.00387 -0.00387 2.07588 A80 2.08566 -0.00012 0.00000 0.00186 0.00186 2.08752 D1 1.00755 0.00127 0.00000 0.05546 0.05481 1.06236 D2 -1.68389 0.00032 0.00000 0.06861 0.06827 -1.61562 D3 2.78852 0.00103 0.00000 0.02203 0.02162 2.81013 D4 0.09707 0.00008 0.00000 0.03518 0.03508 0.13215 D5 -1.01528 0.00013 0.00000 0.04323 0.04289 -0.97239 D6 2.57645 -0.00082 0.00000 0.05638 0.05636 2.63281 D7 -0.94343 -0.00026 0.00000 -0.04739 -0.04785 -0.99128 D8 2.30786 -0.00013 0.00000 -0.02164 -0.02129 2.28657 D9 -2.91794 -0.00013 0.00000 -0.05313 -0.05375 -2.97169 D10 0.33335 -0.00000 0.00000 -0.02738 -0.02719 0.30616 D11 1.43686 -0.00286 0.00000 -0.06846 -0.06884 1.36802 D12 -1.59504 -0.00273 0.00000 -0.04271 -0.04227 -1.63731 D13 1.65940 0.00000 0.00000 0.03136 0.03126 1.69065 D14 -1.55138 0.00032 0.00000 0.01758 0.01745 -1.53393 D15 -0.32371 -0.00052 0.00000 0.02793 0.02821 -0.29549 D16 2.74870 -0.00020 0.00000 0.01416 0.01440 2.76310 D17 -2.12652 -0.00147 0.00000 0.05065 0.05052 -2.07599 D18 0.94589 -0.00115 0.00000 0.03687 0.03671 0.98260 D19 0.28980 -0.00052 0.00000 -0.00120 -0.00132 0.28849 D20 -2.55113 -0.00125 0.00000 0.01331 0.01357 -2.53757 D21 2.98199 0.00042 0.00000 -0.01428 -0.01468 2.96731 D22 0.14106 -0.00031 0.00000 0.00023 0.00020 0.14126 D23 -1.03182 -0.00027 0.00000 -0.00232 -0.00133 -1.03315 D24 -2.64294 -0.00092 0.00000 0.02810 0.02828 -2.61466 D25 0.73645 -0.00062 0.00000 -0.02802 -0.02775 0.70870 D26 1.80552 0.00056 0.00000 -0.01568 -0.01503 1.79049 D27 0.19440 -0.00009 0.00000 0.01475 0.01458 0.20897 D28 -2.70940 0.00021 0.00000 -0.04137 -0.04146 -2.75086 D29 0.65668 0.00051 0.00000 -0.02753 -0.02995 0.62673 D30 -2.50521 0.00022 0.00000 -0.06359 -0.05871 -2.56392 D31 2.65003 0.00030 0.00000 -0.03682 -0.03993 2.61010 D32 -0.51186 0.00001 0.00000 -0.07288 -0.06869 -0.58055 D33 -1.60891 0.00142 0.00000 -0.03757 -0.04088 -1.64979 D34 1.51238 0.00113 0.00000 -0.07363 -0.06964 1.44274 D35 0.42833 -0.00062 0.00000 0.01559 0.01577 0.44410 D36 -2.85682 0.00004 0.00000 0.01492 0.01509 -2.84173 D37 2.01399 -0.00061 0.00000 -0.02158 -0.02173 1.99226 D38 -1.27116 0.00005 0.00000 -0.02226 -0.02240 -1.29356 D39 -2.47771 -0.00018 0.00000 -0.03845 -0.03848 -2.51618 D40 0.52033 0.00048 0.00000 -0.03912 -0.03915 0.48118 D41 0.20305 -0.00030 0.00000 0.03700 0.03764 0.24069 D42 -3.10211 -0.00034 0.00000 0.00351 0.00395 -3.09816 D43 -2.86994 0.00107 0.00000 0.17199 0.17295 -2.69699 D44 0.10808 0.00103 0.00000 0.13850 0.13926 0.24735 D45 -1.73920 0.00123 0.00000 0.07424 0.07505 -1.66415 D46 1.37983 0.00214 0.00000 0.11527 0.11592 1.49575 D47 1.33731 -0.00009 0.00000 -0.05443 -0.05508 1.28223 D48 -1.82685 0.00082 0.00000 -0.01340 -0.01421 -1.84106 D49 0.29976 0.00015 0.00000 -0.35424 -0.35397 -0.05422 D50 -2.83018 -0.00097 0.00000 -0.42735 -0.42821 3.02479 D51 -2.69279 0.00031 0.00000 -0.32230 -0.32144 -3.01423 D52 0.46046 -0.00081 0.00000 -0.39541 -0.39568 0.06478 D53 -3.12275 0.00049 0.00000 0.03443 0.03317 -3.08958 D54 0.03024 -0.00067 0.00000 -0.03769 -0.03643 -0.00619 D55 -3.11407 -0.00006 0.00000 -0.00448 -0.00448 -3.11855 D56 -1.02597 -0.00002 0.00000 -0.00423 -0.00423 -1.03020 D57 1.08339 -0.00005 0.00000 -0.00407 -0.00407 1.07931 D58 3.10266 -0.00060 0.00000 -0.03023 -0.03038 3.07228 D59 -0.06131 0.00030 0.00000 0.01020 0.01036 -0.05096 D60 -3.11001 0.00003 0.00000 0.00087 0.00087 -3.10914 D61 -1.02377 0.00005 0.00000 0.00056 0.00056 -1.02320 D62 1.08775 0.00003 0.00000 0.00115 0.00115 1.08890 D63 3.01633 0.00062 0.00000 0.01078 0.01078 3.02711 D64 -0.08614 0.00021 0.00000 0.00766 0.00766 -0.07848 D65 0.01627 -0.00005 0.00000 0.01195 0.01196 0.02822 D66 -3.08620 -0.00046 0.00000 0.00883 0.00883 -3.07737 D67 -3.03879 -0.00041 0.00000 -0.01315 -0.01315 -3.05193 D68 0.13780 -0.00039 0.00000 -0.00522 -0.00523 0.13257 D69 -0.03656 0.00015 0.00000 -0.01365 -0.01365 -0.05021 D70 3.14002 0.00016 0.00000 -0.00572 -0.00574 3.13429 D71 0.00761 -0.00005 0.00000 -0.00173 -0.00172 0.00589 D72 -3.13021 -0.00016 0.00000 -0.00404 -0.00403 -3.13424 D73 3.10969 0.00037 0.00000 0.00148 0.00148 3.11117 D74 -0.02814 0.00026 0.00000 -0.00083 -0.00083 -0.02897 D75 -0.01179 0.00007 0.00000 -0.00708 -0.00708 -0.01887 D76 3.14146 0.00001 0.00000 0.00103 0.00103 -3.14070 D77 3.12602 0.00018 0.00000 -0.00477 -0.00476 3.12126 D78 -0.00392 0.00012 0.00000 0.00335 0.00335 -0.00057 D79 -0.00841 0.00002 0.00000 0.00538 0.00538 -0.00303 D80 -3.13936 -0.00004 0.00000 0.00850 0.00850 -3.13087 D81 3.12153 0.00008 0.00000 -0.00275 -0.00275 3.11878 D82 -0.00942 0.00001 0.00000 0.00037 0.00037 -0.00905 D83 0.03297 -0.00014 0.00000 0.00510 0.00509 0.03806 D84 3.13948 -0.00015 0.00000 -0.00293 -0.00294 3.13654 D85 -3.11922 -0.00007 0.00000 0.00200 0.00200 -3.11722 D86 -0.01271 -0.00009 0.00000 -0.00603 -0.00604 -0.01874 D87 3.08360 0.00030 0.00000 -0.01833 -0.01835 3.06525 D88 -0.05154 -0.00002 0.00000 -0.04030 -0.04034 -0.09188 D89 0.01366 -0.00011 0.00000 -0.00417 -0.00418 0.00948 D90 -3.12148 -0.00042 0.00000 -0.02614 -0.02617 3.13554 D91 -3.10758 -0.00011 0.00000 0.02257 0.02250 -3.08508 D92 0.02653 0.00006 0.00000 0.02220 0.02213 0.04866 D93 -0.02795 0.00021 0.00000 0.01077 0.01077 -0.01718 D94 3.10616 0.00038 0.00000 0.01040 0.01041 3.11657 D95 0.00498 -0.00005 0.00000 -0.00506 -0.00505 -0.00007 D96 -3.13960 -0.00009 0.00000 -0.00360 -0.00359 3.14000 D97 3.14021 0.00026 0.00000 0.01665 0.01661 -3.12637 D98 -0.00438 0.00023 0.00000 0.01810 0.01807 0.01369 D99 -0.00994 0.00012 0.00000 0.00781 0.00781 -0.00212 D100 -3.13919 -0.00004 0.00000 0.00080 0.00080 -3.13839 D101 3.13468 0.00015 0.00000 0.00633 0.00633 3.14101 D102 0.00543 -0.00001 0.00000 -0.00068 -0.00069 0.00474 D103 -0.00413 -0.00003 0.00000 -0.00127 -0.00128 -0.00541 D104 -3.12945 -0.00016 0.00000 -0.00694 -0.00696 -3.13641 D105 3.12513 0.00014 0.00000 0.00573 0.00573 3.13086 D106 -0.00019 -0.00000 0.00000 0.00006 0.00005 -0.00014 D107 0.02343 -0.00012 0.00000 -0.00804 -0.00807 0.01536 D108 -3.11066 -0.00029 0.00000 -0.00764 -0.00767 -3.11833 D109 -3.13432 0.00002 0.00000 -0.00242 -0.00243 -3.13675 D110 0.01478 -0.00016 0.00000 -0.00202 -0.00204 0.01274 Item Value Threshold Converged? Maximum Force 0.004311 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.799248 0.001800 NO RMS Displacement 0.155060 0.001200 NO Predicted change in Energy=-2.009403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.118675 -0.175860 -0.121174 2 6 0 0.055970 -0.518195 1.234744 3 6 0 1.062927 -0.528095 2.226135 4 6 0 2.312085 0.050666 2.279784 5 6 0 2.619683 -1.637719 -0.125027 6 6 0 1.516251 -1.631390 -0.720884 7 6 0 0.911302 -2.256338 -1.923155 8 8 0 -0.174193 -2.027276 -2.417916 9 8 0 1.788386 -3.112463 -2.487546 10 6 0 1.327471 -3.726000 -3.703475 11 1 0 2.130110 -4.395899 -4.012641 12 1 0 0.404663 -4.285786 -3.527726 13 1 0 1.143502 -2.968413 -4.470290 14 6 0 3.980850 -1.790636 0.256288 15 8 0 4.891942 -1.100350 -0.180231 16 8 0 4.153098 -2.806296 1.143157 17 6 0 5.517594 -3.070739 1.499917 18 1 0 5.476626 -3.922069 2.180537 19 1 0 6.111169 -3.316075 0.615052 20 1 0 5.967240 -2.206182 1.996875 21 1 0 3.035683 -0.507723 2.874158 22 6 0 2.786711 1.358832 1.856260 23 6 0 1.917999 2.466011 1.773680 24 6 0 2.412158 3.736248 1.498949 25 6 0 3.781195 3.928395 1.293858 26 6 0 4.657759 2.843550 1.387789 27 6 0 4.169591 1.575902 1.688274 28 1 0 4.853691 0.734229 1.755759 29 1 0 5.724248 2.988286 1.239267 30 1 0 4.165016 4.922435 1.080090 31 1 0 1.728804 4.578999 1.445848 32 1 0 0.858677 2.323017 1.960607 33 1 0 0.929070 -1.336514 2.946050 34 1 0 -0.743287 -1.227182 1.449994 35 1 0 -0.719385 -0.576026 -0.683678 36 6 0 0.589908 1.097793 -0.786745 37 6 0 1.846745 1.372124 -1.341215 38 6 0 2.087704 2.579579 -2.002598 39 6 0 1.084701 3.537760 -2.125978 40 6 0 -0.174680 3.278886 -1.581180 41 6 0 -0.417692 2.071654 -0.929720 42 1 0 -1.407449 1.868078 -0.526919 43 1 0 -0.972430 4.011884 -1.671014 44 1 0 1.278402 4.473285 -2.644247 45 1 0 3.072954 2.766041 -2.421755 46 1 0 2.652230 0.657340 -1.251720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399871 0.000000 3 C 2.554514 1.413123 0.000000 4 C 3.259902 2.550640 1.377765 0.000000 5 C 2.896910 3.110456 3.030300 2.954383 0.000000 6 C 2.105098 2.682555 3.179257 3.530817 1.254053 7 C 2.864224 3.704735 4.497379 4.994913 2.556271 8 O 2.964546 3.958817 5.034403 5.706821 3.635222 9 O 4.124474 4.856639 5.424393 5.745179 2.906445 10 C 5.186285 6.024345 6.742169 7.143672 4.340048 11 H 6.082607 6.846437 7.417621 7.707118 4.791741 12 H 5.345828 6.082553 6.903656 7.494681 4.847364 13 H 5.269101 6.303468 7.127674 7.486248 4.778197 14 C 4.203139 4.240421 3.740131 3.204639 1.421816 15 O 4.862330 5.072247 4.558446 3.745955 2.335589 16 O 4.979387 4.693640 3.989010 3.583780 2.307644 17 C 6.336922 6.034495 5.180395 4.541657 3.618269 18 H 6.931060 6.470271 5.567933 5.080039 4.323887 19 H 6.805363 6.699074 5.987752 5.342221 3.943992 20 H 6.543245 6.194616 5.188528 4.305062 4.003967 21 H 4.194173 3.400953 2.076564 1.090263 3.231881 22 C 3.658407 3.371418 2.582389 1.454628 3.596208 23 C 3.715848 3.558524 3.146512 2.499068 4.575812 24 C 4.815543 4.870494 4.531429 3.768718 5.617819 25 C 5.679901 5.801117 5.302681 4.262290 5.860373 26 C 5.656597 5.700983 4.999363 3.754736 5.150159 27 C 4.769979 4.638191 3.790444 2.475189 4.002204 28 H 5.174120 4.985795 4.023010 2.683584 3.762218 29 H 6.579139 6.665194 5.921719 4.621163 5.735812 30 H 6.618801 6.819724 6.375316 5.348529 6.846604 31 H 5.258970 5.368829 5.209093 4.641279 6.473709 32 H 3.335536 3.040345 2.870725 2.716219 4.810243 33 H 3.378124 2.088185 1.090750 2.069035 3.518580 34 H 2.077697 1.089866 2.086511 3.414197 3.736148 35 H 1.085766 2.069991 3.412615 4.285401 3.548050 36 C 1.512361 2.642522 3.456110 3.669600 3.469998 37 C 2.621255 3.662751 4.117182 3.882580 3.337020 38 C 3.874181 4.919810 5.346961 4.978408 4.646922 39 C 4.329367 5.366890 5.955883 5.751264 5.757218 40 C 3.762040 4.732911 5.524529 5.613595 5.839679 41 C 2.448011 3.408310 4.348603 4.673006 4.861340 42 H 2.582898 3.307468 4.407233 5.001549 5.354430 43 H 4.596707 5.479293 6.319957 6.487534 6.871054 44 H 5.415294 6.438617 6.984329 6.698817 6.744619 45 H 4.761851 5.767009 6.041062 5.482396 4.987337 46 H 2.896766 3.782189 4.003325 3.599343 2.556911 6 7 8 9 10 6 C 0.000000 7 C 1.483907 0.000000 8 O 2.427807 1.214726 0.000000 9 O 2.321365 1.349357 2.243702 0.000000 10 C 3.649504 2.345771 2.606400 1.437829 0.000000 11 H 4.342235 3.229422 3.669242 2.022349 1.090219 12 H 4.019927 2.636283 2.582174 2.091256 1.093537 13 H 3.998077 2.654969 2.614249 2.089951 1.093521 14 C 2.656026 3.793280 4.946893 3.752699 5.144489 15 O 3.459711 4.496619 5.615350 4.359399 5.657979 16 O 3.436280 4.495995 5.658054 4.343686 5.685056 17 C 4.797335 5.796429 6.988181 5.459725 6.712807 18 H 5.417567 6.360592 7.527800 6.004130 7.202467 19 H 5.073082 5.882530 7.096878 5.324850 6.457668 20 H 5.246704 6.397785 7.565685 6.196305 7.505417 21 H 4.061481 5.530358 6.373256 6.090016 7.519345 22 C 4.146946 5.556131 6.204939 6.313302 7.674343 23 C 4.813829 6.081169 6.491254 7.020985 8.287880 24 C 5.877231 7.062185 7.432984 7.948967 9.161162 25 C 6.332484 7.538991 8.055580 8.236746 9.464874 26 C 5.860090 7.141929 7.845769 7.663264 8.953813 27 C 4.809467 6.192329 6.979409 6.714788 8.078290 28 H 4.782094 6.166063 7.094018 6.496058 7.882328 29 H 6.549109 7.789188 8.562853 8.160838 9.425708 30 H 7.294661 8.434508 8.908607 9.106920 10.282489 31 H 6.580945 7.664224 7.886250 8.639082 9.780061 32 H 4.822875 6.004737 6.258061 7.084834 8.300132 33 H 3.725337 4.955356 5.519645 5.780691 7.077043 34 H 3.159368 3.895506 3.990583 5.046571 6.090187 35 H 2.472498 2.649320 2.326144 3.997046 4.819868 36 C 2.882861 3.555969 3.607024 4.696311 5.685094 37 C 3.084660 3.792024 4.098706 4.629147 5.642763 38 C 4.438650 4.977583 5.148959 5.720499 6.575048 39 C 5.374070 5.800239 5.713113 6.697116 7.437044 40 C 5.264044 5.651107 5.371730 6.747182 7.471882 41 C 4.182855 4.635154 4.367522 5.845398 6.659737 42 H 4.564199 4.933243 4.502285 6.234036 6.990279 43 H 6.240418 6.550010 6.137304 7.684085 8.324379 44 H 6.404916 6.778094 6.664724 7.604486 8.267565 45 H 4.965248 5.490504 5.789635 6.017579 6.843691 46 H 2.609697 3.459938 4.068887 4.060161 5.194204 11 12 13 14 15 11 H 0.000000 12 H 1.795671 0.000000 13 H 1.794591 1.780388 0.000000 14 C 5.332578 5.773530 5.637219 0.000000 15 O 5.759837 6.441149 5.995420 1.223574 0.000000 16 O 5.762080 6.169020 6.371400 1.359327 2.281994 17 C 6.604497 7.272936 7.401791 2.355177 2.663977 18 H 7.055433 7.644696 7.994931 3.237760 3.725209 19 H 6.199225 7.118087 7.117533 2.644605 2.651118 20 H 7.458733 8.110994 8.103928 2.673587 2.668131 21 H 7.960275 7.885439 7.973472 3.064711 3.623010 22 C 8.245729 8.156174 7.839031 3.728945 3.824509 23 C 8.978436 8.716758 8.313842 4.967583 5.037960 24 C 9.827970 9.677320 9.066078 5.878048 5.688731 25 C 10.008940 10.105514 9.367432 5.815817 5.356769 26 C 9.378874 9.647722 8.969169 4.818110 4.250633 27 C 8.504253 8.702915 8.230183 3.663303 3.342967 28 H 8.185997 8.538713 8.138718 3.063529 2.667433 29 H 9.748156 10.194819 9.437400 5.181098 4.407341 30 H 10.812405 10.961914 10.109488 6.765937 6.196029 31 H 10.512133 10.250571 9.607637 6.859958 6.701089 32 H 9.079651 8.602570 8.332873 5.438273 5.707001 33 H 7.695824 7.133231 7.596787 4.093215 5.053095 34 H 6.938124 5.954036 6.453032 4.905088 5.867668 35 H 5.813179 4.807746 4.851010 4.944798 5.658213 36 C 6.554333 6.044023 5.514435 4.574870 4.869003 37 C 6.362932 6.234771 5.396843 4.136360 4.090750 38 C 7.259433 7.231313 6.145017 5.271181 4.972590 39 C 8.221637 7.977168 6.915890 6.515725 6.308175 40 C 8.374150 7.832557 7.008088 6.807700 6.841858 41 C 7.604271 6.916860 6.354151 5.972526 6.230213 42 H 7.993872 7.082276 6.741600 6.559982 6.972380 43 H 9.262818 8.613658 7.812660 7.868845 7.921379 44 H 9.014451 8.846766 7.663647 7.413032 7.084804 45 H 7.396841 7.620447 6.387741 5.362789 4.825156 46 H 5.781913 5.887806 5.077552 3.167319 3.042018 16 17 18 19 20 16 O 0.000000 17 C 1.434941 0.000000 18 H 2.018126 1.090727 0.000000 19 H 2.091127 1.093393 1.794608 0.000000 20 H 2.092864 1.093896 1.794075 1.778205 0.000000 21 H 3.086814 3.823280 4.254065 4.738040 3.499774 22 C 4.441151 5.215918 5.935378 5.869189 4.779630 23 C 5.761115 6.609662 7.323724 7.235857 6.186724 24 C 6.779553 7.481899 8.276796 8.012442 6.942551 25 C 6.746634 7.214251 8.080252 7.640151 6.550271 26 C 5.677612 5.977517 6.860947 6.375775 5.252192 27 C 4.416003 4.841887 5.672597 5.371496 4.198921 28 H 3.660795 3.870917 4.716947 4.391745 3.153433 29 H 6.004575 6.068149 6.978561 6.346993 5.255046 30 H 7.728997 8.117670 9.008694 8.478020 7.409837 31 H 7.778908 8.536765 9.319555 9.067941 8.019143 32 H 6.150714 7.142153 7.770130 7.822950 6.827325 33 H 3.975556 5.114038 5.286906 6.017173 5.200040 34 H 5.153867 6.526854 6.817876 7.214165 6.803580 35 H 5.661495 7.063398 7.601993 7.473356 7.386050 36 C 5.626967 6.847450 7.608140 7.206358 6.897861 37 C 5.380572 6.425433 7.321697 6.632609 6.397311 38 C 6.570333 7.480498 8.441259 7.602572 7.345073 39 C 7.768484 8.744707 9.668719 8.930492 8.592437 40 C 7.948655 9.067132 9.896541 9.371705 8.978398 41 C 6.998809 8.220399 8.963336 8.604648 8.223879 42 H 7.453764 8.743923 9.393966 9.203758 8.795178 43 H 8.982103 10.116263 10.925768 10.445213 10.013830 44 H 8.694861 9.594641 10.553938 9.728967 9.388317 45 H 6.702705 7.444715 8.466969 7.446146 7.254253 46 H 4.470438 5.447971 6.381896 5.589019 5.453661 21 22 23 24 25 21 H 0.000000 22 C 2.140592 0.000000 23 C 3.362048 1.409726 0.000000 24 C 4.504584 2.433119 1.390385 0.000000 25 C 4.767838 2.812107 2.416670 1.397586 0.000000 26 C 4.008922 2.434064 2.792442 2.419089 1.397882 27 C 2.652087 1.409857 2.422655 2.791328 2.416741 28 H 2.469497 2.161628 3.408472 3.878035 3.400926 29 H 4.703544 3.415395 3.878904 3.405411 2.159222 30 H 5.829296 3.898901 3.400613 2.157544 1.086799 31 H 5.442678 3.414247 2.146622 1.086288 2.158402 32 H 3.686057 2.158207 1.085150 2.150268 3.400426 33 H 2.264924 3.450125 4.100199 5.479650 6.211571 34 H 4.102009 4.394703 4.563649 5.881740 6.861143 35 H 5.173335 4.742117 4.716820 5.759004 6.667509 36 C 4.686332 3.446674 3.192432 3.937821 4.746107 37 C 4.766211 3.332800 3.302157 3.738356 4.149726 38 C 5.849175 4.107264 3.781795 3.701889 3.943835 39 C 6.721133 4.847967 4.129209 3.865441 4.372523 40 C 6.670448 4.926707 4.036726 4.048222 4.933219 41 C 5.748780 4.305577 3.594349 4.083791 5.101219 42 H 6.078912 4.850757 4.087650 4.709946 5.872151 43 H 7.559789 5.797542 4.755021 4.645436 5.603070 44 H 7.638801 5.677092 4.894519 4.358291 4.697825 45 H 6.226204 4.512603 4.361837 4.092661 3.957077 46 H 4.304333 3.188999 3.600477 4.135637 4.295850 26 27 28 29 30 26 C 0.000000 27 C 1.391233 0.000000 28 H 2.150123 1.086721 0.000000 29 H 1.086465 2.147881 2.470912 0.000000 30 H 2.158527 3.401351 4.297892 2.489473 0.000000 31 H 3.404986 3.877474 4.964195 4.305418 2.487340 32 H 3.877124 3.405070 4.304225 4.963536 4.296994 33 H 5.814141 4.534881 4.594281 6.679127 7.288868 34 H 6.763581 5.661311 5.938585 7.722926 7.876933 35 H 6.700608 5.844574 6.223086 7.610680 7.563156 36 C 4.931904 4.378178 4.977585 5.834393 5.558270 37 C 4.185016 3.822949 4.363472 4.930101 4.882808 38 C 4.262580 4.354786 5.018093 4.888883 4.393992 39 C 5.059173 5.283366 6.093682 5.757794 4.656667 40 C 5.688300 5.697559 6.549425 6.544977 5.349446 41 C 5.632661 5.304981 6.065310 6.577852 5.759123 42 H 6.434624 6.007980 6.760037 7.432050 6.554688 43 H 6.513088 6.607512 7.511957 7.373126 5.898393 44 H 5.507577 5.960247 6.791413 6.087073 4.733389 45 H 4.126771 4.417169 4.975029 4.525686 4.255062 46 H 3.970978 3.433614 3.727905 4.590819 5.090864 31 32 33 34 35 31 H 0.000000 32 H 2.472155 0.000000 33 H 6.154955 3.790543 0.000000 34 H 6.310546 3.928222 2.246534 0.000000 35 H 6.091206 4.229299 4.058407 2.230949 0.000000 36 C 4.289563 3.020157 4.469299 3.490833 2.127566 37 C 4.250374 3.575262 5.153589 4.610369 3.288262 38 C 4.002283 4.157322 6.416178 5.867396 4.424607 39 C 3.775844 4.269293 7.036209 6.231677 4.717859 40 C 3.804792 3.811268 6.558658 5.460401 3.995317 41 C 4.066638 3.169588 5.333945 4.080609 2.676147 42 H 4.590967 3.395597 5.271645 3.732282 2.543943 43 H 4.163306 4.403851 7.316990 6.102542 4.699764 44 H 4.116178 5.099461 8.070143 7.303791 5.773259 45 H 4.477937 4.929948 7.088056 6.745367 5.345294 46 H 4.848608 4.038608 4.956410 4.730774 3.634783 36 37 38 39 40 36 C 0.000000 37 C 1.400834 0.000000 38 C 2.432568 1.397655 0.000000 39 C 2.826978 2.426220 1.392604 0.000000 40 C 2.443949 2.789173 2.405204 1.396375 0.000000 41 C 1.408582 2.405482 2.772375 2.416130 1.393149 42 H 2.156451 3.390992 3.860046 3.399359 2.149783 43 H 3.422683 3.876191 3.394977 2.159532 1.087089 44 H 3.913858 3.411467 2.157036 1.086890 2.160589 45 H 3.409081 2.148061 1.086821 2.153180 3.393627 46 H 2.159484 1.080616 2.139512 3.393861 3.869427 41 42 43 44 45 41 C 0.000000 42 H 1.087801 0.000000 43 H 2.149825 2.468624 0.000000 44 H 3.403552 4.299299 2.495259 0.000000 45 H 3.859139 4.946793 4.298939 2.486886 0.000000 46 H 3.395348 4.297931 4.956504 4.288120 2.447982 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.282560 1.459772 1.415286 2 6 0 -0.196202 0.581812 2.502193 3 6 0 0.103940 -0.798397 2.545256 4 6 0 0.681056 -1.647300 1.626268 5 6 0 -1.657054 -0.713146 0.080637 6 6 0 -1.840885 0.489447 0.384981 7 6 0 -2.806859 1.569893 0.066371 8 8 0 -2.747620 2.741572 0.381361 9 8 0 -3.787478 1.091243 -0.727382 10 6 0 -4.745643 2.074833 -1.153790 11 1 0 -5.471734 1.529790 -1.757360 12 1 0 -5.232342 2.538897 -0.291472 13 1 0 -4.258970 2.852548 -1.748851 14 6 0 -1.676210 -2.003957 -0.515180 15 8 0 -1.144712 -2.267967 -1.585200 16 8 0 -2.372221 -2.902013 0.231034 17 6 0 -2.505056 -4.202976 -0.359648 18 1 0 -3.108978 -4.777457 0.343867 19 1 0 -3.003665 -4.140927 -1.330755 20 1 0 -1.526825 -4.673295 -0.495564 21 1 0 0.335717 -2.679079 1.695885 22 6 0 1.801700 -1.464647 0.717018 23 6 0 2.824493 -0.532767 0.986869 24 6 0 3.954470 -0.466306 0.179461 25 6 0 4.085467 -1.322162 -0.917623 26 6 0 3.087464 -2.262438 -1.189553 27 6 0 1.967842 -2.349066 -0.368292 28 1 0 1.191933 -3.078192 -0.585785 29 1 0 3.188224 -2.937264 -2.035050 30 1 0 4.970097 -1.268762 -1.546679 31 1 0 4.735791 0.253426 0.406499 32 1 0 2.737142 0.112868 1.854669 33 1 0 -0.447853 -1.319191 3.328860 34 1 0 -0.812041 0.897574 3.344122 35 1 0 -0.841389 2.358421 1.658240 36 6 0 0.731478 1.790243 0.343021 37 6 0 0.833507 1.255449 -0.947684 38 6 0 1.784014 1.741941 -1.849517 39 6 0 2.651440 2.769153 -1.486539 40 6 0 2.561169 3.315147 -0.204508 41 6 0 1.607839 2.836488 0.691544 42 1 0 1.529052 3.281534 1.681008 43 1 0 3.225895 4.120893 0.096615 44 1 0 3.386160 3.144511 -2.194086 45 1 0 1.841484 1.307021 -2.843861 46 1 0 0.186085 0.447904 -1.258242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2519298 0.1928528 0.1378796 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2299.3516424525 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.11D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999656 0.001746 -0.002574 -0.026045 Ang= 3.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.11952347 A.U. after 16 cycles NFock= 16 Conv=0.66D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.002718199 0.002453734 -0.004052287 2 6 -0.000295320 -0.004468495 0.000426276 3 6 0.000810733 -0.002195641 0.000188995 4 6 0.002205738 -0.002038539 -0.001732259 5 6 -0.008687374 -0.003192105 -0.002973084 6 6 0.005955870 0.000665555 0.000065123 7 6 0.000355399 0.005024661 -0.005156795 8 8 -0.002519824 0.001790172 0.006800711 9 8 0.002574287 -0.003014956 0.001743528 10 6 -0.000182333 -0.000611694 0.000034667 11 1 0.000392063 0.000067583 0.000409879 12 1 0.000216367 0.000154126 -0.000157474 13 1 -0.000102783 0.000028569 0.000310054 14 6 0.000872077 0.000384145 -0.001844088 15 8 0.000249880 -0.000061540 0.002103153 16 8 0.000128643 0.000602254 0.000146206 17 6 0.000054300 -0.000081434 0.000210289 18 1 0.000168836 0.000050827 -0.000000913 19 1 -0.000068969 0.000023949 -0.000121271 20 1 0.000041585 0.000041803 0.000110551 21 1 -0.000147887 0.001257042 0.001778400 22 6 0.000103073 0.002647322 0.001971671 23 6 -0.000286199 -0.000456594 0.000206692 24 6 0.000197278 0.000179090 -0.000339770 25 6 0.000085413 -0.000063658 0.000431729 26 6 -0.000164284 0.000315171 0.000106687 27 6 0.000159964 -0.000358058 -0.001594108 28 1 -0.000336012 0.000721357 0.000061027 29 1 0.000028646 0.000083874 -0.000073177 30 1 0.000064228 -0.000055818 -0.000107217 31 1 0.000043692 -0.000035120 -0.000059802 32 1 0.000188249 -0.000125929 -0.000477739 33 1 -0.001127898 0.000526334 0.000583603 34 1 -0.000531636 0.000745165 0.000701180 35 1 -0.002399722 -0.000480200 -0.000252984 36 6 -0.000495038 0.000912395 -0.000553450 37 6 -0.000466301 0.000163184 0.001356412 38 6 0.000134293 -0.000721635 0.000257402 39 6 -0.000441362 0.000085687 0.000067334 40 6 -0.000092036 0.000248634 0.000335022 41 6 -0.000189991 -0.000206738 -0.001027323 42 1 0.000100877 0.000455380 -0.000085644 43 1 -0.000094643 -0.000019035 0.000015145 44 1 -0.000120004 0.000006392 0.000000457 45 1 0.000024537 -0.000253754 0.000255669 46 1 0.000875388 -0.001193465 -0.000068479 ------------------------------------------------------------------- Cartesian Forces: Max 0.008687374 RMS 0.001642781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008240047 RMS 0.001292899 Search for a saddle point. Step number 30 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02812 -0.00057 0.00768 0.00782 0.01150 Eigenvalues --- 0.01181 0.01206 0.01398 0.01556 0.01738 Eigenvalues --- 0.01778 0.01889 0.01944 0.02069 0.02104 Eigenvalues --- 0.02117 0.02124 0.02134 0.02139 0.02150 Eigenvalues --- 0.02151 0.02152 0.02154 0.02159 0.02161 Eigenvalues --- 0.02171 0.02179 0.02290 0.02301 0.02386 Eigenvalues --- 0.02483 0.02885 0.03947 0.04630 0.04937 Eigenvalues --- 0.05411 0.05821 0.06389 0.06912 0.07469 Eigenvalues --- 0.07821 0.08750 0.09452 0.10163 0.10172 Eigenvalues --- 0.10637 0.10643 0.14343 0.15436 0.15835 Eigenvalues --- 0.15992 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16002 Eigenvalues --- 0.16006 0.16008 0.16022 0.16026 0.16059 Eigenvalues --- 0.16104 0.18545 0.20204 0.22000 0.22007 Eigenvalues --- 0.22023 0.22025 0.22202 0.23482 0.23500 Eigenvalues --- 0.24050 0.24571 0.24909 0.25005 0.25010 Eigenvalues --- 0.25059 0.25099 0.26389 0.29897 0.31372 Eigenvalues --- 0.31468 0.32470 0.33318 0.34423 0.34442 Eigenvalues --- 0.34444 0.34452 0.34455 0.34488 0.34755 Eigenvalues --- 0.34760 0.34777 0.34778 0.34880 0.34966 Eigenvalues --- 0.35149 0.35154 0.35175 0.35181 0.35182 Eigenvalues --- 0.35188 0.35234 0.35268 0.35528 0.36666 Eigenvalues --- 0.37685 0.39798 0.40045 0.41577 0.41744 Eigenvalues --- 0.42016 0.42069 0.45000 0.45344 0.45690 Eigenvalues --- 0.45933 0.46391 0.46408 0.46461 0.46738 Eigenvalues --- 0.47798 0.54169 0.55218 0.60137 0.65384 Eigenvalues --- 0.96770 0.97838 Eigenvectors required to have negative eigenvalues: R2 R9 D14 D13 D5 1 -0.55570 -0.53662 0.23129 0.19409 -0.17275 D25 D6 D40 D16 D39 1 0.15175 -0.14499 0.13009 0.12757 0.12385 RFO step: Lambda0=7.680122135D-06 Lambda=-3.08705515D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12413155 RMS(Int)= 0.03257076 Iteration 2 RMS(Cart)= 0.06219722 RMS(Int)= 0.00795049 Iteration 3 RMS(Cart)= 0.01277420 RMS(Int)= 0.00087464 Iteration 4 RMS(Cart)= 0.00035923 RMS(Int)= 0.00083809 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00083809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64537 0.00211 0.00000 0.00562 0.00488 2.65026 R2 3.97806 -0.00166 0.00000 -0.04469 -0.04392 3.93414 R3 2.05180 0.00216 0.00000 0.00717 0.00717 2.05897 R4 2.85795 -0.00092 0.00000 -0.00247 -0.00247 2.85547 R5 2.67041 0.00062 0.00000 0.01126 0.01100 2.68142 R6 2.05955 0.00004 0.00000 0.00011 0.00011 2.05966 R7 2.60360 0.00173 0.00000 0.01269 0.01329 2.61689 R8 2.06122 0.00013 0.00000 0.00074 0.00074 2.06196 R9 5.58297 0.00054 0.00000 0.22429 0.22388 5.80685 R10 2.06030 0.00023 0.00000 0.00175 0.00175 2.06204 R11 2.74885 0.00256 0.00000 0.01196 0.01196 2.76081 R12 2.36982 -0.00613 0.00000 -0.01228 -0.01211 2.35771 R13 2.68684 0.00144 0.00000 0.00052 0.00052 2.68736 R14 2.80418 -0.00498 0.00000 -0.01647 -0.01647 2.78771 R15 2.29550 -0.00018 0.00000 0.00222 0.00222 2.29772 R16 2.54991 0.00304 0.00000 0.00722 0.00722 2.55713 R17 2.71710 -0.00045 0.00000 -0.00215 -0.00215 2.71496 R18 2.06022 0.00013 0.00000 0.00054 0.00054 2.06075 R19 2.06649 -0.00029 0.00000 -0.00120 -0.00120 2.06528 R20 2.06645 -0.00018 0.00000 -0.00069 -0.00069 2.06577 R21 2.31222 -0.00060 0.00000 0.00025 0.00025 2.31247 R22 2.56876 -0.00021 0.00000 0.00042 0.00042 2.56917 R23 2.71164 0.00023 0.00000 0.00020 0.00020 2.71185 R24 2.06118 -0.00005 0.00000 -0.00009 -0.00009 2.06109 R25 2.06621 0.00006 0.00000 0.00037 0.00037 2.06659 R26 2.06716 0.00010 0.00000 0.00041 0.00041 2.06757 R27 2.66400 -0.00018 0.00000 -0.00073 -0.00073 2.66326 R28 2.66424 0.00028 0.00000 0.00038 0.00038 2.66463 R29 2.62745 0.00030 0.00000 0.00044 0.00044 2.62788 R30 2.05064 -0.00025 0.00000 -0.00112 -0.00112 2.04952 R31 2.64105 -0.00021 0.00000 -0.00018 -0.00019 2.64087 R32 2.05279 -0.00005 0.00000 -0.00020 -0.00020 2.05259 R33 2.64161 -0.00042 0.00000 -0.00187 -0.00187 2.63974 R34 2.05375 -0.00001 0.00000 -0.00003 -0.00003 2.05372 R35 2.62905 0.00018 0.00000 0.00088 0.00088 2.62993 R36 2.05312 0.00005 0.00000 0.00013 0.00013 2.05326 R37 2.05360 -0.00077 0.00000 -0.00203 -0.00203 2.05157 R38 2.64719 -0.00112 0.00000 -0.00383 -0.00383 2.64336 R39 2.66183 0.00028 0.00000 0.00000 0.00001 2.66184 R40 2.64118 -0.00080 0.00000 -0.00106 -0.00106 2.64012 R41 2.04207 0.00144 0.00000 0.00388 0.00388 2.04595 R42 2.63164 0.00079 0.00000 0.00209 0.00209 2.63373 R43 2.05379 -0.00012 0.00000 -0.00053 -0.00053 2.05326 R44 2.63877 0.00001 0.00000 0.00072 0.00072 2.63949 R45 2.05392 -0.00002 0.00000 -0.00013 -0.00013 2.05379 R46 2.63267 -0.00031 0.00000 -0.00123 -0.00123 2.63144 R47 2.05430 0.00006 0.00000 0.00026 0.00026 2.05456 R48 2.05565 -0.00021 0.00000 0.00117 0.00117 2.05682 A1 1.70782 -0.00066 0.00000 0.00137 0.00195 1.70976 A2 1.95746 -0.00108 0.00000 0.00209 0.00240 1.95986 A3 2.27336 0.00087 0.00000 0.00629 0.00562 2.27897 A4 1.68104 0.00089 0.00000 -0.02087 -0.02117 1.65987 A5 1.82354 -0.00075 0.00000 -0.00755 -0.00758 1.81596 A6 1.89958 0.00059 0.00000 0.00545 0.00535 1.90493 A7 2.27750 -0.00074 0.00000 -0.00630 -0.00691 2.27059 A8 1.96409 0.00086 0.00000 0.01035 0.01041 1.97451 A9 1.96000 0.00009 0.00000 0.00279 0.00315 1.96315 A10 2.30559 -0.00046 0.00000 0.00880 0.00996 2.31555 A11 1.96144 -0.00040 0.00000 -0.00740 -0.00835 1.95310 A12 1.97894 0.00102 0.00000 0.00655 0.00589 1.98482 A13 1.39249 -0.00059 0.00000 -0.04859 -0.04844 1.34405 A14 1.99087 0.00002 0.00000 0.00412 0.00376 1.99463 A15 2.29464 -0.00055 0.00000 0.00385 0.00431 2.29894 A16 1.65285 0.00130 0.00000 0.04079 0.04119 1.69404 A17 1.81623 0.00025 0.00000 0.00090 0.00040 1.81663 A18 1.98533 0.00038 0.00000 -0.00542 -0.00564 1.97969 A19 1.86739 0.00009 0.00000 -0.02897 -0.02768 1.83971 A20 1.51360 -0.00213 0.00000 -0.05569 -0.05402 1.45958 A21 2.89740 0.00206 0.00000 0.08159 0.07935 2.97674 A22 2.04013 0.00155 0.00000 0.01198 0.00979 2.04992 A23 1.82488 -0.00601 0.00000 -0.02386 -0.02676 1.79812 A24 2.40617 0.00454 0.00000 0.03114 0.02846 2.43463 A25 2.23304 -0.00682 0.00000 -0.03266 -0.03402 2.19902 A26 1.91888 -0.00118 0.00000 -0.00596 -0.00736 1.91153 A27 2.12955 0.00824 0.00000 0.04396 0.04252 2.17207 A28 1.99993 0.00205 0.00000 0.01198 0.01198 2.01191 A29 1.84005 -0.00081 0.00000 -0.00767 -0.00768 1.83237 A30 1.93161 0.00033 0.00000 0.00306 0.00306 1.93467 A31 1.92978 -0.00021 0.00000 -0.00100 -0.00101 1.92877 A32 1.93083 0.00025 0.00000 0.00223 0.00223 1.93306 A33 1.92911 0.00042 0.00000 0.00283 0.00282 1.93193 A34 1.90220 0.00000 0.00000 0.00044 0.00044 1.90264 A35 2.16096 0.00163 0.00000 0.00419 0.00416 2.16512 A36 1.95697 -0.00007 0.00000 0.00296 0.00294 1.95990 A37 2.16510 -0.00154 0.00000 -0.00693 -0.00695 2.15814 A38 2.00468 -0.00034 0.00000 -0.00234 -0.00234 2.00234 A39 1.83720 0.00029 0.00000 0.00256 0.00256 1.83977 A40 1.93517 -0.00024 0.00000 -0.00126 -0.00126 1.93392 A41 1.93710 0.00003 0.00000 0.00040 0.00040 1.93750 A42 1.92864 -0.00001 0.00000 -0.00029 -0.00029 1.92835 A43 1.92712 -0.00011 0.00000 -0.00119 -0.00120 1.92592 A44 1.89848 0.00005 0.00000 -0.00019 -0.00019 1.89828 A45 2.12034 -0.00106 0.00000 0.00101 0.00100 2.12134 A46 2.08656 0.00154 0.00000 0.00232 0.00231 2.08887 A47 2.06750 -0.00041 0.00000 -0.00275 -0.00275 2.06476 A48 2.10607 0.00019 0.00000 0.00126 0.00126 2.10733 A49 2.08057 -0.00018 0.00000 -0.00090 -0.00090 2.07967 A50 2.09598 -0.00001 0.00000 -0.00042 -0.00042 2.09557 A51 2.09758 0.00006 0.00000 0.00050 0.00049 2.09807 A52 2.08845 -0.00001 0.00000 0.00016 0.00016 2.08861 A53 2.09715 -0.00006 0.00000 -0.00065 -0.00065 2.09651 A54 2.09174 -0.00008 0.00000 -0.00060 -0.00060 2.09114 A55 2.09505 0.00013 0.00000 0.00079 0.00079 2.09584 A56 2.09623 -0.00005 0.00000 -0.00012 -0.00012 2.09610 A57 2.09625 0.00009 0.00000 -0.00045 -0.00045 2.09580 A58 2.09782 -0.00013 0.00000 -0.00060 -0.00060 2.09722 A59 2.08903 0.00005 0.00000 0.00103 0.00103 2.09006 A60 2.10621 0.00016 0.00000 0.00215 0.00214 2.10835 A61 2.08382 0.00010 0.00000 -0.00035 -0.00037 2.08345 A62 2.09236 -0.00025 0.00000 -0.00140 -0.00142 2.09094 A63 2.23785 -0.00357 0.00000 -0.01235 -0.01236 2.22549 A64 1.98672 0.00266 0.00000 0.00589 0.00587 1.99259 A65 2.05582 0.00091 0.00000 0.00585 0.00583 2.06165 A66 2.10734 -0.00039 0.00000 -0.00361 -0.00363 2.10371 A67 2.10187 0.00002 0.00000 0.00171 0.00170 2.10356 A68 2.07388 0.00037 0.00000 0.00203 0.00202 2.07590 A69 2.10851 0.00002 0.00000 0.00007 0.00006 2.10857 A70 2.07946 -0.00034 0.00000 -0.00265 -0.00264 2.07682 A71 2.09521 0.00031 0.00000 0.00256 0.00257 2.09778 A72 2.07997 0.00017 0.00000 0.00176 0.00175 2.08172 A73 2.10147 0.00003 0.00000 0.00035 0.00035 2.10183 A74 2.10173 -0.00020 0.00000 -0.00210 -0.00210 2.09963 A75 2.09487 -0.00034 0.00000 -0.00190 -0.00191 2.09296 A76 2.09972 0.00025 0.00000 0.00147 0.00146 2.10117 A77 2.08855 0.00009 0.00000 0.00034 0.00033 2.08888 A78 2.11976 -0.00038 0.00000 -0.00215 -0.00215 2.11761 A79 2.07588 0.00060 0.00000 0.00215 0.00215 2.07803 A80 2.08752 -0.00022 0.00000 0.00001 0.00001 2.08753 D1 1.06236 -0.00027 0.00000 0.04635 0.04662 1.10898 D2 -1.61562 -0.00093 0.00000 0.02638 0.02668 -1.58893 D3 2.81013 0.00019 0.00000 0.02442 0.02468 2.83482 D4 0.13215 -0.00047 0.00000 0.00446 0.00475 0.13690 D5 -0.97239 0.00097 0.00000 0.05214 0.05226 -0.92013 D6 2.63281 0.00031 0.00000 0.03217 0.03233 2.66514 D7 -0.99128 -0.00096 0.00000 -0.03625 -0.03698 -1.02827 D8 2.28657 -0.00183 0.00000 -0.14736 -0.14521 2.14136 D9 -2.97169 0.00009 0.00000 -0.03450 -0.03565 -3.00734 D10 0.30616 -0.00078 0.00000 -0.14561 -0.14388 0.16228 D11 1.36802 -0.00065 0.00000 -0.03190 -0.03312 1.33490 D12 -1.63731 -0.00152 0.00000 -0.14301 -0.14135 -1.77866 D13 1.69065 -0.00108 0.00000 0.05998 0.06007 1.75072 D14 -1.53393 -0.00085 0.00000 0.05119 0.05131 -1.48263 D15 -0.29549 0.00010 0.00000 0.06170 0.06145 -0.23405 D16 2.76310 0.00033 0.00000 0.05291 0.05269 2.81579 D17 -2.07599 -0.00078 0.00000 0.08606 0.08618 -1.98982 D18 0.98260 -0.00055 0.00000 0.07727 0.07742 1.06002 D19 0.28849 0.00003 0.00000 0.02530 0.02566 0.31415 D20 -2.53757 -0.00082 0.00000 -0.00809 -0.00747 -2.54504 D21 2.96731 0.00086 0.00000 0.04679 0.04702 3.01433 D22 0.14126 0.00000 0.00000 0.01341 0.01388 0.15514 D23 -1.03315 0.00026 0.00000 -0.01973 -0.01876 -1.05191 D24 -2.61466 -0.00092 0.00000 -0.04264 -0.04237 -2.65703 D25 0.70870 0.00009 0.00000 -0.06073 -0.06053 0.64816 D26 1.79049 0.00092 0.00000 0.01199 0.01290 1.80338 D27 0.20897 -0.00026 0.00000 -0.01092 -0.01071 0.19826 D28 -2.75086 0.00075 0.00000 -0.02900 -0.02888 -2.77973 D29 0.62673 0.00070 0.00000 0.00933 0.00741 0.63414 D30 -2.56392 0.00100 0.00000 0.00203 0.00753 -2.55639 D31 2.61010 0.00050 0.00000 0.00643 0.00276 2.61287 D32 -0.58055 0.00081 0.00000 -0.00087 0.00288 -0.57767 D33 -1.64979 0.00138 0.00000 0.01390 0.01047 -1.63932 D34 1.44274 0.00168 0.00000 0.00661 0.01059 1.45333 D35 0.44410 -0.00032 0.00000 0.03938 0.03942 0.48351 D36 -2.84173 0.00018 0.00000 0.04386 0.04390 -2.79782 D37 1.99226 -0.00104 0.00000 -0.02476 -0.02487 1.96739 D38 -1.29356 -0.00054 0.00000 -0.02029 -0.02039 -1.31395 D39 -2.51618 0.00071 0.00000 0.02056 0.02062 -2.49557 D40 0.48118 0.00122 0.00000 0.02504 0.02510 0.50628 D41 0.24069 0.00038 0.00000 0.01403 0.01515 0.25584 D42 -3.09816 0.00033 0.00000 0.16786 0.17035 -2.92781 D43 -2.69699 0.00078 0.00000 0.11182 0.11202 -2.58497 D44 0.24735 0.00073 0.00000 0.26565 0.26722 0.51456 D45 -1.66415 0.00133 0.00000 0.03290 0.03312 -1.63103 D46 1.49575 -0.00015 0.00000 0.02005 0.02023 1.51598 D47 1.28223 0.00093 0.00000 -0.06299 -0.06317 1.21905 D48 -1.84106 -0.00055 0.00000 -0.07584 -0.07606 -1.91712 D49 -0.05422 -0.00222 0.00000 -0.39339 -0.39271 -0.44692 D50 3.02479 0.00256 0.00000 -0.29411 -0.29511 2.72969 D51 -3.01423 -0.00261 0.00000 -0.53697 -0.53598 2.73298 D52 0.06478 0.00217 0.00000 -0.43769 -0.43838 -0.37360 D53 -3.08958 -0.00234 0.00000 -0.08462 -0.08628 3.10732 D54 -0.00619 0.00149 0.00000 0.00461 0.00627 0.00009 D55 -3.11855 -0.00013 0.00000 -0.01592 -0.01591 -3.13445 D56 -1.03020 -0.00013 0.00000 -0.01616 -0.01617 -1.04637 D57 1.07931 -0.00004 0.00000 -0.01425 -0.01425 1.06506 D58 3.07228 0.00089 0.00000 -0.00179 -0.00183 3.07045 D59 -0.05096 -0.00064 0.00000 -0.01482 -0.01479 -0.06574 D60 -3.10914 0.00005 0.00000 0.01048 0.01048 -3.09866 D61 -1.02320 0.00009 0.00000 0.01100 0.01100 -1.01221 D62 1.08890 0.00000 0.00000 0.01017 0.01017 1.09907 D63 3.02711 0.00038 0.00000 0.00169 0.00169 3.02880 D64 -0.07848 0.00013 0.00000 0.00349 0.00349 -0.07499 D65 0.02822 -0.00027 0.00000 -0.00314 -0.00314 0.02509 D66 -3.07737 -0.00052 0.00000 -0.00134 -0.00134 -3.07871 D67 -3.05193 -0.00005 0.00000 -0.00177 -0.00176 -3.05370 D68 0.13257 -0.00027 0.00000 -0.01250 -0.01251 0.12006 D69 -0.05021 0.00038 0.00000 0.00287 0.00287 -0.04734 D70 3.13429 0.00016 0.00000 -0.00786 -0.00787 3.12642 D71 0.00589 -0.00002 0.00000 0.00117 0.00117 0.00706 D72 -3.13424 -0.00005 0.00000 -0.00062 -0.00062 -3.13486 D73 3.11117 0.00023 0.00000 -0.00065 -0.00065 3.11052 D74 -0.02897 0.00020 0.00000 -0.00244 -0.00244 -0.03141 D75 -0.01887 0.00021 0.00000 0.00104 0.00104 -0.01783 D76 -3.14070 -0.00002 0.00000 -0.00287 -0.00287 3.13961 D77 3.12126 0.00024 0.00000 0.00284 0.00284 3.12410 D78 -0.00057 0.00001 0.00000 -0.00107 -0.00108 -0.00165 D79 -0.00303 -0.00010 0.00000 -0.00126 -0.00126 -0.00429 D80 -3.13087 -0.00017 0.00000 0.00045 0.00045 -3.13042 D81 3.11878 0.00013 0.00000 0.00266 0.00266 3.12145 D82 -0.00905 0.00006 0.00000 0.00437 0.00437 -0.00468 D83 0.03806 -0.00019 0.00000 -0.00066 -0.00066 0.03740 D84 3.13654 0.00004 0.00000 0.01015 0.01015 -3.13650 D85 -3.11722 -0.00012 0.00000 -0.00237 -0.00238 -3.11959 D86 -0.01874 0.00011 0.00000 0.00844 0.00844 -0.01031 D87 3.06525 0.00035 0.00000 -0.02130 -0.02127 3.04398 D88 -0.09188 0.00039 0.00000 -0.01208 -0.01206 -0.10394 D89 0.00948 0.00005 0.00000 -0.01217 -0.01216 -0.00268 D90 3.13554 0.00009 0.00000 -0.00295 -0.00296 3.13258 D91 -3.08508 -0.00010 0.00000 0.01403 0.01409 -3.07099 D92 0.04866 0.00007 0.00000 0.01603 0.01608 0.06475 D93 -0.01718 -0.00014 0.00000 0.00528 0.00527 -0.01191 D94 3.11657 0.00003 0.00000 0.00728 0.00727 3.12384 D95 -0.00007 0.00003 0.00000 0.00893 0.00892 0.00885 D96 3.14000 -0.00004 0.00000 0.00390 0.00389 -3.13930 D97 -3.12637 -0.00000 0.00000 -0.00014 -0.00014 -3.12651 D98 0.01369 -0.00008 0.00000 -0.00517 -0.00517 0.00853 D99 -0.00212 -0.00003 0.00000 0.00164 0.00163 -0.00049 D100 -3.13839 -0.00003 0.00000 -0.00088 -0.00089 -3.13928 D101 3.14101 0.00005 0.00000 0.00673 0.00672 -3.13545 D102 0.00474 0.00004 0.00000 0.00420 0.00421 0.00895 D103 -0.00541 -0.00006 0.00000 -0.00850 -0.00850 -0.01391 D104 -3.13641 0.00000 0.00000 0.00085 0.00087 -3.13554 D105 3.13086 -0.00005 0.00000 -0.00597 -0.00598 3.12488 D106 -0.00014 0.00001 0.00000 0.00338 0.00339 0.00324 D107 0.01536 0.00014 0.00000 0.00498 0.00500 0.02036 D108 -3.11833 -0.00004 0.00000 0.00296 0.00298 -3.11535 D109 -3.13675 0.00007 0.00000 -0.00430 -0.00429 -3.14104 D110 0.01274 -0.00010 0.00000 -0.00633 -0.00631 0.00643 Item Value Threshold Converged? Maximum Force 0.008240 0.000450 NO RMS Force 0.001293 0.000300 NO Maximum Displacement 1.093406 0.001800 NO RMS Displacement 0.159275 0.001200 NO Predicted change in Energy=-2.874810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175229 -0.205229 -0.180953 2 6 0 0.085331 -0.577328 1.168247 3 6 0 1.075156 -0.574516 2.184930 4 6 0 2.300798 0.059719 2.299884 5 6 0 2.651994 -1.671545 -0.214438 6 6 0 1.544335 -1.651201 -0.788282 7 6 0 0.831193 -2.348602 -1.875135 8 8 0 -0.375402 -2.423994 -2.004970 9 8 0 1.728065 -2.939905 -2.697975 10 6 0 1.161890 -3.694985 -3.781204 11 1 0 2.018742 -4.096986 -4.322865 12 1 0 0.528961 -4.502035 -3.403708 13 1 0 0.564896 -3.047340 -4.428620 14 6 0 3.997908 -1.769813 0.234108 15 8 0 4.898431 -1.026929 -0.132823 16 8 0 4.174783 -2.790136 1.115032 17 6 0 5.532698 -2.994933 1.531546 18 1 0 5.505903 -3.863806 2.190278 19 1 0 6.178376 -3.187447 0.670163 20 1 0 5.914104 -2.121620 2.069071 21 1 0 3.021603 -0.467101 2.927252 22 6 0 2.752125 1.385661 1.884465 23 6 0 1.858050 2.470268 1.782031 24 6 0 2.324219 3.753027 1.515518 25 6 0 3.691293 3.981409 1.336858 26 6 0 4.593010 2.920325 1.447804 27 6 0 4.131488 1.640423 1.740509 28 1 0 4.836752 0.819967 1.830383 29 1 0 5.658067 3.093384 1.320264 30 1 0 4.053148 4.984431 1.126840 31 1 0 1.620284 4.577347 1.446475 32 1 0 0.799953 2.300390 1.948872 33 1 0 0.939808 -1.398669 2.887097 34 1 0 -0.708475 -1.298771 1.361443 35 1 0 -0.650117 -0.598103 -0.773907 36 6 0 0.680472 1.068602 -0.817634 37 6 0 1.930109 1.289153 -1.406211 38 6 0 2.205098 2.494045 -2.057735 39 6 0 1.246681 3.503598 -2.126075 40 6 0 -0.002122 3.301002 -1.534151 41 6 0 -0.282291 2.093526 -0.899673 42 1 0 -1.265407 1.931732 -0.461537 43 1 0 -0.765105 4.074101 -1.581452 44 1 0 1.466572 4.437634 -2.636369 45 1 0 3.183402 2.637922 -2.508057 46 1 0 2.701662 0.531095 -1.359056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402455 0.000000 3 C 2.558054 1.418945 0.000000 4 C 3.277620 2.568020 1.384798 0.000000 5 C 2.878466 3.113982 3.073574 3.072854 0.000000 6 C 2.081859 2.666440 3.196775 3.610576 1.247645 7 C 2.809731 3.599429 4.437457 5.038902 2.555706 8 O 2.924577 3.700237 4.804160 5.644701 3.596847 9 O 4.028046 4.819545 5.464807 5.856992 2.937743 10 C 5.110157 5.947758 6.733469 7.237026 4.363088 11 H 5.974927 6.802822 7.459863 7.824229 4.812790 12 H 5.382734 6.041763 6.852490 7.515316 4.763443 13 H 5.125633 6.136437 7.079143 7.611829 4.899808 14 C 4.151274 4.195580 3.711728 3.239568 1.422089 15 O 4.794387 5.006082 4.493784 3.721098 2.338519 16 O 4.935357 4.650049 3.957441 3.610729 2.310330 17 C 6.278342 5.970813 5.114198 4.512917 3.619154 18 H 6.886509 6.420910 5.518241 5.067421 4.328217 19 H 6.756907 6.647255 5.929991 5.313727 3.939017 20 H 6.455218 6.096795 5.081572 4.226996 4.007286 21 H 4.222719 3.424608 2.085962 1.091187 3.384895 22 C 3.665689 3.387932 2.597074 1.460955 3.709707 23 C 3.720683 3.578702 3.169536 2.504984 4.665925 24 C 4.812896 4.887248 4.553668 3.775752 5.703172 25 C 5.674011 5.814936 5.321640 4.270896 5.953365 26 C 5.651436 5.712346 5.013239 3.763422 5.255079 27 C 4.769741 4.649439 3.800609 2.482529 4.120661 28 H 5.179411 4.996685 4.027393 2.688768 3.893853 29 H 6.572368 6.674775 5.933314 4.629691 5.839207 30 H 6.609171 6.832163 6.394519 5.357196 6.932840 31 H 5.254497 5.385552 5.232989 4.647620 6.547649 32 H 3.347321 3.066158 2.897679 2.719624 4.887354 33 H 3.379616 2.087864 1.091140 2.079425 3.553247 34 H 2.087043 1.089923 2.093803 3.432475 3.730296 35 H 1.089560 2.076843 3.425177 4.311476 3.516990 36 C 1.511052 2.647074 3.445431 3.655437 3.429161 37 C 2.610372 3.676247 4.135275 3.922252 3.272182 38 C 3.863776 4.932921 5.356588 4.992389 4.577073 39 C 4.322836 5.371709 5.936767 5.706188 5.693098 40 C 3.762481 4.727796 5.478296 5.523512 5.788972 41 C 2.451563 3.397779 4.298358 4.587580 4.822378 42 H 2.592443 3.282693 4.331662 4.883410 5.328292 43 H 4.599814 5.469907 6.259539 6.370227 6.823323 44 H 5.408587 6.444593 6.965614 6.650464 6.677802 45 H 4.748476 5.783691 6.065359 5.526519 4.910660 46 H 2.883222 3.802769 4.053114 3.710894 2.482789 6 7 8 9 10 6 C 0.000000 7 C 1.475191 0.000000 8 O 2.400610 1.215900 0.000000 9 O 2.311155 1.353176 2.273982 0.000000 10 C 3.644296 2.356949 2.670897 1.436692 0.000000 11 H 4.324373 3.233961 3.728735 2.015837 1.090503 12 H 3.999836 2.658036 2.663193 2.091928 1.092902 13 H 4.020020 2.660721 2.673350 2.087975 1.093157 14 C 2.660709 3.848634 4.956537 3.888240 5.279395 15 O 3.474090 4.617889 5.768019 4.504520 5.864379 16 O 3.440790 4.507288 5.529254 4.532977 5.819742 17 C 4.805649 5.841863 6.909310 5.689209 6.915153 18 H 5.427842 6.377801 7.366336 6.246652 7.386308 19 H 5.095238 5.981185 7.119776 5.586672 6.725875 20 H 5.242198 6.437722 7.499808 6.396658 7.699657 21 H 4.170085 5.603647 6.300467 6.279425 7.673405 22 C 4.221951 5.636425 6.278742 6.384197 7.774420 23 C 4.867385 6.136025 6.579019 7.025477 8.333341 24 C 5.926331 7.138314 7.605089 7.931221 9.212988 25 C 6.391553 7.652850 8.290658 8.248560 9.566580 26 C 5.932399 7.277003 8.072701 7.729016 9.103704 27 C 4.891108 6.314835 7.131630 6.815862 8.232521 28 H 4.878944 6.309928 7.238768 6.656320 8.085747 29 H 6.624187 7.945093 8.826177 8.245711 9.608462 30 H 7.348024 8.553725 9.181778 9.101117 10.381740 31 H 6.617759 7.721692 8.056924 8.584705 9.796440 32 H 4.864277 6.019728 6.271693 7.065074 8.301162 33 H 3.733315 4.857265 5.168499 5.847203 7.056105 34 H 3.133796 3.734723 3.565081 5.010880 5.973854 35 H 2.434100 2.543861 2.219203 3.852509 4.681654 36 C 2.853848 3.580266 3.837038 4.549864 5.630832 37 C 3.029248 3.828939 4.411503 4.426558 5.574261 38 C 4.385337 5.037081 5.554176 5.492293 6.508664 39 C 5.333877 5.872295 6.146720 6.486720 7.386896 40 C 5.241390 5.720901 5.756439 6.580043 7.439624 41 C 4.167968 4.682294 4.651703 5.710591 6.625386 42 H 4.564956 4.971443 4.706022 6.139656 6.969354 43 H 6.224284 6.624615 6.523532 7.527204 8.301259 44 H 6.363599 6.858293 7.132565 7.382430 8.218453 45 H 4.903136 5.549675 6.208154 5.767688 6.768539 46 H 2.535273 3.472413 4.314868 3.845574 5.108566 11 12 13 14 15 11 H 0.000000 12 H 1.796765 0.000000 13 H 1.796276 1.779853 0.000000 14 C 5.486241 5.721218 5.929475 0.000000 15 O 5.939218 6.470496 6.427710 1.223706 0.000000 16 O 5.993922 6.053233 6.620386 1.359548 2.278093 17 C 6.916396 7.187870 7.759212 2.353687 2.654328 18 H 7.391597 7.514650 8.299999 3.238125 3.716677 19 H 6.562024 7.088051 7.584746 2.637095 2.636453 20 H 7.741625 8.038498 8.467052 2.676315 2.660503 21 H 8.169822 7.910437 8.173243 3.146944 3.633174 22 C 8.314338 8.220231 8.018136 3.772621 3.807450 23 C 8.967966 8.790414 8.407642 4.995333 5.014078 24 C 9.787888 9.775878 9.201793 5.911431 5.673763 25 C 10.004518 10.219694 9.613450 5.864012 5.357294 26 C 9.442994 9.754234 9.293604 4.881045 4.262919 27 C 8.610811 8.784700 8.529586 3.730523 3.348484 28 H 8.365409 8.618380 8.507640 3.155743 2.696110 29 H 9.838243 10.310870 9.833542 5.252291 4.434579 30 H 10.784722 11.087777 10.370168 6.813211 6.199815 31 H 10.425360 10.351350 9.683308 6.885447 6.681942 32 H 9.041380 8.660054 8.326216 5.452879 5.674683 33 H 7.773582 7.026657 7.508554 4.065474 4.992876 34 H 6.897759 5.873569 6.180922 4.862387 5.808969 35 H 5.653326 4.852501 4.564203 4.898279 5.601898 36 C 6.384428 6.143512 5.476637 4.490895 4.759348 37 C 6.125784 6.284193 5.459298 4.040262 3.974505 38 C 6.971889 7.318894 6.246463 5.162092 4.832865 39 C 7.949267 8.138651 6.977201 6.399108 6.150936 40 C 8.160334 8.041436 7.000065 6.696279 6.686563 41 C 7.438780 7.101391 6.292829 5.876305 6.096325 42 H 7.876607 7.298595 6.624116 6.472082 6.845044 43 H 9.057141 8.862580 7.783970 7.754604 7.758523 44 H 8.717162 9.021398 7.749195 7.292442 6.921478 45 H 7.071701 7.669892 6.547315 5.254619 4.691929 46 H 5.538022 5.850952 5.176214 3.084251 2.959203 16 17 18 19 20 16 O 0.000000 17 C 1.435047 0.000000 18 H 2.020100 1.090681 0.000000 19 H 2.090491 1.093591 1.794556 0.000000 20 H 2.093404 1.094111 1.793469 1.778418 0.000000 21 H 3.163930 3.826687 4.272292 4.739193 3.440998 22 C 4.478086 5.200552 5.935799 5.841835 4.725802 23 C 5.786535 6.590463 7.320792 7.204943 6.133466 24 C 6.811604 7.471918 8.282183 7.983692 6.906893 25 C 6.792407 7.217897 8.097440 7.617255 6.536359 26 C 5.735417 5.990017 6.885424 6.357907 5.249044 27 C 4.474700 4.847018 5.691032 5.351983 4.175960 28 H 3.739354 3.889358 4.744999 4.382400 3.141750 29 H 6.071084 6.093272 7.013029 6.335787 5.274707 30 H 7.775527 8.125461 9.029546 8.456048 7.405871 31 H 7.804814 8.523711 9.322250 9.037195 7.981270 32 H 6.164269 7.114316 7.758966 7.789666 6.761890 33 H 3.942265 5.047794 5.235617 5.962979 5.092686 34 H 5.111858 6.469787 6.773837 7.174516 6.710914 35 H 5.626078 7.020478 7.572833 7.444351 7.313865 36 C 5.552950 6.750930 7.527347 7.110164 6.775063 37 C 5.294887 6.321587 7.230078 6.511456 6.291516 38 C 6.470600 7.354232 8.328457 7.450350 7.217452 39 C 7.660916 8.601107 9.542040 8.769872 8.427761 40 C 7.846443 8.925891 9.774671 9.228084 8.797145 41 C 6.911924 8.100453 8.862324 8.490776 8.060782 42 H 7.374094 8.628942 9.298980 9.104760 8.624327 43 H 8.876444 9.966159 10.796381 10.296202 9.814535 44 H 8.581845 9.441819 10.417611 9.553854 9.216589 45 H 6.601016 7.318923 8.351097 7.280514 7.145633 46 H 4.395654 5.366863 6.306877 5.480222 5.395251 21 22 23 24 25 21 H 0.000000 22 C 2.143070 0.000000 23 C 3.360584 1.409339 0.000000 24 C 4.504311 2.433855 1.390616 0.000000 25 C 4.771486 2.814218 2.417127 1.397487 0.000000 26 C 4.016558 2.436129 2.791821 2.417725 1.396891 27 C 2.661176 1.410060 2.420514 2.789254 2.415973 28 H 2.480812 2.160696 3.405657 3.874894 3.398583 29 H 4.712792 3.417476 3.878354 3.404086 2.158024 30 H 5.833075 3.901000 3.401285 2.157921 1.086784 31 H 5.440850 3.414639 2.146838 1.086184 2.157831 32 H 3.681299 2.156815 1.084557 2.149729 3.400034 33 H 2.281075 3.470195 4.127107 5.507976 6.238522 34 H 4.130001 4.410836 4.579257 5.894203 6.873053 35 H 5.215100 4.751580 4.715785 5.746344 6.653954 36 C 4.675836 3.419592 3.179562 3.918117 4.710767 37 C 4.801530 3.393166 3.400752 3.842200 4.227817 38 C 5.855353 4.131428 3.855491 3.790431 3.993030 39 C 6.667302 4.778750 4.088378 3.805851 4.265716 40 C 6.576141 4.789712 3.891969 3.862210 4.727257 41 C 5.667264 4.178538 3.451744 3.921860 4.935134 42 H 5.967976 4.684280 3.883246 4.484560 5.657232 43 H 7.435730 5.622384 4.556999 4.386141 5.327721 44 H 7.578154 5.604028 4.852426 4.294463 4.576467 45 H 6.261783 4.587854 4.493275 4.262723 4.104422 46 H 4.412618 3.354588 3.786621 4.334338 4.489097 26 27 28 29 30 26 C 0.000000 27 C 1.391700 0.000000 28 H 2.148786 1.085644 0.000000 29 H 1.086537 2.148987 2.470467 0.000000 30 H 2.157546 3.400752 4.295552 2.487818 0.000000 31 H 3.403355 3.875323 4.960944 4.303693 2.487310 32 H 3.875909 3.402660 4.301330 4.962385 4.296869 33 H 5.837051 4.553852 4.607078 6.700409 7.316786 34 H 6.775984 5.675190 5.954703 7.734699 7.887123 35 H 6.693707 5.847822 6.236905 7.603014 7.543091 36 C 4.885595 4.333656 4.934417 5.783321 5.521742 37 C 4.230504 3.856333 4.375414 4.958486 4.957693 38 C 4.262938 4.343536 4.984536 4.867554 4.445090 39 C 4.930592 5.171460 5.978633 5.613008 4.544291 40 C 5.491103 5.528802 6.394554 6.342597 5.134200 41 C 5.473829 5.163071 5.939677 6.419945 5.591075 42 H 6.240509 5.836124 6.612508 7.242841 6.334740 43 H 6.262347 6.398034 7.321940 7.116102 5.601706 44 H 5.362584 5.838084 6.663145 5.918664 4.599032 45 H 4.208988 4.465891 4.986039 4.581207 4.413053 46 H 4.142955 3.589194 3.848971 4.741773 5.276210 31 32 33 34 35 31 H 0.000000 32 H 2.471817 0.000000 33 H 6.184756 3.818752 0.000000 34 H 6.321322 3.946440 2.248207 0.000000 35 H 6.072076 4.232906 4.070837 2.248124 0.000000 36 C 4.280272 3.030698 4.458667 3.504569 2.133139 37 C 4.364176 3.681906 5.161161 4.617292 3.258698 38 C 4.118452 4.250275 6.419154 5.879212 4.400210 39 C 3.749084 4.272291 7.018425 6.248853 4.717007 40 C 3.625657 3.711603 6.520857 5.480996 4.025033 41 C 3.910700 3.054219 5.294202 4.099019 2.719555 42 H 4.355112 3.195573 5.212282 3.750943 2.622255 43 H 3.887375 4.249546 7.268141 6.126303 4.742872 44 H 4.088124 5.102609 8.052862 7.322545 5.771290 45 H 4.673653 5.065468 7.101793 6.754056 5.308012 46 H 5.041085 4.205864 4.985773 4.730598 3.584956 36 37 38 39 40 36 C 0.000000 37 C 1.398806 0.000000 38 C 2.427802 1.397092 0.000000 39 C 2.821670 2.426735 1.393712 0.000000 40 C 2.441914 2.792386 2.407725 1.396756 0.000000 41 C 1.408586 2.407968 2.772838 2.414564 1.392500 42 H 2.158297 3.393618 3.861147 3.398829 2.149720 43 H 3.421423 3.879539 3.397871 2.160873 1.087227 44 H 3.908469 3.411904 2.158189 1.086819 2.159601 45 H 3.403667 2.145689 1.086539 2.155502 3.396428 46 H 2.160384 1.082668 2.141938 3.397214 3.874724 41 42 43 44 45 41 C 0.000000 42 H 1.088420 0.000000 43 H 2.149560 2.468655 0.000000 44 H 3.401393 4.298040 2.495073 0.000000 45 H 3.859312 4.947610 4.302547 2.490569 0.000000 46 H 3.399441 4.301739 4.961937 4.291622 2.447651 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.455438 1.416547 1.337259 2 6 0 -0.345825 0.559735 2.442129 3 6 0 0.082690 -0.791151 2.512050 4 6 0 0.809513 -1.591287 1.646500 5 6 0 -1.649492 -0.819347 -0.026771 6 6 0 -1.912841 0.357175 0.294262 7 6 0 -2.994277 1.347874 0.135523 8 8 0 -3.201859 2.301532 0.860684 9 8 0 -3.762321 1.012598 -0.926918 10 6 0 -4.885234 1.875548 -1.168719 11 1 0 -5.382373 1.453277 -2.042639 12 1 0 -5.558810 1.887762 -0.308149 13 1 0 -4.547882 2.895398 -1.371432 14 6 0 -1.483979 -2.119022 -0.579751 15 8 0 -0.846331 -2.354646 -1.597269 16 8 0 -2.121770 -3.074142 0.147806 17 6 0 -2.066051 -4.393555 -0.413803 18 1 0 -2.654238 -5.019674 0.258207 19 1 0 -2.493442 -4.405647 -1.420348 20 1 0 -1.034585 -4.754844 -0.465064 21 1 0 0.587786 -2.656658 1.727194 22 6 0 1.941659 -1.298294 0.770834 23 6 0 2.852838 -0.264100 1.064826 24 6 0 3.996996 -0.084667 0.295074 25 6 0 4.253765 -0.927081 -0.789996 26 6 0 3.368113 -1.965436 -1.087897 27 6 0 2.236003 -2.163388 -0.303058 28 1 0 1.553219 -2.974716 -0.535815 29 1 0 3.567613 -2.630187 -1.923880 30 1 0 5.147649 -0.783821 -1.391284 31 1 0 4.690673 0.714141 0.541070 32 1 0 2.670382 0.372558 1.923686 33 1 0 -0.457000 -1.350265 3.278021 34 1 0 -1.015079 0.827496 3.259646 35 1 0 -1.090415 2.277623 1.543395 36 6 0 0.555871 1.788834 0.278045 37 6 0 0.655151 1.279952 -1.021125 38 6 0 1.579223 1.812716 -1.923410 39 6 0 2.426992 2.852732 -1.546468 40 6 0 2.345730 3.364063 -0.249215 41 6 0 1.412972 2.844747 0.644838 42 1 0 1.337253 3.263524 1.646612 43 1 0 2.994447 4.179014 0.062365 44 1 0 3.142049 3.263912 -2.254139 45 1 0 1.633613 1.399816 -2.926965 46 1 0 0.021112 0.462993 -1.341659 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2558470 0.1894983 0.1381759 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2298.9837565123 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.76D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999136 -0.003075 0.006070 -0.040994 Ang= -4.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12092296 A.U. after 16 cycles NFock= 16 Conv=0.58D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.001687741 0.002051573 -0.000585429 2 6 0.001549119 -0.001099676 -0.003642934 3 6 0.007475286 0.002453138 0.000902773 4 6 -0.004765734 -0.002798030 -0.002588668 5 6 0.000047780 -0.005025523 -0.001003309 6 6 0.004338329 0.001354567 0.000865624 7 6 -0.001505968 -0.002870308 0.002173341 8 8 0.003885380 -0.001355577 -0.003676228 9 8 -0.003893422 0.001483866 0.001784726 10 6 -0.000143826 0.000392369 -0.000666721 11 1 -0.000539089 -0.000194096 -0.000302569 12 1 -0.000004014 -0.000214022 0.000399655 13 1 -0.000100524 -0.000000179 -0.000275520 14 6 0.000177393 0.002470478 0.000755958 15 8 -0.000042321 -0.000021968 -0.000075524 16 8 -0.000406459 -0.000763477 -0.000285912 17 6 0.000073210 0.000128210 0.000020671 18 1 -0.000170996 -0.000020505 -0.000023132 19 1 0.000004272 0.000066472 0.000076896 20 1 -0.000068183 -0.000018532 -0.000014384 21 1 -0.001012079 0.000727055 0.001087077 22 6 -0.000919677 0.000253625 0.002123575 23 6 -0.000259002 -0.000521670 0.000286459 24 6 0.000185844 0.000020846 -0.000565252 25 6 -0.000123770 0.000160694 0.000034872 26 6 -0.000204241 -0.000195418 0.000384677 27 6 -0.000073233 -0.000596451 -0.000555680 28 1 0.000057953 -0.000148754 -0.000372103 29 1 0.000008137 -0.000105519 -0.000071372 30 1 -0.000003334 0.000022780 0.000007005 31 1 -0.000047966 -0.000022572 0.000037696 32 1 -0.000150358 -0.000134042 -0.000345766 33 1 0.000249852 0.000793205 0.000643646 34 1 -0.000219805 0.000664781 -0.000456867 35 1 -0.001324284 0.000489230 0.002962342 36 6 -0.001298501 0.000569868 0.002250272 37 6 0.000963633 0.000376063 -0.000028106 38 6 -0.000124754 0.000687144 0.000679599 39 6 0.000088171 0.000047285 0.000117960 40 6 0.000070635 -0.000249985 -0.000835101 41 6 -0.000605637 -0.000281222 -0.000907313 42 1 0.000568180 0.000177807 -0.000186859 43 1 0.000122342 0.000084069 0.000091699 44 1 0.000103936 0.000036533 -0.000007123 45 1 0.000063461 0.000172778 -0.000046415 46 1 -0.000337995 0.000953092 -0.000168236 ------------------------------------------------------------------- Cartesian Forces: Max 0.007475286 RMS 0.001430853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008150670 RMS 0.001140421 Search for a saddle point. Step number 31 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02846 -0.00005 0.00762 0.00790 0.01150 Eigenvalues --- 0.01180 0.01206 0.01383 0.01547 0.01736 Eigenvalues --- 0.01778 0.01883 0.01941 0.02059 0.02104 Eigenvalues --- 0.02117 0.02124 0.02133 0.02138 0.02150 Eigenvalues --- 0.02151 0.02152 0.02155 0.02159 0.02161 Eigenvalues --- 0.02171 0.02181 0.02289 0.02301 0.02388 Eigenvalues --- 0.02487 0.02883 0.03955 0.04610 0.04881 Eigenvalues --- 0.05412 0.05802 0.06409 0.06897 0.07440 Eigenvalues --- 0.07805 0.08740 0.09402 0.10163 0.10172 Eigenvalues --- 0.10637 0.10643 0.14165 0.15463 0.15870 Eigenvalues --- 0.15991 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16006 0.16010 0.16022 0.16027 0.16055 Eigenvalues --- 0.16104 0.18382 0.20039 0.21757 0.22000 Eigenvalues --- 0.22009 0.22024 0.22029 0.23481 0.23620 Eigenvalues --- 0.23642 0.24812 0.24919 0.25006 0.25012 Eigenvalues --- 0.25065 0.25184 0.26598 0.29947 0.31352 Eigenvalues --- 0.31442 0.32446 0.33300 0.34423 0.34443 Eigenvalues --- 0.34444 0.34452 0.34455 0.34495 0.34755 Eigenvalues --- 0.34761 0.34777 0.34778 0.34881 0.34966 Eigenvalues --- 0.35149 0.35154 0.35175 0.35181 0.35182 Eigenvalues --- 0.35188 0.35241 0.35271 0.35534 0.36656 Eigenvalues --- 0.37720 0.39798 0.40047 0.41578 0.41744 Eigenvalues --- 0.42017 0.42066 0.44987 0.45344 0.45691 Eigenvalues --- 0.45933 0.46392 0.46409 0.46461 0.46735 Eigenvalues --- 0.47771 0.54195 0.55217 0.60061 0.65238 Eigenvalues --- 0.96780 0.97838 Eigenvectors required to have negative eigenvalues: R9 R2 D14 D13 D5 1 -0.55813 -0.55018 0.22482 0.18697 -0.17781 D25 D6 D40 D28 D16 1 0.15853 -0.14738 0.12636 0.12615 0.12092 RFO step: Lambda0=4.702210801D-04 Lambda=-1.89381036D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07617220 RMS(Int)= 0.00451671 Iteration 2 RMS(Cart)= 0.01060947 RMS(Int)= 0.00021724 Iteration 3 RMS(Cart)= 0.00014137 RMS(Int)= 0.00020353 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00020353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65026 -0.00309 0.00000 -0.00340 -0.00345 2.64681 R2 3.93414 0.00414 0.00000 -0.04504 -0.04494 3.88921 R3 2.05897 -0.00079 0.00000 -0.00156 -0.00156 2.05741 R4 2.85547 0.00164 0.00000 0.00481 0.00481 2.86029 R5 2.68142 0.00086 0.00000 -0.00402 -0.00416 2.67726 R6 2.05966 -0.00036 0.00000 -0.00169 -0.00169 2.05797 R7 2.61689 -0.00815 0.00000 -0.02120 -0.02131 2.59558 R8 2.06196 -0.00022 0.00000 -0.00107 -0.00107 2.06089 R9 5.80685 0.00029 0.00000 -0.03255 -0.03255 5.77430 R10 2.06204 -0.00040 0.00000 -0.00090 -0.00090 2.06114 R11 2.76081 -0.00190 0.00000 -0.00154 -0.00154 2.75927 R12 2.35771 -0.00045 0.00000 0.00560 0.00575 2.36345 R13 2.68736 -0.00039 0.00000 0.00090 0.00090 2.68825 R14 2.78771 0.00283 0.00000 0.00863 0.00863 2.79633 R15 2.29772 -0.00338 0.00000 -0.00384 -0.00384 2.29388 R16 2.55713 -0.00431 0.00000 -0.00883 -0.00883 2.54831 R17 2.71496 0.00095 0.00000 0.00214 0.00214 2.71709 R18 2.06075 -0.00020 0.00000 -0.00067 -0.00067 2.06009 R19 2.06528 0.00030 0.00000 0.00102 0.00102 2.06630 R20 2.06577 0.00022 0.00000 0.00076 0.00076 2.06653 R21 2.31247 -0.00002 0.00000 -0.00020 -0.00020 2.31227 R22 2.56917 0.00024 0.00000 0.00066 0.00066 2.56983 R23 2.71185 -0.00016 0.00000 -0.00056 -0.00056 2.71129 R24 2.06109 0.00001 0.00000 0.00009 0.00009 2.06118 R25 2.06659 -0.00007 0.00000 -0.00019 -0.00019 2.06640 R26 2.06757 -0.00005 0.00000 -0.00025 -0.00025 2.06732 R27 2.66326 -0.00034 0.00000 -0.00101 -0.00101 2.66226 R28 2.66463 -0.00043 0.00000 -0.00289 -0.00289 2.66174 R29 2.62788 0.00010 0.00000 0.00059 0.00059 2.62847 R30 2.04952 0.00011 0.00000 0.00157 0.00157 2.05109 R31 2.64087 -0.00000 0.00000 -0.00013 -0.00013 2.64074 R32 2.05259 0.00001 0.00000 0.00040 0.00040 2.05299 R33 2.63974 0.00027 0.00000 0.00078 0.00078 2.64052 R34 2.05372 0.00002 0.00000 0.00005 0.00005 2.05377 R35 2.62993 -0.00024 0.00000 0.00010 0.00010 2.63003 R36 2.05326 -0.00000 0.00000 0.00005 0.00005 2.05331 R37 2.05157 0.00012 0.00000 0.00086 0.00086 2.05243 R38 2.64336 0.00131 0.00000 -0.00022 -0.00021 2.64315 R39 2.66184 0.00039 0.00000 0.00031 0.00031 2.66216 R40 2.64012 0.00041 0.00000 0.00145 0.00146 2.64158 R41 2.04595 -0.00092 0.00000 -0.00322 -0.00322 2.04273 R42 2.63373 -0.00067 0.00000 -0.00153 -0.00153 2.63220 R43 2.05326 0.00010 0.00000 0.00015 0.00015 2.05341 R44 2.63949 -0.00051 0.00000 -0.00153 -0.00154 2.63795 R45 2.05379 0.00006 0.00000 0.00011 0.00011 2.05390 R46 2.63144 0.00032 0.00000 0.00073 0.00073 2.63217 R47 2.05456 -0.00003 0.00000 -0.00010 -0.00010 2.05446 R48 2.05682 -0.00062 0.00000 -0.00110 -0.00110 2.05571 A1 1.70976 -0.00237 0.00000 0.00745 0.00779 1.71755 A2 1.95986 -0.00051 0.00000 -0.01913 -0.01947 1.94039 A3 2.27897 -0.00170 0.00000 -0.02106 -0.02152 2.25745 A4 1.65987 -0.00009 0.00000 0.00281 0.00260 1.66247 A5 1.81596 0.00426 0.00000 0.03476 0.03492 1.85087 A6 1.90493 0.00122 0.00000 0.01387 0.01322 1.91815 A7 2.27059 0.00152 0.00000 -0.00316 -0.00315 2.26744 A8 1.97451 -0.00092 0.00000 -0.00193 -0.00197 1.97254 A9 1.96315 -0.00017 0.00000 0.00558 0.00559 1.96874 A10 2.31555 0.00001 0.00000 -0.00500 -0.00503 2.31052 A11 1.95310 0.00095 0.00000 0.01152 0.01147 1.96457 A12 1.98482 -0.00082 0.00000 -0.00324 -0.00325 1.98157 A13 1.34405 -0.00017 0.00000 0.00782 0.00783 1.35188 A14 1.99463 -0.00033 0.00000 -0.00251 -0.00291 1.99172 A15 2.29894 -0.00031 0.00000 0.00097 0.00088 2.29982 A16 1.69404 0.00021 0.00000 0.03441 0.03456 1.72860 A17 1.81663 0.00041 0.00000 -0.00368 -0.00377 1.81286 A18 1.97969 0.00056 0.00000 -0.00381 -0.00403 1.97566 A19 1.83971 -0.00118 0.00000 -0.00974 -0.00929 1.83042 A20 1.45958 -0.00090 0.00000 -0.00433 -0.00443 1.45516 A21 2.97674 0.00219 0.00000 0.01173 0.01130 2.98804 A22 2.04992 0.00016 0.00000 0.01182 0.01098 2.06090 A23 1.79812 -0.00024 0.00000 0.00303 0.00165 1.79977 A24 2.43463 0.00008 0.00000 -0.01215 -0.01343 2.42120 A25 2.19902 0.00362 0.00000 0.00954 0.00940 2.20842 A26 1.91153 0.00260 0.00000 0.01665 0.01651 1.92804 A27 2.17207 -0.00618 0.00000 -0.02523 -0.02536 2.14671 A28 2.01191 -0.00250 0.00000 -0.01159 -0.01159 2.00031 A29 1.83237 0.00098 0.00000 0.00720 0.00720 1.83957 A30 1.93467 -0.00072 0.00000 -0.00551 -0.00550 1.92917 A31 1.92877 0.00026 0.00000 0.00197 0.00196 1.93073 A32 1.93306 -0.00024 0.00000 -0.00204 -0.00203 1.93102 A33 1.93193 -0.00035 0.00000 -0.00153 -0.00154 1.93039 A34 1.90264 0.00007 0.00000 0.00003 0.00003 1.90267 A35 2.16512 0.00059 0.00000 0.00309 0.00305 2.16817 A36 1.95990 -0.00132 0.00000 -0.00703 -0.00707 1.95283 A37 2.15814 0.00073 0.00000 0.00385 0.00381 2.16195 A38 2.00234 0.00024 0.00000 0.00085 0.00085 2.00319 A39 1.83977 -0.00027 0.00000 -0.00182 -0.00182 1.83795 A40 1.93392 0.00014 0.00000 0.00136 0.00136 1.93528 A41 1.93750 -0.00007 0.00000 -0.00085 -0.00085 1.93666 A42 1.92835 0.00009 0.00000 0.00069 0.00069 1.92905 A43 1.92592 0.00009 0.00000 0.00044 0.00044 1.92637 A44 1.89828 0.00001 0.00000 0.00014 0.00014 1.89842 A45 2.12134 -0.00030 0.00000 -0.00499 -0.00500 2.11634 A46 2.08887 -0.00030 0.00000 0.00181 0.00180 2.09067 A47 2.06476 0.00066 0.00000 0.00418 0.00417 2.06893 A48 2.10733 -0.00030 0.00000 -0.00144 -0.00145 2.10588 A49 2.07967 0.00010 0.00000 0.00097 0.00096 2.08062 A50 2.09557 0.00021 0.00000 0.00080 0.00078 2.09635 A51 2.09807 -0.00007 0.00000 -0.00073 -0.00073 2.09734 A52 2.08861 -0.00002 0.00000 -0.00030 -0.00030 2.08831 A53 2.09651 0.00009 0.00000 0.00103 0.00103 2.09753 A54 2.09114 -0.00002 0.00000 -0.00000 -0.00001 2.09113 A55 2.09584 -0.00000 0.00000 -0.00007 -0.00008 2.09576 A56 2.09610 0.00002 0.00000 0.00016 0.00015 2.09625 A57 2.09580 0.00011 0.00000 0.00149 0.00149 2.09729 A58 2.09722 0.00004 0.00000 0.00044 0.00043 2.09765 A59 2.09006 -0.00015 0.00000 -0.00184 -0.00185 2.08821 A60 2.10835 -0.00036 0.00000 -0.00315 -0.00316 2.10520 A61 2.08345 0.00020 0.00000 0.00181 0.00180 2.08525 A62 2.09094 0.00016 0.00000 0.00120 0.00120 2.09213 A63 2.22549 0.00227 0.00000 0.00740 0.00741 2.23290 A64 1.99259 -0.00086 0.00000 -0.00380 -0.00379 1.98880 A65 2.06165 -0.00139 0.00000 -0.00360 -0.00361 2.05804 A66 2.10371 0.00042 0.00000 0.00149 0.00128 2.10499 A67 2.10356 0.00025 0.00000 -0.00071 -0.00091 2.10266 A68 2.07590 -0.00067 0.00000 -0.00099 -0.00119 2.07471 A69 2.10857 0.00032 0.00000 0.00128 0.00126 2.10983 A70 2.07682 -0.00000 0.00000 0.00023 0.00023 2.07705 A71 2.09778 -0.00032 0.00000 -0.00147 -0.00147 2.09631 A72 2.08172 -0.00027 0.00000 -0.00179 -0.00182 2.07990 A73 2.10183 0.00005 0.00000 0.00045 0.00046 2.10229 A74 2.09963 0.00023 0.00000 0.00135 0.00136 2.10100 A75 2.09296 0.00031 0.00000 0.00082 0.00071 2.09367 A76 2.10117 -0.00023 0.00000 -0.00089 -0.00094 2.10023 A77 2.08888 -0.00007 0.00000 0.00044 0.00040 2.08928 A78 2.11761 0.00063 0.00000 0.00220 0.00217 2.11977 A79 2.07803 -0.00025 0.00000 -0.00129 -0.00128 2.07675 A80 2.08753 -0.00037 0.00000 -0.00090 -0.00088 2.08665 D1 1.10898 0.00178 0.00000 -0.00145 -0.00144 1.10754 D2 -1.58893 0.00073 0.00000 -0.00425 -0.00420 -1.59313 D3 2.83482 0.00054 0.00000 0.00096 0.00067 2.83549 D4 0.13690 -0.00051 0.00000 -0.00184 -0.00209 0.13482 D5 -0.92013 -0.00093 0.00000 -0.04687 -0.04662 -0.96675 D6 2.66514 -0.00198 0.00000 -0.04968 -0.04938 2.61576 D7 -1.02827 0.00006 0.00000 0.01848 0.01862 -1.00965 D8 2.14136 -0.00015 0.00000 -0.05365 -0.05445 2.08691 D9 -3.00734 0.00097 0.00000 0.03631 0.03679 -2.97056 D10 0.16228 0.00076 0.00000 -0.03581 -0.03628 0.12600 D11 1.33490 -0.00110 0.00000 0.01421 0.01481 1.34972 D12 -1.77866 -0.00131 0.00000 -0.05791 -0.05825 -1.83691 D13 1.75072 -0.00050 0.00000 0.04264 0.04263 1.79335 D14 -1.48263 -0.00047 0.00000 0.04243 0.04243 -1.44020 D15 -0.23405 -0.00037 0.00000 0.00905 0.00930 -0.22475 D16 2.81579 -0.00033 0.00000 0.00885 0.00910 2.82489 D17 -1.98982 -0.00236 0.00000 -0.01239 -0.01263 -2.00245 D18 1.06002 -0.00233 0.00000 -0.01259 -0.01284 1.04718 D19 0.31415 -0.00098 0.00000 -0.00809 -0.00796 0.30619 D20 -2.54504 -0.00151 0.00000 -0.02346 -0.02336 -2.56840 D21 3.01433 -0.00008 0.00000 -0.00678 -0.00671 3.00762 D22 0.15514 -0.00061 0.00000 -0.02215 -0.02211 0.13303 D23 -1.05191 -0.00105 0.00000 0.00462 0.00478 -1.04713 D24 -2.65703 -0.00128 0.00000 -0.03786 -0.03776 -2.69478 D25 0.64816 -0.00060 0.00000 0.00635 0.00642 0.65459 D26 1.80338 -0.00029 0.00000 0.02200 0.02209 1.82548 D27 0.19826 -0.00053 0.00000 -0.02048 -0.02044 0.17782 D28 -2.77973 0.00016 0.00000 0.02373 0.02374 -2.75599 D29 0.63414 0.00021 0.00000 0.02084 0.02050 0.65464 D30 -2.55639 0.00088 0.00000 0.01483 0.01507 -2.54132 D31 2.61287 -0.00018 0.00000 0.01173 0.01152 2.62439 D32 -0.57767 0.00049 0.00000 0.00572 0.00610 -0.57157 D33 -1.63932 0.00059 0.00000 0.01846 0.01821 -1.62110 D34 1.45333 0.00126 0.00000 0.01245 0.01279 1.46612 D35 0.48351 -0.00046 0.00000 0.02689 0.02693 0.51045 D36 -2.79782 0.00007 0.00000 0.03567 0.03571 -2.76212 D37 1.96739 -0.00039 0.00000 0.03441 0.03437 2.00176 D38 -1.31395 0.00015 0.00000 0.04319 0.04314 -1.27081 D39 -2.49557 0.00028 0.00000 0.07072 0.07073 -2.42484 D40 0.50628 0.00081 0.00000 0.07950 0.07950 0.58578 D41 0.25584 0.00073 0.00000 -0.02117 -0.02111 0.23473 D42 -2.92781 0.00104 0.00000 0.08770 0.08745 -2.84036 D43 -2.58497 0.00052 0.00000 0.03865 0.03878 -2.54619 D44 0.51456 0.00083 0.00000 0.14752 0.14735 0.66191 D45 -1.63103 0.00011 0.00000 0.00394 0.00404 -1.62700 D46 1.51598 0.00031 0.00000 0.02101 0.02110 1.53708 D47 1.21905 0.00019 0.00000 -0.05488 -0.05497 1.16409 D48 -1.91712 0.00039 0.00000 -0.03781 -0.03791 -1.95502 D49 -0.44692 0.00079 0.00000 -0.12417 -0.12445 -0.57138 D50 2.72969 -0.00036 0.00000 -0.15342 -0.15393 2.57575 D51 2.73298 0.00050 0.00000 -0.22352 -0.22300 2.50997 D52 -0.37360 -0.00065 0.00000 -0.25277 -0.25248 -0.62608 D53 3.10732 0.00082 0.00000 0.01055 0.01031 3.11763 D54 0.00009 -0.00055 0.00000 -0.01899 -0.01875 -0.01866 D55 -3.13445 0.00008 0.00000 -0.00750 -0.00748 3.14125 D56 -1.04637 -0.00000 0.00000 -0.00856 -0.00857 -1.05494 D57 1.06506 -0.00021 0.00000 -0.01087 -0.01088 1.05418 D58 3.07045 0.00023 0.00000 0.00196 0.00196 3.07241 D59 -0.06574 0.00043 0.00000 0.01895 0.01895 -0.04679 D60 -3.09866 0.00001 0.00000 0.00833 0.00833 -3.09032 D61 -1.01221 0.00004 0.00000 0.00881 0.00881 -1.00340 D62 1.09907 0.00010 0.00000 0.00934 0.00934 1.10841 D63 3.02880 0.00033 0.00000 0.00287 0.00286 3.03166 D64 -0.07499 0.00008 0.00000 -0.00742 -0.00743 -0.08242 D65 0.02509 -0.00012 0.00000 -0.00562 -0.00563 0.01946 D66 -3.07871 -0.00038 0.00000 -0.01591 -0.01592 -3.09463 D67 -3.05370 -0.00016 0.00000 0.00117 0.00114 -3.05256 D68 0.12006 -0.00008 0.00000 0.00630 0.00629 0.12635 D69 -0.04734 0.00028 0.00000 0.00894 0.00895 -0.03840 D70 3.12642 0.00036 0.00000 0.01408 0.01409 3.14051 D71 0.00706 -0.00010 0.00000 -0.00173 -0.00174 0.00533 D72 -3.13486 -0.00004 0.00000 -0.00057 -0.00057 -3.13543 D73 3.11052 0.00016 0.00000 0.00866 0.00865 3.11917 D74 -0.03141 0.00021 0.00000 0.00982 0.00981 -0.02159 D75 -0.01783 0.00019 0.00000 0.00609 0.00609 -0.01174 D76 3.13961 0.00005 0.00000 -0.00009 -0.00009 3.13953 D77 3.12410 0.00013 0.00000 0.00493 0.00492 3.12902 D78 -0.00165 -0.00001 0.00000 -0.00125 -0.00126 -0.00290 D79 -0.00429 -0.00004 0.00000 -0.00286 -0.00286 -0.00715 D80 -3.13042 -0.00022 0.00000 -0.00948 -0.00948 -3.13990 D81 3.12145 0.00010 0.00000 0.00332 0.00332 3.12477 D82 -0.00468 -0.00008 0.00000 -0.00330 -0.00330 -0.00798 D83 0.03740 -0.00022 0.00000 -0.00482 -0.00482 0.03258 D84 -3.13650 -0.00030 0.00000 -0.00997 -0.00997 3.13671 D85 -3.11959 -0.00003 0.00000 0.00178 0.00178 -3.11781 D86 -0.01031 -0.00011 0.00000 -0.00336 -0.00337 -0.01367 D87 3.04398 0.00041 0.00000 0.02347 0.02345 3.06744 D88 -0.10394 -0.00001 0.00000 -0.01454 -0.01455 -0.11849 D89 -0.00268 0.00034 0.00000 0.02366 0.02364 0.02096 D90 3.13258 -0.00007 0.00000 -0.01435 -0.01436 3.11821 D91 -3.07099 -0.00022 0.00000 -0.00087 -0.00088 -3.07187 D92 0.06475 -0.00019 0.00000 0.00094 0.00093 0.06568 D93 -0.01191 0.00001 0.00000 -0.00042 -0.00043 -0.01233 D94 3.12384 0.00004 0.00000 0.00139 0.00138 3.12522 D95 0.00885 -0.00040 0.00000 -0.02795 -0.02798 -0.01913 D96 -3.13930 -0.00027 0.00000 -0.02090 -0.02092 3.12297 D97 -3.12651 -0.00000 0.00000 0.00945 0.00943 -3.11708 D98 0.00853 0.00013 0.00000 0.01650 0.01649 0.02501 D99 -0.00049 0.00011 0.00000 0.00826 0.00824 0.00774 D100 -3.13928 0.00010 0.00000 0.00726 0.00724 -3.13203 D101 -3.13545 -0.00002 0.00000 0.00111 0.00109 -3.13436 D102 0.00895 -0.00003 0.00000 0.00011 0.00010 0.00905 D103 -0.01391 0.00024 0.00000 0.01493 0.01492 0.00101 D104 -3.13554 -0.00011 0.00000 -0.00691 -0.00691 3.14073 D105 3.12488 0.00025 0.00000 0.01592 0.01591 3.14079 D106 0.00324 -0.00010 0.00000 -0.00592 -0.00592 -0.00268 D107 0.02036 -0.00029 0.00000 -0.01890 -0.01891 0.00146 D108 -3.11535 -0.00032 0.00000 -0.02072 -0.02073 -3.13608 D109 -3.14104 0.00005 0.00000 0.00277 0.00277 -3.13828 D110 0.00643 0.00002 0.00000 0.00095 0.00095 0.00738 Item Value Threshold Converged? Maximum Force 0.008151 0.000450 NO RMS Force 0.001140 0.000300 NO Maximum Displacement 0.376877 0.001800 NO RMS Displacement 0.082345 0.001200 NO Predicted change in Energy=-9.267824D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.228761 -0.225398 -0.224647 2 6 0 0.111694 -0.582349 1.124667 3 6 0 1.082190 -0.566515 2.156680 4 6 0 2.297897 0.061698 2.274835 5 6 0 2.693773 -1.690365 -0.197091 6 6 0 1.596486 -1.653153 -0.796082 7 6 0 0.873482 -2.411774 -1.840803 8 8 0 -0.321013 -2.623429 -1.883963 9 8 0 1.733869 -2.865114 -2.774978 10 6 0 1.127052 -3.643919 -3.820239 11 1 0 1.945567 -3.928295 -4.481747 12 1 0 0.641260 -4.531059 -3.404790 13 1 0 0.383926 -3.050853 -4.360530 14 6 0 4.025634 -1.793262 0.292036 15 8 0 4.943569 -1.060844 -0.051699 16 8 0 4.165516 -2.823180 1.168973 17 6 0 5.505650 -3.039543 1.633449 18 1 0 5.449484 -3.919998 2.274798 19 1 0 6.184614 -3.218494 0.795172 20 1 0 5.867075 -2.177161 2.201305 21 1 0 2.993236 -0.436757 2.951365 22 6 0 2.757245 1.379927 1.846715 23 6 0 1.868376 2.468891 1.752892 24 6 0 2.339581 3.746770 1.470626 25 6 0 3.705486 3.963190 1.270021 26 6 0 4.599929 2.894125 1.367606 27 6 0 4.134422 1.618363 1.672076 28 1 0 4.833340 0.789989 1.742259 29 1 0 5.663408 3.055814 1.214335 30 1 0 4.071837 4.961936 1.047655 31 1 0 1.640245 4.575764 1.407724 32 1 0 0.809940 2.305402 1.929122 33 1 0 0.931580 -1.364177 2.884971 34 1 0 -0.687313 -1.299337 1.307697 35 1 0 -0.592268 -0.633160 -0.812003 36 6 0 0.702538 1.075986 -0.835316 37 6 0 1.944842 1.351332 -1.416021 38 6 0 2.191127 2.589480 -2.016322 39 6 0 1.200768 3.567457 -2.070434 40 6 0 -0.048613 3.302462 -1.506982 41 6 0 -0.291001 2.072647 -0.899584 42 1 0 -1.268640 1.871157 -0.467137 43 1 0 -0.835070 4.052450 -1.537800 44 1 0 1.397090 4.524477 -2.546745 45 1 0 3.171277 2.781991 -2.444093 46 1 0 2.743827 0.624597 -1.371736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400631 0.000000 3 C 2.552532 1.416744 0.000000 4 C 3.257477 2.552875 1.373520 0.000000 5 C 2.867608 3.105137 3.066020 3.055628 0.000000 6 C 2.058080 2.653395 3.188117 3.586534 1.250686 7 C 2.794255 3.566668 4.407767 5.008542 2.556498 8 O 2.967513 3.661297 4.746227 5.600375 3.578419 9 O 3.967069 4.801009 5.479917 5.863869 2.991146 10 C 5.041973 5.903919 6.722797 7.228583 4.404338 11 H 5.897607 6.781616 7.491041 7.854654 4.891464 12 H 5.368629 6.032306 6.844120 7.489726 4.750966 13 H 5.011268 6.021213 7.009532 7.574915 4.951823 14 C 4.140217 4.180731 3.694005 3.218298 1.422563 15 O 4.791377 4.995980 4.475662 3.697626 2.340730 16 O 4.918199 4.632144 3.946518 3.610187 2.305520 17 C 6.262387 5.949069 5.094766 4.507632 3.616325 18 H 6.866822 6.399587 5.507546 5.078032 4.321509 19 H 6.743207 6.628588 5.909436 5.296757 3.937732 20 H 6.440901 6.068524 5.048891 4.213896 4.007383 21 H 4.215927 3.414866 2.073754 1.090709 3.402056 22 C 3.641544 3.372066 2.586605 1.460142 3.688884 23 C 3.722659 3.576404 3.161459 2.500298 4.667240 24 C 4.807039 4.881029 4.544901 3.772035 5.698173 25 C 5.644990 5.796413 5.309056 4.267622 5.927788 26 C 5.601232 5.682354 4.997315 3.760992 5.205695 27 C 4.717117 4.617914 3.784792 2.481803 4.064103 28 H 5.108999 4.955671 4.010358 2.691192 3.806702 29 H 6.509409 6.638208 5.915813 4.627748 5.773826 30 H 6.580001 6.813792 6.382139 5.353986 6.906632 31 H 5.263846 5.387274 5.226413 4.643402 6.553604 32 H 3.373638 3.077954 2.893753 2.714358 4.902628 33 H 3.385335 2.093356 1.090576 2.066932 3.565225 34 H 2.083414 1.089029 2.094980 3.420417 3.721429 35 H 1.088736 2.061270 3.409007 4.285377 3.506261 36 C 1.513599 2.634522 3.434238 3.639642 3.467716 37 C 2.617324 3.681664 4.145661 3.925586 3.361341 38 C 3.870984 4.924465 5.348270 4.981477 4.677535 39 C 4.328680 5.349359 5.913736 5.689938 5.777817 40 C 3.763922 4.695000 5.447028 5.505524 5.845068 41 C 2.450858 3.362850 4.265159 4.563250 4.854137 42 H 2.587770 3.234015 4.284047 4.848994 5.334612 43 H 4.599575 5.428301 6.217709 6.346477 6.872421 44 H 5.414651 6.419594 6.938269 6.631402 6.769530 45 H 4.756966 5.780646 6.061673 5.516436 5.027822 46 H 2.892034 3.823202 4.077929 3.716610 2.596411 6 7 8 9 10 6 C 0.000000 7 C 1.479757 0.000000 8 O 2.408676 1.213869 0.000000 9 O 2.324596 1.348505 2.252745 0.000000 10 C 3.650896 2.345346 2.624397 1.437823 0.000000 11 H 4.345371 3.228590 3.686264 2.021938 1.090151 12 H 4.000019 2.644116 2.622582 2.089457 1.093439 13 H 4.016112 2.645206 2.610176 2.090651 1.093561 14 C 2.665407 3.855855 4.931277 3.975880 5.360738 15 O 3.479642 4.646667 5.789187 4.579718 5.953149 16 O 3.439523 4.479452 5.430401 4.633510 5.898993 17 C 4.806898 5.824217 6.818750 5.804394 7.019980 18 H 5.423513 6.336617 7.230147 6.357580 7.477241 19 H 5.102284 5.983919 7.060811 5.716640 6.860171 20 H 5.243744 6.428814 7.428392 6.505387 7.802448 21 H 4.180179 5.599904 6.256691 6.346174 7.721603 22 C 4.187042 5.614566 6.278574 6.358280 7.746673 23 C 4.854116 6.142096 6.629620 6.997950 8.305167 24 C 5.903332 7.144415 7.675380 7.880929 9.169829 25 C 6.345075 7.637908 8.339296 8.177715 9.509321 26 C 5.863443 7.234145 8.076619 7.651414 9.039947 27 C 4.820347 6.262272 7.105569 6.755776 8.179328 28 H 4.784281 6.226563 7.167166 6.585736 8.021066 29 H 6.538808 7.884908 8.812863 8.149434 9.529527 30 H 7.299735 8.540741 9.242796 9.018942 10.316438 31 H 6.607427 7.743806 8.155373 8.536417 9.754904 32 H 4.869861 6.038883 6.333407 7.050988 8.279500 33 H 3.751768 4.840844 5.088953 5.910288 7.084863 34 H 3.125190 3.686007 3.474779 4.998201 5.923236 35 H 2.414805 2.523949 2.276806 3.774361 4.590230 36 C 2.872087 3.633827 3.979069 4.512006 5.600668 37 C 3.087492 3.935634 4.599108 4.435052 5.603711 38 C 4.454494 5.174895 5.788159 5.526050 6.575837 39 C 5.388444 5.992582 6.377903 6.492961 7.420997 40 C 5.269710 5.797774 5.944114 6.544008 7.415224 41 C 4.177907 4.727784 4.798232 5.656738 6.574209 42 H 4.553890 4.981881 4.806942 6.064111 6.884671 43 H 6.246320 6.693067 6.704584 7.482162 8.263991 44 H 6.423994 6.991716 7.381309 7.400781 8.271481 45 H 4.986623 5.711305 6.459752 5.836558 6.882220 46 H 2.614558 3.596910 4.495030 3.894507 5.179706 11 12 13 14 15 11 H 0.000000 12 H 1.795655 0.000000 13 H 1.795361 1.780638 0.000000 14 C 5.627970 5.711045 6.040690 0.000000 15 O 6.069235 6.464942 6.581528 1.223600 0.000000 16 O 6.170906 6.021339 6.702810 1.359896 2.280622 17 C 7.131599 7.160360 7.884160 2.354369 2.659118 18 H 7.611071 7.466601 8.393025 3.237546 3.720659 19 H 6.805821 7.077519 7.762560 2.635456 2.629228 20 H 7.944047 8.017373 8.595693 2.680223 2.678629 21 H 8.278865 7.918068 8.191813 3.158795 3.634788 22 C 8.299728 8.185075 7.987137 3.754326 3.786998 23 C 8.933122 8.781047 8.369295 4.995379 5.017209 24 C 9.720731 9.755840 9.167041 5.909636 5.675507 25 C 9.922484 10.168363 9.588152 5.847708 5.340478 26 C 9.370485 9.673685 9.269789 4.843373 4.215957 27 C 8.568899 8.705868 8.500596 3.681783 3.286984 28 H 8.327046 8.507596 8.473098 3.070622 2.579926 29 H 9.749127 10.203868 9.810374 5.200623 4.366678 30 H 10.683236 11.032229 10.346687 6.797484 6.184042 31 H 10.348822 10.348550 9.644500 6.891976 6.694267 32 H 9.013760 8.672731 8.272284 5.460749 5.687016 33 H 7.865838 7.048015 7.459363 4.059631 4.981175 34 H 6.881943 5.866572 6.028612 4.846380 5.797558 35 H 5.546670 4.841255 4.403435 4.887715 5.604147 36 C 6.315411 6.168055 5.436860 4.532822 4.813154 37 C 6.105173 6.344844 5.521397 4.139520 4.083177 38 C 6.972805 7.418356 6.369823 5.282268 4.975997 39 C 7.909201 8.226756 7.050801 6.503725 6.285301 40 C 8.069066 8.089601 6.978140 6.767743 6.788089 41 C 7.337945 7.124191 6.219641 5.915957 6.159416 42 H 7.751249 7.298348 6.489658 6.483336 6.881915 43 H 8.949361 8.907403 7.740199 7.819661 7.857922 44 H 8.688752 9.127445 7.855058 7.408222 7.070967 45 H 7.119153 7.797731 6.742709 5.399005 4.861269 46 H 5.571195 5.927468 5.292537 3.202688 3.069540 16 17 18 19 20 16 O 0.000000 17 C 1.434752 0.000000 18 H 2.018523 1.090727 0.000000 19 H 2.091114 1.093492 1.794942 0.000000 20 H 2.092452 1.093979 1.793674 1.778319 0.000000 21 H 3.200965 3.850146 4.315538 4.751013 3.442462 22 C 4.484269 5.208736 5.959917 5.830787 4.738106 23 C 5.798606 6.602036 7.342658 7.203714 6.146256 24 C 6.825634 7.490297 8.312492 7.984699 6.933257 25 C 6.802695 7.239540 8.136078 7.612368 6.575992 26 C 5.737225 6.008279 6.926545 6.340586 5.293265 27 C 4.470054 4.855702 5.724168 5.326109 4.205730 28 H 3.718822 3.889621 4.779875 4.334842 3.175422 29 H 6.066985 6.111785 7.059199 6.309857 5.329128 30 H 7.786625 8.150008 9.071524 8.452634 7.451207 31 H 7.821660 8.543138 9.350941 9.043062 8.006114 32 H 6.175764 7.120783 7.771774 7.790147 6.763288 33 H 3.941026 5.029441 5.226471 5.949800 5.048510 34 H 5.088349 6.441058 6.742658 7.153267 6.673014 35 H 5.599728 6.996822 7.538860 7.429205 7.292947 36 C 5.586850 6.789866 7.560832 7.152218 6.817366 37 C 5.388891 6.423271 7.327455 6.614254 6.396814 38 C 6.583404 7.482833 8.450084 7.588478 7.349955 39 C 7.753949 8.712244 9.643371 8.893793 8.545338 40 C 7.902095 8.996286 9.833354 9.309989 8.875416 41 C 6.936036 8.133383 8.884913 8.532407 8.099277 42 H 7.365033 8.626613 9.283797 9.113121 8.627160 43 H 8.922263 10.027857 10.843960 10.372336 9.884721 44 H 8.686703 9.569153 10.534626 9.697546 9.350759 45 H 6.742454 7.481036 8.507339 7.455122 7.310282 46 H 4.512601 5.484955 6.424262 5.594985 5.511003 21 22 23 24 25 21 H 0.000000 22 C 2.139225 0.000000 23 C 3.338329 1.408806 0.000000 24 C 4.485727 2.432659 1.390929 0.000000 25 C 4.763796 2.811581 2.416830 1.397418 0.000000 26 C 4.023000 2.432658 2.791174 2.418013 1.397301 27 C 2.676267 1.408533 2.421755 2.791443 2.417406 28 H 2.520481 2.160812 3.407321 3.877521 3.400628 29 H 4.727065 3.413837 3.877730 3.404546 2.158678 30 H 5.825236 3.898389 3.401157 2.157833 1.086808 31 H 5.416528 3.413763 2.147114 1.086398 2.158571 32 H 3.651191 2.157613 1.085390 2.151177 3.401009 33 H 2.261624 3.455595 4.105070 5.486767 6.219603 34 H 4.122151 4.397042 4.574853 5.886580 6.855092 35 H 5.201668 4.726579 4.717645 5.743686 6.628118 36 C 4.677034 3.392270 3.161990 3.889777 4.667557 37 C 4.834300 3.362480 3.361071 3.771827 4.139625 38 C 5.871917 4.087367 3.784929 3.676978 3.870454 39 C 6.668218 4.748891 4.033654 3.723997 4.193907 40 C 6.565931 4.776637 3.872526 3.842789 4.716096 41 C 5.649171 4.160989 3.443189 3.916701 4.924759 42 H 5.930953 4.669366 3.889304 4.504677 5.668885 43 H 7.413603 5.612669 4.543669 4.384345 5.339333 44 H 7.575668 5.571419 4.788990 4.199094 4.495714 45 H 6.285141 4.533016 4.405708 4.116739 3.933860 46 H 4.458462 3.305924 3.732444 4.241510 4.364616 26 27 28 29 30 26 C 0.000000 27 C 1.391750 0.000000 28 H 2.149939 1.086101 0.000000 29 H 1.086565 2.147927 2.470158 0.000000 30 H 2.158029 3.401955 4.297383 2.488812 0.000000 31 H 3.404299 3.877761 4.963856 4.305054 2.488256 32 H 3.876327 3.404450 4.303387 4.962882 4.298154 33 H 5.821711 4.541460 4.601082 6.687118 7.297715 34 H 6.748603 5.647555 5.918761 7.701150 7.868968 35 H 6.644648 5.794964 6.163346 7.539765 7.517799 36 C 4.831993 4.284743 4.877419 5.721103 5.477076 37 C 4.144669 3.794985 4.316627 4.863309 4.861098 38 C 4.164866 4.280625 4.934206 4.765643 4.307386 39 C 4.881372 5.139229 5.953699 5.564768 4.462072 40 C 5.480778 5.517280 6.379933 6.331949 5.124269 41 C 5.453089 5.138500 5.906219 6.394550 5.583376 42 H 6.233206 5.816633 6.579097 7.230772 6.353598 43 H 6.270751 6.397182 7.316646 7.127254 5.620452 44 H 5.313979 5.808351 6.644530 5.874025 4.501706 45 H 4.072182 4.384578 4.925045 4.435064 4.213724 46 H 4.012464 3.490862 3.753716 4.595926 5.140970 31 32 33 34 35 31 H 0.000000 32 H 2.473016 0.000000 33 H 6.161767 3.793976 0.000000 34 H 6.320153 3.952477 2.261153 0.000000 35 H 6.086394 4.256183 4.064986 2.223950 0.000000 36 C 4.261334 3.027394 4.455042 3.488030 2.144353 37 C 4.296892 3.658994 5.186447 4.623086 3.277190 38 C 3.996609 4.189858 6.421880 5.870044 4.425278 39 C 3.647931 4.212122 6.996393 6.217901 4.737490 40 C 3.601256 3.679409 6.482866 5.432026 4.033321 41 C 3.913946 3.044310 5.256360 4.049621 2.723936 42 H 4.392222 3.201737 5.152182 3.679674 2.616871 43 H 3.882931 4.216371 7.212614 6.063028 4.747703 44 H 3.962270 5.030152 8.024742 7.288228 5.793798 45 H 4.516434 4.992800 7.113780 6.754397 5.337719 46 H 4.955301 4.178599 5.035774 4.759580 3.608987 36 37 38 39 40 36 C 0.000000 37 C 1.398697 0.000000 38 C 2.429267 1.397865 0.000000 39 C 2.825097 2.427573 1.392903 0.000000 40 C 2.443881 2.790885 2.405037 1.395941 0.000000 41 C 1.408752 2.405410 2.770412 2.414688 1.392885 42 H 2.157173 3.390732 3.858232 3.397936 2.149042 43 H 3.423019 3.877986 3.395164 2.159526 1.087175 44 H 3.911966 3.412831 2.157790 1.086878 2.159742 45 H 3.404891 2.146592 1.086619 2.153946 3.393635 46 H 2.158324 1.080964 2.140498 3.395531 3.871301 41 42 43 44 45 41 C 0.000000 42 H 1.087836 0.000000 43 H 2.150104 2.468267 0.000000 44 H 3.402097 4.297790 2.494658 0.000000 45 H 3.856948 4.944779 4.299564 2.488883 0.000000 46 H 3.395579 4.297919 4.958453 4.289920 2.446836 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.448506 1.414707 1.279640 2 6 0 -0.367401 0.573048 2.396242 3 6 0 0.031713 -0.783411 2.485081 4 6 0 0.736799 -1.598726 1.633804 5 6 0 -1.679201 -0.802572 -0.059105 6 6 0 -1.898934 0.392525 0.237000 7 6 0 -2.990582 1.384639 0.119980 8 8 0 -3.276263 2.243482 0.928840 9 8 0 -3.663292 1.211458 -1.035846 10 6 0 -4.767257 2.112618 -1.226912 11 1 0 -5.196371 1.844112 -2.192415 12 1 0 -5.505238 1.989546 -0.429512 13 1 0 -4.420862 3.149838 -1.234821 14 6 0 -1.542298 -2.120094 -0.577832 15 8 0 -0.902265 -2.401325 -1.582054 16 8 0 -2.232216 -3.029963 0.160725 17 6 0 -2.210045 -4.367141 -0.358866 18 1 0 -2.844592 -4.947378 0.312223 19 1 0 -2.603524 -4.395619 -1.378713 20 1 0 -1.192425 -4.768668 -0.362813 21 1 0 0.520153 -2.661064 1.752754 22 6 0 1.877401 -1.338663 0.760072 23 6 0 2.825636 -0.344596 1.072190 24 6 0 3.974803 -0.194138 0.303127 25 6 0 4.198291 -1.027530 -0.796095 26 6 0 3.270421 -2.023010 -1.113157 27 6 0 2.130612 -2.190943 -0.332388 28 1 0 1.410280 -2.963266 -0.585873 29 1 0 3.438895 -2.675424 -1.965564 30 1 0 5.095770 -0.907417 -1.397141 31 1 0 4.697997 0.574133 0.561993 32 1 0 2.663009 0.289364 1.938054 33 1 0 -0.502640 -1.326559 3.265345 34 1 0 -1.036443 0.869787 3.202661 35 1 0 -1.069355 2.284669 1.487150 36 6 0 0.619359 1.773137 0.268614 37 6 0 0.771192 1.282380 -1.032330 38 6 0 1.768810 1.787010 -1.871457 39 6 0 2.618403 2.803486 -1.441173 40 6 0 2.470499 3.312834 -0.149918 41 6 0 1.483247 2.803024 0.690056 42 1 0 1.370398 3.208327 1.693242 43 1 0 3.123788 4.105719 0.205742 44 1 0 3.385976 3.196765 -2.102586 45 1 0 1.874782 1.374659 -2.871197 46 1 0 0.144926 0.477749 -1.391279 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2553534 0.1895581 0.1375769 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2299.6109535248 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.17D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999867 -0.002776 0.005593 0.015093 Ang= -1.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12105004 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.001575423 0.003402666 -0.002579690 2 6 0.000828643 -0.003138950 -0.000625708 3 6 -0.000941126 -0.000939257 0.001330059 4 6 0.002914637 0.001341542 0.001065647 5 6 -0.001166306 -0.002670417 -0.003463542 6 6 0.003734350 0.000159725 0.002365690 7 6 -0.000052371 -0.000150401 -0.002671660 8 8 -0.001159711 0.001286054 0.002769839 9 8 0.001470586 -0.000052268 0.001222601 10 6 -0.000171070 -0.000581809 -0.000656346 11 1 0.000285738 0.000156240 0.000187762 12 1 0.000046667 0.000133940 -0.000203590 13 1 0.000138029 -0.000039715 0.000271128 14 6 -0.000875314 0.000255559 -0.001478945 15 8 0.000069161 0.000173477 0.000842818 16 8 0.000080268 0.000088726 0.000136804 17 6 -0.000017883 -0.000090641 0.000091629 18 1 0.000082608 0.000047842 0.000027587 19 1 -0.000048129 0.000032542 -0.000012220 20 1 0.000047114 0.000047364 0.000126027 21 1 0.000274086 -0.000062541 0.000122033 22 6 -0.000980720 0.000793876 0.000430947 23 6 -0.000378123 -0.000218616 -0.000020227 24 6 0.000131773 0.000140745 0.000098446 25 6 -0.000014935 -0.000115718 -0.000064524 26 6 -0.000017485 0.000120646 -0.000028941 27 6 0.000616108 -0.000011622 -0.000017028 28 1 -0.000279569 0.000415041 -0.000101520 29 1 0.000027539 0.000092318 0.000048786 30 1 0.000036888 0.000026201 0.000092709 31 1 0.000124485 -0.000096338 0.000005126 32 1 0.000514668 0.000013000 -0.000004829 33 1 -0.000779468 -0.000107565 -0.000013489 34 1 -0.000182422 -0.000120840 0.000141236 35 1 -0.001416808 0.001477838 0.000741492 36 6 -0.002217912 -0.000106881 -0.000334758 37 6 0.000906467 0.000988574 0.002476281 38 6 0.000110559 -0.000843594 -0.000593018 39 6 -0.000018682 -0.000069100 -0.000322552 40 6 -0.000026550 0.000171140 0.000807775 41 6 -0.000756673 -0.000275235 -0.001243496 42 1 0.000080025 0.000133355 -0.000295251 43 1 -0.000114673 -0.000103775 -0.000073815 44 1 0.000053298 -0.000027729 0.000002629 45 1 0.000019824 -0.000055821 -0.000035023 46 1 0.000597830 -0.001619579 -0.000564879 ------------------------------------------------------------------- Cartesian Forces: Max 0.003734350 RMS 0.001014797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004421449 RMS 0.000829392 Search for a saddle point. Step number 32 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02643 0.00004 0.00761 0.00802 0.01148 Eigenvalues --- 0.01180 0.01206 0.01359 0.01549 0.01739 Eigenvalues --- 0.01777 0.01881 0.01937 0.02054 0.02108 Eigenvalues --- 0.02115 0.02123 0.02129 0.02138 0.02150 Eigenvalues --- 0.02151 0.02152 0.02158 0.02160 0.02163 Eigenvalues --- 0.02171 0.02191 0.02291 0.02300 0.02388 Eigenvalues --- 0.02505 0.02868 0.03987 0.04633 0.04888 Eigenvalues --- 0.05390 0.05818 0.06432 0.06916 0.07470 Eigenvalues --- 0.07851 0.08755 0.09432 0.10163 0.10172 Eigenvalues --- 0.10637 0.10644 0.14214 0.15460 0.15891 Eigenvalues --- 0.15996 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16007 0.16013 0.16022 0.16034 0.16054 Eigenvalues --- 0.16093 0.18418 0.19904 0.21326 0.22001 Eigenvalues --- 0.22010 0.22025 0.22027 0.23424 0.23506 Eigenvalues --- 0.23658 0.24874 0.24912 0.25007 0.25016 Eigenvalues --- 0.25064 0.25349 0.26844 0.30015 0.31430 Eigenvalues --- 0.31462 0.32494 0.33353 0.34423 0.34444 Eigenvalues --- 0.34445 0.34453 0.34455 0.34500 0.34755 Eigenvalues --- 0.34762 0.34777 0.34778 0.34881 0.34973 Eigenvalues --- 0.35149 0.35154 0.35175 0.35181 0.35182 Eigenvalues --- 0.35188 0.35244 0.35277 0.35541 0.36717 Eigenvalues --- 0.37809 0.39798 0.40047 0.41580 0.41748 Eigenvalues --- 0.42018 0.42070 0.44998 0.45344 0.45707 Eigenvalues --- 0.45935 0.46394 0.46410 0.46462 0.46736 Eigenvalues --- 0.47793 0.54202 0.55218 0.60255 0.65248 Eigenvalues --- 0.96785 0.97838 Eigenvectors required to have negative eigenvalues: R9 R2 D14 D13 D5 1 0.56853 0.54130 -0.21244 -0.17268 0.16731 D25 D6 D28 D16 D40 1 -0.16323 0.13760 -0.12628 -0.12180 -0.10682 RFO step: Lambda0=3.298163301D-04 Lambda=-8.23552332D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05481157 RMS(Int)= 0.00251874 Iteration 2 RMS(Cart)= 0.00333859 RMS(Int)= 0.00004958 Iteration 3 RMS(Cart)= 0.00001496 RMS(Int)= 0.00004921 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004921 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64681 0.00160 0.00000 0.00714 0.00711 2.65392 R2 3.88921 0.00161 0.00000 -0.02070 -0.02066 3.86855 R3 2.05741 0.00011 0.00000 0.00041 0.00041 2.05782 R4 2.86029 -0.00191 0.00000 -0.00175 -0.00175 2.85854 R5 2.67726 0.00198 0.00000 -0.00209 -0.00210 2.67516 R6 2.05797 0.00024 0.00000 0.00045 0.00045 2.05841 R7 2.59558 0.00331 0.00000 0.01278 0.01281 2.60838 R8 2.06089 0.00018 0.00000 0.00034 0.00034 2.06123 R9 5.77430 0.00163 0.00000 -0.07671 -0.07674 5.69756 R10 2.06114 0.00028 0.00000 0.00051 0.00051 2.06165 R11 2.75927 0.00085 0.00000 0.00298 0.00298 2.76225 R12 2.36345 -0.00266 0.00000 0.00063 0.00064 2.36409 R13 2.68825 -0.00075 0.00000 0.00058 0.00058 2.68883 R14 2.79633 -0.00131 0.00000 -0.00282 -0.00282 2.79352 R15 2.29388 0.00082 0.00000 0.00070 0.00070 2.29458 R16 2.54831 0.00069 0.00000 0.00212 0.00212 2.55042 R17 2.71709 0.00034 0.00000 0.00016 0.00016 2.71726 R18 2.06009 0.00006 0.00000 0.00017 0.00017 2.06026 R19 2.06630 -0.00021 0.00000 -0.00041 -0.00041 2.06589 R20 2.06653 -0.00025 0.00000 -0.00047 -0.00047 2.06607 R21 2.31227 -0.00008 0.00000 -0.00029 -0.00029 2.31197 R22 2.56983 0.00016 0.00000 0.00009 0.00009 2.56992 R23 2.71129 0.00013 0.00000 0.00038 0.00038 2.71166 R24 2.06118 -0.00003 0.00000 -0.00005 -0.00005 2.06112 R25 2.06640 -0.00003 0.00000 -0.00007 -0.00007 2.06633 R26 2.06732 0.00012 0.00000 0.00022 0.00022 2.06754 R27 2.66226 -0.00022 0.00000 0.00022 0.00022 2.66247 R28 2.66174 0.00058 0.00000 0.00087 0.00087 2.66261 R29 2.62847 0.00014 0.00000 0.00002 0.00002 2.62850 R30 2.05109 -0.00050 0.00000 -0.00049 -0.00049 2.05060 R31 2.64074 -0.00012 0.00000 -0.00020 -0.00020 2.64054 R32 2.05299 -0.00015 0.00000 -0.00010 -0.00010 2.05290 R33 2.64052 -0.00024 0.00000 -0.00022 -0.00022 2.64029 R34 2.05377 0.00002 0.00000 0.00001 0.00001 2.05378 R35 2.63003 0.00008 0.00000 0.00016 0.00016 2.63019 R36 2.05331 0.00003 0.00000 0.00004 0.00004 2.05335 R37 2.05243 -0.00050 0.00000 -0.00082 -0.00082 2.05161 R38 2.64315 0.00002 0.00000 -0.00030 -0.00029 2.64286 R39 2.66216 0.00002 0.00000 -0.00048 -0.00048 2.66167 R40 2.64158 -0.00063 0.00000 -0.00079 -0.00079 2.64079 R41 2.04273 0.00151 0.00000 0.00132 0.00132 2.04405 R42 2.63220 0.00046 0.00000 0.00048 0.00048 2.63268 R43 2.05341 0.00002 0.00000 -0.00003 -0.00003 2.05338 R44 2.63795 0.00074 0.00000 0.00079 0.00079 2.63873 R45 2.05390 -0.00002 0.00000 -0.00004 -0.00004 2.05386 R46 2.63217 -0.00010 0.00000 -0.00019 -0.00019 2.63198 R47 2.05446 0.00001 0.00000 -0.00000 -0.00000 2.05446 R48 2.05571 -0.00021 0.00000 0.00016 0.00016 2.05587 A1 1.71755 -0.00170 0.00000 -0.00286 -0.00280 1.71475 A2 1.94039 -0.00074 0.00000 0.00124 0.00125 1.94164 A3 2.25745 0.00264 0.00000 0.00596 0.00591 2.26337 A4 1.66247 0.00194 0.00000 0.01648 0.01647 1.67894 A5 1.85087 -0.00146 0.00000 -0.00871 -0.00871 1.84216 A6 1.91815 -0.00102 0.00000 -0.00834 -0.00830 1.90984 A7 2.26744 0.00043 0.00000 -0.00163 -0.00165 2.26579 A8 1.97254 -0.00018 0.00000 0.00176 0.00176 1.97430 A9 1.96874 -0.00020 0.00000 0.00069 0.00071 1.96944 A10 2.31052 0.00009 0.00000 -0.00432 -0.00426 2.30626 A11 1.96457 -0.00082 0.00000 -0.00122 -0.00127 1.96330 A12 1.98157 0.00076 0.00000 0.00433 0.00429 1.98586 A13 1.35188 -0.00081 0.00000 0.01072 0.01070 1.36258 A14 1.99172 0.00026 0.00000 0.00173 0.00168 1.99340 A15 2.29982 -0.00027 0.00000 -0.00412 -0.00414 2.29569 A16 1.72860 -0.00013 0.00000 -0.00610 -0.00608 1.72252 A17 1.81286 0.00123 0.00000 0.00566 0.00570 1.81856 A18 1.97566 -0.00006 0.00000 0.00005 0.00003 1.97569 A19 1.83042 -0.00008 0.00000 0.00760 0.00768 1.83810 A20 1.45516 -0.00087 0.00000 0.01148 0.01164 1.46680 A21 2.98804 0.00103 0.00000 -0.01861 -0.01874 2.96930 A22 2.06090 0.00193 0.00000 0.00241 0.00237 2.06327 A23 1.79977 -0.00133 0.00000 0.00112 0.00110 1.80087 A24 2.42120 -0.00060 0.00000 -0.00285 -0.00287 2.41832 A25 2.20842 -0.00281 0.00000 -0.00779 -0.00780 2.20063 A26 1.92804 -0.00161 0.00000 -0.00421 -0.00422 1.92382 A27 2.14671 0.00442 0.00000 0.01198 0.01198 2.15868 A28 2.00031 0.00199 0.00000 0.00524 0.00524 2.00556 A29 1.83957 -0.00057 0.00000 -0.00251 -0.00251 1.83706 A30 1.92917 0.00035 0.00000 0.00177 0.00177 1.93094 A31 1.93073 -0.00020 0.00000 -0.00086 -0.00086 1.92987 A32 1.93102 0.00013 0.00000 0.00072 0.00072 1.93174 A33 1.93039 0.00026 0.00000 0.00076 0.00076 1.93115 A34 1.90267 0.00002 0.00000 0.00008 0.00008 1.90275 A35 2.16817 0.00056 0.00000 0.00141 0.00140 2.16957 A36 1.95283 -0.00003 0.00000 0.00053 0.00053 1.95336 A37 2.16195 -0.00052 0.00000 -0.00179 -0.00180 2.16015 A38 2.00319 0.00005 0.00000 0.00021 0.00021 2.00341 A39 1.83795 0.00013 0.00000 0.00061 0.00061 1.83856 A40 1.93528 -0.00009 0.00000 -0.00032 -0.00032 1.93496 A41 1.93666 0.00004 0.00000 0.00007 0.00007 1.93672 A42 1.92905 0.00000 0.00000 -0.00004 -0.00004 1.92901 A43 1.92637 -0.00010 0.00000 -0.00035 -0.00035 1.92602 A44 1.89842 0.00001 0.00000 0.00002 0.00002 1.89845 A45 2.11634 -0.00018 0.00000 -0.00078 -0.00078 2.11556 A46 2.09067 0.00046 0.00000 0.00162 0.00162 2.09228 A47 2.06893 -0.00029 0.00000 -0.00115 -0.00115 2.06778 A48 2.10588 0.00007 0.00000 0.00062 0.00062 2.10650 A49 2.08062 -0.00012 0.00000 -0.00025 -0.00025 2.08038 A50 2.09635 0.00004 0.00000 -0.00036 -0.00036 2.09599 A51 2.09734 0.00014 0.00000 0.00014 0.00014 2.09748 A52 2.08831 -0.00004 0.00000 0.00007 0.00007 2.08838 A53 2.09753 -0.00011 0.00000 -0.00021 -0.00021 2.09733 A54 2.09113 -0.00001 0.00000 -0.00017 -0.00017 2.09096 A55 2.09576 0.00003 0.00000 0.00015 0.00015 2.09591 A56 2.09625 -0.00002 0.00000 0.00000 -0.00000 2.09625 A57 2.09729 -0.00004 0.00000 0.00002 0.00002 2.09731 A58 2.09765 -0.00006 0.00000 -0.00032 -0.00032 2.09733 A59 2.08821 0.00010 0.00000 0.00029 0.00029 2.08850 A60 2.10520 0.00013 0.00000 0.00054 0.00054 2.10574 A61 2.08525 0.00000 0.00000 -0.00000 -0.00001 2.08525 A62 2.09213 -0.00013 0.00000 -0.00048 -0.00048 2.09165 A63 2.23290 -0.00430 0.00000 -0.00576 -0.00577 2.22713 A64 1.98880 0.00324 0.00000 0.00428 0.00428 1.99308 A65 2.05804 0.00103 0.00000 0.00199 0.00198 2.06002 A66 2.10499 -0.00020 0.00000 -0.00021 -0.00025 2.10474 A67 2.10266 -0.00028 0.00000 -0.00094 -0.00098 2.10167 A68 2.07471 0.00051 0.00000 0.00182 0.00178 2.07648 A69 2.10983 -0.00034 0.00000 -0.00092 -0.00092 2.10891 A70 2.07705 0.00012 0.00000 0.00036 0.00036 2.07741 A71 2.09631 0.00022 0.00000 0.00055 0.00056 2.09686 A72 2.07990 0.00034 0.00000 0.00086 0.00085 2.08075 A73 2.10229 -0.00023 0.00000 -0.00057 -0.00057 2.10173 A74 2.10100 -0.00011 0.00000 -0.00029 -0.00029 2.10071 A75 2.09367 -0.00001 0.00000 0.00004 0.00002 2.09369 A76 2.10023 0.00011 0.00000 0.00041 0.00040 2.10064 A77 2.08928 -0.00010 0.00000 -0.00043 -0.00044 2.08884 A78 2.11977 -0.00082 0.00000 -0.00155 -0.00156 2.11822 A79 2.07675 0.00059 0.00000 0.00129 0.00130 2.07805 A80 2.08665 0.00023 0.00000 0.00025 0.00025 2.08691 D1 1.10754 -0.00098 0.00000 -0.01297 -0.01298 1.09456 D2 -1.59313 -0.00104 0.00000 -0.01561 -0.01562 -1.60875 D3 2.83549 0.00028 0.00000 0.00412 0.00412 2.83961 D4 0.13482 0.00022 0.00000 0.00148 0.00149 0.13630 D5 -0.96675 0.00121 0.00000 -0.00128 -0.00127 -0.96802 D6 2.61576 0.00115 0.00000 -0.00392 -0.00391 2.61186 D7 -1.00965 -0.00059 0.00000 0.00020 0.00018 -1.00946 D8 2.08691 -0.00065 0.00000 0.01181 0.01186 2.09877 D9 -2.97056 0.00005 0.00000 -0.00387 -0.00391 -2.97447 D10 0.12600 -0.00000 0.00000 0.00774 0.00776 0.13376 D11 1.34972 0.00078 0.00000 0.00114 0.00116 1.35087 D12 -1.83691 0.00073 0.00000 0.01275 0.01283 -1.82408 D13 1.79335 -0.00162 0.00000 -0.01714 -0.01714 1.77621 D14 -1.44020 -0.00186 0.00000 -0.01013 -0.01013 -1.45033 D15 -0.22475 0.00054 0.00000 -0.00805 -0.00805 -0.23279 D16 2.82489 0.00030 0.00000 -0.00104 -0.00104 2.82385 D17 -2.00245 -0.00064 0.00000 -0.01979 -0.01979 -2.02224 D18 1.04718 -0.00088 0.00000 -0.01277 -0.01278 1.03440 D19 0.30619 0.00030 0.00000 -0.00593 -0.00592 0.30027 D20 -2.56840 0.00008 0.00000 -0.00066 -0.00063 -2.56904 D21 3.00762 0.00036 0.00000 -0.00308 -0.00308 3.00454 D22 0.13303 0.00014 0.00000 0.00220 0.00221 0.13524 D23 -1.04713 -0.00027 0.00000 0.00705 0.00713 -1.03999 D24 -2.69478 0.00027 0.00000 0.00953 0.00956 -2.68523 D25 0.65459 0.00071 0.00000 0.02445 0.02446 0.67905 D26 1.82548 -0.00023 0.00000 0.00108 0.00113 1.82661 D27 0.17782 0.00031 0.00000 0.00355 0.00355 0.18137 D28 -2.75599 0.00075 0.00000 0.01847 0.01846 -2.73754 D29 0.65464 -0.00040 0.00000 -0.00376 -0.00391 0.65073 D30 -2.54132 0.00002 0.00000 -0.00588 -0.00550 -2.54682 D31 2.62439 -0.00018 0.00000 -0.00008 -0.00033 2.62406 D32 -0.57157 0.00024 0.00000 -0.00219 -0.00192 -0.57349 D33 -1.62110 0.00008 0.00000 -0.00049 -0.00076 -1.62186 D34 1.46612 0.00050 0.00000 -0.00261 -0.00235 1.46377 D35 0.51045 -0.00000 0.00000 -0.02090 -0.02087 0.48958 D36 -2.76212 -0.00018 0.00000 -0.02378 -0.02375 -2.78587 D37 2.00176 -0.00007 0.00000 -0.00217 -0.00220 1.99956 D38 -1.27081 -0.00024 0.00000 -0.00505 -0.00508 -1.27589 D39 -2.42484 0.00040 0.00000 -0.00625 -0.00625 -2.43109 D40 0.58578 0.00023 0.00000 -0.00913 -0.00912 0.57665 D41 0.23473 0.00093 0.00000 0.00303 0.00313 0.23786 D42 -2.84036 0.00098 0.00000 -0.01436 -0.01429 -2.85465 D43 -2.54619 0.00048 0.00000 -0.02717 -0.02711 -2.57329 D44 0.66191 0.00053 0.00000 -0.04456 -0.04453 0.61738 D45 -1.62700 0.00039 0.00000 0.00342 0.00346 -1.62354 D46 1.53708 -0.00044 0.00000 -0.00375 -0.00372 1.53336 D47 1.16409 0.00079 0.00000 0.03392 0.03389 1.19797 D48 -1.95502 -0.00005 0.00000 0.02675 0.02671 -1.92831 D49 -0.57138 0.00001 0.00000 0.12742 0.12743 -0.44395 D50 2.57575 0.00084 0.00000 0.13232 0.13231 2.70806 D51 2.50997 0.00004 0.00000 0.14324 0.14325 2.65323 D52 -0.62608 0.00087 0.00000 0.14813 0.14813 -0.47795 D53 3.11763 -0.00034 0.00000 0.00391 0.00389 3.12152 D54 -0.01866 0.00048 0.00000 0.00868 0.00870 -0.00996 D55 3.14125 -0.00009 0.00000 0.00206 0.00206 -3.13988 D56 -1.05494 -0.00008 0.00000 0.00238 0.00238 -1.05256 D57 1.05418 0.00004 0.00000 0.00308 0.00308 1.05726 D58 3.07241 0.00064 0.00000 0.00946 0.00945 3.08187 D59 -0.04679 -0.00021 0.00000 0.00227 0.00227 -0.04452 D60 -3.09032 0.00002 0.00000 0.00012 0.00012 -3.09020 D61 -1.00340 0.00005 0.00000 0.00028 0.00028 -1.00312 D62 1.10841 0.00004 0.00000 0.00014 0.00014 1.10854 D63 3.03166 -0.00019 0.00000 -0.00202 -0.00202 3.02965 D64 -0.08242 -0.00007 0.00000 -0.00258 -0.00258 -0.08500 D65 0.01946 -0.00007 0.00000 0.00062 0.00062 0.02008 D66 -3.09463 0.00005 0.00000 0.00006 0.00006 -3.09457 D67 -3.05256 0.00022 0.00000 0.00250 0.00250 -3.05006 D68 0.12635 0.00016 0.00000 0.00079 0.00079 0.12714 D69 -0.03840 0.00005 0.00000 -0.00028 -0.00028 -0.03867 D70 3.14051 -0.00001 0.00000 -0.00199 -0.00199 3.13852 D71 0.00533 0.00004 0.00000 -0.00023 -0.00023 0.00510 D72 -3.13543 0.00007 0.00000 -0.00009 -0.00009 -3.13552 D73 3.11917 -0.00008 0.00000 0.00034 0.00034 3.11950 D74 -0.02159 -0.00006 0.00000 0.00048 0.00048 -0.02111 D75 -0.01174 0.00000 0.00000 -0.00053 -0.00053 -0.01227 D76 3.13953 0.00006 0.00000 0.00175 0.00175 3.14128 D77 3.12902 -0.00002 0.00000 -0.00067 -0.00067 3.12834 D78 -0.00290 0.00003 0.00000 0.00161 0.00161 -0.00129 D79 -0.00715 -0.00002 0.00000 0.00088 0.00088 -0.00627 D80 -3.13990 0.00005 0.00000 0.00228 0.00228 -3.13762 D81 3.12477 -0.00008 0.00000 -0.00141 -0.00141 3.12336 D82 -0.00798 -0.00001 0.00000 -0.00001 -0.00001 -0.00799 D83 0.03258 -0.00001 0.00000 -0.00045 -0.00045 0.03213 D84 3.13671 0.00006 0.00000 0.00128 0.00128 3.13799 D85 -3.11781 -0.00007 0.00000 -0.00185 -0.00185 -3.11965 D86 -0.01367 -0.00001 0.00000 -0.00012 -0.00012 -0.01379 D87 3.06744 -0.00040 0.00000 -0.00469 -0.00471 3.06273 D88 -0.11849 0.00038 0.00000 0.01335 0.01333 -0.10517 D89 0.02096 -0.00024 0.00000 -0.01203 -0.01204 0.00892 D90 3.11821 0.00054 0.00000 0.00602 0.00600 3.12421 D91 -3.07187 0.00039 0.00000 -0.00320 -0.00323 -3.07511 D92 0.06568 0.00034 0.00000 -0.00440 -0.00442 0.06126 D93 -0.01233 -0.00014 0.00000 0.00260 0.00260 -0.00973 D94 3.12522 -0.00020 0.00000 0.00140 0.00141 3.12663 D95 -0.01913 0.00041 0.00000 0.01238 0.01237 -0.00675 D96 3.12297 0.00034 0.00000 0.01030 0.01030 3.13327 D97 -3.11708 -0.00033 0.00000 -0.00531 -0.00534 -3.12242 D98 0.02501 -0.00041 0.00000 -0.00740 -0.00742 0.01760 D99 0.00774 -0.00017 0.00000 -0.00278 -0.00279 0.00495 D100 -3.13203 -0.00012 0.00000 -0.00326 -0.00326 -3.13530 D101 -3.13436 -0.00010 0.00000 -0.00068 -0.00069 -3.13505 D102 0.00905 -0.00005 0.00000 -0.00116 -0.00116 0.00789 D103 0.00101 -0.00021 0.00000 -0.00665 -0.00665 -0.00564 D104 3.14073 0.00017 0.00000 0.00183 0.00183 -3.14063 D105 3.14079 -0.00026 0.00000 -0.00617 -0.00618 3.13461 D106 -0.00268 0.00012 0.00000 0.00231 0.00230 -0.00037 D107 0.00146 0.00037 0.00000 0.00676 0.00676 0.00821 D108 -3.13608 0.00042 0.00000 0.00796 0.00795 -3.12813 D109 -3.13828 -0.00001 0.00000 -0.00167 -0.00167 -3.13994 D110 0.00738 0.00005 0.00000 -0.00047 -0.00048 0.00690 Item Value Threshold Converged? Maximum Force 0.004421 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.351290 0.001800 NO RMS Displacement 0.055105 0.001200 NO Predicted change in Energy=-2.796104D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210783 -0.208877 -0.225363 2 6 0 0.097751 -0.575748 1.125547 3 6 0 1.074618 -0.574291 2.150119 4 6 0 2.303745 0.044634 2.256899 5 6 0 2.675389 -1.658995 -0.202748 6 6 0 1.576753 -1.621256 -0.799935 7 6 0 0.864667 -2.367903 -1.858577 8 8 0 -0.339614 -2.471419 -1.974210 9 8 0 1.749645 -2.947016 -2.696986 10 6 0 1.162563 -3.724040 -3.754886 11 1 0 2.005351 -4.114190 -4.325955 12 1 0 0.562382 -4.540926 -3.345474 13 1 0 0.527141 -3.096391 -4.385468 14 6 0 4.015577 -1.774750 0.260992 15 8 0 4.931124 -1.041140 -0.086000 16 8 0 4.165675 -2.813760 1.125500 17 6 0 5.511163 -3.034808 1.572581 18 1 0 5.462954 -3.921951 2.205255 19 1 0 6.180379 -3.204549 0.724650 20 1 0 5.879007 -2.178369 2.145507 21 1 0 3.005592 -0.465407 2.918341 22 6 0 2.759764 1.371316 1.846310 23 6 0 1.867889 2.459520 1.772636 24 6 0 2.334392 3.743350 1.510199 25 6 0 3.698971 3.967523 1.309806 26 6 0 4.596956 2.900009 1.388292 27 6 0 4.136104 1.617819 1.672562 28 1 0 4.838094 0.791565 1.728983 29 1 0 5.659746 3.068224 1.237133 30 1 0 4.061849 4.971192 1.104559 31 1 0 1.632417 4.571074 1.462731 32 1 0 0.810553 2.290187 1.948358 33 1 0 0.921506 -1.375987 2.873711 34 1 0 -0.707322 -1.285927 1.309940 35 1 0 -0.618381 -0.601898 -0.811738 36 6 0 0.688484 1.089601 -0.836870 37 6 0 1.937318 1.355654 -1.407436 38 6 0 2.192910 2.586812 -2.017176 39 6 0 1.209348 3.571625 -2.077412 40 6 0 -0.043081 3.319491 -1.513796 41 6 0 -0.298323 2.092191 -0.906811 42 1 0 -1.280332 1.897806 -0.480849 43 1 0 -0.824439 4.074497 -1.551062 44 1 0 1.413528 4.524621 -2.558413 45 1 0 3.174711 2.769309 -2.445511 46 1 0 2.728363 0.619344 -1.361698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404396 0.000000 3 C 2.553948 1.415634 0.000000 4 C 3.256743 2.555629 1.380298 0.000000 5 C 2.859657 3.095482 3.045493 3.015018 0.000000 6 C 2.047149 2.643485 3.170346 3.556394 1.251023 7 C 2.785022 3.564403 4.396676 4.982812 2.554023 8 O 2.912130 3.659692 4.754918 5.587500 3.590036 9 O 3.996801 4.792016 5.438741 5.813602 2.955879 10 C 5.071468 5.904590 6.693111 7.186568 4.378441 11 H 5.940270 6.773358 7.438863 7.792228 4.845387 12 H 5.350268 5.994042 6.796919 7.446226 4.758892 13 H 5.073884 6.075303 7.026708 7.559325 4.916933 14 C 4.143062 4.187412 3.695827 3.197526 1.422870 15 O 4.795175 5.004591 4.482277 3.683911 2.341734 16 O 4.924572 4.642919 3.952175 3.594059 2.306225 17 C 6.269969 5.962537 5.105940 4.498753 3.617494 18 H 6.876054 6.414690 5.519725 5.071200 4.323189 19 H 6.746307 6.638500 5.917686 5.285193 3.941289 20 H 6.452030 6.085363 5.065100 4.211490 4.005898 21 H 4.214218 3.417869 2.081028 1.090980 3.357809 22 C 3.645016 3.375926 2.591795 1.461719 3.659036 23 C 3.722679 3.572809 3.158446 2.501231 4.638573 24 C 4.810611 4.879050 4.542967 3.773460 5.677657 25 C 5.653893 5.800349 5.312384 4.269976 5.915508 26 C 5.613160 5.691465 5.005797 3.763836 5.196955 27 C 4.727270 4.628094 3.795537 2.484734 4.048208 28 H 5.121753 4.970366 4.025751 2.694351 3.796594 29 H 6.524529 6.650321 5.926622 4.630849 5.772888 30 H 6.590335 6.817849 6.385071 5.356286 6.898602 31 H 5.264848 5.381326 5.220960 4.644356 6.532638 32 H 3.366023 3.065729 2.883691 2.714282 4.868358 33 H 3.386965 2.091658 1.090754 2.075863 3.552576 34 H 2.088088 1.089265 2.094669 3.425441 3.724264 35 H 1.088951 2.065575 3.411687 4.286415 3.512442 36 C 1.512674 2.640725 3.440892 3.643134 3.450316 37 C 2.612657 3.678359 4.138253 3.909014 3.329284 38 C 3.867208 4.926275 5.348785 4.974200 4.642393 39 C 4.326593 5.356799 5.922735 5.694174 5.746567 40 C 3.764822 4.707319 5.462148 5.518190 5.821877 41 C 2.453257 3.377166 4.282512 4.579553 4.838395 42 H 2.593609 3.255470 4.310342 4.875973 5.326903 43 H 4.601788 5.444212 6.238300 6.365995 6.851254 44 H 5.412552 6.427798 6.948671 6.637017 6.736361 45 H 4.752212 5.780099 6.058866 5.504098 4.988906 46 H 2.883646 3.812447 4.061095 3.688473 2.556717 6 7 8 9 10 6 C 0.000000 7 C 1.478266 0.000000 8 O 2.402949 1.214241 0.000000 9 O 2.320848 1.349625 2.261328 0.000000 10 C 3.650341 2.350285 2.645071 1.437910 0.000000 11 H 4.339497 3.230887 3.705167 2.020204 1.090243 12 H 4.004147 2.650333 2.641367 2.090617 1.093223 13 H 4.016685 2.651377 2.637427 2.089929 1.093315 14 C 2.664018 3.843519 4.944611 3.906186 5.297802 15 O 3.478224 4.630162 5.778557 4.535573 5.904298 16 O 3.439750 4.472153 5.479328 4.523975 5.802194 17 C 4.806927 5.814424 6.865037 5.690863 6.911387 18 H 5.424659 6.330406 7.296696 6.226647 7.352266 19 H 5.101427 5.969073 7.094480 5.604045 6.746451 20 H 5.243606 6.419674 7.465200 6.410319 7.710291 21 H 4.147667 5.569739 6.257119 6.266392 7.651627 22 C 4.166247 5.594581 6.242527 6.349005 7.738676 23 C 4.832764 6.123412 6.574655 7.015848 8.323905 24 C 5.889798 7.131350 7.610175 7.924855 9.211743 25 C 6.339500 7.629518 8.279789 8.225879 9.552204 26 C 5.861041 7.226550 8.032956 7.680128 9.062305 27 C 4.811977 6.249577 7.074805 6.754691 8.175243 28 H 4.780531 6.216184 7.153277 6.565417 7.998315 29 H 6.543064 7.882111 8.774548 8.182254 9.554044 30 H 7.298162 8.536069 9.178462 9.082734 10.374350 31 H 6.593004 7.731101 8.080729 8.592942 9.810872 32 H 4.841442 6.016102 6.275534 7.063244 8.295893 33 H 3.739676 4.835460 5.127644 5.846932 7.036317 34 H 3.127462 3.698827 3.510875 4.985114 5.923962 35 H 2.420298 2.532603 2.219045 3.829006 4.645606 36 C 2.852916 3.609607 3.877034 4.569504 5.648957 37 C 3.059584 3.901152 4.489114 4.495679 5.649253 38 C 4.423704 5.132113 5.656963 5.593020 6.626319 39 C 5.360311 5.953544 6.239255 6.570271 7.486176 40 C 5.248279 5.769691 5.816747 6.624418 7.489152 41 C 4.161372 4.706468 4.686958 5.726474 6.638845 42 H 4.544067 4.969449 4.712240 6.128974 6.949259 43 H 6.226677 6.667246 6.577471 7.565758 8.343992 44 H 6.394582 6.949670 7.235978 7.480477 8.338762 45 H 4.953629 5.663192 6.327546 5.896645 6.922917 46 H 2.581099 3.555826 4.397781 3.931896 5.200392 11 12 13 14 15 11 H 0.000000 12 H 1.795997 0.000000 13 H 1.795706 1.780312 0.000000 14 C 5.527574 5.708142 5.958651 0.000000 15 O 5.998417 6.477544 6.488802 1.223444 0.000000 16 O 6.006370 5.996368 6.609809 1.359942 2.279436 17 C 6.946115 7.137653 7.768051 2.354737 2.657451 18 H 7.392475 7.430298 8.275351 3.238136 3.719108 19 H 6.615658 7.064963 7.621293 2.635464 2.626429 20 H 7.786684 7.999941 8.493461 2.680798 2.677947 21 H 8.172755 7.862220 8.149259 3.129848 3.614582 22 C 8.291971 8.169315 7.986243 3.740058 3.777376 23 C 8.968019 8.769586 8.401667 4.982637 5.009247 24 C 9.793360 9.764568 9.209077 5.902231 5.672936 25 C 9.997211 10.193307 9.612260 5.845849 5.343517 26 C 9.411059 9.698136 9.265879 4.843777 4.221121 27 C 8.566110 8.711045 8.482224 3.676491 3.285523 28 H 8.291752 8.512772 8.431313 3.068795 2.581012 29 H 9.792325 10.241218 9.795905 5.206778 4.378177 30 H 10.782571 11.069302 10.378847 6.798639 6.190413 31 H 10.444222 10.358202 9.706343 6.884265 6.691560 32 H 9.044921 8.645829 8.319430 5.444548 5.675866 33 H 7.778668 6.987422 7.470676 4.069225 4.994903 34 H 6.864473 5.820657 6.102406 4.862615 5.813832 35 H 5.618709 4.830110 4.506248 4.898970 5.613968 36 C 6.402132 6.165373 5.490092 4.525413 4.806647 37 C 6.200127 6.357365 5.538771 4.111234 4.056315 38 C 7.090068 7.431530 6.378275 5.247418 4.938551 39 C 8.047442 8.236505 7.089074 6.475089 6.252594 40 C 8.207553 8.093688 7.052319 6.750842 6.767305 41 C 7.450948 7.119419 6.301097 5.909884 6.151309 42 H 7.856504 7.284156 6.592042 6.487268 6.882985 43 H 9.097381 8.908911 7.828299 7.805318 7.838536 44 H 8.837620 9.139368 7.886929 7.375756 7.033064 45 H 7.230908 7.814968 6.721570 5.355435 4.813709 46 H 5.631689 5.937611 5.272121 3.165712 3.039205 16 17 18 19 20 16 O 0.000000 17 C 1.434950 0.000000 18 H 2.019132 1.090699 0.000000 19 H 2.091036 1.093457 1.794869 0.000000 20 H 2.092760 1.094094 1.793529 1.778400 0.000000 21 H 3.174087 3.832855 4.300560 4.732277 3.433369 22 C 4.473367 5.201831 5.954389 5.822136 4.734919 23 C 5.788444 6.595536 7.337222 7.195660 6.143136 24 C 6.818891 7.485932 8.308299 7.980100 6.930704 25 C 6.799821 7.237798 8.133711 7.611728 6.574416 26 C 5.736045 6.007644 6.925065 6.341394 5.292160 27 C 4.465316 4.852599 5.721307 5.322859 4.203860 28 H 3.716814 3.888266 4.778548 4.333514 3.174508 29 H 6.069797 6.114049 7.059641 6.315170 5.329161 30 H 7.785673 8.149576 9.069875 8.454303 7.449958 31 H 7.814530 8.538511 9.346434 9.038198 8.003417 32 H 6.163133 7.112841 7.765404 7.779757 6.759888 33 H 3.955763 5.050701 5.249145 5.968069 5.074536 34 H 5.110224 6.465069 6.769234 7.173849 6.698833 35 H 5.615373 7.012513 7.556960 7.440257 7.310719 36 C 5.583724 6.787815 7.560803 7.144157 6.820244 37 C 5.363334 6.397579 7.303065 6.583677 6.375707 38 C 6.552434 7.449816 8.419389 7.547011 7.322718 39 C 7.731213 8.687520 9.622270 8.858850 8.526500 40 C 7.892799 8.986237 9.827830 9.290059 8.870631 41 C 6.937284 8.135332 8.890847 8.525884 8.106401 42 H 7.378224 8.641276 9.303581 9.118632 8.646912 43 H 8.917023 10.021936 10.843635 10.355233 9.884288 44 H 8.660101 9.539427 10.508804 9.656160 9.327242 45 H 6.701103 7.435848 8.463961 7.400739 7.271188 46 H 4.476407 5.450394 6.389405 5.558005 5.482175 21 22 23 24 25 21 H 0.000000 22 C 2.140849 0.000000 23 C 3.340989 1.408920 0.000000 24 C 4.488542 2.433199 1.390941 0.000000 25 C 4.766448 2.812514 2.416846 1.397314 0.000000 26 C 4.024862 2.433507 2.790977 2.417701 1.397184 27 C 2.677659 1.408993 2.421419 2.791130 2.417392 28 H 2.520440 2.160864 3.406772 3.876780 3.400002 29 H 4.728377 3.414745 3.877559 3.404165 2.158393 30 H 5.827701 3.899324 3.401218 2.157834 1.086812 31 H 5.419460 3.414161 2.147126 1.086347 2.158310 32 H 3.654088 2.157350 1.085132 2.150755 3.400611 33 H 2.274766 3.461563 4.101112 5.482975 6.221993 34 H 4.128672 4.401059 4.568826 5.880966 6.856687 35 H 5.202432 4.729763 4.715168 5.743817 6.634763 36 C 4.678530 3.401326 3.174460 3.906421 4.685475 37 C 4.813504 3.356118 3.366927 3.790956 4.160370 38 C 5.859678 4.089656 3.805853 3.714831 3.904279 39 C 6.669458 4.758229 4.061197 3.763797 4.222346 40 C 6.577515 4.789743 3.897691 3.869959 4.732401 41 C 5.664711 4.177468 3.465089 3.936934 4.940508 42 H 5.958893 4.692040 3.912162 4.520678 5.681868 43 H 7.433399 5.629906 4.572062 4.411257 5.353246 44 H 7.578250 5.581869 4.819654 4.244052 4.527330 45 H 6.266011 4.532802 4.426795 4.159631 3.976552 46 H 4.424056 3.295112 3.735065 4.261738 4.391959 26 27 28 29 30 26 C 0.000000 27 C 1.391835 0.000000 28 H 2.149361 1.085666 0.000000 29 H 1.086586 2.148199 2.469859 0.000000 30 H 2.157926 3.401948 4.296713 2.488401 0.000000 31 H 3.403893 3.877394 4.963057 4.304512 2.488075 32 H 3.875874 3.404031 4.302915 4.962444 4.297756 33 H 5.830913 4.554039 4.620428 6.699277 7.299201 34 H 6.757482 5.658800 5.936600 7.713850 7.870116 35 H 6.656066 5.805516 6.178198 7.555299 7.525695 36 C 4.848203 4.296783 4.887913 5.738456 5.496862 37 C 4.156296 3.793386 4.309272 4.876793 4.888340 38 C 4.180280 4.281252 4.924796 4.779250 4.350107 39 C 4.892654 5.142525 5.948544 5.571863 4.496720 40 C 5.488900 5.523961 6.382154 6.336638 5.141434 41 C 5.466610 5.151925 5.917923 6.406849 5.598693 42 H 6.248248 5.835524 6.598656 7.244723 6.363813 43 H 6.277798 6.405779 7.321244 7.129605 5.633134 44 H 5.324477 5.810599 6.636649 5.878573 4.542069 45 H 4.091199 4.382776 4.909655 4.452708 4.270633 46 H 4.031813 3.490762 3.746055 4.619949 5.176793 31 32 33 34 35 31 H 0.000000 32 H 2.472597 0.000000 33 H 6.153356 3.782779 0.000000 34 H 6.308897 3.937019 2.259772 0.000000 35 H 6.082675 4.245485 4.068537 2.230992 0.000000 36 C 4.277829 3.035425 4.461147 3.492879 2.137685 37 C 4.320850 3.661189 5.178992 4.621278 3.273906 38 C 4.044898 4.210031 6.421917 5.871896 4.418632 39 C 3.702769 4.243577 7.005379 6.224435 4.728722 40 C 3.637783 3.711424 6.498319 5.442847 4.025065 41 C 3.935397 3.069332 5.273384 4.061151 2.714699 42 H 4.405448 3.229057 5.178694 3.697489 2.606949 43 H 3.919908 4.254751 7.234273 6.077269 4.738958 44 H 4.027364 5.066286 8.035373 7.295521 5.784525 45 H 4.571584 5.012473 7.110171 6.754150 5.331210 46 H 4.979423 4.174468 5.018443 4.750962 3.604800 36 37 38 39 40 36 C 0.000000 37 C 1.398541 0.000000 38 C 2.428593 1.397448 0.000000 39 C 2.823240 2.426795 1.393154 0.000000 40 C 2.442504 2.791048 2.406214 1.396357 0.000000 41 C 1.408498 2.406492 2.771968 2.414975 1.392784 42 H 2.157818 3.392014 3.859850 3.398410 2.149176 43 H 3.421785 3.878149 3.396302 2.160143 1.087172 44 H 3.910085 3.411958 2.157655 1.086855 2.159924 45 H 3.404478 2.146430 1.086604 2.154498 3.394846 46 H 2.158169 1.081664 2.141796 3.396412 3.872315 41 42 43 44 45 41 C 0.000000 42 H 1.087920 0.000000 43 H 2.149743 2.468031 0.000000 44 H 3.402197 4.298059 2.495169 0.000000 45 H 3.858504 4.946395 4.300786 2.489103 0.000000 46 H 3.396620 4.298836 4.959470 4.290933 2.448719 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.427180 1.440765 1.278550 2 6 0 -0.352928 0.602322 2.402751 3 6 0 0.025409 -0.758683 2.495203 4 6 0 0.711446 -1.589819 1.632771 5 6 0 -1.660780 -0.776235 -0.040834 6 6 0 -1.873214 0.422386 0.247672 7 6 0 -2.953810 1.421309 0.107180 8 8 0 -3.153213 2.367320 0.841811 9 8 0 -3.720134 1.132002 -0.965450 10 6 0 -4.822541 2.029451 -1.181946 11 1 0 -5.327530 1.654001 -2.072256 12 1 0 -5.498779 2.023265 -0.322992 13 1 0 -4.461987 3.048766 -1.344227 14 6 0 -1.551496 -2.092682 -0.569590 15 8 0 -0.917398 -2.381433 -1.575252 16 8 0 -2.253640 -2.995297 0.166430 17 6 0 -2.249060 -4.331598 -0.356408 18 1 0 -2.891457 -4.905454 0.312650 19 1 0 -2.642318 -4.352036 -1.376496 20 1 0 -1.236801 -4.746754 -0.360905 21 1 0 0.475612 -2.648599 1.749406 22 6 0 1.862346 -1.348503 0.764545 23 6 0 2.821607 -0.365971 1.079989 24 6 0 3.979401 -0.234364 0.320442 25 6 0 4.201618 -1.075674 -0.772856 26 6 0 3.263803 -2.060599 -1.093086 27 6 0 2.114780 -2.209468 -0.321862 28 1 0 1.387915 -2.974332 -0.577441 29 1 0 3.432389 -2.720457 -1.939747 30 1 0 5.106633 -0.971374 -1.365503 31 1 0 4.710493 0.525341 0.582172 32 1 0 2.660034 0.274406 1.940989 33 1 0 -0.512920 -1.288860 3.281880 34 1 0 -1.010382 0.914407 3.213217 35 1 0 -1.029638 2.324249 1.484257 36 6 0 0.634555 1.782584 0.256757 37 6 0 0.772995 1.266166 -1.035552 38 6 0 1.759594 1.756263 -1.895372 39 6 0 2.620267 2.773403 -1.488497 40 6 0 2.492615 3.300245 -0.201658 41 6 0 1.508816 2.812541 0.655156 42 1 0 1.406807 3.236279 1.651956 43 1 0 3.153804 4.094968 0.134778 44 1 0 3.381443 3.153587 -2.164755 45 1 0 1.849583 1.331189 -2.891325 46 1 0 0.132716 0.463626 -1.376093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2568344 0.1896517 0.1377589 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.3135870827 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.07D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999983 0.004691 -0.001945 0.002955 Ang= 0.67 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12129636 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.000439998 0.001676053 -0.002189892 2 6 0.001774768 -0.001858039 -0.000224435 3 6 0.001757581 0.000827058 0.000690545 4 6 -0.000662916 0.000161101 0.000235983 5 6 0.001472001 -0.002422493 -0.001683796 6 6 0.000739464 0.001744839 0.002147550 7 6 0.000254336 -0.000064239 -0.000688260 8 8 -0.000143209 -0.001101181 -0.000896435 9 8 -0.000710131 -0.000023839 0.000960299 10 6 -0.000135536 -0.000113641 -0.000260671 11 1 -0.000009239 0.000021918 0.000020559 12 1 0.000040155 -0.000020156 0.000018600 13 1 0.000004730 0.000025049 0.000047909 14 6 -0.001468691 0.000047552 -0.001030839 15 8 0.000271283 0.000540429 0.000240222 16 8 0.000038293 -0.000246901 0.000377735 17 6 -0.000102740 0.000023375 -0.000062079 18 1 -0.000000021 0.000014803 0.000020551 19 1 -0.000014139 0.000027541 0.000017496 20 1 0.000031455 0.000016585 0.000080040 21 1 -0.000047884 -0.000152727 -0.000105860 22 6 -0.001254255 -0.000074699 0.000766257 23 6 -0.000447323 -0.000201795 -0.000308655 24 6 0.000062868 0.000040162 -0.000034821 25 6 -0.000010855 -0.000023232 0.000022792 26 6 -0.000050204 -0.000071553 0.000060176 27 6 0.000398685 -0.000051389 0.000038017 28 1 -0.000120855 0.000151083 -0.000134232 29 1 0.000007407 0.000017747 0.000007835 30 1 0.000016452 0.000010681 0.000027992 31 1 0.000065229 -0.000075873 0.000005955 32 1 0.000317432 -0.000019170 0.000015205 33 1 -0.000228688 0.000220425 0.000235464 34 1 -0.000154393 0.000080212 -0.000007744 35 1 -0.000776481 0.000857285 0.001220800 36 6 -0.001322768 0.000404928 0.001129128 37 6 0.000763486 0.000645669 0.001175050 38 6 0.000047041 -0.000334133 -0.000176339 39 6 -0.000040259 0.000049515 -0.000060522 40 6 0.000057714 0.000055158 0.000168698 41 6 -0.000540394 -0.000336888 -0.001240911 42 1 0.000182782 0.000094027 -0.000206976 43 1 -0.000018420 -0.000003658 -0.000019160 44 1 0.000021217 0.000005076 -0.000006193 45 1 0.000038010 0.000033708 -0.000001667 46 1 0.000337012 -0.000596372 -0.000391373 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422493 RMS 0.000662670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001939822 RMS 0.000426937 Search for a saddle point. Step number 33 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01652 -0.00033 0.00758 0.00809 0.00912 Eigenvalues --- 0.01163 0.01192 0.01210 0.01553 0.01733 Eigenvalues --- 0.01779 0.01886 0.01911 0.02039 0.02104 Eigenvalues --- 0.02111 0.02123 0.02126 0.02138 0.02150 Eigenvalues --- 0.02150 0.02152 0.02158 0.02160 0.02162 Eigenvalues --- 0.02171 0.02190 0.02283 0.02296 0.02386 Eigenvalues --- 0.02506 0.02828 0.03987 0.04664 0.04898 Eigenvalues --- 0.05323 0.05832 0.06446 0.06934 0.07465 Eigenvalues --- 0.07867 0.08777 0.09420 0.10163 0.10172 Eigenvalues --- 0.10637 0.10644 0.14249 0.15459 0.15887 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16007 0.16013 0.16022 0.16035 0.16057 Eigenvalues --- 0.16102 0.18491 0.19925 0.21558 0.22001 Eigenvalues --- 0.22010 0.22026 0.22029 0.23475 0.23553 Eigenvalues --- 0.23678 0.24873 0.24918 0.25007 0.25016 Eigenvalues --- 0.25064 0.25357 0.26902 0.30043 0.31448 Eigenvalues --- 0.31485 0.32505 0.33367 0.34423 0.34444 Eigenvalues --- 0.34445 0.34452 0.34455 0.34506 0.34755 Eigenvalues --- 0.34762 0.34777 0.34778 0.34881 0.34980 Eigenvalues --- 0.35149 0.35154 0.35175 0.35181 0.35182 Eigenvalues --- 0.35188 0.35246 0.35288 0.35546 0.36724 Eigenvalues --- 0.37824 0.39798 0.40045 0.41579 0.41750 Eigenvalues --- 0.42021 0.42074 0.45002 0.45344 0.45707 Eigenvalues --- 0.45935 0.46394 0.46410 0.46462 0.46737 Eigenvalues --- 0.47803 0.54196 0.55218 0.60275 0.65277 Eigenvalues --- 0.96787 0.97839 Eigenvectors required to have negative eigenvalues: R2 R9 D14 D25 D13 1 -0.57792 -0.55300 0.20922 0.17340 0.17170 D5 D6 D28 A24 D16 1 -0.16421 -0.13932 0.13604 -0.12381 0.12023 RFO step: Lambda0=1.489940126D-04 Lambda=-7.84353138D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09593567 RMS(Int)= 0.02893524 Iteration 2 RMS(Cart)= 0.07382265 RMS(Int)= 0.00559986 Iteration 3 RMS(Cart)= 0.00976742 RMS(Int)= 0.00068741 Iteration 4 RMS(Cart)= 0.00013073 RMS(Int)= 0.00068562 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00068562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65392 0.00064 0.00000 0.01140 0.01074 2.66467 R2 3.86855 0.00080 0.00000 -0.00594 -0.00545 3.86310 R3 2.05782 -0.00038 0.00000 -0.00430 -0.00430 2.05352 R4 2.85854 -0.00028 0.00000 -0.00056 -0.00056 2.85798 R5 2.67516 0.00039 0.00000 -0.00894 -0.00918 2.66598 R6 2.05841 0.00006 0.00000 0.00033 0.00033 2.05874 R7 2.60838 -0.00180 0.00000 -0.01483 -0.01434 2.59404 R8 2.06123 0.00003 0.00000 -0.00024 -0.00024 2.06098 R9 5.69756 0.00100 0.00000 -0.16457 -0.16476 5.53280 R10 2.06165 -0.00002 0.00000 -0.00161 -0.00161 2.06005 R11 2.76225 -0.00072 0.00000 -0.01083 -0.01083 2.75141 R12 2.36409 -0.00039 0.00000 0.00706 0.00718 2.37127 R13 2.68883 -0.00132 0.00000 -0.00553 -0.00553 2.68331 R14 2.79352 0.00155 0.00000 0.01625 0.01625 2.80977 R15 2.29458 0.00032 0.00000 0.00109 0.00109 2.29567 R16 2.55042 -0.00097 0.00000 -0.00325 -0.00325 2.54717 R17 2.71726 0.00022 0.00000 -0.00037 -0.00037 2.71689 R18 2.06026 -0.00003 0.00000 -0.00019 -0.00019 2.06007 R19 2.06589 -0.00000 0.00000 0.00055 0.00055 2.06644 R20 2.06607 -0.00002 0.00000 0.00062 0.00062 2.06669 R21 2.31197 0.00046 0.00000 0.00088 0.00088 2.31285 R22 2.56992 0.00040 0.00000 0.00117 0.00117 2.57109 R23 2.71166 -0.00008 0.00000 -0.00032 -0.00032 2.71134 R24 2.06112 -0.00000 0.00000 0.00004 0.00004 2.06116 R25 2.06633 -0.00003 0.00000 -0.00020 -0.00020 2.06613 R26 2.06754 0.00007 0.00000 0.00021 0.00021 2.06775 R27 2.66247 -0.00016 0.00000 0.00041 0.00042 2.66289 R28 2.66261 0.00024 0.00000 0.00130 0.00130 2.66391 R29 2.62850 0.00003 0.00000 -0.00026 -0.00026 2.62823 R30 2.05060 -0.00030 0.00000 -0.00124 -0.00124 2.04937 R31 2.64054 -0.00001 0.00000 -0.00001 -0.00001 2.64053 R32 2.05290 -0.00010 0.00000 -0.00023 -0.00023 2.05267 R33 2.64029 -0.00004 0.00000 0.00084 0.00084 2.64113 R34 2.05378 0.00001 0.00000 -0.00003 -0.00003 2.05375 R35 2.63019 -0.00011 0.00000 -0.00135 -0.00135 2.62884 R36 2.05335 0.00001 0.00000 -0.00009 -0.00009 2.05326 R37 2.05161 -0.00020 0.00000 0.00008 0.00008 2.05169 R38 2.64286 0.00062 0.00000 0.00301 0.00300 2.64586 R39 2.66167 0.00008 0.00000 0.00016 0.00015 2.66182 R40 2.64079 -0.00019 0.00000 -0.00082 -0.00082 2.63997 R41 2.04405 0.00064 0.00000 0.00002 0.00002 2.04407 R42 2.63268 0.00013 0.00000 0.00043 0.00043 2.63311 R43 2.05338 0.00004 0.00000 0.00014 0.00014 2.05352 R44 2.63873 0.00016 0.00000 -0.00081 -0.00080 2.63793 R45 2.05386 0.00001 0.00000 0.00009 0.00009 2.05395 R46 2.63198 0.00008 0.00000 0.00036 0.00036 2.63234 R47 2.05446 0.00001 0.00000 -0.00001 -0.00001 2.05445 R48 2.05587 -0.00026 0.00000 -0.00026 -0.00026 2.05561 A1 1.71475 -0.00108 0.00000 -0.01056 -0.00993 1.70482 A2 1.94164 -0.00036 0.00000 -0.00412 -0.00373 1.93791 A3 2.26337 0.00047 0.00000 0.01867 0.01812 2.28149 A4 1.67894 0.00059 0.00000 0.01742 0.01728 1.69622 A5 1.84216 0.00039 0.00000 -0.00639 -0.00653 1.83563 A6 1.90984 0.00000 0.00000 -0.01366 -0.01357 1.89627 A7 2.26579 0.00074 0.00000 0.00992 0.00947 2.27526 A8 1.97430 -0.00041 0.00000 -0.00671 -0.00655 1.96775 A9 1.96944 -0.00017 0.00000 -0.00281 -0.00256 1.96688 A10 2.30626 -0.00016 0.00000 -0.01664 -0.01565 2.29061 A11 1.96330 0.00003 0.00000 0.00840 0.00768 1.97099 A12 1.98586 0.00017 0.00000 0.00273 0.00214 1.98800 A13 1.36258 -0.00017 0.00000 0.03238 0.03256 1.39514 A14 1.99340 0.00002 0.00000 0.00389 0.00345 1.99685 A15 2.29569 -0.00046 0.00000 -0.01160 -0.01117 2.28452 A16 1.72252 -0.00014 0.00000 -0.03656 -0.03641 1.68611 A17 1.81856 0.00042 0.00000 0.00764 0.00760 1.82617 A18 1.97569 0.00039 0.00000 0.00553 0.00548 1.98117 A19 1.83810 -0.00042 0.00000 0.02193 0.02286 1.86096 A20 1.46680 -0.00035 0.00000 0.04270 0.04386 1.51066 A21 2.96930 0.00083 0.00000 -0.06111 -0.06254 2.90676 A22 2.06327 0.00046 0.00000 -0.01404 -0.01526 2.04802 A23 1.80087 0.00148 0.00000 0.03160 0.03012 1.83099 A24 2.41832 -0.00194 0.00000 -0.01420 -0.01546 2.40286 A25 2.20063 0.00182 0.00000 0.03709 0.03709 2.23772 A26 1.92382 -0.00059 0.00000 -0.00371 -0.00371 1.92011 A27 2.15868 -0.00124 0.00000 -0.03341 -0.03341 2.12527 A28 2.00556 -0.00005 0.00000 -0.00864 -0.00864 1.99692 A29 1.83706 -0.00002 0.00000 0.00263 0.00263 1.83970 A30 1.93094 -0.00002 0.00000 -0.00167 -0.00167 1.92927 A31 1.92987 -0.00006 0.00000 -0.00008 -0.00008 1.92978 A32 1.93174 0.00000 0.00000 -0.00022 -0.00022 1.93152 A33 1.93115 0.00004 0.00000 -0.00086 -0.00086 1.93029 A34 1.90275 0.00005 0.00000 0.00023 0.00023 1.90298 A35 2.16957 0.00010 0.00000 -0.00274 -0.00281 2.16676 A36 1.95336 -0.00011 0.00000 0.00165 0.00159 1.95494 A37 2.16015 0.00002 0.00000 0.00139 0.00132 2.16147 A38 2.00341 0.00002 0.00000 0.00018 0.00018 2.00358 A39 1.83856 -0.00001 0.00000 -0.00083 -0.00083 1.83773 A40 1.93496 0.00000 0.00000 0.00049 0.00049 1.93545 A41 1.93672 0.00004 0.00000 0.00042 0.00042 1.93715 A42 1.92901 0.00002 0.00000 0.00006 0.00006 1.92907 A43 1.92602 -0.00005 0.00000 -0.00031 -0.00031 1.92571 A44 1.89845 -0.00000 0.00000 0.00014 0.00014 1.89859 A45 2.11556 -0.00008 0.00000 0.00173 0.00172 2.11728 A46 2.09228 0.00002 0.00000 -0.00234 -0.00234 2.08994 A47 2.06778 0.00007 0.00000 0.00069 0.00069 2.06847 A48 2.10650 -0.00009 0.00000 -0.00068 -0.00069 2.10582 A49 2.08038 -0.00003 0.00000 -0.00035 -0.00036 2.08002 A50 2.09599 0.00012 0.00000 0.00082 0.00080 2.09679 A51 2.09748 0.00006 0.00000 0.00011 0.00011 2.09758 A52 2.08838 -0.00003 0.00000 -0.00020 -0.00020 2.08818 A53 2.09733 -0.00003 0.00000 0.00009 0.00009 2.09741 A54 2.09096 0.00002 0.00000 0.00044 0.00044 2.09140 A55 2.09591 -0.00000 0.00000 -0.00005 -0.00005 2.09587 A56 2.09625 -0.00002 0.00000 -0.00039 -0.00039 2.09586 A57 2.09731 -0.00001 0.00000 -0.00011 -0.00011 2.09719 A58 2.09733 -0.00001 0.00000 0.00012 0.00012 2.09745 A59 2.08850 0.00002 0.00000 0.00000 0.00000 2.08850 A60 2.10574 -0.00004 0.00000 -0.00034 -0.00034 2.10540 A61 2.08525 0.00005 0.00000 0.00005 0.00005 2.08530 A62 2.09165 -0.00001 0.00000 0.00017 0.00017 2.09182 A63 2.22713 -0.00154 0.00000 0.00594 0.00595 2.23308 A64 1.99308 0.00145 0.00000 -0.00335 -0.00334 1.98974 A65 2.06002 0.00007 0.00000 -0.00287 -0.00290 2.05712 A66 2.10474 -0.00001 0.00000 0.00106 0.00104 2.10577 A67 2.10167 0.00003 0.00000 0.00112 0.00112 2.10280 A68 2.07648 -0.00001 0.00000 -0.00208 -0.00208 2.07441 A69 2.10891 -0.00007 0.00000 0.00038 0.00037 2.10928 A70 2.07741 0.00006 0.00000 0.00026 0.00027 2.07768 A71 2.09686 0.00001 0.00000 -0.00064 -0.00064 2.09623 A72 2.08075 0.00010 0.00000 -0.00045 -0.00047 2.08028 A73 2.10173 -0.00007 0.00000 0.00045 0.00044 2.10217 A74 2.10071 -0.00003 0.00000 -0.00000 -0.00000 2.10071 A75 2.09369 0.00010 0.00000 0.00000 -0.00001 2.09368 A76 2.10064 -0.00004 0.00000 -0.00023 -0.00023 2.10041 A77 2.08884 -0.00005 0.00000 0.00022 0.00023 2.08907 A78 2.11822 -0.00018 0.00000 0.00180 0.00178 2.12000 A79 2.07805 0.00018 0.00000 -0.00035 -0.00034 2.07771 A80 2.08691 0.00000 0.00000 -0.00146 -0.00145 2.08546 D1 1.09456 0.00026 0.00000 -0.02044 -0.02049 1.07407 D2 -1.60875 -0.00011 0.00000 -0.02012 -0.02013 -1.62888 D3 2.83961 0.00037 0.00000 -0.00669 -0.00655 2.83306 D4 0.13630 0.00001 0.00000 -0.00637 -0.00620 0.13011 D5 -0.96802 0.00052 0.00000 -0.01187 -0.01182 -0.97983 D6 2.61186 0.00016 0.00000 -0.01155 -0.01146 2.60040 D7 -1.00946 -0.00027 0.00000 -0.00502 -0.00516 -1.01463 D8 2.09877 -0.00022 0.00000 0.07234 0.07363 2.17240 D9 -2.97447 0.00017 0.00000 -0.00244 -0.00296 -2.97743 D10 0.13376 0.00022 0.00000 0.07492 0.07584 0.20960 D11 1.35087 -0.00013 0.00000 0.00756 0.00709 1.35796 D12 -1.82408 -0.00008 0.00000 0.08491 0.08589 -1.73819 D13 1.77621 -0.00093 0.00000 -0.09533 -0.09525 1.68096 D14 -1.45033 -0.00116 0.00000 -0.09955 -0.09947 -1.54980 D15 -0.23279 -0.00007 0.00000 -0.08607 -0.08620 -0.31899 D16 2.82385 -0.00030 0.00000 -0.09029 -0.09042 2.73343 D17 -2.02224 -0.00090 0.00000 -0.09794 -0.09789 -2.12014 D18 1.03440 -0.00112 0.00000 -0.10216 -0.10212 0.93229 D19 0.30027 0.00003 0.00000 -0.01803 -0.01799 0.28228 D20 -2.56904 -0.00022 0.00000 0.00722 0.00745 -2.56159 D21 3.00454 0.00034 0.00000 -0.01914 -0.01914 2.98540 D22 0.13524 0.00010 0.00000 0.00611 0.00630 0.14154 D23 -1.03999 -0.00026 0.00000 0.01958 0.02029 -1.01970 D24 -2.68523 -0.00002 0.00000 0.04680 0.04694 -2.63829 D25 0.67905 0.00020 0.00000 0.05873 0.05881 0.73786 D26 1.82661 -0.00003 0.00000 -0.00530 -0.00471 1.82189 D27 0.18137 0.00021 0.00000 0.02192 0.02193 0.20331 D28 -2.73754 0.00043 0.00000 0.03385 0.03381 -2.70373 D29 0.65073 -0.00012 0.00000 -0.01967 -0.02179 0.62894 D30 -2.54682 0.00021 0.00000 -0.01914 -0.01397 -2.56079 D31 2.62406 -0.00008 0.00000 -0.00719 -0.01065 2.61342 D32 -0.57349 0.00024 0.00000 -0.00666 -0.00282 -0.57631 D33 -1.62186 0.00041 0.00000 -0.01214 -0.01557 -1.63744 D34 1.46377 0.00073 0.00000 -0.01161 -0.00775 1.45602 D35 0.48958 -0.00022 0.00000 -0.06597 -0.06593 0.42364 D36 -2.78587 -0.00016 0.00000 -0.06525 -0.06522 -2.85109 D37 1.99956 -0.00017 0.00000 -0.01788 -0.01795 1.98161 D38 -1.27589 -0.00011 0.00000 -0.01717 -0.01723 -1.29312 D39 -2.43109 0.00004 0.00000 -0.05400 -0.05397 -2.48506 D40 0.57665 0.00009 0.00000 -0.05328 -0.05325 0.52340 D41 0.23786 0.00085 0.00000 0.02271 0.02373 0.26159 D42 -2.85465 0.00065 0.00000 -0.09232 -0.09058 -2.94523 D43 -2.57329 0.00050 0.00000 -0.09947 -0.09878 -2.67208 D44 0.61738 0.00030 0.00000 -0.21450 -0.21310 0.40428 D45 -1.62354 0.00023 0.00000 -0.02279 -0.02233 -1.64588 D46 1.53336 -0.00033 0.00000 -0.04376 -0.04328 1.49008 D47 1.19797 0.00052 0.00000 0.09874 0.09826 1.29624 D48 -1.92831 -0.00004 0.00000 0.07778 0.07732 -1.85100 D49 -0.44395 -0.00029 0.00000 0.35852 0.35802 -0.08592 D50 2.70806 0.00032 0.00000 0.36156 0.36111 3.06917 D51 2.65323 -0.00012 0.00000 0.46194 0.46240 3.11562 D52 -0.47795 0.00050 0.00000 0.46498 0.46548 -0.01247 D53 3.12152 -0.00026 0.00000 0.01513 0.01518 3.13670 D54 -0.00996 0.00031 0.00000 0.01759 0.01754 0.00758 D55 -3.13988 -0.00004 0.00000 0.00631 0.00631 -3.13357 D56 -1.05256 -0.00005 0.00000 0.00671 0.00671 -1.04585 D57 1.05726 -0.00004 0.00000 0.00584 0.00584 1.06309 D58 3.08187 0.00042 0.00000 0.02111 0.02113 3.10300 D59 -0.04452 -0.00013 0.00000 0.00032 0.00030 -0.04422 D60 -3.09020 0.00001 0.00000 -0.00013 -0.00013 -3.09033 D61 -1.00312 0.00003 0.00000 -0.00029 -0.00029 -1.00341 D62 1.10854 0.00005 0.00000 0.00051 0.00051 1.10905 D63 3.02965 -0.00003 0.00000 -0.00272 -0.00271 3.02693 D64 -0.08500 0.00004 0.00000 0.00608 0.00608 -0.07892 D65 0.02008 -0.00008 0.00000 -0.00320 -0.00320 0.01688 D66 -3.09457 -0.00001 0.00000 0.00560 0.00560 -3.08897 D67 -3.05006 0.00005 0.00000 0.00306 0.00306 -3.04699 D68 0.12714 0.00005 0.00000 0.00685 0.00685 0.13399 D69 -0.03867 0.00009 0.00000 0.00385 0.00385 -0.03483 D70 3.13852 0.00009 0.00000 0.00764 0.00764 -3.13703 D71 0.00510 0.00002 0.00000 0.00069 0.00069 0.00579 D72 -3.13552 0.00004 0.00000 0.00323 0.00324 -3.13229 D73 3.11950 -0.00005 0.00000 -0.00820 -0.00820 3.11130 D74 -0.02111 -0.00003 0.00000 -0.00566 -0.00566 -0.02677 D75 -0.01227 0.00004 0.00000 0.00122 0.00122 -0.01105 D76 3.14128 0.00002 0.00000 0.00093 0.00093 -3.14098 D77 3.12834 0.00001 0.00000 -0.00133 -0.00133 3.12701 D78 -0.00129 -0.00000 0.00000 -0.00163 -0.00163 -0.00292 D79 -0.00627 -0.00003 0.00000 -0.00058 -0.00058 -0.00685 D80 -3.13762 -0.00003 0.00000 -0.00183 -0.00183 -3.13945 D81 3.12336 -0.00001 0.00000 -0.00028 -0.00028 3.12308 D82 -0.00799 -0.00002 0.00000 -0.00154 -0.00154 -0.00952 D83 0.03213 -0.00004 0.00000 -0.00202 -0.00202 0.03011 D84 3.13799 -0.00004 0.00000 -0.00583 -0.00583 3.13216 D85 -3.11965 -0.00003 0.00000 -0.00077 -0.00077 -3.12042 D86 -0.01379 -0.00004 0.00000 -0.00458 -0.00458 -0.01837 D87 3.06273 -0.00014 0.00000 0.00771 0.00770 3.07043 D88 -0.10517 0.00013 0.00000 0.01189 0.01189 -0.09328 D89 0.00892 0.00004 0.00000 0.01207 0.01206 0.02098 D90 3.12421 0.00031 0.00000 0.01625 0.01625 3.14046 D91 -3.07511 0.00014 0.00000 -0.01163 -0.01164 -3.08675 D92 0.06126 0.00015 0.00000 -0.01227 -0.01227 0.04899 D93 -0.00973 -0.00016 0.00000 -0.01494 -0.01494 -0.02467 D94 3.12663 -0.00015 0.00000 -0.01558 -0.01557 3.11106 D95 -0.00675 0.00008 0.00000 -0.00107 -0.00108 -0.00783 D96 3.13327 0.00006 0.00000 -0.00128 -0.00128 3.13198 D97 -3.12242 -0.00018 0.00000 -0.00524 -0.00524 -3.12766 D98 0.01760 -0.00020 0.00000 -0.00544 -0.00544 0.01215 D99 0.00495 -0.00010 0.00000 -0.00752 -0.00752 -0.00257 D100 -3.13530 -0.00004 0.00000 -0.00059 -0.00058 -3.13588 D101 -3.13505 -0.00008 0.00000 -0.00731 -0.00732 3.14082 D102 0.00789 -0.00002 0.00000 -0.00038 -0.00038 0.00751 D103 -0.00564 -0.00002 0.00000 0.00472 0.00473 -0.00091 D104 -3.14063 0.00009 0.00000 0.00624 0.00625 -3.13438 D105 3.13461 -0.00008 0.00000 -0.00220 -0.00220 3.13241 D106 -0.00037 0.00003 0.00000 -0.00069 -0.00068 -0.00106 D107 0.00821 0.00014 0.00000 0.00667 0.00668 0.01489 D108 -3.12813 0.00013 0.00000 0.00731 0.00731 -3.12082 D109 -3.13994 0.00004 0.00000 0.00516 0.00517 -3.13478 D110 0.00690 0.00003 0.00000 0.00580 0.00580 0.01270 Item Value Threshold Converged? Maximum Force 0.001940 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.891727 0.001800 NO RMS Displacement 0.152320 0.001200 NO Predicted change in Energy=-6.710573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186107 -0.152524 -0.203170 2 6 0 0.094733 -0.538179 1.150066 3 6 0 1.080956 -0.575078 2.158180 4 6 0 2.322629 0.005657 2.231138 5 6 0 2.645520 -1.588260 -0.203481 6 6 0 1.540915 -1.562969 -0.798284 7 6 0 0.888333 -2.264493 -1.935286 8 8 0 -0.237893 -2.113286 -2.364862 9 8 0 1.736784 -3.165198 -2.469808 10 6 0 1.196976 -3.905492 -3.577777 11 1 0 1.990958 -4.586072 -3.885688 12 1 0 0.308275 -4.463339 -3.269904 13 1 0 0.929131 -3.231397 -4.396258 14 6 0 4.002912 -1.745887 0.182372 15 8 0 4.915505 -1.029405 -0.207217 16 8 0 4.170649 -2.785333 1.044081 17 6 0 5.529412 -3.029962 1.434615 18 1 0 5.490797 -3.914128 2.072129 19 1 0 6.159157 -3.214987 0.560201 20 1 0 5.937207 -2.179131 1.988760 21 1 0 3.042353 -0.544451 2.837572 22 6 0 2.774484 1.339157 1.860331 23 6 0 1.881072 2.427762 1.811034 24 6 0 2.348019 3.718823 1.588658 25 6 0 3.713677 3.949890 1.404096 26 6 0 4.612884 2.881229 1.456587 27 6 0 4.152114 1.591394 1.699970 28 1 0 4.853985 0.763642 1.730970 29 1 0 5.676200 3.054760 1.315835 30 1 0 4.076875 4.959472 1.231009 31 1 0 1.645739 4.547077 1.562485 32 1 0 0.824569 2.252792 1.982144 33 1 0 0.930381 -1.387215 2.870378 34 1 0 -0.721798 -1.235243 1.335157 35 1 0 -0.659598 -0.527217 -0.773477 36 6 0 0.658356 1.139773 -0.831046 37 6 0 1.927927 1.435021 -1.342302 38 6 0 2.176487 2.658603 -1.968971 39 6 0 1.166513 3.608411 -2.108018 40 6 0 -0.107999 3.324193 -1.614596 41 6 0 -0.356962 2.102509 -0.993400 42 1 0 -1.357737 1.881176 -0.629078 43 1 0 -0.911582 4.048966 -1.718948 44 1 0 1.365864 4.556115 -2.601446 45 1 0 3.173883 2.864039 -2.348268 46 1 0 2.738901 0.726551 -1.240245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410081 0.000000 3 C 2.560329 1.410777 0.000000 4 C 3.242777 2.535349 1.372707 0.000000 5 C 2.847815 3.072665 3.008627 2.927831 0.000000 6 C 2.044265 2.633952 3.150900 3.499865 1.254823 7 C 2.820241 3.623445 4.432572 4.956801 2.558153 8 O 2.949114 3.866047 4.956143 5.671807 3.641605 9 O 4.076573 4.764561 5.343885 5.700563 2.906677 10 C 5.147290 5.908150 6.633726 7.092790 4.342086 11 H 6.039435 6.733492 7.310576 7.655686 4.793118 12 H 5.291777 5.915117 6.721585 7.368243 4.809547 13 H 5.254858 6.221845 7.073877 7.506179 4.819260 14 C 4.153968 4.203433 3.716508 3.176271 1.419945 15 O 4.810005 5.032233 4.528276 3.706742 2.337770 16 O 4.935980 4.655537 3.958869 3.551606 2.305519 17 C 6.285928 5.985456 5.132130 4.486968 3.616448 18 H 6.889585 6.431542 5.532029 5.042547 4.322460 19 H 6.755646 6.655109 5.942288 5.280485 3.946530 20 H 6.479726 6.126225 5.117114 4.230510 3.998782 21 H 4.190211 3.396495 2.075955 1.090130 3.239602 22 C 3.630819 3.348124 2.573139 1.455986 3.584093 23 C 3.686164 3.524868 3.126939 2.497610 4.557531 24 C 4.782451 4.836500 4.513025 3.768425 5.609403 25 C 5.644188 5.770966 5.289158 4.263331 5.864841 26 C 5.617366 5.674504 4.991272 3.756875 5.157778 27 C 4.732062 4.615173 3.786234 2.478652 4.000394 28 H 5.135109 4.968165 4.026217 2.689325 3.761763 29 H 6.537214 6.639990 5.916209 4.623986 5.748998 30 H 6.582359 6.788827 6.361322 5.349572 6.854147 31 H 5.228223 5.332499 5.187514 4.640019 6.462241 32 H 3.311915 3.002422 2.844921 2.712158 4.779801 33 H 3.394864 2.092520 1.090626 2.070525 3.525724 34 H 2.088785 1.089440 2.088806 3.407514 3.718986 35 H 1.086674 2.066193 3.409756 4.266772 3.517742 36 C 1.512375 2.656690 3.471999 3.665105 3.432903 37 C 2.617605 3.669607 4.124468 3.868894 3.309393 38 C 3.870672 4.927627 5.356329 4.969949 4.623072 39 C 4.328310 5.381267 5.975730 5.757145 5.728883 40 C 3.763799 4.754196 5.554437 5.631190 5.805627 41 C 2.450420 3.430992 4.378303 4.687711 4.822928 42 H 2.588587 3.335910 4.444008 5.024290 5.314525 43 H 4.599458 5.503254 6.354849 6.512422 6.835782 44 H 5.414317 6.453019 7.004595 6.706410 6.718712 45 H 4.756879 5.770146 6.042842 5.464973 4.970135 46 H 2.892240 3.782162 3.999038 3.569799 2.538099 6 7 8 9 10 6 C 0.000000 7 C 1.486867 0.000000 8 O 2.433346 1.214818 0.000000 9 O 2.323681 1.347906 2.239839 0.000000 10 C 3.651204 2.342203 2.596539 1.437714 0.000000 11 H 4.344393 3.226387 3.659967 2.021931 1.090140 12 H 4.005053 2.636777 2.576848 2.089488 1.093513 13 H 4.012898 2.644419 2.595898 2.089951 1.093644 14 C 2.656422 3.801846 4.960626 3.766144 5.164871 15 O 3.467263 4.552997 5.691023 4.448056 5.784463 16 O 3.435693 4.463351 5.613179 4.291319 5.608838 17 C 4.800626 5.786345 6.966930 5.444891 6.682860 18 H 5.419297 6.321656 7.466445 5.939924 7.096365 19 H 5.089480 5.908679 7.119830 5.361047 6.497915 20 H 5.241627 6.395041 7.555807 6.204411 7.512419 21 H 4.063391 5.511672 6.347171 6.061445 7.473869 22 C 4.124592 5.563324 6.232659 6.333730 7.718024 23 C 4.780187 6.085862 6.522978 7.044688 8.343703 24 C 5.852029 7.095699 7.505382 8.014643 9.281548 25 C 6.321628 7.599513 8.159782 8.339047 9.636382 26 C 5.854257 7.201079 7.942209 7.761946 9.114429 27 C 4.796837 6.223763 7.037022 6.770970 8.173323 28 H 4.773539 6.191723 7.140012 6.542114 7.959731 29 H 6.549313 7.860529 8.673680 8.278766 9.615404 30 H 7.286382 8.507520 9.031689 9.229428 10.488366 31 H 6.551098 7.694515 7.958176 8.703267 9.903010 32 H 4.775350 5.979649 6.252034 7.071537 8.305172 33 H 3.723267 4.885263 5.412927 5.685868 6.927589 34 H 3.127114 3.787832 3.833440 4.924135 5.911754 35 H 2.432212 2.600773 2.286035 3.947040 4.766939 36 C 2.843378 3.586261 3.706514 4.730890 5.769692 37 C 3.071430 3.888290 4.280992 4.740234 5.835471 38 C 4.426752 5.088945 5.362545 5.861812 6.828986 39 C 5.347780 5.882026 5.897130 6.807193 7.656360 40 C 5.222034 5.685854 5.490533 6.800501 7.604301 41 C 4.132279 4.637738 4.434863 5.857669 6.722336 42 H 4.504769 4.892605 4.496968 6.199212 6.979034 43 H 6.193236 6.568581 6.232528 7.721514 8.436508 44 H 6.381632 6.869680 6.863594 7.731337 8.519421 45 H 4.966632 5.629932 6.034422 6.199332 7.158659 46 H 2.621526 3.585252 4.265060 4.202591 5.412708 11 12 13 14 15 11 H 0.000000 12 H 1.796017 0.000000 13 H 1.795356 1.780960 0.000000 14 C 5.353852 5.740480 5.711281 0.000000 15 O 5.893556 6.511415 6.187731 1.223908 0.000000 16 O 5.682987 6.028608 6.348520 1.360561 2.281193 17 C 6.576303 7.172680 7.429821 2.355241 2.659835 18 H 6.942331 7.463074 7.944491 3.238248 3.721290 19 H 6.246574 7.103584 7.205548 2.636362 2.629138 20 H 7.474984 8.034677 8.182698 2.681834 2.681056 21 H 7.914693 7.754620 8.000856 3.068584 3.607578 22 C 8.290898 8.128374 7.964936 3.720494 3.803789 23 C 9.036514 8.704993 8.453564 4.957226 5.023259 24 C 9.953253 9.732110 9.281057 5.880422 5.688833 25 C 10.188828 10.209087 9.642027 5.832507 5.369739 26 C 9.548559 9.737148 9.229844 4.837963 4.260620 27 C 8.604142 8.725511 8.414923 3.669170 3.329972 28 H 8.268205 8.543626 8.301068 3.069237 2.641093 29 H 9.950837 10.313362 9.730284 5.208727 4.424788 30 H 11.029463 11.101798 10.424239 6.787263 6.215983 31 H 10.640309 10.311566 9.824704 6.860202 6.702266 32 H 9.086362 8.541486 8.412567 5.415762 5.683475 33 H 7.549963 6.895840 7.497000 4.098105 5.047854 34 H 6.770843 5.717362 6.289619 4.890047 5.848117 35 H 5.760695 4.760460 4.791784 4.913024 5.626244 36 C 6.625101 6.120903 5.647228 4.532119 4.818487 37 C 6.536539 6.413234 5.665660 4.092477 4.035770 38 C 7.496235 7.476945 6.491511 5.231027 4.920102 39 C 8.425518 8.199981 7.216326 6.477619 6.259179 40 C 8.493278 7.972389 7.196461 6.770111 6.794861 41 C 7.656054 6.981072 6.456317 5.933051 6.182708 42 H 7.977754 7.071239 6.749801 6.523081 6.928420 43 H 9.363940 8.738011 7.972446 7.832470 7.875920 44 H 9.253086 9.105815 8.003588 7.376916 7.037778 45 H 7.698514 7.921590 6.810838 5.323799 4.772447 46 H 5.981784 6.079672 5.375968 3.120018 2.981297 16 17 18 19 20 16 O 0.000000 17 C 1.434781 0.000000 18 H 2.018377 1.090718 0.000000 19 H 2.091150 1.093350 1.794834 0.000000 20 H 2.092994 1.094206 1.793445 1.778494 0.000000 21 H 3.084026 3.785699 4.235033 4.693896 3.431157 22 C 4.430233 5.182669 5.917788 5.821218 4.732617 23 C 5.745150 6.575624 7.301908 7.190773 6.140626 24 C 6.776621 7.462646 8.268781 7.978736 6.915795 25 C 6.760300 7.212222 8.089944 7.617611 6.546054 26 C 5.698742 5.981863 6.879426 6.352820 5.257783 27 C 4.425638 4.829523 5.678146 5.331847 4.181724 28 H 3.678857 3.864642 4.733228 4.347835 3.146385 29 H 6.037154 6.087651 7.012258 6.333558 5.283425 30 H 7.747628 8.122953 9.024823 8.462131 7.415840 31 H 7.772268 8.515327 9.307857 9.034665 7.990012 32 H 6.120370 7.095268 7.733866 7.770223 6.766170 33 H 3.973592 5.090296 5.274456 6.001481 5.145161 34 H 5.140384 6.504501 6.805577 7.201909 6.757253 35 H 5.633285 7.031589 7.576014 7.449713 7.340069 36 C 5.590954 6.800522 7.571184 7.152504 6.843442 37 C 5.341912 6.373228 7.277759 6.568516 6.342901 38 C 6.533882 7.428747 8.397377 7.533753 7.294541 39 C 7.735666 8.697880 9.631285 8.865926 8.546271 40 C 7.918441 9.025153 9.865685 9.314927 8.933940 41 C 6.967180 8.178442 8.932730 8.552733 8.175713 42 H 7.425552 8.706946 9.369336 9.159091 8.749592 43 H 8.953828 10.076833 10.898329 10.390134 9.972071 44 H 8.663345 9.548480 10.516767 9.662386 9.345090 45 H 6.664606 7.389043 8.417335 7.370590 7.202731 46 H 4.427344 5.390103 6.330928 5.520460 5.394314 21 22 23 24 25 21 H 0.000000 22 C 2.138863 0.000000 23 C 3.352075 1.409141 0.000000 24 C 4.496375 2.432794 1.390802 0.000000 25 C 4.764937 2.811789 2.416798 1.397310 0.000000 26 C 4.013598 2.433250 2.791784 2.418391 1.397628 27 C 2.662244 1.409682 2.422701 2.791613 2.417079 28 H 2.493529 2.161544 3.407920 3.877268 3.399900 29 H 4.712447 3.414634 3.878317 3.404731 2.158829 30 H 5.826186 3.898583 3.401108 2.157791 1.086797 31 H 5.431394 3.413727 2.146777 1.086226 2.158261 32 H 3.670817 2.156789 1.084478 2.150577 3.400180 33 H 2.274149 3.442966 4.071863 5.451984 6.195273 34 H 4.111360 4.373481 4.518739 5.833594 6.823767 35 H 5.171501 4.713090 4.676174 5.714394 6.626601 36 C 4.688157 3.429470 3.183479 3.919366 4.714615 37 C 4.757269 3.314017 3.306246 3.739352 4.129911 38 C 5.840560 4.094154 3.798552 3.716210 3.925297 39 C 6.724872 4.845914 4.154937 3.882469 4.351965 40 C 6.686773 4.931957 4.061396 4.055687 4.910113 41 C 5.765248 4.304932 3.602698 4.073870 5.072564 42 H 6.104270 4.854502 4.091795 4.693392 5.842312 43 H 7.582543 5.808733 4.784139 4.655561 5.581777 44 H 7.642598 5.678070 4.925983 4.384365 4.682318 45 H 6.207096 4.494117 4.377384 4.112431 3.943435 46 H 4.282070 3.160716 3.597262 4.136324 4.281663 26 27 28 29 30 26 C 0.000000 27 C 1.391121 0.000000 28 H 2.148858 1.085705 0.000000 29 H 1.086538 2.147519 2.469331 0.000000 30 H 2.158074 3.401402 4.296376 2.488566 0.000000 31 H 3.404440 3.877742 4.963427 4.304934 2.488045 32 H 3.875884 3.404354 4.303121 4.962403 4.297419 33 H 5.811991 4.541093 4.617261 6.683602 7.271065 34 H 6.739356 5.646059 5.936460 7.703173 7.836619 35 H 6.662563 5.810252 6.191782 7.572193 7.520365 36 C 4.889194 4.337782 4.930385 5.784032 5.525254 37 C 4.139358 3.771854 4.296227 4.872247 4.864325 38 C 4.209517 4.301531 4.944637 4.816106 4.375539 39 C 5.011254 5.242418 6.035560 5.689162 4.630840 40 C 5.649346 5.668996 6.509264 6.489759 5.318343 41 C 5.595373 5.277049 6.030648 6.529807 5.724434 42 H 6.403000 5.988897 6.738263 7.391633 6.516965 43 H 6.478221 6.585566 7.479107 7.321012 5.866512 44 H 5.460404 5.920722 6.731988 6.014827 4.711687 45 H 4.067915 4.354858 4.886163 4.441127 4.244697 46 H 3.927766 3.374906 3.647338 4.536720 5.080836 31 32 33 34 35 31 H 0.000000 32 H 2.472686 0.000000 33 H 6.118671 3.748307 0.000000 34 H 6.252370 3.869914 2.260463 0.000000 35 H 6.043158 4.186245 4.067592 2.225198 0.000000 36 C 4.279443 3.029930 4.490012 3.498280 2.125835 37 C 4.266417 3.596956 5.167861 4.617374 3.296851 38 C 4.039704 4.195674 6.429675 5.871912 4.429676 39 C 3.818815 4.322506 7.056661 6.235556 4.713714 40 C 3.829476 3.867056 6.587153 5.465002 3.980591 41 C 4.064391 3.205068 5.363227 4.086058 2.656203 42 H 4.575024 3.423307 5.306981 3.738275 2.511693 43 H 4.189965 4.465259 7.348931 6.106262 4.679621 44 H 4.173337 5.158255 8.090344 7.307188 5.769248 45 H 4.523476 4.964410 7.095119 6.748930 5.355012 46 H 4.862790 4.046958 4.963463 4.738962 3.652341 36 37 38 39 40 36 C 0.000000 37 C 1.400130 0.000000 38 C 2.430316 1.397014 0.000000 39 C 2.825429 2.426869 1.393382 0.000000 40 C 2.443960 2.790719 2.405716 1.395933 0.000000 41 C 1.408577 2.405824 2.771163 2.414765 1.392975 42 H 2.157568 3.391656 3.858814 3.397417 2.148346 43 H 3.422934 3.877806 3.395849 2.159617 1.087166 44 H 3.912323 3.412123 2.158167 1.086902 2.159578 45 H 3.406307 2.146267 1.086678 2.154378 3.394226 46 H 2.160292 1.081677 2.140135 3.395667 3.872044 41 42 43 44 45 41 C 0.000000 42 H 1.087782 0.000000 43 H 2.150050 2.467019 0.000000 44 H 3.402076 4.296922 2.494547 0.000000 45 H 3.857779 4.945423 4.300130 2.489207 0.000000 46 H 3.396846 4.299898 4.959196 4.289949 2.446585 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.339145 1.467038 1.299741 2 6 0 -0.282465 0.615507 2.422242 3 6 0 0.033308 -0.756461 2.513254 4 6 0 0.649568 -1.603994 1.626554 5 6 0 -1.617221 -0.719779 -0.001949 6 6 0 -1.818047 0.484884 0.286212 7 6 0 -2.863455 1.513834 0.042987 8 8 0 -2.893600 2.662366 0.437637 9 8 0 -3.857038 0.994168 -0.705071 10 6 0 -4.926240 1.911245 -0.992820 11 1 0 -5.641589 1.344266 -1.588820 12 1 0 -5.388947 2.263779 -0.066865 13 1 0 -4.553366 2.771834 -1.555322 14 6 0 -1.599022 -2.017336 -0.578369 15 8 0 -1.010717 -2.301063 -1.613428 16 8 0 -2.308302 -2.913310 0.160062 17 6 0 -2.371117 -4.234863 -0.395048 18 1 0 -3.010660 -4.801555 0.282823 19 1 0 -2.800165 -4.215458 -1.400511 20 1 0 -1.375765 -4.686552 -0.445421 21 1 0 0.343050 -2.646599 1.712612 22 6 0 1.813368 -1.409195 0.773606 23 6 0 2.800030 -0.453526 1.088043 24 6 0 3.970772 -0.371108 0.341787 25 6 0 4.178562 -1.234695 -0.736878 26 6 0 3.212022 -2.192093 -1.057116 27 6 0 2.049261 -2.291796 -0.299973 28 1 0 1.297755 -3.031487 -0.558529 29 1 0 3.368686 -2.867776 -1.893461 30 1 0 5.094245 -1.169273 -1.318576 31 1 0 4.724259 0.366043 0.603996 32 1 0 2.651783 0.198034 1.942201 33 1 0 -0.518239 -1.267940 3.302969 34 1 0 -0.913392 0.956886 3.242164 35 1 0 -0.902859 2.368973 1.522453 36 6 0 0.705406 1.794881 0.256327 37 6 0 0.868040 1.219327 -1.009631 38 6 0 1.840145 1.699327 -1.890688 39 6 0 2.662929 2.766034 -1.534767 40 6 0 2.504980 3.358820 -0.280860 41 6 0 1.532940 2.882924 0.596090 42 1 0 1.403388 3.363025 1.563555 43 1 0 3.132251 4.196540 0.013565 44 1 0 3.413556 3.137602 -2.227480 45 1 0 1.949791 1.227305 -2.863335 46 1 0 0.255764 0.381204 -1.314087 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2572255 0.1903667 0.1369501 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.4679179436 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.02D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999926 0.005561 -0.003514 0.010233 Ang= 1.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12080660 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.003795334 -0.002823562 -0.002265009 2 6 -0.000168755 -0.001174321 0.000755864 3 6 -0.006596792 -0.004355837 -0.001775717 4 6 0.007766016 0.002253005 0.000310765 5 6 -0.002412439 -0.002553851 -0.002035510 6 6 -0.002991283 0.003195434 -0.001663573 7 6 -0.000624701 -0.001959296 -0.000458735 8 8 -0.001532572 0.005621164 0.005331594 9 8 0.004104305 -0.001539603 -0.000026746 10 6 0.000380968 -0.000366489 -0.000244732 11 1 0.000399204 0.000047502 0.000265236 12 1 0.000150305 0.000119399 -0.000287921 13 1 -0.000060169 -0.000265749 0.000284924 14 6 0.000032076 0.000659753 0.000288818 15 8 0.000608727 0.000111505 0.000486132 16 8 0.000404457 0.000035523 -0.000024507 17 6 -0.000082636 -0.000160254 -0.000048385 18 1 0.000115823 -0.000007776 0.000022804 19 1 0.000006936 0.000009640 0.000002092 20 1 0.000031845 0.000035498 0.000030330 21 1 0.000271987 0.000289319 0.000762895 22 6 0.000243662 0.001469884 0.000213527 23 6 0.000213518 0.000227039 0.000186475 24 6 -0.000043280 0.000030496 0.000014574 25 6 0.000006167 -0.000037650 -0.000082482 26 6 0.000135812 0.000179208 -0.000168412 27 6 0.000032963 0.000230662 -0.000707461 28 1 -0.000060308 0.000097954 0.000186777 29 1 0.000012794 0.000096099 0.000020014 30 1 0.000004976 -0.000008130 0.000040046 31 1 0.000018876 0.000032377 -0.000076203 32 1 -0.000246796 -0.000054187 -0.000261263 33 1 -0.001102633 0.000059121 0.000173024 34 1 -0.000416833 0.000413813 0.000204506 35 1 -0.001752658 -0.000040523 -0.000384861 36 6 -0.001353308 0.000853488 -0.000607195 37 6 0.000263073 0.000331229 0.002178834 38 6 0.000121902 -0.000160923 -0.000097674 39 6 0.000065417 -0.000104668 -0.000216344 40 6 -0.000027253 0.000202118 0.000572059 41 6 -0.000226014 -0.000220472 -0.000698900 42 1 0.000123705 0.000203804 0.000036056 43 1 -0.000041170 -0.000092272 -0.000028935 44 1 0.000048436 -0.000024316 0.000025396 45 1 -0.000005064 -0.000102249 0.000004637 46 1 0.000385380 -0.000752907 -0.000236814 ------------------------------------------------------------------- Cartesian Forces: Max 0.007766016 RMS 0.001488784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009786829 RMS 0.001297714 Search for a saddle point. Step number 34 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 30 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01864 0.00111 0.00455 0.00791 0.00869 Eigenvalues --- 0.01161 0.01189 0.01209 0.01576 0.01740 Eigenvalues --- 0.01774 0.01892 0.01928 0.02044 0.02105 Eigenvalues --- 0.02111 0.02124 0.02127 0.02139 0.02150 Eigenvalues --- 0.02151 0.02152 0.02158 0.02160 0.02162 Eigenvalues --- 0.02172 0.02190 0.02285 0.02300 0.02388 Eigenvalues --- 0.02507 0.02817 0.04029 0.04598 0.04937 Eigenvalues --- 0.05337 0.05642 0.06496 0.06931 0.07519 Eigenvalues --- 0.07872 0.08603 0.09459 0.10163 0.10172 Eigenvalues --- 0.10637 0.10644 0.14381 0.15471 0.15863 Eigenvalues --- 0.15991 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16007 0.16013 0.16022 0.16036 0.16061 Eigenvalues --- 0.16102 0.18636 0.20023 0.22001 0.22006 Eigenvalues --- 0.22024 0.22026 0.22221 0.23490 0.23649 Eigenvalues --- 0.24045 0.24823 0.24933 0.25007 0.25016 Eigenvalues --- 0.25065 0.25312 0.26933 0.30077 0.31407 Eigenvalues --- 0.31567 0.32519 0.33391 0.34423 0.34443 Eigenvalues --- 0.34444 0.34452 0.34455 0.34495 0.34755 Eigenvalues --- 0.34762 0.34777 0.34778 0.34879 0.34976 Eigenvalues --- 0.35149 0.35154 0.35175 0.35181 0.35182 Eigenvalues --- 0.35188 0.35245 0.35300 0.35546 0.36729 Eigenvalues --- 0.37841 0.39798 0.40045 0.41579 0.41747 Eigenvalues --- 0.42019 0.42076 0.44992 0.45344 0.45707 Eigenvalues --- 0.45935 0.46394 0.46410 0.46462 0.46738 Eigenvalues --- 0.47774 0.54205 0.55216 0.60107 0.65295 Eigenvalues --- 0.96787 0.97825 Eigenvectors required to have negative eigenvalues: R2 R9 D25 D14 D5 1 -0.61099 -0.54391 0.17906 0.16150 -0.15904 D6 D28 A24 D13 D23 1 -0.14458 0.14409 -0.13356 0.12810 0.10172 RFO step: Lambda0=3.040566275D-04 Lambda=-1.81661038D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05715310 RMS(Int)= 0.00221225 Iteration 2 RMS(Cart)= 0.00340425 RMS(Int)= 0.00014805 Iteration 3 RMS(Cart)= 0.00001510 RMS(Int)= 0.00014788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66467 0.00003 0.00000 -0.00375 -0.00389 2.66077 R2 3.86310 -0.00339 0.00000 0.02026 0.02036 3.88346 R3 2.05352 0.00158 0.00000 0.00313 0.00313 2.05664 R4 2.85798 -0.00047 0.00000 -0.00430 -0.00430 2.85368 R5 2.66598 -0.00083 0.00000 0.00417 0.00413 2.67011 R6 2.05874 0.00008 0.00000 0.00010 0.00010 2.05885 R7 2.59404 0.00886 0.00000 0.01795 0.01809 2.61213 R8 2.06098 0.00022 0.00000 0.00047 0.00047 2.06146 R9 5.53280 0.00011 0.00000 0.09321 0.09317 5.62597 R10 2.06005 0.00046 0.00000 0.00085 0.00085 2.06090 R11 2.75141 0.00233 0.00000 0.00357 0.00357 2.75499 R12 2.37127 -0.00113 0.00000 -0.00569 -0.00569 2.36559 R13 2.68331 0.00120 0.00000 0.00094 0.00094 2.68425 R14 2.80977 -0.00574 0.00000 -0.01554 -0.01554 2.79424 R15 2.29567 0.00023 0.00000 0.00010 0.00010 2.29578 R16 2.54717 0.00448 0.00000 0.00598 0.00598 2.55316 R17 2.71689 -0.00010 0.00000 0.00026 0.00026 2.71715 R18 2.06007 0.00019 0.00000 0.00039 0.00039 2.06046 R19 2.06644 -0.00026 0.00000 -0.00057 -0.00057 2.06586 R20 2.06669 -0.00036 0.00000 -0.00088 -0.00088 2.06581 R21 2.31285 0.00036 0.00000 0.00064 0.00064 2.31349 R22 2.57109 0.00011 0.00000 0.00046 0.00046 2.57155 R23 2.71134 0.00009 0.00000 0.00008 0.00008 2.71142 R24 2.06116 0.00002 0.00000 0.00007 0.00007 2.06123 R25 2.06613 0.00000 0.00000 -0.00005 -0.00005 2.06609 R26 2.06775 0.00006 0.00000 0.00018 0.00018 2.06793 R27 2.66289 0.00029 0.00000 0.00006 0.00006 2.66295 R28 2.66391 0.00037 0.00000 0.00054 0.00054 2.66445 R29 2.62823 0.00007 0.00000 0.00028 0.00028 2.62851 R30 2.04937 0.00021 0.00000 0.00012 0.00012 2.04949 R31 2.64053 -0.00006 0.00000 -0.00012 -0.00012 2.64041 R32 2.05267 0.00001 0.00000 -0.00003 -0.00003 2.05264 R33 2.64113 -0.00011 0.00000 -0.00008 -0.00008 2.64105 R34 2.05375 -0.00001 0.00000 -0.00002 -0.00002 2.05373 R35 2.62884 0.00029 0.00000 0.00055 0.00055 2.62939 R36 2.05326 0.00003 0.00000 0.00011 0.00011 2.05337 R37 2.05169 -0.00011 0.00000 0.00016 0.00016 2.05184 R38 2.64586 -0.00039 0.00000 -0.00007 -0.00007 2.64579 R39 2.66182 -0.00008 0.00000 0.00063 0.00063 2.66246 R40 2.63997 -0.00029 0.00000 -0.00088 -0.00087 2.63910 R41 2.04407 0.00076 0.00000 0.00149 0.00149 2.04556 R42 2.63311 0.00014 0.00000 0.00050 0.00050 2.63361 R43 2.05352 -0.00003 0.00000 -0.00010 -0.00010 2.05343 R44 2.63793 0.00041 0.00000 0.00078 0.00077 2.63870 R45 2.05395 -0.00002 0.00000 -0.00004 -0.00004 2.05390 R46 2.63234 -0.00004 0.00000 -0.00017 -0.00018 2.63216 R47 2.05445 -0.00003 0.00000 -0.00007 -0.00007 2.05438 R48 2.05561 -0.00014 0.00000 -0.00048 -0.00048 2.05513 A1 1.70482 0.00077 0.00000 -0.00908 -0.00891 1.69591 A2 1.93791 -0.00040 0.00000 -0.00323 -0.00309 1.93482 A3 2.28149 -0.00065 0.00000 0.00568 0.00544 2.28693 A4 1.69622 0.00056 0.00000 0.00345 0.00332 1.69954 A5 1.83563 -0.00096 0.00000 -0.00092 -0.00087 1.83476 A6 1.89627 0.00092 0.00000 0.00206 0.00207 1.89835 A7 2.27526 -0.00111 0.00000 0.00299 0.00268 2.27794 A8 1.96775 0.00065 0.00000 -0.00071 -0.00064 1.96710 A9 1.96688 0.00045 0.00000 0.00286 0.00301 1.96989 A10 2.29061 -0.00029 0.00000 0.00515 0.00512 2.29573 A11 1.97099 -0.00072 0.00000 -0.00563 -0.00567 1.96531 A12 1.98800 0.00107 0.00000 0.00393 0.00392 1.99192 A13 1.39514 -0.00047 0.00000 -0.02021 -0.02013 1.37501 A14 1.99685 0.00010 0.00000 0.00236 0.00235 1.99919 A15 2.28452 -0.00039 0.00000 -0.00022 -0.00020 2.28431 A16 1.68611 0.00070 0.00000 0.01356 0.01356 1.69966 A17 1.82617 -0.00011 0.00000 0.00307 0.00298 1.82914 A18 1.98117 0.00028 0.00000 -0.00080 -0.00084 1.98034 A19 1.86096 -0.00058 0.00000 -0.00992 -0.00972 1.85124 A20 1.51066 -0.00060 0.00000 -0.01702 -0.01697 1.49368 A21 2.90676 0.00115 0.00000 0.02644 0.02626 2.93301 A22 2.04802 0.00191 0.00000 0.00397 0.00350 2.05151 A23 1.83099 -0.00323 0.00000 -0.01792 -0.01879 1.81220 A24 2.40286 0.00132 0.00000 0.01740 0.01649 2.41935 A25 2.23772 -0.00834 0.00000 -0.02871 -0.02871 2.20900 A26 1.92011 -0.00145 0.00000 -0.00401 -0.00402 1.91610 A27 2.12527 0.00979 0.00000 0.03279 0.03278 2.15806 A28 1.99692 0.00374 0.00000 0.01233 0.01233 2.00925 A29 1.83970 -0.00074 0.00000 -0.00342 -0.00342 1.83627 A30 1.92927 0.00041 0.00000 0.00179 0.00179 1.93106 A31 1.92978 0.00015 0.00000 0.00115 0.00114 1.93093 A32 1.93152 0.00014 0.00000 0.00031 0.00031 1.93183 A33 1.93029 0.00021 0.00000 0.00084 0.00085 1.93113 A34 1.90298 -0.00017 0.00000 -0.00068 -0.00068 1.90230 A35 2.16676 0.00053 0.00000 0.00150 0.00150 2.16826 A36 1.95494 0.00032 0.00000 0.00061 0.00061 1.95555 A37 2.16147 -0.00086 0.00000 -0.00210 -0.00210 2.15936 A38 2.00358 -0.00002 0.00000 -0.00001 -0.00001 2.00357 A39 1.83773 0.00019 0.00000 0.00079 0.00079 1.83852 A40 1.93545 -0.00003 0.00000 0.00012 0.00012 1.93557 A41 1.93715 -0.00001 0.00000 -0.00009 -0.00009 1.93706 A42 1.92907 -0.00005 0.00000 -0.00002 -0.00002 1.92906 A43 1.92571 -0.00006 0.00000 -0.00047 -0.00047 1.92524 A44 1.89859 -0.00003 0.00000 -0.00030 -0.00030 1.89829 A45 2.11728 -0.00038 0.00000 0.00047 0.00047 2.11775 A46 2.08994 0.00084 0.00000 0.00071 0.00071 2.09065 A47 2.06847 -0.00043 0.00000 -0.00080 -0.00080 2.06767 A48 2.10582 0.00020 0.00000 0.00030 0.00030 2.10612 A49 2.08002 -0.00008 0.00000 -0.00011 -0.00012 2.07990 A50 2.09679 -0.00012 0.00000 -0.00005 -0.00005 2.09674 A51 2.09758 0.00005 0.00000 0.00031 0.00031 2.09789 A52 2.08818 0.00002 0.00000 -0.00004 -0.00004 2.08815 A53 2.09741 -0.00008 0.00000 -0.00027 -0.00027 2.09715 A54 2.09140 0.00001 0.00000 -0.00009 -0.00009 2.09131 A55 2.09587 -0.00000 0.00000 0.00020 0.00020 2.09607 A56 2.09586 -0.00001 0.00000 -0.00009 -0.00009 2.09577 A57 2.09719 -0.00003 0.00000 -0.00031 -0.00031 2.09689 A58 2.09745 -0.00008 0.00000 -0.00024 -0.00024 2.09721 A59 2.08850 0.00010 0.00000 0.00055 0.00055 2.08905 A60 2.10540 0.00018 0.00000 0.00071 0.00070 2.10610 A61 2.08530 -0.00010 0.00000 -0.00069 -0.00069 2.08460 A62 2.09182 -0.00008 0.00000 -0.00001 -0.00001 2.09182 A63 2.23308 -0.00289 0.00000 -0.00562 -0.00563 2.22746 A64 1.98974 0.00228 0.00000 0.00466 0.00465 1.99439 A65 2.05712 0.00064 0.00000 0.00107 0.00108 2.05820 A66 2.10577 -0.00009 0.00000 -0.00035 -0.00038 2.10539 A67 2.10280 -0.00008 0.00000 0.00138 0.00133 2.10413 A68 2.07441 0.00018 0.00000 -0.00071 -0.00076 2.07365 A69 2.10928 -0.00017 0.00000 -0.00015 -0.00015 2.10913 A70 2.07768 -0.00001 0.00000 -0.00084 -0.00085 2.07684 A71 2.09623 0.00018 0.00000 0.00100 0.00099 2.09722 A72 2.08028 0.00013 0.00000 0.00044 0.00043 2.08071 A73 2.10217 -0.00012 0.00000 -0.00045 -0.00045 2.10172 A74 2.10071 -0.00002 0.00000 -0.00001 -0.00001 2.10069 A75 2.09368 -0.00003 0.00000 -0.00019 -0.00021 2.09347 A76 2.10041 0.00009 0.00000 0.00049 0.00048 2.10089 A77 2.08907 -0.00006 0.00000 -0.00033 -0.00033 2.08874 A78 2.12000 -0.00048 0.00000 -0.00091 -0.00092 2.11908 A79 2.07771 0.00038 0.00000 0.00129 0.00128 2.07899 A80 2.08546 0.00010 0.00000 -0.00034 -0.00034 2.08511 D1 1.07407 -0.00083 0.00000 0.02092 0.02107 1.09515 D2 -1.62888 -0.00099 0.00000 0.00576 0.00586 -1.62302 D3 2.83306 0.00002 0.00000 0.02022 0.02036 2.85343 D4 0.13011 -0.00014 0.00000 0.00506 0.00515 0.13526 D5 -0.97983 0.00015 0.00000 0.02829 0.02839 -0.95145 D6 2.60040 -0.00001 0.00000 0.01313 0.01317 2.61357 D7 -1.01463 -0.00081 0.00000 -0.01701 -0.01723 -1.03185 D8 2.17240 -0.00088 0.00000 -0.07712 -0.07641 2.09599 D9 -2.97743 -0.00066 0.00000 -0.01263 -0.01299 -2.99042 D10 0.20960 -0.00073 0.00000 -0.07274 -0.07217 0.13743 D11 1.35796 -0.00160 0.00000 -0.01577 -0.01612 1.34184 D12 -1.73819 -0.00167 0.00000 -0.07589 -0.07530 -1.81350 D13 1.68096 -0.00071 0.00000 -0.03798 -0.03794 1.64302 D14 -1.54980 -0.00030 0.00000 -0.03641 -0.03638 -1.58618 D15 -0.31899 -0.00039 0.00000 -0.02740 -0.02747 -0.34646 D16 2.73343 0.00003 0.00000 -0.02583 -0.02591 2.70753 D17 -2.12014 -0.00095 0.00000 -0.03160 -0.03156 -2.15169 D18 0.93229 -0.00054 0.00000 -0.03003 -0.02999 0.90229 D19 0.28228 -0.00006 0.00000 0.00271 0.00275 0.28502 D20 -2.56159 -0.00047 0.00000 -0.01254 -0.01250 -2.57409 D21 2.98540 0.00014 0.00000 0.01716 0.01726 3.00266 D22 0.14154 -0.00027 0.00000 0.00191 0.00201 0.14355 D23 -1.01970 0.00034 0.00000 -0.00873 -0.00873 -1.02844 D24 -2.63829 -0.00021 0.00000 -0.01439 -0.01443 -2.65272 D25 0.73786 -0.00020 0.00000 -0.02180 -0.02181 0.71604 D26 1.82189 0.00052 0.00000 0.00537 0.00543 1.82732 D27 0.20331 -0.00004 0.00000 -0.00030 -0.00027 0.20304 D28 -2.70373 -0.00003 0.00000 -0.00770 -0.00765 -2.71138 D29 0.62894 0.00037 0.00000 -0.00228 -0.00241 0.62653 D30 -2.56079 0.00037 0.00000 -0.00205 -0.00160 -2.56239 D31 2.61342 0.00034 0.00000 -0.00280 -0.00311 2.61031 D32 -0.57631 0.00035 0.00000 -0.00258 -0.00230 -0.57861 D33 -1.63744 0.00086 0.00000 0.00187 0.00161 -1.63583 D34 1.45602 0.00086 0.00000 0.00209 0.00242 1.45844 D35 0.42364 0.00012 0.00000 0.00970 0.00967 0.43331 D36 -2.85109 0.00038 0.00000 0.01302 0.01299 -2.83809 D37 1.98161 -0.00071 0.00000 -0.01491 -0.01488 1.96672 D38 -1.29312 -0.00045 0.00000 -0.01160 -0.01156 -1.30468 D39 -2.48506 0.00015 0.00000 0.00202 0.00201 -2.48304 D40 0.52340 0.00040 0.00000 0.00534 0.00533 0.52873 D41 0.26159 -0.00085 0.00000 0.00901 0.00911 0.27070 D42 -2.94523 -0.00091 0.00000 0.09382 0.09454 -2.85069 D43 -2.67208 0.00014 0.00000 0.03114 0.03100 -2.64108 D44 0.40428 0.00009 0.00000 0.11594 0.11643 0.52071 D45 -1.64588 0.00078 0.00000 0.01276 0.01269 -1.63319 D46 1.49008 0.00073 0.00000 0.01316 0.01309 1.50316 D47 1.29624 -0.00021 0.00000 -0.00925 -0.00918 1.28706 D48 -1.85100 -0.00026 0.00000 -0.00885 -0.00878 -1.85978 D49 -0.08592 0.00004 0.00000 -0.07408 -0.07409 -0.16001 D50 3.06917 -0.00034 0.00000 -0.08009 -0.08003 2.98914 D51 3.11562 -0.00002 0.00000 -0.15242 -0.15248 2.96314 D52 -0.01247 -0.00040 0.00000 -0.15843 -0.15842 -0.17089 D53 3.13670 0.00013 0.00000 -0.00134 -0.00126 3.13544 D54 0.00758 -0.00007 0.00000 -0.00636 -0.00644 0.00114 D55 -3.13357 -0.00006 0.00000 -0.00968 -0.00968 3.13994 D56 -1.04585 -0.00011 0.00000 -0.01037 -0.01037 -1.05622 D57 1.06309 0.00005 0.00000 -0.00928 -0.00928 1.05382 D58 3.10300 -0.00007 0.00000 0.00259 0.00259 3.10559 D59 -0.04422 -0.00011 0.00000 0.00301 0.00300 -0.04121 D60 -3.09033 0.00001 0.00000 0.01162 0.01162 -3.07871 D61 -1.00341 0.00004 0.00000 0.01213 0.01213 -0.99128 D62 1.10905 -0.00002 0.00000 0.01176 0.01176 1.12082 D63 3.02693 0.00029 0.00000 0.00043 0.00043 3.02736 D64 -0.07892 0.00008 0.00000 -0.00399 -0.00399 -0.08292 D65 0.01688 -0.00006 0.00000 -0.00296 -0.00295 0.01393 D66 -3.08897 -0.00026 0.00000 -0.00738 -0.00738 -3.09635 D67 -3.04699 -0.00017 0.00000 0.00110 0.00110 -3.04589 D68 0.13399 -0.00026 0.00000 0.00095 0.00095 0.13494 D69 -0.03483 0.00007 0.00000 0.00442 0.00442 -0.03041 D70 -3.13703 -0.00001 0.00000 0.00427 0.00427 -3.13276 D71 0.00579 0.00000 0.00000 -0.00077 -0.00076 0.00503 D72 -3.13229 -0.00007 0.00000 -0.00176 -0.00176 -3.13404 D73 3.11130 0.00021 0.00000 0.00370 0.00370 3.11501 D74 -0.02677 0.00014 0.00000 0.00271 0.00271 -0.02406 D75 -0.01105 0.00003 0.00000 0.00308 0.00308 -0.00797 D76 -3.14098 0.00001 0.00000 0.00111 0.00111 -3.13987 D77 3.12701 0.00010 0.00000 0.00407 0.00407 3.13108 D78 -0.00292 0.00009 0.00000 0.00210 0.00210 -0.00081 D79 -0.00685 -0.00001 0.00000 -0.00160 -0.00161 -0.00845 D80 -3.13945 0.00001 0.00000 -0.00200 -0.00200 -3.14146 D81 3.12308 0.00001 0.00000 0.00037 0.00037 3.12345 D82 -0.00952 0.00002 0.00000 -0.00003 -0.00003 -0.00955 D83 0.03011 -0.00004 0.00000 -0.00217 -0.00217 0.02794 D84 3.13216 0.00005 0.00000 -0.00203 -0.00204 3.13013 D85 -3.12042 -0.00006 0.00000 -0.00178 -0.00178 -3.12220 D86 -0.01837 0.00003 0.00000 -0.00165 -0.00165 -0.02001 D87 3.07043 0.00028 0.00000 0.00232 0.00231 3.07274 D88 -0.09328 0.00055 0.00000 0.01900 0.01900 -0.07428 D89 0.02098 -0.00021 0.00000 0.00056 0.00056 0.02154 D90 3.14046 0.00006 0.00000 0.01724 0.01725 -3.12548 D91 -3.08675 -0.00014 0.00000 -0.00839 -0.00839 -3.09514 D92 0.04899 -0.00000 0.00000 -0.00078 -0.00078 0.04821 D93 -0.02467 0.00002 0.00000 -0.00739 -0.00738 -0.03206 D94 3.11106 0.00016 0.00000 0.00022 0.00023 3.11129 D95 -0.00783 0.00023 0.00000 0.00523 0.00523 -0.00260 D96 3.13198 0.00017 0.00000 0.00542 0.00542 3.13740 D97 -3.12766 -0.00004 0.00000 -0.01120 -0.01120 -3.13886 D98 0.01215 -0.00010 0.00000 -0.01102 -0.01101 0.00114 D99 -0.00257 -0.00002 0.00000 -0.00423 -0.00422 -0.00679 D100 -3.13588 -0.00009 0.00000 -0.00128 -0.00128 -3.13716 D101 3.14082 0.00003 0.00000 -0.00442 -0.00441 3.13641 D102 0.00751 -0.00003 0.00000 -0.00147 -0.00147 0.00604 D103 -0.00091 -0.00018 0.00000 -0.00254 -0.00254 -0.00345 D104 -3.13438 -0.00002 0.00000 0.00300 0.00300 -3.13138 D105 3.13241 -0.00011 0.00000 -0.00548 -0.00548 3.12693 D106 -0.00106 0.00004 0.00000 0.00006 0.00006 -0.00100 D107 0.01489 0.00017 0.00000 0.00845 0.00845 0.02334 D108 -3.12082 0.00003 0.00000 0.00080 0.00080 -3.12001 D109 -3.13478 0.00002 0.00000 0.00295 0.00295 -3.13183 D110 0.01270 -0.00013 0.00000 -0.00470 -0.00469 0.00801 Item Value Threshold Converged? Maximum Force 0.009787 0.000450 NO RMS Force 0.001298 0.000300 NO Maximum Displacement 0.384751 0.001800 NO RMS Displacement 0.058366 0.001200 NO Predicted change in Energy=-8.575582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199809 -0.151246 -0.229391 2 6 0 0.107563 -0.558574 1.115264 3 6 0 1.087577 -0.595747 2.132446 4 6 0 2.327327 0.007207 2.233237 5 6 0 2.664468 -1.598442 -0.251024 6 6 0 1.557389 -1.570338 -0.834656 7 6 0 0.846270 -2.307766 -1.900912 8 8 0 -0.327429 -2.200899 -2.195741 9 8 0 1.699825 -3.152296 -2.520276 10 6 0 1.122386 -3.936873 -3.577832 11 1 0 1.940181 -4.548910 -3.959246 12 1 0 0.315312 -4.566498 -3.194023 13 1 0 0.725530 -3.290094 -4.364738 14 6 0 4.018997 -1.737099 0.153556 15 8 0 4.925729 -1.000027 -0.211605 16 8 0 4.193384 -2.785270 1.003686 17 6 0 5.550160 -3.008145 1.413804 18 1 0 5.521558 -3.908732 2.028517 19 1 0 6.200276 -3.155936 0.547277 20 1 0 5.927365 -2.162282 1.996668 21 1 0 3.045974 -0.534762 2.849014 22 6 0 2.767904 1.349160 1.872045 23 6 0 1.862244 2.427235 1.814554 24 6 0 2.316182 3.724689 1.601725 25 6 0 3.681065 3.973453 1.435884 26 6 0 4.592461 2.915511 1.493820 27 6 0 4.144093 1.618947 1.726021 28 1 0 4.855133 0.799044 1.759474 29 1 0 5.655112 3.102733 1.365722 30 1 0 4.034030 4.988062 1.271290 31 1 0 1.604033 4.544153 1.567454 32 1 0 0.805304 2.238443 1.967741 33 1 0 0.932264 -1.416083 2.834542 34 1 0 -0.707787 -1.260486 1.287083 35 1 0 -0.649380 -0.516224 -0.803957 36 6 0 0.681652 1.141856 -0.842680 37 6 0 1.965855 1.437041 -1.315913 38 6 0 2.232642 2.660739 -1.933772 39 6 0 1.228301 3.613210 -2.096087 40 6 0 -0.060420 3.329353 -1.639589 41 6 0 -0.329510 2.104083 -1.034262 42 1 0 -1.340477 1.883147 -0.699826 43 1 0 -0.860240 4.054885 -1.765049 44 1 0 1.442626 4.561685 -2.581644 45 1 0 3.239811 2.863601 -2.287626 46 1 0 2.771121 0.722257 -1.204736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408020 0.000000 3 C 2.562027 1.412964 0.000000 4 C 3.258217 2.548985 1.382278 0.000000 5 C 2.858214 3.079907 3.028681 2.977134 0.000000 6 C 2.055040 2.632080 3.158203 3.534604 1.251815 7 C 2.804011 3.564082 4.388305 4.964255 2.555605 8 O 2.888874 3.721452 4.828246 5.615988 3.618885 9 O 4.062573 4.741291 5.344026 5.742134 2.914533 10 C 5.137527 5.870938 6.616012 7.125740 4.349015 11 H 6.023302 6.710583 7.311850 7.697723 4.793826 12 H 5.319477 5.888681 6.688387 7.377136 4.794698 13 H 5.218222 6.154145 7.043009 7.547929 4.852197 14 C 4.153044 4.196799 3.716439 3.198348 1.420444 15 O 4.801569 5.016989 4.515466 3.707218 2.339435 16 O 4.940364 4.654519 3.964107 3.576575 2.306608 17 C 6.283965 5.975900 5.123550 4.488928 3.617476 18 H 6.894770 6.431868 5.535961 5.057628 4.323969 19 H 6.755514 6.647559 5.933550 5.277089 3.945252 20 H 6.465640 6.100725 5.088813 4.209860 4.002066 21 H 4.210025 3.411849 2.086267 1.090580 3.299575 22 C 3.641753 3.359997 2.583403 1.457877 3.634072 23 C 3.686457 3.533124 3.136811 2.499627 4.595242 24 C 4.780678 4.843653 4.522975 3.770756 5.647097 25 C 5.648488 5.780310 5.299903 4.266086 5.909750 26 C 5.627596 5.685673 5.002098 3.759761 5.209358 27 C 4.744954 4.626899 3.796359 2.481051 4.055809 28 H 5.150794 4.979715 4.034729 2.690960 3.819563 29 H 6.549282 6.651556 5.926972 4.626988 5.801626 30 H 6.585269 6.797547 6.371977 5.352298 6.897476 31 H 5.219891 5.336827 5.196587 4.642230 6.493293 32 H 3.302215 3.006138 2.852970 2.713937 4.806359 33 H 3.394700 2.090782 1.090877 2.081711 3.543233 34 H 2.086585 1.089495 2.092808 3.422597 3.721839 35 H 1.088328 2.063532 3.412595 4.284777 3.529663 36 C 1.510102 2.656047 3.469209 3.668371 3.433781 37 C 2.611916 3.653266 4.098144 3.843379 3.291840 38 C 3.865822 4.916966 5.333855 4.941069 4.599863 39 C 4.325907 5.382621 5.967881 5.740572 5.712105 40 C 3.764432 4.767957 5.563502 5.633540 5.799680 41 C 2.452449 3.449818 4.396050 4.704490 4.825563 42 H 2.594716 3.369477 4.479077 5.057154 5.325643 43 H 4.601466 5.524206 6.372820 6.521547 6.831979 44 H 5.411969 6.454965 6.996271 6.686483 6.698646 45 H 4.750500 5.753427 6.011343 5.424926 4.938482 46 H 2.885472 3.757321 3.963362 3.539479 2.511292 6 7 8 9 10 6 C 0.000000 7 C 1.478646 0.000000 8 O 2.408879 1.214872 0.000000 9 O 2.316073 1.351073 2.262794 0.000000 10 C 3.648936 2.354207 2.650612 1.437853 0.000000 11 H 4.333761 3.233590 3.710143 2.019638 1.090346 12 H 4.010778 2.656298 2.646835 2.090640 1.093209 13 H 4.013855 2.655180 2.645678 2.090521 1.093178 14 C 2.657798 3.822656 4.962432 3.811918 5.210817 15 O 3.472631 4.604990 5.742348 4.513168 5.867023 16 O 3.435700 4.457339 5.569163 4.332534 5.634494 17 C 4.802613 5.796935 6.944532 5.506618 6.736776 18 H 5.420377 6.313622 7.414290 5.989103 7.126335 19 H 5.097084 5.947975 7.144731 5.446463 6.588729 20 H 5.240562 6.405453 7.529956 6.265382 7.570472 21 H 4.105816 5.526666 6.293284 6.123143 7.521895 22 C 4.161135 5.594730 6.223416 6.379372 7.768593 23 C 4.805396 6.103862 6.503596 7.067411 8.374191 24 C 5.877842 7.128788 7.518113 8.041374 9.324832 25 C 6.356018 7.656630 8.208493 8.387658 9.708627 26 C 5.895447 7.269166 7.999740 7.829342 9.204251 27 C 4.839384 6.280872 7.068660 6.838877 8.254011 28 H 4.818569 6.254734 7.176514 6.624600 8.052897 29 H 6.593223 7.941622 8.752333 8.358867 9.723188 30 H 7.319929 8.570518 9.095262 9.278465 10.566272 31 H 6.569574 7.717031 7.961653 8.715161 9.931453 32 H 4.788097 5.969604 6.190754 7.071247 8.305929 33 H 3.725263 4.819442 5.244665 5.681343 6.892682 34 H 3.119103 3.698000 3.627550 4.885849 5.846365 35 H 2.445798 2.578741 2.208812 3.925989 4.747039 36 C 2.850083 3.612042 3.744734 4.721308 5.785222 37 C 3.072911 3.952123 4.389517 4.752187 5.891237 38 C 4.423351 5.158406 5.500738 5.866793 6.889418 39 C 5.344967 5.936497 6.019476 6.795170 7.694838 40 C 5.222278 5.715548 5.564557 6.773909 7.612743 41 C 4.135408 4.647360 4.458914 5.827174 6.713487 42 H 4.510251 4.877318 4.465811 6.157367 6.944152 43 H 6.193035 6.588927 6.293188 7.685555 8.431203 44 H 6.377056 6.928810 7.001041 7.718512 8.562735 45 H 4.959988 5.711535 6.195387 6.214234 7.238409 46 H 2.620324 3.656604 4.373551 4.229714 5.482463 11 12 13 14 15 11 H 0.000000 12 H 1.796128 0.000000 13 H 1.795667 1.779904 0.000000 14 C 5.398416 5.738385 5.802905 0.000000 15 O 5.962623 6.547554 6.335187 1.224246 0.000000 16 O 5.728704 5.986065 6.410993 1.360807 2.280428 17 C 6.653989 7.145919 7.533133 2.355471 2.657895 18 H 7.006382 7.403551 8.016128 3.238697 3.719371 19 H 6.355906 7.114760 7.356544 2.631747 2.616928 20 H 7.554240 8.013655 8.294488 2.686952 2.688974 21 H 7.980512 7.760780 8.063159 3.107713 3.621786 22 C 8.335245 8.165492 8.036880 3.747457 3.810051 23 C 9.055906 8.740202 8.494917 4.975156 5.023583 24 C 9.975881 9.785011 9.345375 5.901517 5.693930 25 C 10.235662 10.280811 9.754051 5.862505 5.385064 26 C 9.617073 9.810725 9.369386 4.875649 4.283805 27 C 8.673058 8.782147 8.537131 3.708280 3.350280 28 H 8.354719 8.598613 8.442787 3.116107 2.669606 29 H 10.035120 10.398165 9.899858 5.250732 4.455626 30 H 11.076847 11.182910 10.546983 6.817429 6.233082 31 H 10.646183 10.360329 9.866007 6.876430 6.703480 32 H 9.082141 8.555181 8.406627 5.424392 5.675838 33 H 7.548911 6.830032 7.442062 4.101056 5.039829 34 H 6.734199 5.661869 6.173879 4.884111 5.835273 35 H 5.737965 4.800809 4.718463 4.919463 5.627325 36 C 6.609213 6.184523 5.661184 4.518711 4.795635 37 C 6.543660 6.503389 5.760169 4.055848 3.989944 38 C 7.494473 7.582700 6.602530 5.185459 4.860020 39 C 8.402282 8.303411 7.283897 6.440084 6.205175 40 C 8.452825 8.056172 7.201475 6.747292 6.756061 41 C 7.613761 7.041095 6.426689 5.922424 6.158718 42 H 7.921989 7.110596 6.668013 6.523681 6.914940 43 H 9.310325 8.817716 7.951211 7.812495 7.838543 44 H 9.227584 9.217894 8.083569 7.334418 6.977230 45 H 7.709000 8.036207 6.964479 5.266208 4.698916 46 H 6.005247 6.161103 5.501729 3.074180 2.931708 16 17 18 19 20 16 O 0.000000 17 C 1.434821 0.000000 18 H 2.019032 1.090755 0.000000 19 H 2.091248 1.093326 1.794834 0.000000 20 H 2.093040 1.094303 1.793260 1.778359 0.000000 21 H 3.128349 3.801105 4.264435 4.702995 3.417269 22 C 4.458649 5.190091 5.937383 5.816535 4.725246 23 C 5.767315 6.580629 7.319893 7.183057 6.133680 24 C 6.801551 7.471612 8.290096 7.971264 6.917590 25 C 6.791877 7.227497 8.115877 7.613424 6.558017 26 C 5.735712 6.001108 6.907924 6.351652 5.274354 27 C 4.463331 4.846079 5.704747 5.330744 4.189391 28 H 3.722423 3.885517 4.762317 4.349793 3.158385 29 H 6.077524 6.111969 7.043988 6.335455 5.309670 30 H 7.779569 8.139919 9.052020 8.458222 7.432247 31 H 7.793780 8.522484 9.327960 9.025385 7.990725 32 H 6.135648 7.095576 7.748193 7.760333 6.752979 33 H 3.982663 5.087054 5.284372 6.000884 5.119558 34 H 5.140696 6.498636 6.809381 7.201484 6.733646 35 H 5.645220 7.040059 7.590290 7.464027 7.335297 36 C 5.582441 6.783554 7.561541 7.131494 6.818851 37 C 5.307573 6.329161 7.239166 6.518991 6.294592 38 C 6.490931 7.372140 8.347134 7.465349 7.236081 39 C 7.703301 8.651020 9.592915 8.805069 8.496361 40 C 7.903820 8.998095 9.849028 9.275649 8.901348 41 C 6.965312 8.166911 8.931380 8.532712 8.157015 42 H 7.437721 8.710514 9.384948 9.154812 8.744033 43 H 8.943865 10.054090 10.887501 10.353438 9.943604 44 H 8.625486 9.494092 10.470876 9.590988 9.289002 45 H 6.606950 7.315443 8.348650 7.282572 7.130051 46 H 4.382089 5.338138 6.282108 5.465257 5.341482 21 22 23 24 25 21 H 0.000000 22 C 2.140316 0.000000 23 C 3.353319 1.409174 0.000000 24 C 4.497916 2.433159 1.390950 0.000000 25 C 4.766999 2.812652 2.417083 1.397245 0.000000 26 C 4.016535 2.434238 2.792018 2.418234 1.397583 27 C 2.665602 1.409965 2.422395 2.791211 2.417080 28 H 2.497837 2.161440 3.407554 3.876926 3.400003 29 H 4.715837 3.415750 3.878607 3.404553 2.158689 30 H 5.828125 3.899434 3.401414 2.157846 1.086787 31 H 5.432952 3.413994 2.146875 1.086210 2.158025 32 H 3.672589 2.156799 1.084542 2.150731 3.400461 33 H 2.290133 3.455799 4.083667 5.464668 6.209610 34 H 4.130015 4.385529 4.525768 5.839123 6.832151 35 H 5.196170 4.724244 4.672131 5.706768 6.627733 36 C 4.693578 3.430038 3.179133 3.913799 4.712353 37 C 4.732999 3.288478 3.284972 3.724067 4.116761 38 C 5.809284 4.060910 3.773813 3.693062 3.895604 39 C 6.705492 4.821034 4.135399 3.856128 4.315164 40 C 6.687946 4.924648 4.054819 4.038643 4.885909 41 C 5.782493 4.313990 3.608873 4.071176 5.067630 42 H 6.138526 4.876317 4.107988 4.696761 5.843503 43 H 7.590319 5.806275 4.782753 4.640458 5.556623 44 H 7.618172 5.649073 4.904948 4.354795 4.636503 45 H 6.162103 4.451864 4.349251 4.089207 3.910371 46 H 4.253061 3.140000 3.584566 4.134947 4.286157 26 27 28 29 30 26 C 0.000000 27 C 1.391413 0.000000 28 H 2.149186 1.085789 0.000000 29 H 1.086595 2.148166 2.470220 0.000000 30 H 2.157969 3.401445 4.296557 2.488230 0.000000 31 H 3.404203 3.877355 4.963100 4.304606 2.487901 32 H 3.876283 3.404367 4.303064 4.962868 4.297687 33 H 5.827288 4.555883 4.631572 6.699434 7.285449 34 H 6.750875 5.659023 5.950706 7.715591 7.844069 35 H 6.673341 5.825558 6.212953 7.586236 7.519184 36 C 4.888712 4.337550 4.930180 5.784236 5.522735 37 C 4.120622 3.745821 4.267667 4.855545 4.855998 38 C 4.169177 4.258293 4.897289 4.774445 4.351305 39 C 4.969082 5.204559 5.994897 5.642815 4.593643 40 C 5.624839 5.650730 6.489897 6.461467 5.290468 41 C 5.592442 5.278981 6.032298 6.524793 5.716063 42 H 6.409182 6.002920 6.753446 7.395414 6.512382 43 H 6.453708 6.569986 7.462457 7.290963 5.834728 44 H 5.407472 5.874829 6.681915 5.954433 4.662861 45 H 4.016427 4.298401 4.821896 4.386093 4.220190 46 H 3.925537 3.358339 3.624299 4.537766 5.091437 31 32 33 34 35 31 H 0.000000 32 H 2.472750 0.000000 33 H 6.130351 3.758062 0.000000 34 H 6.254355 3.872370 2.260223 0.000000 35 H 6.025684 4.169725 4.068171 2.220312 0.000000 36 C 4.270264 3.019314 4.486404 3.498240 2.126588 37 C 4.254276 3.573724 5.141489 4.604412 3.304058 38 C 4.025044 4.175815 6.406893 5.864814 4.435721 39 C 3.798600 4.310870 7.049292 6.240768 4.716726 40 C 3.811990 3.866832 6.597154 5.481890 3.979148 41 C 4.057272 3.212145 5.380640 4.105127 2.649786 42 H 4.570739 3.441878 5.342474 3.772338 2.499088 43 H 4.173440 4.472943 7.368908 6.131225 4.675809 44 H 4.152273 5.147867 8.082651 7.313618 5.772506 45 H 4.512390 4.942246 7.062370 6.735739 5.361931 46 H 4.863540 4.028382 4.926424 4.716273 3.659820 36 37 38 39 40 36 C 0.000000 37 C 1.400093 0.000000 38 C 2.429621 1.396553 0.000000 39 C 2.824437 2.426596 1.393645 0.000000 40 C 2.443538 2.791308 2.406599 1.396340 0.000000 41 C 1.408912 2.406859 2.771931 2.414893 1.392881 42 H 2.158455 3.392699 3.859333 3.397247 2.147839 43 H 3.422562 3.878355 3.396767 2.160247 1.087129 44 H 3.911305 3.411634 2.158115 1.086879 2.159921 45 H 3.405357 2.145289 1.086626 2.155173 3.395350 46 H 2.161719 1.082465 2.139899 3.395940 3.873457 41 42 43 44 45 41 C 0.000000 42 H 1.087528 0.000000 43 H 2.149733 2.466125 0.000000 44 H 3.402156 4.296681 2.495369 0.000000 45 H 3.858476 4.945851 4.301472 2.489942 0.000000 46 H 3.398884 4.302074 4.960558 4.289753 2.444929 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.387539 1.476805 1.254809 2 6 0 -0.342326 0.637135 2.384160 3 6 0 0.006656 -0.727116 2.500332 4 6 0 0.678284 -1.577671 1.642331 5 6 0 -1.623292 -0.744408 -0.052291 6 6 0 -1.847670 0.453669 0.232852 7 6 0 -2.929095 1.448963 0.070669 8 8 0 -2.989360 2.543931 0.593476 9 8 0 -3.879352 0.961069 -0.756597 10 6 0 -4.995001 1.837819 -0.989103 11 1 0 -5.650666 1.292483 -1.668490 12 1 0 -5.510752 2.062154 -0.051670 13 1 0 -4.660981 2.773924 -1.444268 14 6 0 -1.547402 -2.050552 -0.605363 15 8 0 -0.918543 -2.334801 -1.616559 16 8 0 -2.252564 -2.956396 0.125382 17 6 0 -2.254304 -4.288695 -0.407242 18 1 0 -2.907626 -4.862027 0.251701 19 1 0 -2.637851 -4.298948 -1.431033 20 1 0 -1.245599 -4.712971 -0.404981 21 1 0 0.405925 -2.629027 1.741499 22 6 0 1.853626 -1.358676 0.808053 23 6 0 2.802528 -0.366155 1.124690 24 6 0 3.984597 -0.257565 0.399664 25 6 0 4.242417 -1.131831 -0.659337 26 6 0 3.312996 -2.123922 -0.983637 27 6 0 2.138348 -2.248152 -0.248245 28 1 0 1.414610 -3.013724 -0.511001 29 1 0 3.507956 -2.806828 -1.806023 30 1 0 5.167276 -1.046488 -1.223657 31 1 0 4.707595 0.509229 0.662634 32 1 0 2.614524 0.296952 1.962051 33 1 0 -0.549695 -1.236597 3.288313 34 1 0 -0.995417 0.976936 3.187283 35 1 0 -0.965805 2.375052 1.462701 36 6 0 0.662399 1.803617 0.219805 37 6 0 0.860071 1.186856 -1.021482 38 6 0 1.830919 1.662282 -1.905670 39 6 0 2.621731 2.761172 -1.575062 40 6 0 2.429090 3.394255 -0.345484 41 6 0 1.452573 2.927711 0.531367 42 1 0 1.295436 3.439002 1.478259 43 1 0 3.028942 4.258817 -0.072429 44 1 0 3.372492 3.127944 -2.270147 45 1 0 1.964489 1.161002 -2.860465 46 1 0 0.266054 0.329434 -1.310790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2587867 0.1886637 0.1364762 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2299.8855497345 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.91D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999925 0.003247 0.002984 -0.011417 Ang= 1.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12160824 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.000098262 -0.000348224 -0.000794343 2 6 0.000979549 -0.000132853 -0.000183378 3 6 0.002000700 -0.000129138 -0.000470332 4 6 -0.001363266 -0.000622697 -0.000030229 5 6 0.000147601 -0.003009185 -0.001740504 6 6 -0.001220946 0.001981578 0.001563898 7 6 -0.000033216 0.000626742 -0.000301227 8 8 0.000777517 -0.001975949 -0.001045910 9 8 -0.001025541 0.000259509 0.000014713 10 6 -0.000149883 0.000281755 0.000201259 11 1 -0.000102577 0.000000383 -0.000007687 12 1 -0.000044942 -0.000095015 0.000075795 13 1 0.000003757 0.000133933 -0.000023765 14 6 0.000410847 0.001518458 0.001050736 15 8 -0.000024561 -0.000161860 0.000122439 16 8 -0.000015777 0.000039806 -0.000280323 17 6 -0.000015961 -0.000098484 -0.000140179 18 1 -0.000005666 0.000025319 0.000018148 19 1 -0.000017673 0.000007297 0.000016997 20 1 -0.000019543 0.000049095 0.000014357 21 1 -0.000339009 0.000075106 0.000569991 22 6 -0.000220993 0.000290600 0.000291984 23 6 0.000119289 0.000262762 0.000002252 24 6 -0.000098973 -0.000051517 0.000127757 25 6 0.000024546 -0.000068060 -0.000148177 26 6 -0.000014098 -0.000019917 -0.000102058 27 6 0.000020172 0.000083114 -0.000547728 28 1 -0.000029241 0.000038389 0.000229399 29 1 -0.000013605 0.000025139 0.000014985 30 1 -0.000010519 0.000009233 0.000032418 31 1 -0.000002199 0.000032338 -0.000013800 32 1 -0.000179456 -0.000026982 -0.000043490 33 1 0.000120217 0.000190622 0.000187237 34 1 -0.000083080 0.000192764 0.000291902 35 1 -0.000152509 0.000221500 0.000627866 36 6 -0.000334869 0.000322814 -0.000696584 37 6 0.000412615 0.000162847 0.001089989 38 6 0.000091301 0.000119982 -0.000106485 39 6 -0.000026946 -0.000157347 -0.000184513 40 6 0.000248392 0.000070408 0.000033185 41 6 0.000285430 -0.000217216 -0.000073362 42 1 -0.000004997 -0.000008450 0.000081001 43 1 -0.000005624 -0.000018017 -0.000022971 44 1 0.000032774 0.000039037 0.000080334 45 1 -0.000009912 0.000070452 -0.000006421 46 1 -0.000010862 0.000009928 0.000224824 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009185 RMS 0.000562801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002698451 RMS 0.000444513 Search for a saddle point. Step number 35 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01905 -0.00178 0.00399 0.00790 0.00880 Eigenvalues --- 0.01162 0.01188 0.01210 0.01573 0.01738 Eigenvalues --- 0.01774 0.01891 0.01928 0.02037 0.02105 Eigenvalues --- 0.02112 0.02123 0.02126 0.02139 0.02150 Eigenvalues --- 0.02151 0.02152 0.02158 0.02160 0.02162 Eigenvalues --- 0.02171 0.02189 0.02284 0.02300 0.02385 Eigenvalues --- 0.02507 0.02831 0.04011 0.04575 0.04918 Eigenvalues --- 0.05332 0.05629 0.06505 0.06921 0.07496 Eigenvalues --- 0.07858 0.08571 0.09441 0.10163 0.10172 Eigenvalues --- 0.10637 0.10644 0.14324 0.15504 0.15879 Eigenvalues --- 0.15994 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16007 0.16012 0.16023 0.16036 0.16058 Eigenvalues --- 0.16103 0.18589 0.19979 0.21999 0.22002 Eigenvalues --- 0.22022 0.22026 0.22092 0.23491 0.23676 Eigenvalues --- 0.23965 0.24880 0.24934 0.25007 0.25021 Eigenvalues --- 0.25065 0.25406 0.27205 0.30086 0.31427 Eigenvalues --- 0.31536 0.32535 0.33405 0.34424 0.34443 Eigenvalues --- 0.34444 0.34452 0.34456 0.34498 0.34755 Eigenvalues --- 0.34762 0.34777 0.34778 0.34880 0.34975 Eigenvalues --- 0.35149 0.35154 0.35175 0.35181 0.35182 Eigenvalues --- 0.35188 0.35246 0.35334 0.35566 0.36726 Eigenvalues --- 0.37863 0.39798 0.40045 0.41578 0.41747 Eigenvalues --- 0.42018 0.42076 0.44992 0.45343 0.45710 Eigenvalues --- 0.45935 0.46394 0.46411 0.46462 0.46737 Eigenvalues --- 0.47771 0.54230 0.55217 0.60089 0.65237 Eigenvalues --- 0.96788 0.97825 Eigenvectors required to have negative eigenvalues: R2 R9 D25 D14 D5 1 -0.59378 -0.55053 0.17999 0.16996 -0.16546 D6 D13 D28 A24 D52 1 -0.14984 0.14428 0.13981 -0.12856 0.10914 RFO step: Lambda0=3.184230727D-06 Lambda=-2.59969167D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13598373 RMS(Int)= 0.01484657 Iteration 2 RMS(Cart)= 0.02887291 RMS(Int)= 0.00108117 Iteration 3 RMS(Cart)= 0.00129492 RMS(Int)= 0.00040108 Iteration 4 RMS(Cart)= 0.00000264 RMS(Int)= 0.00040108 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66077 -0.00020 0.00000 0.01259 0.01256 2.67333 R2 3.88346 -0.00059 0.00000 -0.14892 -0.14857 3.73489 R3 2.05664 -0.00029 0.00000 -0.00391 -0.00391 2.05273 R4 2.85368 0.00038 0.00000 0.00314 0.00314 2.85682 R5 2.67011 -0.00034 0.00000 -0.00541 -0.00566 2.66446 R6 2.05885 -0.00002 0.00000 -0.00087 -0.00087 2.05798 R7 2.61213 -0.00216 0.00000 -0.01310 -0.01333 2.59880 R8 2.06146 -0.00004 0.00000 -0.00070 -0.00070 2.06076 R9 5.62597 0.00042 0.00000 0.00354 0.00341 5.62938 R10 2.06090 0.00006 0.00000 0.00119 0.00119 2.06209 R11 2.75499 0.00044 0.00000 0.00793 0.00793 2.76292 R12 2.36559 0.00037 0.00000 0.01073 0.01105 2.37663 R13 2.68425 0.00039 0.00000 -0.00050 -0.00050 2.68375 R14 2.79424 0.00144 0.00000 0.01758 0.01758 2.81182 R15 2.29578 -0.00067 0.00000 -0.00107 -0.00107 2.29470 R16 2.55316 -0.00131 0.00000 -0.01107 -0.01107 2.54209 R17 2.71715 -0.00024 0.00000 -0.00065 -0.00065 2.71650 R18 2.06046 -0.00007 0.00000 -0.00080 -0.00080 2.05965 R19 2.06586 0.00011 0.00000 0.00096 0.00096 2.06683 R20 2.06581 0.00009 0.00000 0.00072 0.00072 2.06653 R21 2.31349 -0.00015 0.00000 0.00044 0.00044 2.31393 R22 2.57155 -0.00026 0.00000 -0.00009 -0.00009 2.57146 R23 2.71142 -0.00008 0.00000 -0.00091 -0.00091 2.71051 R24 2.06123 -0.00001 0.00000 -0.00005 -0.00005 2.06118 R25 2.06609 -0.00003 0.00000 -0.00042 -0.00042 2.06567 R26 2.06793 0.00004 0.00000 0.00064 0.00064 2.06858 R27 2.66295 0.00024 0.00000 0.00161 0.00162 2.66457 R28 2.66445 0.00005 0.00000 -0.00142 -0.00142 2.66303 R29 2.62851 -0.00010 0.00000 -0.00043 -0.00042 2.62809 R30 2.04949 0.00017 0.00000 0.00205 0.00205 2.05154 R31 2.64041 -0.00000 0.00000 -0.00008 -0.00008 2.64033 R32 2.05264 0.00003 0.00000 0.00059 0.00059 2.05323 R33 2.64105 -0.00002 0.00000 -0.00020 -0.00021 2.64084 R34 2.05373 0.00000 0.00000 0.00005 0.00005 2.05378 R35 2.62939 0.00001 0.00000 0.00079 0.00079 2.63018 R36 2.05337 -0.00001 0.00000 0.00000 0.00000 2.05337 R37 2.05184 -0.00004 0.00000 -0.00090 -0.00090 2.05094 R38 2.64579 0.00012 0.00000 -0.00092 -0.00092 2.64488 R39 2.66246 -0.00042 0.00000 -0.00347 -0.00347 2.65899 R40 2.63910 0.00010 0.00000 0.00030 0.00030 2.63940 R41 2.04556 0.00001 0.00000 -0.00195 -0.00195 2.04361 R42 2.63361 -0.00014 0.00000 -0.00036 -0.00036 2.63324 R43 2.05343 0.00001 0.00000 -0.00013 -0.00013 2.05329 R44 2.63870 0.00000 0.00000 -0.00049 -0.00049 2.63821 R45 2.05390 0.00000 0.00000 0.00001 0.00001 2.05392 R46 2.63216 0.00016 0.00000 0.00113 0.00113 2.63329 R47 2.05438 -0.00001 0.00000 -0.00008 -0.00008 2.05430 R48 2.05513 0.00003 0.00000 0.00127 0.00127 2.05640 A1 1.69591 0.00048 0.00000 0.00406 0.00386 1.69977 A2 1.93482 0.00002 0.00000 -0.00710 -0.00760 1.92722 A3 2.28693 -0.00098 0.00000 -0.01179 -0.01139 2.27554 A4 1.69954 -0.00019 0.00000 0.01254 0.01268 1.71222 A5 1.83476 -0.00014 0.00000 0.01113 0.01111 1.84587 A6 1.89835 0.00088 0.00000 0.00303 0.00278 1.90113 A7 2.27794 -0.00013 0.00000 -0.00658 -0.00598 2.27196 A8 1.96710 0.00020 0.00000 0.00310 0.00273 1.96984 A9 1.96989 0.00003 0.00000 0.00619 0.00586 1.97575 A10 2.29573 -0.00025 0.00000 -0.01322 -0.01241 2.28332 A11 1.96531 0.00036 0.00000 0.01289 0.01233 1.97765 A12 1.99192 -0.00002 0.00000 0.00409 0.00372 1.99564 A13 1.37501 0.00027 0.00000 -0.00503 -0.00508 1.36993 A14 1.99919 -0.00015 0.00000 -0.00211 -0.00280 1.99639 A15 2.28431 -0.00045 0.00000 -0.00421 -0.00406 2.28026 A16 1.69966 0.00022 0.00000 0.04422 0.04462 1.74429 A17 1.82914 -0.00035 0.00000 0.01308 0.01269 1.84183 A18 1.98034 0.00056 0.00000 -0.00406 -0.00490 1.97544 A19 1.85124 -0.00025 0.00000 -0.01672 -0.01623 1.83501 A20 1.49368 -0.00115 0.00000 -0.02209 -0.02165 1.47204 A21 2.93301 0.00141 0.00000 0.03645 0.03562 2.96863 A22 2.05151 -0.00056 0.00000 -0.00007 -0.00201 2.04951 A23 1.81220 0.00151 0.00000 0.02675 0.02490 1.83711 A24 2.41935 -0.00095 0.00000 -0.02826 -0.02953 2.38982 A25 2.20900 0.00235 0.00000 0.02549 0.02538 2.23439 A26 1.91610 0.00034 0.00000 0.00834 0.00825 1.92435 A27 2.15806 -0.00270 0.00000 -0.03401 -0.03410 2.12396 A28 2.00925 -0.00141 0.00000 -0.01566 -0.01566 1.99359 A29 1.83627 0.00013 0.00000 0.00291 0.00291 1.83919 A30 1.93106 -0.00003 0.00000 -0.00243 -0.00243 1.92863 A31 1.93093 -0.00015 0.00000 -0.00205 -0.00205 1.92888 A32 1.93183 -0.00004 0.00000 -0.00093 -0.00093 1.93090 A33 1.93113 0.00002 0.00000 0.00071 0.00071 1.93184 A34 1.90230 0.00008 0.00000 0.00172 0.00172 1.90402 A35 2.16826 0.00025 0.00000 0.00424 0.00421 2.17247 A36 1.95555 -0.00019 0.00000 -0.00445 -0.00448 1.95107 A37 2.15936 -0.00006 0.00000 0.00028 0.00025 2.15961 A38 2.00357 -0.00009 0.00000 -0.00035 -0.00035 2.00322 A39 1.83852 0.00001 0.00000 -0.00020 -0.00020 1.83832 A40 1.93557 0.00001 0.00000 0.00098 0.00098 1.93655 A41 1.93706 -0.00007 0.00000 -0.00119 -0.00119 1.93587 A42 1.92906 0.00002 0.00000 0.00128 0.00128 1.93034 A43 1.92524 0.00000 0.00000 -0.00123 -0.00123 1.92401 A44 1.89829 0.00002 0.00000 0.00034 0.00034 1.89862 A45 2.11775 -0.00024 0.00000 -0.00722 -0.00724 2.11052 A46 2.09065 0.00037 0.00000 0.00813 0.00812 2.09877 A47 2.06767 -0.00011 0.00000 -0.00004 -0.00004 2.06763 A48 2.10612 0.00008 0.00000 0.00112 0.00111 2.10723 A49 2.07990 -0.00003 0.00000 0.00013 0.00011 2.08001 A50 2.09674 -0.00005 0.00000 -0.00097 -0.00099 2.09575 A51 2.09789 -0.00004 0.00000 -0.00111 -0.00111 2.09678 A52 2.08815 0.00004 0.00000 0.00067 0.00067 2.08881 A53 2.09715 -0.00000 0.00000 0.00044 0.00044 2.09759 A54 2.09131 0.00003 0.00000 -0.00010 -0.00010 2.09121 A55 2.09607 -0.00003 0.00000 -0.00008 -0.00008 2.09599 A56 2.09577 -0.00000 0.00000 0.00016 0.00016 2.09593 A57 2.09689 0.00002 0.00000 0.00140 0.00139 2.09828 A58 2.09721 -0.00004 0.00000 -0.00078 -0.00078 2.09643 A59 2.08905 0.00001 0.00000 -0.00062 -0.00062 2.08844 A60 2.10610 0.00001 0.00000 -0.00118 -0.00118 2.10492 A61 2.08460 -0.00004 0.00000 0.00032 0.00031 2.08492 A62 2.09182 0.00003 0.00000 0.00101 0.00101 2.09282 A63 2.22746 -0.00096 0.00000 -0.00215 -0.00226 2.22519 A64 1.99439 0.00091 0.00000 0.00266 0.00255 1.99695 A65 2.05820 0.00007 0.00000 0.00147 0.00137 2.05957 A66 2.10539 0.00009 0.00000 0.00060 0.00059 2.10598 A67 2.10413 -0.00015 0.00000 -0.00193 -0.00196 2.10217 A68 2.07365 0.00006 0.00000 0.00128 0.00126 2.07491 A69 2.10913 -0.00016 0.00000 -0.00124 -0.00125 2.10788 A70 2.07684 0.00015 0.00000 0.00134 0.00135 2.07818 A71 2.09722 0.00001 0.00000 -0.00010 -0.00010 2.09712 A72 2.08071 0.00000 0.00000 -0.00004 -0.00008 2.08064 A73 2.10172 -0.00001 0.00000 -0.00019 -0.00021 2.10151 A74 2.10069 0.00001 0.00000 0.00035 0.00034 2.10103 A75 2.09347 0.00014 0.00000 0.00095 0.00093 2.09440 A76 2.10089 -0.00007 0.00000 -0.00001 -0.00000 2.10089 A77 2.08874 -0.00008 0.00000 -0.00091 -0.00091 2.08783 A78 2.11908 -0.00014 0.00000 -0.00127 -0.00127 2.11780 A79 2.07899 0.00004 0.00000 0.00017 0.00017 2.07916 A80 2.08511 0.00010 0.00000 0.00111 0.00111 2.08622 D1 1.09515 0.00035 0.00000 0.02029 0.01995 1.11510 D2 -1.62302 0.00005 0.00000 0.01036 0.01036 -1.61266 D3 2.85343 0.00035 0.00000 0.03419 0.03378 2.88720 D4 0.13526 0.00005 0.00000 0.02425 0.02418 0.15944 D5 -0.95145 0.00062 0.00000 0.00687 0.00664 -0.94480 D6 2.61357 0.00032 0.00000 -0.00306 -0.00295 2.61062 D7 -1.03185 -0.00021 0.00000 -0.06475 -0.06439 -1.09624 D8 2.09599 0.00009 0.00000 -0.15260 -0.15429 1.94170 D9 -2.99042 -0.00029 0.00000 -0.06061 -0.05979 -3.05021 D10 0.13743 0.00001 0.00000 -0.14846 -0.14969 -0.01227 D11 1.34184 -0.00113 0.00000 -0.07088 -0.07012 1.27173 D12 -1.81350 -0.00083 0.00000 -0.15874 -0.16002 -1.97352 D13 1.64302 -0.00074 0.00000 -0.04930 -0.04934 1.59368 D14 -1.58618 -0.00040 0.00000 -0.02172 -0.02177 -1.60795 D15 -0.34646 -0.00065 0.00000 -0.05923 -0.05909 -0.40555 D16 2.70753 -0.00031 0.00000 -0.03165 -0.03151 2.67601 D17 -2.15169 -0.00069 0.00000 -0.07891 -0.07899 -2.23068 D18 0.90229 -0.00035 0.00000 -0.05132 -0.05142 0.85088 D19 0.28502 0.00034 0.00000 0.01524 0.01555 0.30057 D20 -2.57409 -0.00008 0.00000 -0.00353 -0.00301 -2.57710 D21 3.00266 0.00068 0.00000 0.02460 0.02456 3.02722 D22 0.14355 0.00026 0.00000 0.00582 0.00601 0.14956 D23 -1.02844 -0.00011 0.00000 0.01132 0.01224 -1.01620 D24 -2.65272 -0.00051 0.00000 -0.03603 -0.03558 -2.68829 D25 0.71604 -0.00032 0.00000 0.02460 0.02493 0.74097 D26 1.82732 0.00036 0.00000 0.03137 0.03199 1.85931 D27 0.20304 -0.00003 0.00000 -0.01598 -0.01582 0.18722 D28 -2.71138 0.00015 0.00000 0.04465 0.04468 -2.66671 D29 0.62653 0.00015 0.00000 -0.02391 -0.02452 0.60201 D30 -2.56239 0.00038 0.00000 -0.03017 -0.02851 -2.59090 D31 2.61031 -0.00002 0.00000 -0.03340 -0.03462 2.57568 D32 -0.57861 0.00021 0.00000 -0.03966 -0.03861 -0.61722 D33 -1.63583 0.00055 0.00000 -0.01815 -0.01890 -1.65473 D34 1.45844 0.00079 0.00000 -0.02441 -0.02288 1.43555 D35 0.43331 -0.00008 0.00000 0.00156 0.00177 0.43509 D36 -2.83809 0.00009 0.00000 0.00944 0.00965 -2.82844 D37 1.96672 -0.00012 0.00000 0.00504 0.00480 1.97153 D38 -1.30468 0.00005 0.00000 0.01291 0.01268 -1.29201 D39 -2.48304 0.00017 0.00000 0.06147 0.06149 -2.42155 D40 0.52873 0.00035 0.00000 0.06934 0.06937 0.59810 D41 0.27070 0.00015 0.00000 0.05915 0.05950 0.33021 D42 -2.85069 -0.00031 0.00000 0.18742 0.18600 -2.66470 D43 -2.64108 0.00054 0.00000 0.12995 0.13078 -2.51030 D44 0.52071 0.00008 0.00000 0.25822 0.25727 0.77798 D45 -1.63319 0.00023 0.00000 0.03147 0.03190 -1.60129 D46 1.50316 0.00046 0.00000 0.04474 0.04518 1.54834 D47 1.28706 -0.00018 0.00000 -0.03810 -0.03854 1.24851 D48 -1.85978 0.00005 0.00000 -0.02484 -0.02527 -1.88505 D49 -0.16001 -0.00062 0.00000 -0.23364 -0.23421 -0.39421 D50 2.98914 -0.00026 0.00000 -0.20787 -0.20811 2.78103 D51 2.96314 -0.00021 0.00000 -0.35089 -0.35065 2.61250 D52 -0.17089 0.00015 0.00000 -0.32512 -0.32455 -0.49545 D53 3.13544 -0.00013 0.00000 -0.02199 -0.02164 3.11380 D54 0.00114 0.00020 0.00000 0.00258 0.00223 0.00336 D55 3.13994 -0.00001 0.00000 -0.02210 -0.02210 3.11783 D56 -1.05622 -0.00001 0.00000 -0.02278 -0.02278 -1.07900 D57 1.05382 -0.00003 0.00000 -0.02358 -0.02358 1.03024 D58 3.10559 -0.00018 0.00000 0.00965 0.00966 3.11526 D59 -0.04121 0.00005 0.00000 0.02285 0.02284 -0.01837 D60 -3.07871 -0.00004 0.00000 0.02420 0.02420 -3.05450 D61 -0.99128 0.00000 0.00000 0.02614 0.02614 -0.96514 D62 1.12082 -0.00002 0.00000 0.02643 0.02642 1.14724 D63 3.02736 0.00018 0.00000 0.00410 0.00407 3.03143 D64 -0.08292 0.00012 0.00000 -0.00612 -0.00615 -0.08906 D65 0.01393 -0.00003 0.00000 -0.00428 -0.00427 0.00965 D66 -3.09635 -0.00008 0.00000 -0.01450 -0.01449 -3.11084 D67 -3.04589 -0.00016 0.00000 -0.00279 -0.00282 -3.04872 D68 0.13494 -0.00022 0.00000 -0.00722 -0.00725 0.12769 D69 -0.03041 -0.00001 0.00000 0.00431 0.00431 -0.02610 D70 -3.13276 -0.00007 0.00000 -0.00013 -0.00012 -3.13288 D71 0.00503 0.00005 0.00000 0.00208 0.00207 0.00710 D72 -3.13404 -0.00001 0.00000 -0.00047 -0.00047 -3.13451 D73 3.11501 0.00011 0.00000 0.01241 0.01240 3.12740 D74 -0.02406 0.00005 0.00000 0.00987 0.00986 -0.01420 D75 -0.00797 -0.00005 0.00000 0.00024 0.00024 -0.00773 D76 -3.13987 -0.00001 0.00000 0.00233 0.00233 -3.13754 D77 3.13108 0.00001 0.00000 0.00280 0.00279 3.13388 D78 -0.00081 0.00005 0.00000 0.00489 0.00488 0.00407 D79 -0.00845 0.00001 0.00000 -0.00024 -0.00024 -0.00869 D80 -3.14146 0.00005 0.00000 0.00042 0.00041 -3.14104 D81 3.12345 -0.00002 0.00000 -0.00233 -0.00233 3.12112 D82 -0.00955 0.00001 0.00000 -0.00167 -0.00168 -0.01123 D83 0.02794 0.00001 0.00000 -0.00207 -0.00208 0.02586 D84 3.13013 0.00007 0.00000 0.00236 0.00235 3.13248 D85 -3.12220 -0.00002 0.00000 -0.00272 -0.00273 -3.12493 D86 -0.02001 0.00004 0.00000 0.00171 0.00171 -0.01831 D87 3.07274 0.00018 0.00000 0.01262 0.01258 3.08532 D88 -0.07428 0.00012 0.00000 0.00140 0.00138 -0.07290 D89 0.02154 -0.00020 0.00000 -0.01589 -0.01590 0.00564 D90 -3.12548 -0.00026 0.00000 -0.02710 -0.02710 3.13061 D91 -3.09514 -0.00005 0.00000 -0.00549 -0.00553 -3.10067 D92 0.04821 -0.00008 0.00000 -0.01075 -0.01078 0.03742 D93 -0.03206 0.00019 0.00000 0.01903 0.01904 -0.01302 D94 3.11129 0.00016 0.00000 0.01377 0.01379 3.12507 D95 -0.00260 0.00008 0.00000 0.00200 0.00198 -0.00062 D96 3.13740 0.00002 0.00000 0.00021 0.00021 3.13761 D97 -3.13886 0.00014 0.00000 0.01303 0.01302 -3.12584 D98 0.00114 0.00008 0.00000 0.01125 0.01124 0.01238 D99 -0.00679 0.00007 0.00000 0.00941 0.00942 0.00262 D100 -3.13716 -0.00006 0.00000 -0.00240 -0.00240 -3.13956 D101 3.13641 0.00013 0.00000 0.01122 0.01121 -3.13556 D102 0.00604 -0.00000 0.00000 -0.00060 -0.00060 0.00544 D103 -0.00345 -0.00009 0.00000 -0.00639 -0.00639 -0.00984 D104 -3.13138 -0.00008 0.00000 -0.00846 -0.00847 -3.13984 D105 3.12693 0.00004 0.00000 0.00542 0.00542 3.13235 D106 -0.00100 0.00006 0.00000 0.00334 0.00334 0.00234 D107 0.02334 -0.00004 0.00000 -0.00803 -0.00804 0.01529 D108 -3.12001 -0.00001 0.00000 -0.00276 -0.00277 -3.12278 D109 -3.13183 -0.00005 0.00000 -0.00597 -0.00597 -3.13780 D110 0.00801 -0.00002 0.00000 -0.00069 -0.00070 0.00731 Item Value Threshold Converged? Maximum Force 0.002698 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.822566 0.001800 NO RMS Displacement 0.146031 0.001200 NO Predicted change in Energy=-1.756197D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.253360 -0.159989 -0.306727 2 6 0 0.119672 -0.575440 1.038935 3 6 0 1.075019 -0.625166 2.074723 4 6 0 2.302281 -0.016554 2.195821 5 6 0 2.656925 -1.574432 -0.318402 6 6 0 1.530761 -1.555756 -0.877968 7 6 0 0.769043 -2.423130 -1.816817 8 8 0 -0.434444 -2.564703 -1.894994 9 8 0 1.614508 -3.114770 -2.601942 10 6 0 0.966805 -4.010626 -3.520832 11 1 0 1.772663 -4.470289 -4.092874 12 1 0 0.397468 -4.770490 -2.977986 13 1 0 0.290246 -3.460010 -4.180347 14 6 0 4.013385 -1.661876 0.093028 15 8 0 4.888272 -0.868586 -0.230421 16 8 0 4.231434 -2.744991 0.887369 17 6 0 5.590670 -2.914424 1.312931 18 1 0 5.607341 -3.860988 1.854618 19 1 0 6.267319 -2.950192 0.455177 20 1 0 5.898997 -2.095969 1.971194 21 1 0 3.004288 -0.543188 2.844345 22 6 0 2.725624 1.345677 1.875258 23 6 0 1.797611 2.407078 1.855202 24 6 0 2.222549 3.719500 1.678875 25 6 0 3.580805 4.000425 1.510350 26 6 0 4.513152 2.959595 1.528665 27 6 0 4.093979 1.646899 1.724402 28 1 0 4.821464 0.841516 1.729242 29 1 0 5.570697 3.172598 1.398594 30 1 0 3.912454 5.026693 1.376384 31 1 0 1.493293 4.524907 1.672822 32 1 0 0.743460 2.191194 1.999246 33 1 0 0.906490 -1.441013 2.778427 34 1 0 -0.712129 -1.262132 1.189121 35 1 0 -0.602005 -0.486854 -0.891080 36 6 0 0.775554 1.135792 -0.884393 37 6 0 2.090182 1.431052 -1.263180 38 6 0 2.404234 2.660431 -1.846964 39 6 0 1.416654 3.618859 -2.065624 40 6 0 0.101186 3.339505 -1.690737 41 6 0 -0.213344 2.109541 -1.116246 42 1 0 -1.244218 1.893061 -0.843087 43 1 0 -0.684435 4.072909 -1.854067 44 1 0 1.667340 4.572862 -2.522086 45 1 0 3.434001 2.863894 -2.127654 46 1 0 2.883064 0.715346 -1.094062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414666 0.000000 3 C 2.561800 1.409970 0.000000 4 C 3.237499 2.532690 1.375225 0.000000 5 C 2.788891 3.045981 3.021685 2.978938 0.000000 6 C 1.976420 2.574240 3.129231 3.523147 1.257660 7 C 2.769135 3.462797 4.297718 4.923788 2.555315 8 O 2.962822 3.587778 4.668933 5.542336 3.608717 9 O 3.981391 4.683879 5.325446 5.752435 2.945137 10 C 5.066249 5.771448 6.540893 7.100439 4.364299 11 H 5.934802 6.651142 7.301433 7.724243 4.838858 12 H 5.330395 5.814746 6.570590 7.279869 4.732158 13 H 5.088854 5.965799 6.912171 7.520718 4.906240 14 C 4.068569 4.151635 3.692678 3.171230 1.420177 15 O 4.689386 4.943353 4.462492 3.646911 2.341979 16 O 4.892155 4.651506 3.983267 3.588599 2.302861 17 C 6.220698 5.956318 5.119778 4.471090 3.614371 18 H 6.858128 6.447842 5.573234 5.081291 4.319179 19 H 6.673338 6.616176 5.915121 5.230450 3.940315 20 H 6.388283 6.048281 5.044278 4.160623 4.003158 21 H 4.200441 3.403167 2.078729 1.091210 3.344711 22 C 3.624939 3.343816 2.578469 1.462072 3.652930 23 C 3.694385 3.518121 3.124873 2.498941 4.616860 24 C 4.782338 4.824741 4.511058 3.772492 5.674814 25 C 5.628739 5.756753 5.290895 4.270903 5.939437 26 C 5.589839 5.660297 4.996944 3.767030 5.235898 27 C 4.705389 4.604755 3.794618 2.489879 4.076168 28 H 5.100565 4.958944 4.038114 2.701900 3.835998 29 H 6.502948 6.625014 5.923790 4.635602 5.828588 30 H 6.566849 6.773696 6.362564 5.357096 6.929900 31 H 5.234911 5.319979 5.182637 4.642506 6.520809 32 H 3.329530 2.994256 2.836813 2.709745 4.817964 33 H 3.403789 2.096218 1.090508 2.077677 3.559799 34 H 2.093908 1.089035 2.093780 3.413441 3.704144 35 H 1.086259 2.062432 3.409916 4.264390 3.483018 36 C 1.511765 2.656631 3.456446 3.625813 3.347420 37 C 2.611538 3.634371 4.049714 3.755694 3.201053 38 C 3.866957 4.900867 5.285980 4.849820 4.509370 39 C 4.327431 5.377043 5.938934 5.671021 5.617947 40 C 3.766310 4.772656 5.553886 5.586885 5.706302 41 C 2.454363 3.459021 4.395541 4.671021 4.737790 42 H 2.597197 3.390531 4.498215 5.045715 5.245733 43 H 4.603384 5.533824 6.372047 6.484272 6.739097 44 H 5.413597 6.448345 6.964265 6.612453 6.604902 45 H 4.751433 5.730713 5.949647 5.316974 4.855510 46 H 2.881224 3.721846 3.886798 3.419988 2.428141 6 7 8 9 10 6 C 0.000000 7 C 1.487948 0.000000 8 O 2.431943 1.214304 0.000000 9 O 2.325860 1.345214 2.236192 0.000000 10 C 3.650913 2.337289 2.587961 1.437510 0.000000 11 H 4.346106 3.221575 3.651473 2.021218 1.089922 12 H 4.003616 2.645086 2.594310 2.089020 1.093718 13 H 4.008836 2.625003 2.559217 2.089072 1.093559 14 C 2.667867 3.840934 4.954847 3.889521 5.278093 15 O 3.487749 4.679883 5.829143 4.624606 6.006423 16 O 3.438652 4.405039 5.435482 4.377251 5.629554 17 C 4.809249 5.769296 6.834843 5.583567 6.778425 18 H 5.422142 6.241474 7.227939 6.029965 7.102987 19 H 5.114363 5.972504 7.112351 5.569714 6.710337 20 H 5.243189 6.385334 7.435024 6.348887 7.625928 21 H 4.129430 5.500630 6.194572 6.181146 7.529272 22 C 4.174477 5.627036 6.284258 6.416813 7.803923 23 C 4.821356 6.154070 6.615484 7.098624 8.413019 24 C 5.902910 7.215570 7.702166 8.087173 9.400463 25 C 6.385756 7.761321 8.415432 8.450045 9.814414 26 C 5.922409 7.361000 8.168109 7.896959 9.309026 27 C 4.857923 6.337237 7.165489 6.894819 8.324619 28 H 4.834582 6.297187 7.236158 6.685501 8.121881 29 H 6.622775 8.044062 8.934543 8.437223 9.848619 30 H 7.354128 8.693528 9.339525 9.348319 10.692648 31 H 6.594118 7.808798 8.167499 8.755168 10.005326 32 H 4.789346 5.987902 6.258683 7.076928 8.305643 33 H 3.711079 4.701034 4.990155 5.679008 6.803471 34 H 3.064250 3.546471 3.359399 4.818472 5.705848 35 H 2.385669 2.546748 2.313736 3.840042 4.668375 36 C 2.795498 3.679047 4.022322 4.660590 5.785586 37 C 3.063064 4.111769 4.768541 4.762672 5.997568 38 C 4.413404 5.340164 5.946631 5.877636 7.026453 39 C 5.310384 6.081689 6.456944 6.757851 7.780041 40 C 5.164092 5.802576 5.931972 6.691644 7.623842 41 C 4.066089 4.690521 4.743827 5.730774 6.680661 42 H 4.426743 4.861159 4.651225 6.028620 6.849267 43 H 6.127131 6.656764 6.642445 7.583350 8.417140 44 H 6.346789 7.088599 7.466965 7.688228 8.669747 45 H 4.971653 5.928848 6.669982 6.267370 7.435524 46 H 2.652041 3.852465 4.733505 4.307287 5.647660 11 12 13 14 15 11 H 0.000000 12 H 1.795622 0.000000 13 H 1.796072 1.781720 0.000000 14 C 5.516320 5.671813 5.946157 0.000000 15 O 6.131706 6.552960 6.592361 1.224482 0.000000 16 O 5.815929 5.808865 6.459564 1.360758 2.280742 17 C 6.798574 6.987581 7.652990 2.354754 2.657207 18 H 7.102722 7.164079 8.053141 3.237281 3.717381 19 H 6.572472 7.039549 7.581121 2.621285 2.589383 20 H 7.709536 7.868562 8.435647 2.696567 2.715721 21 H 8.066227 7.652786 8.075901 3.136795 3.620700 22 C 8.387621 8.147502 8.105310 3.725593 3.743513 23 C 9.092766 8.765705 8.551182 4.956943 4.963061 24 C 10.029363 9.853792 9.466237 5.889075 5.639328 25 C 10.315933 10.354117 9.943334 5.852997 5.333575 26 C 9.711598 9.849008 9.572725 4.865060 4.229665 27 C 8.754952 8.772658 8.684179 3.689968 3.283276 28 H 8.450295 8.557123 8.599902 3.097928 2.601767 29 H 10.148645 10.440757 10.148854 5.244222 4.410280 30 H 11.166206 11.282751 10.771341 6.811324 6.187759 31 H 10.688070 10.451566 9.973254 6.864611 6.651164 32 H 9.085622 8.564904 8.386231 5.401131 5.613656 33 H 7.559203 6.669394 7.271908 4.112535 5.023487 34 H 6.660776 5.559187 5.887836 4.867412 5.790895 35 H 5.635449 4.868640 4.522725 4.863226 5.543043 36 C 6.535803 6.277758 5.676287 4.389288 4.621651 37 C 6.552389 6.653192 5.972614 3.886413 3.766195 38 C 7.502677 7.779776 6.882835 5.003525 4.608428 39 C 8.346903 8.500137 7.473368 6.268089 5.962991 40 C 8.340082 8.216861 7.243431 6.595523 6.538864 41 C 7.489906 7.153600 6.376693 5.792336 5.973307 42 H 7.755959 7.187199 6.492091 6.415315 6.753479 43 H 9.167105 8.979945 7.943957 7.664754 7.622970 44 H 9.179163 9.440267 8.317045 7.156445 6.725733 45 H 7.772539 8.259988 7.354488 5.074416 4.432358 46 H 6.092345 6.310448 5.803572 2.887557 2.697327 16 17 18 19 20 16 O 0.000000 17 C 1.434340 0.000000 18 H 2.018450 1.090728 0.000000 19 H 2.091346 1.093104 1.795426 0.000000 20 H 2.092049 1.094644 1.792749 1.778670 0.000000 21 H 3.191171 3.828493 4.331656 4.706290 3.398950 22 C 4.469558 5.164606 5.950973 5.745845 4.682352 23 C 5.779619 6.557418 7.335032 7.116088 6.091982 24 C 6.815551 7.448966 8.303704 7.895720 6.886319 25 C 6.805296 7.203725 8.125711 7.526076 6.538532 26 C 5.747427 5.975925 6.915479 6.257400 5.260714 27 C 4.473054 4.818201 5.713497 5.240953 4.162698 28 H 3.730940 3.856433 4.769368 4.253327 3.138221 29 H 6.088747 6.087658 7.048450 6.234091 5.309750 30 H 7.793584 8.116759 9.060476 8.368077 7.418387 31 H 7.808057 8.500686 9.342466 8.952714 7.958344 32 H 6.145579 7.073457 7.765769 7.702663 6.705230 33 H 4.041251 5.124466 5.367281 6.034369 5.099580 34 H 5.169985 6.516953 6.865322 7.218097 6.709241 35 H 5.623540 7.007138 7.581531 7.420786 7.283192 36 C 5.490239 6.664670 7.471022 6.974898 6.696889 37 C 5.162281 6.145967 7.077906 6.292577 6.116217 38 C 6.327228 7.156627 8.154171 7.190436 7.029582 39 C 7.559215 8.456998 9.427527 8.546100 8.309425 40 C 7.792731 8.846924 9.733159 9.065674 8.750355 41 C 6.880189 8.051564 8.851758 8.370738 8.036124 42 H 7.381650 8.629948 9.345081 9.031377 8.652054 43 H 8.841097 9.911087 10.783669 10.148077 9.799452 44 H 8.470533 9.282204 10.286349 9.307000 9.086792 45 H 6.417620 7.062421 8.112085 6.964359 6.890355 46 H 4.209287 5.128349 6.087629 5.223935 5.137619 21 22 23 24 25 21 H 0.000000 22 C 2.141167 0.000000 23 C 3.337445 1.410029 0.000000 24 C 4.487755 2.434479 1.390725 0.000000 25 C 4.770360 2.812859 2.416083 1.397203 0.000000 26 C 4.034498 2.433128 2.790352 2.418032 1.397474 27 C 2.690387 1.409216 2.422454 2.792847 2.418315 28 H 2.542241 2.160566 3.407424 3.878104 3.400861 29 H 4.741700 3.414571 3.876944 3.404079 2.158114 30 H 5.831231 3.899656 3.400619 2.157784 1.086814 31 H 5.416748 3.415717 2.147341 1.086523 2.158515 32 H 3.647243 2.158529 1.085628 2.150829 3.400421 33 H 2.282803 3.448275 4.056383 5.438007 6.194289 34 H 4.131392 4.369164 4.495059 5.802487 6.799042 35 H 5.192487 4.699352 4.655649 5.681214 6.587749 36 C 4.657222 3.385631 3.188440 3.916591 4.670155 37 C 4.648115 3.203259 3.280629 3.729638 4.064000 38 C 5.712409 3.960657 3.760081 3.685943 3.801507 39 C 6.629556 4.734058 4.121458 3.831562 4.197229 40 C 6.638544 4.855857 4.039921 3.999858 4.774047 41 C 5.751209 4.262641 3.600273 4.042059 4.986984 42 H 6.130437 4.842382 4.098499 4.659898 5.767191 43 H 7.549180 5.742314 4.763846 4.588806 5.432939 44 H 7.533922 5.556197 4.885513 4.322564 4.499953 45 H 6.042651 4.339364 4.330080 4.085259 3.814227 46 H 4.136382 3.039567 3.569079 4.141305 4.249888 26 27 28 29 30 26 C 0.000000 27 C 1.391829 0.000000 28 H 2.149778 1.085311 0.000000 29 H 1.086596 2.148163 2.470754 0.000000 30 H 2.157991 3.402510 4.297268 2.487555 0.000000 31 H 3.404487 3.879324 4.964602 4.304552 2.488374 32 H 3.875883 3.405550 4.304027 4.962475 4.297736 33 H 5.825398 4.561388 4.651639 6.704042 7.268615 34 H 6.726205 5.643374 5.944554 7.693154 7.808403 35 H 6.625557 5.783245 6.168037 7.532361 7.478031 36 C 4.808195 4.251939 4.825669 5.688058 5.485469 37 C 4.000203 3.603808 4.094147 4.715083 4.818362 38 C 3.991478 4.078864 4.684090 4.563162 4.273628 39 C 4.789764 5.041923 5.805805 5.427340 4.478664 40 C 5.474881 5.520007 6.341706 6.283898 5.174901 41 C 5.482509 5.180381 5.920640 6.396064 5.634287 42 H 6.317437 5.928654 6.671965 7.287346 6.429383 43 H 6.300576 6.443928 7.320993 7.107534 5.698852 44 H 5.206713 5.699341 6.476514 5.706897 4.521567 45 H 3.813449 4.093285 4.570636 4.134634 4.145468 46 H 3.817399 3.205908 3.427005 4.413026 5.074492 31 32 33 34 35 31 H 0.000000 32 H 2.472857 0.000000 33 H 6.095810 3.718417 0.000000 34 H 6.211897 3.834123 2.275483 0.000000 35 H 6.006797 4.163677 4.080596 2.222706 0.000000 36 C 4.305879 3.070876 4.480326 3.501814 2.128543 37 C 4.306776 3.610388 5.097496 4.595647 3.326364 38 C 4.085948 4.215648 6.360764 5.857989 4.456074 39 C 3.847437 4.360572 7.023347 6.240926 4.723497 40 C 3.828403 3.917539 6.593580 5.489091 3.971769 41 C 4.065156 3.260127 5.387851 4.114812 2.634962 42 H 4.555258 3.481178 5.371867 3.790544 2.465509 43 H 4.169622 4.519708 7.375255 6.142021 4.661071 44 H 4.198790 5.193105 8.052392 7.313144 5.780210 45 H 4.579184 4.972207 6.999297 6.724246 5.389431 46 H 4.909161 4.040370 4.853133 4.695611 3.692180 36 37 38 39 40 36 C 0.000000 37 C 1.399609 0.000000 38 C 2.429746 1.396712 0.000000 39 C 2.823462 2.425708 1.393453 0.000000 40 C 2.441579 2.789463 2.406155 1.396079 0.000000 41 C 1.407075 2.405861 2.772930 2.415834 1.393477 42 H 2.157461 3.392367 3.861066 3.399002 2.149610 43 H 3.420306 3.876476 3.396325 2.159976 1.087088 44 H 3.910341 3.410955 2.157822 1.086886 2.159896 45 H 3.405785 2.146206 1.086556 2.154880 3.394813 46 H 2.159244 1.081433 2.139976 3.394802 3.870540 41 42 43 44 45 41 C 0.000000 42 H 1.088201 0.000000 43 H 2.149680 2.467221 0.000000 44 H 3.403132 4.298551 2.495405 0.000000 45 H 3.859419 4.947561 4.300940 2.489426 0.000000 46 H 3.395882 4.299355 4.957610 4.289250 2.447060 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.506006 1.476296 1.131700 2 6 0 -0.449507 0.687369 2.304596 3 6 0 -0.042401 -0.650849 2.481939 4 6 0 0.696555 -1.480680 1.671650 5 6 0 -1.578516 -0.774899 -0.117204 6 6 0 -1.870274 0.412905 0.175558 7 6 0 -3.080732 1.277134 0.132086 8 8 0 -3.366245 2.201878 0.865479 9 8 0 -3.905542 0.874313 -0.851287 10 6 0 -5.123810 1.631416 -0.946448 11 1 0 -5.663440 1.205551 -1.792243 12 1 0 -5.708543 1.533375 -0.027375 13 1 0 -4.905395 2.688732 -1.120367 14 6 0 -1.377266 -2.074720 -0.652802 15 8 0 -0.654379 -2.326219 -1.608593 16 8 0 -2.095426 -3.014822 0.019594 17 6 0 -1.965664 -4.349009 -0.490737 18 1 0 -2.663561 -4.950262 0.093319 19 1 0 -2.220268 -4.387726 -1.553071 20 1 0 -0.944244 -4.720065 -0.359346 21 1 0 0.499475 -2.544139 1.816402 22 6 0 1.904435 -1.220289 0.890063 23 6 0 2.791542 -0.185203 1.250368 24 6 0 4.002221 -0.023128 0.585459 25 6 0 4.350110 -0.884386 -0.458277 26 6 0 3.482082 -1.915734 -0.826766 27 6 0 2.278371 -2.093396 -0.150968 28 1 0 1.604155 -2.890740 -0.446900 29 1 0 3.747991 -2.588655 -1.637420 30 1 0 5.298086 -0.759398 -0.974885 31 1 0 4.675858 0.776273 0.881605 32 1 0 2.528062 0.476285 2.069880 33 1 0 -0.582440 -1.164296 3.278142 34 1 0 -1.127336 1.036283 3.082287 35 1 0 -1.100533 2.369005 1.303649 36 6 0 0.562559 1.788289 0.108830 37 6 0 0.847580 1.084810 -1.067089 38 6 0 1.830129 1.540154 -1.949169 39 6 0 2.547076 2.703993 -1.678658 40 6 0 2.275495 3.415032 -0.508314 41 6 0 1.289183 2.965191 0.367248 42 1 0 1.071605 3.534902 1.268509 43 1 0 2.822329 4.326248 -0.279366 44 1 0 3.309098 3.053963 -2.370153 45 1 0 2.032862 0.971758 -2.852733 46 1 0 0.320017 0.169942 -1.299879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2681821 0.1847882 0.1374342 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2307.4818594795 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.29D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999605 0.007095 0.007931 -0.026023 Ang= 3.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12145341 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.004629428 -0.002858097 -0.002152810 2 6 -0.001464535 -0.000913562 0.001544921 3 6 -0.004061438 -0.001691779 -0.002132161 4 6 0.005523815 0.004926257 0.003913579 5 6 0.001715874 -0.002822816 -0.003681015 6 6 -0.006604868 0.002359794 0.003376006 7 6 0.002623329 -0.003724993 -0.002479359 8 8 -0.002399414 0.007552464 0.006744718 9 8 0.004772263 -0.000608011 -0.001545541 10 6 0.000667193 -0.000780015 -0.000805382 11 1 0.000449068 0.000031379 0.000008115 12 1 0.000032766 0.000280742 -0.000407150 13 1 0.000147527 -0.000449884 0.000205229 14 6 -0.002529880 -0.001459719 -0.000924334 15 8 0.000812779 0.000691748 -0.000435579 16 8 0.000265176 0.000209140 0.000648270 17 6 0.000032333 -0.000040479 0.000174807 18 1 0.000076234 0.000003209 0.000059272 19 1 -0.000029309 -0.000067102 -0.000012134 20 1 0.000094385 -0.000032860 0.000019330 21 1 0.000677305 -0.000368222 -0.000922771 22 6 -0.001618546 -0.000729902 -0.000686724 23 6 -0.000452898 -0.000203319 -0.000663908 24 6 -0.000088263 -0.000158312 0.000022187 25 6 0.000251740 -0.000063671 0.000111548 26 6 0.000050994 0.000065573 0.000089548 27 6 0.000035765 0.000020218 0.000682438 28 1 0.000066879 -0.000001939 0.000053381 29 1 0.000017215 -0.000000917 -0.000018711 30 1 0.000009117 -0.000025139 -0.000095278 31 1 0.000128150 -0.000106406 0.000050811 32 1 0.000545943 -0.000001054 0.000301624 33 1 -0.000545069 -0.000390420 -0.000238039 34 1 -0.000372114 0.000200955 -0.000260914 35 1 -0.002379506 -0.000367884 0.000001825 36 6 -0.000889137 0.001329676 0.000705066 37 6 -0.000122554 0.000670531 0.000983408 38 6 0.000044268 -0.000565901 -0.000059110 39 6 -0.000323855 0.000109531 0.000313594 40 6 -0.000268390 0.000131433 0.000087514 41 6 -0.000503725 -0.000061938 -0.001416199 42 1 0.000243256 0.000229760 -0.000135461 43 1 0.000003410 0.000062217 -0.000029688 44 1 -0.000070748 -0.000033709 -0.000109753 45 1 -0.000010378 -0.000124001 0.000054507 46 1 0.000818413 -0.000222580 -0.000939675 ------------------------------------------------------------------- Cartesian Forces: Max 0.007552464 RMS 0.001735408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012260458 RMS 0.001455871 Search for a saddle point. Step number 36 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01924 0.00057 0.00400 0.00791 0.00903 Eigenvalues --- 0.01164 0.01188 0.01210 0.01572 0.01738 Eigenvalues --- 0.01779 0.01895 0.01920 0.02032 0.02105 Eigenvalues --- 0.02111 0.02122 0.02127 0.02139 0.02150 Eigenvalues --- 0.02151 0.02152 0.02158 0.02160 0.02162 Eigenvalues --- 0.02171 0.02189 0.02286 0.02300 0.02386 Eigenvalues --- 0.02507 0.02845 0.04020 0.04585 0.04926 Eigenvalues --- 0.05340 0.05628 0.06516 0.06938 0.07522 Eigenvalues --- 0.07870 0.08573 0.09444 0.10163 0.10172 Eigenvalues --- 0.10637 0.10644 0.14349 0.15509 0.15893 Eigenvalues --- 0.15997 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16005 Eigenvalues --- 0.16007 0.16013 0.16023 0.16036 0.16059 Eigenvalues --- 0.16105 0.18561 0.19781 0.21494 0.22001 Eigenvalues --- 0.22010 0.22025 0.22027 0.23494 0.23610 Eigenvalues --- 0.23739 0.24903 0.24920 0.25007 0.25025 Eigenvalues --- 0.25065 0.25522 0.27594 0.30095 0.31471 Eigenvalues --- 0.31547 0.32588 0.33412 0.34424 0.34443 Eigenvalues --- 0.34444 0.34452 0.34456 0.34501 0.34755 Eigenvalues --- 0.34762 0.34777 0.34778 0.34884 0.34978 Eigenvalues --- 0.35149 0.35154 0.35175 0.35181 0.35182 Eigenvalues --- 0.35188 0.35245 0.35381 0.35609 0.36739 Eigenvalues --- 0.37865 0.39798 0.40046 0.41580 0.41752 Eigenvalues --- 0.42024 0.42080 0.44995 0.45344 0.45713 Eigenvalues --- 0.45935 0.46396 0.46412 0.46462 0.46737 Eigenvalues --- 0.47800 0.54301 0.55218 0.60019 0.65141 Eigenvalues --- 0.96790 0.97827 Eigenvectors required to have negative eigenvalues: R2 R9 D25 D14 D5 1 0.60759 0.54494 -0.18062 -0.16754 0.16619 D6 D28 D13 A24 D23 1 0.15133 -0.14278 -0.14101 0.13177 -0.10520 RFO step: Lambda0=8.141525176D-05 Lambda=-2.03628994D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03847069 RMS(Int)= 0.00093509 Iteration 2 RMS(Cart)= 0.00161039 RMS(Int)= 0.00010168 Iteration 3 RMS(Cart)= 0.00000381 RMS(Int)= 0.00010167 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67333 0.00072 0.00000 -0.00196 -0.00200 2.67134 R2 3.73489 -0.00244 0.00000 -0.01756 -0.01750 3.71739 R3 2.05273 0.00198 0.00000 0.00534 0.00534 2.05807 R4 2.85682 0.00114 0.00000 0.00350 0.00350 2.86033 R5 2.66446 -0.00005 0.00000 0.00260 0.00259 2.66704 R6 2.05798 0.00012 0.00000 0.00019 0.00019 2.05817 R7 2.59880 0.00591 0.00000 0.01121 0.01125 2.61005 R8 2.06076 0.00022 0.00000 0.00060 0.00060 2.06136 R9 5.62938 0.00179 0.00000 0.08224 0.08221 5.71159 R10 2.06209 0.00007 0.00000 -0.00025 -0.00025 2.06184 R11 2.76292 -0.00139 0.00000 -0.00767 -0.00767 2.75525 R12 2.37663 -0.00110 0.00000 -0.00317 -0.00316 2.37347 R13 2.68375 -0.00132 0.00000 -0.00537 -0.00537 2.67838 R14 2.81182 -0.00565 0.00000 -0.01456 -0.01456 2.79725 R15 2.29470 0.00106 0.00000 0.00067 0.00067 2.29537 R16 2.54209 0.00608 0.00000 0.01039 0.01039 2.55248 R17 2.71650 0.00063 0.00000 0.00182 0.00182 2.71832 R18 2.05965 0.00031 0.00000 0.00082 0.00082 2.06047 R19 2.06683 -0.00041 0.00000 -0.00101 -0.00101 2.06582 R20 2.06653 -0.00044 0.00000 -0.00120 -0.00120 2.06532 R21 2.31393 0.00114 0.00000 0.00157 0.00157 2.31551 R22 2.57146 0.00053 0.00000 0.00170 0.00170 2.57316 R23 2.71051 0.00025 0.00000 0.00049 0.00049 2.71100 R24 2.06118 0.00003 0.00000 0.00012 0.00012 2.06130 R25 2.06567 -0.00001 0.00000 -0.00009 -0.00009 2.06557 R26 2.06858 0.00001 0.00000 0.00013 0.00013 2.06871 R27 2.66457 -0.00046 0.00000 -0.00142 -0.00142 2.66315 R28 2.66303 0.00011 0.00000 0.00048 0.00048 2.66351 R29 2.62809 -0.00005 0.00000 -0.00013 -0.00013 2.62796 R30 2.05154 -0.00049 0.00000 -0.00160 -0.00160 2.04994 R31 2.64033 0.00022 0.00000 0.00052 0.00052 2.64085 R32 2.05323 -0.00017 0.00000 -0.00056 -0.00056 2.05267 R33 2.64084 -0.00022 0.00000 -0.00022 -0.00022 2.64062 R34 2.05378 -0.00001 0.00000 -0.00003 -0.00003 2.05375 R35 2.63018 -0.00013 0.00000 -0.00062 -0.00062 2.62955 R36 2.05337 0.00002 0.00000 0.00005 0.00005 2.05342 R37 2.05094 0.00005 0.00000 0.00041 0.00041 2.05135 R38 2.64488 0.00050 0.00000 0.00165 0.00166 2.64653 R39 2.65899 0.00079 0.00000 0.00247 0.00248 2.66146 R40 2.63940 -0.00036 0.00000 -0.00087 -0.00086 2.63854 R41 2.04361 0.00060 0.00000 0.00235 0.00235 2.04596 R42 2.63324 0.00037 0.00000 0.00060 0.00060 2.63385 R43 2.05329 -0.00005 0.00000 -0.00011 -0.00011 2.05319 R44 2.63821 -0.00028 0.00000 -0.00071 -0.00072 2.63749 R45 2.05392 0.00000 0.00000 0.00004 0.00004 2.05396 R46 2.63329 -0.00025 0.00000 -0.00052 -0.00052 2.63277 R47 2.05430 0.00004 0.00000 0.00016 0.00016 2.05446 R48 2.05640 -0.00031 0.00000 -0.00195 -0.00195 2.05445 A1 1.69977 -0.00132 0.00000 -0.00530 -0.00523 1.69453 A2 1.92722 -0.00064 0.00000 -0.01573 -0.01574 1.91148 A3 2.27554 0.00086 0.00000 0.00225 0.00215 2.27769 A4 1.71222 0.00075 0.00000 0.00626 0.00615 1.71836 A5 1.84587 0.00110 0.00000 0.01640 0.01633 1.86221 A6 1.90113 -0.00053 0.00000 0.00171 0.00161 1.90274 A7 2.27196 -0.00042 0.00000 0.00332 0.00339 2.27535 A8 1.96984 0.00004 0.00000 -0.00265 -0.00270 1.96714 A9 1.97575 0.00026 0.00000 0.00211 0.00208 1.97783 A10 2.28332 0.00133 0.00000 0.01299 0.01311 2.29643 A11 1.97765 -0.00127 0.00000 -0.00895 -0.00906 1.96859 A12 1.99564 -0.00010 0.00000 -0.00132 -0.00141 1.99423 A13 1.36993 -0.00131 0.00000 -0.02373 -0.02368 1.34625 A14 1.99639 0.00014 0.00000 0.00116 0.00104 1.99743 A15 2.28026 0.00012 0.00000 -0.00072 -0.00076 2.27949 A16 1.74429 -0.00027 0.00000 0.00287 0.00286 1.74715 A17 1.84183 0.00094 0.00000 0.00288 0.00280 1.84463 A18 1.97544 -0.00009 0.00000 0.00453 0.00450 1.97993 A19 1.83501 -0.00166 0.00000 -0.01398 -0.01371 1.82130 A20 1.47204 0.00128 0.00000 -0.00834 -0.00820 1.46384 A21 2.96863 0.00040 0.00000 0.02119 0.02089 2.98953 A22 2.04951 0.00390 0.00000 0.01796 0.01768 2.06719 A23 1.83711 -0.00226 0.00000 -0.01015 -0.01052 1.82658 A24 2.38982 -0.00162 0.00000 -0.01288 -0.01319 2.37663 A25 2.23439 -0.01131 0.00000 -0.04123 -0.04126 2.19313 A26 1.92435 -0.00092 0.00000 -0.00238 -0.00241 1.92194 A27 2.12396 0.01226 0.00000 0.04400 0.04398 2.16794 A28 1.99359 0.00581 0.00000 0.02177 0.02177 2.01536 A29 1.83919 -0.00059 0.00000 -0.00279 -0.00279 1.83640 A30 1.92863 0.00036 0.00000 0.00190 0.00190 1.93053 A31 1.92888 0.00040 0.00000 0.00252 0.00252 1.93140 A32 1.93090 0.00008 0.00000 -0.00016 -0.00016 1.93075 A33 1.93184 0.00006 0.00000 0.00003 0.00003 1.93187 A34 1.90402 -0.00029 0.00000 -0.00145 -0.00146 1.90257 A35 2.17247 -0.00037 0.00000 -0.00080 -0.00081 2.17166 A36 1.95107 0.00062 0.00000 0.00226 0.00225 1.95332 A37 2.15961 -0.00025 0.00000 -0.00141 -0.00141 2.15820 A38 2.00322 0.00045 0.00000 0.00200 0.00200 2.00521 A39 1.83832 0.00010 0.00000 0.00051 0.00051 1.83883 A40 1.93655 -0.00008 0.00000 -0.00015 -0.00015 1.93640 A41 1.93587 0.00016 0.00000 0.00087 0.00087 1.93674 A42 1.93034 -0.00006 0.00000 -0.00033 -0.00033 1.93001 A43 1.92401 -0.00010 0.00000 -0.00086 -0.00086 1.92315 A44 1.89862 -0.00001 0.00000 -0.00004 -0.00004 1.89858 A45 2.11052 0.00064 0.00000 0.00490 0.00489 2.11541 A46 2.09877 -0.00082 0.00000 -0.00533 -0.00534 2.09342 A47 2.06763 0.00016 0.00000 0.00113 0.00112 2.06875 A48 2.10723 -0.00023 0.00000 -0.00144 -0.00144 2.10579 A49 2.08001 -0.00003 0.00000 -0.00048 -0.00048 2.07953 A50 2.09575 0.00025 0.00000 0.00181 0.00180 2.09755 A51 2.09678 0.00015 0.00000 0.00077 0.00077 2.09756 A52 2.08881 -0.00006 0.00000 -0.00033 -0.00034 2.08848 A53 2.09759 -0.00009 0.00000 -0.00044 -0.00044 2.09715 A54 2.09121 -0.00000 0.00000 0.00026 0.00026 2.09147 A55 2.09599 0.00003 0.00000 -0.00004 -0.00004 2.09595 A56 2.09593 -0.00002 0.00000 -0.00022 -0.00022 2.09571 A57 2.09828 -0.00018 0.00000 -0.00098 -0.00098 2.09730 A58 2.09643 0.00009 0.00000 0.00063 0.00062 2.09705 A59 2.08844 0.00009 0.00000 0.00038 0.00038 2.08882 A60 2.10492 0.00010 0.00000 0.00030 0.00030 2.10522 A61 2.08492 -0.00001 0.00000 -0.00009 -0.00009 2.08482 A62 2.09282 -0.00009 0.00000 -0.00023 -0.00023 2.09259 A63 2.22519 0.00068 0.00000 -0.00302 -0.00306 2.22213 A64 1.99695 -0.00043 0.00000 0.00399 0.00394 2.00089 A65 2.05957 -0.00026 0.00000 -0.00182 -0.00184 2.05773 A66 2.10598 -0.00026 0.00000 -0.00024 -0.00025 2.10573 A67 2.10217 0.00092 0.00000 0.00581 0.00577 2.10794 A68 2.07491 -0.00066 0.00000 -0.00536 -0.00540 2.06951 A69 2.10788 0.00030 0.00000 0.00108 0.00108 2.10897 A70 2.07818 -0.00028 0.00000 -0.00143 -0.00144 2.07675 A71 2.09712 -0.00002 0.00000 0.00036 0.00036 2.09747 A72 2.08064 0.00015 0.00000 0.00016 0.00015 2.08079 A73 2.10151 -0.00002 0.00000 0.00025 0.00024 2.10176 A74 2.10103 -0.00013 0.00000 -0.00041 -0.00041 2.10062 A75 2.09440 -0.00027 0.00000 -0.00087 -0.00088 2.09353 A76 2.10089 0.00008 0.00000 0.00001 0.00002 2.10090 A77 2.08783 0.00019 0.00000 0.00086 0.00087 2.08870 A78 2.11780 0.00033 0.00000 0.00164 0.00164 2.11944 A79 2.07916 0.00002 0.00000 0.00092 0.00092 2.08008 A80 2.08622 -0.00036 0.00000 -0.00255 -0.00256 2.08366 D1 1.11510 -0.00071 0.00000 0.00882 0.00885 1.12395 D2 -1.61266 -0.00043 0.00000 0.00020 0.00021 -1.61245 D3 2.88720 -0.00057 0.00000 0.01019 0.01022 2.89742 D4 0.15944 -0.00028 0.00000 0.00157 0.00158 0.16103 D5 -0.94480 -0.00145 0.00000 -0.01073 -0.01068 -0.95548 D6 2.61062 -0.00116 0.00000 -0.01935 -0.01931 2.59131 D7 -1.09624 -0.00034 0.00000 0.00121 0.00140 -1.09484 D8 1.94170 -0.00035 0.00000 -0.03863 -0.03881 1.90289 D9 -3.05021 0.00045 0.00000 0.01726 0.01749 -3.03272 D10 -0.01227 0.00044 0.00000 -0.02258 -0.02273 -0.03499 D11 1.27173 0.00045 0.00000 0.00872 0.00889 1.28061 D12 -1.97352 0.00044 0.00000 -0.03113 -0.03133 -2.00485 D13 1.59368 0.00014 0.00000 -0.00164 -0.00156 1.59211 D14 -1.60795 -0.00023 0.00000 -0.01880 -0.01874 -1.62668 D15 -0.40555 0.00034 0.00000 -0.01278 -0.01282 -0.41837 D16 2.67601 -0.00004 0.00000 -0.02994 -0.03000 2.64602 D17 -2.23068 -0.00077 0.00000 -0.02747 -0.02748 -2.25816 D18 0.85088 -0.00115 0.00000 -0.04463 -0.04465 0.80623 D19 0.30057 -0.00051 0.00000 0.00944 0.00944 0.31001 D20 -2.57710 -0.00024 0.00000 -0.00301 -0.00300 -2.58010 D21 3.02722 -0.00084 0.00000 0.01719 0.01723 3.04445 D22 0.14956 -0.00056 0.00000 0.00474 0.00479 0.15435 D23 -1.01620 -0.00023 0.00000 -0.00917 -0.00917 -1.02537 D24 -2.68829 0.00066 0.00000 -0.00184 -0.00187 -2.69017 D25 0.74097 -0.00009 0.00000 -0.02516 -0.02516 0.71581 D26 1.85931 -0.00064 0.00000 0.00250 0.00253 1.86184 D27 0.18722 0.00025 0.00000 0.00983 0.00983 0.19705 D28 -2.66671 -0.00050 0.00000 -0.01349 -0.01345 -2.68016 D29 0.60201 0.00003 0.00000 0.00531 0.00503 0.60704 D30 -2.59090 0.00019 0.00000 0.00479 0.00529 -2.58561 D31 2.57568 0.00008 0.00000 0.00362 0.00327 2.57896 D32 -0.61722 0.00023 0.00000 0.00310 0.00352 -0.61369 D33 -1.65473 0.00020 0.00000 0.01072 0.01034 -1.64439 D34 1.43555 0.00035 0.00000 0.01020 0.01059 1.44614 D35 0.43509 0.00035 0.00000 -0.00438 -0.00439 0.43070 D36 -2.82844 0.00017 0.00000 0.00239 0.00238 -2.82607 D37 1.97153 -0.00058 0.00000 -0.03393 -0.03391 1.93761 D38 -1.29201 -0.00076 0.00000 -0.02717 -0.02715 -1.31915 D39 -2.42155 -0.00042 0.00000 -0.02704 -0.02705 -2.44860 D40 0.59810 -0.00060 0.00000 -0.02028 -0.02028 0.57782 D41 0.33021 -0.00021 0.00000 -0.00348 -0.00338 0.32683 D42 -2.66470 -0.00037 0.00000 0.05148 0.05159 -2.61310 D43 -2.51030 -0.00038 0.00000 0.03707 0.03712 -2.47318 D44 0.77798 -0.00054 0.00000 0.09203 0.09209 0.87007 D45 -1.60129 -0.00030 0.00000 -0.01074 -0.01069 -1.61198 D46 1.54834 -0.00080 0.00000 -0.01743 -0.01739 1.53095 D47 1.24851 -0.00023 0.00000 -0.05134 -0.05138 1.19713 D48 -1.88505 -0.00073 0.00000 -0.05804 -0.05808 -1.94313 D49 -0.39421 0.00066 0.00000 -0.02394 -0.02440 -0.41861 D50 2.78103 -0.00050 0.00000 -0.03811 -0.03831 2.74271 D51 2.61250 0.00116 0.00000 -0.07278 -0.07258 2.53992 D52 -0.49545 -0.00000 0.00000 -0.08695 -0.08650 -0.58194 D53 3.11380 0.00027 0.00000 0.00103 0.00129 3.11509 D54 0.00336 -0.00030 0.00000 -0.01023 -0.01048 -0.00712 D55 3.11783 0.00004 0.00000 -0.00581 -0.00581 3.11203 D56 -1.07900 -0.00002 0.00000 -0.00662 -0.00662 -1.08563 D57 1.03024 0.00011 0.00000 -0.00553 -0.00553 1.02471 D58 3.11526 0.00021 0.00000 0.00675 0.00675 3.12201 D59 -0.01837 -0.00028 0.00000 0.00011 0.00011 -0.01826 D60 -3.05450 -0.00004 0.00000 0.00685 0.00685 -3.04766 D61 -0.96514 -0.00010 0.00000 0.00668 0.00668 -0.95846 D62 1.14724 -0.00006 0.00000 0.00711 0.00711 1.15435 D63 3.03143 -0.00017 0.00000 0.00446 0.00448 3.03591 D64 -0.08906 0.00002 0.00000 0.01039 0.01041 -0.07866 D65 0.00965 0.00007 0.00000 -0.00174 -0.00174 0.00791 D66 -3.11084 0.00026 0.00000 0.00419 0.00418 -3.10666 D67 -3.04872 0.00005 0.00000 -0.00465 -0.00464 -3.05335 D68 0.12769 0.00005 0.00000 -0.00389 -0.00387 0.12382 D69 -0.02610 -0.00008 0.00000 0.00223 0.00223 -0.02388 D70 -3.13288 -0.00009 0.00000 0.00299 0.00299 -3.12989 D71 0.00710 -0.00001 0.00000 0.00143 0.00143 0.00853 D72 -3.13451 0.00005 0.00000 0.00332 0.00332 -3.13119 D73 3.12740 -0.00021 0.00000 -0.00459 -0.00459 3.12282 D74 -0.01420 -0.00015 0.00000 -0.00270 -0.00270 -0.01690 D75 -0.00773 -0.00005 0.00000 -0.00157 -0.00157 -0.00930 D76 -3.13754 -0.00003 0.00000 -0.00148 -0.00149 -3.13903 D77 3.13388 -0.00010 0.00000 -0.00347 -0.00347 3.13041 D78 0.00407 -0.00009 0.00000 -0.00339 -0.00339 0.00068 D79 -0.00869 0.00004 0.00000 0.00207 0.00207 -0.00662 D80 -3.14104 0.00003 0.00000 -0.00144 -0.00144 3.14070 D81 3.12112 0.00003 0.00000 0.00199 0.00199 3.12311 D82 -0.01123 0.00002 0.00000 -0.00152 -0.00152 -0.01275 D83 0.02586 0.00002 0.00000 -0.00244 -0.00244 0.02342 D84 3.13248 0.00003 0.00000 -0.00321 -0.00320 3.12928 D85 -3.12493 0.00003 0.00000 0.00105 0.00105 -3.12388 D86 -0.01831 0.00004 0.00000 0.00029 0.00029 -0.01802 D87 3.08532 -0.00024 0.00000 -0.00910 -0.00908 3.07624 D88 -0.07290 0.00018 0.00000 0.00607 0.00614 -0.06676 D89 0.00564 0.00015 0.00000 0.00842 0.00841 0.01405 D90 3.13061 0.00056 0.00000 0.02360 0.02363 -3.12895 D91 -3.10067 0.00004 0.00000 0.00673 0.00677 -3.09391 D92 0.03742 0.00016 0.00000 0.01113 0.01116 0.04858 D93 -0.01302 -0.00026 0.00000 -0.00876 -0.00875 -0.02177 D94 3.12507 -0.00014 0.00000 -0.00436 -0.00436 3.12072 D95 -0.00062 0.00006 0.00000 -0.00209 -0.00210 -0.00271 D96 3.13761 0.00010 0.00000 0.00144 0.00142 3.13903 D97 -3.12584 -0.00036 0.00000 -0.01714 -0.01709 3.14026 D98 0.01238 -0.00032 0.00000 -0.01361 -0.01357 -0.00118 D99 0.00262 -0.00017 0.00000 -0.00421 -0.00421 -0.00158 D100 -3.13956 0.00003 0.00000 0.00185 0.00185 -3.13771 D101 -3.13556 -0.00021 0.00000 -0.00778 -0.00776 3.13986 D102 0.00544 -0.00001 0.00000 -0.00172 -0.00171 0.00373 D103 -0.00984 0.00006 0.00000 0.00392 0.00392 -0.00592 D104 -3.13984 0.00013 0.00000 0.00343 0.00343 -3.13641 D105 3.13235 -0.00014 0.00000 -0.00214 -0.00214 3.13021 D106 0.00234 -0.00007 0.00000 -0.00263 -0.00262 -0.00028 D107 0.01529 0.00016 0.00000 0.00266 0.00266 0.01795 D108 -3.12278 0.00004 0.00000 -0.00177 -0.00175 -3.12454 D109 -3.13780 0.00009 0.00000 0.00314 0.00313 -3.13466 D110 0.00731 -0.00003 0.00000 -0.00129 -0.00128 0.00604 Item Value Threshold Converged? Maximum Force 0.012260 0.000450 NO RMS Force 0.001456 0.000300 NO Maximum Displacement 0.226722 0.001800 NO RMS Displacement 0.039640 0.001200 NO Predicted change in Energy=-1.038757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.275648 -0.158164 -0.325009 2 6 0 0.145064 -0.584476 1.016445 3 6 0 1.097875 -0.635147 2.056379 4 6 0 2.322841 -0.015406 2.208147 5 6 0 2.675706 -1.586352 -0.349740 6 6 0 1.546518 -1.545987 -0.898197 7 6 0 0.761177 -2.427015 -1.791586 8 8 0 -0.446390 -2.557042 -1.775017 9 8 0 1.585775 -3.096658 -2.625879 10 6 0 0.942116 -4.015995 -3.525730 11 1 0 1.746459 -4.433572 -4.131976 12 1 0 0.430363 -4.805156 -2.968608 13 1 0 0.215299 -3.495283 -4.154281 14 6 0 4.025035 -1.681306 0.073505 15 8 0 4.908897 -0.896066 -0.248332 16 8 0 4.228838 -2.755767 0.884748 17 6 0 5.581401 -2.927443 1.331036 18 1 0 5.587401 -3.870842 1.878569 19 1 0 6.270087 -2.970773 0.483333 20 1 0 5.883869 -2.106676 1.989255 21 1 0 3.020482 -0.547041 2.857081 22 6 0 2.742939 1.345481 1.896196 23 6 0 1.812709 2.402823 1.843593 24 6 0 2.239670 3.714781 1.669229 25 6 0 3.601342 3.998324 1.533575 26 6 0 4.535902 2.960734 1.584661 27 6 0 4.114293 1.648806 1.777954 28 1 0 4.843083 0.844767 1.805462 29 1 0 5.595889 3.175205 1.478950 30 1 0 3.933536 5.024420 1.399770 31 1 0 1.509442 4.518422 1.640749 32 1 0 0.757224 2.184564 1.966339 33 1 0 0.923636 -1.459365 2.749350 34 1 0 -0.686651 -1.272896 1.159776 35 1 0 -0.590254 -0.487675 -0.897492 36 6 0 0.775204 1.151553 -0.896085 37 6 0 2.087451 1.470478 -1.267101 38 6 0 2.381530 2.702404 -1.854815 39 6 0 1.377399 3.640350 -2.088431 40 6 0 0.063582 3.335781 -1.729130 41 6 0 -0.231411 2.103051 -1.150889 42 1 0 -1.260369 1.869117 -0.889252 43 1 0 -0.735033 4.051632 -1.907218 44 1 0 1.613298 4.595855 -2.549654 45 1 0 3.409307 2.922641 -2.129863 46 1 0 2.895491 0.768680 -1.103581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413610 0.000000 3 C 2.564094 1.411339 0.000000 4 C 3.260100 2.546901 1.381178 0.000000 5 C 2.792958 3.045384 3.030471 3.022444 0.000000 6 C 1.967157 2.560162 3.124168 3.548904 1.255986 7 C 2.744863 3.414613 4.258050 4.924684 2.539893 8 O 2.894561 3.468875 4.556098 5.476691 3.566670 9 O 3.955399 4.653303 5.312309 5.779721 2.941051 10 C 5.056843 5.748214 6.527966 7.126602 4.358373 11 H 5.910618 6.624670 7.290023 7.749165 4.824466 12 H 5.348559 5.811728 6.563920 7.302189 4.718128 13 H 5.079698 5.934150 6.894318 7.551937 4.916518 14 C 4.066531 4.140814 3.687073 3.198340 1.417336 15 O 4.692268 4.938710 4.461353 3.673900 2.339642 16 O 4.882496 4.626992 3.958874 3.590792 2.302978 17 C 6.209863 5.928087 5.087509 4.457296 3.614774 18 H 6.845031 6.415800 5.536893 5.062644 4.319979 19 H 6.670644 6.595038 5.889092 5.223977 3.940839 20 H 6.372179 6.016422 5.007559 4.135486 4.004241 21 H 4.220312 3.414289 2.084540 1.091079 3.388619 22 C 3.644478 3.353751 2.579686 1.458016 3.693832 23 C 3.691076 3.519825 3.128183 2.498193 4.633464 24 C 4.778500 4.826708 4.513918 3.769834 5.689321 25 C 5.638347 5.763274 5.292421 4.266104 5.965927 26 C 5.614635 5.671935 4.997291 3.760823 5.279984 27 C 4.735271 4.617599 3.793777 2.482735 4.130722 28 H 5.138700 4.973597 4.034810 2.693265 3.905478 29 H 6.532272 6.637816 5.923204 4.628669 5.877415 30 H 6.573749 6.779319 6.364181 5.352351 6.953073 31 H 5.220814 5.318914 5.186656 4.641029 6.526138 32 H 3.312183 2.990755 2.841640 2.710995 4.823339 33 H 3.400690 2.091546 1.090827 2.082232 3.562335 34 H 2.091227 1.089135 2.096462 3.425989 3.698964 35 H 1.089083 2.052612 3.405419 4.284174 3.489071 36 C 1.513619 2.658692 3.466044 3.659676 3.377355 37 C 2.612019 3.634596 4.056900 3.786899 3.245275 38 C 3.867544 4.904029 5.299477 4.888517 4.554693 39 C 4.330383 5.385913 5.961330 5.720052 5.659246 40 C 3.771496 4.786777 5.582841 5.642416 5.740497 41 C 2.460138 3.473020 4.421685 4.721778 4.764962 42 H 2.605299 3.409845 4.528730 5.097519 5.265361 43 H 4.609473 5.551205 6.405900 6.544282 6.770949 44 H 5.416553 6.458220 6.988890 6.663621 6.647407 45 H 4.750650 5.731877 5.960302 5.350782 4.902860 46 H 2.885964 3.726981 3.897115 3.451125 2.482491 6 7 8 9 10 6 C 0.000000 7 C 1.480242 0.000000 8 O 2.400568 1.214660 0.000000 9 O 2.321854 1.350714 2.268224 0.000000 10 C 3.656525 2.358994 2.668611 1.438475 0.000000 11 H 4.339984 3.236430 3.726286 2.020269 1.090355 12 H 4.019277 2.674018 2.692094 2.090790 1.093184 13 H 4.021689 2.649813 2.641784 2.091200 1.092923 14 C 2.665626 3.832416 4.917071 3.903830 5.282959 15 O 3.485731 4.682843 5.811085 4.640957 6.017529 16 O 3.440538 4.392666 5.382527 4.407549 5.642963 17 C 4.812295 5.765046 6.791099 5.625908 6.804123 18 H 5.426244 6.232745 7.175054 6.074737 7.127847 19 H 5.123549 5.984900 7.098055 5.623685 6.749249 20 H 5.240646 6.374900 7.378669 6.383819 7.647319 21 H 4.156028 5.499897 6.125001 6.214642 7.556026 22 C 4.195312 5.635498 6.235327 6.443663 7.834901 23 C 4.814703 6.135762 6.542028 7.090273 8.413607 24 C 5.894727 7.203113 7.642873 8.079061 9.404049 25 C 6.393371 7.772272 8.384732 8.467723 9.843646 26 C 5.950760 7.394284 8.158218 7.945055 9.365156 27 C 4.895095 6.371603 7.149307 6.950293 8.383421 28 H 4.888028 6.348643 7.236758 6.766216 8.201595 29 H 6.658670 8.090471 8.941817 8.500994 9.920574 30 H 7.358583 8.704739 9.313516 9.363211 10.720925 31 H 6.574547 7.783310 8.096599 8.729225 9.992529 32 H 4.769230 5.948838 6.158673 7.047429 8.285163 33 H 3.701362 4.645733 4.853016 5.657936 6.775937 34 H 3.049077 3.484068 3.212439 4.777154 5.668460 35 H 2.384495 2.527214 2.252338 3.811720 4.658845 36 C 2.805646 3.688938 4.002310 4.657950 5.800555 37 C 3.086707 4.150246 4.785316 4.791314 6.042730 38 C 4.434094 5.379636 5.972041 5.903972 7.071122 39 C 5.323847 6.105798 6.467774 6.761623 7.802238 40 C 5.169256 5.805201 5.915026 6.670645 7.618937 41 C 4.066984 4.681583 4.706614 5.702169 6.667815 42 H 4.420591 4.832970 4.586722 5.981248 6.814433 43 H 6.128371 6.650179 6.616295 7.549879 8.397560 44 H 6.360345 7.114877 7.483736 7.692940 8.692938 45 H 4.995560 5.978783 6.709638 6.308983 7.495342 46 H 2.686931 3.903987 4.762291 4.355868 5.707504 11 12 13 14 15 11 H 0.000000 12 H 1.795442 0.000000 13 H 1.795921 1.779843 0.000000 14 C 5.518419 5.651067 5.973171 0.000000 15 O 6.131693 6.537443 6.636432 1.225314 0.000000 16 O 5.843352 5.785910 6.484380 1.361660 2.281412 17 C 6.842493 6.967492 7.694556 2.357226 2.659541 18 H 7.155149 7.138846 8.086767 3.239338 3.719324 19 H 6.626015 7.027321 7.644804 2.621249 2.587003 20 H 7.746101 7.848754 8.473721 2.703017 2.724508 21 H 8.097850 7.666740 8.106810 3.169223 3.651235 22 C 8.410071 8.175858 8.150474 3.758645 3.783505 23 C 9.080095 8.776282 8.562352 4.970685 4.984496 24 C 10.014634 9.867747 9.486641 5.903526 5.662307 25 C 10.326468 10.383931 9.998556 5.879585 5.370283 26 C 9.753805 9.894279 9.658324 4.908474 4.286478 27 C 8.805069 8.817869 8.766710 3.742026 3.348671 28 H 8.526613 8.613099 8.704651 3.170161 2.693121 29 H 10.207551 10.495218 10.255703 5.294200 4.475568 30 H 11.173054 11.312626 10.828577 6.836235 6.222517 31 H 10.654516 10.456561 9.973797 6.871760 6.666453 32 H 9.053604 8.562518 8.367576 5.404290 5.624183 33 H 7.541591 6.643243 7.232346 4.102204 5.018537 34 H 6.626653 5.546902 5.830241 4.852501 5.782294 35 H 5.611793 4.896102 4.505696 4.865026 5.552374 36 C 6.527476 6.316379 5.702842 4.418890 4.658298 37 C 6.571271 6.710041 6.041485 3.935124 3.820861 38 C 7.517376 7.836520 6.956395 5.063244 4.681597 39 C 8.336696 8.543896 7.519007 6.324869 6.036266 40 C 8.304733 8.242917 7.250366 6.641820 6.601392 41 C 7.451597 7.173937 6.368772 5.825618 6.019309 42 H 7.699361 7.192232 6.450953 6.439557 6.790939 43 H 9.116252 8.995965 7.931478 7.710259 7.686714 44 H 9.167989 9.484401 8.366346 7.218046 6.805751 45 H 7.803038 8.324449 7.449141 5.141039 4.513474 46 H 6.128204 6.373604 5.888258 2.943439 2.748933 16 17 18 19 20 16 O 0.000000 17 C 1.434598 0.000000 18 H 2.019100 1.090793 0.000000 19 H 2.091426 1.093054 1.795235 0.000000 20 H 2.092937 1.094713 1.792324 1.778659 0.000000 21 H 3.198232 3.814895 4.312100 4.697775 3.374102 22 C 4.477852 5.160828 5.941490 5.750392 4.668136 23 C 5.776514 6.548090 7.321775 7.112950 6.077100 24 C 6.814704 7.443163 8.294143 7.896027 6.875461 25 C 6.814138 7.206101 8.123252 7.536148 6.533651 26 C 5.767370 5.985651 6.918270 6.277189 5.259216 27 C 4.495687 4.826405 5.713727 5.259658 4.156885 28 H 3.766810 3.872952 4.774549 4.282839 3.134969 29 H 6.115418 6.104457 7.057375 6.262495 5.314284 30 H 7.802805 8.121102 9.060364 8.379883 7.416456 31 H 7.802594 8.492212 9.330919 8.949380 7.946634 32 H 6.134232 7.057542 7.746370 7.692104 6.685638 33 H 4.010207 5.085434 5.322047 6.000311 5.059710 34 H 5.141651 6.485008 6.828595 7.192814 6.674950 35 H 5.616428 7.000580 7.570717 7.425411 7.271089 36 C 5.510544 6.685641 7.488684 7.006433 6.711162 37 C 5.203570 6.188676 7.118609 6.346903 6.149201 38 C 6.380391 7.216924 8.211171 7.264486 7.083114 39 C 7.607944 8.514827 9.480465 8.617385 8.364455 40 C 7.828709 8.890383 9.770542 9.120764 8.793320 41 C 6.902590 8.078032 8.872631 8.407369 8.060953 42 H 7.393782 8.645604 9.354139 9.056285 8.667922 43 H 8.875572 9.954452 10.819933 10.202972 9.844650 44 H 8.525404 9.349096 10.348315 9.388214 9.152235 45 H 6.481036 7.135776 8.183094 7.053027 6.955906 46 H 4.260633 5.177142 6.137163 5.281071 5.173366 21 22 23 24 25 21 H 0.000000 22 C 2.140553 0.000000 23 C 3.344782 1.409279 0.000000 24 C 4.492637 2.432771 1.390659 0.000000 25 C 4.769633 2.811748 2.416804 1.397480 0.000000 26 C 4.027410 2.433273 2.791790 2.418351 1.397357 27 C 2.680052 1.409468 2.422837 2.791825 2.417245 28 H 2.522876 2.160915 3.407662 3.877280 3.400113 29 H 4.731499 3.414866 3.878400 3.404637 2.158409 30 H 5.830831 3.898532 3.401125 2.157995 1.086798 31 H 5.424170 3.413843 2.146829 1.086224 2.158247 32 H 3.657516 2.156859 1.084782 2.151158 3.400884 33 H 2.289259 3.450347 4.065383 5.447053 6.199563 34 H 4.141322 4.377248 4.497257 5.805154 6.805319 35 H 5.209391 4.719674 4.652178 5.679538 6.603313 36 C 4.691775 3.421465 3.185582 3.910963 4.689820 37 C 4.685062 3.232915 3.259013 3.698932 4.065176 38 C 5.759263 4.005239 3.753869 3.669320 3.827340 39 C 6.685211 4.796704 4.145091 3.856041 4.265324 40 C 6.697231 4.927803 4.085855 4.053128 4.857979 41 C 5.801863 4.324974 3.638023 4.081296 5.048604 42 H 6.180495 4.905037 4.146938 4.711960 5.834368 43 H 7.612505 5.821126 4.824743 4.664043 5.535887 44 H 7.593571 5.621975 4.914242 4.355181 4.580625 45 H 6.087650 4.375001 4.313664 4.053225 3.822924 46 H 4.175355 3.058535 3.539587 4.098546 4.228879 26 27 28 29 30 26 C 0.000000 27 C 1.391500 0.000000 28 H 2.149519 1.085528 0.000000 29 H 1.086621 2.148121 2.470682 0.000000 30 H 2.157737 3.401539 4.296669 2.487827 0.000000 31 H 3.404262 3.877985 4.963470 4.304586 2.488038 32 H 3.876406 3.404767 4.302927 4.963023 4.298225 33 H 5.825997 4.559016 4.643492 6.702470 7.274636 34 H 6.736410 5.653986 5.956456 7.704400 7.814084 35 H 6.658084 5.818533 6.213092 7.571825 7.491680 36 C 4.854904 4.306653 4.892864 5.742383 5.499555 37 C 4.043306 3.662274 4.174406 4.770327 4.811520 38 C 4.066700 4.160474 4.786198 4.655065 4.288682 39 C 4.891792 5.138654 5.915121 5.544206 4.540597 40 C 5.578847 5.617276 6.445319 6.397186 5.255289 41 C 5.562925 5.260191 6.006146 6.482514 5.690961 42 H 6.395986 6.004125 6.750030 7.370381 6.494013 43 H 6.416077 6.547521 7.428551 7.232899 5.803276 44 H 5.320507 5.802436 6.593119 5.840285 4.600556 45 H 3.881799 4.170215 4.675475 4.227110 4.141328 46 H 3.837017 3.250130 3.501634 4.444432 5.045356 31 32 33 34 35 31 H 0.000000 32 H 2.473607 0.000000 33 H 6.107872 3.730820 0.000000 34 H 6.212368 3.832668 2.270361 0.000000 35 H 5.992695 4.142231 4.066386 2.204136 0.000000 36 C 4.279070 3.043174 4.486437 3.498791 2.133435 37 C 4.252016 3.568550 5.105911 4.594723 3.337826 38 C 4.034529 4.184225 6.375273 5.857005 4.463695 39 C 3.833435 4.352595 7.043942 6.241084 4.725525 40 C 3.852952 3.932294 6.617394 5.490768 3.967107 41 C 4.081400 3.271261 5.407106 4.116240 2.627706 42 H 4.592556 3.510639 5.393338 3.794722 2.450222 43 H 4.224172 4.551617 7.403101 6.144867 4.652507 44 H 4.192404 5.190508 8.075937 7.313814 5.781657 45 H 4.513703 4.935298 7.013363 6.723179 5.398656 46 H 4.849024 4.000164 4.868005 4.703462 3.710973 36 37 38 39 40 36 C 0.000000 37 C 1.400485 0.000000 38 C 2.429935 1.396256 0.000000 39 C 2.824613 2.426335 1.393771 0.000000 40 C 2.443609 2.790855 2.406210 1.395699 0.000000 41 C 1.408385 2.406403 2.771678 2.414652 1.393201 42 H 2.158357 3.392578 3.858770 3.396044 2.146938 43 H 3.422524 3.877954 3.396488 2.159714 1.087172 44 H 3.911510 3.411414 2.158272 1.086906 2.159321 45 H 3.405504 2.144863 1.086500 2.155336 3.394871 46 H 2.164546 1.082676 2.137240 3.394262 3.873116 41 42 43 44 45 41 C 0.000000 42 H 1.087167 0.000000 43 H 2.150032 2.464874 0.000000 44 H 3.401995 4.295346 2.494707 0.000000 45 H 3.858102 4.945190 4.301134 2.490285 0.000000 46 H 3.400044 4.304424 4.960273 4.287471 2.440658 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.513354 1.467067 1.108260 2 6 0 -0.472127 0.670031 2.275019 3 6 0 -0.065235 -0.669607 2.453023 4 6 0 0.697202 -1.508499 1.663970 5 6 0 -1.598831 -0.772826 -0.158717 6 6 0 -1.868054 0.416035 0.143986 7 6 0 -3.078384 1.268185 0.151526 8 8 0 -3.324182 2.141884 0.958763 9 8 0 -3.897994 0.920115 -0.864109 10 6 0 -5.131090 1.656513 -0.944126 11 1 0 -5.640078 1.267422 -1.826402 12 1 0 -5.735407 1.493707 -0.047830 13 1 0 -4.935080 2.726308 -1.051829 14 6 0 -1.399328 -2.073915 -0.684272 15 8 0 -0.679068 -2.331446 -1.641507 16 8 0 -2.107456 -3.013209 0.001585 17 6 0 -1.971536 -4.352688 -0.493786 18 1 0 -2.667619 -4.950761 0.095797 19 1 0 -2.224773 -4.404136 -1.555855 20 1 0 -0.949023 -4.719005 -0.357128 21 1 0 0.494741 -2.570965 1.807598 22 6 0 1.909099 -1.247541 0.896495 23 6 0 2.779762 -0.194702 1.242245 24 6 0 3.993199 -0.032492 0.582556 25 6 0 4.358799 -0.910007 -0.441775 26 6 0 3.506554 -1.959440 -0.795295 27 6 0 2.300123 -2.136600 -0.124913 28 1 0 1.636118 -2.946380 -0.410786 29 1 0 3.785271 -2.644320 -1.591536 30 1 0 5.308522 -0.783289 -0.954706 31 1 0 4.656349 0.778826 0.868698 32 1 0 2.503750 0.475836 2.049058 33 1 0 -0.620077 -1.178428 3.242424 34 1 0 -1.156655 1.018939 3.046965 35 1 0 -1.108184 2.359417 1.297970 36 6 0 0.571585 1.801115 0.107080 37 6 0 0.885325 1.106998 -1.068134 38 6 0 1.869817 1.584431 -1.935523 39 6 0 2.559677 2.762362 -1.654151 40 6 0 2.255226 3.468653 -0.489488 41 6 0 1.266679 2.997121 0.371581 42 1 0 1.025853 3.562987 1.268092 43 1 0 2.778338 4.392158 -0.254038 44 1 0 3.322286 3.129803 -2.335898 45 1 0 2.093174 1.023122 -2.838588 46 1 0 0.371436 0.188825 -1.323208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2656692 0.1847203 0.1365293 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2302.9287833366 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.37D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003253 0.001147 0.000456 Ang= -0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12218844 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.001496155 -0.000417049 -0.002791348 2 6 -0.000119315 0.000269754 0.003154121 3 6 -0.000338662 -0.000108308 -0.000284239 4 6 -0.001245412 0.000859998 0.002320950 5 6 0.004059353 -0.001844714 -0.002656301 6 6 -0.004848310 0.003635813 0.004345875 7 6 0.001970711 -0.000660394 -0.002763949 8 8 0.001109953 -0.001645174 -0.001625974 9 8 -0.002031232 0.000307598 0.000856288 10 6 -0.000307275 0.000450559 0.000673165 11 1 -0.000164627 0.000002105 0.000051484 12 1 -0.000028161 -0.000128526 0.000179482 13 1 -0.000073936 0.000253897 -0.000121920 14 6 -0.000610867 0.000280779 0.000354533 15 8 0.000389464 0.000239405 -0.000337982 16 8 0.000212455 -0.000231455 0.000525504 17 6 -0.000257999 0.000080307 -0.000246344 18 1 -0.000019460 0.000002350 0.000031946 19 1 0.000035453 -0.000032135 -0.000006019 20 1 0.000001650 0.000065208 -0.000037249 21 1 0.000340324 -0.000328466 -0.000751056 22 6 -0.000427970 -0.000587418 -0.001294410 23 6 0.000032288 0.000387911 -0.000176824 24 6 -0.000006711 -0.000002072 0.000166098 25 6 -0.000083391 0.000076464 0.000210944 26 6 0.000197879 -0.000074025 -0.000289629 27 6 0.000197718 0.000312497 0.000273335 28 1 0.000013027 -0.000136203 0.000128127 29 1 -0.000017593 0.000043007 0.000029468 30 1 -0.000020673 -0.000007260 -0.000036147 31 1 -0.000002915 0.000041791 -0.000080445 32 1 -0.000023971 0.000012332 0.000191632 33 1 0.000241192 -0.000240011 -0.000044505 34 1 0.000247795 -0.000135159 -0.000045117 35 1 0.000231036 0.000876325 0.000134936 36 6 -0.000326784 -0.000073173 -0.000735936 37 6 0.000003762 -0.000302467 0.000692927 38 6 0.000039919 -0.000083413 -0.000231105 39 6 0.000156731 0.000128108 0.000033980 40 6 -0.000012986 0.000174017 0.000374778 41 6 0.000343570 -0.000675011 -0.000254599 42 1 -0.000371364 -0.000224914 0.000037972 43 1 -0.000002120 -0.000074040 -0.000027713 44 1 0.000016541 -0.000021867 -0.000040895 45 1 0.000017403 0.000033390 -0.000000307 46 1 -0.000012645 -0.000500360 0.000112468 ------------------------------------------------------------------- Cartesian Forces: Max 0.004848310 RMS 0.001020898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003626751 RMS 0.000627830 Search for a saddle point. Step number 37 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01886 -0.00454 0.00408 0.00777 0.00898 Eigenvalues --- 0.01160 0.01188 0.01214 0.01565 0.01737 Eigenvalues --- 0.01747 0.01885 0.01930 0.02030 0.02106 Eigenvalues --- 0.02111 0.02124 0.02125 0.02138 0.02150 Eigenvalues --- 0.02150 0.02152 0.02158 0.02160 0.02162 Eigenvalues --- 0.02171 0.02188 0.02283 0.02300 0.02385 Eigenvalues --- 0.02515 0.02822 0.04008 0.04512 0.04924 Eigenvalues --- 0.05344 0.05614 0.06570 0.06924 0.07503 Eigenvalues --- 0.07868 0.08543 0.09475 0.10163 0.10173 Eigenvalues --- 0.10637 0.10644 0.14258 0.15522 0.15904 Eigenvalues --- 0.15995 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16006 Eigenvalues --- 0.16009 0.16013 0.16024 0.16036 0.16055 Eigenvalues --- 0.16110 0.18580 0.19659 0.21200 0.22001 Eigenvalues --- 0.22010 0.22024 0.22026 0.23412 0.23509 Eigenvalues --- 0.23732 0.24842 0.24918 0.25007 0.25051 Eigenvalues --- 0.25065 0.25620 0.28395 0.30050 0.31480 Eigenvalues --- 0.31522 0.32729 0.33464 0.34424 0.34443 Eigenvalues --- 0.34444 0.34453 0.34457 0.34518 0.34756 Eigenvalues --- 0.34762 0.34777 0.34778 0.34887 0.34976 Eigenvalues --- 0.35149 0.35154 0.35175 0.35181 0.35182 Eigenvalues --- 0.35188 0.35245 0.35457 0.35892 0.36726 Eigenvalues --- 0.37834 0.39800 0.40054 0.41586 0.41761 Eigenvalues --- 0.42029 0.42091 0.44987 0.45344 0.45710 Eigenvalues --- 0.45937 0.46395 0.46413 0.46462 0.46736 Eigenvalues --- 0.47767 0.54543 0.55217 0.60108 0.65102 Eigenvalues --- 0.96804 0.97828 Eigenvectors required to have negative eigenvalues: R2 R9 D25 D14 D5 1 0.58654 0.55601 -0.18505 -0.16834 0.16688 D6 D28 D13 A24 D23 1 0.15719 -0.14604 -0.14237 0.12373 -0.10741 RFO step: Lambda0=5.310445131D-06 Lambda=-4.77073555D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09355073 RMS(Int)= 0.01404872 Iteration 2 RMS(Cart)= 0.03570547 RMS(Int)= 0.00142710 Iteration 3 RMS(Cart)= 0.00136006 RMS(Int)= 0.00079499 Iteration 4 RMS(Cart)= 0.00000520 RMS(Int)= 0.00079499 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00079499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67134 0.00243 0.00000 0.02627 0.02616 2.69750 R2 3.71739 -0.00174 0.00000 -0.19791 -0.19728 3.52011 R3 2.05807 -0.00052 0.00000 -0.00212 -0.00212 2.05595 R4 2.86033 -0.00143 0.00000 -0.00291 -0.00291 2.85741 R5 2.66704 -0.00073 0.00000 -0.00465 -0.00492 2.66212 R6 2.05817 -0.00011 0.00000 -0.00162 -0.00162 2.05655 R7 2.61005 -0.00027 0.00000 0.00135 0.00127 2.61132 R8 2.06136 0.00011 0.00000 0.00100 0.00100 2.06236 R9 5.71159 0.00113 0.00000 0.13019 0.12987 5.84146 R10 2.06184 -0.00007 0.00000 -0.00027 -0.00027 2.06157 R11 2.75525 0.00021 0.00000 0.00385 0.00385 2.75910 R12 2.37347 0.00221 0.00000 0.01874 0.01911 2.39258 R13 2.67838 -0.00018 0.00000 -0.00491 -0.00491 2.67347 R14 2.79725 0.00225 0.00000 0.01925 0.01925 2.81650 R15 2.29537 -0.00095 0.00000 -0.00315 -0.00315 2.29223 R16 2.55248 -0.00304 0.00000 -0.01609 -0.01609 2.53638 R17 2.71832 -0.00060 0.00000 -0.00330 -0.00330 2.71503 R18 2.06047 -0.00015 0.00000 -0.00118 -0.00118 2.05929 R19 2.06582 0.00020 0.00000 0.00150 0.00150 2.06732 R20 2.06532 0.00024 0.00000 0.00163 0.00163 2.06695 R21 2.31551 0.00052 0.00000 0.00320 0.00320 2.31871 R22 2.57316 0.00025 0.00000 0.00319 0.00319 2.57635 R23 2.71100 -0.00032 0.00000 -0.00254 -0.00254 2.70845 R24 2.06130 0.00001 0.00000 0.00019 0.00019 2.06150 R25 2.06557 0.00003 0.00000 0.00002 0.00002 2.06559 R26 2.06871 0.00003 0.00000 0.00062 0.00062 2.06933 R27 2.66315 0.00033 0.00000 0.00187 0.00187 2.66502 R28 2.66351 0.00031 0.00000 0.00196 0.00196 2.66547 R29 2.62796 0.00002 0.00000 -0.00025 -0.00025 2.62772 R30 2.04994 0.00004 0.00000 0.00036 0.00036 2.05030 R31 2.64085 -0.00001 0.00000 -0.00004 -0.00004 2.64082 R32 2.05267 0.00003 0.00000 0.00026 0.00026 2.05292 R33 2.64062 0.00011 0.00000 0.00017 0.00016 2.64078 R34 2.05375 -0.00001 0.00000 -0.00004 -0.00004 2.05371 R35 2.62955 0.00008 0.00000 0.00058 0.00058 2.63013 R36 2.05342 -0.00001 0.00000 -0.00009 -0.00009 2.05333 R37 2.05135 0.00011 0.00000 -0.00009 -0.00009 2.05126 R38 2.64653 -0.00050 0.00000 -0.00382 -0.00382 2.64272 R39 2.66146 -0.00075 0.00000 -0.00488 -0.00488 2.65658 R40 2.63854 0.00003 0.00000 0.00020 0.00020 2.63874 R41 2.04596 0.00033 0.00000 0.00133 0.00133 2.04729 R42 2.63385 0.00017 0.00000 0.00066 0.00066 2.63450 R43 2.05319 0.00002 0.00000 0.00003 0.00003 2.05322 R44 2.63749 0.00040 0.00000 0.00167 0.00166 2.63915 R45 2.05396 0.00000 0.00000 0.00010 0.00010 2.05406 R46 2.63277 0.00011 0.00000 0.00089 0.00089 2.63366 R47 2.05446 -0.00004 0.00000 -0.00026 -0.00026 2.05420 R48 2.05445 0.00041 0.00000 0.00169 0.00169 2.05614 A1 1.69453 0.00110 0.00000 0.02446 0.02467 1.71921 A2 1.91148 0.00004 0.00000 -0.01393 -0.01509 1.89639 A3 2.27769 0.00013 0.00000 -0.00815 -0.00810 2.26959 A4 1.71836 0.00037 0.00000 0.02514 0.02562 1.74398 A5 1.86221 -0.00159 0.00000 0.00445 0.00401 1.86621 A6 1.90274 -0.00001 0.00000 -0.01208 -0.01251 1.89024 A7 2.27535 -0.00046 0.00000 -0.00781 -0.00663 2.26872 A8 1.96714 0.00009 0.00000 -0.00119 -0.00178 1.96536 A9 1.97783 0.00025 0.00000 0.00518 0.00446 1.98228 A10 2.29643 -0.00036 0.00000 0.00121 0.00328 2.29971 A11 1.96859 0.00025 0.00000 0.00167 0.00038 1.96897 A12 1.99423 0.00010 0.00000 0.00257 0.00144 1.99567 A13 1.34625 0.00105 0.00000 -0.03035 -0.03079 1.31546 A14 1.99743 -0.00002 0.00000 0.00148 0.00061 1.99804 A15 2.27949 -0.00024 0.00000 0.00624 0.00712 2.28661 A16 1.74715 -0.00036 0.00000 0.01079 0.01142 1.75857 A17 1.84463 -0.00102 0.00000 0.00260 0.00243 1.84706 A18 1.97993 0.00033 0.00000 -0.00280 -0.00299 1.97694 A19 1.82130 -0.00093 0.00000 -0.03943 -0.03739 1.78391 A20 1.46384 0.00025 0.00000 -0.02578 -0.02283 1.44101 A21 2.98953 0.00071 0.00000 0.06155 0.05819 3.04771 A22 2.06719 0.00019 0.00000 0.02484 0.02262 2.08982 A23 1.82658 0.00198 0.00000 0.02896 0.02822 1.85481 A24 2.37663 -0.00206 0.00000 -0.06505 -0.06460 2.31203 A25 2.19313 0.00182 0.00000 0.00181 0.00162 2.19475 A26 1.92194 0.00180 0.00000 0.02576 0.02558 1.94753 A27 2.16794 -0.00363 0.00000 -0.02819 -0.02835 2.13958 A28 2.01536 -0.00295 0.00000 -0.02646 -0.02646 1.98891 A29 1.83640 0.00017 0.00000 0.00269 0.00269 1.83909 A30 1.93053 -0.00011 0.00000 -0.00233 -0.00233 1.92820 A31 1.93140 -0.00022 0.00000 -0.00271 -0.00271 1.92869 A32 1.93075 -0.00001 0.00000 -0.00060 -0.00060 1.93015 A33 1.93187 0.00001 0.00000 0.00025 0.00025 1.93212 A34 1.90257 0.00016 0.00000 0.00259 0.00259 1.90516 A35 2.17166 -0.00019 0.00000 0.00145 0.00145 2.17311 A36 1.95332 0.00025 0.00000 0.00311 0.00311 1.95643 A37 2.15820 -0.00007 0.00000 -0.00456 -0.00456 2.15364 A38 2.00521 -0.00042 0.00000 -0.00366 -0.00366 2.00155 A39 1.83883 -0.00001 0.00000 0.00015 0.00015 1.83899 A40 1.93640 0.00005 0.00000 0.00131 0.00131 1.93770 A41 1.93674 -0.00006 0.00000 -0.00078 -0.00078 1.93596 A42 1.93001 0.00000 0.00000 0.00047 0.00047 1.93048 A43 1.92315 0.00003 0.00000 -0.00093 -0.00093 1.92222 A44 1.89858 -0.00001 0.00000 -0.00022 -0.00022 1.89835 A45 2.11541 0.00038 0.00000 0.00458 0.00457 2.11998 A46 2.09342 -0.00019 0.00000 -0.00088 -0.00089 2.09253 A47 2.06875 -0.00021 0.00000 -0.00278 -0.00279 2.06597 A48 2.10579 0.00006 0.00000 0.00126 0.00126 2.10705 A49 2.07953 -0.00003 0.00000 -0.00137 -0.00138 2.07814 A50 2.09755 -0.00003 0.00000 -0.00011 -0.00013 2.09742 A51 2.09756 0.00004 0.00000 0.00021 0.00021 2.09777 A52 2.08848 0.00002 0.00000 0.00086 0.00086 2.08934 A53 2.09715 -0.00006 0.00000 -0.00107 -0.00108 2.09607 A54 2.09147 0.00006 0.00000 0.00029 0.00028 2.09175 A55 2.09595 -0.00005 0.00000 -0.00055 -0.00055 2.09540 A56 2.09571 -0.00001 0.00000 0.00030 0.00030 2.09601 A57 2.09730 -0.00006 0.00000 -0.00087 -0.00088 2.09642 A58 2.09705 -0.00001 0.00000 -0.00038 -0.00038 2.09667 A59 2.08882 0.00007 0.00000 0.00126 0.00126 2.09008 A60 2.10522 0.00010 0.00000 0.00190 0.00191 2.10713 A61 2.08482 -0.00015 0.00000 -0.00199 -0.00199 2.08284 A62 2.09259 0.00005 0.00000 0.00005 0.00005 2.09264 A63 2.22213 -0.00154 0.00000 -0.02026 -0.02029 2.20184 A64 2.00089 0.00071 0.00000 0.01301 0.01294 2.01383 A65 2.05773 0.00082 0.00000 0.00607 0.00602 2.06375 A66 2.10573 -0.00021 0.00000 -0.00138 -0.00140 2.10433 A67 2.10794 -0.00028 0.00000 -0.00215 -0.00217 2.10577 A68 2.06951 0.00049 0.00000 0.00355 0.00354 2.07305 A69 2.10897 -0.00021 0.00000 -0.00185 -0.00186 2.10711 A70 2.07675 0.00013 0.00000 0.00087 0.00087 2.07762 A71 2.09747 0.00008 0.00000 0.00098 0.00098 2.09845 A72 2.08079 0.00004 0.00000 0.00047 0.00045 2.08124 A73 2.10176 -0.00004 0.00000 -0.00064 -0.00064 2.10112 A74 2.10062 0.00001 0.00000 0.00013 0.00013 2.10075 A75 2.09353 -0.00001 0.00000 0.00071 0.00070 2.09423 A76 2.10090 0.00004 0.00000 0.00031 0.00031 2.10122 A77 2.08870 -0.00003 0.00000 -0.00104 -0.00104 2.08766 A78 2.11944 -0.00044 0.00000 -0.00427 -0.00429 2.11516 A79 2.08008 0.00011 0.00000 0.00194 0.00192 2.08200 A80 2.08366 0.00033 0.00000 0.00232 0.00231 2.08597 D1 1.12395 -0.00056 0.00000 0.00310 0.00236 1.12630 D2 -1.61245 -0.00027 0.00000 0.01341 0.01312 -1.59933 D3 2.89742 0.00027 0.00000 0.03694 0.03626 2.93368 D4 0.16103 0.00056 0.00000 0.04725 0.04702 0.20804 D5 -0.95548 0.00052 0.00000 -0.02394 -0.02433 -0.97982 D6 2.59131 0.00081 0.00000 -0.01364 -0.01357 2.57774 D7 -1.09484 -0.00025 0.00000 -0.04153 -0.04106 -1.13590 D8 1.90289 0.00020 0.00000 -0.11106 -0.11296 1.78993 D9 -3.03272 -0.00059 0.00000 -0.03705 -0.03635 -3.06907 D10 -0.03499 -0.00015 0.00000 -0.10658 -0.10825 -0.14324 D11 1.28061 -0.00026 0.00000 -0.03500 -0.03410 1.24651 D12 -2.00485 0.00018 0.00000 -0.10454 -0.10600 -2.11085 D13 1.59211 -0.00031 0.00000 -0.00157 -0.00163 1.59048 D14 -1.62668 -0.00021 0.00000 -0.01973 -0.01974 -1.64642 D15 -0.41837 -0.00033 0.00000 -0.03726 -0.03722 -0.45559 D16 2.64602 -0.00024 0.00000 -0.05542 -0.05533 2.59069 D17 -2.25816 -0.00004 0.00000 -0.06279 -0.06285 -2.32101 D18 0.80623 0.00005 0.00000 -0.08096 -0.08096 0.72527 D19 0.31001 0.00058 0.00000 0.06179 0.06189 0.37189 D20 -2.58010 0.00059 0.00000 0.03320 0.03378 -2.54631 D21 3.04445 0.00026 0.00000 0.05025 0.04988 3.09433 D22 0.15435 0.00028 0.00000 0.02165 0.02177 0.17612 D23 -1.02537 0.00026 0.00000 -0.00790 -0.00652 -1.03190 D24 -2.69017 0.00020 0.00000 -0.00644 -0.00580 -2.69597 D25 0.71581 -0.00018 0.00000 -0.03020 -0.02981 0.68600 D26 1.86184 0.00026 0.00000 0.02092 0.02180 1.88364 D27 0.19705 0.00020 0.00000 0.02239 0.02252 0.21958 D28 -2.68016 -0.00019 0.00000 -0.00138 -0.00148 -2.68164 D29 0.60704 -0.00003 0.00000 -0.00293 -0.00492 0.60212 D30 -2.58561 0.00019 0.00000 -0.00283 0.00224 -2.58337 D31 2.57896 0.00011 0.00000 -0.00620 -0.00942 2.56954 D32 -0.61369 0.00033 0.00000 -0.00610 -0.00226 -0.61595 D33 -1.64439 -0.00003 0.00000 -0.00390 -0.00706 -1.65145 D34 1.44614 0.00019 0.00000 -0.00380 0.00010 1.44625 D35 0.43070 0.00001 0.00000 -0.00480 -0.00454 0.42616 D36 -2.82607 -0.00015 0.00000 0.00446 0.00474 -2.82133 D37 1.93761 0.00051 0.00000 -0.04176 -0.04219 1.89543 D38 -1.31915 0.00035 0.00000 -0.03250 -0.03291 -1.35206 D39 -2.44860 -0.00033 0.00000 -0.02887 -0.02873 -2.47733 D40 0.57782 -0.00049 0.00000 -0.01961 -0.01945 0.55836 D41 0.32683 0.00027 0.00000 0.03581 0.03685 0.36368 D42 -2.61310 -0.00091 0.00000 0.11853 0.11754 -2.49556 D43 -2.47318 0.00038 0.00000 0.17694 0.17796 -2.29522 D44 0.87007 -0.00079 0.00000 0.25966 0.25866 1.12873 D45 -1.61198 -0.00017 0.00000 -0.03946 -0.03885 -1.65083 D46 1.53095 -0.00015 0.00000 -0.03999 -0.03938 1.49156 D47 1.19713 -0.00036 0.00000 -0.18097 -0.18157 1.01556 D48 -1.94313 -0.00033 0.00000 -0.18150 -0.18210 -2.12523 D49 -0.41861 -0.00063 0.00000 -0.21699 -0.21815 -0.63676 D50 2.74271 -0.00022 0.00000 -0.18257 -0.18353 2.55919 D51 2.53992 0.00036 0.00000 -0.29081 -0.28986 2.25006 D52 -0.58194 0.00076 0.00000 -0.25640 -0.25523 -0.83717 D53 3.11509 -0.00017 0.00000 -0.03372 -0.03350 3.08159 D54 -0.00712 0.00015 0.00000 -0.00030 -0.00053 -0.00765 D55 3.11203 0.00002 0.00000 -0.02028 -0.02028 3.09175 D56 -1.08563 0.00005 0.00000 -0.02064 -0.02065 -1.10627 D57 1.02471 0.00002 0.00000 -0.02073 -0.02073 1.00398 D58 3.12201 -0.00014 0.00000 0.00301 0.00301 3.12502 D59 -0.01826 -0.00012 0.00000 0.00248 0.00248 -0.01578 D60 -3.04766 -0.00009 0.00000 0.01698 0.01698 -3.03067 D61 -0.95846 -0.00007 0.00000 0.01834 0.01834 -0.94012 D62 1.15435 -0.00009 0.00000 0.01842 0.01842 1.17277 D63 3.03591 -0.00013 0.00000 0.00801 0.00802 3.04393 D64 -0.07866 -0.00002 0.00000 0.01726 0.01726 -0.06139 D65 0.00791 0.00004 0.00000 -0.00124 -0.00124 0.00667 D66 -3.10666 0.00014 0.00000 0.00801 0.00801 -3.09865 D67 -3.05335 0.00002 0.00000 -0.00888 -0.00886 -3.06222 D68 0.12382 0.00002 0.00000 -0.00789 -0.00787 0.11595 D69 -0.02388 -0.00010 0.00000 0.00062 0.00061 -0.02327 D70 -3.12989 -0.00010 0.00000 0.00161 0.00160 -3.12829 D71 0.00853 0.00002 0.00000 0.00006 0.00006 0.00858 D72 -3.13119 -0.00001 0.00000 0.00277 0.00277 -3.12842 D73 3.12282 -0.00009 0.00000 -0.00931 -0.00931 3.11351 D74 -0.01690 -0.00012 0.00000 -0.00660 -0.00660 -0.02350 D75 -0.00930 -0.00001 0.00000 0.00173 0.00173 -0.00758 D76 -3.13903 -0.00003 0.00000 -0.00262 -0.00262 3.14154 D77 3.13041 0.00001 0.00000 -0.00100 -0.00100 3.12941 D78 0.00068 -0.00001 0.00000 -0.00535 -0.00534 -0.00466 D79 -0.00662 -0.00005 0.00000 -0.00232 -0.00232 -0.00895 D80 3.14070 0.00004 0.00000 -0.00402 -0.00401 3.13669 D81 3.12311 -0.00003 0.00000 0.00202 0.00202 3.12513 D82 -0.01275 0.00006 0.00000 0.00033 0.00033 -0.01242 D83 0.02342 0.00011 0.00000 0.00117 0.00118 0.02460 D84 3.12928 0.00011 0.00000 0.00014 0.00014 3.12942 D85 -3.12388 0.00002 0.00000 0.00285 0.00285 -3.12102 D86 -0.01802 0.00002 0.00000 0.00181 0.00182 -0.01620 D87 3.07624 0.00010 0.00000 -0.00441 -0.00426 3.07198 D88 -0.06676 0.00015 0.00000 0.00556 0.00566 -0.06110 D89 0.01405 0.00001 0.00000 0.01406 0.01409 0.02814 D90 -3.12895 0.00006 0.00000 0.02402 0.02401 -3.10494 D91 -3.09391 -0.00012 0.00000 0.00136 0.00156 -3.09235 D92 0.04858 -0.00005 0.00000 0.01209 0.01225 0.06083 D93 -0.02177 -0.00014 0.00000 -0.01627 -0.01632 -0.03809 D94 3.12072 -0.00008 0.00000 -0.00554 -0.00563 3.11509 D95 -0.00271 0.00011 0.00000 -0.00347 -0.00342 -0.00613 D96 3.13903 0.00003 0.00000 -0.00149 -0.00148 3.13755 D97 3.14026 0.00006 0.00000 -0.01321 -0.01315 3.12711 D98 -0.00118 -0.00002 0.00000 -0.01124 -0.01121 -0.01239 D99 -0.00158 -0.00009 0.00000 -0.00535 -0.00536 -0.00694 D100 -3.13771 -0.00004 0.00000 0.00247 0.00245 -3.13526 D101 3.13986 -0.00001 0.00000 -0.00735 -0.00732 3.13254 D102 0.00373 0.00005 0.00000 0.00047 0.00048 0.00422 D103 -0.00592 -0.00004 0.00000 0.00319 0.00317 -0.00275 D104 -3.13641 0.00008 0.00000 0.00517 0.00518 -3.13123 D105 3.13021 -0.00009 0.00000 -0.00462 -0.00464 3.12557 D106 -0.00028 0.00002 0.00000 -0.00264 -0.00263 -0.00291 D107 0.01795 0.00015 0.00000 0.00776 0.00778 0.02573 D108 -3.12454 0.00009 0.00000 -0.00299 -0.00294 -3.12747 D109 -3.13466 0.00003 0.00000 0.00580 0.00579 -3.12887 D110 0.00604 -0.00003 0.00000 -0.00495 -0.00493 0.00111 Item Value Threshold Converged? Maximum Force 0.003627 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.728654 0.001800 NO RMS Displacement 0.124390 0.001200 NO Predicted change in Energy=-2.269673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341230 -0.189203 -0.384444 2 6 0 0.180722 -0.618850 0.967321 3 6 0 1.119965 -0.679686 2.015487 4 6 0 2.322047 -0.027441 2.213189 5 6 0 2.693109 -1.559417 -0.445885 6 6 0 1.533654 -1.503204 -0.951368 7 6 0 0.734004 -2.477994 -1.746182 8 8 0 -0.406012 -2.818700 -1.510310 9 8 0 1.454068 -3.006984 -2.747765 10 6 0 0.756191 -4.012491 -3.500176 11 1 0 1.440349 -4.304068 -4.296684 12 1 0 0.518346 -4.870208 -2.864143 13 1 0 -0.170288 -3.605949 -3.915780 14 6 0 4.035554 -1.630011 -0.005035 15 8 0 4.915587 -0.837966 -0.327150 16 8 0 4.247043 -2.689080 0.827048 17 6 0 5.596346 -2.825833 1.290611 18 1 0 5.619421 -3.768529 1.839108 19 1 0 6.298112 -2.850824 0.452942 20 1 0 5.868029 -1.997435 1.953228 21 1 0 3.025202 -0.560187 2.854983 22 6 0 2.721375 1.349795 1.938404 23 6 0 1.773028 2.391248 1.868578 24 6 0 2.178928 3.713028 1.721233 25 6 0 3.538096 4.024835 1.629950 26 6 0 4.491543 3.005326 1.696170 27 6 0 4.089835 1.683281 1.863365 28 1 0 4.832799 0.892897 1.902973 29 1 0 5.549349 3.242089 1.621111 30 1 0 3.852867 5.058630 1.514776 31 1 0 1.434814 4.503536 1.681618 32 1 0 0.719223 2.151983 1.965601 33 1 0 0.948837 -1.521446 2.688695 34 1 0 -0.655703 -1.303820 1.092054 35 1 0 -0.541604 -0.480804 -0.949449 36 6 0 0.843061 1.127212 -0.933625 37 6 0 2.168413 1.434802 -1.256944 38 6 0 2.491292 2.663769 -1.835920 39 6 0 1.499689 3.604697 -2.109684 40 6 0 0.170344 3.303115 -1.805842 41 6 0 -0.152514 2.071724 -1.238602 42 1 0 -1.192212 1.839594 -1.017193 43 1 0 -0.618873 4.019207 -2.020302 44 1 0 1.756557 4.557268 -2.565877 45 1 0 3.529581 2.878279 -2.073525 46 1 0 2.962265 0.721582 -1.070324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427455 0.000000 3 C 2.570344 1.408733 0.000000 4 C 3.270704 2.547003 1.381851 0.000000 5 C 2.722609 3.032146 3.050748 3.091167 0.000000 6 C 1.862761 2.508760 3.106694 3.579646 1.266100 7 C 2.692056 3.335511 4.187245 4.919726 2.524410 8 O 2.956383 3.364855 4.397184 5.394245 3.510463 9 O 3.842341 4.596353 5.311921 5.851677 2.988198 10 C 4.949496 5.639724 6.454646 7.139682 4.370116 11 H 5.783234 6.548072 7.285759 7.838710 4.891949 12 H 5.300197 5.733076 6.460124 7.244655 4.641003 13 H 4.940257 5.735036 6.738523 7.522081 4.942419 14 C 3.983454 4.102152 3.672367 3.228754 1.414740 15 O 4.620489 4.913513 4.463154 3.719774 2.339657 16 O 4.792961 4.565139 3.902392 3.565293 2.304606 17 C 6.113418 5.856985 5.016909 4.404904 3.612203 18 H 6.753892 6.345071 5.460509 5.000834 4.320262 19 H 6.577985 6.532132 5.828258 5.184501 3.933404 20 H 6.267370 5.934473 4.927925 4.064781 4.003463 21 H 4.223177 3.414348 2.085416 1.090937 3.464748 22 C 3.664591 3.357601 2.586359 1.460051 3.761535 23 C 3.712800 3.522555 3.143042 2.504044 4.670230 24 C 4.799835 4.829738 4.528126 3.775396 5.723588 25 C 5.660022 5.768435 5.303632 4.270818 6.017222 26 C 5.635518 5.678824 5.004879 3.764531 5.353470 27 C 4.755090 4.624269 3.798274 2.484758 4.218835 28 H 5.155329 4.980225 4.033709 2.692049 4.013633 29 H 6.551376 6.645032 5.929190 4.632048 5.956932 30 H 6.593814 6.783667 6.375558 5.357174 6.999127 31 H 5.242741 5.321823 5.203498 4.647527 6.547440 32 H 3.338674 2.994004 2.860321 2.716659 4.846234 33 H 3.404150 2.089930 1.091353 2.084193 3.587411 34 H 2.101498 1.088278 2.096489 3.428277 3.693932 35 H 1.087960 2.053003 3.404587 4.290491 3.446788 36 C 1.512079 2.664774 3.469700 3.663750 3.298263 37 C 2.595621 3.621568 4.034737 3.768764 3.146183 38 C 3.856034 4.896170 5.281341 4.864827 4.450643 39 C 4.325755 5.389433 5.959628 5.705781 5.555227 40 C 3.774369 4.803369 5.600629 5.645799 5.644293 41 C 2.466812 3.495187 4.447309 4.737595 4.680936 42 H 2.620654 3.444879 4.570567 5.125544 5.193783 43 H 4.616117 5.574658 6.433564 6.553382 6.676006 44 H 5.412096 6.462116 6.987119 6.646715 6.541049 45 H 4.735824 5.717649 5.931727 5.317637 4.800213 46 H 2.858284 3.699424 3.857441 3.428173 2.380194 6 7 8 9 10 6 C 0.000000 7 C 1.490430 0.000000 8 O 2.409408 1.212993 0.000000 9 O 2.344084 1.342197 2.242017 0.000000 10 C 3.660244 2.330594 2.595269 1.436731 0.000000 11 H 4.364021 3.215359 3.657765 2.020338 1.089731 12 H 4.003283 2.649347 2.626021 2.088235 1.093978 13 H 4.014061 2.607141 2.541970 2.088432 1.093785 14 C 2.677896 3.827649 4.838010 4.010323 5.352237 15 O 3.502808 4.710518 5.800224 4.748277 6.119336 16 O 3.454207 4.359760 5.208739 4.547643 5.715096 17 C 4.825068 5.743298 6.623708 5.787898 6.912806 18 H 5.441686 6.195730 6.958923 6.242557 7.226235 19 H 5.146672 5.994535 6.985748 5.808070 6.905758 20 H 5.240968 6.346241 7.213471 6.526988 7.741508 21 H 4.195510 5.486190 5.994155 6.312374 7.579898 22 C 4.230966 5.672546 6.249042 6.522865 7.886330 23 C 4.814162 6.152688 6.580931 7.110082 8.418156 24 C 5.896461 7.241513 7.732286 8.102835 9.432440 25 C 6.421854 7.845252 8.500070 8.541314 9.932562 26 C 6.007113 7.485698 8.257532 8.069863 9.497611 27 C 4.960894 6.450320 7.201538 7.085787 8.504267 28 H 4.977241 6.440447 7.271286 6.946529 8.359161 29 H 6.727650 8.200339 9.055678 8.655018 10.091129 30 H 7.383650 8.784181 9.452064 9.432795 10.817780 31 H 6.559216 7.809142 8.197084 8.719387 9.991708 32 H 4.746831 5.934158 6.168939 7.026433 8.238739 33 H 3.686787 4.541945 4.598926 5.658372 6.674169 34 H 3.001435 3.371283 3.021507 4.700650 5.515335 35 H 2.313439 2.500145 2.408051 3.687578 4.545689 36 C 2.719618 3.697249 4.178872 4.555877 5.745544 37 C 3.021287 4.196052 4.978367 4.739441 6.058008 38 C 4.366139 5.434504 6.209498 5.836500 7.095968 39 C 5.237700 6.141460 6.726885 6.642557 7.778676 40 C 5.068475 5.808829 6.155985 6.507881 7.532070 41 C 3.963052 4.662991 4.904522 5.536421 6.554246 42 H 4.313812 4.783648 4.749840 5.786795 6.648938 43 H 6.022708 6.642216 6.860202 7.361633 8.281847 44 H 6.275798 7.156285 7.758597 7.572483 8.678387 45 H 4.943719 6.050790 6.947063 6.276837 7.563712 46 H 2.646649 3.957172 4.906371 4.357829 5.760415 11 12 13 14 15 11 H 0.000000 12 H 1.795209 0.000000 13 H 1.796276 1.782837 0.000000 14 C 5.683654 5.571726 6.073496 0.000000 15 O 6.312555 6.483136 6.812204 1.227010 0.000000 16 O 6.061216 5.682024 6.545829 1.363348 2.281611 17 C 7.118662 6.872229 7.808274 2.354732 2.651830 18 H 7.443076 7.025328 8.164918 3.237708 3.711637 19 H 6.947570 6.963237 7.841948 2.611379 2.563497 20 H 7.999144 7.751065 8.572855 2.706983 2.729769 21 H 8.226466 7.587425 8.082762 3.216370 3.711696 22 C 8.513725 8.161265 8.197108 3.792528 3.838437 23 C 9.107601 8.757947 8.555796 4.979957 5.012457 24 C 10.051600 9.871938 9.532164 5.913977 5.691812 25 C 10.435332 10.413336 10.135881 5.907447 5.419830 26 C 9.932337 9.930095 9.845588 4.958666 4.364004 27 C 8.989679 8.834766 8.917573 3.804178 3.440481 28 H 8.772281 8.634425 8.895413 3.262079 2.824215 29 H 10.433057 10.546937 10.500811 5.354745 4.565548 30 H 11.280666 11.352348 10.988705 6.861568 6.268326 31 H 10.644905 10.458056 9.983534 6.872339 6.684502 32 H 9.023128 8.525137 8.278626 5.402309 5.639679 33 H 7.535256 6.498734 7.015460 4.098266 5.029669 34 H 6.514094 5.454266 5.532976 4.828861 5.768053 35 H 5.454307 4.904734 4.324757 4.812792 5.504158 36 C 6.416052 6.308834 5.685326 4.319325 4.562368 37 C 6.534886 6.712598 6.160203 3.800864 3.684692 38 C 7.463953 7.855608 7.121740 4.916648 4.518378 39 C 8.205794 8.564827 7.618676 6.185655 5.880735 40 C 8.104718 8.248898 7.232083 6.520620 6.469344 41 C 7.248435 7.161206 6.277226 5.724023 5.914617 42 H 7.445134 7.166497 6.253005 6.355482 6.704528 43 H 8.871258 9.001502 7.870010 7.592012 7.555735 44 H 9.034321 9.513119 8.495474 7.073483 6.640777 45 H 7.803425 8.350549 7.689483 4.985914 4.333742 46 H 6.163018 6.360711 6.052853 2.795850 2.607674 16 17 18 19 20 16 O 0.000000 17 C 1.433252 0.000000 18 H 2.018141 1.090896 0.000000 19 H 2.091172 1.093065 1.795623 0.000000 20 H 2.091471 1.095042 1.792094 1.778792 0.000000 21 H 3.183960 3.767120 4.249168 4.661412 3.310666 22 C 4.458171 5.110867 5.882667 5.713567 4.594083 23 C 5.745892 6.493824 7.262125 7.068220 6.003061 24 C 6.787021 7.390594 8.235567 7.852413 6.802402 25 C 6.798817 7.161229 8.069212 7.501848 6.465356 26 C 5.765536 5.948738 6.868598 6.253303 5.195037 27 C 4.496244 4.788500 5.662371 5.236782 4.088731 28 H 3.785668 3.845380 4.727763 4.273778 3.070545 29 H 6.124158 6.077099 7.014357 6.248908 5.259703 30 H 7.788155 8.078040 9.008032 8.346627 7.351270 31 H 7.769983 8.437469 9.271612 8.902130 7.873359 32 H 6.097353 7.001471 7.686378 7.644621 6.612717 33 H 3.963239 5.025475 5.252193 5.948158 4.996592 34 H 5.101578 6.437706 6.783071 7.152428 6.616782 35 H 5.564491 6.942007 7.519535 7.373290 7.197853 36 C 5.408433 6.570198 7.380375 6.892381 6.583892 37 C 5.066570 6.032725 6.969192 6.192311 5.981021 38 C 6.231136 7.039339 8.041484 7.081067 6.891068 39 C 7.468867 8.348432 9.323604 8.441899 8.183736 40 C 7.710901 8.751773 9.642937 8.973439 8.642341 41 C 6.803548 7.964445 8.769041 8.288750 7.936799 42 H 7.314069 8.554337 9.274041 8.959144 8.566983 43 H 8.762742 9.820675 10.698606 10.057780 9.698908 44 H 8.379977 9.172059 10.180594 9.198848 8.960505 45 H 6.318510 6.937278 7.991006 6.846198 6.742082 46 H 4.108928 5.009646 5.973806 5.119599 4.997838 21 22 23 24 25 21 H 0.000000 22 C 2.140201 0.000000 23 C 3.354386 1.410270 0.000000 24 C 4.501325 2.434395 1.390527 0.000000 25 C 4.773488 2.813897 2.416819 1.397460 0.000000 26 C 4.025653 2.435765 2.792336 2.418607 1.397443 27 C 2.673930 1.410506 2.422569 2.791351 2.416976 28 H 2.507027 2.160584 3.407116 3.876751 3.399976 29 H 4.727691 3.417439 3.878888 3.404636 2.158219 30 H 5.835434 3.900665 3.400858 2.157624 1.086774 31 H 5.435752 3.415737 2.147347 1.086360 2.157688 32 H 3.669388 2.157049 1.084973 2.151119 3.400923 33 H 2.294114 3.456711 4.081795 5.463407 6.211797 34 H 4.148490 4.377515 4.489460 5.796530 6.802341 35 H 5.215564 4.726290 4.641926 5.667633 6.602880 36 C 4.686427 3.438918 3.211692 3.939449 4.715013 37 C 4.649947 3.243954 3.292416 3.749661 4.113205 38 C 5.716950 4.003122 3.783316 3.721808 3.867888 39 C 6.657429 4.792089 4.168182 3.892175 4.279776 40 C 6.693176 4.933822 4.111138 4.079546 4.864905 41 C 5.812252 4.344397 3.669383 4.109759 5.065948 42 H 6.208000 4.928653 4.174284 4.730044 5.844524 43 H 7.616989 5.827037 4.847146 4.681935 5.532156 44 H 7.561979 5.613137 4.935211 4.389813 4.589372 45 H 6.030559 4.368642 4.343139 4.113546 3.876905 46 H 4.129761 3.083038 3.583185 4.165952 4.305176 26 27 28 29 30 26 C 0.000000 27 C 1.391806 0.000000 28 H 2.149786 1.085482 0.000000 29 H 1.086575 2.149128 2.472164 0.000000 30 H 2.157978 3.401566 4.297011 2.487806 0.000000 31 H 3.404179 3.877629 4.963065 4.303987 2.486553 32 H 3.877007 3.404580 4.302410 4.963580 4.297856 33 H 5.833312 4.562599 4.640212 6.707884 7.287583 34 H 6.740017 5.660196 5.967144 7.710244 7.809396 35 H 6.669705 5.834844 6.237593 7.587320 7.487930 36 C 4.873864 4.321331 4.900939 5.757476 5.523553 37 C 4.072390 3.672864 4.168656 4.793769 4.863326 38 C 4.073491 4.147458 4.753732 4.651584 4.337788 39 C 4.878008 5.117207 5.879192 5.518158 4.559394 40 C 5.570056 5.607972 6.426737 6.378200 5.260162 41 C 5.572411 5.269783 6.009366 6.485288 5.704890 42 H 6.405181 6.018477 6.761979 7.374028 6.498144 43 H 6.399724 6.535392 7.408551 7.204912 5.794275 44 H 5.296576 5.772536 6.546870 5.800503 4.614933 45 H 3.892572 4.152229 4.631702 4.226365 4.211217 46 H 3.899701 3.286763 3.516922 4.504419 5.126978 31 32 33 34 35 31 H 0.000000 32 H 2.474372 0.000000 33 H 6.127869 3.750955 0.000000 34 H 6.200260 3.820481 2.274021 0.000000 35 H 5.972636 4.125381 4.066994 2.204112 0.000000 36 C 4.311523 3.077500 4.488627 3.501369 2.122089 37 C 4.311663 3.605454 5.078861 4.581863 3.332910 38 C 4.107793 4.225366 6.353528 5.849647 4.457872 39 C 3.896934 4.396300 7.043097 6.244228 4.712148 40 C 3.899009 3.981226 6.639525 5.504907 3.944403 41 C 4.118374 3.321639 5.435761 4.132729 2.598153 42 H 4.613180 3.556435 5.441900 3.823325 2.410835 43 H 4.261034 4.600483 7.438494 6.166257 4.626315 44 H 4.260003 5.234096 8.075500 7.317910 5.768583 45 H 4.596804 4.973948 6.978292 6.710249 5.396437 46 H 4.920311 4.036599 4.818224 4.676304 3.706405 36 37 38 39 40 36 C 0.000000 37 C 1.398465 0.000000 38 C 2.427305 1.396361 0.000000 39 C 2.819966 2.425449 1.394119 0.000000 40 C 2.438825 2.790011 2.407585 1.396578 0.000000 41 C 1.405804 2.406805 2.774350 2.416312 1.393672 42 H 2.157964 3.393396 3.862354 3.399332 2.149516 43 H 3.417858 3.876961 3.397695 2.160582 1.087034 44 H 3.906918 3.410678 2.158243 1.086961 2.160238 45 H 3.403380 2.145509 1.086515 2.156258 3.396559 46 H 2.162001 1.083379 2.140104 3.395843 3.872999 41 42 43 44 45 41 C 0.000000 42 H 1.088062 0.000000 43 H 2.149705 2.466913 0.000000 44 H 3.403548 4.298769 2.495963 0.000000 45 H 3.860758 4.948741 4.302815 2.490989 0.000000 46 H 3.398978 4.302610 4.959973 4.289860 2.445323 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.639356 1.404343 1.037557 2 6 0 -0.566409 0.618481 2.226980 3 6 0 -0.095204 -0.695533 2.416357 4 6 0 0.761770 -1.482420 1.670760 5 6 0 -1.556261 -0.806910 -0.259455 6 6 0 -1.868118 0.367232 0.097120 7 6 0 -3.176536 1.073417 0.200679 8 8 0 -3.579881 1.679549 1.170870 9 8 0 -3.915758 0.908398 -0.907388 10 6 0 -5.221198 1.503634 -0.831767 11 1 0 -5.673246 1.333577 -1.808622 12 1 0 -5.814033 1.027331 -0.045338 13 1 0 -5.142544 2.574472 -0.623235 14 6 0 -1.252845 -2.087439 -0.778756 15 8 0 -0.506636 -2.292503 -1.730950 16 8 0 -1.889676 -3.081461 -0.096786 17 6 0 -1.637685 -4.402926 -0.591194 18 1 0 -2.300080 -5.055990 -0.021286 19 1 0 -1.857175 -4.470233 -1.659878 20 1 0 -0.593534 -4.689270 -0.427265 21 1 0 0.615051 -2.556006 1.797374 22 6 0 1.988275 -1.148604 0.952427 23 6 0 2.772572 -0.033535 1.313484 24 6 0 3.995581 0.204664 0.696171 25 6 0 4.458952 -0.657223 -0.301493 26 6 0 3.694283 -1.766456 -0.672611 27 6 0 2.478909 -2.019011 -0.043162 28 1 0 1.882407 -2.875241 -0.342037 29 1 0 4.048025 -2.437053 -1.450950 30 1 0 5.415104 -0.468935 -0.782532 31 1 0 4.592016 1.061806 0.995756 32 1 0 2.425153 0.620886 2.106074 33 1 0 -0.649523 -1.237235 3.184694 34 1 0 -1.279429 0.938590 2.984266 35 1 0 -1.249520 2.282603 1.237599 36 6 0 0.447207 1.793509 0.060667 37 6 0 0.816959 1.085466 -1.087228 38 6 0 1.784675 1.595343 -1.955199 39 6 0 2.395681 2.822044 -1.699381 40 6 0 2.023735 3.546088 -0.564547 41 6 0 1.049521 3.041920 0.295130 42 1 0 0.756141 3.618592 1.169918 43 1 0 2.481167 4.509067 -0.352251 44 1 0 3.144073 3.216444 -2.381909 45 1 0 2.055756 1.022652 -2.837840 46 1 0 0.352740 0.135588 -1.323754 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2700060 0.1825142 0.1373032 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2305.8236696026 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.35D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999577 -0.004589 0.004371 -0.028374 Ang= -3.33 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12200605 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.003988759 -0.005287191 -0.002585365 2 6 -0.000143307 0.000587176 0.003020519 3 6 -0.002126206 0.000522459 -0.000720400 4 6 0.001518872 0.002439308 0.000714664 5 6 0.001466728 -0.002410003 -0.004245244 6 6 -0.005917857 0.002221366 0.007768358 7 6 0.004538108 -0.003623937 -0.000882846 8 8 -0.004164251 0.005617095 0.004573975 9 8 0.003174531 0.000602188 -0.001693825 10 6 0.000348570 -0.001303902 -0.002135976 11 1 0.000392828 -0.000089947 -0.000228101 12 1 -0.000167675 0.000433315 -0.000412991 13 1 0.000488153 -0.000633611 0.000166188 14 6 -0.001592240 0.000665972 -0.000534655 15 8 0.000275288 0.000537667 -0.000420089 16 8 -0.000105487 -0.000640139 0.000244933 17 6 -0.000108102 -0.000103734 0.000050599 18 1 0.000046818 -0.000026677 0.000066418 19 1 0.000057002 -0.000042967 0.000081618 20 1 0.000178235 -0.000003290 -0.000056386 21 1 0.000199944 -0.000385415 -0.000551650 22 6 -0.001398394 -0.001667166 -0.001601263 23 6 -0.000304175 -0.000257300 0.000338797 24 6 -0.000148870 -0.000120825 0.000308198 25 6 0.000071915 -0.000027709 -0.000265308 26 6 -0.000171989 -0.000414278 -0.000186685 27 6 -0.000013888 -0.000089263 0.000083658 28 1 0.000269657 -0.000318978 0.000061110 29 1 -0.000019237 -0.000084582 0.000144431 30 1 0.000035327 -0.000027172 0.000061405 31 1 -0.000022369 -0.000120489 -0.000087861 32 1 -0.000084451 -0.000004853 -0.000315819 33 1 0.000287273 0.000218188 0.000213386 34 1 0.000037349 -0.000094044 -0.000277291 35 1 -0.001630303 0.000217138 -0.000269675 36 6 -0.000157158 -0.000029631 -0.001783866 37 6 0.001027115 0.001621447 0.000326187 38 6 0.000012549 -0.000159795 0.000102853 39 6 -0.000460250 -0.000271268 -0.000058545 40 6 0.000082621 0.000258305 0.000121467 41 6 0.000096542 0.001101131 0.001050081 42 1 0.000091010 -0.000040269 -0.000215219 43 1 0.000028381 0.000070605 -0.000181198 44 1 -0.000077285 0.000021170 0.000118267 45 1 -0.000036049 0.000037955 -0.000047787 46 1 0.000135973 0.001105950 0.000140934 ------------------------------------------------------------------- Cartesian Forces: Max 0.007768358 RMS 0.001599538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009411688 RMS 0.001339803 Search for a saddle point. Step number 38 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01965 0.00174 0.00413 0.00766 0.00901 Eigenvalues --- 0.01161 0.01189 0.01214 0.01566 0.01738 Eigenvalues --- 0.01748 0.01885 0.01922 0.02025 0.02106 Eigenvalues --- 0.02111 0.02123 0.02125 0.02138 0.02150 Eigenvalues --- 0.02151 0.02152 0.02158 0.02160 0.02162 Eigenvalues --- 0.02172 0.02188 0.02285 0.02300 0.02384 Eigenvalues --- 0.02512 0.02834 0.04027 0.04486 0.04891 Eigenvalues --- 0.05338 0.05598 0.06599 0.06912 0.07479 Eigenvalues --- 0.07857 0.08539 0.09443 0.10163 0.10173 Eigenvalues --- 0.10637 0.10644 0.14080 0.15456 0.15915 Eigenvalues --- 0.15991 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16004 Eigenvalues --- 0.16010 0.16012 0.16024 0.16036 0.16041 Eigenvalues --- 0.16107 0.18142 0.18708 0.20519 0.22001 Eigenvalues --- 0.22008 0.22019 0.22023 0.22894 0.23506 Eigenvalues --- 0.23675 0.24765 0.24916 0.25008 0.25053 Eigenvalues --- 0.25066 0.25658 0.28650 0.29951 0.31430 Eigenvalues --- 0.31510 0.32819 0.33447 0.34424 0.34443 Eigenvalues --- 0.34444 0.34453 0.34457 0.34519 0.34756 Eigenvalues --- 0.34762 0.34778 0.34778 0.34890 0.34975 Eigenvalues --- 0.35149 0.35154 0.35175 0.35181 0.35182 Eigenvalues --- 0.35188 0.35242 0.35463 0.35977 0.36733 Eigenvalues --- 0.37787 0.39800 0.40065 0.41587 0.41758 Eigenvalues --- 0.42030 0.42092 0.44972 0.45343 0.45707 Eigenvalues --- 0.45936 0.46395 0.46413 0.46463 0.46735 Eigenvalues --- 0.47751 0.54655 0.55219 0.59955 0.64966 Eigenvalues --- 0.96828 0.97829 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D25 D6 1 -0.63205 -0.49857 -0.17305 0.17061 -0.16012 D14 A24 D28 D13 D44 1 0.15801 -0.14131 0.14114 0.13675 0.13403 RFO step: Lambda0=7.020627040D-04 Lambda=-1.76968572D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05441358 RMS(Int)= 0.00132058 Iteration 2 RMS(Cart)= 0.00190043 RMS(Int)= 0.00014964 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00014962 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69750 0.00147 0.00000 -0.01160 -0.01151 2.68599 R2 3.52011 -0.00227 0.00000 0.12989 0.12995 3.65006 R3 2.05595 0.00140 0.00000 0.00202 0.00202 2.05796 R4 2.85741 0.00363 0.00000 0.00224 0.00224 2.85966 R5 2.66212 -0.00189 0.00000 0.00527 0.00519 2.66731 R6 2.05655 -0.00000 0.00000 0.00062 0.00062 2.05717 R7 2.61132 -0.00018 0.00000 -0.00836 -0.00855 2.60277 R8 2.06236 -0.00008 0.00000 -0.00039 -0.00039 2.06197 R9 5.84146 -0.00049 0.00000 0.05234 0.05233 5.89379 R10 2.06157 -0.00001 0.00000 -0.00046 -0.00046 2.06111 R11 2.75910 -0.00317 0.00000 -0.01022 -0.01022 2.74887 R12 2.39258 -0.00227 0.00000 -0.01356 -0.01342 2.37916 R13 2.67347 -0.00138 0.00000 0.00006 0.00006 2.67353 R14 2.81650 -0.00280 0.00000 -0.01071 -0.01071 2.80579 R15 2.29223 0.00323 0.00000 0.00237 0.00237 2.29459 R16 2.53638 0.00588 0.00000 0.00917 0.00917 2.54555 R17 2.71503 0.00197 0.00000 0.00349 0.00349 2.71852 R18 2.05929 0.00044 0.00000 0.00096 0.00096 2.06025 R19 2.06732 -0.00054 0.00000 -0.00116 -0.00116 2.06616 R20 2.06695 -0.00071 0.00000 -0.00138 -0.00138 2.06558 R21 2.31871 0.00066 0.00000 -0.00079 -0.00079 2.31792 R22 2.57635 0.00088 0.00000 -0.00101 -0.00101 2.57534 R23 2.70845 0.00023 0.00000 0.00103 0.00103 2.70948 R24 2.06150 0.00006 0.00000 0.00002 0.00002 2.06152 R25 2.06559 -0.00002 0.00000 0.00006 0.00006 2.06565 R26 2.06933 0.00001 0.00000 -0.00032 -0.00032 2.06901 R27 2.66502 -0.00027 0.00000 -0.00093 -0.00093 2.66409 R28 2.66547 -0.00035 0.00000 -0.00067 -0.00067 2.66480 R29 2.62772 -0.00027 0.00000 -0.00030 -0.00030 2.62742 R30 2.05030 0.00006 0.00000 -0.00044 -0.00044 2.04986 R31 2.64082 0.00030 0.00000 0.00042 0.00042 2.64123 R32 2.05292 -0.00007 0.00000 -0.00037 -0.00037 2.05255 R33 2.64078 0.00016 0.00000 0.00025 0.00025 2.64103 R34 2.05371 -0.00002 0.00000 -0.00002 -0.00002 2.05369 R35 2.63013 -0.00055 0.00000 -0.00099 -0.00099 2.62914 R36 2.05333 -0.00005 0.00000 -0.00009 -0.00009 2.05324 R37 2.05126 0.00042 0.00000 0.00099 0.00099 2.05225 R38 2.64272 0.00175 0.00000 0.00349 0.00349 2.64621 R39 2.65658 0.00087 0.00000 0.00312 0.00312 2.65971 R40 2.63874 -0.00003 0.00000 -0.00032 -0.00032 2.63842 R41 2.04729 -0.00060 0.00000 -0.00041 -0.00041 2.04688 R42 2.63450 -0.00011 0.00000 -0.00003 -0.00003 2.63447 R43 2.05322 -0.00002 0.00000 -0.00001 -0.00001 2.05321 R44 2.63915 -0.00080 0.00000 -0.00107 -0.00107 2.63808 R45 2.05406 -0.00005 0.00000 -0.00011 -0.00011 2.05395 R46 2.63366 -0.00013 0.00000 -0.00047 -0.00047 2.63319 R47 2.05420 0.00006 0.00000 0.00017 0.00017 2.05437 R48 2.05614 -0.00012 0.00000 -0.00065 -0.00065 2.05548 A1 1.71921 -0.00025 0.00000 -0.01482 -0.01479 1.70442 A2 1.89639 0.00039 0.00000 0.00995 0.00962 1.90601 A3 2.26959 -0.00217 0.00000 0.00640 0.00647 2.27606 A4 1.74398 -0.00022 0.00000 -0.01201 -0.01196 1.73202 A5 1.86621 0.00271 0.00000 0.00096 0.00095 1.86716 A6 1.89024 0.00015 0.00000 0.00126 0.00116 1.89140 A7 2.26872 -0.00043 0.00000 0.00571 0.00598 2.27469 A8 1.96536 0.00036 0.00000 -0.00230 -0.00243 1.96292 A9 1.98228 0.00001 0.00000 -0.00417 -0.00429 1.97799 A10 2.29971 -0.00035 0.00000 0.00585 0.00580 2.30551 A11 1.96897 0.00068 0.00000 -0.00062 -0.00062 1.96835 A12 1.99567 -0.00044 0.00000 -0.00622 -0.00619 1.98948 A13 1.31546 0.00085 0.00000 -0.00025 -0.00032 1.31513 A14 1.99804 -0.00035 0.00000 -0.00057 -0.00061 1.99743 A15 2.28661 -0.00049 0.00000 -0.00138 -0.00148 2.28513 A16 1.75857 0.00001 0.00000 -0.01584 -0.01578 1.74279 A17 1.84706 -0.00163 0.00000 -0.00842 -0.00842 1.83864 A18 1.97694 0.00098 0.00000 0.00706 0.00691 1.98385 A19 1.78391 -0.00182 0.00000 0.00040 0.00079 1.78470 A20 1.44101 0.00186 0.00000 0.00471 0.00450 1.44551 A21 3.04771 -0.00008 0.00000 -0.00444 -0.00462 3.04309 A22 2.08982 0.00237 0.00000 -0.00686 -0.00723 2.08259 A23 1.85481 -0.00023 0.00000 -0.01205 -0.01295 1.84185 A24 2.31203 -0.00187 0.00000 0.03244 0.03194 2.34398 A25 2.19475 -0.00693 0.00000 -0.01214 -0.01228 2.18247 A26 1.94753 -0.00238 0.00000 -0.01065 -0.01079 1.93674 A27 2.13958 0.00941 0.00000 0.02429 0.02415 2.16374 A28 1.98891 0.00768 0.00000 0.02065 0.02065 2.00956 A29 1.83909 -0.00030 0.00000 -0.00094 -0.00094 1.83815 A30 1.92820 0.00019 0.00000 0.00130 0.00130 1.92950 A31 1.92869 0.00058 0.00000 0.00218 0.00218 1.93087 A32 1.93015 -0.00000 0.00000 -0.00011 -0.00011 1.93004 A33 1.93212 -0.00005 0.00000 -0.00031 -0.00031 1.93181 A34 1.90516 -0.00040 0.00000 -0.00202 -0.00202 1.90314 A35 2.17311 -0.00023 0.00000 -0.00165 -0.00165 2.17146 A36 1.95643 -0.00030 0.00000 -0.00130 -0.00130 1.95513 A37 2.15364 0.00053 0.00000 0.00294 0.00294 2.15658 A38 2.00155 0.00055 0.00000 0.00172 0.00172 2.00327 A39 1.83899 0.00004 0.00000 0.00005 0.00005 1.83904 A40 1.93770 0.00008 0.00000 -0.00036 -0.00036 1.93734 A41 1.93596 0.00021 0.00000 0.00090 0.00090 1.93686 A42 1.93048 -0.00009 0.00000 -0.00052 -0.00052 1.92996 A43 1.92222 -0.00007 0.00000 0.00055 0.00055 1.92277 A44 1.89835 -0.00016 0.00000 -0.00059 -0.00059 1.89777 A45 2.11998 0.00004 0.00000 0.00013 0.00012 2.12010 A46 2.09253 -0.00085 0.00000 -0.00308 -0.00309 2.08944 A47 2.06597 0.00082 0.00000 0.00224 0.00224 2.06820 A48 2.10705 -0.00046 0.00000 -0.00156 -0.00155 2.10550 A49 2.07814 0.00028 0.00000 0.00104 0.00104 2.07918 A50 2.09742 0.00019 0.00000 0.00053 0.00053 2.09795 A51 2.09777 -0.00009 0.00000 0.00008 0.00007 2.09784 A52 2.08934 -0.00005 0.00000 -0.00058 -0.00058 2.08876 A53 2.09607 0.00014 0.00000 0.00051 0.00051 2.09658 A54 2.09175 0.00012 0.00000 0.00038 0.00038 2.09213 A55 2.09540 -0.00002 0.00000 0.00005 0.00005 2.09545 A56 2.09601 -0.00010 0.00000 -0.00045 -0.00045 2.09556 A57 2.09642 -0.00002 0.00000 -0.00026 -0.00026 2.09616 A58 2.09667 0.00010 0.00000 0.00059 0.00059 2.09726 A59 2.09008 -0.00009 0.00000 -0.00035 -0.00035 2.08973 A60 2.10713 -0.00037 0.00000 -0.00096 -0.00096 2.10617 A61 2.08284 0.00016 0.00000 0.00054 0.00054 2.08338 A62 2.09264 0.00021 0.00000 0.00042 0.00041 2.09305 A63 2.20184 0.00410 0.00000 0.01355 0.01353 2.21537 A64 2.01383 -0.00262 0.00000 -0.00865 -0.00868 2.00515 A65 2.06375 -0.00141 0.00000 -0.00385 -0.00387 2.05988 A66 2.10433 0.00013 0.00000 0.00059 0.00059 2.10492 A67 2.10577 0.00070 0.00000 0.00286 0.00286 2.10864 A68 2.07305 -0.00083 0.00000 -0.00345 -0.00345 2.06959 A69 2.10711 0.00033 0.00000 0.00123 0.00122 2.10833 A70 2.07762 -0.00010 0.00000 -0.00064 -0.00064 2.07698 A71 2.09845 -0.00023 0.00000 -0.00058 -0.00058 2.09787 A72 2.08124 0.00011 0.00000 0.00009 0.00008 2.08133 A73 2.10112 0.00003 0.00000 0.00039 0.00039 2.10150 A74 2.10075 -0.00014 0.00000 -0.00044 -0.00044 2.10032 A75 2.09423 -0.00007 0.00000 -0.00085 -0.00085 2.09338 A76 2.10122 -0.00009 0.00000 -0.00019 -0.00020 2.10102 A77 2.08766 0.00017 0.00000 0.00100 0.00100 2.08866 A78 2.11516 0.00093 0.00000 0.00304 0.00304 2.11820 A79 2.08200 -0.00045 0.00000 -0.00155 -0.00157 2.08043 A80 2.08597 -0.00048 0.00000 -0.00140 -0.00142 2.08455 D1 1.12630 0.00003 0.00000 0.00918 0.00921 1.13551 D2 -1.59933 0.00018 0.00000 0.01275 0.01281 -1.58652 D3 2.93368 -0.00021 0.00000 -0.00715 -0.00725 2.92642 D4 0.20804 -0.00006 0.00000 -0.00358 -0.00365 0.20439 D5 -0.97982 -0.00223 0.00000 0.01927 0.01928 -0.96054 D6 2.57774 -0.00208 0.00000 0.02284 0.02288 2.60061 D7 -1.13590 -0.00033 0.00000 0.00236 0.00267 -1.13323 D8 1.78993 0.00043 0.00000 0.06103 0.06022 1.85015 D9 -3.06907 -0.00063 0.00000 -0.00166 -0.00124 -3.07031 D10 -0.14324 0.00013 0.00000 0.05701 0.05631 -0.08693 D11 1.24651 -0.00157 0.00000 0.00151 0.00199 1.24850 D12 -2.11085 -0.00081 0.00000 0.06017 0.05954 -2.05131 D13 1.59048 0.00029 0.00000 -0.02668 -0.02666 1.56382 D14 -1.64642 0.00106 0.00000 -0.01377 -0.01372 -1.66014 D15 -0.45559 -0.00064 0.00000 -0.01019 -0.01021 -0.46580 D16 2.59069 0.00013 0.00000 0.00273 0.00273 2.59342 D17 -2.32101 -0.00164 0.00000 0.00248 0.00244 -2.31857 D18 0.72527 -0.00087 0.00000 0.01540 0.01538 0.74065 D19 0.37189 -0.00144 0.00000 -0.01219 -0.01214 0.35976 D20 -2.54631 -0.00075 0.00000 -0.00542 -0.00535 -2.55166 D21 3.09433 -0.00153 0.00000 -0.01541 -0.01539 3.07894 D22 0.17612 -0.00084 0.00000 -0.00864 -0.00860 0.16752 D23 -1.03190 0.00074 0.00000 -0.01081 -0.01075 -1.04265 D24 -2.69597 0.00028 0.00000 0.00692 0.00694 -2.68902 D25 0.68600 -0.00065 0.00000 -0.02206 -0.02202 0.66399 D26 1.88364 0.00015 0.00000 -0.01708 -0.01702 1.86662 D27 0.21958 -0.00030 0.00000 0.00065 0.00067 0.22024 D28 -2.68164 -0.00123 0.00000 -0.02832 -0.02829 -2.70993 D29 0.60212 0.00078 0.00000 -0.00571 -0.00578 0.59634 D30 -2.58337 0.00070 0.00000 -0.00549 -0.00554 -2.58891 D31 2.56954 0.00050 0.00000 -0.00310 -0.00318 2.56636 D32 -0.61595 0.00041 0.00000 -0.00288 -0.00293 -0.61888 D33 -1.65145 0.00099 0.00000 -0.00512 -0.00511 -1.65656 D34 1.44625 0.00090 0.00000 -0.00490 -0.00486 1.44138 D35 0.42616 0.00022 0.00000 0.02059 0.02065 0.44681 D36 -2.82133 0.00031 0.00000 0.01280 0.01286 -2.80847 D37 1.89543 -0.00011 0.00000 0.01287 0.01284 1.90826 D38 -1.35206 -0.00002 0.00000 0.00507 0.00505 -1.34701 D39 -2.47733 -0.00056 0.00000 -0.00730 -0.00733 -2.48467 D40 0.55836 -0.00047 0.00000 -0.01509 -0.01512 0.54324 D41 0.36368 -0.00019 0.00000 -0.00334 -0.00338 0.36030 D42 -2.49556 -0.00167 0.00000 -0.07136 -0.07201 -2.56757 D43 -2.29522 0.00050 0.00000 -0.03041 -0.03022 -2.32544 D44 1.12873 -0.00098 0.00000 -0.09843 -0.09885 1.02988 D45 -1.65083 0.00026 0.00000 0.00021 0.00032 -1.65052 D46 1.49156 0.00046 0.00000 0.00445 0.00455 1.49612 D47 1.01556 -0.00049 0.00000 0.02714 0.02704 1.04260 D48 -2.12523 -0.00029 0.00000 0.03139 0.03127 -2.09396 D49 -0.63676 0.00136 0.00000 0.05476 0.05430 -0.58246 D50 2.55919 -0.00097 0.00000 0.02305 0.02283 2.58202 D51 2.25006 0.00306 0.00000 0.11572 0.11594 2.36600 D52 -0.83717 0.00073 0.00000 0.08401 0.08447 -0.75271 D53 3.08159 0.00095 0.00000 0.02066 0.02091 3.10250 D54 -0.00765 -0.00072 0.00000 -0.00861 -0.00886 -0.01650 D55 3.09175 0.00020 0.00000 0.01044 0.01044 3.10219 D56 -1.10627 0.00013 0.00000 0.01045 0.01045 -1.09583 D57 1.00398 0.00013 0.00000 0.01021 0.01021 1.01419 D58 3.12502 -0.00027 0.00000 -0.00901 -0.00902 3.11600 D59 -0.01578 -0.00007 0.00000 -0.00482 -0.00482 -0.02060 D60 -3.03067 -0.00008 0.00000 -0.00833 -0.00833 -3.03900 D61 -0.94012 -0.00012 0.00000 -0.00911 -0.00911 -0.94923 D62 1.17277 -0.00013 0.00000 -0.00949 -0.00949 1.16328 D63 3.04393 0.00002 0.00000 -0.00771 -0.00772 3.03621 D64 -0.06139 -0.00015 0.00000 -0.00819 -0.00820 -0.06959 D65 0.00667 0.00003 0.00000 0.00028 0.00029 0.00696 D66 -3.09865 -0.00014 0.00000 -0.00020 -0.00019 -3.09884 D67 -3.06222 -0.00009 0.00000 0.00478 0.00477 -3.05744 D68 0.11595 -0.00009 0.00000 0.00500 0.00500 0.12094 D69 -0.02327 -0.00005 0.00000 -0.00289 -0.00290 -0.02616 D70 -3.12829 -0.00004 0.00000 -0.00267 -0.00267 -3.13096 D71 0.00858 0.00002 0.00000 0.00228 0.00228 0.01086 D72 -3.12842 -0.00009 0.00000 -0.00100 -0.00100 -3.12942 D73 3.11351 0.00019 0.00000 0.00277 0.00277 3.11628 D74 -0.02350 0.00008 0.00000 -0.00051 -0.00051 -0.02401 D75 -0.00758 -0.00005 0.00000 -0.00225 -0.00225 -0.00983 D76 3.14154 0.00000 0.00000 0.00003 0.00003 3.14157 D77 3.12941 0.00006 0.00000 0.00104 0.00103 3.13045 D78 -0.00466 0.00011 0.00000 0.00332 0.00332 -0.00134 D79 -0.00895 0.00003 0.00000 -0.00036 -0.00036 -0.00930 D80 3.13669 0.00009 0.00000 0.00390 0.00390 3.14059 D81 3.12513 -0.00003 0.00000 -0.00264 -0.00264 3.12249 D82 -0.01242 0.00004 0.00000 0.00162 0.00162 -0.01080 D83 0.02460 0.00001 0.00000 0.00293 0.00293 0.02753 D84 3.12942 0.00000 0.00000 0.00271 0.00270 3.13212 D85 -3.12102 -0.00005 0.00000 -0.00132 -0.00131 -3.12234 D86 -0.01620 -0.00006 0.00000 -0.00154 -0.00154 -0.01774 D87 3.07198 0.00030 0.00000 0.00290 0.00297 3.07495 D88 -0.06110 0.00012 0.00000 0.00288 0.00293 -0.05817 D89 0.02814 -0.00044 0.00000 -0.01015 -0.01014 0.01800 D90 -3.10494 -0.00062 0.00000 -0.01017 -0.01017 -3.11512 D91 -3.09235 -0.00055 0.00000 -0.00426 -0.00416 -3.09651 D92 0.06083 -0.00073 0.00000 -0.01334 -0.01326 0.04757 D93 -0.03809 0.00048 0.00000 0.00862 0.00860 -0.02949 D94 3.11509 0.00031 0.00000 -0.00046 -0.00050 3.11459 D95 -0.00613 0.00011 0.00000 0.00507 0.00509 -0.00104 D96 3.13755 0.00005 0.00000 0.00290 0.00291 3.14046 D97 3.12711 0.00029 0.00000 0.00512 0.00516 3.13227 D98 -0.01239 0.00024 0.00000 0.00296 0.00298 -0.00942 D99 -0.00694 0.00015 0.00000 0.00172 0.00171 -0.00523 D100 -3.13526 -0.00003 0.00000 -0.00181 -0.00182 -3.13709 D101 3.13254 0.00021 0.00000 0.00390 0.00391 3.13645 D102 0.00422 0.00002 0.00000 0.00037 0.00038 0.00460 D103 -0.00275 -0.00010 0.00000 -0.00322 -0.00323 -0.00598 D104 -3.13123 -0.00009 0.00000 0.00060 0.00060 -3.13063 D105 3.12557 0.00009 0.00000 0.00031 0.00031 3.12588 D106 -0.00291 0.00009 0.00000 0.00414 0.00414 0.00123 D107 0.02573 -0.00020 0.00000 -0.00196 -0.00195 0.02378 D108 -3.12747 -0.00002 0.00000 0.00714 0.00717 -3.12030 D109 -3.12887 -0.00021 0.00000 -0.00576 -0.00577 -3.13464 D110 0.00111 -0.00003 0.00000 0.00334 0.00335 0.00446 Item Value Threshold Converged? Maximum Force 0.009412 0.000450 NO RMS Force 0.001340 0.000300 NO Maximum Displacement 0.244910 0.001800 NO RMS Displacement 0.054325 0.001200 NO Predicted change in Energy=-5.664495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312012 -0.179927 -0.338241 2 6 0 0.171840 -0.602774 1.011512 3 6 0 1.119686 -0.652974 2.056183 4 6 0 2.320845 -0.005979 2.244970 5 6 0 2.693242 -1.602102 -0.408516 6 6 0 1.540481 -1.555374 -0.912535 7 6 0 0.737893 -2.479599 -1.752879 8 8 0 -0.435433 -2.739178 -1.578746 9 8 0 1.492205 -3.022273 -2.728099 10 6 0 0.814020 -3.973668 -3.567399 11 1 0 1.549457 -4.275073 -4.313663 12 1 0 0.485036 -4.836287 -2.981648 13 1 0 -0.055260 -3.514695 -4.045381 14 6 0 4.037287 -1.668965 0.028126 15 8 0 4.916678 -0.884603 -0.312417 16 8 0 4.248472 -2.717067 0.873194 17 6 0 5.601100 -2.860233 1.326707 18 1 0 5.618294 -3.790801 1.895766 19 1 0 6.293743 -2.913134 0.482723 20 1 0 5.890641 -2.020746 1.967150 21 1 0 3.025314 -0.539560 2.884209 22 6 0 2.728758 1.355614 1.935690 23 6 0 1.790275 2.404392 1.853318 24 6 0 2.209833 3.718648 1.680613 25 6 0 3.571852 4.013482 1.573431 26 6 0 4.514926 2.985055 1.651956 27 6 0 4.100244 1.671492 1.847538 28 1 0 4.834997 0.873451 1.899293 29 1 0 5.574884 3.208730 1.568314 30 1 0 3.897318 5.041543 1.438456 31 1 0 1.473898 4.515922 1.630553 32 1 0 0.734794 2.178060 1.960053 33 1 0 0.955468 -1.490758 2.735709 34 1 0 -0.655201 -1.297741 1.145995 35 1 0 -0.568109 -0.484925 -0.902459 36 6 0 0.814822 1.128176 -0.909224 37 6 0 2.137265 1.449054 -1.239458 38 6 0 2.444007 2.674222 -1.834625 39 6 0 1.442368 3.602804 -2.113860 40 6 0 0.118297 3.293892 -1.797230 41 6 0 -0.189307 2.065655 -1.215473 42 1 0 -1.226025 1.825413 -0.990474 43 1 0 -0.678537 4.000236 -2.016265 44 1 0 1.687797 4.552945 -2.581147 45 1 0 3.479042 2.896700 -2.078985 46 1 0 2.942452 0.750716 -1.046498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421366 0.000000 3 C 2.570871 1.411478 0.000000 4 C 3.276987 2.548687 1.377326 0.000000 5 C 2.774487 3.061471 3.074356 3.118858 0.000000 6 C 1.931530 2.546092 3.131243 3.602698 1.258998 7 C 2.733325 3.388915 4.241613 4.960577 2.529961 8 O 2.940628 3.412102 4.470274 5.448693 3.528595 9 O 3.896564 4.645646 5.351794 5.875039 2.973186 10 C 5.007190 5.722041 6.537975 7.196993 4.374281 11 H 5.839990 6.613706 7.340249 7.863579 4.868593 12 H 5.357166 5.828041 6.578954 7.349803 4.685844 13 H 4.999846 5.839780 6.840982 7.584555 4.943588 14 C 4.028540 4.128619 3.695625 3.259769 1.414774 15 O 4.658346 4.934137 4.481190 3.748407 2.338313 16 O 4.837394 4.594377 3.930553 3.598266 2.303187 17 C 6.158778 5.888322 5.048485 4.444103 3.612413 18 H 6.796015 6.372542 5.487182 5.031898 4.319265 19 H 6.627632 6.564684 5.861311 5.228860 3.934046 20 H 6.310669 5.968968 4.963944 4.108517 4.005299 21 H 4.227946 3.413694 2.080843 1.090694 3.475817 22 C 3.656406 3.350704 2.576443 1.454641 3.774208 23 C 3.696876 3.517245 3.136611 2.498956 4.688628 24 C 4.782926 4.824500 4.521123 3.768775 5.736595 25 C 5.644973 5.760699 5.293579 4.262868 6.019539 26 C 5.625165 5.669663 4.992626 3.756586 5.348466 27 C 4.749325 4.615581 3.785552 2.477524 4.217328 28 H 5.154954 4.971160 4.019717 2.685861 4.005179 29 H 6.543376 6.635546 5.916043 4.623958 5.946076 30 H 6.578360 6.776414 6.365874 5.349132 6.999938 31 H 5.222750 5.317858 5.198472 4.641380 6.563141 32 H 3.319789 2.991602 2.858695 2.714178 4.871885 33 H 3.403157 2.091755 1.091148 2.075969 3.594218 34 H 2.094747 1.088606 2.096281 3.425383 3.704215 35 H 1.089027 2.055408 3.410346 4.299041 3.482595 36 C 1.513265 2.664365 3.472618 3.674691 3.351654 37 C 2.607167 3.624881 4.039213 3.780484 3.210783 38 C 3.864031 4.899178 5.287953 4.882800 4.514737 39 C 4.328923 5.391574 5.966995 5.726642 5.618178 40 C 3.772744 4.803739 5.606187 5.663899 5.703475 41 C 2.462417 3.494339 4.450634 4.750494 4.734206 42 H 2.610049 3.443554 4.574591 5.138324 5.239006 43 H 4.612019 5.574790 6.439784 6.572988 6.733494 44 H 5.415117 6.464268 6.994939 6.669028 6.604229 45 H 4.746146 5.721458 5.938549 5.335124 4.862836 46 H 2.878705 3.707241 3.862571 3.434057 2.450486 6 7 8 9 10 6 C 0.000000 7 C 1.484761 0.000000 8 O 2.397804 1.214247 0.000000 9 O 2.334607 1.347047 2.262066 0.000000 10 C 3.663903 2.351706 2.653269 1.438580 0.000000 11 H 4.354827 3.231096 3.711945 2.021584 1.090240 12 H 4.019898 2.669792 2.685752 2.090293 1.093365 13 H 4.024928 2.637438 2.613474 2.091019 1.093056 14 C 2.670541 3.836028 4.871613 3.988190 5.350599 15 O 3.494107 4.699063 5.804147 4.704483 6.080216 16 O 3.445516 4.390538 5.286915 4.545269 5.752684 17 C 4.817207 5.768840 6.700450 5.775008 6.936003 18 H 5.432518 6.232991 7.058736 6.244627 7.277407 19 H 5.136512 6.004443 7.040008 5.777201 6.896055 20 H 5.237657 6.371811 7.287574 6.511118 7.759975 21 H 4.201414 5.522556 6.060780 6.325526 7.635847 22 C 4.242433 5.681368 6.255452 6.515050 7.896293 23 C 4.836537 6.161617 6.571846 7.108229 8.427152 24 C 5.915045 7.236970 7.702231 8.086516 9.416031 25 C 6.427959 7.826606 8.461263 8.504700 9.890820 26 C 6.003286 7.464672 8.228629 8.025566 9.453158 27 C 4.958131 6.442047 7.194846 7.054768 8.484612 28 H 4.965824 6.431762 7.274976 6.911127 8.339516 29 H 6.717716 8.172141 9.022500 8.599582 10.031361 30 H 7.389260 8.759804 9.402971 9.389881 10.762868 31 H 6.582732 7.805551 8.159756 8.707615 9.976336 32 H 4.779061 5.956480 6.170232 7.042435 8.270596 33 H 3.695416 4.601365 4.701880 5.699721 6.775988 34 H 3.020752 3.426509 3.090348 4.753311 5.615628 35 H 2.364765 2.531319 2.357249 3.743793 4.602555 36 C 2.779934 3.705902 4.119202 4.581853 5.752799 37 C 3.080523 4.201923 4.926985 4.756566 6.047826 38 C 4.422227 5.429491 6.136900 5.844165 7.060722 39 C 5.297132 6.133695 6.635753 6.653676 7.740188 40 C 5.130368 5.806812 6.062367 6.530550 7.512320 41 C 4.024400 4.669887 4.824829 5.567992 6.558327 42 H 4.369137 4.792845 4.669753 5.823073 6.665709 43 H 6.083344 6.638065 6.757975 7.384745 8.259352 44 H 6.333840 7.144580 7.660807 7.579167 8.627821 45 H 4.993956 6.043578 6.880151 6.277190 7.517957 46 H 2.702133 3.974166 4.885976 4.377949 5.762375 11 12 13 14 15 11 H 0.000000 12 H 1.795053 0.000000 13 H 1.795903 1.780464 0.000000 14 C 5.642006 5.631089 6.062106 0.000000 15 O 6.232450 6.509996 6.750746 1.226589 0.000000 16 O 6.051079 5.789158 6.584125 1.362813 2.282564 17 C 7.087408 6.974297 7.828285 2.356044 2.656741 18 H 7.439554 7.157691 8.219652 3.238804 3.716762 19 H 6.882474 7.031462 7.821473 2.616526 2.577497 20 H 7.960935 7.851016 8.586976 2.705270 2.726875 21 H 8.242668 7.702153 8.146200 3.233705 3.730245 22 C 8.494104 8.219132 8.200236 3.807771 3.854808 23 C 9.094224 8.803862 8.557818 4.997261 5.028149 24 C 10.013342 9.894368 9.499416 5.924244 5.699920 25 C 10.365718 10.420920 10.069778 5.907181 5.418137 26 C 9.853531 9.944028 9.777167 4.952258 4.358259 27 C 8.934683 8.873667 8.882075 3.804323 3.444647 28 H 8.712227 8.680257 8.860564 3.255992 2.826497 29 H 10.334845 10.551351 10.412326 5.341187 4.552555 30 H 11.198155 11.346917 10.904337 6.858537 6.262895 31 H 10.612305 10.474448 9.952153 6.884152 6.692797 32 H 9.036931 8.583930 8.312453 5.425717 5.659698 33 H 7.602557 6.640937 7.148501 4.106138 5.034846 34 H 6.597946 5.555077 5.676724 4.838066 5.774382 35 H 5.521379 4.936243 4.395506 4.845370 5.530893 36 C 6.428452 6.322857 5.669989 4.368856 4.607893 37 C 6.523948 6.728343 6.108943 3.865086 3.745730 38 C 7.432264 7.846080 7.031108 4.987148 4.593087 39 C 8.179948 8.537434 7.525454 6.254059 5.954229 40 C 8.103697 8.224181 7.172250 6.581821 6.533679 41 C 7.268214 7.156181 6.258328 5.775640 5.965787 42 H 7.480831 7.160360 6.262580 6.399272 6.748092 43 H 8.872584 8.964932 7.808968 7.652344 7.620445 44 H 8.997481 9.474424 8.382664 7.144268 6.718611 45 H 7.755735 8.341341 7.580501 5.059333 4.414274 46 H 6.154134 6.402992 6.014425 2.865019 2.666592 16 17 18 19 20 16 O 0.000000 17 C 1.433796 0.000000 18 H 2.018655 1.090907 0.000000 19 H 2.091421 1.093097 1.795333 0.000000 20 H 2.092444 1.094871 1.792307 1.778306 0.000000 21 H 3.206530 3.800790 4.274474 4.699320 3.353357 22 C 4.474948 5.137565 5.902253 5.748255 4.625830 23 C 5.764783 6.520428 7.282578 7.101819 6.033887 24 C 6.799000 7.409967 8.249588 7.879961 6.824301 25 C 6.800620 7.171240 8.074568 7.521724 6.476395 26 C 5.761221 5.954239 6.869431 6.270560 5.200960 27 C 4.497863 4.802121 5.669519 5.262409 4.105174 28 H 3.780041 3.854240 4.729568 4.298004 3.081455 29 H 6.112089 6.073827 7.007320 6.258792 5.254159 30 H 7.787096 8.084147 9.010060 8.362605 7.357226 31 H 7.783828 8.457764 9.286980 8.929685 7.896134 32 H 6.122865 7.033240 7.712329 7.681450 6.649270 33 H 3.977019 5.044070 5.266655 5.966262 5.022699 34 H 5.112233 6.450995 6.792219 7.165001 6.636647 35 H 5.597755 6.976418 7.551851 7.409449 7.232486 36 C 5.454619 6.619309 7.425472 6.948976 6.629719 37 C 5.126116 6.095351 7.028746 6.266649 6.034043 38 C 6.297172 7.112766 8.111006 7.170014 6.955250 39 C 7.532429 8.420415 9.390465 8.528512 8.250217 40 C 7.766670 8.814385 9.699540 9.047734 8.702638 41 C 6.850610 8.015976 8.815107 8.348781 7.987085 42 H 7.353741 8.598502 9.312193 9.009497 8.613212 43 H 8.817401 9.883084 10.754270 10.131748 9.760836 44 H 8.446455 9.248809 10.252299 9.292166 9.031296 45 H 6.389192 7.017418 8.068315 6.945434 6.809427 46 H 4.173300 5.073407 6.036756 5.195523 5.045284 21 22 23 24 25 21 H 0.000000 22 C 2.139935 0.000000 23 C 3.354834 1.409776 0.000000 24 C 4.499554 2.432751 1.390369 0.000000 25 C 4.769385 2.811814 2.416924 1.397680 0.000000 26 C 4.019988 2.434333 2.793105 2.419180 1.397575 27 C 2.668130 1.410151 2.423455 2.791480 2.416453 28 H 2.498321 2.161029 3.408258 3.877428 3.400223 29 H 4.720335 3.416056 3.879620 3.405319 2.158655 30 H 5.830893 3.898570 3.400928 2.157846 1.086765 31 H 5.434744 3.413990 2.146690 1.086164 2.158036 32 H 3.672331 2.157059 1.084739 2.151102 3.401051 33 H 2.282782 3.447669 4.080160 5.461187 6.204273 34 H 4.140341 4.372081 4.492934 5.801586 6.801454 35 H 5.220587 4.723558 4.637288 5.662089 6.595830 36 C 4.696568 3.436337 3.195603 3.919675 4.699977 37 C 4.663459 3.231123 3.255509 3.699072 4.067760 38 C 5.738790 4.004383 3.755143 3.674583 3.831514 39 C 6.681736 4.806611 4.158814 3.873041 4.277789 40 C 6.712822 4.950366 4.112570 4.080482 4.879161 41 C 5.824803 4.353055 3.667556 4.107988 5.071324 42 H 6.219337 4.942009 4.185742 4.745963 5.863521 43 H 7.638253 5.849926 4.859571 4.699881 5.563443 44 H 7.588984 5.631015 4.928617 4.373919 4.593604 45 H 6.053681 4.365259 4.307820 4.052291 3.820465 46 H 4.137891 3.050412 3.531443 4.096643 4.231526 26 27 28 29 30 26 C 0.000000 27 C 1.391280 0.000000 28 H 2.149999 1.086006 0.000000 29 H 1.086526 2.148401 2.471944 0.000000 30 H 2.157815 3.400848 4.297046 2.488031 0.000000 31 H 3.404682 3.877571 4.963547 4.304731 2.487196 32 H 3.877572 3.405221 4.303181 4.964093 4.298041 33 H 5.820409 4.547339 4.619504 6.692309 7.280680 34 H 6.732649 5.650024 5.951790 7.700688 7.810089 35 H 6.663561 5.831479 6.236069 7.581831 7.480760 36 C 4.868101 4.323069 4.910648 5.755440 5.507071 37 C 4.046337 3.665011 4.178616 4.774648 4.814041 38 C 4.067133 4.160158 4.785578 4.654899 4.292946 39 C 4.899346 5.146547 5.921545 5.548999 4.551451 40 C 5.596661 5.636703 6.462978 6.411590 5.273040 41 C 5.585450 5.285608 6.030485 6.502460 5.709619 42 H 6.425397 6.037147 6.781812 7.396846 6.518576 43 H 6.438827 6.571817 7.450332 7.251273 5.827338 44 H 5.326358 5.808263 6.596809 5.842464 4.612799 45 H 3.873084 4.159881 4.664638 4.218140 4.140978 46 H 3.840130 3.250193 3.503495 4.450704 5.049551 31 32 33 34 35 31 H 0.000000 32 H 2.473952 0.000000 33 H 6.129464 3.756403 0.000000 34 H 6.210196 3.830923 2.271277 0.000000 35 H 5.966105 4.121046 4.070535 2.205543 0.000000 36 C 4.285052 3.056372 4.490448 3.502851 2.124768 37 C 4.252375 3.568647 5.083413 4.586190 3.342588 38 C 4.042330 4.191320 6.360091 5.853690 4.463405 39 C 3.854272 4.373479 7.049805 6.248343 4.713707 40 C 3.883389 3.967660 6.643889 5.508537 3.943505 41 C 4.107301 3.309163 5.437869 4.135943 2.597485 42 H 4.625819 3.560165 5.444294 3.826805 2.403802 43 H 4.265934 4.596622 7.443268 6.170008 4.622708 44 H 4.217291 5.212560 8.082796 7.322005 5.769509 45 H 4.516985 4.935703 6.985663 6.714596 5.403613 46 H 4.847683 3.993797 4.824666 4.684690 3.724459 36 37 38 39 40 36 C 0.000000 37 C 1.400312 0.000000 38 C 2.429171 1.396191 0.000000 39 C 2.822896 2.426128 1.394101 0.000000 40 C 2.442137 2.791196 2.407140 1.396010 0.000000 41 C 1.407456 2.407013 2.772733 2.415013 1.393423 42 H 2.158193 3.393429 3.860338 3.397268 2.148136 43 H 3.421168 3.878235 3.397292 2.160026 1.087125 44 H 3.909790 3.411200 2.158414 1.086904 2.159414 45 H 3.405009 2.144959 1.086511 2.155885 3.395844 46 H 2.165209 1.083160 2.137631 3.394690 3.873913 41 42 43 44 45 41 C 0.000000 42 H 1.087716 0.000000 43 H 2.150167 2.466140 0.000000 44 H 3.402234 4.296514 2.494818 0.000000 45 H 3.859155 4.946733 4.301998 2.490757 0.000000 46 H 3.400814 4.305150 4.960987 4.287919 2.441148 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.596022 1.411596 1.087801 2 6 0 -0.519754 0.611905 2.260388 3 6 0 -0.054309 -0.708916 2.436636 4 6 0 0.781824 -1.501666 1.682014 5 6 0 -1.592037 -0.821606 -0.223131 6 6 0 -1.895256 0.346895 0.134276 7 6 0 -3.164650 1.114080 0.201968 8 8 0 -3.508949 1.811578 1.134358 9 8 0 -3.908338 0.913931 -0.903204 10 6 0 -5.184622 1.577686 -0.909475 11 1 0 -5.626129 1.343819 -1.878495 12 1 0 -5.815916 1.203382 -0.099036 13 1 0 -5.057905 2.657142 -0.793335 14 6 0 -1.304303 -2.102867 -0.749594 15 8 0 -0.578167 -2.307938 -1.716648 16 8 0 -1.935986 -3.092993 -0.058302 17 6 0 -1.711293 -4.415996 -0.563224 18 1 0 -2.361757 -5.064460 0.025394 19 1 0 -1.965019 -4.478575 -1.624623 20 1 0 -0.665344 -4.712537 -0.433624 21 1 0 0.620846 -2.573305 1.805663 22 6 0 1.983965 -1.174602 0.931101 23 6 0 2.786999 -0.067505 1.273069 24 6 0 3.996353 0.157659 0.625080 25 6 0 4.424236 -0.707845 -0.385528 26 6 0 3.639234 -1.809358 -0.737175 27 6 0 2.439455 -2.050884 -0.075468 28 1 0 1.827422 -2.902671 -0.357045 29 1 0 3.966818 -2.484734 -1.522728 30 1 0 5.369893 -0.529728 -0.890567 31 1 0 4.608120 1.009119 0.908822 32 1 0 2.465922 0.590558 2.073395 33 1 0 -0.605384 -1.251880 3.206123 34 1 0 -1.230211 0.924138 3.023817 35 1 0 -1.206201 2.290126 1.292366 36 6 0 0.476118 1.797004 0.091836 37 6 0 0.842021 1.096101 -1.063899 38 6 0 1.800970 1.614817 -1.936081 39 6 0 2.413270 2.840126 -1.676803 40 6 0 2.053267 3.553979 -0.532401 41 6 0 1.086536 3.042452 0.330964 42 1 0 0.797910 3.614878 1.209684 43 1 0 2.511647 4.516071 -0.317669 44 1 0 3.155971 3.239953 -2.362292 45 1 0 2.066007 1.048602 -2.824710 46 1 0 0.382825 0.145153 -1.304879 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2661504 0.1832091 0.1367108 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.2385379503 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.35D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999977 -0.000343 -0.002759 0.006211 Ang= -0.78 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12249292 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.000579068 -0.001277914 -0.000004418 2 6 0.000148922 0.000374257 -0.000885232 3 6 -0.001945348 -0.001136646 0.000383194 4 6 0.001411885 0.000280746 0.000561480 5 6 0.001310577 -0.002274486 -0.003031064 6 6 -0.002259279 0.002292496 0.003841685 7 6 0.000603926 0.000219211 -0.001250312 8 8 -0.000286304 0.000419851 -0.000325494 9 8 0.000114249 0.000004114 0.000721247 10 6 -0.000182115 0.000003285 0.000168041 11 1 0.000054287 0.000082803 0.000124408 12 1 -0.000021155 0.000031068 0.000062086 13 1 0.000006040 0.000105143 0.000013684 14 6 -0.000111855 0.001296464 -0.000021640 15 8 -0.000018667 0.000016175 0.000346713 16 8 0.000206305 -0.000280422 0.000202899 17 6 -0.000089213 -0.000078991 -0.000113239 18 1 0.000004330 0.000023735 0.000040227 19 1 0.000025028 -0.000040763 0.000001718 20 1 0.000019482 0.000045104 -0.000036594 21 1 0.000166011 0.000161858 0.000145159 22 6 0.000089552 0.000567144 -0.000851397 23 6 0.000151886 0.000129233 0.000413416 24 6 0.000083876 0.000071578 0.000022632 25 6 -0.000090981 0.000032783 -0.000059481 26 6 0.000010550 -0.000038316 -0.000066782 27 6 0.000091400 0.000195061 -0.000211076 28 1 -0.000001309 -0.000062603 0.000099811 29 1 0.000008736 0.000033591 0.000011770 30 1 0.000003360 -0.000004504 0.000024319 31 1 -0.000034116 0.000052180 -0.000055035 32 1 -0.000163463 -0.000048782 -0.000157391 33 1 -0.000146077 -0.000195679 -0.000160342 34 1 -0.000057932 0.000031099 -0.000165286 35 1 -0.000204955 -0.000350874 0.000288056 36 6 0.000340044 -0.000588516 -0.001107312 37 6 0.000180795 0.000058971 0.000431559 38 6 -0.000025425 -0.000017733 0.000031326 39 6 -0.000031352 -0.000017161 0.000060348 40 6 0.000071620 0.000051281 0.000037376 41 6 0.000147393 -0.000125174 0.000215992 42 1 -0.000071567 -0.000014989 0.000031910 43 1 0.000020228 -0.000001390 0.000029690 44 1 0.000011399 0.000015063 0.000025070 45 1 -0.000028334 0.000015861 -0.000048444 46 1 -0.000091502 -0.000055214 0.000214724 ------------------------------------------------------------------- Cartesian Forces: Max 0.003841685 RMS 0.000663189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002186321 RMS 0.000349778 Search for a saddle point. Step number 39 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01536 0.00118 0.00420 0.00752 0.00902 Eigenvalues --- 0.01142 0.01190 0.01216 0.01528 0.01715 Eigenvalues --- 0.01747 0.01850 0.01891 0.02014 0.02106 Eigenvalues --- 0.02111 0.02122 0.02125 0.02138 0.02150 Eigenvalues --- 0.02151 0.02152 0.02158 0.02160 0.02162 Eigenvalues --- 0.02171 0.02187 0.02284 0.02300 0.02381 Eigenvalues --- 0.02508 0.02799 0.04056 0.04347 0.04883 Eigenvalues --- 0.05330 0.05628 0.06609 0.06901 0.07449 Eigenvalues --- 0.07851 0.08529 0.09392 0.10163 0.10173 Eigenvalues --- 0.10637 0.10644 0.14073 0.15465 0.15918 Eigenvalues --- 0.15991 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16002 0.16005 Eigenvalues --- 0.16009 0.16014 0.16024 0.16038 0.16045 Eigenvalues --- 0.16108 0.18261 0.18899 0.20658 0.22000 Eigenvalues --- 0.22009 0.22021 0.22025 0.23015 0.23508 Eigenvalues --- 0.23714 0.24855 0.24912 0.25010 0.25064 Eigenvalues --- 0.25071 0.25796 0.28706 0.30014 0.31415 Eigenvalues --- 0.31520 0.32826 0.33576 0.34424 0.34443 Eigenvalues --- 0.34447 0.34453 0.34457 0.34531 0.34756 Eigenvalues --- 0.34762 0.34778 0.34778 0.34890 0.34976 Eigenvalues --- 0.35149 0.35154 0.35175 0.35181 0.35182 Eigenvalues --- 0.35188 0.35243 0.35463 0.35955 0.36739 Eigenvalues --- 0.37823 0.39800 0.40071 0.41589 0.41765 Eigenvalues --- 0.42033 0.42102 0.44975 0.45344 0.45708 Eigenvalues --- 0.45936 0.46395 0.46413 0.46464 0.46735 Eigenvalues --- 0.47744 0.54692 0.55218 0.59990 0.64988 Eigenvalues --- 0.96827 0.97829 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D6 D25 1 0.57823 0.52545 0.18715 0.17743 -0.17587 D14 D28 D13 A24 D44 1 -0.16362 -0.15557 -0.15091 0.14095 -0.12353 RFO step: Lambda0=3.367914090D-05 Lambda=-6.63469544D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06556001 RMS(Int)= 0.00539497 Iteration 2 RMS(Cart)= 0.00815028 RMS(Int)= 0.00016323 Iteration 3 RMS(Cart)= 0.00011616 RMS(Int)= 0.00015600 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68599 -0.00109 0.00000 -0.01729 -0.01721 2.66879 R2 3.65006 -0.00219 0.00000 0.02072 0.02085 3.67091 R3 2.05796 0.00011 0.00000 -0.00040 -0.00040 2.05757 R4 2.85966 -0.00039 0.00000 -0.00164 -0.00164 2.85802 R5 2.66731 -0.00015 0.00000 0.00052 0.00047 2.66778 R6 2.05717 0.00000 0.00000 0.00060 0.00060 2.05776 R7 2.60277 0.00218 0.00000 0.01782 0.01769 2.62046 R8 2.06197 0.00007 0.00000 0.00008 0.00008 2.06205 R9 5.89379 0.00020 0.00000 -0.08546 -0.08555 5.80824 R10 2.06111 0.00011 0.00000 0.00090 0.00090 2.06201 R11 2.74887 0.00109 0.00000 0.01082 0.01082 2.75969 R12 2.37916 0.00013 0.00000 -0.00140 -0.00129 2.37787 R13 2.67353 0.00012 0.00000 0.00541 0.00541 2.67894 R14 2.80579 -0.00042 0.00000 -0.00497 -0.00497 2.80083 R15 2.29459 0.00014 0.00000 0.00008 0.00008 2.29468 R16 2.54555 -0.00090 0.00000 -0.00114 -0.00114 2.54441 R17 2.71852 -0.00029 0.00000 -0.00239 -0.00239 2.71614 R18 2.06025 -0.00007 0.00000 -0.00046 -0.00046 2.05979 R19 2.06616 0.00002 0.00000 0.00021 0.00021 2.06637 R20 2.06558 0.00003 0.00000 0.00050 0.00050 2.06608 R21 2.31792 -0.00010 0.00000 -0.00171 -0.00171 2.31621 R22 2.57534 0.00034 0.00000 -0.00098 -0.00098 2.57436 R23 2.70948 -0.00007 0.00000 0.00051 0.00051 2.70999 R24 2.06152 0.00000 0.00000 -0.00016 -0.00016 2.06135 R25 2.06565 0.00002 0.00000 0.00011 0.00011 2.06576 R26 2.06901 0.00002 0.00000 -0.00017 -0.00017 2.06884 R27 2.66409 0.00015 0.00000 0.00038 0.00038 2.66447 R28 2.66480 0.00014 0.00000 0.00026 0.00026 2.66506 R29 2.62742 0.00010 0.00000 0.00043 0.00043 2.62784 R30 2.04986 0.00015 0.00000 0.00056 0.00056 2.05043 R31 2.64123 -0.00008 0.00000 -0.00058 -0.00058 2.64066 R32 2.05255 0.00006 0.00000 0.00030 0.00030 2.05286 R33 2.64103 0.00004 0.00000 -0.00033 -0.00034 2.64070 R34 2.05369 -0.00001 0.00000 0.00003 0.00003 2.05372 R35 2.62914 0.00005 0.00000 0.00063 0.00063 2.62976 R36 2.05324 0.00001 0.00000 0.00015 0.00015 2.05338 R37 2.05225 0.00005 0.00000 -0.00096 -0.00096 2.05129 R38 2.64621 -0.00014 0.00000 -0.00089 -0.00089 2.64531 R39 2.65971 -0.00025 0.00000 -0.00013 -0.00013 2.65958 R40 2.63842 -0.00003 0.00000 0.00026 0.00026 2.63868 R41 2.04688 0.00001 0.00000 -0.00154 -0.00154 2.04534 R42 2.63447 0.00000 0.00000 -0.00072 -0.00072 2.63375 R43 2.05321 -0.00001 0.00000 -0.00006 -0.00006 2.05315 R44 2.63808 -0.00001 0.00000 -0.00009 -0.00009 2.63798 R45 2.05395 0.00000 0.00000 0.00008 0.00008 2.05403 R46 2.63319 0.00002 0.00000 -0.00008 -0.00008 2.63311 R47 2.05437 -0.00002 0.00000 -0.00008 -0.00008 2.05429 R48 2.05548 0.00008 0.00000 -0.00047 -0.00047 2.05502 A1 1.70442 0.00071 0.00000 -0.00516 -0.00508 1.69934 A2 1.90601 -0.00045 0.00000 0.00602 0.00572 1.91173 A3 2.27606 -0.00007 0.00000 0.00277 0.00272 2.27879 A4 1.73202 0.00011 0.00000 -0.01248 -0.01244 1.71958 A5 1.86716 -0.00096 0.00000 -0.01224 -0.01231 1.85485 A6 1.89140 0.00063 0.00000 0.01130 0.01116 1.90256 A7 2.27469 -0.00020 0.00000 -0.00167 -0.00133 2.27336 A8 1.96292 -0.00007 0.00000 0.00107 0.00089 1.96382 A9 1.97799 0.00023 0.00000 0.00040 0.00025 1.97824 A10 2.30551 -0.00067 0.00000 -0.00561 -0.00555 2.29997 A11 1.96835 0.00007 0.00000 -0.00353 -0.00370 1.96465 A12 1.98948 0.00056 0.00000 0.00487 0.00472 1.99421 A13 1.31513 0.00043 0.00000 0.01358 0.01346 1.32859 A14 1.99743 0.00003 0.00000 0.00008 0.00006 1.99748 A15 2.28513 -0.00024 0.00000 0.00063 0.00059 2.28571 A16 1.74279 0.00022 0.00000 -0.00777 -0.00768 1.73512 A17 1.83864 -0.00071 0.00000 0.00633 0.00634 1.84498 A18 1.98385 0.00022 0.00000 -0.00337 -0.00340 1.98045 A19 1.78470 -0.00095 0.00000 0.01319 0.01366 1.79836 A20 1.44551 0.00017 0.00000 0.00925 0.00939 1.45490 A21 3.04309 0.00083 0.00000 -0.02304 -0.02338 3.01971 A22 2.08259 0.00094 0.00000 -0.00565 -0.00612 2.07647 A23 1.84185 -0.00095 0.00000 -0.01083 -0.01169 1.83017 A24 2.34398 0.00011 0.00000 0.02710 0.02649 2.37046 A25 2.18247 0.00011 0.00000 0.01539 0.01538 2.19785 A26 1.93674 -0.00022 0.00000 -0.00854 -0.00855 1.92818 A27 2.16374 0.00011 0.00000 -0.00704 -0.00705 2.15668 A28 2.00956 -0.00082 0.00000 -0.00873 -0.00873 2.00083 A29 1.83815 -0.00018 0.00000 -0.00216 -0.00216 1.83598 A30 1.92950 -0.00003 0.00000 -0.00011 -0.00011 1.92939 A31 1.93087 -0.00011 0.00000 -0.00134 -0.00135 1.92952 A32 1.93004 0.00011 0.00000 0.00168 0.00168 1.93172 A33 1.93181 0.00012 0.00000 0.00092 0.00092 1.93273 A34 1.90314 0.00008 0.00000 0.00093 0.00093 1.90407 A35 2.17146 0.00018 0.00000 0.00191 0.00191 2.17337 A36 1.95513 0.00004 0.00000 -0.00035 -0.00035 1.95478 A37 2.15658 -0.00022 0.00000 -0.00154 -0.00154 2.15504 A38 2.00327 -0.00004 0.00000 0.00046 0.00046 2.00373 A39 1.83904 0.00002 0.00000 0.00016 0.00016 1.83920 A40 1.93734 0.00003 0.00000 -0.00042 -0.00042 1.93692 A41 1.93686 -0.00002 0.00000 -0.00044 -0.00044 1.93642 A42 1.92996 -0.00001 0.00000 -0.00001 -0.00001 1.92995 A43 1.92277 -0.00000 0.00000 0.00044 0.00044 1.92321 A44 1.89777 -0.00002 0.00000 0.00027 0.00027 1.89804 A45 2.12010 -0.00008 0.00000 -0.00269 -0.00270 2.11740 A46 2.08944 0.00023 0.00000 0.00427 0.00426 2.09370 A47 2.06820 -0.00014 0.00000 -0.00212 -0.00213 2.06607 A48 2.10550 0.00008 0.00000 0.00170 0.00169 2.10719 A49 2.07918 -0.00003 0.00000 -0.00027 -0.00028 2.07891 A50 2.09795 -0.00004 0.00000 -0.00120 -0.00121 2.09674 A51 2.09784 -0.00001 0.00000 -0.00024 -0.00024 2.09761 A52 2.08876 0.00002 0.00000 0.00021 0.00021 2.08897 A53 2.09658 -0.00001 0.00000 0.00003 0.00003 2.09661 A54 2.09213 0.00001 0.00000 -0.00070 -0.00070 2.09143 A55 2.09545 0.00000 0.00000 0.00031 0.00030 2.09576 A56 2.09556 -0.00001 0.00000 0.00037 0.00037 2.09593 A57 2.09616 0.00003 0.00000 0.00072 0.00072 2.09688 A58 2.09726 -0.00005 0.00000 -0.00061 -0.00061 2.09665 A59 2.08973 0.00002 0.00000 -0.00011 -0.00011 2.08962 A60 2.10617 0.00003 0.00000 0.00060 0.00060 2.10677 A61 2.08338 -0.00007 0.00000 -0.00002 -0.00002 2.08335 A62 2.09305 0.00004 0.00000 -0.00057 -0.00057 2.09248 A63 2.21537 -0.00041 0.00000 0.00138 0.00136 2.21673 A64 2.00515 0.00021 0.00000 -0.00056 -0.00058 2.00457 A65 2.05988 0.00022 0.00000 -0.00008 -0.00009 2.05979 A66 2.10492 -0.00008 0.00000 0.00034 0.00034 2.10526 A67 2.10864 -0.00014 0.00000 -0.00245 -0.00246 2.10618 A68 2.06959 0.00022 0.00000 0.00215 0.00214 2.07174 A69 2.10833 -0.00005 0.00000 0.00004 0.00005 2.10838 A70 2.07698 0.00007 0.00000 0.00043 0.00043 2.07741 A71 2.09787 -0.00002 0.00000 -0.00047 -0.00047 2.09740 A72 2.08133 0.00003 0.00000 -0.00044 -0.00044 2.08088 A73 2.10150 -0.00002 0.00000 0.00001 0.00001 2.10151 A74 2.10032 -0.00001 0.00000 0.00045 0.00045 2.10077 A75 2.09338 0.00000 0.00000 0.00051 0.00051 2.09389 A76 2.10102 -0.00000 0.00000 -0.00014 -0.00014 2.10088 A77 2.08866 0.00000 0.00000 -0.00030 -0.00030 2.08836 A78 2.11820 -0.00012 0.00000 -0.00027 -0.00027 2.11793 A79 2.08043 0.00006 0.00000 0.00011 0.00010 2.08054 A80 2.08455 0.00007 0.00000 0.00016 0.00015 2.08471 D1 1.13551 -0.00044 0.00000 -0.00426 -0.00426 1.13125 D2 -1.58652 -0.00039 0.00000 -0.00388 -0.00385 -1.59038 D3 2.92642 -0.00014 0.00000 -0.01844 -0.01847 2.90795 D4 0.20439 -0.00009 0.00000 -0.01806 -0.01806 0.18633 D5 -0.96054 0.00026 0.00000 0.01735 0.01733 -0.94320 D6 2.60061 0.00031 0.00000 0.01773 0.01774 2.61836 D7 -1.13323 -0.00062 0.00000 0.00340 0.00365 -1.12957 D8 1.85015 -0.00008 0.00000 0.06260 0.06182 1.91197 D9 -3.07031 -0.00034 0.00000 0.00092 0.00137 -3.06894 D10 -0.08693 0.00020 0.00000 0.06012 0.05953 -0.02740 D11 1.24850 -0.00078 0.00000 -0.00271 -0.00228 1.24622 D12 -2.05131 -0.00024 0.00000 0.05649 0.05588 -1.99542 D13 1.56382 -0.00032 0.00000 0.00908 0.00911 1.57293 D14 -1.66014 0.00003 0.00000 0.01986 0.01989 -1.64025 D15 -0.46580 -0.00029 0.00000 0.02828 0.02819 -0.43761 D16 2.59342 0.00006 0.00000 0.03906 0.03897 2.63239 D17 -2.31857 -0.00026 0.00000 0.04303 0.04309 -2.27548 D18 0.74065 0.00009 0.00000 0.05382 0.05387 0.79453 D19 0.35976 -0.00005 0.00000 -0.02196 -0.02187 0.33789 D20 -2.55166 0.00008 0.00000 0.00183 0.00188 -2.54978 D21 3.07894 -0.00016 0.00000 -0.02222 -0.02216 3.05678 D22 0.16752 -0.00003 0.00000 0.00156 0.00159 0.16911 D23 -1.04265 0.00042 0.00000 0.00860 0.00876 -1.03388 D24 -2.68902 -0.00001 0.00000 0.01141 0.01150 -2.67752 D25 0.66399 -0.00013 0.00000 0.02835 0.02841 0.69240 D26 1.86662 0.00024 0.00000 -0.01627 -0.01618 1.85044 D27 0.22024 -0.00019 0.00000 -0.01346 -0.01344 0.20680 D28 -2.70993 -0.00032 0.00000 0.00347 0.00347 -2.70647 D29 0.59634 0.00010 0.00000 -0.00263 -0.00286 0.59347 D30 -2.58891 0.00043 0.00000 -0.00928 -0.00881 -2.59771 D31 2.56636 0.00013 0.00000 0.00016 -0.00020 2.56616 D32 -0.61888 0.00045 0.00000 -0.00649 -0.00615 -0.62503 D33 -1.65656 0.00021 0.00000 -0.00448 -0.00487 -1.66143 D34 1.44138 0.00054 0.00000 -0.01114 -0.01081 1.43057 D35 0.44681 0.00010 0.00000 -0.01306 -0.01300 0.43380 D36 -2.80847 0.00011 0.00000 -0.01887 -0.01882 -2.82729 D37 1.90826 0.00004 0.00000 0.01053 0.01047 1.91873 D38 -1.34701 0.00004 0.00000 0.00472 0.00465 -1.34236 D39 -2.48467 -0.00001 0.00000 0.00344 0.00345 -2.48121 D40 0.54324 0.00000 0.00000 -0.00237 -0.00236 0.54088 D41 0.36030 -0.00008 0.00000 -0.00550 -0.00542 0.35487 D42 -2.56757 -0.00075 0.00000 -0.07964 -0.08018 -2.64775 D43 -2.32544 0.00040 0.00000 -0.04455 -0.04430 -2.36974 D44 1.02988 -0.00026 0.00000 -0.11869 -0.11906 0.91082 D45 -1.65052 0.00046 0.00000 0.03848 0.03862 -1.61190 D46 1.49612 0.00043 0.00000 0.03434 0.03447 1.53059 D47 1.04260 -0.00010 0.00000 0.07874 0.07861 1.12121 D48 -2.09396 -0.00014 0.00000 0.07460 0.07447 -2.01949 D49 -0.58246 0.00021 0.00000 0.15141 0.15107 -0.43139 D50 2.58202 0.00027 0.00000 0.16062 0.16032 2.74234 D51 2.36600 0.00096 0.00000 0.21819 0.21849 2.58449 D52 -0.75271 0.00102 0.00000 0.22739 0.22774 -0.52497 D53 3.10250 0.00002 0.00000 0.00601 0.00606 3.10856 D54 -0.01650 0.00007 0.00000 0.01474 0.01470 -0.00181 D55 3.10219 0.00005 0.00000 0.01318 0.01318 3.11537 D56 -1.09583 0.00006 0.00000 0.01386 0.01386 -1.08197 D57 1.01419 0.00007 0.00000 0.01406 0.01406 1.02825 D58 3.11600 -0.00015 0.00000 -0.00487 -0.00487 3.11113 D59 -0.02060 -0.00018 0.00000 -0.00898 -0.00897 -0.02958 D60 -3.03900 -0.00010 0.00000 -0.01546 -0.01546 -3.05446 D61 -0.94923 -0.00008 0.00000 -0.01560 -0.01560 -0.96483 D62 1.16328 -0.00010 0.00000 -0.01584 -0.01584 1.14743 D63 3.03621 0.00007 0.00000 0.00136 0.00137 3.03758 D64 -0.06959 -0.00006 0.00000 -0.00614 -0.00613 -0.07572 D65 0.00696 0.00004 0.00000 0.00669 0.00669 0.01365 D66 -3.09884 -0.00009 0.00000 -0.00080 -0.00081 -3.09965 D67 -3.05744 -0.00004 0.00000 0.00082 0.00082 -3.05662 D68 0.12094 -0.00006 0.00000 0.00068 0.00069 0.12163 D69 -0.02616 -0.00003 0.00000 -0.00488 -0.00487 -0.03104 D70 -3.13096 -0.00005 0.00000 -0.00501 -0.00501 -3.13597 D71 0.01086 -0.00002 0.00000 -0.00399 -0.00400 0.00687 D72 -3.12942 -0.00006 0.00000 -0.00411 -0.00411 -3.13353 D73 3.11628 0.00010 0.00000 0.00360 0.00360 3.11988 D74 -0.02401 0.00006 0.00000 0.00349 0.00349 -0.02052 D75 -0.00983 -0.00000 0.00000 -0.00065 -0.00066 -0.01049 D76 3.14157 0.00001 0.00000 0.00230 0.00230 -3.13932 D77 3.13045 0.00004 0.00000 -0.00054 -0.00054 3.12991 D78 -0.00134 0.00005 0.00000 0.00241 0.00241 0.00107 D79 -0.00930 0.00001 0.00000 0.00247 0.00247 -0.00684 D80 3.14059 0.00002 0.00000 0.00252 0.00252 -3.14007 D81 3.12249 0.00000 0.00000 -0.00049 -0.00049 3.12200 D82 -0.01080 0.00001 0.00000 -0.00043 -0.00043 -0.01123 D83 0.02753 0.00001 0.00000 0.00039 0.00039 0.02792 D84 3.13212 0.00003 0.00000 0.00053 0.00054 3.13266 D85 -3.12234 -0.00001 0.00000 0.00033 0.00033 -3.12200 D86 -0.01774 0.00002 0.00000 0.00048 0.00048 -0.01726 D87 3.07495 0.00025 0.00000 0.00691 0.00692 3.08186 D88 -0.05817 0.00017 0.00000 0.00033 0.00034 -0.05783 D89 0.01800 -0.00010 0.00000 -0.00415 -0.00415 0.01385 D90 -3.11512 -0.00019 0.00000 -0.01073 -0.01073 -3.12584 D91 -3.09651 -0.00022 0.00000 -0.00500 -0.00499 -3.10150 D92 0.04757 -0.00017 0.00000 -0.00251 -0.00251 0.04506 D93 -0.02949 0.00006 0.00000 0.00483 0.00483 -0.02465 D94 3.11459 0.00011 0.00000 0.00732 0.00732 3.12191 D95 -0.00104 0.00007 0.00000 0.00141 0.00141 0.00036 D96 3.14046 0.00002 0.00000 0.00070 0.00069 3.14116 D97 3.13227 0.00016 0.00000 0.00782 0.00783 3.14010 D98 -0.00942 0.00011 0.00000 0.00711 0.00712 -0.00230 D99 -0.00523 -0.00001 0.00000 0.00083 0.00083 -0.00440 D100 -3.13709 -0.00005 0.00000 -0.00213 -0.00213 -3.13921 D101 3.13645 0.00005 0.00000 0.00155 0.00155 3.13800 D102 0.00460 0.00000 0.00000 -0.00141 -0.00141 0.00319 D103 -0.00598 -0.00003 0.00000 -0.00019 -0.00019 -0.00617 D104 -3.13063 -0.00005 0.00000 -0.00560 -0.00560 -3.13623 D105 3.12588 0.00001 0.00000 0.00276 0.00276 3.12864 D106 0.00123 -0.00001 0.00000 -0.00265 -0.00265 -0.00142 D107 0.02378 -0.00000 0.00000 -0.00270 -0.00270 0.02108 D108 -3.12030 -0.00005 0.00000 -0.00520 -0.00520 -3.12550 D109 -3.13464 0.00002 0.00000 0.00267 0.00267 -3.13197 D110 0.00446 -0.00003 0.00000 0.00018 0.00018 0.00464 Item Value Threshold Converged? Maximum Force 0.002186 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.399945 0.001800 NO RMS Displacement 0.068501 0.001200 NO Predicted change in Energy=-3.887747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.277809 -0.178581 -0.321693 2 6 0 0.142399 -0.598826 1.019776 3 6 0 1.094200 -0.646430 2.061305 4 6 0 2.312365 -0.005616 2.229639 5 6 0 2.669074 -1.594116 -0.377344 6 6 0 1.520799 -1.558698 -0.890735 7 6 0 0.733457 -2.430039 -1.794934 8 8 0 -0.473367 -2.563950 -1.782936 9 8 0 1.548942 -3.102926 -2.628674 10 6 0 0.878855 -4.010300 -3.519482 11 1 0 1.668718 -4.444169 -4.132640 12 1 0 0.357478 -4.787865 -2.954466 13 1 0 0.156381 -3.474555 -4.141064 14 6 0 4.022033 -1.659499 0.040887 15 8 0 4.889090 -0.856307 -0.283768 16 8 0 4.254075 -2.728388 0.852969 17 6 0 5.615049 -2.874865 1.280558 18 1 0 5.644065 -3.812539 1.837170 19 1 0 6.292303 -2.915717 0.423445 20 1 0 5.914226 -2.042812 1.926105 21 1 0 3.020711 -0.541448 2.863500 22 6 0 2.726417 1.360218 1.920234 23 6 0 1.790011 2.412080 1.851244 24 6 0 2.209309 3.726586 1.677984 25 6 0 3.570497 4.020281 1.561503 26 6 0 4.512339 2.990393 1.632116 27 6 0 4.097613 1.676254 1.826083 28 1 0 4.832175 0.878371 1.871983 29 1 0 5.572110 3.213440 1.543562 30 1 0 3.896407 5.048447 1.428263 31 1 0 1.473651 4.524731 1.634681 32 1 0 0.734318 2.187145 1.961805 33 1 0 0.932190 -1.486548 2.738546 34 1 0 -0.682790 -1.295923 1.157141 35 1 0 -0.591839 -0.499027 -0.893139 36 6 0 0.794385 1.120833 -0.897906 37 6 0 2.115842 1.420326 -1.249481 38 6 0 2.434740 2.644987 -1.839599 39 6 0 1.446387 3.594962 -2.090906 40 6 0 0.123294 3.308502 -1.750212 41 6 0 -0.196789 2.081410 -1.172883 42 1 0 -1.232425 1.861279 -0.924723 43 1 0 -0.663180 4.033927 -1.942472 44 1 0 1.701460 4.545349 -2.552597 45 1 0 3.468927 2.850503 -2.101629 46 1 0 2.909958 0.706890 -1.070980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412261 0.000000 3 C 2.562042 1.411727 0.000000 4 C 3.267817 2.554294 1.386689 0.000000 5 C 2.779386 3.053954 3.053743 3.073586 0.000000 6 C 1.942564 2.543893 3.119096 3.574265 1.258316 7 C 2.728941 3.409587 4.264033 4.956608 2.540658 8 O 2.896459 3.477941 4.573001 5.514176 3.576479 9 O 3.935700 4.643282 5.313856 5.812001 2.932523 10 C 5.026846 5.725852 6.519753 7.151562 4.349237 11 H 5.886695 6.607851 7.288199 7.784191 4.819311 12 H 5.308798 5.778314 6.546159 7.318910 4.710103 13 H 5.046363 5.907984 6.880928 7.567539 4.900537 14 C 4.042746 4.139421 3.698730 3.232480 1.417635 15 O 4.660972 4.929158 4.465938 3.698702 2.341279 16 O 4.867446 4.633437 3.972333 3.616482 2.304879 17 C 6.190580 5.932812 5.100349 4.476724 3.614930 18 H 6.831035 6.423739 5.547590 5.074143 4.321579 19 H 6.649908 6.598857 5.903603 5.250803 3.938995 20 H 6.348004 6.018348 5.020041 4.149181 4.004774 21 H 4.219080 3.418668 2.089494 1.091169 3.425613 22 C 3.659211 3.365387 2.590497 1.460367 3.743026 23 C 3.704044 3.531504 3.143687 2.502257 4.667866 24 C 4.793718 4.838858 4.529202 3.774158 5.722380 25 C 5.658504 5.777670 5.306604 4.270497 6.007757 26 C 5.638352 5.688042 5.009427 3.764702 5.334162 27 C 4.758598 4.633555 3.804035 2.485689 4.194179 28 H 5.164457 4.990227 4.041450 2.694214 3.981416 29 H 6.558553 6.655035 5.934504 4.632382 5.935495 30 H 6.593818 6.793463 6.378459 5.356766 6.992154 31 H 5.232455 5.329275 5.202586 4.645584 6.551150 32 H 3.319552 2.999903 2.858070 2.714805 4.849004 33 H 3.391763 2.089496 1.091192 2.087350 3.568908 34 H 2.087619 1.088922 2.096914 3.433089 3.698454 35 H 1.088818 2.051416 3.404878 4.292971 3.478336 36 C 1.512399 2.657032 3.459775 3.654407 3.340120 37 C 2.606848 3.622289 4.034419 3.765129 3.186463 38 C 3.863797 4.894198 5.277076 4.857918 4.490334 39 C 4.328432 5.381876 5.945949 5.690447 5.599804 40 C 3.771510 4.789614 5.577796 5.622688 5.692225 41 C 2.461164 3.479435 4.423544 4.714730 4.728165 42 H 2.608732 3.423935 4.540722 5.099101 5.240332 43 H 4.610597 5.557541 6.405026 6.525203 6.725207 44 H 5.414724 6.454073 6.972190 6.629801 6.584910 45 H 4.746236 5.718988 5.932781 5.315536 4.834001 46 H 2.876404 3.706149 3.865186 3.429120 2.415323 6 7 8 9 10 6 C 0.000000 7 C 1.482133 0.000000 8 O 2.404839 1.214290 0.000000 9 O 2.325052 1.346445 2.257321 0.000000 10 C 3.651405 2.343593 2.633633 1.437318 0.000000 11 H 4.342553 3.224329 3.693895 2.018710 1.089995 12 H 4.004975 2.654283 2.647373 2.089197 1.093474 13 H 4.012079 2.632177 2.605101 2.089175 1.093323 14 C 2.671001 3.844307 4.934874 3.914872 5.299251 15 O 3.493872 4.693563 5.824044 4.658591 6.041482 16 O 3.446661 4.415331 5.415140 4.424914 5.670426 17 C 4.817643 5.786748 6.822790 5.645116 6.838211 18 H 5.433469 6.262392 7.217141 6.100602 7.172173 19 H 5.131844 6.004819 7.125037 5.643577 6.786031 20 H 5.241293 6.390340 7.404722 6.397309 7.673356 21 H 4.168790 5.522618 6.155360 6.236285 7.573833 22 C 4.227900 5.669252 6.273052 6.480639 7.864252 23 C 4.833012 6.152808 6.564375 7.109366 8.421513 24 C 5.916637 7.221034 7.664565 8.100965 9.415050 25 C 6.429599 7.805197 8.419632 8.507899 9.876820 26 C 6.000693 7.443501 8.207958 8.004037 9.420768 27 C 4.948331 6.425804 7.204041 7.012927 8.442296 28 H 4.953497 6.418049 7.304573 6.847355 8.282255 29 H 6.716564 8.149048 8.999534 8.572627 9.992171 30 H 7.394298 8.736190 9.346407 9.402884 10.753916 31 H 6.586961 7.789671 8.106810 8.738594 9.988290 32 H 4.773561 5.952435 6.168832 7.051310 8.274885 33 H 3.677410 4.634880 4.855943 5.639159 6.747969 34 H 3.019711 3.465072 3.208708 4.751662 5.628266 35 H 2.363504 2.509672 2.251595 3.791479 4.624895 36 C 2.776260 3.662932 3.996010 4.626560 5.762666 37 C 3.058980 4.127205 4.781530 4.762705 6.014544 38 C 4.405293 5.352780 5.966014 5.869054 7.038156 39 C 5.292086 6.074250 6.458521 6.720225 7.759055 40 C 5.136279 5.771062 5.902775 6.626506 7.567433 41 C 4.034861 4.648169 4.693402 5.660763 6.616076 42 H 4.390632 4.799727 4.571143 5.939932 6.757642 43 H 6.095357 6.614773 6.602534 7.503268 8.341128 44 H 6.328809 7.082876 7.474248 7.650174 8.649317 45 H 4.970163 5.954913 6.705188 6.277535 7.469230 46 H 2.663671 3.886076 4.759429 4.335144 5.689677 11 12 13 14 15 11 H 0.000000 12 H 1.795988 0.000000 13 H 1.796492 1.781358 0.000000 14 C 5.541733 5.673428 5.977157 0.000000 15 O 6.169065 6.566984 6.643228 1.225686 0.000000 16 O 5.872331 5.824215 6.502939 1.362294 2.280373 17 C 6.880331 7.016912 7.716908 2.356183 2.654940 18 H 7.200067 7.201322 8.122080 3.239321 3.715868 19 H 6.668704 7.080775 7.667893 2.622701 2.590430 20 H 7.778126 7.888773 8.486059 2.698402 2.709657 21 H 8.124352 7.679427 8.116121 3.196846 3.673591 22 C 8.452628 8.195945 8.168197 3.785400 3.801021 23 C 9.101084 8.774179 8.557393 4.983681 4.984468 24 C 10.040758 9.868372 9.483262 5.914048 5.659735 25 C 10.377231 10.406772 10.017386 5.897123 5.378180 26 C 9.828088 9.939865 9.700491 4.939019 4.313891 27 C 8.880624 8.867192 8.813114 3.784162 3.389952 28 H 8.625103 8.684686 8.773127 3.232651 2.767601 29 H 10.300229 10.556777 10.313795 5.329757 4.513147 30 H 11.224794 11.335140 10.846510 6.851069 6.227568 31 H 10.664952 10.441770 9.954044 6.875982 6.655917 32 H 9.054816 8.541809 8.344691 5.412547 5.618481 33 H 7.516861 6.606011 7.202991 4.105411 5.018828 34 H 6.589600 5.493736 5.789786 4.849079 5.771943 35 H 5.582887 4.852258 4.467954 4.848393 5.526261 36 C 6.495938 6.271606 5.660628 4.362258 4.588340 37 C 6.550177 6.673864 6.013368 3.844988 3.715718 38 C 7.490057 7.797772 6.923616 4.958259 4.550110 39 C 8.297333 8.497250 7.472974 6.227990 5.910309 40 C 8.256403 8.188787 7.192157 6.564239 6.496838 41 C 7.404286 7.118159 6.309007 5.767676 5.940275 42 H 7.646309 7.131533 6.383162 6.398251 6.728227 43 H 9.061605 8.938114 7.866561 7.635446 7.582439 44 H 9.127378 9.438044 8.320418 7.114166 6.669817 45 H 7.783187 8.291750 7.425538 5.023586 4.365996 46 H 6.119464 6.344684 5.872996 2.841260 2.642016 16 17 18 19 20 16 O 0.000000 17 C 1.434064 0.000000 18 H 2.018938 1.090822 0.000000 19 H 2.091401 1.093154 1.795305 0.000000 20 H 2.092305 1.094783 1.792437 1.778453 0.000000 21 H 3.216539 3.831595 4.316871 4.721688 3.391936 22 C 4.493272 5.166169 5.939444 5.765375 4.662915 23 C 5.787277 6.550449 7.321190 7.120019 6.071311 24 C 6.821173 7.438828 8.286212 7.897145 6.861044 25 C 6.820105 7.197371 8.107327 7.537338 6.510537 26 C 5.777390 5.978362 6.899474 6.285801 5.233056 27 C 4.513569 4.828342 5.702499 5.279229 4.140234 28 H 3.792269 3.879363 4.760779 4.315709 3.115618 29 H 6.125313 6.094134 7.032480 6.272153 5.281247 30 H 7.806283 8.108910 9.040940 8.377225 7.389547 31 H 7.807020 8.487084 9.324346 8.946886 7.933237 32 H 6.146598 7.064671 7.753539 7.700452 6.687695 33 H 4.016526 5.097285 5.331462 6.011076 5.078402 34 H 5.149477 6.493925 6.842872 7.198192 6.683545 35 H 5.612648 6.992497 7.571027 7.413852 7.256741 36 C 5.463655 6.629488 7.438966 6.947432 6.648043 37 C 5.119000 6.090501 7.025571 6.248422 6.041969 38 C 6.279575 7.093554 8.094322 7.136077 6.947144 39 C 7.518928 8.402570 9.376640 8.496694 8.239082 40 C 7.764273 8.807892 9.698322 9.028973 8.699814 41 C 6.859185 8.022561 8.826926 8.344331 7.997339 42 H 7.370679 8.612910 9.333080 9.014366 8.628081 43 H 8.816053 9.876005 10.753328 10.113054 9.754738 44 H 8.427394 9.223276 10.230762 9.252036 9.011661 45 H 6.361614 6.987479 8.039993 6.899039 6.793133 46 H 4.160453 5.067170 6.029753 5.176567 5.056581 21 22 23 24 25 21 H 0.000000 22 C 2.143057 0.000000 23 C 3.355982 1.409975 0.000000 24 C 4.503325 2.434293 1.390595 0.000000 25 C 4.775650 2.813733 2.416690 1.397375 0.000000 26 C 4.026805 2.435159 2.791690 2.418270 1.397397 27 C 2.674725 1.410291 2.422210 2.791323 2.417088 28 H 2.506071 2.160722 3.406972 3.876775 3.399974 29 H 4.727691 3.416765 3.878289 3.404382 2.158186 30 H 5.837266 3.900506 3.400919 2.157772 1.086783 31 H 5.437790 3.415421 2.147155 1.086325 2.157913 32 H 3.672311 2.157313 1.085038 2.150822 3.400669 33 H 2.295811 3.463086 4.089311 5.471068 6.218622 34 H 4.146904 4.388632 4.510633 5.819030 6.820263 35 H 5.211972 4.731034 4.656114 5.684445 6.616227 36 C 4.676311 3.425196 3.196313 3.927744 4.707684 37 C 4.645853 3.228545 3.271733 3.727952 4.096024 38 C 5.711031 3.983974 3.753964 3.687013 3.840426 39 C 6.643382 4.766740 4.130114 3.847585 4.246508 40 C 6.671093 4.903492 4.068415 4.034698 4.832939 41 C 5.789998 4.316552 3.633464 4.077175 5.042671 42 H 6.181658 4.900742 4.140591 4.700956 5.823287 43 H 7.589629 5.792977 4.800085 4.631777 5.495639 44 H 7.546525 5.585858 4.894129 4.338906 4.549155 45 H 6.029820 4.352890 4.316964 4.079171 3.846716 46 H 4.129255 3.067228 3.563896 4.143221 4.283087 26 27 28 29 30 26 C 0.000000 27 C 1.391612 0.000000 28 H 2.149527 1.085498 0.000000 29 H 1.086604 2.148698 2.471419 0.000000 30 H 2.157896 3.401534 4.296753 2.487675 0.000000 31 H 3.404089 3.877580 4.963057 4.304085 2.487295 32 H 3.876512 3.404583 4.302719 4.963109 4.297736 33 H 5.838206 4.566816 4.642591 6.711686 7.294490 34 H 6.751850 5.668648 5.971047 7.720587 7.829023 35 H 6.678742 5.840974 6.242040 7.596986 7.503848 36 C 4.870262 4.317398 4.902533 5.759031 5.519036 37 C 4.063485 3.667698 4.173214 4.791882 4.848092 38 C 4.060607 4.140147 4.758621 4.648872 4.311846 39 C 4.860706 5.104238 5.877748 5.511489 4.527668 40 C 5.550230 5.590110 6.418676 6.367699 5.231300 41 C 5.556092 5.253554 6.000749 6.476169 5.685379 42 H 6.388634 6.000873 6.750337 7.363591 6.480703 43 H 6.375942 6.513507 7.396386 7.190583 5.760291 44 H 5.275486 5.757264 6.544082 5.790892 4.573636 45 H 3.879321 4.147412 4.640834 4.224040 4.180172 46 H 3.884423 3.277677 3.519284 4.495073 5.105725 31 32 33 34 35 31 H 0.000000 32 H 2.473446 0.000000 33 H 6.135729 3.760119 0.000000 34 H 6.225616 3.845444 2.268334 0.000000 35 H 5.991182 4.138226 4.060418 2.201582 0.000000 36 C 4.296734 3.052635 4.476741 3.499425 2.132038 37 C 4.285806 3.578964 5.074968 4.582813 3.338028 38 C 4.065433 4.189479 6.347177 5.850660 4.465512 39 C 3.839950 4.348962 7.029207 6.245316 4.727554 40 C 3.841898 3.925540 6.617837 5.504834 3.967778 41 C 4.079535 3.271760 5.413335 4.131778 2.625448 42 H 4.579015 3.508035 5.414152 3.821542 2.445893 43 H 4.195588 4.539492 7.411665 6.165654 4.653371 44 H 4.193521 5.184238 8.060506 7.318966 5.784355 45 H 4.554577 4.942634 6.976556 6.711869 5.400891 46 H 4.894843 4.015266 4.820293 4.677994 3.707890 36 37 38 39 40 36 C 0.000000 37 C 1.399839 0.000000 38 C 2.429114 1.396328 0.000000 39 C 2.823061 2.425946 1.393718 0.000000 40 C 2.441860 2.790375 2.406455 1.395961 0.000000 41 C 1.407389 2.406483 2.772557 2.415292 1.393383 42 H 2.157994 3.392758 3.859961 3.397305 2.147990 43 H 3.420779 3.877385 3.396593 2.159860 1.087082 44 H 3.910000 3.411099 2.158110 1.086948 2.159682 45 H 3.404979 2.145321 1.086480 2.155227 3.395073 46 H 2.162627 1.082346 2.138417 3.394592 3.872368 41 42 43 44 45 41 C 0.000000 42 H 1.087467 0.000000 43 H 2.149909 2.465817 0.000000 44 H 3.402640 4.296731 2.495061 0.000000 45 H 3.858957 4.946351 4.301178 2.489943 0.000000 46 H 3.398759 4.302714 4.959434 4.288289 2.443309 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.575973 1.442572 1.107160 2 6 0 -0.502360 0.657976 2.279112 3 6 0 -0.048476 -0.666021 2.463494 4 6 0 0.764490 -1.480215 1.689490 5 6 0 -1.589829 -0.808851 -0.168839 6 6 0 -1.891881 0.365185 0.168449 7 6 0 -3.124542 1.188140 0.165260 8 8 0 -3.402870 2.057551 0.965984 9 8 0 -3.937589 0.814726 -0.840936 10 6 0 -5.183339 1.529110 -0.901287 11 1 0 -5.699869 1.129432 -1.773952 12 1 0 -5.768655 1.357215 0.006205 13 1 0 -5.005516 2.601934 -1.014350 14 6 0 -1.322588 -2.095330 -0.701046 15 8 0 -0.582093 -2.313116 -1.653171 16 8 0 -1.989682 -3.074447 -0.028620 17 6 0 -1.793008 -4.398643 -0.542781 18 1 0 -2.456917 -5.037329 0.041340 19 1 0 -2.048301 -4.448110 -1.604556 20 1 0 -0.753453 -4.717535 -0.415576 21 1 0 0.589120 -2.549176 1.820703 22 6 0 1.970980 -1.178366 0.924022 23 6 0 2.795496 -0.084099 1.256864 24 6 0 4.003933 0.120828 0.600023 25 6 0 4.412914 -0.755755 -0.408439 26 6 0 3.610009 -1.847927 -0.747884 27 6 0 2.409920 -2.067815 -0.078541 28 1 0 1.785381 -2.912748 -0.351201 29 1 0 3.924000 -2.533423 -1.530325 30 1 0 5.358662 -0.595179 -0.919194 31 1 0 4.629501 0.965227 0.875267 32 1 0 2.488169 0.585352 2.053540 33 1 0 -0.604175 -1.194955 3.239463 34 1 0 -1.206269 0.983226 3.043622 35 1 0 -1.191119 2.321067 1.295218 36 6 0 0.487149 1.794089 0.090519 37 6 0 0.812149 1.081304 -1.069595 38 6 0 1.775172 1.566941 -1.956429 39 6 0 2.433430 2.769749 -1.706630 40 6 0 2.116369 3.494109 -0.556203 41 6 0 1.146368 3.015746 0.322308 42 1 0 0.895352 3.594429 1.208142 43 1 0 2.614727 4.436993 -0.345592 44 1 0 3.180438 3.142926 -2.402456 45 1 0 2.007524 0.992376 -2.848801 46 1 0 0.320958 0.144200 -1.297719 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2675934 0.1839381 0.1370132 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2304.3367344260 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.15D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999955 0.007230 -0.001961 0.005814 Ang= 1.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12255399 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.002126820 -0.000424609 -0.004957519 2 6 0.000300152 -0.000676058 0.004914394 3 6 0.004221587 0.002221560 0.000250708 4 6 -0.003863388 -0.000512813 -0.000159549 5 6 0.002506847 -0.002608833 -0.002257708 6 6 -0.003077514 0.003778165 0.002957615 7 6 0.002244998 -0.001462043 0.000099892 8 8 -0.001149970 0.000623730 -0.000029250 9 8 -0.000101346 -0.000250690 -0.000566968 10 6 0.000285634 -0.000441857 -0.000600908 11 1 -0.000033996 -0.000197902 -0.000204624 12 1 -0.000011974 0.000059069 -0.000181627 13 1 0.000069946 -0.000241246 -0.000006388 14 6 -0.001459394 0.000272831 0.000772753 15 8 0.000226145 0.000394621 -0.000780045 16 8 -0.000172195 -0.000428190 0.000086538 17 6 -0.000165973 0.000242896 0.000076506 18 1 -0.000040618 -0.000024112 0.000003595 19 1 0.000005131 -0.000043749 -0.000006463 20 1 0.000078398 -0.000019288 -0.000049754 21 1 -0.000248402 0.000021460 -0.000178263 22 6 -0.001441972 -0.001434603 0.000124539 23 6 -0.000367452 -0.000084706 -0.000230982 24 6 -0.000159449 -0.000145754 0.000066090 25 6 0.000095188 -0.000008013 0.000131990 26 6 -0.000008313 -0.000158406 -0.000004553 27 6 -0.000186041 -0.000358069 -0.000195667 28 1 0.000177958 -0.000252152 0.000013620 29 1 -0.000023272 -0.000064170 0.000025949 30 1 0.000014395 -0.000025564 -0.000066387 31 1 0.000001528 -0.000072301 0.000007877 32 1 0.000067693 -0.000001836 -0.000006348 33 1 0.000465013 0.000449056 0.000445382 34 1 -0.000114393 0.000066426 0.000379129 35 1 -0.000139675 0.000780740 0.000124451 36 6 -0.000306587 0.000426368 -0.000123159 37 6 0.000045106 0.000579324 0.000301880 38 6 0.000110915 -0.000181160 -0.000049517 39 6 -0.000150070 0.000049277 -0.000014872 40 6 -0.000056577 0.000186379 0.000203802 41 6 0.000106527 -0.000102392 -0.000099044 42 1 -0.000224572 -0.000137379 -0.000070034 43 1 -0.000035326 -0.000015438 -0.000103036 44 1 -0.000035918 -0.000025953 -0.000016475 45 1 0.000046654 -0.000008813 0.000055776 46 1 0.000377753 0.000256196 -0.000083346 ------------------------------------------------------------------- Cartesian Forces: Max 0.004957519 RMS 0.001090965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006269898 RMS 0.000734816 Search for a saddle point. Step number 40 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 36 37 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01358 0.00001 0.00188 0.00467 0.00961 Eigenvalues --- 0.01088 0.01191 0.01217 0.01463 0.01654 Eigenvalues --- 0.01742 0.01805 0.01900 0.02000 0.02106 Eigenvalues --- 0.02111 0.02122 0.02126 0.02138 0.02150 Eigenvalues --- 0.02150 0.02151 0.02158 0.02162 0.02162 Eigenvalues --- 0.02172 0.02187 0.02294 0.02302 0.02377 Eigenvalues --- 0.02504 0.02824 0.03975 0.04118 0.04911 Eigenvalues --- 0.05336 0.05562 0.06644 0.06910 0.07439 Eigenvalues --- 0.07852 0.08335 0.09386 0.10163 0.10173 Eigenvalues --- 0.10637 0.10644 0.14156 0.15461 0.15908 Eigenvalues --- 0.15995 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16003 0.16006 Eigenvalues --- 0.16010 0.16015 0.16024 0.16040 0.16048 Eigenvalues --- 0.16111 0.18373 0.19170 0.20809 0.22001 Eigenvalues --- 0.22009 0.22022 0.22026 0.23131 0.23510 Eigenvalues --- 0.23739 0.24890 0.24914 0.25012 0.25065 Eigenvalues --- 0.25084 0.25919 0.28859 0.30077 0.31428 Eigenvalues --- 0.31549 0.32879 0.33958 0.34424 0.34443 Eigenvalues --- 0.34451 0.34453 0.34458 0.34551 0.34757 Eigenvalues --- 0.34763 0.34778 0.34779 0.34892 0.34978 Eigenvalues --- 0.35149 0.35154 0.35175 0.35181 0.35182 Eigenvalues --- 0.35188 0.35245 0.35466 0.36027 0.36792 Eigenvalues --- 0.37856 0.39800 0.40080 0.41590 0.41767 Eigenvalues --- 0.42038 0.42110 0.44985 0.45344 0.45712 Eigenvalues --- 0.45936 0.46396 0.46413 0.46465 0.46736 Eigenvalues --- 0.47776 0.54735 0.55217 0.60027 0.65044 Eigenvalues --- 0.96832 0.97829 Eigenvectors required to have negative eigenvalues: R2 R9 D43 D44 D5 1 0.61148 0.42647 -0.22798 -0.19712 0.17638 D25 D6 D14 D47 D13 1 -0.16028 0.15537 -0.15207 0.14201 -0.14182 RFO step: Lambda0=1.076983249D-04 Lambda=-1.54871598D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.878 Iteration 1 RMS(Cart)= 0.07002937 RMS(Int)= 0.01464318 Iteration 2 RMS(Cart)= 0.03442671 RMS(Int)= 0.00118771 Iteration 3 RMS(Cart)= 0.00116408 RMS(Int)= 0.00059709 Iteration 4 RMS(Cart)= 0.00001700 RMS(Int)= 0.00059707 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00059707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66879 0.00479 0.00000 0.01920 0.01916 2.68795 R2 3.67091 -0.00053 0.00000 0.03485 0.03562 3.70653 R3 2.05757 -0.00018 0.00000 -0.00246 -0.00246 2.05511 R4 2.85802 0.00084 0.00000 -0.00540 -0.00540 2.85262 R5 2.66778 -0.00091 0.00000 0.00016 0.00011 2.66789 R6 2.05776 0.00009 0.00000 0.00117 0.00117 2.05893 R7 2.62046 -0.00627 0.00000 -0.04662 -0.04642 2.57405 R8 2.06205 -0.00014 0.00000 -0.00037 -0.00037 2.06168 R9 5.80824 0.00066 0.00000 0.26787 0.26728 6.07552 R10 2.06201 -0.00028 0.00000 -0.00293 -0.00293 2.05908 R11 2.75969 -0.00293 0.00000 -0.02499 -0.02499 2.73471 R12 2.37787 -0.00008 0.00000 -0.00406 -0.00388 2.37400 R13 2.67894 -0.00145 0.00000 -0.01150 -0.01150 2.66744 R14 2.80083 0.00134 0.00000 0.00619 0.00619 2.80701 R15 2.29468 0.00107 0.00000 0.00318 0.00318 2.29786 R16 2.54441 0.00163 0.00000 0.00056 0.00056 2.54497 R17 2.71614 0.00099 0.00000 0.00394 0.00394 2.72008 R18 2.05979 0.00017 0.00000 0.00047 0.00047 2.06026 R19 2.06637 -0.00013 0.00000 -0.00042 -0.00042 2.06595 R20 2.06608 -0.00016 0.00000 -0.00042 -0.00042 2.06566 R21 2.31621 0.00063 0.00000 0.00233 0.00233 2.31854 R22 2.57436 0.00023 0.00000 0.00360 0.00360 2.57796 R23 2.70999 -0.00013 0.00000 -0.00214 -0.00214 2.70784 R24 2.06135 0.00002 0.00000 0.00029 0.00029 2.06164 R25 2.06576 0.00001 0.00000 0.00039 0.00039 2.06615 R26 2.06884 -0.00002 0.00000 -0.00001 -0.00001 2.06883 R27 2.66447 -0.00014 0.00000 -0.00047 -0.00046 2.66401 R28 2.66506 -0.00039 0.00000 0.00052 0.00052 2.66559 R29 2.62784 -0.00022 0.00000 -0.00085 -0.00085 2.62700 R30 2.05043 -0.00007 0.00000 -0.00112 -0.00112 2.04930 R31 2.64066 0.00027 0.00000 0.00098 0.00098 2.64163 R32 2.05286 -0.00005 0.00000 -0.00066 -0.00066 2.05220 R33 2.64070 0.00013 0.00000 0.00133 0.00133 2.64203 R34 2.05372 -0.00001 0.00000 -0.00015 -0.00015 2.05357 R35 2.62976 -0.00028 0.00000 -0.00220 -0.00220 2.62756 R36 2.05338 -0.00004 0.00000 -0.00020 -0.00020 2.05318 R37 2.05129 0.00031 0.00000 0.00257 0.00257 2.05386 R38 2.64531 0.00057 0.00000 0.00417 0.00418 2.64949 R39 2.65958 0.00009 0.00000 0.00064 0.00064 2.66022 R40 2.63868 -0.00003 0.00000 -0.00112 -0.00111 2.63757 R41 2.04534 0.00009 0.00000 0.00162 0.00162 2.04696 R42 2.63375 0.00017 0.00000 0.00114 0.00114 2.63489 R43 2.05315 0.00003 0.00000 0.00016 0.00016 2.05331 R44 2.63798 -0.00010 0.00000 -0.00009 -0.00010 2.63789 R45 2.05403 -0.00002 0.00000 0.00001 0.00001 2.05405 R46 2.63311 -0.00003 0.00000 -0.00023 -0.00024 2.63287 R47 2.05429 0.00003 0.00000 0.00008 0.00008 2.05437 R48 2.05502 0.00023 0.00000 0.00025 0.00025 2.05527 A1 1.69934 -0.00023 0.00000 -0.00517 -0.00468 1.69466 A2 1.91173 0.00064 0.00000 -0.00038 -0.00045 1.91128 A3 2.27879 -0.00100 0.00000 0.01432 0.01421 2.29300 A4 1.71958 -0.00018 0.00000 -0.00854 -0.00853 1.71105 A5 1.85485 0.00145 0.00000 0.00261 0.00215 1.85700 A6 1.90256 -0.00033 0.00000 -0.00856 -0.00849 1.89407 A7 2.27336 -0.00010 0.00000 0.01860 0.01892 2.29228 A8 1.96382 0.00046 0.00000 -0.00835 -0.00853 1.95529 A9 1.97824 -0.00032 0.00000 -0.01012 -0.01028 1.96796 A10 2.29997 0.00007 0.00000 0.00480 0.00595 2.30591 A11 1.96465 0.00071 0.00000 0.00757 0.00682 1.97148 A12 1.99421 -0.00077 0.00000 -0.00848 -0.00909 1.98512 A13 1.32859 0.00113 0.00000 -0.03243 -0.03329 1.29530 A14 1.99748 -0.00035 0.00000 0.00032 -0.00119 1.99630 A15 2.28571 -0.00031 0.00000 0.00121 0.00118 2.28690 A16 1.73512 0.00001 0.00000 -0.02095 -0.02024 1.71488 A17 1.84498 -0.00124 0.00000 -0.00963 -0.00952 1.83546 A18 1.98045 0.00066 0.00000 0.01173 0.01103 1.99149 A19 1.79836 -0.00085 0.00000 -0.04544 -0.04410 1.75426 A20 1.45490 0.00032 0.00000 -0.01362 -0.01038 1.44453 A21 3.01971 0.00060 0.00000 0.05768 0.05523 3.07494 A22 2.07647 0.00026 0.00000 0.01252 0.01140 2.08787 A23 1.83017 0.00234 0.00000 0.00324 0.00313 1.83330 A24 2.37046 -0.00256 0.00000 -0.00987 -0.01005 2.36041 A25 2.19785 -0.00076 0.00000 0.00901 0.00900 2.20685 A26 1.92818 0.00049 0.00000 0.00307 0.00305 1.93124 A27 2.15668 0.00029 0.00000 -0.01178 -0.01179 2.14489 A28 2.00083 0.00224 0.00000 0.00610 0.00610 2.00693 A29 1.83598 0.00029 0.00000 0.00334 0.00333 1.83932 A30 1.92939 0.00010 0.00000 0.00016 0.00016 1.92955 A31 1.92952 0.00020 0.00000 0.00138 0.00138 1.93090 A32 1.93172 -0.00017 0.00000 -0.00079 -0.00079 1.93093 A33 1.93273 -0.00021 0.00000 -0.00192 -0.00192 1.93081 A34 1.90407 -0.00020 0.00000 -0.00200 -0.00200 1.90207 A35 2.17337 -0.00046 0.00000 -0.00075 -0.00075 2.17262 A36 1.95478 -0.00017 0.00000 -0.00036 -0.00036 1.95442 A37 2.15504 0.00063 0.00000 0.00111 0.00111 2.15615 A38 2.00373 -0.00008 0.00000 -0.00281 -0.00281 2.00092 A39 1.83920 -0.00009 0.00000 -0.00082 -0.00083 1.83837 A40 1.93692 -0.00002 0.00000 0.00052 0.00052 1.93744 A41 1.93642 0.00014 0.00000 0.00239 0.00239 1.93882 A42 1.92995 -0.00001 0.00000 -0.00092 -0.00092 1.92903 A43 1.92321 0.00001 0.00000 0.00043 0.00043 1.92364 A44 1.89804 -0.00004 0.00000 -0.00154 -0.00154 1.89650 A45 2.11740 0.00031 0.00000 0.00884 0.00884 2.12624 A46 2.09370 -0.00094 0.00000 -0.01211 -0.01212 2.08158 A47 2.06607 0.00065 0.00000 0.00399 0.00399 2.07006 A48 2.10719 -0.00037 0.00000 -0.00336 -0.00339 2.10380 A49 2.07891 0.00017 0.00000 0.00076 0.00072 2.07963 A50 2.09674 0.00020 0.00000 0.00222 0.00218 2.09892 A51 2.09761 -0.00006 0.00000 0.00035 0.00036 2.09796 A52 2.08897 -0.00002 0.00000 -0.00066 -0.00066 2.08831 A53 2.09661 0.00008 0.00000 0.00031 0.00030 2.09691 A54 2.09143 0.00011 0.00000 0.00180 0.00180 2.09323 A55 2.09576 -0.00003 0.00000 -0.00047 -0.00048 2.09528 A56 2.09593 -0.00008 0.00000 -0.00128 -0.00128 2.09465 A57 2.09688 -0.00007 0.00000 -0.00176 -0.00177 2.09512 A58 2.09665 0.00010 0.00000 0.00108 0.00108 2.09773 A59 2.08962 -0.00003 0.00000 0.00067 0.00067 2.09030 A60 2.10677 -0.00025 0.00000 -0.00097 -0.00097 2.10580 A61 2.08335 0.00008 0.00000 -0.00087 -0.00088 2.08248 A62 2.09248 0.00016 0.00000 0.00175 0.00175 2.09423 A63 2.21673 0.00172 0.00000 0.00538 0.00534 2.22207 A64 2.00457 -0.00148 0.00000 -0.00516 -0.00519 1.99938 A65 2.05979 -0.00024 0.00000 -0.00118 -0.00123 2.05856 A66 2.10526 -0.00007 0.00000 -0.00064 -0.00070 2.10457 A67 2.10618 0.00049 0.00000 0.00658 0.00651 2.11269 A68 2.07174 -0.00042 0.00000 -0.00597 -0.00604 2.06570 A69 2.10838 0.00009 0.00000 0.00057 0.00058 2.10896 A70 2.07741 -0.00009 0.00000 -0.00116 -0.00116 2.07625 A71 2.09740 -0.00000 0.00000 0.00059 0.00059 2.09798 A72 2.08088 0.00004 0.00000 0.00039 0.00038 2.08126 A73 2.10151 0.00001 0.00000 0.00013 0.00013 2.10164 A74 2.10077 -0.00005 0.00000 -0.00058 -0.00059 2.10018 A75 2.09389 -0.00008 0.00000 -0.00060 -0.00064 2.09326 A76 2.10088 0.00003 0.00000 0.00027 0.00027 2.10115 A77 2.08836 0.00005 0.00000 0.00023 0.00023 2.08858 A78 2.11793 0.00026 0.00000 0.00107 0.00104 2.11897 A79 2.08054 -0.00017 0.00000 -0.00062 -0.00060 2.07993 A80 2.08471 -0.00009 0.00000 -0.00047 -0.00046 2.08425 D1 1.13125 0.00032 0.00000 0.02589 0.02555 1.15680 D2 -1.59038 0.00026 0.00000 0.02911 0.02900 -1.56138 D3 2.90795 0.00017 0.00000 0.01457 0.01444 2.92239 D4 0.18633 0.00010 0.00000 0.01778 0.01788 0.20421 D5 -0.94320 -0.00093 0.00000 0.01864 0.01845 -0.92475 D6 2.61836 -0.00099 0.00000 0.02186 0.02190 2.64025 D7 -1.12957 0.00043 0.00000 -0.02719 -0.02757 -1.15714 D8 1.91197 0.00056 0.00000 0.02020 0.02061 1.93258 D9 -3.06894 -0.00015 0.00000 -0.02403 -0.02451 -3.09345 D10 -0.02740 -0.00002 0.00000 0.02335 0.02367 -0.00374 D11 1.24622 -0.00014 0.00000 -0.01229 -0.01273 1.23349 D12 -1.99542 -0.00001 0.00000 0.03510 0.03544 -1.95998 D13 1.57293 0.00006 0.00000 -0.09231 -0.09215 1.48078 D14 -1.64025 0.00014 0.00000 -0.10883 -0.10868 -1.74893 D15 -0.43761 -0.00044 0.00000 -0.09776 -0.09789 -0.53551 D16 2.63239 -0.00036 0.00000 -0.11428 -0.11443 2.51797 D17 -2.27548 -0.00074 0.00000 -0.08585 -0.08586 -2.36134 D18 0.79453 -0.00065 0.00000 -0.10237 -0.10239 0.69214 D19 0.33789 -0.00032 0.00000 0.04226 0.04239 0.38028 D20 -2.54978 -0.00028 0.00000 0.02345 0.02387 -2.52591 D21 3.05678 -0.00011 0.00000 0.03943 0.03932 3.09610 D22 0.16911 -0.00007 0.00000 0.02062 0.02080 0.18991 D23 -1.03388 0.00036 0.00000 -0.02640 -0.02527 -1.05916 D24 -2.67752 -0.00022 0.00000 0.01132 0.01185 -2.66567 D25 0.69240 -0.00030 0.00000 -0.06657 -0.06616 0.62624 D26 1.85044 0.00050 0.00000 -0.00549 -0.00482 1.84562 D27 0.20680 -0.00009 0.00000 0.03223 0.03230 0.23910 D28 -2.70647 -0.00017 0.00000 -0.04567 -0.04571 -2.75217 D29 0.59347 0.00049 0.00000 -0.00325 -0.00513 0.58834 D30 -2.59771 0.00077 0.00000 0.00595 0.00980 -2.58791 D31 2.56616 0.00021 0.00000 -0.00121 -0.00375 2.56241 D32 -0.62503 0.00049 0.00000 0.00799 0.01119 -0.61384 D33 -1.66143 0.00053 0.00000 -0.00013 -0.00280 -1.66423 D34 1.43057 0.00080 0.00000 0.00907 0.01213 1.44271 D35 0.43380 -0.00019 0.00000 0.00566 0.00614 0.43994 D36 -2.82729 -0.00004 0.00000 0.01308 0.01354 -2.81374 D37 1.91873 0.00021 0.00000 -0.04572 -0.04620 1.87253 D38 -1.34236 0.00036 0.00000 -0.03830 -0.03880 -1.38116 D39 -2.48121 -0.00016 0.00000 -0.07048 -0.07045 -2.55166 D40 0.54088 -0.00001 0.00000 -0.06306 -0.06304 0.47784 D41 0.35487 0.00060 0.00000 0.02881 0.02958 0.38446 D42 -2.64775 -0.00005 0.00000 -0.03875 -0.03821 -2.68595 D43 -2.36974 0.00032 0.00000 0.15460 0.15491 -2.21483 D44 0.91082 -0.00032 0.00000 0.08704 0.08712 0.99794 D45 -1.61190 -0.00046 0.00000 -0.02246 -0.02231 -1.63421 D46 1.53059 -0.00027 0.00000 -0.02473 -0.02458 1.50601 D47 1.12121 -0.00026 0.00000 -0.15062 -0.15077 0.97043 D48 -2.01949 -0.00007 0.00000 -0.15290 -0.15305 -2.17254 D49 -0.43139 0.00018 0.00000 0.21698 0.21708 -0.21431 D50 2.74234 -0.00039 0.00000 0.20673 0.20679 2.94913 D51 2.58449 0.00070 0.00000 0.27879 0.27874 2.86323 D52 -0.52497 0.00013 0.00000 0.26855 0.26844 -0.25653 D53 3.10856 0.00030 0.00000 0.01489 0.01484 3.12340 D54 -0.00181 -0.00023 0.00000 0.00449 0.00454 0.00273 D55 3.11537 0.00004 0.00000 0.00875 0.00875 3.12412 D56 -1.08197 0.00006 0.00000 0.00984 0.00985 -1.07212 D57 1.02825 0.00001 0.00000 0.00835 0.00835 1.03660 D58 3.11113 -0.00005 0.00000 -0.00876 -0.00876 3.10237 D59 -0.02958 0.00014 0.00000 -0.01101 -0.01101 -0.04058 D60 -3.05446 -0.00002 0.00000 -0.01898 -0.01898 -3.07344 D61 -0.96483 -0.00010 0.00000 -0.02030 -0.02030 -0.98513 D62 1.14743 -0.00006 0.00000 -0.02028 -0.02028 1.12716 D63 3.03758 -0.00004 0.00000 -0.00108 -0.00103 3.03656 D64 -0.07572 0.00000 0.00000 0.01455 0.01458 -0.06113 D65 0.01365 -0.00008 0.00000 -0.00730 -0.00731 0.00634 D66 -3.09965 -0.00003 0.00000 0.00833 0.00830 -3.09135 D67 -3.05662 -0.00005 0.00000 -0.00363 -0.00359 -3.06021 D68 0.12163 -0.00007 0.00000 -0.00062 -0.00059 0.12104 D69 -0.03104 0.00007 0.00000 0.00395 0.00395 -0.02708 D70 -3.13597 0.00005 0.00000 0.00696 0.00695 -3.12902 D71 0.00687 0.00003 0.00000 0.00482 0.00483 0.01169 D72 -3.13353 0.00002 0.00000 0.00591 0.00591 -3.12762 D73 3.11988 -0.00001 0.00000 -0.01099 -0.01098 3.10890 D74 -0.02052 -0.00002 0.00000 -0.00990 -0.00990 -0.03041 D75 -0.01049 0.00002 0.00000 0.00113 0.00112 -0.00936 D76 -3.13932 -0.00004 0.00000 -0.00295 -0.00296 3.14091 D77 3.12991 0.00003 0.00000 0.00004 0.00003 3.12994 D78 0.00107 -0.00003 0.00000 -0.00404 -0.00404 -0.00297 D79 -0.00684 -0.00003 0.00000 -0.00446 -0.00446 -0.01130 D80 -3.14007 -0.00003 0.00000 -0.00348 -0.00347 3.13964 D81 3.12200 0.00003 0.00000 -0.00037 -0.00038 3.12162 D82 -0.01123 0.00003 0.00000 0.00061 0.00061 -0.01063 D83 0.02792 -0.00003 0.00000 0.00179 0.00180 0.02972 D84 3.13266 -0.00001 0.00000 -0.00129 -0.00127 3.13139 D85 -3.12200 -0.00003 0.00000 0.00082 0.00082 -3.12118 D86 -0.01726 -0.00001 0.00000 -0.00226 -0.00225 -0.01951 D87 3.08186 -0.00000 0.00000 -0.00416 -0.00423 3.07764 D88 -0.05783 -0.00003 0.00000 0.01737 0.01739 -0.04044 D89 0.01385 -0.00005 0.00000 0.01295 0.01293 0.02678 D90 -3.12584 -0.00007 0.00000 0.03448 0.03455 -3.09130 D91 -3.10150 -0.00012 0.00000 -0.00609 -0.00613 -3.10763 D92 0.04506 -0.00019 0.00000 -0.00302 -0.00306 0.04200 D93 -0.02465 0.00005 0.00000 -0.02072 -0.02070 -0.04535 D94 3.12191 -0.00002 0.00000 -0.01765 -0.01763 3.10428 D95 0.00036 0.00001 0.00000 0.00165 0.00163 0.00200 D96 3.14116 -0.00001 0.00000 0.00187 0.00185 -3.14018 D97 3.14010 0.00004 0.00000 -0.01945 -0.01940 3.12070 D98 -0.00230 0.00001 0.00000 -0.01923 -0.01918 -0.02148 D99 -0.00440 0.00003 0.00000 -0.00900 -0.00898 -0.01339 D100 -3.13921 0.00003 0.00000 -0.00027 -0.00026 -3.13947 D101 3.13800 0.00005 0.00000 -0.00922 -0.00920 3.12880 D102 0.00319 0.00005 0.00000 -0.00048 -0.00047 0.00272 D103 -0.00617 -0.00003 0.00000 0.00137 0.00138 -0.00480 D104 -3.13623 0.00005 0.00000 0.01116 0.01115 -3.12508 D105 3.12864 -0.00003 0.00000 -0.00735 -0.00734 3.12130 D106 -0.00142 0.00005 0.00000 0.00243 0.00243 0.00101 D107 0.02108 -0.00001 0.00000 0.01376 0.01374 0.03482 D108 -3.12550 0.00006 0.00000 0.01068 0.01066 -3.11483 D109 -3.13197 -0.00008 0.00000 0.00404 0.00404 -3.12792 D110 0.00464 -0.00001 0.00000 0.00097 0.00096 0.00561 Item Value Threshold Converged? Maximum Force 0.006270 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.520775 0.001800 NO RMS Displacement 0.101493 0.001200 NO Predicted change in Energy=-1.093106D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.307920 -0.145892 -0.307631 2 6 0 0.199644 -0.590745 1.039069 3 6 0 1.151901 -0.654762 2.079382 4 6 0 2.326214 0.004171 2.284767 5 6 0 2.696837 -1.604251 -0.474219 6 6 0 1.527239 -1.550719 -0.929609 7 6 0 0.715600 -2.384627 -1.852796 8 8 0 -0.492215 -2.346003 -1.988014 9 8 0 1.500574 -3.242359 -2.532375 10 6 0 0.803862 -4.115285 -3.440379 11 1 0 1.578762 -4.719751 -3.912375 12 1 0 0.097835 -4.749371 -2.897551 13 1 0 0.257992 -3.535683 -4.189344 14 6 0 4.042194 -1.664386 -0.051289 15 8 0 4.909143 -0.859339 -0.376301 16 8 0 4.272149 -2.729157 0.769944 17 6 0 5.633395 -2.874149 1.193351 18 1 0 5.657980 -3.797178 1.774415 19 1 0 6.305818 -2.944079 0.334053 20 1 0 5.945062 -2.027928 1.814088 21 1 0 3.051212 -0.545126 2.884696 22 6 0 2.716976 1.364950 1.985073 23 6 0 1.770195 2.404041 1.879066 24 6 0 2.182605 3.721304 1.714007 25 6 0 3.544389 4.027518 1.637327 26 6 0 4.495502 3.007754 1.738088 27 6 0 4.087910 1.692006 1.927871 28 1 0 4.827598 0.898660 1.996570 29 1 0 5.554969 3.240786 1.677234 30 1 0 3.863976 5.058037 1.507642 31 1 0 1.441220 4.512003 1.647022 32 1 0 0.715392 2.168859 1.969066 33 1 0 1.014058 -1.519752 2.729815 34 1 0 -0.616681 -1.300239 1.170713 35 1 0 -0.574614 -0.453405 -0.863746 36 6 0 0.816254 1.149426 -0.892837 37 6 0 2.145003 1.484528 -1.189281 38 6 0 2.450953 2.700980 -1.801439 39 6 0 1.444946 3.609153 -2.129025 40 6 0 0.115924 3.283760 -1.852642 41 6 0 -0.191800 2.060356 -1.261250 42 1 0 -1.231979 1.804830 -1.072543 43 1 0 -0.684418 3.971424 -2.114191 44 1 0 1.690738 4.553705 -2.607435 45 1 0 3.489573 2.933197 -2.020462 46 1 0 2.955860 0.800508 -0.970286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422399 0.000000 3 C 2.582457 1.411786 0.000000 4 C 3.288854 2.535348 1.362127 0.000000 5 C 2.803834 3.090826 3.131970 3.215025 0.000000 6 C 1.961412 2.561201 3.161904 3.658996 1.256265 7 C 2.750577 3.441962 4.317964 5.041811 2.536682 8 O 2.881734 3.566908 4.701821 5.632364 3.607190 9 O 3.994999 4.634510 5.299578 5.867409 2.889714 10 C 5.080960 5.731746 6.524117 7.215592 4.322817 11 H 5.960655 6.592985 7.253102 7.828071 4.772562 12 H 5.286194 5.727260 6.530446 7.376873 4.745432 13 H 5.153724 6.001030 6.956702 7.663042 4.845673 14 C 4.039349 4.136034 3.729999 3.344522 1.411550 15 O 4.656713 4.924916 4.493228 3.807683 2.336404 16 O 4.852787 4.607659 3.969092 3.681362 2.301079 17 C 6.169037 5.896048 5.078830 4.518114 3.607881 18 H 6.803672 6.373019 5.502048 5.080490 4.316672 19 H 6.649541 6.581837 5.903389 5.323035 3.933597 20 H 6.310398 5.972937 4.993032 4.176964 3.995850 21 H 4.228001 3.397037 2.065899 1.089617 3.539724 22 C 3.652764 3.325150 2.556871 1.447145 3.855474 23 C 3.663612 3.484390 3.127090 2.496623 4.739517 24 C 4.749386 4.793897 4.510633 3.763438 5.780511 25 C 5.628050 5.733550 5.276663 4.253287 6.074027 26 C 5.627281 5.647320 4.970933 3.745154 5.422186 27 C 4.760637 4.595599 3.761706 2.465712 4.309343 28 H 5.179568 4.955108 3.991332 2.672094 4.112118 29 H 6.552923 6.615693 5.892710 4.611901 6.022629 30 H 6.559088 6.749491 6.349671 5.339494 7.048126 31 H 5.176971 5.286696 5.192890 4.637939 6.594301 32 H 3.272225 2.957416 2.859291 2.716669 4.912446 33 H 3.407669 2.094026 1.090996 2.059651 3.620044 34 H 2.091150 1.089541 2.090503 3.406353 3.711823 35 H 1.087518 2.058894 3.418099 4.305498 3.489780 36 C 1.509542 2.672202 3.493113 3.699832 3.360740 37 C 2.609684 3.613409 4.030753 3.780648 3.218135 38 C 3.863771 4.896155 5.292382 4.897491 4.511872 39 C 4.325582 5.406176 5.998127 5.766635 5.611167 40 C 3.766488 4.835369 5.660920 5.723569 5.696825 41 C 2.454921 3.531718 4.509680 4.810668 4.732122 42 H 2.600326 3.499605 4.654794 5.212930 5.235974 43 H 4.604420 5.615871 6.508434 6.644835 6.723879 44 H 5.411792 6.479639 7.027427 6.710866 6.594185 45 H 4.747367 5.709863 5.928481 5.335503 4.858779 46 H 2.889008 3.683723 3.830476 3.409688 2.469016 6 7 8 9 10 6 C 0.000000 7 C 1.485407 0.000000 8 O 2.414725 1.215974 0.000000 9 O 2.330497 1.346743 2.251886 0.000000 10 C 3.661180 2.350189 2.630502 1.439402 0.000000 11 H 4.352277 3.231055 3.691448 2.023166 1.090242 12 H 4.018379 2.658037 2.636588 2.090960 1.093253 13 H 4.022057 2.644578 2.612279 2.091793 1.093098 14 C 2.666339 3.851026 4.977587 3.886594 5.289577 15 O 3.495916 4.700249 5.829448 4.684632 6.069851 16 O 3.436819 4.432438 5.518361 4.341695 5.628249 17 C 4.808216 5.805459 6.922653 5.576452 6.807074 18 H 5.424144 6.291191 7.354365 6.011679 7.131461 19 H 5.135475 6.028750 7.208533 5.603191 6.774185 20 H 5.222333 6.396917 7.483027 6.334039 7.641886 21 H 4.228786 5.593093 6.288271 6.246936 7.602842 22 C 4.290917 5.726610 6.313121 6.566145 7.945345 23 C 4.856728 6.162005 6.529604 7.170449 8.469469 24 C 5.934007 7.221951 7.594198 8.184713 9.480546 25 C 6.463342 7.829343 8.370129 8.626396 9.979922 26 C 6.058619 7.500658 8.211204 8.140661 9.548948 27 C 5.023693 6.502680 7.253773 7.136950 8.563160 28 H 5.045230 6.519672 7.396294 6.980578 8.419650 29 H 6.780617 8.217413 9.011920 8.728694 10.142720 30 H 7.421334 8.752032 9.274472 9.529113 10.862645 31 H 6.588098 7.767803 7.998994 8.809144 10.035835 32 H 4.785047 5.944818 6.123788 7.082426 8.292188 33 H 3.695362 4.673052 5.020903 5.558302 6.697184 34 H 3.011725 3.477424 3.329665 4.686945 5.586107 35 H 2.371966 2.524379 2.202883 3.856033 4.684933 36 C 2.792425 3.663493 3.889669 4.737526 5.848701 37 C 3.108342 4.177775 4.718672 4.956073 6.182557 38 C 4.437373 5.373777 5.845433 6.063066 7.201423 39 C 5.298080 6.044307 6.263893 6.863600 7.861144 40 C 5.120155 5.700019 5.664132 6.705932 7.598686 41 C 4.013097 4.575060 4.475984 5.709525 6.624084 42 H 4.346657 4.685446 4.314482 5.922168 6.693210 43 H 6.065371 6.513659 6.321610 7.549022 8.328782 44 H 6.332917 7.047044 7.263260 7.798745 8.753956 45 H 5.014601 6.000191 6.612537 6.508123 7.675305 46 H 2.751523 3.992827 4.777606 4.571953 5.907408 11 12 13 14 15 11 H 0.000000 12 H 1.795519 0.000000 13 H 1.795317 1.779725 0.000000 14 C 5.505609 5.759887 5.911466 0.000000 15 O 6.204679 6.681148 6.582957 1.226921 0.000000 16 O 5.756815 5.912418 6.431056 1.364199 2.283825 17 C 6.776042 7.134028 7.635837 2.354692 2.654771 18 H 7.059090 7.324558 8.049514 3.239253 3.717154 19 H 6.597744 7.227821 7.575442 2.628706 2.607958 20 H 7.687839 7.987231 8.405789 2.689368 2.690080 21 H 8.111460 7.735147 8.172366 3.294663 3.766264 22 C 8.549795 8.251353 8.257495 3.883278 3.915245 23 C 9.182911 8.762657 8.625119 5.043843 5.058589 24 C 10.162294 9.867374 9.550788 5.964898 5.725879 25 C 10.544079 10.463156 10.097154 5.957937 5.458812 26 C 10.007469 10.049956 9.793238 5.023570 4.426754 27 C 9.028562 8.983136 8.911640 3.896734 3.534543 28 H 8.777079 8.844396 8.877513 3.373395 2.954273 29 H 10.508288 10.702877 10.411304 5.416364 4.630888 30 H 11.410694 11.391874 10.922948 6.903116 6.297377 31 H 10.777342 10.403407 10.011416 6.913546 6.706090 32 H 9.098885 8.480993 8.406963 5.462894 5.679637 33 H 7.394429 6.552645 7.246405 4.114009 5.025514 34 H 6.507750 5.381246 5.873029 4.830219 5.755205 35 H 5.668586 4.800403 4.610126 4.841640 5.520324 36 C 6.644265 6.271428 5.755767 4.362618 4.588430 37 C 6.799188 6.780161 6.145218 3.848379 3.714178 38 C 7.764278 7.889636 7.029020 4.965027 4.555172 39 C 8.518737 8.501192 7.530103 6.234813 5.919470 40 C 8.392769 8.100824 7.210073 6.568456 6.505367 41 C 7.492209 7.009547 6.331800 5.767531 5.943683 42 H 7.650821 6.932288 6.360467 6.394945 6.730225 43 H 9.159256 8.790782 7.845447 7.639292 7.592395 44 H 9.365489 9.442920 8.366205 7.122351 6.681103 45 H 8.111606 8.443638 7.549409 5.031978 4.370558 46 H 6.405118 6.533285 6.036835 2.846116 2.631202 16 17 18 19 20 16 O 0.000000 17 C 1.432929 0.000000 18 H 2.017464 1.090973 0.000000 19 H 2.090933 1.093360 1.795025 0.000000 20 H 2.092987 1.094778 1.792829 1.777633 0.000000 21 H 3.276104 3.866867 4.313213 4.780504 3.423343 22 C 4.544976 5.205985 5.944867 5.845800 4.686299 23 C 5.817185 6.576762 7.319900 7.180621 6.089013 24 C 6.845867 7.461838 8.283082 7.958171 6.871664 25 C 6.850887 7.224546 8.106290 7.610991 6.516357 26 C 5.822314 6.015673 6.903606 6.377529 5.240715 27 C 4.573994 4.876250 5.711376 5.380767 4.159311 28 H 3.869650 3.940629 4.773865 4.440241 3.137984 29 H 6.173250 6.134551 7.039389 6.373419 5.284908 30 H 7.832700 8.133215 9.039051 8.448300 7.391599 31 H 7.824182 8.505021 9.318787 8.998964 7.942494 32 H 6.170816 7.086636 7.749882 7.750372 6.707197 33 H 3.989851 5.053057 5.259798 5.980895 5.040992 34 H 5.109118 6.445243 6.780158 7.164022 6.633245 35 H 5.598134 6.973595 7.548903 7.414750 7.221918 36 C 5.454490 6.614090 7.417914 6.956821 6.612692 37 C 5.110622 6.069916 7.001494 6.264622 5.983144 38 C 6.278149 7.083697 8.080706 7.161495 6.902420 39 C 7.521387 8.403242 9.372312 8.522891 8.220454 40 C 7.765780 8.811379 9.695855 9.048889 8.696999 41 C 6.855073 8.019183 8.817363 8.355142 7.989546 42 H 7.365271 8.611648 9.325192 9.019370 8.633226 43 H 8.819500 9.885164 10.756321 10.133187 9.765941 44 H 8.432701 9.228409 10.231171 9.282676 8.998168 45 H 6.360900 6.974943 8.025025 6.929456 6.733941 46 H 4.149644 5.035238 5.997795 5.190901 4.968714 21 22 23 24 25 21 H 0.000000 22 C 2.137621 0.000000 23 C 3.368958 1.409731 0.000000 24 C 4.508593 2.431344 1.390147 0.000000 25 C 4.765315 2.809771 2.416999 1.397892 0.000000 26 C 4.002954 2.433714 2.794931 2.420583 1.398101 27 C 2.644809 1.410567 2.425114 2.791769 2.415460 28 H 2.455368 2.161547 3.409940 3.878550 3.400799 29 H 4.696796 3.415807 3.881416 3.406624 2.159392 30 H 5.826860 3.896466 3.400819 2.157881 1.086703 31 H 5.449629 3.412591 2.146060 1.085976 2.158273 32 H 3.695964 2.157050 1.084445 2.151245 3.401160 33 H 2.263599 3.431628 4.085543 5.464983 6.194216 34 H 4.118420 4.345076 4.463254 5.774692 6.776226 35 H 5.215923 4.717706 4.602842 5.628079 6.580291 36 C 4.704923 3.455656 3.188654 3.908595 4.704027 37 C 4.640905 3.227688 3.225018 3.665196 4.051517 38 C 5.732136 4.024104 3.754694 3.670345 3.844531 39 C 6.706379 4.855955 4.197961 3.914794 4.332216 40 C 6.761557 5.017505 4.175664 4.145311 4.948478 41 C 5.873205 4.413975 3.718754 4.153156 5.121581 42 H 6.287111 5.013657 4.252541 4.805947 5.924309 43 H 7.703443 5.930190 4.942461 4.789309 5.653304 44 H 7.616592 5.684404 4.975547 4.428282 4.661641 45 H 6.029218 4.370425 4.294484 4.034295 3.818372 46 H 4.084202 3.018245 3.477920 4.041584 4.190419 26 27 28 29 30 26 C 0.000000 27 C 1.390447 0.000000 28 H 2.150670 1.086856 0.000000 29 H 1.086498 2.147976 2.473176 0.000000 30 H 2.157681 3.399544 4.297445 2.488096 0.000000 31 H 3.405832 3.877657 4.964472 4.305791 2.487434 32 H 3.878959 3.406312 4.303998 4.965451 4.298121 33 H 5.796748 4.517418 4.574872 6.662621 7.272073 34 H 6.709332 5.626722 5.929366 7.678981 7.785724 35 H 6.667476 5.842521 6.260462 7.594434 7.463281 36 C 4.889992 4.353679 4.949994 5.782256 5.507101 37 C 4.051487 3.678936 4.205853 4.788446 4.795647 38 C 4.099090 4.195880 4.829252 4.693344 4.301439 39 C 4.962069 5.207601 5.984115 5.613875 4.601773 40 C 5.670116 5.709871 6.534907 6.484218 5.337365 41 C 5.644855 5.349962 6.095678 6.561514 5.753449 42 H 6.492358 6.108718 6.852669 7.462300 6.573392 43 H 6.526889 6.656510 7.531438 7.337485 5.914921 44 H 5.398169 5.874074 6.663040 5.917299 4.680937 45 H 3.891548 4.181853 4.697467 4.246579 4.135534 46 H 3.818078 3.236606 3.509312 4.440686 5.009128 31 32 33 34 35 31 H 0.000000 32 H 2.474037 0.000000 33 H 6.143043 3.778067 0.000000 34 H 6.184173 3.800846 2.266782 0.000000 35 H 5.918009 4.070038 4.071199 2.204069 0.000000 36 C 4.260093 3.039721 4.504137 3.508903 2.122363 37 C 4.207794 3.533730 5.065970 4.577270 3.355276 38 C 4.023835 4.184738 6.357005 5.852676 4.470287 39 C 3.882484 4.404661 7.078111 6.264240 4.709982 40 C 3.938609 4.025893 6.699201 5.539895 3.926979 41 C 4.139490 3.357039 5.495440 4.169960 2.573626 42 H 4.676625 3.629898 5.527699 3.879722 2.361218 43 H 4.353997 4.677787 7.516797 6.211732 4.599433 44 H 4.261972 5.251966 8.113631 7.339431 5.765711 45 H 4.487630 4.919006 6.965778 6.705737 5.415227 46 H 4.787445 3.941049 4.779639 4.664768 3.748052 36 37 38 39 40 36 C 0.000000 37 C 1.402052 0.000000 38 C 2.430045 1.395743 0.000000 39 C 2.823769 2.426361 1.394324 0.000000 40 C 2.442759 2.791853 2.407200 1.395911 0.000000 41 C 1.407726 2.407780 2.772426 2.414693 1.393254 42 H 2.158033 3.394147 3.859840 3.396714 2.147704 43 H 3.421607 3.878883 3.397409 2.160012 1.087123 44 H 3.910714 3.411358 2.158737 1.086954 2.159285 45 H 3.405880 2.144148 1.086567 2.156201 3.395963 46 H 2.169253 1.083204 2.134840 3.393232 3.874317 41 42 43 44 45 41 C 0.000000 42 H 1.087601 0.000000 43 H 2.149968 2.465560 0.000000 44 H 3.401905 4.295869 2.494736 0.000000 45 H 3.858855 4.946193 4.302197 2.491263 0.000000 46 H 3.402887 4.307797 4.961336 4.285707 2.436408 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.550222 1.405466 1.109765 2 6 0 -0.471856 0.586419 2.270041 3 6 0 -0.012883 -0.736744 2.448155 4 6 0 0.829154 -1.517953 1.715984 5 6 0 -1.624012 -0.807099 -0.236719 6 6 0 -1.904520 0.351382 0.160069 7 6 0 -3.124857 1.198255 0.164252 8 8 0 -3.305044 2.202273 0.826125 9 8 0 -4.057852 0.691011 -0.663962 10 6 0 -5.292623 1.429075 -0.713756 11 1 0 -5.917212 0.899686 -1.433662 12 1 0 -5.769127 1.446864 0.270027 13 1 0 -5.114215 2.456664 -1.041009 14 6 0 -1.337602 -2.082969 -0.768317 15 8 0 -0.601030 -2.286136 -1.728275 16 8 0 -1.977676 -3.075836 -0.085997 17 6 0 -1.766806 -4.392787 -0.609887 18 1 0 -2.394318 -5.048109 -0.004077 19 1 0 -2.058991 -4.447481 -1.662062 20 1 0 -0.716221 -4.687974 -0.522276 21 1 0 0.647574 -2.588021 1.812148 22 6 0 2.020110 -1.185830 0.963954 23 6 0 2.804876 -0.056759 1.274891 24 6 0 4.008989 0.169189 0.617954 25 6 0 4.447868 -0.716572 -0.370437 26 6 0 3.679482 -1.839451 -0.692013 27 6 0 2.486626 -2.082313 -0.020109 28 1 0 1.885202 -2.950292 -0.277319 29 1 0 4.015708 -2.529671 -1.460797 30 1 0 5.389243 -0.537188 -0.882840 31 1 0 4.608390 1.036602 0.878064 32 1 0 2.478169 0.612956 2.062776 33 1 0 -0.583512 -1.287907 3.197070 34 1 0 -1.185802 0.891340 3.034504 35 1 0 -1.160370 2.280044 1.323137 36 6 0 0.490406 1.785338 0.084336 37 6 0 0.869439 1.056852 -1.052058 38 6 0 1.799942 1.578419 -1.952185 39 6 0 2.373912 2.831449 -1.740966 40 6 0 1.996284 3.574610 -0.621290 41 6 0 1.051422 3.063601 0.265989 42 1 0 0.744802 3.660340 1.122005 43 1 0 2.420580 4.560181 -0.446764 44 1 0 3.096410 3.231915 -2.447432 45 1 0 2.073664 0.991849 -2.824906 46 1 0 0.434078 0.088254 -1.265624 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2661087 0.1822221 0.1352853 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2296.9652665383 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.47D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999980 -0.001583 -0.002944 -0.005320 Ang= -0.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12239060 A.U. after 14 cycles NFock= 14 Conv=0.70D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.000096513 -0.000989952 0.005635036 2 6 -0.002504474 0.000729918 -0.006310737 3 6 -0.008889114 -0.007253530 -0.001031550 4 6 0.011229111 0.002275360 0.001306833 5 6 -0.001637042 -0.003024200 -0.001236192 6 6 -0.002088555 0.000727367 -0.001234858 7 6 -0.002023694 -0.000413389 -0.000569559 8 8 0.000134425 0.000754115 0.001109261 9 8 0.001828162 -0.000875640 -0.001024413 10 6 0.000075996 0.000675872 0.000530190 11 1 0.000290446 0.000210359 0.000286371 12 1 -0.000001111 0.000016929 0.000063657 13 1 0.000036333 0.000123251 0.000047575 14 6 0.001906449 0.002464513 0.002471828 15 8 -0.000009863 -0.000817046 -0.000094059 16 8 -0.000080261 0.000493410 -0.001025993 17 6 0.000334608 -0.000123461 0.000405463 18 1 0.000085514 0.000011390 -0.000016179 19 1 -0.000023949 -0.000050402 -0.000028710 20 1 -0.000084458 0.000019662 -0.000056435 21 1 0.000535936 0.001136578 0.002075049 22 6 0.001948365 0.003190954 -0.000525394 23 6 0.000695031 0.000360386 0.001161281 24 6 0.000202957 0.000151375 0.000096564 25 6 -0.000049090 -0.000039657 -0.000236320 26 6 0.000051721 0.000427277 -0.000121540 27 6 0.000068344 0.000402838 -0.001040592 28 1 -0.000312255 0.000253022 0.000311663 29 1 -0.000006336 0.000138123 0.000018112 30 1 -0.000030222 0.000039966 0.000049471 31 1 -0.000038160 0.000202168 -0.000104028 32 1 -0.000386085 -0.000075459 -0.000422723 33 1 -0.001252676 -0.000580554 -0.000388043 34 1 -0.000321084 0.000328792 -0.000332345 35 1 -0.000263834 -0.000432181 0.000134098 36 6 0.000892724 -0.000795842 -0.001907226 37 6 -0.000463610 -0.000204389 0.000183565 38 6 0.000084479 0.000165338 0.000188445 39 6 -0.000073734 -0.000010675 -0.000002039 40 6 0.000084441 0.000157189 -0.000246506 41 6 0.000304375 0.000453229 0.000904228 42 1 -0.000018237 0.000021637 0.000088808 43 1 0.000036828 -0.000014860 -0.000020136 44 1 0.000030686 0.000010598 0.000072687 45 1 -0.000054365 0.000040885 -0.000082798 46 1 -0.000341232 -0.000281264 0.000918192 ------------------------------------------------------------------- Cartesian Forces: Max 0.011229111 RMS 0.001765585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015078429 RMS 0.001271253 Search for a saddle point. Step number 41 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01353 -0.00001 0.00182 0.00466 0.00962 Eigenvalues --- 0.01112 0.01191 0.01219 0.01464 0.01653 Eigenvalues --- 0.01740 0.01812 0.01900 0.02001 0.02106 Eigenvalues --- 0.02111 0.02122 0.02126 0.02138 0.02150 Eigenvalues --- 0.02151 0.02151 0.02158 0.02162 0.02163 Eigenvalues --- 0.02172 0.02187 0.02295 0.02302 0.02377 Eigenvalues --- 0.02504 0.02831 0.03953 0.04111 0.04837 Eigenvalues --- 0.05321 0.05540 0.06633 0.06882 0.07376 Eigenvalues --- 0.07821 0.08315 0.09313 0.10163 0.10173 Eigenvalues --- 0.10637 0.10644 0.13934 0.15440 0.15919 Eigenvalues --- 0.15986 0.15994 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16002 0.16003 Eigenvalues --- 0.16010 0.16016 0.16024 0.16033 0.16043 Eigenvalues --- 0.16103 0.17697 0.18422 0.20503 0.22000 Eigenvalues --- 0.22007 0.22021 0.22023 0.22835 0.23513 Eigenvalues --- 0.23720 0.24892 0.24916 0.25013 0.25065 Eigenvalues --- 0.25090 0.25926 0.28840 0.29996 0.31430 Eigenvalues --- 0.31519 0.32833 0.34346 0.34424 0.34443 Eigenvalues --- 0.34452 0.34455 0.34494 0.34539 0.34757 Eigenvalues --- 0.34767 0.34778 0.34780 0.34891 0.35004 Eigenvalues --- 0.35150 0.35155 0.35175 0.35182 0.35182 Eigenvalues --- 0.35188 0.35254 0.35467 0.36056 0.36806 Eigenvalues --- 0.37812 0.39801 0.40086 0.41591 0.41759 Eigenvalues --- 0.42037 0.42096 0.44974 0.45343 0.45710 Eigenvalues --- 0.45936 0.46395 0.46413 0.46466 0.46734 Eigenvalues --- 0.47748 0.54736 0.55217 0.59939 0.64923 Eigenvalues --- 0.96832 0.97829 Eigenvectors required to have negative eigenvalues: R2 R9 D43 D44 D5 1 -0.61178 -0.42040 0.23037 0.20286 -0.17861 D25 D6 D14 D47 D13 1 0.16013 -0.15665 0.15056 -0.14238 0.14215 RFO step: Lambda0=1.074718515D-05 Lambda=-1.77145044D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03394508 RMS(Int)= 0.01071599 Iteration 2 RMS(Cart)= 0.02535650 RMS(Int)= 0.00159476 Iteration 3 RMS(Cart)= 0.00204373 RMS(Int)= 0.00037603 Iteration 4 RMS(Cart)= 0.00006668 RMS(Int)= 0.00037462 Iteration 5 RMS(Cart)= 0.00000019 RMS(Int)= 0.00037462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68795 -0.00535 0.00000 -0.01999 -0.02009 2.66785 R2 3.70653 -0.00025 0.00000 -0.00018 -0.00004 3.70649 R3 2.05511 0.00027 0.00000 0.00080 0.00080 2.05591 R4 2.85262 -0.00027 0.00000 -0.00286 -0.00286 2.84976 R5 2.66789 0.00260 0.00000 0.00884 0.00892 2.67681 R6 2.05893 -0.00001 0.00000 0.00026 0.00026 2.05920 R7 2.57405 0.01508 0.00000 0.05521 0.05549 2.62953 R8 2.06168 0.00039 0.00000 0.00140 0.00140 2.06309 R9 6.07552 -0.00008 0.00000 0.16025 0.16010 6.23562 R10 2.05908 0.00093 0.00000 0.00281 0.00281 2.06189 R11 2.73471 0.00550 0.00000 0.01704 0.01704 2.75175 R12 2.37400 0.00184 0.00000 0.00336 0.00323 2.37723 R13 2.66744 0.00244 0.00000 0.00669 0.00669 2.67413 R14 2.80701 -0.00074 0.00000 -0.00260 -0.00260 2.80441 R15 2.29786 -0.00023 0.00000 0.00111 0.00111 2.29897 R16 2.54497 0.00125 0.00000 0.00154 0.00154 2.54651 R17 2.72008 -0.00140 0.00000 -0.00341 -0.00341 2.71667 R18 2.06026 -0.00003 0.00000 -0.00005 -0.00005 2.06021 R19 2.06595 0.00002 0.00000 -0.00017 -0.00017 2.06578 R20 2.06566 0.00001 0.00000 -0.00019 -0.00019 2.06547 R21 2.31854 -0.00052 0.00000 0.00022 0.00022 2.31877 R22 2.57796 -0.00067 0.00000 -0.00041 -0.00041 2.57755 R23 2.70784 0.00040 0.00000 0.00060 0.00060 2.70845 R24 2.06164 -0.00002 0.00000 0.00006 0.00006 2.06170 R25 2.06615 0.00001 0.00000 0.00022 0.00022 2.06637 R26 2.06883 -0.00004 0.00000 -0.00018 -0.00018 2.06865 R27 2.66401 0.00042 0.00000 0.00162 0.00162 2.66563 R28 2.66559 0.00042 0.00000 0.00120 0.00120 2.66679 R29 2.62700 0.00033 0.00000 0.00063 0.00064 2.62763 R30 2.04930 0.00036 0.00000 0.00147 0.00147 2.05077 R31 2.64163 -0.00037 0.00000 -0.00086 -0.00086 2.64077 R32 2.05220 0.00018 0.00000 0.00058 0.00058 2.05277 R33 2.64203 -0.00025 0.00000 -0.00024 -0.00024 2.64179 R34 2.05357 0.00002 0.00000 0.00005 0.00005 2.05362 R35 2.62756 0.00061 0.00000 0.00148 0.00147 2.62904 R36 2.05318 0.00002 0.00000 0.00002 0.00002 2.05321 R37 2.05386 -0.00038 0.00000 -0.00043 -0.00043 2.05343 R38 2.64949 -0.00112 0.00000 -0.00269 -0.00267 2.64683 R39 2.66022 -0.00009 0.00000 -0.00028 -0.00026 2.65996 R40 2.63757 0.00010 0.00000 -0.00048 -0.00048 2.63709 R41 2.04696 0.00011 0.00000 -0.00060 -0.00060 2.04636 R42 2.63489 0.00002 0.00000 0.00062 0.00061 2.63550 R43 2.05331 -0.00003 0.00000 -0.00020 -0.00020 2.05312 R44 2.63789 0.00000 0.00000 -0.00026 -0.00027 2.63761 R45 2.05405 -0.00002 0.00000 -0.00003 -0.00003 2.05402 R46 2.63287 0.00026 0.00000 0.00103 0.00103 2.63390 R47 2.05437 -0.00003 0.00000 -0.00013 -0.00013 2.05423 R48 2.05527 0.00003 0.00000 0.00028 0.00028 2.05555 A1 1.69466 0.00132 0.00000 -0.00327 -0.00339 1.69127 A2 1.91128 -0.00074 0.00000 -0.00090 -0.00084 1.91043 A3 2.29300 -0.00023 0.00000 0.00677 0.00670 2.29970 A4 1.71105 0.00014 0.00000 0.00273 0.00283 1.71388 A5 1.85700 -0.00167 0.00000 -0.00978 -0.00969 1.84731 A6 1.89407 0.00113 0.00000 0.00148 0.00142 1.89549 A7 2.29228 -0.00096 0.00000 -0.00141 -0.00143 2.29085 A8 1.95529 0.00003 0.00000 -0.00580 -0.00582 1.94947 A9 1.96796 0.00091 0.00000 0.00694 0.00693 1.97489 A10 2.30591 -0.00076 0.00000 0.00919 0.00991 2.31583 A11 1.97148 -0.00099 0.00000 -0.01278 -0.01320 1.95828 A12 1.98512 0.00178 0.00000 0.00522 0.00487 1.98999 A13 1.29530 -0.00125 0.00000 -0.03420 -0.03425 1.26105 A14 1.99630 0.00083 0.00000 0.00907 0.00881 2.00511 A15 2.28690 -0.00018 0.00000 -0.00236 -0.00241 2.28449 A16 1.71488 0.00122 0.00000 0.01531 0.01558 1.73045 A17 1.83546 0.00062 0.00000 -0.00303 -0.00327 1.83219 A18 1.99149 -0.00069 0.00000 -0.00297 -0.00307 1.98842 A19 1.75426 0.00189 0.00000 -0.01935 -0.01832 1.73594 A20 1.44453 -0.00204 0.00000 -0.02033 -0.01775 1.42678 A21 3.07494 0.00014 0.00000 0.04150 0.03995 3.11489 A22 2.08787 -0.00075 0.00000 -0.00025 -0.00184 2.08603 A23 1.83330 0.00084 0.00000 0.00696 0.00674 1.84004 A24 2.36041 -0.00008 0.00000 -0.00310 -0.00332 2.35709 A25 2.20685 -0.00052 0.00000 -0.00602 -0.00603 2.20082 A26 1.93124 -0.00195 0.00000 -0.00799 -0.00799 1.92325 A27 2.14489 0.00247 0.00000 0.01409 0.01408 2.15898 A28 2.00693 -0.00015 0.00000 0.00105 0.00105 2.00798 A29 1.83932 -0.00068 0.00000 -0.00553 -0.00553 1.83379 A30 1.92955 0.00006 0.00000 0.00071 0.00071 1.93026 A31 1.93090 -0.00007 0.00000 -0.00048 -0.00048 1.93042 A32 1.93093 0.00023 0.00000 0.00167 0.00167 1.93260 A33 1.93081 0.00029 0.00000 0.00211 0.00211 1.93292 A34 1.90207 0.00015 0.00000 0.00137 0.00137 1.90344 A35 2.17262 0.00040 0.00000 0.00298 0.00295 2.17557 A36 1.95442 0.00001 0.00000 -0.00030 -0.00032 1.95409 A37 2.15615 -0.00041 0.00000 -0.00266 -0.00269 2.15346 A38 2.00092 0.00025 0.00000 0.00073 0.00073 2.00165 A39 1.83837 0.00016 0.00000 0.00136 0.00136 1.83973 A40 1.93744 -0.00006 0.00000 -0.00049 -0.00049 1.93695 A41 1.93882 -0.00014 0.00000 -0.00022 -0.00022 1.93860 A42 1.92903 -0.00005 0.00000 -0.00074 -0.00074 1.92829 A43 1.92364 0.00003 0.00000 0.00065 0.00065 1.92429 A44 1.89650 0.00006 0.00000 -0.00052 -0.00052 1.89598 A45 2.12624 -0.00064 0.00000 -0.00364 -0.00365 2.12259 A46 2.08158 0.00164 0.00000 0.00769 0.00768 2.08925 A47 2.07006 -0.00100 0.00000 -0.00440 -0.00439 2.06567 A48 2.10380 0.00056 0.00000 0.00271 0.00269 2.10650 A49 2.07963 -0.00021 0.00000 -0.00067 -0.00071 2.07892 A50 2.09892 -0.00034 0.00000 -0.00146 -0.00151 2.09741 A51 2.09796 0.00008 0.00000 0.00002 0.00002 2.09798 A52 2.08831 0.00008 0.00000 0.00094 0.00093 2.08924 A53 2.09691 -0.00016 0.00000 -0.00095 -0.00096 2.09595 A54 2.09323 -0.00014 0.00000 -0.00065 -0.00065 2.09258 A55 2.09528 0.00003 0.00000 0.00014 0.00014 2.09542 A56 2.09465 0.00011 0.00000 0.00051 0.00051 2.09515 A57 2.09512 0.00009 0.00000 -0.00004 -0.00004 2.09507 A58 2.09773 -0.00018 0.00000 -0.00117 -0.00117 2.09656 A59 2.09030 0.00009 0.00000 0.00118 0.00118 2.09148 A60 2.10580 0.00040 0.00000 0.00231 0.00231 2.10811 A61 2.08248 -0.00029 0.00000 -0.00240 -0.00241 2.08007 A62 2.09423 -0.00011 0.00000 0.00021 0.00021 2.09444 A63 2.22207 -0.00193 0.00000 -0.00235 -0.00250 2.21957 A64 1.99938 0.00169 0.00000 0.00396 0.00381 2.00318 A65 2.05856 0.00028 0.00000 0.00057 0.00050 2.05906 A66 2.10457 0.00018 0.00000 0.00074 0.00077 2.10533 A67 2.11269 -0.00086 0.00000 -0.00382 -0.00385 2.10884 A68 2.06570 0.00069 0.00000 0.00319 0.00316 2.06886 A69 2.10896 -0.00016 0.00000 -0.00062 -0.00062 2.10834 A70 2.07625 0.00017 0.00000 0.00054 0.00054 2.07679 A71 2.09798 -0.00001 0.00000 0.00007 0.00007 2.09805 A72 2.08126 -0.00002 0.00000 0.00028 0.00026 2.08152 A73 2.10164 -0.00002 0.00000 -0.00021 -0.00021 2.10143 A74 2.10018 0.00004 0.00000 -0.00006 -0.00006 2.10013 A75 2.09326 -0.00006 0.00000 -0.00060 -0.00059 2.09266 A76 2.10115 0.00001 0.00000 0.00012 0.00012 2.10127 A77 2.08858 0.00005 0.00000 0.00048 0.00047 2.08906 A78 2.11897 -0.00021 0.00000 -0.00026 -0.00022 2.11875 A79 2.07993 0.00009 0.00000 0.00009 0.00007 2.08001 A80 2.08425 0.00012 0.00000 0.00018 0.00016 2.08441 D1 1.15680 -0.00055 0.00000 0.02614 0.02594 1.18274 D2 -1.56138 -0.00074 0.00000 0.02551 0.02545 -1.53593 D3 2.92239 -0.00004 0.00000 0.02765 0.02752 2.94991 D4 0.20421 -0.00023 0.00000 0.02702 0.02703 0.23124 D5 -0.92475 0.00063 0.00000 0.03979 0.03971 -0.88504 D6 2.64025 0.00044 0.00000 0.03916 0.03922 2.67948 D7 -1.15714 -0.00108 0.00000 -0.05123 -0.05126 -1.20840 D8 1.93258 -0.00088 0.00000 0.00702 0.00724 1.93981 D9 -3.09345 -0.00060 0.00000 -0.05016 -0.05024 3.13949 D10 -0.00374 -0.00040 0.00000 0.00808 0.00825 0.00452 D11 1.23349 -0.00142 0.00000 -0.05012 -0.05018 1.18330 D12 -1.95998 -0.00122 0.00000 0.00812 0.00831 -1.95167 D13 1.48078 -0.00048 0.00000 -0.09887 -0.09897 1.38181 D14 -1.74893 0.00013 0.00000 -0.06867 -0.06877 -1.81770 D15 -0.53551 -0.00047 0.00000 -0.08802 -0.08791 -0.62342 D16 2.51797 0.00015 0.00000 -0.05782 -0.05771 2.46026 D17 -2.36134 -0.00036 0.00000 -0.08753 -0.08754 -2.44888 D18 0.69214 0.00025 0.00000 -0.05733 -0.05734 0.63480 D19 0.38028 0.00011 0.00000 0.02265 0.02273 0.40301 D20 -2.52591 -0.00024 0.00000 0.01344 0.01369 -2.51222 D21 3.09610 0.00013 0.00000 0.02090 0.02082 3.11693 D22 0.18991 -0.00022 0.00000 0.01169 0.01178 0.20170 D23 -1.05916 0.00008 0.00000 -0.01325 -0.01289 -1.07205 D24 -2.66567 -0.00052 0.00000 -0.01296 -0.01274 -2.67841 D25 0.62624 -0.00011 0.00000 -0.04572 -0.04562 0.58062 D26 1.84562 0.00015 0.00000 -0.00585 -0.00558 1.84004 D27 0.23910 -0.00046 0.00000 -0.00555 -0.00542 0.23368 D28 -2.75217 -0.00005 0.00000 -0.03831 -0.03830 -2.79047 D29 0.58834 -0.00022 0.00000 -0.02150 -0.02260 0.56574 D30 -2.58791 -0.00023 0.00000 -0.00680 -0.00447 -2.59238 D31 2.56241 0.00029 0.00000 -0.01709 -0.01875 2.54366 D32 -0.61384 0.00028 0.00000 -0.00240 -0.00063 -0.61447 D33 -1.66423 0.00020 0.00000 -0.01537 -0.01710 -1.68133 D34 1.44271 0.00019 0.00000 -0.00067 0.00102 1.44373 D35 0.43994 0.00055 0.00000 0.04198 0.04198 0.48192 D36 -2.81374 0.00058 0.00000 0.03796 0.03796 -2.77578 D37 1.87253 -0.00062 0.00000 -0.00657 -0.00664 1.86589 D38 -1.38116 -0.00059 0.00000 -0.01058 -0.01066 -1.39181 D39 -2.55166 0.00086 0.00000 0.00847 0.00854 -2.54312 D40 0.47784 0.00089 0.00000 0.00446 0.00452 0.48236 D41 0.38446 -0.00155 0.00000 0.03247 0.03277 0.41723 D42 -2.68595 -0.00184 0.00000 -0.04787 -0.04744 -2.73339 D43 -2.21483 -0.00032 0.00000 0.15013 0.15006 -2.06477 D44 0.99794 -0.00062 0.00000 0.06980 0.06985 1.06779 D45 -1.63421 0.00027 0.00000 -0.03376 -0.03368 -1.66789 D46 1.50601 0.00082 0.00000 -0.02068 -0.02058 1.48543 D47 0.97043 -0.00088 0.00000 -0.15368 -0.15378 0.81665 D48 -2.17254 -0.00034 0.00000 -0.14060 -0.14068 -2.31321 D49 -0.21431 -0.00035 0.00000 -0.01004 -0.01008 -0.22438 D50 2.94913 -0.00060 0.00000 -0.01423 -0.01426 2.93487 D51 2.86323 -0.00013 0.00000 0.06211 0.06213 2.92536 D52 -0.25653 -0.00038 0.00000 0.05791 0.05796 -0.19857 D53 3.12340 0.00024 0.00000 0.01371 0.01373 3.13713 D54 0.00273 0.00005 0.00000 0.00998 0.00996 0.01269 D55 3.12412 0.00003 0.00000 0.00714 0.00714 3.13126 D56 -1.07212 -0.00006 0.00000 0.00626 0.00626 -1.06587 D57 1.03660 0.00012 0.00000 0.00813 0.00813 1.04473 D58 3.10237 -0.00013 0.00000 -0.00900 -0.00899 3.09338 D59 -0.04058 0.00041 0.00000 0.00394 0.00393 -0.03666 D60 -3.07344 -0.00002 0.00000 -0.01215 -0.01215 -3.08559 D61 -0.98513 -0.00001 0.00000 -0.01248 -0.01248 -0.99762 D62 1.12716 -0.00008 0.00000 -0.01363 -0.01363 1.11353 D63 3.03656 0.00024 0.00000 -0.00036 -0.00034 3.03622 D64 -0.06113 -0.00007 0.00000 -0.01544 -0.01543 -0.07656 D65 0.00634 0.00005 0.00000 0.00288 0.00288 0.00922 D66 -3.09135 -0.00026 0.00000 -0.01220 -0.01221 -3.10356 D67 -3.06021 -0.00007 0.00000 0.00054 0.00054 -3.05966 D68 0.12104 -0.00021 0.00000 -0.00286 -0.00285 0.11819 D69 -0.02708 -0.00003 0.00000 -0.00333 -0.00333 -0.03041 D70 -3.12902 -0.00016 0.00000 -0.00673 -0.00672 -3.13574 D71 0.01169 -0.00002 0.00000 -0.00155 -0.00155 0.01014 D72 -3.12762 -0.00013 0.00000 -0.00822 -0.00823 -3.13584 D73 3.10890 0.00030 0.00000 0.01372 0.01372 3.12262 D74 -0.03041 0.00019 0.00000 0.00705 0.00704 -0.02337 D75 -0.00936 -0.00003 0.00000 0.00058 0.00058 -0.00879 D76 3.14091 0.00001 0.00000 0.00036 0.00036 3.14127 D77 3.12994 0.00008 0.00000 0.00728 0.00727 3.13722 D78 -0.00297 0.00012 0.00000 0.00706 0.00706 0.00408 D79 -0.01130 0.00006 0.00000 -0.00099 -0.00098 -0.01228 D80 3.13964 0.00008 0.00000 0.00252 0.00252 -3.14102 D81 3.12162 0.00001 0.00000 -0.00077 -0.00077 3.12085 D82 -0.01063 0.00004 0.00000 0.00274 0.00274 -0.00789 D83 0.02972 -0.00001 0.00000 0.00246 0.00247 0.03219 D84 3.13139 0.00012 0.00000 0.00582 0.00583 3.13722 D85 -3.12118 -0.00004 0.00000 -0.00104 -0.00104 -3.12222 D86 -0.01951 0.00010 0.00000 0.00232 0.00232 -0.01719 D87 3.07764 0.00046 0.00000 0.02646 0.02641 3.10405 D88 -0.04044 0.00009 0.00000 0.02144 0.02141 -0.01903 D89 0.02678 -0.00023 0.00000 -0.00478 -0.00478 0.02200 D90 -3.09130 -0.00060 0.00000 -0.00980 -0.00978 -3.10108 D91 -3.10763 -0.00011 0.00000 -0.02315 -0.02320 -3.13083 D92 0.04200 -0.00020 0.00000 -0.02556 -0.02561 0.01640 D93 -0.04535 0.00031 0.00000 0.00386 0.00387 -0.04149 D94 3.10428 0.00023 0.00000 0.00144 0.00146 3.10574 D95 0.00200 0.00003 0.00000 0.00403 0.00402 0.00601 D96 -3.14018 -0.00002 0.00000 0.00158 0.00157 -3.13861 D97 3.12070 0.00037 0.00000 0.00882 0.00881 3.12951 D98 -0.02148 0.00032 0.00000 0.00637 0.00637 -0.01511 D99 -0.01339 0.00011 0.00000 -0.00212 -0.00211 -0.01550 D100 -3.13947 -0.00003 0.00000 -0.00211 -0.00210 -3.14157 D101 3.12880 0.00016 0.00000 0.00036 0.00036 3.12916 D102 0.00272 0.00002 0.00000 0.00037 0.00037 0.00309 D103 -0.00480 -0.00003 0.00000 0.00115 0.00115 -0.00365 D104 -3.12508 -0.00011 0.00000 0.00116 0.00116 -3.12392 D105 3.12130 0.00010 0.00000 0.00114 0.00114 3.12244 D106 0.00101 0.00002 0.00000 0.00115 0.00115 0.00216 D107 0.03482 -0.00019 0.00000 -0.00210 -0.00211 0.03271 D108 -3.11483 -0.00010 0.00000 0.00032 0.00031 -3.11453 D109 -3.12792 -0.00011 0.00000 -0.00212 -0.00212 -3.13005 D110 0.00561 -0.00003 0.00000 0.00030 0.00029 0.00590 Item Value Threshold Converged? Maximum Force 0.015078 0.000450 NO RMS Force 0.001271 0.000300 NO Maximum Displacement 0.298666 0.001800 NO RMS Displacement 0.061232 0.001200 NO Predicted change in Energy=-1.051032D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.297002 -0.166749 -0.285166 2 6 0 0.198783 -0.613233 1.050532 3 6 0 1.160062 -0.670483 2.089359 4 6 0 2.344087 0.023683 2.318395 5 6 0 2.678842 -1.627335 -0.518931 6 6 0 1.487868 -1.589103 -0.922195 7 6 0 0.665603 -2.407367 -1.847762 8 8 0 -0.543663 -2.354184 -1.969705 9 8 0 1.450300 -3.256259 -2.540252 10 6 0 0.756232 -4.107073 -3.468193 11 1 0 1.534760 -4.708136 -3.938495 12 1 0 0.039391 -4.744209 -2.943597 13 1 0 0.224499 -3.510223 -4.213628 14 6 0 4.030243 -1.665752 -0.100941 15 8 0 4.893823 -0.870524 -0.457963 16 8 0 4.273434 -2.708626 0.743876 17 6 0 5.640186 -2.839798 1.154954 18 1 0 5.672922 -3.740787 1.769317 19 1 0 6.301079 -2.942340 0.289854 20 1 0 5.960689 -1.971105 1.738885 21 1 0 3.081404 -0.511658 2.918631 22 6 0 2.721848 1.394197 2.003112 23 6 0 1.761032 2.422399 1.906179 24 6 0 2.152137 3.744796 1.727986 25 6 0 3.507702 4.069985 1.630384 26 6 0 4.473993 3.063960 1.722711 27 6 0 4.087044 1.743198 1.926108 28 1 0 4.838420 0.961131 1.993709 29 1 0 5.528998 3.312686 1.647859 30 1 0 3.810689 5.104249 1.490831 31 1 0 1.398815 4.524534 1.660758 32 1 0 0.709094 2.172571 1.999563 33 1 0 1.031285 -1.550490 2.722523 34 1 0 -0.611961 -1.330239 1.177022 35 1 0 -0.597911 -0.457510 -0.831250 36 6 0 0.829056 1.112822 -0.879947 37 6 0 2.170610 1.450620 -1.098845 38 6 0 2.509219 2.662184 -1.702868 39 6 0 1.521436 3.565310 -2.094892 40 6 0 0.179460 3.238270 -1.894125 41 6 0 -0.158667 2.018081 -1.311473 42 1 0 -1.207403 1.760138 -1.181790 43 1 0 -0.605932 3.921325 -2.207624 44 1 0 1.792448 4.507184 -2.564849 45 1 0 3.558158 2.896001 -1.862415 46 1 0 2.966552 0.771627 -0.819403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411766 0.000000 3 C 2.576235 1.416508 0.000000 4 C 3.317431 2.572055 1.391488 0.000000 5 C 2.803768 3.105207 3.166297 3.299748 0.000000 6 C 1.961391 2.550630 3.165561 3.719625 1.257976 7 C 2.756436 3.440485 4.331532 5.107266 2.535226 8 O 2.886046 3.564263 4.713123 5.690444 3.607990 9 O 3.995070 4.630940 5.310723 5.929867 2.872011 10 C 5.086129 5.739036 6.546725 7.284849 4.306237 11 H 5.958444 6.591165 7.264852 7.886304 4.742750 12 H 5.299694 5.748342 6.571286 7.465452 4.749802 13 H 5.159156 6.008710 6.976177 7.723242 4.818699 14 C 4.027161 4.136879 3.745118 3.398602 1.415088 15 O 4.653592 4.938133 4.524361 3.874135 2.341499 16 O 4.830329 4.592112 3.956949 3.696891 2.303605 17 C 6.145628 5.880252 5.064638 4.518560 3.611304 18 H 6.774596 6.345427 5.467642 5.055083 4.320564 19 H 6.639540 6.575818 5.901662 5.345096 3.937508 20 H 6.279317 5.959631 4.986027 4.170710 3.998303 21 H 4.258658 3.436512 2.098684 1.091105 3.636430 22 C 3.681391 3.362000 2.590274 1.456164 3.936014 23 C 3.694464 3.519634 3.156048 2.502741 4.808729 24 C 4.774357 4.823583 4.539767 3.772546 5.846866 25 C 5.650473 5.763481 5.309812 4.266136 6.145406 26 C 5.649451 5.678996 5.006259 3.759604 5.500525 27 C 4.785608 4.630116 3.797332 2.479621 4.395650 28 H 5.204792 4.989433 4.025125 2.684386 4.204437 29 H 6.573951 6.646867 5.928588 4.627182 6.100997 30 H 6.579026 6.777118 6.382130 5.352376 7.115788 31 H 5.196994 5.311224 5.218131 4.645824 6.650940 32 H 3.295789 2.986936 2.879998 2.718929 4.966086 33 H 3.391180 2.089752 1.091739 2.089208 3.636945 34 H 2.077959 1.089680 2.099453 3.445875 3.714015 35 H 1.087943 2.049408 3.415521 4.336722 3.493300 36 C 1.508028 2.665194 3.479442 3.702828 3.325734 37 C 2.605449 3.573152 3.960420 3.707259 3.173076 38 C 3.860912 4.862888 5.225693 4.812432 4.453139 39 C 4.324652 5.394750 5.964938 5.718127 5.548586 40 C 3.767854 4.848242 5.666398 5.724028 5.640228 41 C 2.456507 3.553963 4.531344 4.839147 4.687072 42 H 2.603856 3.548734 4.713090 5.280119 5.197813 43 H 4.606896 5.641397 6.532036 6.661761 6.665512 44 H 5.411004 6.467567 6.990694 6.652229 6.527159 45 H 4.743763 5.664396 5.838423 5.215683 4.799866 46 H 2.879662 3.615943 3.715371 3.285218 2.434764 6 7 8 9 10 6 C 0.000000 7 C 1.484031 0.000000 8 O 2.410341 1.216562 0.000000 9 O 2.323560 1.347557 2.261670 0.000000 10 C 3.654801 2.350109 2.647227 1.437598 0.000000 11 H 4.339197 3.228024 3.706355 2.017465 1.090214 12 H 4.017319 2.655905 2.645872 2.089820 1.093162 13 H 4.015014 2.647299 2.638501 2.089803 1.092998 14 C 2.672827 3.862923 4.988670 3.890508 5.293164 15 O 3.511751 4.708637 5.835483 4.678195 6.054452 16 O 3.433439 4.452391 5.540178 4.365259 5.662851 17 C 4.808381 5.826643 6.945452 5.602065 6.843426 18 H 5.421131 6.319376 7.385721 6.052907 7.193018 19 H 5.144639 6.050965 7.232014 5.624776 6.798886 20 H 5.218563 6.410327 7.497132 6.348720 7.665663 21 H 4.295601 5.669947 6.358604 6.323981 7.689275 22 C 4.356628 5.788718 6.363741 6.624631 8.003924 23 C 4.915940 6.214392 6.568854 7.219035 8.516308 24 C 5.992928 7.269447 7.624816 8.229532 9.518439 25 C 6.528450 7.882329 8.405008 8.677613 10.021495 26 C 6.128904 7.562243 8.256336 8.201264 9.601611 27 C 5.096349 6.570809 7.308170 7.203843 8.626613 28 H 5.121756 6.596671 7.461018 7.058508 8.496077 29 H 6.852988 8.281967 9.059658 8.793582 10.198338 30 H 7.484594 8.801257 9.303973 9.577012 10.898168 31 H 6.637479 7.803752 8.016872 8.842616 10.060998 32 H 4.826318 5.981607 6.149472 7.115582 8.326614 33 H 3.673408 4.664275 5.014318 5.548154 6.703486 34 H 2.980436 3.455675 3.309836 4.666969 5.582184 35 H 2.374709 2.536080 2.212780 3.866374 4.701753 36 C 2.781406 3.654465 3.884851 4.715022 5.826803 37 C 3.120458 4.208323 4.754178 4.975059 6.205016 38 C 4.441401 5.396319 5.878370 6.070460 7.211947 39 C 5.286238 6.038741 6.270623 6.836462 7.831791 40 C 5.095106 5.666718 5.639518 6.649167 7.534217 41 C 3.984268 4.533389 4.438265 5.649543 6.557896 42 H 4.306889 4.617334 4.241346 5.837212 6.596035 43 H 6.033335 6.465187 6.280327 7.473717 8.240128 44 H 6.321060 7.042372 7.272550 7.771018 8.723257 45 H 5.028546 6.040927 6.663399 6.538565 7.711833 46 H 2.787493 4.056832 4.838956 4.635106 5.975225 11 12 13 14 15 11 H 0.000000 12 H 1.796456 0.000000 13 H 1.796518 1.780440 0.000000 14 C 5.496395 5.786579 5.899149 0.000000 15 O 6.174518 6.689493 6.547948 1.227039 0.000000 16 O 5.781261 5.972284 6.450836 1.363981 2.282086 17 C 6.803560 7.196791 7.655117 2.355329 2.652659 18 H 7.116127 7.413170 8.095314 3.240684 3.715667 19 H 6.611715 7.273973 7.584766 2.634216 2.613814 20 H 7.701483 8.042233 8.408637 2.684180 2.678736 21 H 8.186740 7.844364 8.247571 3.368982 3.849031 22 C 8.599438 8.327397 8.302888 3.937286 3.987898 23 C 9.222578 8.822962 8.660772 5.088303 5.123172 24 C 10.195206 9.917187 9.573603 6.012178 5.796240 25 C 10.581131 10.518579 10.118866 6.014085 5.539960 26 C 10.054542 10.119666 9.824368 5.088496 4.517938 27 C 9.084461 9.065538 8.956229 3.966496 3.628530 28 H 8.845666 8.941956 8.933774 3.455607 3.060837 29 H 10.559113 10.776401 10.442549 5.485381 4.726222 30 H 11.442916 11.440235 10.936669 6.958078 6.377216 31 H 10.798717 10.438281 10.022212 6.953246 6.768361 32 H 9.126138 8.527906 8.434022 5.493166 5.728161 33 H 7.388733 6.579408 7.252699 4.120555 5.049460 34 H 6.495161 5.390636 5.874615 4.826573 5.761785 35 H 5.680763 4.821198 4.629891 4.838698 5.519879 36 C 6.613342 6.259956 5.731620 4.309863 4.542474 37 C 6.811622 6.805962 6.172454 3.763751 3.635152 38 C 7.763325 7.905322 7.044322 4.859086 4.440287 39 C 8.476376 8.483211 7.498950 6.134652 5.807681 40 C 8.316348 8.052390 7.136125 6.487947 6.416382 41 C 7.416936 6.959284 6.255515 5.708150 5.882192 42 H 7.547016 6.853101 6.246527 6.351212 6.683508 43 H 9.057929 8.720641 7.742194 7.559607 7.501362 44 H 9.320699 9.423637 8.334012 7.013110 6.555703 45 H 8.138006 8.480772 7.594814 4.912764 4.235941 46 H 6.465799 6.595826 6.113416 2.754712 2.557669 16 17 18 19 20 16 O 0.000000 17 C 1.433248 0.000000 18 H 2.018775 1.091006 0.000000 19 H 2.090957 1.093477 1.794689 0.000000 20 H 2.093038 1.094681 1.793184 1.777316 0.000000 21 H 3.313181 3.883060 4.296995 4.815079 3.436869 22 C 4.563579 5.211793 5.927188 5.878069 4.678158 23 C 5.830140 6.580493 7.301129 7.211446 6.080130 24 C 6.864039 7.473401 8.272339 7.999983 6.868530 25 C 6.879085 7.246973 8.106519 7.666334 6.521019 26 C 5.858421 6.044561 6.909717 6.439484 5.249991 27 C 4.609897 4.900080 5.710839 5.434477 4.164330 28 H 3.917704 3.974091 4.780667 4.503285 3.149988 29 H 6.216898 6.173198 7.055986 6.447141 5.302177 30 H 7.862130 8.158906 9.043236 8.508347 7.398963 31 H 7.837264 8.513427 9.305660 9.036912 7.937891 32 H 6.173116 7.081870 7.724015 7.768894 6.694569 33 H 3.970876 5.036025 5.220229 5.968739 5.044153 34 H 5.094571 6.431842 6.757315 7.153744 6.627678 35 H 5.592722 6.966645 7.540968 7.418039 7.204984 36 C 5.394813 6.550649 7.351133 6.910558 6.534719 37 C 5.011668 5.960307 6.887906 6.187678 5.841714 38 C 6.159920 6.945639 7.941229 7.054065 6.725004 39 C 7.415819 8.279554 9.249108 8.419116 8.065774 40 C 7.686692 8.721199 9.607610 8.969053 8.588303 41 C 6.797775 7.956692 8.755756 8.300503 7.916111 42 H 7.329231 8.573754 9.290215 8.980888 8.592675 43 H 8.745045 9.799678 10.674644 10.052566 9.665204 44 H 8.316903 9.089564 10.093171 9.163651 8.824091 45 H 6.222236 6.807257 7.855486 6.800155 6.513850 46 H 4.032858 4.908033 5.864110 5.113029 4.799195 21 22 23 24 25 21 H 0.000000 22 C 2.144701 0.000000 23 C 3.373001 1.410589 0.000000 24 C 4.516478 2.434251 1.390485 0.000000 25 C 4.778365 2.813598 2.416911 1.397438 0.000000 26 C 4.019275 2.436544 2.793817 2.419624 1.397973 27 C 2.660976 1.411202 2.423229 2.790969 2.415994 28 H 2.472184 2.160443 3.407827 3.877566 3.401146 29 H 4.714996 3.418610 3.880323 3.405339 2.158575 30 H 5.840281 3.900319 3.400871 2.157580 1.086728 31 H 5.456792 3.415645 2.147184 1.086280 2.157532 32 H 3.698328 2.158022 1.085223 2.151283 3.401277 33 H 2.306646 3.470841 4.121019 5.503223 6.238201 34 H 4.164639 4.383977 4.499451 5.805150 6.807318 35 H 5.253751 4.741648 4.620823 5.636651 6.588924 36 C 4.705444 3.460327 3.216530 3.934354 4.713992 37 C 4.562916 3.151061 3.184694 3.640681 4.012179 38 C 5.635505 3.922663 3.693575 3.615289 3.753590 39 C 6.647600 4.790444 4.167999 3.878711 4.251780 40 C 6.756172 5.005276 4.196346 4.155443 4.918445 41 C 5.898426 4.435434 3.768555 4.190427 5.129045 42 H 6.353611 5.071146 4.334253 4.867461 5.956168 43 H 7.715327 5.932182 4.977215 4.809068 5.628000 44 H 7.544451 5.605421 4.933295 4.374820 4.553374 45 H 5.890487 4.230499 4.201935 3.948206 3.685163 46 H 3.953848 2.900701 3.406923 3.999025 4.144088 26 27 28 29 30 26 C 0.000000 27 C 1.391227 0.000000 28 H 2.151311 1.086631 0.000000 29 H 1.086510 2.149406 2.475141 0.000000 30 H 2.157897 3.400367 4.298202 2.487357 0.000000 31 H 3.404972 3.877217 4.963828 4.304319 2.486379 32 H 3.878877 3.405922 4.303366 4.965384 4.298073 33 H 5.843373 4.562929 4.618840 6.710798 7.316262 34 H 6.743418 5.664608 5.968585 7.712964 7.814150 35 H 6.681892 5.864720 6.288611 7.609164 7.467327 36 C 4.885318 4.345780 4.935171 5.772232 5.517446 37 C 3.983669 3.592863 4.113478 4.721276 4.769202 38 C 3.969427 4.062454 4.688650 4.557366 4.225780 39 C 4.852116 5.105965 5.873738 5.489313 4.523983 40 C 5.617374 5.665565 6.481244 6.416287 5.303360 41 C 5.635750 5.346359 6.083770 6.540886 5.756139 42 H 6.512629 6.139258 6.875623 7.469700 6.596001 43 H 6.479833 6.622386 7.486983 7.271352 5.880852 44 H 5.258968 5.750955 6.529387 5.756348 4.569281 45 H 3.704064 3.995195 4.500276 4.047204 4.022982 46 H 3.740256 3.120462 3.384287 4.371555 4.982104 31 32 33 34 35 31 H 0.000000 32 H 2.474314 0.000000 33 H 6.178053 3.806266 0.000000 34 H 6.209314 3.832941 2.266571 0.000000 35 H 5.917582 4.079104 4.059333 2.189750 0.000000 36 C 4.291803 3.070673 4.484631 3.503740 2.122393 37 C 4.202382 3.501053 4.990749 4.544826 3.373022 38 C 4.001914 4.145861 6.286095 5.828804 4.488481 39 C 3.878150 4.400475 7.044086 6.262843 4.719270 40 C 3.972214 4.071490 6.706062 5.561435 3.923366 41 C 4.188342 3.426345 5.515779 4.196347 2.559708 42 H 4.744927 3.736852 5.587096 3.933061 2.326440 43 H 4.398550 4.742136 7.545037 6.247782 4.590062 44 H 4.243937 5.240032 8.076577 7.338820 5.776450 45 H 4.441579 4.853389 6.868626 6.670020 5.438956 46 H 4.763749 3.873672 4.656471 4.605356 3.770453 36 37 38 39 40 36 C 0.000000 37 C 1.400640 0.000000 38 C 2.429129 1.395488 0.000000 39 C 2.823150 2.425994 1.394645 0.000000 40 C 2.442961 2.791565 2.407536 1.395765 0.000000 41 C 1.407589 2.406814 2.772305 2.414624 1.393798 42 H 2.158076 3.393178 3.859856 3.396905 2.148415 43 H 3.421930 3.878525 3.397702 2.159895 1.087054 44 H 3.910078 3.410976 2.158888 1.086938 2.159107 45 H 3.404845 2.144167 1.086462 2.156445 3.396137 46 H 2.165403 1.082887 2.136322 3.394098 3.873917 41 42 43 44 45 41 C 0.000000 42 H 1.087750 0.000000 43 H 2.150690 2.466746 0.000000 44 H 3.401975 4.296304 2.494608 0.000000 45 H 3.858636 4.946111 4.302336 2.491396 0.000000 46 H 3.400409 4.304693 4.960887 4.287131 2.439434 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.597518 1.385741 1.123290 2 6 0 -0.502586 0.576344 2.276089 3 6 0 -0.001230 -0.736023 2.457284 4 6 0 0.905186 -1.507543 1.736586 5 6 0 -1.638588 -0.825078 -0.251325 6 6 0 -1.947922 0.311100 0.191296 7 6 0 -3.179092 1.139692 0.189012 8 8 0 -3.369020 2.143038 0.850258 9 8 0 -4.094037 0.611051 -0.647245 10 6 0 -5.335440 1.331808 -0.725466 11 1 0 -5.940302 0.777421 -1.443355 12 1 0 -5.824963 1.361709 0.251507 13 1 0 -5.165206 2.354739 -1.070831 14 6 0 -1.298376 -2.091092 -0.784184 15 8 0 -0.577249 -2.265791 -1.761466 16 8 0 -1.881099 -3.110171 -0.089666 17 6 0 -1.625415 -4.417685 -0.618093 18 1 0 -2.201531 -5.100979 0.007601 19 1 0 -1.948443 -4.488768 -1.660347 20 1 0 -0.559748 -4.662301 -0.564780 21 1 0 0.767227 -2.585774 1.830892 22 6 0 2.088403 -1.127669 0.977567 23 6 0 2.833383 0.026518 1.297913 24 6 0 4.027962 0.304702 0.642902 25 6 0 4.499988 -0.554007 -0.353412 26 6 0 3.774246 -1.701830 -0.685268 27 6 0 2.591548 -1.996209 -0.014388 28 1 0 2.025787 -2.886402 -0.275609 29 1 0 4.138077 -2.372324 -1.458940 30 1 0 5.433754 -0.334131 -0.864013 31 1 0 4.591443 1.195328 0.906114 32 1 0 2.476195 0.684261 2.083725 33 1 0 -0.576544 -1.299258 3.194627 34 1 0 -1.233369 0.863914 3.031510 35 1 0 -1.214197 2.255256 1.340709 36 6 0 0.419440 1.766689 0.076951 37 6 0 0.853834 0.988778 -1.003765 38 6 0 1.774849 1.496976 -1.920744 39 6 0 2.287879 2.785934 -1.777841 40 6 0 1.856186 3.577866 -0.712643 41 6 0 0.919151 3.077737 0.189859 42 1 0 0.569123 3.710481 1.002458 43 1 0 2.231577 4.591016 -0.593080 44 1 0 3.004958 3.175314 -2.495904 45 1 0 2.091446 0.871493 -2.750766 46 1 0 0.470640 -0.012495 -1.156278 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2693259 0.1802397 0.1354385 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2296.6119372669 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.34D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999910 0.003016 -0.000260 -0.013066 Ang= 1.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12254177 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.001696348 0.003063050 -0.001160315 2 6 0.001508332 -0.000445760 0.000548672 3 6 0.012013053 0.005096046 0.003011040 4 6 -0.009388942 -0.006220307 -0.006064008 5 6 -0.003789353 -0.004037880 0.000333939 6 6 0.005149890 0.000771020 -0.002336843 7 6 -0.002247443 0.001260910 0.001720310 8 8 0.001848093 -0.001419177 -0.000685774 9 8 -0.000657005 0.000073545 -0.000614478 10 6 0.000207558 0.000067663 0.000358907 11 1 -0.000260508 -0.000149569 -0.000224706 12 1 -0.000077638 -0.000131953 -0.000023928 13 1 -0.000050041 0.000032202 -0.000173712 14 6 0.001262200 0.002278544 0.000699133 15 8 -0.000902352 -0.000528982 0.000560676 16 8 -0.000498076 0.000127751 -0.000725098 17 6 0.000242397 0.000111375 0.000073638 18 1 -0.000117395 0.000030543 -0.000048457 19 1 -0.000033418 -0.000021916 -0.000013858 20 1 -0.000097954 0.000011465 -0.000017659 21 1 -0.001678903 0.000519154 0.001418327 22 6 -0.001255327 -0.000153567 0.002203882 23 6 -0.000152205 -0.000240151 0.000067655 24 6 -0.000111792 -0.000113880 -0.000081547 25 6 0.000048573 -0.000028999 -0.000138422 26 6 -0.000237461 -0.000072951 0.000285720 27 6 -0.000274150 -0.000656899 -0.000402989 28 1 0.000101046 0.000112864 0.000167144 29 1 0.000018136 -0.000116903 -0.000037826 30 1 0.000009488 -0.000009831 -0.000003690 31 1 0.000000122 -0.000040825 0.000172637 32 1 0.000081219 0.000009305 0.000036213 33 1 0.000581460 0.000973435 0.000725454 34 1 0.000038823 0.000368578 0.001190434 35 1 0.000334034 -0.000661176 -0.000478522 36 6 -0.000275433 -0.000131649 0.000036711 37 6 0.000304625 0.000258747 -0.000134446 38 6 0.000130990 0.000002498 -0.000144879 39 6 -0.000009086 -0.000237272 -0.000119199 40 6 0.000013572 -0.000260933 -0.000168767 41 6 0.000018706 0.000258223 0.000201318 42 1 0.000050867 0.000159496 0.000172427 43 1 -0.000008193 0.000000276 0.000043732 44 1 0.000036911 0.000016614 0.000036810 45 1 -0.000052587 -0.000014294 -0.000037609 46 1 -0.000128481 0.000091571 -0.000228047 ------------------------------------------------------------------- Cartesian Forces: Max 0.012013053 RMS 0.001838507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014859399 RMS 0.001134058 Search for a saddle point. Step number 42 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01642 -0.00237 0.00182 0.00473 0.00964 Eigenvalues --- 0.01147 0.01192 0.01224 0.01496 0.01662 Eigenvalues --- 0.01745 0.01820 0.01904 0.02002 0.02107 Eigenvalues --- 0.02111 0.02125 0.02126 0.02138 0.02150 Eigenvalues --- 0.02151 0.02152 0.02157 0.02162 0.02164 Eigenvalues --- 0.02171 0.02197 0.02291 0.02306 0.02378 Eigenvalues --- 0.02503 0.02815 0.04017 0.04106 0.04773 Eigenvalues --- 0.05343 0.05518 0.06622 0.06867 0.07334 Eigenvalues --- 0.07801 0.08300 0.09237 0.10163 0.10173 Eigenvalues --- 0.10637 0.10644 0.13711 0.15330 0.15902 Eigenvalues --- 0.15989 0.15994 0.15995 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16004 Eigenvalues --- 0.16010 0.16014 0.16018 0.16024 0.16047 Eigenvalues --- 0.16098 0.16541 0.18226 0.20387 0.22000 Eigenvalues --- 0.22007 0.22020 0.22025 0.22620 0.23517 Eigenvalues --- 0.23740 0.24865 0.24907 0.25013 0.25065 Eigenvalues --- 0.25091 0.25910 0.28844 0.29903 0.31551 Eigenvalues --- 0.31711 0.32866 0.34423 0.34437 0.34443 Eigenvalues --- 0.34452 0.34455 0.34518 0.34749 0.34757 Eigenvalues --- 0.34778 0.34779 0.34891 0.34962 0.35140 Eigenvalues --- 0.35150 0.35164 0.35175 0.35182 0.35187 Eigenvalues --- 0.35188 0.35446 0.35536 0.36226 0.36966 Eigenvalues --- 0.37803 0.39801 0.40090 0.41595 0.41759 Eigenvalues --- 0.42040 0.42096 0.44979 0.45343 0.45714 Eigenvalues --- 0.45936 0.46395 0.46413 0.46468 0.46737 Eigenvalues --- 0.47781 0.54737 0.55219 0.59801 0.64840 Eigenvalues --- 0.96843 0.97833 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D5 D14 1 -0.55632 -0.55620 0.19947 -0.18874 0.18862 D25 D6 D28 A24 D35 1 0.18144 -0.16941 0.13780 -0.12629 -0.10667 RFO step: Lambda0=3.728549045D-04 Lambda=-2.44178085D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.863 Iteration 1 RMS(Cart)= 0.00689766 RMS(Int)= 0.03988437 Iteration 2 RMS(Cart)= 0.00445899 RMS(Int)= 0.03717335 Iteration 3 RMS(Cart)= 0.00415725 RMS(Int)= 0.03454910 Iteration 4 RMS(Cart)= 0.00385444 RMS(Int)= 0.03209470 Iteration 5 RMS(Cart)= 0.00359958 RMS(Int)= 0.02975079 Iteration 6 RMS(Cart)= 0.00338296 RMS(Int)= 0.02741468 New curvilinear step failed, DQL= 6.23D+00 SP=-1.09D-01. ITry= 1 IFail=1 DXMaxC= 1.10D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00638943 RMS(Int)= 0.03566192 Iteration 2 RMS(Cart)= 0.00399485 RMS(Int)= 0.03322108 Iteration 3 RMS(Cart)= 0.00370351 RMS(Int)= 0.03097204 Iteration 4 RMS(Cart)= 0.00346182 RMS(Int)= 0.02888078 Iteration 5 RMS(Cart)= 0.00325302 RMS(Int)= 0.02691690 Iteration 6 RMS(Cart)= 0.00286933 RMS(Int)= 0.02517885 Iteration 7 RMS(Cart)= 0.00251608 RMS(Int)= 0.02363607 Iteration 8 RMS(Cart)= 0.00094390 RMS(Int)= 0.02312601 New curvilinear step failed, DQL= 6.24D+00 SP=-1.09D-01. ITry= 2 IFail=1 DXMaxC= 1.13D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00583177 RMS(Int)= 0.03154513 Iteration 2 RMS(Cart)= 0.00354176 RMS(Int)= 0.02943897 Iteration 3 RMS(Cart)= 0.00331165 RMS(Int)= 0.02749298 Iteration 4 RMS(Cart)= 0.00297500 RMS(Int)= 0.02576132 Iteration 5 RMS(Cart)= 0.00260585 RMS(Int)= 0.02425815 Iteration 6 RMS(Cart)= 0.00230725 RMS(Int)= 0.02293577 Iteration 7 RMS(Cart)= 0.00206106 RMS(Int)= 0.02175912 Iteration 8 RMS(Cart)= 0.00185469 RMS(Int)= 0.02070151 Iteration 9 RMS(Cart)= 0.00167925 RMS(Int)= 0.01974176 Iteration 10 RMS(Cart)= 0.00152818 RMS(Int)= 0.01886219 Iteration 11 RMS(Cart)= 0.00139647 RMS(Int)= 0.01804663 New curvilinear step failed, DQL= 6.25D+00 SP=-1.09D-01. ITry= 3 IFail=1 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00540292 RMS(Int)= 0.02748303 Iteration 2 RMS(Cart)= 0.00300187 RMS(Int)= 0.02573899 Iteration 3 RMS(Cart)= 0.00261726 RMS(Int)= 0.02423619 Iteration 4 RMS(Cart)= 0.00230826 RMS(Int)= 0.02292278 Iteration 5 RMS(Cart)= 0.00205642 RMS(Int)= 0.02176163 Iteration 6 RMS(Cart)= 0.00184750 RMS(Int)= 0.02072524 Iteration 7 RMS(Cart)= 0.00167161 RMS(Int)= 0.01979274 Iteration 8 RMS(Cart)= 0.00152168 RMS(Int)= 0.01894786 Iteration 9 RMS(Cart)= 0.00139252 RMS(Int)= 0.01817770 Iteration 10 RMS(Cart)= 0.00128023 RMS(Int)= 0.01747188 Iteration 11 RMS(Cart)= 0.00118180 RMS(Int)= 0.01682187 Iteration 12 RMS(Cart)= 0.00109490 RMS(Int)= 0.01622060 Iteration 13 RMS(Cart)= 0.00101769 RMS(Int)= 0.01566212 Iteration 14 RMS(Cart)= 0.00094867 RMS(Int)= 0.01514134 Iteration 15 RMS(Cart)= 0.00088664 RMS(Int)= 0.01465383 Iteration 16 RMS(Cart)= 0.00083059 RMS(Int)= 0.01419567 Iteration 17 RMS(Cart)= 0.00077970 RMS(Int)= 0.01376324 Iteration 18 RMS(Cart)= 0.00073325 RMS(Int)= 0.01335303 Iteration 19 RMS(Cart)= 0.00029263 RMS(Int)= 0.01320022 New curvilinear step failed, DQL= 6.26D+00 SP=-1.08D-01. ITry= 4 IFail=1 DXMaxC= 1.29D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00480533 RMS(Int)= 0.02351350 Iteration 2 RMS(Cart)= 0.00223143 RMS(Int)= 0.02224122 Iteration 3 RMS(Cart)= 0.00197978 RMS(Int)= 0.02112117 Iteration 4 RMS(Cart)= 0.00177389 RMS(Int)= 0.02012481 Iteration 5 RMS(Cart)= 0.00160107 RMS(Int)= 0.01923080 Iteration 6 RMS(Cart)= 0.00145482 RMS(Int)= 0.01842268 Iteration 7 RMS(Cart)= 0.00132960 RMS(Int)= 0.01768758 Iteration 8 RMS(Cart)= 0.00122130 RMS(Int)= 0.01701519 Iteration 9 RMS(Cart)= 0.00112682 RMS(Int)= 0.01639719 Iteration 10 RMS(Cart)= 0.00104376 RMS(Int)= 0.01582672 Iteration 11 RMS(Cart)= 0.00097025 RMS(Int)= 0.01529811 Iteration 12 RMS(Cart)= 0.00090479 RMS(Int)= 0.01480659 Iteration 13 RMS(Cart)= 0.00084618 RMS(Int)= 0.01434812 Iteration 14 RMS(Cart)= 0.00079345 RMS(Int)= 0.01391926 Iteration 15 RMS(Cart)= 0.00074580 RMS(Int)= 0.01351704 Iteration 16 RMS(Cart)= 0.00070257 RMS(Int)= 0.01313890 Iteration 17 RMS(Cart)= 0.00066319 RMS(Int)= 0.01278261 Iteration 18 RMS(Cart)= 0.00062720 RMS(Int)= 0.01244622 Iteration 19 RMS(Cart)= 0.00059421 RMS(Int)= 0.01212799 Iteration 20 RMS(Cart)= 0.00056387 RMS(Int)= 0.01182641 Iteration 21 RMS(Cart)= 0.00053590 RMS(Int)= 0.01154012 Iteration 22 RMS(Cart)= 0.00051005 RMS(Int)= 0.01126791 Iteration 23 RMS(Cart)= 0.00048609 RMS(Int)= 0.01100870 Iteration 24 RMS(Cart)= 0.00046384 RMS(Int)= 0.01076151 Iteration 25 RMS(Cart)= 0.00044313 RMS(Int)= 0.01052547 Iteration 26 RMS(Cart)= 0.00042382 RMS(Int)= 0.01029976 Iteration 27 RMS(Cart)= 0.00040577 RMS(Int)= 0.01008366 Iteration 28 RMS(Cart)= 0.00038888 RMS(Int)= 0.00987650 Iteration 29 RMS(Cart)= 0.00037304 RMS(Int)= 0.00967766 Iteration 30 RMS(Cart)= 0.00035816 RMS(Int)= 0.00948658 Iteration 31 RMS(Cart)= 0.00034416 RMS(Int)= 0.00930273 Iteration 32 RMS(Cart)= 0.00033096 RMS(Int)= 0.00912559 Iteration 33 RMS(Cart)= 0.00031850 RMS(Int)= 0.00895469 Iteration 34 RMS(Cart)= 0.00030672 RMS(Int)= 0.00878956 Iteration 35 RMS(Cart)= 0.00012494 RMS(Int)= 0.00872503 Iteration 36 RMS(Cart)= 0.00012313 RMS(Int)= 0.00866139 Iteration 37 RMS(Cart)= 0.00012136 RMS(Int)= 0.00859861 New curvilinear step failed, DQL= 6.27D+00 SP=-1.09D-01. ITry= 5 IFail=1 DXMaxC= 1.34D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00400487 RMS(Int)= 0.01964044 Iteration 2 RMS(Cart)= 0.00165765 RMS(Int)= 0.01870631 Iteration 3 RMS(Cart)= 0.00148603 RMS(Int)= 0.01787384 Iteration 4 RMS(Cart)= 0.00134271 RMS(Int)= 0.01712558 Iteration 5 RMS(Cart)= 0.00122104 RMS(Int)= 0.01644811 Iteration 6 RMS(Cart)= 0.00111696 RMS(Int)= 0.01583082 Iteration 7 RMS(Cart)= 0.00102705 RMS(Int)= 0.01526525 Iteration 8 RMS(Cart)= 0.00094868 RMS(Int)= 0.01474453 Iteration 9 RMS(Cart)= 0.00087984 RMS(Int)= 0.01426303 Iteration 10 RMS(Cart)= 0.00081896 RMS(Int)= 0.01381608 Iteration 11 RMS(Cart)= 0.00076477 RMS(Int)= 0.01339975 Iteration 12 RMS(Cart)= 0.00071627 RMS(Int)= 0.01301074 Iteration 13 RMS(Cart)= 0.00067265 RMS(Int)= 0.01264622 Iteration 14 RMS(Cart)= 0.00063324 RMS(Int)= 0.01230377 Iteration 15 RMS(Cart)= 0.00059747 RMS(Int)= 0.01198127 Iteration 16 RMS(Cart)= 0.00056489 RMS(Int)= 0.01167691 Iteration 17 RMS(Cart)= 0.00053510 RMS(Int)= 0.01138909 Iteration 18 RMS(Cart)= 0.00050779 RMS(Int)= 0.01111640 Iteration 19 RMS(Cart)= 0.00048266 RMS(Int)= 0.01085759 Iteration 20 RMS(Cart)= 0.00045948 RMS(Int)= 0.01061157 Iteration 21 RMS(Cart)= 0.00043804 RMS(Int)= 0.01037734 Iteration 22 RMS(Cart)= 0.00041817 RMS(Int)= 0.01015404 Iteration 23 RMS(Cart)= 0.00039970 RMS(Int)= 0.00994085 Iteration 24 RMS(Cart)= 0.00038251 RMS(Int)= 0.00973708 Iteration 25 RMS(Cart)= 0.00036646 RMS(Int)= 0.00954208 Iteration 26 RMS(Cart)= 0.00035147 RMS(Int)= 0.00935526 Iteration 27 RMS(Cart)= 0.00033742 RMS(Int)= 0.00917609 Iteration 28 RMS(Cart)= 0.00032425 RMS(Int)= 0.00900409 Iteration 29 RMS(Cart)= 0.00031187 RMS(Int)= 0.00883881 Iteration 30 RMS(Cart)= 0.00030023 RMS(Int)= 0.00867984 Iteration 31 RMS(Cart)= 0.00028925 RMS(Int)= 0.00852682 Iteration 32 RMS(Cart)= 0.00027890 RMS(Int)= 0.00837941 Iteration 33 RMS(Cart)= 0.00026911 RMS(Int)= 0.00823728 Iteration 34 RMS(Cart)= 0.00025986 RMS(Int)= 0.00810015 Iteration 35 RMS(Cart)= 0.00025109 RMS(Int)= 0.00796774 Iteration 36 RMS(Cart)= 0.00024278 RMS(Int)= 0.00783980 Iteration 37 RMS(Cart)= 0.00023490 RMS(Int)= 0.00771611 Iteration 38 RMS(Cart)= 0.00022741 RMS(Int)= 0.00759645 Iteration 39 RMS(Cart)= 0.00022028 RMS(Int)= 0.00748061 Iteration 40 RMS(Cart)= 0.00021350 RMS(Int)= 0.00736841 Iteration 41 RMS(Cart)= 0.00020703 RMS(Int)= 0.00725967 Iteration 42 RMS(Cart)= 0.00020087 RMS(Int)= 0.00715423 Iteration 43 RMS(Cart)= 0.00019499 RMS(Int)= 0.00705194 Iteration 44 RMS(Cart)= 0.00018937 RMS(Int)= 0.00695265 Iteration 45 RMS(Cart)= 0.00018400 RMS(Int)= 0.00685623 Iteration 46 RMS(Cart)= 0.00017886 RMS(Int)= 0.00676255 Iteration 47 RMS(Cart)= 0.00017394 RMS(Int)= 0.00667149 Iteration 48 RMS(Cart)= 0.00016923 RMS(Int)= 0.00658295 Iteration 49 RMS(Cart)= 0.00016471 RMS(Int)= 0.00649680 Iteration 50 RMS(Cart)= 0.00016037 RMS(Int)= 0.00641297 Iteration 51 RMS(Cart)= 0.00015621 RMS(Int)= 0.00633134 Iteration 52 RMS(Cart)= 0.00015222 RMS(Int)= 0.00625183 Iteration 53 RMS(Cart)= 0.00014838 RMS(Int)= 0.00617437 Iteration 54 RMS(Cart)= 0.00014468 RMS(Int)= 0.00609886 Iteration 55 RMS(Cart)= 0.00014113 RMS(Int)= 0.00602523 Iteration 56 RMS(Cart)= 0.00013771 RMS(Int)= 0.00595341 Iteration 57 RMS(Cart)= 0.00013442 RMS(Int)= 0.00588334 Iteration 58 RMS(Cart)= 0.00013124 RMS(Int)= 0.00581494 Iteration 59 RMS(Cart)= 0.00012818 RMS(Int)= 0.00574817 Iteration 60 RMS(Cart)= 0.00012523 RMS(Int)= 0.00568295 Iteration 61 RMS(Cart)= 0.00012238 RMS(Int)= 0.00561923 Iteration 62 RMS(Cart)= 0.00011963 RMS(Int)= 0.00555697 Iteration 63 RMS(Cart)= 0.00011697 RMS(Int)= 0.00549611 Iteration 64 RMS(Cart)= 0.00011440 RMS(Int)= 0.00543659 Iteration 65 RMS(Cart)= 0.00011192 RMS(Int)= 0.00537839 Iteration 66 RMS(Cart)= 0.00010952 RMS(Int)= 0.00532145 Iteration 67 RMS(Cart)= 0.00010720 RMS(Int)= 0.00526572 Iteration 68 RMS(Cart)= 0.00010495 RMS(Int)= 0.00521118 Iteration 69 RMS(Cart)= 0.00010277 RMS(Int)= 0.00515778 Iteration 70 RMS(Cart)= 0.00010066 RMS(Int)= 0.00510549 Iteration 71 RMS(Cart)= 0.00009862 RMS(Int)= 0.00505427 Iteration 72 RMS(Cart)= 0.00009664 RMS(Int)= 0.00500408 Iteration 73 RMS(Cart)= 0.00009472 RMS(Int)= 0.00495490 Iteration 74 RMS(Cart)= 0.00009285 RMS(Int)= 0.00490670 Iteration 75 RMS(Cart)= 0.00009104 RMS(Int)= 0.00485944 Iteration 76 RMS(Cart)= 0.00008929 RMS(Int)= 0.00481309 Iteration 77 RMS(Cart)= 0.00008758 RMS(Int)= 0.00476763 Iteration 78 RMS(Cart)= 0.00008593 RMS(Int)= 0.00472304 Iteration 79 RMS(Cart)= 0.00008432 RMS(Int)= 0.00467928 Iteration 80 RMS(Cart)= 0.00008276 RMS(Int)= 0.00463633 Iteration 81 RMS(Cart)= 0.00008124 RMS(Int)= 0.00459418 Iteration 82 RMS(Cart)= 0.00007976 RMS(Int)= 0.00455278 Iteration 83 RMS(Cart)= 0.00007832 RMS(Int)= 0.00451214 Iteration 84 RMS(Cart)= 0.00007693 RMS(Int)= 0.00447222 Iteration 85 RMS(Cart)= 0.00007556 RMS(Int)= 0.00443300 Iteration 86 RMS(Cart)= 0.00007424 RMS(Int)= 0.00439446 Iteration 87 RMS(Cart)= 0.00007295 RMS(Int)= 0.00435659 Iteration 88 RMS(Cart)= 0.00007169 RMS(Int)= 0.00431936 Iteration 89 RMS(Cart)= 0.00007047 RMS(Int)= 0.00428276 Iteration 90 RMS(Cart)= 0.00006927 RMS(Int)= 0.00424677 Iteration 91 RMS(Cart)= 0.00006811 RMS(Int)= 0.00421138 Iteration 92 RMS(Cart)= 0.00006698 RMS(Int)= 0.00417656 Iteration 93 RMS(Cart)= 0.00006587 RMS(Int)= 0.00414231 Iteration 94 RMS(Cart)= 0.00006479 RMS(Int)= 0.00410860 Iteration 95 RMS(Cart)= 0.00006374 RMS(Int)= 0.00407542 Iteration 96 RMS(Cart)= 0.00006271 RMS(Int)= 0.00404276 Iteration 97 RMS(Cart)= 0.00006170 RMS(Int)= 0.00401060 Iteration 98 RMS(Cart)= 0.00006072 RMS(Int)= 0.00397892 Iteration 99 RMS(Cart)= 0.00002519 RMS(Int)= 0.00396603 Iteration100 RMS(Cart)= 0.00002503 RMS(Int)= 0.00395321 New curvilinear step not converged. ITry= 6 IFail=1 DXMaxC= 1.38D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00320372 RMS(Int)= 0.01574709 Iteration 2 RMS(Cart)= 0.00220650 RMS(Int)= 0.01448491 Iteration 3 RMS(Cart)= 0.00200296 RMS(Int)= 0.01334899 Iteration 4 RMS(Cart)= 0.00183756 RMS(Int)= 0.01231413 Iteration 5 RMS(Cart)= 0.00170929 RMS(Int)= 0.01135741 Iteration 6 RMS(Cart)= 0.00161037 RMS(Int)= 0.01046093 Iteration 7 RMS(Cart)= 0.00153556 RMS(Int)= 0.00961020 Iteration 8 RMS(Cart)= 0.00148073 RMS(Int)= 0.00879335 Iteration 9 RMS(Cart)= 0.00144251 RMS(Int)= 0.00800067 Iteration 10 RMS(Cart)= 0.00141792 RMS(Int)= 0.00722427 Iteration 11 RMS(Cart)= 0.00140424 RMS(Int)= 0.00645796 Iteration 12 RMS(Cart)= 0.00139887 RMS(Int)= 0.00569714 Iteration 13 RMS(Cart)= 0.00139925 RMS(Int)= 0.00493884 Iteration 14 RMS(Cart)= 0.00140273 RMS(Int)= 0.00418186 Iteration 15 RMS(Cart)= 0.00140647 RMS(Int)= 0.00342711 Iteration 16 RMS(Cart)= 0.00140710 RMS(Int)= 0.00267838 Iteration 17 RMS(Cart)= 0.00140008 RMS(Int)= 0.00194425 Iteration 18 RMS(Cart)= 0.00137798 RMS(Int)= 0.00124341 Iteration 19 RMS(Cart)= 0.00132445 RMS(Int)= 0.00062370 Iteration 20 RMS(Cart)= 0.00117451 RMS(Int)= 0.00024726 Iteration 21 RMS(Cart)= 0.00043643 RMS(Int)= 0.00019936 Iteration 22 RMS(Cart)= 0.00001018 RMS(Int)= 0.00019912 Iteration 23 RMS(Cart)= 0.00000010 RMS(Int)= 0.00019912 ITry= 7 IFail=0 DXMaxC= 1.36D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66785 0.00244 0.00000 0.03016 0.01208 2.67993 R2 3.70649 0.00156 0.00000 -0.22097 -0.08825 3.61824 R3 2.05591 0.00014 0.00000 0.00394 0.00158 2.05749 R4 2.84976 0.00028 0.00000 0.01284 0.00514 2.85490 R5 2.67681 0.00029 0.00000 -0.01149 -0.00450 2.67231 R6 2.05920 -0.00013 0.00000 -0.00145 -0.00058 2.05862 R7 2.62953 -0.01486 0.00000 -0.05371 -0.02131 2.60822 R8 2.06309 -0.00043 0.00000 -0.00109 -0.00044 2.06265 R9 6.23562 0.00039 0.00000 0.12305 0.04905 6.28467 R10 2.06189 -0.00061 0.00000 -0.00214 -0.00085 2.06104 R11 2.75175 -0.00218 0.00000 -0.01420 -0.00568 2.74607 R12 2.37723 -0.00305 0.00000 0.00795 0.00310 2.38033 R13 2.67413 -0.00004 0.00000 -0.00747 -0.00299 2.67114 R14 2.80441 0.00061 0.00000 0.00863 0.00345 2.80786 R15 2.29897 -0.00183 0.00000 -0.00128 -0.00051 2.29846 R16 2.54651 -0.00007 0.00000 0.00076 0.00030 2.54682 R17 2.71667 0.00024 0.00000 0.00290 0.00116 2.71783 R18 2.06021 -0.00001 0.00000 0.00038 0.00015 2.06036 R19 2.06578 0.00012 0.00000 -0.00012 -0.00005 2.06573 R20 2.06547 0.00016 0.00000 -0.00027 -0.00011 2.06536 R21 2.31877 -0.00114 0.00000 0.00143 0.00057 2.31934 R22 2.57755 -0.00074 0.00000 0.00259 0.00103 2.57858 R23 2.70845 -0.00002 0.00000 -0.00145 -0.00058 2.70787 R24 2.06170 -0.00006 0.00000 0.00005 0.00002 2.06172 R25 2.06637 -0.00001 0.00000 -0.00006 -0.00002 2.06635 R26 2.06865 -0.00003 0.00000 0.00045 0.00018 2.06883 R27 2.66563 -0.00029 0.00000 -0.00009 -0.00004 2.66559 R28 2.66679 -0.00059 0.00000 -0.00168 -0.00067 2.66611 R29 2.62763 -0.00022 0.00000 -0.00166 -0.00066 2.62697 R30 2.05077 -0.00008 0.00000 -0.00019 -0.00008 2.05070 R31 2.64077 0.00009 0.00000 0.00109 0.00044 2.64121 R32 2.05277 -0.00004 0.00000 -0.00037 -0.00015 2.05262 R33 2.64179 0.00006 0.00000 0.00007 0.00003 2.64182 R34 2.05362 -0.00001 0.00000 -0.00008 -0.00003 2.05358 R35 2.62904 -0.00025 0.00000 -0.00140 -0.00056 2.62848 R36 2.05321 -0.00001 0.00000 -0.00017 -0.00007 2.05314 R37 2.05343 -0.00000 0.00000 -0.00018 -0.00007 2.05336 R38 2.64683 0.00041 0.00000 0.00238 0.00095 2.64777 R39 2.65996 0.00000 0.00000 -0.00114 -0.00046 2.65950 R40 2.63709 -0.00008 0.00000 -0.00006 -0.00002 2.63707 R41 2.04636 -0.00021 0.00000 -0.00134 -0.00054 2.04582 R42 2.63550 -0.00017 0.00000 -0.00084 -0.00033 2.63517 R43 2.05312 -0.00005 0.00000 -0.00027 -0.00011 2.05301 R44 2.63761 -0.00001 0.00000 -0.00103 -0.00041 2.63721 R45 2.05402 0.00001 0.00000 0.00004 0.00002 2.05403 R46 2.63390 -0.00016 0.00000 -0.00002 -0.00001 2.63389 R47 2.05423 -0.00001 0.00000 0.00002 0.00001 2.05424 R48 2.05555 -0.00007 0.00000 -0.00123 -0.00049 2.05506 A1 1.69127 -0.00058 0.00000 0.02057 0.00837 1.69964 A2 1.91043 0.00048 0.00000 -0.00718 -0.00297 1.90747 A3 2.29970 0.00032 0.00000 -0.02757 -0.01119 2.28851 A4 1.71388 -0.00049 0.00000 0.01167 0.00473 1.71861 A5 1.84731 0.00040 0.00000 0.02727 0.01088 1.85819 A6 1.89549 -0.00043 0.00000 -0.00310 -0.00137 1.89411 A7 2.29085 0.00119 0.00000 0.00080 0.00047 2.29132 A8 1.94947 0.00029 0.00000 0.00681 0.00265 1.95212 A9 1.97489 -0.00125 0.00000 -0.00859 -0.00353 1.97136 A10 2.31583 0.00021 0.00000 0.01227 0.00541 2.32124 A11 1.95828 0.00092 0.00000 0.00819 0.00295 1.96123 A12 1.98999 -0.00099 0.00000 -0.01327 -0.00561 1.98438 A13 1.26105 0.00031 0.00000 -0.02674 -0.01083 1.25022 A14 2.00511 -0.00049 0.00000 -0.02453 -0.00996 1.99515 A15 2.28449 -0.00003 0.00000 0.01523 0.00631 2.29080 A16 1.73045 0.00053 0.00000 0.03505 0.01408 1.74453 A17 1.83219 0.00046 0.00000 0.01926 0.00770 1.83988 A18 1.98842 0.00036 0.00000 0.00621 0.00235 1.99077 A19 1.73594 0.00020 0.00000 -0.04524 -0.01761 1.71833 A20 1.42678 -0.00065 0.00000 -0.01083 -0.00265 1.42413 A21 3.11489 0.00059 0.00000 0.06566 0.02550 3.14040 A22 2.08603 -0.00167 0.00000 0.02115 0.00780 2.09384 A23 1.84004 -0.00025 0.00000 0.03393 0.01390 1.85394 A24 2.35709 0.00193 0.00000 -0.05512 -0.02172 2.33537 A25 2.20082 0.00127 0.00000 -0.01534 -0.00614 2.19468 A26 1.92325 0.00105 0.00000 0.01088 0.00435 1.92760 A27 2.15898 -0.00232 0.00000 0.00459 0.00183 2.16081 A28 2.00798 -0.00073 0.00000 0.00910 0.00364 2.01162 A29 1.83379 0.00054 0.00000 0.00363 0.00145 1.83524 A30 1.93026 0.00006 0.00000 0.00047 0.00019 1.93045 A31 1.93042 -0.00002 0.00000 0.00103 0.00041 1.93083 A32 1.93260 -0.00022 0.00000 -0.00176 -0.00071 1.93189 A33 1.93292 -0.00025 0.00000 -0.00190 -0.00076 1.93216 A34 1.90344 -0.00008 0.00000 -0.00132 -0.00053 1.90291 A35 2.17557 0.00028 0.00000 0.00571 0.00228 2.17785 A36 1.95409 -0.00065 0.00000 -0.00495 -0.00198 1.95211 A37 2.15346 0.00037 0.00000 -0.00087 -0.00035 2.15311 A38 2.00165 -0.00016 0.00000 -0.00058 -0.00023 2.00142 A39 1.83973 -0.00016 0.00000 -0.00084 -0.00034 1.83939 A40 1.93695 0.00001 0.00000 0.00140 0.00056 1.93751 A41 1.93860 -0.00011 0.00000 -0.00008 -0.00003 1.93857 A42 1.92829 0.00007 0.00000 0.00023 0.00009 1.92838 A43 1.92429 0.00009 0.00000 -0.00055 -0.00022 1.92407 A44 1.89598 0.00009 0.00000 -0.00016 -0.00007 1.89591 A45 2.12259 -0.00023 0.00000 -0.00044 -0.00018 2.12242 A46 2.08925 -0.00031 0.00000 -0.00289 -0.00115 2.08810 A47 2.06567 0.00054 0.00000 0.00351 0.00140 2.06707 A48 2.10650 -0.00018 0.00000 -0.00163 -0.00066 2.10584 A49 2.07892 0.00008 0.00000 0.00057 0.00023 2.07915 A50 2.09741 0.00011 0.00000 0.00102 0.00041 2.09782 A51 2.09798 -0.00013 0.00000 -0.00084 -0.00034 2.09764 A52 2.08924 0.00002 0.00000 0.00019 0.00008 2.08932 A53 2.09595 0.00011 0.00000 0.00065 0.00026 2.09622 A54 2.09258 -0.00000 0.00000 0.00077 0.00030 2.09288 A55 2.09542 0.00001 0.00000 -0.00056 -0.00023 2.09520 A56 2.09515 -0.00001 0.00000 -0.00028 -0.00012 2.09504 A57 2.09507 0.00008 0.00000 0.00050 0.00020 2.09528 A58 2.09656 0.00008 0.00000 0.00087 0.00035 2.09691 A59 2.09148 -0.00015 0.00000 -0.00139 -0.00056 2.09092 A60 2.10811 -0.00030 0.00000 -0.00255 -0.00102 2.10709 A61 2.08007 0.00029 0.00000 0.00217 0.00087 2.08094 A62 2.09444 0.00002 0.00000 0.00059 0.00024 2.09467 A63 2.21957 0.00021 0.00000 -0.00820 -0.00328 2.21629 A64 2.00318 -0.00001 0.00000 0.01022 0.00409 2.00727 A65 2.05906 -0.00022 0.00000 -0.00144 -0.00059 2.05847 A66 2.10533 0.00014 0.00000 0.00167 0.00065 2.10598 A67 2.10884 -0.00002 0.00000 0.00116 0.00046 2.10930 A68 2.06886 -0.00012 0.00000 -0.00312 -0.00125 2.06761 A69 2.10834 -0.00010 0.00000 -0.00118 -0.00048 2.10787 A70 2.07679 0.00007 0.00000 0.00132 0.00053 2.07731 A71 2.09805 0.00003 0.00000 -0.00013 -0.00005 2.09800 A72 2.08152 0.00006 0.00000 0.00038 0.00014 2.08167 A73 2.10143 -0.00006 0.00000 -0.00047 -0.00019 2.10124 A74 2.10013 0.00001 0.00000 0.00026 0.00010 2.10023 A75 2.09266 0.00010 0.00000 0.00095 0.00037 2.09304 A76 2.10127 -0.00003 0.00000 -0.00068 -0.00027 2.10100 A77 2.08906 -0.00007 0.00000 -0.00022 -0.00008 2.08897 A78 2.11875 0.00003 0.00000 0.00055 0.00021 2.11896 A79 2.08001 0.00004 0.00000 0.00074 0.00030 2.08031 A80 2.08441 -0.00007 0.00000 -0.00125 -0.00050 2.08392 D1 1.18274 0.00092 0.00000 0.00253 0.00083 1.18357 D2 -1.53593 0.00059 0.00000 0.00718 0.00277 -1.53316 D3 2.94991 0.00026 0.00000 0.02162 0.00856 2.95846 D4 0.23124 -0.00007 0.00000 0.02628 0.01049 0.24173 D5 -0.88504 0.00076 0.00000 -0.04287 -0.01718 -0.90223 D6 2.67948 0.00042 0.00000 -0.03822 -0.01525 2.66423 D7 -1.20840 0.00110 0.00000 -0.05583 -0.02237 -1.23077 D8 1.93981 0.00076 0.00000 -0.05016 -0.02002 1.91980 D9 3.13949 0.00082 0.00000 -0.05473 -0.02193 3.11756 D10 0.00452 0.00048 0.00000 -0.04906 -0.01957 -0.01506 D11 1.18330 0.00135 0.00000 -0.06303 -0.02522 1.15808 D12 -1.95167 0.00101 0.00000 -0.05736 -0.02286 -1.97453 D13 1.38181 0.00015 0.00000 0.02265 0.00902 1.39082 D14 -1.81770 -0.00010 0.00000 0.03481 0.01388 -1.80383 D15 -0.62342 0.00036 0.00000 -0.01911 -0.00760 -0.63102 D16 2.46026 0.00011 0.00000 -0.00695 -0.00274 2.45752 D17 -2.44888 0.00090 0.00000 -0.04252 -0.01700 -2.46588 D18 0.63480 0.00065 0.00000 -0.03036 -0.01214 0.62266 D19 0.40301 0.00091 0.00000 0.05993 0.02398 0.42700 D20 -2.51222 0.00020 0.00000 0.01968 0.00794 -2.50427 D21 3.11693 0.00155 0.00000 0.05813 0.02320 3.14012 D22 0.20170 0.00084 0.00000 0.01788 0.00715 0.20885 D23 -1.07205 -0.00014 0.00000 0.00512 0.00234 -1.06971 D24 -2.67841 -0.00103 0.00000 -0.03030 -0.01198 -2.69039 D25 0.58062 0.00076 0.00000 0.00471 0.00194 0.58256 D26 1.84004 0.00077 0.00000 0.04811 0.01941 1.85945 D27 0.23368 -0.00012 0.00000 0.01269 0.00509 0.23877 D28 -2.79047 0.00166 0.00000 0.04770 0.01901 -2.77146 D29 0.56574 0.00015 0.00000 -0.02467 -0.01032 0.55542 D30 -2.59238 0.00052 0.00000 0.01062 0.00538 -2.58701 D31 2.54366 -0.00050 0.00000 -0.06122 -0.02528 2.51838 D32 -0.61447 -0.00013 0.00000 -0.02593 -0.00958 -0.62405 D33 -1.68133 0.00024 0.00000 -0.03465 -0.01451 -1.69584 D34 1.44373 0.00062 0.00000 0.00065 0.00119 1.44492 D35 0.48192 -0.00077 0.00000 -0.01899 -0.00754 0.47438 D36 -2.77578 -0.00074 0.00000 -0.01693 -0.00671 -2.78250 D37 1.86589 0.00002 0.00000 -0.03683 -0.01484 1.85105 D38 -1.39181 0.00006 0.00000 -0.03476 -0.01402 -1.40583 D39 -2.54312 0.00104 0.00000 0.01740 0.00701 -2.53611 D40 0.48236 0.00108 0.00000 0.01947 0.00783 0.49020 D41 0.41723 0.00127 0.00000 0.06260 0.02527 0.44250 D42 -2.73339 0.00171 0.00000 0.05544 0.02236 -2.71104 D43 -2.06477 0.00052 0.00000 0.31252 0.12505 -1.93971 D44 1.06779 0.00097 0.00000 0.30536 0.12214 1.18993 D45 -1.66789 0.00001 0.00000 0.01508 0.00601 -1.66188 D46 1.48543 -0.00004 0.00000 0.02598 0.01037 1.49580 D47 0.81665 0.00070 0.00000 -0.24055 -0.09620 0.72046 D48 -2.31321 0.00065 0.00000 -0.22965 -0.09184 -2.40505 D49 -0.22438 -0.00013 0.00000 -0.04619 -0.01850 -0.24289 D50 2.93487 -0.00012 0.00000 -0.05393 -0.02159 2.91328 D51 2.92536 -0.00053 0.00000 -0.03975 -0.01588 2.90948 D52 -0.19857 -0.00052 0.00000 -0.04749 -0.01897 -0.21754 D53 3.13713 -0.00008 0.00000 -0.00247 -0.00098 3.13615 D54 0.01269 -0.00011 0.00000 -0.00973 -0.00390 0.00879 D55 3.13126 -0.00003 0.00000 0.00202 0.00081 3.13206 D56 -1.06587 0.00005 0.00000 0.00229 0.00092 -1.06495 D57 1.04473 -0.00003 0.00000 0.00162 0.00065 1.04538 D58 3.09338 0.00016 0.00000 0.00398 0.00159 3.09498 D59 -0.03666 0.00010 0.00000 0.01466 0.00586 -0.03080 D60 -3.08559 -0.00002 0.00000 -0.01033 -0.00413 -3.08972 D61 -0.99762 -0.00003 0.00000 -0.00981 -0.00392 -1.00154 D62 1.11353 0.00002 0.00000 -0.00912 -0.00365 1.10988 D63 3.03622 -0.00002 0.00000 0.00804 0.00322 3.03944 D64 -0.07656 0.00003 0.00000 0.01002 0.00401 -0.07255 D65 0.00922 -0.00000 0.00000 0.00642 0.00257 0.01179 D66 -3.10356 0.00005 0.00000 0.00839 0.00336 -3.10020 D67 -3.05966 0.00002 0.00000 -0.01207 -0.00483 -3.06449 D68 0.11819 -0.00008 0.00000 -0.01882 -0.00753 0.11066 D69 -0.03041 0.00001 0.00000 -0.01032 -0.00413 -0.03454 D70 -3.13574 -0.00009 0.00000 -0.01707 -0.00683 3.14061 D71 0.01014 0.00003 0.00000 0.00409 0.00164 0.01178 D72 -3.13584 0.00009 0.00000 0.00455 0.00182 -3.13402 D73 3.12262 -0.00003 0.00000 0.00208 0.00083 3.12345 D74 -0.02337 0.00003 0.00000 0.00255 0.00102 -0.02235 D75 -0.00879 -0.00005 0.00000 -0.01085 -0.00434 -0.01313 D76 3.14127 0.00001 0.00000 -0.00061 -0.00024 3.14102 D77 3.13722 -0.00012 0.00000 -0.01131 -0.00452 3.13269 D78 0.00408 -0.00005 0.00000 -0.00107 -0.00043 0.00365 D79 -0.01228 0.00006 0.00000 0.00692 0.00277 -0.00951 D80 -3.14102 0.00003 0.00000 0.00858 0.00343 -3.13759 D81 3.12085 -0.00000 0.00000 -0.00332 -0.00133 3.11952 D82 -0.00789 -0.00004 0.00000 -0.00166 -0.00067 -0.00856 D83 0.03219 -0.00004 0.00000 0.00370 0.00148 0.03367 D84 3.13722 0.00006 0.00000 0.01054 0.00422 3.14143 D85 -3.12222 -0.00001 0.00000 0.00207 0.00083 -3.12139 D86 -0.01719 0.00010 0.00000 0.00891 0.00356 -0.01363 D87 3.10405 -0.00041 0.00000 -0.01532 -0.00614 3.09791 D88 -0.01903 -0.00014 0.00000 0.00354 0.00141 -0.01762 D89 0.02200 -0.00016 0.00000 -0.02815 -0.01126 0.01074 D90 -3.10108 0.00011 0.00000 -0.00929 -0.00371 -3.10478 D91 -3.13083 0.00036 0.00000 0.01996 0.00797 -3.12285 D92 0.01640 0.00032 0.00000 0.01248 0.00498 0.02138 D93 -0.04149 0.00015 0.00000 0.03064 0.01226 -0.02923 D94 3.10574 0.00011 0.00000 0.02316 0.00926 3.11500 D95 0.00601 0.00007 0.00000 0.00811 0.00324 0.00926 D96 -3.13861 0.00013 0.00000 0.01321 0.00528 -3.13332 D97 3.12951 -0.00020 0.00000 -0.01029 -0.00411 3.12539 D98 -0.01511 -0.00014 0.00000 -0.00519 -0.00207 -0.01719 D99 -0.01550 0.00004 0.00000 0.01050 0.00420 -0.01130 D100 -3.14157 -0.00001 0.00000 -0.00118 -0.00047 3.14114 D101 3.12916 -0.00002 0.00000 0.00533 0.00214 3.13130 D102 0.00309 -0.00007 0.00000 -0.00634 -0.00254 0.00055 D103 -0.00365 -0.00005 0.00000 -0.00818 -0.00327 -0.00692 D104 -3.12392 -0.00007 0.00000 -0.01104 -0.00442 -3.12835 D105 3.12244 0.00000 0.00000 0.00349 0.00140 3.12383 D106 0.00216 -0.00001 0.00000 0.00062 0.00025 0.00241 D107 0.03271 -0.00004 0.00000 -0.01268 -0.00508 0.02763 D108 -3.11453 0.00000 0.00000 -0.00517 -0.00208 -3.11660 D109 -3.13005 -0.00003 0.00000 -0.00984 -0.00394 -3.13398 D110 0.00590 0.00002 0.00000 -0.00233 -0.00094 0.00496 Item Value Threshold Converged? Maximum Force 0.014859 0.000450 NO RMS Force 0.001134 0.000300 NO Maximum Displacement 0.135888 0.001800 NO RMS Displacement 0.032568 0.001200 NO Predicted change in Energy=-4.039425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.319493 -0.177269 -0.308718 2 6 0 0.216269 -0.610689 1.037634 3 6 0 1.173803 -0.663148 2.076930 4 6 0 2.341027 0.033088 2.317404 5 6 0 2.674321 -1.611404 -0.553986 6 6 0 1.472459 -1.574308 -0.929196 7 6 0 0.649821 -2.421675 -1.830866 8 8 0 -0.562619 -2.392478 -1.923047 9 8 0 1.435564 -3.258564 -2.536959 10 6 0 0.741548 -4.135054 -3.441704 11 1 0 1.522791 -4.721833 -3.925533 12 1 0 0.052809 -4.784838 -2.895472 13 1 0 0.178016 -3.558748 -4.179825 14 6 0 4.023520 -1.652646 -0.134504 15 8 0 4.888498 -0.852835 -0.478716 16 8 0 4.265713 -2.709708 0.693687 17 6 0 5.630793 -2.844406 1.108090 18 1 0 5.662116 -3.753422 1.710609 19 1 0 6.295583 -2.934483 0.244606 20 1 0 5.947721 -1.983188 1.705077 21 1 0 3.067077 -0.504857 2.928133 22 6 0 2.716151 1.405633 2.022317 23 6 0 1.751912 2.430292 1.922195 24 6 0 2.139881 3.755238 1.759506 25 6 0 3.495525 4.085737 1.679010 26 6 0 4.464631 3.083048 1.778110 27 6 0 4.080768 1.759680 1.967939 28 1 0 4.834475 0.980763 2.044740 29 1 0 5.519588 3.336203 1.719768 30 1 0 3.796243 5.122171 1.551294 31 1 0 1.384551 4.532828 1.691196 32 1 0 0.700089 2.175379 2.001613 33 1 0 1.045615 -1.538612 2.716084 34 1 0 -0.597162 -1.322516 1.173148 35 1 0 -0.582239 -0.462017 -0.848377 36 6 0 0.847469 1.108384 -0.900913 37 6 0 2.189677 1.449997 -1.112984 38 6 0 2.528755 2.659724 -1.720388 39 6 0 1.540771 3.559310 -2.119359 40 6 0 0.199016 3.232875 -1.917638 41 6 0 -0.139541 2.014913 -1.330604 42 1 0 -1.188248 1.759041 -1.198788 43 1 0 -0.586192 3.915334 -2.232903 44 1 0 1.811872 4.500051 -2.591550 45 1 0 3.577668 2.894145 -1.878837 46 1 0 2.986074 0.772634 -0.831981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418158 0.000000 3 C 2.580163 1.414128 0.000000 4 C 3.320748 2.562588 1.380212 0.000000 5 C 2.768052 3.094625 3.173714 3.325706 0.000000 6 C 1.914691 2.524875 3.155344 3.725392 1.259615 7 C 2.731924 3.419931 4.317157 5.108246 2.526966 8 O 2.879467 3.542184 4.691008 5.682953 3.600303 9 O 3.962960 4.612552 5.300252 5.934617 2.860042 10 C 5.065352 5.723769 6.534240 7.286910 4.294570 11 H 5.931470 6.575829 7.254259 7.890060 4.729495 12 H 5.290757 5.737557 6.555130 7.458045 4.735564 13 H 5.141973 5.992862 6.965850 7.732651 4.813563 14 C 3.990852 4.117613 3.740379 3.418236 1.413508 15 O 4.621806 4.918097 4.512900 3.884939 2.341725 16 O 4.794863 4.574076 3.957484 3.723413 2.301192 17 C 6.109900 5.857604 5.055819 4.534863 3.608811 18 H 6.738707 6.323520 5.461587 5.073016 4.317817 19 H 6.604699 6.556445 5.894829 5.361109 3.937236 20 H 6.244491 5.931170 4.966999 4.177147 3.994588 21 H 4.258372 3.422322 2.081847 1.090653 3.674759 22 C 3.699090 3.359251 2.581022 1.453160 3.967568 23 C 3.718625 3.519690 3.150797 2.499966 4.828832 24 C 4.801664 4.825216 4.533895 3.769099 5.868451 25 C 5.675514 5.763792 5.301003 4.261968 6.173982 26 C 5.671568 5.678079 4.995280 3.755367 5.539112 27 C 4.804386 4.628009 3.785818 2.475872 4.438739 28 H 5.221577 4.987466 4.012979 2.681365 4.258987 29 H 6.595470 6.645936 5.916775 4.622877 6.143640 30 H 6.605414 6.778329 6.373649 5.348209 7.143665 31 H 5.226759 5.314865 5.214534 4.642697 6.667528 32 H 3.319252 2.987560 2.878769 2.716949 4.976786 33 H 3.395576 2.089509 1.091507 2.075398 3.653948 34 H 2.085133 1.089372 2.094733 3.432192 3.710667 35 H 1.088777 2.053474 3.417829 4.337370 3.465969 36 C 1.510746 2.666756 3.480282 3.707362 3.294692 37 C 2.606228 3.572943 3.958905 3.714579 3.149529 38 C 3.862923 4.863114 5.224653 4.820604 4.429923 39 C 4.328044 5.395350 5.964282 5.723593 5.520110 40 C 3.772561 4.848393 5.664430 5.723847 5.608362 41 C 2.461833 3.553721 4.528594 4.836197 4.655226 42 H 2.610518 3.548221 4.709204 5.272409 5.166731 43 H 4.612174 5.641387 6.529528 6.659259 6.632838 44 H 5.414410 6.468121 6.990025 6.658197 6.499644 45 H 4.744951 5.664686 5.837892 5.227175 4.782389 46 H 2.878675 3.616747 3.715852 3.298733 2.420353 6 7 8 9 10 6 C 0.000000 7 C 1.485857 0.000000 8 O 2.408046 1.216290 0.000000 9 O 2.328730 1.347717 2.262682 0.000000 10 C 3.661194 2.353482 2.654005 1.438212 0.000000 11 H 4.345973 3.231166 3.712786 2.019134 1.090294 12 H 4.023574 2.659765 2.654760 2.090467 1.093137 13 H 4.022459 2.652007 2.646086 2.090584 1.092941 14 C 2.673122 3.853685 4.977842 3.879211 5.279324 15 O 3.520338 4.717621 5.845620 4.684726 6.062133 16 O 3.424200 4.419389 5.500974 4.329903 5.617188 17 C 4.801607 5.798814 6.910166 5.572958 6.802287 18 H 5.410206 6.280023 7.335049 6.012525 7.134701 19 H 5.146884 6.036985 7.213004 5.609093 6.773297 20 H 5.209083 6.384583 7.464270 6.323054 7.630473 21 H 4.308772 5.671453 6.346003 6.333401 7.691633 22 C 4.374728 5.810768 6.382936 6.646927 8.028312 23 C 4.923957 6.232308 6.588023 7.235138 8.537916 24 C 6.006549 7.298308 7.658924 8.255247 9.553252 25 C 6.552224 7.922352 8.450480 8.715308 10.069135 26 C 6.162269 7.607854 8.303805 8.246885 9.654470 27 C 5.129536 6.609541 7.344469 7.243893 8.669631 28 H 5.164866 6.641403 7.500048 7.107493 8.545449 29 H 6.892705 8.335154 9.114885 8.848160 10.261098 30 H 7.509703 8.845823 9.356317 9.618905 10.952506 31 H 6.646149 7.830061 8.050719 8.864857 10.094171 32 H 4.821447 5.985259 6.153267 7.118096 8.333845 33 H 3.670358 4.648785 4.983677 5.541187 6.689717 34 H 2.960841 3.433252 3.276040 4.652436 5.567708 35 H 2.337843 2.514661 2.209520 3.839729 4.687105 36 C 2.754678 3.655844 3.910132 4.700291 5.827562 37 C 3.113616 4.228044 4.795409 4.976639 6.221961 38 C 4.434949 5.418783 5.926416 6.073548 7.233674 39 C 5.270218 6.053859 6.315581 6.831462 7.847967 40 C 5.070275 5.673155 5.676681 6.637122 7.543440 41 C 3.955020 4.533946 4.467110 5.634342 6.561642 42 H 4.273553 4.610467 4.260407 5.818200 6.595084 43 H 6.006153 6.468929 6.315461 7.459542 8.248202 44 H 6.306859 7.059695 7.320659 7.767927 8.742619 45 H 5.029990 6.068981 6.715081 6.548096 7.739236 46 H 2.794391 4.081600 4.878686 4.643446 5.994493 11 12 13 14 15 11 H 0.000000 12 H 1.796063 0.000000 13 H 1.796065 1.780038 0.000000 14 C 5.481374 5.761954 5.897944 0.000000 15 O 6.178809 6.684702 6.573341 1.227341 0.000000 16 O 5.736677 5.910735 6.417262 1.364528 2.282623 17 C 6.762971 7.134963 7.629227 2.355347 2.652416 18 H 7.059598 7.331038 8.050494 3.240787 3.715512 19 H 6.585152 7.228841 7.575614 2.636115 2.614639 20 H 7.667069 7.985254 8.390706 2.682511 2.677424 21 H 8.193927 7.830608 8.258086 3.407631 3.878825 22 C 8.622463 8.342659 8.339890 3.964109 4.009356 23 C 9.241283 8.840530 8.693699 5.104958 5.136290 24 C 10.225517 9.947743 9.623874 6.031632 5.813680 25 C 10.624305 10.557711 10.186754 6.041245 5.566475 26 C 10.104560 10.159240 9.898763 5.126350 4.556764 27 C 9.126131 9.094390 9.017324 4.008430 3.669302 28 H 8.895561 8.972858 9.001943 3.513061 3.119748 29 H 10.619593 10.823004 10.529859 5.528576 4.772802 30 H 11.492112 11.486333 11.013430 6.985106 6.404269 31 H 10.826611 10.470432 10.069668 6.968315 6.781705 32 H 9.131234 8.534930 8.447659 5.501088 5.732790 33 H 7.380492 6.558445 7.237903 4.123926 5.044282 34 H 6.484297 5.381803 5.852859 4.813486 5.748193 35 H 5.660925 4.825004 4.611537 4.810429 5.497123 36 C 6.602713 6.272145 5.742957 4.277612 4.511602 37 C 6.815178 6.827637 6.208044 3.734541 3.604021 38 C 7.769299 7.933009 7.088314 4.831758 4.410012 39 C 8.475843 8.511239 7.534545 6.104767 5.776332 40 C 8.310319 8.078444 7.158497 6.455595 6.383946 41 C 7.408154 6.980145 6.267743 5.675625 5.850715 42 H 7.535688 6.873231 6.247570 6.319401 6.653363 43 H 9.050605 8.748732 7.761213 7.526960 7.468925 44 H 9.322351 9.454937 8.374744 6.984564 6.525572 45 H 8.149516 8.510285 7.648007 4.890275 4.209332 46 H 6.473054 6.614191 6.152570 2.728507 2.527086 16 17 18 19 20 16 O 0.000000 17 C 1.432940 0.000000 18 H 2.018269 1.091018 0.000000 19 H 2.091070 1.093465 1.794745 0.000000 20 H 2.092819 1.094775 1.793134 1.777342 0.000000 21 H 3.360185 3.919016 4.332409 4.850531 3.461133 22 C 4.593738 5.233907 5.949094 5.899932 4.693378 23 C 5.852181 6.597797 7.319343 7.227729 6.093502 24 C 6.888444 7.494406 8.293884 8.019797 6.887100 25 C 6.909567 7.274077 8.133113 7.692940 6.545670 26 C 5.896741 6.078122 6.940882 6.474156 5.279359 27 C 4.651166 4.933510 5.741182 5.469044 4.190903 28 H 3.970946 4.017879 4.817586 4.550216 3.184288 29 H 6.259240 6.211799 7.091063 6.488433 5.336612 30 H 7.892669 8.187085 9.070998 8.536030 7.425539 31 H 7.858145 8.531950 9.325227 9.053816 7.954946 32 H 6.187764 7.092847 7.736736 7.778645 6.702183 33 H 3.978766 5.031361 5.218087 5.968151 5.024980 34 H 5.079541 6.411538 6.736225 7.139368 6.599616 35 H 5.561719 6.935800 7.508244 7.390003 7.174571 36 C 5.367025 6.522333 7.323798 6.880330 6.508577 37 C 4.987698 5.934336 6.863387 6.158342 5.818171 38 C 6.138043 6.922310 7.919478 7.024624 6.706695 39 C 7.391828 8.255440 9.226602 8.388439 8.047782 40 C 7.659721 8.694399 9.582170 8.937546 8.566153 41 C 6.769494 7.928239 8.728223 8.269742 7.890179 42 H 7.300470 8.544749 9.261712 8.950993 8.564973 43 H 8.717631 9.772780 10.649059 10.020822 9.643250 44 H 8.294259 9.067114 10.072376 9.133440 8.809009 45 H 6.204390 6.787343 7.837040 6.772664 6.499997 46 H 4.011464 4.882765 5.840475 5.084743 4.775204 21 22 23 24 25 21 H 0.000000 22 C 2.143274 0.000000 23 C 3.369966 1.410570 0.000000 24 C 4.513734 2.433475 1.390133 0.000000 25 C 4.776759 2.812159 2.416572 1.397669 0.000000 26 C 4.018554 2.435270 2.793867 2.420051 1.397989 27 C 2.660389 1.410846 2.423919 2.791548 2.415891 28 H 2.472074 2.160629 3.408570 3.878132 3.401089 29 H 4.714733 3.417294 3.880340 3.405817 2.158771 30 H 5.838734 3.898861 3.400451 2.157635 1.086710 31 H 5.453363 3.414988 2.146851 1.086202 2.157834 32 H 3.693879 2.158111 1.085182 2.151180 3.401177 33 H 2.280333 3.455514 4.108688 5.489746 6.221807 34 H 4.144295 4.375149 4.490300 5.798173 6.801116 35 H 5.251797 4.754827 4.635708 5.656522 6.610439 36 C 4.710711 3.482183 3.245828 3.969130 4.746876 37 C 4.574047 3.179505 3.219461 3.683451 4.055563 38 C 5.649169 3.951671 3.731560 3.668928 3.811045 39 C 6.657645 4.813867 4.201598 3.929747 4.304160 40 C 6.758543 5.019763 4.218998 4.190609 4.952799 41 C 5.896480 4.446153 3.785609 4.215836 5.153619 42 H 6.345431 5.073928 4.340007 4.879831 5.969335 43 H 7.714970 5.942303 4.993689 4.836986 5.656193 44 H 7.555895 5.628580 4.966024 4.426513 4.609124 45 H 5.909389 4.263435 4.242215 4.005777 3.752986 46 H 3.972028 2.936080 3.443323 4.040764 4.188229 26 27 28 29 30 26 C 0.000000 27 C 1.390931 0.000000 28 H 2.151157 1.086593 0.000000 29 H 1.086474 2.148771 2.474487 0.000000 30 H 2.157826 3.400132 4.297985 2.487566 0.000000 31 H 3.405335 3.877695 4.964286 4.304795 2.486595 32 H 3.878865 3.406308 4.303733 4.965332 4.297969 33 H 5.824878 4.544293 4.599284 6.691255 7.299912 34 H 6.737709 5.658149 5.963846 7.708248 7.808905 35 H 6.703493 5.883129 6.308133 7.632440 7.490840 36 C 4.915315 4.371352 4.958768 5.801711 5.551493 37 C 4.025009 3.628252 4.145643 4.761362 4.812930 38 C 4.020734 4.101534 4.723499 4.608403 4.286499 39 C 4.895513 5.137729 5.902297 5.533503 4.582944 40 C 5.645925 5.686476 6.500764 6.445920 5.342562 41 C 5.657156 5.362512 6.099447 6.563255 5.783665 42 H 6.524566 6.147413 6.884721 7.483347 6.612015 43 H 6.503210 6.638858 7.502904 7.296544 5.914587 44 H 5.304616 5.783291 6.558712 5.804236 4.635506 45 H 3.767711 4.042005 4.542582 4.112958 4.096055 46 H 3.786386 3.164201 3.425702 4.416107 5.025420 31 32 33 34 35 31 H 0.000000 32 H 2.474351 0.000000 33 H 6.166656 3.797840 0.000000 34 H 6.203274 3.821581 2.264082 0.000000 35 H 5.938533 4.089335 4.063785 2.197099 0.000000 36 C 4.328314 3.095941 4.486481 3.506845 2.124378 37 C 4.244467 3.527855 4.990232 4.547494 3.377771 38 C 4.056677 4.175153 6.285540 5.831136 4.492656 39 C 3.936048 4.427688 7.043827 6.264471 4.721614 40 C 4.014854 4.090219 6.704863 5.562234 3.925036 41 C 4.218297 3.440115 5.514328 4.197216 2.561973 42 H 4.760798 3.739213 5.584879 3.933377 2.328762 43 H 4.434376 4.755322 7.543262 6.247910 4.591093 44 H 4.304137 5.266622 8.076111 7.340210 5.778628 45 H 4.498908 4.884155 6.868327 6.672635 5.443391 46 H 4.803161 3.901625 4.657897 4.609748 3.775909 36 37 38 39 40 36 C 0.000000 37 C 1.401141 0.000000 38 C 2.430005 1.395476 0.000000 39 C 2.823530 2.425505 1.394470 0.000000 40 C 2.442884 2.790852 2.407300 1.395549 0.000000 41 C 1.407344 2.406604 2.772638 2.414694 1.393794 42 H 2.157829 3.393118 3.859976 3.396464 2.147891 43 H 3.421776 3.877829 3.397371 2.159541 1.087058 44 H 3.910465 3.410531 2.158622 1.086947 2.158981 45 H 3.405770 2.144438 1.086405 2.156211 3.395811 46 H 2.165897 1.082604 2.135302 3.392905 3.872870 41 42 43 44 45 41 C 0.000000 42 H 1.087489 0.000000 43 H 2.150638 2.466063 0.000000 44 H 3.402045 4.295771 2.494240 0.000000 45 H 3.858919 4.946199 4.301851 2.490970 0.000000 46 H 3.400198 4.304940 4.959862 4.285845 2.438585 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.620976 1.370836 1.096450 2 6 0 -0.504378 0.564050 2.256913 3 6 0 0.009931 -0.740683 2.438346 4 6 0 0.924544 -1.498139 1.734977 5 6 0 -1.633153 -0.809491 -0.276060 6 6 0 -1.941635 0.316930 0.195793 7 6 0 -3.195484 1.113848 0.219366 8 8 0 -3.402252 2.092895 0.910797 9 8 0 -4.101819 0.590640 -0.629841 10 6 0 -5.362335 1.281034 -0.683787 11 1 0 -5.955950 0.733623 -1.416387 12 1 0 -5.849638 1.269235 0.294654 13 1 0 -5.220263 2.317953 -0.998641 14 6 0 -1.287164 -2.072923 -0.807130 15 8 0 -0.556331 -2.248228 -1.777449 16 8 0 -1.881881 -3.091991 -0.121747 17 6 0 -1.619966 -4.399147 -0.647166 18 1 0 -2.203027 -5.082330 -0.027795 19 1 0 -1.930848 -4.470821 -1.693053 20 1 0 -0.554873 -4.643655 -0.581403 21 1 0 0.793884 -2.575431 1.844034 22 6 0 2.113804 -1.117788 0.991562 23 6 0 2.846209 0.044173 1.312711 24 6 0 4.046166 0.325931 0.669916 25 6 0 4.534644 -0.536089 -0.315878 26 6 0 3.822538 -1.693095 -0.645445 27 6 0 2.635282 -1.992003 0.014682 28 1 0 2.082170 -2.891364 -0.242028 29 1 0 4.200692 -2.367719 -1.408536 30 1 0 5.472680 -0.313344 -0.817289 31 1 0 4.601131 1.221457 0.934266 32 1 0 2.475207 0.704421 2.089918 33 1 0 -0.554361 -1.310389 3.178884 34 1 0 -1.228658 0.845143 3.020547 35 1 0 -1.236495 2.239898 1.322948 36 6 0 0.398328 1.763434 0.052783 37 6 0 0.843279 0.986574 -1.025041 38 6 0 1.757126 1.502519 -1.944844 39 6 0 2.255578 2.797402 -1.805671 40 6 0 1.820408 3.585086 -0.739022 41 6 0 0.891225 3.076686 0.166964 42 1 0 0.540335 3.705991 0.981509 43 1 0 2.187827 4.601255 -0.620283 44 1 0 2.967496 3.192922 -2.525526 45 1 0 2.078208 0.879505 -2.774926 46 1 0 0.468909 -0.017736 -1.177487 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2708188 0.1787407 0.1351994 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2295.4684927541 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.35D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 -0.000797 -0.000425 -0.003276 Ang= -0.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12271380 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.000128803 0.001205322 -0.000953218 2 6 -0.000395543 -0.000275438 -0.000255070 3 6 0.003734296 0.000914309 0.001832987 4 6 -0.001415879 -0.003251931 -0.003212906 5 6 -0.000411730 -0.004788908 0.002360437 6 6 0.001532207 0.002737987 -0.003120863 7 6 -0.001580413 0.001168798 0.000915145 8 8 0.001165363 -0.001805652 -0.000886634 9 8 -0.000777332 -0.000060575 -0.000391654 10 6 0.000016994 0.000445619 0.000733903 11 1 -0.000169985 -0.000007976 -0.000061871 12 1 -0.000076416 -0.000127973 0.000069909 13 1 -0.000056423 0.000161209 -0.000173077 14 6 0.000757120 0.002012241 -0.000183101 15 8 -0.000389831 -0.000180472 0.000430648 16 8 -0.000364555 0.000001514 -0.000283468 17 6 0.000125339 0.000211626 0.000189246 18 1 -0.000061085 -0.000004990 -0.000045730 19 1 -0.000022680 -0.000021384 -0.000045659 20 1 -0.000049480 -0.000008522 -0.000038878 21 1 -0.000408836 0.001010552 0.001350922 22 6 -0.000844197 0.000828945 0.001185545 23 6 -0.000108154 -0.000343537 -0.000239308 24 6 0.000072868 -0.000002933 -0.000358480 25 6 0.000020128 0.000032804 0.000085836 26 6 -0.000068112 0.000100236 0.000249273 27 6 -0.000213933 -0.000338480 -0.000473996 28 1 0.000040248 0.000001371 -0.000004942 29 1 0.000018513 -0.000022444 -0.000063115 30 1 0.000016572 -0.000015538 -0.000062988 31 1 -0.000015101 0.000024666 0.000109571 32 1 0.000041725 -0.000035543 -0.000045006 33 1 -0.000125467 0.000283717 0.000341080 34 1 -0.000255781 0.000222283 0.000400672 35 1 0.000401107 -0.000362553 0.000036225 36 6 0.000055426 0.000845352 0.000735735 37 6 -0.000419532 -0.000134665 -0.000562417 38 6 0.000032479 -0.000028003 0.000094374 39 6 -0.000069058 0.000094372 0.000083570 40 6 -0.000001825 -0.000061158 -0.000125065 41 6 0.000131013 -0.000260733 0.000206095 42 1 -0.000169227 0.000019783 0.000089074 43 1 -0.000023391 -0.000015931 0.000037441 44 1 0.000008681 -0.000019440 -0.000052315 45 1 0.000018687 -0.000022539 0.000041838 46 1 0.000176398 -0.000125386 0.000060236 ------------------------------------------------------------------- Cartesian Forces: Max 0.004788908 RMS 0.000926711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003679633 RMS 0.000474594 Search for a saddle point. Step number 43 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01978 -0.00040 0.00179 0.00470 0.01106 Eigenvalues --- 0.01151 0.01194 0.01235 0.01494 0.01666 Eigenvalues --- 0.01747 0.01818 0.01906 0.02002 0.02108 Eigenvalues --- 0.02111 0.02126 0.02127 0.02139 0.02150 Eigenvalues --- 0.02151 0.02152 0.02157 0.02162 0.02164 Eigenvalues --- 0.02171 0.02199 0.02293 0.02306 0.02383 Eigenvalues --- 0.02503 0.02814 0.04071 0.04122 0.04763 Eigenvalues --- 0.05354 0.05530 0.06622 0.06877 0.07329 Eigenvalues --- 0.07806 0.08321 0.09213 0.10163 0.10173 Eigenvalues --- 0.10637 0.10644 0.13477 0.14827 0.15747 Eigenvalues --- 0.15969 0.15994 0.15995 0.15998 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16005 Eigenvalues --- 0.16006 0.16012 0.16018 0.16024 0.16050 Eigenvalues --- 0.16078 0.16157 0.18117 0.20326 0.22000 Eigenvalues --- 0.22008 0.22018 0.22028 0.22481 0.23519 Eigenvalues --- 0.23746 0.24864 0.24904 0.25013 0.25065 Eigenvalues --- 0.25092 0.25915 0.28880 0.29873 0.31552 Eigenvalues --- 0.31885 0.32875 0.34423 0.34438 0.34443 Eigenvalues --- 0.34452 0.34455 0.34512 0.34751 0.34757 Eigenvalues --- 0.34778 0.34779 0.34891 0.34978 0.35149 Eigenvalues --- 0.35151 0.35174 0.35175 0.35182 0.35188 Eigenvalues --- 0.35198 0.35464 0.35761 0.36303 0.37115 Eigenvalues --- 0.37815 0.39801 0.40101 0.41598 0.41761 Eigenvalues --- 0.42041 0.42096 0.44973 0.45344 0.45713 Eigenvalues --- 0.45936 0.46395 0.46413 0.46469 0.46737 Eigenvalues --- 0.47781 0.54744 0.55219 0.59762 0.64814 Eigenvalues --- 0.96844 0.97834 Eigenvectors required to have negative eigenvalues: R2 R9 D44 D5 D13 1 -0.60378 -0.45833 0.19618 -0.19572 0.18945 D6 D14 D43 D25 A24 1 -0.17855 0.17805 0.15844 0.15403 -0.13999 RFO step: Lambda0=6.573121909D-06 Lambda=-7.19331188D-04. Linear search not attempted -- option 19 set. New curvilinear step failed, DQL= 6.22D+00 SP=-2.91D-01. ITry= 1 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.22D+00 SP=-3.07D-01. ITry= 2 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.22D+00 SP=-3.15D-01. ITry= 3 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.23D+00 SP=-3.18D-01. ITry= 4 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.23D+00 SP=-3.24D-01. ITry= 5 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.24D+00 SP=-3.32D-01. ITry= 6 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.25D+00 SP=-3.41D-01. ITry= 7 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.26D+00 SP=-3.50D-01. ITry= 8 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F New curvilinear step failed, DQL= 6.27D+00 SP=-3.59D-01. ITry= 9 IFail=1 DXMaxC= 0.00D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00111476 RMS(Int)= 0.00462585 New curvilinear step failed, DQL= 6.28D+00 SP=-3.55D-01. ITry=10 IFail=1 DXMaxC= 6.20D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F RedQX1 iteration 1 Try 1 RMS(Cart)= 0.02229521 RMS(Int)= 0.42792669 XScale= 0.12959632 RedQX1 iteration 2 Try 1 RMS(Cart)= 0.00445904 RMS(Int)= 0.37870241 XScale= 0.12957845 RedQX1 iteration 3 Try 1 RMS(Cart)= 0.00089181 RMS(Int)= 0.05215737 XScale=106.79034649 RedQX1 iteration 3 Try 2 RMS(Cart)= 0.00089181 RMS(Int)= 0.05122910 XScale= 31.93063448 RedQX1 iteration 3 Try 3 RMS(Cart)= 0.00089182 RMS(Int)= 0.37277282 XScale= 0.13153611 RedQX1 iteration 4 Try 1 RMS(Cart)= 0.00087755 RMS(Int)= 0.37226689 XScale= 0.13170390 RedQX1 iteration 5 Try 1 RMS(Cart)= 0.00017551 RMS(Int)= 0.05080507 XScale= 22.94626948 RedQX1 iteration 5 Try 2 RMS(Cart)= 0.00017551 RMS(Int)= 0.05002838 XScale= 14.61004894 RedQX1 iteration 5 Try 3 RMS(Cart)= 0.00017551 RMS(Int)= 0.04791255 XScale= 6.82787267 RedQX1 iteration 5 Try 4 RMS(Cart)= 0.00017552 RMS(Int)= 0.28387629 XScale= 0.16951813 RedQX1 iteration 6 Try 1 RMS(Cart)= 0.00017467 RMS(Int)= 0.27875787 XScale= 0.17239243 RedQX1 iteration 7 Try 1 RMS(Cart)= 0.00003493 RMS(Int)= 0.04695018 XScale= 5.35313596 RedQX1 iteration 7 Try 2 RMS(Cart)= 0.00003494 RMS(Int)= 0.04548907 XScale= 3.89958262 RedQX1 iteration 7 Try 3 RMS(Cart)= 0.00003494 RMS(Int)= 0.04327588 XScale= 2.46817494 RedQX1 iteration 7 Try 4 RMS(Cart)= 0.00003494 RMS(Int)= 0.04660104 XScale= 1.07078155 RedQX1 iteration 7 Try 5 RMS(Cart)= 0.00003495 RMS(Int)= 0.28069933 XScale= 0.17129065 RedQX1 iteration 8 Try 1 RMS(Cart)= 0.00003490 RMS(Int)= 0.28041156 XScale= 0.17145306 RedQX1 iteration 9 Try 1 RMS(Cart)= 0.00000698 RMS(Int)= 0.05530328 XScale= 0.80559667 RedQX1 iteration 10 Try 1 RMS(Cart)= 0.00000140 RMS(Int)= 0.04773238 XScale= 1.01718525 RedQX1 iteration 10 Try 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.04911140 XScale= 0.96387205 RedQX1 iteration 11 Try 1 RMS(Cart)= 0.00000140 RMS(Int)= 0.04911138 XScale= 0.96387273 RedQX1 iteration 12 Try 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.04798679 XScale= 1.00650402 RedQX1 iteration 12 Try 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.04825144 XScale= 0.99583440 RedQX1 iteration 13 Try 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.04825144 XScale= 0.99583443 RedQX1 iteration 14 Try 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.04803888 XScale= 1.00436938 B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67993 0.00099 0.00000 0.00906 0.00020 2.68013 R2 3.61824 0.00072 0.00000 -0.05061 -0.00111 3.61713 R3 2.05749 -0.00026 0.00000 -0.00018 -0.00000 2.05749 R4 2.85490 -0.00008 0.00000 -0.00349 -0.00008 2.85482 R5 2.67231 0.00087 0.00000 0.00764 0.00017 2.67248 R6 2.05862 0.00010 0.00000 -0.00036 -0.00001 2.05861 R7 2.60822 -0.00368 0.00000 -0.00218 -0.00005 2.60818 R8 2.06265 -0.00001 0.00000 0.00107 0.00002 2.06267 R9 6.28467 -0.00034 0.00000 0.22533 0.00496 6.28963 R10 2.06104 -0.00001 0.00000 0.00024 0.00001 2.06104 R11 2.74607 -0.00012 0.00000 -0.00064 -0.00001 2.74606 R12 2.38033 0.00068 0.00000 0.00975 0.00021 2.38054 R13 2.67114 -0.00006 0.00000 -0.00454 -0.00010 2.67104 R14 2.80786 0.00082 0.00000 0.00832 0.00019 2.80805 R15 2.29846 -0.00114 0.00000 -0.00378 -0.00005 2.29840 R16 2.54682 -0.00097 0.00000 -0.01113 -0.00023 2.54659 R17 2.71783 -0.00051 0.00000 -0.00387 -0.00008 2.71775 R18 2.06036 -0.00009 0.00000 -0.00100 0.00000 2.06036 R19 2.06573 0.00016 0.00000 0.00140 0.00006 2.06579 R20 2.06536 0.00023 0.00000 0.00155 0.00007 2.06543 R21 2.31934 -0.00051 0.00000 0.00143 0.00003 2.31937 R22 2.57858 -0.00034 0.00000 0.00237 0.00006 2.57864 R23 2.70787 -0.00001 0.00000 -0.00118 -0.00002 2.70784 R24 2.06172 -0.00002 0.00000 0.00019 0.00001 2.06173 R25 2.06635 0.00002 0.00000 0.00016 0.00001 2.06635 R26 2.06883 -0.00004 0.00000 0.00023 0.00001 2.06883 R27 2.66559 -0.00021 0.00000 -0.00153 -0.00003 2.66556 R28 2.66611 -0.00025 0.00000 0.00096 0.00002 2.66613 R29 2.62697 0.00009 0.00000 0.00097 0.00002 2.62699 R30 2.05070 -0.00004 0.00000 -0.00126 -0.00003 2.05067 R31 2.64121 0.00002 0.00000 -0.00026 -0.00001 2.64121 R32 2.05262 0.00002 0.00000 -0.00026 -0.00001 2.05262 R33 2.64182 -0.00002 0.00000 0.00021 0.00001 2.64182 R34 2.05358 -0.00000 0.00000 -0.00005 -0.00000 2.05358 R35 2.62848 0.00004 0.00000 0.00011 0.00000 2.62848 R36 2.05314 0.00002 0.00000 0.00012 0.00000 2.05314 R37 2.05336 0.00003 0.00000 0.00079 0.00002 2.05338 R38 2.64777 -0.00027 0.00000 -0.00304 -0.00007 2.64771 R39 2.65950 -0.00025 0.00000 -0.00284 -0.00006 2.65943 R40 2.63707 -0.00005 0.00000 -0.00059 -0.00001 2.63706 R41 2.04582 0.00022 0.00000 0.00353 0.00008 2.04590 R42 2.63517 0.00010 0.00000 0.00135 0.00003 2.63520 R43 2.05301 0.00001 0.00000 0.00002 0.00000 2.05301 R44 2.63721 0.00002 0.00000 0.00088 0.00002 2.63723 R45 2.05403 0.00001 0.00000 0.00011 0.00000 2.05403 R46 2.63389 -0.00004 0.00000 0.00020 0.00000 2.63389 R47 2.05424 -0.00000 0.00000 -0.00007 -0.00000 2.05424 R48 2.05506 0.00017 0.00000 0.00101 0.00002 2.05508 A1 1.69964 0.00010 0.00000 0.01720 0.00038 1.70002 A2 1.90747 0.00014 0.00000 -0.01909 -0.00042 1.90705 A3 2.28851 -0.00056 0.00000 0.00108 0.00002 2.28853 A4 1.71861 -0.00048 0.00000 0.00675 0.00015 1.71876 A5 1.85819 0.00065 0.00000 0.01349 0.00030 1.85849 A6 1.89411 0.00018 0.00000 -0.00879 -0.00019 1.89392 A7 2.29132 0.00023 0.00000 0.00775 0.00017 2.29149 A8 1.95212 0.00022 0.00000 -0.00704 -0.00015 1.95197 A9 1.97136 -0.00028 0.00000 0.00096 0.00002 1.97138 A10 2.32124 -0.00063 0.00000 0.01230 0.00027 2.32151 A11 1.96123 0.00049 0.00000 -0.00403 -0.00009 1.96114 A12 1.98438 0.00019 0.00000 -0.00087 -0.00002 1.98436 A13 1.25022 0.00049 0.00000 -0.04723 -0.00104 1.24918 A14 1.99515 0.00024 0.00000 0.01426 0.00031 1.99546 A15 2.29080 -0.00056 0.00000 -0.00857 -0.00019 2.29061 A16 1.74453 0.00090 0.00000 0.05214 0.00115 1.74568 A17 1.83988 -0.00064 0.00000 -0.01608 -0.00035 1.83953 A18 1.99077 0.00024 0.00000 -0.00319 -0.00007 1.99070 A19 1.71833 0.00041 0.00000 -0.02645 -0.00058 1.71775 A20 1.42413 0.00008 0.00000 -0.01281 -0.00028 1.42385 A21 3.14040 -0.00068 0.00000 0.05392 0.00118 3.14158 A22 2.09384 -0.00117 0.00000 0.02258 0.00050 2.09433 A23 1.85394 -0.00035 0.00000 0.00112 0.00002 1.85396 A24 2.33537 0.00152 0.00000 -0.02253 -0.00050 2.33487 A25 2.19468 0.00182 0.00000 -0.00134 -0.00003 2.19465 A26 1.92760 0.00084 0.00000 0.01797 0.00039 1.92798 A27 2.16081 -0.00267 0.00000 -0.01695 -0.00036 2.16045 A28 2.01162 -0.00192 0.00000 -0.02329 -0.00052 2.01109 A29 1.83524 0.00023 0.00000 0.00195 0.00003 1.83527 A30 1.93045 0.00002 0.00000 -0.00102 -0.00003 1.93042 A31 1.93083 -0.00012 0.00000 -0.00225 -0.00004 1.93079 A32 1.93189 -0.00008 0.00000 -0.00062 -0.00000 1.93189 A33 1.93216 -0.00010 0.00000 -0.00008 -0.00000 1.93215 A34 1.90291 0.00004 0.00000 0.00195 0.00004 1.90295 A35 2.17785 0.00029 0.00000 0.00639 0.00014 2.17799 A36 1.95211 -0.00043 0.00000 -0.00267 -0.00006 1.95205 A37 2.15311 0.00014 0.00000 -0.00350 -0.00008 2.15303 A38 2.00142 -0.00025 0.00000 -0.00363 -0.00008 2.00134 A39 1.83939 -0.00009 0.00000 0.00024 0.00001 1.83940 A40 1.93751 -0.00005 0.00000 0.00096 0.00002 1.93753 A41 1.93857 -0.00003 0.00000 -0.00099 -0.00002 1.93854 A42 1.92838 0.00003 0.00000 -0.00005 -0.00000 1.92838 A43 1.92407 0.00008 0.00000 0.00029 0.00001 1.92408 A44 1.89591 0.00006 0.00000 -0.00042 -0.00001 1.89590 A45 2.12242 -0.00009 0.00000 0.00374 0.00008 2.12250 A46 2.08810 -0.00007 0.00000 -0.00348 -0.00008 2.08802 A47 2.06707 0.00019 0.00000 0.00024 0.00001 2.06708 A48 2.10584 -0.00008 0.00000 -0.00093 -0.00002 2.10582 A49 2.07915 0.00000 0.00000 -0.00116 -0.00003 2.07912 A50 2.09782 0.00008 0.00000 0.00182 0.00004 2.09786 A51 2.09764 -0.00001 0.00000 0.00093 0.00002 2.09767 A52 2.08932 0.00000 0.00000 -0.00004 -0.00000 2.08932 A53 2.09622 0.00001 0.00000 -0.00087 -0.00002 2.09620 A54 2.09288 -0.00003 0.00000 0.00011 0.00000 2.09288 A55 2.09520 0.00004 0.00000 0.00018 0.00000 2.09520 A56 2.09504 -0.00000 0.00000 -0.00024 -0.00001 2.09503 A57 2.09528 0.00002 0.00000 -0.00113 -0.00002 2.09525 A58 2.09691 0.00001 0.00000 0.00010 0.00000 2.09691 A59 2.09092 -0.00003 0.00000 0.00106 0.00002 2.09094 A60 2.10709 -0.00007 0.00000 0.00086 0.00002 2.10710 A61 2.08094 0.00007 0.00000 -0.00088 -0.00002 2.08092 A62 2.09467 0.00000 0.00000 0.00001 0.00000 2.09467 A63 2.21629 0.00031 0.00000 -0.01358 -0.00030 2.21599 A64 2.00727 -0.00050 0.00000 0.00793 0.00017 2.00745 A65 2.05847 0.00019 0.00000 0.00489 0.00011 2.05857 A66 2.10598 -0.00006 0.00000 -0.00154 -0.00003 2.10595 A67 2.10930 0.00005 0.00000 -0.00080 -0.00002 2.10929 A68 2.06761 0.00001 0.00000 0.00203 0.00004 2.06766 A69 2.10787 -0.00003 0.00000 -0.00132 -0.00003 2.10784 A70 2.07731 -0.00003 0.00000 -0.00005 -0.00000 2.07731 A71 2.09800 0.00006 0.00000 0.00137 0.00003 2.09804 A72 2.08167 -0.00003 0.00000 0.00085 0.00002 2.08169 A73 2.10124 0.00001 0.00000 -0.00032 -0.00001 2.10123 A74 2.10023 0.00002 0.00000 -0.00062 -0.00001 2.10021 A75 2.09304 -0.00003 0.00000 -0.00010 -0.00000 2.09303 A76 2.10100 0.00006 0.00000 0.00035 0.00001 2.10101 A77 2.08897 -0.00002 0.00000 -0.00029 -0.00001 2.08897 A78 2.11896 -0.00004 0.00000 -0.00311 -0.00007 2.11889 A79 2.08031 0.00005 0.00000 0.00193 0.00004 2.08035 A80 2.08392 -0.00000 0.00000 0.00116 0.00003 2.08394 D1 1.18357 0.00067 0.00000 0.02172 0.00048 1.18405 D2 -1.53316 0.00024 0.00000 0.01733 0.00038 -1.53278 D3 2.95846 0.00021 0.00000 0.03170 0.00070 2.95916 D4 0.24173 -0.00021 0.00000 0.02731 0.00060 0.24234 D5 -0.90223 -0.00004 0.00000 -0.01738 -0.00038 -0.90261 D6 2.66423 -0.00046 0.00000 -0.02177 -0.00048 2.66375 D7 -1.23077 0.00047 0.00000 0.02780 0.00061 -1.23016 D8 1.91980 0.00003 0.00000 -0.08530 -0.00188 1.91792 D9 3.11756 0.00040 0.00000 0.04255 0.00094 3.11849 D10 -0.01506 -0.00004 0.00000 -0.07055 -0.00155 -0.01661 D11 1.15808 0.00020 0.00000 0.04567 0.00101 1.15909 D12 -1.97453 -0.00024 0.00000 -0.06743 -0.00148 -1.97602 D13 1.39082 0.00050 0.00000 -0.01801 -0.00040 1.39043 D14 -1.80383 0.00041 0.00000 -0.03527 -0.00078 -1.80460 D15 -0.63102 0.00004 0.00000 -0.06007 -0.00132 -0.63234 D16 2.45752 -0.00005 0.00000 -0.07733 -0.00170 2.45581 D17 -2.46588 0.00024 0.00000 -0.06995 -0.00154 -2.46742 D18 0.62266 0.00015 0.00000 -0.08721 -0.00192 0.62074 D19 0.42700 -0.00010 0.00000 0.04220 0.00093 0.42793 D20 -2.50427 -0.00050 0.00000 -0.00439 -0.00010 -2.50437 D21 3.14012 0.00043 0.00000 0.04516 0.00099 3.14112 D22 0.20885 0.00003 0.00000 -0.00143 -0.00003 0.20882 D23 -1.06971 0.00017 0.00000 -0.02584 -0.00057 -1.07028 D24 -2.69039 -0.00101 0.00000 -0.06030 -0.00133 -2.69171 D25 0.58256 -0.00014 0.00000 -0.08568 -0.00188 0.58068 D26 1.85945 0.00060 0.00000 0.02095 0.00046 1.85991 D27 0.23877 -0.00057 0.00000 -0.01350 -0.00030 0.23848 D28 -2.77146 0.00029 0.00000 -0.03888 -0.00085 -2.77232 D29 0.55542 0.00063 0.00000 0.04087 0.00090 0.55632 D30 -2.58701 0.00015 0.00000 0.07823 0.00172 -2.58529 D31 2.51838 0.00064 0.00000 0.03849 0.00085 2.51923 D32 -0.62405 0.00017 0.00000 0.07585 0.00167 -0.62238 D33 -1.69584 0.00104 0.00000 0.05071 0.00112 -1.69472 D34 1.44492 0.00057 0.00000 0.08807 0.00194 1.44686 D35 0.47438 -0.00051 0.00000 0.05459 0.00120 0.47558 D36 -2.78250 -0.00021 0.00000 0.05968 0.00131 -2.78118 D37 1.85105 -0.00045 0.00000 -0.02287 -0.00050 1.85055 D38 -1.40583 -0.00015 0.00000 -0.01778 -0.00039 -1.40622 D39 -2.53611 0.00036 0.00000 0.02822 0.00062 -2.53549 D40 0.49020 0.00066 0.00000 0.03331 0.00073 0.49093 D41 0.44250 -0.00013 0.00000 -0.03313 -0.00073 0.44177 D42 -2.71104 0.00043 0.00000 0.11761 0.00259 -2.70845 D43 -1.93971 -0.00011 0.00000 0.15508 0.40257 -1.53714 D44 1.18993 0.00045 0.00000 0.30582 0.40589 1.59582 D45 -1.66188 0.00028 0.00000 -0.02892 -0.00064 -1.66251 D46 1.49580 -0.00005 0.00000 -0.04359 -0.00096 1.49484 D47 0.72046 0.00033 0.00000 -0.22261 -0.40406 0.31640 D48 -2.40505 0.00000 0.00000 -0.23728 -0.40438 -2.80943 D49 -0.24289 -0.00020 0.00000 -0.18222 -0.00401 -0.24690 D50 2.91328 0.00014 0.00000 -0.15847 -0.00349 2.90979 D51 2.90948 -0.00070 0.00000 -0.31836 -0.00700 2.90248 D52 -0.21754 -0.00036 0.00000 -0.29461 -0.00648 -0.22402 D53 3.13615 -0.00023 0.00000 -0.03039 -0.00066 3.13548 D54 0.00879 0.00006 0.00000 -0.00734 -0.00016 0.00863 D55 3.13206 -0.00004 0.00000 -0.00932 -0.00021 3.13186 D56 -1.06495 0.00002 0.00000 -0.00946 -0.00021 -1.06516 D57 1.04538 0.00000 0.00000 -0.00918 -0.00020 1.04518 D58 3.09498 0.00033 0.00000 0.01246 0.00027 3.09525 D59 -0.03080 0.00001 0.00000 -0.00207 -0.00005 -0.03084 D60 -3.08972 0.00002 0.00000 0.00246 0.00005 -3.08966 D61 -1.00154 -0.00002 0.00000 0.00305 0.00007 -1.00147 D62 1.10988 -0.00001 0.00000 0.00249 0.00006 1.10994 D63 3.03944 0.00021 0.00000 0.00011 0.00000 3.03944 D64 -0.07255 0.00015 0.00000 0.01063 0.00023 -0.07232 D65 0.01179 -0.00007 0.00000 -0.00468 -0.00010 0.01168 D66 -3.10020 -0.00013 0.00000 0.00584 0.00013 -3.10008 D67 -3.06449 -0.00012 0.00000 -0.00106 -0.00002 -3.06451 D68 0.11066 -0.00016 0.00000 -0.00084 -0.00002 0.11064 D69 -0.03454 0.00015 0.00000 0.00411 0.00009 -0.03445 D70 3.14061 0.00011 0.00000 0.00433 0.00010 3.14071 D71 0.01178 -0.00003 0.00000 0.00176 0.00004 0.01182 D72 -3.13402 0.00004 0.00000 0.00644 0.00014 -3.13388 D73 3.12345 0.00002 0.00000 -0.00893 -0.00020 3.12325 D74 -0.02235 0.00009 0.00000 -0.00424 -0.00009 -0.02244 D75 -0.01313 0.00007 0.00000 0.00181 0.00004 -0.01309 D76 3.14102 0.00000 0.00000 -0.00210 -0.00005 3.14098 D77 3.13269 -0.00000 0.00000 -0.00290 -0.00006 3.13263 D78 0.00365 -0.00007 0.00000 -0.00681 -0.00015 0.00350 D79 -0.00951 0.00001 0.00000 -0.00234 -0.00005 -0.00957 D80 -3.13759 -0.00009 0.00000 -0.00524 -0.00012 -3.13771 D81 3.11952 0.00008 0.00000 0.00157 0.00003 3.11956 D82 -0.00856 -0.00003 0.00000 -0.00133 -0.00003 -0.00859 D83 0.03367 -0.00012 0.00000 -0.00067 -0.00001 0.03365 D84 3.14143 -0.00008 0.00000 -0.00091 -0.00002 3.14141 D85 -3.12139 -0.00002 0.00000 0.00221 0.00005 -3.12135 D86 -0.01363 0.00002 0.00000 0.00197 0.00004 -0.01358 D87 3.09791 -0.00003 0.00000 -0.00315 -0.00007 3.09784 D88 -0.01762 -0.00007 0.00000 0.01080 0.00024 -0.01738 D89 0.01074 0.00008 0.00000 0.01449 0.00032 0.01106 D90 -3.10478 0.00003 0.00000 0.02844 0.00063 -3.10416 D91 -3.12285 0.00004 0.00000 -0.00017 -0.00000 -3.12286 D92 0.02138 0.00008 0.00000 0.00671 0.00015 0.02153 D93 -0.02923 -0.00003 0.00000 -0.01638 -0.00036 -0.02959 D94 3.11500 0.00000 0.00000 -0.00950 -0.00021 3.11479 D95 0.00926 -0.00007 0.00000 -0.00256 -0.00006 0.00920 D96 -3.13332 -0.00004 0.00000 -0.00288 -0.00006 -3.13339 D97 3.12539 -0.00003 0.00000 -0.01622 -0.00036 3.12504 D98 -0.01719 -0.00000 0.00000 -0.01654 -0.00036 -0.01755 D99 -0.01130 0.00001 0.00000 -0.00793 -0.00017 -0.01147 D100 3.14114 0.00004 0.00000 0.00180 0.00004 3.14118 D101 3.13130 -0.00002 0.00000 -0.00761 -0.00017 3.13113 D102 0.00055 0.00002 0.00000 0.00212 0.00005 0.00060 D103 -0.00692 0.00004 0.00000 0.00608 0.00013 -0.00679 D104 -3.12835 -0.00001 0.00000 0.00824 0.00018 -3.12816 D105 3.12383 0.00001 0.00000 -0.00364 -0.00008 3.12375 D106 0.00241 -0.00004 0.00000 -0.00148 -0.00003 0.00238 D107 0.02763 -0.00003 0.00000 0.00618 0.00014 0.02777 D108 -3.11660 -0.00006 0.00000 -0.00071 -0.00002 -3.11662 D109 -3.13398 0.00001 0.00000 0.00404 0.00009 -3.13390 D110 0.00496 -0.00002 0.00000 -0.00286 -0.00006 0.00490 Item Value Threshold Converged? Maximum Force 0.003680 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.013629 0.001800 NO RMS Displacement 0.002452 0.001200 NO Predicted change in Energy= 5.102707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321368 -0.177564 -0.309196 2 6 0 0.218402 -0.611342 1.037172 3 6 0 1.175880 -0.663575 2.076652 4 6 0 2.342267 0.033628 2.318243 5 6 0 2.676042 -1.611592 -0.555711 6 6 0 1.474008 -1.573625 -0.930665 7 6 0 0.650448 -2.422257 -1.830462 8 8 0 -0.562415 -2.396822 -1.917700 9 8 0 1.435511 -3.256026 -2.540763 10 6 0 0.739514 -4.133393 -3.443066 11 1 0 1.519970 -4.717500 -3.931381 12 1 0 0.055228 -4.785681 -2.894167 13 1 0 0.170804 -3.557761 -4.177788 14 6 0 4.024767 -1.654183 -0.135014 15 8 0 4.891068 -0.855518 -0.478623 16 8 0 4.264878 -2.711047 0.694084 17 6 0 5.629356 -2.846887 1.110055 18 1 0 5.659112 -3.755606 1.713105 19 1 0 6.295024 -2.938088 0.247361 20 1 0 5.946471 -1.985649 1.706919 21 1 0 3.068345 -0.503394 2.929758 22 6 0 2.716543 1.406306 2.022737 23 6 0 1.751754 2.430375 1.922129 24 6 0 2.139031 3.755486 1.759028 25 6 0 3.494495 4.086712 1.678552 26 6 0 4.464153 3.084591 1.778038 27 6 0 4.080980 1.761082 1.968291 28 1 0 4.835101 0.982581 2.045377 29 1 0 5.518974 3.338301 1.719605 30 1 0 3.794651 5.123264 1.550472 31 1 0 1.383294 4.532654 1.690477 32 1 0 0.700093 2.174906 2.001714 33 1 0 1.047908 -1.539246 2.715587 34 1 0 -0.594730 -1.323556 1.172415 35 1 0 -0.580688 -0.462266 -0.848334 36 6 0 0.848205 1.108626 -0.901135 37 6 0 2.190222 1.451301 -1.112470 38 6 0 2.528618 2.661266 -1.719766 39 6 0 1.540055 3.559953 -2.119388 40 6 0 0.198449 3.232270 -1.918623 41 6 0 -0.139391 2.014036 -1.331734 42 1 0 -1.187957 1.757165 -1.200640 43 1 0 -0.587176 3.913938 -2.234560 44 1 0 1.810602 4.500881 -2.591528 45 1 0 3.577423 2.896581 -1.877602 46 1 0 2.987015 0.774442 -0.831217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418264 0.000000 3 C 2.580439 1.414217 0.000000 4 C 3.321456 2.562798 1.380187 0.000000 5 C 2.767977 3.094797 3.174674 3.328328 0.000000 6 C 1.914102 2.524859 3.156109 3.727269 1.259729 7 C 2.731519 3.418977 4.316779 5.109343 2.526896 8 O 2.879838 3.539616 4.688353 5.682207 3.599889 9 O 3.962087 4.612734 5.301766 5.937505 2.860684 10 C 5.064047 5.722668 6.534320 7.288729 4.294932 11 H 5.930252 6.575798 7.255974 7.893490 4.730572 12 H 5.290335 5.736476 6.554133 7.458251 4.734119 13 H 5.139495 5.989946 6.964518 7.733806 4.814897 14 C 3.990727 4.117031 3.740177 3.420231 1.413456 15 O 4.622821 4.918440 4.513191 3.887084 2.341779 16 O 4.793368 4.571700 3.955445 3.723918 2.301128 17 C 6.108542 5.855031 5.053179 4.534538 3.608710 18 H 6.736735 6.320174 5.458223 5.072075 4.317757 19 H 6.604151 6.554608 5.892823 5.361338 3.937200 20 H 6.243050 5.928580 4.964185 4.176301 3.994386 21 H 4.259445 3.422822 2.082036 1.090656 3.678383 22 C 3.699110 3.359010 2.580883 1.453153 3.969603 23 C 3.718355 3.519427 3.150879 2.500002 4.830270 24 C 4.801075 4.824840 4.533943 3.769118 5.869576 25 C 5.674850 5.763321 5.300913 4.261962 6.175149 26 C 5.671055 5.677605 4.995063 3.755342 5.540565 27 C 4.804162 4.627622 3.785539 2.475820 4.440650 28 H 5.221468 4.987080 4.012568 2.681266 4.261095 29 H 6.594880 6.645409 5.916499 4.622845 6.144979 30 H 6.604606 6.777812 6.373564 5.348204 7.144619 31 H 5.226139 5.314554 5.214686 4.642732 6.668458 32 H 3.319315 2.987565 2.879055 2.716983 4.978189 33 H 3.395784 2.089536 1.091519 2.075374 3.654784 34 H 2.085115 1.089368 2.094822 3.432320 3.710436 35 H 1.088775 2.053266 3.417835 4.337832 3.465959 36 C 1.510706 2.666829 3.480701 3.708401 3.295435 37 C 2.605967 3.572608 3.958799 3.715200 3.150764 38 C 3.862720 4.862896 5.224677 4.821278 4.431035 39 C 4.327935 5.395400 5.964692 5.724603 5.520909 40 C 3.772576 4.848760 5.665262 5.725234 5.608832 41 C 2.461908 3.554200 4.529529 4.837662 4.655540 42 H 2.610730 3.549011 4.710451 5.274050 5.166716 43 H 4.612252 5.641927 6.530584 6.660815 6.633145 44 H 5.414305 6.468182 6.990449 6.659194 6.500451 45 H 4.744698 5.664314 5.837657 5.227545 4.783671 46 H 2.878280 3.616143 3.715347 3.299031 2.421935 6 7 8 9 10 6 C 0.000000 7 C 1.485956 0.000000 8 O 2.408093 1.216262 0.000000 9 O 2.329028 1.347598 2.262332 0.000000 10 C 3.661155 2.352957 2.652817 1.438171 0.000000 11 H 4.346304 3.230799 3.711709 2.019123 1.090295 12 H 4.023131 2.659234 2.653605 2.090435 1.093169 13 H 4.022306 2.651295 2.644502 2.090545 1.092977 14 C 2.673185 3.853636 4.977119 3.880435 5.280396 15 O 3.520840 4.718581 5.846968 4.685695 6.063645 16 O 3.423813 4.418240 5.497537 4.332039 5.618477 17 C 4.801317 5.797972 6.907090 5.575321 6.804158 18 H 5.409774 6.278647 7.330514 6.015296 7.136615 19 H 5.147009 6.036943 7.211444 5.611559 6.775817 20 H 5.208602 6.383695 7.461403 6.324984 7.632009 21 H 4.311632 5.673444 6.345497 6.337960 7.695014 22 C 4.375667 5.811522 6.382976 6.648602 8.029440 23 C 4.924185 6.232405 6.587982 7.235508 8.537740 24 C 6.006340 7.298276 7.659441 8.254965 9.552740 25 C 6.552083 7.922655 8.451494 8.715379 10.069310 26 C 6.162549 7.608613 8.304863 8.247917 9.655680 27 C 5.130352 6.610553 7.345081 7.245788 8.671391 28 H 5.166038 6.642769 7.500634 7.110252 8.548101 29 H 6.892945 8.336040 9.116190 8.849325 10.262681 30 H 7.509310 8.845994 9.357560 9.618536 10.952396 31 H 6.645695 7.829743 8.051234 8.863953 10.092972 32 H 4.821750 5.985144 6.152758 7.118283 8.333176 33 H 3.671225 4.648037 4.979550 5.543174 6.689822 34 H 2.960600 3.431455 3.271353 4.652312 5.565793 35 H 2.337450 2.514327 2.210517 3.838550 4.685375 36 C 2.754446 3.656487 3.912981 4.699308 5.826833 37 C 3.113870 4.229760 4.799318 4.976800 6.222944 38 C 4.434995 5.420515 5.931097 6.073159 7.234503 39 C 5.269824 6.054892 6.320145 6.829792 7.847328 40 C 5.069491 5.673249 5.680281 6.634407 7.541197 41 C 3.954140 4.533572 4.469673 5.631662 6.559045 42 H 4.272366 4.609119 4.261583 5.814688 6.591077 43 H 6.005162 6.468568 6.318758 7.456099 8.245006 44 H 6.306455 7.060809 7.325541 7.766136 8.742026 45 H 5.030287 6.071198 6.720118 6.548446 7.741120 46 H 2.795085 4.083740 4.882194 4.644824 5.996654 11 12 13 14 15 11 H 0.000000 12 H 1.796087 0.000000 13 H 1.796095 1.780120 0.000000 14 C 5.483641 5.759900 5.900903 0.000000 15 O 6.180675 6.683292 6.577753 1.227359 0.000000 16 O 5.740671 5.907691 6.419775 1.364558 2.282617 17 C 6.767741 7.131874 7.632982 2.355301 2.652266 18 H 7.065264 7.327451 8.053775 3.240773 3.715384 19 H 6.590093 7.226193 7.581029 2.636037 2.614430 20 H 7.671203 7.982288 8.394024 2.682450 2.677250 21 H 8.199474 7.831664 8.260879 3.410555 3.881156 22 C 8.624633 8.342616 8.340819 3.966602 4.012631 23 C 9.241722 8.840044 8.692881 5.107058 5.139649 24 C 10.225237 9.947160 9.623060 6.033897 5.817400 25 C 10.624699 10.557352 10.187326 6.043847 5.570408 26 C 10.106349 10.159198 9.900785 5.129211 4.560617 27 C 9.128906 9.094520 9.019637 4.011370 3.672904 28 H 8.899587 8.973245 9.005451 3.516144 3.122869 29 H 10.621751 10.823054 10.532703 5.531470 4.776462 30 H 11.491976 11.485873 11.013874 6.987675 6.408212 31 H 10.825401 10.469675 10.067844 6.970420 6.785416 32 H 9.131214 8.534358 8.445701 5.502816 5.735835 33 H 7.382839 6.556988 7.236182 4.123206 5.043841 34 H 6.483790 5.380134 5.848281 4.812321 5.747953 35 H 5.659059 4.825115 4.607830 4.810375 5.498313 36 C 6.601318 6.272467 5.741994 4.279089 4.514545 37 C 6.815394 6.828805 6.210066 3.736978 3.608010 38 C 7.768835 7.934349 7.090660 4.834563 4.414677 39 C 8.473485 8.512027 7.534834 6.107270 5.780811 40 C 8.306410 8.078349 7.156054 6.457506 6.387822 41 C 7.404405 6.979629 6.264277 5.676987 5.853857 42 H 7.530677 6.871854 6.241641 6.320233 6.655972 43 H 9.045495 8.748207 7.757381 7.528750 7.472762 44 H 9.319775 9.455853 8.375373 6.987259 6.530286 45 H 8.150175 8.512133 7.652087 4.893484 4.214386 46 H 6.474926 6.615596 6.156182 2.731272 2.531108 16 17 18 19 20 16 O 0.000000 17 C 1.432928 0.000000 18 H 2.018266 1.091021 0.000000 19 H 2.091077 1.093468 1.794750 0.000000 20 H 2.092795 1.094778 1.793143 1.777341 0.000000 21 H 3.362092 3.919446 4.332344 4.851232 3.460640 22 C 4.595134 5.235181 5.949784 5.901801 4.694416 23 C 5.853043 6.598845 7.319666 7.229561 6.094526 24 C 6.889802 7.496323 8.295154 8.022553 6.889118 25 C 6.911743 7.277060 8.135644 7.696693 6.548783 26 C 5.899498 6.081638 6.944094 6.478250 5.282959 27 C 4.653747 4.936336 5.743647 5.472276 4.193611 28 H 3.974171 4.021255 4.820770 4.553667 3.187490 29 H 6.262512 6.216131 7.095295 6.493291 5.341101 30 H 7.894994 8.190446 9.073974 8.540220 7.429095 31 H 7.859232 8.533672 9.326221 9.056471 7.956830 32 H 6.187901 7.093031 7.736029 7.779699 6.702358 33 H 3.975989 5.027656 5.213485 5.964992 5.021216 34 H 5.076389 6.408094 6.731846 7.136606 6.596315 35 H 5.560178 6.934432 7.506142 7.389564 7.173132 36 C 5.367335 6.523065 7.323922 6.882062 6.509133 37 C 4.989286 5.936469 6.865053 6.161597 5.819879 38 C 6.140278 6.925475 7.922174 7.029095 6.709524 39 C 7.393627 8.258285 9.228870 8.392602 8.050517 40 C 7.660620 8.696193 9.583251 8.940528 8.568022 41 C 6.769633 7.929019 8.728256 8.271564 7.891046 42 H 7.299884 8.544727 9.260827 8.951934 8.565199 43 H 8.718360 9.774480 10.649980 10.023715 9.645151 44 H 8.296422 9.070517 10.075241 9.138249 8.812328 45 H 6.207387 6.791461 7.840804 6.778214 6.503642 46 H 4.013491 4.885132 5.842518 5.088137 4.776883 21 22 23 24 25 21 H 0.000000 22 C 2.143223 0.000000 23 C 3.369826 1.410552 0.000000 24 C 4.513567 2.433456 1.390145 0.000000 25 C 4.776629 2.812160 2.416594 1.397666 0.000000 26 C 4.018504 2.435294 2.793899 2.420053 1.397991 27 C 2.660394 1.410857 2.423918 2.791523 2.415878 28 H 2.472180 2.160635 3.408566 3.878117 3.401089 29 H 4.714729 3.417325 3.880372 3.405820 2.158776 30 H 5.838597 3.898862 3.400471 2.157635 1.086710 31 H 5.453164 3.414967 2.146859 1.086199 2.157818 32 H 3.693666 2.158068 1.085168 2.151202 3.401194 33 H 2.280576 3.455526 4.108877 5.489967 6.221947 34 H 4.144760 4.374897 4.489996 5.797778 6.800657 35 H 5.252724 4.754612 4.634989 5.655496 6.609498 36 C 4.712045 3.482575 3.245650 3.968446 4.746223 37 C 4.575100 3.179396 3.218639 3.682036 4.054174 38 C 5.650172 3.951780 3.730982 3.667574 3.809643 39 C 6.658853 4.814510 4.201740 3.929263 4.303679 40 C 6.760051 5.020882 4.219854 4.191030 4.953147 41 C 5.898079 4.447265 3.786475 4.216238 5.153924 42 H 6.347159 5.075271 4.341290 4.880755 5.970083 43 H 7.716594 5.943681 4.994959 4.837980 5.657061 44 H 7.557068 5.629259 4.966242 4.426151 4.608754 45 H 5.910135 4.263177 4.241270 4.003969 3.750936 46 H 3.972960 2.935550 3.442223 4.039191 4.186598 26 27 28 29 30 26 C 0.000000 27 C 1.390932 0.000000 28 H 2.151166 1.086602 0.000000 29 H 1.086476 2.148788 2.474516 0.000000 30 H 2.157825 3.400121 4.297990 2.487566 0.000000 31 H 3.405326 3.877667 4.964267 4.304785 2.486576 32 H 3.878880 3.406282 4.303700 4.965348 4.297990 33 H 5.824911 4.544242 4.599089 6.691253 7.300077 34 H 6.737272 5.657797 5.963505 7.707769 7.808398 35 H 6.702868 5.882839 6.308083 7.631808 7.489726 36 C 4.915027 4.371515 4.959149 5.801363 5.550607 37 C 4.024107 3.627950 4.145730 4.760463 4.811316 38 C 4.019967 4.101454 4.723785 4.607589 4.284709 39 C 4.895533 5.138224 5.903002 5.533424 4.582031 40 C 5.646534 5.687402 6.501764 6.446389 5.342578 41 C 5.657684 5.363364 6.100356 6.563645 5.783692 42 H 6.525406 6.148482 6.885770 7.484032 6.612535 43 H 6.504205 6.640062 7.504118 7.297386 5.915179 44 H 5.304744 5.783862 6.559490 5.804264 4.634649 45 H 3.766343 4.041512 4.542566 4.111524 4.093531 46 H 3.785093 3.163457 3.425424 4.414847 5.023640 31 32 33 34 35 31 H 0.000000 32 H 2.474391 0.000000 33 H 6.166953 3.798093 0.000000 34 H 6.202916 3.821458 2.264103 0.000000 35 H 5.937341 4.088747 4.063711 2.196689 0.000000 36 C 4.327441 3.096034 4.486846 3.506734 2.124200 37 C 4.242922 3.527355 4.990217 4.547141 3.377788 38 C 4.055073 4.174861 6.285631 5.830850 4.492619 39 C 3.935199 4.428021 7.044219 6.264338 4.721374 40 C 4.015029 4.091297 6.705583 5.562302 3.924560 41 C 4.218503 3.441292 5.515097 4.197334 2.561345 42 H 4.761642 3.740897 5.585898 3.933720 2.327825 43 H 4.435254 4.756818 7.544181 6.248110 4.590515 44 H 4.303390 5.266997 8.076527 7.340092 5.778392 45 H 4.496902 4.883537 6.868216 6.672258 5.443449 46 H 4.801564 3.900873 4.657586 4.609234 3.776009 36 37 38 39 40 36 C 0.000000 37 C 1.401107 0.000000 38 C 2.429945 1.395469 0.000000 39 C 2.823438 2.425493 1.394486 0.000000 40 C 2.442811 2.790859 2.407338 1.395561 0.000000 41 C 1.407312 2.406625 2.772678 2.414704 1.393796 42 H 2.157837 3.393143 3.860028 3.396497 2.147919 43 H 3.421712 3.877836 3.397406 2.159556 1.087058 44 H 3.910374 3.410522 2.158633 1.086948 2.158984 45 H 3.405716 2.144432 1.086406 2.156244 3.395855 46 H 2.165890 1.082645 2.135358 3.392956 3.872915 41 42 43 44 45 41 C 0.000000 42 H 1.087501 0.000000 43 H 2.150636 2.466089 0.000000 44 H 3.402051 4.295800 2.494247 0.000000 45 H 3.858959 4.946250 4.301897 2.491009 0.000000 46 H 3.400224 4.304952 4.959904 4.285906 2.438643 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.620721 1.369515 1.095664 2 6 0 -0.504648 0.561909 2.255738 3 6 0 0.009580 -0.743003 2.436803 4 6 0 0.925193 -1.500037 1.734329 5 6 0 -1.633840 -0.809180 -0.278588 6 6 0 -1.941180 0.317450 0.193814 7 6 0 -3.195386 1.113911 0.219903 8 8 0 -3.403467 2.089010 0.916450 9 8 0 -4.100757 0.595205 -0.632898 10 6 0 -5.361253 1.285813 -0.683358 11 1 0 -5.954446 0.742842 -1.419597 12 1 0 -5.849095 1.268025 0.294758 13 1 0 -5.219024 2.324659 -0.991851 14 6 0 -1.288990 -2.073288 -0.808653 15 8 0 -0.558759 -2.250153 -1.779164 16 8 0 -1.883800 -3.091308 -0.121737 17 6 0 -1.622732 -4.399134 -0.645871 18 1 0 -2.205771 -5.081399 -0.025461 19 1 0 -1.934166 -4.471824 -1.691527 20 1 0 -0.557705 -4.644017 -0.580382 21 1 0 0.795396 -2.577442 1.843337 22 6 0 2.114397 -1.118788 0.991297 23 6 0 2.846282 0.043316 1.313034 24 6 0 4.046210 0.325817 0.670485 25 6 0 4.535132 -0.535552 -0.315654 26 6 0 3.823488 -1.692658 -0.645877 27 6 0 2.636283 -1.992316 0.014004 28 1 0 2.083497 -2.891745 -0.243211 29 1 0 4.201935 -2.366726 -1.409317 30 1 0 5.473115 -0.312190 -0.816888 31 1 0 4.600859 1.221378 0.935367 32 1 0 2.475015 0.702939 2.090625 33 1 0 -0.555124 -1.312972 3.176844 34 1 0 -1.229288 0.842670 3.019147 35 1 0 -1.235827 2.238632 1.323066 36 6 0 0.399121 1.763177 0.052983 37 6 0 0.845123 0.986761 -1.024681 38 6 0 1.759282 1.503373 -1.943789 39 6 0 2.256907 2.798529 -1.804026 40 6 0 1.820427 3.585852 -0.737632 41 6 0 0.890895 3.076777 0.167620 42 1 0 0.538980 3.705769 0.981981 43 1 0 2.187063 4.602264 -0.618555 44 1 0 2.969050 3.194604 -2.523353 45 1 0 2.081260 0.880680 -2.773766 46 1 0 0.471114 -0.017641 -1.177701 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2707737 0.1787015 0.1351626 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2295.3170513360 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.36D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000222 0.000018 0.000120 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. SCF Done: E(RB3LYP) = -1151.12272937 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.000056831 0.001217630 -0.000921071 2 6 -0.000345564 -0.000267123 -0.000292093 3 6 0.003711512 0.000903541 0.001862857 4 6 -0.001443747 -0.003241392 -0.003259591 5 6 -0.000549896 -0.004801576 0.002293606 6 6 0.001601764 0.002684146 -0.003058296 7 6 -0.001553697 0.001167560 0.000971518 8 8 0.001089627 -0.001699682 -0.000842908 9 8 -0.000715906 -0.000065328 -0.000395989 10 6 0.000025390 0.000398014 0.000681175 11 1 -0.000168165 -0.000009081 -0.000061079 12 1 -0.000063861 -0.000112793 0.000052238 13 1 -0.000048601 0.000139090 -0.000155052 14 6 0.000805598 0.002087758 -0.000163135 15 8 -0.000424821 -0.000187443 0.000422821 16 8 -0.000366747 -0.000010834 -0.000302310 17 6 0.000128817 0.000206294 0.000190071 18 1 -0.000061060 -0.000004280 -0.000046477 19 1 -0.000022964 -0.000021254 -0.000043545 20 1 -0.000048756 -0.000009394 -0.000039796 21 1 -0.000426584 0.000986188 0.001333009 22 6 -0.000811430 0.000844813 0.001188809 23 6 -0.000097159 -0.000337548 -0.000220808 24 6 0.000072866 0.000000283 -0.000346812 25 6 0.000014240 0.000032102 0.000079680 26 6 -0.000070996 0.000094664 0.000242729 27 6 -0.000211171 -0.000335657 -0.000466730 28 1 0.000038771 0.000002648 -0.000003295 29 1 0.000017713 -0.000023786 -0.000060141 30 1 0.000015473 -0.000014921 -0.000060214 31 1 -0.000017282 0.000024752 0.000105547 32 1 0.000029741 -0.000034870 -0.000052349 33 1 -0.000120920 0.000289359 0.000337391 34 1 -0.000246727 0.000216551 0.000403577 35 1 0.000400393 -0.000380620 0.000027733 36 6 0.000087179 0.000782435 0.000722435 37 6 -0.000378659 -0.000129708 -0.000581938 38 6 0.000034678 -0.000024199 0.000095256 39 6 -0.000069621 0.000085434 0.000076648 40 6 0.000004242 -0.000059332 -0.000127427 41 6 0.000126411 -0.000235461 0.000225039 42 1 -0.000159630 0.000021099 0.000089326 43 1 -0.000021380 -0.000014397 0.000037137 44 1 0.000008973 -0.000019307 -0.000048239 45 1 0.000015661 -0.000018310 0.000037091 46 1 0.000159464 -0.000126064 0.000073602 ------------------------------------------------------------------- Cartesian Forces: Max 0.004801576 RMS 0.000922658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003689675 RMS 0.000482858 Search for a saddle point. Step number 44 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01824 -0.00004 0.00143 0.00432 0.01110 Eigenvalues --- 0.01148 0.01188 0.01222 0.01491 0.01624 Eigenvalues --- 0.01739 0.01815 0.01906 0.02001 0.02105 Eigenvalues --- 0.02110 0.02125 0.02126 0.02139 0.02150 Eigenvalues --- 0.02151 0.02152 0.02157 0.02162 0.02164 Eigenvalues --- 0.02171 0.02198 0.02291 0.02306 0.02381 Eigenvalues --- 0.02503 0.02806 0.03488 0.04120 0.04649 Eigenvalues --- 0.05177 0.05424 0.06584 0.06846 0.07063 Eigenvalues --- 0.07712 0.07806 0.08709 0.10163 0.10173 Eigenvalues --- 0.10503 0.10638 0.10645 0.13798 0.15593 Eigenvalues --- 0.15954 0.15994 0.15995 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16005 0.16011 0.16018 0.16024 0.16047 Eigenvalues --- 0.16050 0.16113 0.18000 0.20238 0.21996 Eigenvalues --- 0.22004 0.22008 0.22028 0.22234 0.23519 Eigenvalues --- 0.23731 0.24795 0.24895 0.25012 0.25065 Eigenvalues --- 0.25092 0.25906 0.28869 0.29727 0.31531 Eigenvalues --- 0.31841 0.32845 0.34417 0.34434 0.34443 Eigenvalues --- 0.34445 0.34453 0.34476 0.34751 0.34757 Eigenvalues --- 0.34778 0.34779 0.34888 0.34977 0.35149 Eigenvalues --- 0.35151 0.35174 0.35175 0.35182 0.35188 Eigenvalues --- 0.35198 0.35464 0.35746 0.36282 0.36955 Eigenvalues --- 0.37783 0.39800 0.40101 0.41597 0.41760 Eigenvalues --- 0.42030 0.42095 0.44968 0.45344 0.45709 Eigenvalues --- 0.45934 0.46395 0.46413 0.46469 0.46736 Eigenvalues --- 0.47765 0.54738 0.55219 0.59612 0.64712 Eigenvalues --- 0.96843 0.97830 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D5 D14 1 -0.58535 -0.51080 0.20098 -0.19373 0.18861 D6 D25 D28 A24 D35 1 -0.17416 0.16648 0.13300 -0.13128 -0.10825 RFO step: Lambda0=2.006025460D-07 Lambda=-6.54693803D-04. Linear search not attempted -- option 19 set. SLEqS3 Cycle: 127 Max:0.316728E-01 RMS: 830.584 Conv:0.641220E-02 Iteration 1 RMS(Cart)= 0.05390824 RMS(Int)= 0.00503054 SLEqS3 Cycle: 1381 Max:0.342922E-01 RMS:0.448269E-02 Conv:0.344277E-05 SLEqS3 Cycle: 1381 Max:0.354026E-01 RMS:0.485833E-02 Conv:0.344277E-05 Iteration 2 RMS(Cart)= 0.00878434 RMS(Int)= 0.00279489 SLEqS3 Cycle: 29 Max:0.349366E-01 RMS:0.478614E-02 Conv:0.139894E-04 Iteration 3 RMS(Cart)= 0.00094930 RMS(Int)= 0.00272626 SLEqS3 Cycle: 206 Max:0.220046E-02 RMS:0.315073E-03 Conv:0.327162E-04 Iteration 4 RMS(Cart)= 0.01599357 RMS(Int)= 0.00060013 Iteration 5 RMS(Cart)= 0.00345094 RMS(Int)= 0.00011608 Iteration 6 RMS(Cart)= 0.00000813 RMS(Int)= 0.00010828 Iteration 7 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68013 0.00102 0.00000 0.00310 0.00307 2.68320 R2 3.61713 0.00065 0.00000 0.01935 0.01942 3.63654 R3 2.05749 -0.00025 0.00000 -0.00031 -0.00031 2.05718 R4 2.85482 -0.00008 0.00000 -0.00197 -0.00197 2.85286 R5 2.67248 0.00091 0.00000 0.00275 0.00269 2.67517 R6 2.05861 0.00009 0.00000 -0.00019 -0.00019 2.05842 R7 2.60818 -0.00369 0.00000 -0.00669 -0.00672 2.60145 R8 2.06267 -0.00002 0.00000 0.00011 0.00011 2.06278 R9 6.28963 -0.00038 0.00000 -0.00286 -0.00287 6.28676 R10 2.06104 -0.00002 0.00000 -0.00006 -0.00006 2.06099 R11 2.74606 -0.00010 0.00000 0.00064 0.00064 2.74670 R12 2.38054 0.00048 0.00000 0.00093 0.00101 2.38155 R13 2.67104 -0.00005 0.00000 -0.00028 -0.00028 2.67076 R14 2.80805 0.00075 0.00000 0.00145 0.00145 2.80950 R15 2.29840 -0.00106 0.00000 -0.00213 -0.00213 2.29627 R16 2.54659 -0.00085 0.00000 -0.00398 -0.00398 2.54261 R17 2.71775 -0.00045 0.00000 -0.00142 -0.00142 2.71633 R18 2.06036 -0.00009 0.00000 -0.00043 -0.00043 2.05993 R19 2.06579 0.00013 0.00000 0.00057 0.00057 2.06636 R20 2.06543 0.00020 0.00000 0.00065 0.00065 2.06608 R21 2.31937 -0.00054 0.00000 -0.00028 -0.00028 2.31909 R22 2.57864 -0.00034 0.00000 -0.00027 -0.00027 2.57837 R23 2.70784 -0.00000 0.00000 -0.00000 -0.00000 2.70784 R24 2.06173 -0.00002 0.00000 -0.00002 -0.00002 2.06171 R25 2.06635 0.00002 0.00000 -0.00004 -0.00004 2.06631 R26 2.06883 -0.00004 0.00000 0.00003 0.00003 2.06887 R27 2.66556 -0.00020 0.00000 -0.00084 -0.00084 2.66472 R28 2.66613 -0.00025 0.00000 0.00002 0.00002 2.66615 R29 2.62699 0.00009 0.00000 0.00053 0.00053 2.62752 R30 2.05067 -0.00002 0.00000 -0.00056 -0.00056 2.05011 R31 2.64121 0.00001 0.00000 -0.00018 -0.00018 2.64103 R32 2.05262 0.00002 0.00000 -0.00007 -0.00007 2.05255 R33 2.64182 -0.00001 0.00000 -0.00002 -0.00002 2.64180 R34 2.05358 -0.00000 0.00000 0.00000 0.00000 2.05359 R35 2.62848 0.00003 0.00000 0.00018 0.00018 2.62866 R36 2.05314 0.00002 0.00000 0.00008 0.00008 2.05323 R37 2.05338 0.00002 0.00000 0.00007 0.00007 2.05345 R38 2.64771 -0.00024 0.00000 -0.00121 -0.00121 2.64650 R39 2.65943 -0.00024 0.00000 -0.00092 -0.00092 2.65852 R40 2.63706 -0.00005 0.00000 0.00001 0.00001 2.63707 R41 2.04590 0.00022 0.00000 0.00121 0.00121 2.04712 R42 2.63520 0.00010 0.00000 0.00033 0.00033 2.63552 R43 2.05301 0.00001 0.00000 0.00004 0.00004 2.05305 R44 2.63723 0.00002 0.00000 0.00052 0.00052 2.63774 R45 2.05403 0.00001 0.00000 0.00003 0.00003 2.05406 R46 2.63389 -0.00003 0.00000 -0.00013 -0.00013 2.63376 R47 2.05424 -0.00000 0.00000 -0.00001 -0.00001 2.05423 R48 2.05508 0.00016 0.00000 0.00047 0.00047 2.05555 A1 1.70002 0.00010 0.00000 0.00405 0.00406 1.70408 A2 1.90705 0.00014 0.00000 -0.00519 -0.00519 1.90185 A3 2.28853 -0.00056 0.00000 0.00172 0.00169 2.29023 A4 1.71876 -0.00051 0.00000 -0.00046 -0.00048 1.71828 A5 1.85849 0.00064 0.00000 0.00208 0.00207 1.86056 A6 1.89392 0.00020 0.00000 -0.00109 -0.00109 1.89283 A7 2.29149 0.00019 0.00000 0.00142 0.00132 2.29281 A8 1.95197 0.00023 0.00000 -0.00027 -0.00024 1.95172 A9 1.97138 -0.00025 0.00000 0.00083 0.00088 1.97226 A10 2.32151 -0.00085 0.00000 -0.00386 -0.00394 2.31757 A11 1.96114 0.00060 0.00000 0.00273 0.00274 1.96388 A12 1.98436 0.00030 0.00000 0.00300 0.00302 1.98738 A13 1.24918 0.00048 0.00000 -0.00117 -0.00125 1.24793 A14 1.99546 0.00032 0.00000 0.00849 0.00846 2.00392 A15 2.29061 -0.00065 0.00000 -0.00763 -0.00763 2.28298 A16 1.74568 0.00087 0.00000 0.01646 0.01650 1.76218 A17 1.83953 -0.00060 0.00000 -0.00636 -0.00639 1.83314 A18 1.99070 0.00024 0.00000 -0.00166 -0.00166 1.98904 A19 1.71775 0.00040 0.00000 0.00693 0.00684 1.72459 A20 1.42385 0.00021 0.00000 0.00080 0.00048 1.42433 A21 3.14158 -0.00152 0.00000 -0.01949 -0.01944 3.12214 A22 2.09433 -0.00116 0.00000 0.00434 0.00364 2.09797 A23 1.85396 -0.00036 0.00000 -0.00658 -0.00757 1.84639 A24 2.33487 0.00152 0.00000 0.00276 0.00176 2.33663 A25 2.19465 0.00174 0.00000 0.00120 0.00119 2.19584 A26 1.92798 0.00076 0.00000 0.00643 0.00642 1.93440 A27 2.16045 -0.00250 0.00000 -0.00777 -0.00778 2.15266 A28 2.01109 -0.00174 0.00000 -0.00995 -0.00995 2.00114 A29 1.83527 0.00023 0.00000 0.00130 0.00130 1.83657 A30 1.93042 0.00002 0.00000 -0.00042 -0.00042 1.93001 A31 1.93079 -0.00011 0.00000 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2.06911 A69 2.10784 -0.00003 0.00000 -0.00041 -0.00041 2.10743 A70 2.07731 -0.00002 0.00000 -0.00000 -0.00000 2.07731 A71 2.09804 0.00005 0.00000 0.00041 0.00041 2.09844 A72 2.08169 -0.00003 0.00000 0.00026 0.00026 2.08195 A73 2.10123 0.00000 0.00000 -0.00008 -0.00008 2.10116 A74 2.10021 0.00002 0.00000 -0.00021 -0.00021 2.10000 A75 2.09303 -0.00003 0.00000 0.00008 0.00008 2.09311 A76 2.10101 0.00005 0.00000 0.00012 0.00012 2.10113 A77 2.08897 -0.00002 0.00000 -0.00020 -0.00020 2.08877 A78 2.11889 -0.00004 0.00000 -0.00129 -0.00129 2.11760 A79 2.08035 0.00005 0.00000 0.00056 0.00056 2.08091 A80 2.08394 -0.00000 0.00000 0.00072 0.00072 2.08466 D1 1.18405 0.00074 0.00000 -0.00036 -0.00033 1.18372 D2 -1.53278 0.00029 0.00000 -0.00636 -0.00631 -1.53909 D3 2.95916 0.00026 0.00000 -0.00038 -0.00037 2.95879 D4 0.24234 -0.00019 0.00000 -0.00637 -0.00635 0.23598 D5 -0.90261 0.00006 0.00000 -0.00890 -0.00889 -0.91150 D6 2.66375 -0.00039 0.00000 -0.01489 -0.01488 2.64887 D7 -1.23016 0.00049 0.00000 0.03954 0.03947 -1.19069 D8 1.91792 0.00003 0.00000 -0.02874 -0.02867 1.88925 D9 3.11849 0.00043 0.00000 0.04413 0.04406 -3.12063 D10 -0.01661 -0.00004 0.00000 -0.02415 -0.02407 -0.04068 D11 1.15909 0.00022 0.00000 0.04490 0.04484 1.20393 D12 -1.97602 -0.00024 0.00000 -0.02338 -0.02330 -1.99931 D13 1.39043 0.00048 0.00000 0.02162 0.02163 1.41205 D14 -1.80460 0.00039 0.00000 0.01327 0.01329 -1.79131 D15 -0.63234 0.00005 0.00000 0.01183 0.01181 -0.62054 D16 2.45581 -0.00004 0.00000 0.00348 0.00347 2.45928 D17 -2.46742 0.00027 0.00000 0.01190 0.01190 -2.45552 D18 0.62074 0.00018 0.00000 0.00355 0.00356 0.62430 D19 0.42793 -0.00004 0.00000 -0.00268 -0.00264 0.42529 D20 -2.50437 -0.00048 0.00000 -0.01516 -0.01510 -2.51947 D21 3.14112 0.00050 0.00000 0.00317 0.00319 -3.13888 D22 0.20882 0.00007 0.00000 -0.00931 -0.00927 0.19955 D23 -1.07028 0.00010 0.00000 -0.00765 -0.00756 -1.07784 D24 -2.69171 -0.00101 0.00000 -0.02327 -0.02325 -2.71496 D25 0.58068 -0.00013 0.00000 -0.01525 -0.01521 0.56547 D26 1.85991 0.00056 0.00000 0.00492 0.00499 1.86490 D27 0.23848 -0.00054 0.00000 -0.01070 -0.01070 0.22778 D28 -2.77232 0.00033 0.00000 -0.00268 -0.00266 -2.77498 D29 0.55632 0.00093 0.00000 0.03160 0.03169 0.58800 D30 -2.58529 -0.00048 0.00000 0.01352 0.01348 -2.57181 D31 2.51923 0.00104 0.00000 0.03577 0.03585 2.55507 D32 -0.62238 -0.00037 0.00000 0.01769 0.01764 -0.60474 D33 -1.69472 0.00145 0.00000 0.03846 0.03851 -1.65621 D34 1.44686 0.00004 0.00000 0.02038 0.02030 1.46716 D35 0.47558 -0.00051 0.00000 0.01645 0.01647 0.49206 D36 -2.78118 -0.00022 0.00000 0.01652 0.01655 -2.76464 D37 1.85055 -0.00044 0.00000 0.00874 0.00872 1.85927 D38 -1.40622 -0.00015 0.00000 0.00881 0.00879 -1.39743 D39 -2.53549 0.00036 0.00000 0.02386 0.02385 -2.51164 D40 0.49093 0.00065 0.00000 0.02393 0.02393 0.51486 D41 0.44177 -0.00027 0.00000 -0.03829 -0.03837 0.40340 D42 -2.70845 0.00033 0.00000 0.05247 0.05260 -2.65585 D43 -1.53714 -0.00012 0.00000 -0.01486 -0.01494 -1.55208 D44 1.59582 0.00048 0.00000 0.07590 0.07603 1.67186 D45 -1.66251 0.00028 0.00000 -0.00530 -0.00534 -1.66785 D46 1.49484 -0.00003 0.00000 -0.01408 -0.01412 1.48072 D47 0.31640 0.00034 0.00000 -0.02608 -0.02604 0.29035 D48 -2.80943 0.00003 0.00000 -0.03486 -0.03482 -2.84425 D49 -0.24690 -0.00016 0.00000 -0.09629 -0.09638 -0.34328 D50 2.90979 0.00015 0.00000 -0.08637 -0.08645 2.82334 D51 2.90248 -0.00070 0.00000 -0.17818 -0.17810 2.72438 D52 -0.22402 -0.00039 0.00000 -0.16827 -0.16817 -0.39219 D53 3.13548 -0.00022 0.00000 -0.01526 -0.01524 3.12025 D54 0.00863 0.00005 0.00000 -0.00566 -0.00568 0.00295 D55 3.13186 -0.00003 0.00000 -0.00642 -0.00642 3.12543 D56 -1.06516 0.00002 0.00000 -0.00642 -0.00642 -1.07158 D57 1.04518 0.00000 0.00000 -0.00647 -0.00647 1.03871 D58 3.09525 0.00032 0.00000 0.00768 0.00768 3.10293 D59 -0.03084 0.00001 0.00000 -0.00096 -0.00095 -0.03180 D60 -3.08966 0.00002 0.00000 0.00676 0.00676 -3.08290 D61 -1.00147 -0.00002 0.00000 0.00711 0.00711 -0.99436 D62 1.10994 -0.00001 0.00000 0.00711 0.00711 1.11705 D63 3.03944 0.00020 0.00000 -0.00180 -0.00180 3.03764 D64 -0.07232 0.00015 0.00000 0.00233 0.00233 -0.06999 D65 0.01168 -0.00007 0.00000 -0.00181 -0.00181 0.00987 D66 -3.10008 -0.00013 0.00000 0.00232 0.00232 -3.09775 D67 -3.06451 -0.00012 0.00000 0.00265 0.00265 -3.06186 D68 0.11064 -0.00016 0.00000 0.00268 0.00268 0.11333 D69 -0.03445 0.00015 0.00000 0.00273 0.00273 -0.03172 D70 3.14071 0.00011 0.00000 0.00276 0.00276 -3.13972 D71 0.01182 -0.00003 0.00000 -0.00025 -0.00025 0.01157 D72 -3.13388 0.00003 0.00000 0.00265 0.00265 -3.13123 D73 3.12325 0.00002 0.00000 -0.00444 -0.00444 3.11881 D74 -0.02244 0.00009 0.00000 -0.00155 -0.00155 -0.02399 D75 -0.01309 0.00007 0.00000 0.00144 0.00144 -0.01165 D76 3.14098 0.00000 0.00000 -0.00029 -0.00029 3.14069 D77 3.13263 -0.00000 0.00000 -0.00146 -0.00146 3.13116 D78 0.00350 -0.00006 0.00000 -0.00320 -0.00320 0.00031 D79 -0.00957 0.00001 0.00000 -0.00052 -0.00052 -0.01009 D80 -3.13771 -0.00009 0.00000 -0.00257 -0.00257 -3.14028 D81 3.11956 0.00007 0.00000 0.00121 0.00121 3.12077 D82 -0.00859 -0.00002 0.00000 -0.00083 -0.00083 -0.00942 D83 0.03365 -0.00012 0.00000 -0.00159 -0.00159 0.03206 D84 3.14141 -0.00008 0.00000 -0.00161 -0.00161 3.13980 D85 -3.12135 -0.00002 0.00000 0.00044 0.00044 -3.12090 D86 -0.01358 0.00002 0.00000 0.00042 0.00042 -0.01316 D87 3.09784 -0.00003 0.00000 -0.00397 -0.00396 3.09387 D88 -0.01738 -0.00008 0.00000 -0.00281 -0.00280 -0.02019 D89 0.01106 0.00007 0.00000 0.00462 0.00463 0.01569 D90 -3.10416 0.00003 0.00000 0.00578 0.00578 -3.09838 D91 -3.12286 0.00005 0.00000 0.00302 0.00304 -3.11982 D92 0.02153 0.00008 0.00000 0.00573 0.00574 0.02727 D93 -0.02959 -0.00002 0.00000 -0.00471 -0.00471 -0.03430 D94 3.11479 0.00000 0.00000 -0.00200 -0.00201 3.11278 D95 0.00920 -0.00007 0.00000 -0.00148 -0.00148 0.00772 D96 -3.13339 -0.00004 0.00000 -0.00234 -0.00234 -3.13573 D97 3.12504 -0.00002 0.00000 -0.00265 -0.00264 3.12240 D98 -0.01755 0.00000 0.00000 -0.00351 -0.00351 -0.02106 D99 -0.01147 0.00001 0.00000 -0.00171 -0.00172 -0.01318 D100 3.14118 0.00004 0.00000 0.00077 0.00077 -3.14124 D101 3.13113 -0.00001 0.00000 -0.00084 -0.00084 3.13029 D102 0.00060 0.00002 0.00000 0.00164 0.00164 0.00224 D103 -0.00679 0.00004 0.00000 0.00164 0.00163 -0.00515 D104 -3.12816 -0.00001 0.00000 0.00154 0.00154 -3.12662 D105 3.12375 0.00001 0.00000 -0.00084 -0.00084 3.12291 D106 0.00238 -0.00004 0.00000 -0.00093 -0.00093 0.00144 D107 0.02777 -0.00003 0.00000 0.00160 0.00160 0.02937 D108 -3.11662 -0.00006 0.00000 -0.00111 -0.00111 -3.11773 D109 -3.13390 0.00001 0.00000 0.00169 0.00169 -3.13220 D110 0.00490 -0.00002 0.00000 -0.00102 -0.00102 0.00388 Item Value Threshold Converged? Maximum Force 0.003690 0.000450 NO RMS Force 0.000483 0.000300 NO Maximum Displacement 0.267710 0.001800 NO RMS Displacement 0.049650 0.001200 NO Predicted change in Energy=-3.635362D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343757 -0.177501 -0.312793 2 6 0 0.238807 -0.618958 1.032636 3 6 0 1.193106 -0.672438 2.076900 4 6 0 2.352944 0.027944 2.320517 5 6 0 2.703105 -1.631030 -0.541802 6 6 0 1.511744 -1.568719 -0.948046 7 6 0 0.674477 -2.432216 -1.821944 8 8 0 -0.539374 -2.487493 -1.813970 9 8 0 1.443923 -3.189393 -2.625050 10 6 0 0.716139 -4.078866 -3.488387 11 1 0 1.476759 -4.596434 -4.073047 12 1 0 0.130245 -4.791003 -2.900788 13 1 0 0.043745 -3.515803 -4.141226 14 6 0 4.046741 -1.684336 -0.106793 15 8 0 4.925740 -0.898796 -0.447863 16 8 0 4.263411 -2.729842 0.742680 17 6 0 5.619998 -2.870256 1.182261 18 1 0 5.633891 -3.773231 1.794428 19 1 0 6.299227 -2.973724 0.331634 20 1 0 5.932036 -2.005077 1.776128 21 1 0 3.076836 -0.490248 2.950536 22 6 0 2.717498 1.399851 2.008097 23 6 0 1.747155 2.417864 1.905679 24 6 0 2.127091 3.743542 1.728165 25 6 0 3.480175 4.080777 1.635175 26 6 0 4.455342 3.084053 1.734869 27 6 0 4.079778 1.760233 1.938374 28 1 0 4.838273 0.985810 2.014095 29 1 0 5.508452 3.341955 1.664358 30 1 0 3.774350 5.117561 1.495598 31 1 0 1.367224 4.516727 1.660847 32 1 0 0.697986 2.158129 1.999096 33 1 0 1.059362 -1.543275 2.721335 34 1 0 -0.575017 -1.331165 1.162846 35 1 0 -0.557057 -0.466591 -0.851344 36 6 0 0.855892 1.116393 -0.898154 37 6 0 2.194115 1.463334 -1.121984 38 6 0 2.522074 2.678078 -1.725469 39 6 0 1.525826 3.575267 -2.109676 40 6 0 0.187204 3.240413 -1.899166 41 6 0 -0.140258 2.017531 -1.316241 42 1 0 -1.186544 1.755034 -1.176296 43 1 0 -0.604209 3.920250 -2.204396 44 1 0 1.787880 4.519718 -2.579601 45 1 0 3.568451 2.918480 -1.891686 46 1 0 2.995369 0.785215 -0.854296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419887 0.000000 3 C 2.583988 1.415640 0.000000 4 C 3.318638 2.558651 1.376629 0.000000 5 C 2.780596 3.094497 3.171213 3.326811 0.000000 6 C 1.924376 2.538802 3.170985 3.733691 1.260261 7 C 2.733249 3.409742 4.308919 5.101923 2.529031 8 O 2.893011 3.492872 4.629771 5.637988 3.586866 9 O 3.953275 4.630131 5.339130 5.969607 2.890322 10 C 5.044175 5.713008 6.542451 7.299889 4.315356 11 H 5.911866 6.589449 7.300688 7.939158 4.771502 12 H 5.294120 5.734943 6.547490 7.444774 4.708488 13 H 5.088336 5.932841 6.933314 7.722996 4.855968 14 C 4.003134 4.115058 3.733054 3.419457 1.413305 15 O 4.640375 4.923163 4.512009 3.891279 2.342029 16 O 4.795013 4.553828 3.929354 3.707403 2.300399 17 C 6.109405 5.835062 5.022763 4.513184 3.607816 18 H 6.734625 6.295769 5.423585 5.048794 4.317001 19 H 6.610731 6.539497 5.866373 5.342173 3.936725 20 H 6.239590 5.906519 4.931921 4.152040 3.992330 21 H 4.268120 3.427728 2.084435 1.090627 3.692896 22 C 3.675489 3.342308 2.573497 1.453490 3.960862 23 C 3.691486 3.501372 3.144242 2.500158 4.826754 24 C 4.766589 4.804246 4.527121 3.769291 5.862642 25 C 5.636012 5.740821 5.293284 4.262136 6.161802 26 C 5.633452 5.655492 4.987023 3.755378 5.521374 27 C 4.772884 4.608033 3.777559 2.475645 4.421218 28 H 5.193108 4.969269 4.005118 2.681094 4.235493 29 H 6.555133 6.622467 5.908278 4.622818 6.121086 30 H 6.563302 6.754410 6.365911 5.348372 7.130361 31 H 5.194085 5.295586 5.208729 4.642842 6.665670 32 H 3.305372 2.976089 2.874597 2.716594 4.983412 33 H 3.403435 2.092697 1.091577 2.074304 3.654812 34 H 2.086289 1.089268 2.096587 3.429335 3.706998 35 H 1.088613 2.050853 3.417611 4.332825 3.475686 36 C 1.509666 2.668368 3.487776 3.712913 3.329793 37 C 2.602106 3.577927 3.974469 3.733147 3.189165 38 C 3.859410 4.867330 5.239287 4.839609 4.472388 39 C 4.325430 5.396487 5.973368 5.735349 5.563250 40 C 3.771368 4.846944 5.668451 5.728534 5.648287 41 C 2.461573 3.551336 4.530695 4.837408 4.690039 42 H 2.611924 3.542152 4.705172 5.266736 5.195900 43 H 4.611764 5.638569 6.530898 6.661054 6.672275 44 H 5.411818 6.469457 6.999660 6.671318 6.543849 45 H 4.740955 5.670243 5.855479 5.251220 4.823801 46 H 2.872472 3.623652 3.736953 3.326501 2.453836 6 7 8 9 10 6 C 0.000000 7 C 1.486722 0.000000 8 O 2.408538 1.215134 0.000000 9 O 2.333137 1.345490 2.254768 0.000000 10 C 3.658846 2.343122 2.629154 1.437422 0.000000 11 H 4.351311 3.224121 3.689966 2.019291 1.090067 12 H 4.013086 2.650277 2.633576 2.089722 1.093473 13 H 4.017780 2.636485 2.610281 2.089457 1.093322 14 C 2.673441 3.856583 4.959029 3.921923 5.316189 15 O 3.514876 4.723634 5.853006 4.702130 6.089201 16 O 3.431972 4.421123 5.446277 4.416142 5.683743 17 C 4.807282 5.803043 6.860158 5.660130 6.879210 18 H 5.419699 6.282695 7.265181 6.117883 7.223976 19 H 5.150885 6.047226 7.183766 5.688803 6.854544 20 H 5.210615 6.385178 7.416243 6.396572 7.695537 21 H 4.337229 5.684992 6.306067 6.406165 7.740207 22 C 4.359476 5.790327 6.350343 6.644487 8.014556 23 C 4.908361 6.210402 6.567080 7.215317 8.506847 24 C 5.980039 7.270031 7.647389 8.214791 9.507537 25 C 6.516483 7.889404 8.437745 8.668980 10.023500 26 C 6.124629 7.574634 8.281520 8.211800 9.621406 27 C 5.099818 6.581239 7.311623 7.229894 8.652102 28 H 5.134753 6.613267 7.459021 7.104618 8.539334 29 H 6.849310 8.298354 9.091613 8.807833 10.226711 30 H 7.469747 8.809906 9.348706 9.561177 10.898028 31 H 6.622677 7.803688 8.047892 8.818111 10.041052 32 H 4.820503 5.972619 6.136150 7.108808 8.307401 33 H 3.697250 4.645400 4.900663 5.607266 6.716224 34 H 2.977729 3.417970 3.193712 4.677316 5.554359 35 H 2.346055 2.514442 2.238527 3.816229 4.650112 36 C 2.764500 3.671366 3.971584 4.676296 5.806854 37 C 3.112753 4.239641 4.853848 4.946702 6.204857 38 C 4.434009 5.434890 6.005283 6.033148 7.212875 39 C 5.273535 6.074327 6.411673 6.784758 7.819347 40 C 5.078068 5.694042 5.774433 6.591559 7.508477 41 C 3.965585 4.551898 4.549975 5.597737 6.528222 42 H 4.287212 4.627453 4.338720 5.784946 6.557465 43 H 6.015351 6.491158 6.419954 7.410723 8.208398 44 H 6.309301 7.081179 7.423160 7.716914 8.712644 45 H 5.025481 6.083577 6.790052 6.508268 7.723211 46 H 2.784051 4.083473 4.911823 4.619531 5.982693 11 12 13 14 15 11 H 0.000000 12 H 1.795869 0.000000 13 H 1.796090 1.781096 0.000000 14 C 5.551242 5.726843 5.971172 0.000000 15 O 6.221732 6.645517 6.657592 1.227209 0.000000 16 O 5.868630 5.882713 6.501989 1.364417 2.282280 17 C 6.911178 7.106191 7.736333 2.354401 2.650652 18 H 7.237864 7.305548 8.157695 3.239934 3.713722 19 H 6.729829 7.197735 7.709175 2.632191 2.607568 20 H 7.795990 7.955859 8.483474 2.683766 2.680042 21 H 8.291666 7.836893 8.285331 3.422547 3.890306 22 C 8.629900 8.313706 8.314252 3.968861 4.023910 23 C 9.220556 8.813870 8.641474 5.115290 5.161666 24 C 10.179990 9.912268 9.564945 6.042681 5.841133 25 C 10.577876 10.512159 10.143170 6.049131 5.587920 26 C 10.079371 10.110009 9.876679 5.127983 4.566035 27 C 9.127985 9.051795 9.004869 4.006103 3.671541 28 H 8.917091 8.927103 9.007774 3.500624 3.101713 29 H 10.591996 10.766182 10.516495 5.526045 4.773363 30 H 11.430242 11.436230 10.964770 6.993401 6.426452 31 H 10.767508 10.438988 9.996859 6.982661 6.814513 32 H 9.116004 8.521833 8.386006 5.514841 5.762491 33 H 7.460538 6.558907 7.212287 4.116144 5.040640 34 H 6.502794 5.383400 5.769635 4.805972 5.748014 35 H 5.618841 4.834578 4.525701 4.819981 5.514586 36 C 6.565197 6.279685 5.712648 4.318780 4.563706 37 C 6.778212 6.822055 6.207392 3.790866 3.673672 38 C 7.715072 7.930284 7.095221 4.896466 4.494876 39 C 8.404399 8.518685 7.523765 6.166845 5.859887 40 C 8.234371 8.093833 7.119962 6.508592 6.457015 41 C 7.345696 6.995720 6.215479 5.718177 5.909600 42 H 7.471645 6.896260 6.171397 6.352982 6.703241 43 H 8.964161 8.769853 7.711423 7.579094 7.542476 44 H 9.242911 9.462581 8.369605 7.050356 6.614436 45 H 8.099842 8.501511 7.673590 4.959891 4.300983 46 H 6.452029 6.594792 6.165611 2.786185 2.593725 16 17 18 19 20 16 O 0.000000 17 C 1.432926 0.000000 18 H 2.018180 1.091012 0.000000 19 H 2.091167 1.093446 1.794896 0.000000 20 H 2.092273 1.094796 1.793209 1.777545 0.000000 21 H 3.361305 3.906265 4.318923 4.838399 3.438911 22 C 4.587536 5.228797 5.942372 5.896394 4.688346 23 C 5.846622 6.594426 7.310866 7.229675 6.090354 24 C 6.887651 7.499382 8.294813 8.029861 6.893948 25 C 6.913359 7.287032 8.145508 7.707935 6.562706 26 C 5.901072 6.092256 6.958080 6.485803 5.299204 27 C 4.650180 4.938159 5.749367 5.469727 4.199374 28 H 3.969008 4.021477 4.830086 4.543453 3.193485 29 H 6.266285 6.231887 7.117480 6.503020 5.364947 30 H 7.898594 8.204255 9.088090 8.555624 7.447568 31 H 7.857715 8.537133 9.324468 9.066328 7.961452 32 H 6.179247 7.083648 7.719202 7.777547 6.691582 33 H 3.948284 4.992897 5.172830 5.934057 4.984940 34 H 5.054031 6.383368 6.701725 7.116470 6.570541 35 H 5.558789 6.933193 7.500788 7.395524 7.167906 36 C 5.394168 6.551199 7.347632 6.918911 6.531661 37 C 5.034052 5.985501 6.910798 6.217108 5.865234 38 C 6.194321 6.988278 7.980756 7.102212 6.769118 39 C 7.442090 8.315279 9.280014 8.463724 8.102740 40 C 7.696671 8.737889 9.617704 8.997154 8.603838 41 C 6.794777 7.956979 8.749284 8.312345 7.913082 42 H 7.314273 8.560672 9.268508 8.981746 8.574929 43 H 8.752297 9.814335 10.681486 10.080464 9.678665 44 H 8.349965 9.135012 10.133950 9.218417 8.872392 45 H 6.271076 6.867857 7.914069 6.864281 6.578815 46 H 4.063728 4.939505 5.895504 5.143105 4.829997 21 22 23 24 25 21 H 0.000000 22 C 2.142379 0.000000 23 C 3.364059 1.410109 0.000000 24 C 4.507902 2.433070 1.390426 0.000000 25 C 4.773587 2.812137 2.416983 1.397573 0.000000 26 C 4.019173 2.435424 2.794147 2.419860 1.397981 27 C 2.663650 1.410866 2.423773 2.791180 2.415860 28 H 2.481598 2.160822 3.408452 3.877802 3.401005 29 H 4.717287 3.417506 3.880662 3.405723 2.158847 30 H 5.835314 3.898841 3.400889 2.157656 1.086711 31 H 5.445720 3.414490 2.146978 1.086161 2.157608 32 H 3.684843 2.157197 1.084871 2.151576 3.401410 33 H 2.287269 3.452552 4.102314 5.484238 6.218524 34 H 4.151989 4.360454 4.472081 5.776991 6.779145 35 H 5.259281 4.731039 4.607674 5.619942 6.569671 36 C 4.725072 3.462979 3.217088 3.926246 4.700233 37 C 4.602293 3.174173 3.205877 3.650643 4.013339 38 C 5.675480 3.951148 3.722022 3.635769 3.765561 39 C 6.673814 4.807138 4.184692 3.888298 4.254283 40 C 6.766639 5.005673 4.193671 4.144132 4.903206 41 C 5.902883 4.427135 3.755444 4.169939 5.106405 42 H 6.344166 5.050551 4.306334 4.834278 5.923826 43 H 7.718543 5.927162 4.967776 4.791270 5.608053 44 H 7.572554 5.625365 4.953502 4.390258 4.562988 45 H 5.942073 4.270675 4.241193 3.982659 3.714495 46 H 4.013750 2.940797 3.441082 4.021780 4.158513 26 27 28 29 30 26 C 0.000000 27 C 1.391029 0.000000 28 H 2.151099 1.086637 0.000000 29 H 1.086520 2.148962 2.474444 0.000000 30 H 2.157813 3.400145 4.297923 2.487643 0.000000 31 H 3.405071 3.877271 4.963904 4.304635 2.486477 32 H 3.878772 3.405661 4.303084 4.965287 4.298344 33 H 5.823913 4.544129 4.601807 6.691568 7.296597 34 H 6.717580 5.641393 5.949514 7.687533 7.785486 35 H 6.664812 5.851625 6.279315 7.591060 7.446609 36 C 4.874478 4.342103 4.935342 5.758985 5.500617 37 C 3.987667 3.606892 4.129720 4.719931 4.764688 38 C 3.984505 4.085661 4.713055 4.566192 4.230194 39 C 4.858382 5.118958 5.889234 5.491728 4.520236 40 C 5.607821 5.663018 6.482999 6.405052 5.283533 41 C 5.618387 5.335487 6.077940 6.522729 5.730687 42 H 6.486297 6.118443 6.860665 7.443830 6.561713 43 H 6.466536 6.615735 7.485133 7.257156 5.856218 44 H 5.271730 5.768851 6.549461 5.765498 4.572824 45 H 3.737097 4.033900 4.539029 4.072884 4.043766 46 H 3.757652 3.150493 3.415289 4.381338 4.989793 31 32 33 34 35 31 H 0.000000 32 H 2.474929 0.000000 33 H 6.159793 3.788485 0.000000 34 H 6.182083 3.807234 2.268276 0.000000 35 H 5.903171 4.072997 4.066461 2.191979 0.000000 36 C 4.286282 3.082889 4.496214 3.505106 2.122371 37 C 4.213206 3.530196 5.009837 4.549480 3.371470 38 C 4.022616 4.179716 6.303445 5.831670 4.487102 39 C 3.889517 4.424433 7.053775 6.260673 4.717883 40 C 3.961706 4.077828 6.707709 5.554838 3.923485 41 C 4.169116 3.422554 5.515474 4.189111 2.561389 42 H 4.711482 3.714439 5.578034 3.920481 2.331837 43 H 4.379776 4.740267 7.541910 6.238312 4.591008 44 H 4.261262 5.265874 8.086442 7.336350 5.774849 45 H 4.474403 4.894475 6.890773 6.675177 5.436988 46 H 4.785497 3.912123 4.685630 4.614715 3.766532 36 37 38 39 40 36 C 0.000000 37 C 1.400468 0.000000 38 C 2.428883 1.395476 0.000000 39 C 2.821818 2.425367 1.394659 0.000000 40 C 2.441439 2.791005 2.407905 1.395834 0.000000 41 C 1.406826 2.407107 2.773409 2.414936 1.393726 42 H 2.157955 3.393655 3.861017 3.397264 2.148505 43 H 3.420493 3.877972 3.397941 2.159869 1.087051 44 H 3.908770 3.410448 2.158754 1.086963 2.159115 45 H 3.404791 2.144456 1.086428 2.156665 3.396546 46 H 2.165402 1.083287 2.136792 3.394102 3.873698 41 42 43 44 45 41 C 0.000000 42 H 1.087752 0.000000 43 H 2.150444 2.466631 0.000000 44 H 3.402166 4.296504 2.494440 0.000000 45 H 3.859711 4.947259 4.302606 2.491510 0.000000 46 H 3.400610 4.304954 4.960663 4.287332 2.440373 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.602905 1.359718 1.088328 2 6 0 -0.506676 0.541890 2.245038 3 6 0 -0.007933 -0.770861 2.423855 4 6 0 0.903109 -1.528580 1.723162 5 6 0 -1.648439 -0.817371 -0.289661 6 6 0 -1.931879 0.327267 0.155002 7 6 0 -3.182529 1.128910 0.214875 8 8 0 -3.418128 2.020928 1.005665 9 8 0 -4.060015 0.717085 -0.718271 10 6 0 -5.313301 1.420963 -0.715036 11 1 0 -5.890358 0.981924 -1.528976 12 1 0 -5.828088 1.284962 0.240046 13 1 0 -5.154447 2.489034 -0.886329 14 6 0 -1.322173 -2.089505 -0.811827 15 8 0 -0.600765 -2.283716 -1.785425 16 8 0 -1.915943 -3.094749 -0.105743 17 6 0 -1.665261 -4.410446 -0.615031 18 1 0 -2.251432 -5.081189 0.014901 19 1 0 -1.979491 -4.493366 -1.659066 20 1 0 -0.601666 -4.661314 -0.548635 21 1 0 0.784386 -2.606885 1.835541 22 6 0 2.089761 -1.139661 0.979364 23 6 0 2.827313 0.014525 1.314440 24 6 0 4.025842 0.301182 0.670515 25 6 0 4.507344 -0.548024 -0.329593 26 6 0 3.788889 -1.696713 -0.674101 27 6 0 2.602671 -2.000270 -0.014023 28 1 0 2.043917 -2.892430 -0.283510 29 1 0 4.160194 -2.360318 -1.450173 30 1 0 5.443942 -0.321189 -0.831859 31 1 0 4.586470 1.189321 0.947373 32 1 0 2.463711 0.661923 2.105397 33 1 0 -0.575391 -1.336337 3.165320 34 1 0 -1.231829 0.828982 3.005455 35 1 0 -1.211951 2.231496 1.321016 36 6 0 0.431186 1.759052 0.063497 37 6 0 0.869178 0.996369 -1.026359 38 6 0 1.795673 1.516252 -1.931170 39 6 0 2.311374 2.801289 -1.764424 40 6 0 1.879234 3.575925 -0.686673 41 6 0 0.937541 3.064031 0.204197 42 1 0 0.589666 3.682721 1.028460 43 1 0 2.258944 4.584954 -0.547532 44 1 0 3.032534 3.200553 -2.472946 45 1 0 2.113388 0.903982 -2.770520 46 1 0 0.478200 0.001137 -1.200025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2692873 0.1794066 0.1351989 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2295.5228008539 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.68D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999979 -0.003494 0.001139 0.005277 Ang= -0.74 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12308077 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.001610479 0.001006377 0.001143003 2 6 0.000170698 0.000066932 -0.002159729 3 6 0.001415337 -0.000348235 0.001557747 4 6 -0.000140075 -0.001296615 -0.002581475 5 6 -0.002544082 -0.003306408 -0.001036274 6 6 0.002464868 0.000615795 -0.000510082 7 6 -0.000414684 0.000781266 0.001653326 8 8 -0.001008796 0.000507364 0.000347337 9 8 0.000812348 -0.000145246 -0.000531892 10 6 0.000170935 -0.000405219 -0.000369941 11 1 0.000056622 -0.000067646 -0.000093972 12 1 0.000020351 0.000094801 -0.000155588 13 1 0.000030560 -0.000175897 0.000031562 14 6 0.001000580 0.002481450 0.001127165 15 8 -0.000864945 -0.000235913 0.000164399 16 8 -0.000118792 -0.000197876 -0.000647409 17 6 0.000146756 0.000013638 0.000198455 18 1 -0.000020828 0.000000845 -0.000031469 19 1 -0.000008091 -0.000023232 -0.000003581 20 1 -0.000017096 -0.000024878 -0.000044915 21 1 -0.000547725 0.000403532 0.000866716 22 6 0.000241279 0.001150690 0.001095010 23 6 0.000187579 -0.000101068 0.000188033 24 6 0.000055054 0.000041335 -0.000025144 25 6 -0.000055628 -0.000025363 -0.000025676 26 6 -0.000077610 0.000031025 0.000075157 27 6 -0.000220774 -0.000145656 -0.000287363 28 1 0.000005774 -0.000002460 0.000019497 29 1 0.000003407 -0.000024092 0.000003257 30 1 -0.000005150 -0.000000511 -0.000003873 31 1 -0.000041906 0.000024649 0.000009572 32 1 -0.000173487 -0.000016030 -0.000154279 33 1 -0.000103668 0.000170240 -0.000000818 34 1 -0.000042312 0.000073981 0.000244674 35 1 0.000255081 -0.000485226 -0.000023983 36 6 0.000708093 -0.000536692 0.000288733 37 6 0.000369905 -0.000103941 -0.000804599 38 6 0.000027533 0.000022493 0.000116365 39 6 -0.000066399 -0.000065303 -0.000030087 40 6 0.000092315 0.000012268 -0.000129407 41 6 -0.000023615 0.000155449 0.000327535 42 1 0.000021015 0.000042078 0.000046269 43 1 0.000007111 0.000021426 0.000020985 44 1 0.000007056 -0.000011458 0.000011293 45 1 -0.000033660 0.000033229 -0.000049930 46 1 -0.000130459 -0.000005898 0.000165395 ------------------------------------------------------------------- Cartesian Forces: Max 0.003306408 RMS 0.000713375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001997441 RMS 0.000376289 Search for a saddle point. Step number 45 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01825 -0.00029 0.00067 0.00419 0.01133 Eigenvalues --- 0.01177 0.01200 0.01262 0.01494 0.01622 Eigenvalues --- 0.01741 0.01830 0.01906 0.02000 0.02105 Eigenvalues --- 0.02110 0.02125 0.02126 0.02139 0.02150 Eigenvalues --- 0.02151 0.02152 0.02157 0.02162 0.02164 Eigenvalues --- 0.02171 0.02197 0.02289 0.02304 0.02385 Eigenvalues --- 0.02502 0.02788 0.03486 0.04134 0.04638 Eigenvalues --- 0.05156 0.05421 0.06577 0.06851 0.07082 Eigenvalues --- 0.07650 0.07813 0.08669 0.10163 0.10173 Eigenvalues --- 0.10424 0.10638 0.10645 0.13785 0.15605 Eigenvalues --- 0.15956 0.15992 0.15994 0.15997 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16005 0.16012 0.16018 0.16024 0.16047 Eigenvalues --- 0.16050 0.16112 0.18017 0.20237 0.21998 Eigenvalues --- 0.22006 0.22007 0.22027 0.22275 0.23519 Eigenvalues --- 0.23734 0.24823 0.24905 0.25013 0.25065 Eigenvalues --- 0.25095 0.25949 0.28890 0.29784 0.31520 Eigenvalues --- 0.31827 0.32854 0.34419 0.34435 0.34443 Eigenvalues --- 0.34447 0.34453 0.34479 0.34751 0.34757 Eigenvalues --- 0.34778 0.34779 0.34888 0.34977 0.35149 Eigenvalues --- 0.35151 0.35175 0.35175 0.35182 0.35188 Eigenvalues --- 0.35198 0.35464 0.35743 0.36305 0.36960 Eigenvalues --- 0.37796 0.39801 0.40103 0.41597 0.41760 Eigenvalues --- 0.42030 0.42096 0.44967 0.45343 0.45707 Eigenvalues --- 0.45934 0.46395 0.46413 0.46469 0.46736 Eigenvalues --- 0.47747 0.54750 0.55219 0.59691 0.64770 Eigenvalues --- 0.96847 0.97830 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D5 D14 1 -0.58640 -0.50988 0.20048 -0.19421 0.18802 D6 D25 D28 A24 D35 1 -0.17398 0.16708 0.13307 -0.13208 -0.10945 RFO step: Lambda0=1.945277440D-06 Lambda=-7.83306504D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08857649 RMS(Int)= 0.04577545 Iteration 2 RMS(Cart)= 0.04183030 RMS(Int)= 0.01837698 Iteration 3 RMS(Cart)= 0.00899592 RMS(Int)= 0.00082388 Iteration 4 RMS(Cart)= 0.00051577 RMS(Int)= 0.00081736 Iteration 5 RMS(Cart)= 0.00000318 RMS(Int)= 0.00081736 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00081736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68320 -0.00102 0.00000 -0.01220 -0.01324 2.66995 R2 3.63654 0.00013 0.00000 0.05195 0.05161 3.68816 R3 2.05718 -0.00007 0.00000 0.00032 0.00032 2.05750 R4 2.85286 -0.00003 0.00000 0.00202 0.00202 2.85487 R5 2.67517 0.00075 0.00000 0.00601 0.00462 2.67980 R6 2.05842 0.00001 0.00000 -0.00042 -0.00042 2.05800 R7 2.60145 -0.00106 0.00000 -0.00672 -0.00772 2.59373 R8 2.06278 -0.00012 0.00000 -0.00061 -0.00061 2.06218 R9 6.28676 -0.00015 0.00000 0.01126 0.01251 6.29927 R10 2.06099 -0.00005 0.00000 0.00005 0.00005 2.06103 R11 2.74670 0.00067 0.00000 0.00638 0.00638 2.75308 R12 2.38155 -0.00200 0.00000 -0.01139 -0.01036 2.37119 R13 2.67076 0.00027 0.00000 0.00082 0.00082 2.67158 R14 2.80950 -0.00067 0.00000 -0.00880 -0.00880 2.80070 R15 2.29627 0.00099 0.00000 0.00184 0.00184 2.29811 R16 2.54261 0.00168 0.00000 0.00501 0.00501 2.54762 R17 2.71633 0.00056 0.00000 0.00469 0.00469 2.72102 R18 2.05993 0.00012 0.00000 0.00085 0.00085 2.06078 R19 2.06636 -0.00015 0.00000 -0.00137 -0.00137 2.06500 R20 2.06608 -0.00013 0.00000 -0.00116 -0.00116 2.06492 R21 2.31909 -0.00082 0.00000 -0.00232 -0.00232 2.31677 R22 2.57837 -0.00016 0.00000 -0.00147 -0.00147 2.57690 R23 2.70784 0.00014 0.00000 0.00106 0.00106 2.70889 R24 2.06171 -0.00002 0.00000 -0.00017 -0.00017 2.06154 R25 2.06631 0.00000 0.00000 -0.00017 -0.00017 2.06614 R26 2.06887 -0.00005 0.00000 -0.00022 -0.00022 2.06864 R27 2.66472 -0.00004 0.00000 -0.00016 -0.00015 2.66457 R28 2.66615 -0.00028 0.00000 -0.00196 -0.00196 2.66419 R29 2.62752 0.00000 0.00000 -0.00015 -0.00016 2.62737 R30 2.05011 0.00016 0.00000 0.00115 0.00115 2.05126 R31 2.64103 -0.00008 0.00000 -0.00002 -0.00002 2.64101 R32 2.05255 0.00005 0.00000 0.00031 0.00031 2.05286 R33 2.64180 0.00001 0.00000 -0.00050 -0.00050 2.64130 R34 2.05359 -0.00000 0.00000 0.00002 0.00002 2.05361 R35 2.62866 0.00001 0.00000 0.00041 0.00041 2.62907 R36 2.05323 -0.00000 0.00000 -0.00000 -0.00000 2.05322 R37 2.05345 0.00001 0.00000 0.00009 0.00009 2.05353 R38 2.64650 0.00029 0.00000 0.00242 0.00242 2.64892 R39 2.65852 0.00003 0.00000 -0.00059 -0.00059 2.65793 R40 2.63707 -0.00002 0.00000 0.00056 0.00057 2.63764 R41 2.04712 -0.00005 0.00000 -0.00147 -0.00147 2.04565 R42 2.63552 -0.00003 0.00000 -0.00041 -0.00040 2.63512 R43 2.05305 -0.00002 0.00000 -0.00013 -0.00013 2.05292 R44 2.63774 -0.00006 0.00000 -0.00068 -0.00069 2.63706 R45 2.05406 -0.00001 0.00000 -0.00010 -0.00010 2.05396 R46 2.63376 0.00007 0.00000 0.00038 0.00037 2.63413 R47 2.05423 0.00000 0.00000 0.00009 0.00009 2.05431 R48 2.05555 -0.00002 0.00000 0.00050 0.00050 2.05605 A1 1.70408 0.00016 0.00000 -0.00523 -0.00540 1.69868 A2 1.90185 -0.00031 0.00000 -0.00218 -0.00265 1.89920 A3 2.29023 0.00047 0.00000 0.00011 0.00035 2.29057 A4 1.71828 -0.00002 0.00000 -0.00570 -0.00548 1.71279 A5 1.86056 -0.00083 0.00000 -0.01394 -0.01408 1.84647 A6 1.89283 0.00029 0.00000 0.01920 0.01914 1.91197 A7 2.29281 0.00024 0.00000 -0.00209 -0.00258 2.29024 A8 1.95172 -0.00006 0.00000 0.00269 0.00300 1.95472 A9 1.97226 -0.00012 0.00000 0.00263 0.00276 1.97502 A10 2.31757 -0.00077 0.00000 -0.00753 -0.00805 2.30952 A11 1.96388 0.00029 0.00000 0.00369 0.00400 1.96788 A12 1.98738 0.00051 0.00000 0.00465 0.00485 1.99223 A13 1.24793 -0.00027 0.00000 -0.00372 -0.00284 1.24509 A14 2.00392 0.00004 0.00000 -0.00536 -0.00573 1.99819 A15 2.28298 0.00004 0.00000 0.00757 0.00754 2.29052 A16 1.76218 0.00046 0.00000 0.02328 0.02288 1.78506 A17 1.83314 0.00049 0.00000 0.01244 0.01205 1.84519 A18 1.98904 -0.00016 0.00000 -0.00615 -0.00630 1.98274 A19 1.72459 0.00065 0.00000 0.00609 0.00299 1.72758 A20 1.42433 -0.00030 0.00000 -0.00171 -0.01262 1.41171 A21 3.12214 -0.00093 0.00000 -0.03228 -0.03193 3.09021 A22 2.09797 -0.00085 0.00000 -0.01008 -0.00777 2.09021 A23 1.84639 -0.00030 0.00000 -0.01178 -0.01392 1.83247 A24 2.33663 0.00115 0.00000 0.01756 0.01533 2.35195 A25 2.19584 -0.00021 0.00000 -0.01749 -0.01751 2.17833 A26 1.93440 -0.00102 0.00000 -0.00510 -0.00512 1.92928 A27 2.15266 0.00124 0.00000 0.02287 0.02285 2.17551 A28 2.00114 0.00185 0.00000 0.01962 0.01962 2.02076 A29 1.83657 0.00002 0.00000 0.00064 0.00064 1.83721 A30 1.93001 0.00009 0.00000 0.00102 0.00102 1.93102 A31 1.92979 0.00016 0.00000 0.00191 0.00191 1.93170 A32 1.93143 -0.00004 0.00000 -0.00097 -0.00097 1.93047 A33 1.93199 -0.00008 0.00000 -0.00064 -0.00064 1.93135 A34 1.90366 -0.00013 0.00000 -0.00184 -0.00184 1.90182 A35 2.17884 -0.00039 0.00000 -0.00695 -0.00698 2.17186 A36 1.95142 -0.00006 0.00000 -0.00005 -0.00008 1.95135 A37 2.15290 0.00045 0.00000 0.00691 0.00689 2.15978 A38 2.00030 0.00021 0.00000 0.00313 0.00313 2.00343 A39 1.83930 -0.00004 0.00000 -0.00039 -0.00039 1.83891 A40 1.93768 -0.00001 0.00000 -0.00038 -0.00038 1.93730 A41 1.93778 0.00000 0.00000 -0.00016 -0.00016 1.93762 A42 1.92866 -0.00001 0.00000 0.00026 0.00026 1.92892 A43 1.92417 0.00004 0.00000 0.00019 0.00019 1.92437 A44 1.89623 0.00001 0.00000 0.00046 0.00046 1.89669 A45 2.12285 -0.00020 0.00000 -0.00261 -0.00265 2.12020 A46 2.08736 0.00014 0.00000 0.00077 0.00074 2.08810 A47 2.06740 0.00007 0.00000 0.00051 0.00050 2.06789 A48 2.10547 0.00002 0.00000 0.00012 0.00013 2.10560 A49 2.07875 0.00004 0.00000 0.00083 0.00083 2.07958 A50 2.09846 -0.00006 0.00000 -0.00088 -0.00088 2.09758 A51 2.09799 -0.00006 0.00000 -0.00040 -0.00040 2.09760 A52 2.08915 0.00002 0.00000 -0.00007 -0.00007 2.08908 A53 2.09604 0.00004 0.00000 0.00046 0.00046 2.09650 A54 2.09274 -0.00002 0.00000 -0.00022 -0.00022 2.09252 A55 2.09537 0.00001 0.00000 -0.00009 -0.00009 2.09529 A56 2.09503 0.00002 0.00000 0.00032 0.00032 2.09534 A57 2.09512 0.00005 0.00000 0.00047 0.00047 2.09559 A58 2.09699 0.00000 0.00000 0.00021 0.00021 2.09719 A59 2.09102 -0.00005 0.00000 -0.00070 -0.00070 2.09033 A60 2.10716 -0.00005 0.00000 -0.00049 -0.00048 2.10668 A61 2.08116 0.00003 0.00000 0.00010 0.00009 2.08126 A62 2.09437 0.00003 0.00000 0.00049 0.00049 2.09486 A63 2.21237 -0.00013 0.00000 0.00298 0.00298 2.21534 A64 2.00867 0.00019 0.00000 -0.00306 -0.00307 2.00560 A65 2.06057 -0.00007 0.00000 0.00014 0.00015 2.06072 A66 2.10521 0.00002 0.00000 -0.00065 -0.00069 2.10452 A67 2.10855 -0.00016 0.00000 -0.00125 -0.00131 2.10724 A68 2.06911 0.00014 0.00000 0.00236 0.00229 2.07140 A69 2.10743 -0.00003 0.00000 -0.00001 0.00000 2.10743 A70 2.07731 0.00007 0.00000 0.00151 0.00151 2.07882 A71 2.09844 -0.00005 0.00000 -0.00151 -0.00151 2.09693 A72 2.08195 0.00006 0.00000 0.00057 0.00056 2.08250 A73 2.10116 -0.00004 0.00000 -0.00016 -0.00016 2.10100 A74 2.10000 -0.00002 0.00000 -0.00034 -0.00035 2.09966 A75 2.09311 0.00004 0.00000 0.00023 0.00022 2.09334 A76 2.10113 -0.00003 0.00000 -0.00059 -0.00059 2.10054 A77 2.08877 -0.00001 0.00000 0.00037 0.00038 2.08914 A78 2.11760 -0.00002 0.00000 -0.00004 -0.00005 2.11755 A79 2.08091 0.00002 0.00000 -0.00091 -0.00091 2.08000 A80 2.08466 -0.00000 0.00000 0.00097 0.00097 2.08563 D1 1.18372 0.00018 0.00000 0.01669 0.01649 1.20021 D2 -1.53909 0.00003 0.00000 0.00608 0.00586 -1.53322 D3 2.95879 0.00016 0.00000 0.00812 0.00802 2.96681 D4 0.23598 0.00001 0.00000 -0.00250 -0.00261 0.23338 D5 -0.91150 0.00093 0.00000 0.04302 0.04289 -0.86861 D6 2.64887 0.00077 0.00000 0.03240 0.03226 2.68114 D7 -1.19069 -0.00017 0.00000 0.00882 0.00762 -1.18308 D8 1.88925 -0.00013 0.00000 -0.05085 -0.05090 1.83835 D9 -3.12063 0.00012 0.00000 0.01329 0.01252 -3.10811 D10 -0.04068 0.00017 0.00000 -0.04637 -0.04600 -0.08668 D11 1.20393 0.00004 0.00000 -0.00134 -0.00212 1.20180 D12 -1.99931 0.00009 0.00000 -0.06101 -0.06064 -2.05995 D13 1.41205 0.00006 0.00000 0.05139 0.05136 1.46341 D14 -1.79131 -0.00004 0.00000 0.05241 0.05238 -1.73894 D15 -0.62054 0.00038 0.00000 0.07504 0.07502 -0.54552 D16 2.45928 0.00029 0.00000 0.07606 0.07603 2.53531 D17 -2.45552 0.00063 0.00000 0.07974 0.07980 -2.37572 D18 0.62430 0.00054 0.00000 0.08076 0.08082 0.70511 D19 0.42529 0.00055 0.00000 -0.00770 -0.00797 0.41732 D20 -2.51947 0.00026 0.00000 -0.01398 -0.01433 -2.53380 D21 -3.13888 0.00072 0.00000 0.00300 0.00278 -3.13609 D22 0.19955 0.00043 0.00000 -0.00328 -0.00358 0.19597 D23 -1.07784 0.00003 0.00000 -0.00908 -0.00949 -1.08733 D24 -2.71496 -0.00037 0.00000 -0.03568 -0.03607 -2.75104 D25 0.56547 0.00045 0.00000 0.00251 0.00237 0.56784 D26 1.86490 0.00029 0.00000 -0.00284 -0.00316 1.86174 D27 0.22778 -0.00010 0.00000 -0.02944 -0.02974 0.19804 D28 -2.77498 0.00072 0.00000 0.00875 0.00870 -2.76627 D29 0.58800 0.00036 0.00000 0.01916 0.01965 0.60765 D30 -2.57181 -0.00052 0.00000 -0.01429 -0.01410 -2.58591 D31 2.55507 0.00026 0.00000 0.00668 0.00697 2.56204 D32 -0.60474 -0.00062 0.00000 -0.02677 -0.02679 -0.63153 D33 -1.65621 0.00045 0.00000 0.01410 0.01444 -1.64177 D34 1.46716 -0.00043 0.00000 -0.01935 -0.01931 1.44785 D35 0.49206 -0.00029 0.00000 0.02667 0.02626 0.51831 D36 -2.76464 -0.00022 0.00000 0.01301 0.01260 -2.75203 D37 1.85927 -0.00023 0.00000 0.03274 0.03329 1.89255 D38 -1.39743 -0.00016 0.00000 0.01907 0.01963 -1.37780 D39 -2.51164 0.00051 0.00000 0.06456 0.06441 -2.44723 D40 0.51486 0.00058 0.00000 0.05090 0.05075 0.56561 D41 0.40340 0.00007 0.00000 -0.01843 -0.01811 0.38530 D42 -2.65585 0.00011 0.00000 0.06301 0.06335 -2.59250 D43 -1.55208 0.00035 0.00000 0.41553 0.41557 -1.13650 D44 1.67186 0.00039 0.00000 0.49697 0.49703 2.16889 D45 -1.66785 0.00033 0.00000 0.05041 0.05010 -1.61775 D46 1.48072 0.00060 0.00000 0.06413 0.06378 1.54450 D47 0.29035 0.00019 0.00000 -0.37848 -0.37812 -0.08777 D48 -2.84425 0.00046 0.00000 -0.36476 -0.36445 3.07448 D49 -0.34328 0.00011 0.00000 -0.26105 -0.26117 -0.60445 D50 2.82334 -0.00018 0.00000 -0.27357 -0.27358 2.54976 D51 2.72438 0.00004 0.00000 -0.33433 -0.33431 2.39006 D52 -0.39219 -0.00025 0.00000 -0.34685 -0.34673 -0.73891 D53 3.12025 0.00011 0.00000 -0.00974 -0.00963 3.11062 D54 0.00295 -0.00014 0.00000 -0.02122 -0.02133 -0.01838 D55 3.12543 0.00001 0.00000 -0.00637 -0.00637 3.11907 D56 -1.07158 0.00002 0.00000 -0.00661 -0.00661 -1.07819 D57 1.03871 0.00001 0.00000 -0.00698 -0.00698 1.03173 D58 3.10293 -0.00009 0.00000 -0.00210 -0.00214 3.10080 D59 -0.03180 0.00018 0.00000 0.01145 0.01149 -0.02031 D60 -3.08290 0.00000 0.00000 0.00837 0.00837 -3.07453 D61 -0.99436 -0.00003 0.00000 0.00824 0.00824 -0.98611 D62 1.11705 -0.00002 0.00000 0.00846 0.00846 1.12551 D63 3.03764 0.00004 0.00000 -0.01278 -0.01277 3.02487 D64 -0.06999 -0.00004 0.00000 -0.01543 -0.01542 -0.08541 D65 0.00987 -0.00003 0.00000 0.00071 0.00071 0.01058 D66 -3.09775 -0.00011 0.00000 -0.00194 -0.00194 -3.09969 D67 -3.06186 0.00001 0.00000 0.01325 0.01326 -3.04860 D68 0.11333 -0.00003 0.00000 0.00959 0.00960 0.12293 D69 -0.03172 0.00006 0.00000 -0.00019 -0.00019 -0.03191 D70 -3.13972 0.00002 0.00000 -0.00385 -0.00385 3.13961 D71 0.01157 -0.00000 0.00000 -0.00094 -0.00093 0.01063 D72 -3.13123 -0.00001 0.00000 -0.00161 -0.00161 -3.13284 D73 3.11881 0.00008 0.00000 0.00177 0.00178 3.12059 D74 -0.02399 0.00007 0.00000 0.00110 0.00111 -0.02289 D75 -0.01165 0.00002 0.00000 0.00065 0.00065 -0.01100 D76 3.14069 0.00000 0.00000 -0.00049 -0.00049 3.14020 D77 3.13116 0.00003 0.00000 0.00132 0.00132 3.13249 D78 0.00031 0.00001 0.00000 0.00018 0.00019 0.00049 D79 -0.01009 0.00001 0.00000 -0.00014 -0.00014 -0.01023 D80 -3.14028 -0.00001 0.00000 0.00145 0.00146 -3.13882 D81 3.12077 0.00002 0.00000 0.00100 0.00100 3.12176 D82 -0.00942 0.00000 0.00000 0.00259 0.00259 -0.00683 D83 0.03206 -0.00004 0.00000 -0.00009 -0.00009 0.03197 D84 3.13980 -0.00000 0.00000 0.00359 0.00360 -3.13978 D85 -3.12090 -0.00002 0.00000 -0.00167 -0.00167 -3.12257 D86 -0.01316 0.00002 0.00000 0.00202 0.00202 -0.01114 D87 3.09387 -0.00008 0.00000 -0.00417 -0.00417 3.08971 D88 -0.02019 -0.00014 0.00000 -0.02413 -0.02412 -0.04430 D89 0.01569 0.00001 0.00000 -0.00512 -0.00512 0.01057 D90 -3.09838 -0.00005 0.00000 -0.02508 -0.02507 -3.12344 D91 -3.11982 0.00011 0.00000 0.00701 0.00702 -3.11280 D92 0.02727 0.00010 0.00000 0.00396 0.00397 0.03124 D93 -0.03430 0.00003 0.00000 0.00806 0.00806 -0.02624 D94 3.11278 0.00001 0.00000 0.00501 0.00501 3.11779 D95 0.00772 -0.00004 0.00000 -0.00227 -0.00227 0.00546 D96 -3.13573 -0.00000 0.00000 -0.00495 -0.00496 -3.14069 D97 3.12240 0.00001 0.00000 0.01720 0.01722 3.13962 D98 -0.02106 0.00005 0.00000 0.01452 0.01453 -0.00652 D99 -0.01318 0.00004 0.00000 0.00687 0.00687 -0.00631 D100 -3.14124 0.00002 0.00000 0.00130 0.00130 -3.13994 D101 3.13029 0.00000 0.00000 0.00958 0.00959 3.13988 D102 0.00224 -0.00002 0.00000 0.00401 0.00401 0.00625 D103 -0.00515 -0.00001 0.00000 -0.00396 -0.00396 -0.00911 D104 -3.12662 -0.00003 0.00000 -0.00461 -0.00461 -3.13123 D105 3.12291 0.00001 0.00000 0.00161 0.00161 3.12452 D106 0.00144 -0.00001 0.00000 0.00096 0.00096 0.00240 D107 0.02937 -0.00002 0.00000 -0.00357 -0.00357 0.02580 D108 -3.11773 -0.00001 0.00000 -0.00052 -0.00051 -3.11824 D109 -3.13220 -0.00000 0.00000 -0.00293 -0.00293 -3.13513 D110 0.00388 0.00001 0.00000 0.00012 0.00012 0.00401 Item Value Threshold Converged? Maximum Force 0.001997 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.616258 0.001800 NO RMS Displacement 0.115369 0.001200 NO Predicted change in Energy=-8.360584D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.344996 -0.203003 -0.312889 2 6 0 0.229289 -0.634113 1.027627 3 6 0 1.174970 -0.666156 2.083861 4 6 0 2.321717 0.050248 2.319690 5 6 0 2.708503 -1.683969 -0.500710 6 6 0 1.530974 -1.624818 -0.930127 7 6 0 0.669135 -2.518766 -1.739204 8 8 0 -0.500917 -2.753512 -1.505122 9 8 0 1.367245 -3.049027 -2.763389 10 6 0 0.645776 -3.970190 -3.602593 11 1 0 1.354561 -4.270324 -4.375106 12 1 0 0.314555 -4.837677 -3.026520 13 1 0 -0.226537 -3.485044 -4.047242 14 6 0 4.048507 -1.687416 -0.050123 15 8 0 4.890180 -0.855957 -0.371513 16 8 0 4.304426 -2.746491 0.769859 17 6 0 5.661137 -2.841828 1.222767 18 1 0 5.708828 -3.766287 1.800013 19 1 0 6.354309 -2.881221 0.378144 20 1 0 5.925467 -1.987066 1.853508 21 1 0 3.029580 -0.437624 2.990831 22 6 0 2.680853 1.423406 1.991169 23 6 0 1.705968 2.438203 1.901923 24 6 0 2.079158 3.765709 1.724409 25 6 0 3.430136 4.107798 1.619457 26 6 0 4.409133 3.114013 1.706407 27 6 0 4.040263 1.787995 1.909307 28 1 0 4.802060 1.016138 1.978486 29 1 0 5.460816 3.375418 1.627979 30 1 0 3.719352 5.145927 1.479438 31 1 0 1.315570 4.536170 1.665841 32 1 0 0.657787 2.174816 2.002979 33 1 0 1.041076 -1.524482 2.744308 34 1 0 -0.582645 -1.348134 1.157849 35 1 0 -0.549818 -0.501944 -0.856389 36 6 0 0.892392 1.074826 -0.904349 37 6 0 2.234615 1.365697 -1.184947 38 6 0 2.587952 2.572087 -1.791550 39 6 0 1.615418 3.514277 -2.124616 40 6 0 0.274909 3.238149 -1.852357 41 6 0 -0.079907 2.025642 -1.263335 42 1 0 -1.129166 1.808658 -1.074243 43 1 0 -0.497997 3.956544 -2.113706 44 1 0 1.897130 4.451130 -2.598235 45 1 0 3.635340 2.772469 -1.998926 46 1 0 3.016576 0.657496 -0.942421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412879 0.000000 3 C 2.578329 1.418087 0.000000 4 C 3.301823 2.552652 1.372545 0.000000 5 C 2.795479 3.095887 3.172960 3.333433 0.000000 6 C 1.951688 2.551211 3.182749 3.740646 1.254779 7 C 2.739015 3.376497 4.278301 5.079910 2.527800 8 O 2.939742 3.382287 4.477326 5.518833 3.528900 9 O 3.892274 4.636653 5.404709 6.029446 2.963456 10 C 5.010421 5.722046 6.597912 7.351608 4.370735 11 H 5.836431 6.608917 7.398684 8.026395 4.851116 12 H 5.370747 5.840661 6.652660 7.516813 4.696443 13 H 5.004382 5.838654 6.892080 7.715550 4.943300 14 C 3.998565 4.105779 3.722106 3.408415 1.413737 15 O 4.592220 4.871418 4.457316 3.828940 2.337095 16 O 4.828950 4.597317 3.980940 3.762295 2.300058 17 C 6.130497 5.866605 5.059715 4.551821 3.609579 18 H 6.777318 6.358651 5.499750 5.129184 4.316402 19 H 6.615302 6.556462 5.885706 5.350225 3.936712 20 H 6.246424 5.912614 4.936100 4.165932 3.997883 21 H 4.263403 3.425553 2.077113 1.090651 3.721200 22 C 3.661983 3.342449 2.577314 1.456869 3.983216 23 C 3.705888 3.519105 3.154696 2.501201 4.875452 24 C 4.786290 4.823480 4.537421 3.770656 5.919986 25 C 5.642256 5.751644 5.300196 4.264109 6.209705 26 C 5.621152 5.655112 4.989184 3.757669 5.548346 27 C 4.749445 4.600814 3.776669 2.478221 4.431287 28 H 5.157724 4.953554 3.999625 2.683554 4.221372 29 H 6.537865 6.618583 5.908522 4.624842 6.140355 30 H 6.573413 6.767092 6.373345 5.350266 7.182638 31 H 5.226581 5.321575 5.220988 4.643635 6.732336 32 H 3.333932 3.004164 2.888796 2.717122 5.036280 33 H 3.402542 2.097320 1.091257 2.073673 3.651834 34 H 2.082046 1.089045 2.100429 3.426466 3.700710 35 H 1.088783 2.043034 3.412759 4.317187 3.484299 36 C 1.510733 2.663214 3.469909 3.672486 3.327482 37 C 2.606139 3.593892 3.992040 3.744392 3.161205 38 C 3.862436 4.877579 5.244192 4.830409 4.449137 39 C 4.326025 5.391393 5.948217 5.678926 5.554608 40 C 3.770464 4.826055 5.616718 5.635434 5.654784 41 C 2.459826 3.523975 4.474842 4.744264 4.702982 42 H 2.607603 3.497197 4.626810 5.149697 5.220641 43 H 4.610359 5.609906 6.464344 6.547132 6.685715 44 H 5.412289 6.464384 6.973532 6.613170 6.534323 45 H 4.745788 5.689112 5.877644 5.271293 4.792026 46 H 2.876474 3.649426 3.781791 3.390124 2.402598 6 7 8 9 10 6 C 0.000000 7 C 1.482065 0.000000 8 O 2.394400 1.216109 0.000000 9 O 2.327237 1.348143 2.271694 0.000000 10 C 3.664208 2.362075 2.682275 1.439903 0.000000 11 H 4.347149 3.238169 3.739027 2.022216 1.090519 12 H 4.024550 2.675865 2.706176 2.092047 1.092750 13 H 4.033075 2.657623 2.659473 2.092493 1.092707 14 C 2.667638 3.868371 4.893959 4.050304 5.423069 15 O 3.491055 4.738432 5.826638 4.789750 6.176835 16 O 3.440949 4.422962 5.316663 4.604607 5.831080 17 C 4.813970 5.813581 6.739442 5.862583 7.050613 18 H 5.430839 6.283381 7.107078 6.339436 7.407039 19 H 5.153123 6.077478 7.110353 5.896457 7.044109 20 H 5.214538 6.388999 7.291518 6.574259 7.847098 21 H 4.362242 5.681205 6.167766 6.534052 7.850783 22 C 4.375827 5.788214 6.308277 6.658382 8.032596 23 C 4.955731 6.237337 6.590311 7.210379 8.514177 24 C 6.033643 7.312962 7.719255 8.190713 9.501351 25 C 6.555157 7.925597 8.502573 8.642049 10.013808 26 C 6.139351 7.588677 8.297611 8.198489 9.619473 27 C 5.099628 6.574521 7.273646 7.237120 8.663733 28 H 5.112209 6.587704 7.380200 7.128037 8.560760 29 H 6.854920 8.309004 9.106172 8.792892 10.222596 30 H 7.512522 8.854999 9.440307 9.523197 10.880143 31 H 6.689038 7.860302 8.154392 8.783847 10.028120 32 H 4.878809 6.002814 6.159365 7.107048 8.317673 33 H 3.708307 4.607475 4.684647 5.724103 6.813289 34 H 2.983887 3.366043 3.012172 4.698001 5.571894 35 H 2.365582 2.516502 2.343673 3.714756 4.582556 36 C 2.774262 3.696043 4.118059 4.548372 5.726564 37 C 3.082730 4.224569 4.955152 4.767977 6.069688 38 C 4.412853 5.440716 6.163210 5.833655 7.060688 39 C 5.276763 6.118954 6.644382 6.598983 7.690375 40 C 5.106531 5.771507 6.051651 6.446066 7.427047 41 C 4.003976 4.630244 4.803750 5.486044 6.476785 42 H 4.345788 4.733145 4.625338 5.716851 6.552714 43 H 6.055509 6.590303 6.737599 7.278685 8.146049 44 H 6.311402 7.129191 7.671531 7.520666 8.572821 45 H 4.990673 6.071490 6.920182 6.294321 7.548025 46 H 2.723256 4.029142 4.931973 4.446857 5.840607 11 12 13 14 15 11 H 0.000000 12 H 1.795045 0.000000 13 H 1.795558 1.778840 0.000000 14 C 5.712638 5.720619 6.122452 0.000000 15 O 6.339342 6.621141 6.826703 1.225981 0.000000 16 O 6.123269 5.891063 6.654287 1.363636 2.284722 17 C 7.205787 7.115180 7.927889 2.356585 2.660786 18 H 7.572700 7.317205 8.336549 3.240582 3.722328 19 H 7.037078 7.204033 7.953375 2.631598 2.609090 20 H 8.056182 7.963855 8.655052 2.690089 2.702210 21 H 8.470673 7.933495 8.332079 3.442033 3.865513 22 C 8.643325 8.365270 8.307118 3.964160 3.957132 23 C 9.193961 8.897416 8.614638 5.130176 5.114608 24 C 10.114690 9.985159 9.549953 6.063322 5.801253 25 C 10.508840 10.550520 10.155490 6.062540 5.543876 26 C 10.042093 10.119068 9.906637 5.125346 4.506642 27 C 9.132911 9.063267 9.027236 3.989726 3.593742 28 H 8.955449 8.913750 9.047476 3.462990 3.005828 29 H 10.552523 10.751898 10.565040 5.517512 4.714672 30 H 11.337271 11.470338 10.982163 7.010170 6.389012 31 H 10.679368 10.530399 9.967813 7.010457 6.782602 32 H 9.094245 8.636476 8.331939 5.534351 5.721621 33 H 7.637014 6.693844 7.181629 4.108532 4.997086 34 H 6.550232 5.521849 5.637922 4.798112 5.703771 35 H 5.496246 4.924956 4.380062 4.816637 5.473026 36 C 6.389866 6.308344 5.649973 4.280274 4.471482 37 C 6.535774 6.749805 6.146518 3.728207 3.556607 38 C 7.417183 7.848445 7.049704 4.827956 4.366721 39 C 8.107574 8.500636 7.488643 6.105821 5.735537 40 C 7.994191 8.160833 7.090155 6.461369 6.344710 41 C 7.167984 7.097152 6.175702 5.683527 5.813839 42 H 7.349736 7.075980 6.138139 6.330849 6.620161 43 H 8.730823 8.878727 7.693470 7.535473 7.431545 44 H 8.917142 9.432386 8.342208 6.985917 6.487050 45 H 7.774903 8.366474 7.633227 4.884579 4.169961 46 H 6.231295 6.468486 6.108873 2.712875 2.475252 16 17 18 19 20 16 O 0.000000 17 C 1.433485 0.000000 18 H 2.018303 1.090922 0.000000 19 H 2.091319 1.093356 1.794910 0.000000 20 H 2.092557 1.094679 1.793159 1.777672 0.000000 21 H 3.448016 3.978862 4.435810 4.883761 3.475692 22 C 4.638494 5.259730 6.011496 5.884381 4.709330 23 C 5.908858 6.631994 7.384373 7.226704 6.114698 24 C 6.947786 7.532713 8.361291 8.016921 6.921357 25 C 6.961859 7.309722 8.199161 7.677111 6.590055 26 C 5.935789 6.105200 7.002606 6.441337 5.323713 27 C 4.682914 4.953163 5.800525 5.431467 4.219975 28 H 3.983190 4.024056 4.870900 4.489987 3.208879 29 H 6.288989 6.233657 7.148081 6.442511 5.387300 30 H 7.945822 8.224393 9.137196 8.520033 7.475726 31 H 7.922954 8.574096 9.394121 9.058959 7.989930 32 H 6.248025 7.128040 7.800699 7.788065 6.715062 33 H 4.005148 5.039390 5.263581 5.972430 4.986460 34 H 5.097980 6.420292 6.770707 7.147001 6.576298 35 H 5.589843 6.955135 7.542085 7.406213 7.174847 36 C 5.389565 6.527306 7.344931 6.864957 6.504829 37 C 5.001547 5.936447 6.878765 6.119759 5.839145 38 C 6.147713 6.916723 7.925540 6.973635 6.723938 39 C 7.403105 8.244567 9.228506 8.344057 8.041565 40 C 7.676519 8.685273 9.587983 8.909598 8.541962 41 C 6.791870 7.926698 8.742996 8.256566 7.866450 42 H 7.326255 8.544676 9.278983 8.950240 8.529191 43 H 8.735496 9.761396 10.652887 9.995921 9.608651 44 H 8.303305 9.052902 10.069735 9.082326 8.803174 45 H 6.210697 6.782587 7.841340 6.708760 6.537515 46 H 4.022137 4.891524 5.859951 5.040523 4.824166 21 22 23 24 25 21 H 0.000000 22 C 2.141113 0.000000 23 C 3.347843 1.410028 0.000000 24 C 4.491674 2.433019 1.390343 0.000000 25 C 4.764658 2.811682 2.416628 1.397562 0.000000 26 C 4.020825 2.434377 2.793215 2.419466 1.397714 27 C 2.672930 1.409831 2.423172 2.791322 2.416145 28 H 2.505983 2.159988 3.407920 3.878001 3.401387 29 H 4.723089 3.416205 3.879730 3.405472 2.158730 30 H 5.825473 3.898399 3.400585 2.157602 1.086722 31 H 5.425132 3.414548 2.147001 1.086327 2.158018 32 H 3.664163 2.158136 1.085480 2.151474 3.401386 33 H 2.279514 3.456318 4.105432 5.486705 6.220569 34 H 4.151749 4.361912 4.486395 5.792890 6.788423 35 H 5.255219 4.717286 4.619666 5.637809 6.574159 36 C 4.693347 3.421129 3.224262 3.944570 4.691339 37 C 4.617474 3.207831 3.310363 3.774729 4.100375 38 C 5.667854 3.954373 3.799680 3.747742 3.834404 39 C 6.617036 4.737782 4.168830 3.885005 4.202803 40 C 6.675028 4.884113 4.096640 4.040654 4.771293 41 C 5.816744 4.310021 3.657651 4.076273 4.996625 42 H 6.234243 4.905244 4.158350 4.685706 5.773153 43 H 7.603211 5.776840 4.825774 4.627015 5.421219 44 H 7.511326 5.553734 4.933542 4.380431 4.500767 45 H 5.964001 4.318781 4.364726 4.155893 3.862371 46 H 4.082882 3.050456 3.602624 4.201395 4.317271 26 27 28 29 30 26 C 0.000000 27 C 1.391243 0.000000 28 H 2.151626 1.086684 0.000000 29 H 1.086518 2.148728 2.474473 0.000000 30 H 2.157774 3.400512 4.298426 2.487864 0.000000 31 H 3.405041 3.877589 4.964270 4.304863 2.486908 32 H 3.878485 3.405811 4.303270 4.964994 4.298230 33 H 5.825520 4.545861 4.602851 6.692483 7.298453 34 H 6.717851 5.636601 5.937868 7.684816 7.796373 35 H 6.650884 5.827670 6.243691 7.571905 7.455223 36 C 4.831335 4.281864 4.857951 5.707531 5.499819 37 C 4.018092 3.607369 4.089166 4.728627 4.857318 38 C 3.980714 4.052204 4.640735 4.537827 4.313245 39 C 4.758339 5.013228 5.764618 5.374787 4.480851 40 C 5.456374 5.516426 6.333071 6.247017 5.157971 41 C 5.491393 5.205567 5.946604 6.393841 5.629685 42 H 6.333144 5.968668 6.717640 7.292778 6.416134 43 H 6.275591 6.440733 7.313181 7.060125 5.666687 44 H 5.160230 5.657141 6.417488 5.631864 4.520028 45 H 3.800644 4.050609 4.501748 4.104918 4.211814 46 H 3.871689 3.233932 3.442132 4.468598 5.148331 31 32 33 34 35 31 H 0.000000 32 H 2.474336 0.000000 33 H 6.161976 3.792266 0.000000 34 H 6.203734 3.829372 2.276933 0.000000 35 H 5.934974 4.098699 4.067130 2.185009 0.000000 36 C 4.331958 3.117302 4.482322 3.507011 2.137399 37 C 4.361598 3.647456 5.021626 4.559663 3.368842 38 C 4.174941 4.275724 6.304659 5.841214 4.491080 39 C 3.937224 4.443900 7.030319 6.264909 4.735681 40 C 3.891729 4.017573 6.663258 5.552543 3.957326 41 C 4.102460 3.351902 5.470026 4.182970 2.602904 42 H 4.574289 3.577229 5.513720 3.904646 2.392068 43 H 4.232017 4.632223 7.484030 6.232964 4.632672 44 H 4.304391 5.280979 8.061237 7.340906 5.792627 45 H 4.682146 5.023768 6.905958 6.688496 5.435321 46 H 4.973989 4.067127 4.717584 4.624724 3.751115 36 37 38 39 40 36 C 0.000000 37 C 1.401750 0.000000 38 C 2.429782 1.395777 0.000000 39 C 2.821832 2.425444 1.394445 0.000000 40 C 2.441305 2.791408 2.407801 1.395469 0.000000 41 C 1.406515 2.408045 2.774002 2.414946 1.393921 42 H 2.157329 3.394627 3.861906 3.397816 2.149496 43 H 3.420530 3.878434 3.397585 2.159222 1.087096 44 H 3.908731 3.410450 2.158420 1.086909 2.158531 45 H 3.406443 2.145599 1.086360 2.155496 3.395709 46 H 2.165126 1.082511 2.137849 3.394411 3.873563 41 42 43 44 45 41 C 0.000000 42 H 1.088017 0.000000 43 H 2.150887 2.468253 0.000000 44 H 3.402003 4.296938 2.493194 0.000000 45 H 3.860298 4.948179 4.301125 2.489668 0.000000 46 H 3.400443 4.304617 4.960630 4.287952 2.443804 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.637438 1.346664 1.088900 2 6 0 -0.534039 0.537038 2.242175 3 6 0 -0.002390 -0.764784 2.425418 4 6 0 0.927786 -1.490394 1.723890 5 6 0 -1.666360 -0.866404 -0.274314 6 6 0 -1.971089 0.274218 0.150646 7 6 0 -3.235611 1.036418 0.279303 8 8 0 -3.551674 1.698153 1.249422 9 8 0 -3.995459 0.881670 -0.823499 10 6 0 -5.273170 1.545227 -0.801837 11 1 0 -5.725602 1.328668 -1.770155 12 1 0 -5.895010 1.157215 0.008634 13 1 0 -5.146404 2.622246 -0.667786 14 6 0 -1.276154 -2.119952 -0.798728 15 8 0 -0.505366 -2.267930 -1.740544 16 8 0 -1.881921 -3.152749 -0.146133 17 6 0 -1.571579 -4.453911 -0.661443 18 1 0 -2.182390 -5.147526 -0.081856 19 1 0 -1.817298 -4.523131 -1.724579 20 1 0 -0.509396 -4.684566 -0.531496 21 1 0 0.858362 -2.569803 1.863803 22 6 0 2.108694 -1.073443 0.979527 23 6 0 2.836215 0.079788 1.338623 24 6 0 4.035875 0.386306 0.706231 25 6 0 4.528788 -0.442590 -0.305277 26 6 0 3.820156 -1.589906 -0.672852 27 6 0 2.632297 -1.913085 -0.024696 28 1 0 2.082781 -2.806161 -0.309878 29 1 0 4.200675 -2.238772 -1.456880 30 1 0 5.466047 -0.200261 -0.799025 31 1 0 4.587899 1.274371 1.000706 32 1 0 2.463152 0.712847 2.137577 33 1 0 -0.551070 -1.343752 3.170126 34 1 0 -1.266544 0.811146 3.000015 35 1 0 -1.264815 2.206395 1.318485 36 6 0 0.386961 1.732132 0.047587 37 6 0 0.764515 0.987609 -1.078487 38 6 0 1.686255 1.500566 -1.992525 39 6 0 2.254658 2.759489 -1.801462 40 6 0 1.887584 3.512742 -0.685576 41 6 0 0.953299 3.008318 0.217576 42 1 0 0.655995 3.610815 1.073373 43 1 0 2.312977 4.500223 -0.525263 44 1 0 2.970686 3.153754 -2.517863 45 1 0 1.961150 0.903422 -2.857412 46 1 0 0.342656 0.007451 -1.260574 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2705019 0.1782057 0.1362845 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2296.3560691031 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.18D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999974 -0.003203 0.000894 -0.006385 Ang= -0.82 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12300859 A.U. after 16 cycles NFock= 16 Conv=0.56D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.002791403 0.002747875 0.002019067 2 6 -0.000837167 -0.000881037 -0.002275819 3 6 0.001375406 0.000286340 0.000476550 4 6 0.000441650 -0.000224912 0.001285299 5 6 -0.000235944 -0.003195131 -0.002303522 6 6 0.002586602 -0.002169552 0.001080274 7 6 -0.002475283 0.000810756 -0.000741025 8 8 0.002847637 -0.000922283 -0.002687652 9 8 -0.001251051 -0.000576370 0.001092172 10 6 -0.000325681 0.000726028 0.001155342 11 1 -0.000122471 0.000182884 0.000317111 12 1 0.000074213 -0.000272643 0.000439601 13 1 -0.000187616 0.000509806 -0.000069536 14 6 0.000400702 0.000167905 0.001089455 15 8 0.001105063 -0.000263502 0.000658413 16 8 0.000213036 0.001016258 -0.000586767 17 6 0.000064634 0.000104060 0.000070278 18 1 0.000024582 0.000057648 0.000011624 19 1 -0.000037169 -0.000038854 -0.000082769 20 1 -0.000083102 0.000032241 0.000031691 21 1 0.000312472 0.000181178 0.000231561 22 6 -0.000178953 0.000824449 0.000802009 23 6 -0.000124140 -0.000848086 -0.000507424 24 6 0.000236035 0.000105981 -0.000560662 25 6 0.000119679 -0.000025607 -0.000217423 26 6 -0.000090603 0.000155296 0.000204743 27 6 -0.000175654 -0.000264611 -0.000026494 28 1 -0.000065269 0.000092202 -0.000168854 29 1 0.000025066 0.000037959 -0.000052579 30 1 0.000020609 0.000015084 0.000035402 31 1 0.000034724 0.000007128 0.000087786 32 1 0.000242347 -0.000046371 -0.000054572 33 1 0.000089380 -0.000138238 -0.000377862 34 1 -0.000052527 0.000227080 0.000133456 35 1 0.000162772 0.001029826 -0.000969650 36 6 -0.000000559 -0.000215039 0.000196854 37 6 -0.000899405 0.000184421 0.000898441 38 6 -0.000353851 0.000061784 0.000453065 39 6 -0.000022584 0.000157091 0.000014818 40 6 -0.000259677 -0.000248266 -0.000277819 41 6 -0.000296579 0.000048577 -0.000468330 42 1 0.000080374 0.000185194 -0.000003822 43 1 -0.000039073 -0.000001468 0.000068164 44 1 0.000029121 0.000031118 -0.000005845 45 1 0.000085558 -0.000210914 -0.000023466 46 1 0.000334099 0.000556715 -0.000391288 ------------------------------------------------------------------- Cartesian Forces: Max 0.003195131 RMS 0.000855495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004704397 RMS 0.000854596 Search for a saddle point. Step number 46 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01834 -0.00083 0.00202 0.00418 0.01130 Eigenvalues --- 0.01179 0.01201 0.01276 0.01501 0.01622 Eigenvalues --- 0.01743 0.01837 0.01906 0.02000 0.02105 Eigenvalues --- 0.02107 0.02125 0.02126 0.02139 0.02150 Eigenvalues --- 0.02151 0.02152 0.02157 0.02162 0.02164 Eigenvalues --- 0.02171 0.02197 0.02287 0.02304 0.02386 Eigenvalues --- 0.02501 0.02730 0.03443 0.03952 0.04475 Eigenvalues --- 0.05010 0.05414 0.06006 0.06682 0.06869 Eigenvalues --- 0.07096 0.07811 0.08335 0.09701 0.10164 Eigenvalues --- 0.10173 0.10637 0.10644 0.13783 0.15609 Eigenvalues --- 0.15955 0.15994 0.15995 0.15998 0.15998 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16003 Eigenvalues --- 0.16006 0.16012 0.16018 0.16024 0.16046 Eigenvalues --- 0.16051 0.16118 0.18043 0.20224 0.21984 Eigenvalues --- 0.22001 0.22008 0.22029 0.22196 0.23516 Eigenvalues --- 0.23733 0.24808 0.24896 0.25013 0.25064 Eigenvalues --- 0.25097 0.25943 0.28913 0.29793 0.31511 Eigenvalues --- 0.31783 0.32864 0.34419 0.34434 0.34443 Eigenvalues --- 0.34448 0.34453 0.34480 0.34751 0.34757 Eigenvalues --- 0.34778 0.34779 0.34888 0.34980 0.35149 Eigenvalues --- 0.35151 0.35175 0.35175 0.35182 0.35188 Eigenvalues --- 0.35198 0.35464 0.35737 0.36310 0.36934 Eigenvalues --- 0.37812 0.39800 0.40106 0.41597 0.41762 Eigenvalues --- 0.42029 0.42098 0.44958 0.45344 0.45705 Eigenvalues --- 0.45934 0.46395 0.46413 0.46469 0.46735 Eigenvalues --- 0.47702 0.54764 0.55221 0.59686 0.64777 Eigenvalues --- 0.96857 0.97830 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D5 D14 1 -0.59138 -0.49011 0.19723 -0.19535 0.18361 D6 D25 A24 D28 D35 1 -0.17241 0.16281 -0.13650 0.12965 -0.11329 RFO step: Lambda0=4.651839758D-04 Lambda=-1.66854226D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10985428 RMS(Int)= 0.03537625 Iteration 2 RMS(Cart)= 0.02187887 RMS(Int)= 0.00955087 Iteration 3 RMS(Cart)= 0.00722492 RMS(Int)= 0.00184442 Iteration 4 RMS(Cart)= 0.00062442 RMS(Int)= 0.00184211 Iteration 5 RMS(Cart)= 0.00000318 RMS(Int)= 0.00184211 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.00184211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66995 -0.00076 0.00000 0.01109 0.00873 2.67869 R2 3.68816 0.00428 0.00000 -0.06775 -0.06841 3.61975 R3 2.05750 0.00007 0.00000 0.00013 0.00013 2.05763 R4 2.85487 -0.00020 0.00000 -0.00028 -0.00028 2.85459 R5 2.67980 0.00233 0.00000 -0.00663 -0.00988 2.66992 R6 2.05800 -0.00009 0.00000 -0.00022 -0.00022 2.05778 R7 2.59373 0.00058 0.00000 0.01284 0.01050 2.60423 R8 2.06218 -0.00013 0.00000 -0.00042 -0.00042 2.06175 R9 6.29927 0.00020 0.00000 -0.13060 -0.12775 6.17153 R10 2.06103 0.00026 0.00000 0.00120 0.00120 2.06224 R11 2.75308 0.00017 0.00000 0.00028 0.00028 2.75336 R12 2.37119 0.00113 0.00000 0.01592 0.01837 2.38956 R13 2.67158 0.00198 0.00000 0.00661 0.00661 2.67818 R14 2.80070 0.00083 0.00000 0.00775 0.00775 2.80845 R15 2.29811 -0.00308 0.00000 -0.00296 -0.00296 2.29516 R16 2.54762 -0.00340 0.00000 -0.00466 -0.00466 2.54296 R17 2.72102 -0.00153 0.00000 -0.00493 -0.00493 2.71609 R18 2.06078 -0.00036 0.00000 -0.00109 -0.00109 2.05969 R19 2.06500 0.00043 0.00000 0.00149 0.00149 2.06649 R20 2.06492 0.00040 0.00000 0.00123 0.00123 2.06614 R21 2.31677 0.00041 0.00000 0.00144 0.00144 2.31821 R22 2.57690 -0.00121 0.00000 -0.00145 -0.00145 2.57545 R23 2.70889 -0.00003 0.00000 -0.00020 -0.00020 2.70869 R24 2.06154 -0.00004 0.00000 -0.00005 -0.00005 2.06150 R25 2.06614 0.00004 0.00000 0.00009 0.00009 2.06623 R26 2.06864 0.00002 0.00000 0.00023 0.00023 2.06887 R27 2.66457 -0.00063 0.00000 -0.00171 -0.00169 2.66288 R28 2.66419 -0.00013 0.00000 -0.00001 0.00001 2.66421 R29 2.62737 0.00036 0.00000 0.00089 0.00089 2.62826 R30 2.05126 -0.00023 0.00000 -0.00088 -0.00088 2.05038 R31 2.64101 -0.00002 0.00000 -0.00023 -0.00025 2.64076 R32 2.05286 -0.00002 0.00000 -0.00014 -0.00014 2.05272 R33 2.64130 -0.00023 0.00000 -0.00014 -0.00016 2.64113 R34 2.05361 0.00002 0.00000 0.00006 0.00006 2.05367 R35 2.62907 0.00008 0.00000 0.00005 0.00005 2.62912 R36 2.05322 0.00004 0.00000 0.00013 0.00013 2.05336 R37 2.05353 -0.00012 0.00000 -0.00133 -0.00133 2.05221 R38 2.64892 -0.00062 0.00000 -0.00340 -0.00340 2.64552 R39 2.65793 0.00061 0.00000 0.00178 0.00178 2.65971 R40 2.63764 -0.00012 0.00000 -0.00066 -0.00066 2.63698 R41 2.04565 -0.00021 0.00000 -0.00001 -0.00001 2.04564 R42 2.63512 0.00003 0.00000 0.00012 0.00013 2.63525 R43 2.05292 0.00005 0.00000 0.00019 0.00019 2.05312 R44 2.63706 -0.00020 0.00000 -0.00031 -0.00032 2.63674 R45 2.05396 0.00004 0.00000 0.00011 0.00011 2.05407 R46 2.63413 -0.00031 0.00000 -0.00063 -0.00063 2.63350 R47 2.05431 0.00001 0.00000 0.00004 0.00004 2.05436 R48 2.05605 -0.00011 0.00000 -0.00137 -0.00137 2.05468 A1 1.69868 -0.00216 0.00000 -0.00417 -0.00454 1.69414 A2 1.89920 0.00147 0.00000 0.01061 0.00914 1.90834 A3 2.29057 -0.00083 0.00000 -0.01098 -0.00987 2.28070 A4 1.71279 -0.00032 0.00000 0.00420 0.00515 1.71794 A5 1.84647 0.00335 0.00000 0.03745 0.03693 1.88340 A6 1.91197 -0.00123 0.00000 -0.02427 -0.02454 1.88743 A7 2.29024 0.00016 0.00000 -0.00685 -0.00698 2.28325 A8 1.95472 0.00043 0.00000 0.00757 0.00791 1.96263 A9 1.97502 -0.00043 0.00000 0.00220 0.00190 1.97692 A10 2.30952 0.00079 0.00000 -0.00404 -0.00374 2.30578 A11 1.96788 -0.00033 0.00000 0.00125 0.00121 1.96910 A12 1.99223 -0.00045 0.00000 0.00200 0.00171 1.99393 A13 1.24509 -0.00052 0.00000 0.01887 0.02082 1.26591 A14 1.99819 0.00018 0.00000 0.01106 0.00997 2.00816 A15 2.29052 -0.00025 0.00000 -0.01935 -0.01877 2.27175 A16 1.78506 0.00003 0.00000 -0.00393 -0.00479 1.78027 A17 1.84519 -0.00001 0.00000 -0.00074 -0.00127 1.84392 A18 1.98274 0.00015 0.00000 0.00541 0.00565 1.98839 A19 1.72758 -0.00037 0.00000 -0.00288 -0.00948 1.71810 A20 1.41171 0.00034 0.00000 -0.01865 -0.04232 1.36939 A21 3.09021 -0.00054 0.00000 -0.09018 -0.09300 2.99721 A22 2.09021 0.00133 0.00000 0.02810 0.03352 2.12372 A23 1.83247 -0.00223 0.00000 0.00224 -0.00057 1.83190 A24 2.35195 0.00089 0.00000 -0.03031 -0.03278 2.31918 A25 2.17833 0.00212 0.00000 0.01593 0.01591 2.19424 A26 1.92928 0.00170 0.00000 0.00511 0.00510 1.93437 A27 2.17551 -0.00383 0.00000 -0.02116 -0.02117 2.15434 A28 2.02076 -0.00470 0.00000 -0.01885 -0.01885 2.00192 A29 1.83721 -0.00012 0.00000 -0.00153 -0.00153 1.83568 A30 1.93102 -0.00029 0.00000 -0.00233 -0.00233 1.92869 A31 1.93170 -0.00043 0.00000 -0.00210 -0.00210 1.92960 A32 1.93047 0.00019 0.00000 0.00163 0.00163 1.93210 A33 1.93135 0.00021 0.00000 0.00121 0.00121 1.93256 A34 1.90182 0.00041 0.00000 0.00293 0.00293 1.90475 A35 2.17186 0.00135 0.00000 0.00959 0.00958 2.18144 A36 1.95135 0.00018 0.00000 0.00011 0.00010 1.95145 A37 2.15978 -0.00153 0.00000 -0.00954 -0.00955 2.15023 A38 2.00343 -0.00048 0.00000 -0.00205 -0.00205 2.00138 A39 1.83891 0.00008 0.00000 0.00100 0.00100 1.83991 A40 1.93730 -0.00010 0.00000 -0.00028 -0.00028 1.93703 A41 1.93762 -0.00012 0.00000 -0.00079 -0.00079 1.93683 A42 1.92892 0.00002 0.00000 -0.00002 -0.00002 1.92889 A43 1.92437 -0.00000 0.00000 -0.00056 -0.00056 1.92381 A44 1.89669 0.00011 0.00000 0.00062 0.00062 1.89731 A45 2.12020 0.00019 0.00000 0.00024 0.00005 2.12025 A46 2.08810 -0.00019 0.00000 0.00250 0.00231 2.09041 A47 2.06789 0.00006 0.00000 0.00085 0.00077 2.06866 A48 2.10560 -0.00009 0.00000 -0.00040 -0.00035 2.10525 A49 2.07958 -0.00006 0.00000 -0.00041 -0.00044 2.07914 A50 2.09758 0.00016 0.00000 0.00090 0.00088 2.09846 A51 2.09760 0.00010 0.00000 0.00025 0.00026 2.09785 A52 2.08908 -0.00003 0.00000 -0.00016 -0.00016 2.08892 A53 2.09650 -0.00007 0.00000 -0.00009 -0.00010 2.09641 A54 2.09252 -0.00013 0.00000 -0.00049 -0.00050 2.09201 A55 2.09529 0.00008 0.00000 0.00022 0.00023 2.09551 A56 2.09534 0.00005 0.00000 0.00024 0.00025 2.09559 A57 2.09559 -0.00004 0.00000 0.00051 0.00051 2.09610 A58 2.09719 -0.00002 0.00000 -0.00021 -0.00022 2.09697 A59 2.09033 0.00006 0.00000 -0.00023 -0.00024 2.09009 A60 2.10668 0.00010 0.00000 -0.00061 -0.00056 2.10612 A61 2.08126 -0.00001 0.00000 0.00127 0.00124 2.08250 A62 2.09486 -0.00009 0.00000 -0.00084 -0.00087 2.09399 A63 2.21534 0.00208 0.00000 0.00081 0.00081 2.21615 A64 2.00560 -0.00173 0.00000 0.00053 0.00053 2.00614 A65 2.06072 -0.00034 0.00000 -0.00124 -0.00125 2.05947 A66 2.10452 -0.00007 0.00000 0.00029 0.00029 2.10481 A67 2.10724 0.00077 0.00000 0.00343 0.00342 2.11066 A68 2.07140 -0.00070 0.00000 -0.00377 -0.00377 2.06763 A69 2.10743 0.00043 0.00000 0.00160 0.00160 2.10903 A70 2.07882 -0.00042 0.00000 -0.00245 -0.00246 2.07636 A71 2.09693 -0.00001 0.00000 0.00088 0.00087 2.09780 A72 2.08250 -0.00023 0.00000 -0.00136 -0.00136 2.08115 A73 2.10100 0.00010 0.00000 0.00038 0.00038 2.10137 A74 2.09966 0.00013 0.00000 0.00099 0.00099 2.10064 A75 2.09334 -0.00021 0.00000 -0.00063 -0.00064 2.09270 A76 2.10054 0.00016 0.00000 0.00089 0.00088 2.10142 A77 2.08914 0.00005 0.00000 -0.00016 -0.00016 2.08898 A78 2.11755 0.00042 0.00000 0.00150 0.00150 2.11905 A79 2.08000 -0.00006 0.00000 0.00109 0.00109 2.08109 A80 2.08563 -0.00036 0.00000 -0.00260 -0.00259 2.08304 D1 1.20021 0.00065 0.00000 -0.01708 -0.01833 1.18188 D2 -1.53322 0.00024 0.00000 -0.02733 -0.02831 -1.56153 D3 2.96681 -0.00021 0.00000 -0.01200 -0.01270 2.95412 D4 0.23338 -0.00062 0.00000 -0.02226 -0.02267 0.21071 D5 -0.86861 -0.00146 0.00000 -0.06077 -0.06147 -0.93008 D6 2.68114 -0.00187 0.00000 -0.07103 -0.07144 2.60970 D7 -1.18308 0.00053 0.00000 0.02334 0.02092 -1.16216 D8 1.83835 0.00047 0.00000 0.02078 0.01902 1.85738 D9 -3.10811 -0.00048 0.00000 0.01246 0.01147 -3.09665 D10 -0.08668 -0.00054 0.00000 0.00990 0.00957 -0.07711 D11 1.20180 0.00003 0.00000 0.02668 0.02554 1.22735 D12 -2.05995 -0.00003 0.00000 0.02412 0.02365 -2.03630 D13 1.46341 -0.00046 0.00000 -0.00093 -0.00114 1.46228 D14 -1.73894 -0.00034 0.00000 0.00102 0.00081 -1.73812 D15 -0.54552 -0.00028 0.00000 -0.02789 -0.02778 -0.57330 D16 2.53531 -0.00016 0.00000 -0.02594 -0.02583 2.50949 D17 -2.37572 -0.00093 0.00000 -0.03982 -0.03973 -2.41545 D18 0.70511 -0.00081 0.00000 -0.03787 -0.03778 0.66733 D19 0.41732 -0.00149 0.00000 -0.02401 -0.02478 0.39254 D20 -2.53380 -0.00144 0.00000 -0.01879 -0.01944 -2.55324 D21 -3.13609 -0.00091 0.00000 -0.01273 -0.01368 3.13341 D22 0.19597 -0.00086 0.00000 -0.00750 -0.00835 0.18762 D23 -1.08733 -0.00088 0.00000 0.01048 0.01021 -1.07712 D24 -2.75104 -0.00063 0.00000 0.01020 0.00948 -2.74156 D25 0.56784 -0.00127 0.00000 0.03067 0.03047 0.59831 D26 1.86174 -0.00091 0.00000 0.00512 0.00476 1.86651 D27 0.19804 -0.00067 0.00000 0.00485 0.00403 0.20207 D28 -2.76627 -0.00131 0.00000 0.02531 0.02502 -2.74125 D29 0.60765 0.00037 0.00000 0.01976 0.01806 0.62572 D30 -2.58591 -0.00017 0.00000 -0.07073 -0.06590 -2.65182 D31 2.56204 0.00050 0.00000 0.03443 0.03191 2.59395 D32 -0.63153 -0.00004 0.00000 -0.05606 -0.05206 -0.68358 D33 -1.64177 0.00068 0.00000 0.03842 0.03557 -1.60620 D34 1.44785 0.00013 0.00000 -0.05207 -0.04839 1.39945 D35 0.51831 -0.00014 0.00000 -0.05579 -0.05659 0.46173 D36 -2.75203 0.00042 0.00000 -0.02281 -0.02360 -2.77563 D37 1.89255 -0.00088 0.00000 -0.03340 -0.03239 1.86016 D38 -1.37780 -0.00031 0.00000 -0.00042 0.00059 -1.37720 D39 -2.44723 -0.00078 0.00000 -0.03594 -0.03616 -2.48339 D40 0.56561 -0.00021 0.00000 -0.00297 -0.00318 0.56243 D41 0.38530 -0.00042 0.00000 -0.02063 -0.01926 0.36604 D42 -2.59250 -0.00010 0.00000 -0.02219 -0.02184 -2.61434 D43 -1.13650 -0.00021 0.00000 0.32729 0.32707 -0.80943 D44 2.16889 0.00012 0.00000 0.32573 0.32449 2.49338 D45 -1.61775 0.00015 0.00000 0.00081 -0.00036 -1.61811 D46 1.54450 -0.00016 0.00000 -0.00787 -0.00908 1.53542 D47 -0.08777 0.00000 0.00000 -0.33246 -0.33125 -0.41902 D48 3.07448 -0.00030 0.00000 -0.34114 -0.33997 2.73451 D49 -0.60445 0.00025 0.00000 0.18850 0.18770 -0.41675 D50 2.54976 0.00089 0.00000 0.19876 0.19804 2.74780 D51 2.39006 0.00016 0.00000 0.19219 0.19291 2.58297 D52 -0.73891 0.00080 0.00000 0.20245 0.20325 -0.53566 D53 3.11062 -0.00031 0.00000 0.00058 0.00067 3.11129 D54 -0.01838 0.00028 0.00000 0.01050 0.01041 -0.00797 D55 3.11907 -0.00001 0.00000 0.00180 0.00180 3.12086 D56 -1.07819 -0.00001 0.00000 0.00162 0.00162 -1.07657 D57 1.03173 0.00003 0.00000 0.00236 0.00236 1.03409 D58 3.10080 0.00031 0.00000 0.01868 0.01865 3.11944 D59 -0.02031 -0.00002 0.00000 0.00981 0.00985 -0.01046 D60 -3.07453 -0.00004 0.00000 -0.00544 -0.00544 -3.07997 D61 -0.98611 -0.00001 0.00000 -0.00501 -0.00501 -0.99113 D62 1.12551 -0.00002 0.00000 -0.00495 -0.00495 1.12057 D63 3.02487 0.00053 0.00000 0.03045 0.03043 3.05530 D64 -0.08541 0.00035 0.00000 0.02710 0.02709 -0.05832 D65 0.01058 -0.00000 0.00000 -0.00227 -0.00227 0.00832 D66 -3.09969 -0.00018 0.00000 -0.00562 -0.00561 -3.10531 D67 -3.04860 -0.00043 0.00000 -0.02743 -0.02745 -3.07604 D68 0.12293 -0.00032 0.00000 -0.02088 -0.02089 0.10204 D69 -0.03191 0.00013 0.00000 0.00451 0.00451 -0.02740 D70 3.13961 0.00023 0.00000 0.01106 0.01107 -3.13250 D71 0.01063 -0.00009 0.00000 0.00092 0.00091 0.01155 D72 -3.13284 -0.00002 0.00000 0.00245 0.00245 -3.13039 D73 3.12059 0.00009 0.00000 0.00428 0.00427 3.12486 D74 -0.02289 0.00016 0.00000 0.00581 0.00581 -0.01708 D75 -0.01100 0.00006 0.00000 -0.00170 -0.00170 -0.01270 D76 3.14020 0.00006 0.00000 0.00116 0.00116 3.14136 D77 3.13249 -0.00001 0.00000 -0.00324 -0.00325 3.12924 D78 0.00049 -0.00001 0.00000 -0.00038 -0.00038 0.00011 D79 -0.01023 0.00006 0.00000 0.00391 0.00392 -0.00631 D80 -3.13882 -0.00010 0.00000 -0.00238 -0.00238 -3.14120 D81 3.12176 0.00007 0.00000 0.00105 0.00105 3.12282 D82 -0.00683 -0.00009 0.00000 -0.00524 -0.00524 -0.01207 D83 0.03197 -0.00016 0.00000 -0.00538 -0.00538 0.02659 D84 -3.13978 -0.00026 0.00000 -0.01194 -0.01194 3.13146 D85 -3.12257 0.00000 0.00000 0.00089 0.00089 -3.12168 D86 -0.01114 -0.00011 0.00000 -0.00567 -0.00567 -0.01681 D87 3.08971 0.00012 0.00000 -0.00124 -0.00124 3.08847 D88 -0.04430 0.00010 0.00000 0.00566 0.00567 -0.03863 D89 0.01057 0.00004 0.00000 -0.00330 -0.00330 0.00727 D90 -3.12344 0.00001 0.00000 0.00360 0.00362 -3.11983 D91 -3.11280 -0.00012 0.00000 0.00560 0.00561 -3.10719 D92 0.03124 -0.00011 0.00000 0.00681 0.00681 0.03805 D93 -0.02624 0.00008 0.00000 0.00744 0.00744 -0.01880 D94 3.11779 0.00009 0.00000 0.00865 0.00865 3.12644 D95 0.00546 -0.00011 0.00000 -0.00194 -0.00194 0.00352 D96 -3.14069 0.00001 0.00000 0.00536 0.00536 -3.13533 D97 3.13962 -0.00008 0.00000 -0.00867 -0.00865 3.13097 D98 -0.00652 0.00004 0.00000 -0.00137 -0.00136 -0.00788 D99 -0.00631 0.00004 0.00000 0.00314 0.00315 -0.00317 D100 -3.13994 0.00005 0.00000 0.00175 0.00175 -3.13819 D101 3.13988 -0.00007 0.00000 -0.00423 -0.00423 3.13565 D102 0.00625 -0.00006 0.00000 -0.00562 -0.00563 0.00062 D103 -0.00911 0.00008 0.00000 0.00096 0.00096 -0.00815 D104 -3.13123 -0.00006 0.00000 -0.00475 -0.00475 -3.13599 D105 3.12452 0.00007 0.00000 0.00235 0.00235 3.12687 D106 0.00240 -0.00007 0.00000 -0.00336 -0.00336 -0.00096 D107 0.02580 -0.00014 0.00000 -0.00634 -0.00634 0.01946 D108 -3.11824 -0.00015 0.00000 -0.00755 -0.00755 -3.12579 D109 -3.13513 -0.00001 0.00000 -0.00066 -0.00066 -3.13580 D110 0.00401 -0.00001 0.00000 -0.00186 -0.00186 0.00214 Item Value Threshold Converged? Maximum Force 0.004704 0.000450 NO RMS Force 0.000855 0.000300 NO Maximum Displacement 0.488203 0.001800 NO RMS Displacement 0.114471 0.001200 NO Predicted change in Energy=-1.176571D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.352194 -0.188441 -0.343081 2 6 0 0.215390 -0.641134 0.993204 3 6 0 1.156261 -0.713476 2.044729 4 6 0 2.337593 -0.042405 2.275553 5 6 0 2.687823 -1.714856 -0.507593 6 6 0 1.509590 -1.589240 -0.949122 7 6 0 0.653508 -2.450524 -1.805866 8 8 0 -0.556080 -2.537783 -1.739530 9 8 0 1.402016 -3.162144 -2.668527 10 6 0 0.658288 -4.055656 -3.513703 11 1 0 1.402768 -4.528670 -4.154000 12 1 0 0.133868 -4.803778 -2.912764 13 1 0 -0.070239 -3.501348 -4.111548 14 6 0 4.025383 -1.654173 -0.043049 15 8 0 4.838219 -0.788363 -0.350574 16 8 0 4.320190 -2.692894 0.788554 17 6 0 5.669229 -2.707348 1.272761 18 1 0 5.756226 -3.621473 1.861711 19 1 0 6.382571 -2.715980 0.444148 20 1 0 5.869897 -1.832597 1.899760 21 1 0 3.038172 -0.554164 2.937521 22 6 0 2.716478 1.328747 1.960451 23 6 0 1.752961 2.350554 1.845553 24 6 0 2.141108 3.671054 1.645582 25 6 0 3.495947 3.997507 1.542369 26 6 0 4.463796 2.995617 1.655718 27 6 0 4.080172 1.676945 1.878370 28 1 0 4.833390 0.898564 1.956717 29 1 0 5.518572 3.244328 1.576562 30 1 0 3.796786 5.030003 1.385902 31 1 0 1.385925 4.448143 1.569593 32 1 0 0.701966 2.098570 1.941295 33 1 0 0.989856 -1.567136 2.703461 34 1 0 -0.620733 -1.327837 1.116089 35 1 0 -0.537487 -0.460470 -0.908829 36 6 0 0.877071 1.117651 -0.891257 37 6 0 2.215400 1.455858 -1.124386 38 6 0 2.548270 2.684355 -1.696412 39 6 0 1.558133 3.602685 -2.044209 40 6 0 0.219614 3.280283 -1.817732 41 6 0 -0.113187 2.047793 -1.258893 42 1 0 -1.159848 1.799888 -1.099996 43 1 0 -0.567869 3.979928 -2.086418 44 1 0 1.825291 4.556280 -2.492297 45 1 0 3.595051 2.917093 -1.871008 46 1 0 3.014141 0.767813 -0.878571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417499 0.000000 3 C 2.573679 1.412861 0.000000 4 C 3.289435 2.550811 1.378101 0.000000 5 C 2.795027 3.085157 3.140508 3.265832 0.000000 6 C 1.915488 2.519224 3.139259 3.671079 1.264500 7 C 2.710637 3.361641 4.254077 5.029231 2.522926 8 O 2.880007 3.414715 4.536609 5.542666 3.566201 9 O 3.918257 4.601287 5.317062 5.920474 2.901306 10 C 5.010179 5.671625 6.504945 7.241667 4.316834 11 H 5.870639 6.558697 7.282905 7.895545 4.781757 12 H 5.286991 5.708838 6.507886 7.378734 4.674288 13 H 5.035390 5.858404 6.868499 7.652255 4.877187 14 C 3.966196 4.076286 3.670910 3.289734 1.417233 15 O 4.525968 4.816426 4.393165 3.702179 2.346753 16 O 4.826787 4.593580 3.937831 3.628629 2.302428 17 C 6.101369 5.838814 4.993830 4.382615 3.611576 18 H 6.771291 6.351187 5.445146 4.966694 4.320172 19 H 6.585867 6.529975 5.821185 5.183040 3.944518 20 H 6.178886 5.849348 4.846836 3.977837 3.991842 21 H 4.255653 3.428706 2.089030 1.091288 3.652227 22 C 3.632900 3.327377 2.571392 1.457018 3.918620 23 C 3.633010 3.469988 3.127939 2.500589 4.789449 24 C 4.695817 4.767489 4.511469 3.771637 5.826070 25 C 5.564194 5.707943 5.283925 4.266173 6.122622 26 C 5.571238 5.631503 4.984826 3.759590 5.479284 27 C 4.723593 4.592771 3.780350 2.480020 4.374445 28 H 5.152841 4.962353 4.015931 2.686277 4.184047 29 H 6.493104 6.600065 5.908736 4.627076 6.078680 30 H 6.487430 6.718809 6.355626 5.352574 7.092831 31 H 5.121018 5.253867 5.188527 4.644252 6.632662 32 H 3.251328 2.939662 2.850384 2.714917 4.948020 33 H 3.404238 2.093384 1.091033 2.079496 3.635352 34 H 2.091409 1.088928 2.097026 3.427592 3.705762 35 H 1.088854 2.053580 3.414132 4.310586 3.483834 36 C 1.510585 2.661266 3.471453 3.675260 3.383655 37 C 2.604936 3.589094 3.983852 3.717434 3.264513 38 C 3.860985 4.871882 5.242049 4.822459 4.559147 39 C 4.326749 5.388769 5.959040 5.705662 5.649215 40 C 3.771500 4.824819 5.634361 5.681643 5.723629 41 C 2.460900 3.522815 4.488877 4.782003 4.750541 42 H 2.610103 3.497335 4.644422 5.198121 5.244896 43 H 4.610969 5.608188 6.485911 6.606638 6.747058 44 H 5.413088 6.461703 6.985882 6.644001 6.634016 45 H 4.742891 5.682146 5.870411 5.247266 4.912933 46 H 2.878738 3.649887 3.767176 3.326059 2.531354 6 7 8 9 10 6 C 0.000000 7 C 1.486168 0.000000 8 O 2.406548 1.214545 0.000000 9 O 2.332799 1.345678 2.255438 0.000000 10 C 3.658551 2.343753 2.631790 1.437295 0.000000 11 H 4.350046 3.223944 3.691935 2.018421 1.089942 12 H 4.010206 2.651990 2.643339 2.088734 1.093540 13 H 4.019074 2.635187 2.605949 2.089235 1.093356 14 C 2.674770 3.887317 4.964737 4.006141 5.399064 15 O 3.475548 4.732067 5.838505 4.776530 6.176764 16 O 3.483825 4.498256 5.494841 4.548334 5.811718 17 C 4.846599 5.890785 6.917884 5.826637 7.059582 18 H 5.483125 6.392180 7.347689 6.300252 7.421089 19 H 5.191983 6.160779 7.276338 5.890139 7.087083 20 H 5.214176 6.428391 7.418551 6.526783 7.836354 21 H 4.302783 5.637599 6.223198 6.395806 7.716384 22 C 4.293815 5.720479 6.272922 6.582048 7.949485 23 C 4.836467 6.131232 6.486935 7.133717 8.423744 24 C 5.899322 7.183256 7.568584 8.114825 9.408455 25 C 6.431554 7.801746 8.360610 8.566026 9.923185 26 C 6.044290 7.494085 8.206423 8.123522 9.535474 27 C 5.026984 6.507812 7.235189 7.159859 8.581751 28 H 5.067614 6.545596 7.383570 7.046741 8.479462 29 H 6.768634 8.218334 9.018352 8.718355 10.140165 30 H 7.382275 8.719281 9.272926 9.449053 10.789138 31 H 6.542875 7.715035 7.970247 8.710820 9.933980 32 H 4.754652 5.893881 6.052018 7.029626 8.223954 33 H 3.689442 4.607335 4.803358 5.618913 6.704909 34 H 2.978541 3.379636 3.102049 4.666852 5.523754 35 H 2.338006 2.486657 2.237328 3.762612 4.597892 36 C 2.780412 3.690307 4.016925 4.663787 5.804154 37 C 3.130736 4.261894 4.899864 4.936792 6.205661 38 C 4.461044 5.474403 6.075324 6.036593 7.232035 39 C 5.306379 6.125071 6.501390 6.795371 7.849798 40 C 5.111827 5.747221 5.870068 6.605058 7.542198 41 C 3.994668 4.595852 4.631918 5.605921 6.552208 42 H 4.316810 4.674667 4.425937 5.800448 6.589309 43 H 6.051852 6.551426 6.526946 7.431587 8.252952 44 H 6.344169 7.137197 7.520859 7.732031 8.750464 45 H 5.050352 6.121130 6.856008 6.511725 7.742238 46 H 2.797204 4.097579 4.941123 4.609496 5.979952 11 12 13 14 15 11 H 0.000000 12 H 1.796235 0.000000 13 H 1.796369 1.781871 0.000000 14 C 5.660456 5.770543 6.061259 0.000000 15 O 6.344941 6.694722 6.752643 1.226745 0.000000 16 O 6.025800 5.973347 6.628760 1.362870 2.278860 17 C 7.139302 7.249404 7.909659 2.354307 2.647319 18 H 7.480935 7.470232 8.345175 3.239474 3.709913 19 H 7.016214 7.394190 7.937880 2.630805 2.594670 20 H 7.992000 8.055453 8.614277 2.684879 2.686780 21 H 8.292220 7.792306 8.248484 3.326920 3.755874 22 C 8.568646 8.247785 8.244076 3.824272 3.784809 23 C 9.134604 8.743426 8.547273 4.976802 4.918800 24 C 10.070540 9.830071 9.459279 5.895762 5.580811 25 C 10.465453 10.421823 10.045760 5.893669 5.318785 26 C 9.986872 10.022468 9.799459 4.969765 4.299291 27 C 9.059119 8.973742 8.939785 3.845933 3.408896 28 H 8.863684 8.849523 8.957045 3.341917 2.858205 29 H 10.497556 10.673383 10.444787 5.371040 4.520988 30 H 11.304427 11.340139 10.860930 6.839033 6.160626 31 H 10.646266 10.356506 9.878775 6.841463 6.559449 32 H 9.031283 8.457366 8.282047 5.391271 5.540364 33 H 7.481040 6.538391 7.163053 4.094547 4.974286 34 H 6.489509 5.374313 5.688179 4.799634 5.678230 35 H 5.553915 4.830196 4.441022 4.795235 5.414553 36 C 6.542384 6.300965 5.709889 4.279525 4.428987 37 C 6.756738 6.834772 6.222634 3.757343 3.537583 38 C 7.705819 7.961217 7.138095 4.872196 4.372061 39 C 8.402041 8.570387 7.575802 6.142192 5.736608 40 C 8.236367 8.158338 7.164923 6.479370 6.327555 41 C 7.343679 7.052683 6.239588 5.684240 5.777997 42 H 7.479611 6.969091 6.193529 6.319358 6.575522 43 H 8.975218 8.850354 7.766484 7.550922 7.414550 44 H 9.245329 9.520945 8.434476 7.029151 6.498456 45 H 8.090583 8.525074 7.723390 4.941973 4.193756 46 H 6.432550 6.593674 6.179910 2.754401 2.455143 16 17 18 19 20 16 O 0.000000 17 C 1.433378 0.000000 18 H 2.018941 1.090897 0.000000 19 H 2.091068 1.093404 1.794913 0.000000 20 H 2.092004 1.094799 1.792888 1.778203 0.000000 21 H 3.291776 3.785510 4.237165 4.698443 3.275669 22 C 4.485402 5.047942 5.809862 5.665619 4.465628 23 C 5.757106 6.422430 7.189679 7.004784 5.869485 24 C 6.781056 7.298674 8.142281 7.760648 6.652717 25 C 6.782999 7.053433 7.953596 7.389831 6.305036 26 C 5.756019 5.841535 6.745272 6.145888 5.034713 27 C 4.510078 4.702541 5.557218 5.162928 3.939602 28 H 3.811371 3.764177 4.614259 4.213402 2.921786 29 H 6.108001 5.961329 6.875828 6.128142 5.099319 30 H 7.763627 7.961498 8.883346 8.220307 7.187289 31 H 7.759790 8.344810 9.181697 8.806689 7.724165 32 H 6.113794 6.943881 7.633529 7.595434 6.493328 33 H 4.003164 5.024292 5.258053 5.958667 4.952899 34 H 5.136475 6.441367 6.817794 7.171103 6.557225 35 H 5.609086 6.952058 7.568266 7.403045 7.129199 36 C 5.403432 6.502181 7.337866 6.840363 6.435996 37 C 5.030072 5.916716 6.872664 6.101627 5.771893 38 C 6.183005 6.901219 7.919260 6.960422 6.660969 39 C 7.435577 8.229211 9.223267 8.330225 7.980507 40 C 7.699759 8.666093 9.582620 8.891193 8.478619 41 C 6.805951 7.902972 8.736632 8.233393 7.799475 42 H 7.333656 8.519474 9.273345 8.925555 8.462316 43 H 8.757005 9.741927 10.647215 9.977353 9.545674 44 H 8.339006 9.039459 10.064059 9.070683 8.744527 45 H 6.250684 6.769035 7.833053 6.697890 6.477127 46 H 4.057285 4.873855 5.856108 5.023219 4.757793 21 22 23 24 25 21 H 0.000000 22 C 2.145578 0.000000 23 C 3.358801 1.409133 0.000000 24 C 4.508469 2.432405 1.390815 0.000000 25 C 4.782647 2.811520 2.417101 1.397430 0.000000 26 C 4.034398 2.434017 2.792986 2.418924 1.397628 27 C 2.680562 1.409837 2.422960 2.791169 2.416448 28 H 2.509024 2.160182 3.407297 3.877097 3.400571 29 H 4.736363 3.415926 3.879564 3.405014 2.158579 30 H 5.845163 3.898265 3.401169 2.157648 1.086754 31 H 5.442814 3.413762 2.147266 1.086252 2.157778 32 H 3.672509 2.156676 1.085012 2.152041 3.401680 33 H 2.297062 3.452452 4.082478 5.466545 6.212397 34 H 4.159780 4.348260 4.438142 5.735594 6.744483 35 H 5.252477 4.692798 4.553529 5.547015 6.492343 36 C 4.703707 3.400032 3.126877 3.814866 4.590709 37 C 4.606108 3.127852 3.136060 3.547582 3.900174 38 C 5.674622 3.903667 3.645470 3.508316 3.621072 39 C 6.654888 4.748669 4.090971 3.736187 4.095674 40 C 6.727531 4.931277 4.078628 3.979873 4.747530 41 C 5.857570 4.346056 3.634798 4.019054 4.967323 42 H 6.282234 4.961271 4.178989 4.683564 5.786886 43 H 7.668213 5.847465 4.847836 4.621882 5.448211 44 H 7.554511 5.571189 4.866971 4.243278 4.402482 45 H 5.956651 4.239671 4.186537 3.879280 3.581656 46 H 4.038657 2.909174 3.393596 3.944913 4.064973 26 27 28 29 30 26 C 0.000000 27 C 1.391272 0.000000 28 H 2.150542 1.085980 0.000000 29 H 1.086589 2.148668 2.473176 0.000000 30 H 2.157876 3.400857 4.297577 2.487878 0.000000 31 H 3.404488 3.877350 4.963304 4.304416 2.486876 32 H 3.877835 3.404996 4.302198 4.964422 4.298798 33 H 5.829643 4.555753 4.627100 6.702936 7.289517 34 H 6.695961 5.631012 5.950712 7.668625 7.746574 35 H 6.598050 5.801706 6.237358 7.521872 7.361862 36 C 4.783140 4.271240 4.879694 5.670663 5.386714 37 C 3.892958 3.541581 4.081378 4.626521 4.645088 38 C 3.873357 4.017544 4.664351 4.455180 4.069585 39 C 4.743508 5.045372 5.834979 5.378056 4.337565 40 C 5.491718 5.579943 6.419188 6.292971 5.110866 41 C 5.508366 5.250162 6.010781 6.417805 5.583584 42 H 6.375664 6.028564 6.787840 7.338370 6.417285 43 H 6.347449 6.528978 7.417233 7.141660 5.675375 44 H 5.157849 5.698928 6.497790 5.649528 4.376258 45 H 3.632999 3.978837 4.501047 3.961409 3.887487 46 H 3.672496 3.092517 3.371293 4.293365 4.889441 31 32 33 34 35 31 H 0.000000 32 H 2.475167 0.000000 33 H 6.134013 3.755154 0.000000 34 H 6.131418 3.764408 2.273986 0.000000 35 H 5.825510 4.025933 4.075061 2.204438 0.000000 36 C 4.172156 3.002701 4.488073 3.500467 2.119375 37 C 4.110878 3.478788 5.029201 4.562054 3.361125 38 C 3.889573 4.121273 6.313692 5.835274 4.475724 39 C 3.715376 4.345069 7.042042 6.248599 4.710620 40 C 3.768043 3.969810 6.673224 5.527048 3.923332 41 C 4.001168 3.302765 5.475825 4.158488 2.567870 42 H 4.541026 3.578410 5.515828 3.870961 2.352253 43 H 4.171685 4.623253 7.492621 6.199292 4.593993 44 H 4.087014 5.192200 8.074037 7.323000 5.766964 45 H 4.366015 4.855262 6.915281 6.686929 5.423245 46 H 4.710565 3.881844 4.730821 4.645721 3.758145 36 37 38 39 40 36 C 0.000000 37 C 1.399949 0.000000 38 C 2.428114 1.395428 0.000000 39 C 2.822860 2.426301 1.394512 0.000000 40 C 2.442863 2.791490 2.406759 1.395303 0.000000 41 C 1.407455 2.406407 2.771279 2.414068 1.393588 42 H 2.158253 3.392823 3.858514 3.395444 2.147004 43 H 3.421826 3.878533 3.397196 2.159625 1.087118 44 H 3.909811 3.411156 2.158759 1.086968 2.159029 45 H 3.403721 2.143849 1.086463 2.156170 3.395338 46 H 2.165552 1.082505 2.135189 3.393401 3.873488 41 42 43 44 45 41 C 0.000000 42 H 1.087292 0.000000 43 H 2.150507 2.464963 0.000000 44 H 3.401690 4.295027 2.494822 0.000000 45 H 3.857641 4.944863 4.301851 2.490981 0.000000 46 H 3.400466 4.305390 4.960582 4.286019 2.437579 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.659543 1.362518 1.041037 2 6 0 -0.589463 0.576242 2.218391 3 6 0 -0.088655 -0.727889 2.429600 4 6 0 0.819768 -1.493342 1.731024 5 6 0 -1.689504 -0.882061 -0.267862 6 6 0 -1.953619 0.292280 0.119598 7 6 0 -3.213372 1.078608 0.177960 8 8 0 -3.484230 1.923290 1.007579 9 8 0 -4.051961 0.712833 -0.808867 10 6 0 -5.316474 1.396076 -0.806600 11 1 0 -5.854950 1.002600 -1.668687 12 1 0 -5.862405 1.188460 0.117891 13 1 0 -5.169865 2.475389 -0.901554 14 6 0 -1.218951 -2.119478 -0.773756 15 8 0 -0.403431 -2.243789 -1.681709 16 8 0 -1.794713 -3.178397 -0.137672 17 6 0 -1.382896 -4.463149 -0.621810 18 1 0 -1.974571 -5.187839 -0.060738 19 1 0 -1.576500 -4.558110 -1.693739 20 1 0 -0.315285 -4.625855 -0.442040 21 1 0 0.731058 -2.570234 1.883814 22 6 0 2.013584 -1.097217 0.995639 23 6 0 2.725398 0.073760 1.323950 24 6 0 3.918444 0.381902 0.678924 25 6 0 4.418588 -0.463179 -0.315313 26 6 0 3.725050 -1.629150 -0.651288 27 6 0 2.543058 -1.952250 0.007604 28 1 0 2.000793 -2.853840 -0.261539 29 1 0 4.109937 -2.289746 -1.423396 30 1 0 5.350911 -0.220182 -0.818066 31 1 0 4.460076 1.283222 0.951325 32 1 0 2.344494 0.721337 2.106770 33 1 0 -0.644413 -1.276333 3.191634 34 1 0 -1.316377 0.884586 2.968247 35 1 0 -1.280078 2.237463 1.228145 36 6 0 0.413144 1.749792 0.050467 37 6 0 0.871840 0.991606 -1.033327 38 6 0 1.830634 1.507684 -1.906022 39 6 0 2.355573 2.785658 -1.716590 40 6 0 1.908679 3.553480 -0.640669 41 6 0 0.941280 3.042966 0.222815 42 1 0 0.588756 3.654747 1.049649 43 1 0 2.301272 4.554135 -0.478236 44 1 0 3.099851 3.181822 -2.402596 45 1 0 2.163465 0.898611 -2.741877 46 1 0 0.483143 -0.000884 -1.222266 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2716403 0.1832717 0.1373734 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2309.7753763691 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.23D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999955 0.005410 0.007595 -0.001977 Ang= 1.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12260847 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.000984927 0.001765021 -0.001024830 2 6 -0.000983576 0.000107511 0.000505196 3 6 0.002232970 0.000292589 0.002514611 4 6 -0.001850925 0.001969170 0.001108200 5 6 -0.001052366 0.004938984 -0.005608537 6 6 0.002898256 -0.001338160 0.002368047 7 6 0.001643213 -0.000514110 -0.000305025 8 8 -0.001549045 0.000348260 0.000406951 9 8 0.000419291 -0.000272173 -0.000221453 10 6 0.000172524 -0.000276363 -0.000358572 11 1 -0.000021443 -0.000216934 -0.000200032 12 1 -0.000045367 0.000059119 -0.000316554 13 1 0.000022467 -0.000279183 0.000019410 14 6 -0.002376816 -0.001252427 0.003289667 15 8 -0.000467781 0.000072698 -0.001703629 16 8 0.000575843 -0.000753496 0.000190108 17 6 -0.000210872 -0.000232947 -0.000165205 18 1 -0.000054355 -0.000016215 0.000015892 19 1 0.000021307 0.000003153 0.000091929 20 1 0.000127919 -0.000078925 0.000084994 21 1 -0.000184514 -0.000134999 -0.000689576 22 6 0.000221317 -0.001946529 -0.000042170 23 6 -0.000097406 0.001305312 0.000746443 24 6 -0.000404910 -0.000148720 0.000964162 25 6 -0.000046811 -0.000101560 0.000527302 26 6 0.000254347 0.000075239 -0.000039740 27 6 0.000218273 0.000117443 0.000314042 28 1 0.000036705 0.000055930 0.000073089 29 1 -0.000015609 -0.000000487 0.000024753 30 1 0.000009134 -0.000022396 -0.000045662 31 1 0.000033746 -0.000093349 -0.000125328 32 1 0.000119049 0.000165207 0.000174247 33 1 0.000223344 -0.000182580 -0.000011350 34 1 0.000247817 -0.000505035 -0.000444009 35 1 -0.000033890 -0.000347263 0.001060491 36 6 0.000579104 -0.000023687 -0.000555092 37 6 0.000388163 -0.000952574 -0.001370613 38 6 0.000060945 -0.000110847 -0.001057606 39 6 0.000505142 -0.000016496 0.000135408 40 6 -0.000214623 0.000160988 0.000518297 41 6 -0.000035478 -0.000564908 -0.000348828 42 1 -0.000369118 -0.000261871 -0.000196265 43 1 -0.000021303 -0.000057836 -0.000011153 44 1 -0.000015194 -0.000019222 -0.000072284 45 1 -0.000056913 0.000029687 0.000075614 46 1 0.000082365 -0.000745018 -0.000295338 ------------------------------------------------------------------- Cartesian Forces: Max 0.005608537 RMS 0.001024289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005593120 RMS 0.001225169 Search for a saddle point. Step number 47 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01750 -0.00290 0.00176 0.00437 0.01128 Eigenvalues --- 0.01181 0.01206 0.01322 0.01530 0.01626 Eigenvalues --- 0.01760 0.01838 0.01905 0.02001 0.02101 Eigenvalues --- 0.02111 0.02126 0.02129 0.02139 0.02150 Eigenvalues --- 0.02151 0.02152 0.02157 0.02162 0.02164 Eigenvalues --- 0.02170 0.02201 0.02285 0.02304 0.02391 Eigenvalues --- 0.02508 0.02686 0.03266 0.03650 0.04409 Eigenvalues --- 0.04893 0.05417 0.05601 0.06654 0.06886 Eigenvalues --- 0.07119 0.07838 0.08381 0.09669 0.10164 Eigenvalues --- 0.10173 0.10637 0.10644 0.13907 0.15617 Eigenvalues --- 0.15955 0.15995 0.15997 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16008 0.16012 0.16018 0.16024 0.16049 Eigenvalues --- 0.16052 0.16116 0.18212 0.20385 0.21972 Eigenvalues --- 0.22001 0.22010 0.22031 0.22170 0.23523 Eigenvalues --- 0.23773 0.24812 0.24924 0.25016 0.25065 Eigenvalues --- 0.25100 0.25974 0.28926 0.29812 0.31515 Eigenvalues --- 0.31833 0.32894 0.34420 0.34434 0.34443 Eigenvalues --- 0.34450 0.34453 0.34482 0.34751 0.34757 Eigenvalues --- 0.34778 0.34779 0.34889 0.34987 0.35149 Eigenvalues --- 0.35151 0.35175 0.35176 0.35182 0.35188 Eigenvalues --- 0.35201 0.35465 0.35752 0.36344 0.36961 Eigenvalues --- 0.37827 0.39801 0.40109 0.41598 0.41764 Eigenvalues --- 0.42031 0.42104 0.44986 0.45344 0.45711 Eigenvalues --- 0.45934 0.46395 0.46413 0.46470 0.46737 Eigenvalues --- 0.47724 0.54767 0.55225 0.59866 0.64832 Eigenvalues --- 0.96862 0.97830 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D5 D14 1 0.58812 0.46755 -0.20364 0.18848 -0.18684 D48 D6 D47 D25 A24 1 -0.16329 0.16311 -0.16131 -0.15811 0.13598 RFO step: Lambda0=3.053143728D-04 Lambda=-4.54402344D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02394127 RMS(Int)= 0.04536924 Iteration 2 RMS(Cart)= 0.01839105 RMS(Int)= 0.03965844 Iteration 3 RMS(Cart)= 0.01393969 RMS(Int)= 0.03525646 Iteration 4 RMS(Cart)= 0.01040742 RMS(Int)= 0.03198699 Iteration 5 RMS(Cart)= 0.00805589 RMS(Int)= 0.02948687 Iteration 6 RMS(Cart)= 0.00648160 RMS(Int)= 0.02749277 Iteration 7 RMS(Cart)= 0.00537169 RMS(Int)= 0.02585104 Iteration 8 RMS(Cart)= 0.00455415 RMS(Int)= 0.02446644 Iteration 9 RMS(Cart)= 0.00393152 RMS(Int)= 0.02327625 Iteration 10 RMS(Cart)= 0.00344400 RMS(Int)= 0.02223739 Iteration 11 RMS(Cart)= 0.00305362 RMS(Int)= 0.02131914 Iteration 12 RMS(Cart)= 0.00273503 RMS(Int)= 0.02049891 Iteration 13 RMS(Cart)= 0.00247075 RMS(Int)= 0.01975972 Iteration 14 RMS(Cart)= 0.00224845 RMS(Int)= 0.01908849 Iteration 15 RMS(Cart)= 0.00205914 RMS(Int)= 0.01847497 Iteration 16 RMS(Cart)= 0.00189627 RMS(Int)= 0.01791100 Iteration 17 RMS(Cart)= 0.00175478 RMS(Int)= 0.01738998 Iteration 18 RMS(Cart)= 0.00163075 RMS(Int)= 0.01690653 Iteration 19 RMS(Cart)= 0.00152134 RMS(Int)= 0.01645618 Iteration 20 RMS(Cart)= 0.00142411 RMS(Int)= 0.01603519 Iteration 21 RMS(Cart)= 0.00133716 RMS(Int)= 0.01564042 Iteration 22 RMS(Cart)= 0.00125906 RMS(Int)= 0.01526918 Iteration 23 RMS(Cart)= 0.00118851 RMS(Int)= 0.01491915 Iteration 24 RMS(Cart)= 0.00112449 RMS(Int)= 0.01458837 Iteration 25 RMS(Cart)= 0.00106616 RMS(Int)= 0.01427508 Iteration 26 RMS(Cart)= 0.00101282 RMS(Int)= 0.01397780 Iteration 27 RMS(Cart)= 0.00096387 RMS(Int)= 0.01369517 Iteration 28 RMS(Cart)= 0.00091880 RMS(Int)= 0.01342604 Iteration 29 RMS(Cart)= 0.00087719 RMS(Int)= 0.01316935 Iteration 30 RMS(Cart)= 0.00083866 RMS(Int)= 0.01292417 Iteration 31 RMS(Cart)= 0.00080288 RMS(Int)= 0.01268968 Iteration 32 RMS(Cart)= 0.00076960 RMS(Int)= 0.01246512 Iteration 33 RMS(Cart)= 0.00073855 RMS(Int)= 0.01224981 Iteration 34 RMS(Cart)= 0.00070954 RMS(Int)= 0.01204316 Iteration 35 RMS(Cart)= 0.00068237 RMS(Int)= 0.01184459 Iteration 36 RMS(Cart)= 0.00065689 RMS(Int)= 0.01165360 Iteration 37 RMS(Cart)= 0.00063292 RMS(Int)= 0.01146975 Iteration 38 RMS(Cart)= 0.00061042 RMS(Int)= 0.01129258 Iteration 39 RMS(Cart)= 0.00058915 RMS(Int)= 0.01112174 Iteration 40 RMS(Cart)= 0.00056909 RMS(Int)= 0.01095685 Iteration 41 RMS(Cart)= 0.00055012 RMS(Int)= 0.01079760 Iteration 42 RMS(Cart)= 0.00053216 RMS(Int)= 0.01064367 Iteration 43 RMS(Cart)= 0.00051514 RMS(Int)= 0.01049479 Iteration 44 RMS(Cart)= 0.00049899 RMS(Int)= 0.01035070 Iteration 45 RMS(Cart)= 0.00048365 RMS(Int)= 0.01021115 Iteration 46 RMS(Cart)= 0.00046905 RMS(Int)= 0.01007593 Iteration 47 RMS(Cart)= 0.00045516 RMS(Int)= 0.00994482 Iteration 48 RMS(Cart)= 0.00044192 RMS(Int)= 0.00981763 Iteration 49 RMS(Cart)= 0.00042929 RMS(Int)= 0.00969417 Iteration 50 RMS(Cart)= 0.00041723 RMS(Int)= 0.00957428 Iteration 51 RMS(Cart)= 0.00040571 RMS(Int)= 0.00945780 Iteration 52 RMS(Cart)= 0.00039468 RMS(Int)= 0.00934457 Iteration 53 RMS(Cart)= 0.00038414 RMS(Int)= 0.00923446 Iteration 54 RMS(Cart)= 0.00037402 RMS(Int)= 0.00912734 Iteration 55 RMS(Cart)= 0.00036435 RMS(Int)= 0.00902308 Iteration 56 RMS(Cart)= 0.00035505 RMS(Int)= 0.00892155 Iteration 57 RMS(Cart)= 0.00034613 RMS(Int)= 0.00882266 Iteration 58 RMS(Cart)= 0.00033756 RMS(Int)= 0.00872629 Iteration 59 RMS(Cart)= 0.00032933 RMS(Int)= 0.00863235 Iteration 60 RMS(Cart)= 0.00032141 RMS(Int)= 0.00854075 Iteration 61 RMS(Cart)= 0.00031379 RMS(Int)= 0.00845139 Iteration 62 RMS(Cart)= 0.00030645 RMS(Int)= 0.00836420 Iteration 63 RMS(Cart)= 0.00029938 RMS(Int)= 0.00827908 Iteration 64 RMS(Cart)= 0.00029256 RMS(Int)= 0.00819597 Iteration 65 RMS(Cart)= 0.00028599 RMS(Int)= 0.00811480 Iteration 66 RMS(Cart)= 0.00027965 RMS(Int)= 0.00803550 Iteration 67 RMS(Cart)= 0.00027352 RMS(Int)= 0.00795799 Iteration 68 RMS(Cart)= 0.00026761 RMS(Int)= 0.00788223 Iteration 69 RMS(Cart)= 0.00026189 RMS(Int)= 0.00780814 Iteration 70 RMS(Cart)= 0.00025636 RMS(Int)= 0.00773568 Iteration 71 RMS(Cart)= 0.00025101 RMS(Int)= 0.00766479 Iteration 72 RMS(Cart)= 0.00024585 RMS(Int)= 0.00759542 Iteration 73 RMS(Cart)= 0.00024084 RMS(Int)= 0.00752752 Iteration 74 RMS(Cart)= 0.00023599 RMS(Int)= 0.00746105 Iteration 75 RMS(Cart)= 0.00023129 RMS(Int)= 0.00739595 Iteration 76 RMS(Cart)= 0.00022674 RMS(Int)= 0.00733219 Iteration 77 RMS(Cart)= 0.00022233 RMS(Int)= 0.00726972 Iteration 78 RMS(Cart)= 0.00021805 RMS(Int)= 0.00720851 Iteration 79 RMS(Cart)= 0.00021389 RMS(Int)= 0.00714852 Iteration 80 RMS(Cart)= 0.00020986 RMS(Int)= 0.00708971 Iteration 81 RMS(Cart)= 0.00020595 RMS(Int)= 0.00703204 Iteration 82 RMS(Cart)= 0.00020215 RMS(Int)= 0.00697549 Iteration 83 RMS(Cart)= 0.00019845 RMS(Int)= 0.00692002 Iteration 84 RMS(Cart)= 0.00019487 RMS(Int)= 0.00686561 Iteration 85 RMS(Cart)= 0.00019138 RMS(Int)= 0.00681221 Iteration 86 RMS(Cart)= 0.00018799 RMS(Int)= 0.00675981 Iteration 87 RMS(Cart)= 0.00018469 RMS(Int)= 0.00670837 Iteration 88 RMS(Cart)= 0.00018148 RMS(Int)= 0.00665787 Iteration 89 RMS(Cart)= 0.00017835 RMS(Int)= 0.00660828 Iteration 90 RMS(Cart)= 0.00017529 RMS(Int)= 0.00655959 Iteration 91 RMS(Cart)= 0.00017235 RMS(Int)= 0.00651176 Iteration 92 RMS(Cart)= 0.00016946 RMS(Int)= 0.00646478 Iteration 93 RMS(Cart)= 0.00016665 RMS(Int)= 0.00641861 Iteration 94 RMS(Cart)= 0.00016392 RMS(Int)= 0.00637325 Iteration 95 RMS(Cart)= 0.00016125 RMS(Int)= 0.00632866 Iteration 96 RMS(Cart)= 0.00015864 RMS(Int)= 0.00628484 Iteration 97 RMS(Cart)= 0.00015610 RMS(Int)= 0.00624176 Iteration 98 RMS(Cart)= 0.00015363 RMS(Int)= 0.00619939 Iteration 99 RMS(Cart)= 0.00015121 RMS(Int)= 0.00615774 Iteration100 RMS(Cart)= 0.00014885 RMS(Int)= 0.00611677 New curvilinear step not converged. ITry= 1 IFail=1 DXMaxC= 5.83D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.03024463 RMS(Int)= 0.03765824 Iteration 2 RMS(Cart)= 0.02255592 RMS(Int)= 0.03039473 Iteration 3 RMS(Cart)= 0.01729857 RMS(Int)= 0.02497197 Iteration 4 RMS(Cart)= 0.01440524 RMS(Int)= 0.02054920 Iteration 5 RMS(Cart)= 0.01285660 RMS(Int)= 0.01666311 Iteration 6 RMS(Cart)= 0.01212820 RMS(Int)= 0.01304766 Iteration 7 RMS(Cart)= 0.01198791 RMS(Int)= 0.00953105 Iteration 8 RMS(Cart)= 0.01235229 RMS(Int)= 0.00601724 Iteration 9 RMS(Cart)= 0.01306653 RMS(Int)= 0.00278298 Iteration 10 RMS(Cart)= 0.00882513 RMS(Int)= 0.00168668 Iteration 11 RMS(Cart)= 0.00004491 RMS(Int)= 0.00168654 Iteration 12 RMS(Cart)= 0.00000004 RMS(Int)= 0.00168654 ITry= 2 IFail=0 DXMaxC= 5.89D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67869 0.00255 0.00000 0.01861 0.01875 2.69744 R2 3.61975 -0.00114 0.00000 -0.17687 -0.15882 3.46093 R3 2.05763 -0.00044 0.00000 -0.00148 -0.00133 2.05630 R4 2.85459 -0.00075 0.00000 0.01138 0.01025 2.86484 R5 2.66992 0.00246 0.00000 -0.00341 -0.00012 2.66980 R6 2.05778 0.00008 0.00000 0.00070 0.00063 2.05841 R7 2.60423 -0.00136 0.00000 0.01039 0.01160 2.61583 R8 2.06175 0.00010 0.00000 0.00127 0.00114 2.06290 R9 6.17153 0.00309 0.00000 -0.06365 -0.05971 6.11182 R10 2.06224 -0.00047 0.00000 -0.00112 -0.00101 2.06123 R11 2.75336 -0.00102 0.00000 -0.00660 -0.00594 2.74743 R12 2.38956 -0.00396 0.00000 -0.00098 -0.00323 2.38633 R13 2.67818 -0.00175 0.00000 -0.01272 -0.01145 2.66673 R14 2.80845 0.00086 0.00000 0.01270 0.01143 2.81988 R15 2.29516 0.00154 0.00000 0.00349 0.00314 2.29830 R16 2.54296 0.00151 0.00000 0.00570 0.00513 2.54809 R17 2.71609 0.00088 0.00000 0.00256 0.00231 2.71840 R18 2.05969 0.00020 0.00000 0.00084 0.00075 2.06044 R19 2.06649 -0.00019 0.00000 -0.00074 -0.00066 2.06583 R20 2.06614 -0.00017 0.00000 -0.00075 -0.00067 2.06547 R21 2.31821 0.00017 0.00000 0.00221 0.00199 2.32020 R22 2.57545 0.00105 0.00000 0.00598 0.00538 2.58084 R23 2.70869 -0.00010 0.00000 -0.00137 -0.00124 2.70746 R24 2.06150 0.00002 0.00000 0.00023 0.00020 2.06170 R25 2.06623 -0.00006 0.00000 -0.00015 -0.00014 2.06610 R26 2.06887 0.00001 0.00000 0.00021 0.00019 2.06906 R27 2.66288 0.00081 0.00000 0.00292 0.00263 2.66551 R28 2.66421 0.00033 0.00000 0.00172 0.00155 2.66575 R29 2.62826 -0.00054 0.00000 -0.00229 -0.00206 2.62620 R30 2.05038 -0.00014 0.00000 -0.00066 -0.00059 2.04979 R31 2.64076 0.00009 0.00000 0.00115 0.00103 2.64179 R32 2.05272 -0.00008 0.00000 -0.00034 -0.00031 2.05241 R33 2.64113 0.00008 0.00000 -0.00035 -0.00032 2.64082 R34 2.05367 -0.00001 0.00000 -0.00010 -0.00009 2.05358 R35 2.62912 0.00003 0.00000 -0.00032 -0.00029 2.62883 R36 2.05336 -0.00002 0.00000 -0.00017 -0.00015 2.05321 R37 2.05221 -0.00001 0.00000 0.00013 0.00012 2.05232 R38 2.64552 0.00025 0.00000 0.00253 0.00231 2.64783 R39 2.65971 -0.00042 0.00000 -0.00167 -0.00148 2.65823 R40 2.63698 0.00014 0.00000 0.00202 0.00182 2.63880 R41 2.04564 0.00047 0.00000 0.00235 0.00212 2.04775 R42 2.63525 0.00002 0.00000 -0.00098 -0.00091 2.63433 R43 2.05312 -0.00006 0.00000 0.00017 0.00015 2.05327 R44 2.63674 0.00067 0.00000 0.00182 0.00160 2.63834 R45 2.05407 0.00001 0.00000 0.00006 0.00006 2.05413 R46 2.63350 0.00008 0.00000 0.00009 0.00007 2.63357 R47 2.05436 -0.00002 0.00000 -0.00001 -0.00001 2.05434 R48 2.05468 0.00039 0.00000 0.00129 0.00116 2.05585 A1 1.69414 -0.00055 0.00000 0.02287 0.02070 1.71484 A2 1.90834 -0.00192 0.00000 -0.02190 -0.01864 1.88969 A3 2.28070 0.00559 0.00000 -0.00556 -0.00667 2.27403 A4 1.71794 0.00193 0.00000 0.02980 0.02632 1.74426 A5 1.88340 -0.00460 0.00000 -0.01491 -0.01238 1.87102 A6 1.88743 -0.00142 0.00000 0.00446 0.00384 1.89127 A7 2.28325 0.00145 0.00000 0.00024 -0.00078 2.28247 A8 1.96263 -0.00172 0.00000 -0.00491 -0.00427 1.95836 A9 1.97692 -0.00005 0.00000 -0.00034 0.00049 1.97741 A10 2.30578 0.00118 0.00000 0.01245 0.00993 2.31571 A11 1.96910 -0.00084 0.00000 -0.00718 -0.00593 1.96317 A12 1.99393 -0.00037 0.00000 -0.00586 -0.00453 1.98941 A13 1.26591 -0.00188 0.00000 0.00100 -0.00118 1.26473 A14 2.00816 -0.00021 0.00000 -0.02501 -0.02130 1.98686 A15 2.27175 0.00180 0.00000 0.03222 0.02796 2.29971 A16 1.78027 -0.00060 0.00000 -0.01292 -0.01100 1.76926 A17 1.84392 0.00354 0.00000 0.02568 0.02371 1.86763 A18 1.98839 -0.00176 0.00000 -0.00993 -0.00911 1.97927 A19 1.71810 0.00230 0.00000 0.01330 0.01715 1.73525 A20 1.36939 -0.00060 0.00000 0.01265 0.03191 1.40130 A21 2.99721 0.00391 0.00000 0.14811 0.13521 3.13242 A22 2.12372 -0.00095 0.00000 -0.00579 -0.01050 2.11322 A23 1.83190 0.00246 0.00000 0.04922 0.04609 1.87799 A24 2.31918 -0.00151 0.00000 -0.03430 -0.02944 2.28974 A25 2.19424 -0.00052 0.00000 0.00443 0.00398 2.19822 A26 1.93437 -0.00020 0.00000 -0.00186 -0.00168 1.93269 A27 2.15434 0.00073 0.00000 -0.00271 -0.00244 2.15189 A28 2.00192 0.00185 0.00000 0.01178 0.01061 2.01252 A29 1.83568 0.00025 0.00000 0.00160 0.00144 1.83712 A30 1.92869 0.00028 0.00000 0.00244 0.00220 1.93089 A31 1.92960 0.00022 0.00000 0.00226 0.00203 1.93163 A32 1.93210 -0.00022 0.00000 -0.00146 -0.00132 1.93078 A33 1.93256 -0.00020 0.00000 -0.00187 -0.00169 1.93087 A34 1.90475 -0.00030 0.00000 -0.00277 -0.00250 1.90225 A35 2.18144 -0.00172 0.00000 -0.01012 -0.00918 2.17226 A36 1.95145 0.00034 0.00000 0.00283 0.00248 1.95393 A37 2.15023 0.00136 0.00000 0.00703 0.00626 2.15649 A38 2.00138 0.00121 0.00000 0.00642 0.00578 2.00715 A39 1.83991 -0.00016 0.00000 -0.00209 -0.00189 1.83803 A40 1.93703 0.00011 0.00000 0.00065 0.00058 1.93760 A41 1.93683 0.00024 0.00000 0.00439 0.00395 1.94078 A42 1.92889 -0.00002 0.00000 -0.00057 -0.00051 1.92838 A43 1.92381 -0.00010 0.00000 -0.00180 -0.00162 1.92219 A44 1.89731 -0.00007 0.00000 -0.00059 -0.00054 1.89677 A45 2.12025 0.00025 0.00000 0.00642 0.00576 2.12601 A46 2.09041 -0.00014 0.00000 -0.00678 -0.00611 2.08430 A47 2.06866 -0.00021 0.00000 -0.00030 -0.00027 2.06839 A48 2.10525 0.00011 0.00000 -0.00022 -0.00021 2.10503 A49 2.07914 0.00006 0.00000 0.00090 0.00079 2.07993 A50 2.09846 -0.00018 0.00000 -0.00099 -0.00092 2.09754 A51 2.09785 -0.00005 0.00000 -0.00029 -0.00026 2.09759 A52 2.08892 -0.00000 0.00000 0.00009 0.00008 2.08900 A53 2.09641 0.00005 0.00000 0.00020 0.00018 2.09659 A54 2.09201 0.00022 0.00000 0.00167 0.00150 2.09352 A55 2.09551 -0.00009 0.00000 -0.00065 -0.00058 2.09493 A56 2.09559 -0.00013 0.00000 -0.00099 -0.00089 2.09470 A57 2.09610 -0.00008 0.00000 -0.00112 -0.00100 2.09510 A58 2.09697 0.00004 0.00000 0.00035 0.00032 2.09729 A59 2.09009 0.00004 0.00000 0.00076 0.00068 2.09077 A60 2.10612 0.00000 0.00000 0.00038 0.00033 2.10645 A61 2.08250 0.00005 0.00000 -0.00019 -0.00018 2.08232 A62 2.09399 -0.00004 0.00000 0.00010 0.00008 2.09407 A63 2.21615 -0.00154 0.00000 -0.00798 -0.00748 2.20867 A64 2.00614 0.00067 0.00000 0.00362 0.00292 2.00906 A65 2.05947 0.00081 0.00000 0.00193 0.00154 2.06101 A66 2.10481 -0.00030 0.00000 -0.00120 -0.00103 2.10378 A67 2.11066 -0.00020 0.00000 0.00228 0.00201 2.11267 A68 2.06763 0.00049 0.00000 -0.00118 -0.00109 2.06653 A69 2.10903 -0.00023 0.00000 -0.00053 -0.00047 2.10856 A70 2.07636 0.00013 0.00000 0.00027 0.00024 2.07660 A71 2.09780 0.00010 0.00000 0.00026 0.00023 2.09803 A72 2.08115 0.00020 0.00000 0.00017 0.00011 2.08126 A73 2.10137 -0.00009 0.00000 -0.00005 -0.00003 2.10134 A74 2.10064 -0.00011 0.00000 -0.00017 -0.00014 2.10051 A75 2.09270 0.00006 0.00000 0.00126 0.00111 2.09381 A76 2.10142 0.00001 0.00000 -0.00022 -0.00019 2.10123 A77 2.08898 -0.00008 0.00000 -0.00112 -0.00100 2.08798 A78 2.11905 -0.00056 0.00000 -0.00190 -0.00166 2.11739 A79 2.08109 0.00022 0.00000 0.00066 0.00057 2.08166 A80 2.08304 0.00034 0.00000 0.00123 0.00108 2.08412 D1 1.18188 -0.00162 0.00000 -0.03150 -0.02702 1.15486 D2 -1.56153 -0.00043 0.00000 -0.01534 -0.01282 -1.57435 D3 2.95412 -0.00013 0.00000 0.00506 0.00521 2.95933 D4 0.21071 0.00106 0.00000 0.02122 0.01941 0.23012 D5 -0.93008 0.00206 0.00000 -0.03047 -0.02656 -0.95664 D6 2.60970 0.00325 0.00000 -0.01431 -0.01236 2.59733 D7 -1.16216 -0.00016 0.00000 -0.03564 -0.02993 -1.19209 D8 1.85738 -0.00022 0.00000 0.02811 0.02806 1.88544 D9 -3.09665 0.00156 0.00000 -0.02346 -0.02066 -3.11730 D10 -0.07711 0.00150 0.00000 0.04029 0.03733 -0.03978 D11 1.22735 0.00366 0.00000 -0.03618 -0.03185 1.19550 D12 -2.03630 0.00360 0.00000 0.02757 0.02614 -2.01016 D13 1.46228 0.00034 0.00000 0.12954 0.11646 1.57874 D14 -1.73812 -0.00074 0.00000 0.07950 0.07149 -1.66663 D15 -0.57330 0.00191 0.00000 0.11551 0.10384 -0.46945 D16 2.50949 0.00084 0.00000 0.06547 0.05887 2.56836 D17 -2.41545 0.00230 0.00000 0.08618 0.07771 -2.33774 D18 0.66733 0.00123 0.00000 0.03614 0.03273 0.70007 D19 0.39254 0.00278 0.00000 0.02840 0.02626 0.41881 D20 -2.55324 0.00302 0.00000 0.03351 0.03070 -2.52255 D21 3.13341 0.00129 0.00000 0.01133 0.01110 -3.13868 D22 0.18762 0.00154 0.00000 0.01644 0.01553 0.20316 D23 -1.07712 0.00027 0.00000 0.03198 0.02890 -1.04822 D24 -2.74156 0.00173 0.00000 0.03942 0.03599 -2.70557 D25 0.59831 0.00303 0.00000 0.05956 0.05370 0.65201 D26 1.86651 -0.00002 0.00000 0.02673 0.02432 1.89083 D27 0.20207 0.00144 0.00000 0.03418 0.03142 0.23349 D28 -2.74125 0.00274 0.00000 0.05432 0.04913 -2.69212 D29 0.62572 -0.00218 0.00000 -0.05140 -0.04385 0.58187 D30 -2.65182 0.00138 0.00000 0.10020 0.08433 -2.56749 D31 2.59395 -0.00243 0.00000 -0.07439 -0.06357 2.53038 D32 -0.68358 0.00112 0.00000 0.07722 0.06461 -0.61897 D33 -1.60620 -0.00323 0.00000 -0.08083 -0.06921 -1.67541 D34 1.39945 0.00032 0.00000 0.07077 0.05897 1.45842 D35 0.46173 0.00059 0.00000 -0.05770 -0.05132 0.41040 D36 -2.77563 -0.00069 0.00000 -0.06594 -0.05875 -2.83438 D37 1.86016 0.00122 0.00000 -0.03121 -0.02882 1.83134 D38 -1.37720 -0.00006 0.00000 -0.03946 -0.03624 -1.41344 D39 -2.48339 0.00175 0.00000 -0.03629 -0.03254 -2.51593 D40 0.56243 0.00046 0.00000 -0.04454 -0.03996 0.52247 D41 0.36604 0.00273 0.00000 0.05603 0.04883 0.41487 D42 -2.61434 0.00248 0.00000 -0.03581 -0.03120 -2.64554 D43 -0.80943 0.00077 0.00000 0.26463 0.23731 -0.57212 D44 2.49338 0.00051 0.00000 0.17279 0.15728 2.65066 D45 -1.61811 -0.00163 0.00000 -0.01239 -0.01145 -1.62956 D46 1.53542 -0.00029 0.00000 0.01137 0.00986 1.54528 D47 -0.41902 -0.00009 0.00000 -0.24737 -0.22226 -0.64128 D48 2.73451 0.00125 0.00000 -0.22362 -0.20096 2.53356 D49 -0.41675 0.00012 0.00000 0.19989 0.18065 -0.23610 D50 2.74780 0.00002 0.00000 0.20656 0.18666 2.93446 D51 2.58297 0.00017 0.00000 0.27816 0.24959 2.83256 D52 -0.53566 0.00007 0.00000 0.28483 0.25560 -0.28006 D53 3.11129 0.00014 0.00000 0.01237 0.01114 3.12243 D54 -0.00797 0.00006 0.00000 0.01875 0.01686 0.00890 D55 3.12086 0.00003 0.00000 0.00761 0.00685 3.12772 D56 -1.07657 0.00005 0.00000 0.00809 0.00728 -1.06929 D57 1.03409 0.00001 0.00000 0.00772 0.00695 1.04104 D58 3.11944 -0.00086 0.00000 -0.01456 -0.01318 3.10626 D59 -0.01046 0.00048 0.00000 0.00883 0.00802 -0.00244 D60 -3.07997 0.00003 0.00000 -0.00353 -0.00318 -3.08314 D61 -0.99113 -0.00004 0.00000 -0.00511 -0.00460 -0.99573 D62 1.12057 0.00011 0.00000 -0.00246 -0.00221 1.11836 D63 3.05530 -0.00132 0.00000 -0.01544 -0.01392 3.04138 D64 -0.05832 -0.00083 0.00000 -0.00254 -0.00230 -0.06062 D65 0.00832 -0.00006 0.00000 -0.00694 -0.00625 0.00207 D66 -3.10531 0.00043 0.00000 0.00596 0.00538 -3.09993 D67 -3.07604 0.00112 0.00000 0.01470 0.01320 -3.06284 D68 0.10204 0.00087 0.00000 0.00563 0.00505 0.10709 D69 -0.02740 -0.00011 0.00000 0.00708 0.00637 -0.02102 D70 -3.13250 -0.00035 0.00000 -0.00199 -0.00178 -3.13428 D71 0.01155 0.00013 0.00000 0.00224 0.00202 0.01356 D72 -3.13039 0.00010 0.00000 0.00424 0.00381 -3.12658 D73 3.12486 -0.00036 0.00000 -0.01077 -0.00970 3.11516 D74 -0.01708 -0.00039 0.00000 -0.00878 -0.00790 -0.02498 D75 -0.01270 -0.00004 0.00000 0.00243 0.00219 -0.01050 D76 3.14136 -0.00005 0.00000 -0.00070 -0.00063 3.14073 D77 3.12924 -0.00002 0.00000 0.00043 0.00039 3.12963 D78 0.00011 -0.00003 0.00000 -0.00271 -0.00244 -0.00233 D79 -0.00631 -0.00012 0.00000 -0.00229 -0.00206 -0.00837 D80 -3.14120 0.00011 0.00000 -0.00165 -0.00149 3.14050 D81 3.12282 -0.00011 0.00000 0.00085 0.00077 3.12359 D82 -0.01207 0.00012 0.00000 0.00149 0.00134 -0.01073 D83 0.02659 0.00019 0.00000 -0.00255 -0.00230 0.02429 D84 3.13146 0.00044 0.00000 0.00657 0.00591 3.13736 D85 -3.12168 -0.00003 0.00000 -0.00319 -0.00287 -3.12455 D86 -0.01681 0.00022 0.00000 0.00593 0.00533 -0.01148 D87 3.08847 -0.00085 0.00000 -0.03385 -0.03036 3.05811 D88 -0.03863 -0.00038 0.00000 -0.02570 -0.02305 -0.06168 D89 0.00727 0.00026 0.00000 0.01750 0.01577 0.02304 D90 -3.11983 0.00073 0.00000 0.02565 0.02309 -3.09674 D91 -3.10719 0.00048 0.00000 0.02404 0.02179 -3.08540 D92 0.03805 0.00052 0.00000 0.02649 0.02398 0.06203 D93 -0.01880 -0.00058 0.00000 -0.02160 -0.01948 -0.03828 D94 3.12644 -0.00053 0.00000 -0.01915 -0.01729 3.10915 D95 0.00352 0.00019 0.00000 -0.00317 -0.00283 0.00069 D96 -3.13533 0.00008 0.00000 -0.00353 -0.00318 -3.13851 D97 3.13097 -0.00027 0.00000 -0.01109 -0.00992 3.12104 D98 -0.00788 -0.00039 0.00000 -0.01145 -0.01027 -0.01816 D99 -0.00317 -0.00032 0.00000 -0.00772 -0.00696 -0.01012 D100 -3.13819 -0.00008 0.00000 0.00026 0.00022 -3.13797 D101 3.13565 -0.00020 0.00000 -0.00735 -0.00660 3.12905 D102 0.00062 0.00003 0.00000 0.00062 0.00058 0.00120 D103 -0.00815 -0.00000 0.00000 0.00373 0.00335 -0.00481 D104 -3.13599 0.00029 0.00000 0.01004 0.00905 -3.12694 D105 3.12687 -0.00024 0.00000 -0.00424 -0.00383 3.12305 D106 -0.00096 0.00005 0.00000 0.00207 0.00188 0.00092 D107 0.01946 0.00045 0.00000 0.01117 0.01008 0.02953 D108 -3.12579 0.00041 0.00000 0.00870 0.00789 -3.11790 D109 -3.13580 0.00016 0.00000 0.00491 0.00442 -3.13137 D110 0.00214 0.00012 0.00000 0.00245 0.00223 0.00438 Item Value Threshold Converged? Maximum Force 0.005593 0.000450 NO RMS Force 0.001225 0.000300 NO Maximum Displacement 0.588875 0.001800 NO RMS Displacement 0.154896 0.001200 NO Predicted change in Energy=-3.298322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.338116 -0.179747 -0.366328 2 6 0 0.216025 -0.608053 0.989836 3 6 0 1.171946 -0.667012 2.028456 4 6 0 2.355500 0.014400 2.254268 5 6 0 2.659455 -1.562919 -0.552857 6 6 0 1.465087 -1.496795 -0.957524 7 6 0 0.675366 -2.403177 -1.841563 8 8 0 -0.536746 -2.428472 -1.938018 9 8 0 1.489175 -3.240747 -2.515624 10 6 0 0.825790 -4.178019 -3.382094 11 1 0 1.625815 -4.754030 -3.847941 12 1 0 0.164464 -4.832104 -2.807738 13 1 0 0.237427 -3.653707 -4.139440 14 6 0 3.994518 -1.623907 -0.099756 15 8 0 4.866100 -0.810971 -0.394656 16 8 0 4.219848 -2.723413 0.678383 17 6 0 5.568668 -2.874339 1.137301 18 1 0 5.583360 -3.819035 1.682850 19 1 0 6.267431 -2.906767 0.297033 20 1 0 5.855641 -2.051704 1.800414 21 1 0 3.063077 -0.527453 2.883134 22 6 0 2.739735 1.395140 2.009988 23 6 0 1.783353 2.427741 1.916986 24 6 0 2.182707 3.753843 1.801617 25 6 0 3.542082 4.077442 1.760166 26 6 0 4.502891 3.066450 1.847549 27 6 0 4.107395 1.739915 1.985727 28 1 0 4.854835 0.954586 2.049593 29 1 0 5.560341 3.313882 1.814678 30 1 0 3.851574 5.115157 1.669099 31 1 0 1.433666 4.538276 1.745133 32 1 0 0.729164 2.178689 1.973841 33 1 0 1.022058 -1.525822 2.685459 34 1 0 -0.616298 -1.296429 1.130805 35 1 0 -0.570858 -0.458883 -0.895400 36 6 0 0.840718 1.130843 -0.939062 37 6 0 2.160621 1.431993 -1.300240 38 6 0 2.469040 2.649510 -1.910516 39 6 0 1.473416 3.589495 -2.172201 40 6 0 0.152253 3.297617 -1.827856 41 6 0 -0.158805 2.075380 -1.234917 42 1 0 -1.194314 1.848284 -0.990595 43 1 0 -0.640849 4.011442 -2.035834 44 1 0 1.720527 4.533746 -2.650627 45 1 0 3.500574 2.855589 -2.182627 46 1 0 2.961783 0.721853 -1.132662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427422 0.000000 3 C 2.582188 1.412797 0.000000 4 C 3.312863 2.561951 1.384238 0.000000 5 C 2.708611 3.043356 3.111030 3.234234 0.000000 6 C 1.831445 2.478352 3.112965 3.659529 1.262792 7 C 2.689554 3.383827 4.270587 5.044141 2.510658 8 O 2.879645 3.528869 4.664256 5.648714 3.589366 9 O 3.913327 4.565111 5.231960 5.839381 2.834981 10 C 5.031784 5.677168 6.459183 7.189226 4.266809 11 H 5.890998 6.525390 7.172290 7.778645 4.702040 12 H 5.256906 5.680390 6.461562 7.342557 4.690100 13 H 5.129806 5.965395 6.916402 7.669468 4.806370 14 C 3.940296 4.061549 3.662219 3.303310 1.411174 15 O 4.571858 4.856047 4.420291 3.741810 2.336608 16 O 4.757049 4.538982 3.916783 3.668082 2.301636 17 C 6.072924 5.814515 4.999761 4.462832 3.611091 18 H 6.704934 6.292771 5.432795 5.043889 4.317136 19 H 6.559990 6.510267 5.829090 5.259961 3.942808 20 H 6.216275 5.877621 4.889414 4.089713 3.999050 21 H 4.255035 3.420056 2.079983 1.090753 3.611250 22 C 3.727589 3.379735 2.590516 1.453875 3.914681 23 C 3.755160 3.540080 3.156539 2.503063 4.774206 24 C 4.855475 4.853140 4.540600 3.770700 5.834277 25 C 5.736814 5.797407 5.310308 4.261504 6.159771 26 C 5.725767 5.710943 5.006662 3.753893 5.530937 27 C 4.839910 4.652689 3.796312 2.473590 4.410176 28 H 5.246346 5.008342 4.024140 2.678155 4.234415 29 H 6.650855 6.680094 5.928847 4.620695 6.148459 30 H 6.672583 6.814231 6.383026 5.347745 7.138273 31 H 5.283772 5.342081 5.219559 4.644831 6.633845 32 H 3.345375 2.999585 2.880461 2.721719 4.910179 33 H 3.404865 2.089768 1.091639 2.082374 3.628930 34 H 2.097449 1.089264 2.097560 3.436863 3.692734 35 H 1.088148 2.048304 3.410223 4.325272 3.430911 36 C 1.516007 2.671076 3.485421 3.706530 3.273119 37 C 2.606036 3.631486 4.057526 3.831719 3.126806 38 C 3.863942 4.909158 5.310110 4.929718 4.429905 39 C 4.330966 5.403602 5.987842 5.757864 5.529587 40 C 3.776594 4.816400 5.623984 5.683093 5.615736 41 C 2.467179 3.505828 4.465559 4.769044 4.652420 42 H 2.617434 3.456118 4.587000 5.147179 5.165216 43 H 4.616458 5.588259 6.456981 6.584787 6.645655 44 H 5.417203 6.477236 7.017310 6.699676 6.515485 45 H 4.744824 5.731458 5.963594 5.391622 4.784020 46 H 2.878156 3.716563 3.889104 3.512743 2.376501 6 7 8 9 10 6 C 0.000000 7 C 1.492217 0.000000 8 O 2.415931 1.216207 0.000000 9 O 2.338723 1.348394 2.257825 0.000000 10 C 3.670995 2.354979 2.646276 1.438516 0.000000 11 H 4.357742 3.233483 3.705765 2.020832 1.090340 12 H 4.029789 2.663494 2.650576 2.091077 1.093189 13 H 4.035345 2.652518 2.635679 2.091456 1.093000 14 C 2.673938 3.828567 4.955692 3.837621 5.228582 15 O 3.514835 4.710723 5.847137 4.669683 6.048628 16 O 3.430670 4.360738 5.436702 4.233899 5.488441 17 C 4.808877 5.748046 6.850727 5.488204 6.679775 18 H 5.415215 6.206009 7.245692 5.892704 6.958232 19 H 5.159888 6.008193 7.177816 5.554666 6.690554 20 H 5.214509 6.342143 7.414879 6.253641 7.528545 21 H 4.271282 5.616250 6.310000 6.243854 7.588489 22 C 4.335221 5.789929 6.398600 6.598221 7.987355 23 C 4.875047 6.220297 6.620175 7.201828 8.522514 24 C 5.974700 7.311206 7.720189 8.248869 9.572174 25 C 6.540020 7.949147 8.522929 8.720820 10.098204 26 C 6.157913 7.627340 8.361975 8.240176 9.661914 27 C 5.110852 6.602438 7.371517 7.205847 8.637383 28 H 5.151933 6.624472 7.511010 7.054764 8.489998 29 H 6.899190 8.361570 9.177790 8.848111 10.273801 30 H 7.504157 8.884728 9.443250 9.639189 11.001502 31 H 6.612672 7.850044 8.123035 8.869630 10.130734 32 H 4.758536 5.962693 6.175039 7.078361 8.312828 33 H 3.669938 4.624271 4.961974 5.496402 6.624792 34 H 2.955238 3.424655 3.271930 4.637869 5.545217 35 H 2.286087 2.495712 2.228788 3.821993 4.686816 36 C 2.700862 3.651184 3.945129 4.692210 5.844026 37 C 3.029689 4.148197 4.752445 4.874679 6.130915 38 C 4.371265 5.362058 5.900966 6.001784 7.175024 39 C 5.229326 6.054612 6.349135 6.838888 7.887809 40 C 5.046523 5.724761 5.768444 6.708993 7.665145 41 C 3.933752 4.595795 4.574043 5.711152 6.684669 42 H 4.273530 4.721734 4.429520 5.951896 6.790907 43 H 5.994863 6.551145 6.441498 7.573734 8.427973 44 H 6.268912 7.061717 7.353609 7.779106 8.788085 45 H 4.958561 5.979361 6.654404 6.428214 7.620029 46 H 2.682008 3.936503 4.776280 4.447848 5.799237 11 12 13 14 15 11 H 0.000000 12 H 1.795456 0.000000 13 H 1.795356 1.779711 0.000000 14 C 5.427459 5.682869 5.878339 0.000000 15 O 6.162169 6.640621 6.597664 1.227797 0.000000 16 O 5.598216 5.748544 6.319537 1.365719 2.286152 17 C 6.628119 6.971484 7.541455 2.360475 2.664204 18 H 6.864840 7.110283 7.906036 3.243562 3.725446 19 H 6.491362 7.112856 7.523374 2.639944 2.614292 20 H 7.556315 7.832954 8.331422 2.693963 2.708679 21 H 8.076945 7.701818 8.189890 3.311710 3.751690 22 C 8.565538 8.283784 8.340735 3.891034 3.894954 23 C 9.210702 8.811876 8.720905 5.037097 5.033515 24 C 10.227978 9.951781 9.692888 5.984820 5.732516 25 C 10.635686 10.566648 10.271161 6.014099 5.503895 26 C 10.093368 10.143017 9.959856 5.103909 4.493751 27 C 9.075309 9.039659 9.032468 3.959454 3.570557 28 H 8.820191 8.892639 8.992272 3.465324 3.015240 29 H 10.613055 10.809223 10.598690 5.522555 4.730490 30 H 11.523566 11.514549 11.121787 6.968806 6.356677 31 H 10.847412 10.494929 10.157154 6.923444 6.706321 32 H 9.097237 8.504916 8.463501 5.424212 5.626907 33 H 7.312398 6.468553 7.191856 4.074624 4.977427 34 H 6.462970 5.350019 5.836188 4.783423 5.711338 35 H 5.656072 4.829368 4.624286 4.778387 5.471309 36 C 6.611329 6.285380 5.787771 4.270776 4.502301 37 C 6.711458 6.745079 6.133846 3.760700 3.629130 38 C 7.699158 7.879760 7.048314 4.885491 4.474221 39 C 8.511505 8.546378 7.606686 6.150653 5.833872 40 C 8.430963 8.188570 7.326089 6.478481 6.415209 41 C 7.526858 7.091657 6.435502 5.676566 5.855487 42 H 7.727102 7.055202 6.499001 6.306637 6.644952 43 H 9.233363 8.913623 7.996939 7.549316 7.501707 44 H 9.365111 9.495533 8.452841 7.042347 6.599244 45 H 8.012134 8.403631 7.539773 4.964697 4.301763 46 H 6.256423 6.440288 5.967273 2.763335 2.553551 16 17 18 19 20 16 O 0.000000 17 C 1.432724 0.000000 18 H 2.017054 1.091004 0.000000 19 H 2.090847 1.093331 1.794624 0.000000 20 H 2.094269 1.094897 1.792042 1.777880 0.000000 21 H 3.319832 3.851466 4.315903 4.755726 3.360660 22 C 4.574537 5.195469 5.948180 5.821105 4.651186 23 C 5.831384 6.561141 7.315537 7.154592 6.054961 24 C 6.882328 7.472539 8.302230 7.956913 6.869848 25 C 6.919628 7.267893 8.156417 7.638551 6.551382 26 C 5.913508 6.077278 6.971689 6.418491 5.294116 27 C 4.652213 4.913907 5.759525 5.395285 4.179364 28 H 3.976318 4.000313 4.842799 4.469557 3.178283 29 H 6.287847 6.225190 7.134172 6.442026 5.373725 30 H 7.909508 8.189217 9.100498 8.489417 7.442945 31 H 7.850662 8.509675 9.331050 8.993940 7.936294 32 H 6.155786 7.046538 7.721437 7.703632 6.648840 33 H 3.960864 4.988682 5.202839 5.926679 4.942002 34 H 5.062536 6.383074 6.715955 7.118573 6.550176 35 H 5.527726 6.903628 7.470769 7.360450 7.148732 36 C 5.374936 6.535004 7.339507 6.876004 6.540855 37 C 5.042099 6.008401 6.941705 6.184012 5.950073 38 C 6.215789 7.029210 8.028284 7.083309 6.880514 39 C 7.451277 8.336968 9.308027 8.442814 8.173658 40 C 7.686310 8.730564 9.616065 8.966880 8.620221 41 C 6.772130 7.932911 8.730977 8.274368 7.900608 42 H 7.280045 8.518746 9.230530 8.941260 8.526517 43 H 8.737942 9.800044 10.671727 10.051279 9.678993 44 H 8.366317 9.167132 10.171993 9.204578 8.959859 45 H 6.310943 6.937652 7.989400 6.856308 6.744811 46 H 4.090534 4.988103 5.951423 5.112555 4.966887 21 22 23 24 25 21 H 0.000000 22 C 2.136188 0.000000 23 C 3.362189 1.410525 0.000000 24 C 4.502691 2.432524 1.389726 0.000000 25 C 4.763986 2.810857 2.416451 1.397975 0.000000 26 C 4.007698 2.434827 2.794398 2.420303 1.397459 27 C 2.652715 1.410657 2.424665 2.791814 2.415469 28 H 2.470147 2.160858 3.409072 3.877834 3.399899 29 H 4.704655 3.416948 3.880896 3.406192 2.158556 30 H 5.825346 3.897552 3.400175 2.157742 1.086706 31 H 5.441658 3.413981 2.146200 1.086089 2.158243 32 H 3.687435 2.158159 1.084700 2.150246 3.400505 33 H 2.280697 3.455242 4.098876 5.477513 6.213152 34 H 4.147262 4.390953 4.499539 5.812888 6.823981 35 H 5.242853 4.778986 4.667378 5.709911 6.674320 36 C 4.722077 3.517530 3.275289 4.023977 4.823448 37 C 4.706854 3.360705 3.388862 3.874661 4.274684 38 C 5.781441 4.125175 3.894755 3.883487 4.082195 39 C 6.710640 4.889730 4.262298 4.039968 4.470009 40 C 6.730340 5.004350 4.176243 4.183774 4.997296 41 C 5.840686 4.403824 3.718955 4.185745 5.164817 42 H 6.226980 4.968458 4.201939 4.778271 5.913483 43 H 7.649633 5.885750 4.899964 4.771253 5.648972 44 H 7.618443 5.710600 5.030138 4.543604 4.793888 45 H 6.107235 4.504421 4.465281 4.291601 4.127985 46 H 4.206857 3.221626 3.687697 4.290678 4.468241 26 27 28 29 30 26 C 0.000000 27 C 1.391117 0.000000 28 H 2.150501 1.086042 0.000000 29 H 1.086510 2.148879 2.473702 0.000000 30 H 2.157141 3.399700 4.296703 2.487101 0.000000 31 H 3.405423 3.877827 4.963862 4.305046 2.486936 32 H 3.878800 3.406627 4.304106 4.965307 4.297110 33 H 5.822994 4.546864 4.609440 6.691563 7.289839 34 H 6.764210 5.680101 5.987031 7.737798 7.833267 35 H 6.759783 5.917910 6.333169 7.692196 7.563364 36 C 4.992323 4.426798 5.007620 5.884181 5.634050 37 C 4.250442 3.831753 4.325285 4.980193 5.024141 38 C 4.293419 4.323457 4.924150 4.886165 4.561191 39 C 5.060601 5.258056 6.016667 5.716128 4.768529 40 C 5.700008 5.710779 6.529830 6.520409 5.405286 41 C 5.675846 5.355889 6.097604 6.598678 5.810051 42 H 6.480519 6.080983 6.828883 7.459416 6.573234 43 H 6.513964 6.624093 7.499175 7.332652 5.926768 44 H 5.488906 5.915945 6.687775 6.014249 4.851745 45 H 4.158296 4.357538 4.833169 4.520080 4.479358 46 H 4.093142 3.474655 3.710062 4.707221 5.286087 31 32 33 34 35 31 H 0.000000 32 H 2.473112 0.000000 33 H 6.150360 3.783595 0.000000 34 H 6.214784 3.820658 2.270193 0.000000 35 H 5.996844 4.108453 4.061809 2.192956 0.000000 36 C 4.378024 3.097650 4.497545 3.506978 2.126425 37 C 4.410415 3.650511 5.092229 4.589722 3.346683 38 C 4.243019 4.282181 6.375747 5.859981 4.464700 39 C 4.030791 4.442291 7.068738 6.256917 4.711544 40 C 3.993433 4.004713 6.662743 5.518116 3.937468 41 C 4.181210 3.330959 5.452746 4.144278 2.589894 42 H 4.650435 3.549199 5.459879 3.837143 2.391815 43 H 4.344753 4.616645 7.464393 6.180753 4.614032 44 H 4.405112 5.283445 8.104322 7.331502 5.766941 45 H 4.746667 5.041343 7.002720 6.720620 5.405483 46 H 5.018161 4.093571 4.836593 4.690353 3.732290 36 37 38 39 40 36 C 0.000000 37 C 1.401172 0.000000 38 C 2.429301 1.396391 0.000000 39 C 2.822394 2.426392 1.394029 0.000000 40 C 2.441075 2.791500 2.407151 1.396151 0.000000 41 C 1.406673 2.407894 2.773379 2.415614 1.393627 42 H 2.158410 3.394814 3.861137 3.397763 2.148212 43 H 3.419912 3.878516 3.397348 2.160267 1.087112 44 H 3.909382 3.411465 2.158328 1.086998 2.159733 45 H 3.405296 2.144927 1.086544 2.155944 3.395954 46 H 2.168795 1.083625 2.136285 3.394002 3.874444 41 42 43 44 45 41 C 0.000000 42 H 1.087908 0.000000 43 H 2.149923 2.465380 0.000000 44 H 3.402894 4.296941 2.495369 0.000000 45 H 3.859785 4.947482 4.302201 2.490743 0.000000 46 H 3.403023 4.308384 4.961459 4.286661 2.438351 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.630318 1.377021 1.064394 2 6 0 -0.515511 0.564835 2.232600 3 6 0 -0.021251 -0.748237 2.398563 4 6 0 0.867948 -1.515746 1.666189 5 6 0 -1.603042 -0.763593 -0.280281 6 6 0 -1.882918 0.381010 0.173805 7 6 0 -3.170064 1.134952 0.213046 8 8 0 -3.416922 2.089598 0.924996 9 8 0 -4.066700 0.593249 -0.635933 10 6 0 -5.355713 1.231421 -0.658480 11 1 0 -5.936217 0.679595 -1.398307 12 1 0 -5.830936 1.174537 0.324368 13 1 0 -5.261557 2.281217 -0.947811 14 6 0 -1.278144 -2.038780 -0.789942 15 8 0 -0.518235 -2.236783 -1.733774 16 8 0 -1.943397 -3.035248 -0.134444 17 6 0 -1.695948 -4.356487 -0.630221 18 1 0 -2.342546 -5.010303 -0.043087 19 1 0 -1.942031 -4.428967 -1.693030 20 1 0 -0.647628 -4.641014 -0.492857 21 1 0 0.726623 -2.590464 1.787649 22 6 0 2.088845 -1.170408 0.956328 23 6 0 2.845001 -0.027419 1.290069 24 6 0 4.068260 0.215607 0.676949 25 6 0 4.555938 -0.665669 -0.292514 26 6 0 3.817952 -1.801070 -0.637672 27 6 0 2.603693 -2.059751 -0.010085 28 1 0 2.029053 -2.940324 -0.281868 29 1 0 4.193166 -2.487816 -1.391395 30 1 0 5.512407 -0.472794 -0.770945 31 1 0 4.644687 1.092982 0.955398 32 1 0 2.478069 0.643044 2.059753 33 1 0 -0.572066 -1.308946 3.156114 34 1 0 -1.215457 0.863392 3.011980 35 1 0 -1.228309 2.251174 1.314054 36 6 0 0.418275 1.789516 0.050205 37 6 0 0.756103 1.106382 -1.125586 38 6 0 1.675650 1.651841 -2.023814 39 6 0 2.276439 2.884009 -1.770570 40 6 0 1.940357 3.580738 -0.608307 41 6 0 1.009421 3.045132 0.279771 42 1 0 0.737662 3.605948 1.171498 43 1 0 2.387325 4.549371 -0.399064 44 1 0 2.988840 3.303926 -2.476061 45 1 0 1.916959 1.101764 -2.929222 46 1 0 0.298142 0.155342 -1.370610 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2706163 0.1791163 0.1347781 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2294.8080186629 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.51D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999914 -0.003968 -0.009506 0.008121 Ang= -1.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12275817 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.006142915 -0.004546845 -0.003453415 2 6 0.000615406 0.001402284 0.006692682 3 6 -0.001533329 0.001964133 -0.002057025 4 6 -0.002003557 -0.002441318 0.000514590 5 6 0.007759100 -0.004321400 0.005074291 6 6 -0.011468568 0.003595584 -0.002323384 7 6 0.000121970 -0.001678224 -0.001084792 8 8 0.001164222 0.000810068 0.000677287 9 8 -0.000070798 0.000309073 -0.000522994 10 6 0.000038682 0.000742546 0.000777515 11 1 0.000013649 0.000111913 0.000098536 12 1 -0.000058838 -0.000038387 0.000159844 13 1 -0.000052155 0.000208327 -0.000099509 14 6 -0.000179339 0.000411253 -0.002522579 15 8 0.001338557 0.000378972 0.000490602 16 8 -0.000684152 0.000517172 0.000897449 17 6 -0.000281111 0.000367872 -0.000340592 18 1 0.000061633 -0.000045888 -0.000020940 19 1 0.000074156 0.000045596 -0.000096338 20 1 -0.000112783 0.000184233 -0.000053355 21 1 0.000570030 0.000129835 -0.000185228 22 6 -0.001119723 -0.000911858 -0.002952403 23 6 -0.000190456 -0.000520282 0.000011417 24 6 0.000241982 0.000063721 -0.000479152 25 6 0.000025345 0.000322769 -0.000172779 26 6 -0.000101209 -0.000355695 -0.000186263 27 6 0.000203393 0.000265915 0.000053320 28 1 0.000005598 -0.000265245 -0.000120376 29 1 -0.000046481 -0.000009375 0.000007847 30 1 -0.000014379 0.000024064 0.000031967 31 1 -0.000051680 0.000096068 -0.000060108 32 1 -0.000197630 -0.000201956 -0.000310882 33 1 0.000423522 0.000237359 0.000215742 34 1 0.000312495 -0.000209487 0.000159137 35 1 -0.000309554 0.000131591 -0.001360292 36 6 -0.000174980 0.000598403 -0.001249346 37 6 -0.000759014 0.000843141 0.000617441 38 6 0.000111698 0.000155818 0.000814628 39 6 -0.000420629 0.000077911 0.000044698 40 6 0.000084880 0.000135939 -0.000076537 41 6 0.000501225 0.000766700 0.001411691 42 1 0.000078484 -0.000109586 -0.000029317 43 1 0.000053942 0.000029544 -0.000093211 44 1 -0.000034077 -0.000037276 0.000044924 45 1 0.000029335 0.000078082 0.000002454 46 1 -0.000107778 0.000686932 0.001052756 ------------------------------------------------------------------- Cartesian Forces: Max 0.011468568 RMS 0.001776109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007436805 RMS 0.001425128 Search for a saddle point. Step number 48 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02160 -0.00100 0.00170 0.00436 0.01155 Eigenvalues --- 0.01188 0.01226 0.01363 0.01590 0.01676 Eigenvalues --- 0.01790 0.01838 0.01905 0.02001 0.02102 Eigenvalues --- 0.02118 0.02126 0.02134 0.02139 0.02151 Eigenvalues --- 0.02151 0.02152 0.02157 0.02162 0.02164 Eigenvalues --- 0.02169 0.02200 0.02284 0.02304 0.02394 Eigenvalues --- 0.02509 0.02830 0.03090 0.03762 0.04402 Eigenvalues --- 0.04917 0.05418 0.05582 0.06664 0.06895 Eigenvalues --- 0.07118 0.07834 0.08431 0.09657 0.10164 Eigenvalues --- 0.10173 0.10637 0.10644 0.13959 0.15583 Eigenvalues --- 0.15954 0.15990 0.15994 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16009 0.16012 0.16019 0.16025 0.16051 Eigenvalues --- 0.16057 0.16116 0.18194 0.20490 0.21995 Eigenvalues --- 0.22004 0.22008 0.22030 0.22229 0.23522 Eigenvalues --- 0.23769 0.24825 0.24921 0.25030 0.25069 Eigenvalues --- 0.25110 0.26010 0.28909 0.29767 0.31463 Eigenvalues --- 0.31991 0.32901 0.34420 0.34434 0.34444 Eigenvalues --- 0.34451 0.34453 0.34480 0.34751 0.34757 Eigenvalues --- 0.34778 0.34779 0.34890 0.34987 0.35149 Eigenvalues --- 0.35151 0.35175 0.35176 0.35182 0.35188 Eigenvalues --- 0.35201 0.35466 0.35760 0.36365 0.36956 Eigenvalues --- 0.37838 0.39801 0.40113 0.41597 0.41755 Eigenvalues --- 0.42029 0.42089 0.45021 0.45343 0.45723 Eigenvalues --- 0.45936 0.46395 0.46413 0.46470 0.46738 Eigenvalues --- 0.47778 0.54767 0.55230 0.60303 0.64791 Eigenvalues --- 0.96866 0.97832 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D14 D5 1 0.60090 0.44556 -0.21802 -0.19481 0.19395 D6 D25 D52 A24 D51 1 0.16348 -0.15413 -0.14456 0.13878 -0.13315 RFO step: Lambda0=1.004284440D-03 Lambda=-2.50234317D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10640799 RMS(Int)= 0.04017890 Iteration 2 RMS(Cart)= 0.02686686 RMS(Int)= 0.01511027 Iteration 3 RMS(Cart)= 0.01585309 RMS(Int)= 0.00207576 Iteration 4 RMS(Cart)= 0.00132433 RMS(Int)= 0.00206561 Iteration 5 RMS(Cart)= 0.00001037 RMS(Int)= 0.00206561 Iteration 6 RMS(Cart)= 0.00000039 RMS(Int)= 0.00206561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69744 0.00288 0.00000 0.00209 -0.00087 2.69657 R2 3.46093 -0.00179 0.00000 0.14739 0.14741 3.60834 R3 2.05630 0.00089 0.00000 0.00225 0.00225 2.05855 R4 2.86484 0.00161 0.00000 -0.00602 -0.00602 2.85882 R5 2.66980 -0.00472 0.00000 -0.00061 -0.00422 2.66558 R6 2.05841 -0.00009 0.00000 0.00028 0.00028 2.05869 R7 2.61583 -0.00308 0.00000 -0.04259 -0.04462 2.57121 R8 2.06290 -0.00012 0.00000 -0.00137 -0.00137 2.06153 R9 6.11182 -0.00234 0.00000 0.10923 0.11184 6.22365 R10 2.06123 0.00020 0.00000 -0.00112 -0.00112 2.06011 R11 2.74743 -0.00104 0.00000 -0.00437 -0.00437 2.74305 R12 2.38633 0.00744 0.00000 0.00288 0.00564 2.39197 R13 2.66673 -0.00040 0.00000 0.00398 0.00398 2.67072 R14 2.81988 -0.00090 0.00000 -0.00724 -0.00724 2.81264 R15 2.29830 -0.00123 0.00000 -0.00267 -0.00267 2.29562 R16 2.54809 -0.00111 0.00000 -0.00286 -0.00286 2.54523 R17 2.71840 -0.00120 0.00000 -0.00466 -0.00466 2.71374 R18 2.06044 -0.00009 0.00000 -0.00045 -0.00045 2.05999 R19 2.06583 0.00014 0.00000 0.00076 0.00076 2.06659 R20 2.06547 0.00020 0.00000 0.00124 0.00124 2.06671 R21 2.32020 0.00108 0.00000 -0.00061 -0.00061 2.31959 R22 2.58084 -0.00080 0.00000 -0.00431 -0.00431 2.57652 R23 2.70746 -0.00046 0.00000 -0.00110 -0.00110 2.70636 R24 2.06170 0.00003 0.00000 -0.00008 -0.00008 2.06162 R25 2.06610 0.00012 0.00000 0.00067 0.00067 2.06676 R26 2.06906 0.00008 0.00000 -0.00015 -0.00015 2.06891 R27 2.66551 -0.00019 0.00000 -0.00023 -0.00022 2.66529 R28 2.66575 -0.00002 0.00000 -0.00012 -0.00011 2.66564 R29 2.62620 0.00038 0.00000 0.00128 0.00128 2.62748 R30 2.04979 0.00022 0.00000 0.00013 0.00013 2.04991 R31 2.64179 0.00009 0.00000 -0.00049 -0.00049 2.64130 R32 2.05241 0.00011 0.00000 0.00010 0.00010 2.05251 R33 2.64082 0.00022 0.00000 0.00089 0.00088 2.64170 R34 2.05358 0.00002 0.00000 0.00009 0.00009 2.05367 R35 2.62883 -0.00015 0.00000 -0.00009 -0.00009 2.62874 R36 2.05321 -0.00005 0.00000 -0.00010 -0.00010 2.05310 R37 2.05232 0.00019 0.00000 0.00047 0.00047 2.05279 R38 2.64783 -0.00080 0.00000 -0.00336 -0.00333 2.64450 R39 2.65823 0.00008 0.00000 0.00130 0.00133 2.65955 R40 2.63880 0.00006 0.00000 -0.00074 -0.00074 2.63806 R41 2.04775 -0.00037 0.00000 -0.00019 -0.00019 2.04757 R42 2.63433 0.00003 0.00000 0.00062 0.00059 2.63492 R43 2.05327 0.00004 0.00000 -0.00010 -0.00010 2.05317 R44 2.63834 -0.00059 0.00000 -0.00003 -0.00006 2.63828 R45 2.05413 -0.00006 0.00000 -0.00015 -0.00015 2.05398 R46 2.63357 -0.00004 0.00000 -0.00028 -0.00028 2.63329 R47 2.05434 -0.00000 0.00000 -0.00010 -0.00010 2.05425 R48 2.05585 -0.00006 0.00000 -0.00028 -0.00028 2.05556 A1 1.71484 0.00253 0.00000 -0.00219 -0.00235 1.71248 A2 1.88969 0.00201 0.00000 0.01740 0.01595 1.90565 A3 2.27403 -0.00699 0.00000 0.00760 0.00906 2.28309 A4 1.74426 -0.00265 0.00000 -0.02863 -0.02754 1.71672 A5 1.87102 0.00422 0.00000 -0.00725 -0.00844 1.86257 A6 1.89127 0.00186 0.00000 -0.00082 -0.00122 1.89005 A7 2.28247 -0.00172 0.00000 0.00791 0.00805 2.29052 A8 1.95836 0.00166 0.00000 -0.00074 -0.00050 1.95786 A9 1.97741 0.00018 0.00000 -0.00869 -0.00928 1.96812 A10 2.31571 -0.00187 0.00000 -0.01289 -0.01003 2.30568 A11 1.96317 0.00175 0.00000 0.01256 0.01117 1.97433 A12 1.98941 0.00008 0.00000 0.00072 -0.00082 1.98859 A13 1.26473 0.00387 0.00000 0.00396 0.00499 1.26972 A14 1.98686 0.00016 0.00000 0.01768 0.01537 2.00223 A15 2.29971 -0.00216 0.00000 -0.02144 -0.01967 2.28004 A16 1.76926 0.00032 0.00000 -0.00639 -0.00641 1.76285 A17 1.86763 -0.00530 0.00000 -0.02957 -0.03090 1.83673 A18 1.97927 0.00219 0.00000 0.01035 0.01029 1.98956 A19 1.73525 -0.00280 0.00000 -0.01637 -0.02036 1.71489 A20 1.40130 0.00069 0.00000 -0.03363 -0.05301 1.34828 A21 3.13242 -0.00380 0.00000 -0.08625 -0.09038 3.04204 A22 2.11322 -0.00044 0.00000 -0.00145 0.00194 2.11516 A23 1.87799 -0.00028 0.00000 -0.02821 -0.03078 1.84721 A24 2.28974 0.00075 0.00000 0.03359 0.03105 2.32079 A25 2.19822 -0.00157 0.00000 0.00285 0.00284 2.20106 A26 1.93269 0.00091 0.00000 0.00184 0.00183 1.93452 A27 2.15189 0.00067 0.00000 -0.00447 -0.00448 2.14741 A28 2.01252 -0.00186 0.00000 -0.01698 -0.01698 1.99555 A29 1.83712 -0.00013 0.00000 -0.00056 -0.00056 1.83656 A30 1.93089 -0.00009 0.00000 0.00082 0.00082 1.93170 A31 1.93163 -0.00015 0.00000 -0.00246 -0.00246 1.92916 A32 1.93078 0.00011 0.00000 0.00080 0.00080 1.93159 A33 1.93087 0.00011 0.00000 0.00042 0.00041 1.93129 A34 1.90225 0.00014 0.00000 0.00093 0.00093 1.90318 A35 2.17226 0.00126 0.00000 0.00578 0.00577 2.17804 A36 1.95393 -0.00027 0.00000 -0.00136 -0.00138 1.95255 A37 2.15649 -0.00095 0.00000 -0.00415 -0.00417 2.15232 A38 2.00715 -0.00212 0.00000 -0.00965 -0.00965 1.99750 A39 1.83803 0.00017 0.00000 0.00102 0.00102 1.83905 A40 1.93760 -0.00001 0.00000 -0.00043 -0.00043 1.93717 A41 1.94078 -0.00031 0.00000 -0.00292 -0.00292 1.93786 A42 1.92838 0.00000 0.00000 -0.00002 -0.00002 1.92836 A43 1.92219 0.00013 0.00000 0.00239 0.00239 1.92457 A44 1.89677 0.00002 0.00000 0.00002 0.00001 1.89678 A45 2.12601 -0.00025 0.00000 -0.00570 -0.00575 2.12026 A46 2.08430 0.00005 0.00000 0.00422 0.00415 2.08845 A47 2.06839 0.00026 0.00000 -0.00012 -0.00015 2.06824 A48 2.10503 -0.00018 0.00000 0.00007 0.00007 2.10510 A49 2.07993 -0.00003 0.00000 -0.00078 -0.00081 2.07911 A50 2.09754 0.00023 0.00000 0.00115 0.00112 2.09866 A51 2.09759 0.00003 0.00000 0.00019 0.00020 2.09779 A52 2.08900 0.00002 0.00000 0.00018 0.00018 2.08918 A53 2.09659 -0.00005 0.00000 -0.00037 -0.00038 2.09621 A54 2.09352 -0.00012 0.00000 -0.00064 -0.00065 2.09287 A55 2.09493 0.00004 0.00000 0.00044 0.00044 2.09536 A56 2.09470 0.00008 0.00000 0.00023 0.00023 2.09493 A57 2.09510 0.00010 0.00000 0.00047 0.00047 2.09556 A58 2.09729 -0.00005 0.00000 -0.00049 -0.00049 2.09681 A59 2.09077 -0.00005 0.00000 0.00000 0.00000 2.09078 A60 2.10645 -0.00009 0.00000 -0.00000 0.00001 2.10646 A61 2.08232 -0.00013 0.00000 -0.00037 -0.00038 2.08194 A62 2.09407 0.00021 0.00000 0.00037 0.00037 2.09444 A63 2.20867 0.00216 0.00000 0.00875 0.00845 2.21712 A64 2.00906 -0.00145 0.00000 -0.00478 -0.00510 2.00397 A65 2.06101 -0.00057 0.00000 -0.00031 -0.00045 2.06056 A66 2.10378 0.00028 0.00000 0.00095 0.00100 2.10478 A67 2.11267 -0.00019 0.00000 -0.00383 -0.00390 2.10877 A68 2.06653 -0.00007 0.00000 0.00315 0.00308 2.06961 A69 2.10856 0.00010 0.00000 -0.00028 -0.00027 2.10828 A70 2.07660 0.00001 0.00000 -0.00004 -0.00005 2.07655 A71 2.09803 -0.00011 0.00000 0.00033 0.00032 2.09835 A72 2.08126 -0.00017 0.00000 0.00028 0.00025 2.08151 A73 2.10134 0.00011 0.00000 -0.00006 -0.00005 2.10129 A74 2.10051 0.00006 0.00000 -0.00018 -0.00017 2.10034 A75 2.09381 -0.00019 0.00000 -0.00117 -0.00116 2.09265 A76 2.10123 0.00001 0.00000 0.00030 0.00030 2.10153 A77 2.08798 0.00019 0.00000 0.00088 0.00088 2.08885 A78 2.11739 0.00056 0.00000 0.00077 0.00084 2.11823 A79 2.08166 -0.00039 0.00000 -0.00098 -0.00102 2.08065 A80 2.08412 -0.00017 0.00000 0.00023 0.00019 2.08431 D1 1.15486 0.00179 0.00000 0.01661 0.01450 1.16936 D2 -1.57435 0.00123 0.00000 0.02364 0.02233 -1.55202 D3 2.95933 0.00034 0.00000 -0.01110 -0.01256 2.94677 D4 0.23012 -0.00022 0.00000 -0.00406 -0.00473 0.22539 D5 -0.95664 -0.00242 0.00000 0.02451 0.02341 -0.93323 D6 2.59733 -0.00299 0.00000 0.03155 0.03124 2.62857 D7 -1.19209 0.00041 0.00000 0.03065 0.02858 -1.16351 D8 1.88544 0.00080 0.00000 0.08836 0.08634 1.97177 D9 -3.11730 -0.00171 0.00000 0.01939 0.01850 -3.09881 D10 -0.03978 -0.00132 0.00000 0.07709 0.07625 0.03647 D11 1.19550 -0.00401 0.00000 0.03435 0.03329 1.22878 D12 -2.01016 -0.00362 0.00000 0.09205 0.09104 -1.91912 D13 1.57874 0.00041 0.00000 -0.09034 -0.09044 1.48830 D14 -1.66663 0.00195 0.00000 -0.04787 -0.04793 -1.71456 D15 -0.46945 -0.00266 0.00000 -0.08489 -0.08448 -0.55393 D16 2.56836 -0.00112 0.00000 -0.04242 -0.04197 2.52639 D17 -2.33774 -0.00231 0.00000 -0.04880 -0.04917 -2.38691 D18 0.70007 -0.00077 0.00000 -0.00633 -0.00665 0.69341 D19 0.41881 -0.00233 0.00000 -0.00199 -0.00281 0.41599 D20 -2.52255 -0.00213 0.00000 -0.00529 -0.00541 -2.52795 D21 -3.13868 -0.00150 0.00000 -0.00758 -0.00904 3.13547 D22 0.20316 -0.00129 0.00000 -0.01087 -0.01163 0.19153 D23 -1.04822 0.00071 0.00000 -0.02532 -0.02422 -1.07245 D24 -2.70557 -0.00122 0.00000 -0.01484 -0.01484 -2.72040 D25 0.65201 -0.00272 0.00000 -0.05767 -0.05737 0.59464 D26 1.89083 0.00064 0.00000 -0.02099 -0.02058 1.87025 D27 0.23349 -0.00129 0.00000 -0.01050 -0.01119 0.22230 D28 -2.69212 -0.00279 0.00000 -0.05334 -0.05372 -2.74584 D29 0.58187 0.00239 0.00000 0.03562 0.03079 0.61265 D30 -2.56749 -0.00081 0.00000 -0.03573 -0.02384 -2.59133 D31 2.53038 0.00283 0.00000 0.05626 0.04902 2.57941 D32 -0.61897 -0.00037 0.00000 -0.01510 -0.00560 -0.62458 D33 -1.67541 0.00331 0.00000 0.05308 0.04571 -1.62970 D34 1.45842 0.00011 0.00000 -0.01827 -0.00892 1.44951 D35 0.41040 -0.00030 0.00000 0.07374 0.07304 0.48344 D36 -2.83438 0.00038 0.00000 0.05534 0.05465 -2.77973 D37 1.83134 0.00000 0.00000 0.05001 0.05079 1.88213 D38 -1.41344 0.00068 0.00000 0.03162 0.03240 -1.38104 D39 -2.51593 -0.00161 0.00000 0.03032 0.03023 -2.48570 D40 0.52247 -0.00093 0.00000 0.01193 0.01185 0.53432 D41 0.41487 -0.00253 0.00000 -0.03972 -0.03570 0.37917 D42 -2.64554 -0.00296 0.00000 -0.10979 -0.10858 -2.75412 D43 -0.57212 -0.00088 0.00000 0.29240 0.29286 -0.27927 D44 2.65066 -0.00131 0.00000 0.22233 0.21997 2.87063 D45 -1.62956 0.00059 0.00000 -0.08031 -0.08117 -1.71073 D46 1.54528 -0.00049 0.00000 -0.08895 -0.08983 1.45545 D47 -0.64128 -0.00054 0.00000 -0.40051 -0.39963 -1.04091 D48 2.53356 -0.00163 0.00000 -0.40914 -0.40828 2.12527 D49 -0.23610 -0.00021 0.00000 0.03417 0.03315 -0.20295 D50 2.93446 -0.00070 0.00000 0.02616 0.02513 2.95959 D51 2.83256 0.00016 0.00000 0.09768 0.09871 2.93126 D52 -0.28006 -0.00033 0.00000 0.08967 0.09068 -0.18938 D53 3.12243 0.00020 0.00000 0.01385 0.01383 3.13626 D54 0.00890 -0.00023 0.00000 0.00595 0.00596 0.01486 D55 3.12772 0.00000 0.00000 0.01255 0.01255 3.14027 D56 -1.06929 0.00001 0.00000 0.01361 0.01361 -1.05568 D57 1.04104 0.00002 0.00000 0.01368 0.01368 1.05472 D58 3.10626 0.00061 0.00000 -0.01391 -0.01393 3.09233 D59 -0.00244 -0.00051 0.00000 -0.02268 -0.02266 -0.02510 D60 -3.08314 -0.00000 0.00000 -0.01695 -0.01695 -3.10009 D61 -0.99573 0.00010 0.00000 -0.01659 -0.01659 -1.01232 D62 1.11836 -0.00010 0.00000 -0.01886 -0.01886 1.09950 D63 3.04138 0.00073 0.00000 -0.01294 -0.01290 3.02848 D64 -0.06062 0.00031 0.00000 -0.02590 -0.02585 -0.08647 D65 0.00207 0.00007 0.00000 0.00504 0.00503 0.00710 D66 -3.09993 -0.00035 0.00000 -0.00792 -0.00792 -3.10785 D67 -3.06284 -0.00061 0.00000 0.01353 0.01358 -3.04926 D68 0.10709 -0.00041 0.00000 0.01363 0.01368 0.12076 D69 -0.02102 0.00002 0.00000 -0.00460 -0.00460 -0.02563 D70 -3.13428 0.00022 0.00000 -0.00449 -0.00451 -3.13879 D71 0.01356 -0.00012 0.00000 -0.00472 -0.00471 0.00885 D72 -3.12658 -0.00016 0.00000 -0.00840 -0.00841 -3.13498 D73 3.11516 0.00030 0.00000 0.00832 0.00834 3.12351 D74 -0.02498 0.00026 0.00000 0.00464 0.00465 -0.02033 D75 -0.01050 0.00008 0.00000 0.00386 0.00386 -0.00665 D76 3.14073 0.00002 0.00000 0.00146 0.00146 -3.14100 D77 3.12963 0.00012 0.00000 0.00756 0.00757 3.13719 D78 -0.00233 0.00007 0.00000 0.00516 0.00517 0.00284 D79 -0.00837 0.00001 0.00000 -0.00342 -0.00343 -0.01180 D80 3.14050 -0.00009 0.00000 -0.00119 -0.00118 3.13932 D81 3.12359 0.00006 0.00000 -0.00102 -0.00103 3.12256 D82 -0.01073 -0.00003 0.00000 0.00122 0.00122 -0.00951 D83 0.02429 -0.00005 0.00000 0.00385 0.00386 0.02816 D84 3.13736 -0.00027 0.00000 0.00373 0.00375 3.14112 D85 -3.12455 0.00004 0.00000 0.00162 0.00162 -3.12293 D86 -0.01148 -0.00017 0.00000 0.00150 0.00151 -0.00997 D87 3.05811 0.00121 0.00000 0.03385 0.03399 3.09209 D88 -0.06168 0.00035 0.00000 0.01891 0.01904 -0.04264 D89 0.02304 -0.00033 0.00000 -0.00953 -0.00952 0.01352 D90 -3.09674 -0.00118 0.00000 -0.02447 -0.02447 -3.12121 D91 -3.08540 -0.00097 0.00000 -0.03037 -0.03019 -3.11558 D92 0.06203 -0.00107 0.00000 -0.03644 -0.03628 0.02575 D93 -0.03828 0.00061 0.00000 0.00889 0.00887 -0.02941 D94 3.10915 0.00051 0.00000 0.00283 0.00278 3.11193 D95 0.00069 -0.00015 0.00000 0.00492 0.00494 0.00564 D96 -3.13851 -0.00020 0.00000 -0.00099 -0.00100 -3.13951 D97 3.12104 0.00069 0.00000 0.01939 0.01947 3.14051 D98 -0.01816 0.00064 0.00000 0.01348 0.01353 -0.00463 D99 -0.01012 0.00033 0.00000 0.00062 0.00061 -0.00951 D100 -3.13797 0.00007 0.00000 -0.00249 -0.00250 -3.14047 D101 3.12905 0.00038 0.00000 0.00661 0.00663 3.13568 D102 0.00120 0.00012 0.00000 0.00350 0.00352 0.00472 D103 -0.00481 -0.00004 0.00000 -0.00130 -0.00131 -0.00612 D104 -3.12694 -0.00024 0.00000 -0.00198 -0.00196 -3.12889 D105 3.12305 0.00022 0.00000 0.00181 0.00180 3.12485 D106 0.00092 0.00001 0.00000 0.00113 0.00115 0.00207 D107 0.02953 -0.00043 0.00000 -0.00357 -0.00354 0.02600 D108 -3.11790 -0.00033 0.00000 0.00249 0.00256 -3.11534 D109 -3.13137 -0.00022 0.00000 -0.00291 -0.00290 -3.13427 D110 0.00438 -0.00013 0.00000 0.00316 0.00320 0.00757 Item Value Threshold Converged? Maximum Force 0.007437 0.000450 NO RMS Force 0.001425 0.000300 NO Maximum Displacement 0.609192 0.001800 NO RMS Displacement 0.129947 0.001200 NO Predicted change in Energy=-1.470929D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.346961 -0.203733 -0.301546 2 6 0 0.254522 -0.638884 1.054299 3 6 0 1.222234 -0.701921 2.078628 4 6 0 2.385858 -0.025287 2.277254 5 6 0 2.691447 -1.684458 -0.551235 6 6 0 1.494390 -1.585152 -0.950456 7 6 0 0.673752 -2.380211 -1.904254 8 8 0 -0.529773 -2.303144 -2.050213 9 8 0 1.443276 -3.243970 -2.594061 10 6 0 0.723885 -4.056764 -3.534313 11 1 0 1.478531 -4.688916 -4.002513 12 1 0 -0.026880 -4.665870 -3.023158 13 1 0 0.227408 -3.430968 -4.281288 14 6 0 4.015376 -1.663890 -0.057112 15 8 0 4.882141 -0.869286 -0.409275 16 8 0 4.235619 -2.660329 0.847078 17 6 0 5.579714 -2.730121 1.336542 18 1 0 5.599557 -3.591904 2.005220 19 1 0 6.289134 -2.866365 0.515380 20 1 0 5.846609 -1.819775 1.883042 21 1 0 3.113551 -0.543435 2.902106 22 6 0 2.750020 1.343125 1.958089 23 6 0 1.781951 2.366738 1.892386 24 6 0 2.163781 3.692274 1.718081 25 6 0 3.515992 4.023960 1.595126 26 6 0 4.488041 3.021127 1.655510 27 6 0 4.111507 1.696448 1.851777 28 1 0 4.867702 0.917957 1.898089 29 1 0 5.540037 3.274565 1.558251 30 1 0 3.811935 5.060814 1.459514 31 1 0 1.406189 4.469428 1.675720 32 1 0 0.733939 2.110271 2.004702 33 1 0 1.089693 -1.558517 2.741024 34 1 0 -0.566751 -1.338258 1.206638 35 1 0 -0.560622 -0.489513 -0.831907 36 6 0 0.852506 1.094576 -0.890993 37 6 0 2.177561 1.419060 -1.202909 38 6 0 2.487880 2.642172 -1.799999 39 6 0 1.487252 3.568276 -2.092001 40 6 0 0.160068 3.256657 -1.790971 41 6 0 -0.150803 2.027869 -1.211988 42 1 0 -1.189919 1.783118 -1.003300 43 1 0 -0.636146 3.959963 -2.021418 44 1 0 1.736092 4.518221 -2.557918 45 1 0 3.525261 2.866163 -2.032663 46 1 0 2.983191 0.725654 -0.992725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426961 0.000000 3 C 2.584477 1.410564 0.000000 4 C 3.292287 2.532729 1.360627 0.000000 5 C 2.784153 3.099931 3.168619 3.293415 0.000000 6 C 1.909449 2.540028 3.166941 3.694050 1.265774 7 C 2.722594 3.458469 4.356701 5.095290 2.527019 8 O 2.869498 3.608722 4.762434 5.693549 3.606379 9 O 3.962394 4.637903 5.323993 5.914227 2.857122 10 C 5.043679 5.740868 6.558082 7.265622 4.289276 11 H 5.924059 6.593353 7.276132 7.874525 4.733841 12 H 5.239999 5.737723 6.580380 7.446521 4.731651 13 H 5.125201 6.022040 6.991846 7.698834 4.799488 14 C 3.955892 4.053381 3.645328 3.284755 1.413283 15 O 4.585022 4.859012 4.428610 3.763136 2.341751 16 O 4.740872 4.469711 3.799022 3.522848 2.300450 17 C 6.037191 5.728054 4.863324 4.289730 3.605440 18 H 6.662630 6.180127 5.245793 4.808598 4.316354 19 H 6.562500 6.455126 5.727306 5.139211 3.934199 20 H 6.134342 5.775185 4.761585 3.918212 3.987363 21 H 4.246505 3.405518 2.068892 1.090162 3.661376 22 C 3.643270 3.312508 2.555557 1.451562 3.932734 23 C 3.671493 3.474075 3.124841 2.496920 4.817744 24 C 4.749590 4.779624 4.508375 3.765933 5.859819 25 C 5.613690 5.715925 5.275324 4.258980 6.154087 26 C 5.601638 5.628483 4.970474 3.753183 5.499092 27 C 4.734903 4.578874 3.761852 2.474524 4.384241 28 H 5.151086 4.941373 3.993248 2.681981 4.184237 29 H 6.521154 6.595887 5.892933 4.621129 6.095598 30 H 6.543916 6.730969 6.348146 5.345168 7.127223 31 H 5.183626 5.273268 5.190281 4.639403 6.669448 32 H 3.289856 2.948044 2.855227 2.713620 4.976408 33 H 3.412378 2.094821 1.090914 2.060563 3.663393 34 H 2.096816 1.089413 2.089440 3.404117 3.718311 35 H 1.089339 2.060230 3.419782 4.308612 3.476008 36 C 1.512822 2.673319 3.490379 3.693650 3.349652 37 C 2.607108 3.609461 4.022399 3.773733 3.212567 38 C 3.863687 4.888788 5.275279 4.873371 4.507836 39 C 4.328285 5.396205 5.974861 5.728139 5.604932 40 C 3.771952 4.824908 5.636695 5.681176 5.688537 41 C 2.461041 3.523056 4.490561 4.777542 4.721902 42 H 2.608072 3.490877 4.635966 5.178663 5.224314 43 H 4.610946 5.603813 6.480518 6.594946 6.715192 44 H 5.414587 6.468299 7.000820 6.666674 6.588832 45 H 4.745801 5.701967 5.910826 5.313577 4.857780 46 H 2.879445 3.673950 3.817348 3.407855 2.467523 6 7 8 9 10 6 C 0.000000 7 C 1.488387 0.000000 8 O 2.412927 1.214791 0.000000 9 O 2.335750 1.346878 2.252521 0.000000 10 C 3.657713 2.338897 2.617136 1.436048 0.000000 11 H 4.353006 3.221876 3.679222 2.018130 1.090100 12 H 4.012628 2.639521 2.604227 2.089805 1.093590 13 H 4.013319 2.636969 2.612089 2.088071 1.093656 14 C 2.675749 3.884778 5.003947 3.943153 5.352634 15 O 3.504596 4.714700 5.834162 4.715740 6.100572 16 O 3.449851 4.509456 5.588456 4.469816 5.786096 17 C 4.819874 5.890132 6.998447 5.729206 7.004590 18 H 5.442010 6.404353 7.461644 6.208794 7.394234 19 H 5.174916 6.133799 7.307324 5.770056 6.984917 20 H 5.198612 6.435538 7.507489 6.439109 7.784225 21 H 4.306865 5.694511 6.394986 6.347484 7.712424 22 C 4.314052 5.752548 6.333940 6.593261 7.964327 23 C 4.876666 6.178681 6.534214 7.191867 8.475255 24 C 5.951503 7.226103 7.576299 8.199095 9.471459 25 C 6.482978 7.831819 8.347991 8.641079 9.970212 26 C 6.080363 7.509672 8.201141 8.159711 9.549853 27 C 5.046852 6.522659 7.263866 7.161890 8.578194 28 H 5.075332 6.551712 7.422757 7.016248 8.451631 29 H 6.802773 8.224729 8.998581 8.747368 10.142876 30 H 7.439612 8.748255 9.241022 9.539992 10.844565 31 H 6.600191 7.763390 7.968579 8.816400 10.015285 32 H 4.792432 5.953822 6.125156 7.093637 8.289338 33 H 3.713693 4.735694 5.112053 5.606149 6.764238 34 H 2.993713 3.507444 3.396977 4.702900 5.615393 35 H 2.331857 2.499669 2.185058 3.835079 4.655990 36 C 2.756173 3.623919 3.846945 4.698130 5.791372 37 C 3.091237 4.145815 4.679998 4.921211 6.126440 38 C 4.424818 5.340998 5.798706 6.030622 7.141097 39 C 5.278352 6.006790 6.208358 6.830863 7.797707 40 C 5.092151 5.661359 5.608429 6.674558 7.539447 41 C 3.978565 4.537653 4.427630 5.678336 6.571228 42 H 4.307384 4.649548 4.269585 5.893713 6.646270 43 H 6.036095 6.475134 6.264076 7.519878 8.270819 44 H 6.316131 7.010292 7.205756 7.767795 8.689550 45 H 5.010969 5.972606 6.570034 6.479471 7.617715 46 H 2.749207 3.976279 4.757397 4.549014 5.868191 11 12 13 14 15 11 H 0.000000 12 H 1.796088 0.000000 13 H 1.795957 1.781162 0.000000 14 C 5.581447 5.843727 5.942637 0.000000 15 O 6.251840 6.733864 6.574287 1.227475 0.000000 16 O 5.935928 6.096706 6.554372 1.363436 2.281282 17 C 7.011568 7.361250 7.790917 2.350803 2.645221 18 H 7.367439 7.621994 8.270797 3.237295 3.709060 19 H 6.846529 7.459994 7.750570 2.635084 2.612077 20 H 7.870949 8.165105 8.495313 2.672436 2.662395 21 H 8.217790 7.871819 8.262495 3.290240 3.768199 22 C 8.575021 8.284444 8.251385 3.834619 3.878803 23 C 9.199139 8.768809 8.610706 5.003468 5.037923 24 C 10.170502 9.855806 9.512231 5.938704 5.720397 25 C 10.554574 10.459142 10.046043 5.943982 5.461487 26 C 10.025724 10.067988 9.748236 5.010576 4.421986 27 C 9.054179 9.020551 8.887695 3.865873 3.505599 28 H 8.817063 8.908127 8.867366 3.348911 2.918625 29 H 10.527819 10.725222 10.358013 5.415010 4.634165 30 H 11.416469 11.377137 10.858914 6.896607 6.309025 31 H 10.776030 10.372406 9.964523 6.886810 6.703082 32 H 9.103297 8.471973 8.394974 5.409548 5.649126 33 H 7.444857 6.642904 7.318639 4.049728 4.978161 34 H 6.522680 5.408848 5.926843 4.764346 5.702766 35 H 5.643215 4.746412 4.601237 4.787404 5.472341 36 C 6.597139 6.205013 5.689059 4.278812 4.508521 37 C 6.755279 6.723038 6.066489 3.767625 3.630583 38 C 7.721056 7.824808 6.938989 4.890100 4.471794 39 C 8.475338 8.423825 7.441076 6.156927 5.835134 40 C 8.352329 8.019955 7.136564 6.487022 6.421095 41 C 7.453655 6.935549 6.273958 5.685057 5.862455 42 H 7.615979 6.857255 6.319867 6.314447 6.652671 43 H 9.121387 8.705153 7.776798 7.557968 7.508138 44 H 9.323334 9.363335 8.272589 7.047529 6.598448 45 H 8.071470 8.386317 7.455603 4.966326 4.293028 46 H 6.374983 6.500133 5.973818 2.765990 2.547598 16 17 18 19 20 16 O 0.000000 17 C 1.432144 0.000000 18 H 2.017288 1.090960 0.000000 19 H 2.090311 1.093684 1.794867 0.000000 20 H 2.091660 1.094818 1.793434 1.778111 0.000000 21 H 3.156488 3.648910 4.034574 4.601825 3.183887 22 C 4.412368 4.998482 5.698824 5.685644 4.427012 23 C 5.690743 6.380434 7.077588 7.042458 5.835102 24 C 6.738451 7.284320 8.058923 7.840968 6.631222 25 C 6.764404 7.067067 7.906378 7.505515 6.297929 26 C 5.744234 5.862623 6.714905 6.261502 5.033072 27 C 4.472844 4.692080 5.495863 5.229463 3.921145 28 H 3.782629 3.759091 4.570113 4.272405 2.907518 29 H 6.118026 6.008909 6.881259 6.273735 5.113880 30 H 7.756973 7.989921 8.852283 8.358713 7.187613 31 H 7.715293 8.328677 9.092743 8.888386 7.701583 32 H 6.029966 6.881670 7.495935 7.605603 6.449764 33 H 3.833781 4.848249 5.001494 5.805011 4.840727 34 H 4.993988 6.303427 6.613623 7.058053 6.466883 35 H 5.525882 6.886670 7.458011 7.374536 7.084713 36 C 5.344684 6.475856 7.272251 6.871962 6.413250 37 C 5.007940 5.936258 6.863812 6.182429 5.785764 38 C 6.178845 6.946860 7.938888 7.081984 6.689905 39 C 7.415337 8.256692 9.217725 8.441630 7.989747 40 C 7.653767 8.659989 9.534249 8.965273 8.461991 41 C 6.742378 7.872249 8.660192 8.271041 7.768689 42 H 7.252902 8.465939 9.167281 8.936461 8.415732 43 H 8.705781 9.729853 10.589074 10.049558 9.522410 44 H 8.329058 9.081779 10.075848 9.203666 8.762914 45 H 6.272131 6.847679 7.893911 6.855173 6.532949 46 H 4.051954 4.910173 5.871486 5.109427 4.790449 21 22 23 24 25 21 H 0.000000 22 C 2.140661 0.000000 23 C 3.355860 1.410410 0.000000 24 C 4.499467 2.433059 1.390403 0.000000 25 C 4.767730 2.811642 2.416950 1.397715 0.000000 26 C 4.018622 2.434741 2.794147 2.420028 1.397927 27 C 2.667617 1.410599 2.424411 2.791922 2.416158 28 H 2.494144 2.160774 3.408937 3.878199 3.400907 29 H 4.719205 3.416801 3.880594 3.405750 2.158637 30 H 5.828929 3.898391 3.400920 2.157816 1.086756 31 H 5.435798 3.414584 2.146962 1.086144 2.157824 32 H 3.675601 2.157607 1.084767 2.151588 3.401438 33 H 2.269878 3.433540 4.075173 5.456270 6.193873 34 H 4.129284 4.330758 4.440005 5.746619 6.750785 35 H 5.238828 4.701382 4.589945 5.604654 6.548337 36 C 4.709883 3.432142 3.198353 3.908292 4.675066 37 C 4.645279 3.213314 3.261204 3.701334 4.050421 38 C 5.713961 3.984905 3.769338 3.685735 3.806998 39 C 6.670241 4.790522 4.172036 3.871665 4.233006 40 C 6.722257 4.942156 4.121842 4.064243 4.828730 41 C 5.847511 4.351211 3.672534 4.088135 5.030870 42 H 6.259784 4.948387 4.190182 4.722086 5.823984 43 H 7.653882 5.843837 4.868616 4.679220 5.506699 44 H 7.571632 5.612807 4.943297 4.375988 4.545340 45 H 6.012221 4.341284 4.323721 4.074821 3.808075 46 H 4.098449 3.023729 3.529872 4.101308 4.226070 26 27 28 29 30 26 C 0.000000 27 C 1.391069 0.000000 28 H 2.150887 1.086289 0.000000 29 H 1.086456 2.148792 2.474091 0.000000 30 H 2.157744 3.400378 4.297704 2.487323 0.000000 31 H 3.405260 3.878035 4.964319 4.304672 2.486784 32 H 3.878773 3.406260 4.303601 4.965227 4.298487 33 H 5.805192 4.529561 4.595303 6.675567 7.271067 34 H 6.690041 5.613533 5.924685 7.661243 7.757897 35 H 6.633313 5.814584 6.237031 7.556401 7.428055 36 C 4.838739 4.301875 4.892031 5.720498 5.478517 37 C 4.009427 3.626045 4.135717 4.730027 4.798130 38 C 4.010586 4.106828 4.723593 4.581859 4.269353 39 C 4.831971 5.093510 5.862802 5.462204 4.499453 40 C 5.537604 5.596226 6.421877 6.337324 5.211215 41 C 5.543283 5.259638 6.007485 6.450903 5.660298 42 H 6.390710 6.021968 6.772100 7.353793 6.467402 43 H 6.376402 6.531872 7.410039 7.171405 5.754492 44 H 5.250475 5.748949 6.528773 5.741039 4.554480 45 H 3.814916 4.098877 4.587861 4.137727 4.134486 46 H 3.814042 3.210410 3.456178 4.420620 5.049149 31 32 33 34 35 31 H 0.000000 32 H 2.475029 0.000000 33 H 6.129532 3.758821 0.000000 34 H 6.151565 3.771081 2.268625 0.000000 35 H 5.894712 4.059695 4.078253 2.208183 0.000000 36 C 4.276004 3.070953 4.504076 3.511841 2.123619 37 C 4.264536 3.584772 5.060043 4.576021 3.358264 38 C 4.073026 4.223149 6.342051 5.849314 4.476385 39 C 3.874838 4.413189 7.056925 6.258916 4.716702 40 C 3.878347 4.006328 6.677506 5.534183 3.933572 41 C 4.089534 3.337163 5.479717 4.165762 2.578686 42 H 4.597084 3.585573 5.512088 3.874939 2.364369 43 H 4.254353 4.637687 7.490860 6.204539 4.606351 44 H 4.246753 5.255477 8.088471 7.333029 5.773336 45 H 4.562130 4.966203 6.949667 6.701850 5.421883 46 H 4.860388 3.995106 4.769031 4.658221 3.749815 36 37 38 39 40 36 C 0.000000 37 C 1.399411 0.000000 38 C 2.428126 1.396001 0.000000 39 C 2.822148 2.426137 1.394342 0.000000 40 C 2.442136 2.791569 2.407568 1.396117 0.000000 41 C 1.407375 2.406660 2.772323 2.414644 1.393479 42 H 2.158288 3.392979 3.859911 3.396956 2.148071 43 H 3.421168 3.878542 3.397814 2.160375 1.087061 44 H 3.909055 3.411120 2.158514 1.086920 2.159537 45 H 3.403755 2.144503 1.086491 2.156377 3.396384 46 H 2.164780 1.083526 2.137771 3.395105 3.874687 41 42 43 44 45 41 C 0.000000 42 H 1.087757 0.000000 43 H 2.150284 2.466147 0.000000 44 H 3.402022 4.296413 2.495395 0.000000 45 H 3.858717 4.946261 4.302770 2.491247 0.000000 46 H 3.400847 4.305020 4.961710 4.288198 2.440715 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.657226 1.304231 1.121792 2 6 0 -0.524744 0.461291 2.265523 3 6 0 -0.001455 -0.841164 2.405057 4 6 0 0.893029 -1.549249 1.663560 5 6 0 -1.673083 -0.872017 -0.286571 6 6 0 -1.955267 0.272255 0.175162 7 6 0 -3.196457 1.093584 0.162390 8 8 0 -3.398852 2.095348 0.819066 9 8 0 -4.112069 0.565255 -0.672237 10 6 0 -5.345852 1.297243 -0.737089 11 1 0 -5.967373 0.748630 -1.444941 12 1 0 -5.823401 1.337018 0.245918 13 1 0 -5.168600 2.317360 -1.089261 14 6 0 -1.222694 -2.115677 -0.784396 15 8 0 -0.494277 -2.256365 -1.762307 16 8 0 -1.719800 -3.161217 -0.064195 17 6 0 -1.348997 -4.452391 -0.560594 18 1 0 -1.854375 -5.168143 0.089396 19 1 0 -1.673016 -4.581499 -1.597170 20 1 0 -0.264678 -4.595556 -0.511781 21 1 0 0.804991 -2.632012 1.754811 22 6 0 2.061725 -1.112514 0.921640 23 6 0 2.784800 0.038717 1.297255 24 6 0 3.975791 0.366384 0.658979 25 6 0 4.465178 -0.439467 -0.372870 26 6 0 3.759386 -1.582659 -0.759096 27 6 0 2.578860 -1.925942 -0.108260 28 1 0 2.031019 -2.814271 -0.409535 29 1 0 4.135335 -2.210511 -1.562122 30 1 0 5.396596 -0.181538 -0.869832 31 1 0 4.523756 1.253065 0.964331 32 1 0 2.412835 0.654195 2.109381 33 1 0 -0.531710 -1.438532 3.148073 34 1 0 -1.239049 0.714682 3.048071 35 1 0 -1.286816 2.156109 1.375922 36 6 0 0.365746 1.756920 0.103347 37 6 0 0.768514 1.071849 -1.048524 38 6 0 1.686136 1.644173 -1.931267 39 6 0 2.225494 2.905529 -1.681745 40 6 0 1.829585 3.603139 -0.539056 41 6 0 0.899541 3.038932 0.331848 42 1 0 0.578109 3.599609 1.206798 43 1 0 2.229277 4.592714 -0.332444 44 1 0 2.938695 3.345424 -2.374010 45 1 0 1.979023 1.089839 -2.818620 46 1 0 0.371324 0.090237 -1.278104 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2696102 0.1837415 0.1366844 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2305.2914872533 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.61D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999899 -0.003812 0.001596 -0.013607 Ang= -1.63 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12271220 A.U. after 14 cycles NFock= 14 Conv=0.94D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.001050563 -0.002373052 0.002969516 2 6 -0.002667510 0.000671101 -0.005732101 3 6 -0.010005482 -0.007296093 -0.000105169 4 6 0.012452340 0.006280213 0.002092696 5 6 -0.006218357 0.000065573 -0.001312585 6 6 0.004309947 0.001085406 -0.000191582 7 6 0.000931467 -0.000266554 0.002352661 8 8 -0.001890600 0.000605883 0.000075132 9 8 0.000340817 0.000428654 -0.000174791 10 6 0.000241486 -0.000972194 -0.001039371 11 1 0.000065802 -0.000128646 -0.000163953 12 1 0.000131905 0.000122184 -0.000188748 13 1 0.000010307 -0.000376886 0.000092913 14 6 -0.000989761 0.000810325 -0.000012978 15 8 -0.000256456 0.000721459 0.000014616 16 8 0.000779433 -0.001083743 0.000213824 17 6 0.000257793 -0.000477590 0.000184288 18 1 0.000108417 -0.000048711 0.000026211 19 1 0.000072260 0.000063453 0.000160851 20 1 0.000172933 -0.000190274 0.000064351 21 1 0.000704607 0.000424367 0.000352894 22 6 0.001163551 0.002445448 0.000379102 23 6 0.000390652 0.000006374 -0.000608354 24 6 -0.000024864 -0.000121182 -0.000157366 25 6 0.000101501 -0.000213607 -0.000282877 26 6 -0.000111664 0.000141814 -0.000073194 27 6 -0.000072839 0.000202307 0.000321049 28 1 -0.000015708 0.000046389 -0.000138805 29 1 0.000041706 -0.000000656 0.000035560 30 1 -0.000026687 -0.000017874 0.000039330 31 1 -0.000030160 0.000035663 0.000145511 32 1 -0.000133276 0.000074277 0.000262353 33 1 -0.001016596 -0.000693059 -0.000405178 34 1 -0.000366660 0.000158132 -0.000621751 35 1 0.000552670 -0.000097240 0.000486679 36 6 -0.001031134 0.000206269 0.000980423 37 6 0.001015106 -0.000145761 0.000400790 38 6 0.000057835 0.000066017 0.000231112 39 6 -0.000174064 -0.000088594 0.000004593 40 6 0.000274859 -0.000054084 -0.000138011 41 6 -0.000037645 -0.000219772 -0.000223075 42 1 0.000047443 0.000057771 0.000134408 43 1 0.000017810 0.000030424 0.000000125 44 1 0.000001248 0.000004498 -0.000022881 45 1 -0.000031011 0.000058309 -0.000058478 46 1 -0.000193987 0.000053262 -0.000369741 ------------------------------------------------------------------- Cartesian Forces: Max 0.012452340 RMS 0.001907018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015479705 RMS 0.001270263 Search for a saddle point. Step number 49 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02142 -0.00161 0.00267 0.00442 0.01159 Eigenvalues --- 0.01191 0.01244 0.01385 0.01581 0.01697 Eigenvalues --- 0.01788 0.01837 0.01905 0.02002 0.02086 Eigenvalues --- 0.02121 0.02126 0.02135 0.02139 0.02146 Eigenvalues --- 0.02151 0.02151 0.02155 0.02160 0.02164 Eigenvalues --- 0.02166 0.02201 0.02279 0.02303 0.02368 Eigenvalues --- 0.02454 0.02511 0.03054 0.03675 0.04389 Eigenvalues --- 0.04813 0.05396 0.05563 0.06660 0.06886 Eigenvalues --- 0.07108 0.07830 0.08416 0.09634 0.10164 Eigenvalues --- 0.10173 0.10637 0.10644 0.13908 0.15581 Eigenvalues --- 0.15956 0.15995 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16009 0.16013 0.16019 0.16025 0.16050 Eigenvalues --- 0.16057 0.16122 0.18191 0.20528 0.21999 Eigenvalues --- 0.22009 0.22011 0.22031 0.22319 0.23520 Eigenvalues --- 0.23809 0.24810 0.24925 0.25032 0.25069 Eigenvalues --- 0.25124 0.26019 0.28925 0.29759 0.31516 Eigenvalues --- 0.31934 0.32914 0.34420 0.34435 0.34444 Eigenvalues --- 0.34451 0.34453 0.34479 0.34752 0.34757 Eigenvalues --- 0.34778 0.34779 0.34891 0.34989 0.35149 Eigenvalues --- 0.35152 0.35175 0.35177 0.35182 0.35188 Eigenvalues --- 0.35205 0.35466 0.35832 0.36389 0.37128 Eigenvalues --- 0.37896 0.39803 0.40113 0.41598 0.41761 Eigenvalues --- 0.42030 0.42103 0.45028 0.45344 0.45725 Eigenvalues --- 0.45937 0.46395 0.46413 0.46470 0.46737 Eigenvalues --- 0.47735 0.54770 0.55237 0.60485 0.64819 Eigenvalues --- 0.96872 0.97832 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D14 D5 1 0.59225 0.43711 -0.21819 -0.19459 0.19424 D6 D52 D25 D51 A24 1 0.16215 -0.15889 -0.15123 -0.14642 0.14071 RFO step: Lambda0=4.124792885D-05 Lambda=-2.52099415D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06815516 RMS(Int)= 0.02058180 Iteration 2 RMS(Cart)= 0.02543595 RMS(Int)= 0.00081079 Iteration 3 RMS(Cart)= 0.00063662 RMS(Int)= 0.00058785 Iteration 4 RMS(Cart)= 0.00000910 RMS(Int)= 0.00058785 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00058785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69657 -0.00466 0.00000 -0.02074 -0.01999 2.67657 R2 3.60834 -0.00114 0.00000 -0.02427 -0.02429 3.58405 R3 2.05855 -0.00067 0.00000 -0.00272 -0.00272 2.05583 R4 2.85882 -0.00041 0.00000 -0.00202 -0.00202 2.85680 R5 2.66558 0.00250 0.00000 0.01182 0.01271 2.67829 R6 2.05869 0.00009 0.00000 -0.00011 -0.00011 2.05858 R7 2.57121 0.01548 0.00000 0.06737 0.06786 2.63907 R8 2.06153 0.00042 0.00000 0.00142 0.00142 2.06295 R9 6.22365 0.00037 0.00000 0.04292 0.04228 6.26593 R10 2.06011 0.00047 0.00000 0.00215 0.00215 2.06225 R11 2.74305 0.00279 0.00000 0.00906 0.00906 2.75212 R12 2.39197 -0.00445 0.00000 -0.01022 -0.01090 2.38106 R13 2.67072 0.00036 0.00000 0.00129 0.00129 2.67201 R14 2.81264 -0.00020 0.00000 0.00077 0.00077 2.81341 R15 2.29562 0.00190 0.00000 0.00171 0.00171 2.29734 R16 2.54523 0.00180 0.00000 0.00165 0.00165 2.54688 R17 2.71374 0.00139 0.00000 0.00445 0.00445 2.71819 R18 2.05999 0.00019 0.00000 0.00055 0.00055 2.06054 R19 2.06659 -0.00025 0.00000 -0.00073 -0.00073 2.06585 R20 2.06671 -0.00028 0.00000 -0.00082 -0.00082 2.06589 R21 2.31959 0.00028 0.00000 0.00081 0.00081 2.32040 R22 2.57652 0.00193 0.00000 0.00378 0.00378 2.58030 R23 2.70636 0.00075 0.00000 0.00243 0.00243 2.70879 R24 2.06162 0.00006 0.00000 0.00021 0.00021 2.06183 R25 2.06676 -0.00008 0.00000 -0.00033 -0.00033 2.06643 R26 2.06891 -0.00008 0.00000 -0.00021 -0.00021 2.06870 R27 2.66529 -0.00009 0.00000 -0.00070 -0.00070 2.66459 R28 2.66564 0.00004 0.00000 -0.00011 -0.00010 2.66554 R29 2.62748 -0.00014 0.00000 -0.00076 -0.00076 2.62672 R30 2.04991 0.00014 0.00000 0.00070 0.00070 2.05061 R31 2.64130 -0.00007 0.00000 0.00021 0.00021 2.64151 R32 2.05251 0.00004 0.00000 0.00018 0.00018 2.05270 R33 2.64170 -0.00024 0.00000 -0.00077 -0.00077 2.64093 R34 2.05367 -0.00003 0.00000 -0.00010 -0.00010 2.05357 R35 2.62874 -0.00001 0.00000 -0.00010 -0.00010 2.62864 R36 2.05310 0.00004 0.00000 0.00012 0.00012 2.05322 R37 2.05279 -0.00005 0.00000 0.00004 0.00004 2.05283 R38 2.64450 0.00073 0.00000 0.00144 0.00144 2.64594 R39 2.65955 -0.00019 0.00000 -0.00095 -0.00095 2.65860 R40 2.63806 -0.00002 0.00000 0.00010 0.00010 2.63816 R41 2.04757 -0.00025 0.00000 -0.00138 -0.00138 2.04618 R42 2.63492 -0.00002 0.00000 0.00001 0.00001 2.63493 R43 2.05317 -0.00000 0.00000 -0.00004 -0.00004 2.05313 R44 2.63828 -0.00014 0.00000 -0.00076 -0.00076 2.63752 R45 2.05398 0.00001 0.00000 0.00005 0.00005 2.05403 R46 2.63329 0.00006 0.00000 0.00001 0.00001 2.63330 R47 2.05425 0.00001 0.00000 0.00006 0.00006 2.05431 R48 2.05556 -0.00003 0.00000 0.00042 0.00042 2.05598 A1 1.71248 0.00059 0.00000 0.00535 0.00528 1.71776 A2 1.90565 -0.00074 0.00000 0.00313 0.00342 1.90906 A3 2.28309 -0.00007 0.00000 -0.01052 -0.01086 2.27223 A4 1.71672 0.00012 0.00000 -0.00716 -0.00734 1.70938 A5 1.86257 -0.00055 0.00000 0.00973 0.01012 1.87269 A6 1.89005 0.00069 0.00000 0.00103 0.00100 1.89105 A7 2.29052 -0.00084 0.00000 -0.00385 -0.00395 2.28658 A8 1.95786 -0.00021 0.00000 -0.00219 -0.00222 1.95564 A9 1.96812 0.00092 0.00000 0.00740 0.00755 1.97567 A10 2.30568 -0.00073 0.00000 0.01637 0.01565 2.32133 A11 1.97433 -0.00091 0.00000 -0.01865 -0.01835 1.95598 A12 1.98859 0.00155 0.00000 -0.00054 -0.00021 1.98838 A13 1.26972 -0.00198 0.00000 -0.01991 -0.02032 1.24940 A14 2.00223 0.00021 0.00000 -0.00075 -0.00013 2.00210 A15 2.28004 0.00071 0.00000 0.00695 0.00642 2.28646 A16 1.76285 0.00087 0.00000 0.01226 0.01231 1.77517 A17 1.83673 0.00089 0.00000 0.00463 0.00500 1.84173 A18 1.98956 -0.00084 0.00000 -0.00524 -0.00535 1.98421 A19 1.71489 0.00227 0.00000 0.01169 0.01324 1.72813 A20 1.34828 -0.00195 0.00000 -0.02097 -0.01532 1.33296 A21 3.04204 0.00051 0.00000 0.01995 0.01635 3.05839 A22 2.11516 0.00035 0.00000 0.00340 0.00182 2.11698 A23 1.84721 0.00059 0.00000 0.00573 0.00608 1.85330 A24 2.32079 -0.00094 0.00000 -0.00941 -0.00905 2.31174 A25 2.20106 0.00006 0.00000 -0.00364 -0.00365 2.19741 A26 1.93452 -0.00141 0.00000 -0.00097 -0.00098 1.93354 A27 2.14741 0.00135 0.00000 0.00475 0.00474 2.15215 A28 1.99555 0.00374 0.00000 0.01664 0.01664 2.01219 A29 1.83656 0.00008 0.00000 0.00198 0.00198 1.83854 A30 1.93170 0.00002 0.00000 -0.00047 -0.00047 1.93123 A31 1.92916 0.00036 0.00000 0.00259 0.00259 1.93175 A32 1.93159 -0.00009 0.00000 -0.00116 -0.00116 1.93043 A33 1.93129 -0.00017 0.00000 -0.00146 -0.00147 1.92982 A34 1.90318 -0.00020 0.00000 -0.00137 -0.00137 1.90181 A35 2.17804 -0.00083 0.00000 -0.00519 -0.00524 2.17280 A36 1.95255 0.00056 0.00000 0.00307 0.00302 1.95558 A37 2.15232 0.00026 0.00000 0.00171 0.00166 2.15398 A38 1.99750 0.00186 0.00000 0.01046 0.01046 2.00796 A39 1.83905 0.00005 0.00000 0.00065 0.00065 1.83970 A40 1.93717 0.00017 0.00000 0.00145 0.00145 1.93862 A41 1.93786 0.00031 0.00000 0.00242 0.00242 1.94028 A42 1.92836 -0.00014 0.00000 -0.00108 -0.00108 1.92728 A43 1.92457 -0.00019 0.00000 -0.00212 -0.00212 1.92245 A44 1.89678 -0.00019 0.00000 -0.00129 -0.00130 1.89549 A45 2.12026 0.00008 0.00000 0.00320 0.00318 2.12345 A46 2.08845 0.00017 0.00000 -0.00226 -0.00228 2.08617 A47 2.06824 -0.00023 0.00000 -0.00003 -0.00003 2.06821 A48 2.10510 0.00013 0.00000 -0.00003 -0.00003 2.10507 A49 2.07911 0.00001 0.00000 0.00073 0.00071 2.07983 A50 2.09866 -0.00014 0.00000 -0.00090 -0.00091 2.09775 A51 2.09779 0.00001 0.00000 0.00001 0.00001 2.09780 A52 2.08918 -0.00002 0.00000 -0.00031 -0.00031 2.08887 A53 2.09621 0.00001 0.00000 0.00030 0.00030 2.09651 A54 2.09287 -0.00001 0.00000 0.00016 0.00015 2.09302 A55 2.09536 -0.00002 0.00000 -0.00043 -0.00043 2.09493 A56 2.09493 0.00003 0.00000 0.00024 0.00024 2.09517 A57 2.09556 -0.00003 0.00000 -0.00039 -0.00038 2.09518 A58 2.09681 0.00003 0.00000 0.00057 0.00056 2.09737 A59 2.09078 -0.00000 0.00000 -0.00018 -0.00019 2.09059 A60 2.10646 0.00012 0.00000 0.00013 0.00011 2.10657 A61 2.08194 -0.00002 0.00000 -0.00061 -0.00064 2.08129 A62 2.09444 -0.00010 0.00000 0.00013 0.00010 2.09454 A63 2.21712 -0.00055 0.00000 -0.00165 -0.00165 2.21547 A64 2.00397 0.00046 0.00000 -0.00011 -0.00011 2.00386 A65 2.06056 0.00008 0.00000 0.00163 0.00163 2.06218 A66 2.10478 -0.00015 0.00000 -0.00181 -0.00181 2.10297 A67 2.10877 0.00012 0.00000 0.00199 0.00198 2.11075 A68 2.06961 0.00003 0.00000 -0.00021 -0.00022 2.06939 A69 2.10828 -0.00004 0.00000 0.00036 0.00036 2.10864 A70 2.07655 0.00010 0.00000 0.00063 0.00063 2.07717 A71 2.09835 -0.00006 0.00000 -0.00098 -0.00098 2.09737 A72 2.08151 0.00011 0.00000 0.00053 0.00053 2.08204 A73 2.10129 -0.00006 0.00000 -0.00025 -0.00025 2.10104 A74 2.10034 -0.00006 0.00000 -0.00030 -0.00030 2.10004 A75 2.09265 0.00014 0.00000 0.00011 0.00011 2.09276 A76 2.10153 -0.00010 0.00000 -0.00039 -0.00039 2.10113 A77 2.08885 -0.00004 0.00000 0.00029 0.00029 2.08914 A78 2.11823 -0.00014 0.00000 -0.00081 -0.00081 2.11742 A79 2.08065 0.00006 0.00000 0.00003 0.00003 2.08067 A80 2.08431 0.00008 0.00000 0.00079 0.00079 2.08509 D1 1.16936 -0.00064 0.00000 0.01804 0.01842 1.18778 D2 -1.55202 -0.00051 0.00000 0.01213 0.01240 -1.53963 D3 2.94677 -0.00045 0.00000 0.01305 0.01327 2.96004 D4 0.22539 -0.00032 0.00000 0.00714 0.00725 0.23264 D5 -0.93323 -0.00042 0.00000 0.00488 0.00512 -0.92812 D6 2.62857 -0.00028 0.00000 -0.00103 -0.00091 2.62766 D7 -1.16351 -0.00110 0.00000 0.01025 0.01098 -1.15253 D8 1.97177 -0.00125 0.00000 -0.02864 -0.02852 1.94325 D9 -3.09881 -0.00049 0.00000 0.00738 0.00790 -3.09091 D10 0.03647 -0.00063 0.00000 -0.03151 -0.03160 0.00487 D11 1.22878 -0.00112 0.00000 0.00628 0.00684 1.23563 D12 -1.91912 -0.00127 0.00000 -0.03261 -0.03265 -1.95178 D13 1.48830 0.00017 0.00000 0.01632 0.01625 1.50455 D14 -1.71456 0.00015 0.00000 0.01383 0.01376 -1.70080 D15 -0.55393 -0.00006 0.00000 0.00536 0.00537 -0.54856 D16 2.52639 -0.00008 0.00000 0.00288 0.00289 2.52928 D17 -2.38691 -0.00024 0.00000 0.00890 0.00896 -2.37795 D18 0.69341 -0.00025 0.00000 0.00641 0.00648 0.69989 D19 0.41599 -0.00040 0.00000 -0.02318 -0.02295 0.39305 D20 -2.52795 0.00006 0.00000 -0.00337 -0.00333 -2.53128 D21 3.13547 -0.00074 0.00000 -0.01903 -0.01871 3.11677 D22 0.19153 -0.00028 0.00000 0.00077 0.00091 0.19244 D23 -1.07245 0.00074 0.00000 0.01405 0.01393 -1.05852 D24 -2.72040 0.00068 0.00000 0.00864 0.00875 -2.71165 D25 0.59464 0.00012 0.00000 0.00208 0.00205 0.59669 D26 1.87025 0.00006 0.00000 -0.00744 -0.00750 1.86276 D27 0.22230 0.00000 0.00000 -0.01285 -0.01268 0.20962 D28 -2.74584 -0.00055 0.00000 -0.01941 -0.01938 -2.76522 D29 0.61265 0.00011 0.00000 0.00214 0.00327 0.61593 D30 -2.59133 0.00051 0.00000 0.04697 0.04422 -2.54711 D31 2.57941 -0.00005 0.00000 -0.00340 -0.00183 2.57758 D32 -0.62458 0.00035 0.00000 0.04143 0.03911 -0.58546 D33 -1.62970 -0.00027 0.00000 -0.00232 -0.00060 -1.63030 D34 1.44951 0.00013 0.00000 0.04251 0.04034 1.48984 D35 0.48344 0.00065 0.00000 0.00246 0.00265 0.48609 D36 -2.77973 0.00087 0.00000 0.01128 0.01147 -2.76826 D37 1.88213 -0.00114 0.00000 -0.01920 -0.01941 1.86273 D38 -1.38104 -0.00093 0.00000 -0.01038 -0.01058 -1.39162 D39 -2.48570 0.00002 0.00000 -0.00441 -0.00440 -2.49010 D40 0.53432 0.00023 0.00000 0.00441 0.00443 0.53874 D41 0.37917 -0.00139 0.00000 -0.02025 -0.02100 0.35817 D42 -2.75412 -0.00121 0.00000 0.03079 0.03033 -2.72379 D43 -0.27927 0.00001 0.00000 0.38400 0.38389 0.10463 D44 2.87063 0.00019 0.00000 0.43505 0.43523 -2.97732 D45 -1.71073 0.00122 0.00000 0.10204 0.10237 -1.60836 D46 1.45545 0.00193 0.00000 0.12006 0.12036 1.57581 D47 -1.04091 -0.00012 0.00000 -0.30940 -0.30970 -1.35061 D48 2.12527 0.00059 0.00000 -0.29138 -0.29171 1.83356 D49 -0.20295 0.00004 0.00000 -0.09879 -0.09865 -0.30160 D50 2.95959 -0.00041 0.00000 -0.10613 -0.10597 2.85362 D51 2.93126 -0.00012 0.00000 -0.14417 -0.14433 2.78694 D52 -0.18938 -0.00057 0.00000 -0.15151 -0.15165 -0.34103 D53 3.13626 0.00011 0.00000 -0.01059 -0.01057 3.12569 D54 0.01486 -0.00031 0.00000 -0.01754 -0.01755 -0.00269 D55 3.14027 -0.00000 0.00000 -0.00555 -0.00554 3.13472 D56 -1.05568 -0.00004 0.00000 -0.00600 -0.00600 -1.06168 D57 1.05472 -0.00004 0.00000 -0.00632 -0.00632 1.04840 D58 3.09233 -0.00063 0.00000 -0.01747 -0.01750 3.07483 D59 -0.02510 0.00009 0.00000 0.00035 0.00038 -0.02472 D60 -3.10009 0.00011 0.00000 0.01370 0.01370 -3.08640 D61 -1.01232 0.00007 0.00000 0.01357 0.01357 -0.99876 D62 1.09950 0.00014 0.00000 0.01456 0.01456 1.11406 D63 3.02848 0.00028 0.00000 0.00982 0.00983 3.03831 D64 -0.08647 0.00034 0.00000 0.01834 0.01836 -0.06811 D65 0.00710 0.00004 0.00000 0.00125 0.00125 0.00835 D66 -3.10785 0.00010 0.00000 0.00977 0.00977 -3.09808 D67 -3.04926 -0.00030 0.00000 -0.01446 -0.01445 -3.06371 D68 0.12076 -0.00013 0.00000 -0.00050 -0.00050 0.12027 D69 -0.02563 -0.00007 0.00000 -0.00567 -0.00567 -0.03130 D70 -3.13879 0.00010 0.00000 0.00829 0.00828 -3.13051 D71 0.00885 0.00004 0.00000 0.00460 0.00460 0.01345 D72 -3.13498 0.00008 0.00000 0.00681 0.00681 -3.12817 D73 3.12351 -0.00003 0.00000 -0.00400 -0.00399 3.11952 D74 -0.02033 0.00002 0.00000 -0.00179 -0.00178 -0.02211 D75 -0.00665 -0.00009 0.00000 -0.00610 -0.00610 -0.01275 D76 -3.14100 0.00001 0.00000 -0.00092 -0.00092 3.14126 D77 3.13719 -0.00013 0.00000 -0.00832 -0.00832 3.12888 D78 0.00284 -0.00004 0.00000 -0.00314 -0.00314 -0.00030 D79 -0.01180 0.00006 0.00000 0.00170 0.00170 -0.01010 D80 3.13932 0.00004 0.00000 0.00205 0.00205 3.14137 D81 3.12256 -0.00004 0.00000 -0.00349 -0.00349 3.11907 D82 -0.00951 -0.00005 0.00000 -0.00313 -0.00313 -0.01264 D83 0.02816 0.00002 0.00000 0.00423 0.00423 0.03239 D84 3.14112 -0.00014 0.00000 -0.00984 -0.00984 3.13128 D85 -3.12293 0.00004 0.00000 0.00388 0.00388 -3.11905 D86 -0.00997 -0.00013 0.00000 -0.01019 -0.01019 -0.02016 D87 3.09209 0.00004 0.00000 -0.00014 -0.00014 3.09196 D88 -0.04264 0.00016 0.00000 0.00633 0.00634 -0.03630 D89 0.01352 0.00004 0.00000 0.00248 0.00248 0.01600 D90 -3.12121 0.00016 0.00000 0.00895 0.00895 -3.11226 D91 -3.11558 0.00005 0.00000 0.00148 0.00148 -3.11410 D92 0.02575 0.00009 0.00000 0.00345 0.00346 0.02921 D93 -0.02941 0.00001 0.00000 -0.00089 -0.00089 -0.03030 D94 3.11193 0.00005 0.00000 0.00109 0.00109 3.11301 D95 0.00564 -0.00006 0.00000 -0.00281 -0.00281 0.00282 D96 -3.13951 0.00003 0.00000 0.00264 0.00264 -3.13687 D97 3.14051 -0.00018 0.00000 -0.00913 -0.00913 3.13139 D98 -0.00463 -0.00009 0.00000 -0.00368 -0.00367 -0.00830 D99 -0.00951 0.00003 0.00000 0.00148 0.00148 -0.00803 D100 -3.14047 0.00004 0.00000 0.00377 0.00377 -3.13670 D101 3.13568 -0.00006 0.00000 -0.00405 -0.00404 3.13163 D102 0.00472 -0.00005 0.00000 -0.00176 -0.00175 0.00296 D103 -0.00612 0.00001 0.00000 0.00012 0.00012 -0.00600 D104 -3.12889 -0.00003 0.00000 -0.00010 -0.00010 -3.12899 D105 3.12485 -0.00000 0.00000 -0.00217 -0.00217 3.12268 D106 0.00207 -0.00004 0.00000 -0.00239 -0.00239 -0.00032 D107 0.02600 -0.00003 0.00000 -0.00042 -0.00042 0.02558 D108 -3.11534 -0.00008 0.00000 -0.00240 -0.00240 -3.11774 D109 -3.13427 0.00000 0.00000 -0.00021 -0.00021 -3.13449 D110 0.00757 -0.00004 0.00000 -0.00219 -0.00219 0.00538 Item Value Threshold Converged? Maximum Force 0.015480 0.000450 NO RMS Force 0.001270 0.000300 NO Maximum Displacement 0.447569 0.001800 NO RMS Displacement 0.083327 0.001200 NO Predicted change in Energy=-2.042785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.343550 -0.214811 -0.308395 2 6 0 0.247132 -0.639093 1.039502 3 6 0 1.211794 -0.665430 2.077505 4 6 0 2.399061 0.037777 2.292484 5 6 0 2.689516 -1.668063 -0.535979 6 6 0 1.501573 -1.574997 -0.945544 7 6 0 0.689456 -2.411308 -1.871590 8 8 0 -0.524509 -2.434391 -1.932236 9 8 0 1.483912 -3.175375 -2.647138 10 6 0 0.795843 -4.040306 -3.567715 11 1 0 1.581187 -4.569121 -4.108590 12 1 0 0.157058 -4.745807 -3.029839 13 1 0 0.179584 -3.457796 -4.257667 14 6 0 3.997771 -1.686707 0.000138 15 8 0 4.867776 -0.860237 -0.260212 16 8 0 4.205308 -2.767894 0.807836 17 6 0 5.538559 -2.897140 1.318181 18 1 0 5.542510 -3.828747 1.886099 19 1 0 6.268173 -2.942856 0.504957 20 1 0 5.795259 -2.056578 1.970826 21 1 0 3.121125 -0.471165 2.933213 22 6 0 2.772265 1.406258 1.962402 23 6 0 1.810710 2.433135 1.866723 24 6 0 2.201426 3.752733 1.671526 25 6 0 3.556457 4.074324 1.551584 26 6 0 4.522392 3.068537 1.643358 27 6 0 4.136693 1.750707 1.865826 28 1 0 4.887390 0.967942 1.927485 29 1 0 5.576759 3.313921 1.550514 30 1 0 3.858912 5.106836 1.398726 31 1 0 1.448573 4.533534 1.612530 32 1 0 0.760176 2.186156 1.980322 33 1 0 1.080459 -1.524786 2.737802 34 1 0 -0.560535 -1.355259 1.186035 35 1 0 -0.552570 -0.516048 -0.846683 36 6 0 0.828151 1.095305 -0.886462 37 6 0 2.149460 1.441801 -1.193972 38 6 0 2.440187 2.674574 -1.781100 39 6 0 1.424744 3.585470 -2.069791 40 6 0 0.102469 3.250371 -1.774302 41 6 0 -0.189807 2.013173 -1.203592 42 1 0 -1.225109 1.750335 -0.996797 43 1 0 -0.704318 3.942280 -2.002612 44 1 0 1.658630 4.541450 -2.531143 45 1 0 3.473441 2.916888 -2.013655 46 1 0 2.965079 0.758172 -0.994322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416382 0.000000 3 C 2.578647 1.417292 0.000000 4 C 3.324680 2.580487 1.396538 0.000000 5 C 2.768988 3.083206 3.165317 3.315790 0.000000 6 C 1.896597 2.527834 3.170190 3.727110 1.260005 7 C 2.718055 3.436692 4.349284 5.124478 2.517242 8 O 2.883907 3.556649 4.714020 5.701502 3.587025 9 O 3.941457 4.642593 5.356876 5.963364 2.860500 10 C 5.046002 5.752893 6.590243 7.317308 4.290099 11 H 5.910435 6.612691 7.324140 7.928819 4.733717 12 H 5.288757 5.782106 6.621699 7.499091 4.701614 13 H 5.112786 6.000804 6.999798 7.749167 4.832583 14 C 3.951582 4.030517 3.622172 3.283987 1.413966 15 O 4.570286 4.805050 4.343854 3.662955 2.339540 16 O 4.762077 4.500291 3.872149 3.652191 2.305015 17 C 6.068670 5.759830 4.927271 4.406751 3.614635 18 H 6.701158 6.239523 5.366406 4.999643 4.321411 19 H 6.573046 6.468849 5.764247 5.200910 3.938964 20 H 6.189353 5.801581 4.791119 4.002992 4.010070 21 H 4.276524 3.445893 2.101314 1.091298 3.695152 22 C 3.699060 3.378092 2.596192 1.456358 3.962349 23 C 3.727642 3.545088 3.162947 2.503032 4.833746 24 C 4.807619 4.848387 4.545806 3.771677 5.873359 25 C 5.672652 5.781882 5.314067 4.264061 6.171266 26 C 5.661487 5.691134 5.009097 3.757048 5.526693 27 C 4.793583 4.639250 3.799680 2.477002 4.421650 28 H 5.200437 4.990298 4.024974 2.681458 4.224670 29 H 6.579815 6.655252 5.930082 4.624004 6.124525 30 H 6.602421 6.796300 6.386472 5.350264 7.142117 31 H 5.240020 5.341150 5.225083 4.645169 6.679509 32 H 3.343119 3.021653 2.888762 2.720096 4.990905 33 H 3.396820 2.088806 1.091666 2.092515 3.650649 34 H 2.085980 1.089354 2.100413 3.453112 3.691343 35 H 1.087901 2.052403 3.418504 4.344331 3.454678 36 C 1.511755 2.656135 3.468785 3.700246 3.350182 37 C 2.605748 3.596857 4.002774 3.766824 3.224263 38 C 3.861773 4.872953 5.249134 4.852677 4.524488 39 C 4.325925 5.376002 5.942689 5.706563 5.617102 40 C 3.770211 4.802743 5.603616 5.668672 5.693615 41 C 2.459626 3.500985 4.461501 4.777758 4.720986 42 H 2.606988 3.467473 4.607141 5.185251 5.217479 43 H 4.609751 5.581101 6.445916 6.582094 6.719009 44 H 5.412215 6.448245 6.967848 6.640685 6.603141 45 H 4.744647 5.689977 5.889452 5.290218 4.880558 46 H 2.879167 3.670970 3.812711 3.412102 2.484478 6 7 8 9 10 6 C 0.000000 7 C 1.488795 0.000000 8 O 2.411873 1.215699 0.000000 9 O 2.336011 1.347752 2.256967 0.000000 10 C 3.667640 2.354101 2.645200 1.438403 0.000000 11 H 4.356143 3.233499 3.705071 2.021839 1.090393 12 H 4.025673 2.659863 2.648001 2.091233 1.093201 13 H 4.032710 2.654896 2.636425 2.091611 1.093219 14 C 2.671665 3.869542 4.974346 3.942549 5.340537 15 O 3.508829 4.739273 5.860918 4.744240 6.134578 16 O 3.436208 4.434827 5.476348 4.416886 5.691127 17 C 4.813499 5.824472 6.894936 5.678146 6.904503 18 H 5.424644 6.299324 7.302919 6.119587 7.233235 19 H 5.166766 6.087085 7.234569 5.734015 6.909229 20 H 5.212761 6.399939 7.437480 6.415997 7.720413 21 H 4.345820 5.723923 6.388857 6.413543 7.772243 22 C 4.354158 5.797534 6.386510 6.625638 8.009588 23 C 4.906070 6.220998 6.601374 7.206741 8.512843 24 C 5.976919 7.268777 7.661483 8.195387 9.495091 25 C 6.509456 7.874086 8.435322 8.630345 9.983758 26 C 6.114750 7.554797 8.278786 8.162546 9.569644 27 C 5.089987 6.570699 7.325785 7.188212 8.615131 28 H 5.117088 6.593554 7.467394 7.048257 8.486491 29 H 6.836590 8.268904 9.077340 8.745436 10.155692 30 H 7.463212 8.789932 9.337012 9.518648 10.849798 31 H 6.622741 7.806803 8.062902 8.807571 10.038511 32 H 4.822513 5.998241 6.189343 7.119213 8.339712 33 H 3.707681 4.710127 5.021211 5.646663 6.794732 34 H 2.973921 3.467966 3.299914 4.710181 5.625600 35 H 2.313147 2.486981 2.204371 3.802752 4.652163 36 C 2.754541 3.645003 3.922000 4.665695 5.793501 37 C 3.095568 4.175790 4.766551 4.885997 6.125392 38 C 4.431479 5.379539 5.908789 5.990525 7.140411 39 C 5.282068 6.044938 6.329078 6.785710 7.796906 40 C 5.092004 5.692857 5.721412 6.630267 7.539964 41 C 3.975213 4.560192 4.519266 5.639698 6.573065 42 H 4.300611 4.663699 4.344860 5.858757 6.650217 43 H 6.035205 6.505986 6.379594 7.474275 8.271741 44 H 6.320579 7.050897 7.333972 7.719675 8.687083 45 H 5.020573 6.013354 6.680301 6.440124 7.614931 46 H 2.754615 3.999207 4.821760 4.516465 5.861171 11 12 13 14 15 11 H 0.000000 12 H 1.795290 0.000000 13 H 1.794926 1.779619 0.000000 14 C 5.570443 5.769742 5.987004 0.000000 15 O 6.274352 6.705173 6.686262 1.227901 0.000000 16 O 5.856763 5.918464 6.507054 1.365435 2.284457 17 C 6.921428 7.161243 7.753905 2.361443 2.662752 18 H 7.223332 7.349185 8.163605 3.245213 3.724778 19 H 6.774761 7.286366 7.747172 2.643384 2.623719 20 H 7.812207 8.001744 8.502550 2.692839 2.696106 21 H 8.291661 7.913042 8.323544 3.293779 3.660619 22 C 8.601208 8.343241 8.310853 3.862483 3.803706 23 C 9.208074 8.845794 8.652849 5.023989 4.971499 24 C 10.151241 9.925092 9.551697 5.967235 5.667497 25 C 10.518955 10.504287 10.093736 5.982576 5.417754 26 C 10.003470 10.097469 9.811988 5.058433 4.379285 27 C 9.064463 9.055922 8.960156 3.913554 3.445511 28 H 8.833134 8.921772 8.944647 3.399008 2.851078 29 H 10.494399 10.738342 10.426918 5.468377 4.604887 30 H 11.364097 11.418865 10.903447 6.937402 6.275017 31 H 10.752075 10.455896 9.996544 6.913003 6.655138 32 H 9.131411 8.574238 8.432306 5.422381 5.583267 33 H 7.509447 6.670332 7.313323 4.003965 4.875806 34 H 6.553544 5.457503 5.882375 4.721691 5.639436 35 H 5.623198 4.812546 4.563414 4.774217 5.462834 36 C 6.560099 6.258036 5.702315 4.309540 4.531545 37 C 6.704410 6.754743 6.105136 3.824881 3.682462 38 C 7.656776 7.863465 6.989254 4.961819 4.549854 39 C 8.407052 8.481679 7.479627 6.221006 5.907059 40 C 8.293369 8.094332 7.153499 6.534275 6.472844 41 C 7.409590 7.009943 6.276569 5.716107 5.892842 42 H 7.582485 6.945754 6.303258 6.331320 6.669399 43 H 9.061050 8.790905 7.786378 7.603035 7.559653 44 H 9.246450 9.421070 8.316033 7.118209 6.680866 45 H 8.000607 8.411178 7.518090 5.052065 4.391515 46 H 6.324071 6.505543 6.015214 2.834225 2.603540 16 17 18 19 20 16 O 0.000000 17 C 1.433428 0.000000 18 H 2.018952 1.091072 0.000000 19 H 2.092310 1.093508 1.794141 0.000000 20 H 2.094388 1.094708 1.792106 1.777051 0.000000 21 H 3.311744 3.786512 4.270002 4.680769 3.254338 22 C 4.561818 5.156223 5.923290 5.767176 4.596716 23 C 5.822889 6.527602 7.289573 7.115101 6.003748 24 C 6.876051 7.448632 8.287806 7.920242 6.837639 25 C 6.913040 7.251518 8.155663 7.595371 6.540334 26 C 5.904453 6.060333 6.976539 6.362434 5.290958 27 C 4.641315 4.885450 5.753872 5.331483 4.154189 28 H 3.959207 3.966627 4.841397 4.384575 3.158137 29 H 6.278608 6.215522 7.150630 6.381106 5.391351 30 H 7.904461 8.178711 9.105859 8.449906 7.442529 31 H 7.845888 8.487021 9.314660 8.963909 7.902634 32 H 6.147053 7.007943 7.684963 7.669518 6.584295 33 H 3.877470 4.875791 5.093480 5.823135 4.806287 34 H 4.985162 6.292362 6.622340 7.043834 6.442350 35 H 5.517757 6.888983 7.456009 7.364704 7.113826 36 C 5.403715 6.556524 7.359250 6.916403 6.539925 37 C 5.094632 6.051720 6.984146 6.251030 5.962085 38 C 6.280024 7.088684 8.084920 7.171824 6.907768 39 C 7.508495 8.392023 9.358187 8.526850 8.201262 40 C 7.727887 8.769630 9.649170 9.031445 8.636988 41 C 6.798638 7.955167 8.748353 8.317865 7.903216 42 H 7.291126 8.526743 9.232438 8.968310 8.519680 43 H 8.776644 9.837624 10.702047 10.114774 9.696340 44 H 8.429760 9.230589 10.230188 9.299497 8.995188 45 H 6.388520 7.012044 8.061806 6.963515 6.782499 46 H 4.149588 5.033068 5.998316 5.182266 4.972408 21 22 23 24 25 21 H 0.000000 22 C 2.142170 0.000000 23 C 3.359991 1.410042 0.000000 24 C 4.503222 2.432367 1.390000 0.000000 25 C 4.770732 2.811104 2.416702 1.397825 0.000000 26 C 4.019548 2.434728 2.794073 2.419876 1.397519 27 C 2.665972 1.410545 2.424027 2.791257 2.415496 28 H 2.490424 2.160345 3.408290 3.877496 3.400337 29 H 4.718990 3.416725 3.880580 3.405887 2.158665 30 H 5.832072 3.897795 3.400416 2.157609 1.086703 31 H 5.439544 3.413857 2.146493 1.086240 2.158185 32 H 3.680140 2.158023 1.085138 2.150981 3.401204 33 H 2.304912 3.471955 4.117909 5.499610 6.236002 34 H 4.169997 4.397304 4.520848 5.827153 6.823755 35 H 5.271211 4.758230 4.652455 5.669953 6.611150 36 C 4.722443 3.462990 3.214846 3.935875 4.718292 37 C 4.651583 3.217429 3.235019 3.681602 4.055601 38 C 5.708248 3.966447 3.709602 3.624922 3.783138 39 C 6.660633 4.777380 4.119828 3.824744 4.230547 40 C 6.717351 4.948891 4.104025 4.065922 4.865228 41 C 5.852124 4.377869 3.688532 4.124363 5.086633 42 H 6.266561 4.985404 4.228730 4.782331 5.895638 43 H 7.646887 5.851442 4.855372 4.688131 5.550131 44 H 7.558068 5.591204 4.879483 4.310352 4.526435 45 H 6.006208 4.310763 4.249239 3.987132 3.749330 46 H 4.118391 3.033053 3.510505 4.081336 4.222349 26 27 28 29 30 26 C 0.000000 27 C 1.391018 0.000000 28 H 2.150919 1.086309 0.000000 29 H 1.086519 2.148685 2.474056 0.000000 30 H 2.157478 3.399844 4.297417 2.487685 0.000000 31 H 3.405220 3.877405 4.963678 4.305022 2.486789 32 H 3.878970 3.406405 4.303572 4.965487 4.297766 33 H 5.843229 4.563964 4.622016 6.711144 7.313777 34 H 6.753907 5.672134 5.968827 7.720134 7.831693 35 H 6.693638 5.872400 6.284218 7.614715 7.491319 36 C 4.892959 4.353285 4.940844 5.780172 5.522678 37 C 4.040733 3.661542 4.179031 4.773198 4.803831 38 C 4.027120 4.126952 4.759726 4.620227 4.247349 39 C 4.863139 5.119580 5.900812 5.515394 4.502260 40 C 5.590097 5.636887 6.465924 6.405177 5.255991 41 C 5.605688 5.311198 6.055913 6.521528 5.721445 42 H 6.460793 6.078120 6.821012 7.429603 6.546137 43 H 6.432342 6.572914 7.453828 7.243719 5.809334 44 H 5.272292 5.767355 6.563095 5.789516 4.539249 45 H 3.807498 4.104906 4.618466 4.157509 4.072936 46 H 3.836713 3.246267 3.503746 4.452967 5.043460 31 32 33 34 35 31 H 0.000000 32 H 2.473731 0.000000 33 H 6.172923 3.800979 0.000000 34 H 6.236689 3.862226 2.264858 0.000000 35 H 5.962431 4.125186 4.066063 2.199154 0.000000 36 C 4.295498 3.068065 4.479266 3.496993 2.122365 37 C 4.233971 3.544054 5.040065 4.564214 3.354810 38 C 3.994465 4.148407 6.316958 5.835047 4.473231 39 C 3.802483 4.336259 7.024684 6.241196 4.714680 40 C 3.863824 3.957566 6.642113 5.514979 3.933887 41 C 4.119108 3.327115 5.446587 4.146576 2.579911 42 H 4.658687 3.604793 5.476247 3.853716 2.368825 43 H 4.248974 4.592655 7.452903 6.184825 4.608242 44 H 4.149002 5.167973 8.055761 7.315278 5.771057 45 H 4.456776 4.883404 6.930453 6.690458 5.418085 46 H 4.832062 3.968531 4.763658 4.653010 3.744234 36 37 38 39 40 36 C 0.000000 37 C 1.400171 0.000000 38 C 2.427576 1.396055 0.000000 39 C 2.820835 2.426435 1.394345 0.000000 40 C 2.441144 2.792469 2.407595 1.395713 0.000000 41 C 1.406873 2.408055 2.772695 2.414372 1.393483 42 H 2.158035 3.394376 3.860537 3.397169 2.148741 43 H 3.420457 3.879477 3.397655 2.159799 1.087092 44 H 3.907760 3.411270 2.158385 1.086944 2.159012 45 H 3.403864 2.144921 1.086468 2.155763 3.395874 46 H 2.166045 1.082794 2.137084 3.394537 3.874785 41 42 43 44 45 41 C 0.000000 42 H 1.087979 0.000000 43 H 2.150491 2.467289 0.000000 44 H 3.401661 4.296568 2.494368 0.000000 45 H 3.859053 4.946840 4.301770 2.490088 0.000000 46 H 3.401783 4.306050 4.961821 4.287403 2.440805 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.640985 1.328004 1.112560 2 6 0 -0.530489 0.493614 2.251735 3 6 0 -0.007240 -0.815340 2.398586 4 6 0 0.903193 -1.566458 1.652094 5 6 0 -1.680582 -0.822403 -0.288254 6 6 0 -1.939458 0.326500 0.159649 7 6 0 -3.182128 1.146408 0.165226 8 8 0 -3.418329 2.077823 0.909940 9 8 0 -4.047512 0.709574 -0.771108 10 6 0 -5.294553 1.423483 -0.836114 11 1 0 -5.857787 0.947704 -1.639457 12 1 0 -5.834085 1.344138 0.111355 13 1 0 -5.123525 2.479729 -1.060216 14 6 0 -1.286736 -2.104768 -0.735164 15 8 0 -0.494876 -2.309066 -1.651113 16 8 0 -1.932123 -3.102509 -0.062556 17 6 0 -1.644910 -4.429230 -0.523029 18 1 0 -2.277357 -5.086951 0.075179 19 1 0 -1.880253 -4.536246 -1.585536 20 1 0 -0.590193 -4.680475 -0.371924 21 1 0 0.797238 -2.647511 1.757116 22 6 0 2.083855 -1.164612 0.900073 23 6 0 2.831097 -0.021399 1.250660 24 6 0 4.021259 0.274351 0.596331 25 6 0 4.483160 -0.553303 -0.431070 26 6 0 3.754346 -1.689960 -0.791487 27 6 0 2.576956 -2.004039 -0.120638 28 1 0 2.005869 -2.882417 -0.407657 29 1 0 4.109521 -2.335997 -1.589616 30 1 0 5.413831 -0.319393 -0.941032 31 1 0 4.591227 1.152140 0.887091 32 1 0 2.482964 0.609613 2.061926 33 1 0 -0.560135 -1.397490 3.138277 34 1 0 -1.255233 0.754922 3.021902 35 1 0 -1.261938 2.188070 1.353873 36 6 0 0.409847 1.764015 0.117045 37 6 0 0.817804 1.075275 -1.031731 38 6 0 1.764029 1.632988 -1.893465 39 6 0 2.323678 2.882134 -1.627710 40 6 0 1.921385 3.582438 -0.489400 41 6 0 0.964641 3.033443 0.362092 42 1 0 0.639894 3.595307 1.235333 43 1 0 2.337448 4.562783 -0.271259 44 1 0 3.056484 3.311708 -2.305877 45 1 0 2.059955 1.079595 -2.780368 46 1 0 0.399789 0.107342 -1.278335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2695386 0.1817446 0.1348711 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2299.0164064261 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.76D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999909 -0.000018 0.000733 0.013450 Ang= -1.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12281152 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.001223233 0.000578352 -0.003636844 2 6 0.002360139 0.000055515 0.004687003 3 6 0.011133563 0.005897411 0.001274313 4 6 -0.013410797 -0.006050258 -0.003929915 5 6 0.003219411 -0.003108197 0.003754620 6 6 -0.003441236 0.001597881 -0.002545375 7 6 -0.000685158 -0.000049636 -0.001482993 8 8 0.000240717 -0.000138253 0.000574515 9 8 0.000619109 -0.000195855 0.000060259 10 6 -0.000350710 0.000493483 0.000504070 11 1 0.000141392 0.000222644 0.000263334 12 1 -0.000009486 -0.000019357 0.000168952 13 1 0.000006775 0.000238440 0.000073907 14 6 0.001393747 0.001245209 -0.001522983 15 8 0.000445947 -0.000111297 0.000244782 16 8 -0.000755355 0.000179421 -0.000088656 17 6 -0.000334310 0.000653298 -0.000255776 18 1 -0.000197891 0.000028567 -0.000100670 19 1 -0.000144570 0.000060802 -0.000224891 20 1 -0.000168014 0.000156600 0.000037576 21 1 -0.001012328 -0.000348763 -0.000327938 22 6 -0.001043432 -0.001686263 0.000781082 23 6 -0.000524489 -0.000139260 0.000249787 24 6 -0.000047586 0.000159320 0.000041420 25 6 -0.000096430 0.000168389 0.000166729 26 6 -0.000079752 0.000004432 0.000000437 27 6 0.000472280 -0.000713819 -0.000454431 28 1 -0.000103353 0.000063959 0.000099085 29 1 -0.000014534 -0.000016991 0.000032627 30 1 0.000006114 0.000034738 -0.000054577 31 1 0.000034642 -0.000032929 -0.000078481 32 1 0.000082705 -0.000068678 -0.000165708 33 1 0.000743383 0.001042405 0.000827371 34 1 0.000295238 -0.000087051 0.000873602 35 1 -0.000737844 -0.000248042 0.000125145 36 6 0.000283104 0.000091481 0.000161562 37 6 -0.000224832 0.000361891 -0.000388102 38 6 0.000090487 -0.000137620 -0.000343201 39 6 0.000132794 -0.000011780 -0.000138010 40 6 -0.000051751 0.000050410 -0.000071030 41 6 0.000034964 0.000172704 0.000090780 42 1 0.000187329 0.000088971 0.000050221 43 1 -0.000000099 -0.000002131 -0.000006128 44 1 0.000026260 0.000035370 0.000078918 45 1 0.000022689 0.000084497 0.000083063 46 1 0.000237936 -0.000600012 0.000510550 ------------------------------------------------------------------- Cartesian Forces: Max 0.013410797 RMS 0.001930279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016640423 RMS 0.001300653 Search for a saddle point. Step number 50 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02151 -0.00140 0.00251 0.00444 0.01152 Eigenvalues --- 0.01191 0.01233 0.01393 0.01500 0.01702 Eigenvalues --- 0.01785 0.01803 0.01849 0.01910 0.02005 Eigenvalues --- 0.02116 0.02125 0.02131 0.02135 0.02139 Eigenvalues --- 0.02151 0.02151 0.02153 0.02159 0.02164 Eigenvalues --- 0.02165 0.02191 0.02201 0.02300 0.02312 Eigenvalues --- 0.02407 0.02512 0.03059 0.03640 0.04374 Eigenvalues --- 0.04758 0.05387 0.05566 0.06663 0.06883 Eigenvalues --- 0.07120 0.07823 0.08418 0.09645 0.10164 Eigenvalues --- 0.10173 0.10637 0.10644 0.13841 0.15588 Eigenvalues --- 0.15956 0.15992 0.15995 0.15998 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16004 Eigenvalues --- 0.16008 0.16012 0.16019 0.16025 0.16049 Eigenvalues --- 0.16054 0.16120 0.18272 0.20504 0.22000 Eigenvalues --- 0.22009 0.22016 0.22031 0.22392 0.23521 Eigenvalues --- 0.23806 0.24829 0.24907 0.25031 0.25072 Eigenvalues --- 0.25148 0.26043 0.28923 0.29779 0.31504 Eigenvalues --- 0.31910 0.32930 0.34420 0.34436 0.34444 Eigenvalues --- 0.34451 0.34453 0.34480 0.34754 0.34757 Eigenvalues --- 0.34778 0.34779 0.34890 0.34992 0.35149 Eigenvalues --- 0.35153 0.35175 0.35178 0.35182 0.35188 Eigenvalues --- 0.35210 0.35467 0.35918 0.36463 0.37419 Eigenvalues --- 0.38009 0.39808 0.40113 0.41600 0.41761 Eigenvalues --- 0.42030 0.42110 0.45031 0.45344 0.45725 Eigenvalues --- 0.45937 0.46395 0.46414 0.46470 0.46736 Eigenvalues --- 0.47703 0.54770 0.55244 0.60558 0.64764 Eigenvalues --- 0.96872 0.97832 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D5 D14 1 0.58689 0.43213 -0.21745 0.19678 -0.19162 D6 D52 D25 D51 A21 1 0.16280 -0.16076 -0.15309 -0.14845 0.14658 RFO step: Lambda0=4.407494454D-06 Lambda=-2.21119732D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12695628 RMS(Int)= 0.03340633 Iteration 2 RMS(Cart)= 0.03409093 RMS(Int)= 0.00859504 Iteration 3 RMS(Cart)= 0.01227715 RMS(Int)= 0.00347260 Iteration 4 RMS(Cart)= 0.00185975 RMS(Int)= 0.00346346 Iteration 5 RMS(Cart)= 0.00003146 RMS(Int)= 0.00346345 Iteration 6 RMS(Cart)= 0.00000204 RMS(Int)= 0.00346345 Iteration 7 RMS(Cart)= 0.00000003 RMS(Int)= 0.00346345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67657 0.00387 0.00000 0.00763 0.00543 2.68201 R2 3.58405 -0.00083 0.00000 -0.00202 -0.00076 3.58329 R3 2.05583 0.00061 0.00000 0.00210 0.00210 2.05793 R4 2.85680 0.00034 0.00000 0.00101 0.00101 2.85781 R5 2.67829 -0.00295 0.00000 -0.01883 -0.02126 2.65704 R6 2.05858 -0.00004 0.00000 -0.00040 -0.00040 2.05818 R7 2.63907 -0.01664 0.00000 -0.06740 -0.06813 2.57095 R8 2.06295 -0.00041 0.00000 -0.00136 -0.00136 2.06158 R9 6.26593 -0.00030 0.00000 0.02565 0.02643 6.29237 R10 2.06225 -0.00070 0.00000 -0.00261 -0.00261 2.05965 R11 2.75212 -0.00257 0.00000 -0.00746 -0.00746 2.74466 R12 2.38106 0.00280 0.00000 0.01656 0.01857 2.39963 R13 2.67201 -0.00053 0.00000 -0.00230 -0.00230 2.66971 R14 2.81341 -0.00039 0.00000 -0.00405 -0.00405 2.80936 R15 2.29734 -0.00027 0.00000 0.00009 0.00009 2.29742 R16 2.54688 -0.00079 0.00000 -0.00135 -0.00135 2.54553 R17 2.71819 -0.00111 0.00000 -0.00349 -0.00349 2.71469 R18 2.06054 -0.00014 0.00000 -0.00046 -0.00046 2.06009 R19 2.06585 0.00010 0.00000 0.00023 0.00023 2.06608 R20 2.06589 0.00008 0.00000 0.00004 0.00004 2.06593 R21 2.32040 0.00019 0.00000 0.00108 0.00108 2.32148 R22 2.58030 -0.00147 0.00000 -0.00291 -0.00291 2.57738 R23 2.70879 -0.00106 0.00000 -0.00374 -0.00374 2.70505 R24 2.06183 -0.00008 0.00000 -0.00033 -0.00033 2.06150 R25 2.06643 0.00007 0.00000 0.00012 0.00012 2.06655 R26 2.06870 0.00010 0.00000 0.00057 0.00057 2.06927 R27 2.66459 0.00014 0.00000 0.00069 0.00069 2.66529 R28 2.66554 0.00001 0.00000 -0.00022 -0.00022 2.66532 R29 2.62672 0.00009 0.00000 0.00044 0.00044 2.62716 R30 2.05061 -0.00008 0.00000 -0.00030 -0.00030 2.05032 R31 2.64151 0.00007 0.00000 0.00017 0.00017 2.64168 R32 2.05270 -0.00004 0.00000 -0.00001 -0.00001 2.05268 R33 2.64093 0.00031 0.00000 0.00061 0.00061 2.64153 R34 2.05357 0.00004 0.00000 0.00017 0.00017 2.05374 R35 2.62864 0.00014 0.00000 0.00089 0.00089 2.62954 R36 2.05322 -0.00002 0.00000 0.00001 0.00001 2.05323 R37 2.05283 -0.00011 0.00000 -0.00040 -0.00040 2.05243 R38 2.64594 -0.00000 0.00000 0.00149 0.00149 2.64743 R39 2.65860 -0.00001 0.00000 -0.00003 -0.00003 2.65857 R40 2.63816 0.00000 0.00000 -0.00028 -0.00027 2.63789 R41 2.04618 0.00065 0.00000 0.00179 0.00179 2.04797 R42 2.63493 -0.00000 0.00000 0.00022 0.00022 2.63515 R43 2.05313 0.00002 0.00000 0.00003 0.00003 2.05316 R44 2.63752 0.00025 0.00000 0.00033 0.00033 2.63784 R45 2.05403 0.00000 0.00000 0.00006 0.00006 2.05408 R46 2.63330 0.00022 0.00000 0.00079 0.00079 2.63409 R47 2.05431 0.00000 0.00000 -0.00002 -0.00002 2.05428 R48 2.05598 -0.00019 0.00000 -0.00013 -0.00013 2.05586 A1 1.71776 0.00138 0.00000 0.00285 0.00279 1.72055 A2 1.90906 -0.00017 0.00000 -0.01886 -0.02043 1.88863 A3 2.27223 -0.00036 0.00000 0.02065 0.02260 2.29483 A4 1.70938 -0.00028 0.00000 0.01301 0.01479 1.72416 A5 1.87269 -0.00135 0.00000 -0.02414 -0.02593 1.84676 A6 1.89105 0.00070 0.00000 0.00439 0.00442 1.89547 A7 2.28658 0.00041 0.00000 -0.00019 0.00234 2.28891 A8 1.95564 0.00038 0.00000 0.00350 0.00258 1.95822 A9 1.97567 -0.00065 0.00000 -0.00319 -0.00513 1.97054 A10 2.32133 -0.00089 0.00000 -0.02486 -0.01704 2.30429 A11 1.95598 0.00168 0.00000 0.02212 0.01800 1.97398 A12 1.98838 -0.00065 0.00000 0.00637 0.00239 1.99077 A13 1.24940 0.00274 0.00000 0.02308 0.02266 1.27206 A14 2.00210 -0.00053 0.00000 -0.00542 -0.00931 1.99279 A15 2.28646 -0.00067 0.00000 0.00218 0.00594 2.29241 A16 1.77517 -0.00049 0.00000 0.00391 0.00537 1.78054 A17 1.84173 -0.00180 0.00000 -0.00034 -0.00147 1.84026 A18 1.98421 0.00108 0.00000 -0.00108 -0.00131 1.98290 A19 1.72813 -0.00218 0.00000 -0.04373 -0.04100 1.68713 A20 1.33296 0.00050 0.00000 -0.09309 -0.09360 1.23936 A21 3.05839 -0.00176 0.00000 -0.13494 -0.13202 2.92637 A22 2.11698 -0.00167 0.00000 0.01021 0.00742 2.12441 A23 1.85330 0.00050 0.00000 -0.01239 -0.01156 1.84174 A24 2.31174 0.00118 0.00000 -0.00010 0.00092 2.31266 A25 2.19741 -0.00021 0.00000 -0.00769 -0.00769 2.18972 A26 1.93354 -0.00030 0.00000 -0.00346 -0.00346 1.93008 A27 2.15215 0.00051 0.00000 0.01112 0.01112 2.16327 A28 2.01219 -0.00197 0.00000 -0.00661 -0.00661 2.00559 A29 1.83854 -0.00045 0.00000 -0.00525 -0.00526 1.83328 A30 1.93123 -0.00007 0.00000 -0.00076 -0.00077 1.93047 A31 1.93175 -0.00024 0.00000 -0.00108 -0.00108 1.93067 A32 1.93043 0.00023 0.00000 0.00191 0.00191 1.93234 A33 1.92982 0.00030 0.00000 0.00279 0.00278 1.93261 A34 1.90181 0.00022 0.00000 0.00221 0.00221 1.90402 A35 2.17280 0.00111 0.00000 0.00378 0.00377 2.17657 A36 1.95558 -0.00108 0.00000 -0.00426 -0.00427 1.95131 A37 2.15398 -0.00001 0.00000 0.00061 0.00061 2.15460 A38 2.00796 -0.00221 0.00000 -0.01061 -0.01061 1.99735 A39 1.83970 -0.00020 0.00000 -0.00217 -0.00217 1.83753 A40 1.93862 -0.00030 0.00000 -0.00255 -0.00255 1.93607 A41 1.94028 -0.00021 0.00000 -0.00110 -0.00110 1.93917 A42 1.92728 0.00025 0.00000 0.00233 0.00233 1.92961 A43 1.92245 0.00022 0.00000 0.00127 0.00127 1.92372 A44 1.89549 0.00024 0.00000 0.00215 0.00215 1.89764 A45 2.12345 -0.00043 0.00000 -0.00271 -0.00271 2.12074 A46 2.08617 0.00000 0.00000 0.00028 0.00028 2.08645 A47 2.06821 0.00043 0.00000 0.00221 0.00220 2.07041 A48 2.10507 -0.00014 0.00000 -0.00076 -0.00076 2.10431 A49 2.07983 0.00000 0.00000 -0.00016 -0.00015 2.07967 A50 2.09775 0.00014 0.00000 0.00094 0.00095 2.09870 A51 2.09780 -0.00008 0.00000 -0.00037 -0.00037 2.09743 A52 2.08887 0.00005 0.00000 0.00037 0.00038 2.08925 A53 2.09651 0.00003 0.00000 -0.00000 -0.00000 2.09651 A54 2.09302 0.00006 0.00000 0.00030 0.00029 2.09331 A55 2.09493 -0.00004 0.00000 -0.00008 -0.00008 2.09486 A56 2.09517 -0.00003 0.00000 -0.00018 -0.00018 2.09499 A57 2.09518 0.00014 0.00000 0.00103 0.00103 2.09621 A58 2.09737 -0.00005 0.00000 -0.00050 -0.00050 2.09687 A59 2.09059 -0.00009 0.00000 -0.00052 -0.00052 2.09007 A60 2.10657 -0.00040 0.00000 -0.00217 -0.00218 2.10439 A61 2.08129 0.00016 0.00000 0.00063 0.00063 2.08192 A62 2.09454 0.00025 0.00000 0.00173 0.00173 2.09627 A63 2.21547 -0.00162 0.00000 -0.00163 -0.00165 2.21383 A64 2.00386 0.00162 0.00000 0.00194 0.00193 2.00579 A65 2.06218 -0.00000 0.00000 -0.00074 -0.00074 2.06144 A66 2.10297 0.00024 0.00000 0.00065 0.00065 2.10362 A67 2.11075 -0.00056 0.00000 -0.00223 -0.00224 2.10851 A68 2.06939 0.00032 0.00000 0.00164 0.00163 2.07103 A69 2.10864 -0.00017 0.00000 -0.00019 -0.00019 2.10845 A70 2.07717 0.00012 0.00000 0.00039 0.00039 2.07756 A71 2.09737 0.00005 0.00000 -0.00019 -0.00020 2.09717 A72 2.08204 0.00001 0.00000 -0.00000 -0.00000 2.08203 A73 2.10104 -0.00002 0.00000 -0.00004 -0.00005 2.10099 A74 2.10004 0.00001 0.00000 0.00008 0.00008 2.10011 A75 2.09276 0.00007 0.00000 0.00011 0.00011 2.09286 A76 2.10113 -0.00004 0.00000 -0.00004 -0.00004 2.10110 A77 2.08914 -0.00004 0.00000 -0.00006 -0.00006 2.08909 A78 2.11742 -0.00015 0.00000 0.00021 0.00021 2.11763 A79 2.08067 0.00008 0.00000 0.00002 0.00001 2.08069 A80 2.08509 0.00007 0.00000 -0.00022 -0.00022 2.08487 D1 1.18778 0.00073 0.00000 -0.00103 -0.00472 1.18306 D2 -1.53963 0.00047 0.00000 -0.00086 -0.00289 -1.54252 D3 2.96004 0.00093 0.00000 0.00997 0.00773 2.96777 D4 0.23264 0.00066 0.00000 0.01014 0.00955 0.24219 D5 -0.92812 0.00148 0.00000 0.01741 0.01534 -0.91278 D6 2.62766 0.00122 0.00000 0.01758 0.01716 2.64483 D7 -1.15253 0.00028 0.00000 -0.04071 -0.04398 -1.19651 D8 1.94325 0.00049 0.00000 -0.08530 -0.08693 1.85632 D9 -3.09091 0.00023 0.00000 -0.02459 -0.02664 -3.11755 D10 0.00487 0.00044 0.00000 -0.06919 -0.06959 -0.06472 D11 1.23563 -0.00004 0.00000 -0.02777 -0.02978 1.20585 D12 -1.95178 0.00017 0.00000 -0.07237 -0.07274 -2.02451 D13 1.50455 0.00010 0.00000 -0.02500 -0.02533 1.47922 D14 -1.70080 0.00001 0.00000 -0.03324 -0.03357 -1.73437 D15 -0.54856 -0.00022 0.00000 -0.01881 -0.01808 -0.56664 D16 2.52928 -0.00032 0.00000 -0.02705 -0.02632 2.50296 D17 -2.37795 0.00038 0.00000 -0.02505 -0.02546 -2.40341 D18 0.69989 0.00029 0.00000 -0.03329 -0.03369 0.66619 D19 0.39305 0.00122 0.00000 0.01884 0.01820 0.41125 D20 -2.53128 0.00036 0.00000 -0.00561 -0.00460 -2.53588 D21 3.11677 0.00168 0.00000 0.01991 0.01780 3.13457 D22 0.19244 0.00082 0.00000 -0.00455 -0.00500 0.18744 D23 -1.05852 -0.00004 0.00000 -0.00809 -0.00429 -1.06281 D24 -2.71165 -0.00082 0.00000 -0.02417 -0.02267 -2.73432 D25 0.59669 0.00001 0.00000 0.01038 0.01152 0.60822 D26 1.86276 0.00105 0.00000 0.01810 0.02012 1.88288 D27 0.20962 0.00026 0.00000 0.00201 0.00174 0.21136 D28 -2.76522 0.00110 0.00000 0.03656 0.03593 -2.72929 D29 0.61593 0.00042 0.00000 -0.00379 -0.01744 0.59849 D30 -2.54711 -0.00012 0.00000 -0.01427 0.01131 -2.53580 D31 2.57758 0.00023 0.00000 -0.00859 -0.02648 2.55110 D32 -0.58546 -0.00031 0.00000 -0.01907 0.00228 -0.58319 D33 -1.63030 0.00052 0.00000 -0.00823 -0.02619 -1.65648 D34 1.48984 -0.00002 0.00000 -0.01871 0.00257 1.49241 D35 0.48609 -0.00099 0.00000 -0.01144 -0.01115 0.47494 D36 -2.76826 -0.00093 0.00000 -0.01364 -0.01334 -2.78160 D37 1.86273 0.00107 0.00000 0.01922 0.01858 1.88131 D38 -1.39162 0.00113 0.00000 0.01702 0.01639 -1.37523 D39 -2.49010 -0.00004 0.00000 0.02316 0.02350 -2.46660 D40 0.53874 0.00002 0.00000 0.02097 0.02131 0.56005 D41 0.35817 0.00127 0.00000 0.03313 0.04126 0.39943 D42 -2.72379 0.00105 0.00000 0.09143 0.09775 -2.62604 D43 0.10463 0.00021 0.00000 0.33169 0.32713 0.43176 D44 -2.97732 -0.00001 0.00000 0.38999 0.38362 -2.59371 D45 -1.60836 -0.00057 0.00000 -0.01738 -0.01950 -1.62786 D46 1.57581 -0.00115 0.00000 -0.02054 -0.02267 1.55315 D47 -1.35061 0.00057 0.00000 -0.31334 -0.31122 -1.66182 D48 1.83356 -0.00001 0.00000 -0.31651 -0.31438 1.51918 D49 -0.30160 -0.00041 0.00000 -0.08891 -0.08986 -0.39146 D50 2.85362 0.00003 0.00000 -0.08597 -0.08694 2.76668 D51 2.78694 -0.00027 0.00000 -0.14024 -0.13927 2.64766 D52 -0.34103 0.00016 0.00000 -0.13731 -0.13635 -0.47738 D53 3.12569 -0.00019 0.00000 -0.00606 -0.00608 3.11961 D54 -0.00269 0.00024 0.00000 -0.00305 -0.00304 -0.00573 D55 3.13472 -0.00002 0.00000 -0.00794 -0.00794 3.12678 D56 -1.06168 -0.00005 0.00000 -0.00916 -0.00915 -1.07084 D57 1.04840 0.00002 0.00000 -0.00760 -0.00760 1.04079 D58 3.07483 0.00063 0.00000 0.02282 0.02281 3.09765 D59 -0.02472 0.00002 0.00000 0.01960 0.01960 -0.00512 D60 -3.08640 0.00005 0.00000 0.02350 0.02350 -3.06290 D61 -0.99876 0.00006 0.00000 0.02363 0.02363 -0.97513 D62 1.11406 0.00002 0.00000 0.02387 0.02387 1.13792 D63 3.03831 -0.00003 0.00000 -0.00656 -0.00657 3.03175 D64 -0.06811 -0.00010 0.00000 -0.00760 -0.00760 -0.07572 D65 0.00835 -0.00006 0.00000 -0.00427 -0.00427 0.00407 D66 -3.09808 -0.00013 0.00000 -0.00531 -0.00531 -3.10339 D67 -3.06371 0.00010 0.00000 0.01103 0.01103 -3.05267 D68 0.12027 -0.00003 0.00000 0.00577 0.00577 0.12604 D69 -0.03130 0.00010 0.00000 0.00859 0.00859 -0.02271 D70 -3.13051 -0.00002 0.00000 0.00333 0.00333 -3.12718 D71 0.01345 -0.00001 0.00000 -0.00238 -0.00239 0.01106 D72 -3.12817 -0.00005 0.00000 -0.00118 -0.00118 -3.12935 D73 3.11952 0.00005 0.00000 -0.00136 -0.00136 3.11816 D74 -0.02211 0.00002 0.00000 -0.00015 -0.00015 -0.02226 D75 -0.01275 0.00006 0.00000 0.00492 0.00492 -0.00783 D76 3.14126 -0.00001 0.00000 0.00088 0.00088 -3.14104 D77 3.12888 0.00010 0.00000 0.00371 0.00371 3.13258 D78 -0.00030 0.00002 0.00000 -0.00033 -0.00033 -0.00063 D79 -0.01010 -0.00003 0.00000 -0.00067 -0.00066 -0.01076 D80 3.14137 -0.00002 0.00000 -0.00186 -0.00186 3.13951 D81 3.11907 0.00004 0.00000 0.00337 0.00338 3.12245 D82 -0.01264 0.00005 0.00000 0.00218 0.00218 -0.01046 D83 0.03239 -0.00006 0.00000 -0.00620 -0.00620 0.02619 D84 3.13128 0.00007 0.00000 -0.00092 -0.00092 3.13036 D85 -3.11905 -0.00007 0.00000 -0.00501 -0.00500 -3.12405 D86 -0.02016 0.00005 0.00000 0.00027 0.00027 -0.01988 D87 3.09196 -0.00014 0.00000 -0.01014 -0.01013 3.08182 D88 -0.03630 -0.00019 0.00000 -0.01517 -0.01516 -0.05146 D89 0.01600 -0.00010 0.00000 -0.00174 -0.00174 0.01425 D90 -3.11226 -0.00015 0.00000 -0.00677 -0.00677 -3.11903 D91 -3.11410 0.00023 0.00000 0.00907 0.00908 -3.10503 D92 0.02921 0.00019 0.00000 0.00756 0.00757 0.03677 D93 -0.03030 0.00007 0.00000 0.00156 0.00156 -0.02874 D94 3.11301 0.00004 0.00000 0.00005 0.00005 3.11306 D95 0.00282 0.00007 0.00000 0.00114 0.00114 0.00396 D96 -3.13687 -0.00005 0.00000 -0.00467 -0.00467 -3.14154 D97 3.13139 0.00011 0.00000 0.00602 0.00603 3.13742 D98 -0.00830 -0.00001 0.00000 0.00021 0.00022 -0.00808 D99 -0.00803 -0.00000 0.00000 -0.00028 -0.00028 -0.00831 D100 -3.13670 -0.00008 0.00000 -0.00299 -0.00299 -3.13969 D101 3.13163 0.00012 0.00000 0.00560 0.00560 3.13723 D102 0.00296 0.00003 0.00000 0.00289 0.00289 0.00586 D103 -0.00600 -0.00003 0.00000 0.00007 0.00007 -0.00593 D104 -3.12899 -0.00003 0.00000 -0.00069 -0.00069 -3.12968 D105 3.12268 0.00005 0.00000 0.00278 0.00278 3.12546 D106 -0.00032 0.00005 0.00000 0.00202 0.00202 0.00170 D107 0.02558 -0.00001 0.00000 -0.00072 -0.00072 0.02486 D108 -3.11774 0.00003 0.00000 0.00079 0.00079 -3.11694 D109 -3.13449 -0.00001 0.00000 0.00004 0.00003 -3.13445 D110 0.00538 0.00003 0.00000 0.00155 0.00155 0.00693 Item Value Threshold Converged? Maximum Force 0.016640 0.000450 NO RMS Force 0.001301 0.000300 NO Maximum Displacement 0.539936 0.001800 NO RMS Displacement 0.114190 0.001200 NO Predicted change in Energy=-1.685570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386891 -0.218491 -0.326026 2 6 0 0.310951 -0.675278 1.015567 3 6 0 1.283532 -0.734153 2.029262 4 6 0 2.435991 -0.038771 2.227256 5 6 0 2.748282 -1.648485 -0.670797 6 6 0 1.529962 -1.563593 -1.018586 7 6 0 0.659501 -2.436231 -1.849808 8 8 0 -0.546472 -2.541616 -1.737744 9 8 0 1.394532 -3.122801 -2.745834 10 6 0 0.646283 -4.019849 -3.581967 11 1 0 1.384902 -4.471367 -4.244541 12 1 0 0.149565 -4.784305 -2.978452 13 1 0 -0.106138 -3.473174 -4.156587 14 6 0 4.008294 -1.600077 -0.033709 15 8 0 4.856207 -0.732087 -0.225509 16 8 0 4.199018 -2.667602 0.793468 17 6 0 5.482683 -2.704953 1.425808 18 1 0 5.504118 -3.645745 1.977632 19 1 0 6.284929 -2.676974 0.683166 20 1 0 5.609037 -1.860846 2.111788 21 1 0 3.165901 -0.553043 2.852297 22 6 0 2.784437 1.342079 1.942061 23 6 0 1.805570 2.356831 1.905306 24 6 0 2.173837 3.689503 1.759981 25 6 0 3.522307 4.036240 1.635207 26 6 0 4.504074 3.041683 1.665971 27 6 0 4.142077 1.708582 1.833438 28 1 0 4.904004 0.934696 1.846883 29 1 0 5.553012 3.307261 1.567348 30 1 0 3.807538 5.078832 1.522235 31 1 0 1.409046 4.460717 1.744887 32 1 0 0.761078 2.088280 2.024057 33 1 0 1.168419 -1.599816 2.683124 34 1 0 -0.497328 -1.390535 1.161587 35 1 0 -0.532707 -0.503334 -0.835095 36 6 0 0.880207 1.084461 -0.914215 37 6 0 2.203692 1.413756 -1.234593 38 6 0 2.503739 2.634948 -1.840586 39 6 0 1.496034 3.552761 -2.134980 40 6 0 0.172127 3.235848 -1.826217 41 6 0 -0.129659 2.009399 -1.236551 42 1 0 -1.166390 1.760520 -1.020212 43 1 0 -0.628672 3.933501 -2.058038 44 1 0 1.737319 4.500926 -2.608560 45 1 0 3.538493 2.865389 -2.078560 46 1 0 3.013449 0.724682 -1.024924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419257 0.000000 3 C 2.572402 1.406044 0.000000 4 C 3.278774 2.527673 1.360486 0.000000 5 C 2.782070 3.119541 3.204967 3.329778 0.000000 6 C 1.896193 2.532364 3.168292 3.698846 1.269830 7 C 2.704551 3.381245 4.281783 5.052344 2.524601 8 O 2.874199 3.434983 4.561378 5.557026 3.576515 9 O 3.912266 4.616563 5.340365 5.943694 2.883058 10 C 5.011861 5.695254 6.533588 7.266299 4.303100 11 H 5.868368 6.575135 7.303263 7.914345 4.753852 12 H 5.285674 5.732568 6.539634 7.405892 4.681022 13 H 5.050667 5.895198 6.906384 7.681862 4.860857 14 C 3.887003 3.953047 3.525621 3.165719 1.412748 15 O 4.499853 4.711990 4.224690 3.514853 2.341243 16 O 4.667303 4.374442 3.710184 3.474876 2.299414 17 C 5.934519 5.570879 4.677721 4.127127 3.604002 18 H 6.575631 6.059557 5.127707 4.741938 4.312523 19 H 6.469116 6.309175 5.531772 4.915145 3.924141 20 H 5.992585 5.538681 4.470597 3.660807 3.996473 21 H 4.235158 3.396949 2.062402 1.089918 3.713030 22 C 3.650729 3.323590 2.563408 1.452410 3.971374 23 C 3.691040 3.495598 3.137208 2.497997 4.854644 24 C 4.776717 4.803729 4.520386 3.766576 5.893453 25 C 5.637377 5.735431 5.284321 4.258676 6.183274 26 C 5.616759 5.641019 4.976023 3.752493 5.526388 27 C 4.741130 4.585763 3.765180 2.473674 4.414041 28 H 5.143509 4.937534 3.990756 2.680188 4.202223 29 H 6.534876 6.606382 5.897021 4.620306 6.118433 30 H 6.571038 6.752231 6.357554 5.344910 7.154594 31 H 5.218091 5.302468 5.204162 4.640333 6.704583 32 H 3.314227 2.976058 2.870386 2.714952 5.017432 33 H 3.402033 2.090639 1.090944 2.061896 3.707711 34 H 2.090101 1.089141 2.086901 3.401070 3.736061 35 H 1.089012 2.041144 3.399491 4.290336 3.478973 36 C 1.512287 2.672974 3.483401 3.681162 3.319329 37 C 2.605857 3.606903 4.014095 3.761408 3.160975 38 C 3.862260 4.891167 5.274037 4.868336 4.447022 39 C 4.327223 5.404320 5.980276 5.728152 5.546613 40 C 3.772155 4.836518 5.644541 5.681448 5.641655 41 C 2.461580 3.531807 4.493297 4.772370 4.688575 42 H 2.609801 3.501434 4.639483 5.173069 5.202697 43 H 4.611971 5.618788 6.492268 6.598094 6.669844 44 H 5.413549 6.477800 7.008663 6.669490 6.526271 45 H 4.744923 5.703242 5.908956 5.309398 4.793881 46 H 2.876950 3.664285 3.801166 3.390131 2.414051 6 7 8 9 10 6 C 0.000000 7 C 1.486650 0.000000 8 O 2.405263 1.215745 0.000000 9 O 2.330849 1.347038 2.263076 0.000000 10 C 3.658552 2.346997 2.647450 1.436554 0.000000 11 H 4.345455 3.225327 3.706505 2.016147 1.090152 12 H 4.014917 2.654680 2.655838 2.089174 1.093322 13 H 4.021240 2.642477 2.629163 2.089257 1.093242 14 C 2.667105 3.900229 4.953395 4.062766 5.454223 15 O 3.519131 4.811943 5.894929 4.904157 6.308617 16 O 3.409726 4.423642 5.379830 4.538612 5.796113 17 C 4.785580 5.836519 6.810686 5.855781 7.085021 18 H 5.395053 6.291464 7.185593 6.282777 7.392405 19 H 5.171585 6.174087 7.248942 5.989390 7.196458 20 H 5.150384 6.365784 7.291956 6.553707 7.855511 21 H 4.322181 5.651392 6.229335 6.409405 7.730910 22 C 4.333829 5.759275 6.302301 6.621431 7.989797 23 C 4.898452 6.195789 6.542071 7.199196 8.492123 24 C 5.977460 7.269691 7.645979 8.204704 9.502838 25 C 6.509239 7.888845 8.438007 8.658685 10.019531 26 C 6.104159 7.559694 8.262355 8.193542 9.606697 27 C 5.065996 6.547832 7.266361 7.201458 8.623346 28 H 5.082964 6.560829 7.392021 7.062063 8.494004 29 H 6.826215 8.283182 9.073957 8.788754 10.211658 30 H 7.467593 8.817992 9.362483 9.555407 10.901028 31 H 6.629006 7.813549 8.061355 8.813429 10.043763 32 H 4.815084 5.957210 6.107108 7.092848 8.291557 33 H 3.719500 4.637462 4.834450 5.643066 6.736508 34 H 2.982115 3.391200 3.119860 4.674165 5.542783 35 H 2.326461 2.487388 2.229251 3.771841 4.615323 36 C 2.728601 3.649564 3.982718 4.617403 5.764165 37 C 3.060258 4.193497 4.843710 4.849633 6.120437 38 C 4.387673 5.396124 6.009257 5.933084 7.125227 39 C 5.236847 6.053853 6.439803 6.704221 7.756305 40 C 5.052783 5.693028 5.822654 6.540060 7.480148 41 C 3.945646 4.556588 4.597463 5.562425 6.515742 42 H 4.280192 4.651325 4.405397 5.777795 6.577312 43 H 5.996516 6.502018 6.483555 7.372776 8.197783 44 H 6.272910 7.061271 7.454623 7.632664 8.645315 45 H 4.977311 6.037226 6.785189 6.395330 7.617848 46 H 2.727083 4.026522 4.883631 4.515037 5.886639 11 12 13 14 15 11 H 0.000000 12 H 1.796377 0.000000 13 H 1.796476 1.781137 0.000000 14 C 5.732155 5.805223 6.118429 0.000000 15 O 6.494983 6.793501 6.898681 1.228475 0.000000 16 O 6.046019 5.925022 6.609565 1.363893 2.283950 17 C 7.215601 7.222421 7.936512 2.350481 2.647927 18 H 7.507664 7.384465 8.314649 3.235388 3.709855 19 H 7.177215 7.449228 8.056233 2.618527 2.578666 20 H 8.066043 8.016420 8.634544 2.689523 2.702555 21 H 8.300020 7.810218 8.267881 3.183541 3.515975 22 C 8.604005 8.287737 8.290693 3.749370 3.645923 23 C 9.199015 8.808478 8.624972 4.926347 4.836132 24 C 10.162505 9.917452 9.565982 5.878963 5.539651 25 C 10.560271 10.510151 10.153906 5.898265 5.289471 26 C 10.055312 10.088533 9.879250 4.967961 4.235921 27 C 9.095912 9.013990 8.987676 3.801494 3.272019 28 H 8.872150 8.865412 8.976218 3.280853 2.659936 29 H 10.566847 10.739413 10.524434 5.388089 4.473947 30 H 11.416268 11.441959 10.986478 6.860692 6.158011 31 H 10.754346 10.457852 10.003490 6.830279 6.536864 32 H 9.094694 8.522410 8.359557 5.327550 5.457572 33 H 7.502347 6.575141 7.205249 3.930149 4.776283 34 H 6.500811 5.392223 5.724805 4.666184 5.569374 35 H 5.571969 4.835927 4.475961 4.739806 5.428105 36 C 6.497154 6.263971 5.679603 4.215088 4.425239 37 C 6.660697 6.758435 6.144547 3.712398 3.557911 38 C 7.584887 7.866523 7.034520 4.843958 4.413559 39 C 8.297544 8.487114 7.484492 6.105615 5.770335 40 C 8.168248 8.102531 7.107674 6.427708 6.344082 41 C 7.303577 7.019018 6.211745 5.621193 5.778998 42 H 7.466044 6.957095 6.192942 6.248532 6.566302 43 H 8.914993 8.800737 7.715944 7.497990 7.430328 44 H 9.127030 9.427263 8.329525 7.000673 6.541469 45 H 7.947164 8.415014 7.601245 4.933814 4.255820 46 H 6.325902 6.508998 6.095994 2.716013 2.481330 16 17 18 19 20 16 O 0.000000 17 C 1.431449 0.000000 18 H 2.015514 1.090898 0.000000 19 H 2.088847 1.093572 1.795502 0.000000 20 H 2.092123 1.095011 1.793006 1.778723 0.000000 21 H 3.126894 3.468871 3.974557 4.352533 2.868381 22 C 4.404298 4.891371 5.681225 5.476408 4.273862 23 C 5.675359 6.274770 7.050915 6.848173 5.683115 24 C 6.741534 7.207579 8.058784 7.654582 6.536875 25 C 6.790284 7.023575 7.940890 7.321592 6.273531 26 C 5.783619 5.834310 6.768967 6.069628 5.045244 27 C 4.498418 4.630624 5.526732 5.014782 3.869143 28 H 3.818800 3.709342 4.621436 4.037988 2.895220 29 H 6.175045 6.014291 6.965272 6.093319 5.197007 30 H 7.790481 7.962583 8.899664 8.184988 7.193894 31 H 7.713759 8.248828 9.085071 8.709082 7.598467 32 H 5.996014 6.754742 7.441614 7.417449 6.253478 33 H 3.727666 4.627639 4.845805 5.598104 4.484824 34 H 4.880786 6.128461 6.462913 6.919741 6.197722 35 H 5.452109 6.792917 7.364064 7.315052 6.946076 36 C 5.292320 6.404541 7.219292 6.775768 6.339823 37 C 4.975122 5.898583 6.841765 6.088380 5.789443 38 C 6.158672 6.932386 7.939028 6.991654 6.743611 39 C 7.387478 8.229919 9.208518 8.347757 8.016169 40 C 7.611130 8.606438 9.500300 8.867063 8.428769 41 C 6.688255 7.798183 8.605293 8.172781 7.689135 42 H 7.189248 8.374582 9.094528 8.838269 8.296392 43 H 8.660960 9.672379 10.551906 9.950400 9.480027 44 H 8.307920 9.067996 10.079195 9.112544 8.817257 45 H 6.268877 6.862156 7.919043 6.774056 6.647065 46 H 4.027370 4.885243 5.858277 5.019105 4.822965 21 22 23 24 25 21 H 0.000000 22 C 2.136710 0.000000 23 C 3.348829 1.410409 0.000000 24 C 4.491830 2.432362 1.390235 0.000000 25 C 4.761287 2.810182 2.416724 1.397916 0.000000 26 C 4.014988 2.433522 2.794320 2.420436 1.397840 27 C 2.665696 1.410429 2.425831 2.793459 2.416900 28 H 2.499044 2.160459 3.409718 3.879475 3.401981 29 H 4.717132 3.415752 3.880832 3.406177 2.158652 30 H 5.822266 3.896963 3.400575 2.157716 1.086792 31 H 5.426849 3.414159 2.146929 1.086234 2.158259 32 H 3.666843 2.158129 1.084981 2.151636 3.401491 33 H 2.261480 3.437358 4.082404 5.462596 6.197100 34 H 4.120575 4.341232 4.460853 5.770613 6.769909 35 H 5.222933 4.703359 4.599770 5.624916 6.569115 36 C 4.700258 3.442495 3.228765 3.951082 4.710971 37 C 4.636465 3.230098 3.302553 3.761301 4.105109 38 C 5.711820 4.007333 3.820536 3.766298 3.883586 39 C 6.672257 4.813456 4.224923 3.955861 4.307417 40 C 6.723605 4.960891 4.167142 4.132004 4.883215 41 C 5.843415 4.363582 3.706357 4.136187 5.068722 42 H 6.254410 4.955723 4.212694 4.754741 5.849277 43 H 7.657627 5.862216 4.911163 4.742453 5.557089 44 H 7.576569 5.637634 4.997678 4.464650 4.627275 45 H 6.011477 4.365143 4.374111 4.156423 3.893998 46 H 4.085176 3.039181 3.564986 4.153409 4.278043 26 27 28 29 30 26 C 0.000000 27 C 1.391490 0.000000 28 H 2.152224 1.086100 0.000000 29 H 1.086522 2.148795 2.475564 0.000000 30 H 2.157730 3.401081 4.299012 2.487404 0.000000 31 H 3.405743 3.879632 4.965678 4.305164 2.486846 32 H 3.879074 3.407588 4.304182 4.965595 4.298389 33 H 5.805575 4.528808 4.591039 6.674505 7.274404 34 H 6.701714 5.619607 5.920364 7.670759 7.779116 35 H 6.647679 5.819557 6.230470 7.571548 7.453544 36 C 4.860091 4.310327 4.882319 5.738824 5.519109 37 C 4.044152 3.641026 4.125128 4.759641 4.858519 38 C 4.057427 4.128045 4.716944 4.622130 4.356722 39 C 4.874087 5.113793 5.858648 5.497870 4.587719 40 C 5.567659 5.611249 6.416979 6.362020 5.274934 41 C 5.564326 5.269066 6.000027 6.468311 5.703844 42 H 6.403992 6.027092 6.764015 7.364662 6.497322 43 H 6.403800 6.546289 7.406197 7.193665 5.814645 44 H 5.296785 5.771602 6.526627 5.781224 4.656527 45 H 3.871038 4.123863 4.582718 4.188816 4.235261 46 H 3.851151 3.226777 3.444645 4.454095 5.106585 31 32 33 34 35 31 H 0.000000 32 H 2.475128 0.000000 33 H 6.137447 3.768600 0.000000 34 H 6.181557 3.798630 2.265741 0.000000 35 H 5.921867 4.070023 4.058813 2.185204 0.000000 36 C 4.330081 3.107296 4.497694 3.511718 2.126894 37 C 4.335058 3.626970 5.049941 4.571787 3.364924 38 C 4.169820 4.274479 6.338789 5.850124 4.481052 39 C 3.985639 4.470174 7.061905 6.267138 4.717775 40 C 3.972789 4.060589 6.686583 5.547843 3.931996 41 C 4.155182 3.381005 5.484094 4.176817 2.576324 42 H 4.644320 3.618029 5.518866 3.890634 2.358146 43 H 4.346549 4.690389 7.505048 6.223230 4.603293 44 H 4.365991 5.313666 8.095962 7.342817 5.774150 45 H 4.658150 5.014917 6.944706 6.700694 5.428552 46 H 4.919747 4.028505 4.749425 4.645485 3.757563 36 37 38 39 40 36 C 0.000000 37 C 1.400960 0.000000 38 C 2.428586 1.395910 0.000000 39 C 2.821704 2.426277 1.394460 0.000000 40 C 2.441637 2.792363 2.407841 1.395886 0.000000 41 C 1.406855 2.408178 2.773257 2.414958 1.393900 42 H 2.157974 3.394651 3.861021 3.397549 2.148922 43 H 3.420830 3.879364 3.397871 2.159921 1.087079 44 H 3.908667 3.411144 2.158485 1.086974 2.159238 45 H 3.404980 2.145044 1.086486 2.155760 3.396076 46 H 2.166199 1.083739 2.138743 3.395998 3.875710 41 42 43 44 45 41 C 0.000000 42 H 1.087913 0.000000 43 H 2.150819 2.467402 0.000000 44 H 3.402311 4.296999 2.494586 0.000000 45 H 3.859668 4.947399 4.301924 2.490001 0.000000 46 H 3.402119 4.306279 4.962750 4.289105 2.443041 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.729744 1.242351 1.097928 2 6 0 -0.605491 0.368963 2.209705 3 6 0 -0.041153 -0.914156 2.319638 4 6 0 0.899290 -1.561946 1.580141 5 6 0 -1.646167 -0.876821 -0.454231 6 6 0 -1.967778 0.229582 0.079536 7 6 0 -3.264485 0.946230 0.202386 8 8 0 -3.565422 1.711341 1.097974 9 8 0 -4.085515 0.617320 -0.813605 10 6 0 -5.380295 1.238107 -0.770522 11 1 0 -5.896569 0.877667 -1.660452 12 1 0 -5.918298 0.943666 0.134581 13 1 0 -5.286061 2.327065 -0.792206 14 6 0 -1.079525 -2.115789 -0.828038 15 8 0 -0.208210 -2.257119 -1.682430 16 8 0 -1.651728 -3.157118 -0.158393 17 6 0 -1.158295 -4.446714 -0.535901 18 1 0 -1.765448 -5.161363 0.021505 19 1 0 -1.267573 -4.607082 -1.612116 20 1 0 -0.102119 -4.558329 -0.269285 21 1 0 0.849669 -2.648636 1.647688 22 6 0 2.083757 -1.075151 0.894894 23 6 0 2.765608 0.079708 1.331508 24 6 0 3.968353 0.455180 0.743987 25 6 0 4.508547 -0.304141 -0.298025 26 6 0 3.842817 -1.449296 -0.744543 27 6 0 2.650021 -1.841619 -0.144905 28 1 0 2.127310 -2.725486 -0.498692 29 1 0 4.258703 -2.040838 -1.555498 30 1 0 5.449183 -0.008715 -0.755240 31 1 0 4.487417 1.340894 1.098936 32 1 0 2.356207 0.655748 2.154766 33 1 0 -0.568605 -1.554472 3.028120 34 1 0 -1.351361 0.571153 2.977185 35 1 0 -1.383061 2.065598 1.383214 36 6 0 0.292487 1.757833 0.109832 37 6 0 0.732295 1.116469 -1.055461 38 6 0 1.634068 1.746835 -1.914536 39 6 0 2.118797 3.022941 -1.629740 40 6 0 1.685178 3.676199 -0.474869 41 6 0 0.771720 3.053827 0.374368 42 1 0 0.421167 3.579038 1.260268 43 1 0 2.043056 4.675757 -0.241316 44 1 0 2.819450 3.508048 -2.304475 45 1 0 1.959006 1.227142 -2.811635 46 1 0 0.374903 0.126205 -1.312635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2729649 0.1834708 0.1370378 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2309.9721597293 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.31D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999460 -0.010741 0.005151 -0.030610 Ang= -3.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12202760 A.U. after 14 cycles NFock= 14 Conv=0.88D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.000019826 -0.000117961 -0.002958580 2 6 -0.004204819 -0.001425762 -0.004013413 3 6 -0.006315376 -0.006797190 0.002429826 4 6 0.011412206 0.006980019 0.006097408 5 6 -0.012887892 -0.004642097 0.000668178 6 6 0.005932783 0.000041041 0.003369074 7 6 0.001945327 0.001387886 -0.001110111 8 8 0.001023183 -0.001065026 -0.000617792 9 8 -0.001428788 -0.000045506 0.000574682 10 6 0.000178992 -0.000434728 -0.000419098 11 1 -0.000345524 -0.000314773 -0.000268143 12 1 -0.000032448 -0.000073403 -0.000124010 13 1 -0.000033450 -0.000079354 -0.000077326 14 6 0.001556883 0.003960985 -0.001450870 15 8 0.001545634 -0.001217007 -0.000797139 16 8 0.000103189 -0.000060724 -0.000389817 17 6 0.000538371 -0.000846840 -0.000071825 18 1 0.000245571 0.000020008 0.000211391 19 1 0.000089142 0.000036902 0.000342784 20 1 0.000074106 -0.000090668 0.000159635 21 1 0.001469616 0.000315478 0.000147159 22 6 0.000310821 0.001263732 -0.001187023 23 6 0.000356152 -0.000072754 -0.000381752 24 6 -0.000093100 -0.000105635 -0.000203079 25 6 0.000236474 -0.000177107 -0.000257126 26 6 -0.000272390 0.000022963 -0.000109523 27 6 0.000260365 0.000441922 0.000356073 28 1 -0.000315729 0.000401292 0.000049799 29 1 -0.000000091 0.000032412 0.000006275 30 1 -0.000018938 -0.000005909 0.000043951 31 1 -0.000004248 0.000045383 0.000027274 32 1 -0.000098289 -0.000010409 -0.000039628 33 1 -0.000421545 -0.000747927 -0.000484369 34 1 -0.000663491 0.000406128 -0.000767088 35 1 0.000665890 0.000552065 -0.000765229 36 6 -0.000564571 0.000983267 0.000880277 37 6 -0.000227675 0.000283235 0.000690933 38 6 0.000099224 0.000081345 0.000615813 39 6 -0.000326733 0.000012174 0.000028631 40 6 0.000148096 -0.000052866 -0.000024730 41 6 0.000188493 0.000189617 -0.000100721 42 1 0.000082548 0.000113947 0.000066802 43 1 -0.000000263 -0.000002263 -0.000007503 44 1 -0.000008236 -0.000033881 -0.000009490 45 1 0.000022839 -0.000068658 -0.000066370 46 1 -0.000202484 0.000916645 -0.000064215 ------------------------------------------------------------------- Cartesian Forces: Max 0.012887892 RMS 0.002154315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014564319 RMS 0.001555495 Search for a saddle point. Step number 51 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02184 -0.00558 0.00270 0.00435 0.01157 Eigenvalues --- 0.01193 0.01248 0.01399 0.01597 0.01715 Eigenvalues --- 0.01774 0.01825 0.01903 0.01998 0.02008 Eigenvalues --- 0.02117 0.02125 0.02133 0.02139 0.02147 Eigenvalues --- 0.02151 0.02152 0.02156 0.02161 0.02165 Eigenvalues --- 0.02169 0.02190 0.02209 0.02300 0.02320 Eigenvalues --- 0.02406 0.02512 0.03062 0.03640 0.04398 Eigenvalues --- 0.04753 0.05403 0.05602 0.06670 0.06914 Eigenvalues --- 0.07164 0.07839 0.08420 0.09638 0.10164 Eigenvalues --- 0.10173 0.10637 0.10644 0.13935 0.15599 Eigenvalues --- 0.15964 0.15993 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16004 Eigenvalues --- 0.16009 0.16013 0.16020 0.16026 0.16050 Eigenvalues --- 0.16056 0.16122 0.18288 0.20519 0.21999 Eigenvalues --- 0.22009 0.22009 0.22031 0.22299 0.23521 Eigenvalues --- 0.23796 0.24840 0.24916 0.25031 0.25073 Eigenvalues --- 0.25176 0.26038 0.28919 0.29845 0.31508 Eigenvalues --- 0.32011 0.32946 0.34422 0.34437 0.34444 Eigenvalues --- 0.34452 0.34454 0.34486 0.34754 0.34757 Eigenvalues --- 0.34778 0.34780 0.34891 0.34994 0.35149 Eigenvalues --- 0.35153 0.35175 0.35178 0.35182 0.35188 Eigenvalues --- 0.35209 0.35467 0.35957 0.36462 0.37741 Eigenvalues --- 0.38132 0.39819 0.40115 0.41602 0.41764 Eigenvalues --- 0.42033 0.42129 0.45024 0.45344 0.45723 Eigenvalues --- 0.45937 0.46395 0.46414 0.46470 0.46735 Eigenvalues --- 0.47671 0.54771 0.55247 0.60705 0.64623 Eigenvalues --- 0.96873 0.97832 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D5 D14 1 -0.56791 -0.42966 0.21605 -0.19781 0.19088 D52 D51 A21 D6 D25 1 0.18167 0.17053 -0.16126 -0.16090 0.15280 RFO step: Lambda0=2.132337969D-04 Lambda=-7.59169871D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.569 Iteration 1 RMS(Cart)= 0.03275987 RMS(Int)= 0.02102557 Iteration 2 RMS(Cart)= 0.02966784 RMS(Int)= 0.01318812 Iteration 3 RMS(Cart)= 0.02890383 RMS(Int)= 0.00609899 Iteration 4 RMS(Cart)= 0.02536072 RMS(Int)= 0.00218762 Iteration 5 RMS(Cart)= 0.00345316 RMS(Int)= 0.00194949 Iteration 6 RMS(Cart)= 0.00038946 RMS(Int)= 0.00194795 Iteration 7 RMS(Cart)= 0.00000405 RMS(Int)= 0.00194795 Iteration 8 RMS(Cart)= 0.00000016 RMS(Int)= 0.00194795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68201 0.00043 0.00000 0.03535 0.03615 2.71815 R2 3.58329 0.00100 0.00000 -0.14049 -0.14162 3.44166 R3 2.05793 -0.00035 0.00000 0.00064 0.00064 2.05858 R4 2.85781 0.00105 0.00000 0.00687 0.00687 2.86468 R5 2.65704 0.00716 0.00000 0.02358 0.02454 2.68158 R6 2.05818 0.00012 0.00000 -0.00018 -0.00018 2.05800 R7 2.57095 0.01456 0.00000 0.04196 0.04210 2.61305 R8 2.06158 0.00035 0.00000 0.00047 0.00047 2.06206 R9 6.29237 0.00171 0.00000 -0.05518 -0.05502 6.23735 R10 2.05965 0.00092 0.00000 0.00218 0.00218 2.06183 R11 2.74466 0.00216 0.00000 0.00269 0.00269 2.74735 R12 2.39963 -0.00691 0.00000 -0.01601 -0.01696 2.38267 R13 2.66971 0.00286 0.00000 0.00406 0.00406 2.67376 R14 2.80936 0.00074 0.00000 0.00396 0.00396 2.81332 R15 2.29742 -0.00098 0.00000 -0.00039 -0.00039 2.29703 R16 2.54553 -0.00021 0.00000 -0.00047 -0.00047 2.54506 R17 2.71469 0.00120 0.00000 0.00133 0.00133 2.71603 R18 2.06009 0.00006 0.00000 0.00008 0.00008 2.06017 R19 2.06608 -0.00000 0.00000 0.00008 0.00008 2.06616 R20 2.06593 0.00002 0.00000 0.00006 0.00006 2.06599 R21 2.32148 0.00033 0.00000 0.00174 0.00174 2.32322 R22 2.57738 0.00104 0.00000 0.00215 0.00215 2.57954 R23 2.70505 0.00115 0.00000 0.00091 0.00091 2.70596 R24 2.06150 0.00009 0.00000 0.00027 0.00027 2.06177 R25 2.06655 -0.00017 0.00000 -0.00034 -0.00034 2.06621 R26 2.06927 0.00004 0.00000 0.00037 0.00037 2.06964 R27 2.66529 -0.00011 0.00000 -0.00080 -0.00079 2.66450 R28 2.66532 0.00017 0.00000 -0.00045 -0.00044 2.66488 R29 2.62716 -0.00008 0.00000 -0.00002 -0.00002 2.62715 R30 2.05032 0.00009 0.00000 -0.00041 -0.00041 2.04991 R31 2.64168 -0.00010 0.00000 0.00017 0.00017 2.64185 R32 2.05268 0.00003 0.00000 -0.00008 -0.00008 2.05260 R33 2.64153 -0.00037 0.00000 -0.00059 -0.00060 2.64093 R34 2.05374 -0.00002 0.00000 0.00000 0.00000 2.05374 R35 2.62954 -0.00009 0.00000 -0.00015 -0.00015 2.62938 R36 2.05323 0.00001 0.00000 -0.00005 -0.00005 2.05318 R37 2.05243 -0.00051 0.00000 -0.00049 -0.00049 2.05194 R38 2.64743 -0.00012 0.00000 -0.00249 -0.00248 2.64495 R39 2.65857 0.00016 0.00000 0.00031 0.00031 2.65888 R40 2.63789 -0.00012 0.00000 -0.00036 -0.00036 2.63753 R41 2.04797 -0.00075 0.00000 0.00037 0.00037 2.04834 R42 2.63515 -0.00007 0.00000 0.00016 0.00016 2.63531 R43 2.05316 0.00002 0.00000 0.00010 0.00010 2.05326 R44 2.63784 -0.00048 0.00000 -0.00064 -0.00064 2.63720 R45 2.05408 -0.00003 0.00000 -0.00012 -0.00012 2.05397 R46 2.63409 -0.00018 0.00000 -0.00005 -0.00005 2.63404 R47 2.05428 0.00000 0.00000 0.00002 0.00002 2.05430 R48 2.05586 -0.00009 0.00000 -0.00014 -0.00014 2.05572 A1 1.72055 -0.00250 0.00000 -0.00226 -0.00306 1.71749 A2 1.88863 0.00137 0.00000 0.00670 0.00706 1.89570 A3 2.29483 -0.00262 0.00000 -0.02394 -0.02503 2.26980 A4 1.72416 -0.00068 0.00000 -0.00027 -0.00083 1.72334 A5 1.84676 0.00483 0.00000 0.04626 0.04825 1.89501 A6 1.89547 0.00010 0.00000 -0.01374 -0.01438 1.88110 A7 2.28891 -0.00083 0.00000 0.00034 -0.00166 2.28726 A8 1.95822 -0.00012 0.00000 -0.00377 -0.00301 1.95521 A9 1.97054 0.00093 0.00000 0.00462 0.00594 1.97648 A10 2.30429 -0.00022 0.00000 -0.00174 -0.00630 2.29798 A11 1.97398 -0.00058 0.00000 -0.00212 0.00024 1.97422 A12 1.99077 0.00065 0.00000 0.00334 0.00563 1.99640 A13 1.27206 -0.00314 0.00000 -0.02075 -0.02003 1.25203 A14 1.99279 0.00013 0.00000 0.01561 0.01780 2.01059 A15 2.29241 0.00021 0.00000 -0.00778 -0.01017 2.28224 A16 1.78054 0.00107 0.00000 0.02285 0.02210 1.80264 A17 1.84026 0.00093 0.00000 -0.00110 -0.00102 1.83923 A18 1.98290 -0.00009 0.00000 -0.00710 -0.00697 1.97593 A19 1.68713 0.00324 0.00000 0.04431 0.04192 1.72906 A20 1.23936 0.00331 0.00000 0.13846 0.13631 1.37566 A21 2.92637 0.00656 0.00000 0.18200 0.17788 3.10425 A22 2.12441 0.00151 0.00000 -0.03862 -0.03706 2.08735 A23 1.84174 0.00096 0.00000 0.04088 0.04006 1.88179 A24 2.31266 -0.00239 0.00000 -0.00123 -0.00210 2.31055 A25 2.18972 0.00031 0.00000 -0.00735 -0.00736 2.18236 A26 1.93008 0.00204 0.00000 0.01072 0.01071 1.94078 A27 2.16327 -0.00235 0.00000 -0.00348 -0.00349 2.15977 A28 2.00559 0.00045 0.00000 0.00147 0.00147 2.00706 A29 1.83328 0.00078 0.00000 0.00289 0.00289 1.83617 A30 1.93047 0.00006 0.00000 -0.00015 -0.00015 1.93032 A31 1.93067 -0.00000 0.00000 0.00014 0.00014 1.93081 A32 1.93234 -0.00033 0.00000 -0.00104 -0.00104 1.93130 A33 1.93261 -0.00032 0.00000 -0.00108 -0.00108 1.93153 A34 1.90402 -0.00017 0.00000 -0.00067 -0.00067 1.90335 A35 2.17657 0.00161 0.00000 0.00610 0.00606 2.18263 A36 1.95131 -0.00102 0.00000 -0.00385 -0.00388 1.94743 A37 2.15460 -0.00066 0.00000 -0.00279 -0.00283 2.15177 A38 1.99735 0.00212 0.00000 0.00278 0.00278 2.00013 A39 1.83753 0.00034 0.00000 0.00132 0.00132 1.83884 A40 1.93607 0.00043 0.00000 0.00172 0.00171 1.93779 A41 1.93917 0.00001 0.00000 -0.00019 -0.00019 1.93898 A42 1.92961 -0.00021 0.00000 -0.00009 -0.00009 1.92952 A43 1.92372 -0.00035 0.00000 -0.00195 -0.00195 1.92176 A44 1.89764 -0.00021 0.00000 -0.00077 -0.00077 1.89687 A45 2.12074 -0.00054 0.00000 0.00236 0.00232 2.12306 A46 2.08645 0.00102 0.00000 -0.00100 -0.00105 2.08539 A47 2.07041 -0.00045 0.00000 0.00026 0.00024 2.07065 A48 2.10431 0.00028 0.00000 0.00002 0.00003 2.10434 A49 2.07967 -0.00012 0.00000 -0.00013 -0.00014 2.07954 A50 2.09870 -0.00015 0.00000 0.00024 0.00023 2.09892 A51 2.09743 -0.00001 0.00000 -0.00011 -0.00010 2.09732 A52 2.08925 0.00003 0.00000 0.00029 0.00029 2.08954 A53 2.09651 -0.00002 0.00000 -0.00018 -0.00019 2.09632 A54 2.09331 -0.00009 0.00000 -0.00023 -0.00023 2.09308 A55 2.09486 0.00002 0.00000 0.00000 0.00001 2.09486 A56 2.09499 0.00006 0.00000 0.00022 0.00022 2.09521 A57 2.09621 0.00008 0.00000 0.00033 0.00033 2.09654 A58 2.09687 -0.00007 0.00000 -0.00004 -0.00005 2.09683 A59 2.09007 -0.00001 0.00000 -0.00026 -0.00027 2.08980 A60 2.10439 0.00019 0.00000 -0.00025 -0.00023 2.10416 A61 2.08192 -0.00004 0.00000 -0.00057 -0.00058 2.08134 A62 2.09627 -0.00015 0.00000 0.00070 0.00069 2.09697 A63 2.21383 0.00167 0.00000 -0.00018 -0.00018 2.21365 A64 2.00579 -0.00102 0.00000 0.00077 0.00077 2.00656 A65 2.06144 -0.00061 0.00000 -0.00068 -0.00068 2.06076 A66 2.10362 0.00023 0.00000 0.00058 0.00056 2.10418 A67 2.10851 0.00038 0.00000 0.00087 0.00086 2.10937 A68 2.07103 -0.00062 0.00000 -0.00138 -0.00140 2.06963 A69 2.10845 0.00012 0.00000 0.00031 0.00030 2.10875 A70 2.07756 -0.00010 0.00000 -0.00066 -0.00066 2.07690 A71 2.09717 -0.00002 0.00000 0.00037 0.00037 2.09754 A72 2.08203 -0.00014 0.00000 -0.00037 -0.00037 2.08166 A73 2.10099 0.00007 0.00000 -0.00001 -0.00001 2.10098 A74 2.10011 0.00007 0.00000 0.00040 0.00040 2.10052 A75 2.09286 -0.00003 0.00000 -0.00057 -0.00058 2.09228 A76 2.10110 0.00001 0.00000 0.00049 0.00049 2.10159 A77 2.08909 0.00001 0.00000 0.00017 0.00017 2.08926 A78 2.11763 0.00044 0.00000 0.00096 0.00095 2.11858 A79 2.08069 -0.00016 0.00000 0.00035 0.00035 2.08104 A80 2.08487 -0.00027 0.00000 -0.00131 -0.00131 2.08356 D1 1.18306 0.00049 0.00000 0.01589 0.01766 1.20072 D2 -1.54252 0.00027 0.00000 0.01140 0.01249 -1.53003 D3 2.96777 -0.00086 0.00000 0.01628 0.01721 2.98499 D4 0.24219 -0.00108 0.00000 0.01178 0.01205 0.25423 D5 -0.91278 -0.00219 0.00000 -0.03460 -0.03354 -0.94632 D6 2.64483 -0.00241 0.00000 -0.03909 -0.03871 2.60611 D7 -1.19651 -0.00072 0.00000 -0.03657 -0.03517 -1.23168 D8 1.85632 -0.00012 0.00000 -0.02561 -0.02531 1.83101 D9 -3.11755 -0.00144 0.00000 -0.04295 -0.04163 3.12401 D10 -0.06472 -0.00084 0.00000 -0.03198 -0.03176 -0.09648 D11 1.20585 -0.00267 0.00000 -0.04115 -0.03981 1.16604 D12 -2.02451 -0.00207 0.00000 -0.03018 -0.02994 -2.05446 D13 1.47922 -0.00059 0.00000 0.01771 0.01718 1.49640 D14 -1.73437 -0.00004 0.00000 0.01618 0.01565 -1.71872 D15 -0.56664 -0.00021 0.00000 -0.01301 -0.01292 -0.57956 D16 2.50296 0.00034 0.00000 -0.01455 -0.01445 2.48851 D17 -2.40341 -0.00154 0.00000 -0.02712 -0.02669 -2.43009 D18 0.66619 -0.00099 0.00000 -0.02866 -0.02822 0.63798 D19 0.41125 -0.00179 0.00000 0.00597 0.00657 0.41783 D20 -2.53588 -0.00085 0.00000 0.00911 0.00874 -2.52714 D21 3.13457 -0.00176 0.00000 0.00894 0.01012 -3.13849 D22 0.18744 -0.00083 0.00000 0.01208 0.01229 0.19972 D23 -1.06281 0.00062 0.00000 0.02819 0.02610 -1.03671 D24 -2.73432 0.00076 0.00000 0.01527 0.01446 -2.71986 D25 0.60822 -0.00085 0.00000 0.01072 0.01022 0.61844 D26 1.88288 -0.00043 0.00000 0.02455 0.02343 1.90630 D27 0.21136 -0.00029 0.00000 0.01163 0.01179 0.22315 D28 -2.72929 -0.00190 0.00000 0.00708 0.00755 -2.72173 D29 0.59849 0.00147 0.00000 -0.02185 -0.01409 0.58439 D30 -2.53580 0.00124 0.00000 -0.00098 -0.01544 -2.55124 D31 2.55110 0.00101 0.00000 -0.01326 -0.00314 2.54796 D32 -0.58319 0.00077 0.00000 0.00761 -0.00448 -0.58767 D33 -1.65648 0.00174 0.00000 -0.01168 -0.00162 -1.65811 D34 1.49241 0.00150 0.00000 0.00919 -0.00297 1.48944 D35 0.47494 0.00111 0.00000 -0.00576 -0.00614 0.46880 D36 -2.78160 0.00139 0.00000 0.01087 0.01050 -2.77110 D37 1.88131 -0.00227 0.00000 -0.03551 -0.03492 1.84639 D38 -1.37523 -0.00199 0.00000 -0.01888 -0.01828 -1.39351 D39 -2.46660 -0.00051 0.00000 -0.01234 -0.01256 -2.47916 D40 0.56005 -0.00023 0.00000 0.00429 0.00408 0.56412 D41 0.39943 -0.00076 0.00000 0.04322 0.03965 0.43907 D42 -2.62604 -0.00184 0.00000 0.02739 0.02529 -2.60075 D43 0.43176 -0.00081 0.00000 0.16413 0.16457 0.59633 D44 -2.59371 -0.00189 0.00000 0.14830 0.15021 -2.44350 D45 -1.62786 -0.00144 0.00000 -0.04020 -0.04065 -1.66851 D46 1.55315 0.00048 0.00000 -0.02502 -0.02544 1.52770 D47 -1.66182 -0.00134 0.00000 -0.16541 -0.16499 -1.82681 D48 1.51918 0.00059 0.00000 -0.15023 -0.14978 1.36940 D49 -0.39146 -0.00086 0.00000 -0.01988 -0.01948 -0.41094 D50 2.76668 -0.00029 0.00000 -0.01213 -0.01174 2.75493 D51 2.64766 0.00016 0.00000 -0.00955 -0.00994 2.63773 D52 -0.47738 0.00073 0.00000 -0.00180 -0.00220 -0.47958 D53 3.11961 -0.00028 0.00000 -0.00741 -0.00742 3.11220 D54 -0.00573 0.00025 0.00000 0.00024 0.00025 -0.00548 D55 3.12678 -0.00000 0.00000 -0.00376 -0.00376 3.12302 D56 -1.07084 0.00009 0.00000 -0.00339 -0.00339 -1.07422 D57 1.04079 -0.00008 0.00000 -0.00423 -0.00423 1.03656 D58 3.09765 -0.00106 0.00000 0.00037 0.00040 3.09804 D59 -0.00512 0.00077 0.00000 0.01508 0.01505 0.00993 D60 -3.06290 -0.00006 0.00000 0.01216 0.01216 -3.05074 D61 -0.97513 0.00011 0.00000 0.01375 0.01375 -0.96138 D62 1.13792 0.00015 0.00000 0.01381 0.01381 1.15174 D63 3.03175 0.00047 0.00000 0.01653 0.01654 3.04829 D64 -0.07572 0.00028 0.00000 0.01234 0.01235 -0.06337 D65 0.00407 0.00010 0.00000 0.00013 0.00013 0.00420 D66 -3.10339 -0.00009 0.00000 -0.00407 -0.00407 -3.10746 D67 -3.05267 -0.00035 0.00000 -0.01565 -0.01563 -3.06830 D68 0.12604 -0.00026 0.00000 -0.01203 -0.01202 0.11402 D69 -0.02271 -0.00009 0.00000 0.00065 0.00065 -0.02206 D70 -3.12718 0.00001 0.00000 0.00426 0.00426 -3.12293 D71 0.01106 -0.00003 0.00000 0.00037 0.00038 0.01144 D72 -3.12935 -0.00006 0.00000 0.00063 0.00063 -3.12873 D73 3.11816 0.00015 0.00000 0.00461 0.00461 3.12277 D74 -0.02226 0.00013 0.00000 0.00486 0.00487 -0.01740 D75 -0.00783 -0.00004 0.00000 -0.00164 -0.00164 -0.00947 D76 -3.14104 0.00001 0.00000 -0.00020 -0.00020 -3.14125 D77 3.13258 -0.00002 0.00000 -0.00190 -0.00190 3.13068 D78 -0.00063 0.00004 0.00000 -0.00046 -0.00046 -0.00109 D79 -0.01076 0.00005 0.00000 0.00242 0.00241 -0.00835 D80 3.13951 0.00003 0.00000 -0.00063 -0.00063 3.13888 D81 3.12245 -0.00000 0.00000 0.00097 0.00097 3.12342 D82 -0.01046 -0.00003 0.00000 -0.00207 -0.00207 -0.01253 D83 0.02619 0.00002 0.00000 -0.00192 -0.00192 0.02427 D84 3.13036 -0.00008 0.00000 -0.00559 -0.00559 3.12477 D85 -3.12405 0.00004 0.00000 0.00111 0.00111 -3.12294 D86 -0.01988 -0.00005 0.00000 -0.00256 -0.00256 -0.02244 D87 3.08182 0.00048 0.00000 -0.00036 -0.00036 3.08147 D88 -0.05146 0.00021 0.00000 -0.01089 -0.01090 -0.06235 D89 0.01425 -0.00008 0.00000 0.00116 0.00116 0.01542 D90 -3.11903 -0.00034 0.00000 -0.00937 -0.00938 -3.12840 D91 -3.10503 -0.00040 0.00000 0.00952 0.00952 -3.09551 D92 0.03677 -0.00035 0.00000 0.00569 0.00569 0.04246 D93 -0.02874 0.00020 0.00000 0.00815 0.00815 -0.02060 D94 3.11306 0.00025 0.00000 0.00431 0.00431 3.11737 D95 0.00396 -0.00010 0.00000 -0.00902 -0.00902 -0.00506 D96 -3.14154 -0.00003 0.00000 -0.00235 -0.00235 3.13930 D97 3.13742 0.00016 0.00000 0.00130 0.00130 3.13871 D98 -0.00808 0.00024 0.00000 0.00797 0.00797 -0.00011 D99 -0.00831 0.00015 0.00000 0.00752 0.00752 -0.00079 D100 -3.13969 0.00007 0.00000 0.00483 0.00483 -3.13486 D101 3.13723 0.00007 0.00000 0.00077 0.00077 3.13800 D102 0.00586 -0.00001 0.00000 -0.00192 -0.00192 0.00394 D103 -0.00593 -0.00002 0.00000 0.00175 0.00175 -0.00418 D104 -3.12968 -0.00011 0.00000 -0.00434 -0.00434 -3.13403 D105 3.12546 0.00006 0.00000 0.00443 0.00443 3.12989 D106 0.00170 -0.00004 0.00000 -0.00166 -0.00166 0.00004 D107 0.02486 -0.00015 0.00000 -0.00968 -0.00968 0.01518 D108 -3.11694 -0.00020 0.00000 -0.00584 -0.00584 -3.12278 D109 -3.13445 -0.00006 0.00000 -0.00363 -0.00363 -3.13808 D110 0.00693 -0.00011 0.00000 0.00022 0.00021 0.00715 Item Value Threshold Converged? Maximum Force 0.014564 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.608784 0.001800 NO RMS Displacement 0.119722 0.001200 NO Predicted change in Energy=-3.286947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403410 -0.200982 -0.364893 2 6 0 0.264976 -0.638722 0.998255 3 6 0 1.205119 -0.692495 2.059804 4 6 0 2.372748 0.011512 2.290148 5 6 0 2.681420 -1.594024 -0.577142 6 6 0 1.483220 -1.538857 -0.965768 7 6 0 0.654010 -2.455705 -1.795327 8 8 0 -0.552327 -2.576820 -1.708096 9 8 0 1.417739 -3.167052 -2.646526 10 6 0 0.701776 -4.108609 -3.462972 11 1 0 1.459296 -4.573910 -4.093989 12 1 0 0.205024 -4.857791 -2.840550 13 1 0 -0.047822 -3.597540 -4.073023 14 6 0 4.010641 -1.636983 -0.094180 15 8 0 4.898046 -0.841903 -0.397114 16 8 0 4.218184 -2.721030 0.708990 17 6 0 5.560110 -2.858841 1.189273 18 1 0 5.578607 -3.808147 1.726724 19 1 0 6.273759 -2.872677 0.361011 20 1 0 5.823067 -2.038249 1.865259 21 1 0 3.096450 -0.487776 2.936219 22 6 0 2.721908 1.392317 1.998428 23 6 0 1.740948 2.401769 1.915969 24 6 0 2.107732 3.731892 1.745751 25 6 0 3.457481 4.080543 1.640689 26 6 0 4.441229 3.090955 1.718305 27 6 0 4.080190 1.760927 1.909871 28 1 0 4.843273 0.989724 1.954592 29 1 0 5.491140 3.357687 1.634566 30 1 0 3.741645 5.121101 1.507989 31 1 0 1.341124 4.499776 1.696011 32 1 0 0.695073 2.131534 2.015160 33 1 0 1.058269 -1.549534 2.719063 34 1 0 -0.562508 -1.335978 1.121262 35 1 0 -0.503501 -0.463589 -0.908252 36 6 0 0.910829 1.115244 -0.919955 37 6 0 2.242905 1.459920 -1.176429 38 6 0 2.558632 2.688908 -1.757757 39 6 0 1.556204 3.595762 -2.100553 40 6 0 0.222887 3.263160 -1.857261 41 6 0 -0.092134 2.033172 -1.282134 42 1 0 -1.135138 1.774937 -1.112281 43 1 0 -0.573814 3.953172 -2.123549 44 1 0 1.809861 4.548219 -2.558657 45 1 0 3.601350 2.931273 -1.943671 46 1 0 3.050634 0.781478 -0.927023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438386 0.000000 3 C 2.600669 1.419030 0.000000 4 C 3.312505 2.556266 1.382766 0.000000 5 C 2.678609 3.038697 3.153681 3.300663 0.000000 6 C 1.821249 2.480271 3.154005 3.714282 1.260856 7 C 2.681924 3.355127 4.274887 5.072704 2.517312 8 O 2.891753 3.427615 4.564687 5.589408 3.563996 9 O 3.877148 4.583202 5.321482 5.948618 2.890269 10 C 4.995665 5.668638 6.513389 7.270896 4.309309 11 H 5.843248 6.545461 7.280051 7.913134 4.768807 12 H 5.277699 5.704434 6.508713 7.398189 4.680570 13 H 5.048806 5.879652 6.900776 7.705476 4.866624 14 C 3.891979 4.027400 3.660964 3.329452 1.414894 15 O 4.540217 4.842900 4.438071 3.785079 2.347664 16 O 4.696421 4.477448 3.875334 3.656841 2.299114 17 C 6.005931 5.744899 4.941339 4.428333 3.606500 18 H 6.645989 6.229816 5.380114 5.018443 4.313217 19 H 6.490446 6.442213 5.773232 5.220920 3.926829 20 H 6.141809 5.796788 4.813974 4.035685 4.004074 21 H 4.269901 3.434492 2.094552 1.091073 3.706716 22 C 3.674142 3.340955 2.578926 1.453835 3.943784 23 C 3.710210 3.502182 3.143609 2.500502 4.802755 24 C 4.777764 4.801746 4.526427 3.769328 5.838692 25 C 5.628602 5.733783 5.294401 4.260922 6.141803 26 C 5.610752 5.645356 4.990343 3.753477 5.505908 27 C 4.747879 4.598393 3.782565 2.473949 4.404258 28 H 5.148804 4.952497 4.009626 2.678244 4.214147 29 H 6.522803 6.609763 5.912257 4.620719 6.107833 30 H 6.555614 6.747045 6.366818 5.347295 7.110890 31 H 5.217639 5.296142 5.206777 4.643464 6.640634 32 H 3.345198 2.982179 2.870066 2.717481 4.954329 33 H 3.429026 2.102397 1.091193 2.085350 3.674448 34 H 2.104726 1.089049 2.102245 3.434785 3.670727 35 H 1.089353 2.063007 3.432366 4.327620 3.395768 36 C 1.515921 2.678255 3.497641 3.695970 3.254634 37 C 2.607859 3.611890 4.022822 3.759243 3.142930 38 C 3.864779 4.891787 5.276330 4.856803 4.444371 39 C 4.330902 5.403770 5.985063 5.726417 5.524560 40 C 3.776245 4.835331 5.652909 5.691759 5.592434 41 C 2.465429 3.530824 4.503407 4.787897 4.620192 42 H 2.613422 3.498632 4.650499 5.195330 5.118826 43 H 4.615716 5.615578 6.499790 6.610570 6.615081 44 H 5.417160 6.476315 7.011489 6.664043 6.512539 45 H 4.746617 5.703611 5.907743 5.287692 4.815805 46 H 2.879064 3.671996 3.807842 3.376769 2.429351 6 7 8 9 10 6 C 0.000000 7 C 1.488747 0.000000 8 O 2.402472 1.215536 0.000000 9 O 2.340994 1.346787 2.260572 0.000000 10 C 3.667467 2.348492 2.645514 1.437261 0.000000 11 H 4.358657 3.227867 3.705061 2.018942 1.090194 12 H 4.020438 2.657838 2.656852 2.089719 1.093364 13 H 4.029554 2.642774 2.624743 2.089996 1.093276 14 C 2.675285 3.851127 4.930385 3.946989 5.329754 15 O 3.531310 4.750916 5.868150 4.751706 6.138366 16 O 3.417950 4.364097 5.349849 4.393281 5.629899 17 C 4.796624 5.756751 6.770242 5.653988 6.841689 18 H 5.401055 6.203677 7.134600 6.070350 7.127882 19 H 5.146716 6.033676 7.138921 5.719516 6.870034 20 H 5.205611 6.347701 7.328341 6.406037 7.674898 21 H 4.351182 5.676776 6.264770 6.415889 7.732693 22 C 4.348860 5.785849 6.341371 6.638094 8.010494 23 C 4.888698 6.208882 6.571097 7.206427 8.508697 24 C 5.960129 7.275912 7.668430 8.207533 9.517403 25 C 6.501459 7.898619 8.462471 8.664201 10.035112 26 C 6.114672 7.579846 8.294546 8.207063 9.626155 27 C 5.089413 6.576259 7.305200 7.220413 8.644800 28 H 5.119783 6.594149 7.432902 7.084021 8.514399 29 H 6.841148 8.304066 9.105782 8.802986 10.230761 30 H 7.454864 8.823456 9.382931 9.557929 10.915073 31 H 6.600783 7.812828 8.077829 8.811569 10.056250 32 H 4.793628 5.963577 6.130843 7.094263 8.303575 33 H 3.709268 4.622152 4.821729 5.615614 6.700262 34 H 2.929480 3.352640 3.089508 4.633620 5.504644 35 H 2.259772 2.468858 2.260063 3.744526 4.611449 36 C 2.715507 3.685635 4.048868 4.645003 5.813715 37 C 3.100671 4.270800 4.938751 4.924525 6.213845 38 C 4.433706 5.485985 6.116243 6.031899 7.249959 39 C 5.259028 6.125958 6.534577 6.786229 7.870424 40 C 5.044062 5.735426 5.893096 6.587733 7.559803 41 C 3.916787 4.579314 4.652446 5.584229 6.565656 42 H 4.225931 4.643913 4.430853 5.770125 6.596675 43 H 5.977811 6.533681 6.543230 7.411975 8.271246 44 H 6.300515 7.139581 7.554441 7.725729 8.774185 45 H 5.042304 6.142340 6.902725 6.515498 7.763745 46 H 2.800400 4.120329 4.986940 4.605857 5.988416 11 12 13 14 15 11 H 0.000000 12 H 1.795799 0.000000 13 H 1.795868 1.780773 0.000000 14 C 5.579729 5.692001 6.012162 0.000000 15 O 6.278516 6.642454 6.750367 1.229393 0.000000 16 O 5.840654 5.768053 6.467977 1.365033 2.284031 17 C 6.904419 6.993728 7.725694 2.353943 2.650093 18 H 7.171877 7.130018 8.083201 3.238544 3.711125 19 H 6.776450 7.142844 7.755545 2.618367 2.567369 20 H 7.809271 7.852189 8.494818 2.699131 2.721257 21 H 8.294612 7.799259 8.287735 3.367453 3.805556 22 C 8.620185 8.295437 8.332622 3.900833 3.932676 23 C 9.211896 8.813896 8.663686 5.050122 5.083211 24 C 10.173956 9.921548 9.603391 5.985919 5.770383 25 C 10.572551 10.514457 10.192478 6.000488 5.518908 26 C 10.070990 10.095105 9.921039 5.081722 4.488992 27 C 9.112935 9.021688 9.030431 3.945484 3.572924 28 H 8.887669 8.871312 9.016538 3.433705 2.981338 29 H 10.582171 10.745407 10.565598 5.488822 4.702769 30 H 11.427359 11.445339 11.023723 6.950612 6.365854 31 H 10.764286 10.461127 10.038798 6.927547 6.750289 32 H 9.103225 8.524596 8.392863 5.444632 5.685540 33 H 7.464941 6.525480 7.179847 4.079030 4.995517 34 H 6.463029 5.356140 5.688600 4.741476 5.689220 35 H 5.558438 4.852299 4.477172 4.734664 5.438851 36 C 6.537719 6.313794 5.750755 4.226759 4.472325 37 C 6.747837 6.843664 6.262235 3.726521 3.599374 38 C 7.708116 7.979009 7.188428 4.856866 4.448689 39 C 8.409918 8.592779 7.629360 6.118122 5.810550 40 C 8.243259 8.180283 7.214714 6.439482 6.390672 41 C 7.346224 7.071234 6.284581 5.631522 5.826768 42 H 7.478605 6.983984 6.229909 6.257537 6.615030 43 H 8.984837 8.874331 7.816033 7.509021 7.477605 44 H 9.257072 9.546099 8.491036 7.012404 6.577429 45 H 8.095680 8.544527 7.776631 4.945411 4.279032 46 H 6.422010 6.600034 6.218806 2.732068 2.515771 16 17 18 19 20 16 O 0.000000 17 C 1.431932 0.000000 18 H 2.017017 1.091044 0.000000 19 H 2.090329 1.093391 1.795414 0.000000 20 H 2.092558 1.095205 1.792063 1.778245 0.000000 21 H 3.347576 3.839712 4.318431 4.734421 3.314417 22 C 4.563017 5.175178 5.939645 5.786792 4.626414 23 C 5.816922 6.541262 7.302500 7.126293 6.031586 24 C 6.867976 7.460988 8.300574 7.930550 6.863857 25 C 6.907107 7.264976 8.169333 7.610274 6.563996 26 C 5.903189 6.077157 6.992231 6.384772 5.314114 27 C 4.642101 4.904251 5.770041 5.355464 4.180113 28 H 3.963831 3.988862 4.859238 4.416325 3.183802 29 H 6.279165 6.232838 7.166960 6.407173 5.411055 30 H 7.897121 8.190719 9.118868 8.463312 7.464332 31 H 7.835288 8.497404 9.326242 8.970294 7.928570 32 H 6.137244 7.018156 7.694927 7.674638 6.611042 33 H 3.924011 4.931644 5.149712 5.874730 4.865298 34 H 4.994333 6.309532 6.647669 7.047977 6.467015 35 H 5.477758 6.848666 7.424366 7.303834 7.085012 36 C 5.320626 6.469777 7.282365 6.804808 6.467768 37 C 4.993684 5.937347 6.878062 6.114156 5.857185 38 C 6.173037 6.962139 7.967031 7.015880 6.791818 39 C 7.408207 8.277447 9.254493 8.375878 8.104065 40 C 7.639279 8.674458 9.567239 8.898443 8.562950 41 C 6.719067 7.873215 8.679375 8.203163 7.840419 42 H 7.224182 8.461406 9.181784 8.869197 8.474830 43 H 8.690886 9.746966 10.626145 9.982711 9.629528 44 H 8.325835 9.109111 10.119130 9.138958 8.891480 45 H 6.274203 6.868588 7.924716 6.792581 6.643803 46 H 4.038227 4.901847 5.873473 5.039883 4.840877 21 22 23 24 25 21 H 0.000000 22 C 2.134124 0.000000 23 C 3.350786 1.409991 0.000000 24 C 4.494483 2.432009 1.390227 0.000000 25 C 4.762171 2.809911 2.416722 1.398005 0.000000 26 C 4.012363 2.433085 2.793844 2.420075 1.397522 27 C 2.660414 1.410194 2.425443 2.793248 2.416784 28 H 2.489576 2.159675 3.408781 3.878955 3.401782 29 H 4.713430 3.415219 3.880323 3.405854 2.158316 30 H 5.823712 3.896694 3.400589 2.157801 1.086794 31 H 5.430926 3.413842 2.147061 1.086189 2.158190 32 H 3.670932 2.157493 1.084767 2.151588 3.401435 33 H 2.308391 3.455647 4.089475 5.471943 6.214247 34 H 4.171509 4.358945 4.461864 5.762246 6.765265 35 H 5.266896 4.721910 4.606957 5.609307 6.544892 36 C 4.713459 3.445829 3.222843 3.922424 4.672830 37 C 4.629896 3.211500 3.271387 3.703953 4.034726 38 C 5.693327 3.977025 3.774562 3.683163 3.780743 39 C 6.664586 4.797465 4.194306 3.888028 4.224543 40 C 6.730849 4.960997 4.157375 4.093170 4.833877 41 C 5.858050 4.369395 3.704581 4.110127 5.033328 42 H 6.278261 4.969880 4.223161 4.744915 5.829821 43 H 7.667731 5.866042 4.907411 4.712869 5.516979 44 H 7.563744 5.617701 4.963293 4.391246 4.535183 45 H 5.979811 4.322261 4.317209 4.060014 3.766850 46 H 4.066663 3.006568 3.524660 4.091177 4.200298 26 27 28 29 30 26 C 0.000000 27 C 1.391409 0.000000 28 H 2.152358 1.085841 0.000000 29 H 1.086495 2.148538 2.475762 0.000000 30 H 2.157579 3.401014 4.298991 2.487244 0.000000 31 H 3.405279 3.879370 4.965116 4.304739 2.486745 32 H 3.878439 3.406971 4.302902 4.964933 4.298411 33 H 5.829242 4.554772 4.621526 6.701291 7.291405 34 H 6.707576 5.636255 5.943551 7.677280 7.769760 35 H 6.632038 5.822415 6.236665 7.550086 7.419451 36 C 4.829863 4.297636 4.872669 5.703804 5.473147 37 C 3.984016 3.604368 4.097108 4.696195 4.780855 38 C 3.973514 4.077718 4.678499 4.533732 4.240305 39 C 4.812678 5.081400 5.834421 5.430609 4.486022 40 C 5.532516 5.597033 6.406770 6.321098 5.211383 41 C 5.538313 5.260352 5.993616 6.436958 5.658441 42 H 6.390616 6.027706 6.764885 7.345599 6.468821 43 H 6.376042 6.537138 7.399871 7.159728 5.759802 44 H 5.228777 5.735079 6.498761 5.705462 4.538457 45 H 3.760446 4.055709 4.528624 4.069019 4.090109 46 H 3.776929 3.172897 3.400093 4.376604 5.023854 31 32 33 34 35 31 H 0.000000 32 H 2.475441 0.000000 33 H 6.141725 3.765322 0.000000 34 H 6.165239 3.795287 2.285933 0.000000 35 H 5.900832 4.088713 4.095829 2.209858 0.000000 36 C 4.299244 3.113566 4.512785 3.513656 2.119712 37 C 4.278417 3.610137 5.063105 4.578949 3.363711 38 C 4.085350 4.244810 6.344871 5.850639 4.476221 39 C 3.908631 4.452482 7.067581 6.260279 4.705560 40 C 3.924973 4.061918 6.693476 5.535388 3.913683 41 C 4.124041 3.391388 5.492612 4.165182 2.557895 42 H 4.630672 3.641115 5.526512 3.872262 2.334864 43 H 4.307529 4.696525 7.509617 6.205162 4.581448 44 H 4.280685 5.291778 8.099494 7.334420 5.761398 45 H 4.562467 4.975778 6.948811 6.703802 5.426507 46 H 4.860913 4.003468 4.764145 4.661962 3.765955 36 37 38 39 40 36 C 0.000000 37 C 1.399646 0.000000 38 C 2.427671 1.395721 0.000000 39 C 2.821930 2.426393 1.394545 0.000000 40 C 2.442406 2.792074 2.407358 1.395546 0.000000 41 C 1.407019 2.406699 2.771781 2.414232 1.393872 42 H 2.158278 3.393306 3.859523 3.396381 2.148030 43 H 3.421496 3.879078 3.397703 2.159918 1.087087 44 H 3.908827 3.411111 2.158504 1.086912 2.159125 45 H 3.403654 2.144507 1.086538 2.156103 3.395825 46 H 2.165691 1.083934 2.137866 3.395687 3.875595 41 42 43 44 45 41 C 0.000000 42 H 1.087838 0.000000 43 H 2.150905 2.466263 0.000000 44 H 3.401847 4.296058 2.495057 0.000000 45 H 3.858243 4.945972 4.302166 2.490413 0.000000 46 H 3.401446 4.306038 4.962654 4.288366 2.440999 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.647227 1.324865 1.020731 2 6 0 -0.555487 0.515021 2.205927 3 6 0 -0.051993 -0.797220 2.401286 4 6 0 0.866465 -1.545077 1.687712 5 6 0 -1.627648 -0.769911 -0.330429 6 6 0 -1.918321 0.363555 0.139169 7 6 0 -3.201626 1.112517 0.231637 8 8 0 -3.475154 1.924647 1.093702 9 8 0 -4.046948 0.753776 -0.753539 10 6 0 -5.329456 1.401629 -0.719240 11 1 0 -5.868458 1.014718 -1.584283 12 1 0 -5.858951 1.157858 0.205777 13 1 0 -5.214887 2.486606 -0.789594 14 6 0 -1.269030 -2.049425 -0.816393 15 8 0 -0.513890 -2.258841 -1.763662 16 8 0 -1.921454 -3.042592 -0.144620 17 6 0 -1.648286 -4.364508 -0.622475 18 1 0 -2.308614 -5.019964 -0.052633 19 1 0 -1.856970 -4.445730 -1.692690 20 1 0 -0.602579 -4.638789 -0.447143 21 1 0 0.772002 -2.626324 1.799160 22 6 0 2.072592 -1.145025 0.981417 23 6 0 2.802835 0.001703 1.355362 24 6 0 4.011366 0.302883 0.737727 25 6 0 4.508983 -0.524451 -0.273368 26 6 0 3.795486 -1.663391 -0.656520 27 6 0 2.596014 -1.980668 -0.026739 28 1 0 2.033456 -2.856856 -0.334752 29 1 0 4.177726 -2.307440 -1.443644 30 1 0 5.454145 -0.287016 -0.754424 31 1 0 4.568435 1.183290 1.044914 32 1 0 2.423874 0.632898 2.152043 33 1 0 -0.609148 -1.362769 3.149908 34 1 0 -1.279450 0.814615 2.962331 35 1 0 -1.238682 2.210557 1.249684 36 6 0 0.426517 1.728748 0.029787 37 6 0 0.860608 0.997089 -1.081631 38 6 0 1.813764 1.527618 -1.952303 39 6 0 2.348891 2.797474 -1.738148 40 6 0 1.920645 3.541737 -0.638045 41 6 0 0.964356 3.013752 0.227762 42 1 0 0.623423 3.608002 1.072761 43 1 0 2.320242 4.536439 -0.457358 44 1 0 3.086183 3.206102 -2.424296 45 1 0 2.134128 0.936729 -2.805990 46 1 0 0.466995 0.007662 -1.284155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2744160 0.1790525 0.1361980 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2302.2724897945 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.82D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999464 0.012385 -0.002511 0.030190 Ang= 3.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12294605 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.001485544 -0.004668647 0.002372683 2 6 0.002005687 0.001764198 0.001829095 3 6 -0.001376066 0.002210987 -0.005817763 4 6 -0.002077211 -0.001035846 0.000036725 5 6 0.014752844 -0.005772319 0.004659547 6 6 -0.009547420 0.007824346 -0.000032754 7 6 0.000863313 -0.000977678 -0.000790102 8 8 0.000069729 0.000310231 -0.000255791 9 8 -0.000387353 0.000713583 0.001025784 10 6 -0.000021563 -0.000221249 -0.000163814 11 1 -0.000087519 -0.000081303 -0.000038067 12 1 -0.000007037 0.000004534 -0.000035666 13 1 0.000027991 -0.000011692 0.000018650 14 6 -0.000910339 0.000106249 -0.006137867 15 8 -0.001700121 0.000437109 0.001623077 16 8 -0.000453638 0.000428046 0.001493222 17 6 0.000281823 -0.000239185 0.000110062 18 1 0.000047442 -0.000028222 0.000057877 19 1 -0.000015378 -0.000009287 0.000131637 20 1 0.000013691 0.000058918 -0.000069060 21 1 -0.000721518 -0.001139424 -0.000312554 22 6 -0.000514620 -0.000753368 -0.001726535 23 6 0.000108126 0.000338978 -0.000198369 24 6 0.000152016 -0.000069305 0.000184008 25 6 -0.000260192 0.000138768 0.000168926 26 6 0.000424672 -0.000431085 -0.000141212 27 6 -0.000192789 0.001004222 0.000011140 28 1 0.000349291 -0.000118552 0.000285746 29 1 0.000024784 0.000047032 -0.000018675 30 1 0.000010816 -0.000065504 0.000010588 31 1 -0.000018210 0.000001778 -0.000095885 32 1 -0.000179039 -0.000105891 0.000030771 33 1 -0.000238770 0.000125391 -0.000098023 34 1 0.000073595 0.000043053 -0.000315177 35 1 -0.001127791 0.000284192 0.001614919 36 6 -0.001507329 0.000503116 -0.000039276 37 6 0.000107598 -0.000047898 0.001349437 38 6 0.000269126 -0.000098901 -0.000404995 39 6 0.000015306 -0.000026889 0.000122774 40 6 0.000066419 0.000106289 0.000610660 41 6 0.000236374 -0.000198759 -0.000198424 42 1 0.000005281 -0.000026408 -0.000001050 43 1 0.000007819 -0.000038762 -0.000070400 44 1 0.000015059 -0.000003860 -0.000049263 45 1 -0.000053804 -0.000010661 -0.000028492 46 1 -0.000016638 -0.000270326 -0.000708115 ------------------------------------------------------------------- Cartesian Forces: Max 0.014752844 RMS 0.002050415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009986519 RMS 0.001101468 Search for a saddle point. Step number 52 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02683 -0.00252 0.00270 0.00466 0.01170 Eigenvalues --- 0.01194 0.01290 0.01422 0.01625 0.01704 Eigenvalues --- 0.01806 0.01837 0.01906 0.02003 0.02112 Eigenvalues --- 0.02125 0.02127 0.02137 0.02140 0.02150 Eigenvalues --- 0.02151 0.02153 0.02159 0.02163 0.02165 Eigenvalues --- 0.02180 0.02197 0.02300 0.02309 0.02400 Eigenvalues --- 0.02509 0.02827 0.03093 0.03664 0.04505 Eigenvalues --- 0.04751 0.05442 0.05653 0.06664 0.06967 Eigenvalues --- 0.07453 0.07891 0.08458 0.09661 0.10164 Eigenvalues --- 0.10173 0.10638 0.10644 0.13876 0.15607 Eigenvalues --- 0.15963 0.15995 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16004 Eigenvalues --- 0.16010 0.16014 0.16020 0.16027 0.16050 Eigenvalues --- 0.16055 0.16124 0.18402 0.20578 0.22001 Eigenvalues --- 0.22010 0.22021 0.22032 0.22286 0.23524 Eigenvalues --- 0.23799 0.24849 0.24915 0.25030 0.25078 Eigenvalues --- 0.25194 0.26038 0.28923 0.29895 0.31529 Eigenvalues --- 0.32291 0.33072 0.34422 0.34437 0.34444 Eigenvalues --- 0.34452 0.34455 0.34491 0.34754 0.34758 Eigenvalues --- 0.34778 0.34780 0.34891 0.35039 0.35149 Eigenvalues --- 0.35153 0.35175 0.35179 0.35182 0.35188 Eigenvalues --- 0.35213 0.35468 0.35985 0.36487 0.37889 Eigenvalues --- 0.38265 0.39822 0.40115 0.41603 0.41772 Eigenvalues --- 0.42033 0.42160 0.45039 0.45345 0.45724 Eigenvalues --- 0.45937 0.46395 0.46414 0.46470 0.46737 Eigenvalues --- 0.47713 0.54770 0.55247 0.61714 0.64753 Eigenvalues --- 0.96873 0.97841 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D13 D14 1 -0.59545 -0.42482 -0.20271 0.20109 0.17888 D6 D43 D25 D52 A24 1 -0.16469 0.15884 0.14687 0.14431 -0.13710 RFO step: Lambda0=4.250041250D-04 Lambda=-2.52996918D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05742559 RMS(Int)= 0.03310888 Iteration 2 RMS(Cart)= 0.01294263 RMS(Int)= 0.00816776 Iteration 3 RMS(Cart)= 0.00396481 RMS(Int)= 0.00114032 Iteration 4 RMS(Cart)= 0.00059283 RMS(Int)= 0.00113692 Iteration 5 RMS(Cart)= 0.00000331 RMS(Int)= 0.00113692 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00113692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71815 -0.00472 0.00000 -0.01155 -0.01046 2.70769 R2 3.44166 -0.00117 0.00000 0.02521 0.02482 3.46648 R3 2.05858 0.00006 0.00000 -0.00043 -0.00043 2.05815 R4 2.86468 -0.00060 0.00000 0.00001 0.00001 2.86468 R5 2.68158 -0.00625 0.00000 -0.00772 -0.00652 2.67506 R6 2.05800 -0.00012 0.00000 0.00028 0.00028 2.05829 R7 2.61305 -0.00208 0.00000 0.00190 0.00233 2.61538 R8 2.06206 -0.00013 0.00000 0.00024 0.00024 2.06230 R9 6.23735 -0.00133 0.00000 -0.02485 -0.02544 6.21191 R10 2.06183 -0.00014 0.00000 -0.00000 -0.00000 2.06183 R11 2.74735 0.00027 0.00000 0.00003 0.00003 2.74738 R12 2.38267 0.00999 0.00000 0.00503 0.00409 2.38676 R13 2.67376 -0.00355 0.00000 -0.00006 -0.00006 2.67370 R14 2.81332 0.00004 0.00000 0.00091 0.00091 2.81423 R15 2.29703 -0.00012 0.00000 0.00030 0.00030 2.29733 R16 2.54506 -0.00100 0.00000 0.00136 0.00136 2.54642 R17 2.71603 0.00037 0.00000 0.00018 0.00018 2.71621 R18 2.06017 -0.00001 0.00000 0.00012 0.00012 2.06029 R19 2.06616 -0.00002 0.00000 -0.00010 -0.00010 2.06606 R20 2.06599 -0.00003 0.00000 -0.00005 -0.00005 2.06594 R21 2.32322 -0.00134 0.00000 -0.00092 -0.00092 2.32230 R22 2.57954 0.00083 0.00000 -0.00039 -0.00039 2.57915 R23 2.70596 0.00041 0.00000 0.00040 0.00040 2.70636 R24 2.06177 0.00005 0.00000 -0.00004 -0.00004 2.06174 R25 2.06621 -0.00011 0.00000 0.00019 0.00019 2.06640 R26 2.06964 0.00000 0.00000 -0.00032 -0.00032 2.06932 R27 2.66450 0.00014 0.00000 0.00016 0.00017 2.66466 R28 2.66488 0.00053 0.00000 0.00001 0.00001 2.66489 R29 2.62715 -0.00002 0.00000 -0.00019 -0.00019 2.62696 R30 2.04991 0.00020 0.00000 0.00015 0.00015 2.05006 R31 2.64185 -0.00005 0.00000 -0.00002 -0.00002 2.64183 R32 2.05260 0.00002 0.00000 -0.00001 -0.00001 2.05259 R33 2.64093 0.00015 0.00000 0.00004 0.00004 2.64097 R34 2.05374 -0.00006 0.00000 -0.00002 -0.00002 2.05373 R35 2.62938 -0.00026 0.00000 -0.00018 -0.00018 2.62921 R36 2.05318 0.00004 0.00000 -0.00004 -0.00004 2.05314 R37 2.05194 0.00034 0.00000 0.00008 0.00008 2.05202 R38 2.64495 0.00002 0.00000 0.00001 0.00001 2.64496 R39 2.65888 -0.00046 0.00000 0.00009 0.00009 2.65897 R40 2.63753 -0.00001 0.00000 0.00046 0.00046 2.63799 R41 2.04834 -0.00001 0.00000 -0.00070 -0.00070 2.04764 R42 2.63531 -0.00001 0.00000 -0.00035 -0.00035 2.63496 R43 2.05326 -0.00005 0.00000 0.00000 0.00000 2.05326 R44 2.63720 0.00014 0.00000 0.00012 0.00012 2.63732 R45 2.05397 0.00002 0.00000 0.00001 0.00001 2.05397 R46 2.63404 -0.00006 0.00000 -0.00017 -0.00017 2.63387 R47 2.05430 -0.00001 0.00000 0.00003 0.00003 2.05433 R48 2.05572 0.00000 0.00000 -0.00019 -0.00019 2.05553 A1 1.71749 0.00158 0.00000 0.00456 0.00415 1.72165 A2 1.89570 -0.00082 0.00000 0.00562 0.00614 1.90183 A3 2.26980 -0.00100 0.00000 -0.00362 -0.00413 2.26567 A4 1.72334 0.00083 0.00000 -0.00475 -0.00527 1.71807 A5 1.89501 -0.00100 0.00000 -0.00784 -0.00693 1.88808 A6 1.88110 0.00093 0.00000 0.00414 0.00407 1.88516 A7 2.28726 -0.00024 0.00000 -0.00443 -0.00510 2.28216 A8 1.95521 0.00001 0.00000 0.00379 0.00395 1.95915 A9 1.97648 0.00031 0.00000 -0.00094 -0.00036 1.97612 A10 2.29798 0.00130 0.00000 0.00774 0.00525 2.30323 A11 1.97422 -0.00067 0.00000 -0.00436 -0.00311 1.97110 A12 1.99640 -0.00052 0.00000 -0.00481 -0.00354 1.99286 A13 1.25203 0.00201 0.00000 0.00880 0.00864 1.26067 A14 2.01059 -0.00031 0.00000 -0.00714 -0.00572 2.00487 A15 2.28224 -0.00102 0.00000 0.00445 0.00304 2.28528 A16 1.80264 -0.00109 0.00000 -0.01608 -0.01633 1.78631 A17 1.83923 -0.00131 0.00000 0.00196 0.00233 1.84156 A18 1.97593 0.00132 0.00000 0.00320 0.00319 1.97912 A19 1.72906 -0.00488 0.00000 -0.00620 -0.00639 1.72266 A20 1.37566 0.00232 0.00000 -0.03354 -0.03031 1.34535 A21 3.10425 -0.00260 0.00000 -0.03826 -0.03737 3.06688 A22 2.08735 0.00238 0.00000 0.02025 0.02005 2.10740 A23 1.88179 -0.00047 0.00000 -0.00980 -0.00990 1.87190 A24 2.31055 -0.00195 0.00000 -0.00813 -0.00826 2.30230 A25 2.18236 0.00004 0.00000 0.00567 0.00567 2.18802 A26 1.94078 -0.00014 0.00000 -0.00334 -0.00334 1.93744 A27 2.15977 0.00010 0.00000 -0.00228 -0.00228 2.15750 A28 2.00706 0.00004 0.00000 0.00141 0.00141 2.00847 A29 1.83617 0.00020 0.00000 0.00002 0.00002 1.83619 A30 1.93032 0.00001 0.00000 0.00040 0.00040 1.93072 A31 1.93081 -0.00005 0.00000 0.00023 0.00023 1.93104 A32 1.93130 -0.00007 0.00000 0.00003 0.00003 1.93133 A33 1.93153 -0.00005 0.00000 -0.00030 -0.00030 1.93122 A34 1.90335 -0.00003 0.00000 -0.00036 -0.00036 1.90299 A35 2.18263 -0.00054 0.00000 -0.00273 -0.00273 2.17990 A36 1.94743 0.00031 0.00000 0.00236 0.00236 1.94979 A37 2.15177 0.00036 0.00000 0.00052 0.00052 2.15229 A38 2.00013 0.00046 0.00000 0.00081 0.00081 2.00094 A39 1.83884 0.00009 0.00000 0.00005 0.00005 1.83890 A40 1.93779 0.00010 0.00000 -0.00029 -0.00029 1.93750 A41 1.93898 -0.00008 0.00000 0.00043 0.00043 1.93941 A42 1.92952 -0.00004 0.00000 -0.00062 -0.00062 1.92890 A43 1.92176 0.00001 0.00000 0.00062 0.00062 1.92238 A44 1.89687 -0.00007 0.00000 -0.00019 -0.00019 1.89668 A45 2.12306 0.00003 0.00000 -0.00028 -0.00029 2.12277 A46 2.08539 0.00027 0.00000 0.00029 0.00028 2.08568 A47 2.07065 -0.00032 0.00000 -0.00056 -0.00057 2.07009 A48 2.10434 0.00002 0.00000 0.00025 0.00025 2.10458 A49 2.07954 -0.00007 0.00000 0.00017 0.00017 2.07971 A50 2.09892 0.00005 0.00000 -0.00049 -0.00049 2.09843 A51 2.09732 0.00012 0.00000 0.00001 0.00001 2.09734 A52 2.08954 -0.00006 0.00000 -0.00017 -0.00017 2.08937 A53 2.09632 -0.00006 0.00000 0.00015 0.00015 2.09647 A54 2.09308 0.00005 0.00000 -0.00002 -0.00002 2.09305 A55 2.09486 0.00000 0.00000 -0.00000 -0.00000 2.09486 A56 2.09521 -0.00006 0.00000 0.00002 0.00002 2.09522 A57 2.09654 -0.00018 0.00000 -0.00024 -0.00024 2.09630 A58 2.09683 0.00005 0.00000 0.00014 0.00014 2.09697 A59 2.08980 0.00013 0.00000 0.00009 0.00009 2.08990 A60 2.10416 0.00030 0.00000 0.00049 0.00049 2.10465 A61 2.08134 -0.00001 0.00000 0.00022 0.00022 2.08156 A62 2.09697 -0.00028 0.00000 -0.00069 -0.00069 2.09628 A63 2.21365 -0.00133 0.00000 0.00007 0.00007 2.21372 A64 2.00656 0.00105 0.00000 -0.00001 -0.00001 2.00655 A65 2.06076 0.00029 0.00000 -0.00008 -0.00008 2.06067 A66 2.10418 -0.00001 0.00000 0.00009 0.00009 2.10428 A67 2.10937 0.00006 0.00000 -0.00018 -0.00019 2.10918 A68 2.06963 -0.00006 0.00000 0.00010 0.00010 2.06973 A69 2.10875 -0.00022 0.00000 -0.00006 -0.00006 2.10869 A70 2.07690 0.00013 0.00000 0.00011 0.00011 2.07701 A71 2.09754 0.00009 0.00000 -0.00005 -0.00005 2.09749 A72 2.08166 0.00006 0.00000 -0.00014 -0.00014 2.08152 A73 2.10098 -0.00004 0.00000 0.00016 0.00016 2.10114 A74 2.10052 -0.00002 0.00000 -0.00003 -0.00003 2.10049 A75 2.09228 0.00009 0.00000 0.00033 0.00033 2.09261 A76 2.10159 -0.00005 0.00000 -0.00022 -0.00022 2.10137 A77 2.08926 -0.00004 0.00000 -0.00012 -0.00012 2.08913 A78 2.11858 -0.00022 0.00000 -0.00016 -0.00016 2.11841 A79 2.08104 0.00009 0.00000 -0.00020 -0.00020 2.08085 A80 2.08356 0.00014 0.00000 0.00036 0.00036 2.08392 D1 1.20072 -0.00049 0.00000 -0.01419 -0.01297 1.18775 D2 -1.53003 -0.00081 0.00000 -0.00953 -0.00874 -1.53878 D3 2.98499 0.00082 0.00000 -0.01634 -0.01570 2.96929 D4 0.25423 0.00050 0.00000 -0.01168 -0.01147 0.24277 D5 -0.94632 -0.00001 0.00000 -0.00489 -0.00423 -0.95055 D6 2.60611 -0.00033 0.00000 -0.00022 -0.00000 2.60611 D7 -1.23168 0.00051 0.00000 0.02788 0.02891 -1.20277 D8 1.83101 -0.00004 0.00000 0.05353 0.05402 1.88503 D9 3.12401 0.00083 0.00000 0.02209 0.02280 -3.13638 D10 -0.09648 0.00028 0.00000 0.04774 0.04791 -0.04858 D11 1.16604 -0.00024 0.00000 0.02194 0.02263 1.18867 D12 -2.05446 -0.00079 0.00000 0.04759 0.04774 -2.00672 D13 1.49640 0.00083 0.00000 0.02317 0.02311 1.51951 D14 -1.71872 0.00102 0.00000 0.02271 0.02266 -1.69606 D15 -0.57956 0.00037 0.00000 0.02812 0.02803 -0.55153 D16 2.48851 0.00055 0.00000 0.02767 0.02757 2.51608 D17 -2.43009 -0.00056 0.00000 0.03508 0.03523 -2.39486 D18 0.63798 -0.00038 0.00000 0.03462 0.03477 0.67275 D19 0.41783 -0.00038 0.00000 -0.01063 -0.01019 0.40763 D20 -2.52714 -0.00106 0.00000 -0.00031 -0.00039 -2.52754 D21 -3.13849 -0.00011 0.00000 -0.01449 -0.01368 3.13101 D22 0.19972 -0.00080 0.00000 -0.00417 -0.00388 0.19584 D23 -1.03671 -0.00133 0.00000 -0.00410 -0.00512 -1.04183 D24 -2.71986 -0.00105 0.00000 0.00840 0.00811 -2.71175 D25 0.61844 -0.00115 0.00000 0.00476 0.00450 0.62294 D26 1.90630 -0.00065 0.00000 -0.01446 -0.01497 1.89134 D27 0.22315 -0.00037 0.00000 -0.00197 -0.00173 0.22142 D28 -2.72173 -0.00047 0.00000 -0.00561 -0.00534 -2.72707 D29 0.58439 -0.00093 0.00000 0.01034 0.01456 0.59895 D30 -2.55124 -0.00049 0.00000 0.00395 -0.00461 -2.55585 D31 2.54796 -0.00074 0.00000 0.00799 0.01368 2.56165 D32 -0.58767 -0.00030 0.00000 0.00161 -0.00549 -0.59316 D33 -1.65811 -0.00030 0.00000 0.00525 0.01100 -1.64711 D34 1.48944 0.00014 0.00000 -0.00114 -0.00818 1.48127 D35 0.46880 -0.00065 0.00000 -0.00438 -0.00433 0.46447 D36 -2.77110 -0.00079 0.00000 -0.01103 -0.01098 -2.78208 D37 1.84639 0.00082 0.00000 0.00940 0.00942 1.85581 D38 -1.39351 0.00068 0.00000 0.00275 0.00277 -1.39074 D39 -2.47916 -0.00061 0.00000 -0.00703 -0.00711 -2.48627 D40 0.56412 -0.00075 0.00000 -0.01368 -0.01376 0.55037 D41 0.43907 -0.00141 0.00000 -0.02796 -0.03042 0.40865 D42 -2.60075 -0.00087 0.00000 -0.06152 -0.06314 -2.66389 D43 0.59633 -0.00076 0.00000 -0.36136 -0.36105 0.23527 D44 -2.44350 -0.00022 0.00000 -0.39492 -0.39377 -2.83727 D45 -1.66851 0.00159 0.00000 0.02273 0.02287 -1.64564 D46 1.52770 -0.00098 0.00000 0.01957 0.01971 1.54742 D47 -1.82681 0.00089 0.00000 0.35718 0.35703 -1.46978 D48 1.36940 -0.00169 0.00000 0.35402 0.35387 1.72327 D49 -0.41094 0.00052 0.00000 0.06786 0.06847 -0.34247 D50 2.75493 0.00049 0.00000 0.06547 0.06607 2.82100 D51 2.63773 0.00017 0.00000 0.09986 0.09926 2.73699 D52 -0.47958 0.00014 0.00000 0.09746 0.09686 -0.38272 D53 3.11220 -0.00002 0.00000 0.00731 0.00731 3.11951 D54 -0.00548 -0.00005 0.00000 0.00482 0.00482 -0.00066 D55 3.12302 0.00002 0.00000 0.00624 0.00624 3.12927 D56 -1.07422 0.00005 0.00000 0.00650 0.00650 -1.06772 D57 1.03656 -0.00001 0.00000 0.00646 0.00646 1.04302 D58 3.09804 0.00125 0.00000 -0.00832 -0.00832 3.08972 D59 0.00993 -0.00124 0.00000 -0.01130 -0.01130 -0.00137 D60 -3.05074 -0.00009 0.00000 -0.01899 -0.01899 -3.06973 D61 -0.96138 -0.00003 0.00000 -0.01986 -0.01986 -0.98123 D62 1.15174 -0.00011 0.00000 -0.02000 -0.02000 1.13174 D63 3.04829 -0.00010 0.00000 -0.00463 -0.00463 3.04367 D64 -0.06337 -0.00008 0.00000 -0.00192 -0.00192 -0.06529 D65 0.00420 0.00000 0.00000 0.00192 0.00192 0.00612 D66 -3.10746 0.00003 0.00000 0.00463 0.00463 -3.10283 D67 -3.06830 0.00007 0.00000 0.00269 0.00269 -3.06561 D68 0.11402 -0.00005 0.00000 0.00200 0.00200 0.11602 D69 -0.02206 -0.00005 0.00000 -0.00374 -0.00374 -0.02580 D70 -3.12293 -0.00016 0.00000 -0.00444 -0.00444 -3.12736 D71 0.01144 0.00002 0.00000 0.00063 0.00063 0.01207 D72 -3.12873 -0.00003 0.00000 0.00016 0.00016 -3.12856 D73 3.12277 -0.00001 0.00000 -0.00209 -0.00209 3.12067 D74 -0.01740 -0.00006 0.00000 -0.00256 -0.00256 -0.01996 D75 -0.00947 0.00001 0.00000 -0.00143 -0.00143 -0.01090 D76 -3.14125 -0.00001 0.00000 -0.00055 -0.00055 3.14139 D77 3.13068 0.00005 0.00000 -0.00096 -0.00096 3.12973 D78 -0.00109 0.00003 0.00000 -0.00008 -0.00008 -0.00117 D79 -0.00835 -0.00005 0.00000 -0.00038 -0.00038 -0.00873 D80 3.13888 0.00003 0.00000 0.00117 0.00117 3.14005 D81 3.12342 -0.00003 0.00000 -0.00126 -0.00126 3.12216 D82 -0.01253 0.00005 0.00000 0.00029 0.00029 -0.01224 D83 0.02427 0.00007 0.00000 0.00300 0.00300 0.02727 D84 3.12477 0.00019 0.00000 0.00372 0.00372 3.12849 D85 -3.12294 -0.00001 0.00000 0.00146 0.00146 -3.12148 D86 -0.02244 0.00011 0.00000 0.00218 0.00218 -0.02026 D87 3.08147 0.00013 0.00000 -0.00064 -0.00064 3.08083 D88 -0.06235 0.00057 0.00000 0.00214 0.00214 -0.06022 D89 0.01542 -0.00009 0.00000 -0.00017 -0.00017 0.01525 D90 -3.12840 0.00036 0.00000 0.00260 0.00260 -3.12580 D91 -3.09551 -0.00026 0.00000 -0.00153 -0.00153 -3.09703 D92 0.04246 -0.00007 0.00000 -0.00082 -0.00082 0.04164 D93 -0.02060 -0.00017 0.00000 -0.00193 -0.00193 -0.02253 D94 3.11737 0.00002 0.00000 -0.00123 -0.00123 3.11614 D95 -0.00506 0.00026 0.00000 0.00184 0.00184 -0.00322 D96 3.13930 0.00019 0.00000 0.00101 0.00101 3.14031 D97 3.13871 -0.00017 0.00000 -0.00088 -0.00088 3.13784 D98 -0.00011 -0.00024 0.00000 -0.00171 -0.00171 -0.00182 D99 -0.00079 -0.00017 0.00000 -0.00140 -0.00140 -0.00219 D100 -3.13486 -0.00008 0.00000 -0.00088 -0.00088 -3.13574 D101 3.13800 -0.00010 0.00000 -0.00056 -0.00056 3.13744 D102 0.00394 -0.00001 0.00000 -0.00004 -0.00004 0.00390 D103 -0.00418 -0.00008 0.00000 -0.00069 -0.00069 -0.00488 D104 -3.13403 0.00010 0.00000 0.00097 0.00097 -3.13305 D105 3.12989 -0.00017 0.00000 -0.00121 -0.00121 3.12867 D106 0.00004 0.00001 0.00000 0.00046 0.00046 0.00050 D107 0.01518 0.00025 0.00000 0.00239 0.00239 0.01757 D108 -3.12278 0.00007 0.00000 0.00168 0.00168 -3.12110 D109 -3.13808 0.00007 0.00000 0.00073 0.00073 -3.13735 D110 0.00715 -0.00011 0.00000 0.00003 0.00003 0.00717 Item Value Threshold Converged? Maximum Force 0.009987 0.000450 NO RMS Force 0.001101 0.000300 NO Maximum Displacement 0.240219 0.001800 NO RMS Displacement 0.054022 0.001200 NO Predicted change in Energy=-1.154367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379309 -0.212517 -0.344633 2 6 0 0.253709 -0.642624 1.016357 3 6 0 1.206234 -0.689340 2.062480 4 6 0 2.383622 0.006761 2.273813 5 6 0 2.678474 -1.624766 -0.564652 6 6 0 1.479823 -1.547132 -0.955070 7 6 0 0.661553 -2.426091 -1.835789 8 8 0 -0.552537 -2.488549 -1.835214 9 8 0 1.446886 -3.178727 -2.631128 10 6 0 0.745124 -4.083313 -3.500177 11 1 0 1.522289 -4.593037 -4.070138 12 1 0 0.160388 -4.800702 -2.918144 13 1 0 0.074797 -3.534780 -4.167231 14 6 0 3.996740 -1.642666 -0.051148 15 8 0 4.871891 -0.826967 -0.332147 16 8 0 4.209686 -2.722545 0.755863 17 6 0 5.546107 -2.839069 1.257297 18 1 0 5.565708 -3.778194 1.812268 19 1 0 6.271216 -2.862167 0.439125 20 1 0 5.792795 -2.003664 1.920883 21 1 0 3.108899 -0.501178 2.911317 22 6 0 2.744550 1.382172 1.971064 23 6 0 1.772980 2.400923 1.890324 24 6 0 2.151481 3.726961 1.714769 25 6 0 3.503901 4.062481 1.601753 26 6 0 4.478676 3.063959 1.678497 27 6 0 4.105807 1.738396 1.877529 28 1 0 4.862430 0.960960 1.924981 29 1 0 5.530703 3.320435 1.589699 30 1 0 3.797208 5.099881 1.464370 31 1 0 1.391814 4.501806 1.666639 32 1 0 0.725054 2.141628 1.997583 33 1 0 1.066568 -1.543689 2.726984 34 1 0 -0.569391 -1.342684 1.153381 35 1 0 -0.523345 -0.488693 -0.887897 36 6 0 0.878474 1.105016 -0.904071 37 6 0 2.204995 1.445091 -1.193401 38 6 0 2.511419 2.676387 -1.775405 39 6 0 1.505065 3.590817 -2.084118 40 6 0 0.177048 3.262970 -1.807318 41 6 0 -0.129169 2.030037 -1.233964 42 1 0 -1.168531 1.775048 -1.039340 43 1 0 -0.622911 3.958744 -2.047647 44 1 0 1.751101 4.545301 -2.542173 45 1 0 3.549951 2.914685 -1.988088 46 1 0 3.015078 0.760406 -0.971845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432850 0.000000 3 C 2.589471 1.415578 0.000000 4 C 3.304786 2.557230 1.384001 0.000000 5 C 2.707216 3.056743 3.153464 3.287202 0.000000 6 C 1.834384 2.491589 3.149011 3.695554 1.263019 7 C 2.683862 3.388484 4.302265 5.076723 2.515130 8 O 2.875846 3.491265 4.639230 5.633090 3.577692 9 O 3.894378 4.599960 5.318357 5.923111 2.863901 10 C 5.007428 5.699026 6.532598 7.263080 4.289475 11 H 5.862998 6.564105 7.276520 7.883257 4.736647 12 H 5.265200 5.725262 6.542455 7.416932 4.686817 13 H 5.073698 5.938532 6.941613 7.704559 4.837961 14 C 3.900932 4.018698 3.628109 3.275393 1.414861 15 O 4.534424 4.814567 4.380664 3.698325 2.345554 16 O 4.709896 4.477017 3.855113 3.617705 2.300758 17 C 6.013382 5.735146 4.909598 4.374170 3.607956 18 H 6.653196 6.219535 5.348705 4.966345 4.315452 19 H 6.507649 6.439717 5.745476 5.168192 3.930206 20 H 6.135683 5.775126 4.773263 3.973516 4.002555 21 H 4.258544 3.429722 2.091904 1.091073 3.678326 22 C 3.674214 3.348963 2.581846 1.453850 3.933942 23 C 3.710448 3.512148 3.146516 2.500392 4.801354 24 C 4.785522 4.814830 4.529691 3.769126 5.840759 25 C 5.641552 5.748431 5.298240 4.260934 6.141614 26 C 5.624336 5.659287 4.994353 3.753680 5.500599 27 C 4.757190 4.609722 3.786242 2.474172 4.394587 28 H 5.160094 4.963607 4.013746 2.678930 4.201656 29 H 6.539133 6.624291 5.916321 4.620884 6.101759 30 H 6.570853 6.762653 6.370711 5.347271 7.112621 31 H 5.224484 5.308796 5.209522 4.643035 6.645979 32 H 3.338790 2.989487 2.872303 2.717501 4.956473 33 H 3.417480 2.097356 1.091322 2.084200 3.666017 34 H 2.102702 1.089198 2.099087 3.434626 3.685083 35 H 1.089124 2.062447 3.425847 4.323463 3.412740 36 C 1.515925 2.670696 3.482465 3.683827 3.287387 37 C 2.607912 3.612354 4.019213 3.757961 3.169153 38 C 3.865070 4.889480 5.268869 4.851741 4.471437 39 C 4.331107 5.394522 5.966852 5.710419 5.557695 40 C 3.776158 4.820029 5.626305 5.668112 5.629504 41 C 2.465463 3.514777 4.477148 4.765738 4.657083 42 H 2.613205 3.477613 4.618875 5.169295 5.155920 43 H 4.615639 5.597246 6.468663 6.582737 6.653871 44 H 5.417364 6.466829 6.992937 6.647717 6.545253 45 H 4.746927 5.704941 5.906700 5.289626 4.836554 46 H 2.878759 3.680570 3.818482 3.391314 2.442981 6 7 8 9 10 6 C 0.000000 7 C 1.489228 0.000000 8 O 2.406534 1.215696 0.000000 9 O 2.339307 1.347506 2.259982 0.000000 10 C 3.667364 2.350225 2.645618 1.437355 0.000000 11 H 4.356947 3.229371 3.705220 2.019086 1.090256 12 H 4.022473 2.657337 2.650858 2.090038 1.093310 13 H 4.030238 2.647470 2.631815 2.090219 1.093247 14 C 2.676018 3.862922 4.959267 3.939230 5.331562 15 O 3.523180 4.748166 5.868943 4.748342 6.137622 16 O 3.429437 4.403838 5.426528 4.394642 5.654092 17 C 4.806073 5.796257 6.846894 5.660285 6.872491 18 H 5.415742 6.259971 7.238801 6.088336 7.180056 19 H 5.160479 6.069078 7.202487 5.727200 6.895432 20 H 5.203966 6.373435 7.389630 6.402227 7.693622 21 H 4.323987 5.677130 6.315483 6.375756 7.715334 22 C 4.329274 5.773549 6.351458 6.608018 7.987722 23 C 4.875382 6.198327 6.572261 7.189045 8.494663 24 C 5.949389 7.258539 7.651579 8.189738 9.495992 25 C 6.488606 7.873831 8.437028 8.636185 9.999725 26 C 6.098439 7.553891 8.275846 8.169195 9.583400 27 C 5.070908 6.557025 7.304225 7.181640 8.608496 28 H 5.101691 6.577452 7.440434 7.039963 8.475213 29 H 6.824859 8.274368 9.081859 8.759684 10.179592 30 H 7.443571 8.795660 9.348360 9.530607 10.876258 31 H 6.593236 7.797182 8.056585 8.801388 10.040840 32 H 4.784850 5.963458 6.145008 7.088878 8.305158 33 H 3.705174 4.664929 4.932334 5.614922 6.732796 34 H 2.947311 3.409418 3.200780 4.664647 5.558291 35 H 2.266602 2.460893 2.213073 3.762572 4.621073 36 C 2.719947 3.658397 3.978509 4.653630 5.803129 37 C 3.088054 4.216743 4.846590 4.901172 6.165686 38 C 4.424393 5.427792 6.005661 6.012308 7.196400 39 C 5.260600 6.080819 6.422957 6.791858 7.840600 40 C 5.055753 5.709726 5.797676 6.617146 7.560182 41 C 3.932273 4.565578 4.578030 5.618472 6.578233 42 H 4.249443 4.651141 4.380768 5.823580 6.636128 43 H 5.994154 6.516199 6.451176 7.454395 8.285894 44 H 6.301605 7.091290 7.435159 7.730528 8.739722 45 H 5.025969 6.073708 6.785921 6.478121 7.689307 46 H 2.771646 4.054533 4.901938 4.552935 5.916651 11 12 13 14 15 11 H 0.000000 12 H 1.795825 0.000000 13 H 1.795708 1.780478 0.000000 14 C 5.565956 5.736763 5.991984 0.000000 15 O 6.275005 6.684027 6.712096 1.228908 0.000000 16 O 5.831906 5.849263 6.480269 1.364826 2.283746 17 C 6.902831 7.091423 7.735939 2.354559 2.651311 18 H 7.184421 7.255330 8.121809 3.239516 3.713440 19 H 6.773601 7.236808 7.750260 2.626936 2.587471 20 H 7.799642 7.934962 8.491464 2.691662 2.703484 21 H 8.246294 7.820630 8.277341 3.296583 3.705988 22 C 8.584472 8.295190 8.305580 3.847982 3.835447 23 C 9.192683 8.808248 8.649299 5.006500 4.996189 24 C 10.152999 9.907037 9.573057 5.946120 5.685838 25 C 10.536372 10.495931 10.136978 5.960175 5.433054 26 C 10.020808 10.081151 9.854443 5.037485 4.397341 27 C 9.062911 9.018017 8.977447 3.894005 3.471404 28 H 8.828639 8.874785 8.958134 3.381328 2.879479 29 H 10.522556 10.729111 10.483470 5.447734 4.618276 30 H 11.391167 11.421666 10.960322 6.913650 6.285694 31 H 10.753781 10.443817 10.017749 6.891369 6.670975 32 H 9.099919 8.525208 8.405319 5.405748 5.606823 33 H 7.463717 6.580028 7.244187 4.039025 4.934821 34 H 6.498082 5.391455 5.790438 4.731853 5.663948 35 H 5.581838 4.814854 4.515579 4.739511 5.434322 36 C 6.550288 6.280895 5.729033 4.242737 4.472923 37 C 6.723146 6.794490 6.179040 3.748244 3.607816 38 C 7.686917 7.920862 7.087775 4.881952 4.464114 39 C 8.421403 8.539400 7.560368 6.142537 5.824238 40 C 8.285341 8.139842 7.196461 6.460607 6.398849 41 C 7.391636 7.041257 6.293873 5.648975 5.829781 42 H 7.548427 6.966809 6.286799 6.271947 6.614930 43 H 9.045734 8.837377 7.818717 7.530138 7.485908 44 H 9.268023 9.487860 8.410620 7.038397 6.594301 45 H 8.050604 8.478286 7.643361 4.972002 4.299956 46 H 6.362954 6.547004 6.107730 2.754287 2.525218 16 17 18 19 20 16 O 0.000000 17 C 1.432143 0.000000 18 H 2.017222 1.091024 0.000000 19 H 2.090388 1.093491 1.795096 0.000000 20 H 2.092916 1.095036 1.792296 1.778067 0.000000 21 H 3.285147 3.760520 4.240597 4.656851 3.231366 22 C 4.524603 5.116352 5.883326 5.727008 4.556117 23 C 5.785712 6.488045 7.250681 7.073911 5.963240 24 C 6.837531 7.405776 8.245836 7.875029 6.792769 25 C 6.873881 7.205599 8.109967 7.547217 6.491456 26 C 5.865767 6.013531 6.929256 6.314127 5.240845 27 C 4.600970 4.838630 5.706868 5.284239 4.104975 28 H 3.919326 3.918346 4.792378 4.336905 3.107183 29 H 6.241633 6.168486 7.102204 6.332200 5.340824 30 H 7.865270 8.131941 9.059186 8.400360 7.392640 31 H 7.807763 8.444771 9.273673 8.918713 7.858397 32 H 6.111032 6.971221 7.649221 7.630640 6.547620 33 H 3.892841 4.889199 5.106073 5.836184 4.816493 34 H 4.990152 6.296768 6.633648 7.043642 6.442311 35 H 5.485765 6.853055 7.428881 7.318498 7.076581 36 C 5.338780 6.481830 7.293450 6.828205 6.464891 37 C 5.018725 5.960115 6.900083 6.144246 5.870688 38 C 6.199991 6.987622 7.991351 7.050942 6.806823 39 C 7.432295 8.296898 9.272162 8.409754 8.106965 40 C 7.658881 8.686400 9.576903 8.927636 8.554153 41 C 6.735882 7.881835 8.686006 8.227867 7.829014 42 H 7.237148 8.464690 9.182600 8.890413 8.455865 43 H 8.709379 9.756521 10.632881 10.011885 9.615655 44 H 8.351243 9.130551 10.138686 9.175519 8.896241 45 H 6.304195 6.900931 7.956168 6.831446 6.670874 46 H 4.067310 4.932687 5.903888 5.071125 4.870695 21 22 23 24 25 21 H 0.000000 22 C 2.136312 0.000000 23 C 3.353997 1.410079 0.000000 24 C 4.497280 2.432171 1.390129 0.000000 25 C 4.764239 2.810172 2.416638 1.397994 0.000000 26 C 4.013270 2.433351 2.793792 2.420067 1.397542 27 C 2.660496 1.410201 2.425116 2.792897 2.416550 28 H 2.487082 2.159851 3.408723 3.878685 3.401399 29 H 4.713442 3.415400 3.880253 3.405885 2.158403 30 H 5.825744 3.896947 3.400487 2.157783 1.086785 31 H 5.433916 3.413896 2.146865 1.086184 2.158270 32 H 3.674513 2.157740 1.084845 2.151269 3.401228 33 H 2.300418 3.456544 4.093773 5.475524 6.215777 34 H 4.162726 4.367568 4.477096 5.780969 6.782962 35 H 5.256175 4.727888 4.619686 5.630301 6.567363 36 C 4.702323 3.438816 3.207516 3.918350 4.681733 37 C 4.631815 3.210750 3.257240 3.696924 4.043609 38 C 5.693791 3.970563 3.749498 3.662591 3.783051 39 C 6.653652 4.781103 4.157381 3.855896 4.219415 40 C 6.710445 4.940206 4.118577 4.064329 4.830004 41 C 5.837421 4.353182 3.676535 4.095844 5.036995 42 H 6.251824 4.952685 4.198469 4.734718 5.834325 43 H 7.642554 5.841965 4.865667 4.680464 5.509942 44 H 7.553219 5.600146 4.924009 4.353336 4.525212 45 H 5.988891 4.321129 4.296936 4.040626 3.769153 46 H 4.084035 3.020015 3.525069 4.094404 4.214980 26 27 28 29 30 26 C 0.000000 27 C 1.391316 0.000000 28 H 2.151889 1.085881 0.000000 29 H 1.086475 2.148493 2.475102 0.000000 30 H 2.157598 3.400811 4.298550 2.487396 0.000000 31 H 3.405328 3.879003 4.964827 4.304876 2.486871 32 H 3.878426 3.406832 4.303153 4.964899 4.298106 33 H 5.828569 4.553090 4.617904 6.699375 7.292984 34 H 6.721401 5.645789 5.950363 7.690657 7.789131 35 H 6.650407 5.834085 6.246626 7.569639 7.445300 36 C 4.844437 4.307453 4.888373 5.724527 5.485205 37 C 4.004766 3.623496 4.125609 4.724711 4.791282 38 C 3.993713 4.094609 4.707738 4.566706 4.245317 39 C 4.824647 5.088219 5.853284 5.456721 4.485863 40 C 5.540263 5.597997 6.417329 6.340714 5.213803 41 C 5.548302 5.263218 6.003159 6.455413 5.667574 42 H 6.398349 6.027281 6.769226 7.360693 6.479324 43 H 6.380515 6.534349 7.406581 7.176677 5.759679 44 H 5.239093 5.740829 6.517924 5.732195 4.532825 45 H 3.785321 4.078679 4.566372 4.109571 4.093371 46 H 3.804312 3.203918 3.441589 4.409494 5.037650 31 32 33 34 35 31 H 0.000000 32 H 2.474780 0.000000 33 H 6.146391 3.772296 0.000000 34 H 6.186100 3.811653 2.278813 0.000000 35 H 5.924404 4.099156 4.087566 2.213196 0.000000 36 C 4.290717 3.085077 4.498396 3.510079 2.122560 37 C 4.264341 3.585773 5.059470 4.579989 3.358078 38 C 4.053805 4.208622 6.337833 5.849967 4.473834 39 C 3.861465 4.401006 7.049974 6.254935 4.710392 40 C 3.883137 4.004371 6.667466 5.525845 3.925667 41 C 4.103235 3.344406 5.467212 4.155534 2.572768 42 H 4.616590 3.597630 5.494986 3.858400 2.358755 43 H 4.260276 4.634955 7.478516 6.193108 4.597241 44 H 4.224343 5.238301 8.081360 7.328722 5.766353 45 H 4.531395 4.946033 6.948107 6.705446 5.420806 46 H 4.857433 3.996184 4.773560 4.667761 3.753362 36 37 38 39 40 36 C 0.000000 37 C 1.399651 0.000000 38 C 2.427950 1.395963 0.000000 39 C 2.822116 2.426401 1.394359 0.000000 40 C 2.442257 2.791801 2.407154 1.395612 0.000000 41 C 1.407067 2.406684 2.771936 2.414439 1.393782 42 H 2.158117 3.393123 3.859564 3.396571 2.148088 43 H 3.421357 3.878820 3.397437 2.159856 1.087103 44 H 3.909018 3.411233 2.158439 1.086916 2.159173 45 H 3.403937 2.144794 1.086540 2.155908 3.395653 46 H 2.165277 1.083565 2.137840 3.395367 3.874952 41 42 43 44 45 41 C 0.000000 42 H 1.087737 0.000000 43 H 2.150761 2.466356 0.000000 44 H 3.401966 4.296167 2.494902 0.000000 45 H 3.858397 4.946005 4.301905 2.490338 0.000000 46 H 3.401022 4.305419 4.962023 4.288239 2.441261 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.660393 1.319976 1.056293 2 6 0 -0.554889 0.502469 2.228304 3 6 0 -0.041274 -0.805474 2.399614 4 6 0 0.867975 -1.546278 1.664811 5 6 0 -1.647073 -0.795867 -0.314359 6 6 0 -1.924029 0.344509 0.152607 7 6 0 -3.194609 1.120128 0.195522 8 8 0 -3.452864 2.004139 0.989087 9 8 0 -4.051441 0.696572 -0.754327 10 6 0 -5.321546 1.369240 -0.772795 11 1 0 -5.873006 0.916405 -1.597107 12 1 0 -5.849960 1.220267 0.172674 13 1 0 -5.187552 2.441080 -0.941299 14 6 0 -1.249087 -2.071777 -0.778568 15 8 0 -0.468492 -2.270271 -1.706732 16 8 0 -1.889231 -3.074691 -0.109889 17 6 0 -1.582548 -4.393763 -0.575753 18 1 0 -2.222615 -5.060940 0.003491 19 1 0 -1.794334 -4.491357 -1.644090 20 1 0 -0.529118 -4.638091 -0.403437 21 1 0 0.768800 -2.627898 1.768258 22 6 0 2.064114 -1.142592 0.943722 23 6 0 2.798894 0.002842 1.313045 24 6 0 4.001412 0.304847 0.684394 25 6 0 4.488306 -0.519883 -0.334008 26 6 0 3.770942 -1.658061 -0.712245 27 6 0 2.578722 -1.977092 -0.069913 28 1 0 2.015128 -2.854719 -0.372021 29 1 0 4.145241 -2.300779 -1.504230 30 1 0 5.428591 -0.281496 -0.824045 31 1 0 4.561885 1.184170 0.988458 32 1 0 2.429734 0.631242 2.116614 33 1 0 -0.589003 -1.383064 3.146185 34 1 0 -1.276393 0.784270 2.994054 35 1 0 -1.268219 2.193606 1.287612 36 6 0 0.408413 1.741122 0.067192 37 6 0 0.828085 1.034994 -1.066070 38 6 0 1.777836 1.580948 -1.931298 39 6 0 2.325214 2.840171 -1.688457 40 6 0 1.911653 3.558847 -0.565868 41 6 0 0.957156 3.016923 0.293131 42 1 0 0.626567 3.592158 1.155099 43 1 0 2.320388 4.545563 -0.363091 44 1 0 3.060238 3.260849 -2.369747 45 1 0 2.086233 1.010189 -2.802903 46 1 0 0.423979 0.055180 -1.291404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2732909 0.1812080 0.1362702 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2304.8104566548 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.77D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 -0.000408 -0.000287 -0.002549 Ang= -0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12344389 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.003016256 -0.003660670 -0.000074793 2 6 0.001389263 0.001117305 0.002172716 3 6 0.000405295 0.001896667 -0.003178830 4 6 -0.002781507 -0.001321551 -0.000250025 5 6 0.009615636 -0.003875121 0.004504657 6 6 -0.007233607 0.006287470 -0.000670942 7 6 0.000949912 -0.001132100 -0.000850079 8 8 0.000188484 -0.000181547 -0.000292119 9 8 -0.000557086 0.000565401 0.000626606 10 6 -0.000032130 -0.000017201 0.000066739 11 1 -0.000085286 -0.000037737 -0.000021454 12 1 -0.000012093 -0.000031417 0.000003316 13 1 -0.000002073 0.000042430 -0.000003475 14 6 -0.001333277 0.000306711 -0.004585610 15 8 -0.000581574 0.000415996 0.000710846 16 8 -0.000310846 0.000085456 0.001140238 17 6 0.000105921 -0.000124767 0.000025197 18 1 0.000032082 -0.000027641 0.000029735 19 1 0.000006031 0.000022493 0.000096151 20 1 0.000023144 0.000025979 -0.000004895 21 1 -0.000487867 -0.000688121 -0.000343916 22 6 -0.000726940 -0.000928749 -0.000826048 23 6 -0.000101836 0.000400272 0.000009318 24 6 0.000010947 -0.000109505 0.000141945 25 6 -0.000125847 0.000073074 0.000128176 26 6 0.000247582 -0.000260573 -0.000106477 27 6 0.000181727 0.000535049 -0.000097321 28 1 0.000178596 -0.000036146 0.000128794 29 1 0.000025742 0.000036666 0.000008966 30 1 0.000009999 -0.000043611 0.000004174 31 1 -0.000005680 -0.000005759 -0.000081550 32 1 -0.000098874 -0.000087301 -0.000057404 33 1 -0.000203526 0.000334119 0.000160000 34 1 0.000034837 0.000025197 -0.000244192 35 1 -0.000994214 0.000475977 0.001433731 36 6 -0.001359283 0.000546434 -0.000193836 37 6 0.000131107 -0.000019895 0.000796546 38 6 0.000209127 -0.000158833 -0.000304298 39 6 0.000017610 -0.000005512 0.000095603 40 6 0.000007751 0.000093648 0.000450956 41 6 0.000213012 -0.000218638 -0.000105838 42 1 -0.000048116 -0.000029393 0.000024660 43 1 -0.000000241 -0.000035954 -0.000054222 44 1 0.000009144 0.000000525 -0.000042553 45 1 -0.000035721 -0.000006604 -0.000000010 46 1 0.000108421 -0.000242521 -0.000369184 ------------------------------------------------------------------- Cartesian Forces: Max 0.009615636 RMS 0.001508673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006558100 RMS 0.000743263 Search for a saddle point. Step number 53 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02206 -0.00027 0.00224 0.00463 0.01171 Eigenvalues --- 0.01195 0.01313 0.01403 0.01613 0.01705 Eigenvalues --- 0.01801 0.01828 0.01906 0.02002 0.02112 Eigenvalues --- 0.02125 0.02129 0.02136 0.02139 0.02151 Eigenvalues --- 0.02151 0.02153 0.02159 0.02164 0.02165 Eigenvalues --- 0.02181 0.02200 0.02300 0.02308 0.02397 Eigenvalues --- 0.02510 0.02926 0.03342 0.03646 0.04403 Eigenvalues --- 0.04773 0.05435 0.05626 0.06665 0.06975 Eigenvalues --- 0.07447 0.07924 0.08439 0.09674 0.10164 Eigenvalues --- 0.10173 0.10638 0.10644 0.13895 0.15594 Eigenvalues --- 0.15962 0.15994 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16005 Eigenvalues --- 0.16010 0.16014 0.16021 0.16027 0.16051 Eigenvalues --- 0.16056 0.16124 0.18465 0.20642 0.22001 Eigenvalues --- 0.22010 0.22027 0.22033 0.22378 0.23524 Eigenvalues --- 0.23808 0.24851 0.24918 0.25032 0.25075 Eigenvalues --- 0.25206 0.26043 0.28932 0.29913 0.31533 Eigenvalues --- 0.32298 0.33063 0.34422 0.34438 0.34444 Eigenvalues --- 0.34453 0.34455 0.34494 0.34754 0.34758 Eigenvalues --- 0.34778 0.34780 0.34891 0.35049 0.35149 Eigenvalues --- 0.35153 0.35175 0.35179 0.35182 0.35188 Eigenvalues --- 0.35213 0.35468 0.36004 0.36470 0.37912 Eigenvalues --- 0.38341 0.39827 0.40115 0.41604 0.41774 Eigenvalues --- 0.42034 0.42178 0.45056 0.45345 0.45725 Eigenvalues --- 0.45938 0.46395 0.46414 0.46470 0.46739 Eigenvalues --- 0.47718 0.54777 0.55251 0.62068 0.64789 Eigenvalues --- 0.96874 0.97846 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D5 D14 1 -0.61453 -0.41343 0.21811 -0.20815 0.19979 D6 D52 D51 A24 D25 1 -0.17209 0.16838 0.15137 -0.15010 0.14316 RFO step: Lambda0=3.760540810D-04 Lambda=-6.94913857D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03205425 RMS(Int)= 0.02322335 Iteration 2 RMS(Cart)= 0.00898049 RMS(Int)= 0.00025504 Iteration 3 RMS(Cart)= 0.00043405 RMS(Int)= 0.00024708 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00024708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70769 -0.00181 0.00000 -0.00286 -0.00267 2.70503 R2 3.46648 -0.00176 0.00000 0.01420 0.01434 3.48083 R3 2.05815 -0.00001 0.00000 -0.00078 -0.00078 2.05736 R4 2.86468 -0.00043 0.00000 -0.00300 -0.00300 2.86169 R5 2.67506 -0.00412 0.00000 -0.00249 -0.00223 2.67283 R6 2.05829 -0.00007 0.00000 -0.00023 -0.00023 2.05805 R7 2.61538 -0.00326 0.00000 -0.01080 -0.01058 2.60480 R8 2.06230 -0.00014 0.00000 -0.00024 -0.00024 2.06206 R9 6.21191 -0.00074 0.00000 0.00119 0.00089 6.21280 R10 2.06183 -0.00020 0.00000 -0.00066 -0.00066 2.06117 R11 2.74738 -0.00035 0.00000 -0.00093 -0.00093 2.74645 R12 2.38676 0.00656 0.00000 0.00219 0.00201 2.38877 R13 2.67370 -0.00286 0.00000 -0.00591 -0.00591 2.66779 R14 2.81423 0.00050 0.00000 0.00201 0.00201 2.81624 R15 2.29733 -0.00018 0.00000 -0.00061 -0.00061 2.29673 R16 2.54642 -0.00109 0.00000 -0.00229 -0.00229 2.54413 R17 2.71621 0.00006 0.00000 -0.00015 -0.00015 2.71605 R18 2.06029 -0.00003 0.00000 -0.00019 -0.00019 2.06010 R19 2.06606 0.00003 0.00000 0.00025 0.00025 2.06630 R20 2.06594 0.00002 0.00000 0.00022 0.00022 2.06615 R21 2.32230 -0.00030 0.00000 -0.00018 -0.00018 2.32212 R22 2.57915 0.00075 0.00000 0.00093 0.00093 2.58007 R23 2.70636 0.00022 0.00000 0.00072 0.00072 2.70708 R24 2.06174 0.00004 0.00000 0.00002 0.00002 2.06175 R25 2.06640 -0.00007 0.00000 -0.00012 -0.00012 2.06628 R26 2.06932 0.00002 0.00000 -0.00004 -0.00004 2.06928 R27 2.66466 0.00025 0.00000 0.00048 0.00048 2.66514 R28 2.66489 0.00053 0.00000 0.00094 0.00094 2.66584 R29 2.62696 -0.00010 0.00000 -0.00015 -0.00015 2.62681 R30 2.05006 0.00011 0.00000 -0.00017 -0.00017 2.04989 R31 2.64183 0.00005 0.00000 0.00003 0.00003 2.64185 R32 2.05259 0.00000 0.00000 -0.00003 -0.00003 2.05256 R33 2.64097 0.00012 0.00000 0.00003 0.00003 2.64100 R34 2.05373 -0.00004 0.00000 -0.00008 -0.00008 2.05364 R35 2.62921 -0.00016 0.00000 -0.00013 -0.00013 2.62907 R36 2.05314 0.00003 0.00000 0.00012 0.00012 2.05326 R37 2.05202 0.00016 0.00000 0.00030 0.00030 2.05232 R38 2.64496 0.00011 0.00000 0.00121 0.00121 2.64617 R39 2.65897 -0.00042 0.00000 -0.00069 -0.00069 2.65828 R40 2.63799 -0.00007 0.00000 -0.00037 -0.00037 2.63762 R41 2.04764 0.00016 0.00000 0.00079 0.00079 2.04844 R42 2.63496 0.00006 0.00000 0.00044 0.00044 2.63540 R43 2.05326 -0.00004 0.00000 -0.00009 -0.00009 2.05317 R44 2.63732 0.00017 0.00000 0.00050 0.00050 2.63783 R45 2.05397 0.00002 0.00000 0.00008 0.00008 2.05406 R46 2.63387 -0.00004 0.00000 -0.00024 -0.00024 2.63362 R47 2.05433 -0.00001 0.00000 -0.00003 -0.00003 2.05430 R48 2.05553 0.00006 0.00000 0.00061 0.00061 2.05614 A1 1.72165 0.00127 0.00000 -0.00331 -0.00321 1.71844 A2 1.90183 -0.00074 0.00000 -0.01353 -0.01342 1.88841 A3 2.26567 -0.00059 0.00000 0.01219 0.01207 2.27774 A4 1.71807 0.00062 0.00000 0.01641 0.01637 1.73444 A5 1.88808 -0.00077 0.00000 -0.00852 -0.00847 1.87960 A6 1.88516 0.00060 0.00000 -0.00071 -0.00067 1.88449 A7 2.28216 0.00007 0.00000 0.00351 0.00357 2.28573 A8 1.95915 -0.00024 0.00000 -0.00387 -0.00393 1.95522 A9 1.97612 0.00024 0.00000 0.00179 0.00178 1.97791 A10 2.30323 0.00031 0.00000 -0.00450 -0.00436 2.29887 A11 1.97110 -0.00008 0.00000 0.00222 0.00210 1.97320 A12 1.99286 -0.00013 0.00000 0.00406 0.00398 1.99684 A13 1.26067 0.00158 0.00000 -0.00013 -0.00034 1.26033 A14 2.00487 -0.00009 0.00000 0.00154 0.00155 2.00642 A15 2.28528 -0.00088 0.00000 -0.00462 -0.00458 2.28069 A16 1.78631 -0.00065 0.00000 -0.00083 -0.00070 1.78561 A17 1.84156 -0.00108 0.00000 0.00277 0.00283 1.84439 A18 1.97912 0.00095 0.00000 0.00254 0.00250 1.98162 A19 1.72266 -0.00298 0.00000 -0.00326 -0.00246 1.72021 A20 1.34535 0.00152 0.00000 0.00869 0.01112 1.35647 A21 3.06688 -0.00148 0.00000 0.00038 -0.00211 3.06477 A22 2.10740 0.00079 0.00000 0.00059 -0.00016 2.10724 A23 1.87190 0.00090 0.00000 -0.00079 -0.00075 1.87115 A24 2.30230 -0.00170 0.00000 -0.00187 -0.00184 2.30045 A25 2.18802 0.00029 0.00000 0.00208 0.00208 2.19010 A26 1.93744 0.00020 0.00000 0.00173 0.00173 1.93917 A27 2.15750 -0.00049 0.00000 -0.00385 -0.00385 2.15365 A28 2.00847 -0.00052 0.00000 -0.00402 -0.00402 2.00444 A29 1.83619 0.00015 0.00000 0.00080 0.00080 1.83699 A30 1.93072 0.00001 0.00000 -0.00017 -0.00017 1.93054 A31 1.93104 -0.00008 0.00000 -0.00054 -0.00054 1.93050 A32 1.93133 -0.00005 0.00000 -0.00033 -0.00033 1.93100 A33 1.93122 -0.00003 0.00000 0.00002 0.00002 1.93125 A34 1.90299 0.00000 0.00000 0.00022 0.00022 1.90321 A35 2.17990 -0.00018 0.00000 -0.00229 -0.00231 2.17759 A36 1.94979 0.00005 0.00000 0.00191 0.00188 1.95167 A37 2.15229 0.00020 0.00000 0.00102 0.00099 2.15328 A38 2.00094 0.00029 0.00000 0.00214 0.00214 2.00308 A39 1.83890 0.00005 0.00000 -0.00011 -0.00011 1.83878 A40 1.93750 0.00009 0.00000 0.00066 0.00066 1.93816 A41 1.93941 -0.00002 0.00000 0.00015 0.00015 1.93956 A42 1.92890 -0.00003 0.00000 -0.00031 -0.00031 1.92860 A43 1.92238 -0.00002 0.00000 -0.00018 -0.00018 1.92220 A44 1.89668 -0.00007 0.00000 -0.00021 -0.00021 1.89647 A45 2.12277 -0.00006 0.00000 0.00049 0.00049 2.12326 A46 2.08568 0.00019 0.00000 -0.00014 -0.00014 2.08554 A47 2.07009 -0.00014 0.00000 -0.00044 -0.00045 2.06964 A48 2.10458 -0.00003 0.00000 -0.00018 -0.00019 2.10440 A49 2.07971 -0.00004 0.00000 -0.00017 -0.00017 2.07954 A50 2.09843 0.00007 0.00000 0.00039 0.00039 2.09883 A51 2.09734 0.00007 0.00000 0.00033 0.00033 2.09767 A52 2.08937 -0.00004 0.00000 -0.00017 -0.00017 2.08920 A53 2.09647 -0.00004 0.00000 -0.00016 -0.00016 2.09631 A54 2.09305 0.00010 0.00000 0.00035 0.00034 2.09340 A55 2.09486 -0.00003 0.00000 0.00010 0.00010 2.09496 A56 2.09522 -0.00007 0.00000 -0.00043 -0.00043 2.09480 A57 2.09630 -0.00011 0.00000 -0.00061 -0.00061 2.09569 A58 2.09697 0.00002 0.00000 0.00003 0.00003 2.09700 A59 2.08990 0.00008 0.00000 0.00058 0.00058 2.09047 A60 2.10465 0.00010 0.00000 0.00067 0.00067 2.10532 A61 2.08156 0.00004 0.00000 0.00025 0.00025 2.08181 A62 2.09628 -0.00014 0.00000 -0.00080 -0.00080 2.09548 A63 2.21372 -0.00103 0.00000 -0.00077 -0.00077 2.21295 A64 2.00655 0.00072 0.00000 -0.00069 -0.00069 2.00585 A65 2.06067 0.00032 0.00000 0.00133 0.00133 2.06200 A66 2.10428 -0.00007 0.00000 -0.00110 -0.00112 2.10316 A67 2.10918 0.00008 0.00000 0.00237 0.00236 2.11154 A68 2.06973 -0.00001 0.00000 -0.00127 -0.00129 2.06844 A69 2.10869 -0.00017 0.00000 0.00001 0.00001 2.10870 A70 2.07701 0.00009 0.00000 -0.00040 -0.00040 2.07660 A71 2.09749 0.00008 0.00000 0.00040 0.00040 2.09788 A72 2.08152 0.00008 0.00000 0.00042 0.00042 2.08193 A73 2.10114 -0.00005 0.00000 -0.00014 -0.00014 2.10100 A74 2.10049 -0.00003 0.00000 -0.00031 -0.00031 2.10018 A75 2.09261 0.00004 0.00000 -0.00012 -0.00013 2.09248 A76 2.10137 -0.00002 0.00000 0.00026 0.00026 2.10163 A77 2.08913 -0.00003 0.00000 -0.00020 -0.00020 2.08893 A78 2.11841 -0.00020 0.00000 -0.00069 -0.00070 2.11772 A79 2.08085 0.00008 0.00000 0.00052 0.00052 2.08136 A80 2.08392 0.00012 0.00000 0.00018 0.00018 2.08410 D1 1.18775 -0.00010 0.00000 -0.00129 -0.00124 1.18651 D2 -1.53878 -0.00034 0.00000 -0.00567 -0.00561 -1.54438 D3 2.96929 0.00090 0.00000 0.01210 0.01215 2.98144 D4 0.24277 0.00065 0.00000 0.00772 0.00778 0.25055 D5 -0.95055 0.00009 0.00000 0.00627 0.00630 -0.94425 D6 2.60611 -0.00016 0.00000 0.00189 0.00193 2.60804 D7 -1.20277 0.00032 0.00000 0.00307 0.00322 -1.19955 D8 1.88503 -0.00003 0.00000 -0.03183 -0.03174 1.85330 D9 -3.13638 0.00067 0.00000 0.01418 0.01426 -3.12212 D10 -0.04858 0.00032 0.00000 -0.02072 -0.02070 -0.06928 D11 1.18867 -0.00002 0.00000 0.01065 0.01077 1.19944 D12 -2.00672 -0.00036 0.00000 -0.02424 -0.02419 -2.03091 D13 1.51951 0.00075 0.00000 -0.00538 -0.00539 1.51412 D14 -1.69606 0.00088 0.00000 -0.00752 -0.00752 -1.70359 D15 -0.55153 0.00015 0.00000 -0.00077 -0.00078 -0.55231 D16 2.51608 0.00029 0.00000 -0.00290 -0.00291 2.51317 D17 -2.39486 -0.00048 0.00000 -0.01546 -0.01544 -2.41030 D18 0.67275 -0.00035 0.00000 -0.01759 -0.01757 0.65518 D19 0.40763 0.00011 0.00000 0.00615 0.00623 0.41386 D20 -2.52754 -0.00045 0.00000 -0.00584 -0.00571 -2.53325 D21 3.13101 0.00027 0.00000 0.00953 0.00960 3.14060 D22 0.19584 -0.00029 0.00000 -0.00246 -0.00235 0.19349 D23 -1.04183 -0.00060 0.00000 -0.00766 -0.00748 -1.04932 D24 -2.71175 -0.00056 0.00000 -0.00624 -0.00611 -2.71786 D25 0.62294 -0.00052 0.00000 -0.00293 -0.00288 0.62006 D26 1.89134 -0.00002 0.00000 0.00426 0.00440 1.89574 D27 0.22142 0.00001 0.00000 0.00568 0.00577 0.22719 D28 -2.72707 0.00005 0.00000 0.00899 0.00901 -2.71807 D29 0.59895 -0.00040 0.00000 0.00547 0.00520 0.60415 D30 -2.55585 -0.00066 0.00000 -0.02364 -0.02337 -2.57922 D31 2.56165 -0.00017 0.00000 0.00729 0.00698 2.56863 D32 -0.59316 -0.00042 0.00000 -0.02182 -0.02158 -0.61474 D33 -1.64711 0.00017 0.00000 0.01087 0.01060 -1.63651 D34 1.48127 -0.00009 0.00000 -0.01824 -0.01796 1.46330 D35 0.46447 -0.00045 0.00000 -0.00322 -0.00311 0.46136 D36 -2.78208 -0.00053 0.00000 -0.00429 -0.00418 -2.78626 D37 1.85581 0.00063 0.00000 -0.00166 -0.00181 1.85400 D38 -1.39074 0.00056 0.00000 -0.00273 -0.00288 -1.39362 D39 -2.48627 -0.00032 0.00000 0.00012 0.00016 -2.48611 D40 0.55037 -0.00039 0.00000 -0.00095 -0.00091 0.54945 D41 0.40865 -0.00053 0.00000 -0.00200 -0.00193 0.40672 D42 -2.66389 -0.00021 0.00000 0.04273 0.04285 -2.62104 D43 0.23527 -0.00046 0.00000 -0.38912 -0.38920 -0.15393 D44 -2.83727 -0.00014 0.00000 -0.34440 -0.34443 3.10149 D45 -1.64564 0.00060 0.00000 -0.00384 -0.00376 -1.64940 D46 1.54742 -0.00091 0.00000 -0.01761 -0.01753 1.52989 D47 -1.46978 0.00055 0.00000 0.38867 0.38859 -1.08119 D48 1.72327 -0.00096 0.00000 0.37490 0.37482 2.09810 D49 -0.34247 0.00019 0.00000 -0.03740 -0.03738 -0.37985 D50 2.82100 0.00025 0.00000 -0.03539 -0.03536 2.78564 D51 2.73699 -0.00008 0.00000 -0.07760 -0.07763 2.65936 D52 -0.38272 -0.00003 0.00000 -0.07559 -0.07561 -0.45834 D53 3.11951 -0.00006 0.00000 -0.00457 -0.00456 3.11494 D54 -0.00066 -0.00002 0.00000 -0.00268 -0.00268 -0.00334 D55 3.12927 -0.00000 0.00000 -0.00542 -0.00542 3.12385 D56 -1.06772 0.00003 0.00000 -0.00544 -0.00544 -1.07316 D57 1.04302 -0.00002 0.00000 -0.00563 -0.00563 1.03739 D58 3.08972 0.00080 0.00000 0.01373 0.01374 3.10346 D59 -0.00137 -0.00067 0.00000 0.00033 0.00032 -0.00105 D60 -3.06973 -0.00002 0.00000 0.00275 0.00275 -3.06698 D61 -0.98123 0.00002 0.00000 0.00267 0.00267 -0.97856 D62 1.13174 -0.00001 0.00000 0.00295 0.00295 1.13469 D63 3.04367 -0.00007 0.00000 -0.00413 -0.00413 3.03953 D64 -0.06529 -0.00009 0.00000 -0.00547 -0.00547 -0.07076 D65 0.00612 -0.00002 0.00000 -0.00309 -0.00309 0.00303 D66 -3.10283 -0.00004 0.00000 -0.00443 -0.00443 -3.10726 D67 -3.06561 0.00007 0.00000 0.00636 0.00637 -3.05924 D68 0.11602 -0.00000 0.00000 0.00281 0.00281 0.11882 D69 -0.02580 -0.00000 0.00000 0.00538 0.00538 -0.02042 D70 -3.12736 -0.00007 0.00000 0.00183 0.00183 -3.12554 D71 0.01207 0.00000 0.00000 -0.00134 -0.00133 0.01074 D72 -3.12856 -0.00003 0.00000 -0.00121 -0.00121 -3.12977 D73 3.12067 0.00002 0.00000 0.00001 0.00001 3.12068 D74 -0.01996 -0.00002 0.00000 0.00013 0.00013 -0.01983 D75 -0.01090 0.00002 0.00000 0.00354 0.00354 -0.00737 D76 3.14139 -0.00001 0.00000 0.00092 0.00092 -3.14088 D77 3.12973 0.00006 0.00000 0.00341 0.00341 3.13314 D78 -0.00117 0.00003 0.00000 0.00079 0.00079 -0.00037 D79 -0.00873 -0.00004 0.00000 -0.00124 -0.00124 -0.00997 D80 3.14005 0.00001 0.00000 -0.00179 -0.00179 3.13826 D81 3.12216 -0.00001 0.00000 0.00138 0.00138 3.12355 D82 -0.01224 0.00004 0.00000 0.00083 0.00083 -0.01141 D83 0.02727 0.00003 0.00000 -0.00326 -0.00327 0.02400 D84 3.12849 0.00011 0.00000 0.00034 0.00034 3.12884 D85 -3.12148 -0.00002 0.00000 -0.00272 -0.00272 -3.12420 D86 -0.02026 0.00005 0.00000 0.00089 0.00089 -0.01937 D87 3.08083 0.00008 0.00000 -0.00026 -0.00027 3.08056 D88 -0.06022 0.00034 0.00000 0.00942 0.00942 -0.05079 D89 0.01525 -0.00007 0.00000 0.00201 0.00201 0.01725 D90 -3.12580 0.00020 0.00000 0.01169 0.01170 -3.11410 D91 -3.09703 -0.00017 0.00000 -0.00666 -0.00665 -3.10368 D92 0.04164 -0.00004 0.00000 -0.00141 -0.00141 0.04023 D93 -0.02253 -0.00011 0.00000 -0.00868 -0.00868 -0.03121 D94 3.11614 0.00002 0.00000 -0.00343 -0.00344 3.11271 D95 -0.00322 0.00019 0.00000 0.00525 0.00525 0.00203 D96 3.14031 0.00012 0.00000 0.00290 0.00290 -3.13998 D97 3.13784 -0.00007 0.00000 -0.00421 -0.00420 3.13364 D98 -0.00182 -0.00014 0.00000 -0.00656 -0.00655 -0.00837 D99 -0.00219 -0.00012 0.00000 -0.00591 -0.00591 -0.00810 D100 -3.13574 -0.00006 0.00000 -0.00165 -0.00165 -3.13739 D101 3.13744 -0.00005 0.00000 -0.00354 -0.00353 3.13391 D102 0.00390 0.00001 0.00000 0.00073 0.00073 0.00463 D103 -0.00488 -0.00007 0.00000 -0.00069 -0.00069 -0.00557 D104 -3.13305 0.00007 0.00000 0.00430 0.00430 -3.12875 D105 3.12867 -0.00012 0.00000 -0.00496 -0.00496 3.12372 D106 0.00050 0.00001 0.00000 0.00004 0.00004 0.00054 D107 0.01757 0.00018 0.00000 0.00808 0.00808 0.02565 D108 -3.12110 0.00005 0.00000 0.00283 0.00283 -3.11827 D109 -3.13735 0.00005 0.00000 0.00313 0.00313 -3.13422 D110 0.00717 -0.00008 0.00000 -0.00212 -0.00212 0.00505 Item Value Threshold Converged? Maximum Force 0.006558 0.000450 NO RMS Force 0.000743 0.000300 NO Maximum Displacement 0.174901 0.001800 NO RMS Displacement 0.036893 0.001200 NO Predicted change in Energy=-3.606420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384228 -0.200266 -0.350989 2 6 0 0.253505 -0.638534 1.005423 3 6 0 1.199369 -0.700045 2.055226 4 6 0 2.371661 -0.009173 2.275272 5 6 0 2.680696 -1.632154 -0.567123 6 6 0 1.484144 -1.544093 -0.965140 7 6 0 0.652200 -2.439883 -1.817431 8 8 0 -0.558401 -2.535764 -1.768553 9 8 0 1.420380 -3.169483 -2.648151 10 6 0 0.699926 -4.089058 -3.485459 11 1 0 1.459864 -4.575820 -4.097014 12 1 0 0.164761 -4.824274 -2.878278 13 1 0 -0.017757 -3.555528 -4.114518 14 6 0 4.003834 -1.634041 -0.074896 15 8 0 4.862826 -0.806762 -0.371078 16 8 0 4.239373 -2.701207 0.743496 17 6 0 5.579905 -2.792148 1.240322 18 1 0 5.616725 -3.726167 1.803001 19 1 0 6.302406 -2.810655 0.419815 20 1 0 5.815986 -1.947538 1.896032 21 1 0 3.093657 -0.519433 2.914049 22 6 0 2.728535 1.368721 1.981508 23 6 0 1.753610 2.384583 1.900355 24 6 0 2.128733 3.713228 1.738414 25 6 0 3.480808 4.055101 1.641228 26 6 0 4.459094 3.059832 1.715834 27 6 0 4.089365 1.731121 1.898562 28 1 0 4.849089 0.956409 1.944627 29 1 0 5.510772 3.321402 1.637594 30 1 0 3.771276 5.094708 1.515327 31 1 0 1.366507 4.485429 1.688669 32 1 0 0.705871 2.120180 1.995338 33 1 0 1.048558 -1.554610 2.716804 34 1 0 -0.577598 -1.330745 1.132690 35 1 0 -0.529235 -0.461963 -0.882390 36 6 0 0.895676 1.107886 -0.917012 37 6 0 2.226399 1.432683 -1.207701 38 6 0 2.544272 2.657515 -1.796691 39 6 0 1.546951 3.582225 -2.105157 40 6 0 0.215409 3.268514 -1.827568 41 6 0 -0.103465 2.038851 -1.254403 42 1 0 -1.145803 1.793521 -1.061466 43 1 0 -0.577793 3.970765 -2.071352 44 1 0 1.802193 4.532338 -2.567347 45 1 0 3.584794 2.883368 -2.012949 46 1 0 3.030364 0.738732 -0.990682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431440 0.000000 3 C 2.589228 1.414400 0.000000 4 C 3.299039 2.548568 1.378403 0.000000 5 C 2.714919 3.058012 3.152756 3.287671 0.000000 6 C 1.841974 2.493517 3.148987 3.693770 1.264084 7 C 2.690380 3.372287 4.280643 5.061138 2.516047 8 O 2.890084 3.457400 4.591394 5.596557 3.570952 9 O 3.894459 4.595204 5.316834 5.927275 2.877925 10 C 5.004725 5.680970 6.514141 7.254391 4.298431 11 H 5.859621 6.556857 7.275956 7.892507 4.755600 12 H 5.274164 5.710642 6.512998 7.390176 4.675575 13 H 5.058015 5.898832 6.906584 7.688652 4.854382 14 C 3.903010 4.027790 3.643459 3.290514 1.411731 15 O 4.519522 4.813408 4.395368 3.720917 2.341238 16 O 4.723849 4.495595 3.868710 3.616869 2.300015 17 C 6.020398 5.750110 4.922404 4.371373 3.608027 18 H 6.667134 6.239690 5.360417 4.956765 4.315396 19 H 6.514069 6.453700 5.759360 5.171245 3.934424 20 H 6.132378 5.783414 4.784845 3.970448 3.999580 21 H 4.254803 3.423960 2.087709 1.090724 3.677940 22 C 3.660333 3.332805 2.573631 1.453358 3.937392 23 C 3.691233 3.491483 3.137849 2.500523 4.804385 24 C 4.767005 4.794955 4.521179 3.768753 5.847501 25 C 5.627245 5.731487 5.290347 4.260345 6.153199 26 C 5.612890 5.645315 4.987752 3.753550 5.512652 27 C 4.745395 4.596388 3.779840 2.474074 4.401769 28 H 5.151965 4.954326 4.009555 2.679426 4.208501 29 H 6.529783 6.612079 5.910554 4.620971 6.116194 30 H 6.556827 6.745723 6.362810 5.346591 7.125772 31 H 5.203924 5.287779 5.201100 4.642832 6.651355 32 H 3.315595 2.965648 2.863703 2.717970 4.954407 33 H 3.418616 2.097649 1.091197 2.081809 3.667978 34 H 2.098665 1.089075 2.099158 3.427853 3.687370 35 H 1.088709 2.051267 3.416773 4.311734 3.431093 36 C 1.514339 2.675467 3.492140 3.690127 3.288851 37 C 2.606545 3.616652 4.031130 3.772420 3.163851 38 C 3.862999 4.895242 5.283866 4.870514 4.464494 39 C 4.328542 5.400326 5.980588 5.724198 5.553439 40 C 3.773754 4.826211 5.638592 5.676791 5.628757 41 C 2.463260 3.521738 4.489162 4.772763 4.658346 42 H 2.611696 3.484966 4.629413 5.172628 5.159624 43 H 4.613311 5.603860 6.481004 6.590321 6.653808 44 H 5.414833 6.473101 7.007810 6.663376 6.540155 45 H 4.744949 5.710679 5.922934 5.312940 4.826774 46 H 2.879751 3.686766 3.834081 3.414632 2.433675 6 7 8 9 10 6 C 0.000000 7 C 1.490293 0.000000 8 O 2.408501 1.215376 0.000000 9 O 2.340616 1.346295 2.256295 0.000000 10 C 3.666586 2.346140 2.635123 1.437274 0.000000 11 H 4.358967 3.226615 3.695531 2.019541 1.090157 12 H 4.020008 2.654866 2.644189 2.089945 1.093441 13 H 4.027426 2.640097 2.614530 2.089857 1.093361 14 C 2.673847 3.862546 4.949300 3.956445 5.345545 15 O 3.508854 4.742192 5.859359 4.755833 6.148379 16 O 3.442330 4.415252 5.418155 4.435006 5.686640 17 C 4.816322 5.810010 6.840896 5.706510 6.915864 18 H 5.431599 6.277623 7.232236 6.142634 7.230104 19 H 5.170872 6.088314 7.206608 5.777140 6.947896 20 H 5.207103 6.379412 7.376178 6.439262 7.727912 21 H 4.323027 5.660013 6.271354 6.384410 7.708818 22 C 4.326167 5.766157 6.333396 6.613645 7.986885 23 C 4.870130 6.189548 6.558665 7.186626 8.486770 24 C 5.946774 7.258441 7.653065 8.192400 9.497684 25 C 6.490823 7.883410 8.448746 8.650939 10.017162 26 C 6.101973 7.564606 8.284136 8.190392 9.606842 27 C 5.070995 6.558962 7.297655 7.198055 8.622671 28 H 5.103147 6.580407 7.431281 7.062057 8.494594 29 H 6.830885 8.290677 9.096323 8.788089 10.212973 30 H 7.446970 8.809425 9.367714 9.547675 10.898743 31 H 6.588754 7.795058 8.059455 8.798215 10.036820 32 H 4.774624 5.944263 6.119074 7.074817 8.282137 33 H 3.707635 4.636820 4.864505 5.615052 6.709176 34 H 2.949100 3.383166 3.141600 4.654851 5.528803 35 H 2.287258 2.486415 2.255390 3.774861 4.630618 36 C 2.716911 3.668338 4.014430 4.644140 5.800298 37 C 3.077495 4.224529 4.880393 4.889222 6.165057 38 C 4.412353 5.437263 6.049588 5.995167 7.195123 39 C 5.251926 6.095011 6.478858 6.774690 7.840362 40 C 5.051203 5.725093 5.855929 6.600993 7.557593 41 C 3.929589 4.576800 4.625843 5.602802 6.570717 42 H 4.250361 4.661117 4.425802 5.808121 6.624741 43 H 5.990739 6.532516 6.513600 7.436971 8.282090 44 H 6.292157 7.106105 7.494568 7.711703 8.739931 45 H 5.011292 6.080735 6.825892 6.459503 7.688009 46 H 2.757307 4.054969 4.920025 4.540198 5.912902 11 12 13 14 15 11 H 0.000000 12 H 1.795643 0.000000 13 H 1.795735 1.780820 0.000000 14 C 5.594933 5.724947 6.015301 0.000000 15 O 6.298297 6.670702 6.737146 1.228813 0.000000 16 O 5.888156 5.850396 6.515621 1.365316 2.284708 17 C 6.974481 7.100436 7.784014 2.356907 2.655669 18 H 7.267157 7.269396 8.172731 3.241127 3.717245 19 H 6.853303 7.252776 7.814056 2.629181 2.591040 20 H 7.861315 7.937632 8.529062 2.695688 2.711029 21 H 8.263084 7.788527 8.264352 3.317313 3.742269 22 C 8.596250 8.279109 8.303726 3.856393 3.850011 23 C 9.192493 8.793600 8.637207 5.011433 5.001131 24 C 10.159130 9.902524 9.575961 5.949570 5.688192 25 C 10.559565 10.500733 10.163180 5.965314 5.440318 26 C 10.054241 10.084954 9.889296 5.044445 4.412341 27 C 9.090583 9.010767 8.998568 3.902072 3.491469 28 H 8.865316 8.866772 8.986490 3.391661 2.910576 29 H 10.567010 10.738947 10.532976 5.455263 4.636414 30 H 11.417534 11.432275 10.994475 6.918016 6.291053 31 H 10.751236 10.438955 10.012500 6.893009 6.668890 32 H 9.084143 8.501198 8.370641 5.408938 5.607779 33 H 7.464918 6.540394 7.197754 4.066148 4.964165 34 H 6.483176 5.370634 5.726803 4.747608 5.668694 35 H 5.586961 4.847160 4.503155 4.751266 5.427214 36 C 6.537219 6.290574 5.727637 4.229418 4.438716 37 C 6.711022 6.796374 6.194196 3.721199 3.558904 38 C 7.667370 7.925218 7.109023 4.848954 4.405596 39 C 8.398141 8.554379 7.578480 6.112910 5.767604 40 C 8.260304 8.160869 7.200837 6.438872 6.350411 41 C 7.367381 7.057720 6.283684 5.634828 5.791530 42 H 7.521472 6.986673 6.261464 6.264205 6.583443 43 H 9.016621 8.863139 7.818775 7.509394 7.437475 44 H 9.242057 9.503897 8.433240 7.005981 6.534298 45 H 8.031074 8.476625 7.671659 4.933420 4.236291 46 H 6.352970 6.536187 6.122913 2.723300 2.475960 16 17 18 19 20 16 O 0.000000 17 C 1.432526 0.000000 18 H 2.017471 1.091033 0.000000 19 H 2.091136 1.093427 1.794860 0.000000 20 H 2.093338 1.095014 1.792172 1.777861 0.000000 21 H 3.283916 3.761386 4.228882 4.665508 3.238351 22 C 4.514380 5.098284 5.859299 5.716522 4.531803 23 C 5.777768 6.471068 7.230103 7.062155 5.938871 24 C 6.825660 7.380962 8.216742 7.856163 6.757585 25 C 6.857772 7.172988 8.070715 7.522756 6.445902 26 C 5.846648 5.977291 6.884583 6.288090 5.191087 27 C 4.582817 4.807801 5.667799 5.264216 4.063713 28 H 3.897772 3.883532 4.747193 4.316011 3.061072 29 H 6.219942 6.126834 7.050305 6.301728 5.284096 30 H 7.848001 8.096250 9.016444 8.372665 7.342956 31 H 7.797080 8.421216 9.247039 8.899771 7.824573 32 H 6.107251 6.961122 7.637620 7.623425 6.532187 33 H 3.923000 4.923881 5.139926 5.869985 4.853497 34 H 5.023232 6.329465 6.675103 7.073385 6.468466 35 H 5.513379 6.874392 7.459167 7.340532 7.084377 36 C 5.333553 6.465784 7.283875 6.809904 6.438811 37 C 4.994826 5.923514 6.868214 6.104798 5.826165 38 C 6.167805 6.938108 7.946643 6.995523 6.748839 39 C 7.405774 8.251641 9.233057 8.358154 8.050618 40 C 7.644621 8.655715 9.554099 8.891488 8.511102 41 C 6.732013 7.865298 8.677772 8.207064 7.801055 42 H 7.242968 8.459417 9.187160 8.880790 8.438532 43 H 8.697337 9.727355 10.612513 9.976508 9.573237 44 H 8.320198 9.078411 10.092249 9.115623 8.832954 45 H 6.262104 6.839279 7.897858 6.762075 6.602727 46 H 4.037606 4.893328 5.867644 5.029305 4.827925 21 22 23 24 25 21 H 0.000000 22 C 2.137305 0.000000 23 C 3.355087 1.410333 0.000000 24 C 4.497623 2.432194 1.390050 0.000000 25 C 4.764065 2.810398 2.416814 1.398009 0.000000 26 C 4.013885 2.434188 2.794575 2.420334 1.397558 27 C 2.662262 1.410699 2.425442 2.792575 2.416080 28 H 2.489865 2.160582 3.409345 3.878519 3.400902 29 H 4.714211 3.416443 3.881100 3.406154 2.158491 30 H 5.825304 3.897128 3.400588 2.157824 1.086741 31 H 5.434450 3.413904 2.146676 1.086167 2.158171 32 H 3.676018 2.157788 1.084753 2.151360 3.401410 33 H 2.300636 3.450920 4.084229 5.465724 6.208185 34 H 4.160479 4.351796 4.452808 5.756109 6.762884 35 H 5.248009 4.708118 4.588886 5.600502 6.546217 36 C 4.707050 3.439306 3.209916 3.919123 4.681194 37 C 4.642383 3.229130 3.284761 3.726931 4.070259 38 C 5.708405 3.996214 3.790486 3.712704 3.827483 39 C 6.663957 4.795473 4.185831 3.889559 4.242500 40 C 6.716828 4.943083 4.128536 4.071217 4.828467 41 C 5.843150 4.352059 3.677058 4.091846 5.029608 42 H 6.255197 4.944758 4.186685 4.716692 5.815911 43 H 7.648245 5.841927 4.870921 4.680377 5.501146 44 H 7.565313 5.617709 4.957375 4.395128 4.556051 45 H 6.007960 4.356951 4.349249 4.108711 3.838851 46 H 4.102915 3.053178 3.563288 4.136246 4.257716 26 27 28 29 30 26 C 0.000000 27 C 1.391245 0.000000 28 H 2.151472 1.086039 0.000000 29 H 1.086539 2.148836 2.474931 0.000000 30 H 2.157316 3.400259 4.297848 2.487049 0.000000 31 H 3.405460 3.878689 4.964663 4.304939 2.486801 32 H 3.879143 3.407164 4.303858 4.965682 4.298248 33 H 5.824669 4.551050 4.620120 6.697129 7.284927 34 H 6.707123 5.634015 5.944683 7.678910 7.768240 35 H 6.636056 5.820204 6.239405 7.559488 7.424287 36 C 4.841479 4.302968 4.882766 5.720558 5.484532 37 C 4.022387 3.634361 4.128258 4.738151 4.817878 38 C 4.020725 4.111011 4.712049 4.586413 4.291260 39 C 4.832540 5.091190 5.848058 5.457847 4.510335 40 C 5.532460 5.590631 6.406737 6.328588 5.210962 41 C 5.539102 5.255066 5.994437 6.444241 5.658912 42 H 6.382147 6.014370 6.758408 7.343659 6.458743 43 H 6.367324 6.523695 7.393612 7.158812 5.748210 44 H 5.251003 5.746504 6.513736 5.735979 4.567469 45 H 3.833975 4.108793 4.579741 4.150630 4.168156 46 H 3.841094 3.233272 3.459940 4.441896 5.079719 31 32 33 34 35 31 H 0.000000 32 H 2.474852 0.000000 33 H 6.135164 3.760589 0.000000 34 H 6.157641 3.781578 2.281210 0.000000 35 H 5.889047 4.058850 4.078910 2.194919 0.000000 36 C 4.291743 3.089101 4.507425 3.509806 2.120376 37 C 4.295071 3.611664 5.070796 4.579997 3.359915 38 C 4.108057 4.248286 6.352228 5.850946 4.473649 39 C 3.904030 4.433853 7.063058 6.255769 4.707565 40 C 3.894847 4.021671 6.678921 5.526769 3.919734 41 C 4.099785 3.349993 5.478194 4.156585 2.563932 42 H 4.595793 3.588795 5.504592 3.859821 2.345087 43 H 4.264146 4.648702 7.490076 6.194505 4.589670 44 H 4.278515 5.276222 8.095749 7.330036 5.763478 45 H 4.603191 4.993698 6.964102 6.706662 5.421683 46 H 4.897456 4.028397 4.788782 4.669994 3.758210 36 37 38 39 40 36 C 0.000000 37 C 1.400292 0.000000 38 C 2.427562 1.395767 0.000000 39 C 2.821029 2.426439 1.394593 0.000000 40 C 2.441350 2.792596 2.407878 1.395878 0.000000 41 C 1.406703 2.407880 2.772604 2.414469 1.393653 42 H 2.158378 3.394603 3.860530 3.397010 2.148351 43 H 3.420481 3.879594 3.398140 2.160242 1.087087 44 H 3.907973 3.411224 2.158600 1.086960 2.159261 45 H 3.403641 2.144330 1.086492 2.156318 3.396390 46 H 2.167625 1.083986 2.137209 3.395294 3.876099 41 42 43 44 45 41 C 0.000000 42 H 1.088062 0.000000 43 H 2.150508 2.466353 0.000000 44 H 3.401886 4.296449 2.495138 0.000000 45 H 3.858997 4.946881 4.302671 2.490808 0.000000 46 H 3.403050 4.307895 4.963132 4.287857 2.439649 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 1.319172 1.045551 2 6 0 -0.559936 0.506491 2.219427 3 6 0 -0.046768 -0.798911 2.401394 4 6 0 0.867787 -1.534039 1.678088 5 6 0 -1.644826 -0.814324 -0.316297 6 6 0 -1.926279 0.330015 0.141065 7 6 0 -3.211086 1.081417 0.216135 8 8 0 -3.489441 1.921464 1.049189 9 8 0 -4.059003 0.690000 -0.753576 10 6 0 -5.340223 1.341051 -0.734516 11 1 0 -5.885033 0.926838 -1.583075 12 1 0 -5.865468 1.129802 0.200954 13 1 0 -5.223828 2.422882 -0.841908 14 6 0 -1.226979 -2.072386 -0.801755 15 8 0 -0.442188 -2.238859 -1.732545 16 8 0 -1.837767 -3.099557 -0.141492 17 6 0 -1.495831 -4.406658 -0.617620 18 1 0 -2.119028 -5.094982 -0.044743 19 1 0 -1.703319 -4.501812 -1.686955 20 1 0 -0.436679 -4.624880 -0.445476 21 1 0 0.776974 -2.615661 1.785443 22 6 0 2.065277 -1.119937 0.966199 23 6 0 2.785263 0.034434 1.337799 24 6 0 3.992097 0.343959 0.721371 25 6 0 4.499340 -0.482436 -0.285707 26 6 0 3.796077 -1.627962 -0.668277 27 6 0 2.598132 -1.952955 -0.039892 28 1 0 2.045781 -2.836712 -0.345448 29 1 0 4.185664 -2.270937 -1.452734 30 1 0 5.443418 -0.238417 -0.765474 31 1 0 4.540320 1.230657 1.026289 32 1 0 2.400245 0.664206 2.132682 33 1 0 -0.592439 -1.371687 3.152981 34 1 0 -1.282577 0.795821 2.981112 35 1 0 -1.263465 2.193904 1.289170 36 6 0 0.393394 1.741273 0.045813 37 6 0 0.806876 1.030673 -1.087721 38 6 0 1.745098 1.578402 -1.964019 39 6 0 2.290980 2.840023 -1.729044 40 6 0 1.882353 3.562605 -0.606826 41 6 0 0.933481 3.022498 0.259311 42 1 0 0.604439 3.601612 1.119681 43 1 0 2.287019 4.552660 -0.412418 44 1 0 3.018228 3.261352 -2.418302 45 1 0 2.047186 1.006117 -2.836772 46 1 0 0.401287 0.050419 -1.310487 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2732294 0.1807393 0.1366508 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2304.5651821160 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.95D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000080 0.000408 -0.004986 Ang= -0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12352057 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.002077802 -0.003892322 -0.000217347 2 6 0.000685985 0.001043994 0.001847910 3 6 -0.002376988 0.000067589 -0.002888369 4 6 0.000289829 0.000538476 0.000719483 5 6 0.005391360 -0.002578442 0.001240381 6 6 -0.006307185 0.003753318 0.000742941 7 6 0.000945491 -0.000580337 -0.000573056 8 8 -0.000335862 0.001010206 0.000693097 9 8 0.000348572 0.000202303 0.000252116 10 6 0.000038073 -0.000254645 -0.000304461 11 1 0.000039346 -0.000038689 -0.000023449 12 1 0.000010316 0.000071590 -0.000065443 13 1 0.000047476 -0.000088515 0.000060831 14 6 -0.000075306 0.000027179 -0.001822632 15 8 0.000016690 0.000044570 0.000438224 16 8 0.000050090 0.000144262 0.000735741 17 6 -0.000081384 -0.000098911 -0.000224562 18 1 0.000029785 -0.000008133 0.000027924 19 1 -0.000019351 0.000024173 0.000020384 20 1 -0.000038227 0.000083510 0.000020040 21 1 -0.000164434 -0.000528338 -0.000127627 22 6 0.000283446 -0.000253616 -0.001272204 23 6 0.000206502 0.000028260 -0.000162406 24 6 0.000094443 -0.000006714 0.000014983 25 6 -0.000089938 0.000082079 -0.000099179 26 6 0.000096278 -0.000264235 -0.000153271 27 6 -0.000074055 0.000522375 0.000139968 28 1 0.000069184 -0.000025587 0.000179670 29 1 -0.000024154 0.000004715 -0.000005906 30 1 -0.000023834 0.000001195 0.000035749 31 1 -0.000012137 0.000028431 -0.000025311 32 1 -0.000147207 -0.000046944 0.000081452 33 1 0.000022634 -0.000077701 -0.000103841 34 1 0.000047225 0.000007085 -0.000073983 35 1 -0.000347980 -0.000255119 -0.000137115 36 6 -0.000780655 0.000618838 0.000092832 37 6 -0.000036765 -0.000159984 0.000568086 38 6 0.000020489 0.000216431 0.000122072 39 6 -0.000111885 -0.000057476 -0.000034189 40 6 0.000179321 0.000040914 -0.000046581 41 6 0.000147604 0.000280020 0.000368165 42 1 0.000163891 0.000030055 0.000021802 43 1 0.000034859 0.000025951 -0.000041574 44 1 0.000006962 0.000014699 0.000045130 45 1 -0.000006816 0.000044511 -0.000045516 46 1 -0.000289488 0.000258976 -0.000020956 ------------------------------------------------------------------- Cartesian Forces: Max 0.006307185 RMS 0.001020041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004371469 RMS 0.000588111 Search for a saddle point. Step number 54 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02141 -0.00000 0.00234 0.00472 0.01172 Eigenvalues --- 0.01196 0.01319 0.01401 0.01604 0.01700 Eigenvalues --- 0.01811 0.01833 0.01917 0.02006 0.02113 Eigenvalues --- 0.02125 0.02129 0.02136 0.02140 0.02151 Eigenvalues --- 0.02151 0.02153 0.02159 0.02164 0.02165 Eigenvalues --- 0.02181 0.02203 0.02300 0.02314 0.02396 Eigenvalues --- 0.02510 0.02955 0.03320 0.03693 0.04403 Eigenvalues --- 0.04812 0.05437 0.05615 0.06663 0.06985 Eigenvalues --- 0.07391 0.07929 0.08432 0.09677 0.10164 Eigenvalues --- 0.10173 0.10638 0.10644 0.13903 0.15606 Eigenvalues --- 0.15964 0.15994 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16004 Eigenvalues --- 0.16010 0.16014 0.16020 0.16027 0.16052 Eigenvalues --- 0.16057 0.16122 0.18452 0.20644 0.22001 Eigenvalues --- 0.22009 0.22024 0.22033 0.22330 0.23524 Eigenvalues --- 0.23807 0.24853 0.24933 0.25034 0.25075 Eigenvalues --- 0.25205 0.26046 0.28939 0.29934 0.31527 Eigenvalues --- 0.32279 0.33049 0.34422 0.34438 0.34444 Eigenvalues --- 0.34453 0.34455 0.34495 0.34754 0.34758 Eigenvalues --- 0.34778 0.34780 0.34891 0.35048 0.35149 Eigenvalues --- 0.35153 0.35175 0.35179 0.35182 0.35188 Eigenvalues --- 0.35213 0.35469 0.36000 0.36481 0.37918 Eigenvalues --- 0.38278 0.39826 0.40116 0.41604 0.41773 Eigenvalues --- 0.42033 0.42179 0.45066 0.45344 0.45726 Eigenvalues --- 0.45938 0.46395 0.46414 0.46470 0.46740 Eigenvalues --- 0.47752 0.54779 0.55251 0.62032 0.64803 Eigenvalues --- 0.96875 0.97846 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D5 D14 1 0.61942 0.42267 -0.22184 0.20760 -0.20278 D6 D52 A24 D25 D51 1 0.17319 -0.15442 0.14965 -0.14491 -0.13722 RFO step: Lambda0=3.892727106D-04 Lambda=-3.72197596D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04812908 RMS(Int)= 0.00181977 Iteration 2 RMS(Cart)= 0.00119829 RMS(Int)= 0.00009462 Iteration 3 RMS(Cart)= 0.00001010 RMS(Int)= 0.00009461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70503 -0.00123 0.00000 -0.01568 -0.01562 2.68941 R2 3.48083 -0.00177 0.00000 0.09391 0.09385 3.57468 R3 2.05736 0.00042 0.00000 0.00070 0.00070 2.05806 R4 2.86169 0.00052 0.00000 -0.00362 -0.00362 2.85806 R5 2.67283 -0.00284 0.00000 0.00184 0.00200 2.67482 R6 2.05805 -0.00005 0.00000 0.00014 0.00014 2.05820 R7 2.60480 0.00105 0.00000 -0.00417 -0.00403 2.60078 R8 2.06206 -0.00001 0.00000 -0.00008 -0.00008 2.06199 R9 6.21280 -0.00068 0.00000 0.07064 0.07059 6.28339 R10 2.06117 0.00006 0.00000 -0.00023 -0.00023 2.06094 R11 2.74645 0.00042 0.00000 0.00166 0.00166 2.74811 R12 2.38877 0.00437 0.00000 -0.00307 -0.00323 2.38555 R13 2.66779 -0.00039 0.00000 0.00383 0.00383 2.67162 R14 2.81624 -0.00083 0.00000 -0.00544 -0.00544 2.81081 R15 2.29673 0.00028 0.00000 -0.00001 -0.00001 2.29671 R16 2.54413 0.00038 0.00000 0.00068 0.00068 2.54481 R17 2.71605 0.00032 0.00000 0.00076 0.00076 2.71681 R18 2.06010 0.00006 0.00000 0.00012 0.00012 2.06022 R19 2.06630 -0.00009 0.00000 -0.00027 -0.00027 2.06604 R20 2.06615 -0.00011 0.00000 -0.00023 -0.00023 2.06593 R21 2.32212 -0.00006 0.00000 -0.00125 -0.00125 2.32087 R22 2.58007 0.00022 0.00000 -0.00134 -0.00134 2.57873 R23 2.70708 -0.00016 0.00000 -0.00035 -0.00035 2.70673 R24 2.06175 0.00002 0.00000 -0.00008 -0.00008 2.06167 R25 2.06628 -0.00003 0.00000 0.00012 0.00012 2.06640 R26 2.06928 0.00007 0.00000 -0.00008 -0.00008 2.06919 R27 2.66514 -0.00001 0.00000 -0.00023 -0.00023 2.66491 R28 2.66584 0.00012 0.00000 -0.00002 -0.00002 2.66582 R29 2.62681 0.00004 0.00000 0.00018 0.00018 2.62699 R30 2.04989 0.00016 0.00000 0.00054 0.00054 2.05043 R31 2.64185 -0.00008 0.00000 -0.00043 -0.00043 2.64142 R32 2.05256 0.00003 0.00000 0.00007 0.00007 2.05263 R33 2.64100 0.00006 0.00000 0.00027 0.00027 2.64127 R34 2.05364 -0.00001 0.00000 0.00001 0.00001 2.05365 R35 2.62907 -0.00015 0.00000 -0.00023 -0.00023 2.62884 R36 2.05326 -0.00002 0.00000 -0.00008 -0.00008 2.05318 R37 2.05232 0.00007 0.00000 0.00027 0.00027 2.05259 R38 2.64617 -0.00022 0.00000 -0.00014 -0.00014 2.64603 R39 2.65828 -0.00001 0.00000 0.00031 0.00031 2.65859 R40 2.63762 0.00018 0.00000 0.00040 0.00040 2.63801 R41 2.04844 -0.00038 0.00000 -0.00174 -0.00174 2.04670 R42 2.63540 -0.00015 0.00000 -0.00041 -0.00041 2.63499 R43 2.05317 0.00001 0.00000 0.00001 0.00001 2.05318 R44 2.63783 -0.00024 0.00000 -0.00032 -0.00032 2.63750 R45 2.05406 -0.00000 0.00000 0.00001 0.00001 2.05406 R46 2.63362 0.00010 0.00000 0.00020 0.00020 2.63382 R47 2.05430 0.00000 0.00000 -0.00000 -0.00000 2.05430 R48 2.05614 -0.00016 0.00000 -0.00050 -0.00050 2.05564 A1 1.71844 0.00074 0.00000 -0.00158 -0.00172 1.71672 A2 1.88841 0.00046 0.00000 0.01222 0.01222 1.90063 A3 2.27774 -0.00223 0.00000 -0.00069 -0.00090 2.27684 A4 1.73444 -0.00048 0.00000 -0.01875 -0.01871 1.71573 A5 1.87960 0.00116 0.00000 -0.01050 -0.01037 1.86923 A6 1.88449 0.00076 0.00000 0.00968 0.00945 1.89394 A7 2.28573 -0.00061 0.00000 0.00374 0.00354 2.28927 A8 1.95522 0.00049 0.00000 -0.00032 -0.00024 1.95498 A9 1.97791 0.00014 0.00000 -0.00434 -0.00423 1.97367 A10 2.29887 0.00049 0.00000 0.00929 0.00916 2.30803 A11 1.97320 -0.00015 0.00000 -0.00458 -0.00451 1.96869 A12 1.99684 -0.00033 0.00000 -0.00511 -0.00504 1.99180 A13 1.26033 0.00088 0.00000 -0.00920 -0.00916 1.25117 A14 2.00642 -0.00032 0.00000 -0.00536 -0.00538 2.00105 A15 2.28069 -0.00028 0.00000 0.00433 0.00414 2.28483 A16 1.78561 -0.00032 0.00000 -0.00848 -0.00850 1.77711 A17 1.84439 -0.00109 0.00000 -0.00466 -0.00462 1.83976 A18 1.98162 0.00067 0.00000 0.00501 0.00493 1.98655 A19 1.72021 -0.00221 0.00000 -0.00464 -0.00470 1.71551 A20 1.35647 0.00126 0.00000 -0.00570 -0.00489 1.35158 A21 3.06477 -0.00110 0.00000 -0.01535 -0.01525 3.04952 A22 2.10724 0.00159 0.00000 0.00880 0.00841 2.11565 A23 1.87115 -0.00049 0.00000 -0.02030 -0.02014 1.85101 A24 2.30045 -0.00111 0.00000 0.01260 0.01275 2.31320 A25 2.19010 -0.00126 0.00000 -0.00058 -0.00058 2.18952 A26 1.93917 -0.00025 0.00000 -0.00345 -0.00345 1.93573 A27 2.15365 0.00151 0.00000 0.00408 0.00407 2.15773 A28 2.00444 0.00095 0.00000 0.00197 0.00197 2.00642 A29 1.83699 0.00000 0.00000 -0.00024 -0.00024 1.83674 A30 1.93054 0.00001 0.00000 0.00015 0.00015 1.93069 A31 1.93050 0.00005 0.00000 -0.00006 -0.00006 1.93044 A32 1.93100 -0.00001 0.00000 0.00022 0.00022 1.93122 A33 1.93125 -0.00000 0.00000 0.00015 0.00015 1.93140 A34 1.90321 -0.00005 0.00000 -0.00021 -0.00021 1.90300 A35 2.17759 0.00022 0.00000 0.00002 0.00002 2.17761 A36 1.95167 0.00013 0.00000 0.00106 0.00106 1.95273 A37 2.15328 -0.00034 0.00000 -0.00100 -0.00101 2.15227 A38 2.00308 -0.00030 0.00000 -0.00143 -0.00143 2.00165 A39 1.83878 0.00008 0.00000 0.00042 0.00042 1.83920 A40 1.93816 0.00000 0.00000 -0.00059 -0.00059 1.93757 A41 1.93956 -0.00012 0.00000 -0.00105 -0.00105 1.93851 A42 1.92860 0.00001 0.00000 0.00014 0.00014 1.92873 A43 1.92220 0.00001 0.00000 0.00089 0.00089 1.92310 A44 1.89647 0.00001 0.00000 0.00020 0.00020 1.89667 A45 2.12326 -0.00008 0.00000 -0.00085 -0.00085 2.12241 A46 2.08554 0.00028 0.00000 0.00136 0.00136 2.08689 A47 2.06964 -0.00020 0.00000 -0.00104 -0.00105 2.06859 A48 2.10440 0.00008 0.00000 0.00061 0.00061 2.10500 A49 2.07954 -0.00006 0.00000 -0.00013 -0.00013 2.07941 A50 2.09883 -0.00002 0.00000 -0.00046 -0.00046 2.09837 A51 2.09767 0.00003 0.00000 0.00004 0.00004 2.09771 A52 2.08920 -0.00000 0.00000 0.00001 0.00001 2.08921 A53 2.09631 -0.00003 0.00000 -0.00004 -0.00004 2.09627 A54 2.09340 -0.00005 0.00000 -0.00032 -0.00033 2.09307 A55 2.09496 0.00000 0.00000 -0.00009 -0.00009 2.09488 A56 2.09480 0.00005 0.00000 0.00039 0.00039 2.09518 A57 2.09569 -0.00001 0.00000 -0.00015 -0.00016 2.09553 A58 2.09700 -0.00000 0.00000 0.00002 0.00002 2.09702 A59 2.09047 0.00002 0.00000 0.00011 0.00011 2.09059 A60 2.10532 0.00015 0.00000 0.00072 0.00072 2.10603 A61 2.08181 -0.00006 0.00000 -0.00036 -0.00036 2.08145 A62 2.09548 -0.00009 0.00000 -0.00037 -0.00037 2.09512 A63 2.21295 -0.00019 0.00000 -0.00015 -0.00017 2.21278 A64 2.00585 0.00045 0.00000 0.00135 0.00133 2.00718 A65 2.06200 -0.00024 0.00000 -0.00049 -0.00051 2.06150 A66 2.10316 0.00015 0.00000 0.00056 0.00056 2.10372 A67 2.11154 -0.00009 0.00000 -0.00168 -0.00169 2.10986 A68 2.06844 -0.00006 0.00000 0.00112 0.00112 2.06956 A69 2.10870 -0.00000 0.00000 -0.00023 -0.00023 2.10847 A70 2.07660 0.00006 0.00000 0.00071 0.00071 2.07732 A71 2.09788 -0.00006 0.00000 -0.00048 -0.00048 2.09740 A72 2.08193 -0.00007 0.00000 -0.00005 -0.00006 2.08188 A73 2.10100 0.00003 0.00000 0.00007 0.00007 2.10107 A74 2.10018 0.00004 0.00000 0.00001 0.00001 2.10019 A75 2.09248 0.00004 0.00000 0.00036 0.00036 2.09284 A76 2.10163 -0.00007 0.00000 -0.00059 -0.00059 2.10104 A77 2.08893 0.00004 0.00000 0.00026 0.00026 2.08919 A78 2.11772 0.00012 0.00000 -0.00003 -0.00003 2.11769 A79 2.08136 -0.00009 0.00000 -0.00066 -0.00066 2.08070 A80 2.08410 -0.00003 0.00000 0.00069 0.00069 2.08479 D1 1.18651 0.00010 0.00000 0.00329 0.00335 1.18986 D2 -1.54438 -0.00003 0.00000 0.00729 0.00734 -1.53704 D3 2.98144 -0.00004 0.00000 -0.01471 -0.01472 2.96672 D4 0.25055 -0.00016 0.00000 -0.01072 -0.01073 0.23982 D5 -0.94425 -0.00087 0.00000 0.02123 0.02130 -0.92296 D6 2.60804 -0.00099 0.00000 0.02523 0.02529 2.63333 D7 -1.19955 0.00045 0.00000 0.03543 0.03567 -1.16388 D8 1.85330 0.00027 0.00000 0.04714 0.04723 1.90052 D9 -3.12212 -0.00009 0.00000 0.02723 0.02743 -3.09469 D10 -0.06928 -0.00027 0.00000 0.03894 0.03899 -0.03029 D11 1.19944 -0.00108 0.00000 0.02764 0.02776 1.22720 D12 -2.03091 -0.00126 0.00000 0.03935 0.03932 -1.99159 D13 1.51412 0.00027 0.00000 -0.02398 -0.02405 1.49007 D14 -1.70359 0.00066 0.00000 -0.01267 -0.01274 -1.71633 D15 -0.55231 -0.00037 0.00000 -0.00894 -0.00892 -0.56123 D16 2.51317 0.00002 0.00000 0.00237 0.00239 2.51556 D17 -2.41030 -0.00064 0.00000 0.01275 0.01280 -2.39750 D18 0.65518 -0.00026 0.00000 0.02405 0.02410 0.67928 D19 0.41386 -0.00086 0.00000 -0.00178 -0.00173 0.41213 D20 -2.53325 -0.00086 0.00000 0.00179 0.00181 -2.53144 D21 3.14060 -0.00068 0.00000 -0.00505 -0.00500 3.13560 D22 0.19349 -0.00068 0.00000 -0.00149 -0.00146 0.19203 D23 -1.04932 -0.00034 0.00000 -0.01911 -0.01911 -1.06843 D24 -2.71786 -0.00045 0.00000 -0.00695 -0.00699 -2.72486 D25 0.62006 -0.00100 0.00000 -0.03403 -0.03401 0.58605 D26 1.89574 -0.00031 0.00000 -0.02264 -0.02262 1.87312 D27 0.22719 -0.00043 0.00000 -0.01048 -0.01050 0.21669 D28 -2.71807 -0.00098 0.00000 -0.03756 -0.03752 -2.75559 D29 0.60415 0.00035 0.00000 0.01961 0.01981 0.62396 D30 -2.57922 -0.00018 0.00000 0.00704 0.00656 -2.57266 D31 2.56863 0.00019 0.00000 0.01518 0.01549 2.58411 D32 -0.61474 -0.00034 0.00000 0.00261 0.00224 -0.61250 D33 -1.63651 0.00036 0.00000 0.01513 0.01542 -1.62110 D34 1.46330 -0.00018 0.00000 0.00256 0.00217 1.46547 D35 0.46136 -0.00010 0.00000 0.03003 0.03006 0.49142 D36 -2.78626 -0.00003 0.00000 0.02402 0.02405 -2.76221 D37 1.85400 0.00013 0.00000 0.01458 0.01459 1.86859 D38 -1.39362 0.00020 0.00000 0.00857 0.00858 -1.38503 D39 -2.48611 -0.00056 0.00000 0.00418 0.00414 -2.48197 D40 0.54945 -0.00049 0.00000 -0.00183 -0.00187 0.54759 D41 0.40672 -0.00133 0.00000 -0.03714 -0.03714 0.36958 D42 -2.62104 -0.00120 0.00000 -0.05017 -0.05023 -2.67127 D43 -0.15393 -0.00059 0.00000 -0.10003 -0.09993 -0.25386 D44 3.10149 -0.00046 0.00000 -0.11306 -0.11302 2.98848 D45 -1.64940 0.00052 0.00000 0.01063 0.01063 -1.63877 D46 1.52989 -0.00012 0.00000 0.00834 0.00834 1.53823 D47 -1.08119 -0.00020 0.00000 0.07582 0.07583 -1.00536 D48 2.09810 -0.00083 0.00000 0.07353 0.07353 2.17163 D49 -0.37985 0.00024 0.00000 -0.01129 -0.01123 -0.39108 D50 2.78564 0.00013 0.00000 -0.01353 -0.01347 2.77217 D51 2.65936 0.00023 0.00000 0.00160 0.00154 2.66089 D52 -0.45834 0.00012 0.00000 -0.00064 -0.00070 -0.45904 D53 3.11494 0.00003 0.00000 0.00240 0.00240 3.11735 D54 -0.00334 -0.00004 0.00000 0.00029 0.00029 -0.00306 D55 3.12385 0.00003 0.00000 0.00424 0.00424 3.12809 D56 -1.07316 0.00003 0.00000 0.00444 0.00444 -1.06872 D57 1.03739 0.00000 0.00000 0.00424 0.00424 1.04163 D58 3.10346 0.00026 0.00000 -0.01130 -0.01130 3.09216 D59 -0.00105 -0.00038 0.00000 -0.01358 -0.01358 -0.01463 D60 -3.06698 -0.00002 0.00000 -0.00776 -0.00776 -3.07475 D61 -0.97856 0.00004 0.00000 -0.00766 -0.00766 -0.98623 D62 1.13469 -0.00003 0.00000 -0.00852 -0.00852 1.12617 D63 3.03953 0.00017 0.00000 -0.00059 -0.00059 3.03894 D64 -0.07076 0.00013 0.00000 -0.00156 -0.00156 -0.07232 D65 0.00303 0.00007 0.00000 0.00522 0.00521 0.00825 D66 -3.10726 0.00004 0.00000 0.00425 0.00425 -3.10301 D67 -3.05924 -0.00019 0.00000 -0.00268 -0.00268 -3.06192 D68 0.11882 -0.00016 0.00000 -0.00255 -0.00255 0.11627 D69 -0.02042 -0.00011 0.00000 -0.00850 -0.00850 -0.02891 D70 -3.12554 -0.00009 0.00000 -0.00837 -0.00837 -3.13390 D71 0.01074 0.00001 0.00000 0.00067 0.00067 0.01140 D72 -3.12977 -0.00003 0.00000 -0.00194 -0.00194 -3.13171 D73 3.12068 0.00004 0.00000 0.00165 0.00165 3.12233 D74 -0.01983 0.00001 0.00000 -0.00095 -0.00095 -0.02078 D75 -0.00737 -0.00005 0.00000 -0.00343 -0.00343 -0.01080 D76 -3.14088 -0.00000 0.00000 -0.00053 -0.00053 -3.14141 D77 3.13314 -0.00001 0.00000 -0.00081 -0.00081 3.13232 D78 -0.00037 0.00003 0.00000 0.00208 0.00208 0.00171 D79 -0.00997 0.00001 0.00000 0.00017 0.00018 -0.00979 D80 3.13826 0.00004 0.00000 0.00351 0.00351 -3.14141 D81 3.12355 -0.00003 0.00000 -0.00272 -0.00272 3.12082 D82 -0.01141 -0.00000 0.00000 0.00061 0.00061 -0.01080 D83 0.02400 0.00007 0.00000 0.00588 0.00588 0.02988 D84 3.12884 0.00005 0.00000 0.00575 0.00575 3.13459 D85 -3.12420 0.00004 0.00000 0.00255 0.00255 -3.12165 D86 -0.01937 0.00002 0.00000 0.00242 0.00242 -0.01694 D87 3.08056 0.00031 0.00000 0.00754 0.00753 3.08809 D88 -0.05079 0.00024 0.00000 0.00762 0.00761 -0.04318 D89 0.01725 -0.00011 0.00000 -0.00416 -0.00416 0.01309 D90 -3.11410 -0.00018 0.00000 -0.00408 -0.00408 -3.11818 D91 -3.10368 -0.00019 0.00000 -0.00532 -0.00533 -3.10901 D92 0.04023 -0.00020 0.00000 -0.00724 -0.00724 0.03298 D93 -0.03121 0.00015 0.00000 0.00495 0.00495 -0.02626 D94 3.11271 0.00015 0.00000 0.00303 0.00303 3.11573 D95 0.00203 0.00000 0.00000 0.00144 0.00144 0.00347 D96 -3.13998 0.00001 0.00000 0.00099 0.00099 -3.13899 D97 3.13364 0.00007 0.00000 0.00135 0.00135 3.13499 D98 -0.00837 0.00008 0.00000 0.00090 0.00090 -0.00748 D99 -0.00810 0.00006 0.00000 0.00065 0.00065 -0.00745 D100 -3.13739 -0.00001 0.00000 -0.00210 -0.00210 -3.13948 D101 3.13391 0.00006 0.00000 0.00111 0.00111 3.13502 D102 0.00463 -0.00001 0.00000 -0.00164 -0.00164 0.00299 D103 -0.00557 -0.00002 0.00000 0.00009 0.00009 -0.00548 D104 -3.12875 -0.00006 0.00000 -0.00194 -0.00194 -3.13069 D105 3.12372 0.00005 0.00000 0.00284 0.00284 3.12656 D106 0.00054 0.00001 0.00000 0.00081 0.00081 0.00135 D107 0.02565 -0.00009 0.00000 -0.00294 -0.00294 0.02270 D108 -3.11827 -0.00008 0.00000 -0.00102 -0.00102 -3.11929 D109 -3.13422 -0.00005 0.00000 -0.00094 -0.00094 -3.13516 D110 0.00505 -0.00004 0.00000 0.00098 0.00098 0.00603 Item Value Threshold Converged? Maximum Force 0.004371 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.208126 0.001800 NO RMS Displacement 0.047915 0.001200 NO Predicted change in Energy= 2.309420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362453 -0.210735 -0.315569 2 6 0 0.253464 -0.641902 1.036333 3 6 0 1.208261 -0.685044 2.080371 4 6 0 2.372502 0.015601 2.298925 5 6 0 2.692666 -1.682519 -0.541795 6 6 0 1.502500 -1.580412 -0.950053 7 6 0 0.666154 -2.434736 -1.834960 8 8 0 -0.545851 -2.516132 -1.795742 9 8 0 1.433994 -3.142142 -2.685533 10 6 0 0.713442 -4.023985 -3.563070 11 1 0 1.475641 -4.498476 -4.181529 12 1 0 0.161965 -4.772949 -2.988414 13 1 0 0.010144 -3.460615 -4.182072 14 6 0 4.013107 -1.676515 -0.036706 15 8 0 4.872668 -0.850974 -0.333338 16 8 0 4.243622 -2.732080 0.796839 17 6 0 5.584131 -2.820365 1.293672 18 1 0 5.616361 -3.741683 1.877107 19 1 0 6.304829 -2.861632 0.472322 20 1 0 5.825700 -1.962050 1.929202 21 1 0 3.093057 -0.489227 2.943416 22 6 0 2.734922 1.385737 1.973062 23 6 0 1.764711 2.405088 1.881895 24 6 0 2.144396 3.728477 1.689591 25 6 0 3.496684 4.061562 1.570587 26 6 0 4.470984 3.063233 1.658038 27 6 0 4.096584 1.741108 1.874918 28 1 0 4.853639 0.964648 1.936306 29 1 0 5.523183 3.318038 1.566226 30 1 0 3.790555 5.096995 1.420477 31 1 0 1.385224 4.503092 1.630714 32 1 0 0.716333 2.148098 1.992228 33 1 0 1.072280 -1.541582 2.742547 34 1 0 -0.562657 -1.349788 1.174510 35 1 0 -0.541332 -0.497610 -0.851263 36 6 0 0.869301 1.092376 -0.892137 37 6 0 2.199654 1.420452 -1.180484 38 6 0 2.515954 2.644425 -1.772596 39 6 0 1.517145 3.565866 -2.085023 40 6 0 0.186183 3.250241 -1.807677 41 6 0 -0.131077 2.021865 -1.230615 42 1 0 -1.172640 1.775061 -1.036865 43 1 0 -0.607705 3.951142 -2.053108 44 1 0 1.771018 4.516074 -2.547779 45 1 0 3.556169 2.872649 -1.987860 46 1 0 3.003354 0.729092 -0.958860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423173 0.000000 3 C 2.584742 1.415456 0.000000 4 C 3.305617 2.552797 1.376272 0.000000 5 C 2.765361 3.085949 3.173984 3.325027 0.000000 6 C 1.891638 2.527177 3.173599 3.722904 1.262376 7 C 2.710529 3.410116 4.322629 5.099488 2.518899 8 O 2.886310 3.488881 4.631851 5.629631 3.571454 9 O 3.918939 4.636501 5.366761 5.974693 2.882770 10 C 5.020989 5.727528 6.575850 7.309837 4.304403 11 H 5.879589 6.602497 7.336563 7.948430 4.760087 12 H 5.291323 5.768233 6.595323 7.468108 4.684138 13 H 5.063170 5.936000 6.953954 7.724515 4.858926 14 C 3.943799 4.044349 3.651327 3.318134 1.413760 15 O 4.555465 4.822526 4.391059 3.732370 2.342506 16 O 4.760053 4.510828 3.879591 3.647890 2.301953 17 C 6.055224 5.764368 4.932213 4.400885 3.608906 18 H 6.699177 6.251097 5.368026 4.981739 4.317318 19 H 6.554377 6.470265 5.770473 5.203666 3.932743 20 H 6.160614 5.795673 4.793155 3.996545 3.999983 21 H 4.260837 3.423969 2.082221 1.090605 3.705530 22 C 3.662671 3.338625 2.574945 1.454238 3.967428 23 C 3.692926 3.504710 3.146100 2.500595 4.841891 24 C 4.765855 4.806515 4.528601 3.769453 5.878654 25 C 5.624367 5.738160 5.294056 4.261932 6.172769 26 C 5.611953 5.648187 4.987315 3.755320 5.524839 27 C 4.748858 4.599080 3.777676 2.475806 4.419583 28 H 5.159769 4.955055 4.003876 2.681087 4.221172 29 H 6.528898 6.613006 5.908262 4.622740 6.120552 30 H 6.552689 6.752298 6.366764 5.348188 7.142667 31 H 5.201369 5.301428 5.210592 4.643146 6.685132 32 H 3.318922 2.985311 2.876883 2.717445 5.000079 33 H 3.409850 2.095483 1.091158 2.076583 3.665026 34 H 2.091317 1.089151 2.097289 3.426916 3.695070 35 H 1.089079 2.053178 3.419165 4.321747 3.458109 36 C 1.512423 2.665703 3.479931 3.688080 3.338778 37 C 2.604641 3.599339 4.006139 3.756298 3.206153 38 C 3.861662 4.879435 5.257450 4.848565 4.502060 39 C 4.327470 5.389347 5.959543 5.705701 5.595440 40 C 3.773037 4.820964 5.625658 5.666310 5.676005 41 C 2.462800 3.518889 4.481497 4.769765 4.708552 42 H 2.611545 3.489074 4.630116 5.176025 5.209659 43 H 4.613184 5.601991 6.471291 6.581057 6.701839 44 H 5.413829 6.461699 6.984848 6.641279 6.579967 45 H 4.743799 5.692598 5.892398 5.285860 4.856573 46 H 2.876013 3.663648 3.802508 3.394143 2.467050 6 7 8 9 10 6 C 0.000000 7 C 1.487415 0.000000 8 O 2.405515 1.215368 0.000000 9 O 2.335719 1.346653 2.259071 0.000000 10 C 3.663539 2.348257 2.642515 1.437676 0.000000 11 H 4.354108 3.228108 3.702445 2.019748 1.090221 12 H 4.017990 2.655542 2.648905 2.090293 1.093299 13 H 4.025945 2.644185 2.625976 2.090073 1.093241 14 C 2.673310 3.874366 4.958151 3.976955 5.369697 15 O 3.502920 4.738980 5.854206 4.754656 6.148035 16 O 3.448438 4.451186 5.450428 4.493226 5.756735 17 C 4.819906 5.841536 6.871223 5.758580 6.982854 18 H 5.439465 6.323930 7.277682 6.218466 7.328972 19 H 5.169820 6.107409 7.224631 5.811692 6.992786 20 H 5.208244 6.404159 7.401275 6.478848 7.781504 21 H 4.345072 5.701556 6.309486 6.440148 7.777624 22 C 4.342983 5.777269 6.339711 6.625451 8.000014 23 C 4.896212 6.200462 6.563696 7.193228 8.490335 24 C 5.963561 7.252093 7.640688 8.176294 9.473053 25 C 6.493248 7.862031 8.422607 8.617575 9.973813 26 C 6.097333 7.543568 8.259936 8.160674 9.571193 27 C 5.073680 6.555053 7.290407 7.192582 8.617056 28 H 5.102797 6.581283 7.429570 7.065486 8.501225 29 H 6.818531 8.261549 9.064962 8.748305 10.166050 30 H 7.445964 8.779905 9.333177 9.502425 10.839587 31 H 6.609322 7.788544 8.046065 8.779634 10.006884 32 H 4.814236 5.970951 6.139777 7.098107 8.303972 33 H 3.717780 4.681477 4.915705 5.670685 6.786154 34 H 2.971840 3.426952 3.191087 4.700966 5.587882 35 H 2.315053 2.485587 2.228562 3.776243 4.622085 36 C 2.747379 3.656597 3.980010 4.633173 5.773675 37 C 3.089387 4.200290 4.838701 4.865046 6.125964 38 C 4.421868 5.405879 6.000544 5.957219 7.136003 39 C 5.269967 6.065801 6.428867 6.735347 7.774085 40 C 5.079706 5.705268 5.812664 6.571927 7.501584 41 C 3.965311 4.567506 4.591821 5.588668 6.534972 42 H 4.292216 4.662673 4.402624 5.804441 6.600602 43 H 6.022274 6.515347 6.472688 7.408318 8.223628 44 H 6.308089 7.074080 7.442134 7.666867 8.664981 45 H 5.012420 6.045155 6.775134 6.416237 7.624037 46 H 2.754350 4.029870 4.881465 4.520037 5.883650 11 12 13 14 15 11 H 0.000000 12 H 1.795718 0.000000 13 H 1.795783 1.780474 0.000000 14 C 5.619765 5.756021 6.032478 0.000000 15 O 6.297035 6.679973 6.728084 1.228151 0.000000 16 O 5.963726 5.929015 6.575915 1.364606 2.282884 17 C 7.047948 7.179744 7.839835 2.355082 2.651762 18 H 7.377355 7.381547 8.259680 3.240064 3.714209 19 H 6.903525 7.305108 7.851447 2.629752 2.596713 20 H 7.918176 8.010118 8.568200 2.689203 2.694781 21 H 8.333964 7.882143 8.313006 3.337255 3.746330 22 C 8.607482 8.316596 8.294409 3.879473 3.859055 23 C 9.192816 8.821163 8.617231 5.039425 5.016831 24 C 10.129168 9.903939 9.524416 5.973787 5.701498 25 C 10.509316 10.485868 10.091194 5.981272 5.445298 26 C 10.012596 10.077842 9.826829 5.054406 4.409982 27 C 9.081977 9.031399 8.969060 3.916813 3.492504 28 H 8.870429 8.898579 8.970895 3.402208 2.906567 29 H 10.512715 10.721543 10.458808 5.458505 4.627329 30 H 11.349642 11.402666 10.904713 6.932053 6.294853 31 H 10.715343 10.434446 9.954896 6.919076 6.684743 32 H 9.103229 8.544882 8.371281 5.441779 5.628304 33 H 7.539811 6.641861 7.263688 4.048570 4.937708 34 H 6.538811 5.438111 5.785902 4.744620 5.662613 35 H 5.582632 4.831208 4.491972 4.774541 5.450184 36 C 6.515012 6.268711 5.682566 4.275750 4.485065 37 C 6.675641 6.766019 6.134191 3.766703 3.608606 38 C 7.609616 7.876352 7.025395 4.891351 4.454591 39 C 8.332507 8.496379 7.485994 6.156947 5.816907 40 C 8.206125 8.109643 7.120697 6.484953 6.399748 41 C 7.335141 7.024617 6.228052 5.681347 5.839159 42 H 7.500638 6.961764 6.221223 6.309174 6.628481 43 H 8.959160 8.807778 7.736173 7.555681 7.486816 44 H 9.166161 9.437646 8.330616 7.048448 6.582491 45 H 7.967074 8.424779 7.582816 4.970985 4.282053 46 H 6.328267 6.516520 6.074705 2.767113 2.526306 16 17 18 19 20 16 O 0.000000 17 C 1.432341 0.000000 18 H 2.017595 1.090991 0.000000 19 H 2.090614 1.093492 1.794965 0.000000 20 H 2.092405 1.094970 1.792660 1.778008 0.000000 21 H 3.310888 3.789631 4.252357 4.695752 3.265758 22 C 4.540494 5.125510 5.882374 5.747747 4.556589 23 C 5.806276 6.499179 7.253828 7.094921 5.963704 24 C 6.851464 7.407824 8.239721 7.887996 6.781704 25 C 6.878239 7.196877 8.091824 7.551323 6.468139 26 C 5.863361 5.999048 6.904111 6.314501 5.211742 27 C 4.603616 4.832978 5.689527 5.294226 4.087318 28 H 3.916159 3.908059 4.768102 4.346219 3.083912 29 H 6.231625 6.144753 7.067176 6.324232 5.301188 30 H 7.866932 8.118965 9.036831 8.400019 7.364152 31 H 7.823906 8.448517 9.270358 8.932163 7.848884 32 H 6.138963 6.990641 7.662444 7.657597 6.557661 33 H 3.906466 4.908291 5.122314 5.854573 4.840798 34 H 5.015345 6.321376 6.662962 7.066902 6.461852 35 H 5.532168 6.893274 7.475640 7.362771 7.100328 36 C 5.372630 6.505146 7.319250 6.858636 6.469572 37 C 5.033005 5.963277 6.904375 6.157960 5.853177 38 C 6.204325 6.977080 7.982182 7.050666 6.773281 39 C 7.443314 8.290953 9.268350 8.412768 8.076850 40 C 7.683390 8.695312 9.589132 8.943780 8.540280 41 C 6.771157 7.904608 8.712604 8.256478 7.831936 42 H 7.280982 8.497253 9.220425 8.926876 8.469966 43 H 8.736305 9.766938 10.647306 10.028699 9.602777 44 H 8.356793 9.117013 10.127035 9.170987 8.857195 45 H 6.296041 6.876881 7.932953 6.818329 6.623327 46 H 4.074366 4.932845 5.904095 5.083435 4.852709 21 22 23 24 25 21 H 0.000000 22 C 2.141340 0.000000 23 C 3.356842 1.410212 0.000000 24 C 4.501229 2.432594 1.390145 0.000000 25 C 4.770456 2.811104 2.416723 1.397780 0.000000 26 C 4.021300 2.434573 2.794134 2.420033 1.397702 27 C 2.668923 1.410689 2.424572 2.791957 2.415989 28 H 2.495530 2.160469 3.408710 3.878095 3.400875 29 H 4.722015 3.416679 3.880623 3.405859 2.158598 30 H 5.831957 3.897839 3.400488 2.157569 1.086745 31 H 5.437199 3.414205 2.146794 1.086203 2.157968 32 H 3.675468 2.157838 1.085041 2.151407 3.401393 33 H 2.287213 3.453358 4.098339 5.480117 6.216627 34 H 4.151366 4.358304 4.473939 5.777735 6.776270 35 H 5.254374 4.717801 4.605827 5.615059 6.554157 36 C 4.707231 3.431613 3.196909 3.903872 4.667357 37 C 4.631587 3.198839 3.246051 3.683390 4.028168 38 C 5.691537 3.957549 3.738576 3.646911 3.761247 39 C 6.649246 4.764871 4.140669 3.829830 4.186619 40 C 6.708682 4.926097 4.101094 4.036606 4.798992 41 C 5.841503 4.345361 3.664504 4.076506 5.016746 42 H 6.258260 4.947755 4.188571 4.717216 5.816312 43 H 7.640534 5.827907 4.847978 4.650960 5.476255 44 H 7.546791 5.582664 4.906967 4.326087 4.488368 45 H 5.986164 4.309786 4.289865 4.031028 3.752279 46 H 4.089023 3.016522 3.523222 4.092483 4.212700 26 27 28 29 30 26 C 0.000000 27 C 1.391124 0.000000 28 H 2.151259 1.086182 0.000000 29 H 1.086497 2.148763 2.474609 0.000000 30 H 2.157686 3.400316 4.297967 2.487555 0.000000 31 H 3.405269 3.878101 4.964260 4.304789 2.486471 32 H 3.878990 3.406685 4.303601 4.965485 4.298108 33 H 5.825090 4.547005 4.607591 6.694040 7.294354 34 H 6.711639 5.634957 5.939126 7.679810 7.782800 35 H 6.640746 5.827022 6.246155 7.561862 7.431397 36 C 4.833197 4.300326 4.887879 5.714520 5.469816 37 C 3.989345 3.610630 4.118954 4.710743 4.776289 38 C 3.970742 4.076608 4.694931 4.543667 4.223201 39 C 4.794613 5.066003 5.836918 5.425991 4.449864 40 C 5.514133 5.579446 6.405192 6.314379 5.179090 41 C 5.532425 5.253216 5.999541 6.439956 5.644813 42 H 6.385326 6.020329 6.768498 7.347850 6.458102 43 H 6.352485 6.514904 7.393298 7.147600 5.720443 44 H 5.204754 5.715676 6.497862 5.695531 4.490330 45 H 3.763745 4.061217 4.552250 4.086446 4.076692 46 H 3.801356 3.201504 3.443985 4.407748 5.035823 31 32 33 34 35 31 H 0.000000 32 H 2.474693 0.000000 33 H 6.154039 3.781986 0.000000 34 H 6.185352 3.813094 2.273442 0.000000 35 H 5.905832 4.082515 4.075425 2.197822 0.000000 36 C 4.273633 3.075306 4.493313 3.505096 2.125937 37 C 4.250741 3.577123 5.043292 4.566245 3.361599 38 C 4.039271 4.202246 6.324031 5.840978 4.479758 39 C 3.834384 4.390369 7.041971 6.254102 4.719251 40 C 3.850956 3.991873 6.667178 5.533034 3.935783 41 C 4.079566 3.334779 5.471037 4.164005 2.580692 42 H 4.593561 3.589259 5.506700 3.876461 2.366016 43 H 4.224566 4.622638 7.482691 6.206400 4.608712 44 H 4.196285 5.227938 8.072855 7.328699 5.775999 45 H 4.523872 4.942746 6.930504 6.692854 5.425865 46 H 4.854618 3.994116 4.752412 4.646444 3.752488 36 37 38 39 40 36 C 0.000000 37 C 1.400220 0.000000 38 C 2.428072 1.395977 0.000000 39 C 2.821495 2.426274 1.394375 0.000000 40 C 2.441566 2.792053 2.407504 1.395708 0.000000 41 C 1.406867 2.407596 2.772742 2.414661 1.393758 42 H 2.157899 3.393927 3.860417 3.397140 2.148652 43 H 3.420810 3.879062 3.397564 2.159732 1.087087 44 H 3.908447 3.411173 2.158451 1.086964 2.159117 45 H 3.404298 2.144963 1.086495 2.155831 3.395857 46 H 2.165781 1.083065 2.137341 3.394753 3.874678 41 42 43 44 45 41 C 0.000000 42 H 1.087798 0.000000 43 H 2.150761 2.467230 0.000000 44 H 3.402053 4.296642 2.494428 0.000000 45 H 3.859150 4.946789 4.301773 2.490205 0.000000 46 H 3.401437 4.305701 4.961727 4.287721 2.441165 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.652349 1.315687 1.089669 2 6 0 -0.541370 0.489274 2.242990 3 6 0 -0.017148 -0.815193 2.407532 4 6 0 0.899414 -1.542204 1.682622 5 6 0 -1.681065 -0.845602 -0.295175 6 6 0 -1.946733 0.305140 0.150701 7 6 0 -3.203920 1.098442 0.201268 8 8 0 -3.467455 1.949810 1.027611 9 8 0 -4.043537 0.731881 -0.785724 10 6 0 -5.303288 1.424530 -0.799049 11 1 0 -5.843156 1.020901 -1.655908 12 1 0 -5.854706 1.238634 0.126523 13 1 0 -5.149348 2.500938 -0.912298 14 6 0 -1.258010 -2.106584 -0.774411 15 8 0 -0.477998 -2.275312 -1.707935 16 8 0 -1.855778 -3.132799 -0.102322 17 6 0 -1.518059 -4.439370 -0.582338 18 1 0 -2.123843 -5.129532 0.006697 19 1 0 -1.750009 -4.538300 -1.646358 20 1 0 -0.453777 -4.650102 -0.434502 21 1 0 0.811319 -2.623703 1.792247 22 6 0 2.078272 -1.120958 0.942586 23 6 0 2.804074 0.033049 1.303388 24 6 0 3.994867 0.350208 0.660019 25 6 0 4.479735 -0.467713 -0.364529 26 6 0 3.772266 -1.614868 -0.734787 27 6 0 2.592976 -1.949069 -0.076901 28 1 0 2.040062 -2.837085 -0.369311 29 1 0 4.145878 -2.253344 -1.530550 30 1 0 5.411019 -0.217375 -0.865586 31 1 0 4.546718 1.237726 0.956007 32 1 0 2.436258 0.657632 2.110804 33 1 0 -0.562260 -1.399285 3.150710 34 1 0 -1.268312 0.757060 3.008558 35 1 0 -1.271620 2.178168 1.331996 36 6 0 0.393560 1.742738 0.084123 37 6 0 0.804967 1.032835 -1.050513 38 6 0 1.740894 1.580966 -1.929344 39 6 0 2.287830 2.841956 -1.694723 40 6 0 1.883380 3.563037 -0.570240 41 6 0 0.937501 3.022292 0.298936 42 1 0 0.612199 3.599521 1.161659 43 1 0 2.290647 4.551962 -0.375512 44 1 0 3.014639 3.262988 -2.384630 45 1 0 2.040826 1.009689 -2.803505 46 1 0 0.398846 0.053307 -1.271017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2709231 0.1814821 0.1362492 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2302.6607774817 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.02D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.000665 -0.001704 0.001749 Ang= -0.29 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12346335 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.000333592 -0.000560459 0.000452356 2 6 -0.000095355 -0.000001062 -0.000544858 3 6 -0.000476812 -0.000159671 -0.000847532 4 6 0.000299089 0.000124136 -0.000010404 5 6 0.001044317 -0.000910952 0.000057340 6 6 -0.000437160 0.001094823 0.000436261 7 6 0.000063021 -0.000071489 0.000309000 8 8 -0.000218896 -0.000210892 -0.000424523 9 8 -0.000118068 0.000036824 0.000151924 10 6 -0.000040254 -0.000055250 -0.000082310 11 1 -0.000011652 0.000003458 0.000003567 12 1 0.000005976 0.000003600 0.000012708 13 1 0.000003451 -0.000003573 -0.000004564 14 6 0.000244940 0.000431475 -0.000720856 15 8 -0.000575122 0.000002665 0.000204108 16 8 -0.000309143 0.000109912 0.000037314 17 6 0.000133671 -0.000048403 0.000077572 18 1 0.000016648 -0.000011603 0.000013792 19 1 0.000006442 0.000018875 0.000054760 20 1 0.000026830 -0.000038140 -0.000012423 21 1 0.000090503 0.000109262 0.000188037 22 6 0.000255224 0.000303649 0.000188975 23 6 -0.000034913 -0.000218516 -0.000082182 24 6 0.000039320 0.000059648 -0.000022122 25 6 -0.000013228 0.000011032 0.000090813 26 6 -0.000037181 0.000039121 0.000054683 27 6 -0.000162617 -0.000089636 -0.000008897 28 1 0.000032956 0.000005931 0.000004378 29 1 0.000014700 -0.000007258 -0.000010349 30 1 0.000010546 -0.000012262 -0.000031527 31 1 0.000002102 -0.000009283 0.000024303 32 1 0.000013553 -0.000005013 0.000029900 33 1 -0.000123968 0.000008606 -0.000004301 34 1 -0.000088535 -0.000001356 0.000045478 35 1 0.000043567 0.000183818 0.000397522 36 6 -0.000137655 0.000091501 0.000239484 37 6 0.000061664 0.000177540 -0.000108660 38 6 0.000087520 -0.000119554 -0.000017156 39 6 -0.000020963 0.000013329 -0.000016323 40 6 -0.000009178 0.000015222 0.000138543 41 6 0.000023489 -0.000102686 -0.000213271 42 1 0.000003337 0.000040470 0.000028485 43 1 -0.000021485 -0.000017187 -0.000002160 44 1 -0.000006323 -0.000023888 -0.000038105 45 1 -0.000009430 -0.000012690 0.000024192 46 1 0.000091481 -0.000194075 -0.000062971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001094823 RMS 0.000242164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000875727 RMS 0.000170474 Search for a saddle point. Step number 55 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01878 -0.00063 0.00194 0.00521 0.01171 Eigenvalues --- 0.01196 0.01307 0.01380 0.01605 0.01705 Eigenvalues --- 0.01813 0.01839 0.01919 0.02008 0.02114 Eigenvalues --- 0.02124 0.02128 0.02138 0.02142 0.02151 Eigenvalues --- 0.02152 0.02154 0.02160 0.02165 0.02165 Eigenvalues --- 0.02180 0.02203 0.02298 0.02308 0.02396 Eigenvalues --- 0.02510 0.02979 0.03272 0.03563 0.04394 Eigenvalues --- 0.04808 0.05444 0.05623 0.06658 0.06947 Eigenvalues --- 0.07376 0.07918 0.08420 0.09672 0.10164 Eigenvalues --- 0.10173 0.10638 0.10644 0.13845 0.15605 Eigenvalues --- 0.15964 0.15995 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16005 Eigenvalues --- 0.16010 0.16014 0.16020 0.16027 0.16052 Eigenvalues --- 0.16057 0.16122 0.18401 0.20714 0.22001 Eigenvalues --- 0.22010 0.22027 0.22034 0.22432 0.23524 Eigenvalues --- 0.23824 0.24858 0.24941 0.25039 0.25075 Eigenvalues --- 0.25208 0.26048 0.28951 0.29933 0.31540 Eigenvalues --- 0.32261 0.33050 0.34422 0.34438 0.34444 Eigenvalues --- 0.34453 0.34456 0.34496 0.34754 0.34758 Eigenvalues --- 0.34778 0.34780 0.34892 0.35052 0.35149 Eigenvalues --- 0.35153 0.35175 0.35179 0.35182 0.35188 Eigenvalues --- 0.35214 0.35469 0.36008 0.36484 0.37930 Eigenvalues --- 0.38305 0.39828 0.40116 0.41604 0.41775 Eigenvalues --- 0.42034 0.42184 0.45069 0.45345 0.45727 Eigenvalues --- 0.45939 0.46395 0.46415 0.46470 0.46740 Eigenvalues --- 0.47742 0.54781 0.55250 0.62127 0.64818 Eigenvalues --- 0.96875 0.97848 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D5 D14 1 -0.62212 -0.44464 0.23610 -0.21668 0.21640 D6 D25 A24 D28 D15 1 -0.17886 0.15063 -0.14790 0.11568 0.10682 RFO step: Lambda0=7.249832969D-06 Lambda=-6.55177778D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05323426 RMS(Int)= 0.03288352 Iteration 2 RMS(Cart)= 0.02133055 RMS(Int)= 0.00713332 Iteration 3 RMS(Cart)= 0.00638129 RMS(Int)= 0.00165783 Iteration 4 RMS(Cart)= 0.00051661 RMS(Int)= 0.00165612 Iteration 5 RMS(Cart)= 0.00000260 RMS(Int)= 0.00165612 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00165612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68941 -0.00088 0.00000 -0.01141 -0.00924 2.68017 R2 3.57468 -0.00046 0.00000 0.03752 0.03799 3.61266 R3 2.05806 -0.00028 0.00000 -0.00233 -0.00233 2.05574 R4 2.85806 -0.00008 0.00000 -0.00235 -0.00235 2.85571 R5 2.67482 -0.00039 0.00000 -0.00123 0.00162 2.67645 R6 2.05820 0.00007 0.00000 0.00073 0.00073 2.05892 R7 2.60078 0.00060 0.00000 0.00209 0.00402 2.60480 R8 2.06199 0.00001 0.00000 0.00025 0.00025 2.06224 R9 6.28339 0.00004 0.00000 0.05368 0.05130 6.33469 R10 2.06094 0.00012 0.00000 0.00090 0.00090 2.06185 R11 2.74811 0.00005 0.00000 -0.00047 -0.00047 2.74764 R12 2.38555 0.00050 0.00000 -0.00042 -0.00254 2.38301 R13 2.67162 -0.00055 0.00000 -0.00210 -0.00210 2.66952 R14 2.81081 0.00037 0.00000 0.00119 0.00119 2.81200 R15 2.29671 0.00022 0.00000 0.00068 0.00068 2.29740 R16 2.54481 -0.00014 0.00000 -0.00019 -0.00019 2.54462 R17 2.71681 0.00010 0.00000 0.00123 0.00123 2.71804 R18 2.06022 -0.00001 0.00000 -0.00001 -0.00001 2.06020 R19 2.06604 0.00000 0.00000 -0.00010 -0.00010 2.06594 R20 2.06593 -0.00000 0.00000 -0.00014 -0.00014 2.06579 R21 2.32087 -0.00045 0.00000 -0.00137 -0.00137 2.31950 R22 2.57873 0.00006 0.00000 -0.00016 -0.00016 2.57857 R23 2.70673 0.00022 0.00000 0.00128 0.00128 2.70801 R24 2.06167 0.00002 0.00000 0.00008 0.00008 2.06176 R25 2.06640 -0.00004 0.00000 -0.00023 -0.00023 2.06617 R26 2.06919 -0.00003 0.00000 -0.00027 -0.00027 2.06892 R27 2.66491 -0.00013 0.00000 -0.00051 -0.00051 2.66441 R28 2.66582 -0.00015 0.00000 -0.00115 -0.00115 2.66466 R29 2.62699 0.00005 0.00000 0.00015 0.00015 2.62714 R30 2.05043 -0.00001 0.00000 0.00016 0.00016 2.05059 R31 2.64142 -0.00002 0.00000 -0.00008 -0.00008 2.64134 R32 2.05263 -0.00001 0.00000 0.00001 0.00001 2.05264 R33 2.64127 -0.00001 0.00000 0.00004 0.00004 2.64131 R34 2.05365 -0.00000 0.00000 -0.00003 -0.00003 2.05363 R35 2.62884 0.00002 0.00000 -0.00005 -0.00005 2.62880 R36 2.05318 0.00001 0.00000 0.00004 0.00004 2.05322 R37 2.05259 0.00002 0.00000 0.00033 0.00033 2.05292 R38 2.64603 0.00013 0.00000 0.00160 0.00160 2.64763 R39 2.65859 -0.00008 0.00000 -0.00036 -0.00036 2.65823 R40 2.63801 -0.00011 0.00000 -0.00059 -0.00059 2.63742 R41 2.04670 0.00018 0.00000 -0.00016 -0.00016 2.04653 R42 2.63499 0.00007 0.00000 0.00045 0.00045 2.63543 R43 2.05318 -0.00002 0.00000 -0.00014 -0.00014 2.05304 R44 2.63750 0.00007 0.00000 -0.00006 -0.00006 2.63745 R45 2.05406 -0.00001 0.00000 -0.00003 -0.00003 2.05403 R46 2.63382 -0.00005 0.00000 -0.00021 -0.00021 2.63361 R47 2.05430 0.00001 0.00000 0.00004 0.00004 2.05434 R48 2.05564 -0.00001 0.00000 0.00012 0.00012 2.05576 A1 1.71672 0.00011 0.00000 -0.00913 -0.00882 1.70790 A2 1.90063 -0.00036 0.00000 -0.00385 -0.00282 1.89782 A3 2.27684 0.00040 0.00000 0.01365 0.01217 2.28901 A4 1.71573 0.00023 0.00000 -0.00182 -0.00256 1.71317 A5 1.86923 -0.00045 0.00000 -0.00970 -0.00879 1.86044 A6 1.89394 0.00004 0.00000 0.00416 0.00408 1.89802 A7 2.28927 -0.00005 0.00000 -0.00046 -0.00089 2.28838 A8 1.95498 -0.00001 0.00000 0.00140 0.00131 1.95630 A9 1.97367 0.00008 0.00000 0.00227 0.00282 1.97649 A10 2.30803 0.00008 0.00000 -0.00039 -0.00175 2.30628 A11 1.96869 -0.00015 0.00000 -0.00080 -0.00023 1.96846 A12 1.99180 0.00010 0.00000 0.00237 0.00314 1.99494 A13 1.25117 -0.00015 0.00000 -0.01159 -0.01309 1.23808 A14 2.00105 0.00027 0.00000 0.00882 0.01013 2.01117 A15 2.28483 -0.00011 0.00000 -0.00782 -0.00887 2.27596 A16 1.77711 0.00003 0.00000 0.00006 0.00063 1.77775 A17 1.83976 0.00030 0.00000 0.00410 0.00479 1.84456 A18 1.98655 -0.00018 0.00000 0.00020 -0.00003 1.98652 A19 1.71551 -0.00025 0.00000 -0.01340 -0.00860 1.70691 A20 1.35158 -0.00028 0.00000 -0.02286 -0.00359 1.34799 A21 3.04952 -0.00065 0.00000 -0.06880 -0.06461 2.98491 A22 2.11565 0.00007 0.00000 0.00837 0.00419 2.11984 A23 1.85101 0.00019 0.00000 -0.00957 -0.00745 1.84356 A24 2.31320 -0.00027 0.00000 0.00035 0.00227 2.31547 A25 2.18952 0.00060 0.00000 0.00561 0.00561 2.19513 A26 1.93573 -0.00017 0.00000 -0.00230 -0.00231 1.93342 A27 2.15773 -0.00044 0.00000 -0.00322 -0.00322 2.15451 A28 2.00642 -0.00000 0.00000 0.00136 0.00136 2.00778 A29 1.83674 0.00001 0.00000 0.00032 0.00032 1.83706 A30 1.93069 -0.00003 0.00000 -0.00042 -0.00042 1.93027 A31 1.93044 0.00001 0.00000 0.00037 0.00037 1.93081 A32 1.93122 0.00000 0.00000 -0.00009 -0.00009 1.93113 A33 1.93140 -0.00000 0.00000 -0.00003 -0.00003 1.93137 A34 1.90300 0.00001 0.00000 -0.00013 -0.00013 1.90287 A35 2.17761 -0.00023 0.00000 -0.00381 -0.00383 2.17377 A36 1.95273 -0.00012 0.00000 0.00023 0.00021 1.95295 A37 2.15227 0.00037 0.00000 0.00395 0.00393 2.15620 A38 2.00165 0.00027 0.00000 0.00320 0.00320 2.00486 A39 1.83920 0.00001 0.00000 0.00016 0.00016 1.83937 A40 1.93757 0.00005 0.00000 0.00081 0.00081 1.93838 A41 1.93851 0.00004 0.00000 0.00045 0.00045 1.93896 A42 1.92873 -0.00002 0.00000 -0.00033 -0.00033 1.92840 A43 1.92310 -0.00003 0.00000 -0.00034 -0.00034 1.92276 A44 1.89667 -0.00005 0.00000 -0.00072 -0.00072 1.89595 A45 2.12241 -0.00018 0.00000 -0.00180 -0.00180 2.12061 A46 2.08689 0.00009 0.00000 0.00079 0.00079 2.08768 A47 2.06859 0.00009 0.00000 0.00055 0.00055 2.06915 A48 2.10500 -0.00003 0.00000 -0.00015 -0.00015 2.10485 A49 2.07941 0.00000 0.00000 0.00008 0.00007 2.07948 A50 2.09837 0.00002 0.00000 -0.00004 -0.00005 2.09832 A51 2.09771 -0.00002 0.00000 -0.00018 -0.00018 2.09753 A52 2.08921 0.00000 0.00000 -0.00008 -0.00009 2.08912 A53 2.09627 0.00002 0.00000 0.00027 0.00027 2.09653 A54 2.09307 -0.00002 0.00000 -0.00007 -0.00007 2.09300 A55 2.09488 0.00002 0.00000 0.00022 0.00022 2.09510 A56 2.09518 -0.00001 0.00000 -0.00013 -0.00013 2.09505 A57 2.09553 0.00001 0.00000 0.00005 0.00005 2.09559 A58 2.09702 0.00001 0.00000 0.00013 0.00013 2.09715 A59 2.09059 -0.00001 0.00000 -0.00018 -0.00018 2.09041 A60 2.10603 -0.00003 0.00000 -0.00017 -0.00017 2.10586 A61 2.08145 0.00004 0.00000 0.00034 0.00033 2.08179 A62 2.09512 -0.00001 0.00000 -0.00003 -0.00004 2.09508 A63 2.21278 -0.00030 0.00000 0.00178 0.00178 2.21455 A64 2.00718 0.00023 0.00000 -0.00143 -0.00143 2.00575 A65 2.06150 0.00006 0.00000 -0.00028 -0.00028 2.06121 A66 2.10372 0.00001 0.00000 -0.00001 -0.00001 2.10371 A67 2.10986 -0.00005 0.00000 0.00044 0.00043 2.11029 A68 2.06956 0.00004 0.00000 -0.00047 -0.00048 2.06908 A69 2.10847 -0.00006 0.00000 -0.00014 -0.00013 2.10833 A70 2.07732 0.00001 0.00000 -0.00021 -0.00021 2.07711 A71 2.09740 0.00005 0.00000 0.00034 0.00034 2.09774 A72 2.08188 0.00003 0.00000 0.00016 0.00016 2.08203 A73 2.10107 -0.00001 0.00000 0.00012 0.00012 2.10119 A74 2.10019 -0.00002 0.00000 -0.00028 -0.00028 2.09992 A75 2.09284 0.00002 0.00000 0.00000 -0.00000 2.09284 A76 2.10104 0.00002 0.00000 0.00029 0.00028 2.10133 A77 2.08919 -0.00003 0.00000 -0.00035 -0.00035 2.08884 A78 2.11769 -0.00005 0.00000 0.00019 0.00018 2.11787 A79 2.08070 0.00005 0.00000 0.00006 0.00006 2.08076 A80 2.08479 0.00000 0.00000 -0.00025 -0.00025 2.08454 D1 1.18986 -0.00000 0.00000 0.01306 0.01433 1.20419 D2 -1.53704 -0.00007 0.00000 0.00268 0.00360 -1.53345 D3 2.96672 0.00020 0.00000 0.00677 0.00764 2.97436 D4 0.23982 0.00014 0.00000 -0.00361 -0.00309 0.23672 D5 -0.92296 0.00027 0.00000 0.02799 0.02873 -0.89422 D6 2.63333 0.00020 0.00000 0.01761 0.01800 2.65133 D7 -1.16388 -0.00024 0.00000 0.00051 0.00269 -1.16118 D8 1.90052 -0.00026 0.00000 -0.00937 -0.00796 1.89257 D9 -3.09469 0.00006 0.00000 0.00680 0.00796 -3.08673 D10 -0.03029 0.00004 0.00000 -0.00308 -0.00270 -0.03298 D11 1.22720 0.00006 0.00000 0.00576 0.00700 1.23420 D12 -1.99159 0.00004 0.00000 -0.00412 -0.00365 -1.99524 D13 1.49007 0.00014 0.00000 -0.02595 -0.02599 1.46408 D14 -1.71633 0.00004 0.00000 -0.02485 -0.02489 -1.74122 D15 -0.56123 0.00016 0.00000 -0.01186 -0.01208 -0.57331 D16 2.51556 0.00006 0.00000 -0.01076 -0.01099 2.50457 D17 -2.39750 0.00008 0.00000 -0.00733 -0.00706 -2.40456 D18 0.67928 -0.00002 0.00000 -0.00623 -0.00596 0.67332 D19 0.41213 0.00025 0.00000 0.00422 0.00496 0.41709 D20 -2.53144 0.00004 0.00000 -0.00387 -0.00335 -2.53479 D21 3.13560 0.00030 0.00000 0.01452 0.01550 -3.13208 D22 0.19203 0.00009 0.00000 0.00643 0.00719 0.19922 D23 -1.06843 -0.00023 0.00000 -0.01805 -0.01809 -1.08652 D24 -2.72486 -0.00013 0.00000 -0.01053 -0.01002 -2.73487 D25 0.58605 0.00007 0.00000 -0.02025 -0.02018 0.56587 D26 1.87312 -0.00005 0.00000 -0.01016 -0.00999 1.86313 D27 0.21669 0.00006 0.00000 -0.00264 -0.00191 0.21478 D28 -2.75559 0.00026 0.00000 -0.01235 -0.01208 -2.76767 D29 0.62396 -0.00016 0.00000 0.01448 0.01715 0.64111 D30 -2.57266 -0.00055 0.00000 -0.05388 -0.06053 -2.63319 D31 2.58411 0.00010 0.00000 0.02275 0.02657 2.61068 D32 -0.61250 -0.00029 0.00000 -0.04562 -0.05111 -0.66361 D33 -1.62110 0.00003 0.00000 0.02461 0.02870 -1.59239 D34 1.46547 -0.00035 0.00000 -0.04375 -0.04898 1.41650 D35 0.49142 -0.00007 0.00000 0.00598 0.00666 0.49808 D36 -2.76221 -0.00011 0.00000 0.00126 0.00194 -2.76027 D37 1.86859 -0.00004 0.00000 -0.00687 -0.00770 1.86089 D38 -1.38503 -0.00007 0.00000 -0.01160 -0.01242 -1.39745 D39 -2.48197 0.00009 0.00000 -0.00434 -0.00419 -2.48616 D40 0.54759 0.00005 0.00000 -0.00906 -0.00891 0.53868 D41 0.36958 0.00002 0.00000 -0.00962 -0.01183 0.35775 D42 -2.67127 0.00002 0.00000 0.00360 0.00258 -2.66869 D43 -0.25386 0.00007 0.00000 -0.36266 -0.36207 -0.61593 D44 2.98848 0.00007 0.00000 -0.34943 -0.34766 2.64082 D45 -1.63877 0.00022 0.00000 0.01771 0.01854 -1.62023 D46 1.53823 -0.00015 0.00000 0.00636 0.00720 1.54543 D47 -1.00536 0.00024 0.00000 0.38340 0.38256 -0.62281 D48 2.17163 -0.00012 0.00000 0.37204 0.37122 2.54285 D49 -0.39108 0.00012 0.00000 -0.01753 -0.01689 -0.40797 D50 2.77217 0.00008 0.00000 -0.02214 -0.02151 2.75066 D51 2.66089 0.00012 0.00000 -0.02859 -0.02922 2.63167 D52 -0.45904 0.00008 0.00000 -0.03319 -0.03384 -0.49288 D53 3.11735 0.00003 0.00000 0.00197 0.00196 3.11931 D54 -0.00306 -0.00003 0.00000 -0.00267 -0.00266 -0.00572 D55 3.12809 0.00000 0.00000 0.00021 0.00021 3.12830 D56 -1.06872 -0.00000 0.00000 0.00007 0.00007 -1.06865 D57 1.04163 -0.00000 0.00000 -0.00013 -0.00013 1.04150 D58 3.09216 0.00020 0.00000 0.00498 0.00500 3.09716 D59 -0.01463 -0.00015 0.00000 -0.00600 -0.00602 -0.02065 D60 -3.07475 0.00001 0.00000 -0.00058 -0.00058 -3.07533 D61 -0.98623 0.00002 0.00000 -0.00046 -0.00046 -0.98668 D62 1.12617 0.00001 0.00000 -0.00052 -0.00052 1.12565 D63 3.03894 -0.00006 0.00000 -0.00545 -0.00545 3.03350 D64 -0.07232 -0.00002 0.00000 -0.00096 -0.00095 -0.07327 D65 0.00825 -0.00003 0.00000 -0.00079 -0.00079 0.00746 D66 -3.10301 0.00002 0.00000 0.00370 0.00370 -3.09931 D67 -3.06192 0.00008 0.00000 0.00599 0.00600 -3.05592 D68 0.11627 0.00005 0.00000 0.00194 0.00194 0.11821 D69 -0.02891 0.00003 0.00000 0.00126 0.00126 -0.02765 D70 -3.13390 -0.00001 0.00000 -0.00279 -0.00280 -3.13670 D71 0.01140 0.00001 0.00000 -0.00024 -0.00024 0.01117 D72 -3.13171 0.00003 0.00000 0.00176 0.00176 -3.12995 D73 3.12233 -0.00004 0.00000 -0.00477 -0.00477 3.11756 D74 -0.02078 -0.00002 0.00000 -0.00277 -0.00277 -0.02356 D75 -0.01080 0.00001 0.00000 0.00081 0.00081 -0.00998 D76 -3.14141 -0.00001 0.00000 -0.00085 -0.00085 3.14092 D77 3.13232 -0.00001 0.00000 -0.00119 -0.00119 3.13113 D78 0.00171 -0.00003 0.00000 -0.00286 -0.00286 -0.00115 D79 -0.00979 -0.00001 0.00000 -0.00034 -0.00034 -0.01013 D80 -3.14141 -0.00001 0.00000 -0.00069 -0.00069 3.14109 D81 3.12082 0.00001 0.00000 0.00133 0.00133 3.12215 D82 -0.01080 0.00001 0.00000 0.00098 0.00098 -0.00982 D83 0.02988 -0.00001 0.00000 -0.00071 -0.00071 0.02917 D84 3.13459 0.00002 0.00000 0.00338 0.00338 3.13797 D85 -3.12165 -0.00001 0.00000 -0.00036 -0.00036 -3.12201 D86 -0.01694 0.00003 0.00000 0.00373 0.00374 -0.01321 D87 3.08809 -0.00008 0.00000 0.00115 0.00115 3.08924 D88 -0.04318 0.00000 0.00000 0.00646 0.00647 -0.03672 D89 0.01309 0.00002 0.00000 0.00005 0.00005 0.01315 D90 -3.11818 0.00010 0.00000 0.00537 0.00537 -3.11281 D91 -3.10901 0.00005 0.00000 -0.00457 -0.00456 -3.11358 D92 0.03298 0.00009 0.00000 -0.00121 -0.00121 0.03178 D93 -0.02626 -0.00006 0.00000 -0.00348 -0.00348 -0.02974 D94 3.11573 -0.00002 0.00000 -0.00012 -0.00012 3.11561 D95 0.00347 0.00002 0.00000 0.00152 0.00152 0.00499 D96 -3.13899 0.00002 0.00000 0.00128 0.00128 -3.13770 D97 3.13499 -0.00007 0.00000 -0.00367 -0.00367 3.13132 D98 -0.00748 -0.00006 0.00000 -0.00391 -0.00391 -0.01138 D99 -0.00745 -0.00001 0.00000 0.00028 0.00028 -0.00717 D100 -3.13948 0.00001 0.00000 0.00091 0.00091 -3.13858 D101 3.13502 -0.00002 0.00000 0.00052 0.00052 3.13555 D102 0.00299 0.00001 0.00000 0.00115 0.00115 0.00413 D103 -0.00548 -0.00003 0.00000 -0.00366 -0.00366 -0.00914 D104 -3.13069 0.00002 0.00000 0.00082 0.00082 -3.12987 D105 3.12656 -0.00005 0.00000 -0.00428 -0.00428 3.12228 D106 0.00135 -0.00001 0.00000 0.00020 0.00020 0.00155 D107 0.02270 0.00007 0.00000 0.00533 0.00533 0.02804 D108 -3.11929 0.00002 0.00000 0.00197 0.00197 -3.11732 D109 -3.13516 0.00002 0.00000 0.00089 0.00089 -3.13427 D110 0.00603 -0.00002 0.00000 -0.00247 -0.00247 0.00356 Item Value Threshold Converged? Maximum Force 0.000876 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.243011 0.001800 NO RMS Displacement 0.059749 0.001200 NO Predicted change in Energy=-2.338224D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.356911 -0.206994 -0.302881 2 6 0 0.238731 -0.647083 1.040207 3 6 0 1.188302 -0.700622 2.089682 4 6 0 2.351846 0.001323 2.320815 5 6 0 2.671480 -1.741502 -0.524789 6 6 0 1.487706 -1.610916 -0.939319 7 6 0 0.629801 -2.448075 -1.821049 8 8 0 -0.582784 -2.520354 -1.771946 9 8 0 1.380547 -3.151031 -2.690208 10 6 0 0.642632 -4.016526 -3.570652 11 1 0 1.393595 -4.489139 -4.204100 12 1 0 0.092357 -4.768343 -2.998674 13 1 0 -0.063726 -3.440404 -4.174109 14 6 0 4.001088 -1.666807 -0.053478 15 8 0 4.804894 -0.795889 -0.372803 16 8 0 4.303180 -2.701342 0.783416 17 6 0 5.656334 -2.719806 1.254770 18 1 0 5.744946 -3.633263 1.844771 19 1 0 6.362880 -2.733036 0.420457 20 1 0 5.868221 -1.845461 1.878685 21 1 0 3.073733 -0.495887 2.970525 22 6 0 2.708993 1.370310 1.985551 23 6 0 1.732453 2.381925 1.880923 24 6 0 2.104476 3.707219 1.686209 25 6 0 3.455435 4.049256 1.578521 26 6 0 4.435709 3.057974 1.678776 27 6 0 4.068470 1.734177 1.897531 28 1 0 4.830590 0.963594 1.972011 29 1 0 5.486974 3.319454 1.595169 30 1 0 3.743674 5.085863 1.425711 31 1 0 1.340382 4.476264 1.618523 32 1 0 0.685144 2.118479 1.986932 33 1 0 1.044419 -1.560265 2.746358 34 1 0 -0.586785 -1.345979 1.171189 35 1 0 -0.547650 -0.481274 -0.841355 36 6 0 0.896993 1.079185 -0.884010 37 6 0 2.237725 1.381092 -1.156548 38 6 0 2.584099 2.593718 -1.754412 39 6 0 1.606324 3.530871 -2.087038 40 6 0 0.266386 3.242442 -1.823812 41 6 0 -0.081288 2.023476 -1.244590 42 1 0 -1.129884 1.797286 -1.063671 43 1 0 -0.511452 3.955339 -2.085641 44 1 0 1.883292 4.472004 -2.555024 45 1 0 3.631017 2.800718 -1.957953 46 1 0 3.025500 0.675794 -0.922430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418284 0.000000 3 C 2.580549 1.416316 0.000000 4 C 3.302565 2.554534 1.378399 0.000000 5 C 2.785891 3.092772 3.180992 3.352174 0.000000 6 C 1.911739 2.531291 3.176967 3.738251 1.261035 7 C 2.720615 3.403423 4.319645 5.110775 2.519521 8 O 2.897035 3.477389 4.621725 5.632193 3.571029 9 O 3.926133 4.635676 5.374831 5.999259 2.888307 10 C 5.027176 5.725059 6.582732 7.333069 4.309204 11 H 5.884810 6.602867 7.348925 7.978534 4.766532 12 H 5.305016 5.772241 6.605968 7.493461 4.683348 13 H 5.061451 5.923108 6.950472 7.737216 4.866740 14 C 3.933609 4.048620 3.665845 3.337653 1.412647 15 O 4.487342 4.782111 4.376374 3.729420 2.338533 16 O 4.793209 4.561324 3.925772 3.670927 2.301117 17 C 6.068310 5.804537 4.973681 4.411422 3.610161 18 H 6.736664 6.315299 5.424331 4.994993 4.317380 19 H 6.555590 6.499269 5.804591 5.213106 3.937393 20 H 6.149662 5.816384 4.822533 3.996372 4.000831 21 H 4.263773 3.433107 2.091088 1.091083 3.732370 22 C 3.641029 3.326522 2.571401 1.453989 3.998324 23 C 3.655628 3.480359 3.137160 2.498884 4.865375 24 C 4.725624 4.781033 4.520092 3.767969 5.907501 25 C 5.590723 5.717742 5.287959 4.260830 6.210586 26 C 5.587806 5.634701 4.984129 3.754706 5.568049 27 C 4.731345 4.590458 3.776312 2.475632 4.460892 28 H 5.153563 4.954565 4.006210 2.681754 4.267705 29 H 6.508146 6.601928 5.906279 4.622292 6.167212 30 H 6.517094 6.730521 6.360360 5.347050 7.181014 31 H 5.156735 5.272264 5.200506 4.641269 6.710158 32 H 3.280061 2.957010 2.865494 2.715091 5.015349 33 H 3.406151 2.096184 1.091289 2.080627 3.657948 34 H 2.088235 1.089535 2.100249 3.431094 3.694465 35 H 1.087849 2.046011 3.413593 4.317325 3.471482 36 C 1.511177 2.667569 3.477847 3.680936 3.351734 37 C 2.605423 3.596555 3.996603 3.742839 3.215254 38 C 3.861515 4.879902 5.251474 4.835487 4.507076 39 C 4.326186 5.394931 5.960308 5.695848 5.601169 40 C 3.770947 4.830298 5.631440 5.659676 5.684333 41 C 2.460453 3.529107 4.488868 4.766692 4.719206 42 H 2.608927 3.503476 4.642969 5.177129 5.221473 43 H 4.610564 5.613910 6.480775 6.576440 6.709792 44 H 5.412486 6.468023 6.986584 6.631767 6.584128 45 H 4.743982 5.690686 5.882992 5.270745 4.858645 46 H 2.878285 3.656232 3.787167 3.380438 2.475231 6 7 8 9 10 6 C 0.000000 7 C 1.488047 0.000000 8 O 2.409829 1.215729 0.000000 9 O 2.334320 1.346553 2.257350 0.000000 10 C 3.664018 2.349748 2.641120 1.438326 0.000000 11 H 4.353369 3.229281 3.701021 2.020537 1.090213 12 H 4.019613 2.656933 2.648420 2.090522 1.093248 13 H 4.027138 2.646241 2.624176 2.090843 1.093169 14 C 2.665507 3.885906 4.969261 4.002811 5.401011 15 O 3.462505 4.717895 5.827388 4.758488 6.158178 16 O 3.476167 4.510110 5.516817 4.561805 5.838427 17 C 4.839538 5.899198 6.937391 5.833623 7.078375 18 H 5.474042 6.403719 7.372881 6.312413 7.450323 19 H 5.184155 6.162284 7.286571 5.888514 7.092076 20 H 5.213930 6.441446 7.442987 6.535940 7.855927 21 H 4.364132 5.722151 6.321361 6.477697 7.816146 22 C 4.351334 5.778694 6.331812 6.638525 8.009947 23 C 4.894531 6.184604 6.537286 7.185588 8.476293 24 C 5.962915 7.236240 7.613335 8.167784 9.456628 25 C 6.499924 7.858536 8.407890 8.623882 9.974100 26 C 6.110947 7.553164 8.258965 8.183751 9.591271 27 C 5.088978 6.568372 7.293850 7.220632 8.643377 28 H 5.126286 6.608586 7.447128 7.111204 8.547614 29 H 6.835665 8.278107 9.070986 8.780340 10.196566 30 H 7.451818 8.774843 9.316532 9.506396 10.836678 31 H 6.604394 7.764151 8.009152 8.760274 9.977067 32 H 4.807851 5.946192 6.103735 7.080040 8.278093 33 H 3.712584 4.671329 4.897410 5.674484 6.789644 34 H 2.971186 3.412943 3.168788 4.694571 5.579278 35 H 2.329885 2.492889 2.241670 3.776746 4.622104 36 C 2.754749 3.659370 3.991848 4.625030 5.766195 37 C 3.092221 4.205889 4.853377 4.860762 6.124255 38 C 4.421018 5.407716 6.015246 5.943601 7.124840 39 C 5.269659 6.064004 6.442733 6.712869 7.751969 40 C 5.082228 5.702110 5.825255 6.547404 7.475669 41 C 3.970357 4.564287 4.601738 5.567971 6.512776 42 H 4.299195 4.657596 4.409420 5.782191 6.574738 43 H 6.024440 6.509698 6.483678 7.378730 8.190713 44 H 6.306259 7.070887 7.455723 7.640791 8.638627 45 H 5.009383 6.047799 6.790032 6.405008 7.616171 46 H 2.755746 4.038000 4.894564 4.524986 5.891435 11 12 13 14 15 11 H 0.000000 12 H 1.795613 0.000000 13 H 1.795697 1.780290 0.000000 14 C 5.656168 5.794125 6.053756 0.000000 15 O 6.321067 6.699521 6.719140 1.227424 0.000000 16 O 6.044602 6.025589 6.647791 1.364519 2.284581 17 C 7.148478 7.296995 7.919033 2.357999 2.659963 18 H 7.500374 7.529882 8.366886 3.242119 3.721830 19 H 7.011720 7.426466 7.931688 2.634296 2.609429 20 H 8.000724 8.105090 8.623698 2.692835 2.702123 21 H 8.381179 7.922993 8.340241 3.372779 3.776872 22 C 8.624105 8.329006 8.292910 3.879592 3.827148 23 C 9.184435 8.810602 8.590063 5.028006 4.961620 24 C 10.118368 9.891001 9.493837 5.958507 5.640015 25 C 10.516372 10.488615 10.078306 5.969467 5.394825 26 C 10.040996 10.099231 9.835146 5.051055 4.381499 27 C 9.116716 9.058976 8.984216 3.921437 3.478214 28 H 8.926902 8.945035 9.006904 3.421942 2.931654 29 H 10.552791 10.752569 10.478097 5.457902 4.612396 30 H 11.353339 11.402309 10.888135 6.917573 6.241462 31 H 10.690380 10.408594 9.909578 6.900165 6.615423 32 H 9.082477 8.522674 8.331891 5.430207 5.570837 33 H 7.550436 6.648577 7.256430 4.073368 4.945160 34 H 6.534147 5.437055 5.764756 4.759340 5.635309 35 H 5.580275 4.841755 4.483067 4.766263 5.382216 36 C 6.501987 6.269994 5.672249 4.226779 4.364507 37 C 6.667814 6.768425 6.135892 3.689973 3.455988 38 C 7.588487 7.871270 7.019724 4.801365 4.281379 39 C 8.297456 8.485289 7.466164 6.073395 5.647150 40 C 8.167847 8.098349 7.091777 6.417384 6.245927 41 C 7.303981 7.016820 6.199708 5.630518 5.708205 42 H 7.466551 6.953099 6.184247 6.272743 6.513328 43 H 8.912142 8.792089 7.697997 7.490075 7.332906 44 H 9.124765 9.422753 8.307738 6.959008 6.406914 45 H 7.949419 8.419970 7.583804 4.870602 4.101984 46 H 6.333167 6.523246 6.087678 2.682281 2.373644 16 17 18 19 20 16 O 0.000000 17 C 1.433019 0.000000 18 H 2.018326 1.091034 0.000000 19 H 2.091676 1.093370 1.794692 0.000000 20 H 2.093204 1.094827 1.792367 1.777331 0.000000 21 H 3.340512 3.815686 4.271513 4.725057 3.289776 22 C 4.534856 5.094106 5.854278 5.712955 4.509250 23 C 5.801100 6.466573 7.230760 7.052420 5.913998 24 C 6.835130 7.355847 8.195172 7.823874 6.710818 25 C 6.849923 7.125235 8.020838 7.469526 6.376466 26 C 5.830005 5.920511 6.820139 6.231624 5.112311 27 C 4.579320 4.772046 5.623412 5.234697 4.006653 28 H 3.888789 3.842359 4.688638 4.291888 2.996027 29 H 6.189532 6.051216 6.961977 6.227342 5.186722 30 H 7.833655 8.038405 8.955660 8.306982 7.263755 31 H 7.809841 8.398999 9.231240 8.867630 7.780310 32 H 6.145674 6.975514 7.661875 7.630709 6.526011 33 H 3.971741 4.983888 5.215854 5.922097 4.909507 34 H 5.089119 6.393037 6.765811 7.126385 6.512844 35 H 5.576660 6.920563 7.533065 7.376858 7.100918 36 C 5.354886 6.454304 7.290820 6.790477 6.395244 37 C 4.969490 5.858217 6.815590 6.035718 5.727459 38 C 6.118290 6.835740 7.856231 6.883571 6.609929 39 C 7.372450 8.163408 9.160356 8.255234 7.924373 40 C 7.643424 8.606836 9.526198 8.826683 8.424714 41 C 6.757239 7.852760 8.688374 8.180714 7.753721 42 H 7.291610 8.475379 9.231098 8.880763 8.420246 43 H 8.701929 9.682845 10.591389 9.913189 9.490278 44 H 8.273931 8.970647 9.998295 8.990706 8.686070 45 H 6.183816 6.700723 7.766950 6.613799 6.427430 46 H 3.993423 4.815765 5.798341 4.955963 4.720598 21 22 23 24 25 21 H 0.000000 22 C 2.141472 0.000000 23 C 3.356794 1.409943 0.000000 24 C 4.500559 2.432322 1.390223 0.000000 25 C 4.768825 2.810622 2.416631 1.397739 0.000000 26 C 4.019144 2.433900 2.793832 2.419963 1.397723 27 C 2.667209 1.410080 2.424217 2.791921 2.416023 28 H 2.492722 2.160272 3.408579 3.878254 3.401058 29 H 4.719339 3.415954 3.880340 3.405868 2.158712 30 H 5.830197 3.897347 3.400516 2.157657 1.086732 31 H 5.436424 3.413906 2.146819 1.086210 2.158098 32 H 3.675285 2.157712 1.085126 2.151519 3.401354 33 H 2.302448 3.455127 4.094292 5.476681 6.216395 34 H 4.166492 4.347822 4.447454 5.748299 6.753815 35 H 5.257856 4.693131 4.561532 5.564695 6.512003 36 C 4.698562 3.406241 3.168593 3.869187 4.629364 37 C 4.610281 3.177262 3.237776 3.675580 4.010301 38 C 5.666607 3.936959 3.739762 3.647985 3.739821 39 C 6.629254 4.740241 4.132880 3.810072 4.138146 40 C 6.696415 4.897188 4.076138 3.989341 4.732532 41 C 5.836826 4.318113 3.631387 4.025188 4.958039 42 H 6.261291 4.921080 4.147940 4.655187 5.751321 43 H 7.630974 5.798986 4.821241 4.596900 5.401027 44 H 7.525210 5.560495 4.905997 4.315307 4.442583 45 H 5.955507 4.295046 4.303127 4.053638 3.754507 46 H 4.065742 3.006474 3.527271 4.104000 4.221355 26 27 28 29 30 26 C 0.000000 27 C 1.391099 0.000000 28 H 2.151359 1.086358 0.000000 29 H 1.086517 2.148646 2.474455 0.000000 30 H 2.157612 3.400280 4.298015 2.487571 0.000000 31 H 3.405324 3.878060 4.964409 4.304995 2.486886 32 H 3.878705 3.406255 4.303336 4.965217 4.298248 33 H 5.828268 4.551784 4.615687 6.698745 7.293908 34 H 6.699096 5.629061 5.943348 7.670499 7.757979 35 H 6.611445 5.806744 6.239241 7.536502 7.385666 36 C 4.796456 4.268987 4.862448 5.677417 5.430642 37 C 3.960067 3.578224 4.084744 4.678334 4.760385 38 C 3.928203 4.034706 4.646532 4.491444 4.203401 39 C 4.733963 5.016678 5.784694 5.353764 4.396097 40 C 5.448432 5.529837 6.358725 6.240986 5.103835 41 C 5.479007 5.213167 5.966273 6.383520 5.580238 42 H 6.331364 5.982940 6.740746 7.291723 6.384616 43 H 6.280963 6.463350 7.345235 7.066386 5.631498 44 H 5.141924 5.665328 6.441238 5.615959 4.436676 45 H 3.733565 4.024131 4.500957 4.042071 4.084575 46 H 3.798650 3.187497 3.423298 4.402965 5.047598 31 32 33 34 35 31 H 0.000000 32 H 2.474714 0.000000 33 H 6.148113 3.773455 0.000000 34 H 6.149194 3.779644 2.277696 0.000000 35 H 5.847465 4.034563 4.070698 2.190793 0.000000 36 C 4.242572 3.060608 4.490880 3.508113 2.126933 37 C 4.252803 3.582697 5.030729 4.564332 3.365423 38 C 4.058018 4.222504 6.315308 5.842504 4.482979 39 C 3.833494 4.409156 7.042522 6.261744 4.721085 40 C 3.811227 3.995050 6.675162 5.545407 3.936234 41 C 4.029234 3.322526 5.480700 4.176690 2.579508 42 H 4.524743 3.564221 5.524225 3.894826 2.362256 43 H 4.173904 4.625121 7.496054 6.222264 4.607937 44 H 4.208713 5.253951 8.074443 7.337224 5.777638 45 H 4.565703 4.970486 6.916589 6.691523 5.429505 46 H 4.872334 4.002873 4.731242 4.638901 3.756698 36 37 38 39 40 36 C 0.000000 37 C 1.401067 0.000000 38 C 2.428526 1.395664 0.000000 39 C 2.821559 2.426114 1.394611 0.000000 40 C 2.441429 2.792140 2.407790 1.395677 0.000000 41 C 1.406676 2.407952 2.772974 2.414539 1.393648 42 H 2.157818 3.394501 3.860712 3.396974 2.148455 43 H 3.420510 3.879167 3.397964 2.159896 1.087109 44 H 3.908490 3.411025 2.158719 1.086946 2.158907 45 H 3.404691 2.144493 1.086423 2.156193 3.396154 46 H 2.166735 1.082979 2.136694 3.394383 3.874646 41 42 43 44 45 41 C 0.000000 42 H 1.087863 0.000000 43 H 2.150465 2.466591 0.000000 44 H 3.401779 4.296217 2.494406 0.000000 45 H 3.859301 4.946999 4.302267 2.490830 0.000000 46 H 3.401789 4.306380 4.961703 4.287331 2.440135 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.675122 1.303456 1.089871 2 6 0 -0.559730 0.493830 2.248629 3 6 0 -0.012669 -0.799898 2.430129 4 6 0 0.928614 -1.513945 1.720125 5 6 0 -1.706251 -0.904350 -0.260518 6 6 0 -1.976185 0.251709 0.164770 7 6 0 -3.239621 1.035771 0.221865 8 8 0 -3.513237 1.883352 1.049354 9 8 0 -4.074810 0.668604 -0.768516 10 6 0 -5.340615 1.351496 -0.781857 11 1 0 -5.875284 0.947847 -1.641951 12 1 0 -5.892594 1.156406 0.141425 13 1 0 -5.195426 2.429647 -0.889229 14 6 0 -1.201921 -2.118678 -0.776882 15 8 0 -0.394972 -2.201585 -1.698039 16 8 0 -1.742374 -3.202439 -0.148165 17 6 0 -1.317289 -4.471025 -0.661520 18 1 0 -1.887115 -5.215059 -0.102889 19 1 0 -1.527322 -4.552284 -1.731446 20 1 0 -0.244316 -4.620587 -0.503384 21 1 0 0.875596 -2.597496 1.836601 22 6 0 2.092653 -1.059533 0.976751 23 6 0 2.776206 0.122372 1.328599 24 6 0 3.959567 0.472712 0.688570 25 6 0 4.478318 -0.339972 -0.323417 26 6 0 3.811999 -1.514287 -0.684851 27 6 0 2.640424 -1.880559 -0.030319 28 1 0 2.121101 -2.791632 -0.313909 29 1 0 4.211544 -2.148633 -1.471290 30 1 0 5.403190 -0.063627 -0.822649 31 1 0 4.479833 1.380985 0.978770 32 1 0 2.384530 0.740921 2.129527 33 1 0 -0.551438 -1.385627 3.176830 34 1 0 -1.290964 0.762235 3.010430 35 1 0 -1.305432 2.158980 1.322688 36 6 0 0.351373 1.721641 0.062698 37 6 0 0.766727 0.989639 -1.057410 38 6 0 1.684053 1.532041 -1.958627 39 6 0 2.209997 2.808455 -1.760911 40 6 0 1.803205 3.550198 -0.650842 41 6 0 0.872541 3.016316 0.238590 42 1 0 0.543822 3.610115 1.088762 43 1 0 2.193396 4.551251 -0.485163 44 1 0 2.921898 3.225502 -2.468527 45 1 0 1.986239 0.944126 -2.820807 46 1 0 0.374236 -0.000875 -1.251515 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2724835 0.1813250 0.1373383 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2305.9367717698 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.22D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.002501 0.000780 -0.011877 Ang= 1.39 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12324717 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.000711741 0.000752122 0.000173169 2 6 0.000186482 0.000327047 -0.000051707 3 6 0.002957519 0.000716506 0.001169471 4 6 -0.002452424 -0.001087880 -0.000939480 5 6 0.000264079 0.002764072 -0.003529807 6 6 -0.000710087 -0.002926669 -0.000169260 7 6 -0.000715597 -0.000109324 -0.000088045 8 8 0.000476988 0.000484487 0.000401415 9 8 0.000393898 -0.000318366 -0.000124019 10 6 -0.000001715 0.000169398 0.000253096 11 1 0.000055912 0.000057632 0.000054945 12 1 -0.000011420 -0.000010510 0.000026567 13 1 0.000003003 0.000079057 0.000017563 14 6 -0.000143183 -0.001488239 0.003114672 15 8 0.000962332 -0.000745123 -0.000159673 16 8 0.000802186 0.000395058 -0.000460604 17 6 -0.000171137 -0.000024790 -0.000015945 18 1 0.000010645 0.000043150 -0.000035641 19 1 -0.000040007 -0.000028772 -0.000128890 20 1 -0.000087011 0.000059342 0.000083165 21 1 -0.000796370 -0.000229751 0.000116837 22 6 0.000218284 0.000129219 0.000989263 23 6 0.000004332 0.000347619 0.000193782 24 6 -0.000030732 -0.000026225 0.000064880 25 6 0.000078811 -0.000080932 -0.000105098 26 6 0.000067587 0.000060000 -0.000027380 27 6 0.000061089 0.000165135 0.000098118 28 1 -0.000062156 0.000118362 -0.000014045 29 1 0.000005504 0.000047140 0.000014496 30 1 0.000002436 0.000002120 0.000035347 31 1 0.000030209 -0.000005055 -0.000035720 32 1 0.000135606 0.000007639 -0.000043888 33 1 0.000223755 0.000090120 0.000024422 34 1 0.000285930 0.000052746 0.000056894 35 1 -0.000370066 0.000155150 -0.000588691 36 6 -0.000097847 0.000134266 0.000175384 37 6 -0.000232907 -0.000571041 -0.000122008 38 6 -0.000297908 0.000049761 -0.000063689 39 6 0.000046338 0.000057938 0.000115177 40 6 -0.000058312 -0.000055584 -0.000307567 41 6 -0.000267860 -0.000031743 -0.000024921 42 1 -0.000000830 0.000063884 -0.000006488 43 1 0.000009129 0.000021221 0.000016271 44 1 0.000011091 0.000047997 0.000019075 45 1 0.000030060 -0.000061914 -0.000025266 46 1 -0.000063897 0.000403731 -0.000146176 ------------------------------------------------------------------- Cartesian Forces: Max 0.003529807 RMS 0.000706637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002771014 RMS 0.000539149 Search for a saddle point. Step number 56 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01489 -0.00036 0.00196 0.00506 0.01116 Eigenvalues --- 0.01194 0.01208 0.01368 0.01592 0.01701 Eigenvalues --- 0.01811 0.01859 0.01934 0.02012 0.02116 Eigenvalues --- 0.02123 0.02126 0.02137 0.02142 0.02150 Eigenvalues --- 0.02151 0.02154 0.02159 0.02164 0.02166 Eigenvalues --- 0.02182 0.02199 0.02289 0.02302 0.02398 Eigenvalues --- 0.02512 0.02942 0.03108 0.03251 0.04426 Eigenvalues --- 0.04871 0.05417 0.05620 0.06646 0.06850 Eigenvalues --- 0.07299 0.07904 0.08362 0.09653 0.10164 Eigenvalues --- 0.10173 0.10637 0.10644 0.13838 0.15627 Eigenvalues --- 0.15965 0.15993 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16004 Eigenvalues --- 0.16010 0.16014 0.16020 0.16027 0.16052 Eigenvalues --- 0.16058 0.16121 0.18353 0.20761 0.22001 Eigenvalues --- 0.22009 0.22024 0.22035 0.22371 0.23523 Eigenvalues --- 0.23820 0.24843 0.24959 0.25043 0.25072 Eigenvalues --- 0.25210 0.26040 0.28943 0.29927 0.31545 Eigenvalues --- 0.32256 0.33046 0.34422 0.34436 0.34444 Eigenvalues --- 0.34453 0.34456 0.34490 0.34754 0.34758 Eigenvalues --- 0.34778 0.34780 0.34891 0.35053 0.35149 Eigenvalues --- 0.35153 0.35175 0.35179 0.35182 0.35188 Eigenvalues --- 0.35214 0.35469 0.36006 0.36485 0.37942 Eigenvalues --- 0.38228 0.39827 0.40117 0.41603 0.41774 Eigenvalues --- 0.42033 0.42180 0.45069 0.45345 0.45727 Eigenvalues --- 0.45939 0.46395 0.46414 0.46470 0.46740 Eigenvalues --- 0.47744 0.54780 0.55247 0.62087 0.64769 Eigenvalues --- 0.96872 0.97842 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D14 D5 1 0.60626 0.45478 -0.24820 -0.22819 0.21103 D6 D25 A24 D15 D52 1 0.17016 -0.14978 0.13518 -0.12304 -0.11364 RFO step: Lambda0=1.635844686D-04 Lambda=-8.10651688D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03896273 RMS(Int)= 0.03574404 Iteration 2 RMS(Cart)= 0.03155909 RMS(Int)= 0.01808232 Iteration 3 RMS(Cart)= 0.02243855 RMS(Int)= 0.00402180 Iteration 4 RMS(Cart)= 0.01020904 RMS(Int)= 0.00255045 Iteration 5 RMS(Cart)= 0.00091071 RMS(Int)= 0.00254219 Iteration 6 RMS(Cart)= 0.00001011 RMS(Int)= 0.00254219 Iteration 7 RMS(Cart)= 0.00000006 RMS(Int)= 0.00254219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68017 0.00061 0.00000 0.00538 0.00183 2.68200 R2 3.61266 0.00124 0.00000 -0.03324 -0.03385 3.57882 R3 2.05574 0.00056 0.00000 0.00259 0.00259 2.05833 R4 2.85571 -0.00014 0.00000 0.00059 0.00059 2.85630 R5 2.67645 0.00106 0.00000 -0.00318 -0.00756 2.66889 R6 2.05892 -0.00024 0.00000 -0.00127 -0.00127 2.05766 R7 2.60480 -0.00272 0.00000 -0.00627 -0.00905 2.59575 R8 2.06224 -0.00009 0.00000 -0.00021 -0.00021 2.06202 R9 6.33469 0.00097 0.00000 -0.11274 -0.10908 6.22561 R10 2.06185 -0.00035 0.00000 -0.00141 -0.00141 2.06044 R11 2.74764 0.00058 0.00000 0.00259 0.00259 2.75023 R12 2.38301 0.00097 0.00000 0.00747 0.01072 2.39373 R13 2.66952 0.00196 0.00000 0.00271 0.00271 2.67222 R14 2.81200 -0.00063 0.00000 0.00027 0.00027 2.81227 R15 2.29740 -0.00049 0.00000 -0.00067 -0.00067 2.29672 R16 2.54462 0.00011 0.00000 0.00020 0.00020 2.54481 R17 2.71804 -0.00042 0.00000 -0.00227 -0.00227 2.71577 R18 2.06020 -0.00002 0.00000 -0.00015 -0.00015 2.06005 R19 2.06594 0.00003 0.00000 0.00025 0.00025 2.06619 R20 2.06579 0.00003 0.00000 0.00014 0.00014 2.06593 R21 2.31950 0.00014 0.00000 -0.00016 -0.00016 2.31934 R22 2.57857 -0.00056 0.00000 -0.00077 -0.00077 2.57780 R23 2.70801 -0.00031 0.00000 -0.00105 -0.00105 2.70696 R24 2.06176 -0.00005 0.00000 -0.00016 -0.00016 2.06160 R25 2.06617 0.00007 0.00000 0.00029 0.00029 2.06646 R26 2.06892 0.00008 0.00000 0.00033 0.00033 2.06926 R27 2.66441 0.00017 0.00000 0.00020 0.00021 2.66461 R28 2.66466 0.00024 0.00000 0.00129 0.00129 2.66596 R29 2.62714 0.00001 0.00000 0.00037 0.00037 2.62752 R30 2.05059 -0.00014 0.00000 -0.00073 -0.00073 2.04986 R31 2.64134 -0.00000 0.00000 -0.00012 -0.00012 2.64122 R32 2.05264 -0.00002 0.00000 -0.00014 -0.00014 2.05250 R33 2.64131 -0.00015 0.00000 -0.00024 -0.00025 2.64106 R34 2.05363 -0.00000 0.00000 -0.00007 -0.00007 2.05356 R35 2.62880 0.00004 0.00000 -0.00014 -0.00014 2.62865 R36 2.05322 0.00002 0.00000 0.00009 0.00009 2.05331 R37 2.05292 -0.00013 0.00000 0.00002 0.00002 2.05293 R38 2.64763 -0.00034 0.00000 -0.00131 -0.00130 2.64633 R39 2.65823 0.00035 0.00000 0.00078 0.00079 2.65902 R40 2.63742 0.00007 0.00000 0.00048 0.00048 2.63791 R41 2.04653 -0.00034 0.00000 0.00053 0.00053 2.04706 R42 2.63543 -0.00005 0.00000 -0.00022 -0.00022 2.63521 R43 2.05304 0.00002 0.00000 0.00020 0.00020 2.05325 R44 2.63745 -0.00012 0.00000 0.00021 0.00020 2.63765 R45 2.05403 0.00004 0.00000 0.00013 0.00013 2.05416 R46 2.63361 0.00002 0.00000 -0.00003 -0.00003 2.63358 R47 2.05434 0.00000 0.00000 0.00002 0.00002 2.05435 R48 2.05576 -0.00001 0.00000 -0.00024 -0.00024 2.05552 A1 1.70790 -0.00144 0.00000 0.00774 0.00740 1.71530 A2 1.89782 0.00064 0.00000 0.00242 0.00082 1.89864 A3 2.28901 0.00053 0.00000 -0.01564 -0.01407 2.27494 A4 1.71317 0.00014 0.00000 0.01650 0.01742 1.73060 A5 1.86044 0.00122 0.00000 0.00945 0.00858 1.86902 A6 1.89802 -0.00111 0.00000 -0.00699 -0.00724 1.89078 A7 2.28838 0.00115 0.00000 0.00240 0.00190 2.29028 A8 1.95630 -0.00041 0.00000 -0.00151 -0.00097 1.95533 A9 1.97649 -0.00072 0.00000 -0.00531 -0.00559 1.97090 A10 2.30628 0.00130 0.00000 0.01139 0.01277 2.31906 A11 1.96846 -0.00042 0.00000 -0.00439 -0.00497 1.96349 A12 1.99494 -0.00087 0.00000 -0.00649 -0.00733 1.98761 A13 1.23808 -0.00085 0.00000 0.01085 0.01305 1.25113 A14 2.01117 -0.00081 0.00000 -0.02566 -0.02761 1.98357 A15 2.27596 0.00118 0.00000 0.02345 0.02462 2.30057 A16 1.77775 -0.00027 0.00000 -0.00551 -0.00612 1.77162 A17 1.84456 0.00143 0.00000 0.01689 0.01518 1.85973 A18 1.98652 -0.00042 0.00000 -0.00149 -0.00112 1.98540 A19 1.70691 0.00022 0.00000 0.02382 0.01601 1.72292 A20 1.34799 0.00138 0.00000 0.08775 0.05850 1.40649 A21 2.98491 0.00277 0.00000 0.11557 0.10103 3.08593 A22 2.11984 0.00030 0.00000 -0.00359 0.00306 2.12290 A23 1.84356 -0.00060 0.00000 0.00909 0.00555 1.84911 A24 2.31547 0.00026 0.00000 -0.00777 -0.01101 2.30446 A25 2.19513 -0.00072 0.00000 -0.00176 -0.00176 2.19337 A26 1.93342 0.00002 0.00000 -0.00119 -0.00119 1.93223 A27 2.15451 0.00070 0.00000 0.00288 0.00288 2.15739 A28 2.00778 -0.00045 0.00000 -0.00389 -0.00389 2.00389 A29 1.83706 -0.00013 0.00000 -0.00189 -0.00189 1.83517 A30 1.93027 0.00002 0.00000 0.00000 0.00000 1.93027 A31 1.93081 -0.00009 0.00000 -0.00089 -0.00089 1.92992 A32 1.93113 0.00006 0.00000 0.00086 0.00086 1.93198 A33 1.93137 0.00008 0.00000 0.00092 0.00092 1.93229 A34 1.90287 0.00005 0.00000 0.00092 0.00092 1.90379 A35 2.17377 0.00080 0.00000 0.00298 0.00297 2.17674 A36 1.95295 0.00047 0.00000 0.00467 0.00466 1.95761 A37 2.15620 -0.00128 0.00000 -0.00746 -0.00747 2.14873 A38 2.00486 -0.00027 0.00000 -0.00291 -0.00291 2.00195 A39 1.83937 0.00005 0.00000 0.00083 0.00083 1.84020 A40 1.93838 -0.00015 0.00000 -0.00137 -0.00137 1.93701 A41 1.93896 -0.00010 0.00000 -0.00134 -0.00134 1.93762 A42 1.92840 0.00003 0.00000 0.00016 0.00016 1.92856 A43 1.92276 0.00002 0.00000 0.00059 0.00059 1.92334 A44 1.89595 0.00014 0.00000 0.00111 0.00111 1.89706 A45 2.12061 0.00035 0.00000 0.00404 0.00401 2.12461 A46 2.08768 -0.00003 0.00000 -0.00099 -0.00102 2.08665 A47 2.06915 -0.00032 0.00000 -0.00176 -0.00178 2.06737 A48 2.10485 0.00010 0.00000 0.00025 0.00025 2.10510 A49 2.07948 -0.00007 0.00000 -0.00056 -0.00057 2.07891 A50 2.09832 -0.00003 0.00000 0.00048 0.00047 2.09879 A51 2.09753 0.00006 0.00000 0.00071 0.00071 2.09824 A52 2.08912 -0.00001 0.00000 -0.00015 -0.00015 2.08897 A53 2.09653 -0.00006 0.00000 -0.00056 -0.00056 2.09597 A54 2.09300 -0.00000 0.00000 -0.00014 -0.00014 2.09286 A55 2.09510 0.00000 0.00000 0.00021 0.00021 2.09531 A56 2.09505 -0.00000 0.00000 -0.00007 -0.00007 2.09498 A57 2.09559 -0.00004 0.00000 -0.00080 -0.00080 2.09479 A58 2.09715 -0.00002 0.00000 -0.00012 -0.00012 2.09703 A59 2.09041 0.00006 0.00000 0.00093 0.00093 2.09134 A60 2.10586 0.00020 0.00000 0.00179 0.00179 2.10765 A61 2.08179 -0.00006 0.00000 -0.00021 -0.00021 2.08158 A62 2.09508 -0.00014 0.00000 -0.00159 -0.00159 2.09349 A63 2.21455 0.00079 0.00000 -0.00343 -0.00348 2.21108 A64 2.00575 -0.00075 0.00000 0.00185 0.00180 2.00755 A65 2.06121 -0.00006 0.00000 0.00067 0.00064 2.06185 A66 2.10371 -0.00012 0.00000 -0.00098 -0.00097 2.10273 A67 2.11029 0.00033 0.00000 0.00255 0.00254 2.11283 A68 2.06908 -0.00021 0.00000 -0.00165 -0.00166 2.06743 A69 2.10833 0.00025 0.00000 0.00100 0.00100 2.10934 A70 2.07711 -0.00018 0.00000 -0.00110 -0.00110 2.07601 A71 2.09774 -0.00007 0.00000 0.00010 0.00010 2.09784 A72 2.08203 -0.00008 0.00000 -0.00050 -0.00051 2.08152 A73 2.10119 0.00004 0.00000 0.00020 0.00020 2.10139 A74 2.09992 0.00004 0.00000 0.00025 0.00025 2.10017 A75 2.09284 -0.00010 0.00000 -0.00008 -0.00008 2.09276 A76 2.10133 0.00003 0.00000 -0.00004 -0.00004 2.10129 A77 2.08884 0.00006 0.00000 0.00013 0.00014 2.08897 A78 2.11787 0.00011 0.00000 -0.00026 -0.00025 2.11762 A79 2.08076 0.00001 0.00000 0.00089 0.00088 2.08164 A80 2.08454 -0.00011 0.00000 -0.00064 -0.00064 2.08390 D1 1.20419 0.00006 0.00000 -0.03576 -0.03748 1.16671 D2 -1.53345 0.00025 0.00000 -0.02058 -0.02178 -1.55523 D3 2.97436 -0.00020 0.00000 -0.01460 -0.01572 2.95864 D4 0.23672 -0.00001 0.00000 0.00058 -0.00002 0.23670 D5 -0.89422 -0.00054 0.00000 -0.04781 -0.04874 -0.94297 D6 2.65133 -0.00035 0.00000 -0.03263 -0.03305 2.61828 D7 -1.16118 0.00094 0.00000 0.02805 0.02533 -1.13586 D8 1.89257 0.00058 0.00000 0.00460 0.00287 1.89543 D9 -3.08673 0.00055 0.00000 0.02067 0.01925 -3.06748 D10 -0.03298 0.00019 0.00000 -0.00278 -0.00321 -0.03619 D11 1.23420 0.00136 0.00000 0.01930 0.01781 1.25201 D12 -1.99524 0.00099 0.00000 -0.00415 -0.00465 -1.99989 D13 1.46408 -0.00003 0.00000 0.04619 0.04606 1.51014 D14 -1.74122 -0.00026 0.00000 0.02882 0.02870 -1.71252 D15 -0.57331 0.00039 0.00000 0.03572 0.03606 -0.53726 D16 2.50457 0.00016 0.00000 0.01835 0.01870 2.52327 D17 -2.40456 0.00015 0.00000 0.01582 0.01560 -2.38897 D18 0.67332 -0.00008 0.00000 -0.00155 -0.00176 0.67156 D19 0.41709 0.00006 0.00000 0.00644 0.00552 0.42261 D20 -2.53479 0.00007 0.00000 0.00400 0.00336 -2.53143 D21 -3.13208 -0.00007 0.00000 -0.00818 -0.00944 -3.14152 D22 0.19922 -0.00006 0.00000 -0.01062 -0.01161 0.18762 D23 -1.08652 -0.00047 0.00000 0.00635 0.00624 -1.08028 D24 -2.73487 -0.00003 0.00000 -0.00012 -0.00073 -2.73560 D25 0.56587 0.00042 0.00000 0.03147 0.03144 0.59731 D26 1.86313 -0.00044 0.00000 0.00902 0.00866 1.87180 D27 0.21478 -0.00000 0.00000 0.00256 0.00169 0.21647 D28 -2.76767 0.00045 0.00000 0.03415 0.03387 -2.73380 D29 0.64111 -0.00075 0.00000 -0.01235 -0.01504 0.62607 D30 -2.63319 0.00157 0.00000 0.05426 0.06267 -2.57052 D31 2.61068 -0.00160 0.00000 -0.03712 -0.04144 2.56925 D32 -0.66361 0.00072 0.00000 0.02949 0.03627 -0.62735 D33 -1.59239 -0.00162 0.00000 -0.03448 -0.03938 -1.63177 D34 1.41650 0.00070 0.00000 0.03213 0.03833 1.45482 D35 0.49808 -0.00016 0.00000 -0.04366 -0.04491 0.45317 D36 -2.76027 -0.00024 0.00000 -0.03086 -0.03209 -2.79236 D37 1.86089 0.00001 0.00000 -0.01316 -0.01178 1.84911 D38 -1.39745 -0.00007 0.00000 -0.00036 0.00103 -1.39642 D39 -2.48616 0.00032 0.00000 -0.01062 -0.01078 -2.49694 D40 0.53868 0.00023 0.00000 0.00218 0.00203 0.54071 D41 0.35775 0.00072 0.00000 -0.00634 -0.00423 0.35352 D42 -2.66869 0.00125 0.00000 0.02333 0.02361 -2.64508 D43 -0.61593 -0.00002 0.00000 -0.37762 -0.37655 -0.99248 D44 2.64082 0.00051 0.00000 -0.34795 -0.34871 2.29211 D45 -1.62023 -0.00070 0.00000 0.00749 0.00642 -1.61381 D46 1.54543 0.00012 0.00000 -0.00088 -0.00197 1.54346 D47 -0.62281 -0.00045 0.00000 0.36258 0.36367 -0.25914 D48 2.54285 0.00037 0.00000 0.35421 0.35527 2.89813 D49 -0.40797 0.00032 0.00000 0.06936 0.06829 -0.33968 D50 2.75066 0.00042 0.00000 0.07355 0.07248 2.82314 D51 2.63167 -0.00011 0.00000 0.04263 0.04371 2.67539 D52 -0.49288 -0.00001 0.00000 0.04683 0.04790 -0.44498 D53 3.11931 -0.00003 0.00000 0.00131 0.00131 3.12061 D54 -0.00572 0.00008 0.00000 0.00544 0.00544 -0.00027 D55 3.12830 -0.00001 0.00000 -0.00354 -0.00353 3.12477 D56 -1.06865 -0.00000 0.00000 -0.00362 -0.00362 -1.07227 D57 1.04150 0.00002 0.00000 -0.00305 -0.00305 1.03844 D58 3.09716 -0.00034 0.00000 0.01459 0.01457 3.11173 D59 -0.02065 0.00043 0.00000 0.00615 0.00617 -0.01448 D60 -3.07533 0.00003 0.00000 -0.00331 -0.00331 -3.07863 D61 -0.98668 0.00002 0.00000 -0.00335 -0.00335 -0.99004 D62 1.12565 0.00003 0.00000 -0.00379 -0.00379 1.12186 D63 3.03350 -0.00001 0.00000 0.01203 0.01205 3.04554 D64 -0.07327 -0.00006 0.00000 0.00660 0.00661 -0.06666 D65 0.00746 0.00006 0.00000 -0.00068 -0.00067 0.00678 D66 -3.09931 0.00001 0.00000 -0.00612 -0.00612 -3.10543 D67 -3.05592 -0.00001 0.00000 -0.01113 -0.01110 -3.06703 D68 0.11821 0.00001 0.00000 -0.01075 -0.01073 0.10748 D69 -0.02765 -0.00005 0.00000 0.00168 0.00168 -0.02597 D70 -3.13670 -0.00003 0.00000 0.00206 0.00205 -3.13465 D71 0.01117 -0.00002 0.00000 -0.00025 -0.00025 0.01092 D72 -3.12995 -0.00004 0.00000 -0.00295 -0.00296 -3.13290 D73 3.11756 0.00002 0.00000 0.00523 0.00523 3.12279 D74 -0.02356 0.00000 0.00000 0.00252 0.00252 -0.02103 D75 -0.00998 -0.00002 0.00000 0.00016 0.00016 -0.00983 D76 3.14092 0.00002 0.00000 0.00038 0.00038 3.14131 D77 3.13113 -0.00001 0.00000 0.00288 0.00288 3.13401 D78 -0.00115 0.00003 0.00000 0.00310 0.00310 0.00196 D79 -0.01013 0.00003 0.00000 0.00087 0.00087 -0.00926 D80 3.14109 0.00003 0.00000 -0.00009 -0.00009 3.14100 D81 3.12215 -0.00001 0.00000 0.00065 0.00065 3.12280 D82 -0.00982 -0.00000 0.00000 -0.00032 -0.00031 -0.01013 D83 0.02917 0.00001 0.00000 -0.00179 -0.00178 0.02739 D84 3.13797 -0.00001 0.00000 -0.00214 -0.00213 3.13584 D85 -3.12201 0.00000 0.00000 -0.00083 -0.00083 -3.12284 D86 -0.01321 -0.00001 0.00000 -0.00118 -0.00118 -0.01439 D87 3.08924 -0.00019 0.00000 -0.01117 -0.01116 3.07809 D88 -0.03672 -0.00018 0.00000 -0.00518 -0.00516 -0.04188 D89 0.01315 0.00007 0.00000 0.00665 0.00665 0.01980 D90 -3.11281 0.00008 0.00000 0.01264 0.01264 -3.10017 D91 -3.11358 0.00014 0.00000 0.00867 0.00870 -3.10487 D92 0.03178 0.00011 0.00000 0.01166 0.01169 0.04346 D93 -0.02974 -0.00003 0.00000 -0.00724 -0.00724 -0.03698 D94 3.11561 -0.00006 0.00000 -0.00425 -0.00426 3.11135 D95 0.00499 -0.00003 0.00000 -0.00006 -0.00006 0.00494 D96 -3.13770 -0.00001 0.00000 0.00109 0.00108 -3.13662 D97 3.13132 -0.00003 0.00000 -0.00588 -0.00586 3.12546 D98 -0.01138 -0.00001 0.00000 -0.00473 -0.00472 -0.01610 D99 -0.00717 -0.00006 0.00000 -0.00613 -0.00614 -0.01330 D100 -3.13858 -0.00001 0.00000 -0.00080 -0.00080 -3.13938 D101 3.13555 -0.00008 0.00000 -0.00729 -0.00729 3.12825 D102 0.00413 -0.00003 0.00000 -0.00196 -0.00196 0.00218 D103 -0.00914 0.00009 0.00000 0.00555 0.00555 -0.00359 D104 -3.12987 0.00003 0.00000 0.00450 0.00450 -3.12536 D105 3.12228 0.00005 0.00000 0.00022 0.00022 3.12250 D106 0.00155 -0.00002 0.00000 -0.00083 -0.00083 0.00072 D107 0.02804 -0.00005 0.00000 0.00116 0.00116 0.02920 D108 -3.11732 -0.00002 0.00000 -0.00183 -0.00182 -3.11914 D109 -3.13427 0.00001 0.00000 0.00220 0.00220 -3.13207 D110 0.00356 0.00004 0.00000 -0.00079 -0.00079 0.00277 Item Value Threshold Converged? Maximum Force 0.002771 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.387174 0.001800 NO RMS Displacement 0.103158 0.001200 NO Predicted change in Energy=-4.356065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341896 -0.189926 -0.334675 2 6 0 0.232778 -0.613655 1.015445 3 6 0 1.186003 -0.659184 2.056561 4 6 0 2.349565 0.032762 2.289249 5 6 0 2.692760 -1.655168 -0.519048 6 6 0 1.507674 -1.548136 -0.953395 7 6 0 0.685269 -2.424125 -1.831459 8 8 0 -0.528343 -2.489538 -1.830683 9 8 0 1.471585 -3.172497 -2.628410 10 6 0 0.766001 -4.074019 -3.497164 11 1 0 1.541111 -4.579155 -4.073731 12 1 0 0.186225 -4.794954 -2.914421 13 1 0 0.090945 -3.522431 -4.156886 14 6 0 4.028530 -1.700504 -0.057224 15 8 0 4.899085 -0.888247 -0.355117 16 8 0 4.256390 -2.773204 0.754072 17 6 0 5.604638 -2.893618 1.222767 18 1 0 5.631585 -3.822676 1.793992 19 1 0 6.307513 -2.937919 0.386230 20 1 0 5.874658 -2.047786 1.863616 21 1 0 3.046333 -0.490919 2.944311 22 6 0 2.737135 1.405057 1.998263 23 6 0 1.782554 2.436126 1.880273 24 6 0 2.183865 3.757082 1.715055 25 6 0 3.543005 4.076630 1.650878 26 6 0 4.502490 3.066851 1.764875 27 6 0 4.105044 1.747158 1.953014 28 1 0 4.851749 0.962481 2.036106 29 1 0 5.560134 3.310825 1.714973 30 1 0 3.853594 5.109919 1.521431 31 1 0 1.435873 4.540413 1.633870 32 1 0 0.728353 2.189586 1.947636 33 1 0 1.040282 -1.513896 2.719055 34 1 0 -0.584294 -1.319269 1.157332 35 1 0 -0.562102 -0.481283 -0.867871 36 6 0 0.835127 1.116339 -0.913465 37 6 0 2.161116 1.449417 -1.216564 38 6 0 2.464014 2.671163 -1.820038 39 6 0 1.457432 3.585860 -2.127833 40 6 0 0.130411 3.262394 -1.840436 41 6 0 -0.174594 2.034410 -1.256279 42 1 0 -1.213374 1.782120 -1.055149 43 1 0 -0.670298 3.955365 -2.086361 44 1 0 1.701452 4.534261 -2.599630 45 1 0 3.500844 2.902092 -2.048521 46 1 0 2.971659 0.761568 -1.008403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419252 0.000000 3 C 2.578900 1.412315 0.000000 4 C 3.311390 2.553668 1.373612 0.000000 5 C 2.776237 3.080735 3.145800 3.294453 0.000000 6 C 1.893829 2.524865 3.154923 3.704424 1.266706 7 C 2.711072 3.404029 4.299122 5.078032 2.518678 8 O 2.878120 3.492661 4.625996 5.623005 3.576600 9 O 3.928504 4.621687 5.324213 5.935310 2.871056 10 C 5.026667 5.711574 6.533096 7.270206 4.293299 11 H 5.889312 6.583057 7.285105 7.900057 4.744657 12 H 5.280683 5.738404 6.543303 7.420584 4.677477 13 H 5.077191 5.935832 6.928510 7.700222 4.846646 14 C 3.993757 4.091405 3.692207 3.365869 1.414078 15 O 4.610427 4.871167 4.433467 3.786948 2.341561 16 O 4.814765 4.573995 3.948776 3.723734 2.305598 17 C 6.118172 5.839357 5.021179 4.505173 3.612023 18 H 6.760836 6.328591 5.462583 5.087370 4.322607 19 H 6.607553 6.534564 5.849145 5.302054 3.940992 20 H 6.236632 5.882766 4.893764 4.115352 3.994460 21 H 4.261023 3.413456 2.068149 1.090336 3.670877 22 C 3.704556 3.363471 2.582731 1.455361 3.962802 23 C 3.725270 3.528584 3.157198 2.502983 4.829482 24 C 4.813846 4.837307 4.540458 3.771964 5.877298 25 C 5.691486 5.775825 5.305466 4.264350 6.187487 26 C 5.685529 5.686670 4.996749 3.757093 5.548773 27 C 4.811143 4.631082 3.784442 2.476674 4.436379 28 H 5.223736 4.986066 4.008479 2.681302 4.247602 29 H 6.609563 6.653692 5.916982 4.624202 6.154167 30 H 6.623104 6.791586 6.378476 5.350623 7.160830 31 H 5.239090 5.328631 5.222731 4.645780 6.678326 32 H 3.319694 2.995452 2.887351 2.719727 4.972479 33 H 3.400868 2.089206 1.091176 2.071499 3.638125 34 H 2.087900 1.088865 2.092433 3.422974 3.696236 35 H 1.089219 2.048471 3.411718 4.325442 3.477616 36 C 1.511490 2.660150 3.478023 3.704732 3.359704 37 C 2.602832 3.599531 4.013775 3.785915 3.226084 38 C 3.859471 4.879386 5.268068 4.884721 4.523498 39 C 4.326244 5.386641 5.966843 5.738555 5.619839 40 C 3.772341 4.815630 5.628466 5.692931 5.700361 41 C 2.462475 3.512681 4.481247 4.790484 4.730561 42 H 2.612836 3.481157 4.625982 5.190355 5.230701 43 H 4.612633 5.595775 6.473309 6.606993 6.726419 44 H 5.412611 6.459630 6.994117 6.677176 6.604585 45 H 4.740970 5.694614 5.907019 5.326795 4.874516 46 H 2.876613 3.672693 3.821140 3.434045 2.481504 6 7 8 9 10 6 C 0.000000 7 C 1.488188 0.000000 8 O 2.408575 1.215373 0.000000 9 O 2.333565 1.346657 2.258874 0.000000 10 C 3.660727 2.345898 2.638761 1.437123 0.000000 11 H 4.350253 3.225586 3.698703 2.018038 1.090133 12 H 4.016675 2.653806 2.645759 2.089574 1.093378 13 H 4.020860 2.639528 2.619467 2.089224 1.093244 14 C 2.679749 3.853431 4.953062 3.913531 5.301967 15 O 3.506431 4.721732 5.847940 4.704616 6.091304 16 O 3.460011 4.422640 5.445649 4.399518 5.652251 17 C 4.830229 5.809382 6.862965 5.656100 6.861741 18 H 5.452367 6.290142 7.270504 6.106224 7.192594 19 H 5.173446 6.065621 7.200324 5.703444 6.861473 20 H 5.220704 6.381612 7.405499 6.389861 7.677367 21 H 4.321723 5.667441 6.290735 6.381685 7.715640 22 C 4.352609 5.791335 6.363336 6.630363 8.006582 23 C 4.896895 6.213133 6.585864 7.202886 8.504833 24 C 5.976888 7.282230 7.677798 8.209268 9.513343 25 C 6.524017 7.909054 8.474178 8.669078 10.032305 26 C 6.136450 7.593129 8.313289 8.210773 9.625093 27 C 5.104166 6.589135 7.330363 7.219941 8.645215 28 H 5.140345 6.617153 7.470868 7.090928 8.525065 29 H 6.866740 8.320525 9.126086 8.809919 10.231617 30 H 7.480495 8.834137 9.390942 9.565227 10.911656 31 H 6.615854 7.815158 8.079696 8.812337 10.049113 32 H 4.795194 5.964037 6.144036 7.088336 8.299397 33 H 3.702231 4.654216 4.910456 5.615368 6.728360 34 H 2.980583 3.430069 3.209501 4.689663 5.574610 35 H 2.330120 2.501814 2.227384 3.804998 4.645943 36 C 2.748334 3.660608 3.962661 4.662641 5.798283 37 C 3.079216 4.190530 4.808918 4.881685 6.136434 38 C 4.412272 5.396853 5.965496 5.982202 7.154962 39 C 5.266853 6.066629 6.398598 6.776884 7.811970 40 C 5.081820 5.713531 5.789540 6.620231 7.547958 41 C 3.969433 4.576977 4.573968 5.630677 6.574129 42 H 4.301750 4.679742 4.395199 5.850844 6.646481 43 H 6.026251 6.526900 6.451535 7.462432 8.277942 44 H 6.304220 7.074026 7.409252 7.710239 8.705350 45 H 4.997656 6.028529 6.734351 6.430769 7.631779 46 H 2.735144 4.006699 4.847251 4.511264 5.868709 11 12 13 14 15 11 H 0.000000 12 H 1.796186 0.000000 13 H 1.796263 1.781042 0.000000 14 C 5.532288 5.701097 5.969189 0.000000 15 O 6.223093 6.635016 6.671625 1.227341 0.000000 16 O 5.825967 5.840510 6.483038 1.364114 2.279566 17 C 6.885214 7.077471 7.728963 2.354997 2.647458 18 H 7.192664 7.264050 8.136447 3.240431 3.710268 19 H 6.730787 7.198127 7.721869 2.630895 2.595076 20 H 7.774288 7.920533 8.477757 2.686712 2.686829 21 H 8.260283 7.812149 8.267489 3.381866 3.804836 22 C 8.608739 8.311543 8.316749 3.941731 3.933404 23 C 9.204490 8.821898 8.649464 5.090188 5.075548 24 C 10.169367 9.927736 9.583909 6.027355 5.765164 25 C 10.568885 10.526867 10.168213 6.043891 5.523855 26 C 10.065808 10.116023 9.896848 5.125657 4.504936 27 C 9.105913 9.047005 9.011794 3.991652 3.592120 28 H 8.888204 8.911952 9.007376 3.485858 3.024133 29 H 10.578914 10.770972 10.539646 5.531719 4.728051 30 H 11.425042 11.455693 10.996285 6.993184 6.371223 31 H 10.758918 10.459334 10.017542 6.966399 6.739455 32 H 9.095784 8.527444 8.384427 5.481189 5.671924 33 H 7.469176 6.575014 7.225927 4.083158 4.973161 34 H 6.519834 5.408629 5.792304 4.785252 5.704448 35 H 5.611917 4.832818 4.526884 4.818459 5.500282 36 C 6.551668 6.274415 5.708920 4.343452 4.565728 37 C 6.700111 6.765729 6.135990 3.841003 3.701789 38 C 7.648398 7.882189 7.032277 4.966558 4.554664 39 C 8.394105 8.513092 7.517456 6.232464 5.916513 40 C 8.274514 8.128802 7.169474 6.557860 6.494170 41 C 7.390597 7.037033 6.273955 5.749223 5.924207 42 H 7.560743 6.976652 6.281742 6.371976 6.706941 43 H 9.037589 8.831048 7.796410 7.627925 7.581281 44 H 9.233257 9.456705 8.362360 7.124003 6.683284 45 H 7.994441 8.425023 7.572788 5.042579 4.380567 46 H 6.321869 6.501268 6.046826 2.843152 2.619855 16 17 18 19 20 16 O 0.000000 17 C 1.432461 0.000000 18 H 2.018411 1.090950 0.000000 19 H 2.090345 1.093522 1.794844 0.000000 20 H 2.091916 1.095003 1.792810 1.778306 0.000000 21 H 3.386770 3.909169 4.371197 4.813199 3.404579 22 C 4.616710 5.225187 5.979026 5.848734 4.667366 23 C 5.875825 6.591420 7.348135 7.182463 6.070507 24 C 6.918344 7.495055 8.327408 7.974540 6.880444 25 C 6.945027 7.281344 8.172005 7.644981 6.556701 26 C 5.931992 6.085705 6.981495 6.419971 5.296423 27 C 4.679107 4.931414 5.777427 5.408847 4.188212 28 H 3.994171 4.012214 4.854326 4.478220 3.183991 29 H 6.295911 6.224095 7.134296 6.432024 5.369891 30 H 7.930619 8.198291 9.111904 8.489883 7.445437 31 H 7.887862 8.533020 9.357932 9.011933 7.947324 32 H 6.204911 7.081140 7.759676 7.736686 6.666845 33 H 3.973709 4.997585 5.221711 5.934108 4.938422 34 H 5.070382 6.386371 6.731235 7.121210 6.538167 35 H 5.576869 6.943976 7.524106 7.402664 7.165670 36 C 5.441899 6.587221 7.397986 6.933485 6.566638 37 C 5.109218 6.055587 6.993036 6.245820 5.958887 38 C 6.283295 7.077356 8.078654 7.148560 6.889868 39 C 7.521784 8.391035 9.364329 8.509024 8.196433 40 C 7.757810 8.789019 9.678336 9.030975 8.655309 41 C 6.840196 7.989408 8.793253 8.333042 7.936719 42 H 7.344561 8.575355 9.294342 8.995559 8.568988 43 H 8.809879 9.860716 10.736330 10.115381 9.719907 44 H 8.436473 9.220573 10.226839 9.271711 8.981066 45 H 6.374509 6.979794 8.032898 6.921786 6.741001 46 H 4.153489 5.027035 5.995324 5.172922 4.956648 21 22 23 24 25 21 H 0.000000 22 C 2.141339 0.000000 23 C 3.361088 1.410053 0.000000 24 C 4.505601 2.432764 1.390421 0.000000 25 C 4.773065 2.812011 2.417242 1.397673 0.000000 26 C 4.021093 2.435674 2.794491 2.419695 1.397591 27 C 2.666932 1.410765 2.423619 2.790582 2.415287 28 H 2.489324 2.160764 3.408207 3.876916 3.399873 29 H 4.720564 3.417826 3.881048 3.405634 2.158559 30 H 5.834865 3.898699 3.401050 2.157696 1.086697 31 H 5.442898 3.414165 2.146841 1.086135 2.157634 32 H 3.681236 2.157140 1.084739 2.151663 3.401656 33 H 2.263065 3.452410 4.105752 5.486256 6.217604 34 H 4.130485 4.377328 4.497511 5.808880 6.811306 35 H 5.249154 4.760038 4.643380 5.672351 6.631030 36 C 4.728122 3.489864 3.231784 3.962542 4.761489 37 C 4.675617 3.266325 3.272202 3.730982 4.127237 38 C 5.747771 4.032002 3.769871 3.708717 3.897026 39 C 6.698609 4.839236 4.182403 3.914691 4.343860 40 C 6.744165 4.998032 4.154030 4.135565 4.949550 41 C 5.864862 4.412062 3.718839 4.166384 5.142252 42 H 6.269568 5.007197 4.244998 4.807883 5.933843 43 H 7.674011 5.899053 4.904972 4.757765 5.633256 44 H 7.602395 5.657312 4.947552 4.410582 4.654842 45 H 6.053716 4.381875 4.313359 4.077983 3.881606 46 H 4.147077 3.083687 3.544371 4.124433 4.288105 26 27 28 29 30 26 C 0.000000 27 C 1.391024 0.000000 28 H 2.150330 1.086366 0.000000 29 H 1.086566 2.149187 2.473794 0.000000 30 H 2.157420 3.399655 4.296796 2.487264 0.000000 31 H 3.404803 3.876674 4.963023 4.304416 2.486433 32 H 3.879059 3.405556 4.303023 4.965623 4.298503 33 H 5.820703 4.540271 4.596318 6.686941 7.295475 34 H 6.744073 5.659149 5.960636 7.713801 7.820605 35 H 6.720914 5.891145 6.310888 7.650682 7.514564 36 C 4.942424 4.393972 4.985669 5.835251 5.566736 37 C 4.121541 3.730111 4.249291 4.859226 4.874462 38 C 4.142892 4.216952 4.846723 4.742513 4.363929 39 C 4.969398 5.200383 5.978452 5.628052 4.624011 40 C 5.670236 5.699465 6.527496 6.490391 5.345801 41 C 5.662898 5.356993 6.103520 6.583668 5.779336 42 H 6.501859 6.110306 6.856630 7.476024 6.586894 43 H 6.509932 6.632995 7.512995 7.326927 5.900403 44 H 5.389620 5.854209 6.646204 5.916250 4.684681 45 H 3.946191 4.208469 4.719238 4.309481 4.212302 46 H 3.917760 3.320533 3.583872 4.540451 5.107449 31 32 33 34 35 31 H 0.000000 32 H 2.474959 0.000000 33 H 6.163504 3.795809 0.000000 34 H 6.216433 3.828796 2.261880 0.000000 35 H 5.955505 4.089730 4.062014 2.191839 0.000000 36 C 4.309768 3.057639 4.489479 3.497876 2.122904 37 C 4.266757 3.551453 5.052385 4.564896 3.356353 38 C 4.059636 4.176098 6.336016 5.837847 4.472350 39 C 3.880985 4.369277 7.047967 6.246698 4.712501 40 C 3.925349 3.982203 6.665566 5.521689 3.929449 41 C 4.150496 3.332336 5.465316 4.152172 2.574826 42 H 4.675203 3.599035 5.494297 3.861273 2.362672 43 H 4.314900 4.620318 7.478698 6.192795 4.602203 44 H 4.241826 5.207883 8.081198 7.321421 5.768739 45 H 4.528599 4.915653 6.948748 6.692214 5.417443 46 H 4.860033 3.976157 4.775133 4.654578 3.748586 36 37 38 39 40 36 C 0.000000 37 C 1.400378 0.000000 38 C 2.427473 1.395919 0.000000 39 C 2.821433 2.426926 1.394494 0.000000 40 C 2.441609 2.792824 2.407420 1.395783 0.000000 41 C 1.407093 2.408181 2.772279 2.414562 1.393633 42 H 2.158632 3.394691 3.859875 3.396665 2.147940 43 H 3.420828 3.879850 3.397649 2.159974 1.087118 44 H 3.908435 3.411807 2.158795 1.087016 2.159211 45 H 3.403428 2.144129 1.086531 2.156238 3.396018 46 H 2.167867 1.083258 2.136120 3.394500 3.875449 41 42 43 44 45 41 C 0.000000 42 H 1.087735 0.000000 43 H 2.150542 2.466035 0.000000 44 H 3.401970 4.296035 2.494748 0.000000 45 H 3.858674 4.946209 4.302238 2.491086 0.000000 46 H 3.403010 4.307925 4.962479 4.287032 2.437976 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.617631 1.365299 1.082042 2 6 0 -0.507433 0.547776 2.236940 3 6 0 -0.007882 -0.762434 2.405554 4 6 0 0.889081 -1.519638 1.692173 5 6 0 -1.666291 -0.822879 -0.266914 6 6 0 -1.914339 0.347251 0.149993 7 6 0 -3.172623 1.140046 0.203865 8 8 0 -3.416878 2.028908 0.995948 9 8 0 -4.038578 0.723647 -0.739648 10 6 0 -5.298818 1.414326 -0.748659 11 1 0 -5.860789 0.970929 -1.570837 12 1 0 -5.823234 1.270143 0.199854 13 1 0 -5.149318 2.484405 -0.915277 14 6 0 -1.328559 -2.099550 -0.772547 15 8 0 -0.568227 -2.299373 -1.715061 16 8 0 -1.963937 -3.103221 -0.101915 17 6 0 -1.690181 -4.419860 -0.595336 18 1 0 -2.316411 -5.088131 -0.002527 19 1 0 -1.941607 -4.500467 -1.656504 20 1 0 -0.633755 -4.676519 -0.464490 21 1 0 0.766573 -2.593509 1.835794 22 6 0 2.089360 -1.160358 0.951687 23 6 0 2.839678 -0.009393 1.268790 24 6 0 4.043039 0.251524 0.622945 25 6 0 4.517191 -0.620993 -0.360612 26 6 0 3.785525 -1.765839 -0.688107 27 6 0 2.592621 -2.041918 -0.028026 28 1 0 2.022140 -2.929342 -0.287294 29 1 0 4.150235 -2.446501 -1.452511 30 1 0 5.457909 -0.414279 -0.863831 31 1 0 4.612821 1.138378 0.884721 32 1 0 2.479791 0.658084 2.044429 33 1 0 -0.557889 -1.324942 3.161691 34 1 0 -1.221651 0.831897 3.008170 35 1 0 -1.223878 2.236770 1.325766 36 6 0 0.429073 1.781123 0.074024 37 6 0 0.819671 1.070811 -1.067882 38 6 0 1.750893 1.613304 -1.955079 39 6 0 2.314956 2.867091 -1.721696 40 6 0 1.926999 3.590312 -0.592691 41 6 0 0.982420 3.057887 0.282813 42 1 0 0.670501 3.637561 1.148752 43 1 0 2.343678 4.575910 -0.400862 44 1 0 3.037917 3.283376 -2.418573 45 1 0 2.032628 1.042641 -2.835715 46 1 0 0.394803 0.100580 -1.295008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2674054 0.1799764 0.1343245 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2293.0080787611 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.00D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999785 0.000456 -0.003363 0.020440 Ang= 2.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12303301 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.001043875 0.000134491 -0.001758896 2 6 -0.001406379 -0.000897132 0.001086631 3 6 -0.003030628 -0.000485608 0.000178579 4 6 0.003184134 0.000676875 0.001991366 5 6 -0.004459641 -0.000018891 -0.002549688 6 6 0.003435717 -0.000368634 0.003433295 7 6 0.000508364 0.000853399 0.000170302 8 8 0.000019454 -0.000384282 -0.000257547 9 8 -0.000458932 -0.000014092 -0.000085621 10 6 0.000198536 -0.000229617 -0.000274850 11 1 -0.000133345 -0.000181750 -0.000166288 12 1 -0.000006171 -0.000009289 -0.000121487 13 1 -0.000023397 -0.000147402 -0.000059438 14 6 0.000328914 0.001481631 0.000983586 15 8 -0.000564705 0.000692318 -0.000891245 16 8 -0.001377034 -0.000458306 -0.000081259 17 6 0.000229977 0.000181550 -0.000062823 18 1 -0.000134633 -0.000051130 -0.000012981 19 1 0.000022076 0.000031900 0.000128662 20 1 0.000047665 -0.000067265 -0.000115351 21 1 0.001357577 0.000782168 0.000101111 22 6 -0.000413286 -0.000261527 -0.001587005 23 6 0.000081112 -0.000427129 -0.000155712 24 6 -0.000030700 0.000042207 -0.000117054 25 6 -0.000105859 0.000092515 -0.000044201 26 6 -0.000157724 -0.000054890 -0.000004695 27 6 0.000067112 -0.000509396 -0.000060394 28 1 -0.000062332 -0.000137755 -0.000022278 29 1 -0.000049885 -0.000088659 0.000004528 30 1 -0.000026662 0.000030355 -0.000019122 31 1 -0.000064396 0.000023523 0.000064651 32 1 -0.000209924 0.000050764 -0.000020742 33 1 0.000224535 -0.000214307 -0.000022501 34 1 -0.000285844 -0.000216701 0.000071707 35 1 0.000821405 -0.000478160 -0.000258595 36 6 0.000749024 -0.000188071 -0.000946884 37 6 -0.000050809 0.000561940 -0.000287604 38 6 0.000297420 0.000371018 0.000255201 39 6 0.000112808 -0.000139642 -0.000217891 40 6 0.000048569 -0.000039813 0.000008320 41 6 0.000340689 0.000489240 0.000798054 42 1 0.000022988 -0.000146316 0.000011398 43 1 0.000025860 -0.000000934 0.000026892 44 1 0.000025579 -0.000044587 0.000070737 45 1 -0.000009613 0.000166929 -0.000009052 46 1 -0.000131487 -0.000401538 0.000826183 ------------------------------------------------------------------- Cartesian Forces: Max 0.004459641 RMS 0.000861416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005718638 RMS 0.000796968 Search for a saddle point. Step number 57 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01496 -0.00105 0.00151 0.00494 0.01083 Eigenvalues --- 0.01195 0.01209 0.01395 0.01573 0.01696 Eigenvalues --- 0.01796 0.01857 0.01935 0.02008 0.02113 Eigenvalues --- 0.02120 0.02125 0.02135 0.02140 0.02149 Eigenvalues --- 0.02151 0.02153 0.02158 0.02163 0.02166 Eigenvalues --- 0.02180 0.02194 0.02285 0.02302 0.02401 Eigenvalues --- 0.02516 0.02785 0.03160 0.03913 0.04432 Eigenvalues --- 0.05115 0.05502 0.05717 0.06667 0.06861 Eigenvalues --- 0.07265 0.07896 0.08373 0.09734 0.10164 Eigenvalues --- 0.10173 0.10637 0.10644 0.13931 0.15603 Eigenvalues --- 0.15966 0.15994 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16004 Eigenvalues --- 0.16010 0.16014 0.16020 0.16027 0.16054 Eigenvalues --- 0.16061 0.16126 0.18362 0.20798 0.22001 Eigenvalues --- 0.22008 0.22027 0.22035 0.22466 0.23525 Eigenvalues --- 0.23806 0.24835 0.24968 0.25046 0.25084 Eigenvalues --- 0.25209 0.26032 0.28935 0.29926 0.31546 Eigenvalues --- 0.32365 0.33122 0.34422 0.34436 0.34444 Eigenvalues --- 0.34453 0.34457 0.34493 0.34754 0.34759 Eigenvalues --- 0.34778 0.34780 0.34891 0.35055 0.35149 Eigenvalues --- 0.35153 0.35175 0.35180 0.35182 0.35188 Eigenvalues --- 0.35216 0.35469 0.36013 0.36515 0.37938 Eigenvalues --- 0.38310 0.39828 0.40117 0.41603 0.41771 Eigenvalues --- 0.42033 0.42171 0.45078 0.45344 0.45733 Eigenvalues --- 0.45940 0.46395 0.46415 0.46470 0.46741 Eigenvalues --- 0.47817 0.54780 0.55247 0.62110 0.64910 Eigenvalues --- 0.96872 0.97842 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D14 D5 1 -0.60037 -0.43649 0.25153 0.22875 -0.20969 D52 D6 D51 D25 A24 1 0.16461 -0.16231 0.14281 0.14130 -0.13053 RFO step: Lambda0=8.856407442D-05 Lambda=-1.22135805D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07651506 RMS(Int)= 0.03035209 Iteration 2 RMS(Cart)= 0.01350692 RMS(Int)= 0.00443805 Iteration 3 RMS(Cart)= 0.00486327 RMS(Int)= 0.00090933 Iteration 4 RMS(Cart)= 0.00015746 RMS(Int)= 0.00090875 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00090875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68200 0.00192 0.00000 -0.00029 0.00063 2.68263 R2 3.57882 -0.00105 0.00000 0.06991 0.07049 3.64931 R3 2.05833 -0.00043 0.00000 -0.00254 -0.00254 2.05579 R4 2.85630 0.00080 0.00000 0.00010 0.00010 2.85640 R5 2.66889 0.00028 0.00000 0.00782 0.00910 2.67799 R6 2.05766 0.00036 0.00000 0.00217 0.00217 2.05982 R7 2.59575 0.00294 0.00000 0.01100 0.01205 2.60780 R8 2.06202 0.00012 0.00000 0.00043 0.00043 2.06245 R9 6.22561 -0.00082 0.00000 0.07242 0.07105 6.29666 R10 2.06044 0.00055 0.00000 0.00216 0.00216 2.06260 R11 2.75023 -0.00103 0.00000 -0.00401 -0.00401 2.74622 R12 2.39373 -0.00572 0.00000 -0.02180 -0.02271 2.37101 R13 2.67222 -0.00144 0.00000 -0.00273 -0.00273 2.66949 R14 2.81227 0.00048 0.00000 -0.00063 -0.00063 2.81163 R15 2.29672 0.00000 0.00000 0.00040 0.00040 2.29712 R16 2.54481 0.00049 0.00000 0.00338 0.00338 2.54819 R17 2.71577 0.00072 0.00000 0.00304 0.00304 2.71881 R18 2.06005 0.00008 0.00000 0.00049 0.00049 2.06054 R19 2.06619 -0.00005 0.00000 -0.00039 -0.00039 2.06580 R20 2.06593 -0.00002 0.00000 -0.00011 -0.00011 2.06582 R21 2.31934 0.00027 0.00000 -0.00126 -0.00126 2.31808 R22 2.57780 -0.00000 0.00000 -0.00180 -0.00180 2.57601 R23 2.70696 0.00013 0.00000 0.00104 0.00104 2.70800 R24 2.06160 0.00003 0.00000 0.00004 0.00004 2.06164 R25 2.06646 -0.00008 0.00000 -0.00018 -0.00018 2.06628 R26 2.06926 -0.00011 0.00000 -0.00089 -0.00089 2.06836 R27 2.66461 -0.00015 0.00000 -0.00049 -0.00049 2.66413 R28 2.66596 -0.00047 0.00000 -0.00264 -0.00264 2.66332 R29 2.62752 -0.00006 0.00000 -0.00018 -0.00018 2.62734 R30 2.04986 0.00019 0.00000 0.00083 0.00083 2.05069 R31 2.64122 -0.00001 0.00000 -0.00022 -0.00023 2.64099 R32 2.05250 0.00006 0.00000 0.00017 0.00017 2.05267 R33 2.64106 0.00028 0.00000 0.00090 0.00089 2.64196 R34 2.05356 0.00002 0.00000 0.00008 0.00008 2.05364 R35 2.62865 -0.00000 0.00000 -0.00001 -0.00001 2.62865 R36 2.05331 -0.00007 0.00000 -0.00029 -0.00029 2.05302 R37 2.05293 0.00005 0.00000 0.00053 0.00053 2.05346 R38 2.64633 0.00002 0.00000 0.00028 0.00029 2.64662 R39 2.65902 -0.00034 0.00000 -0.00023 -0.00022 2.65880 R40 2.63791 0.00019 0.00000 0.00031 0.00032 2.63822 R41 2.04706 0.00032 0.00000 -0.00046 -0.00046 2.04660 R42 2.63521 -0.00016 0.00000 -0.00050 -0.00051 2.63470 R43 2.05325 0.00003 0.00000 -0.00003 -0.00003 2.05321 R44 2.63765 0.00019 0.00000 0.00050 0.00049 2.63814 R45 2.05416 -0.00006 0.00000 -0.00022 -0.00022 2.05394 R46 2.63358 0.00013 0.00000 0.00031 0.00031 2.63389 R47 2.05435 -0.00003 0.00000 -0.00011 -0.00011 2.05425 R48 2.05552 0.00001 0.00000 -0.00007 -0.00007 2.05545 A1 1.71530 0.00200 0.00000 -0.00439 -0.00416 1.71114 A2 1.89864 -0.00024 0.00000 0.01337 0.01337 1.91202 A3 2.27494 -0.00148 0.00000 0.00915 0.00835 2.28329 A4 1.73060 -0.00083 0.00000 -0.02607 -0.02620 1.70440 A5 1.86902 -0.00105 0.00000 -0.01906 -0.01878 1.85024 A6 1.89078 0.00158 0.00000 0.01023 0.00965 1.90043 A7 2.29028 -0.00201 0.00000 -0.00137 -0.00100 2.28928 A8 1.95533 0.00096 0.00000 0.00314 0.00280 1.95813 A9 1.97090 0.00095 0.00000 -0.00015 -0.00020 1.97070 A10 2.31906 -0.00182 0.00000 0.00193 0.00267 2.32173 A11 1.96349 0.00098 0.00000 0.00051 0.00002 1.96351 A12 1.98761 0.00075 0.00000 -0.00386 -0.00416 1.98345 A13 1.25113 0.00095 0.00000 -0.01071 -0.01197 1.23916 A14 1.98357 0.00110 0.00000 0.02982 0.02985 2.01342 A15 2.30057 -0.00143 0.00000 -0.02479 -0.02500 2.27557 A16 1.77162 0.00107 0.00000 0.00521 0.00594 1.77757 A17 1.85973 -0.00243 0.00000 -0.01836 -0.01857 1.84116 A18 1.98540 0.00045 0.00000 -0.00005 -0.00025 1.98514 A19 1.72292 0.00144 0.00000 0.00869 0.01288 1.73580 A20 1.40649 -0.00194 0.00000 -0.00061 0.01122 1.41772 A21 3.08593 -0.00214 0.00000 -0.04674 -0.04749 3.03844 A22 2.12290 -0.00134 0.00000 -0.01832 -0.02190 2.10100 A23 1.84911 0.00075 0.00000 -0.00299 -0.00242 1.84669 A24 2.30446 0.00069 0.00000 0.02929 0.02991 2.33436 A25 2.19337 0.00026 0.00000 0.00860 0.00859 2.20195 A26 1.93223 0.00052 0.00000 -0.00211 -0.00212 1.93011 A27 2.15739 -0.00078 0.00000 -0.00633 -0.00634 2.15104 A28 2.00389 0.00093 0.00000 0.00697 0.00697 2.01086 A29 1.83517 0.00036 0.00000 0.00343 0.00343 1.83860 A30 1.93027 0.00006 0.00000 0.00130 0.00130 1.93157 A31 1.92992 0.00015 0.00000 0.00153 0.00152 1.93144 A32 1.93198 -0.00019 0.00000 -0.00164 -0.00164 1.93034 A33 1.93229 -0.00020 0.00000 -0.00220 -0.00220 1.93008 A34 1.90379 -0.00016 0.00000 -0.00223 -0.00223 1.90156 A35 2.17674 -0.00081 0.00000 -0.00755 -0.00755 2.16918 A36 1.95761 -0.00121 0.00000 -0.00490 -0.00491 1.95270 A37 2.14873 0.00202 0.00000 0.01234 0.01233 2.16106 A38 2.00195 -0.00004 0.00000 0.00092 0.00092 2.00287 A39 1.84020 -0.00024 0.00000 -0.00253 -0.00253 1.83767 A40 1.93701 0.00016 0.00000 0.00088 0.00088 1.93788 A41 1.93762 0.00009 0.00000 0.00124 0.00124 1.93886 A42 1.92856 0.00003 0.00000 -0.00020 -0.00020 1.92835 A43 1.92334 0.00007 0.00000 0.00155 0.00155 1.92490 A44 1.89706 -0.00011 0.00000 -0.00091 -0.00091 1.89615 A45 2.12461 -0.00032 0.00000 -0.00433 -0.00437 2.12024 A46 2.08665 -0.00017 0.00000 0.00096 0.00091 2.08757 A47 2.06737 0.00050 0.00000 0.00199 0.00197 2.06934 A48 2.10510 -0.00009 0.00000 -0.00008 -0.00007 2.10503 A49 2.07891 0.00015 0.00000 0.00120 0.00119 2.08010 A50 2.09879 -0.00006 0.00000 -0.00114 -0.00115 2.09764 A51 2.09824 -0.00015 0.00000 -0.00098 -0.00098 2.09727 A52 2.08897 0.00004 0.00000 0.00005 0.00005 2.08901 A53 2.09597 0.00011 0.00000 0.00093 0.00093 2.09690 A54 2.09286 -0.00000 0.00000 -0.00007 -0.00008 2.09278 A55 2.09531 -0.00003 0.00000 -0.00009 -0.00009 2.09522 A56 2.09498 0.00004 0.00000 0.00017 0.00017 2.09515 A57 2.09479 0.00013 0.00000 0.00085 0.00085 2.09564 A58 2.09703 0.00001 0.00000 0.00026 0.00026 2.09728 A59 2.09134 -0.00014 0.00000 -0.00112 -0.00112 2.09022 A60 2.10765 -0.00038 0.00000 -0.00178 -0.00177 2.10588 A61 2.08158 0.00005 0.00000 0.00035 0.00034 2.08192 A62 2.09349 0.00033 0.00000 0.00152 0.00151 2.09500 A63 2.21108 -0.00096 0.00000 0.00259 0.00250 2.21358 A64 2.00755 0.00105 0.00000 0.00033 0.00024 2.00779 A65 2.06185 -0.00005 0.00000 -0.00139 -0.00143 2.06042 A66 2.10273 0.00034 0.00000 0.00254 0.00254 2.10527 A67 2.11283 -0.00085 0.00000 -0.00669 -0.00673 2.10610 A68 2.06743 0.00051 0.00000 0.00440 0.00436 2.07179 A69 2.10934 -0.00035 0.00000 -0.00184 -0.00183 2.10751 A70 2.07601 0.00033 0.00000 0.00190 0.00189 2.07790 A71 2.09784 0.00002 0.00000 -0.00006 -0.00007 2.09777 A72 2.08152 0.00004 0.00000 0.00027 0.00026 2.08178 A73 2.10139 -0.00006 0.00000 -0.00034 -0.00035 2.10105 A74 2.10017 0.00002 0.00000 0.00016 0.00016 2.10032 A75 2.09276 0.00015 0.00000 0.00078 0.00078 2.09354 A76 2.10129 -0.00008 0.00000 -0.00027 -0.00027 2.10101 A77 2.08897 -0.00007 0.00000 -0.00046 -0.00046 2.08851 A78 2.11762 -0.00012 0.00000 -0.00014 -0.00012 2.11750 A79 2.08164 -0.00008 0.00000 -0.00111 -0.00112 2.08052 A80 2.08390 0.00020 0.00000 0.00128 0.00126 2.08517 D1 1.16671 0.00003 0.00000 0.02176 0.02202 1.18873 D2 -1.55523 -0.00001 0.00000 0.01669 0.01701 -1.53821 D3 2.95864 -0.00015 0.00000 -0.00506 -0.00497 2.95367 D4 0.23670 -0.00019 0.00000 -0.01013 -0.00998 0.22673 D5 -0.94297 0.00043 0.00000 0.04843 0.04863 -0.89434 D6 2.61828 0.00039 0.00000 0.04336 0.04363 2.66191 D7 -1.13586 -0.00144 0.00000 -0.01131 -0.00998 -1.14584 D8 1.89543 -0.00052 0.00000 0.05617 0.05597 1.95140 D9 -3.06748 -0.00146 0.00000 -0.01852 -0.01740 -3.08488 D10 -0.03619 -0.00055 0.00000 0.04896 0.04855 0.01236 D11 1.25201 -0.00254 0.00000 -0.01349 -0.01252 1.23949 D12 -1.99989 -0.00163 0.00000 0.05400 0.05343 -1.94646 D13 1.51014 -0.00026 0.00000 -0.06894 -0.06902 1.44112 D14 -1.71252 0.00035 0.00000 -0.04616 -0.04623 -1.75874 D15 -0.53726 -0.00099 0.00000 -0.04816 -0.04825 -0.58551 D16 2.52327 -0.00038 0.00000 -0.02538 -0.02546 2.49782 D17 -2.38897 -0.00026 0.00000 -0.01463 -0.01449 -2.40345 D18 0.67156 0.00035 0.00000 0.00815 0.00831 0.67987 D19 0.42261 -0.00031 0.00000 -0.00508 -0.00462 0.41799 D20 -2.53143 0.00019 0.00000 0.00552 0.00612 -2.52532 D21 -3.14152 -0.00028 0.00000 0.00063 0.00096 -3.14056 D22 0.18762 0.00022 0.00000 0.01123 0.01170 0.19932 D23 -1.08028 0.00157 0.00000 -0.00361 -0.00300 -1.08328 D24 -2.73560 0.00029 0.00000 0.00371 0.00439 -2.73122 D25 0.59731 -0.00059 0.00000 -0.03200 -0.03176 0.56555 D26 1.87180 0.00108 0.00000 -0.01395 -0.01348 1.85832 D27 0.21647 -0.00020 0.00000 -0.00663 -0.00609 0.21038 D28 -2.73380 -0.00108 0.00000 -0.04234 -0.04224 -2.77604 D29 0.62607 0.00112 0.00000 -0.00289 -0.00368 0.62239 D30 -2.57052 -0.00100 0.00000 -0.05327 -0.05245 -2.62297 D31 2.56925 0.00207 0.00000 0.02624 0.02524 2.59449 D32 -0.62735 -0.00005 0.00000 -0.02414 -0.02353 -0.65087 D33 -1.63177 0.00208 0.00000 0.02121 0.02023 -1.61154 D34 1.45482 -0.00004 0.00000 -0.02918 -0.02854 1.42628 D35 0.45317 0.00053 0.00000 0.04790 0.04816 0.50133 D36 -2.79236 0.00076 0.00000 0.03228 0.03256 -2.75981 D37 1.84911 -0.00047 0.00000 0.01417 0.01366 1.86278 D38 -1.39642 -0.00025 0.00000 -0.00145 -0.00194 -1.39836 D39 -2.49694 -0.00040 0.00000 0.00962 0.00984 -2.48710 D40 0.54071 -0.00018 0.00000 -0.00600 -0.00576 0.53495 D41 0.35352 -0.00053 0.00000 0.00263 0.00246 0.35598 D42 -2.64508 -0.00165 0.00000 -0.08117 -0.08144 -2.72652 D43 -0.99248 0.00029 0.00000 -0.33016 -0.32990 -1.32238 D44 2.29211 -0.00083 0.00000 -0.41396 -0.41381 1.87830 D45 -1.61381 0.00004 0.00000 -0.03263 -0.03220 -1.64600 D46 1.54346 0.00017 0.00000 -0.02545 -0.02505 1.51841 D47 -0.25914 -0.00036 0.00000 0.30835 0.30795 0.04881 D48 2.89813 -0.00023 0.00000 0.31553 0.31510 -3.06996 D49 -0.33968 -0.00052 0.00000 0.07103 0.07063 -0.26905 D50 2.82314 -0.00052 0.00000 0.06295 0.06252 2.88566 D51 2.67539 0.00034 0.00000 0.14375 0.14418 2.81956 D52 -0.44498 0.00034 0.00000 0.13567 0.13607 -0.30890 D53 3.12061 0.00001 0.00000 0.01584 0.01581 3.13642 D54 -0.00027 -0.00001 0.00000 0.00774 0.00777 0.00750 D55 3.12477 0.00002 0.00000 0.01285 0.01285 3.13762 D56 -1.07227 0.00004 0.00000 0.01359 0.01359 -1.05868 D57 1.03844 -0.00003 0.00000 0.01266 0.01266 1.05110 D58 3.11173 -0.00012 0.00000 -0.01914 -0.01917 3.09256 D59 -0.01448 0.00004 0.00000 -0.01188 -0.01185 -0.02633 D60 -3.07863 -0.00002 0.00000 -0.01606 -0.01606 -3.09470 D61 -0.99004 -0.00004 0.00000 -0.01735 -0.01735 -1.00739 D62 1.12186 -0.00001 0.00000 -0.01707 -0.01707 1.10480 D63 3.04554 0.00015 0.00000 -0.01410 -0.01409 3.03146 D64 -0.06666 0.00013 0.00000 -0.01283 -0.01282 -0.07949 D65 0.00678 -0.00003 0.00000 0.00141 0.00141 0.00819 D66 -3.10543 -0.00006 0.00000 0.00268 0.00268 -3.10275 D67 -3.06703 -0.00014 0.00000 0.01255 0.01258 -3.05445 D68 0.10748 -0.00010 0.00000 0.00961 0.00964 0.11713 D69 -0.02597 0.00003 0.00000 -0.00294 -0.00294 -0.02891 D70 -3.13465 0.00007 0.00000 -0.00587 -0.00588 -3.14053 D71 0.01092 0.00003 0.00000 0.00018 0.00018 0.01110 D72 -3.13290 0.00003 0.00000 0.00074 0.00074 -3.13217 D73 3.12279 0.00005 0.00000 -0.00107 -0.00106 3.12174 D74 -0.02103 0.00006 0.00000 -0.00051 -0.00050 -0.02154 D75 -0.00983 -0.00000 0.00000 -0.00024 -0.00025 -0.01007 D76 3.14131 -0.00002 0.00000 -0.00112 -0.00112 3.14019 D77 3.13401 -0.00001 0.00000 -0.00080 -0.00080 3.13321 D78 0.00196 -0.00002 0.00000 -0.00168 -0.00167 0.00028 D79 -0.00926 -0.00001 0.00000 -0.00130 -0.00130 -0.01056 D80 3.14100 -0.00003 0.00000 -0.00000 0.00000 3.14100 D81 3.12280 0.00001 0.00000 -0.00043 -0.00043 3.12237 D82 -0.01013 -0.00002 0.00000 0.00087 0.00087 -0.00926 D83 0.02739 -0.00001 0.00000 0.00290 0.00291 0.03030 D84 3.13584 -0.00006 0.00000 0.00584 0.00585 -3.14150 D85 -3.12284 0.00001 0.00000 0.00161 0.00162 -3.12122 D86 -0.01439 -0.00004 0.00000 0.00455 0.00455 -0.00983 D87 3.07809 0.00052 0.00000 0.02012 0.02011 3.09820 D88 -0.04188 0.00012 0.00000 0.00621 0.00625 -0.03563 D89 0.01980 -0.00015 0.00000 -0.00337 -0.00336 0.01643 D90 -3.10017 -0.00056 0.00000 -0.01727 -0.01723 -3.11740 D91 -3.10487 -0.00023 0.00000 -0.01381 -0.01377 -3.11864 D92 0.04346 -0.00032 0.00000 -0.01985 -0.01982 0.02364 D93 -0.03698 0.00028 0.00000 0.00709 0.00709 -0.02990 D94 3.11135 0.00018 0.00000 0.00105 0.00104 3.11239 D95 0.00494 -0.00008 0.00000 -0.00286 -0.00287 0.00207 D96 -3.13662 -0.00011 0.00000 -0.00569 -0.00570 3.14086 D97 3.12546 0.00030 0.00000 0.01055 0.01059 3.13605 D98 -0.01610 0.00027 0.00000 0.00772 0.00776 -0.00834 D99 -0.01330 0.00020 0.00000 0.00549 0.00550 -0.00781 D100 -3.13938 0.00001 0.00000 -0.00099 -0.00099 -3.14037 D101 3.12825 0.00023 0.00000 0.00835 0.00837 3.13662 D102 0.00218 0.00004 0.00000 0.00187 0.00188 0.00406 D103 -0.00359 -0.00007 0.00000 -0.00181 -0.00182 -0.00541 D104 -3.12536 -0.00015 0.00000 -0.00479 -0.00479 -3.13016 D105 3.12250 0.00011 0.00000 0.00466 0.00466 3.12715 D106 0.00072 0.00003 0.00000 0.00168 0.00168 0.00241 D107 0.02920 -0.00016 0.00000 -0.00451 -0.00451 0.02469 D108 -3.11914 -0.00007 0.00000 0.00153 0.00154 -3.11760 D109 -3.13207 -0.00008 0.00000 -0.00155 -0.00156 -3.13363 D110 0.00277 0.00001 0.00000 0.00449 0.00450 0.00727 Item Value Threshold Converged? Maximum Force 0.005719 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.273470 0.001800 NO RMS Displacement 0.081400 0.001200 NO Predicted change in Energy=-7.493669D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.317208 -0.190718 -0.281001 2 6 0 0.209474 -0.613993 1.069725 3 6 0 1.167038 -0.655136 2.113584 4 6 0 2.336518 0.039455 2.346463 5 6 0 2.650631 -1.697287 -0.479774 6 6 0 1.477464 -1.598856 -0.913627 7 6 0 0.654161 -2.413474 -1.847584 8 8 0 -0.557208 -2.387271 -1.945278 9 8 0 1.438116 -3.223807 -2.587232 10 6 0 0.740246 -4.064395 -3.523360 11 1 0 1.516483 -4.639163 -4.029376 12 1 0 0.047019 -4.729815 -3.002134 13 1 0 0.179904 -3.459817 -4.241386 14 6 0 4.004567 -1.694921 -0.076797 15 8 0 4.835976 -0.875060 -0.452712 16 8 0 4.287145 -2.732620 0.760786 17 6 0 5.660784 -2.826114 1.158149 18 1 0 5.721165 -3.723332 1.775869 19 1 0 6.315935 -2.916209 0.287377 20 1 0 5.964571 -1.946984 1.735074 21 1 0 3.055473 -0.460648 2.997871 22 6 0 2.704955 1.403554 2.006767 23 6 0 1.736589 2.422367 1.898092 24 6 0 2.119038 3.744502 1.701361 25 6 0 3.472668 4.075702 1.595784 26 6 0 4.444981 3.076574 1.700330 27 6 0 4.066790 1.756383 1.921702 28 1 0 4.823027 0.980302 2.002947 29 1 0 5.498416 3.329257 1.618339 30 1 0 3.769414 5.109578 1.440714 31 1 0 1.360732 4.518809 1.628508 32 1 0 0.686619 2.167254 1.998557 33 1 0 1.028811 -1.513299 2.773593 34 1 0 -0.608494 -1.319413 1.216138 35 1 0 -0.577112 -0.483689 -0.826742 36 6 0 0.854963 1.090990 -0.874972 37 6 0 2.196721 1.398474 -1.133094 38 6 0 2.545828 2.608528 -1.735550 39 6 0 1.567696 3.536537 -2.090397 40 6 0 0.225415 3.241025 -1.845672 41 6 0 -0.123804 2.026124 -1.258535 42 1 0 -1.173396 1.794401 -1.091950 43 1 0 -0.552664 3.946996 -2.124776 44 1 0 1.846166 4.476276 -2.560179 45 1 0 3.594631 2.821187 -1.923427 46 1 0 2.983011 0.699520 -0.875937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419588 0.000000 3 C 2.583009 1.417133 0.000000 4 C 3.321771 2.565418 1.379990 0.000000 5 C 2.784623 3.087672 3.164275 3.332050 0.000000 6 C 1.931130 2.551752 3.186061 3.748363 1.254687 7 C 2.740139 3.456381 4.364132 5.141713 2.523831 8 O 2.891240 3.580860 4.737898 5.716790 3.593607 9 O 3.971746 4.657684 5.363695 5.983089 2.870860 10 C 5.069243 5.769179 6.601541 7.337881 4.303044 11 H 5.939464 6.626544 7.330112 7.950676 4.747694 12 H 5.299148 5.791927 6.635362 7.522980 4.726238 13 H 5.137169 6.025569 7.016147 7.765027 4.833294 14 C 3.987599 4.109215 3.732358 3.415060 1.412635 15 O 4.573519 4.877550 4.482784 3.862513 2.335064 16 O 4.827732 4.605587 3.985106 3.742154 2.299801 17 C 6.129460 5.883714 5.081314 4.546903 3.608056 18 H 6.775901 6.367524 5.501631 5.093130 4.315202 19 H 6.613327 6.572757 5.912582 5.367639 3.938115 20 H 6.248340 5.944805 4.982817 4.181209 3.993758 21 H 4.280416 3.441071 2.094272 1.091481 3.713110 22 C 3.671093 3.343048 2.571926 1.453239 3.975053 23 C 3.686638 3.498250 3.137172 2.497843 4.843683 24 C 4.760494 4.800196 4.520293 3.767071 5.886680 25 C 5.628640 5.737457 5.288183 4.259771 6.189595 26 C 5.624889 5.653094 4.984110 3.753292 5.546377 27 C 4.764710 4.606890 3.776348 2.474289 4.438516 28 H 5.185568 4.969664 4.006639 2.680657 4.248846 29 H 6.545428 6.619902 5.906055 4.620666 6.146389 30 H 6.555544 6.750561 6.360585 5.346000 7.160541 31 H 5.187948 5.289923 5.200243 4.640283 6.689435 32 H 3.300436 2.970813 2.865296 2.714910 4.993410 33 H 3.403843 2.093617 1.091403 2.074508 3.639856 34 H 2.091006 1.090012 2.097424 3.434713 3.693346 35 H 1.087875 2.057252 3.423007 4.339602 3.465766 36 C 1.511541 2.665609 3.475316 3.698429 3.339924 37 C 2.604642 3.584911 3.977245 3.738154 3.196341 38 C 3.862413 4.869574 5.231481 4.827709 4.486423 39 C 4.327824 5.390551 5.950135 5.701438 5.582093 40 C 3.772728 4.833317 5.634043 5.681620 5.668710 41 C 2.462610 3.535829 4.497401 4.795419 4.708264 42 H 2.611558 3.519309 4.664046 5.217473 5.214387 43 H 4.612684 5.620348 6.488505 6.603653 6.695152 44 H 5.414166 6.462647 6.973999 6.633322 6.564155 45 H 4.744538 5.676153 5.854528 5.249080 4.836515 46 H 2.872799 3.633651 3.751012 3.352238 2.451959 6 7 8 9 10 6 C 0.000000 7 C 1.487853 0.000000 8 O 2.413667 1.215584 0.000000 9 O 2.333016 1.348445 2.256815 0.000000 10 C 3.665116 2.353970 2.643194 1.438731 0.000000 11 H 4.353490 3.233807 3.703333 2.022165 1.090391 12 H 4.026281 2.658391 2.639990 2.091734 1.093172 13 H 4.027507 2.655191 2.639280 2.091656 1.093187 14 C 2.663788 3.857101 4.977988 3.902108 5.305563 15 O 3.466400 4.669044 5.796634 4.649542 6.031231 16 O 3.461703 4.483752 5.559659 4.423512 5.719093 17 C 4.826861 5.854143 6.963280 5.658354 6.903736 18 H 5.454887 6.365507 7.419566 6.134386 7.280640 19 H 5.156417 6.071779 7.246007 5.670196 6.850428 20 H 5.222159 6.422890 7.501497 6.387598 7.708965 21 H 4.368690 5.749632 6.418572 6.437722 7.802161 22 C 4.364619 5.799265 6.374223 6.642452 8.021275 23 C 4.913567 6.211851 6.570054 7.217097 8.512515 24 C 5.983415 7.256827 7.619640 8.210543 9.496191 25 C 6.517560 7.868301 8.399347 8.655626 9.996646 26 C 6.123609 7.556364 8.256268 8.192633 9.591947 27 C 5.099150 6.575809 7.314695 7.214063 8.636900 28 H 5.133348 6.612394 7.475023 7.085330 8.523975 29 H 6.845817 8.273958 9.058070 8.781544 10.185447 30 H 7.469876 8.781458 9.294479 9.544873 10.861844 31 H 6.625851 7.787105 8.009019 8.816266 10.029862 32 H 4.825955 5.981381 6.151800 7.117425 8.326337 33 H 3.715401 4.722918 5.054407 5.641969 6.800219 34 H 2.994196 3.489650 3.337290 4.720270 5.640644 35 H 2.339322 2.506436 2.207973 3.829976 4.672113 36 C 2.761209 3.642467 3.903599 4.678609 5.796992 37 C 3.090224 4.173839 4.751382 4.904639 6.138211 38 C 4.418036 5.367630 5.884796 5.997376 7.140328 39 C 5.269269 6.024627 6.295060 6.779815 7.778960 40 C 5.085350 5.670730 5.683321 6.619260 7.513245 41 C 3.977877 4.545573 4.487484 5.636205 6.555184 42 H 4.309647 4.649426 4.312104 5.851349 6.625653 43 H 6.028663 6.479880 6.336812 7.456373 8.234685 44 H 6.305101 7.028323 7.298122 7.710935 8.665670 45 H 5.003886 6.004481 6.660802 6.452376 7.623552 46 H 2.747840 4.007289 4.817148 4.550574 5.893532 11 12 13 14 15 11 H 0.000000 12 H 1.795207 0.000000 13 H 1.795062 1.779409 0.000000 14 C 5.521051 5.781900 5.923403 0.000000 15 O 6.162794 6.655284 6.535597 1.226672 0.000000 16 O 5.852959 6.010576 6.513061 1.363163 2.285677 17 C 6.882790 7.241988 7.719884 2.355365 2.661164 18 H 7.226270 7.485871 8.184276 3.239372 3.723276 19 H 6.681143 7.308171 7.645658 2.639430 2.627604 20 H 7.762873 8.074820 8.453941 2.681050 2.684987 21 H 8.319295 7.954662 8.346901 3.446417 3.904927 22 C 8.623335 8.352959 8.310696 3.953577 3.972703 23 C 9.222175 8.832925 8.643873 5.098624 5.099559 24 C 10.173016 9.911114 9.538275 6.025312 5.775996 25 C 10.555470 10.507761 10.084587 6.031628 5.528561 26 C 10.046802 10.119039 9.809143 5.110706 4.517065 27 C 9.100681 9.081491 8.961042 3.988655 3.626842 28 H 8.882598 8.970314 8.959071 3.485976 3.077791 29 H 10.547425 10.771032 10.426623 5.508850 4.733324 30 H 11.403312 11.419666 10.890609 6.975625 6.366986 31 H 10.765888 10.426204 9.975394 6.964795 6.745563 32 H 9.129729 8.543159 8.417694 5.498388 5.699260 33 H 7.502615 6.683481 7.329359 4.124662 5.030994 34 H 6.561378 5.463914 5.915021 4.805520 5.711809 35 H 5.648713 4.811596 4.592407 4.798050 5.440091 36 C 6.574384 6.249749 5.700728 4.279999 4.460059 37 C 6.730842 6.757992 6.109994 3.735394 3.549302 38 C 7.671389 7.854907 6.978655 4.837257 4.361862 39 C 8.402638 8.454366 7.449946 6.112371 5.729385 40 C 8.278452 8.056272 7.116375 6.463317 6.335595 41 C 7.402307 6.979401 6.251815 5.682088 5.802210 42 H 7.566681 6.906781 6.273530 6.325916 6.606604 43 H 9.034987 8.741649 7.738060 7.536167 7.421959 44 H 9.238964 9.390653 8.281574 6.993536 6.482066 45 H 8.025618 8.412300 7.515605 4.896256 4.167276 46 H 6.371531 6.528280 6.040177 2.723151 2.468178 16 17 18 19 20 16 O 0.000000 17 C 1.433012 0.000000 18 H 2.017007 1.090973 0.000000 19 H 2.091365 1.093428 1.794661 0.000000 20 H 2.092897 1.094531 1.793411 1.777267 0.000000 21 H 3.418102 3.970851 4.386833 4.899711 3.502386 22 C 4.600405 5.229452 5.952797 5.886920 4.682416 23 C 5.862823 6.594951 7.325394 7.215622 6.082240 24 C 6.894815 7.484119 8.291526 7.998648 6.868935 25 C 6.907521 7.253581 8.118688 7.660478 6.519335 26 C 5.886798 6.050939 6.919037 6.435088 5.248476 27 C 4.641921 4.911529 5.725862 5.437168 4.165493 28 H 3.951699 3.988023 4.793995 4.511624 3.153392 29 H 6.240907 6.174685 7.057864 6.437829 5.298080 30 H 7.888626 8.162863 9.052179 8.498718 7.395974 31 H 7.867659 8.524059 9.325662 9.035052 7.938083 32 H 6.205210 7.098051 7.752112 7.775535 6.697250 33 H 4.019313 5.078220 5.281845 6.008586 5.062444 34 H 5.115837 6.448051 6.793873 7.166594 6.623317 35 H 5.589180 6.952561 7.545672 7.394087 7.176194 36 C 5.392177 6.524815 7.340612 6.872476 6.492282 37 C 5.002259 5.924245 6.864158 6.132060 5.797860 38 C 6.147499 6.900129 7.906028 6.987751 6.669762 39 C 7.404524 8.233453 9.214391 8.356884 8.002234 40 C 7.679564 8.681956 9.582332 8.919409 8.524969 41 C 6.795570 7.927549 8.742283 8.263579 7.862289 42 H 7.331035 8.550915 9.284651 8.954467 8.540528 43 H 8.738850 9.760101 10.649408 10.004985 9.597490 44 H 8.303937 9.038926 10.052387 9.095947 8.756068 45 H 6.207202 6.757005 7.812661 6.723903 6.460395 46 H 4.019852 4.872174 5.838766 5.053235 4.765613 21 22 23 24 25 21 H 0.000000 22 C 2.140187 0.000000 23 C 3.355703 1.409796 0.000000 24 C 4.499015 2.432408 1.390328 0.000000 25 C 4.766380 2.810457 2.416377 1.397553 0.000000 26 C 4.015755 2.433227 2.793293 2.419946 1.398063 27 C 2.663856 1.409368 2.423619 2.791935 2.416287 28 H 2.488063 2.159951 3.408320 3.878571 3.401581 29 H 4.715343 3.415059 3.879697 3.405806 2.159014 30 H 5.827681 3.897192 3.400394 2.157570 1.086740 31 H 5.435282 3.413917 2.146861 1.086226 2.158168 32 H 3.676407 2.158005 1.085179 2.151247 3.400952 33 H 2.294718 3.450436 4.093521 5.475650 6.212616 34 H 4.163737 4.361031 4.468265 5.772184 6.775491 35 H 5.274834 4.728892 4.606852 5.615882 6.561813 36 C 4.716857 3.438690 3.199955 3.908516 4.676058 37 C 4.610712 3.180732 3.232362 3.680219 4.030181 38 C 5.664349 3.934745 3.727315 3.644851 3.756250 39 C 6.639386 4.757071 4.144628 3.837272 4.184202 40 C 6.720976 4.936163 4.119419 4.052251 4.804680 41 C 5.865904 4.364821 3.685425 4.091961 5.028172 42 H 6.300414 4.979600 4.219325 4.737679 5.832166 43 H 7.660777 5.843871 4.873258 4.671009 5.482922 44 H 7.531770 5.571008 4.909860 4.332513 4.480847 45 H 5.939723 4.271725 4.267949 4.021066 3.738118 46 H 4.044457 2.980430 3.495284 4.081768 4.212811 26 27 28 29 30 26 C 0.000000 27 C 1.391021 0.000000 28 H 2.151477 1.086646 0.000000 29 H 1.086414 2.148375 2.474199 0.000000 30 H 2.157984 3.400543 4.298503 2.488080 0.000000 31 H 3.405553 3.878106 4.964748 4.305295 2.487172 32 H 3.878285 3.405918 4.303342 4.964696 4.297917 33 H 5.821430 4.543771 4.605216 6.690465 7.290402 34 H 6.715412 5.640622 5.950562 7.685457 7.781288 35 H 6.654546 5.842746 6.269921 7.578193 7.437625 36 C 4.843857 4.310448 4.903081 5.726088 5.477725 37 C 3.987353 3.599588 4.111826 4.711634 4.782273 38 C 3.953621 4.051538 4.670452 4.526123 4.223868 39 C 4.781208 5.050876 5.821253 5.408164 4.448681 40 C 5.514155 5.581525 6.407868 6.309651 5.181867 41 C 5.543656 5.267612 6.016822 6.448558 5.652501 42 H 6.403668 6.045088 6.796929 7.363051 6.468087 43 H 6.353387 6.520132 7.398475 7.141994 5.722296 44 H 5.183140 5.693526 6.473458 5.666973 4.484093 45 H 3.730943 4.017680 4.507131 4.052979 4.072434 46 H 3.798012 3.180931 3.428189 4.411824 5.043205 31 32 33 34 35 31 H 0.000000 32 H 2.474101 0.000000 33 H 6.148798 3.776804 0.000000 34 H 6.175171 3.800835 2.268044 0.000000 35 H 5.899871 4.075147 4.074494 2.207438 0.000000 36 C 4.274711 3.073085 4.486042 3.510626 2.129032 37 C 4.249919 3.560711 5.010453 4.557964 3.366086 38 C 4.046049 4.194631 6.294693 5.838744 4.487815 39 C 3.852006 4.401225 7.032044 6.264921 4.728555 40 C 3.871899 4.017933 6.677323 5.555869 3.944079 41 C 4.092962 3.359367 5.487631 4.189457 2.586715 42 H 4.609240 3.626280 5.543737 3.916916 2.369723 43 H 4.251494 4.658882 7.503993 6.236978 4.616975 44 H 4.216936 5.240058 8.061774 7.340023 5.786046 45 H 4.526419 4.926066 6.887177 6.683390 5.434001 46 H 4.846752 3.961108 4.694096 4.620798 3.751916 36 37 38 39 40 36 C 0.000000 37 C 1.400531 0.000000 38 C 2.429514 1.396087 0.000000 39 C 2.822400 2.425575 1.394223 0.000000 40 C 2.441564 2.790843 2.407591 1.396043 0.000000 41 C 1.406975 2.407179 2.773746 2.415474 1.393796 42 H 2.157802 3.393544 3.861302 3.397870 2.148834 43 H 3.420555 3.877824 3.397594 2.159997 1.087061 44 H 3.909292 3.410619 2.158245 1.086899 2.159444 45 H 3.405675 2.145436 1.086513 2.155938 3.396164 46 H 2.163755 1.083014 2.138779 3.395098 3.873495 41 42 43 44 45 41 C 0.000000 42 H 1.087700 0.000000 43 H 2.150359 2.466922 0.000000 44 H 3.402690 4.297197 2.494815 0.000000 45 H 3.860177 4.947700 4.302098 2.490362 0.000000 46 H 3.399788 4.303620 4.960514 4.288703 2.443929 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.610494 1.352732 1.124068 2 6 0 -0.484733 0.544972 2.284645 3 6 0 0.036774 -0.760966 2.460206 4 6 0 0.942951 -1.517021 1.744946 5 6 0 -1.684864 -0.852913 -0.193121 6 6 0 -1.950669 0.305207 0.209799 7 6 0 -3.184285 1.137010 0.208958 8 8 0 -3.390559 2.114814 0.901052 9 8 0 -4.083565 0.650562 -0.670229 10 6 0 -5.321710 1.379291 -0.747019 11 1 0 -5.917420 0.857805 -1.496775 12 1 0 -5.831867 1.376253 0.219809 13 1 0 -5.142122 2.414061 -1.050429 14 6 0 -1.311027 -2.093943 -0.754930 15 8 0 -0.582214 -2.217813 -1.733814 16 8 0 -1.880877 -3.142277 -0.095777 17 6 0 -1.593060 -4.430196 -0.654301 18 1 0 -2.156434 -5.139766 -0.046565 19 1 0 -1.910572 -4.484654 -1.699195 20 1 0 -0.522484 -4.651838 -0.601953 21 1 0 0.857281 -2.597187 1.876225 22 6 0 2.106199 -1.111805 0.973870 23 6 0 2.834525 0.051403 1.296377 24 6 0 4.017684 0.352962 0.631390 25 6 0 4.491418 -0.491094 -0.376728 26 6 0 3.779964 -1.647840 -0.708917 27 6 0 2.608852 -1.965300 -0.028729 28 1 0 2.056395 -2.864578 -0.287357 29 1 0 4.144108 -2.306655 -1.492279 30 1 0 5.415771 -0.252861 -0.896171 31 1 0 4.571478 1.248590 0.897941 32 1 0 2.475929 0.696669 2.091773 33 1 0 -0.506151 -1.329209 3.217499 34 1 0 -1.197113 0.825314 3.060563 35 1 0 -1.230784 2.217892 1.348145 36 6 0 0.405681 1.738150 0.073545 37 6 0 0.796530 0.977324 -1.035449 38 6 0 1.714508 1.483661 -1.957401 39 6 0 2.262914 2.754876 -1.792707 40 6 0 1.877617 3.527758 -0.695832 41 6 0 0.949251 3.028061 0.215817 42 1 0 0.637718 3.645648 1.055236 43 1 0 2.285855 4.525466 -0.555747 44 1 0 2.976245 3.143587 -2.514796 45 1 0 2.000320 0.871275 -2.808169 46 1 0 0.387399 -0.012088 -1.198528 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2706961 0.1799882 0.1361141 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2298.9187754484 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.69D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999971 0.004646 -0.002389 -0.005513 Ang= 0.87 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12302005 A.U. after 14 cycles NFock= 14 Conv=0.64D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.000217305 0.000972436 0.002444470 2 6 0.000706065 0.000868922 -0.002554738 3 6 0.003999306 -0.000083313 0.002214531 4 6 -0.003543029 -0.001925625 -0.002902661 5 6 0.005416491 0.000303800 -0.000886078 6 6 -0.005305006 -0.002033341 -0.002946456 7 6 -0.001327897 -0.000163717 -0.000192940 8 8 0.000234312 0.000059646 0.000362093 9 8 0.000549658 0.000109388 -0.000035634 10 6 -0.000265560 0.000473864 0.000630991 11 1 0.000171918 0.000261964 0.000252867 12 1 -0.000008461 -0.000001906 0.000209100 13 1 0.000033158 0.000244914 0.000049420 14 6 -0.000602693 -0.000882707 0.001169558 15 8 0.000908022 -0.000217062 0.001201680 16 8 0.000988412 0.000638066 -0.000171370 17 6 0.000010531 -0.000239553 0.000242579 18 1 0.000221706 0.000059135 0.000013879 19 1 -0.000035272 -0.000033182 -0.000141334 20 1 -0.000082457 0.000079345 0.000090452 21 1 -0.001324156 -0.000384591 -0.000076450 22 6 -0.000225180 0.000801850 0.001252598 23 6 -0.000120501 0.000320990 -0.000211691 24 6 0.000024502 -0.000065256 -0.000106258 25 6 0.000194519 -0.000117123 -0.000128347 26 6 0.000044598 0.000210080 -0.000069604 27 6 0.000384057 0.000444052 -0.000003667 28 1 -0.000023530 0.000074305 -0.000023033 29 1 0.000071273 0.000109882 0.000015098 30 1 0.000032268 -0.000020740 0.000048643 31 1 0.000052894 0.000021863 0.000025367 32 1 0.000171680 -0.000065116 0.000066154 33 1 -0.000364634 0.000072747 0.000130292 34 1 0.000252442 0.000407218 -0.000041143 35 1 -0.000570792 0.000102842 0.000062992 36 6 -0.000328032 -0.000227230 0.000369831 37 6 0.000261181 0.000099696 0.000543708 38 6 -0.000025123 -0.000461810 0.000078487 39 6 -0.000323858 -0.000016452 0.000099980 40 6 0.000040169 0.000005288 -0.000038401 41 6 -0.000085105 -0.000238040 -0.000320186 42 1 -0.000044592 0.000117310 0.000100110 43 1 -0.000012023 0.000022172 -0.000025391 44 1 -0.000034389 0.000033180 -0.000068614 45 1 -0.000041246 -0.000145572 -0.000049128 46 1 0.000141676 0.000407382 -0.000681758 ------------------------------------------------------------------- Cartesian Forces: Max 0.005416491 RMS 0.001038240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006361920 RMS 0.000724383 Search for a saddle point. Step number 58 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01556 -0.00061 0.00123 0.00494 0.01083 Eigenvalues --- 0.01193 0.01206 0.01386 0.01557 0.01670 Eigenvalues --- 0.01772 0.01868 0.01933 0.02006 0.02109 Eigenvalues --- 0.02121 0.02125 0.02132 0.02139 0.02150 Eigenvalues --- 0.02151 0.02153 0.02158 0.02163 0.02166 Eigenvalues --- 0.02179 0.02203 0.02272 0.02303 0.02403 Eigenvalues --- 0.02517 0.02733 0.03160 0.04135 0.04498 Eigenvalues --- 0.05230 0.05668 0.06085 0.06663 0.06907 Eigenvalues --- 0.07288 0.07882 0.08390 0.09864 0.10164 Eigenvalues --- 0.10173 0.10637 0.10644 0.13878 0.15618 Eigenvalues --- 0.15966 0.15995 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16001 0.16002 0.16004 0.16005 Eigenvalues --- 0.16011 0.16014 0.16021 0.16028 0.16057 Eigenvalues --- 0.16063 0.16137 0.18385 0.20825 0.22001 Eigenvalues --- 0.22010 0.22029 0.22036 0.22536 0.23523 Eigenvalues --- 0.23835 0.24830 0.24955 0.25044 0.25091 Eigenvalues --- 0.25219 0.26048 0.28936 0.29912 0.31608 Eigenvalues --- 0.32393 0.33138 0.34422 0.34436 0.34444 Eigenvalues --- 0.34453 0.34457 0.34496 0.34754 0.34759 Eigenvalues --- 0.34778 0.34780 0.34892 0.35066 0.35149 Eigenvalues --- 0.35153 0.35175 0.35180 0.35183 0.35188 Eigenvalues --- 0.35215 0.35469 0.36018 0.36507 0.37939 Eigenvalues --- 0.38317 0.39828 0.40119 0.41603 0.41774 Eigenvalues --- 0.42033 0.42173 0.45077 0.45344 0.45734 Eigenvalues --- 0.45939 0.46396 0.46415 0.46470 0.46741 Eigenvalues --- 0.47826 0.54781 0.55244 0.62083 0.64995 Eigenvalues --- 0.96871 0.97842 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D14 D5 1 -0.61549 -0.44468 0.25160 0.22730 -0.21441 D6 D25 A24 D15 D52 1 -0.16676 0.14412 -0.13556 0.12357 0.11548 RFO step: Lambda0=9.601839978D-05 Lambda=-7.50037310D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01916140 RMS(Int)= 0.03602969 Iteration 2 RMS(Cart)= 0.01531527 RMS(Int)= 0.01757435 Iteration 3 RMS(Cart)= 0.01110497 RMS(Int)= 0.00292185 Iteration 4 RMS(Cart)= 0.00452674 RMS(Int)= 0.00150069 Iteration 5 RMS(Cart)= 0.00036130 RMS(Int)= 0.00149373 Iteration 6 RMS(Cart)= 0.00000317 RMS(Int)= 0.00149373 Iteration 7 RMS(Cart)= 0.00000002 RMS(Int)= 0.00149373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68263 -0.00227 0.00000 -0.00320 -0.00472 2.67791 R2 3.64931 0.00132 0.00000 -0.03204 -0.03302 3.61629 R3 2.05579 0.00041 0.00000 0.00225 0.00225 2.05804 R4 2.85640 -0.00051 0.00000 0.00037 0.00037 2.85677 R5 2.67799 0.00030 0.00000 -0.00630 -0.00841 2.66958 R6 2.05982 -0.00046 0.00000 -0.00209 -0.00209 2.05774 R7 2.60780 -0.00380 0.00000 -0.01119 -0.01293 2.59487 R8 2.06245 0.00007 0.00000 0.00034 0.00034 2.06279 R9 6.29666 -0.00014 0.00000 -0.10207 -0.09978 6.19688 R10 2.06260 -0.00074 0.00000 -0.00246 -0.00246 2.06015 R11 2.74622 0.00156 0.00000 0.00682 0.00682 2.75305 R12 2.37101 0.00636 0.00000 0.01740 0.01891 2.38993 R13 2.66949 0.00204 0.00000 0.00563 0.00563 2.67512 R14 2.81163 -0.00100 0.00000 -0.00457 -0.00457 2.80707 R15 2.29712 -0.00026 0.00000 -0.00019 -0.00019 2.29693 R16 2.54819 -0.00098 0.00000 -0.00254 -0.00254 2.54565 R17 2.71881 -0.00128 0.00000 -0.00320 -0.00320 2.71560 R18 2.06054 -0.00013 0.00000 -0.00045 -0.00045 2.06009 R19 2.06580 0.00011 0.00000 0.00026 0.00026 2.06605 R20 2.06582 0.00009 0.00000 0.00002 0.00002 2.06584 R21 2.31808 0.00010 0.00000 0.00009 0.00009 2.31816 R22 2.57601 -0.00014 0.00000 0.00075 0.00075 2.57676 R23 2.70800 0.00018 0.00000 0.00087 0.00087 2.70887 R24 2.06164 -0.00003 0.00000 -0.00007 -0.00007 2.06157 R25 2.06628 0.00009 0.00000 0.00018 0.00018 2.06646 R26 2.06836 0.00009 0.00000 0.00040 0.00040 2.06877 R27 2.66413 0.00015 0.00000 0.00051 0.00051 2.66463 R28 2.66332 0.00079 0.00000 0.00266 0.00266 2.66598 R29 2.62734 0.00014 0.00000 0.00036 0.00036 2.62770 R30 2.05069 -0.00014 0.00000 -0.00050 -0.00050 2.05019 R31 2.64099 0.00008 0.00000 0.00012 0.00012 2.64111 R32 2.05267 -0.00002 0.00000 -0.00009 -0.00009 2.05258 R33 2.64196 -0.00032 0.00000 -0.00092 -0.00092 2.64103 R34 2.05364 -0.00002 0.00000 -0.00005 -0.00005 2.05359 R35 2.62865 0.00014 0.00000 0.00048 0.00048 2.62913 R36 2.05302 0.00009 0.00000 0.00034 0.00034 2.05336 R37 2.05346 -0.00007 0.00000 -0.00058 -0.00058 2.05288 R38 2.64662 0.00027 0.00000 0.00014 0.00014 2.64676 R39 2.65880 0.00013 0.00000 0.00005 0.00005 2.65884 R40 2.63822 -0.00040 0.00000 -0.00107 -0.00107 2.63715 R41 2.04660 -0.00032 0.00000 -0.00040 -0.00040 2.04620 R42 2.63470 0.00021 0.00000 0.00052 0.00052 2.63522 R43 2.05321 -0.00006 0.00000 -0.00025 -0.00025 2.05297 R44 2.63814 -0.00030 0.00000 -0.00093 -0.00093 2.63720 R45 2.05394 0.00005 0.00000 0.00013 0.00013 2.05407 R46 2.63389 -0.00019 0.00000 -0.00036 -0.00036 2.63353 R47 2.05425 0.00003 0.00000 0.00011 0.00011 2.05436 R48 2.05545 0.00003 0.00000 -0.00012 -0.00012 2.05533 A1 1.71114 -0.00053 0.00000 -0.00160 -0.00224 1.70890 A2 1.91202 -0.00006 0.00000 -0.00897 -0.00964 1.90237 A3 2.28329 0.00050 0.00000 -0.00159 -0.00079 2.28250 A4 1.70440 -0.00000 0.00000 0.01160 0.01185 1.71625 A5 1.85024 0.00063 0.00000 0.01367 0.01373 1.86398 A6 1.90043 -0.00056 0.00000 -0.00452 -0.00475 1.89568 A7 2.28928 0.00169 0.00000 -0.00229 -0.00303 2.28626 A8 1.95813 -0.00084 0.00000 -0.00119 -0.00069 1.95744 A9 1.97070 -0.00065 0.00000 0.00194 0.00215 1.97285 A10 2.32173 -0.00040 0.00000 -0.01150 -0.01292 2.30881 A11 1.96351 0.00001 0.00000 0.00356 0.00441 1.96792 A12 1.98345 0.00046 0.00000 0.00778 0.00839 1.99185 A13 1.23916 0.00037 0.00000 0.02173 0.02340 1.26256 A14 2.01342 -0.00108 0.00000 -0.02164 -0.02172 1.99170 A15 2.27557 0.00086 0.00000 0.01951 0.01900 2.29457 A16 1.77757 -0.00054 0.00000 -0.00883 -0.00958 1.76798 A17 1.84116 0.00050 0.00000 0.00598 0.00502 1.84619 A18 1.98514 0.00014 0.00000 -0.00094 -0.00065 1.98449 A19 1.73580 -0.00082 0.00000 0.00142 -0.00479 1.73101 A20 1.41772 0.00062 0.00000 0.03041 0.01109 1.42881 A21 3.03844 0.00190 0.00000 0.06921 0.06545 3.10389 A22 2.10100 -0.00098 0.00000 -0.00884 -0.00402 2.09698 A23 1.84669 -0.00077 0.00000 0.00343 0.00095 1.84764 A24 2.33436 0.00173 0.00000 0.00490 0.00252 2.33689 A25 2.20195 0.00006 0.00000 -0.00644 -0.00645 2.19550 A26 1.93011 -0.00080 0.00000 -0.00237 -0.00238 1.92773 A27 2.15104 0.00073 0.00000 0.00869 0.00868 2.15972 A28 2.01086 -0.00177 0.00000 -0.00578 -0.00578 2.00509 A29 1.83860 -0.00050 0.00000 -0.00391 -0.00391 1.83469 A30 1.93157 -0.00011 0.00000 -0.00121 -0.00122 1.93036 A31 1.93144 -0.00023 0.00000 -0.00156 -0.00157 1.92988 A32 1.93034 0.00028 0.00000 0.00196 0.00196 1.93230 A33 1.93008 0.00028 0.00000 0.00227 0.00227 1.93236 A34 1.90156 0.00025 0.00000 0.00228 0.00228 1.90384 A35 2.16918 0.00109 0.00000 0.00930 0.00925 2.17844 A36 1.95270 0.00107 0.00000 0.00150 0.00146 1.95416 A37 2.16106 -0.00215 0.00000 -0.01044 -0.01049 2.15057 A38 2.00287 -0.00010 0.00000 -0.00172 -0.00172 2.00115 A39 1.83767 0.00040 0.00000 0.00321 0.00322 1.84088 A40 1.93788 -0.00020 0.00000 -0.00136 -0.00136 1.93652 A41 1.93886 -0.00018 0.00000 -0.00190 -0.00190 1.93695 A42 1.92835 -0.00006 0.00000 -0.00005 -0.00005 1.92830 A43 1.92490 -0.00008 0.00000 -0.00045 -0.00045 1.92444 A44 1.89615 0.00011 0.00000 0.00057 0.00057 1.89672 A45 2.12024 0.00037 0.00000 0.00167 0.00166 2.12190 A46 2.08757 0.00014 0.00000 0.00136 0.00136 2.08893 A47 2.06934 -0.00050 0.00000 -0.00248 -0.00249 2.06685 A48 2.10503 0.00008 0.00000 0.00067 0.00067 2.10570 A49 2.08010 -0.00016 0.00000 -0.00130 -0.00130 2.07880 A50 2.09764 0.00008 0.00000 0.00053 0.00053 2.09818 A51 2.09727 0.00019 0.00000 0.00084 0.00084 2.09811 A52 2.08901 -0.00004 0.00000 0.00002 0.00002 2.08903 A53 2.09690 -0.00014 0.00000 -0.00086 -0.00085 2.09605 A54 2.09278 0.00003 0.00000 -0.00033 -0.00034 2.09244 A55 2.09522 0.00002 0.00000 0.00032 0.00032 2.09554 A56 2.09515 -0.00005 0.00000 -0.00002 -0.00003 2.09512 A57 2.09564 -0.00009 0.00000 -0.00035 -0.00035 2.09529 A58 2.09728 -0.00004 0.00000 -0.00041 -0.00041 2.09687 A59 2.09022 0.00014 0.00000 0.00074 0.00074 2.09096 A60 2.10588 0.00030 0.00000 0.00153 0.00153 2.10741 A61 2.08192 -0.00011 0.00000 -0.00042 -0.00042 2.08150 A62 2.09500 -0.00019 0.00000 -0.00121 -0.00121 2.09379 A63 2.21358 0.00111 0.00000 0.00088 0.00087 2.21445 A64 2.00779 -0.00110 0.00000 -0.00099 -0.00100 2.00679 A65 2.06042 -0.00002 0.00000 -0.00012 -0.00012 2.06030 A66 2.10527 -0.00024 0.00000 -0.00033 -0.00036 2.10492 A67 2.10610 0.00073 0.00000 0.00347 0.00343 2.10953 A68 2.07179 -0.00050 0.00000 -0.00325 -0.00329 2.06850 A69 2.10751 0.00020 0.00000 0.00033 0.00033 2.10784 A70 2.07790 -0.00020 0.00000 -0.00060 -0.00061 2.07729 A71 2.09777 0.00000 0.00000 0.00029 0.00028 2.09806 A72 2.08178 0.00005 0.00000 0.00021 0.00021 2.08198 A73 2.10105 0.00002 0.00000 0.00018 0.00018 2.10123 A74 2.10032 -0.00007 0.00000 -0.00039 -0.00039 2.09993 A75 2.09354 -0.00013 0.00000 -0.00053 -0.00053 2.09301 A76 2.10101 0.00005 0.00000 0.00000 0.00000 2.10102 A77 2.08851 0.00008 0.00000 0.00049 0.00050 2.08901 A78 2.11750 0.00014 0.00000 0.00056 0.00056 2.11806 A79 2.08052 0.00001 0.00000 0.00022 0.00022 2.08074 A80 2.08517 -0.00015 0.00000 -0.00078 -0.00078 2.08438 D1 1.18873 0.00068 0.00000 -0.01436 -0.01450 1.17423 D2 -1.53821 0.00033 0.00000 -0.01017 -0.01039 -1.54860 D3 2.95367 0.00046 0.00000 -0.00435 -0.00461 2.94906 D4 0.22673 0.00011 0.00000 -0.00015 -0.00050 0.22623 D5 -0.89434 -0.00000 0.00000 -0.03174 -0.03183 -0.92616 D6 2.66191 -0.00035 0.00000 -0.02755 -0.02772 2.63419 D7 -1.14584 0.00041 0.00000 -0.03026 -0.03148 -1.17732 D8 1.95140 0.00014 0.00000 -0.04007 -0.04105 1.91036 D9 -3.08488 0.00058 0.00000 -0.02306 -0.02350 -3.10839 D10 0.01236 0.00030 0.00000 -0.03287 -0.03307 -0.02071 D11 1.23949 0.00101 0.00000 -0.02603 -0.02659 1.21290 D12 -1.94646 0.00074 0.00000 -0.03584 -0.03615 -1.98261 D13 1.44112 0.00043 0.00000 0.03448 0.03441 1.47553 D14 -1.75874 0.00019 0.00000 0.02950 0.02943 -1.72932 D15 -0.58551 0.00017 0.00000 0.02302 0.02318 -0.56233 D16 2.49782 -0.00007 0.00000 0.01804 0.01819 2.51601 D17 -2.40345 0.00012 0.00000 0.00589 0.00581 -2.39764 D18 0.67987 -0.00012 0.00000 0.00091 0.00083 0.68070 D19 0.41799 0.00026 0.00000 0.00119 0.00080 0.41880 D20 -2.52532 -0.00031 0.00000 0.00098 0.00026 -2.52506 D21 -3.14056 0.00058 0.00000 -0.00361 -0.00387 3.13876 D22 0.19932 0.00001 0.00000 -0.00382 -0.00441 0.19491 D23 -1.08328 -0.00074 0.00000 0.00901 0.00764 -1.07564 D24 -2.73122 -0.00062 0.00000 0.00272 0.00195 -2.72926 D25 0.56555 0.00000 0.00000 0.02953 0.02924 0.59479 D26 1.85832 -0.00020 0.00000 0.00883 0.00780 1.86612 D27 0.21038 -0.00008 0.00000 0.00255 0.00212 0.21250 D28 -2.77604 0.00054 0.00000 0.02935 0.02941 -2.74663 D29 0.62239 -0.00047 0.00000 -0.02394 -0.02190 0.60049 D30 -2.62297 0.00146 0.00000 0.05062 0.04849 -2.57449 D31 2.59449 -0.00143 0.00000 -0.04260 -0.04026 2.55423 D32 -0.65087 0.00050 0.00000 0.03197 0.03013 -0.62074 D33 -1.61154 -0.00131 0.00000 -0.04512 -0.04318 -1.65472 D34 1.42628 0.00062 0.00000 0.02945 0.02721 1.45349 D35 0.50133 -0.00067 0.00000 -0.02522 -0.02615 0.47518 D36 -2.75981 -0.00058 0.00000 -0.01997 -0.02089 -2.78070 D37 1.86278 0.00031 0.00000 0.01024 0.01135 1.87413 D38 -1.39836 0.00040 0.00000 0.01548 0.01661 -1.38175 D39 -2.48710 0.00004 0.00000 0.00276 0.00256 -2.48454 D40 0.53495 0.00012 0.00000 0.00801 0.00782 0.54277 D41 0.35598 0.00055 0.00000 0.03264 0.03227 0.38825 D42 -2.72652 0.00102 0.00000 0.04594 0.04518 -2.68135 D43 -1.32238 0.00024 0.00000 -0.36259 -0.36220 -1.68458 D44 1.87830 0.00072 0.00000 -0.34929 -0.34930 1.52901 D45 -1.64600 0.00054 0.00000 0.01564 0.01511 -1.63089 D46 1.51841 0.00007 0.00000 -0.00131 -0.00191 1.51650 D47 0.04881 0.00047 0.00000 0.39755 0.39816 0.44696 D48 -3.06996 -0.00001 0.00000 0.38060 0.38113 -2.68883 D49 -0.26905 0.00003 0.00000 -0.05106 -0.05130 -0.32036 D50 2.88566 0.00016 0.00000 -0.04151 -0.04178 2.84388 D51 2.81956 -0.00042 0.00000 -0.06331 -0.06304 2.75653 D52 -0.30890 -0.00028 0.00000 -0.05375 -0.05352 -0.36242 D53 3.13642 -0.00016 0.00000 -0.01509 -0.01513 3.12130 D54 0.00750 -0.00003 0.00000 -0.00574 -0.00570 0.00180 D55 3.13762 -0.00005 0.00000 -0.00626 -0.00626 3.13135 D56 -1.05868 -0.00006 0.00000 -0.00687 -0.00687 -1.06555 D57 1.05110 0.00003 0.00000 -0.00585 -0.00585 1.04525 D58 3.09256 0.00036 0.00000 0.01715 0.01708 3.10964 D59 -0.02633 -0.00017 0.00000 -0.00000 0.00007 -0.02626 D60 -3.09470 0.00002 0.00000 -0.00011 -0.00011 -3.09481 D61 -1.00739 0.00008 0.00000 0.00102 0.00102 -1.00637 D62 1.10480 -0.00003 0.00000 -0.00048 -0.00047 1.10432 D63 3.03146 0.00015 0.00000 0.00860 0.00860 3.04006 D64 -0.07949 0.00013 0.00000 0.01205 0.01204 -0.06744 D65 0.00819 0.00002 0.00000 0.00316 0.00316 0.01135 D66 -3.10275 0.00000 0.00000 0.00660 0.00660 -3.09615 D67 -3.05445 -0.00015 0.00000 -0.01062 -0.01061 -3.06506 D68 0.11713 -0.00011 0.00000 -0.00690 -0.00689 0.11023 D69 -0.02891 -0.00001 0.00000 -0.00525 -0.00525 -0.03416 D70 -3.14053 0.00003 0.00000 -0.00153 -0.00153 3.14113 D71 0.01110 -0.00002 0.00000 0.00158 0.00158 0.01268 D72 -3.13217 0.00001 0.00000 0.00253 0.00253 -3.12964 D73 3.12174 -0.00000 0.00000 -0.00193 -0.00193 3.11980 D74 -0.02154 0.00002 0.00000 -0.00098 -0.00099 -0.02252 D75 -0.01007 -0.00001 0.00000 -0.00435 -0.00436 -0.01443 D76 3.14019 0.00003 0.00000 0.00067 0.00067 3.14086 D77 3.13321 -0.00004 0.00000 -0.00530 -0.00531 3.12790 D78 0.00028 0.00001 0.00000 -0.00028 -0.00028 0.00000 D79 -0.01056 0.00003 0.00000 0.00229 0.00229 -0.00827 D80 3.14100 0.00002 0.00000 0.00422 0.00422 -3.13797 D81 3.12237 -0.00002 0.00000 -0.00273 -0.00273 3.11963 D82 -0.00926 -0.00002 0.00000 -0.00080 -0.00080 -0.01007 D83 0.03030 -0.00002 0.00000 0.00258 0.00259 0.03288 D84 -3.14150 -0.00005 0.00000 -0.00115 -0.00115 3.14054 D85 -3.12122 -0.00001 0.00000 0.00066 0.00066 -3.12056 D86 -0.00983 -0.00005 0.00000 -0.00307 -0.00307 -0.01291 D87 3.09820 -0.00033 0.00000 -0.01399 -0.01399 3.08421 D88 -0.03563 0.00003 0.00000 0.00208 0.00210 -0.03353 D89 0.01643 -0.00005 0.00000 -0.00885 -0.00885 0.00758 D90 -3.11740 0.00031 0.00000 0.00722 0.00724 -3.11015 D91 -3.11864 0.00015 0.00000 0.01103 0.01104 -3.10760 D92 0.02364 0.00019 0.00000 0.01247 0.01247 0.03611 D93 -0.02990 -0.00002 0.00000 0.00656 0.00656 -0.02333 D94 3.11239 0.00002 0.00000 0.00799 0.00799 3.12038 D95 0.00207 0.00009 0.00000 0.00512 0.00512 0.00719 D96 3.14086 0.00017 0.00000 0.00935 0.00934 -3.13298 D97 3.13605 -0.00025 0.00000 -0.01060 -0.01057 3.12548 D98 -0.00834 -0.00018 0.00000 -0.00637 -0.00635 -0.01469 D99 -0.00781 -0.00006 0.00000 0.00118 0.00118 -0.00662 D100 -3.14037 0.00002 0.00000 0.00144 0.00144 -3.13892 D101 3.13662 -0.00014 0.00000 -0.00309 -0.00308 3.13354 D102 0.00406 -0.00006 0.00000 -0.00283 -0.00282 0.00124 D103 -0.00541 -0.00001 0.00000 -0.00348 -0.00348 -0.00889 D104 -3.13016 0.00004 0.00000 -0.00147 -0.00147 -3.13163 D105 3.12715 -0.00009 0.00000 -0.00374 -0.00374 3.12341 D106 0.00241 -0.00004 0.00000 -0.00173 -0.00173 0.00068 D107 0.02469 0.00005 0.00000 -0.00045 -0.00045 0.02424 D108 -3.11760 0.00001 0.00000 -0.00188 -0.00188 -3.11948 D109 -3.13363 0.00001 0.00000 -0.00245 -0.00245 -3.13608 D110 0.00727 -0.00004 0.00000 -0.00388 -0.00388 0.00339 Item Value Threshold Converged? Maximum Force 0.006362 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.175557 0.001800 NO RMS Displacement 0.049519 0.001200 NO Predicted change in Energy=-4.349545D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332896 -0.184369 -0.313053 2 6 0 0.217483 -0.613302 1.032619 3 6 0 1.170834 -0.664721 2.073844 4 6 0 2.335578 0.028073 2.295081 5 6 0 2.686465 -1.638899 -0.506982 6 6 0 1.497457 -1.570788 -0.932513 7 6 0 0.674329 -2.421772 -1.829621 8 8 0 -0.540305 -2.453090 -1.862532 9 8 0 1.463931 -3.193317 -2.601585 10 6 0 0.762150 -4.077129 -3.491220 11 1 0 1.541639 -4.608592 -4.037458 12 1 0 0.139920 -4.776766 -2.926721 13 1 0 0.128556 -3.508424 -4.176939 14 6 0 4.033380 -1.688761 -0.074208 15 8 0 4.902917 -0.885930 -0.397021 16 8 0 4.265283 -2.749913 0.750096 17 6 0 5.623281 -2.879551 1.190417 18 1 0 5.648824 -3.789750 1.791272 19 1 0 6.304134 -2.963925 0.338879 20 1 0 5.923267 -2.017606 1.795002 21 1 0 3.045337 -0.488716 2.941353 22 6 0 2.714310 1.401187 1.989245 23 6 0 1.753392 2.428964 1.896562 24 6 0 2.144951 3.751898 1.723178 25 6 0 3.500607 4.076791 1.623333 26 6 0 4.466443 3.070853 1.715340 27 6 0 4.079407 1.749628 1.915862 28 1 0 4.831279 0.968687 1.986189 29 1 0 5.521693 3.319244 1.641652 30 1 0 3.803912 5.111400 1.487174 31 1 0 1.392052 4.532623 1.664899 32 1 0 0.702200 2.179010 1.994340 33 1 0 1.030825 -1.523935 2.732406 34 1 0 -0.602538 -1.316330 1.170603 35 1 0 -0.564225 -0.477159 -0.856664 36 6 0 0.848481 1.111935 -0.895390 37 6 0 2.182582 1.438122 -1.170120 38 6 0 2.506874 2.653712 -1.773988 39 6 0 1.512093 3.571927 -2.108538 40 6 0 0.178212 3.261335 -1.840491 41 6 0 -0.146750 2.039476 -1.254320 42 1 0 -1.190504 1.797015 -1.067932 43 1 0 -0.612321 3.960136 -2.102334 44 1 0 1.771409 4.515882 -2.580979 45 1 0 3.549382 2.876909 -1.982767 46 1 0 2.982543 0.745705 -0.939733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417088 0.000000 3 C 2.574909 1.412682 0.000000 4 C 3.295183 2.547842 1.373149 0.000000 5 C 2.773545 3.085141 3.147510 3.279249 0.000000 6 C 1.913659 2.533152 3.156869 3.698129 1.264696 7 C 2.724431 3.416386 4.309383 5.076874 2.531987 8 O 2.882786 3.512971 4.649873 5.631396 3.593392 9 O 3.945933 4.627911 5.323471 5.925746 2.880654 10 C 5.043667 5.723625 6.540756 7.267024 4.307393 11 H 5.908130 6.589493 7.282831 7.888603 4.753311 12 H 5.287589 5.746027 6.555711 7.427961 4.710227 13 H 5.101049 5.960632 6.945882 7.698363 4.848362 14 C 4.001727 4.116158 3.722493 3.382836 1.415613 15 O 4.624319 4.906271 4.481356 3.830671 2.343441 16 O 4.814142 4.585806 3.959287 3.718595 2.303750 17 C 6.124753 5.863740 5.050763 4.525877 3.611823 18 H 6.759145 6.337574 5.467911 5.080078 4.322464 19 H 6.618658 6.561557 5.886189 5.341182 3.944452 20 H 6.249552 5.925308 4.949108 4.160096 3.989917 21 H 4.247484 3.414022 2.072996 1.090182 3.652769 22 C 3.672288 3.347752 2.580203 1.456850 3.933706 23 C 3.705363 3.515792 3.153044 2.502405 4.816135 24 C 4.787900 4.821513 4.536342 3.772305 5.858972 25 C 5.651679 5.755417 5.302144 4.266222 6.153875 26 C 5.638889 5.665049 4.994405 3.759680 5.503527 27 C 4.769146 4.612810 3.783363 2.479616 4.392332 28 H 5.181844 4.969819 4.009310 2.684901 4.197098 29 H 6.558948 6.631025 5.915128 4.627105 6.102321 30 H 6.582852 6.770621 6.375018 5.352469 7.126843 31 H 5.223421 5.316008 5.218099 4.645249 6.669352 32 H 3.323554 2.992802 2.883182 2.717516 4.976982 33 H 3.399465 2.092857 1.091584 2.074214 3.639779 34 H 2.087488 1.088908 2.094107 3.421168 3.706195 35 H 1.089065 2.049144 3.410789 4.312494 3.469712 36 C 1.511737 2.663048 3.475164 3.683112 3.331086 37 C 2.605452 3.594721 3.996109 3.744231 3.187744 38 C 3.862022 4.877678 5.253838 4.845683 4.479293 39 C 4.327128 5.390643 5.963049 5.712170 5.576454 40 C 3.772250 4.823807 5.632160 5.675488 5.664086 41 C 2.462018 3.521362 4.486132 4.775556 4.702772 42 H 2.610838 3.493476 4.637544 5.183846 5.210668 43 H 4.612146 5.606500 6.481466 6.594579 6.691512 44 H 5.413425 6.463847 6.990473 6.650915 6.558973 45 H 4.743959 5.689963 5.886996 5.281019 4.828570 46 H 2.877220 3.658229 3.788567 3.376030 2.441572 6 7 8 9 10 6 C 0.000000 7 C 1.485435 0.000000 8 O 2.407461 1.215483 0.000000 9 O 2.327988 1.347102 2.260774 0.000000 10 C 3.656420 2.347090 2.643202 1.437035 0.000000 11 H 4.344064 3.226291 3.702835 2.017615 1.090152 12 H 4.012240 2.652398 2.644745 2.089504 1.093308 13 H 4.019282 2.643593 2.630130 2.089081 1.093195 14 C 2.679834 3.860312 4.970000 3.905559 5.299172 15 O 3.514675 4.721453 5.850845 4.691563 6.074848 16 O 3.447081 4.433686 5.477920 4.390666 5.658817 17 C 4.821008 5.815696 6.891456 5.637191 6.854379 18 H 5.438441 6.303002 7.310421 6.096413 7.201867 19 H 5.163469 6.057312 7.207878 5.668025 6.828065 20 H 5.217928 6.391604 7.439420 6.371652 7.669610 21 H 4.309715 5.667502 6.308162 6.367093 7.711527 22 C 4.341663 5.775835 6.346980 6.614275 7.991143 23 C 4.905831 6.211156 6.574670 7.206050 8.505292 24 C 5.983555 7.273192 7.653091 8.209957 9.507668 25 C 6.514607 7.883024 8.433242 8.651732 10.007208 26 C 6.113169 7.557501 8.269380 8.178677 9.587685 27 C 5.079849 6.559252 7.299373 7.188933 8.613468 28 H 5.107066 6.582998 7.441447 7.050460 8.486465 29 H 6.836169 8.276831 9.074523 8.768349 10.183612 30 H 7.471697 8.805913 9.344210 9.547869 10.884199 31 H 6.633950 7.816036 8.060829 8.825997 10.055356 32 H 4.822850 5.982529 6.154318 7.110883 8.320711 33 H 3.694803 4.663184 4.944212 5.605879 6.732348 34 H 2.982922 3.442925 3.239753 4.692843 5.587216 35 H 2.335018 2.502435 2.217352 3.812569 4.654024 36 C 2.760354 3.659263 3.946327 4.671732 5.802773 37 C 3.095060 4.196255 4.799488 4.900590 6.150051 38 C 4.424184 5.396467 5.947484 5.996699 7.162204 39 C 5.275488 6.058389 6.369748 6.783358 7.809115 40 C 5.090604 5.704731 5.759463 6.625321 7.544464 41 C 3.980074 4.572514 4.550600 5.638399 6.575917 42 H 4.311099 4.675034 4.372362 5.856752 6.647613 43 H 6.034134 6.516026 6.418112 7.465385 8.271384 44 H 6.311897 7.063935 7.377450 7.715357 8.699826 45 H 5.009535 6.030374 6.719292 6.448231 7.642168 46 H 2.751668 4.019038 4.847093 4.536941 5.890667 11 12 13 14 15 11 H 0.000000 12 H 1.796339 0.000000 13 H 1.796282 1.780973 0.000000 14 C 5.517385 5.729890 5.949053 0.000000 15 O 6.197515 6.650123 6.630218 1.226719 0.000000 16 O 5.813226 5.886063 6.477926 1.363561 2.279668 17 C 6.854200 7.114597 7.706880 2.354792 2.648284 18 H 7.177295 7.319950 8.134620 3.240961 3.711762 19 H 6.673726 7.207501 7.669867 2.636856 2.612092 20 H 7.741412 7.959569 8.453715 2.678387 2.669601 21 H 8.242469 7.827075 8.264159 3.392631 3.840979 22 C 8.591493 8.304294 8.295314 3.942786 3.964236 23 C 9.207857 8.819858 8.647547 5.102738 5.115520 24 C 10.170876 9.918661 9.570241 6.033037 5.797506 25 C 10.550734 10.506316 10.126667 6.033828 5.538673 26 C 10.031104 10.092208 9.839874 5.103328 4.506518 27 C 9.072445 9.031278 8.965409 3.973036 3.601911 28 H 8.843761 8.896953 8.952334 3.455996 3.020666 29 H 10.532982 10.741456 10.467042 5.499033 4.714080 30 H 11.406914 11.431672 10.949511 6.980885 6.381690 31 H 10.775021 10.455407 10.019079 6.979021 6.777788 32 H 9.119144 8.539076 8.411936 5.507749 5.723503 33 H 7.457016 6.587893 7.245090 4.113342 5.019308 34 H 6.523832 5.414233 5.825459 4.814561 5.740446 35 H 5.623243 4.823648 4.548928 4.818526 5.501637 36 C 6.563344 6.269383 5.712668 4.319933 4.547338 37 C 6.722737 6.773695 6.142337 3.795244 3.660481 38 C 7.667857 7.883100 7.028691 4.906785 4.490671 39 C 8.404909 8.500174 7.504920 6.178206 5.856575 40 C 8.283801 8.111253 7.161780 6.518092 6.450291 41 C 7.402252 7.024263 6.276679 5.724151 5.898483 42 H 7.570634 6.959866 6.289160 6.358230 6.691644 43 H 9.044742 8.807891 7.786673 7.589853 7.537261 44 H 9.242844 9.441113 8.344792 7.063852 6.614801 45 H 8.017825 8.431739 7.568945 4.972141 4.301813 46 H 6.351426 6.521221 6.059898 2.789268 2.577713 16 17 18 19 20 16 O 0.000000 17 C 1.433474 0.000000 18 H 2.019776 1.090936 0.000000 19 H 2.090888 1.093525 1.794677 0.000000 20 H 2.092131 1.094744 1.793273 1.777885 0.000000 21 H 3.376816 3.927807 4.358630 4.849669 3.454578 22 C 4.601373 5.236885 5.966271 5.887678 4.692897 23 C 5.868964 6.607194 7.338793 7.226263 6.096734 24 C 6.907695 7.507246 8.316142 8.019811 6.896957 25 C 6.924677 7.285867 8.156317 7.686434 6.560521 26 C 5.903684 6.084499 6.962160 6.456803 5.293496 27 C 4.651820 4.933470 5.758759 5.445537 4.196008 28 H 3.959326 4.008673 4.832090 4.510917 3.185426 29 H 6.261637 6.216027 7.111705 6.464336 5.354134 30 H 7.909260 8.200822 9.095419 8.531153 7.443733 31 H 7.882110 8.548027 9.348688 9.060084 7.965824 32 H 6.207897 7.102983 7.754767 7.782801 6.701557 33 H 3.986764 5.030515 5.229298 5.967439 5.005839 34 H 5.091922 6.419102 6.751486 7.149018 6.593011 35 H 5.574158 6.946025 7.522419 7.401870 7.175783 36 C 5.412580 6.563632 7.368036 6.920997 6.541077 37 C 5.056136 6.004403 6.936521 6.216292 5.892940 38 C 6.217891 7.008330 8.006318 7.102199 6.799312 39 C 7.464416 8.331059 9.301363 8.465865 8.120281 40 C 7.716890 8.749038 9.635097 9.001691 8.607537 41 C 6.813367 7.966607 8.766081 8.317825 7.912231 42 H 7.331125 8.567268 9.282424 8.989731 8.564664 43 H 8.772236 9.823760 10.696861 10.086600 9.676598 44 H 8.373007 9.151655 10.155513 9.220558 8.892334 45 H 6.296203 6.892531 7.943259 6.862509 6.622926 46 H 4.089045 4.965231 5.927714 5.140931 4.874682 21 22 23 24 25 21 H 0.000000 22 C 2.141919 0.000000 23 C 3.357613 1.410063 0.000000 24 C 4.503049 2.433271 1.390516 0.000000 25 C 4.773709 2.812653 2.417178 1.397615 0.000000 26 C 4.024075 2.435731 2.793834 2.419341 1.397575 27 C 2.670415 1.410775 2.423265 2.790758 2.415837 28 H 2.495185 2.160700 3.407907 3.877086 3.400391 29 H 4.724629 3.417772 3.880422 3.405323 2.158472 30 H 5.835355 3.899358 3.401131 2.157798 1.086715 31 H 5.438431 3.414595 2.147002 1.086179 2.157665 32 H 3.674763 2.157225 1.084916 2.151520 3.401515 33 H 2.274554 3.455827 4.104406 5.485821 6.220771 34 H 4.138537 4.365381 4.483821 5.791457 6.791651 35 H 5.239656 4.730345 4.625705 5.646250 6.588756 36 C 4.702005 3.447623 3.216897 3.937911 4.708302 37 C 4.621825 3.204012 3.251232 3.704883 4.062407 38 C 5.692033 3.971621 3.753822 3.683365 3.815030 39 C 6.658908 4.790539 4.171979 3.887795 4.258631 40 C 6.719324 4.955686 4.140000 4.099812 4.868404 41 C 5.846781 4.371932 3.700040 4.129138 5.072943 42 H 6.264286 4.974996 4.225412 4.768346 5.869140 43 H 7.655685 5.861375 4.892060 4.720218 5.550710 44 H 7.560757 5.610467 4.940033 4.387365 4.567184 45 H 5.985686 4.318794 4.298305 4.058579 3.800796 46 H 4.073152 3.013390 3.519764 4.102421 4.234835 26 27 28 29 30 26 C 0.000000 27 C 1.391273 0.000000 28 H 2.150713 1.086336 0.000000 29 H 1.086591 2.149203 2.473963 0.000000 30 H 2.157508 3.400174 4.297275 2.487260 0.000000 31 H 3.404585 3.876844 4.963180 4.304273 2.486692 32 H 3.878499 3.405297 4.302818 4.965082 4.298458 33 H 5.826660 4.547176 4.605806 6.694327 7.298512 34 H 6.725971 5.645894 5.950870 7.695235 7.799534 35 H 6.671672 5.848828 6.267675 7.595568 7.470354 36 C 4.872671 4.329974 4.917997 5.757404 5.514246 37 C 4.025881 3.635694 4.147078 4.753351 4.814862 38 C 4.023597 4.111596 4.730867 4.604201 4.284591 39 C 4.858118 5.109567 5.878830 5.495877 4.533383 40 C 5.573970 5.622701 6.445987 6.378202 5.257547 41 C 5.582488 5.290980 6.035583 6.492742 5.706157 42 H 6.431976 6.056173 6.802621 7.396797 6.515973 43 H 6.415552 6.560835 7.436234 7.214867 5.806298 44 H 5.273488 5.761996 6.542509 5.772970 4.586456 45 H 3.815051 4.092798 4.586631 4.149949 4.135001 46 H 3.828536 3.219534 3.468222 4.442289 5.061997 31 32 33 34 35 31 H 0.000000 32 H 2.474656 0.000000 33 H 6.160515 3.790057 0.000000 34 H 6.199433 3.820770 2.269406 0.000000 35 H 5.939968 4.097229 4.064645 2.194421 0.000000 36 C 4.307164 3.083924 4.487980 3.502892 2.126607 37 C 4.270622 3.571310 5.032895 4.563210 3.363258 38 C 4.074198 4.205055 6.319734 5.839545 4.480567 39 C 3.895661 4.407920 7.045152 6.254557 4.719468 40 C 3.921396 4.018946 6.673615 5.534553 3.936428 41 C 4.135884 3.360652 5.475269 4.165265 2.581835 42 H 4.649894 3.620188 5.514126 3.879389 2.368275 43 H 4.305497 4.656514 7.493308 6.209131 4.609077 44 H 4.262825 5.247640 8.078361 7.329713 5.775717 45 H 4.549828 4.940738 6.924118 6.690697 5.425831 46 H 4.863591 3.982852 4.737623 4.643093 3.752581 36 37 38 39 40 36 C 0.000000 37 C 1.400607 0.000000 38 C 2.428843 1.395522 0.000000 39 C 2.821997 2.425553 1.394501 0.000000 40 C 2.441802 2.791237 2.407550 1.395548 0.000000 41 C 1.407000 2.407177 2.772915 2.414509 1.393605 42 H 2.157908 3.393664 3.860447 3.396646 2.148130 43 H 3.420951 3.878280 3.397636 2.159602 1.087119 44 H 3.908946 3.410600 2.158662 1.086967 2.158817 45 H 3.404759 2.144445 1.086383 2.156251 3.396000 46 H 2.165713 1.082801 2.136055 3.393502 3.873504 41 42 43 44 45 41 C 0.000000 42 H 1.087635 0.000000 43 H 2.150539 2.466450 0.000000 44 H 3.401756 4.295868 2.494018 0.000000 45 H 3.859186 4.946677 4.302029 2.491040 0.000000 46 H 3.400777 4.305347 4.960570 4.286580 2.439519 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.598573 1.372339 1.091399 2 6 0 -0.498797 0.568640 2.254262 3 6 0 -0.010827 -0.744871 2.433834 4 6 0 0.878474 -1.506236 1.716194 5 6 0 -1.652406 -0.814095 -0.250798 6 6 0 -1.927221 0.344895 0.174262 7 6 0 -3.166038 1.164015 0.204130 8 8 0 -3.387047 2.091433 0.958086 9 8 0 -4.046018 0.720194 -0.714206 10 6 0 -5.294030 1.431751 -0.749179 11 1 0 -5.870763 0.955513 -1.542279 12 1 0 -5.812100 1.347148 0.209867 13 1 0 -5.127494 2.488665 -0.973399 14 6 0 -1.334783 -2.090313 -0.774575 15 8 0 -0.594385 -2.289946 -1.732070 16 8 0 -1.958434 -3.091826 -0.090959 17 6 0 -1.709216 -4.408567 -0.599813 18 1 0 -2.309988 -5.077800 0.017715 19 1 0 -2.007446 -4.485258 -1.649087 20 1 0 -0.648498 -4.666453 -0.517140 21 1 0 0.755747 -2.580940 1.852004 22 6 0 2.073715 -1.143402 0.966420 23 6 0 2.835515 -0.003980 1.297566 24 6 0 4.036887 0.258631 0.648507 25 6 0 4.496864 -0.599625 -0.354063 26 6 0 3.755494 -1.734744 -0.693314 27 6 0 2.566617 -2.015121 -0.027281 28 1 0 1.990957 -2.897306 -0.292784 29 1 0 4.110948 -2.406614 -1.469796 30 1 0 5.435759 -0.391729 -0.860228 31 1 0 4.616752 1.134887 0.923675 32 1 0 2.488343 0.651007 2.089719 33 1 0 -0.567714 -1.302563 3.189090 34 1 0 -1.210547 0.867491 3.022260 35 1 0 -1.204593 2.248640 1.317010 36 6 0 0.442200 1.756761 0.064578 37 6 0 0.834036 1.011560 -1.054725 38 6 0 1.764569 1.524469 -1.959442 39 6 0 2.329774 2.784275 -1.764341 40 6 0 1.949694 3.538456 -0.653348 41 6 0 1.006642 3.033598 0.239907 42 1 0 0.700926 3.636799 1.091750 43 1 0 2.372146 4.526558 -0.488985 44 1 0 3.052153 3.178829 -2.474266 45 1 0 2.044031 0.927783 -2.823210 46 1 0 0.406921 0.035868 -1.249802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2694012 0.1799943 0.1353893 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2296.7891103758 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.71D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999966 -0.000651 0.002078 0.007922 Ang= -0.94 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12311155 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.000249420 0.000305759 -0.002029012 2 6 -0.001219841 -0.001048292 0.000334302 3 6 -0.001655609 -0.000418634 0.000513373 4 6 0.003607740 0.001140454 0.001192647 5 6 -0.004958526 -0.002624362 -0.002496800 6 6 0.006179087 0.002420230 0.002766470 7 6 0.000474833 0.000257586 0.001103498 8 8 0.000257106 -0.000714346 -0.000732388 9 8 -0.000795387 0.000064100 -0.000143422 10 6 0.000173214 -0.000189757 -0.000222817 11 1 -0.000197185 -0.000188677 -0.000202830 12 1 -0.000022341 -0.000052613 -0.000096354 13 1 -0.000054327 -0.000116062 -0.000098783 14 6 -0.000892419 0.001656639 0.001295543 15 8 -0.000346642 0.000589058 -0.000853775 16 8 -0.000474841 -0.000752356 -0.000084086 17 6 -0.000050873 0.000341066 -0.000092913 18 1 -0.000232711 -0.000041376 -0.000061736 19 1 0.000021851 0.000007903 0.000067507 20 1 0.000054846 -0.000088316 -0.000040610 21 1 0.000921011 0.000444343 0.000356006 22 6 -0.000482503 -0.000113560 -0.000003632 23 6 0.000080650 -0.000307236 0.000071090 24 6 0.000009872 -0.000020045 -0.000150481 25 6 -0.000110962 0.000044516 0.000143714 26 6 -0.000073824 -0.000125956 0.000193980 27 6 -0.000284429 -0.000528624 -0.000274637 28 1 0.000035840 -0.000133932 -0.000132859 29 1 -0.000042135 -0.000086618 -0.000004194 30 1 -0.000027465 0.000005332 -0.000068847 31 1 -0.000052027 0.000003802 -0.000043104 32 1 -0.000142962 -0.000012449 -0.000225054 33 1 0.000056373 0.000206194 -0.000104369 34 1 -0.000319742 -0.000179886 0.000006680 35 1 0.000377977 0.000288980 -0.000098226 36 6 0.000460029 0.000213893 0.000375158 37 6 -0.000275669 -0.000240381 -0.000653480 38 6 -0.000096812 0.000192427 -0.000008938 39 6 0.000151810 0.000189590 0.000096395 40 6 -0.000019015 0.000042177 -0.000021993 41 6 0.000036368 -0.000199592 0.000061897 42 1 -0.000079597 -0.000079206 -0.000049199 43 1 0.000007203 -0.000022029 0.000031774 44 1 0.000024739 -0.000020573 -0.000011388 45 1 0.000055943 0.000078764 0.000052627 46 1 0.000170771 -0.000187936 0.000343265 ------------------------------------------------------------------- Cartesian Forces: Max 0.006179087 RMS 0.000971417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006209599 RMS 0.000604234 Search for a saddle point. Step number 59 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01489 -0.00054 0.00126 0.00473 0.01090 Eigenvalues --- 0.01188 0.01204 0.01276 0.01512 0.01628 Eigenvalues --- 0.01748 0.01857 0.01926 0.01995 0.02101 Eigenvalues --- 0.02119 0.02124 0.02132 0.02138 0.02149 Eigenvalues --- 0.02151 0.02152 0.02158 0.02162 0.02165 Eigenvalues --- 0.02173 0.02202 0.02254 0.02302 0.02404 Eigenvalues --- 0.02521 0.02665 0.03128 0.04191 0.04621 Eigenvalues --- 0.05217 0.05669 0.06623 0.06754 0.07261 Eigenvalues --- 0.07669 0.07922 0.08660 0.10164 0.10173 Eigenvalues --- 0.10535 0.10637 0.10646 0.14006 0.15621 Eigenvalues --- 0.15968 0.15993 0.15996 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16005 Eigenvalues --- 0.16011 0.16014 0.16020 0.16028 0.16057 Eigenvalues --- 0.16067 0.16134 0.18444 0.20856 0.22001 Eigenvalues --- 0.22010 0.22029 0.22037 0.22521 0.23525 Eigenvalues --- 0.23833 0.24825 0.24966 0.25047 0.25090 Eigenvalues --- 0.25225 0.26049 0.28899 0.29921 0.31614 Eigenvalues --- 0.32458 0.33164 0.34423 0.34437 0.34444 Eigenvalues --- 0.34453 0.34458 0.34501 0.34754 0.34760 Eigenvalues --- 0.34778 0.34780 0.34892 0.35070 0.35149 Eigenvalues --- 0.35153 0.35175 0.35179 0.35183 0.35188 Eigenvalues --- 0.35215 0.35469 0.36026 0.36499 0.37941 Eigenvalues --- 0.38391 0.39829 0.40119 0.41603 0.41773 Eigenvalues --- 0.42032 0.42169 0.45079 0.45345 0.45736 Eigenvalues --- 0.45939 0.46396 0.46415 0.46470 0.46741 Eigenvalues --- 0.47869 0.54788 0.55243 0.62104 0.65024 Eigenvalues --- 0.96871 0.97843 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D14 D5 1 -0.62382 -0.44599 0.24607 0.21870 -0.21379 D6 D25 A24 D15 D28 1 -0.16837 0.14473 -0.13587 0.12031 0.10760 RFO step: Lambda0=1.082702963D-05 Lambda=-6.44089311D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06602270 RMS(Int)= 0.02245376 Iteration 2 RMS(Cart)= 0.01169708 RMS(Int)= 0.00151420 Iteration 3 RMS(Cart)= 0.00047963 RMS(Int)= 0.00030376 Iteration 4 RMS(Cart)= 0.00001870 RMS(Int)= 0.00030375 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00030375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67791 0.00181 0.00000 0.00505 0.00496 2.68286 R2 3.61629 -0.00015 0.00000 0.02977 0.03001 3.64630 R3 2.05804 -0.00034 0.00000 -0.00080 -0.00080 2.05723 R4 2.85677 0.00003 0.00000 -0.00036 -0.00036 2.85641 R5 2.66958 0.00154 0.00000 0.00963 0.00963 2.67922 R6 2.05774 0.00036 0.00000 0.00110 0.00110 2.05884 R7 2.59487 0.00263 0.00000 0.00716 0.00734 2.60221 R8 2.06279 -0.00023 0.00000 -0.00182 -0.00182 2.06097 R9 6.19688 -0.00016 0.00000 -0.05302 -0.05320 6.14368 R10 2.06015 0.00060 0.00000 0.00259 0.00259 2.06274 R11 2.75305 -0.00138 0.00000 -0.00442 -0.00442 2.74862 R12 2.38993 -0.00621 0.00000 -0.02258 -0.02257 2.36735 R13 2.67512 -0.00182 0.00000 -0.00731 -0.00731 2.66781 R14 2.80707 0.00087 0.00000 -0.00059 -0.00059 2.80648 R15 2.29693 -0.00022 0.00000 -0.00086 -0.00086 2.29607 R16 2.54565 0.00019 0.00000 -0.00044 -0.00044 2.54522 R17 2.71560 0.00077 0.00000 0.00401 0.00401 2.71962 R18 2.06009 0.00005 0.00000 0.00016 0.00016 2.06025 R19 2.06605 -0.00000 0.00000 -0.00012 -0.00012 2.06593 R20 2.06584 0.00003 0.00000 -0.00005 -0.00005 2.06579 R21 2.31816 0.00036 0.00000 -0.00041 -0.00041 2.31775 R22 2.57676 0.00017 0.00000 -0.00046 -0.00046 2.57630 R23 2.70887 -0.00025 0.00000 -0.00074 -0.00074 2.70813 R24 2.06157 -0.00001 0.00000 -0.00020 -0.00020 2.06137 R25 2.06646 -0.00004 0.00000 -0.00030 -0.00030 2.06617 R26 2.06877 -0.00008 0.00000 -0.00037 -0.00037 2.06840 R27 2.66463 -0.00024 0.00000 -0.00169 -0.00169 2.66294 R28 2.66598 -0.00066 0.00000 -0.00278 -0.00279 2.66319 R29 2.62770 -0.00011 0.00000 -0.00012 -0.00012 2.62758 R30 2.05019 0.00012 0.00000 0.00049 0.00049 2.05068 R31 2.64111 -0.00002 0.00000 -0.00029 -0.00029 2.64082 R32 2.05258 0.00004 0.00000 0.00016 0.00016 2.05274 R33 2.64103 0.00021 0.00000 0.00052 0.00052 2.64155 R34 2.05359 0.00001 0.00000 0.00006 0.00006 2.05366 R35 2.62913 -0.00015 0.00000 -0.00025 -0.00025 2.62888 R36 2.05336 -0.00006 0.00000 -0.00018 -0.00018 2.05318 R37 2.05288 0.00011 0.00000 0.00009 0.00009 2.05297 R38 2.64676 -0.00007 0.00000 0.00066 0.00066 2.64743 R39 2.65884 -0.00014 0.00000 -0.00069 -0.00069 2.65816 R40 2.63715 0.00023 0.00000 0.00071 0.00072 2.63787 R41 2.04620 0.00032 0.00000 0.00116 0.00116 2.04736 R42 2.63522 -0.00003 0.00000 -0.00019 -0.00019 2.63503 R43 2.05297 0.00006 0.00000 0.00021 0.00021 2.05318 R44 2.63720 0.00013 0.00000 0.00020 0.00020 2.63740 R45 2.05407 -0.00001 0.00000 0.00003 0.00003 2.05410 R46 2.63353 0.00013 0.00000 0.00062 0.00062 2.63415 R47 2.05436 -0.00003 0.00000 -0.00009 -0.00009 2.05427 R48 2.05533 0.00009 0.00000 0.00007 0.00007 2.05540 A1 1.70890 0.00020 0.00000 -0.00874 -0.00861 1.70028 A2 1.90237 0.00007 0.00000 0.00408 0.00412 1.90649 A3 2.28250 -0.00024 0.00000 -0.00180 -0.00198 2.28053 A4 1.71625 0.00018 0.00000 0.00508 0.00511 1.72136 A5 1.86398 -0.00028 0.00000 -0.00485 -0.00501 1.85897 A6 1.89568 0.00016 0.00000 0.00539 0.00541 1.90109 A7 2.28626 -0.00096 0.00000 0.00213 0.00213 2.28838 A8 1.95744 0.00046 0.00000 0.00140 0.00131 1.95876 A9 1.97285 0.00042 0.00000 0.00243 0.00236 1.97522 A10 2.30881 -0.00021 0.00000 0.00537 0.00592 2.31473 A11 1.96792 0.00012 0.00000 -0.00217 -0.00247 1.96544 A12 1.99185 0.00003 0.00000 -0.00407 -0.00433 1.98752 A13 1.26256 -0.00038 0.00000 0.00651 0.00621 1.26877 A14 1.99170 0.00073 0.00000 0.01583 0.01548 2.00718 A15 2.29457 -0.00070 0.00000 -0.02070 -0.02045 2.27412 A16 1.76798 0.00086 0.00000 0.01942 0.01956 1.78754 A17 1.84619 -0.00064 0.00000 -0.01457 -0.01465 1.83154 A18 1.98449 0.00002 0.00000 0.00323 0.00326 1.98775 A19 1.73101 0.00163 0.00000 0.02214 0.02305 1.75406 A20 1.42881 -0.00115 0.00000 -0.00609 -0.00440 1.42441 A21 3.10389 -0.00101 0.00000 -0.00933 -0.01119 3.09270 A22 2.09698 0.00005 0.00000 -0.00460 -0.00549 2.09148 A23 1.84764 0.00045 0.00000 -0.00549 -0.00587 1.84178 A24 2.33689 -0.00049 0.00000 0.00662 0.00613 2.34302 A25 2.19550 0.00067 0.00000 -0.00230 -0.00230 2.19321 A26 1.92773 0.00103 0.00000 0.00728 0.00728 1.93501 A27 2.15972 -0.00170 0.00000 -0.00492 -0.00492 2.15480 A28 2.00509 0.00045 0.00000 0.00398 0.00398 2.00907 A29 1.83469 0.00046 0.00000 0.00459 0.00458 1.83928 A30 1.93036 0.00005 0.00000 -0.00022 -0.00023 1.93013 A31 1.92988 0.00013 0.00000 0.00098 0.00098 1.93085 A32 1.93230 -0.00022 0.00000 -0.00208 -0.00208 1.93022 A33 1.93236 -0.00024 0.00000 -0.00167 -0.00168 1.93068 A34 1.90384 -0.00016 0.00000 -0.00143 -0.00143 1.90241 A35 2.17844 -0.00081 0.00000 -0.00403 -0.00404 2.17440 A36 1.95416 -0.00069 0.00000 -0.00636 -0.00637 1.94779 A37 2.15057 0.00150 0.00000 0.01035 0.01034 2.16092 A38 2.00115 0.00009 0.00000 -0.00003 -0.00003 2.00111 A39 1.84088 -0.00042 0.00000 -0.00514 -0.00514 1.83574 A40 1.93652 0.00013 0.00000 0.00074 0.00073 1.93725 A41 1.93695 0.00018 0.00000 0.00138 0.00137 1.93833 A42 1.92830 0.00007 0.00000 0.00097 0.00097 1.92927 A43 1.92444 0.00009 0.00000 0.00096 0.00096 1.92540 A44 1.89672 -0.00004 0.00000 0.00100 0.00100 1.89772 A45 2.12190 -0.00002 0.00000 -0.00111 -0.00110 2.12080 A46 2.08893 -0.00050 0.00000 -0.00201 -0.00201 2.08692 A47 2.06685 0.00053 0.00000 0.00352 0.00350 2.07036 A48 2.10570 -0.00016 0.00000 -0.00102 -0.00104 2.10466 A49 2.07880 0.00013 0.00000 0.00097 0.00095 2.07976 A50 2.09818 0.00003 0.00000 0.00035 0.00034 2.09851 A51 2.09811 -0.00014 0.00000 -0.00075 -0.00075 2.09735 A52 2.08903 0.00004 0.00000 0.00006 0.00006 2.08909 A53 2.09605 0.00010 0.00000 0.00070 0.00070 2.09675 A54 2.09244 0.00001 0.00000 0.00021 0.00019 2.09264 A55 2.09554 -0.00004 0.00000 -0.00043 -0.00044 2.09510 A56 2.09512 0.00002 0.00000 0.00033 0.00032 2.09544 A57 2.09529 0.00004 0.00000 0.00085 0.00083 2.09612 A58 2.09687 0.00005 0.00000 0.00054 0.00054 2.09741 A59 2.09096 -0.00010 0.00000 -0.00132 -0.00132 2.08964 A60 2.10741 -0.00028 0.00000 -0.00239 -0.00240 2.10501 A61 2.08150 0.00009 0.00000 0.00131 0.00131 2.08281 A62 2.09379 0.00019 0.00000 0.00118 0.00118 2.09497 A63 2.21445 -0.00000 0.00000 -0.00074 -0.00075 2.21370 A64 2.00679 -0.00007 0.00000 0.00066 0.00065 2.00744 A65 2.06030 0.00007 0.00000 -0.00009 -0.00008 2.06022 A66 2.10492 -0.00002 0.00000 0.00015 0.00011 2.10503 A67 2.10953 -0.00013 0.00000 -0.00122 -0.00129 2.10824 A68 2.06850 0.00015 0.00000 0.00148 0.00141 2.06991 A69 2.10784 0.00001 0.00000 0.00002 0.00003 2.10787 A70 2.07729 0.00003 0.00000 0.00073 0.00072 2.07801 A71 2.09806 -0.00004 0.00000 -0.00075 -0.00076 2.09729 A72 2.08198 -0.00007 0.00000 -0.00056 -0.00056 2.08142 A73 2.10123 0.00001 0.00000 0.00003 0.00003 2.10126 A74 2.09993 0.00007 0.00000 0.00053 0.00053 2.10046 A75 2.09301 0.00004 0.00000 0.00079 0.00078 2.09378 A76 2.10102 0.00000 0.00000 -0.00028 -0.00028 2.10074 A77 2.08901 -0.00004 0.00000 -0.00044 -0.00044 2.08857 A78 2.11806 -0.00003 0.00000 -0.00039 -0.00040 2.11766 A79 2.08074 -0.00001 0.00000 -0.00016 -0.00016 2.08058 A80 2.08438 0.00005 0.00000 0.00053 0.00053 2.08491 D1 1.17423 -0.00044 0.00000 0.00070 0.00061 1.17484 D2 -1.54860 -0.00036 0.00000 -0.01774 -0.01776 -1.56636 D3 2.94906 -0.00015 0.00000 0.00372 0.00370 2.95275 D4 0.22623 -0.00007 0.00000 -0.01472 -0.01467 0.21155 D5 -0.92616 -0.00008 0.00000 0.01852 0.01847 -0.90770 D6 2.63419 0.00000 0.00000 0.00008 0.00010 2.63429 D7 -1.17732 -0.00034 0.00000 0.01711 0.01693 -1.16039 D8 1.91036 -0.00022 0.00000 -0.03812 -0.03781 1.87254 D9 -3.10839 -0.00049 0.00000 0.01370 0.01347 -3.09492 D10 -0.02071 -0.00038 0.00000 -0.04154 -0.04127 -0.06199 D11 1.21290 -0.00065 0.00000 0.00728 0.00708 1.21998 D12 -1.98261 -0.00054 0.00000 -0.04796 -0.04766 -2.03027 D13 1.47553 -0.00013 0.00000 0.01971 0.01973 1.49526 D14 -1.72932 -0.00007 0.00000 0.01640 0.01643 -1.71289 D15 -0.56233 0.00007 0.00000 0.03991 0.03987 -0.52246 D16 2.51601 0.00013 0.00000 0.03661 0.03657 2.55258 D17 -2.39764 -0.00008 0.00000 0.03408 0.03409 -2.36355 D18 0.68070 -0.00002 0.00000 0.03078 0.03079 0.71149 D19 0.41880 -0.00037 0.00000 -0.03143 -0.03139 0.38740 D20 -2.52506 0.00007 0.00000 -0.02502 -0.02487 -2.54993 D21 3.13876 -0.00045 0.00000 -0.01306 -0.01308 3.12568 D22 0.19491 -0.00001 0.00000 -0.00665 -0.00656 0.18835 D23 -1.07564 0.00100 0.00000 0.01620 0.01662 -1.05902 D24 -2.72926 0.00040 0.00000 -0.00406 -0.00397 -2.73323 D25 0.59479 -0.00003 0.00000 0.00684 0.00694 0.60173 D26 1.86612 0.00057 0.00000 0.00990 0.01021 1.87634 D27 0.21250 -0.00003 0.00000 -0.01035 -0.01037 0.20212 D28 -2.74663 -0.00046 0.00000 0.00055 0.00054 -2.74610 D29 0.60049 0.00041 0.00000 -0.00210 -0.00308 0.59741 D30 -2.57449 -0.00049 0.00000 -0.00398 -0.00224 -2.57673 D31 2.55423 0.00093 0.00000 0.01004 0.00885 2.56309 D32 -0.62074 0.00002 0.00000 0.00815 0.00969 -0.61105 D33 -1.65472 0.00108 0.00000 0.01642 0.01514 -1.63957 D34 1.45349 0.00017 0.00000 0.01454 0.01599 1.46948 D35 0.47518 0.00039 0.00000 0.02021 0.02027 0.49545 D36 -2.78070 0.00061 0.00000 0.02457 0.02461 -2.75608 D37 1.87413 -0.00076 0.00000 0.01384 0.01378 1.88791 D38 -1.38175 -0.00053 0.00000 0.01819 0.01812 -1.36363 D39 -2.48454 -0.00010 0.00000 0.03003 0.03004 -2.45449 D40 0.54277 0.00013 0.00000 0.03438 0.03439 0.57716 D41 0.38825 -0.00014 0.00000 -0.00962 -0.00918 0.37906 D42 -2.68135 -0.00033 0.00000 0.06476 0.06520 -2.61614 D43 -1.68458 0.00017 0.00000 -0.35900 -0.35893 -2.04351 D44 1.52901 -0.00002 0.00000 -0.28462 -0.28454 1.24447 D45 -1.63089 -0.00006 0.00000 -0.00466 -0.00461 -1.63551 D46 1.51650 0.00033 0.00000 0.00288 0.00290 1.51940 D47 0.44696 -0.00019 0.00000 0.34547 0.34545 0.79241 D48 -2.68883 0.00021 0.00000 0.35301 0.35296 -2.33587 D49 -0.32036 -0.00012 0.00000 -0.13945 -0.13941 -0.45977 D50 2.84388 -0.00027 0.00000 -0.14246 -0.14242 2.70147 D51 2.75653 0.00005 0.00000 -0.20636 -0.20641 2.55012 D52 -0.36242 -0.00011 0.00000 -0.20937 -0.20941 -0.57183 D53 3.12130 0.00011 0.00000 -0.00779 -0.00779 3.11350 D54 0.00180 -0.00008 0.00000 -0.01076 -0.01076 -0.00896 D55 3.13135 0.00000 0.00000 -0.00538 -0.00538 3.12597 D56 -1.06555 0.00003 0.00000 -0.00529 -0.00529 -1.07084 D57 1.04525 -0.00005 0.00000 -0.00658 -0.00659 1.03867 D58 3.10964 -0.00015 0.00000 0.00713 0.00711 3.11675 D59 -0.02626 0.00025 0.00000 0.01458 0.01460 -0.01165 D60 -3.09481 0.00003 0.00000 -0.00120 -0.00120 -3.09601 D61 -1.00637 -0.00007 0.00000 -0.00271 -0.00271 -1.00908 D62 1.10432 0.00008 0.00000 -0.00002 -0.00002 1.10430 D63 3.04006 0.00009 0.00000 -0.00159 -0.00159 3.03847 D64 -0.06744 -0.00004 0.00000 -0.01154 -0.01155 -0.07899 D65 0.01135 -0.00007 0.00000 -0.00554 -0.00555 0.00580 D66 -3.09615 -0.00021 0.00000 -0.01550 -0.01551 -3.11165 D67 -3.06506 -0.00003 0.00000 0.00879 0.00879 -3.05627 D68 0.11023 -0.00004 0.00000 0.00541 0.00541 0.11564 D69 -0.03416 0.00016 0.00000 0.01272 0.01272 -0.02144 D70 3.14113 0.00015 0.00000 0.00934 0.00934 -3.13271 D71 0.01268 -0.00006 0.00000 -0.00470 -0.00470 0.00798 D72 -3.12964 -0.00006 0.00000 -0.00510 -0.00511 -3.13475 D73 3.11980 0.00008 0.00000 0.00538 0.00537 3.12517 D74 -0.02252 0.00008 0.00000 0.00497 0.00497 -0.01756 D75 -0.01443 0.00010 0.00000 0.00804 0.00804 -0.00639 D76 3.14086 -0.00001 0.00000 -0.00091 -0.00091 3.13995 D77 3.12790 0.00011 0.00000 0.00845 0.00845 3.13635 D78 0.00000 -0.00001 0.00000 -0.00050 -0.00050 -0.00050 D79 -0.00827 -0.00001 0.00000 -0.00094 -0.00093 -0.00920 D80 -3.13797 -0.00010 0.00000 -0.00656 -0.00656 3.13866 D81 3.11963 0.00010 0.00000 0.00800 0.00801 3.12764 D82 -0.01007 0.00001 0.00000 0.00238 0.00238 -0.00768 D83 0.03288 -0.00013 0.00000 -0.00961 -0.00960 0.02329 D84 3.14054 -0.00012 0.00000 -0.00620 -0.00619 3.13434 D85 -3.12056 -0.00004 0.00000 -0.00399 -0.00399 -3.12455 D86 -0.01291 -0.00003 0.00000 -0.00058 -0.00058 -0.01349 D87 3.08421 0.00023 0.00000 0.00613 0.00613 3.09033 D88 -0.03353 -0.00005 0.00000 -0.01403 -0.01402 -0.04755 D89 0.00758 0.00017 0.00000 0.00950 0.00950 0.01708 D90 -3.11015 -0.00011 0.00000 -0.01067 -0.01065 -3.12081 D91 -3.10760 -0.00017 0.00000 -0.00478 -0.00477 -3.11238 D92 0.03611 -0.00012 0.00000 0.00167 0.00167 0.03778 D93 -0.02333 -0.00011 0.00000 -0.00780 -0.00780 -0.03113 D94 3.12038 -0.00007 0.00000 -0.00135 -0.00135 3.11903 D95 0.00719 -0.00010 0.00000 -0.00455 -0.00455 0.00264 D96 -3.13298 -0.00016 0.00000 -0.01209 -0.01209 3.13811 D97 3.12548 0.00017 0.00000 0.01511 0.01512 3.14061 D98 -0.01469 0.00011 0.00000 0.00757 0.00758 -0.00711 D99 -0.00662 -0.00002 0.00000 -0.00240 -0.00240 -0.00902 D100 -3.13892 0.00001 0.00000 -0.00147 -0.00147 -3.14039 D101 3.13354 0.00004 0.00000 0.00522 0.00523 3.13876 D102 0.00124 0.00006 0.00000 0.00615 0.00615 0.00739 D103 -0.00889 0.00008 0.00000 0.00412 0.00411 -0.00478 D104 -3.13163 0.00002 0.00000 0.00006 0.00006 -3.13157 D105 3.12341 0.00005 0.00000 0.00318 0.00318 3.12660 D106 0.00068 -0.00001 0.00000 -0.00087 -0.00087 -0.00019 D107 0.02424 -0.00001 0.00000 0.00106 0.00106 0.02530 D108 -3.11948 -0.00005 0.00000 -0.00540 -0.00540 -3.12488 D109 -3.13608 0.00005 0.00000 0.00509 0.00509 -3.13099 D110 0.00339 0.00000 0.00000 -0.00138 -0.00138 0.00202 Item Value Threshold Converged? Maximum Force 0.006210 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.311354 0.001800 NO RMS Displacement 0.061457 0.001200 NO Predicted change in Energy=-4.680629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332864 -0.183868 -0.321812 2 6 0 0.218014 -0.619231 1.024608 3 6 0 1.169224 -0.661592 2.075087 4 6 0 2.343909 0.021676 2.297518 5 6 0 2.696232 -1.628352 -0.481494 6 6 0 1.528313 -1.570583 -0.930949 7 6 0 0.702523 -2.459347 -1.787547 8 8 0 -0.499436 -2.612742 -1.697770 9 8 0 1.469309 -3.109878 -2.683601 10 6 0 0.763829 -4.026642 -3.539768 11 1 0 1.521896 -4.445660 -4.201872 12 1 0 0.289548 -4.815743 -2.950227 13 1 0 -0.003450 -3.502802 -4.115864 14 6 0 4.035736 -1.681988 -0.038915 15 8 0 4.907717 -0.881597 -0.360364 16 8 0 4.250528 -2.748571 0.782607 17 6 0 5.599943 -2.884352 1.245598 18 1 0 5.607008 -3.798251 1.841126 19 1 0 6.295565 -2.968067 0.406220 20 1 0 5.892775 -2.027643 1.860687 21 1 0 3.051375 -0.480462 2.959967 22 6 0 2.712634 1.390123 1.970423 23 6 0 1.747082 2.413046 1.886222 24 6 0 2.131954 3.735167 1.693269 25 6 0 3.485146 4.062013 1.571022 26 6 0 4.454441 3.057965 1.650615 27 6 0 4.074390 1.736567 1.862147 28 1 0 4.828148 0.956141 1.917092 29 1 0 5.507606 3.306711 1.553446 30 1 0 3.783516 5.095843 1.418738 31 1 0 1.375802 4.513002 1.636893 32 1 0 0.697615 2.159949 1.996529 33 1 0 1.019715 -1.511379 2.742139 34 1 0 -0.604219 -1.320642 1.162262 35 1 0 -0.557548 -0.482384 -0.872440 36 6 0 0.852373 1.114115 -0.896379 37 6 0 2.185566 1.428447 -1.190443 38 6 0 2.514606 2.651295 -1.777739 39 6 0 1.525462 3.586150 -2.081042 40 6 0 0.192106 3.283645 -1.800864 41 6 0 -0.138020 2.055813 -1.229471 42 1 0 -1.181259 1.822359 -1.029013 43 1 0 -0.594464 3.995402 -2.038425 44 1 0 1.788496 4.536038 -2.539357 45 1 0 3.556996 2.870347 -1.992008 46 1 0 2.982100 0.727733 -0.970613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419711 0.000000 3 C 2.583184 1.417780 0.000000 4 C 3.308691 2.559393 1.377031 0.000000 5 C 2.774444 3.070543 3.130891 3.251097 0.000000 6 C 1.929541 2.538929 3.160927 3.691001 1.252750 7 C 2.731819 3.395438 4.285986 5.053453 2.524125 8 O 2.912974 3.449662 4.563537 5.566605 3.558181 9 O 3.928243 4.638952 5.359969 5.948369 2.923959 10 C 5.030695 5.722053 6.558544 7.277323 4.340394 11 H 5.884856 6.607402 7.337831 7.929367 4.812224 12 H 5.325853 5.780583 6.579102 7.426967 4.695342 13 H 5.052055 5.898176 6.911983 7.685278 4.900051 14 C 4.004454 4.103113 3.705010 3.350174 1.411745 15 O 4.627914 4.896969 4.467231 3.801757 2.337302 16 O 4.810981 4.566599 3.939596 3.688417 2.295360 17 C 6.123031 5.843353 5.025931 4.489242 3.604430 18 H 6.749716 6.309844 5.439420 5.044596 4.309946 19 H 6.620846 6.544926 5.863814 5.303881 3.941836 20 H 6.251034 5.906401 4.921788 4.121284 3.982855 21 H 4.271808 3.434066 2.087657 1.091554 3.645192 22 C 3.659931 3.339940 2.569553 1.454510 3.888876 23 C 3.690445 3.503589 3.134165 2.498804 4.779107 24 C 4.759844 4.803235 4.517093 3.768297 5.815096 25 C 5.616690 5.734699 5.284886 4.260815 6.100447 26 C 5.602440 5.644552 4.980755 3.753915 5.440473 27 C 4.738857 4.595965 3.773129 2.474867 4.326043 28 H 5.149747 4.952945 4.003717 2.681305 4.120423 29 H 6.517567 6.608515 5.902634 4.621047 6.033212 30 H 6.543077 6.747608 6.357151 5.347140 7.071624 31 H 5.194693 5.296715 5.197222 4.641731 6.629278 32 H 3.316809 2.983034 2.861762 2.715343 4.948363 33 H 3.409082 2.094890 1.090619 2.073990 3.635409 34 H 2.091137 1.089492 2.100643 3.432504 3.699946 35 H 1.088640 2.054024 3.420785 4.326796 3.471767 36 C 1.511547 2.664037 3.476081 3.690404 3.330627 37 C 2.605107 3.601486 4.008104 3.764299 3.179215 38 C 3.862365 4.880966 5.256381 4.853015 4.475334 39 C 4.327842 5.388851 5.953455 5.705008 5.578556 40 C 3.772407 4.818341 5.616284 5.662811 5.669136 41 C 2.462062 3.516176 4.473621 4.768369 4.708028 42 H 2.611063 3.483775 4.618465 5.170598 5.219399 43 H 4.612265 5.597958 6.459038 6.574567 6.699203 44 H 5.414230 6.461042 6.977962 6.639527 6.561897 45 H 4.744767 5.694377 5.892140 5.290231 4.822952 46 H 2.875832 3.665432 3.806971 3.403893 2.423240 6 7 8 9 10 6 C 0.000000 7 C 1.485123 0.000000 8 O 2.405385 1.215029 0.000000 9 O 2.333387 1.346871 2.257203 0.000000 10 C 3.663686 2.351691 2.643465 1.439160 0.000000 11 H 4.354887 3.231992 3.703498 2.022925 1.090239 12 H 4.017845 2.659882 2.654121 2.091148 1.093243 13 H 4.027834 2.647311 2.624002 2.091599 1.093167 14 C 2.663701 3.843476 4.917915 3.952187 5.334674 15 O 3.495803 4.712728 5.832909 4.710129 6.096862 16 O 3.425549 4.390636 5.360306 4.458735 5.698549 17 C 4.800158 5.776272 6.777877 5.705401 6.898736 18 H 5.411345 6.246112 7.156667 6.169892 7.243105 19 H 5.144674 6.029389 7.122154 5.732351 6.876882 20 H 5.201026 6.358829 7.339300 6.433416 7.711485 21 H 4.318253 5.654378 6.232928 6.423910 7.749504 22 C 4.311190 5.742936 6.308404 6.592102 7.968776 23 C 4.884016 6.190953 6.568895 7.173780 8.478074 24 C 5.949949 7.247853 7.662853 8.151732 9.460557 25 C 6.466467 7.845452 8.432926 8.579128 9.947466 26 C 6.053937 7.505903 8.240721 8.107941 9.526402 27 C 5.022065 6.503496 7.246336 7.137107 8.564758 28 H 5.038312 6.512350 7.361203 6.998620 8.433513 29 H 6.767199 8.215746 9.038522 8.685218 10.110505 30 H 7.419448 8.766623 9.352999 9.461427 10.813188 31 H 6.605080 7.797035 8.087813 8.762631 10.004892 32 H 4.814256 5.971362 6.152996 7.090148 8.302342 33 H 3.708605 4.638676 4.820126 5.674150 6.771586 34 H 2.998616 3.421345 3.140109 4.721392 5.594916 35 H 2.353385 2.516662 2.285382 3.780500 4.628439 36 C 2.768699 3.685956 4.044635 4.627838 5.781239 37 C 3.081152 4.203676 4.878301 4.831039 6.107263 38 C 4.417474 5.422398 6.066376 5.924892 7.124942 39 C 5.283429 6.108306 6.532486 6.723319 7.788618 40 C 5.109377 5.765645 5.937696 6.579332 7.535978 41 C 4.002066 4.626514 4.705882 5.601996 6.568642 42 H 4.343208 4.738883 4.536765 5.838676 6.655680 43 H 6.059115 6.588543 6.617601 7.427006 8.273584 44 H 6.320245 7.118987 7.553010 7.653935 8.681604 45 H 4.996325 6.049419 6.826821 6.371800 7.600382 46 H 2.719803 4.002666 4.879408 4.466556 5.841692 11 12 13 14 15 11 H 0.000000 12 H 1.795064 0.000000 13 H 1.795288 1.779992 0.000000 14 C 5.593522 5.685954 6.020955 0.000000 15 O 6.238871 6.596391 6.715211 1.226502 0.000000 16 O 5.930478 5.822080 6.531479 1.363317 2.285579 17 C 6.981625 7.038147 7.779831 2.354229 2.658819 18 H 7.322917 7.229643 8.188423 3.237594 3.720542 19 H 6.797478 7.124036 7.772566 2.637986 2.620521 20 H 7.855318 7.893957 8.524127 2.678910 2.686416 21 H 8.327907 7.832799 8.278519 3.377265 3.825116 22 C 8.577380 8.282325 8.268054 3.902039 3.925770 23 C 9.173736 8.818788 8.607360 5.070838 5.088363 24 C 10.102019 9.903261 9.523349 5.997535 5.765135 25 C 10.467146 10.462699 10.086496 5.990709 5.494838 26 C 9.957700 10.025435 9.806565 5.049453 4.446307 27 C 9.028150 8.967538 8.934002 3.911784 3.533946 28 H 8.806389 8.809332 8.923176 3.378403 2.927528 29 H 10.445517 10.652955 10.434667 5.439589 4.643755 30 H 11.302498 11.381353 10.904569 6.937389 6.337099 31 H 10.694398 10.452134 9.962412 6.947049 6.750197 32 H 9.095806 8.561378 8.361793 5.481475 5.703587 33 H 7.555228 6.622310 7.214210 4.106062 5.013851 34 H 6.562014 5.470568 5.742940 4.806514 5.735206 35 H 5.578240 4.879833 4.466514 4.819966 5.503700 36 C 6.502741 6.300657 5.693280 4.322874 4.551483 37 C 6.634327 6.758818 6.137352 3.797888 3.665438 38 C 7.564962 7.879229 7.048428 4.910671 4.496360 39 C 8.307100 8.536672 7.532019 6.182640 5.861838 40 C 8.202154 8.181113 7.173098 6.521922 6.454554 41 C 7.338912 7.096625 6.264788 5.727899 5.902812 42 H 7.527426 7.065318 6.266834 6.362215 6.695827 43 H 8.967218 8.902198 7.803083 7.594047 7.541552 44 H 9.138158 9.480056 8.385666 7.068674 6.620296 45 H 7.908798 8.406568 7.602932 4.976698 4.308572 46 H 6.271939 6.472930 6.058344 2.790155 2.582701 16 17 18 19 20 16 O 0.000000 17 C 1.433080 0.000000 18 H 2.015522 1.090832 0.000000 19 H 2.090938 1.093368 1.795068 0.000000 20 H 2.092599 1.094548 1.793627 1.778233 0.000000 21 H 3.364993 3.900377 4.334834 4.820225 3.416978 22 C 4.572178 5.208940 5.942503 5.854737 4.669739 23 C 5.841875 6.581593 7.313089 7.199686 6.075125 24 C 6.881608 7.486347 8.297605 7.995342 6.883443 25 C 6.898657 7.268442 8.146103 7.660107 6.554731 26 C 5.874596 6.065257 6.955027 6.422718 5.289267 27 C 4.616589 4.905133 5.743132 5.402492 4.180407 28 H 3.917346 3.974413 4.818365 4.453701 3.168530 29 H 6.232245 6.199399 7.111478 6.427273 5.357059 30 H 7.884009 8.186141 9.088919 8.506599 7.442335 31 H 7.856481 8.527445 9.328544 9.037976 7.951929 32 H 6.179836 7.074015 7.721815 7.756460 6.674134 33 H 3.975998 5.010307 5.204312 5.950886 4.978976 34 H 5.074613 6.398731 6.721514 7.133907 6.572563 35 H 5.567080 6.940478 7.507341 7.401267 7.173875 36 C 5.411728 6.566219 7.364226 6.927432 6.548108 37 C 5.060086 6.016020 6.943705 6.226617 5.915856 38 C 6.223130 7.021628 8.015970 7.116358 6.822216 39 C 7.466938 8.338784 9.304396 8.479275 8.131748 40 C 7.715746 8.750418 9.630083 9.011511 8.608970 41 C 6.811015 7.965891 8.758081 8.325015 7.911649 42 H 7.326642 8.562224 9.268739 8.995053 8.556568 43 H 8.770025 9.822754 10.688788 10.096469 9.672870 44 H 8.376310 9.160524 10.160218 9.235891 8.904347 45 H 6.304896 6.911750 7.960255 6.880286 6.655030 46 H 4.094799 4.981149 5.939743 5.151083 4.907177 21 22 23 24 25 21 H 0.000000 22 C 2.143136 0.000000 23 C 3.350597 1.409167 0.000000 24 C 4.496820 2.431714 1.390454 0.000000 25 C 4.769844 2.809856 2.416466 1.397462 0.000000 26 C 4.025352 2.432666 2.793067 2.419579 1.397848 27 C 2.677123 1.409300 2.423751 2.792128 2.416539 28 H 2.511641 2.160228 3.408298 3.878472 3.401449 29 H 4.728007 3.414534 3.879551 3.405606 2.158966 30 H 5.831518 3.896602 3.400442 2.157420 1.086747 31 H 5.430723 3.413317 2.147051 1.086265 2.158023 32 H 3.666084 2.157224 1.085176 2.151885 3.401357 33 H 2.288642 3.446772 4.082006 5.464746 6.205849 34 H 4.159449 4.359230 4.471371 5.773199 6.772220 35 H 5.264188 4.720407 4.615739 5.621746 6.554802 36 C 4.716958 3.428601 3.198530 3.900452 4.659363 37 C 4.649673 3.204737 3.259995 3.693187 4.031162 38 C 5.704549 3.959607 3.751062 3.656378 3.761153 39 C 6.654135 4.758811 4.143002 3.825632 4.171855 40 C 6.708907 4.915393 4.095179 4.021921 4.776984 41 C 5.844342 4.336899 3.659067 4.063918 4.999493 42 H 6.255409 4.934152 4.174050 4.695428 5.792372 43 H 7.636061 5.813367 4.836273 4.628890 5.447546 44 H 7.550014 5.575745 4.908621 4.321399 4.471972 45 H 6.000469 4.313336 4.304135 4.044741 3.757713 46 H 4.112662 3.026725 3.539358 4.106541 4.222604 26 27 28 29 30 26 C 0.000000 27 C 1.391142 0.000000 28 H 2.151355 1.086386 0.000000 29 H 1.086496 2.148198 2.473677 0.000000 30 H 2.157975 3.400876 4.298459 2.488298 0.000000 31 H 3.405193 3.878364 4.964722 4.305102 2.486841 32 H 3.878121 3.405866 4.303111 4.964614 4.298383 33 H 5.819593 4.544731 4.612323 6.690900 7.283225 34 H 6.708258 5.632562 5.938361 7.675925 7.777486 35 H 6.634750 5.818639 6.233504 7.551705 7.430407 36 C 4.820853 4.286993 4.873127 5.699150 5.459444 37 C 3.984310 3.602902 4.106469 4.700292 4.776093 38 C 3.960044 4.064287 4.677371 4.525971 4.219409 39 C 4.773170 5.046457 5.814615 5.398616 4.430173 40 C 5.489183 5.557268 6.382269 6.285417 5.152486 41 C 5.512703 5.234923 5.981050 6.417356 5.624343 42 H 6.361465 5.999002 6.748544 7.322111 6.430877 43 H 6.322914 6.489607 7.368035 7.114147 5.685917 44 H 5.181489 5.695225 6.474186 5.665162 4.467662 45 H 3.756235 4.050638 4.534432 4.070078 4.078888 46 H 3.803761 3.199277 3.434953 4.404563 5.042981 31 32 33 34 35 31 H 0.000000 32 H 2.475103 0.000000 33 H 6.135270 3.760097 0.000000 34 H 6.178767 3.808581 2.273666 0.000000 35 H 5.915106 4.097358 4.075754 2.201105 0.000000 36 C 4.271285 3.080038 4.489992 3.505382 2.130084 37 C 4.261928 3.592476 5.046482 4.568984 3.358136 38 C 4.052473 4.217579 6.323911 5.843540 4.480808 39 C 3.834644 4.398405 7.035883 6.255491 4.727856 40 C 3.838050 3.992296 6.657031 5.532966 3.950561 41 C 4.067614 3.334098 5.462499 4.163914 2.597291 42 H 4.570031 3.577436 5.493604 3.874676 2.392775 43 H 4.202121 4.617273 7.468869 6.205225 4.627251 44 H 4.196655 5.235464 8.065760 7.329923 5.785076 45 H 4.541458 4.958745 6.931772 6.695485 5.424363 46 H 4.869039 4.009245 4.759107 4.648299 3.742076 36 37 38 39 40 36 C 0.000000 37 C 1.400958 0.000000 38 C 2.429555 1.395901 0.000000 39 C 2.822664 2.425817 1.394400 0.000000 40 C 2.441497 2.790745 2.407157 1.395653 0.000000 41 C 1.406635 2.407107 2.773377 2.415425 1.393931 42 H 2.157513 3.393632 3.860977 3.397656 2.148778 43 H 3.420442 3.877744 3.397189 2.159489 1.087072 44 H 3.909637 3.410917 2.158600 1.086981 2.159241 45 H 3.405840 2.145322 1.086496 2.155790 3.395561 46 H 2.165766 1.083417 2.137778 3.394907 3.873767 41 42 43 44 45 41 C 0.000000 42 H 1.087673 0.000000 43 H 2.150524 2.466852 0.000000 44 H 3.402761 4.297051 2.494338 0.000000 45 H 3.859802 4.947394 4.301456 2.490323 0.000000 46 H 3.400876 4.305250 4.960816 4.288221 2.442243 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.588320 1.384679 1.087230 2 6 0 -0.510698 0.570498 2.247689 3 6 0 -0.029195 -0.750610 2.429156 4 6 0 0.847195 -1.530917 1.708549 5 6 0 -1.639713 -0.803916 -0.255219 6 6 0 -1.917201 0.350137 0.145463 7 6 0 -3.165779 1.151479 0.212498 8 8 0 -3.444319 1.957907 1.077590 9 8 0 -3.983954 0.851749 -0.814544 10 6 0 -5.241053 1.552368 -0.818510 11 1 0 -5.761762 1.207081 -1.711964 12 1 0 -5.817398 1.313017 0.079108 13 1 0 -5.079721 2.632757 -0.860301 14 6 0 -1.336615 -2.082449 -0.771462 15 8 0 -0.595092 -2.289892 -1.726144 16 8 0 -1.985192 -3.066860 -0.086689 17 6 0 -1.748715 -4.392226 -0.577813 18 1 0 -2.369329 -5.041284 0.041442 19 1 0 -2.035086 -4.477179 -1.629587 20 1 0 -0.693831 -4.666432 -0.477490 21 1 0 0.729025 -2.607000 1.848442 22 6 0 2.037509 -1.161609 0.958640 23 6 0 2.810080 -0.036774 1.310252 24 6 0 4.009326 0.229554 0.658916 25 6 0 4.456858 -0.614099 -0.361313 26 6 0 3.700478 -1.732771 -0.722482 27 6 0 2.509400 -2.012891 -0.060559 28 1 0 1.918991 -2.878801 -0.346653 29 1 0 4.042863 -2.390153 -1.516897 30 1 0 5.393724 -0.403107 -0.870020 31 1 0 4.596488 1.097195 0.945989 32 1 0 2.469042 0.608984 2.112932 33 1 0 -0.586824 -1.299495 3.188909 34 1 0 -1.221625 0.876766 3.014354 35 1 0 -1.191129 2.264390 1.306011 36 6 0 0.467771 1.754437 0.070999 37 6 0 0.837903 1.017744 -1.061684 38 6 0 1.793235 1.513092 -1.950791 39 6 0 2.401082 2.748369 -1.729513 40 6 0 2.036704 3.496971 -0.609391 41 6 0 1.070799 3.009645 0.269577 42 1 0 0.781789 3.606952 1.131395 43 1 0 2.492307 4.466483 -0.424463 44 1 0 3.143448 3.128703 -2.426482 45 1 0 2.063815 0.919255 -2.819479 46 1 0 0.387358 0.054369 -1.268346 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2705248 0.1806840 0.1364261 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.0013307737 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.93D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.003146 0.002302 0.005345 Ang= -0.76 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12297318 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.000216611 0.000165457 0.002350648 2 6 0.000280413 0.001111848 -0.000944712 3 6 0.000313810 -0.000860320 -0.000009836 4 6 -0.002491533 -0.000233830 -0.000322203 5 6 0.006619099 -0.003114480 0.000291861 6 6 -0.007843194 0.000207935 -0.001945141 7 6 -0.001131136 -0.000318634 -0.001513195 8 8 -0.000141669 0.000697910 0.000711001 9 8 0.000934147 -0.000273579 -0.000051060 10 6 -0.000186661 0.000302061 0.000497887 11 1 0.000237711 0.000251684 0.000220357 12 1 0.000014263 0.000043438 0.000100586 13 1 0.000023710 0.000164095 0.000079612 14 6 0.000150542 0.001003642 0.000502785 15 8 0.000734554 -0.000259666 0.000712438 16 8 0.000950235 0.000786078 0.000006639 17 6 -0.000103616 -0.000509167 0.000134530 18 1 0.000426303 -0.000009826 0.000114059 19 1 0.000068102 0.000004685 -0.000023047 20 1 -0.000002384 0.000040492 0.000048935 21 1 -0.000435514 -0.000043870 -0.000608003 22 6 0.000981485 0.000195941 -0.000349882 23 6 -0.000214869 0.000111027 -0.000474488 24 6 0.000046574 0.000076052 0.000072250 25 6 0.000129624 -0.000051139 -0.000238478 26 6 0.000156203 0.000153914 -0.000240638 27 6 0.000332733 0.000721290 0.000631859 28 1 -0.000036432 0.000037146 -0.000035226 29 1 0.000035011 0.000119738 -0.000018688 30 1 0.000046442 0.000007714 0.000161000 31 1 0.000040493 0.000003578 0.000051554 32 1 0.000139249 0.000034393 0.000273314 33 1 -0.000260177 -0.000579872 -0.000022130 34 1 0.000479409 0.000032082 -0.000095417 35 1 -0.000118033 0.000079274 0.000099090 36 6 0.000697182 -0.000418416 -0.000441058 37 6 0.000054708 0.000258656 0.000636313 38 6 -0.000057709 0.000006383 0.000264937 39 6 -0.000056814 -0.000168901 -0.000202103 40 6 -0.000165121 -0.000056224 0.000064039 41 6 -0.000052715 0.000244188 0.000052732 42 1 -0.000109972 -0.000043006 -0.000121175 43 1 -0.000038971 -0.000015845 -0.000031488 44 1 -0.000021008 -0.000024465 0.000021570 45 1 -0.000032182 -0.000139259 -0.000092694 46 1 -0.000175679 0.000259795 -0.000319334 ------------------------------------------------------------------- Cartesian Forces: Max 0.007843194 RMS 0.001044100 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008043584 RMS 0.000694506 Search for a saddle point. Step number 60 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01512 -0.00069 0.00183 0.00496 0.01060 Eigenvalues --- 0.01173 0.01198 0.01273 0.01477 0.01607 Eigenvalues --- 0.01744 0.01854 0.01926 0.01995 0.02101 Eigenvalues --- 0.02119 0.02124 0.02132 0.02138 0.02149 Eigenvalues --- 0.02151 0.02152 0.02158 0.02162 0.02166 Eigenvalues --- 0.02174 0.02202 0.02252 0.02302 0.02405 Eigenvalues --- 0.02525 0.02658 0.03103 0.04188 0.04685 Eigenvalues --- 0.05215 0.05654 0.06645 0.06804 0.07295 Eigenvalues --- 0.07847 0.08123 0.09148 0.10165 0.10174 Eigenvalues --- 0.10637 0.10644 0.12964 0.14274 0.15724 Eigenvalues --- 0.15975 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16006 Eigenvalues --- 0.16011 0.16015 0.16021 0.16028 0.16060 Eigenvalues --- 0.16086 0.16155 0.18608 0.20907 0.22001 Eigenvalues --- 0.22010 0.22028 0.22035 0.22639 0.23527 Eigenvalues --- 0.23826 0.24824 0.24967 0.25046 0.25097 Eigenvalues --- 0.25235 0.26039 0.28928 0.29965 0.31635 Eigenvalues --- 0.32504 0.33166 0.34424 0.34439 0.34444 Eigenvalues --- 0.34453 0.34459 0.34515 0.34755 0.34760 Eigenvalues --- 0.34778 0.34780 0.34892 0.35086 0.35149 Eigenvalues --- 0.35153 0.35175 0.35180 0.35183 0.35188 Eigenvalues --- 0.35216 0.35469 0.36030 0.36515 0.37969 Eigenvalues --- 0.38452 0.39832 0.40121 0.41605 0.41774 Eigenvalues --- 0.42036 0.42174 0.45079 0.45345 0.45738 Eigenvalues --- 0.45940 0.46396 0.46416 0.46471 0.46741 Eigenvalues --- 0.47875 0.54788 0.55243 0.62202 0.65183 Eigenvalues --- 0.96871 0.97843 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D14 D5 1 -0.62661 -0.43132 0.24810 0.21865 -0.21463 D6 D25 A24 D15 D28 1 -0.16750 0.14204 -0.13732 0.12073 0.10505 RFO step: Lambda0=1.622592469D-05 Lambda=-8.09653340D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01304473 RMS(Int)= 0.03820988 Iteration 2 RMS(Cart)= 0.00999718 RMS(Int)= 0.02386196 Iteration 3 RMS(Cart)= 0.00682579 RMS(Int)= 0.00886853 Iteration 4 RMS(Cart)= 0.00496105 RMS(Int)= 0.00181804 Iteration 5 RMS(Cart)= 0.00239093 RMS(Int)= 0.00095219 Iteration 6 RMS(Cart)= 0.00012371 RMS(Int)= 0.00094836 Iteration 7 RMS(Cart)= 0.00000312 RMS(Int)= 0.00094836 Iteration 8 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68286 -0.00189 0.00000 -0.00603 -0.00592 2.67695 R2 3.64630 0.00052 0.00000 -0.01912 -0.01977 3.62653 R3 2.05723 0.00002 0.00000 -0.00028 -0.00028 2.05695 R4 2.85641 -0.00001 0.00000 0.00051 0.00051 2.85692 R5 2.67922 -0.00080 0.00000 -0.00721 -0.00748 2.67174 R6 2.05884 -0.00039 0.00000 -0.00138 -0.00138 2.05746 R7 2.60221 -0.00010 0.00000 0.00044 -0.00026 2.60195 R8 2.06097 0.00047 0.00000 0.00222 0.00222 2.06319 R9 6.14368 -0.00002 0.00000 -0.01088 -0.01022 6.13346 R10 2.06274 -0.00063 0.00000 -0.00237 -0.00237 2.06037 R11 2.74862 0.00179 0.00000 0.00569 0.00569 2.75431 R12 2.36735 0.00804 0.00000 0.02340 0.02364 2.39099 R13 2.66781 0.00254 0.00000 0.00969 0.00969 2.67750 R14 2.80648 -0.00041 0.00000 -0.00010 -0.00010 2.80637 R15 2.29607 0.00010 0.00000 0.00049 0.00049 2.29656 R16 2.54522 -0.00022 0.00000 -0.00077 -0.00077 2.54444 R17 2.71962 -0.00106 0.00000 -0.00397 -0.00397 2.71564 R18 2.06025 -0.00007 0.00000 -0.00030 -0.00030 2.05995 R19 2.06593 0.00002 0.00000 0.00015 0.00015 2.06608 R20 2.06579 0.00002 0.00000 0.00015 0.00015 2.06594 R21 2.31775 0.00017 0.00000 0.00058 0.00058 2.31834 R22 2.57630 0.00013 0.00000 0.00111 0.00111 2.57741 R23 2.70813 0.00050 0.00000 0.00191 0.00191 2.71004 R24 2.06137 0.00007 0.00000 0.00037 0.00037 2.06174 R25 2.06617 0.00006 0.00000 0.00034 0.00034 2.06650 R26 2.06840 0.00006 0.00000 0.00013 0.00013 2.06852 R27 2.66294 0.00024 0.00000 0.00105 0.00105 2.66399 R28 2.66319 0.00079 0.00000 0.00301 0.00300 2.66620 R29 2.62758 0.00024 0.00000 0.00043 0.00044 2.62802 R30 2.05068 -0.00012 0.00000 -0.00039 -0.00039 2.05029 R31 2.64082 0.00007 0.00000 0.00034 0.00034 2.64116 R32 2.05274 -0.00003 0.00000 -0.00012 -0.00012 2.05262 R33 2.64155 -0.00023 0.00000 -0.00062 -0.00062 2.64093 R34 2.05366 -0.00000 0.00000 -0.00001 -0.00001 2.05364 R35 2.62888 0.00022 0.00000 0.00047 0.00046 2.62934 R36 2.05318 0.00006 0.00000 0.00020 0.00020 2.05338 R37 2.05297 -0.00005 0.00000 -0.00016 -0.00016 2.05281 R38 2.64743 -0.00023 0.00000 -0.00174 -0.00174 2.64569 R39 2.65816 0.00027 0.00000 0.00100 0.00100 2.65916 R40 2.63787 -0.00017 0.00000 -0.00073 -0.00073 2.63714 R41 2.04736 -0.00036 0.00000 -0.00105 -0.00105 2.04631 R42 2.63503 0.00005 0.00000 0.00024 0.00024 2.63528 R43 2.05318 -0.00004 0.00000 -0.00019 -0.00019 2.05298 R44 2.63740 -0.00007 0.00000 -0.00032 -0.00032 2.63708 R45 2.05410 -0.00004 0.00000 -0.00017 -0.00017 2.05392 R46 2.63415 -0.00028 0.00000 -0.00077 -0.00077 2.63338 R47 2.05427 0.00002 0.00000 0.00009 0.00009 2.05435 R48 2.05540 0.00009 0.00000 0.00021 0.00021 2.05562 A1 1.70028 -0.00015 0.00000 -0.00077 -0.00129 1.69900 A2 1.90649 0.00000 0.00000 -0.00225 -0.00240 1.90409 A3 2.28053 0.00010 0.00000 0.00327 0.00347 2.28399 A4 1.72136 -0.00035 0.00000 -0.00484 -0.00495 1.71641 A5 1.85897 0.00057 0.00000 0.01255 0.01294 1.87191 A6 1.90109 -0.00023 0.00000 -0.00734 -0.00736 1.89373 A7 2.28838 0.00079 0.00000 -0.00766 -0.00812 2.28026 A8 1.95876 -0.00032 0.00000 0.00146 0.00160 1.96036 A9 1.97522 -0.00039 0.00000 -0.00016 0.00004 1.97525 A10 2.31473 -0.00032 0.00000 -0.01168 -0.01378 2.30094 A11 1.96544 -0.00012 0.00000 0.00215 0.00327 1.96872 A12 1.98752 0.00050 0.00000 0.00890 0.00991 1.99743 A13 1.26877 0.00062 0.00000 0.00722 0.00770 1.27646 A14 2.00718 -0.00052 0.00000 -0.00825 -0.00742 1.99975 A15 2.27412 0.00083 0.00000 0.01956 0.01857 2.29269 A16 1.78754 -0.00075 0.00000 -0.02060 -0.02117 1.76637 A17 1.83154 0.00014 0.00000 0.00259 0.00255 1.83409 A18 1.98775 -0.00030 0.00000 -0.00913 -0.00910 1.97865 A19 1.75406 -0.00157 0.00000 -0.01839 -0.02072 1.73334 A20 1.42441 0.00074 0.00000 0.00217 -0.00435 1.42005 A21 3.09270 0.00109 0.00000 0.03643 0.03625 3.12896 A22 2.09148 -0.00025 0.00000 -0.00062 0.00100 2.09248 A23 1.84178 -0.00072 0.00000 0.00161 -0.00005 1.84173 A24 2.34302 0.00097 0.00000 0.00564 0.00407 2.34708 A25 2.19321 -0.00067 0.00000 -0.00003 -0.00004 2.19316 A26 1.93501 -0.00096 0.00000 -0.00518 -0.00519 1.92981 A27 2.15480 0.00162 0.00000 0.00504 0.00502 2.15982 A28 2.00907 -0.00089 0.00000 -0.00571 -0.00571 2.00336 A29 1.83928 -0.00057 0.00000 -0.00479 -0.00479 1.83449 A30 1.93013 -0.00001 0.00000 -0.00006 -0.00006 1.93007 A31 1.93085 -0.00016 0.00000 -0.00126 -0.00126 1.92959 A32 1.93022 0.00026 0.00000 0.00230 0.00230 1.93251 A33 1.93068 0.00028 0.00000 0.00193 0.00193 1.93261 A34 1.90241 0.00018 0.00000 0.00172 0.00172 1.90413 A35 2.17440 0.00046 0.00000 0.00532 0.00532 2.17972 A36 1.94779 0.00143 0.00000 0.00595 0.00594 1.95372 A37 2.16092 -0.00189 0.00000 -0.01118 -0.01119 2.14973 A38 2.00111 0.00028 0.00000 0.00095 0.00095 2.00206 A39 1.83574 0.00069 0.00000 0.00647 0.00647 1.84221 A40 1.93725 -0.00005 0.00000 -0.00056 -0.00056 1.93669 A41 1.93833 -0.00015 0.00000 -0.00106 -0.00106 1.93727 A42 1.92927 -0.00021 0.00000 -0.00173 -0.00173 1.92754 A43 1.92540 -0.00020 0.00000 -0.00129 -0.00129 1.92411 A44 1.89772 -0.00007 0.00000 -0.00169 -0.00169 1.89603 A45 2.12080 0.00006 0.00000 0.00135 0.00135 2.12215 A46 2.08692 0.00050 0.00000 0.00121 0.00120 2.08812 A47 2.07036 -0.00056 0.00000 -0.00316 -0.00316 2.06720 A48 2.10466 0.00011 0.00000 0.00080 0.00077 2.10543 A49 2.07976 -0.00009 0.00000 -0.00077 -0.00080 2.07895 A50 2.09851 -0.00002 0.00000 -0.00036 -0.00040 2.09812 A51 2.09735 0.00020 0.00000 0.00095 0.00095 2.09830 A52 2.08909 -0.00007 0.00000 -0.00020 -0.00020 2.08889 A53 2.09675 -0.00012 0.00000 -0.00075 -0.00075 2.09600 A54 2.09264 -0.00000 0.00000 -0.00026 -0.00028 2.09236 A55 2.09510 0.00004 0.00000 0.00041 0.00040 2.09550 A56 2.09544 -0.00004 0.00000 -0.00019 -0.00020 2.09524 A57 2.09612 -0.00009 0.00000 -0.00084 -0.00086 2.09526 A58 2.09741 -0.00007 0.00000 -0.00056 -0.00056 2.09685 A59 2.08964 0.00016 0.00000 0.00137 0.00137 2.09101 A60 2.10501 0.00035 0.00000 0.00226 0.00224 2.10724 A61 2.08281 -0.00017 0.00000 -0.00161 -0.00162 2.08119 A62 2.09497 -0.00018 0.00000 -0.00086 -0.00087 2.09410 A63 2.21370 0.00104 0.00000 0.00446 0.00445 2.21815 A64 2.00744 -0.00101 0.00000 -0.00422 -0.00423 2.00322 A65 2.06022 -0.00003 0.00000 -0.00054 -0.00053 2.05969 A66 2.10503 -0.00010 0.00000 0.00010 0.00009 2.10512 A67 2.10824 0.00022 0.00000 0.00084 0.00080 2.10904 A68 2.06991 -0.00012 0.00000 -0.00098 -0.00101 2.06890 A69 2.10787 0.00011 0.00000 0.00039 0.00038 2.10825 A70 2.07801 -0.00014 0.00000 -0.00099 -0.00101 2.07700 A71 2.09729 0.00003 0.00000 0.00066 0.00064 2.09793 A72 2.08142 0.00004 0.00000 0.00017 0.00017 2.08159 A73 2.10126 -0.00000 0.00000 -0.00005 -0.00005 2.10121 A74 2.10046 -0.00004 0.00000 -0.00011 -0.00011 2.10034 A75 2.09378 -0.00017 0.00000 -0.00111 -0.00112 2.09267 A76 2.10074 0.00011 0.00000 0.00083 0.00083 2.10157 A77 2.08857 0.00006 0.00000 0.00022 0.00021 2.08878 A78 2.11766 0.00014 0.00000 0.00115 0.00114 2.11880 A79 2.08058 -0.00003 0.00000 -0.00009 -0.00011 2.08047 A80 2.08491 -0.00011 0.00000 -0.00098 -0.00100 2.08391 D1 1.17484 0.00061 0.00000 -0.00053 0.00000 1.17485 D2 -1.56636 0.00051 0.00000 0.01915 0.01941 -1.54695 D3 2.95275 0.00018 0.00000 -0.00652 -0.00632 2.94643 D4 0.21155 0.00008 0.00000 0.01316 0.01309 0.22464 D5 -0.90770 -0.00014 0.00000 -0.02013 -0.01987 -0.92757 D6 2.63429 -0.00023 0.00000 -0.00045 -0.00046 2.63383 D7 -1.16039 -0.00000 0.00000 -0.03853 -0.03860 -1.19898 D8 1.87254 0.00009 0.00000 0.01384 0.01328 1.88582 D9 -3.09492 0.00010 0.00000 -0.03510 -0.03489 -3.12981 D10 -0.06199 0.00018 0.00000 0.01728 0.01699 -0.04500 D11 1.21998 0.00032 0.00000 -0.02892 -0.02870 1.19128 D12 -2.03027 0.00040 0.00000 0.02346 0.02317 -2.00710 D13 1.49526 0.00009 0.00000 -0.00415 -0.00415 1.49111 D14 -1.71289 0.00007 0.00000 -0.00965 -0.00966 -1.72255 D15 -0.52246 -0.00039 0.00000 -0.01914 -0.01916 -0.54162 D16 2.55258 -0.00041 0.00000 -0.02465 -0.02467 2.52791 D17 -2.36355 -0.00015 0.00000 -0.01621 -0.01618 -2.37973 D18 0.71149 -0.00017 0.00000 -0.02171 -0.02169 0.68980 D19 0.38740 0.00005 0.00000 0.01683 0.01683 0.40423 D20 -2.54993 -0.00034 0.00000 0.01953 0.01911 -2.53081 D21 3.12568 0.00016 0.00000 -0.00272 -0.00246 3.12322 D22 0.18835 -0.00023 0.00000 -0.00002 -0.00017 0.18818 D23 -1.05902 -0.00098 0.00000 -0.00964 -0.01078 -1.06980 D24 -2.73323 -0.00054 0.00000 0.00839 0.00789 -2.72534 D25 0.60173 -0.00048 0.00000 -0.00487 -0.00514 0.59659 D26 1.87634 -0.00064 0.00000 -0.01300 -0.01374 1.86259 D27 0.20212 -0.00020 0.00000 0.00503 0.00493 0.20705 D28 -2.74610 -0.00015 0.00000 -0.00823 -0.00811 -2.75420 D29 0.59741 -0.00019 0.00000 -0.01061 -0.00724 0.59017 D30 -2.57673 0.00054 0.00000 0.02681 0.02072 -2.55600 D31 2.56309 -0.00049 0.00000 -0.01345 -0.00907 2.55401 D32 -0.61105 0.00024 0.00000 0.02397 0.01889 -0.59216 D33 -1.63957 -0.00109 0.00000 -0.03138 -0.02704 -1.66662 D34 1.46948 -0.00037 0.00000 0.00604 0.00092 1.47040 D35 0.49545 -0.00040 0.00000 -0.01635 -0.01663 0.47881 D36 -2.75608 -0.00053 0.00000 -0.02293 -0.02322 -2.77931 D37 1.88791 0.00062 0.00000 -0.00243 -0.00202 1.88589 D38 -1.36363 0.00049 0.00000 -0.00901 -0.00861 -1.37223 D39 -2.45449 -0.00033 0.00000 -0.02953 -0.02965 -2.48414 D40 0.57716 -0.00046 0.00000 -0.03611 -0.03624 0.54092 D41 0.37906 -0.00006 0.00000 0.02727 0.02563 0.40469 D42 -2.61614 -0.00001 0.00000 -0.04277 -0.04404 -2.66019 D43 -2.04351 0.00005 0.00000 -0.32694 -0.32707 -2.37058 D44 1.24447 0.00010 0.00000 -0.39698 -0.39674 0.84773 D45 -1.63551 0.00029 0.00000 0.02569 0.02554 -1.60996 D46 1.51940 0.00016 0.00000 0.01876 0.01858 1.53798 D47 0.79241 0.00002 0.00000 0.37343 0.37361 1.16602 D48 -2.33587 -0.00011 0.00000 0.36650 0.36665 -1.96922 D49 -0.45977 0.00015 0.00000 0.06953 0.06960 -0.39017 D50 2.70147 0.00037 0.00000 0.07913 0.07919 2.78066 D51 2.55012 0.00011 0.00000 0.13235 0.13229 2.68241 D52 -0.57183 0.00033 0.00000 0.14196 0.14188 -0.42995 D53 3.11350 -0.00012 0.00000 -0.00066 -0.00067 3.11283 D54 -0.00896 0.00013 0.00000 0.00876 0.00877 -0.00019 D55 3.12597 -0.00002 0.00000 0.00396 0.00397 3.12994 D56 -1.07084 -0.00004 0.00000 0.00386 0.00386 -1.06698 D57 1.03867 0.00007 0.00000 0.00514 0.00514 1.04381 D58 3.11675 -0.00001 0.00000 -0.00392 -0.00395 3.11280 D59 -0.01165 -0.00017 0.00000 -0.01094 -0.01091 -0.02257 D60 -3.09601 0.00001 0.00000 -0.00163 -0.00164 -3.09764 D61 -1.00908 0.00015 0.00000 -0.00014 -0.00014 -1.00922 D62 1.10430 -0.00008 0.00000 -0.00338 -0.00338 1.10092 D63 3.03847 -0.00004 0.00000 -0.00240 -0.00240 3.03607 D64 -0.07899 0.00013 0.00000 0.01304 0.01304 -0.06595 D65 0.00580 0.00003 0.00000 0.00386 0.00385 0.00965 D66 -3.11165 0.00020 0.00000 0.01930 0.01929 -3.09236 D67 -3.05627 -0.00004 0.00000 -0.00605 -0.00605 -3.06233 D68 0.11564 0.00006 0.00000 0.00216 0.00215 0.11779 D69 -0.02144 -0.00013 0.00000 -0.01216 -0.01216 -0.03360 D70 -3.13271 -0.00003 0.00000 -0.00396 -0.00396 -3.13667 D71 0.00798 0.00007 0.00000 0.00587 0.00586 0.01384 D72 -3.13475 0.00010 0.00000 0.00789 0.00789 -3.12686 D73 3.12517 -0.00010 0.00000 -0.00974 -0.00975 3.11542 D74 -0.01756 -0.00008 0.00000 -0.00772 -0.00772 -0.02528 D75 -0.00639 -0.00008 0.00000 -0.00748 -0.00748 -0.01387 D76 3.13995 0.00005 0.00000 0.00207 0.00207 -3.14116 D77 3.13635 -0.00010 0.00000 -0.00952 -0.00952 3.12682 D78 -0.00050 0.00003 0.00000 0.00003 0.00003 -0.00047 D79 -0.00920 -0.00002 0.00000 -0.00077 -0.00076 -0.00997 D80 3.13866 0.00006 0.00000 0.00526 0.00526 -3.13927 D81 3.12764 -0.00015 0.00000 -0.01032 -0.01031 3.11733 D82 -0.00768 -0.00007 0.00000 -0.00429 -0.00429 -0.01198 D83 0.02329 0.00013 0.00000 0.01071 0.01072 0.03401 D84 3.13434 0.00003 0.00000 0.00244 0.00244 3.13679 D85 -3.12455 0.00005 0.00000 0.00471 0.00471 -3.11983 D86 -0.01349 -0.00005 0.00000 -0.00356 -0.00356 -0.01705 D87 3.09033 -0.00017 0.00000 -0.01048 -0.01049 3.07984 D88 -0.04755 0.00004 0.00000 0.00282 0.00281 -0.04474 D89 0.01708 -0.00011 0.00000 -0.00471 -0.00471 0.01237 D90 -3.12081 0.00009 0.00000 0.00859 0.00860 -3.11221 D91 -3.11238 0.00009 0.00000 0.01121 0.01120 -3.10118 D92 0.03778 -0.00006 0.00000 0.00025 0.00024 0.03802 D93 -0.03113 0.00012 0.00000 0.00644 0.00644 -0.02469 D94 3.11903 -0.00003 0.00000 -0.00452 -0.00452 3.11451 D95 0.00264 0.00001 0.00000 -0.00118 -0.00118 0.00146 D96 3.13811 0.00015 0.00000 0.00894 0.00893 -3.13614 D97 3.14061 -0.00019 0.00000 -0.01419 -0.01418 3.12642 D98 -0.00711 -0.00005 0.00000 -0.00407 -0.00407 -0.01118 D99 -0.00902 0.00008 0.00000 0.00545 0.00545 -0.00357 D100 -3.14039 0.00005 0.00000 0.00469 0.00469 -3.13570 D101 3.13876 -0.00007 0.00000 -0.00478 -0.00478 3.13399 D102 0.00739 -0.00009 0.00000 -0.00554 -0.00554 0.00185 D103 -0.00478 -0.00006 0.00000 -0.00371 -0.00371 -0.00849 D104 -3.13157 -0.00000 0.00000 0.00114 0.00114 -3.13043 D105 3.12660 -0.00004 0.00000 -0.00295 -0.00295 3.12365 D106 -0.00019 0.00002 0.00000 0.00191 0.00191 0.00171 D107 0.02530 -0.00004 0.00000 -0.00228 -0.00228 0.02302 D108 -3.12488 0.00011 0.00000 0.00871 0.00870 -3.11618 D109 -3.13099 -0.00010 0.00000 -0.00710 -0.00710 -3.13809 D110 0.00202 0.00005 0.00000 0.00389 0.00389 0.00591 Item Value Threshold Converged? Maximum Force 0.008044 0.000450 NO RMS Force 0.000695 0.000300 NO Maximum Displacement 0.193857 0.001800 NO RMS Displacement 0.036587 0.001200 NO Predicted change in Energy=-5.843799D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.339409 -0.180441 -0.319689 2 6 0 0.215748 -0.622148 1.020572 3 6 0 1.168328 -0.676849 2.063882 4 6 0 2.338340 0.017191 2.276504 5 6 0 2.705941 -1.619196 -0.502273 6 6 0 1.515586 -1.569373 -0.928243 7 6 0 0.688231 -2.433728 -1.807904 8 8 0 -0.523826 -2.518112 -1.781048 9 8 0 1.470171 -3.154950 -2.633354 10 6 0 0.761329 -4.053694 -3.502225 11 1 0 1.533174 -4.539535 -4.099287 12 1 0 0.201902 -4.790468 -2.919507 13 1 0 0.067385 -3.501855 -4.141840 14 6 0 4.044650 -1.678150 -0.041929 15 8 0 4.920655 -0.867541 -0.325819 16 8 0 4.260373 -2.759545 0.760747 17 6 0 5.608121 -2.897767 1.230947 18 1 0 5.622070 -3.821349 1.811586 19 1 0 6.309667 -2.961870 0.394546 20 1 0 5.892418 -2.049522 1.861690 21 1 0 3.057273 -0.491937 2.918903 22 6 0 2.715051 1.389453 1.961303 23 6 0 1.754278 2.417294 1.873099 24 6 0 2.145761 3.739840 1.695270 25 6 0 3.500895 4.063692 1.585102 26 6 0 4.466540 3.057068 1.670548 27 6 0 4.079989 1.736468 1.876829 28 1 0 4.831231 0.954246 1.938605 29 1 0 5.521358 3.304426 1.587625 30 1 0 3.803918 5.098100 1.446593 31 1 0 1.393090 4.521247 1.643111 32 1 0 0.703855 2.168885 1.982924 33 1 0 1.028744 -1.538676 2.719458 34 1 0 -0.601348 -1.330168 1.148882 35 1 0 -0.550350 -0.472617 -0.874464 36 6 0 0.852817 1.122938 -0.888203 37 6 0 2.183487 1.455877 -1.168507 38 6 0 2.500181 2.678026 -1.763080 39 6 0 1.500245 3.593781 -2.089011 40 6 0 0.168863 3.275291 -1.818167 41 6 0 -0.147723 2.048660 -1.237597 42 1 0 -1.190041 1.798936 -1.051883 43 1 0 -0.626388 3.970962 -2.073982 44 1 0 1.753826 4.541451 -2.556929 45 1 0 3.541007 2.907327 -1.973680 46 1 0 2.987438 0.766101 -0.943867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416579 0.000000 3 C 2.571953 1.413823 0.000000 4 C 3.282530 2.547845 1.376891 0.000000 5 C 2.775578 3.084514 3.136467 3.245689 0.000000 6 C 1.919080 2.526796 3.141656 3.669403 1.265258 7 C 2.722823 3.391953 4.278767 5.041057 2.537576 8 O 2.888850 3.462763 4.586624 5.575257 3.588135 9 O 3.934384 4.619507 5.319410 5.909560 2.902960 10 C 5.030770 5.703408 6.523057 7.242429 4.325276 11 H 5.891701 6.579856 7.282727 7.877992 4.779360 12 H 5.294366 5.735792 6.533759 7.394355 4.708524 13 H 5.070959 5.913140 6.906788 7.663945 4.873687 14 C 4.006133 4.111514 3.702739 3.340780 1.416875 15 O 4.632490 4.899912 4.452752 3.771364 2.345438 16 O 4.815920 4.582027 3.949244 3.701621 2.304750 17 C 6.127615 5.856654 5.033689 4.503515 3.614062 18 H 6.760551 6.331580 5.457778 5.072812 4.325184 19 H 6.624988 6.557596 5.868678 5.309239 3.948911 20 H 6.252023 5.913498 4.923631 4.132172 3.990882 21 H 4.239375 3.419778 2.081674 1.090300 3.619198 22 C 3.648447 3.343356 2.583115 1.457521 3.888606 23 C 3.682173 3.511706 3.154910 2.502870 4.779258 24 C 4.763567 4.817375 4.538545 3.772669 5.819129 25 C 5.624579 5.750476 5.304982 4.266584 6.106088 26 C 5.610323 5.659357 4.997504 3.759956 5.448697 27 C 4.742486 4.607451 3.786405 2.479717 4.336890 28 H 5.154016 4.962911 4.011612 2.684540 4.134894 29 H 6.529528 6.624879 5.918297 4.627318 6.044526 30 H 6.556338 6.765921 6.377885 5.352785 7.079950 31 H 5.202759 5.313022 5.219940 4.645558 6.635608 32 H 3.309710 2.992362 2.884526 2.717998 4.953192 33 H 3.399470 2.094564 1.091791 2.081339 3.633046 34 H 2.088922 1.088762 2.096617 3.424715 3.707831 35 H 1.088491 2.049494 3.410197 4.302678 3.472262 36 C 1.511818 2.663570 3.471828 3.666719 3.332013 37 C 2.607423 3.603089 4.003425 3.736562 3.189498 38 C 3.863049 4.884517 5.260671 4.839884 4.483090 39 C 4.326984 5.393838 5.966152 5.705446 5.580911 40 C 3.770491 4.821894 5.629267 5.664642 5.667834 41 C 2.459419 3.516341 4.478857 4.759862 4.705026 42 H 2.606388 3.483240 4.625949 5.167422 5.211946 43 H 4.609171 5.601974 6.476502 6.583969 6.695115 44 H 5.413139 6.467375 6.994666 6.646251 6.563665 45 H 4.745548 5.699130 5.897273 5.278575 4.832368 46 H 2.880555 3.669948 3.799713 3.369419 2.442107 6 7 8 9 10 6 C 0.000000 7 C 1.485069 0.000000 8 O 2.405532 1.215287 0.000000 9 O 2.328845 1.346462 2.260091 0.000000 10 C 3.655972 2.345284 2.640471 1.437057 0.000000 11 H 4.344846 3.224715 3.700221 2.017425 1.090078 12 H 4.008285 2.650735 2.643174 2.089331 1.093322 13 H 4.019822 2.640757 2.624999 2.088942 1.093248 14 C 2.682080 3.867185 4.959944 3.940097 5.328889 15 O 3.528453 4.750046 5.872347 4.739494 6.127081 16 O 3.435557 4.411839 5.422875 4.411518 5.664897 17 C 4.814102 5.801316 6.842297 5.667592 6.872443 18 H 5.425980 6.274469 7.237228 6.118810 7.205371 19 H 5.164497 6.060551 7.185177 5.711934 6.867384 20 H 5.212574 6.379428 7.393058 6.401849 7.688717 21 H 4.282313 5.632550 6.246535 6.359095 7.693397 22 C 4.306141 5.738610 6.305917 6.581201 7.955817 23 C 4.878320 6.182124 6.549869 7.172081 8.470758 24 C 5.955476 7.246349 7.640252 8.168938 9.469413 25 C 6.479953 7.851118 8.417214 8.603953 9.963839 26 C 6.071722 7.518251 8.240140 8.129636 9.541966 27 C 5.037180 6.517041 7.257867 7.146949 8.571680 28 H 5.057764 6.532929 7.387133 7.006071 8.440747 29 H 6.791887 8.234996 9.044012 8.715063 10.134416 30 H 7.438515 8.776542 9.335616 9.497641 10.839902 31 H 6.612301 7.796026 8.059281 8.787383 10.020141 32 H 4.807117 5.962774 6.135359 7.088052 8.295219 33 H 3.680174 4.627534 4.860485 5.608903 6.716112 34 H 2.975412 3.409316 3.162547 4.682555 5.559431 35 H 2.339628 2.500270 2.237554 3.790925 4.631387 36 C 2.772978 3.677338 3.993690 4.661224 5.799914 37 C 3.107404 4.215881 4.847406 4.890227 6.150134 38 C 4.439233 5.423579 6.012055 5.986812 7.166889 39 C 5.292048 6.088452 6.445691 6.770715 7.811981 40 C 5.106506 5.732604 5.834785 6.611046 7.543281 41 C 3.994054 4.595201 4.614347 5.625236 6.572187 42 H 4.322177 4.692006 4.428593 5.841128 6.638171 43 H 6.049470 6.543629 6.496493 7.448966 8.268056 44 H 6.328629 7.095749 7.458359 7.702006 8.703744 45 H 5.023556 6.057449 6.781988 6.440088 7.649763 46 H 2.760621 4.033834 4.880154 4.531126 5.893316 11 12 13 14 15 11 H 0.000000 12 H 1.796422 0.000000 13 H 1.796421 1.781211 0.000000 14 C 5.563919 5.721336 5.996149 0.000000 15 O 6.260801 6.662072 6.712366 1.226811 0.000000 16 O 5.850292 5.842953 6.493653 1.363906 2.279535 17 C 6.907387 7.073598 7.741545 2.356294 2.649141 18 H 7.223107 7.259521 8.148611 3.243003 3.712878 19 H 6.745254 7.185507 7.735403 2.639839 2.614287 20 H 7.793358 7.921781 8.490150 2.678793 2.669569 21 H 8.243842 7.792146 8.237301 3.338943 3.760518 22 C 8.560403 8.266175 8.257323 3.897559 3.897389 23 C 9.171464 8.793792 8.605894 5.068117 5.064714 24 C 10.124239 9.891456 9.530668 5.998189 5.745677 25 C 10.497606 10.467617 10.090805 5.992634 5.475802 26 C 9.980181 10.041890 9.805911 5.053005 4.426540 27 C 9.032633 8.980272 8.931147 3.916951 3.512726 28 H 8.804258 8.833667 8.917560 3.386848 2.907666 29 H 10.477324 10.683546 10.435423 5.446300 4.628977 30 H 11.348880 11.393907 10.915653 6.941990 6.322770 31 H 10.728119 10.437646 9.979645 6.950012 6.734942 32 H 9.093072 8.527507 8.371088 5.482757 5.686087 33 H 7.466920 6.561687 7.201089 4.091503 4.987094 34 H 6.511489 5.400988 5.758051 4.808786 5.734221 35 H 5.592887 4.836519 4.498180 4.822909 5.512611 36 C 6.545040 6.286354 5.708919 4.330136 4.563507 37 C 6.705024 6.783030 6.156111 3.815132 3.687883 38 C 7.647625 7.899229 7.054639 4.931939 4.527192 39 C 8.378133 8.524731 7.524309 6.201435 5.891642 40 C 8.254475 8.140670 7.165156 6.535543 6.478402 41 C 7.376923 7.051576 6.268103 5.735393 5.918110 42 H 7.541803 6.988975 6.263174 6.364914 6.706555 43 H 9.010779 8.841020 7.784623 7.606597 7.565506 44 H 9.213678 9.467028 8.369635 7.089185 6.653109 45 H 8.000335 8.443948 7.605562 5.001192 4.343789 46 H 6.342029 6.522102 6.080228 2.811682 2.605398 16 17 18 19 20 16 O 0.000000 17 C 1.434091 0.000000 18 H 2.021362 1.091026 0.000000 19 H 2.091565 1.093546 1.794295 0.000000 20 H 2.092793 1.094615 1.793033 1.777354 0.000000 21 H 3.353675 3.891534 4.346184 4.801147 3.403207 22 C 4.587324 5.223364 5.968721 5.857475 4.683176 23 C 5.858115 6.596541 7.340590 7.202299 6.089071 24 C 6.898328 7.500758 8.322850 7.996432 6.897960 25 C 6.914690 7.282015 8.168510 7.659318 6.570181 26 C 5.890945 6.079188 6.976228 6.422843 5.305368 27 C 4.635980 4.922244 5.768154 5.407681 4.197481 28 H 3.937700 3.992787 4.842300 4.461598 3.186637 29 H 6.248645 6.213047 7.130005 6.427390 5.373784 30 H 7.900717 8.199729 9.110185 8.505804 7.458059 31 H 7.874632 8.542725 9.354761 9.040393 7.966602 32 H 6.199352 7.091422 7.752489 7.763551 6.688112 33 H 3.971208 5.003348 5.208979 5.942966 4.965083 34 H 5.082332 6.404811 6.736177 7.140981 6.572257 35 H 5.571985 6.945565 7.518486 7.407200 7.175126 36 C 5.422560 6.577978 7.381098 6.936017 6.559268 37 C 5.079888 6.036532 6.968063 6.243796 5.935157 38 C 6.247813 7.050742 8.047751 7.139746 6.855359 39 C 7.490272 8.368809 9.337464 8.501480 8.169828 40 C 7.733725 8.774353 9.657891 9.028164 8.640258 41 C 6.822282 7.980639 8.777530 8.334699 7.929943 42 H 7.332967 8.572360 9.283960 9.000170 8.570926 43 H 8.787255 9.847391 10.717321 10.112698 9.707244 44 H 8.402041 9.194866 10.197237 9.261032 8.949473 45 H 6.333089 6.945625 7.995882 6.908071 6.693994 46 H 4.117797 5.002172 5.964771 5.169751 4.923190 21 22 23 24 25 21 H 0.000000 22 C 2.138632 0.000000 23 C 3.354867 1.409725 0.000000 24 C 4.498452 2.432937 1.390686 0.000000 25 C 4.767556 2.812584 2.417486 1.397643 0.000000 26 C 4.017445 2.435814 2.794048 2.419257 1.397521 27 C 2.664143 1.410890 2.423318 2.790646 2.415870 28 H 2.489851 2.160587 3.407704 3.876918 3.400502 29 H 4.717668 3.417910 3.880643 3.405265 2.158417 30 H 5.828696 3.899310 3.401419 2.157822 1.086742 31 H 5.434075 3.414229 2.147084 1.086200 2.157675 32 H 3.673501 2.157056 1.084968 2.151682 3.401762 33 H 2.291369 3.463000 4.110039 5.491759 6.227746 34 H 4.149833 4.365189 4.485191 5.792247 6.790612 35 H 5.234974 4.708686 4.605648 5.622930 6.560499 36 C 4.686311 3.414474 3.180060 3.897976 4.666647 37 C 4.611334 3.175324 3.218681 3.663213 4.014801 38 C 5.681548 3.946849 3.721041 3.635003 3.759231 39 C 6.648055 4.768633 4.140890 3.841720 4.209813 40 C 6.706322 4.931921 4.107936 4.058099 4.827655 41 C 5.831221 4.343155 3.664687 4.089238 5.033925 42 H 6.249394 4.949415 4.196057 4.737249 5.838466 43 H 7.643019 5.840627 4.864247 4.684601 5.516517 44 H 7.551073 5.592268 4.912961 4.344812 4.520722 45 H 5.977154 4.297701 4.269688 4.012604 3.742155 46 H 4.063069 2.983752 3.490333 4.064061 4.187295 26 27 28 29 30 26 C 0.000000 27 C 1.391387 0.000000 28 H 2.150980 1.086302 0.000000 29 H 1.086602 2.149343 2.474431 0.000000 30 H 2.157553 3.400278 4.297554 2.487319 0.000000 31 H 3.404507 3.876731 4.963026 4.304222 2.486658 32 H 3.878691 3.405366 4.302620 4.965284 4.298644 33 H 5.834339 4.554853 4.613383 6.702258 7.305379 34 H 6.723352 5.643499 5.946018 7.691521 7.798566 35 H 6.641156 5.821487 6.237845 7.562643 7.441763 36 C 4.831880 4.293770 4.883348 5.716983 5.473772 37 C 3.979495 3.598544 4.112946 4.706886 4.767634 38 C 3.974926 4.078144 4.701881 4.554899 4.225930 39 C 4.818844 5.082576 5.855280 5.456256 4.479998 40 C 5.539745 5.596237 6.421702 6.344247 5.214874 41 C 5.546677 5.260291 6.006329 6.457345 5.667400 42 H 6.402455 6.029467 6.775857 7.367250 6.485868 43 H 6.387067 6.538490 7.415324 7.186544 5.769965 44 H 5.237726 5.739091 6.522904 5.736014 4.532209 45 H 3.762902 4.060521 4.559076 4.094188 4.070243 46 H 3.777756 3.176729 3.426897 4.390023 5.014694 31 32 33 34 35 31 H 0.000000 32 H 2.474697 0.000000 33 H 6.165545 3.793948 0.000000 34 H 6.201702 3.826559 2.273188 0.000000 35 H 5.920627 4.088426 4.067713 2.198163 0.000000 36 C 4.271763 3.059341 4.486687 3.504574 2.124820 37 C 4.233961 3.553760 5.041532 4.570300 3.358484 38 C 4.028058 4.185517 6.327626 5.845052 4.474588 39 C 3.847131 4.386938 7.048815 6.256670 4.713349 40 C 3.877059 3.994827 6.671110 5.532346 3.931241 41 C 4.097106 3.333376 5.469126 4.161435 2.578917 42 H 4.620231 3.596353 5.503242 3.870558 2.366567 43 H 4.265898 4.634168 7.488167 6.203988 4.603262 44 H 4.215552 5.228936 8.082941 7.331833 5.768950 45 H 4.505493 4.924372 6.935701 6.698198 5.419548 46 H 4.830686 3.968458 4.750624 4.653313 3.749024 36 37 38 39 40 36 C 0.000000 37 C 1.400037 0.000000 38 C 2.428481 1.395515 0.000000 39 C 2.822440 2.425857 1.394528 0.000000 40 C 2.442385 2.791243 2.407240 1.395482 0.000000 41 C 1.407166 2.406389 2.771936 2.414146 1.393525 42 H 2.158016 3.392932 3.859578 3.396283 2.147891 43 H 3.421310 3.878265 3.397614 2.159875 1.087118 44 H 3.909308 3.410732 2.158609 1.086889 2.158943 45 H 3.404214 2.144265 1.086393 2.156207 3.395723 46 H 2.164957 1.082862 2.136349 3.393946 3.873602 41 42 43 44 45 41 C 0.000000 42 H 1.087786 0.000000 43 H 2.150327 2.465784 0.000000 44 H 3.401548 4.295684 2.494817 0.000000 45 H 3.858219 4.945812 4.302158 2.490895 0.000000 46 H 3.400069 4.304619 4.960648 4.286844 2.439632 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.587011 1.383225 1.077118 2 6 0 -0.520209 0.583063 2.244154 3 6 0 -0.052867 -0.738377 2.429314 4 6 0 0.829926 -1.509893 1.707324 5 6 0 -1.639759 -0.799957 -0.275387 6 6 0 -1.919481 0.357505 0.152299 7 6 0 -3.154254 1.181606 0.192595 8 8 0 -3.394722 2.058565 0.998846 9 8 0 -4.008256 0.801948 -0.776683 10 6 0 -5.253818 1.518404 -0.796725 11 1 0 -5.809193 1.099296 -1.635878 12 1 0 -5.797764 1.369986 0.139996 13 1 0 -5.079354 2.587613 -0.943510 14 6 0 -1.334714 -2.092269 -0.769768 15 8 0 -0.568370 -2.325236 -1.699019 16 8 0 -2.004614 -3.068272 -0.092352 17 6 0 -1.767569 -4.399776 -0.569349 18 1 0 -2.402371 -5.045757 0.038988 19 1 0 -2.032737 -4.489689 -1.626442 20 1 0 -0.716108 -4.678663 -0.447559 21 1 0 0.699319 -2.585157 1.831831 22 6 0 2.030172 -1.156026 0.959960 23 6 0 2.806208 -0.029204 1.299613 24 6 0 4.013126 0.220300 0.655326 25 6 0 4.463702 -0.637917 -0.351575 26 6 0 3.706862 -1.759719 -0.700599 27 6 0 2.512851 -2.028113 -0.038587 28 1 0 1.923161 -2.897925 -0.313804 29 1 0 4.054276 -2.430916 -1.481304 30 1 0 5.407434 -0.440685 -0.853051 31 1 0 4.605384 1.085579 0.938793 32 1 0 2.468301 0.623356 2.097823 33 1 0 -0.625322 -1.288465 3.178784 34 1 0 -1.240770 0.892463 2.999446 35 1 0 -1.185562 2.268094 1.285821 36 6 0 0.476636 1.750647 0.067540 37 6 0 0.869802 1.008587 -1.052670 38 6 0 1.821183 1.512355 -1.940676 39 6 0 2.401539 2.762990 -1.731371 40 6 0 2.018096 3.515739 -0.620646 41 6 0 1.057484 3.018150 0.257727 42 1 0 0.747304 3.621958 1.107717 43 1 0 2.450892 4.497430 -0.445159 44 1 0 3.137875 3.151353 -2.430164 45 1 0 2.103259 0.916584 -2.804238 46 1 0 0.432256 0.039603 -1.258128 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2697798 0.1810489 0.1358418 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2300.3111785672 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.77D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 0.002911 0.000799 0.000571 Ang= 0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12298581 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.000313619 0.000305660 -0.001760825 2 6 0.000132618 -0.001125728 0.001178463 3 6 0.000566484 0.001206415 0.000526947 4 6 0.001243412 0.000113313 0.000410104 5 6 -0.006314844 -0.004415855 -0.002001737 6 6 0.007686924 0.003991715 0.002483402 7 6 0.001205696 -0.000272410 0.001301219 8 8 -0.000001463 -0.000109664 -0.000588944 9 8 -0.000600416 0.000099575 -0.000097111 10 6 0.000249182 -0.000315075 -0.000437699 11 1 -0.000198849 -0.000239558 -0.000239414 12 1 -0.000009812 -0.000027622 -0.000134468 13 1 -0.000028524 -0.000176913 -0.000073959 14 6 -0.000743643 0.002144948 0.000742839 15 8 -0.000471979 0.000372834 -0.001144811 16 8 -0.000639062 -0.000632885 -0.000074935 17 6 -0.000081318 0.000514833 -0.000267830 18 1 -0.000460497 0.000014097 -0.000139322 19 1 -0.000075053 0.000013682 -0.000001324 20 1 -0.000007944 -0.000024876 0.000025148 21 1 0.000155676 -0.000259836 0.000371725 22 6 -0.000543979 -0.000351902 0.000555332 23 6 0.000103245 0.000163352 0.000738442 24 6 -0.000084361 -0.000042906 0.000073674 25 6 -0.000170367 0.000033673 0.000175287 26 6 -0.000132315 -0.000162191 0.000221130 27 6 -0.000255427 -0.000624724 -0.000448483 28 1 0.000020847 -0.000013837 -0.000021147 29 1 -0.000033095 -0.000105949 0.000026076 30 1 -0.000035355 -0.000000213 -0.000107086 31 1 -0.000043505 -0.000011069 -0.000099019 32 1 -0.000100201 -0.000000865 -0.000355567 33 1 0.000338884 0.000675324 0.000032555 34 1 -0.000374832 -0.000056669 -0.000085505 35 1 -0.000104625 0.000116125 0.000050178 36 6 -0.000226459 -0.000295684 -0.000527062 37 6 0.000065625 -0.000276517 -0.000370013 38 6 -0.000053986 0.000056218 -0.000435991 39 6 0.000267067 0.000096168 0.000208617 40 6 -0.000063636 0.000012042 0.000065266 41 6 -0.000152319 -0.000238178 -0.000228099 42 1 0.000016705 0.000015921 0.000083562 43 1 0.000038229 0.000014815 0.000056292 44 1 0.000030457 0.000034040 0.000003198 45 1 0.000026706 0.000080106 0.000053431 46 1 0.000173728 -0.000293730 0.000257465 ------------------------------------------------------------------- Cartesian Forces: Max 0.007686924 RMS 0.001117099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008129790 RMS 0.000721809 Search for a saddle point. Step number 61 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.01294 -0.00144 0.00135 0.00230 0.00725 Eigenvalues --- 0.01112 0.01197 0.01271 0.01425 0.01573 Eigenvalues --- 0.01737 0.01838 0.01920 0.01983 0.02071 Eigenvalues --- 0.02114 0.02123 0.02131 0.02138 0.02147 Eigenvalues --- 0.02151 0.02153 0.02157 0.02161 0.02166 Eigenvalues --- 0.02174 0.02202 0.02240 0.02298 0.02347 Eigenvalues --- 0.02409 0.02548 0.02873 0.04175 0.04649 Eigenvalues --- 0.05007 0.05636 0.06633 0.06696 0.07183 Eigenvalues --- 0.07843 0.08126 0.09317 0.10165 0.10174 Eigenvalues --- 0.10636 0.10644 0.13884 0.15329 0.15917 Eigenvalues --- 0.15990 0.15995 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16011 0.16021 0.16025 0.16038 0.16063 Eigenvalues --- 0.16113 0.16856 0.18533 0.20994 0.22001 Eigenvalues --- 0.22010 0.22030 0.22036 0.22936 0.23526 Eigenvalues --- 0.23806 0.24821 0.24976 0.25047 0.25099 Eigenvalues --- 0.25243 0.26007 0.28975 0.30017 0.31642 Eigenvalues --- 0.32558 0.33140 0.34424 0.34441 0.34443 Eigenvalues --- 0.34453 0.34459 0.34520 0.34755 0.34761 Eigenvalues --- 0.34778 0.34780 0.34891 0.35087 0.35149 Eigenvalues --- 0.35153 0.35175 0.35180 0.35183 0.35188 Eigenvalues --- 0.35215 0.35469 0.36025 0.36505 0.37986 Eigenvalues --- 0.38626 0.39840 0.40122 0.41605 0.41777 Eigenvalues --- 0.42044 0.42180 0.45070 0.45345 0.45735 Eigenvalues --- 0.45941 0.46396 0.46416 0.46471 0.46739 Eigenvalues --- 0.47819 0.54786 0.55243 0.62192 0.65102 Eigenvalues --- 0.96868 0.97841 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D5 D14 1 -0.64667 -0.38454 0.23703 -0.22260 0.19816 D6 A24 D25 D35 D52 1 -0.16069 -0.13087 0.12336 -0.10156 0.09915 RFO step: Lambda0=6.591569153D-07 Lambda=-1.56288741D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00799159 RMS(Int)= 0.03961998 Iteration 2 RMS(Cart)= 0.00235097 RMS(Int)= 0.03624103 New curvilinear step failed, DQL= 6.25D+00 SP=-4.82D-02. ITry= 1 IFail=1 DXMaxC= 5.07D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00718549 RMS(Int)= 0.03660197 Iteration 2 RMS(Cart)= 0.00437374 RMS(Int)= 0.36614781 Iteration 3 RMS(Cart)= 0.00542286 RMS(Int)= 0.36395319 Iteration 4 RMS(Cart)= 0.00549065 RMS(Int)= 0.36161938 Iteration 5 RMS(Cart)= 0.00801530 RMS(Int)= 0.35783466 Iteration 6 RMS(Cart)= 0.04767158 RMS(Int)= 0.33115398 Iteration 7 RMS(Cart)= 0.01124628 RMS(Int)= 0.32654653 Iteration 8 RMS(Cart)= 0.00284155 RMS(Int)= 0.30063394 Iteration 9 RMS(Cart)= 0.00133046 RMS(Int)= 0.27585818 Iteration 10 RMS(Cart)= 0.00048586 RMS(Int)= 0.25853967 Iteration 11 RMS(Cart)= 0.00011436 RMS(Int)= 0.25595597 Iteration 12 RMS(Cart)= 0.00010050 RMS(Int)= 0.25373450 Iteration 13 RMS(Cart)= 0.00009580 RMS(Int)= 0.25164004 Iteration 14 RMS(Cart)= 0.00009413 RMS(Int)= 0.24959396 Iteration 15 RMS(Cart)= 0.00009400 RMS(Int)= 0.24755555 Iteration 16 RMS(Cart)= 0.00009473 RMS(Int)= 0.24549121 Iteration 17 RMS(Cart)= 0.00009615 RMS(Int)= 0.24335899 Iteration 18 RMS(Cart)= 0.00009825 RMS(Int)= 0.24108264 Iteration 19 RMS(Cart)= 0.00010157 RMS(Int)= 0.23845711 Iteration 20 RMS(Cart)= 0.00011061 RMS(Int)= 0.23393332 Iteration 21 RMS(Cart)= 0.00006095 RMS(Int)= 0.23144075 Iteration 22 RMS(Cart)= 0.00002367 RMS(Int)= 0.22878971 New curvilinear step failed, DQL= 6.22D+00 SP=-9.98D-01. ITry= 2 IFail=1 DXMaxC= 2.99D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00637945 RMS(Int)= 0.03297625 Iteration 2 RMS(Cart)= 0.00372911 RMS(Int)= 0.02632710 New curvilinear step failed, DQL= 6.24D+00 SP=-8.54D-02. ITry= 3 IFail=1 DXMaxC= 4.95D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00557989 RMS(Int)= 0.02906299 Iteration 2 RMS(Cart)= 0.00310563 RMS(Int)= 0.02600261 New curvilinear step failed, DQL= 6.25D+00 SP=-7.87D-02. ITry= 4 IFail=1 DXMaxC= 4.24D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00487574 RMS(Int)= 0.02512474 Iteration 2 RMS(Cart)= 0.00231011 RMS(Int)= 0.02335784 Iteration 3 RMS(Cart)= 0.00089374 RMS(Int)= 0.02278479 Iteration 4 RMS(Cart)= 0.00085322 RMS(Int)= 0.02221739 New curvilinear step failed, DQL= 6.26D+00 SP=-7.72D-02. ITry= 5 IFail=1 DXMaxC= 4.33D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00409462 RMS(Int)= 0.02121259 Iteration 2 RMS(Cart)= 0.00162645 RMS(Int)= 0.02010805 Iteration 3 RMS(Cart)= 0.00146842 RMS(Int)= 0.01909033 Iteration 4 RMS(Cart)= 0.00133097 RMS(Int)= 0.01812627 Iteration 5 RMS(Cart)= 0.00053381 RMS(Int)= 0.01779171 Iteration 6 RMS(Cart)= 0.00051532 RMS(Int)= 0.01745992 New curvilinear step failed, DQL= 6.26D+00 SP=-7.92D-02. ITry= 6 IFail=1 DXMaxC= 4.62D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00327570 RMS(Int)= 0.01718669 Iteration 2 RMS(Cart)= 0.00105645 RMS(Int)= 0.01651368 Iteration 3 RMS(Cart)= 0.00097683 RMS(Int)= 0.01589123 Iteration 4 RMS(Cart)= 0.00090625 RMS(Int)= 0.01531243 Iteration 5 RMS(Cart)= 0.00084314 RMS(Int)= 0.01477112 Iteration 6 RMS(Cart)= 0.00078633 RMS(Int)= 0.01426153 Iteration 7 RMS(Cart)= 0.00073481 RMS(Int)= 0.01377762 Iteration 8 RMS(Cart)= 0.00068761 RMS(Int)= 0.01331204 Iteration 9 RMS(Cart)= 0.00028390 RMS(Int)= 0.01313933 Iteration 10 RMS(Cart)= 0.00027688 RMS(Int)= 0.01296885 New curvilinear step failed, DQL= 6.27D+00 SP=-8.14D-02. ITry= 7 IFail=1 DXMaxC= 4.74D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00245677 RMS(Int)= 0.01302319 Iteration 2 RMS(Cart)= 0.00060237 RMS(Int)= 0.01265298 Iteration 3 RMS(Cart)= 0.00056862 RMS(Int)= 0.01230427 Iteration 4 RMS(Cart)= 0.00053776 RMS(Int)= 0.01197512 Iteration 5 RMS(Cart)= 0.00050946 RMS(Int)= 0.01166380 Iteration 6 RMS(Cart)= 0.00048345 RMS(Int)= 0.01136880 Iteration 7 RMS(Cart)= 0.00045946 RMS(Int)= 0.01108876 Iteration 8 RMS(Cart)= 0.00043729 RMS(Int)= 0.01082247 Iteration 9 RMS(Cart)= 0.00041673 RMS(Int)= 0.01056885 Iteration 10 RMS(Cart)= 0.00039763 RMS(Int)= 0.01032691 Iteration 11 RMS(Cart)= 0.00037984 RMS(Int)= 0.01009577 Iteration 12 RMS(Cart)= 0.00036325 RMS(Int)= 0.00987460 Iteration 13 RMS(Cart)= 0.00034773 RMS(Int)= 0.00966265 Iteration 14 RMS(Cart)= 0.00033317 RMS(Int)= 0.00945922 Iteration 15 RMS(Cart)= 0.00031958 RMS(Int)= 0.00926364 Iteration 16 RMS(Cart)= 0.00030674 RMS(Int)= 0.00907528 Iteration 17 RMS(Cart)= 0.00029464 RMS(Int)= 0.00889348 Iteration 18 RMS(Cart)= 0.00028321 RMS(Int)= 0.00871761 Iteration 19 RMS(Cart)= 0.00027239 RMS(Int)= 0.00854694 Iteration 20 RMS(Cart)= 0.00026210 RMS(Int)= 0.00838061 Iteration 21 RMS(Cart)= 0.00011088 RMS(Int)= 0.00831486 Iteration 22 RMS(Cart)= 0.00010926 RMS(Int)= 0.00824986 Iteration 23 RMS(Cart)= 0.00010760 RMS(Int)= 0.00818552 Iteration 24 RMS(Cart)= 0.00010596 RMS(Int)= 0.00812178 New curvilinear step failed, DQL= 6.27D+00 SP=-8.34D-02. ITry= 8 IFail=1 DXMaxC= 5.05D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00163785 RMS(Int)= 0.00875621 Iteration 2 RMS(Cart)= 0.00027399 RMS(Int)= 0.00859083 Iteration 3 RMS(Cart)= 0.00026346 RMS(Int)= 0.00843199 Iteration 4 RMS(Cart)= 0.00025357 RMS(Int)= 0.00827930 Iteration 5 RMS(Cart)= 0.00024426 RMS(Int)= 0.00813237 Iteration 6 RMS(Cart)= 0.00023548 RMS(Int)= 0.00799088 Iteration 7 RMS(Cart)= 0.00022718 RMS(Int)= 0.00785451 Iteration 8 RMS(Cart)= 0.00021935 RMS(Int)= 0.00772297 Iteration 9 RMS(Cart)= 0.00021193 RMS(Int)= 0.00759600 Iteration 10 RMS(Cart)= 0.00020490 RMS(Int)= 0.00747336 Iteration 11 RMS(Cart)= 0.00019823 RMS(Int)= 0.00735481 Iteration 12 RMS(Cart)= 0.00019190 RMS(Int)= 0.00724015 Iteration 13 RMS(Cart)= 0.00018588 RMS(Int)= 0.00712918 Iteration 14 RMS(Cart)= 0.00018015 RMS(Int)= 0.00702171 Iteration 15 RMS(Cart)= 0.00017469 RMS(Int)= 0.00691758 Iteration 16 RMS(Cart)= 0.00016949 RMS(Int)= 0.00681662 Iteration 17 RMS(Cart)= 0.00016452 RMS(Int)= 0.00671870 Iteration 18 RMS(Cart)= 0.00015978 RMS(Int)= 0.00662366 Iteration 19 RMS(Cart)= 0.00015525 RMS(Int)= 0.00653138 Iteration 20 RMS(Cart)= 0.00015092 RMS(Int)= 0.00644174 Iteration 21 RMS(Cart)= 0.00014677 RMS(Int)= 0.00635461 Iteration 22 RMS(Cart)= 0.00014280 RMS(Int)= 0.00626990 Iteration 23 RMS(Cart)= 0.00013899 RMS(Int)= 0.00618749 Iteration 24 RMS(Cart)= 0.00013533 RMS(Int)= 0.00610730 Iteration 25 RMS(Cart)= 0.00013183 RMS(Int)= 0.00602923 Iteration 26 RMS(Cart)= 0.00012846 RMS(Int)= 0.00595319 Iteration 27 RMS(Cart)= 0.00012522 RMS(Int)= 0.00587911 Iteration 28 RMS(Cart)= 0.00012211 RMS(Int)= 0.00580691 Iteration 29 RMS(Cart)= 0.00011912 RMS(Int)= 0.00573652 Iteration 30 RMS(Cart)= 0.00011624 RMS(Int)= 0.00566785 Iteration 31 RMS(Cart)= 0.00011346 RMS(Int)= 0.00560086 Iteration 32 RMS(Cart)= 0.00011078 RMS(Int)= 0.00553548 Iteration 33 RMS(Cart)= 0.00010821 RMS(Int)= 0.00547165 Iteration 34 RMS(Cart)= 0.00010572 RMS(Int)= 0.00540931 Iteration 35 RMS(Cart)= 0.00010332 RMS(Int)= 0.00534842 Iteration 36 RMS(Cart)= 0.00010100 RMS(Int)= 0.00528891 Iteration 37 RMS(Cart)= 0.00009876 RMS(Int)= 0.00523074 Iteration 38 RMS(Cart)= 0.00009660 RMS(Int)= 0.00517387 Iteration 39 RMS(Cart)= 0.00009451 RMS(Int)= 0.00511825 Iteration 40 RMS(Cart)= 0.00009249 RMS(Int)= 0.00506384 Iteration 41 RMS(Cart)= 0.00009053 RMS(Int)= 0.00501059 Iteration 42 RMS(Cart)= 0.00008863 RMS(Int)= 0.00495848 Iteration 43 RMS(Cart)= 0.00008680 RMS(Int)= 0.00490746 Iteration 44 RMS(Cart)= 0.00008502 RMS(Int)= 0.00485750 Iteration 45 RMS(Cart)= 0.00008330 RMS(Int)= 0.00480857 Iteration 46 RMS(Cart)= 0.00008163 RMS(Int)= 0.00476062 Iteration 47 RMS(Cart)= 0.00008002 RMS(Int)= 0.00471365 Iteration 48 RMS(Cart)= 0.00007845 RMS(Int)= 0.00466760 Iteration 49 RMS(Cart)= 0.00007692 RMS(Int)= 0.00462246 Iteration 50 RMS(Cart)= 0.00007545 RMS(Int)= 0.00457819 Iteration 51 RMS(Cart)= 0.00007401 RMS(Int)= 0.00453478 Iteration 52 RMS(Cart)= 0.00007262 RMS(Int)= 0.00449219 Iteration 53 RMS(Cart)= 0.00007126 RMS(Int)= 0.00445040 Iteration 54 RMS(Cart)= 0.00006994 RMS(Int)= 0.00440940 Iteration 55 RMS(Cart)= 0.00006867 RMS(Int)= 0.00436914 Iteration 56 RMS(Cart)= 0.00006742 RMS(Int)= 0.00432963 Iteration 57 RMS(Cart)= 0.00006621 RMS(Int)= 0.00429083 Iteration 58 RMS(Cart)= 0.00006503 RMS(Int)= 0.00425272 Iteration 59 RMS(Cart)= 0.00006389 RMS(Int)= 0.00421529 Iteration 60 RMS(Cart)= 0.00006277 RMS(Int)= 0.00417851 Iteration 61 RMS(Cart)= 0.00006168 RMS(Int)= 0.00414237 Iteration 62 RMS(Cart)= 0.00006063 RMS(Int)= 0.00410685 Iteration 63 RMS(Cart)= 0.00005959 RMS(Int)= 0.00407194 Iteration 64 RMS(Cart)= 0.00005859 RMS(Int)= 0.00403762 Iteration 65 RMS(Cart)= 0.00005761 RMS(Int)= 0.00400387 Iteration 66 RMS(Cart)= 0.00005666 RMS(Int)= 0.00397067 Iteration 67 RMS(Cart)= 0.00005572 RMS(Int)= 0.00393802 Iteration 68 RMS(Cart)= 0.00005482 RMS(Int)= 0.00390590 Iteration 69 RMS(Cart)= 0.00005393 RMS(Int)= 0.00387430 Iteration 70 RMS(Cart)= 0.00005307 RMS(Int)= 0.00384319 Iteration 71 RMS(Cart)= 0.00005222 RMS(Int)= 0.00381258 Iteration 72 RMS(Cart)= 0.00005140 RMS(Int)= 0.00378244 Iteration 73 RMS(Cart)= 0.00005059 RMS(Int)= 0.00375277 Iteration 74 RMS(Cart)= 0.00004981 RMS(Int)= 0.00372355 Iteration 75 RMS(Cart)= 0.00004904 RMS(Int)= 0.00369477 Iteration 76 RMS(Cart)= 0.00004829 RMS(Int)= 0.00366642 Iteration 77 RMS(Cart)= 0.00004756 RMS(Int)= 0.00363849 Iteration 78 RMS(Cart)= 0.00004684 RMS(Int)= 0.00361096 Iteration 79 RMS(Cart)= 0.00004614 RMS(Int)= 0.00358383 Iteration 80 RMS(Cart)= 0.00004545 RMS(Int)= 0.00355709 Iteration 81 RMS(Cart)= 0.00004478 RMS(Int)= 0.00353073 Iteration 82 RMS(Cart)= 0.00004413 RMS(Int)= 0.00350473 Iteration 83 RMS(Cart)= 0.00004348 RMS(Int)= 0.00347908 Iteration 84 RMS(Cart)= 0.00004286 RMS(Int)= 0.00345378 Iteration 85 RMS(Cart)= 0.00004224 RMS(Int)= 0.00342882 Iteration 86 RMS(Cart)= 0.00004164 RMS(Int)= 0.00340418 Iteration 87 RMS(Cart)= 0.00004105 RMS(Int)= 0.00337985 Iteration 88 RMS(Cart)= 0.00004047 RMS(Int)= 0.00335583 Iteration 89 RMS(Cart)= 0.00003990 RMS(Int)= 0.00333210 Iteration 90 RMS(Cart)= 0.00003935 RMS(Int)= 0.00330864 Iteration 91 RMS(Cart)= 0.00001703 RMS(Int)= 0.00329876 Iteration 92 RMS(Cart)= 0.00001693 RMS(Int)= 0.00328894 Iteration 93 RMS(Cart)= 0.00001683 RMS(Int)= 0.00327916 Iteration 94 RMS(Cart)= 0.00001673 RMS(Int)= 0.00326944 Iteration 95 RMS(Cart)= 0.00001663 RMS(Int)= 0.00325977 Iteration 96 RMS(Cart)= 0.00001654 RMS(Int)= 0.00325014 Iteration 97 RMS(Cart)= 0.00001644 RMS(Int)= 0.00324057 Iteration 98 RMS(Cart)= 0.00001635 RMS(Int)= 0.00323105 Iteration 99 RMS(Cart)= 0.00001625 RMS(Int)= 0.00322157 Iteration100 RMS(Cart)= 0.00001616 RMS(Int)= 0.00321214 New curvilinear step not converged. ITry= 9 IFail=1 DXMaxC= 5.30D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.00243172 RMS(Int)= 0.00319042 Iteration 2 RMS(Cart)= 0.00223857 RMS(Int)= 0.00170379 Iteration 3 RMS(Cart)= 0.00195790 RMS(Int)= 0.00060281 Iteration 4 RMS(Cart)= 0.00141410 RMS(Int)= 0.00010283 Iteration 5 RMS(Cart)= 0.00021441 RMS(Int)= 0.00002622 Iteration 6 RMS(Cart)= 0.00000718 RMS(Int)= 0.00002602 Iteration 7 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002602 ITry=10 IFail=0 DXMaxC= 3.99D-02 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67695 0.00217 0.00000 0.02517 0.00253 2.67947 R2 3.62653 -0.00063 0.00000 -0.15248 -0.01527 3.61127 R3 2.05695 0.00003 0.00000 0.00158 0.00016 2.05711 R4 2.85692 -0.00033 0.00000 0.00351 0.00035 2.85727 R5 2.67174 0.00096 0.00000 0.00610 0.00061 2.67235 R6 2.05746 0.00031 0.00000 0.00074 0.00007 2.05754 R7 2.60195 -0.00103 0.00000 -0.01211 -0.00122 2.60072 R8 2.06319 -0.00056 0.00000 -0.00249 -0.00025 2.06294 R9 6.13346 0.00079 0.00000 0.17845 0.01786 6.15132 R10 2.06037 0.00044 0.00000 0.00204 0.00020 2.06057 R11 2.75431 -0.00154 0.00000 -0.00947 -0.00095 2.75337 R12 2.39099 -0.00813 0.00000 -0.01583 -0.00159 2.38941 R13 2.67750 -0.00272 0.00000 -0.01946 -0.00195 2.67556 R14 2.80637 0.00042 0.00000 0.00608 0.00061 2.80698 R15 2.29656 -0.00000 0.00000 -0.00048 -0.00005 2.29651 R16 2.54444 0.00061 0.00000 -0.00114 -0.00011 2.54433 R17 2.71564 0.00100 0.00000 0.00396 0.00040 2.71604 R18 2.05995 0.00010 0.00000 0.00036 0.00004 2.05998 R19 2.06608 -0.00005 0.00000 -0.00016 -0.00002 2.06606 R20 2.06594 -0.00003 0.00000 0.00009 0.00001 2.06595 R21 2.31834 0.00017 0.00000 0.00241 0.00024 2.31858 R22 2.57741 -0.00038 0.00000 0.00163 0.00016 2.57757 R23 2.71004 -0.00076 0.00000 -0.00441 -0.00044 2.70960 R24 2.06174 -0.00009 0.00000 -0.00032 -0.00003 2.06171 R25 2.06650 -0.00005 0.00000 0.00008 0.00001 2.06651 R26 2.06852 -0.00001 0.00000 0.00005 0.00000 2.06853 R27 2.66399 0.00005 0.00000 -0.00017 -0.00002 2.66398 R28 2.66620 -0.00070 0.00000 -0.00213 -0.00021 2.66598 R29 2.62802 -0.00027 0.00000 -0.00107 -0.00011 2.62791 R30 2.05029 0.00006 0.00000 0.00004 0.00000 2.05030 R31 2.64116 -0.00009 0.00000 0.00006 0.00001 2.64117 R32 2.05262 0.00003 0.00000 0.00006 0.00001 2.05263 R33 2.64093 0.00026 0.00000 0.00096 0.00010 2.64103 R34 2.05364 0.00000 0.00000 -0.00002 -0.00000 2.05364 R35 2.62934 -0.00019 0.00000 -0.00096 -0.00010 2.62924 R36 2.05338 -0.00006 0.00000 -0.00029 -0.00003 2.05335 R37 2.05281 0.00002 0.00000 0.00079 0.00008 2.05289 R38 2.64569 0.00018 0.00000 0.00139 0.00014 2.64583 R39 2.65916 -0.00010 0.00000 -0.00180 -0.00018 2.65898 R40 2.63714 0.00018 0.00000 0.00029 0.00003 2.63717 R41 2.04631 0.00037 0.00000 0.00243 0.00024 2.04655 R42 2.63528 -0.00008 0.00000 -0.00003 -0.00000 2.63527 R43 2.05298 0.00003 0.00000 0.00010 0.00001 2.05299 R44 2.63708 0.00028 0.00000 0.00046 0.00005 2.63712 R45 2.05392 0.00004 0.00000 0.00018 0.00002 2.05394 R46 2.63338 0.00015 0.00000 0.00089 0.00009 2.63347 R47 2.05435 -0.00003 0.00000 -0.00021 -0.00002 2.05433 R48 2.05562 -0.00000 0.00000 0.00014 0.00001 2.05563 A1 1.69900 -0.00007 0.00000 0.00526 0.00051 1.69951 A2 1.90409 -0.00020 0.00000 -0.01339 -0.00134 1.90275 A3 2.28399 0.00105 0.00000 -0.00654 -0.00065 2.28334 A4 1.71641 0.00076 0.00000 0.02184 0.00218 1.71859 A5 1.87191 -0.00133 0.00000 0.01059 0.00107 1.87298 A6 1.89373 -0.00032 0.00000 -0.00386 -0.00039 1.89334 A7 2.28026 -0.00031 0.00000 0.00799 0.00079 2.28105 A8 1.96036 -0.00017 0.00000 -0.00653 -0.00065 1.95971 A9 1.97525 0.00036 0.00000 0.00230 0.00023 1.97549 A10 2.30094 0.00063 0.00000 0.01054 0.00100 2.30195 A11 1.96872 0.00001 0.00000 0.00092 0.00012 1.96883 A12 1.99743 -0.00068 0.00000 -0.00770 -0.00075 1.99668 A13 1.27646 -0.00087 0.00000 -0.03534 -0.00353 1.27294 A14 1.99975 0.00026 0.00000 0.00953 0.00098 2.00073 A15 2.29269 -0.00036 0.00000 -0.02001 -0.00203 2.29066 A16 1.76637 0.00047 0.00000 0.04178 0.00417 1.77053 A17 1.83409 0.00058 0.00000 -0.01350 -0.00135 1.83274 A18 1.97865 0.00008 0.00000 0.01221 0.00122 1.97987 A19 1.73334 0.00148 0.00000 -0.03537 -0.00359 1.72975 A20 1.42005 -0.00115 0.00000 -0.04850 -0.00496 1.41509 A21 3.12896 -0.00036 0.00000 0.09153 0.00921 3.13816 A22 2.09248 0.00039 0.00000 0.01670 0.00170 2.09419 A23 1.84173 0.00104 0.00000 0.02001 0.00198 1.84371 A24 2.34708 -0.00143 0.00000 -0.03776 -0.00379 2.34329 A25 2.19316 0.00019 0.00000 -0.00957 -0.00096 2.19220 A26 1.92981 0.00079 0.00000 0.01387 0.00139 1.93120 A27 2.15982 -0.00098 0.00000 -0.00415 -0.00041 2.15940 A28 2.00336 0.00116 0.00000 0.00625 0.00062 2.00399 A29 1.83449 0.00052 0.00000 0.00616 0.00062 1.83510 A30 1.93007 0.00005 0.00000 0.00044 0.00004 1.93011 A31 1.92959 0.00017 0.00000 0.00133 0.00013 1.92973 A32 1.93251 -0.00025 0.00000 -0.00268 -0.00027 1.93224 A33 1.93261 -0.00028 0.00000 -0.00294 -0.00029 1.93231 A34 1.90413 -0.00019 0.00000 -0.00207 -0.00021 1.90392 A35 2.17972 -0.00076 0.00000 0.00034 0.00003 2.17975 A36 1.95372 -0.00112 0.00000 -0.01160 -0.00116 1.95256 A37 2.14973 0.00188 0.00000 0.01120 0.00112 2.15085 A38 2.00206 -0.00032 0.00000 -0.00483 -0.00048 2.00158 A39 1.84221 -0.00075 0.00000 -0.00862 -0.00086 1.84135 A40 1.93669 0.00004 0.00000 0.00095 0.00009 1.93678 A41 1.93727 0.00016 0.00000 0.00239 0.00024 1.93751 A42 1.92754 0.00024 0.00000 0.00146 0.00015 1.92769 A43 1.92411 0.00020 0.00000 0.00224 0.00022 1.92434 A44 1.89603 0.00010 0.00000 0.00144 0.00014 1.89617 A45 2.12215 -0.00008 0.00000 0.00464 0.00046 2.12261 A46 2.08812 -0.00037 0.00000 -0.00703 -0.00070 2.08742 A47 2.06720 0.00044 0.00000 0.00368 0.00037 2.06756 A48 2.10543 -0.00005 0.00000 -0.00122 -0.00012 2.10531 A49 2.07895 0.00010 0.00000 0.00099 0.00010 2.07905 A50 2.09812 -0.00004 0.00000 0.00066 0.00007 2.09818 A51 2.09830 -0.00021 0.00000 -0.00115 -0.00011 2.09819 A52 2.08889 0.00008 0.00000 0.00069 0.00007 2.08896 A53 2.09600 0.00013 0.00000 0.00045 0.00005 2.09604 A54 2.09236 0.00003 0.00000 0.00103 0.00010 2.09246 A55 2.09550 -0.00005 0.00000 -0.00089 -0.00009 2.09541 A56 2.09524 0.00002 0.00000 -0.00007 -0.00001 2.09523 A57 2.09526 0.00012 0.00000 0.00050 0.00005 2.09531 A58 2.09685 0.00004 0.00000 0.00058 0.00006 2.09691 A59 2.09101 -0.00016 0.00000 -0.00102 -0.00010 2.09091 A60 2.10724 -0.00033 0.00000 -0.00258 -0.00026 2.10699 A61 2.08119 0.00017 0.00000 0.00007 0.00001 2.08120 A62 2.09410 0.00016 0.00000 0.00261 0.00026 2.09436 A63 2.21815 -0.00088 0.00000 -0.00879 -0.00088 2.21727 A64 2.00322 0.00067 0.00000 0.00781 0.00078 2.00400 A65 2.05969 0.00021 0.00000 0.00128 0.00013 2.05982 A66 2.10512 -0.00004 0.00000 0.00005 0.00001 2.10513 A67 2.10904 -0.00015 0.00000 0.00007 0.00001 2.10905 A68 2.06890 0.00020 0.00000 -0.00011 -0.00001 2.06889 A69 2.10825 -0.00008 0.00000 -0.00112 -0.00011 2.10814 A70 2.07700 0.00009 0.00000 0.00137 0.00014 2.07713 A71 2.09793 -0.00000 0.00000 -0.00022 -0.00002 2.09791 A72 2.08159 0.00004 0.00000 0.00042 0.00004 2.08163 A73 2.10121 -0.00004 0.00000 -0.00066 -0.00007 2.10114 A74 2.10034 0.00000 0.00000 0.00022 0.00002 2.10037 A75 2.09267 0.00010 0.00000 0.00086 0.00009 2.09275 A76 2.10157 -0.00007 0.00000 -0.00056 -0.00006 2.10151 A77 2.08878 -0.00003 0.00000 -0.00026 -0.00003 2.08875 A78 2.11880 -0.00023 0.00000 -0.00160 -0.00016 2.11864 A79 2.08047 0.00009 0.00000 0.00094 0.00009 2.08057 A80 2.08391 0.00014 0.00000 0.00068 0.00007 2.08398 D1 1.17485 -0.00087 0.00000 0.02341 0.00236 1.17720 D2 -1.54695 -0.00062 0.00000 0.01233 0.00124 -1.54571 D3 2.94643 -0.00012 0.00000 0.04624 0.00463 2.95106 D4 0.22464 0.00014 0.00000 0.03516 0.00351 0.22815 D5 -0.92757 0.00047 0.00000 0.00640 0.00065 -0.92692 D6 2.63383 0.00072 0.00000 -0.00468 -0.00047 2.63336 D7 -1.19898 0.00013 0.00000 -0.06147 -0.00614 -1.20513 D8 1.88582 0.00005 0.00000 -0.07880 -0.00789 1.87793 D9 -3.12981 0.00021 0.00000 -0.05298 -0.00529 -3.13510 D10 -0.04500 0.00013 0.00000 -0.07031 -0.00704 -0.05204 D11 1.19128 0.00064 0.00000 -0.06049 -0.00604 1.18524 D12 -2.00710 0.00056 0.00000 -0.07782 -0.00779 -2.01489 D13 1.49111 -0.00029 0.00000 -0.01553 -0.00155 1.48956 D14 -1.72255 -0.00033 0.00000 -0.01039 -0.00104 -1.72359 D15 -0.54162 0.00048 0.00000 -0.03038 -0.00304 -0.54466 D16 2.52791 0.00044 0.00000 -0.02524 -0.00252 2.52538 D17 -2.37973 0.00032 0.00000 -0.05810 -0.00581 -2.38554 D18 0.68980 0.00029 0.00000 -0.05296 -0.00530 0.68450 D19 0.40423 0.00040 0.00000 0.03314 0.00332 0.40754 D20 -2.53081 0.00080 0.00000 0.01044 0.00103 -2.52978 D21 3.12322 0.00005 0.00000 0.04265 0.00427 3.12750 D22 0.18818 0.00044 0.00000 0.01996 0.00199 0.19018 D23 -1.06980 0.00089 0.00000 0.01353 0.00132 -1.06848 D24 -2.72534 0.00080 0.00000 -0.01589 -0.00160 -2.72694 D25 0.59659 0.00101 0.00000 -0.03053 -0.00306 0.59353 D26 1.86259 0.00055 0.00000 0.03736 0.00372 1.86631 D27 0.20705 0.00047 0.00000 0.00793 0.00079 0.20784 D28 -2.75420 0.00067 0.00000 -0.00671 -0.00067 -2.75487 D29 0.59017 -0.00022 0.00000 -0.02673 -0.00257 0.58760 D30 -2.55600 -0.00035 0.00000 0.01064 0.00089 -2.55512 D31 2.55401 -0.00015 0.00000 -0.03015 -0.00288 2.55113 D32 -0.59216 -0.00027 0.00000 0.00722 0.00057 -0.59159 D33 -1.66662 0.00034 0.00000 -0.00450 -0.00032 -1.66694 D34 1.47040 0.00022 0.00000 0.03288 0.00313 1.47353 D35 0.47881 0.00034 0.00000 0.01611 0.00160 0.48042 D36 -2.77931 0.00030 0.00000 0.02949 0.00294 -2.77637 D37 1.88589 -0.00038 0.00000 -0.04521 -0.00451 1.88138 D38 -1.37223 -0.00042 0.00000 -0.03183 -0.00317 -1.37541 D39 -2.48414 0.00053 0.00000 0.00177 0.00017 -2.48397 D40 0.54092 0.00049 0.00000 0.01515 0.00151 0.54243 D41 0.40469 0.00058 0.00000 0.06266 0.00622 0.41091 D42 -2.66019 0.00056 0.00000 0.08282 0.00825 -2.65194 D43 -2.37058 0.00010 0.00000 -0.29380 -0.02939 -2.39997 D44 0.84773 0.00008 0.00000 -0.27365 -0.02736 0.82037 D45 -1.60996 -0.00066 0.00000 -0.00870 -0.00087 -1.61083 D46 1.53798 -0.00023 0.00000 0.00235 0.00023 1.53822 D47 1.16602 -0.00016 0.00000 0.34196 0.03420 1.20022 D48 -1.96922 0.00028 0.00000 0.35302 0.03530 -1.93392 D49 -0.39017 0.00020 0.00000 -0.07308 -0.00730 -0.39747 D50 2.78066 -0.00020 0.00000 -0.07887 -0.00788 2.77278 D51 2.68241 0.00022 0.00000 -0.09092 -0.00910 2.67331 D52 -0.42995 -0.00018 0.00000 -0.09672 -0.00968 -0.43962 D53 3.11283 0.00023 0.00000 -0.00528 -0.00053 3.11230 D54 -0.00019 -0.00019 0.00000 -0.01083 -0.00108 -0.00128 D55 3.12994 0.00001 0.00000 0.00469 0.00047 3.13041 D56 -1.06698 0.00004 0.00000 0.00533 0.00053 -1.06645 D57 1.04381 -0.00006 0.00000 0.00390 0.00039 1.04420 D58 3.11280 -0.00012 0.00000 0.01724 0.00172 3.11452 D59 -0.02257 0.00032 0.00000 0.02811 0.00281 -0.01976 D60 -3.09764 0.00003 0.00000 -0.02924 -0.00292 -3.10056 D61 -1.00922 -0.00011 0.00000 -0.03215 -0.00321 -1.01243 D62 1.10092 0.00015 0.00000 -0.02806 -0.00281 1.09812 D63 3.03607 -0.00011 0.00000 0.00937 0.00094 3.03700 D64 -0.06595 -0.00028 0.00000 -0.00322 -0.00032 -0.06627 D65 0.00965 -0.00001 0.00000 -0.00316 -0.00032 0.00934 D66 -3.09236 -0.00018 0.00000 -0.01575 -0.00157 -3.09394 D67 -3.06233 0.00018 0.00000 -0.00475 -0.00048 -3.06280 D68 0.11779 0.00008 0.00000 -0.00783 -0.00078 0.11701 D69 -0.03360 0.00010 0.00000 0.00830 0.00083 -0.03277 D70 -3.13667 0.00000 0.00000 0.00523 0.00052 -3.13615 D71 0.01384 -0.00007 0.00000 -0.00275 -0.00027 0.01357 D72 -3.12686 -0.00012 0.00000 -0.00562 -0.00056 -3.12742 D73 3.11542 0.00011 0.00000 0.00998 0.00100 3.11642 D74 -0.02528 0.00006 0.00000 0.00711 0.00071 -0.02457 D75 -0.01387 0.00007 0.00000 0.00370 0.00037 -0.01350 D76 -3.14116 -0.00003 0.00000 -0.00186 -0.00019 -3.14135 D77 3.12682 0.00012 0.00000 0.00659 0.00066 3.12748 D78 -0.00047 0.00001 0.00000 0.00102 0.00010 -0.00036 D79 -0.00997 0.00002 0.00000 0.00137 0.00014 -0.00983 D80 -3.13927 -0.00004 0.00000 -0.00397 -0.00040 -3.13967 D81 3.11733 0.00012 0.00000 0.00692 0.00069 3.11802 D82 -0.01198 0.00006 0.00000 0.00159 0.00016 -0.01182 D83 0.03401 -0.00011 0.00000 -0.00750 -0.00075 0.03326 D84 3.13679 -0.00001 0.00000 -0.00447 -0.00045 3.13634 D85 -3.11983 -0.00005 0.00000 -0.00218 -0.00022 -3.12005 D86 -0.01705 0.00005 0.00000 0.00086 0.00009 -0.01697 D87 3.07984 0.00006 0.00000 0.00664 0.00066 3.08051 D88 -0.04474 -0.00004 0.00000 0.00551 0.00055 -0.04418 D89 0.01237 0.00008 0.00000 0.00113 0.00011 0.01248 D90 -3.11221 -0.00002 0.00000 0.00000 0.00000 -3.11221 D91 -3.10118 -0.00009 0.00000 -0.00937 -0.00094 -3.10212 D92 0.03802 0.00007 0.00000 0.00016 0.00002 0.03804 D93 -0.02469 -0.00018 0.00000 -0.00521 -0.00052 -0.02521 D94 3.11451 -0.00001 0.00000 0.00433 0.00043 3.11494 D95 0.00146 0.00008 0.00000 0.00490 0.00049 0.00195 D96 -3.13614 -0.00008 0.00000 -0.00201 -0.00020 -3.13634 D97 3.12642 0.00017 0.00000 0.00601 0.00060 3.12702 D98 -0.01118 0.00001 0.00000 -0.00090 -0.00009 -0.01127 D99 -0.00357 -0.00014 0.00000 -0.00683 -0.00068 -0.00425 D100 -3.13570 -0.00010 0.00000 -0.00443 -0.00044 -3.13615 D101 3.13399 0.00002 0.00000 0.00016 0.00002 3.13400 D102 0.00185 0.00006 0.00000 0.00256 0.00026 0.00211 D103 -0.00849 0.00004 0.00000 0.00274 0.00027 -0.00822 D104 -3.13043 0.00002 0.00000 0.00086 0.00009 -3.13034 D105 3.12365 0.00001 0.00000 0.00034 0.00003 3.12368 D106 0.00171 -0.00002 0.00000 -0.00154 -0.00015 0.00156 D107 0.02302 0.00011 0.00000 0.00330 0.00033 0.02335 D108 -3.11618 -0.00005 0.00000 -0.00625 -0.00063 -3.11680 D109 -3.13809 0.00014 0.00000 0.00516 0.00052 -3.13757 D110 0.00591 -0.00003 0.00000 -0.00439 -0.00044 0.00547 Item Value Threshold Converged? Maximum Force 0.008130 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.039883 0.001800 NO RMS Displacement 0.008262 0.001200 NO Predicted change in Energy=-7.359450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.346302 -0.182370 -0.324104 2 6 0 0.222427 -0.625055 1.017229 3 6 0 1.174174 -0.679920 2.061729 4 6 0 2.341569 0.015890 2.278720 5 6 0 2.707252 -1.616259 -0.513820 6 6 0 1.515123 -1.566530 -0.932283 7 6 0 0.685221 -2.437091 -1.803932 8 8 0 -0.525912 -2.529120 -1.764558 9 8 0 1.462610 -3.153348 -2.637862 10 6 0 0.750751 -4.057529 -3.498936 11 1 0 1.519136 -4.538786 -4.104153 12 1 0 0.202451 -4.797755 -2.910067 13 1 0 0.046280 -3.510930 -4.131513 14 6 0 4.043677 -1.672954 -0.049740 15 8 0 4.918938 -0.860013 -0.329783 16 8 0 4.258084 -2.756270 0.750841 17 6 0 5.603710 -2.891837 1.227142 18 1 0 5.615927 -3.815593 1.807511 19 1 0 6.309278 -2.954705 0.394032 20 1 0 5.883594 -2.043281 1.859445 21 1 0 3.060627 -0.492169 2.922010 22 6 0 2.713905 1.389082 1.964693 23 6 0 1.750244 2.414123 1.875542 24 6 0 2.138189 3.737641 1.697637 25 6 0 3.492562 4.065084 1.588691 26 6 0 4.460933 3.061085 1.674991 27 6 0 4.077907 1.739430 1.880749 28 1 0 4.831084 0.959035 1.942806 29 1 0 5.515122 3.311233 1.592645 30 1 0 3.792847 5.100257 1.449939 31 1 0 1.383428 4.516947 1.644192 32 1 0 0.700357 2.162645 1.983511 33 1 0 1.035057 -1.542598 2.716064 34 1 0 -0.595110 -1.332801 1.144573 35 1 0 -0.545785 -0.471467 -0.876913 36 6 0 0.859918 1.121765 -0.891190 37 6 0 2.191281 1.454575 -1.168712 38 6 0 2.509478 2.677242 -1.761450 39 6 0 1.510390 3.593806 -2.087700 40 6 0 0.178390 3.275290 -1.819817 41 6 0 -0.139745 2.047936 -1.241516 42 1 0 -1.182456 1.798493 -1.057590 43 1 0 -0.616129 3.971628 -2.076048 44 1 0 1.765134 4.542066 -2.553810 45 1 0 3.550748 2.906626 -1.969778 46 1 0 2.994702 0.764272 -0.943178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417917 0.000000 3 C 2.573932 1.414148 0.000000 4 C 3.285589 2.548124 1.376244 0.000000 5 C 2.768775 3.082361 3.140145 3.255137 0.000000 6 C 1.911001 2.521514 3.141088 3.673910 1.264419 7 C 2.718184 3.384760 4.274349 5.042684 2.535106 8 O 2.888408 3.453087 4.577150 5.572039 3.584830 9 O 3.927637 4.614109 5.318570 5.915185 2.902296 10 C 5.025933 5.697083 6.519857 7.246017 4.324189 11 H 5.885803 6.574747 7.282029 7.884323 4.779464 12 H 5.292417 5.730225 6.528366 7.393951 4.705097 13 H 5.066132 5.904984 6.902391 7.667979 4.874243 14 C 3.995960 4.103469 3.698440 3.342318 1.415845 15 O 4.622578 4.891508 4.446911 3.770188 2.344639 16 O 4.804426 4.571604 3.942100 3.700313 2.303058 17 C 6.114565 5.842993 5.020945 4.494691 3.612135 18 H 6.746335 6.316163 5.442999 5.061987 4.322735 19 H 6.615032 6.547167 5.858767 5.302754 3.948446 20 H 6.236384 5.896567 4.906965 4.118484 3.987968 21 H 4.242734 3.420706 2.081835 1.090408 3.632270 22 C 3.648780 3.340943 2.580883 1.457019 3.895530 23 C 3.681205 3.508209 3.152717 2.502747 4.782144 24 C 4.760754 4.813130 4.536159 3.772328 5.820535 25 C 5.621263 5.746108 5.302241 4.265783 6.108595 26 C 5.607724 5.655547 4.994744 3.758910 5.453791 27 C 4.741262 4.604474 3.783870 2.478677 4.344342 28 H 5.153150 4.960419 4.009153 2.683290 4.144613 29 H 6.526553 6.621034 5.915503 4.626168 6.049919 30 H 6.552254 6.761237 6.375122 5.351997 7.081416 31 H 5.199365 5.308596 5.217811 4.645447 6.635190 32 H 3.309008 2.988878 2.882846 2.718324 4.954232 33 H 3.401062 2.094825 1.091659 2.080175 3.637831 34 H 2.089680 1.088801 2.097092 3.424813 3.706239 35 H 1.088574 2.049759 3.411353 4.304922 3.467655 36 C 1.512003 2.664551 3.473407 3.669684 3.324428 37 C 2.607086 3.602718 4.003289 3.738608 3.182001 38 C 3.862988 4.884345 5.260254 4.840865 4.475472 39 C 4.327225 5.394277 5.966200 5.705960 5.572643 40 C 3.771043 4.823221 5.630424 5.665779 5.659331 41 C 2.460112 3.518235 4.480961 4.762164 4.696942 42 H 2.607474 3.485994 4.628865 5.169855 5.204425 43 H 4.609911 5.603663 6.477908 6.584820 6.686546 44 H 5.413406 6.467720 6.994396 6.646194 6.555464 45 H 4.745378 5.698482 5.896139 5.279034 4.825742 46 H 2.879828 3.668642 3.798615 3.371541 2.435961 6 7 8 9 10 6 C 0.000000 7 C 1.485391 0.000000 8 O 2.405220 1.215262 0.000000 9 O 2.330181 1.346401 2.259765 0.000000 10 C 3.657465 2.345880 2.640828 1.437267 0.000000 11 H 4.346847 3.225454 3.700633 2.018080 1.090097 12 H 4.009433 2.651290 2.643749 2.089539 1.093313 13 H 4.021599 2.641781 2.625611 2.089222 1.093253 14 C 2.680260 3.865271 4.955276 3.943583 5.331652 15 O 3.528190 4.752331 5.872894 4.746874 6.135261 16 O 3.431068 4.403873 5.409755 4.410856 5.661737 17 C 4.810000 5.795321 6.830380 5.670569 6.873563 18 H 5.420457 6.265354 7.220587 6.119637 7.203253 19 H 5.164307 6.060445 7.180560 5.720317 6.875219 20 H 5.206206 6.371696 7.379106 6.403368 7.688662 21 H 4.289337 5.635584 6.243104 6.367708 7.699082 22 C 4.308735 5.740879 6.305239 6.586571 7.960578 23 C 4.876963 6.181187 6.547279 7.172885 8.471498 24 C 5.953060 7.245648 7.639144 8.169374 9.470693 25 C 6.479248 7.852983 8.418785 8.607567 9.968868 26 C 6.073755 7.522556 8.243149 8.136941 9.550374 27 C 5.040872 6.521543 7.259747 7.155200 8.579960 28 H 5.063617 6.539105 7.389802 7.017181 8.451485 29 H 6.794692 8.240626 9.048460 8.724153 10.145053 30 H 7.437006 8.778190 9.337668 9.500637 10.844849 31 H 6.607894 7.793311 8.056811 8.784968 10.018667 32 H 4.803379 5.958400 6.128982 7.085047 8.291582 33 H 3.679874 4.620917 4.846217 5.607302 6.710584 34 H 2.970024 3.398880 3.146269 4.674977 5.549564 35 H 2.334431 2.497682 2.241036 3.785112 4.627726 36 C 2.767293 3.678188 4.001531 4.657326 5.799771 37 C 3.104861 4.220993 4.858806 4.891044 6.155352 38 C 4.436875 5.430112 6.026592 5.988306 7.174198 39 C 5.288107 6.093697 6.460741 6.769715 7.817389 40 C 5.100764 5.734843 5.847245 6.606497 7.544354 41 C 3.987302 4.594817 4.623001 5.618778 6.570056 42 H 4.314628 4.688860 4.433857 5.832183 6.632530 43 H 6.043313 6.545169 6.508832 7.443257 8.268031 44 H 6.325093 7.101912 7.474856 7.701816 8.710641 45 H 5.022877 6.065810 6.797691 6.444372 7.660141 46 H 2.760781 4.040214 4.890380 4.535086 5.900592 11 12 13 14 15 11 H 0.000000 12 H 1.796264 0.000000 13 H 1.796258 1.781077 0.000000 14 C 5.569971 5.718467 6.001517 0.000000 15 O 6.271993 6.664002 6.724828 1.226939 0.000000 16 O 5.852365 5.832501 6.492009 1.363993 2.280410 17 C 6.915121 7.065594 7.744901 2.355803 2.649762 18 H 7.228726 7.247476 8.147748 3.242261 3.713391 19 H 6.759323 7.183817 7.746940 2.640600 2.616236 20 H 7.800035 7.912696 8.492338 2.677205 2.668971 21 H 8.253380 7.792327 8.243263 3.345435 3.763347 22 C 8.567263 8.267263 8.263781 3.899012 3.896822 23 C 9.173501 8.792548 8.607813 5.066630 5.062019 24 C 10.126364 9.890955 9.533984 5.996561 5.742944 25 C 10.503784 10.469650 10.099187 5.992767 5.474639 26 C 9.990531 10.045834 9.818148 5.055682 4.427628 27 C 9.043360 8.983644 8.942460 3.920755 3.514383 28 H 8.818206 8.838283 8.931533 3.393761 2.912269 29 H 10.490197 10.688994 10.450652 5.450202 4.631464 30 H 11.354684 11.396106 10.924372 6.941781 6.321416 31 H 10.726984 10.435499 9.979656 6.947027 6.731129 32 H 9.090613 8.523039 8.367245 5.479390 5.681920 33 H 7.465042 6.553063 7.193144 4.088821 4.982733 34 H 6.503653 5.392784 5.743928 4.802127 5.727301 35 H 5.587670 4.838423 4.492359 4.815697 5.505770 36 C 6.542136 6.288787 5.711704 4.319121 4.551731 37 C 6.707382 6.788180 6.167289 3.803275 3.674401 38 C 7.651150 7.906787 7.069513 4.920155 4.513019 39 C 8.378855 8.532601 7.536449 6.189473 5.877497 40 C 8.250793 8.146366 7.170368 6.523705 6.464807 41 C 7.370990 7.054406 6.267988 5.724191 5.905734 42 H 7.532679 6.990002 6.256897 6.354460 6.695099 43 H 9.005538 8.846906 7.787965 7.594802 7.551898 44 H 9.215528 9.476347 8.384173 7.077329 6.638917 45 H 8.007320 8.452971 7.624921 4.990198 4.330022 46 H 6.347558 6.526980 6.093934 2.799759 2.591763 16 17 18 19 20 16 O 0.000000 17 C 1.433858 0.000000 18 H 2.020508 1.091010 0.000000 19 H 2.091431 1.093550 1.794376 0.000000 20 H 2.092759 1.094618 1.793162 1.777452 0.000000 21 H 3.357682 3.885647 4.337835 4.796717 3.391775 22 C 4.587143 5.217396 5.961131 5.853390 4.673235 23 C 5.855526 6.589600 7.331950 7.197498 6.078922 24 C 6.896467 7.495410 8.316133 7.992801 6.890087 25 C 6.915121 7.279177 8.164657 7.657581 6.565247 26 C 5.893795 6.078139 6.974257 6.422380 5.302126 27 C 4.639017 4.919746 5.764473 5.405946 4.191642 28 H 3.943679 3.992284 4.840594 4.461067 3.182551 29 H 6.253269 6.214460 7.130776 6.428790 5.373805 30 H 7.901278 8.197708 9.107351 8.504692 7.454465 31 H 7.871557 8.536672 9.347295 9.036176 7.958292 32 H 6.194564 7.082566 7.741649 7.757172 6.676163 33 H 3.965224 4.990984 5.193876 5.933236 4.949019 34 H 5.072946 6.392400 6.721661 7.131932 6.556632 35 H 5.563008 6.935526 7.507063 7.400922 7.162064 36 C 5.411373 6.565050 7.367503 6.925671 6.543762 37 C 5.068291 6.022962 6.954190 6.232320 5.919282 38 C 6.236368 7.037087 8.033954 7.127651 6.839509 39 C 7.478677 8.355059 9.323481 8.489483 8.153626 40 C 7.722170 8.760794 9.643907 9.016749 8.624009 41 C 6.811078 7.967616 8.763863 8.324142 7.914205 42 H 7.322279 8.559862 9.270640 8.990338 8.555547 43 H 8.775755 9.833850 10.703334 10.101319 9.690905 44 H 8.390544 9.181131 10.183328 9.248815 8.933383 45 H 6.322221 6.932324 7.982549 6.895816 6.678824 46 H 4.106100 4.988421 5.950821 5.158036 4.907418 21 22 23 24 25 21 H 0.000000 22 C 2.139107 0.000000 23 C 3.355404 1.409716 0.000000 24 C 4.499031 2.432796 1.390630 0.000000 25 C 4.767900 2.812236 2.417360 1.397646 0.000000 26 C 4.017652 2.435493 2.794032 2.419376 1.397572 27 C 2.664417 1.410777 2.423480 2.790857 2.415905 28 H 2.489850 2.160525 3.407841 3.877169 3.400674 29 H 4.717799 3.417587 3.880612 3.405367 2.158485 30 H 5.829097 3.898962 3.401276 2.157769 1.086740 31 H 5.434801 3.414150 2.147078 1.086203 2.157708 32 H 3.674193 2.157111 1.084970 2.151673 3.401700 33 H 2.291014 3.460901 4.107750 5.489537 6.225464 34 H 4.150946 4.362433 4.480451 5.786725 6.785534 35 H 5.238172 4.707648 4.601564 5.616815 6.554979 36 C 4.689178 3.415376 3.180829 3.895999 4.663020 37 C 4.612979 3.177365 3.222224 3.664855 4.013896 38 C 5.681878 3.947821 3.724699 3.636974 3.757127 39 C 6.647979 4.767719 4.142037 3.839739 4.203208 40 C 6.707158 4.930430 4.107069 4.053031 4.819278 41 C 5.833478 4.342486 3.663633 4.084447 5.027188 42 H 6.252048 4.948074 4.193208 4.730566 5.830611 43 H 7.643599 5.838344 4.862161 4.677790 5.506395 44 H 7.550260 5.590916 4.914012 4.342933 4.513516 45 H 5.976756 4.299221 4.274442 4.016944 3.742741 46 H 4.064809 2.987465 3.495120 4.067977 4.189700 26 27 28 29 30 26 C 0.000000 27 C 1.391336 0.000000 28 H 2.151128 1.086344 0.000000 29 H 1.086586 2.149222 2.474542 0.000000 30 H 2.157594 3.400296 4.297740 2.487409 0.000000 31 H 3.404632 3.876954 4.963289 4.304335 2.486620 32 H 3.878699 3.405512 4.302701 4.965279 4.298575 33 H 5.832182 4.552845 4.611498 6.700204 7.303149 34 H 6.719460 5.640713 5.944179 7.687832 7.793051 35 H 6.637647 5.819905 6.237617 7.559242 7.435191 36 C 4.828411 4.291924 4.881411 5.712630 5.469127 37 C 3.977290 3.597181 4.110433 4.703211 4.765851 38 C 3.970471 4.074933 4.697191 4.548165 4.222683 39 C 4.811168 5.077346 5.849274 5.446345 4.471453 40 C 5.531704 5.591001 6.416380 6.334580 5.204431 41 C 5.540643 5.256644 6.002896 6.450265 5.659141 42 H 6.396013 6.025674 6.772719 7.360006 6.476340 43 H 6.377769 6.532452 7.409388 7.175491 5.757208 44 H 5.229091 5.733149 6.515958 5.724548 4.522521 45 H 3.759871 4.057930 4.554194 4.088194 4.070023 46 H 3.778887 3.177865 3.426242 4.389753 5.016453 31 32 33 34 35 31 H 0.000000 32 H 2.474764 0.000000 33 H 6.163469 3.791765 0.000000 34 H 6.195465 3.821021 2.273993 0.000000 35 H 5.912877 4.083313 4.068890 2.197894 0.000000 36 C 4.269600 3.061502 4.487959 3.505186 2.124757 37 C 4.235938 3.558191 5.040970 4.569981 3.359511 38 C 4.031240 4.190759 6.326855 5.844988 4.475646 39 C 3.846470 4.390801 7.048740 6.257170 4.713842 40 C 3.872104 3.996966 6.672342 5.533572 3.930864 41 C 4.091868 3.334626 5.471246 4.162951 2.577828 42 H 4.612307 3.595259 5.506425 3.872919 2.364469 43 H 4.258613 4.635254 7.489823 6.205628 4.602605 44 H 4.215394 5.232845 8.082556 7.332315 5.769562 45 H 4.511229 4.930185 6.934075 6.697765 5.421019 46 H 4.834589 3.973031 4.748885 4.652222 3.750532 36 37 38 39 40 36 C 0.000000 37 C 1.400110 0.000000 38 C 2.428562 1.395530 0.000000 39 C 2.822364 2.425791 1.394527 0.000000 40 C 2.442233 2.791178 2.407289 1.395506 0.000000 41 C 1.407071 2.406463 2.772137 2.414268 1.393572 42 H 2.157995 3.393041 3.859792 3.396424 2.147981 43 H 3.421159 3.878192 3.397620 2.159854 1.087107 44 H 3.909243 3.410674 2.158575 1.086899 2.158986 45 H 3.404357 2.144367 1.086398 2.156196 3.395762 46 H 2.165134 1.082990 2.136461 3.394020 3.873670 41 42 43 44 45 41 C 0.000000 42 H 1.087794 0.000000 43 H 2.150344 2.465867 0.000000 44 H 3.401671 4.295829 2.494808 0.000000 45 H 3.858427 4.946035 4.302137 2.490818 0.000000 46 H 3.400229 4.304806 4.960708 4.286921 2.439830 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.593283 1.377642 1.070784 2 6 0 -0.525760 0.576180 2.238512 3 6 0 -0.055161 -0.744320 2.424605 4 6 0 0.832768 -1.513101 1.707244 5 6 0 -1.638909 -0.797419 -0.286379 6 6 0 -1.919269 0.356254 0.148584 7 6 0 -3.159187 1.172707 0.197479 8 8 0 -3.404545 2.038343 1.014386 9 8 0 -4.010912 0.801416 -0.776946 10 6 0 -5.260765 1.510973 -0.788474 11 1 0 -5.813917 1.099738 -1.632997 12 1 0 -5.804199 1.347645 0.146051 13 1 0 -5.092560 2.582982 -0.921539 14 6 0 -1.327331 -2.088263 -0.777560 15 8 0 -0.556438 -2.319594 -1.703621 16 8 0 -1.997985 -3.064785 -0.101466 17 6 0 -1.753067 -4.396295 -0.573742 18 1 0 -2.387167 -5.042771 0.034772 19 1 0 -2.014479 -4.490674 -1.631385 20 1 0 -0.700786 -4.670121 -0.447600 21 1 0 0.706020 -2.588976 1.831406 22 6 0 2.033241 -1.152896 0.964262 23 6 0 2.803010 -0.022642 1.306722 24 6 0 4.010049 0.233227 0.665285 25 6 0 4.466926 -0.622170 -0.341181 26 6 0 3.716126 -1.747239 -0.692929 27 6 0 2.521733 -2.021663 -0.034193 28 1 0 1.936372 -2.893736 -0.311654 29 1 0 4.068303 -2.416018 -1.473554 30 1 0 5.410685 -0.419881 -0.840582 31 1 0 4.597340 1.101350 0.950397 32 1 0 2.459638 0.628198 2.104006 33 1 0 -0.627888 -1.296196 3.172360 34 1 0 -1.247672 0.884347 2.993073 35 1 0 -1.190882 2.262660 1.282002 36 6 0 0.471308 1.747548 0.062831 37 6 0 0.867924 1.004999 -1.055930 38 6 0 1.819964 1.509618 -1.942768 39 6 0 2.397918 2.761338 -1.733316 40 6 0 2.010809 3.514596 -0.624179 41 6 0 1.049172 3.016345 0.252771 42 1 0 0.736581 3.620278 1.101798 43 1 0 2.441690 4.497129 -0.448762 44 1 0 3.135092 3.150216 -2.430953 45 1 0 2.104959 0.913477 -2.805123 46 1 0 0.432612 0.034808 -1.261113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2704656 0.1808861 0.1359670 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.0070700609 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.76D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000439 0.000326 -0.001177 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12304919 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.000174174 0.000060155 -0.001400246 2 6 0.000125305 -0.000908065 0.001072544 3 6 -0.000020171 0.000741780 0.000293748 4 6 0.001387871 0.000365611 0.000340133 5 6 -0.004840839 -0.004632484 -0.001298592 6 6 0.005682765 0.004079306 0.001687428 7 6 0.001134030 -0.000358462 0.000976170 8 8 -0.000117967 -0.000048589 -0.000471151 9 8 -0.000452542 0.000036918 -0.000085091 10 6 0.000191607 -0.000243731 -0.000353279 11 1 -0.000146668 -0.000182115 -0.000181856 12 1 -0.000005683 -0.000017365 -0.000106739 13 1 -0.000020420 -0.000142217 -0.000053687 14 6 -0.000683757 0.002194235 0.000583496 15 8 -0.000233131 0.000256390 -0.001010133 16 8 -0.000429872 -0.000471729 -0.000032024 17 6 -0.000074180 0.000372872 -0.000203768 18 1 -0.000340645 0.000006712 -0.000107524 19 1 -0.000055987 0.000016569 0.000004077 20 1 -0.000000043 -0.000027779 0.000031805 21 1 0.000106640 -0.000204717 0.000306354 22 6 -0.000318381 -0.000296590 0.000494505 23 6 0.000083260 0.000141891 0.000652233 24 6 -0.000069818 -0.000040120 0.000066752 25 6 -0.000125054 0.000022272 0.000164335 26 6 -0.000102689 -0.000112784 0.000183052 27 6 -0.000196491 -0.000496850 -0.000377225 28 1 0.000003592 0.000019270 -0.000016245 29 1 -0.000025038 -0.000081308 0.000022575 30 1 -0.000026568 -0.000000680 -0.000090539 31 1 -0.000036867 -0.000012475 -0.000087638 32 1 -0.000092529 -0.000001965 -0.000298122 33 1 0.000225381 0.000543170 0.000046177 34 1 -0.000321647 -0.000037346 -0.000095521 35 1 -0.000085427 0.000099903 0.000072507 36 6 -0.000178471 -0.000215583 -0.000477791 37 6 0.000042525 -0.000280213 -0.000348336 38 6 -0.000061336 0.000038160 -0.000354795 39 6 0.000213610 0.000081890 0.000172486 40 6 -0.000056140 0.000016730 0.000055158 41 6 -0.000127791 -0.000196781 -0.000164287 42 1 0.000011520 0.000012392 0.000063563 43 1 0.000031217 0.000017161 0.000046085 44 1 0.000019997 0.000030483 0.000003450 45 1 0.000022873 0.000061901 0.000050067 46 1 0.000138131 -0.000205825 0.000225889 ------------------------------------------------------------------- Cartesian Forces: Max 0.005682765 RMS 0.000928346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006047960 RMS 0.000557092 Search for a saddle point. Step number 62 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.01296 -0.00098 0.00157 0.00222 0.00721 Eigenvalues --- 0.01114 0.01197 0.01273 0.01425 0.01574 Eigenvalues --- 0.01738 0.01838 0.01920 0.01983 0.02071 Eigenvalues --- 0.02115 0.02123 0.02131 0.02138 0.02147 Eigenvalues --- 0.02151 0.02153 0.02157 0.02161 0.02166 Eigenvalues --- 0.02174 0.02202 0.02240 0.02298 0.02345 Eigenvalues --- 0.02409 0.02547 0.02870 0.04178 0.04650 Eigenvalues --- 0.05011 0.05635 0.06637 0.06694 0.07188 Eigenvalues --- 0.07841 0.08128 0.09325 0.10165 0.10174 Eigenvalues --- 0.10636 0.10644 0.13889 0.15381 0.15928 Eigenvalues --- 0.15991 0.15995 0.15998 0.15998 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16013 0.16022 0.16026 0.16041 0.16067 Eigenvalues --- 0.16116 0.17106 0.18526 0.20998 0.22001 Eigenvalues --- 0.22010 0.22031 0.22037 0.22975 0.23527 Eigenvalues --- 0.23805 0.24824 0.24979 0.25047 0.25110 Eigenvalues --- 0.25253 0.26009 0.28982 0.30031 0.31648 Eigenvalues --- 0.32562 0.33137 0.34424 0.34442 0.34443 Eigenvalues --- 0.34453 0.34459 0.34524 0.34755 0.34761 Eigenvalues --- 0.34778 0.34780 0.34891 0.35102 0.35150 Eigenvalues --- 0.35153 0.35175 0.35180 0.35183 0.35188 Eigenvalues --- 0.35215 0.35469 0.36025 0.36506 0.37991 Eigenvalues --- 0.38713 0.39851 0.40125 0.41607 0.41777 Eigenvalues --- 0.42046 0.42188 0.45069 0.45345 0.45736 Eigenvalues --- 0.45942 0.46396 0.46416 0.46471 0.46740 Eigenvalues --- 0.47832 0.54786 0.55244 0.62201 0.65248 Eigenvalues --- 0.96869 0.97842 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D5 D14 1 0.67120 0.33598 -0.22899 0.22090 -0.18999 D6 A24 D25 D11 D35 1 0.16030 0.13744 -0.11200 0.09702 0.09696 RFO step: Lambda0=5.880972298D-07 Lambda=-9.85151300D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02724477 RMS(Int)= 0.04523488 Iteration 2 RMS(Cart)= 0.00643562 RMS(Int)= 0.01934864 Iteration 3 RMS(Cart)= 0.00482829 RMS(Int)= 0.00121019 Iteration 4 RMS(Cart)= 0.00113648 RMS(Int)= 0.00119559 Iteration 5 RMS(Cart)= 0.00001538 RMS(Int)= 0.00119558 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.00119558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67947 0.00179 0.00000 0.00547 0.00546 2.68493 R2 3.61127 -0.00063 0.00000 0.01052 0.00978 3.62105 R3 2.05711 0.00001 0.00000 0.00060 0.00060 2.05771 R4 2.85727 -0.00026 0.00000 0.00121 0.00121 2.85848 R5 2.67235 0.00073 0.00000 0.00161 0.00109 2.67344 R6 2.05754 0.00025 0.00000 0.00086 0.00086 2.05839 R7 2.60072 -0.00026 0.00000 -0.00518 -0.00613 2.59459 R8 2.06294 -0.00043 0.00000 -0.00194 -0.00194 2.06100 R9 6.15132 0.00073 0.00000 -0.09602 -0.09511 6.05621 R10 2.06057 0.00035 0.00000 0.00190 0.00190 2.06247 R11 2.75337 -0.00119 0.00000 -0.00414 -0.00414 2.74922 R12 2.38941 -0.00605 0.00000 -0.01939 -0.01893 2.37047 R13 2.67556 -0.00205 0.00000 -0.00978 -0.00978 2.66578 R14 2.80698 0.00040 0.00000 -0.00104 -0.00104 2.80595 R15 2.29651 0.00011 0.00000 -0.00068 -0.00068 2.29584 R16 2.54433 0.00052 0.00000 0.00172 0.00172 2.54605 R17 2.71604 0.00078 0.00000 0.00339 0.00339 2.71943 R18 2.05998 0.00008 0.00000 0.00034 0.00034 2.06033 R19 2.06606 -0.00004 0.00000 -0.00013 -0.00013 2.06593 R20 2.06595 -0.00003 0.00000 -0.00019 -0.00019 2.06576 R21 2.31858 0.00023 0.00000 -0.00098 -0.00098 2.31760 R22 2.57757 -0.00024 0.00000 -0.00212 -0.00212 2.57545 R23 2.70960 -0.00057 0.00000 -0.00232 -0.00232 2.70728 R24 2.06171 -0.00007 0.00000 -0.00044 -0.00044 2.06127 R25 2.06651 -0.00004 0.00000 -0.00035 -0.00035 2.06616 R26 2.06853 -0.00000 0.00000 0.00007 0.00007 2.06860 R27 2.66398 0.00005 0.00000 0.00003 0.00004 2.66401 R28 2.66598 -0.00054 0.00000 -0.00215 -0.00215 2.66383 R29 2.62791 -0.00022 0.00000 -0.00051 -0.00051 2.62740 R30 2.05030 0.00006 0.00000 -0.00000 -0.00000 2.05029 R31 2.64117 -0.00007 0.00000 -0.00024 -0.00024 2.64092 R32 2.05263 0.00002 0.00000 0.00011 0.00011 2.05273 R33 2.64103 0.00019 0.00000 0.00055 0.00055 2.64158 R34 2.05364 0.00000 0.00000 0.00001 0.00001 2.05365 R35 2.62924 -0.00014 0.00000 -0.00044 -0.00044 2.62880 R36 2.05335 -0.00004 0.00000 -0.00020 -0.00020 2.05315 R37 2.05289 -0.00001 0.00000 0.00017 0.00017 2.05306 R38 2.64583 0.00012 0.00000 0.00100 0.00100 2.64682 R39 2.65898 -0.00007 0.00000 -0.00007 -0.00007 2.65891 R40 2.63717 0.00015 0.00000 0.00090 0.00090 2.63807 R41 2.04655 0.00028 0.00000 0.00074 0.00074 2.04729 R42 2.63527 -0.00006 0.00000 -0.00067 -0.00067 2.63461 R43 2.05299 0.00002 0.00000 0.00016 0.00016 2.05316 R44 2.63712 0.00022 0.00000 0.00066 0.00066 2.63778 R45 2.05394 0.00003 0.00000 0.00008 0.00008 2.05402 R46 2.63347 0.00012 0.00000 0.00033 0.00033 2.63380 R47 2.05433 -0.00002 0.00000 -0.00010 -0.00010 2.05423 R48 2.05563 -0.00000 0.00000 -0.00018 -0.00018 2.05545 A1 1.69951 -0.00007 0.00000 0.00058 -0.00003 1.69948 A2 1.90275 -0.00017 0.00000 0.00404 0.00384 1.90659 A3 2.28334 0.00089 0.00000 -0.00325 -0.00292 2.28042 A4 1.71859 0.00065 0.00000 0.00391 0.00379 1.72238 A5 1.87298 -0.00107 0.00000 -0.00833 -0.00788 1.86511 A6 1.89334 -0.00030 0.00000 0.00335 0.00330 1.89664 A7 2.28105 -0.00023 0.00000 0.00184 0.00119 2.28224 A8 1.95971 -0.00017 0.00000 -0.00048 -0.00015 1.95956 A9 1.97549 0.00030 0.00000 -0.00144 -0.00107 1.97442 A10 2.30195 0.00059 0.00000 0.00788 0.00532 2.30727 A11 1.96883 -0.00006 0.00000 -0.00156 -0.00025 1.96858 A12 1.99668 -0.00056 0.00000 -0.00915 -0.00798 1.98870 A13 1.27294 -0.00076 0.00000 0.01456 0.01533 1.28827 A14 2.00073 0.00020 0.00000 0.00419 0.00512 2.00586 A15 2.29066 -0.00022 0.00000 -0.01450 -0.01569 2.27497 A16 1.77053 0.00035 0.00000 -0.00423 -0.00491 1.76562 A17 1.83274 0.00060 0.00000 -0.00066 -0.00043 1.83230 A18 1.97987 -0.00001 0.00000 0.00811 0.00821 1.98808 A19 1.72975 0.00117 0.00000 0.02690 0.02362 1.75337 A20 1.41509 -0.00090 0.00000 0.01524 0.00632 1.42141 A21 3.13816 -0.00029 0.00000 -0.04499 -0.03974 3.09843 A22 2.09419 0.00040 0.00000 -0.00622 -0.00343 2.09076 A23 1.84371 0.00100 0.00000 0.00063 -0.00091 1.84280 A24 2.34329 -0.00140 0.00000 0.00447 0.00304 2.34633 A25 2.19220 0.00014 0.00000 0.00079 0.00078 2.19298 A26 1.93120 0.00060 0.00000 0.00256 0.00255 1.93375 A27 2.15940 -0.00073 0.00000 -0.00314 -0.00315 2.15625 A28 2.00399 0.00095 0.00000 0.00574 0.00574 2.00973 A29 1.83510 0.00039 0.00000 0.00433 0.00432 1.83942 A30 1.93011 0.00004 0.00000 0.00023 0.00023 1.93034 A31 1.92973 0.00014 0.00000 0.00101 0.00100 1.93073 A32 1.93224 -0.00019 0.00000 -0.00203 -0.00203 1.93021 A33 1.93231 -0.00021 0.00000 -0.00167 -0.00167 1.93064 A34 1.90392 -0.00015 0.00000 -0.00169 -0.00169 1.90223 A35 2.17975 -0.00058 0.00000 -0.00594 -0.00594 2.17381 A36 1.95256 -0.00082 0.00000 -0.00507 -0.00507 1.94749 A37 2.15085 0.00139 0.00000 0.01102 0.01102 2.16186 A38 2.00158 -0.00017 0.00000 -0.00266 -0.00266 1.99891 A39 1.84135 -0.00056 0.00000 -0.00651 -0.00651 1.83484 A40 1.93678 0.00003 0.00000 0.00045 0.00045 1.93723 A41 1.93751 0.00013 0.00000 0.00048 0.00048 1.93798 A42 1.92769 0.00018 0.00000 0.00220 0.00219 1.92988 A43 1.92434 0.00014 0.00000 0.00127 0.00127 1.92561 A44 1.89617 0.00007 0.00000 0.00198 0.00197 1.89815 A45 2.12261 -0.00013 0.00000 -0.00026 -0.00026 2.12235 A46 2.08742 -0.00021 0.00000 -0.00105 -0.00105 2.08636 A47 2.06756 0.00033 0.00000 0.00170 0.00170 2.06926 A48 2.10531 -0.00004 0.00000 -0.00002 -0.00003 2.10528 A49 2.07905 0.00008 0.00000 0.00043 0.00041 2.07946 A50 2.09818 -0.00004 0.00000 -0.00011 -0.00013 2.09806 A51 2.09819 -0.00016 0.00000 -0.00096 -0.00096 2.09723 A52 2.08896 0.00006 0.00000 0.00038 0.00037 2.08933 A53 2.09604 0.00011 0.00000 0.00059 0.00058 2.09662 A54 2.09246 0.00003 0.00000 0.00007 0.00007 2.09253 A55 2.09541 -0.00004 0.00000 -0.00030 -0.00030 2.09511 A56 2.09523 0.00001 0.00000 0.00027 0.00026 2.09550 A57 2.09531 0.00010 0.00000 0.00099 0.00099 2.09630 A58 2.09691 0.00003 0.00000 0.00029 0.00029 2.09719 A59 2.09091 -0.00012 0.00000 -0.00125 -0.00125 2.08966 A60 2.10699 -0.00026 0.00000 -0.00163 -0.00164 2.10535 A61 2.08120 0.00015 0.00000 0.00120 0.00120 2.08240 A62 2.09436 0.00011 0.00000 0.00050 0.00050 2.09486 A63 2.21727 -0.00066 0.00000 -0.00224 -0.00225 2.21503 A64 2.00400 0.00048 0.00000 0.00268 0.00267 2.00667 A65 2.05982 0.00018 0.00000 -0.00013 -0.00013 2.05969 A66 2.10513 -0.00005 0.00000 0.00042 0.00042 2.10554 A67 2.10905 -0.00010 0.00000 -0.00132 -0.00132 2.10773 A68 2.06889 0.00016 0.00000 0.00098 0.00097 2.06986 A69 2.10814 -0.00005 0.00000 -0.00034 -0.00035 2.10780 A70 2.07713 0.00006 0.00000 0.00073 0.00073 2.07786 A71 2.09791 -0.00000 0.00000 -0.00038 -0.00038 2.09753 A72 2.08163 0.00003 0.00000 -0.00024 -0.00023 2.08140 A73 2.10114 -0.00002 0.00000 -0.00016 -0.00016 2.10099 A74 2.10037 -0.00000 0.00000 0.00039 0.00039 2.10076 A75 2.09275 0.00007 0.00000 0.00092 0.00092 2.09368 A76 2.10151 -0.00005 0.00000 -0.00048 -0.00049 2.10103 A77 2.08875 -0.00002 0.00000 -0.00038 -0.00039 2.08837 A78 2.11864 -0.00018 0.00000 -0.00066 -0.00066 2.11798 A79 2.08057 0.00007 0.00000 0.00005 0.00004 2.08061 A80 2.08398 0.00011 0.00000 0.00062 0.00061 2.08459 D1 1.17720 -0.00074 0.00000 -0.01795 -0.01738 1.15982 D2 -1.54571 -0.00053 0.00000 -0.01724 -0.01695 -1.56266 D3 2.95106 -0.00011 0.00000 -0.01270 -0.01253 2.93854 D4 0.22815 0.00011 0.00000 -0.01199 -0.01210 0.21606 D5 -0.92692 0.00034 0.00000 -0.00412 -0.00386 -0.93078 D6 2.63336 0.00055 0.00000 -0.00341 -0.00343 2.62992 D7 -1.20513 0.00018 0.00000 0.02454 0.02428 -1.18084 D8 1.87793 0.00005 0.00000 0.00841 0.00782 1.88575 D9 -3.13510 0.00024 0.00000 0.01950 0.01960 -3.11550 D10 -0.05204 0.00011 0.00000 0.00337 0.00313 -0.04890 D11 1.18524 0.00061 0.00000 0.01672 0.01680 1.20204 D12 -2.01489 0.00048 0.00000 0.00059 0.00034 -2.01455 D13 1.48956 -0.00021 0.00000 0.02175 0.02172 1.51128 D14 -1.72359 -0.00024 0.00000 0.02698 0.02696 -1.69663 D15 -0.54466 0.00041 0.00000 0.03274 0.03277 -0.51189 D16 2.52538 0.00038 0.00000 0.03798 0.03800 2.56338 D17 -2.38554 0.00026 0.00000 0.03053 0.03053 -2.35500 D18 0.68450 0.00023 0.00000 0.03576 0.03577 0.72027 D19 0.40754 0.00032 0.00000 -0.02162 -0.02166 0.38589 D20 -2.52978 0.00063 0.00000 -0.00220 -0.00264 -2.53242 D21 3.12750 0.00002 0.00000 -0.02214 -0.02191 3.10559 D22 0.19018 0.00033 0.00000 -0.00272 -0.00289 0.18728 D23 -1.06848 0.00067 0.00000 0.01842 0.01723 -1.05125 D24 -2.72694 0.00066 0.00000 0.01802 0.01740 -2.70954 D25 0.59353 0.00088 0.00000 0.03325 0.03285 0.62638 D26 1.86631 0.00040 0.00000 -0.00051 -0.00124 1.86507 D27 0.20784 0.00039 0.00000 -0.00091 -0.00106 0.20678 D28 -2.75487 0.00061 0.00000 0.01432 0.01439 -2.74048 D29 0.58760 -0.00020 0.00000 -0.01022 -0.00631 0.58129 D30 -2.55512 -0.00030 0.00000 -0.02620 -0.03318 -2.58829 D31 2.55113 -0.00015 0.00000 -0.00343 0.00164 2.55276 D32 -0.59159 -0.00025 0.00000 -0.01941 -0.02523 -0.61682 D33 -1.66694 0.00020 0.00000 0.00350 0.00848 -1.65846 D34 1.47353 0.00011 0.00000 -0.01248 -0.01839 1.45514 D35 0.48042 0.00026 0.00000 -0.01111 -0.01143 0.46899 D36 -2.77637 0.00020 0.00000 -0.00702 -0.00735 -2.78371 D37 1.88138 -0.00027 0.00000 0.00602 0.00650 1.88788 D38 -1.37541 -0.00034 0.00000 0.01011 0.01059 -1.36482 D39 -2.48397 0.00047 0.00000 0.00427 0.00411 -2.47986 D40 0.54243 0.00040 0.00000 0.00835 0.00820 0.55063 D41 0.41091 0.00040 0.00000 -0.00818 -0.00989 0.40101 D42 -2.65194 0.00045 0.00000 0.01387 0.01261 -2.63933 D43 -2.39997 -0.00001 0.00000 0.35604 0.35566 -2.04430 D44 0.82037 0.00003 0.00000 0.37808 0.37817 1.19854 D45 -1.61083 -0.00065 0.00000 -0.00480 -0.00509 -1.61593 D46 1.53822 -0.00022 0.00000 -0.00522 -0.00552 1.53270 D47 1.20022 -0.00022 0.00000 -0.36650 -0.36620 0.83401 D48 -1.93392 0.00022 0.00000 -0.36693 -0.36663 -2.30055 D49 -0.39747 0.00022 0.00000 -0.00503 -0.00487 -0.40234 D50 2.77278 -0.00011 0.00000 -0.01275 -0.01261 2.76017 D51 2.67331 0.00018 0.00000 -0.02511 -0.02526 2.64806 D52 -0.43962 -0.00015 0.00000 -0.03283 -0.03299 -0.47261 D53 3.11230 0.00019 0.00000 0.00399 0.00398 3.11628 D54 -0.00128 -0.00015 0.00000 -0.00364 -0.00363 -0.00491 D55 3.13041 0.00001 0.00000 -0.00531 -0.00531 3.12509 D56 -1.06645 0.00003 0.00000 -0.00508 -0.00508 -1.07153 D57 1.04420 -0.00004 0.00000 -0.00639 -0.00639 1.03781 D58 3.11452 -0.00014 0.00000 0.00205 0.00205 3.11658 D59 -0.01976 0.00030 0.00000 0.00172 0.00172 -0.01804 D60 -3.10056 0.00004 0.00000 0.01244 0.01244 -3.08812 D61 -1.01243 -0.00007 0.00000 0.01141 0.01142 -1.00102 D62 1.09812 0.00013 0.00000 0.01455 0.01455 1.11266 D63 3.03700 -0.00011 0.00000 0.00318 0.00318 3.04019 D64 -0.06627 -0.00025 0.00000 -0.00559 -0.00559 -0.07186 D65 0.00934 -0.00001 0.00000 -0.00069 -0.00069 0.00865 D66 -3.09394 -0.00015 0.00000 -0.00946 -0.00946 -3.10340 D67 -3.06280 0.00018 0.00000 0.00023 0.00023 -3.06257 D68 0.11701 0.00009 0.00000 -0.00175 -0.00175 0.11526 D69 -0.03277 0.00008 0.00000 0.00407 0.00407 -0.02870 D70 -3.13615 -0.00001 0.00000 0.00208 0.00208 -3.13406 D71 0.01357 -0.00006 0.00000 -0.00224 -0.00224 0.01132 D72 -3.12742 -0.00010 0.00000 -0.00456 -0.00456 -3.13198 D73 3.11642 0.00009 0.00000 0.00664 0.00664 3.12306 D74 -0.02457 0.00005 0.00000 0.00432 0.00431 -0.02025 D75 -0.01350 0.00006 0.00000 0.00188 0.00188 -0.01162 D76 -3.14135 -0.00003 0.00000 -0.00120 -0.00120 3.14064 D77 3.12748 0.00010 0.00000 0.00421 0.00421 3.13170 D78 -0.00036 0.00001 0.00000 0.00113 0.00113 0.00077 D79 -0.00983 0.00001 0.00000 0.00146 0.00146 -0.00837 D80 -3.13967 -0.00003 0.00000 -0.00143 -0.00143 -3.14110 D81 3.11802 0.00010 0.00000 0.00453 0.00454 3.12256 D82 -0.01182 0.00005 0.00000 0.00165 0.00165 -0.01017 D83 0.03326 -0.00009 0.00000 -0.00449 -0.00448 0.02877 D84 3.13634 0.00000 0.00000 -0.00247 -0.00247 3.13387 D85 -3.12005 -0.00004 0.00000 -0.00160 -0.00160 -3.12165 D86 -0.01697 0.00005 0.00000 0.00042 0.00042 -0.01655 D87 3.08051 0.00005 0.00000 0.00465 0.00464 3.08515 D88 -0.04418 -0.00004 0.00000 -0.00076 -0.00076 -0.04495 D89 0.01248 0.00007 0.00000 -0.00082 -0.00083 0.01165 D90 -3.11221 -0.00003 0.00000 -0.00624 -0.00623 -3.11844 D91 -3.10212 -0.00009 0.00000 -0.00544 -0.00544 -3.10756 D92 0.03804 0.00005 0.00000 0.00105 0.00104 0.03908 D93 -0.02521 -0.00015 0.00000 -0.00081 -0.00081 -0.02602 D94 3.11494 -0.00001 0.00000 0.00567 0.00567 3.12061 D95 0.00195 0.00006 0.00000 0.00288 0.00288 0.00483 D96 -3.13634 -0.00007 0.00000 -0.00235 -0.00235 -3.13870 D97 3.12702 0.00015 0.00000 0.00815 0.00815 3.13517 D98 -0.01127 0.00002 0.00000 0.00292 0.00292 -0.00835 D99 -0.00425 -0.00011 0.00000 -0.00322 -0.00322 -0.00747 D100 -3.13615 -0.00009 0.00000 -0.00324 -0.00323 -3.13938 D101 3.13400 0.00002 0.00000 0.00207 0.00207 3.13607 D102 0.00211 0.00005 0.00000 0.00206 0.00206 0.00416 D103 -0.00822 0.00003 0.00000 0.00155 0.00156 -0.00666 D104 -3.13034 0.00001 0.00000 -0.00180 -0.00180 -3.13214 D105 3.12368 0.00001 0.00000 0.00157 0.00157 3.12525 D106 0.00156 -0.00001 0.00000 -0.00179 -0.00179 -0.00023 D107 0.02335 0.00009 0.00000 0.00046 0.00046 0.02381 D108 -3.11680 -0.00004 0.00000 -0.00603 -0.00604 -3.12284 D109 -3.13757 0.00012 0.00000 0.00378 0.00378 -3.13378 D110 0.00547 -0.00002 0.00000 -0.00271 -0.00271 0.00276 Item Value Threshold Converged? Maximum Force 0.006048 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.089885 0.001800 NO RMS Displacement 0.028263 0.001200 NO Predicted change in Energy=-4.627161D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.327176 -0.177944 -0.324071 2 6 0 0.200993 -0.610834 1.023285 3 6 0 1.152688 -0.666603 2.068563 4 6 0 2.335163 -0.000280 2.275663 5 6 0 2.685842 -1.609037 -0.473831 6 6 0 1.513216 -1.561330 -0.916767 7 6 0 0.696303 -2.439020 -1.792593 8 8 0 -0.513896 -2.541285 -1.761740 9 8 0 1.481996 -3.144694 -2.629231 10 6 0 0.785901 -4.053540 -3.501208 11 1 0 1.560276 -4.520280 -4.110473 12 1 0 0.247178 -4.807075 -2.920564 13 1 0 0.073884 -3.513665 -4.130933 14 6 0 4.024911 -1.653431 -0.032348 15 8 0 4.884564 -0.832682 -0.334804 16 8 0 4.252791 -2.731277 0.769982 17 6 0 5.604139 -2.855884 1.229068 18 1 0 5.625821 -3.784011 1.801702 19 1 0 6.300541 -2.907140 0.387731 20 1 0 5.882581 -2.009830 1.865410 21 1 0 3.049567 -0.519542 2.916890 22 6 0 2.712254 1.369121 1.960919 23 6 0 1.753391 2.399353 1.879965 24 6 0 2.146803 3.720279 1.696979 25 6 0 3.502200 4.039146 1.577497 26 6 0 4.465126 3.028895 1.656140 27 6 0 4.076740 1.709217 1.862963 28 1 0 4.825778 0.924110 1.916690 29 1 0 5.520076 3.271966 1.564290 30 1 0 3.807441 5.072175 1.433631 31 1 0 1.395857 4.503481 1.645657 32 1 0 0.702519 2.152966 1.990037 33 1 0 1.004614 -1.521351 2.729593 34 1 0 -0.622252 -1.311559 1.156430 35 1 0 -0.560996 -0.473271 -0.880503 36 6 0 0.847693 1.121596 -0.897086 37 6 0 2.179552 1.435379 -1.196212 38 6 0 2.507265 2.657198 -1.786637 39 6 0 1.517950 3.592871 -2.085789 40 6 0 0.185691 3.293135 -1.796562 41 6 0 -0.142913 2.066336 -1.222534 42 1 0 -1.185527 1.834505 -1.016875 43 1 0 -0.601334 4.005664 -2.030179 44 1 0 1.780016 4.541396 -2.547381 45 1 0 3.548436 2.872785 -2.010095 46 1 0 2.975657 0.731762 -0.984429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420804 0.000000 3 C 2.577781 1.414723 0.000000 4 C 3.289710 2.548708 1.372998 0.000000 5 C 2.762926 3.067937 3.114886 3.204808 0.000000 6 C 1.916177 2.527681 3.137310 3.647476 1.254400 7 C 2.721263 3.393635 4.272971 5.018368 2.527107 8 O 2.891311 3.463246 4.578555 5.556480 3.572971 9 O 3.930519 4.626261 5.321528 5.888397 2.907445 10 C 5.032382 5.715363 6.529030 7.225052 4.330171 11 H 5.891795 6.594458 7.293658 7.862161 4.792431 12 H 5.308204 5.758864 6.546362 7.380091 4.707550 13 H 5.067878 5.916802 6.906760 7.648642 4.881017 14 C 3.991918 4.101673 3.692875 3.303797 1.410668 15 O 4.604192 4.881543 4.441920 3.742576 2.335902 16 O 4.809045 4.580121 3.944596 3.660972 2.293867 17 C 6.118001 5.854621 5.031215 4.464979 3.601521 18 H 6.752649 6.332752 5.458789 5.036833 4.307208 19 H 6.605775 6.548392 5.860512 5.266721 3.936167 20 H 6.245971 5.911583 4.921120 4.097655 3.981435 21 H 4.246402 3.421761 2.083131 1.091411 3.579985 22 C 3.647353 3.332539 2.566711 1.454826 3.846834 23 C 3.678903 3.493576 3.129936 2.500655 4.740993 24 C 4.753087 4.795684 4.513432 3.770002 5.779671 25 C 5.610757 5.729524 5.282559 4.262203 6.064352 26 C 5.597113 5.641893 4.979863 3.754523 5.404909 27 C 4.733257 4.594466 3.773178 2.475033 4.290224 28 H 5.145187 4.954076 4.005624 2.680769 4.087879 29 H 6.514138 6.607683 5.902601 4.621398 6.000918 30 H 6.539534 6.743251 6.354873 5.348496 7.038110 31 H 5.190149 5.288787 5.193048 4.643605 6.596906 32 H 3.305922 2.970645 2.856359 2.717274 4.914966 33 H 3.404192 2.094357 1.090633 2.071248 3.618859 34 H 2.092458 1.089254 2.097228 3.423220 3.699963 35 H 1.088892 2.055227 3.416297 4.309622 3.463713 36 C 1.512643 2.665963 3.476457 3.679335 3.318779 37 C 2.606672 3.609412 4.016409 3.760219 3.169643 38 C 3.863924 4.888208 5.267361 4.857374 4.467226 39 C 4.329046 5.391832 5.961139 5.709714 5.569760 40 C 3.773147 4.815884 5.617277 5.661256 5.659652 41 C 2.462725 3.511298 4.469771 4.759112 4.697955 42 H 2.611168 3.473380 4.608982 5.157761 5.209642 43 H 4.612538 5.592801 6.458046 6.573498 6.689739 44 H 5.415350 6.464398 6.987398 6.648064 6.553469 45 H 4.746171 5.704592 5.907819 5.300401 4.815694 46 H 2.877166 3.678619 3.820916 3.402104 2.413306 6 7 8 9 10 6 C 0.000000 7 C 1.484843 0.000000 8 O 2.404886 1.214904 0.000000 9 O 2.332499 1.347313 2.258368 0.000000 10 C 3.663255 2.352460 2.646155 1.439060 0.000000 11 H 4.354005 3.232748 3.706097 2.022978 1.090278 12 H 4.019069 2.661150 2.656296 2.091211 1.093245 13 H 4.026680 2.647660 2.627562 2.091417 1.093155 14 C 2.664449 3.846459 4.937596 3.928624 5.318336 15 O 3.497942 4.716673 5.839422 4.710337 6.099105 16 O 3.423327 4.393269 5.400650 4.404869 5.657806 17 C 4.797512 5.778500 6.817203 5.653490 6.857500 18 H 5.407763 6.247248 7.206845 6.100261 7.184589 19 H 5.141147 6.031619 7.154762 5.690067 6.844657 20 H 5.199328 6.361028 7.372488 6.391781 7.678117 21 H 4.259416 5.603702 6.218947 6.333101 7.668462 22 C 4.278587 5.714442 6.289476 6.554200 7.934161 23 C 4.854524 6.165628 6.543128 7.151431 8.457712 24 C 5.926930 7.226205 7.632120 8.141617 9.450158 25 C 6.445366 7.822864 8.401287 8.566525 9.932930 26 C 6.033555 7.483039 8.215806 8.085584 9.502411 27 C 4.999503 6.480611 7.230435 7.104433 8.533073 28 H 5.017864 6.490145 7.352002 6.957115 8.393523 29 H 6.750654 8.194682 9.014721 8.664020 10.086363 30 H 7.402109 8.746756 9.319288 9.456822 10.805601 31 H 6.584962 7.778769 8.055200 8.762229 10.004243 32 H 4.785680 5.949341 6.131190 7.071805 8.287427 33 H 3.681876 4.624644 4.849558 5.619620 6.729242 34 H 2.986763 3.421475 3.168546 4.703134 5.585244 35 H 2.342551 2.505369 2.248440 3.790563 4.636869 36 C 2.764309 3.674621 4.002281 4.648000 5.793730 37 C 3.082590 4.191261 4.836150 4.849454 6.114206 38 C 4.420496 5.408424 6.012675 5.951730 7.137006 39 C 5.285114 6.094651 6.470029 6.759542 7.810692 40 C 5.109031 5.754853 5.876316 6.619621 7.565693 41 C 3.999527 4.618168 4.653874 5.636839 6.596055 42 H 4.338771 4.733501 4.489260 5.874333 6.687864 43 H 6.058253 6.578317 6.553034 7.471730 8.308978 44 H 6.322448 7.104248 7.486230 7.692301 8.704652 45 H 4.999887 6.033013 6.773211 6.392461 7.604538 46 H 2.720585 3.987786 4.847064 4.468032 5.833380 11 12 13 14 15 11 H 0.000000 12 H 1.795094 0.000000 13 H 1.795287 1.779868 0.000000 14 C 5.560966 5.706008 5.989114 0.000000 15 O 6.237383 6.632293 6.688865 1.226422 0.000000 16 O 5.853974 5.828723 6.488017 1.362870 2.285684 17 C 6.901720 7.051498 7.729554 2.351813 2.656470 18 H 7.212805 7.230232 8.129775 3.235123 3.718126 19 H 6.730985 7.155262 7.717347 2.631871 2.613508 20 H 7.790754 7.904929 8.482842 2.679449 2.687500 21 H 8.222392 7.766093 8.215307 3.306813 3.746837 22 C 8.536620 8.249295 8.240950 3.851234 3.851909 23 C 9.154450 8.788992 8.597408 5.024123 5.015526 24 C 10.098382 9.881602 9.517957 5.949339 5.687964 25 C 10.458864 10.444298 10.068987 5.938878 5.413181 26 C 9.933882 10.006984 9.776416 4.996895 4.364809 27 C 8.990059 8.944817 8.901020 3.860349 3.456011 28 H 8.753946 8.786870 8.879645 3.329243 2.856396 29 H 10.421230 10.638998 10.399104 5.389278 4.567118 30 H 11.304955 11.368116 10.891302 6.886956 6.257386 31 H 10.704593 10.433422 9.969515 6.901825 6.675922 32 H 9.082080 8.530153 8.364937 5.442150 5.639901 33 H 7.489248 6.579815 7.204331 4.094870 4.991874 34 H 6.542139 5.440259 5.769756 4.808970 5.725218 35 H 5.595604 4.857659 4.495816 4.810685 5.484623 36 C 6.531799 6.293189 5.704577 4.306189 4.520143 37 C 6.659301 6.758380 6.126946 3.781624 3.633623 38 C 7.603498 7.880936 7.035383 4.895130 4.465269 39 C 8.362078 8.536440 7.534640 6.166454 5.829713 40 C 8.263965 8.178054 7.196827 6.505427 6.421722 41 C 7.390842 7.090787 6.296205 5.711739 5.870936 42 H 7.582419 7.056009 6.315568 6.346941 6.665216 43 H 9.038357 8.898153 7.836415 7.577521 7.508593 44 H 9.198125 9.480652 8.384660 7.052718 6.588963 45 H 7.938625 8.408776 7.573455 4.962373 4.280458 46 H 6.273707 6.470853 6.028634 2.774264 2.552141 16 17 18 19 20 16 O 0.000000 17 C 1.432630 0.000000 18 H 2.014424 1.090779 0.000000 19 H 2.090532 1.093367 1.795401 0.000000 20 H 2.092048 1.094655 1.793796 1.778593 0.000000 21 H 3.308888 3.851374 4.305519 4.760894 3.369353 22 C 4.539256 5.171970 5.921908 5.799753 4.634372 23 C 5.813986 6.547477 7.296289 7.145783 6.040805 24 C 6.849605 7.444329 8.272177 7.930344 6.842409 25 C 6.859599 7.216716 8.109367 7.582688 6.506859 26 C 5.831804 6.009190 6.912604 6.341461 5.238484 27 C 4.576417 4.855401 5.707798 5.332200 4.134293 28 H 3.873643 3.920080 4.776997 4.380767 3.118889 29 H 6.186749 6.137589 7.060762 6.338357 5.302778 30 H 7.844273 8.131672 9.048426 8.424899 7.392390 31 H 7.827554 8.487840 9.305884 8.975277 7.912155 32 H 6.160260 7.049364 7.715055 7.714267 6.646612 33 H 3.981790 5.018783 5.228400 5.954122 4.977950 34 H 5.092247 6.415462 6.750393 7.145756 6.580508 35 H 5.567337 6.938013 7.512119 7.390049 7.170826 36 C 5.405409 6.554743 7.360635 6.900364 6.541201 37 C 5.052254 6.002060 6.935870 6.192649 5.912311 38 C 6.214404 7.005653 8.005669 7.076629 6.819923 39 C 7.458528 8.322960 9.295460 8.440475 8.127253 40 C 7.708566 8.736387 9.624371 8.978081 8.601513 41 C 6.805103 7.954069 8.755047 8.297380 7.902981 42 H 7.322194 8.552401 9.268579 8.972030 8.546615 43 H 8.762979 9.808742 10.683623 10.063251 9.664519 44 H 8.367275 9.143590 10.149736 9.194059 8.900692 45 H 6.295273 6.894617 7.947217 6.836021 6.656403 46 H 4.086768 4.967866 5.931113 5.116570 4.907965 21 22 23 24 25 21 H 0.000000 22 C 2.143527 0.000000 23 C 3.357862 1.409734 0.000000 24 C 4.503249 2.432559 1.390361 0.000000 25 C 4.772891 2.810705 2.416349 1.397517 0.000000 26 C 4.023021 2.433166 2.792835 2.419566 1.397862 27 C 2.670808 1.409639 2.423743 2.792235 2.416642 28 H 2.497891 2.160318 3.408409 3.878626 3.401523 29 H 4.723185 3.414967 3.879307 3.405520 2.158834 30 H 5.834529 3.897444 3.400339 2.157473 1.086746 31 H 5.438892 3.414162 2.147111 1.086259 2.157993 32 H 3.675594 2.157382 1.084968 2.151351 3.400894 33 H 2.284849 3.444085 4.080987 5.463110 6.203579 34 H 4.148344 4.353410 4.465205 5.768818 6.768933 35 H 5.240086 4.709804 4.607444 5.617959 6.550820 36 C 4.699787 3.421410 3.188254 3.894871 4.656401 37 C 4.636405 3.202442 3.251727 3.686787 4.027712 38 C 5.701661 3.968039 3.752170 3.660008 3.770554 39 C 6.654667 4.769410 4.148147 3.836799 4.189997 40 C 6.704843 4.919757 4.095532 4.029050 4.789576 41 C 5.832112 4.332719 3.651352 4.062252 5.001900 42 H 6.241159 4.927122 4.165090 4.693141 5.793617 43 H 7.634138 5.818942 4.838821 4.639549 5.464013 44 H 7.555337 5.590811 4.918379 4.338590 4.498088 45 H 6.002661 4.327719 4.310324 4.052804 3.772711 46 H 4.097745 3.025009 3.532640 4.099779 4.216575 26 27 28 29 30 26 C 0.000000 27 C 1.391103 0.000000 28 H 2.151296 1.086433 0.000000 29 H 1.086481 2.148165 2.473593 0.000000 30 H 2.158021 3.400931 4.298464 2.488160 0.000000 31 H 3.405132 3.878436 4.964847 4.304931 2.486785 32 H 3.877621 3.405647 4.303107 4.964099 4.297896 33 H 5.816543 4.541539 4.608946 6.687542 7.280792 34 H 6.706017 5.630702 5.937781 7.674845 7.775029 35 H 6.630356 5.813644 6.228507 7.548726 7.429026 36 C 4.821055 4.288347 4.876628 5.702072 5.458885 37 C 3.987361 3.610106 4.117531 4.706647 4.774136 38 C 3.977951 4.084299 4.700396 4.547932 4.229976 39 C 4.796452 5.068353 5.838137 5.426147 4.451565 40 C 5.504956 5.571462 6.397728 6.304874 5.168772 41 C 5.517908 5.239590 5.987261 6.425681 5.629882 42 H 6.364075 6.000051 6.750585 7.327606 6.435620 43 H 6.341296 6.504967 7.384259 7.136538 5.707252 44 H 5.212204 5.722527 6.503026 5.701345 4.498960 45 H 3.782323 4.078428 4.566023 4.101577 4.094343 46 H 3.803675 3.205534 3.446220 4.407116 5.037664 31 32 33 34 35 31 H 0.000000 32 H 2.474719 0.000000 33 H 6.134051 3.760160 0.000000 34 H 6.174690 3.801691 2.272783 0.000000 35 H 5.914289 4.090672 4.072149 2.203538 0.000000 36 C 4.266517 3.069248 4.490277 3.506838 2.127976 37 C 4.254837 3.584515 5.053185 4.575009 3.354583 38 C 4.052731 4.215996 6.333605 5.848636 4.476062 39 C 3.842890 4.398933 7.043200 6.256667 4.723160 40 C 3.844256 3.988161 6.658527 5.529570 3.947470 41 C 4.066203 3.323082 5.459635 4.159256 2.596417 42 H 4.569031 3.564779 5.485845 3.865004 2.394674 43 H 4.212881 4.614614 7.468761 6.199015 4.624310 44 H 4.210770 5.239634 8.074936 7.331179 5.779766 45 H 4.545028 4.961698 6.945797 6.703004 5.418441 46 H 4.861993 4.004301 4.770270 4.658689 3.737756 36 37 38 39 40 36 C 0.000000 37 C 1.400638 0.000000 38 C 2.429722 1.396007 0.000000 39 C 2.823023 2.425662 1.394174 0.000000 40 C 2.441902 2.790548 2.407119 1.395854 0.000000 41 C 1.407036 2.406791 2.773224 2.415364 1.393744 42 H 2.157909 3.393408 3.860837 3.397530 2.148430 43 H 3.420734 3.877524 3.397213 2.159827 1.087052 44 H 3.909952 3.410663 2.158199 1.086943 2.159574 45 H 3.405799 2.145317 1.086485 2.155720 3.395637 46 H 2.165140 1.083380 2.137810 3.394679 3.873513 41 42 43 44 45 41 C 0.000000 42 H 1.087697 0.000000 43 H 2.150217 2.466171 0.000000 44 H 3.402763 4.296993 2.495062 0.000000 45 H 3.859621 4.947213 4.301675 2.490030 0.000000 46 H 3.400479 4.304944 4.960533 4.287853 2.442140 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.591521 1.392598 1.080965 2 6 0 -0.513838 0.591655 2.251922 3 6 0 -0.044889 -0.730118 2.437516 4 6 0 0.813883 -1.514890 1.708294 5 6 0 -1.621989 -0.799781 -0.247707 6 6 0 -1.909436 0.351821 0.158132 7 6 0 -3.154896 1.159294 0.197814 8 8 0 -3.411978 2.024863 1.010644 9 8 0 -3.996946 0.788490 -0.786416 10 6 0 -5.252225 1.491610 -0.814532 11 1 0 -5.792950 1.084325 -1.669191 12 1 0 -5.809709 1.320580 0.110209 13 1 0 -5.089354 2.565458 -0.938266 14 6 0 -1.308045 -2.075642 -0.761129 15 8 0 -0.540582 -2.279731 -1.695721 16 8 0 -1.971926 -3.061608 -0.094384 17 6 0 -1.723493 -4.383883 -0.586622 18 1 0 -2.363644 -5.034805 0.010292 19 1 0 -1.978592 -4.461514 -1.646976 20 1 0 -0.672471 -4.660706 -0.456277 21 1 0 0.674519 -2.589924 1.835015 22 6 0 2.011627 -1.159434 0.962920 23 6 0 2.790779 -0.036584 1.308580 24 6 0 3.994603 0.216725 0.660703 25 6 0 4.439226 -0.635885 -0.353407 26 6 0 3.678179 -1.753725 -0.707325 27 6 0 2.484963 -2.023676 -0.045109 28 1 0 1.890917 -2.888823 -0.326117 29 1 0 4.019965 -2.419719 -1.494774 30 1 0 5.380046 -0.435520 -0.859103 31 1 0 4.587503 1.081334 0.945095 32 1 0 2.453211 0.615055 2.107685 33 1 0 -0.609657 -1.276496 3.193814 34 1 0 -1.227776 0.903158 3.013324 35 1 0 -1.194890 2.274823 1.289076 36 6 0 0.468022 1.759131 0.065530 37 6 0 0.838745 1.022526 -1.066620 38 6 0 1.792684 1.518452 -1.957066 39 6 0 2.400564 2.753517 -1.736119 40 6 0 2.039068 3.500713 -0.613876 41 6 0 1.074413 3.012883 0.265889 42 1 0 0.786446 3.610068 1.128172 43 1 0 2.495000 4.469973 -0.428558 44 1 0 3.141046 3.134508 -2.434672 45 1 0 2.058989 0.926726 -2.828497 46 1 0 0.384311 0.061557 -1.275763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2710810 0.1820012 0.1370306 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2305.0685348103 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.71D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000276 -0.000063 0.000139 Ang= -0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 2 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12301392 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.000499484 -0.000508511 0.000736654 2 6 -0.000136488 0.000120949 -0.000368822 3 6 -0.002736142 -0.002889453 -0.000512503 4 6 0.002166558 0.002458068 0.000508784 5 6 0.005578667 -0.003381813 0.000728590 6 6 -0.008275899 0.002755923 -0.002486052 7 6 0.000017263 -0.000710715 -0.001250840 8 8 -0.000562253 -0.000108487 0.000079615 9 8 0.000419848 -0.000372171 -0.000204492 10 6 -0.000233150 0.000416611 0.000514582 11 1 0.000210877 0.000249785 0.000236469 12 1 0.000010820 0.000023685 0.000129289 13 1 0.000016467 0.000155654 0.000038866 14 6 -0.001010361 0.001194025 0.000841139 15 8 0.001726981 -0.000323354 -0.000023489 16 8 0.001274076 0.000591322 -0.000013165 17 6 0.000047352 -0.000682941 0.000467946 18 1 0.000581273 -0.000019182 0.000185551 19 1 0.000074951 -0.000012112 0.000043905 20 1 0.000101829 -0.000055285 0.000052520 21 1 -0.000289994 0.000329716 -0.000235211 22 6 0.000853848 0.000175544 -0.000006186 23 6 -0.000042191 0.000001888 0.000054272 24 6 -0.000002521 -0.000081521 -0.000080451 25 6 0.000243536 -0.000093164 0.000112620 26 6 0.000113902 0.000285193 -0.000026047 27 6 0.000276629 0.000296095 -0.000034517 28 1 -0.000105384 0.000196770 -0.000000259 29 1 0.000041909 0.000094254 -0.000016935 30 1 0.000044108 -0.000007543 0.000014545 31 1 0.000011285 -0.000027938 0.000004625 32 1 -0.000018909 -0.000007040 0.000084744 33 1 -0.000694120 -0.000432397 0.000150007 34 1 -0.000063872 0.000240297 -0.000120726 35 1 -0.000017355 0.000148502 0.000411117 36 6 0.000353780 0.000147997 -0.000008928 37 6 -0.000008022 -0.000232988 -0.000039115 38 6 -0.000076845 -0.000143019 0.000175959 39 6 -0.000161701 -0.000044209 -0.000060559 40 6 -0.000010591 0.000013380 0.000077173 41 6 -0.000002253 -0.000118020 -0.000013656 42 1 -0.000093679 -0.000056320 -0.000101737 43 1 -0.000021567 0.000024344 -0.000020222 44 1 -0.000058141 0.000012780 -0.000002080 45 1 0.000001473 -0.000064496 0.000053046 46 1 -0.000045478 0.000439895 -0.000076028 ------------------------------------------------------------------- Cartesian Forces: Max 0.008275899 RMS 0.001107852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008335031 RMS 0.000760095 Search for a saddle point. Step number 63 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 60 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.01171 -0.00045 0.00160 0.00251 0.00733 Eigenvalues --- 0.01114 0.01197 0.01283 0.01422 0.01606 Eigenvalues --- 0.01745 0.01830 0.01919 0.01984 0.02073 Eigenvalues --- 0.02113 0.02123 0.02134 0.02138 0.02148 Eigenvalues --- 0.02151 0.02153 0.02157 0.02162 0.02166 Eigenvalues --- 0.02174 0.02206 0.02248 0.02300 0.02371 Eigenvalues --- 0.02429 0.02557 0.02907 0.04215 0.04665 Eigenvalues --- 0.04993 0.05653 0.06648 0.06699 0.07203 Eigenvalues --- 0.07857 0.08081 0.09169 0.10166 0.10174 Eigenvalues --- 0.10637 0.10644 0.12591 0.14158 0.15662 Eigenvalues --- 0.15970 0.15995 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16012 0.16017 0.16023 0.16028 0.16067 Eigenvalues --- 0.16081 0.16153 0.18611 0.20925 0.22001 Eigenvalues --- 0.22010 0.22031 0.22037 0.22623 0.23529 Eigenvalues --- 0.23815 0.24804 0.24979 0.25047 0.25132 Eigenvalues --- 0.25260 0.26007 0.28939 0.29958 0.31655 Eigenvalues --- 0.32521 0.33199 0.34424 0.34439 0.34443 Eigenvalues --- 0.34453 0.34459 0.34503 0.34756 0.34761 Eigenvalues --- 0.34778 0.34780 0.34891 0.35113 0.35150 Eigenvalues --- 0.35153 0.35175 0.35180 0.35183 0.35188 Eigenvalues --- 0.35216 0.35469 0.36043 0.36511 0.37959 Eigenvalues --- 0.38650 0.39851 0.40128 0.41607 0.41774 Eigenvalues --- 0.42040 0.42183 0.45083 0.45345 0.45736 Eigenvalues --- 0.45940 0.46396 0.46417 0.46471 0.46742 Eigenvalues --- 0.47891 0.54788 0.55247 0.62253 0.65454 Eigenvalues --- 0.96869 0.97845 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D5 D14 1 -0.68011 -0.35553 0.22309 -0.21950 0.18824 D6 A24 D25 D28 A5 1 -0.17291 -0.14095 0.11554 0.09570 0.09286 RFO step: Lambda0=3.579880596D-05 Lambda=-6.85021009D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02623292 RMS(Int)= 0.02418682 Iteration 2 RMS(Cart)= 0.00805039 RMS(Int)= 0.00057823 Iteration 3 RMS(Cart)= 0.00100877 RMS(Int)= 0.00041076 Iteration 4 RMS(Cart)= 0.00000178 RMS(Int)= 0.00041076 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68493 -0.00067 0.00000 -0.00776 -0.00775 2.67718 R2 3.62105 -0.00040 0.00000 0.01021 0.01050 3.63156 R3 2.05771 -0.00024 0.00000 -0.00104 -0.00104 2.05666 R4 2.85848 -0.00006 0.00000 -0.00341 -0.00341 2.85507 R5 2.67344 0.00011 0.00000 0.00147 0.00162 2.67506 R6 2.05839 -0.00012 0.00000 -0.00038 -0.00038 2.05801 R7 2.59459 0.00474 0.00000 0.01405 0.01435 2.60894 R8 2.06100 0.00052 0.00000 0.00203 0.00203 2.06303 R9 6.05621 0.00052 0.00000 0.10952 0.10919 6.16540 R10 2.06247 -0.00048 0.00000 -0.00189 -0.00189 2.06058 R11 2.74922 0.00113 0.00000 0.00451 0.00451 2.75373 R12 2.37047 0.00834 0.00000 0.01753 0.01742 2.38789 R13 2.66578 0.00312 0.00000 0.01088 0.01088 2.67666 R14 2.80595 0.00054 0.00000 0.00190 0.00190 2.80785 R15 2.29584 0.00057 0.00000 0.00117 0.00117 2.29701 R16 2.54605 -0.00044 0.00000 -0.00122 -0.00122 2.54484 R17 2.71943 -0.00109 0.00000 -0.00372 -0.00372 2.71571 R18 2.06033 -0.00009 0.00000 -0.00033 -0.00033 2.06000 R19 2.06593 0.00005 0.00000 0.00015 0.00015 2.06608 R20 2.06576 0.00004 0.00000 0.00014 0.00014 2.06590 R21 2.31760 0.00100 0.00000 0.00126 0.00126 2.31887 R22 2.57545 0.00092 0.00000 0.00257 0.00257 2.57802 R23 2.70728 0.00107 0.00000 0.00318 0.00318 2.71046 R24 2.06127 0.00012 0.00000 0.00050 0.00050 2.06177 R25 2.06616 0.00002 0.00000 0.00019 0.00019 2.06635 R26 2.06860 0.00001 0.00000 -0.00003 -0.00003 2.06857 R27 2.66401 -0.00002 0.00000 -0.00006 -0.00006 2.66395 R28 2.66383 0.00063 0.00000 0.00217 0.00217 2.66600 R29 2.62740 0.00009 0.00000 0.00048 0.00048 2.62788 R30 2.05029 0.00003 0.00000 0.00032 0.00032 2.05061 R31 2.64092 0.00015 0.00000 0.00015 0.00015 2.64107 R32 2.05273 -0.00003 0.00000 -0.00003 -0.00003 2.05270 R33 2.64158 -0.00031 0.00000 -0.00050 -0.00050 2.64108 R34 2.05365 0.00000 0.00000 -0.00002 -0.00002 2.05363 R35 2.62880 0.00020 0.00000 0.00049 0.00049 2.62929 R36 2.05315 0.00006 0.00000 0.00022 0.00022 2.05337 R37 2.05306 -0.00022 0.00000 -0.00015 -0.00015 2.05292 R38 2.64682 -0.00016 0.00000 -0.00039 -0.00039 2.64643 R39 2.65891 0.00002 0.00000 -0.00019 -0.00019 2.65872 R40 2.63807 -0.00016 0.00000 -0.00091 -0.00091 2.63716 R41 2.04729 -0.00033 0.00000 -0.00086 -0.00086 2.04643 R42 2.63461 0.00014 0.00000 0.00081 0.00081 2.63542 R43 2.05316 -0.00002 0.00000 -0.00012 -0.00012 2.05304 R44 2.63778 -0.00020 0.00000 -0.00058 -0.00057 2.63721 R45 2.05402 -0.00000 0.00000 -0.00002 -0.00002 2.05401 R46 2.63380 -0.00019 0.00000 -0.00024 -0.00024 2.63355 R47 2.05423 0.00004 0.00000 0.00008 0.00008 2.05431 R48 2.05545 0.00008 0.00000 0.00026 0.00026 2.05571 A1 1.69948 -0.00015 0.00000 -0.00027 -0.00018 1.69930 A2 1.90659 -0.00003 0.00000 -0.00540 -0.00529 1.90130 A3 2.28042 -0.00005 0.00000 0.00732 0.00719 2.28762 A4 1.72238 -0.00011 0.00000 -0.00029 -0.00025 1.72212 A5 1.86511 0.00058 0.00000 -0.00098 -0.00107 1.86404 A6 1.89664 -0.00017 0.00000 -0.00164 -0.00163 1.89501 A7 2.28224 0.00046 0.00000 0.00282 0.00279 2.28503 A8 1.95956 -0.00029 0.00000 -0.00197 -0.00200 1.95755 A9 1.97442 -0.00008 0.00000 0.00213 0.00212 1.97653 A10 2.30727 -0.00013 0.00000 -0.00334 -0.00279 2.30448 A11 1.96858 -0.00047 0.00000 -0.00143 -0.00188 1.96671 A12 1.98870 0.00066 0.00000 0.00909 0.00872 1.99742 A13 1.28827 0.00006 0.00000 -0.02015 -0.02042 1.26785 A14 2.00586 -0.00028 0.00000 -0.00441 -0.00465 2.00120 A15 2.27497 0.00080 0.00000 0.01284 0.01311 2.28809 A16 1.76562 -0.00036 0.00000 0.00542 0.00566 1.77129 A17 1.83230 0.00045 0.00000 0.00576 0.00588 1.83819 A18 1.98808 -0.00053 0.00000 -0.00633 -0.00642 1.98166 A19 1.75337 -0.00077 0.00000 -0.01942 -0.01835 1.73501 A20 1.42141 0.00046 0.00000 -0.00318 -0.00012 1.42129 A21 3.09843 0.00040 0.00000 0.01612 0.01288 3.11131 A22 2.09076 0.00007 0.00000 0.00480 0.00391 2.09468 A23 1.84280 0.00069 0.00000 0.00144 0.00190 1.84469 A24 2.34633 -0.00079 0.00000 -0.00582 -0.00541 2.34093 A25 2.19298 0.00032 0.00000 0.00291 0.00291 2.19589 A26 1.93375 -0.00066 0.00000 -0.00478 -0.00479 1.92896 A27 2.15625 0.00034 0.00000 0.00177 0.00176 2.15801 A28 2.00973 -0.00112 0.00000 -0.00597 -0.00597 2.00376 A29 1.83942 -0.00056 0.00000 -0.00491 -0.00492 1.83451 A30 1.93034 -0.00005 0.00000 -0.00017 -0.00017 1.93017 A31 1.93073 -0.00011 0.00000 -0.00068 -0.00069 1.93005 A32 1.93021 0.00025 0.00000 0.00203 0.00203 1.93224 A33 1.93064 0.00026 0.00000 0.00185 0.00185 1.93249 A34 1.90223 0.00018 0.00000 0.00173 0.00173 1.90396 A35 2.17381 0.00069 0.00000 0.00372 0.00372 2.17753 A36 1.94749 0.00165 0.00000 0.00807 0.00806 1.95556 A37 2.16186 -0.00234 0.00000 -0.01181 -0.01181 2.15006 A38 1.99891 0.00120 0.00000 0.00532 0.00532 2.00423 A39 1.83484 0.00090 0.00000 0.00743 0.00743 1.84227 A40 1.93723 -0.00005 0.00000 -0.00050 -0.00050 1.93673 A41 1.93798 0.00001 0.00000 -0.00014 -0.00015 1.93784 A42 1.92988 -0.00032 0.00000 -0.00246 -0.00246 1.92742 A43 1.92561 -0.00035 0.00000 -0.00197 -0.00198 1.92363 A44 1.89815 -0.00016 0.00000 -0.00217 -0.00218 1.89597 A45 2.12235 -0.00024 0.00000 -0.00028 -0.00029 2.12206 A46 2.08636 0.00057 0.00000 0.00165 0.00165 2.08801 A47 2.06926 -0.00034 0.00000 -0.00168 -0.00168 2.06758 A48 2.10528 0.00002 0.00000 -0.00004 -0.00004 2.10525 A49 2.07946 -0.00002 0.00000 -0.00028 -0.00029 2.07918 A50 2.09806 0.00000 0.00000 0.00025 0.00024 2.09830 A51 2.09723 0.00020 0.00000 0.00104 0.00104 2.09827 A52 2.08933 -0.00011 0.00000 -0.00050 -0.00050 2.08883 A53 2.09662 -0.00009 0.00000 -0.00054 -0.00055 2.09608 A54 2.09253 0.00001 0.00000 0.00008 0.00008 2.09261 A55 2.09511 0.00004 0.00000 0.00033 0.00033 2.09544 A56 2.09550 -0.00005 0.00000 -0.00040 -0.00040 2.09510 A57 2.09630 -0.00013 0.00000 -0.00122 -0.00122 2.09508 A58 2.09719 -0.00002 0.00000 -0.00026 -0.00026 2.09693 A59 2.08966 0.00015 0.00000 0.00147 0.00147 2.09113 A60 2.10535 0.00025 0.00000 0.00186 0.00186 2.10721 A61 2.08240 -0.00007 0.00000 -0.00106 -0.00106 2.08134 A62 2.09486 -0.00018 0.00000 -0.00071 -0.00071 2.09415 A63 2.21503 0.00108 0.00000 0.00252 0.00252 2.21755 A64 2.00667 -0.00114 0.00000 -0.00319 -0.00319 2.00348 A65 2.05969 0.00006 0.00000 0.00054 0.00053 2.06022 A66 2.10554 -0.00019 0.00000 -0.00088 -0.00089 2.10465 A67 2.10773 0.00039 0.00000 0.00221 0.00221 2.10993 A68 2.06986 -0.00019 0.00000 -0.00136 -0.00136 2.06850 A69 2.10780 0.00014 0.00000 0.00046 0.00046 2.10826 A70 2.07786 -0.00015 0.00000 -0.00082 -0.00082 2.07704 A71 2.09753 0.00001 0.00000 0.00035 0.00035 2.09788 A72 2.08140 0.00000 0.00000 0.00026 0.00026 2.08166 A73 2.10099 0.00006 0.00000 0.00029 0.00029 2.10128 A74 2.10076 -0.00006 0.00000 -0.00056 -0.00056 2.10020 A75 2.09368 -0.00014 0.00000 -0.00086 -0.00086 2.09282 A76 2.10103 0.00006 0.00000 0.00040 0.00040 2.10142 A77 2.08837 0.00008 0.00000 0.00041 0.00041 2.08877 A78 2.11798 0.00013 0.00000 0.00037 0.00036 2.11835 A79 2.08061 -0.00005 0.00000 0.00006 0.00006 2.08067 A80 2.08459 -0.00008 0.00000 -0.00042 -0.00042 2.08416 D1 1.15982 0.00031 0.00000 0.01565 0.01549 1.17531 D2 -1.56266 0.00007 0.00000 0.00649 0.00645 -1.55621 D3 2.93854 0.00013 0.00000 0.01413 0.01406 2.95260 D4 0.21606 -0.00011 0.00000 0.00496 0.00503 0.22108 D5 -0.93078 -0.00034 0.00000 0.01269 0.01260 -0.91818 D6 2.62992 -0.00059 0.00000 0.00353 0.00357 2.63349 D7 -1.18084 0.00024 0.00000 -0.00864 -0.00851 -1.18935 D8 1.88575 -0.00003 0.00000 -0.00428 -0.00403 1.88173 D9 -3.11550 0.00033 0.00000 -0.00297 -0.00298 -3.11847 D10 -0.04890 0.00005 0.00000 0.00140 0.00151 -0.04740 D11 1.20204 0.00039 0.00000 -0.00079 -0.00080 1.20124 D12 -2.01455 0.00011 0.00000 0.00357 0.00369 -2.01086 D13 1.51128 0.00014 0.00000 -0.04372 -0.04374 1.46754 D14 -1.69663 0.00011 0.00000 -0.04618 -0.04619 -1.74282 D15 -0.51189 -0.00023 0.00000 -0.04775 -0.04774 -0.55963 D16 2.56338 -0.00026 0.00000 -0.05021 -0.05020 2.51319 D17 -2.35500 -0.00029 0.00000 -0.04633 -0.04633 -2.40133 D18 0.72027 -0.00032 0.00000 -0.04878 -0.04878 0.67149 D19 0.38589 -0.00013 0.00000 0.02255 0.02258 0.40847 D20 -2.53242 -0.00053 0.00000 -0.00418 -0.00391 -2.53633 D21 3.10559 0.00008 0.00000 0.03102 0.03093 3.13652 D22 0.18728 -0.00032 0.00000 0.00428 0.00443 0.19172 D23 -1.05125 -0.00071 0.00000 -0.02177 -0.02120 -1.07245 D24 -2.70954 -0.00040 0.00000 -0.02012 -0.01990 -2.72944 D25 0.62638 -0.00022 0.00000 -0.03329 -0.03321 0.59318 D26 1.86507 -0.00042 0.00000 0.00416 0.00459 1.86966 D27 0.20678 -0.00011 0.00000 0.00580 0.00589 0.21267 D28 -2.74048 0.00007 0.00000 -0.00736 -0.00741 -2.74789 D29 0.58129 0.00008 0.00000 0.01393 0.01281 0.59410 D30 -2.58829 0.00033 0.00000 0.01198 0.01401 -2.57429 D31 2.55276 -0.00013 0.00000 0.00622 0.00470 2.55746 D32 -0.61682 0.00012 0.00000 0.00427 0.00590 -0.61093 D33 -1.65846 -0.00069 0.00000 0.00364 0.00220 -1.65626 D34 1.45514 -0.00044 0.00000 0.00170 0.00340 1.45853 D35 0.46899 -0.00017 0.00000 0.01212 0.01229 0.48128 D36 -2.78371 -0.00029 0.00000 0.00872 0.00888 -2.77483 D37 1.88788 0.00039 0.00000 -0.00795 -0.00816 1.87972 D38 -1.36482 0.00027 0.00000 -0.01135 -0.01157 -1.37639 D39 -2.47986 -0.00001 0.00000 -0.00108 -0.00102 -2.48088 D40 0.55063 -0.00013 0.00000 -0.00449 -0.00443 0.54620 D41 0.40101 -0.00057 0.00000 -0.00353 -0.00302 0.39799 D42 -2.63933 -0.00030 0.00000 -0.01005 -0.00963 -2.64896 D43 -2.04430 -0.00045 0.00000 0.36616 0.36623 -1.67807 D44 1.19854 -0.00017 0.00000 0.35964 0.35962 1.55816 D45 -1.61593 -0.00039 0.00000 -0.01524 -0.01520 -1.63112 D46 1.53270 0.00001 0.00000 -0.01271 -0.01265 1.52005 D47 0.83401 -0.00057 0.00000 -0.38483 -0.38489 0.44912 D48 -2.30055 -0.00017 0.00000 -0.38230 -0.38235 -2.68289 D49 -0.40234 0.00010 0.00000 0.02819 0.02818 -0.37416 D50 2.76017 0.00030 0.00000 0.03352 0.03351 2.79369 D51 2.64806 -0.00016 0.00000 0.03427 0.03428 2.68234 D52 -0.47261 0.00004 0.00000 0.03960 0.03961 -0.43300 D53 3.11628 -0.00009 0.00000 -0.00032 -0.00032 3.11596 D54 -0.00491 0.00011 0.00000 0.00486 0.00486 -0.00005 D55 3.12509 -0.00000 0.00000 0.00317 0.00317 3.12826 D56 -1.07153 -0.00005 0.00000 0.00261 0.00261 -1.06892 D57 1.03781 0.00008 0.00000 0.00421 0.00421 1.04202 D58 3.11658 -0.00018 0.00000 -0.00090 -0.00089 3.11569 D59 -0.01804 0.00021 0.00000 0.00155 0.00154 -0.01650 D60 -3.08812 0.00001 0.00000 -0.00800 -0.00799 -3.09612 D61 -1.00102 0.00013 0.00000 -0.00678 -0.00677 -1.00779 D62 1.11266 -0.00010 0.00000 -0.00997 -0.00997 1.10269 D63 3.04019 -0.00006 0.00000 -0.00449 -0.00449 3.03570 D64 -0.07186 -0.00002 0.00000 -0.00155 -0.00155 -0.07341 D65 0.00865 0.00000 0.00000 -0.00132 -0.00132 0.00732 D66 -3.10340 0.00005 0.00000 0.00162 0.00162 -3.10178 D67 -3.06257 0.00013 0.00000 0.00528 0.00528 -3.05729 D68 0.11526 0.00008 0.00000 0.00262 0.00262 0.11788 D69 -0.02870 0.00001 0.00000 0.00206 0.00206 -0.02664 D70 -3.13406 -0.00004 0.00000 -0.00060 -0.00060 -3.13466 D71 0.01132 -0.00003 0.00000 -0.00106 -0.00105 0.01027 D72 -3.13198 0.00001 0.00000 0.00090 0.00090 -3.13108 D73 3.12306 -0.00008 0.00000 -0.00404 -0.00404 3.11902 D74 -0.02025 -0.00003 0.00000 -0.00208 -0.00208 -0.02233 D75 -0.01162 0.00004 0.00000 0.00269 0.00269 -0.00893 D76 3.14064 0.00003 0.00000 0.00122 0.00122 -3.14133 D77 3.13170 -0.00001 0.00000 0.00072 0.00073 3.13242 D78 0.00077 -0.00001 0.00000 -0.00074 -0.00074 0.00002 D79 -0.00837 -0.00002 0.00000 -0.00193 -0.00193 -0.01030 D80 -3.14110 -0.00000 0.00000 -0.00132 -0.00132 3.14077 D81 3.12256 -0.00001 0.00000 -0.00045 -0.00045 3.12210 D82 -0.01017 0.00001 0.00000 0.00015 0.00015 -0.01002 D83 0.02877 -0.00000 0.00000 -0.00045 -0.00045 0.02832 D84 3.13387 0.00005 0.00000 0.00222 0.00223 3.13610 D85 -3.12165 -0.00002 0.00000 -0.00106 -0.00106 -3.12271 D86 -0.01655 0.00003 0.00000 0.00161 0.00161 -0.01494 D87 3.08515 -0.00002 0.00000 0.00173 0.00172 3.08687 D88 -0.04495 -0.00010 0.00000 0.00511 0.00510 -0.03984 D89 0.01165 0.00004 0.00000 0.00437 0.00437 0.01602 D90 -3.11844 -0.00003 0.00000 0.00775 0.00775 -3.11070 D91 -3.10756 -0.00004 0.00000 -0.00384 -0.00385 -3.11141 D92 0.03908 -0.00009 0.00000 -0.00514 -0.00515 0.03393 D93 -0.02602 -0.00001 0.00000 -0.00597 -0.00597 -0.03199 D94 3.12061 -0.00006 0.00000 -0.00727 -0.00727 3.11335 D95 0.00483 -0.00006 0.00000 -0.00094 -0.00094 0.00388 D96 -3.13870 -0.00004 0.00000 -0.00073 -0.00073 -3.13943 D97 3.13517 0.00002 0.00000 -0.00422 -0.00422 3.13095 D98 -0.00835 0.00003 0.00000 -0.00401 -0.00401 -0.01236 D99 -0.00747 0.00004 0.00000 -0.00108 -0.00107 -0.00855 D100 -3.13938 0.00003 0.00000 0.00015 0.00015 -3.13923 D101 3.13607 0.00002 0.00000 -0.00129 -0.00129 3.13478 D102 0.00416 0.00001 0.00000 -0.00006 -0.00006 0.00410 D103 -0.00666 -0.00001 0.00000 -0.00046 -0.00046 -0.00712 D104 -3.13214 0.00001 0.00000 0.00313 0.00313 -3.12901 D105 3.12525 0.00001 0.00000 -0.00169 -0.00169 3.12356 D106 -0.00023 0.00002 0.00000 0.00191 0.00191 0.00168 D107 0.02381 -0.00001 0.00000 0.00406 0.00406 0.02786 D108 -3.12284 0.00004 0.00000 0.00536 0.00536 -3.11748 D109 -3.13378 -0.00002 0.00000 0.00049 0.00049 -3.13329 D110 0.00276 0.00003 0.00000 0.00179 0.00179 0.00455 Item Value Threshold Converged? Maximum Force 0.008335 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.142226 0.001800 NO RMS Displacement 0.034338 0.001200 NO Predicted change in Energy=-5.231390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.332936 -0.176696 -0.321223 2 6 0 0.213693 -0.619366 1.019251 3 6 0 1.166589 -0.678742 2.064397 4 6 0 2.339898 0.014232 2.286135 5 6 0 2.693753 -1.629371 -0.509908 6 6 0 1.505996 -1.568807 -0.936874 7 6 0 0.675264 -2.437186 -1.810688 8 8 0 -0.537622 -2.514541 -1.790225 9 8 0 1.455981 -3.170216 -2.627187 10 6 0 0.745270 -4.070760 -3.492718 11 1 0 1.516568 -4.565034 -4.083581 12 1 0 0.179608 -4.800598 -2.907297 13 1 0 0.056707 -3.519740 -4.138785 14 6 0 4.038086 -1.675957 -0.066215 15 8 0 4.906764 -0.867972 -0.379762 16 8 0 4.270332 -2.741965 0.752820 17 6 0 5.623794 -2.865894 1.211119 18 1 0 5.648712 -3.780217 1.805901 19 1 0 6.316963 -2.939525 0.368642 20 1 0 5.910574 -2.006793 1.825889 21 1 0 3.055460 -0.497154 2.930694 22 6 0 2.714514 1.387758 1.975402 23 6 0 1.751961 2.414040 1.888824 24 6 0 2.141461 3.737722 1.715734 25 6 0 3.496395 4.064659 1.613080 26 6 0 4.463778 3.059328 1.695326 27 6 0 4.078877 1.736723 1.891408 28 1 0 4.831266 0.955290 1.950089 29 1 0 5.518293 3.308885 1.615265 30 1 0 3.797841 5.099987 1.478102 31 1 0 1.387280 4.517540 1.660804 32 1 0 0.701182 2.162550 1.989526 33 1 0 1.019226 -1.539055 2.720116 34 1 0 -0.610781 -1.318965 1.149012 35 1 0 -0.563004 -0.463031 -0.868752 36 6 0 0.854404 1.119677 -0.895782 37 6 0 2.189398 1.447813 -1.162840 38 6 0 2.515566 2.667276 -1.757835 39 6 0 1.521720 3.585857 -2.094584 40 6 0 0.186382 3.270451 -1.839730 41 6 0 -0.140191 2.044705 -1.262613 42 1 0 -1.185186 1.797800 -1.088248 43 1 0 -0.604025 3.967895 -2.105442 44 1 0 1.782927 4.532839 -2.559797 45 1 0 3.559425 2.894582 -1.955319 46 1 0 2.989638 0.757741 -0.925888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416703 0.000000 3 C 2.576473 1.415580 0.000000 4 C 3.295856 2.554837 1.380593 0.000000 5 C 2.778367 3.083689 3.140537 3.262591 0.000000 6 C 1.921736 2.529409 3.148816 3.686352 1.263619 7 C 2.728646 3.395007 4.283668 5.056126 2.533552 8 O 2.895058 3.471213 4.597022 5.593883 3.586715 9 O 3.942063 4.620241 5.319977 5.921381 2.896403 10 C 5.039061 5.705485 6.524172 7.254319 4.319041 11 H 5.900325 6.580628 7.281716 7.888018 4.772318 12 H 5.300165 5.735994 6.533113 7.404132 4.703729 13 H 5.081931 5.919641 6.912494 7.679943 4.867880 14 C 4.005116 4.113466 3.712067 3.357697 1.416427 15 O 4.626143 4.903464 4.471983 3.804483 2.343947 16 O 4.820504 4.586146 3.950993 3.697871 2.306068 17 C 6.129685 5.861134 5.037697 4.498306 3.616084 18 H 6.765168 6.336342 5.456683 5.057343 4.326765 19 H 6.627044 6.561732 5.874783 5.312109 3.951709 20 H 6.250551 5.918621 4.932139 4.128691 3.993286 21 H 4.253210 3.426980 2.085971 1.090413 3.640122 22 C 3.659771 3.346175 2.583489 1.457211 3.908999 23 C 3.689153 3.510553 3.152584 2.502519 4.794795 24 C 4.768923 4.815143 4.536198 3.772149 5.836454 25 C 5.633657 5.750553 5.303916 4.265728 6.129705 26 C 5.621582 5.661546 4.998083 3.759325 5.475395 27 C 4.752786 4.609931 3.787587 2.479279 4.360673 28 H 5.164807 4.966688 4.014098 2.684293 4.159450 29 H 6.541192 6.627607 5.919477 4.626769 6.072953 30 H 6.564032 6.765180 6.376593 5.351954 7.103200 31 H 5.203453 5.308173 5.216602 4.645245 6.648562 32 H 3.308661 2.986325 2.880130 2.718205 4.959453 33 H 3.402464 2.094673 1.091707 2.084519 3.639403 34 H 2.087336 1.089051 2.099252 3.431759 3.710568 35 H 1.088340 2.047499 3.411948 4.313691 3.477870 36 C 1.510837 2.664983 3.477704 3.681480 3.330070 37 C 2.606492 3.596966 3.997928 3.738078 3.185868 38 C 3.862112 4.879841 5.255952 4.839751 4.477751 39 C 4.326064 5.393590 5.967416 5.711096 5.575255 40 C 3.769636 4.827545 5.639072 5.680083 5.662471 41 C 2.458594 3.525537 4.493755 4.781974 4.700706 42 H 2.606080 3.498729 4.647932 5.195555 5.208277 43 H 4.608575 5.610288 6.489520 6.601824 6.689578 44 H 5.412339 6.466630 6.994542 6.649141 6.557781 45 H 4.744814 5.691206 5.886631 5.270066 4.827500 46 H 2.880427 3.658669 3.785339 3.360365 2.441084 6 7 8 9 10 6 C 0.000000 7 C 1.485849 0.000000 8 O 2.408111 1.215523 0.000000 9 O 2.328985 1.346670 2.259395 0.000000 10 C 3.656612 2.345781 2.639339 1.437092 0.000000 11 H 4.345026 3.225147 3.699149 2.017491 1.090104 12 H 4.010778 2.652158 2.643544 2.089433 1.093322 13 H 4.019803 2.640942 2.622858 2.089274 1.093227 14 C 2.679741 3.864095 4.961103 3.931750 5.321527 15 O 3.516642 4.734509 5.860200 4.717961 6.104620 16 O 3.445710 4.425944 5.443825 4.419097 5.675945 17 C 4.822091 5.814039 6.862548 5.674140 6.883151 18 H 5.438312 6.294333 7.266690 6.132158 7.225200 19 H 5.169975 6.068821 7.199073 5.714661 6.872667 20 H 5.217758 6.388928 7.410352 6.405220 7.695967 21 H 4.302018 5.648872 6.266352 6.371313 7.705053 22 C 4.322401 5.755278 6.323313 6.598702 7.973311 23 C 4.889594 6.195164 6.562660 7.187897 8.486875 24 C 5.966523 7.260501 7.652452 8.188434 9.489453 25 C 6.496144 7.871146 8.434550 8.630560 9.991141 26 C 6.090697 7.540334 8.260211 8.157094 9.569810 27 C 5.054247 6.535411 7.275969 7.167658 8.592357 28 H 5.075731 6.551694 7.406392 7.025938 8.460538 29 H 6.812034 8.258898 9.065526 8.745257 10.165254 30 H 7.453688 8.796340 9.351964 9.525437 10.868755 31 H 6.618583 7.805538 8.066288 8.803021 10.036426 32 H 4.809841 5.966563 6.139734 7.093811 8.301271 33 H 3.689365 4.631754 4.870168 5.607593 6.714454 34 H 2.982296 3.415283 3.173937 4.685970 5.563893 35 H 2.346943 2.513531 2.249100 3.807524 4.648923 36 C 2.766623 3.677012 3.993157 4.665066 5.804879 37 C 3.101305 4.219659 4.850825 4.899837 6.161858 38 C 4.431434 5.426328 6.014502 5.996233 7.179478 39 C 5.283096 6.088853 6.445804 6.777353 7.821857 40 C 5.096562 5.728609 5.830331 6.611668 7.545734 41 C 3.984157 4.588322 4.606848 5.621852 6.569347 42 H 4.312704 4.681698 4.416831 5.833119 6.629339 43 H 6.039272 6.538235 6.490435 7.447716 8.268320 44 H 6.319862 7.097135 7.459407 7.710285 8.716020 45 H 5.017534 6.063584 6.787611 6.454275 7.668055 46 H 2.759373 4.043112 4.888402 4.547018 5.911026 11 12 13 14 15 11 H 0.000000 12 H 1.796273 0.000000 13 H 1.796352 1.781086 0.000000 14 C 5.553742 5.720400 5.986380 0.000000 15 O 6.235381 6.648306 6.684698 1.227091 0.000000 16 O 5.856413 5.862461 6.502874 1.364232 2.280270 17 C 6.913047 7.095321 7.748641 2.358389 2.652682 18 H 7.237165 7.291536 8.165639 3.244510 3.716016 19 H 6.745988 7.201561 7.735913 2.641776 2.615358 20 H 7.795750 7.940551 8.493180 2.682484 2.677581 21 H 8.253235 7.802069 8.252640 3.366985 3.811030 22 C 8.578001 8.280232 8.278331 3.912339 3.929514 23 C 9.188716 8.804888 8.626453 5.077068 5.086341 24 C 10.146837 9.905765 9.554703 6.006700 5.766318 25 C 10.528212 10.489406 10.121191 6.005674 5.503763 26 C 10.010630 10.065619 9.835816 5.070223 4.463845 27 C 9.054173 8.998245 8.953852 3.934505 3.553596 28 H 8.824193 8.852252 8.938496 3.408530 2.959424 29 H 10.511386 10.710687 10.467480 5.465073 4.669072 30 H 11.381966 11.416869 10.947383 6.953850 6.348063 31 H 10.747456 10.447665 10.000176 6.954765 6.749401 32 H 9.099883 8.528560 8.382122 5.485903 5.699519 33 H 7.462855 6.558231 7.203755 4.110463 5.017225 34 H 6.514800 5.403714 5.766260 4.818318 5.743157 35 H 5.611254 4.849910 4.518919 4.825483 5.506492 36 C 6.551066 6.288974 5.716431 4.317358 4.542978 37 C 6.718464 6.791540 6.170997 3.791856 3.655155 38 C 7.662467 7.908673 7.070649 4.903399 4.484964 39 C 8.390063 8.531963 7.537542 6.175198 5.851132 40 C 8.258273 8.141349 7.170018 6.515207 6.445158 41 C 7.375049 7.047370 6.266911 5.721249 5.893630 42 H 7.533734 6.979287 6.254942 6.355636 6.687313 43 H 9.012259 8.839882 7.786894 7.586877 7.532090 44 H 9.228443 9.476520 8.385527 7.060655 6.609061 45 H 8.021760 8.458441 7.627587 4.968668 4.295873 46 H 6.361831 6.535853 6.100954 2.785887 2.572270 16 17 18 19 20 16 O 0.000000 17 C 1.434313 0.000000 18 H 2.021603 1.091042 0.000000 19 H 2.091726 1.093468 1.794167 0.000000 20 H 2.093406 1.094642 1.792764 1.777276 0.000000 21 H 3.355327 3.894124 4.332276 4.813178 3.413397 22 C 4.579289 5.209760 5.945268 5.855313 4.664775 23 C 5.849537 6.582407 7.318494 7.197975 6.069743 24 C 6.888079 7.482581 8.296285 7.989687 6.871521 25 C 6.904284 7.260851 8.137058 7.652635 6.537283 26 C 5.880539 6.057091 6.942310 6.417213 5.270280 27 C 4.625114 4.902412 5.736577 5.403252 4.168131 28 H 3.926550 3.971855 4.807706 4.458459 3.155039 29 H 6.238108 6.188890 7.092863 6.421414 5.334292 30 H 7.889580 8.176836 9.076959 8.497683 7.422325 31 H 7.863639 8.524398 9.329181 9.032124 7.940677 32 H 6.190520 7.079779 7.734872 7.758571 6.674426 33 H 3.985842 5.023905 5.224053 5.962949 4.994367 34 H 5.099722 6.423922 6.757996 7.157432 6.592370 35 H 5.584279 6.955291 7.532788 7.416071 7.179937 36 C 5.412830 6.562841 7.368408 6.922097 6.538131 37 C 5.055124 6.003235 6.936323 6.215381 5.891855 38 C 6.216308 7.006550 8.005435 7.099911 6.798241 39 C 7.463505 8.329453 9.300801 8.464186 8.118490 40 C 7.716806 8.748020 9.635330 9.001373 8.605372 41 C 6.813728 7.965981 8.766806 8.318556 7.909819 42 H 7.332235 8.567341 9.283993 8.991497 8.562531 43 H 8.772185 9.822728 10.697128 10.086308 9.674309 44 H 8.371582 9.149499 10.154335 9.217888 8.890360 45 H 6.293653 6.889923 7.941337 6.858689 6.621851 46 H 4.087319 4.963498 5.926754 5.139715 4.873068 21 22 23 24 25 21 H 0.000000 22 C 2.140496 0.000000 23 C 3.355541 1.409701 0.000000 24 C 4.499522 2.432724 1.390613 0.000000 25 C 4.768718 2.812189 2.417359 1.397594 0.000000 26 C 4.019709 2.435675 2.794243 2.419461 1.397600 27 C 2.667903 1.410785 2.423490 2.790777 2.415789 28 H 2.494929 2.160627 3.407906 3.877099 3.400533 29 H 4.720364 3.417835 3.880830 3.405435 2.158535 30 H 5.830021 3.898916 3.401269 2.157737 1.086735 31 H 5.435311 3.414096 2.147021 1.086242 2.157717 32 H 3.674568 2.157315 1.085138 2.151867 3.401903 33 H 2.296987 3.463357 4.105473 5.487492 6.226034 34 H 4.158255 4.366562 4.479419 5.784989 6.787315 35 H 5.246926 4.717707 4.608776 5.624946 6.567966 36 C 4.701138 3.431556 3.199220 3.915443 4.684807 37 C 4.614106 3.182439 3.230727 3.678609 4.032598 38 C 5.682201 3.951431 3.734346 3.653969 3.778593 39 C 6.654079 4.776944 4.158571 3.863375 4.227926 40 C 6.721859 4.948860 4.133593 4.084360 4.848592 41 C 5.852953 4.366425 3.694347 4.116163 5.057131 42 H 6.277084 4.976118 4.227238 4.763633 5.861145 43 H 7.661016 5.858592 4.890736 4.710845 5.536263 44 H 7.554182 5.597091 4.927525 4.363591 4.535203 45 H 5.969169 4.293596 4.274960 4.024691 3.755865 46 H 4.056145 2.981627 3.492530 4.071591 4.199864 26 27 28 29 30 26 C 0.000000 27 C 1.391360 0.000000 28 H 2.151029 1.086356 0.000000 29 H 1.086595 2.149388 2.474574 0.000000 30 H 2.157532 3.400198 4.297586 2.487331 0.000000 31 H 3.404763 3.876959 4.963300 4.304438 2.486650 32 H 3.879162 3.405845 4.303095 4.965754 4.298766 33 H 5.836117 4.558392 4.620211 6.705581 7.303436 34 H 6.724512 5.646350 5.952297 7.694149 7.794048 35 H 6.652071 5.831333 6.249452 7.574949 7.447943 36 C 4.848058 4.306552 4.892999 5.731479 5.490174 37 C 3.992355 3.603058 4.112466 4.718368 4.785398 38 C 3.984163 4.077602 4.694898 4.561341 4.246598 39 C 4.826630 5.083943 5.850843 5.460063 4.498600 40 C 5.553135 5.605820 6.426324 6.353561 5.234295 41 C 5.565555 5.276669 6.018610 6.472926 5.688090 42 H 6.422658 6.049168 6.792570 7.384375 6.505471 43 H 6.399528 6.548473 7.420614 7.194493 5.787905 44 H 5.240637 5.736103 6.513855 5.734298 4.548204 45 H 3.764599 4.050651 4.542097 4.093639 4.087668 46 H 3.786971 3.175216 3.420799 4.399987 5.028663 31 32 33 34 35 31 H 0.000000 32 H 2.474826 0.000000 33 H 6.159541 3.786396 0.000000 34 H 6.190231 3.814270 2.274584 0.000000 35 H 5.916785 4.081862 4.067095 2.192323 0.000000 36 C 4.285505 3.071817 4.491185 3.503559 2.124791 37 C 4.247302 3.558517 5.036669 4.565164 3.363558 38 C 4.047665 4.193978 6.323315 5.840713 4.479607 39 C 3.871569 4.402164 7.049722 6.255059 4.716167 40 C 3.905268 4.019411 6.679609 5.534508 3.929791 41 C 4.122432 3.361280 5.481762 4.165533 2.573448 42 H 4.644551 3.628239 5.522470 3.879368 2.355131 43 H 4.295581 4.661716 7.499831 6.208253 4.600455 44 H 4.239132 5.242594 8.082613 7.329988 5.772499 45 H 4.519795 4.926178 6.925998 6.691896 5.426658 46 H 4.836797 3.963604 4.738264 4.645528 3.756968 36 37 38 39 40 36 C 0.000000 37 C 1.400429 0.000000 38 C 2.428510 1.395527 0.000000 39 C 2.822142 2.425938 1.394604 0.000000 40 C 2.441950 2.791462 2.407410 1.395550 0.000000 41 C 1.406933 2.406910 2.772343 2.414389 1.393616 42 H 2.157967 3.393505 3.860039 3.396647 2.148168 43 H 3.420912 3.878469 3.397688 2.159829 1.087095 44 H 3.909064 3.410879 2.158756 1.086935 2.158953 45 H 3.404416 2.144327 1.086421 2.156269 3.395888 46 H 2.165901 1.082926 2.136166 3.393947 3.873894 41 42 43 44 45 41 C 0.000000 42 H 1.087833 0.000000 43 H 2.150387 2.466120 0.000000 44 H 3.401747 4.295998 2.494622 0.000000 45 H 3.858665 4.946320 4.302192 2.491029 0.000000 46 H 3.400807 4.305489 4.960932 4.286861 2.439360 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.598204 1.383230 1.078753 2 6 0 -0.520588 0.581723 2.244347 3 6 0 -0.041115 -0.736785 2.432783 4 6 0 0.852576 -1.506818 1.715565 5 6 0 -1.643080 -0.811161 -0.267430 6 6 0 -1.925882 0.345873 0.154506 7 6 0 -3.172159 1.153474 0.202694 8 8 0 -3.417842 2.035283 1.002413 9 8 0 -4.030638 0.754390 -0.755046 10 6 0 -5.285201 1.455155 -0.770306 11 1 0 -5.842271 1.022475 -1.601442 12 1 0 -5.819670 1.307354 0.171952 13 1 0 -5.125805 2.525308 -0.926868 14 6 0 -1.317672 -2.091292 -0.778938 15 8 0 -0.564513 -2.295620 -1.725909 16 8 0 -1.952502 -3.090278 -0.100597 17 6 0 -1.691059 -4.412377 -0.591469 18 1 0 -2.302020 -5.077758 0.020387 19 1 0 -1.968856 -4.500485 -1.645384 20 1 0 -0.631898 -4.668087 -0.486435 21 1 0 0.732956 -2.582781 1.845934 22 6 0 2.050088 -1.140408 0.970465 23 6 0 2.812269 -0.004207 1.310148 24 6 0 4.017815 0.257791 0.668415 25 6 0 4.482618 -0.599402 -0.332808 26 6 0 3.738721 -1.729568 -0.682992 27 6 0 2.543441 -2.007326 -0.027218 28 1 0 1.963327 -2.883248 -0.303618 29 1 0 4.095927 -2.398319 -1.461366 30 1 0 5.425214 -0.392272 -0.832410 31 1 0 4.597584 1.132445 0.949077 32 1 0 2.461566 0.649681 2.101958 33 1 0 -0.605803 -1.286136 3.188538 34 1 0 -1.236542 0.891466 3.004283 35 1 0 -1.199652 2.264072 1.295227 36 6 0 0.452233 1.756424 0.058980 37 6 0 0.853718 1.005211 -1.052637 38 6 0 1.796734 1.510940 -1.948435 39 6 0 2.362173 2.770884 -1.754163 40 6 0 1.967729 3.533516 -0.653996 41 6 0 1.012222 3.035734 0.229965 42 1 0 0.694104 3.646315 1.072209 43 1 0 2.387908 4.522832 -0.491278 44 1 0 3.094487 3.159345 -2.457185 45 1 0 2.088106 0.907095 -2.803294 46 1 0 0.431023 0.026831 -1.244548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2698496 0.1804194 0.1357788 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2298.8178011009 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.82D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999989 0.001149 -0.000904 -0.004495 Ang= 0.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12314327 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.000125900 0.000226999 -0.001279193 2 6 0.000642077 -0.000441893 0.001714001 3 6 0.002411496 0.002638877 0.000519271 4 6 -0.002392725 -0.001546366 -0.000576069 5 6 -0.004157686 -0.003267009 -0.001999937 6 6 0.005398949 0.001922249 0.002061793 7 6 0.000487472 0.000094105 0.000980371 8 8 0.000454699 0.000213516 -0.000151708 9 8 -0.000436418 0.000111118 -0.000092591 10 6 0.000263825 -0.000310672 -0.000359606 11 1 -0.000182605 -0.000218755 -0.000220033 12 1 -0.000020060 -0.000022579 -0.000114181 13 1 -0.000023333 -0.000129294 -0.000054842 14 6 0.000089748 0.001550752 0.000871850 15 8 -0.000800429 0.000195470 -0.000518723 16 8 -0.000721992 -0.000412953 0.000010094 17 6 -0.000237348 0.000554752 -0.000554238 18 1 -0.000488779 0.000012811 -0.000155508 19 1 -0.000044136 0.000020169 -0.000043619 20 1 -0.000084529 0.000039416 0.000005356 21 1 -0.000006748 -0.000245013 0.000244769 22 6 -0.000311659 -0.000603723 0.000269114 23 6 -0.000064198 -0.000007658 0.000119378 24 6 -0.000067900 0.000019068 0.000086348 25 6 -0.000121052 0.000049612 -0.000122417 26 6 -0.000149913 -0.000213688 0.000016890 27 6 -0.000184873 -0.000311703 0.000071384 28 1 0.000024866 -0.000019603 0.000003623 29 1 -0.000035117 -0.000087369 0.000022266 30 1 -0.000028994 0.000011687 0.000007484 31 1 -0.000007778 -0.000006164 0.000004365 32 1 0.000040383 0.000035372 -0.000095177 33 1 0.000656313 0.000490769 -0.000023245 34 1 0.000072980 -0.000189349 0.000154514 35 1 0.000070128 -0.000121152 -0.000409063 36 6 -0.000018933 -0.000210307 -0.000414427 37 6 0.000004447 0.000014108 -0.000047567 38 6 -0.000030714 0.000198274 -0.000049891 39 6 0.000157662 -0.000005423 0.000045219 40 6 -0.000070164 -0.000035906 -0.000119249 41 6 -0.000097423 0.000176815 0.000118654 42 1 0.000050554 0.000027451 0.000037393 43 1 0.000021729 0.000010125 0.000015990 44 1 0.000027358 0.000005465 0.000013810 45 1 0.000001209 0.000002284 -0.000056508 46 1 0.000035511 -0.000214686 0.000063854 ------------------------------------------------------------------- Cartesian Forces: Max 0.005398949 RMS 0.000876457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006318963 RMS 0.000622062 Search for a saddle point. Step number 64 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 44 45 59 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.01292 -0.00056 0.00222 0.00378 0.00718 Eigenvalues --- 0.01096 0.01198 0.01280 0.01438 0.01633 Eigenvalues --- 0.01748 0.01823 0.01916 0.01978 0.02057 Eigenvalues --- 0.02101 0.02120 0.02134 0.02138 0.02147 Eigenvalues --- 0.02151 0.02154 0.02157 0.02160 0.02166 Eigenvalues --- 0.02170 0.02200 0.02244 0.02299 0.02379 Eigenvalues --- 0.02441 0.02557 0.02942 0.04207 0.04535 Eigenvalues --- 0.04885 0.05661 0.06564 0.06635 0.07183 Eigenvalues --- 0.07567 0.07901 0.08624 0.10164 0.10166 Eigenvalues --- 0.10174 0.10636 0.10644 0.13978 0.15630 Eigenvalues --- 0.15966 0.15994 0.15995 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16012 0.16019 0.16024 0.16028 0.16064 Eigenvalues --- 0.16074 0.16138 0.18475 0.20852 0.22001 Eigenvalues --- 0.22009 0.22029 0.22035 0.22426 0.23528 Eigenvalues --- 0.23811 0.24788 0.24976 0.25048 0.25145 Eigenvalues --- 0.25264 0.26010 0.28872 0.29900 0.31639 Eigenvalues --- 0.32457 0.33132 0.34421 0.34435 0.34443 Eigenvalues --- 0.34453 0.34459 0.34485 0.34756 0.34761 Eigenvalues --- 0.34778 0.34780 0.34891 0.35117 0.35150 Eigenvalues --- 0.35153 0.35175 0.35180 0.35183 0.35188 Eigenvalues --- 0.35215 0.35469 0.36043 0.36461 0.37912 Eigenvalues --- 0.38676 0.39865 0.40128 0.41607 0.41769 Eigenvalues --- 0.42035 0.42179 0.45078 0.45345 0.45733 Eigenvalues --- 0.45940 0.46396 0.46417 0.46471 0.46740 Eigenvalues --- 0.47816 0.54788 0.55250 0.62187 0.65407 Eigenvalues --- 0.96869 0.97842 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D13 D52 1 -0.66264 -0.31085 -0.22343 0.21531 0.21005 D14 D51 D6 D50 A24 1 0.18965 0.18420 -0.16997 0.14191 -0.13881 RFO step: Lambda0=1.123343796D-05 Lambda=-6.92598697D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03291385 RMS(Int)= 0.03727241 Iteration 2 RMS(Cart)= 0.00805878 RMS(Int)= 0.01136597 Iteration 3 RMS(Cart)= 0.00348595 RMS(Int)= 0.00089140 Iteration 4 RMS(Cart)= 0.00035408 RMS(Int)= 0.00088967 Iteration 5 RMS(Cart)= 0.00000081 RMS(Int)= 0.00088967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67718 0.00192 0.00000 0.01179 0.01088 2.68806 R2 3.63156 -0.00027 0.00000 -0.04480 -0.04534 3.58622 R3 2.05666 0.00018 0.00000 0.00093 0.00093 2.05759 R4 2.85507 0.00015 0.00000 0.00432 0.00432 2.85939 R5 2.67506 -0.00034 0.00000 -0.00046 -0.00185 2.67321 R6 2.05801 0.00008 0.00000 0.00025 0.00025 2.05826 R7 2.60894 -0.00454 0.00000 -0.01429 -0.01548 2.59346 R8 2.06303 -0.00049 0.00000 -0.00204 -0.00204 2.06099 R9 6.16540 0.00027 0.00000 -0.07228 -0.07086 6.09455 R10 2.06058 0.00026 0.00000 0.00125 0.00125 2.06183 R11 2.75373 -0.00138 0.00000 -0.00504 -0.00504 2.74869 R12 2.38789 -0.00632 0.00000 -0.01242 -0.01135 2.37654 R13 2.67666 -0.00235 0.00000 -0.00948 -0.00948 2.66718 R14 2.80785 -0.00014 0.00000 0.00066 0.00066 2.80850 R15 2.29701 -0.00047 0.00000 -0.00094 -0.00094 2.29607 R16 2.54484 0.00059 0.00000 0.00160 0.00160 2.54644 R17 2.71571 0.00086 0.00000 0.00249 0.00249 2.71820 R18 2.06000 0.00009 0.00000 0.00031 0.00031 2.06031 R19 2.06608 -0.00003 0.00000 -0.00007 -0.00007 2.06601 R20 2.06590 -0.00002 0.00000 -0.00003 -0.00003 2.06587 R21 2.31887 -0.00031 0.00000 0.00004 0.00004 2.31891 R22 2.57802 -0.00088 0.00000 -0.00306 -0.00306 2.57497 R23 2.71046 -0.00110 0.00000 -0.00398 -0.00398 2.70648 R24 2.06177 -0.00011 0.00000 -0.00049 -0.00049 2.06128 R25 2.06635 0.00000 0.00000 -0.00002 -0.00002 2.06633 R26 2.06857 0.00001 0.00000 0.00016 0.00016 2.06873 R27 2.66395 0.00004 0.00000 -0.00005 -0.00005 2.66390 R28 2.66600 -0.00054 0.00000 -0.00153 -0.00153 2.66446 R29 2.62788 -0.00015 0.00000 -0.00059 -0.00059 2.62729 R30 2.05061 -0.00006 0.00000 -0.00033 -0.00033 2.05029 R31 2.64107 -0.00008 0.00000 0.00003 0.00003 2.64110 R32 2.05270 0.00000 0.00000 -0.00003 -0.00003 2.05267 R33 2.64108 0.00020 0.00000 0.00029 0.00029 2.64137 R34 2.05363 0.00000 0.00000 0.00004 0.00004 2.05367 R35 2.62929 -0.00018 0.00000 -0.00050 -0.00050 2.62879 R36 2.05337 -0.00006 0.00000 -0.00023 -0.00023 2.05313 R37 2.05292 0.00003 0.00000 -0.00018 -0.00018 2.05273 R38 2.64643 0.00006 0.00000 -0.00013 -0.00013 2.64630 R39 2.65872 0.00013 0.00000 0.00066 0.00066 2.65938 R40 2.63716 0.00014 0.00000 0.00095 0.00095 2.63811 R41 2.04643 0.00018 0.00000 0.00044 0.00044 2.04688 R42 2.63542 -0.00011 0.00000 -0.00077 -0.00077 2.63465 R43 2.05304 0.00001 0.00000 0.00013 0.00013 2.05317 R44 2.63721 0.00013 0.00000 0.00033 0.00033 2.63754 R45 2.05401 0.00001 0.00000 0.00003 0.00003 2.05404 R46 2.63355 0.00010 0.00000 0.00021 0.00021 2.63377 R47 2.05431 -0.00001 0.00000 0.00001 0.00001 2.05432 R48 2.05571 -0.00005 0.00000 -0.00038 -0.00038 2.05533 A1 1.69930 0.00005 0.00000 0.00763 0.00724 1.70654 A2 1.90130 0.00027 0.00000 0.00458 0.00405 1.90535 A3 2.28762 0.00007 0.00000 -0.01091 -0.01024 2.27737 A4 1.72212 -0.00003 0.00000 -0.00080 -0.00058 1.72154 A5 1.86404 -0.00031 0.00000 0.00327 0.00324 1.86728 A6 1.89501 -0.00012 0.00000 -0.00021 -0.00026 1.89474 A7 2.28503 -0.00019 0.00000 -0.00106 -0.00138 2.28365 A8 1.95755 0.00018 0.00000 0.00231 0.00257 1.96012 A9 1.97653 -0.00006 0.00000 -0.00317 -0.00314 1.97339 A10 2.30448 0.00034 0.00000 0.00120 0.00037 2.30485 A11 1.96671 0.00042 0.00000 0.00248 0.00289 1.96960 A12 1.99742 -0.00079 0.00000 -0.00675 -0.00649 1.99093 A13 1.26785 -0.00021 0.00000 0.00991 0.01092 1.27877 A14 2.00120 0.00005 0.00000 0.00374 0.00369 2.00489 A15 2.28809 -0.00032 0.00000 -0.01070 -0.01086 2.27723 A16 1.77129 0.00031 0.00000 -0.00465 -0.00518 1.76610 A17 1.83819 -0.00007 0.00000 -0.00197 -0.00221 1.83598 A18 1.98166 0.00026 0.00000 0.00599 0.00614 1.98780 A19 1.73501 0.00067 0.00000 0.01310 0.00945 1.74447 A20 1.42129 -0.00035 0.00000 -0.00423 -0.01605 1.40524 A21 3.11131 -0.00064 0.00000 -0.03946 -0.03843 3.07288 A22 2.09468 -0.00003 0.00000 0.00550 0.00842 2.10309 A23 1.84469 0.00014 0.00000 0.00225 0.00070 1.84539 A24 2.34093 -0.00012 0.00000 -0.00864 -0.01005 2.33088 A25 2.19589 -0.00046 0.00000 -0.00213 -0.00213 2.19376 A26 1.92896 0.00089 0.00000 0.00527 0.00527 1.93423 A27 2.15801 -0.00042 0.00000 -0.00301 -0.00302 2.15500 A28 2.00376 0.00099 0.00000 0.00456 0.00456 2.00832 A29 1.83451 0.00049 0.00000 0.00403 0.00403 1.83854 A30 1.93017 0.00005 0.00000 0.00024 0.00024 1.93041 A31 1.93005 0.00010 0.00000 0.00054 0.00054 1.93058 A32 1.93224 -0.00022 0.00000 -0.00154 -0.00154 1.93070 A33 1.93249 -0.00024 0.00000 -0.00164 -0.00165 1.93084 A34 1.90396 -0.00016 0.00000 -0.00148 -0.00148 1.90248 A35 2.17753 -0.00045 0.00000 -0.00435 -0.00436 2.17317 A36 1.95556 -0.00123 0.00000 -0.00459 -0.00459 1.95096 A37 2.15006 0.00168 0.00000 0.00890 0.00889 2.15895 A38 2.00423 -0.00100 0.00000 -0.00534 -0.00534 1.99889 A39 1.84227 -0.00076 0.00000 -0.00681 -0.00682 1.83545 A40 1.93673 0.00006 0.00000 0.00049 0.00049 1.93722 A41 1.93784 0.00001 0.00000 0.00026 0.00026 1.93810 A42 1.92742 0.00027 0.00000 0.00223 0.00223 1.92964 A43 1.92363 0.00027 0.00000 0.00153 0.00153 1.92515 A44 1.89597 0.00014 0.00000 0.00216 0.00216 1.89813 A45 2.12206 -0.00010 0.00000 0.00107 0.00107 2.12313 A46 2.08801 -0.00019 0.00000 -0.00210 -0.00211 2.08591 A47 2.06758 0.00030 0.00000 0.00151 0.00151 2.06909 A48 2.10525 -0.00002 0.00000 -0.00015 -0.00015 2.10510 A49 2.07918 0.00004 0.00000 0.00051 0.00051 2.07969 A50 2.09830 -0.00002 0.00000 -0.00030 -0.00030 2.09800 A51 2.09827 -0.00016 0.00000 -0.00080 -0.00080 2.09748 A52 2.08883 0.00007 0.00000 0.00033 0.00033 2.08917 A53 2.09608 0.00009 0.00000 0.00046 0.00046 2.09654 A54 2.09261 -0.00001 0.00000 0.00010 0.00010 2.09271 A55 2.09544 -0.00003 0.00000 -0.00044 -0.00044 2.09500 A56 2.09510 0.00004 0.00000 0.00031 0.00031 2.09541 A57 2.09508 0.00013 0.00000 0.00079 0.00079 2.09587 A58 2.09693 0.00001 0.00000 0.00021 0.00021 2.09714 A59 2.09113 -0.00015 0.00000 -0.00099 -0.00099 2.09014 A60 2.10721 -0.00023 0.00000 -0.00150 -0.00150 2.10571 A61 2.08134 0.00012 0.00000 0.00067 0.00067 2.08200 A62 2.09415 0.00011 0.00000 0.00075 0.00075 2.09490 A63 2.21755 -0.00046 0.00000 -0.00227 -0.00227 2.21528 A64 2.00348 0.00048 0.00000 0.00244 0.00244 2.00592 A65 2.06022 -0.00003 0.00000 -0.00020 -0.00020 2.06002 A66 2.10465 0.00005 0.00000 0.00003 0.00003 2.10468 A67 2.10993 -0.00017 0.00000 -0.00048 -0.00048 2.10945 A68 2.06850 0.00012 0.00000 0.00049 0.00049 2.06900 A69 2.10826 -0.00002 0.00000 0.00029 0.00029 2.10855 A70 2.07704 0.00004 0.00000 0.00012 0.00012 2.07716 A71 2.09788 -0.00001 0.00000 -0.00040 -0.00040 2.09748 A72 2.08166 0.00002 0.00000 -0.00026 -0.00026 2.08139 A73 2.10128 -0.00003 0.00000 -0.00010 -0.00010 2.10118 A74 2.10020 0.00002 0.00000 0.00037 0.00037 2.10057 A75 2.09282 0.00004 0.00000 0.00035 0.00035 2.09317 A76 2.10142 -0.00004 0.00000 -0.00029 -0.00029 2.10114 A77 2.08877 -0.00000 0.00000 -0.00001 -0.00001 2.08877 A78 2.11835 -0.00006 0.00000 -0.00008 -0.00009 2.11826 A79 2.08067 0.00003 0.00000 0.00005 0.00005 2.08072 A80 2.08416 0.00004 0.00000 0.00004 0.00004 2.08421 D1 1.17531 -0.00010 0.00000 -0.01024 -0.01053 1.16478 D2 -1.55621 0.00008 0.00000 -0.00380 -0.00405 -1.56026 D3 2.95260 -0.00005 0.00000 -0.00729 -0.00755 2.94505 D4 0.22108 0.00013 0.00000 -0.00085 -0.00107 0.22001 D5 -0.91818 0.00025 0.00000 -0.01622 -0.01638 -0.93456 D6 2.63349 0.00044 0.00000 -0.00977 -0.00990 2.62359 D7 -1.18935 0.00033 0.00000 0.02951 0.02861 -1.16074 D8 1.88173 0.00033 0.00000 0.01832 0.01746 1.89919 D9 -3.11847 0.00005 0.00000 0.02333 0.02301 -3.09547 D10 -0.04740 0.00005 0.00000 0.01215 0.01186 -0.03554 D11 1.20124 0.00029 0.00000 0.02292 0.02258 1.22382 D12 -2.01086 0.00029 0.00000 0.01174 0.01143 -1.99943 D13 1.46754 -0.00011 0.00000 0.04568 0.04563 1.51317 D14 -1.74282 -0.00009 0.00000 0.04528 0.04522 -1.69760 D15 -0.55963 0.00010 0.00000 0.03868 0.03881 -0.52082 D16 2.51319 0.00012 0.00000 0.03828 0.03841 2.55160 D17 -2.40133 0.00031 0.00000 0.03826 0.03818 -2.36315 D18 0.67149 0.00034 0.00000 0.03785 0.03777 0.70926 D19 0.40847 0.00017 0.00000 -0.01577 -0.01610 0.39237 D20 -2.53633 0.00049 0.00000 0.00549 0.00510 -2.53123 D21 3.13652 0.00003 0.00000 -0.02127 -0.02157 3.11495 D22 0.19172 0.00035 0.00000 -0.00001 -0.00037 0.19135 D23 -1.07245 0.00060 0.00000 0.01647 0.01588 -1.05657 D24 -2.72944 0.00035 0.00000 0.01846 0.01797 -2.71147 D25 0.59318 0.00040 0.00000 0.02467 0.02447 0.61765 D26 1.86966 0.00038 0.00000 -0.00427 -0.00469 1.86497 D27 0.21267 0.00013 0.00000 -0.00227 -0.00260 0.21007 D28 -2.74789 0.00018 0.00000 0.00394 0.00390 -2.74400 D29 0.59410 0.00021 0.00000 0.01249 0.01335 0.60745 D30 -2.57429 -0.00036 0.00000 -0.02826 -0.02908 -2.60337 D31 2.55746 0.00016 0.00000 0.01850 0.01948 2.57695 D32 -0.61093 -0.00041 0.00000 -0.02225 -0.02295 -0.63388 D33 -1.65626 0.00055 0.00000 0.02240 0.02324 -1.63302 D34 1.45853 -0.00001 0.00000 -0.01835 -0.01919 1.43934 D35 0.48128 0.00010 0.00000 -0.01466 -0.01510 0.46618 D36 -2.77483 0.00013 0.00000 -0.00965 -0.01010 -2.78493 D37 1.87972 -0.00028 0.00000 -0.00445 -0.00387 1.87585 D38 -1.37639 -0.00025 0.00000 0.00055 0.00113 -1.37526 D39 -2.48088 0.00017 0.00000 -0.00834 -0.00848 -2.48936 D40 0.54620 0.00020 0.00000 -0.00334 -0.00348 0.54272 D41 0.39799 0.00034 0.00000 -0.02016 -0.02043 0.37757 D42 -2.64896 0.00032 0.00000 -0.00599 -0.00652 -2.65548 D43 -1.67807 0.00020 0.00000 0.37240 0.37243 -1.30564 D44 1.55816 0.00019 0.00000 0.38658 0.38634 1.94450 D45 -1.63112 -0.00020 0.00000 0.02976 0.02946 -1.60166 D46 1.52005 0.00001 0.00000 0.03502 0.03471 1.55475 D47 0.44912 0.00004 0.00000 -0.35621 -0.35589 0.09324 D48 -2.68289 0.00025 0.00000 -0.35094 -0.35064 -3.03353 D49 -0.37416 0.00015 0.00000 0.00219 0.00195 -0.37221 D50 2.79369 -0.00016 0.00000 -0.00320 -0.00344 2.79024 D51 2.68234 0.00016 0.00000 -0.01033 -0.01009 2.67225 D52 -0.43300 -0.00015 0.00000 -0.01572 -0.01548 -0.44848 D53 3.11596 0.00016 0.00000 0.00260 0.00260 3.11857 D54 -0.00005 -0.00014 0.00000 -0.00266 -0.00266 -0.00271 D55 3.12826 0.00000 0.00000 -0.00074 -0.00074 3.12752 D56 -1.06892 0.00006 0.00000 -0.00008 -0.00008 -1.06900 D57 1.04202 -0.00005 0.00000 -0.00142 -0.00142 1.04060 D58 3.11569 -0.00016 0.00000 -0.00387 -0.00388 3.11181 D59 -0.01650 0.00006 0.00000 0.00138 0.00140 -0.01511 D60 -3.09612 0.00002 0.00000 0.00660 0.00661 -3.08951 D61 -1.00779 -0.00008 0.00000 0.00546 0.00546 -1.00234 D62 1.10269 0.00014 0.00000 0.00871 0.00870 1.11139 D63 3.03570 0.00002 0.00000 0.00579 0.00579 3.04149 D64 -0.07341 -0.00003 0.00000 0.00359 0.00359 -0.06982 D65 0.00732 0.00002 0.00000 0.00107 0.00107 0.00839 D66 -3.10178 -0.00003 0.00000 -0.00113 -0.00113 -3.10292 D67 -3.05729 -0.00004 0.00000 -0.00690 -0.00690 -3.06419 D68 0.11788 -0.00001 0.00000 -0.00405 -0.00405 0.11383 D69 -0.02664 -0.00004 0.00000 -0.00207 -0.00207 -0.02872 D70 -3.13466 -0.00001 0.00000 0.00077 0.00077 -3.13389 D71 0.01027 0.00002 0.00000 0.00132 0.00132 0.01159 D72 -3.13108 -0.00001 0.00000 -0.00053 -0.00053 -3.13161 D73 3.11902 0.00007 0.00000 0.00357 0.00357 3.12259 D74 -0.02233 0.00003 0.00000 0.00171 0.00171 -0.02062 D75 -0.00893 -0.00004 0.00000 -0.00272 -0.00272 -0.01165 D76 -3.14133 -0.00002 0.00000 -0.00031 -0.00031 3.14155 D77 3.13242 -0.00001 0.00000 -0.00086 -0.00086 3.13156 D78 0.00002 0.00002 0.00000 0.00155 0.00155 0.00157 D79 -0.01030 0.00002 0.00000 0.00170 0.00169 -0.00860 D80 3.14077 0.00002 0.00000 0.00142 0.00142 -3.14100 D81 3.12210 -0.00000 0.00000 -0.00072 -0.00072 3.12139 D82 -0.01002 -0.00000 0.00000 -0.00099 -0.00099 -0.01101 D83 0.02832 0.00001 0.00000 0.00070 0.00070 0.02902 D84 3.13610 -0.00001 0.00000 -0.00217 -0.00217 3.13393 D85 -3.12271 0.00002 0.00000 0.00099 0.00098 -3.12173 D86 -0.01494 -0.00001 0.00000 -0.00189 -0.00189 -0.01682 D87 3.08687 0.00003 0.00000 -0.00136 -0.00136 3.08551 D88 -0.03984 0.00005 0.00000 -0.00520 -0.00520 -0.04505 D89 0.01602 -0.00002 0.00000 -0.00103 -0.00103 0.01499 D90 -3.11070 0.00000 0.00000 -0.00487 -0.00487 -3.11557 D91 -3.11141 0.00002 0.00000 0.00510 0.00510 -3.10631 D92 0.03393 0.00003 0.00000 0.00306 0.00306 0.03699 D93 -0.03199 0.00002 0.00000 0.00463 0.00463 -0.02736 D94 3.11335 0.00003 0.00000 0.00260 0.00260 3.11594 D95 0.00388 0.00001 0.00000 -0.00225 -0.00225 0.00163 D96 -3.13943 0.00003 0.00000 0.00075 0.00075 -3.13868 D97 3.13095 -0.00001 0.00000 0.00150 0.00150 3.13244 D98 -0.01236 0.00001 0.00000 0.00449 0.00449 -0.00787 D99 -0.00855 -0.00002 0.00000 0.00199 0.00199 -0.00655 D100 -3.13923 -0.00001 0.00000 0.00142 0.00142 -3.13781 D101 3.13478 -0.00003 0.00000 -0.00104 -0.00104 3.13374 D102 0.00410 -0.00002 0.00000 -0.00161 -0.00161 0.00249 D103 -0.00712 0.00002 0.00000 0.00156 0.00156 -0.00557 D104 -3.12901 -0.00001 0.00000 -0.00176 -0.00176 -3.13077 D105 3.12356 0.00001 0.00000 0.00213 0.00213 3.12569 D106 0.00168 -0.00002 0.00000 -0.00119 -0.00119 0.00049 D107 0.02786 -0.00003 0.00000 -0.00494 -0.00494 0.02293 D108 -3.11748 -0.00003 0.00000 -0.00290 -0.00290 -3.12038 D109 -3.13329 0.00001 0.00000 -0.00165 -0.00165 -3.13494 D110 0.00455 0.00000 0.00000 0.00039 0.00039 0.00494 Item Value Threshold Converged? Maximum Force 0.006319 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.158158 0.001800 NO RMS Displacement 0.035673 0.001200 NO Predicted change in Energy=-4.709271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333720 -0.187443 -0.319983 2 6 0 0.204510 -0.616632 1.030016 3 6 0 1.153096 -0.672102 2.077968 4 6 0 2.332485 -0.002117 2.286876 5 6 0 2.671917 -1.642112 -0.469286 6 6 0 1.499049 -1.561596 -0.915925 7 6 0 0.681452 -2.424743 -1.807716 8 8 0 -0.531417 -2.497131 -1.807097 9 8 0 1.469164 -3.155347 -2.621063 10 6 0 0.769982 -4.048462 -3.505658 11 1 0 1.546612 -4.540841 -4.091401 12 1 0 0.194328 -4.782356 -2.935309 13 1 0 0.091022 -3.491742 -4.156953 14 6 0 4.011058 -1.656417 -0.023674 15 8 0 4.852404 -0.814721 -0.322829 16 8 0 4.268369 -2.733734 0.769986 17 6 0 5.623259 -2.827153 1.224696 18 1 0 5.670383 -3.757750 1.791772 19 1 0 6.318480 -2.855831 0.381196 20 1 0 5.882251 -1.978263 1.865579 21 1 0 3.046204 -0.519077 2.930149 22 6 0 2.711327 1.365094 1.966072 23 6 0 1.753346 2.394700 1.869283 24 6 0 2.148651 3.713973 1.679053 25 6 0 3.505068 4.031823 1.567623 26 6 0 4.467330 3.022401 1.661638 27 6 0 4.076863 1.704558 1.876051 28 1 0 4.825018 0.919770 1.941846 29 1 0 5.522932 3.264928 1.576159 30 1 0 3.811493 5.063826 1.418916 31 1 0 1.398324 4.496851 1.615861 32 1 0 0.701574 2.149625 1.973499 33 1 0 1.002631 -1.525112 2.740692 34 1 0 -0.621830 -1.313229 1.165074 35 1 0 -0.557636 -0.477206 -0.874126 36 6 0 0.854820 1.112956 -0.891790 37 6 0 2.186758 1.427894 -1.188043 38 6 0 2.513526 2.650640 -1.777117 39 6 0 1.523537 3.584079 -2.081095 40 6 0 0.190835 3.281894 -1.797125 41 6 0 -0.136805 2.055246 -1.222262 42 1 0 -1.179874 1.820378 -1.022788 43 1 0 -0.596911 3.992058 -2.035682 44 1 0 1.785310 4.532574 -2.542936 45 1 0 3.554927 2.867316 -1.998473 46 1 0 2.984127 0.726300 -0.975434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.422461 0.000000 3 C 2.580008 1.414601 0.000000 4 C 3.290156 2.546685 1.372400 0.000000 5 C 2.757811 3.063921 3.120295 3.225094 0.000000 6 C 1.897745 2.521006 3.142336 3.658487 1.257612 7 C 2.709202 3.398449 4.288675 5.035942 2.523065 8 O 2.880039 3.482395 4.611079 5.584590 3.575212 9 O 3.923347 4.623289 5.324218 5.897123 2.892514 10 C 5.024571 5.715729 6.536319 7.236559 4.315951 11 H 5.886151 6.590111 7.292676 7.867658 4.773747 12 H 5.288911 5.751275 6.553348 7.395514 4.699026 13 H 5.069480 5.931592 6.924782 7.663196 4.866316 14 C 3.970957 4.084265 3.681538 3.300449 1.411408 15 O 4.562016 4.844827 4.412374 3.717645 2.336782 16 O 4.811766 4.589628 3.958039 3.675641 2.296975 17 C 6.110100 5.855523 5.035343 4.465227 3.603376 18 H 6.759185 6.350013 5.478049 5.048909 4.310349 19 H 6.590091 6.543364 5.859087 5.259607 3.936224 20 H 6.226550 5.898216 4.910812 4.084543 3.983823 21 H 4.246282 3.419832 2.081703 1.091074 3.599647 22 C 3.645468 3.329801 2.567250 1.454546 3.869860 23 C 3.670925 3.488751 3.131952 2.500903 4.754844 24 C 4.744595 4.791146 4.515299 3.769956 5.794551 25 C 5.605597 5.726329 5.283856 4.262035 6.085777 26 C 5.596129 5.640315 4.980646 3.754490 5.433419 27 C 4.734275 4.593345 3.773287 2.474747 4.321421 28 H 5.149132 4.953894 4.004447 2.679859 4.124639 29 H 6.514764 6.606845 5.903176 4.621434 6.032510 30 H 6.534103 6.740117 6.356280 5.348326 7.059288 31 H 5.179140 5.283571 5.195359 4.643666 6.607326 32 H 3.295036 2.964694 2.859533 2.718100 4.922065 33 H 3.406543 2.094934 1.090628 2.072191 3.619968 34 H 2.094245 1.089186 2.096374 3.421320 3.691621 35 H 1.088830 2.055738 3.417520 4.309343 3.457009 36 C 1.513125 2.666030 3.477767 3.678424 3.327274 37 C 2.607028 3.609595 4.018117 3.760483 3.190130 38 C 3.863873 4.887394 5.268118 4.856536 4.490349 39 C 4.329153 5.391180 5.962391 5.709148 5.588361 40 C 3.773416 4.815747 5.619286 5.661312 5.671398 41 C 2.462754 3.511151 4.471442 4.758591 4.703866 42 H 2.610795 3.474125 4.611930 5.158685 5.208791 43 H 4.612801 5.592925 6.460575 6.574139 6.699456 44 H 5.415459 6.463686 6.988640 6.647549 6.573648 45 H 4.746058 5.703941 5.908777 5.300211 4.842836 46 H 2.879098 3.681245 3.825110 3.405568 2.441933 6 7 8 9 10 6 C 0.000000 7 C 1.486196 0.000000 8 O 2.406700 1.215027 0.000000 9 O 2.334188 1.347519 2.257900 0.000000 10 C 3.663709 2.351024 2.642986 1.438409 0.000000 11 H 4.354517 3.231346 3.703107 2.021753 1.090269 12 H 4.019143 2.658401 2.649872 2.090721 1.093286 13 H 4.026446 2.646887 2.626500 2.090787 1.093210 14 C 2.667450 3.854790 4.951916 3.931214 5.324534 15 O 3.486340 4.711040 5.832588 4.712401 6.103577 16 O 3.447511 4.427866 5.453007 4.417298 5.678764 17 C 4.815911 5.811963 6.868822 5.670457 6.886374 18 H 5.436427 6.294653 7.280339 6.122601 7.222272 19 H 5.156014 6.062447 7.199888 5.711317 6.878651 20 H 5.207959 6.382849 7.408975 6.402408 7.698780 21 H 4.274671 5.627697 6.257281 6.344520 7.684879 22 C 4.282644 5.720553 6.298331 6.558900 7.938214 23 C 4.845031 6.155998 6.531916 7.144718 8.448156 24 C 5.915025 7.210691 7.610113 8.132667 9.435962 25 C 6.440377 7.813639 8.385057 8.564193 9.925215 26 C 6.038837 7.486032 8.214915 8.092905 9.506232 27 C 5.010790 6.492309 7.242652 7.116376 8.543740 28 H 5.038462 6.512613 7.377072 6.977713 8.414390 29 H 6.759988 8.201396 9.016811 8.675808 10.094606 30 H 7.395613 8.734241 9.297101 9.453187 10.795185 31 H 6.566952 7.755207 8.022239 8.747153 9.982342 32 H 4.770524 5.934882 6.116005 7.059881 8.272976 33 H 3.690340 4.647634 4.896990 5.623499 6.740795 34 H 2.981673 3.430960 3.200563 4.701116 5.588773 35 H 2.325425 2.489945 2.225134 3.785783 4.630487 36 C 2.751153 3.658455 3.973936 4.646097 5.786169 37 C 3.079617 4.182433 4.814304 4.855367 6.113025 38 C 4.417437 5.396012 5.980980 5.959230 7.134828 39 C 5.276002 6.073696 6.424876 6.761242 7.800828 40 C 5.093852 5.727697 5.823991 6.614459 7.549080 41 C 3.981383 4.591579 4.606722 5.629038 6.579622 42 H 4.315762 4.701244 4.435823 5.859158 6.664073 43 H 6.040694 6.546870 6.493544 7.463025 8.287291 44 H 6.314112 7.082606 7.438107 7.694815 8.694361 45 H 5.001380 6.024876 6.746267 6.403944 7.606282 46 H 2.728272 3.990499 4.841613 4.479999 5.839763 11 12 13 14 15 11 H 0.000000 12 H 1.795424 0.000000 13 H 1.795451 1.780104 0.000000 14 C 5.562356 5.728572 5.984905 0.000000 15 O 6.246148 6.653183 6.673657 1.227114 0.000000 16 O 5.857191 5.875702 6.503809 1.362613 2.284284 17 C 6.914960 7.113491 7.746578 2.351221 2.653100 18 H 7.227064 7.306318 8.160107 3.234935 3.715111 19 H 6.753822 7.226060 7.731779 2.631864 2.609821 20 H 7.800654 7.953863 8.491163 2.678475 2.683943 21 H 8.229552 7.791813 8.233884 3.309012 3.732510 22 C 8.539884 8.255299 8.242954 3.844206 3.817705 23 C 9.147362 8.776376 8.586562 5.009202 4.970906 24 C 10.089726 9.864042 9.498165 5.933712 5.641532 25 C 10.457087 10.436817 10.051393 5.928265 5.373836 26 C 9.941363 10.015224 9.769449 4.993977 4.337038 27 C 9.000982 8.961212 8.904246 3.861275 3.432682 28 H 8.773044 8.817266 8.891991 3.341039 2.852712 29 H 10.433714 10.653926 10.393594 5.391184 4.549648 30 H 11.302341 11.357397 10.868761 6.876232 6.218881 31 H 10.689935 10.405116 9.942436 6.883108 6.625857 32 H 9.069699 8.509175 8.353456 5.424698 5.593734 33 H 7.487860 6.593935 7.230226 4.087738 4.970973 34 H 6.538360 5.432688 5.794657 4.795264 5.694699 35 H 5.593912 4.832002 4.503903 4.794452 5.448520 36 C 6.533109 6.274307 5.696308 4.287761 4.474408 37 C 6.668214 6.752031 6.116318 3.767864 3.589371 38 C 7.616314 7.872072 7.018619 4.885479 4.426514 39 C 8.369958 8.514324 7.511893 6.154961 5.789844 40 C 8.264201 8.144176 7.173625 6.490466 6.378560 41 C 7.387437 7.056698 6.279602 5.693666 5.825624 42 H 7.570682 7.010155 6.297364 6.327094 6.619824 43 H 9.034990 8.855830 7.808989 7.562197 7.465522 44 H 9.207692 9.457965 8.358547 7.043028 6.552060 45 H 7.955782 8.407661 7.556143 4.957020 4.248367 46 H 6.286373 6.478378 6.023620 2.763652 2.508205 16 17 18 19 20 16 O 0.000000 17 C 1.432206 0.000000 18 H 2.014522 1.090782 0.000000 19 H 2.090220 1.093456 1.795330 0.000000 20 H 2.091812 1.094724 1.793574 1.778712 0.000000 21 H 3.326364 3.857071 4.321021 4.760816 3.362394 22 C 4.544820 5.157899 5.918608 5.774045 4.609002 23 C 5.816755 6.531422 7.293959 7.114980 6.014207 24 C 6.847812 7.420625 8.260869 7.888868 6.810001 25 C 6.855043 7.186785 8.088033 7.534101 6.470001 26 C 5.828183 5.978660 6.887287 6.294435 5.200985 27 C 4.578044 4.832391 5.690625 5.296847 4.101550 28 H 3.877010 3.897554 4.755666 4.349853 3.085799 29 H 6.181244 6.103035 7.027534 6.286853 5.263452 30 H 7.837843 8.098627 9.023009 8.371548 7.353813 31 H 7.825217 8.464285 9.296229 8.932764 7.880043 32 H 6.165847 7.039319 7.721345 7.690231 6.624993 33 H 4.001187 5.034259 5.260517 5.966263 4.978139 34 H 5.107639 6.426248 6.779409 7.152761 6.575413 35 H 5.575423 6.937634 7.527098 7.383405 7.157605 36 C 5.404705 6.537735 7.356285 6.871925 6.514122 37 C 5.048379 5.977982 6.921405 6.154993 5.880747 38 C 6.209564 6.977646 7.985623 7.032583 6.785595 39 C 7.455034 8.296980 9.278895 8.398024 8.094090 40 C 7.707407 8.715681 9.615728 8.942304 8.571866 41 C 6.805067 7.937491 8.752072 8.268039 7.876103 42 H 7.323751 8.540103 9.271639 8.947817 8.523260 43 H 8.762363 9.788883 10.676512 10.027838 9.635566 44 H 8.363029 9.115398 10.129805 9.148154 8.866281 45 H 6.288491 6.862492 7.920392 6.786344 6.620195 46 H 4.082597 4.942936 5.914398 5.078387 4.877001 21 22 23 24 25 21 H 0.000000 22 C 2.142823 0.000000 23 C 3.359616 1.409676 0.000000 24 C 4.504393 2.432328 1.390301 0.000000 25 C 4.772601 2.810734 2.416547 1.397609 0.000000 26 C 4.021292 2.433700 2.793356 2.419679 1.397755 27 C 2.667945 1.409974 2.423855 2.791874 2.416245 28 H 2.492229 2.160229 3.408204 3.878089 3.401057 29 H 4.720822 3.415629 3.879820 3.405584 2.158699 30 H 5.834235 3.897481 3.400446 2.157502 1.086757 31 H 5.440809 3.413873 2.146929 1.086224 2.157997 32 H 3.678919 2.157465 1.084964 2.151260 3.401027 33 H 2.285649 3.445718 4.085077 5.467034 6.206272 34 H 4.147366 4.350282 4.459384 5.763029 6.764829 35 H 5.240412 4.706050 4.595081 5.604346 6.542097 36 C 4.698182 3.417245 3.173916 3.879243 4.646752 37 C 4.635607 3.198055 3.235708 3.667131 4.013986 38 C 5.699931 3.962729 3.733580 3.634409 3.752080 39 C 6.653343 4.765952 4.131939 3.813968 4.176132 40 C 6.704300 4.918196 4.083026 4.012923 4.782056 41 C 5.831055 4.330547 3.639444 4.048742 4.995353 42 H 6.241674 4.927678 4.159050 4.686654 5.792184 43 H 7.634272 5.818884 4.829494 4.627602 5.460002 44 H 7.554051 5.587628 4.902979 4.315937 4.483861 45 H 6.001481 4.322725 4.292855 4.027237 3.751747 46 H 4.099804 3.022405 3.520056 4.082954 4.202975 26 27 28 29 30 26 C 0.000000 27 C 1.391096 0.000000 28 H 2.151166 1.086258 0.000000 29 H 1.086472 2.148443 2.473980 0.000000 30 H 2.157881 3.400599 4.298126 2.487928 0.000000 31 H 3.405128 3.878037 4.964274 4.304836 2.486691 32 H 3.878134 3.405901 4.303062 4.964603 4.297875 33 H 5.817936 4.541947 4.607196 6.688329 7.283605 34 H 6.704015 5.629408 5.937829 7.673761 7.770818 35 H 6.627793 5.813961 6.233314 7.548560 7.419593 36 C 4.818320 4.288647 4.881525 5.702019 5.448912 37 C 3.982983 3.610777 4.124902 4.705908 4.759832 38 C 3.972480 4.084695 4.708460 4.547344 4.209847 39 C 4.794732 5.070609 5.846570 5.428860 4.435591 40 C 5.506251 5.575072 6.405872 6.309564 5.160171 41 C 5.518182 5.241901 5.993378 6.428617 5.622849 42 H 6.367254 6.004162 6.757136 7.332725 6.433942 43 H 6.344837 6.509875 7.393037 7.143290 5.702364 44 H 5.210787 5.725062 6.511946 5.704708 4.481508 45 H 3.775308 4.078770 4.575170 4.099894 4.070508 46 H 3.798173 3.206559 3.454972 4.404632 5.023104 31 32 33 34 35 31 H 0.000000 32 H 2.474437 0.000000 33 H 6.138881 3.766021 0.000000 34 H 6.167760 3.794246 2.272958 0.000000 35 H 5.896359 4.073673 4.074242 2.204856 0.000000 36 C 4.246699 3.050909 4.491790 3.506788 2.126960 37 C 4.231076 3.566793 5.055429 4.575924 3.355539 38 C 4.020507 4.195392 6.334850 5.848009 4.475584 39 C 3.810028 4.378700 7.044488 6.254905 4.720391 40 C 3.818720 3.969949 6.660188 5.527223 3.942457 41 C 4.046356 3.305249 5.460978 4.157072 2.590678 42 H 4.557749 3.553306 5.488116 3.862337 2.384989 43 H 4.191604 4.599365 7.470707 6.196090 4.617908 44 H 4.176915 5.220260 8.076192 7.329193 5.776869 45 H 4.513284 4.943002 6.947470 6.703006 5.418778 46 H 4.842173 3.991504 4.775435 4.663087 3.742028 36 37 38 39 40 36 C 0.000000 37 C 1.400361 0.000000 38 C 2.428906 1.396028 0.000000 39 C 2.822779 2.426219 1.394199 0.000000 40 C 2.442294 2.791416 2.407027 1.395726 0.000000 41 C 1.407282 2.407008 2.772475 2.414883 1.393729 42 H 2.158144 3.393459 3.859994 3.396924 2.148132 43 H 3.421292 3.878433 3.397216 2.159817 1.087100 44 H 3.909716 3.411148 2.158345 1.086951 2.159348 45 H 3.404865 2.144906 1.086491 2.155718 3.395517 46 H 2.165744 1.083160 2.137112 3.394512 3.874109 41 42 43 44 45 41 C 0.000000 42 H 1.087633 0.000000 43 H 2.150486 2.466170 0.000000 44 H 3.402331 4.296414 2.494882 0.000000 45 H 3.858866 4.946351 4.301650 2.490195 0.000000 46 H 3.401065 4.305596 4.961163 4.287417 2.440568 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.611886 1.373973 1.080919 2 6 0 -0.522248 0.575393 2.254644 3 6 0 -0.038549 -0.740440 2.443632 4 6 0 0.832371 -1.513021 1.716930 5 6 0 -1.642979 -0.821555 -0.231339 6 6 0 -1.914195 0.340431 0.165924 7 6 0 -3.160917 1.149025 0.191193 8 8 0 -3.411817 2.040563 0.977640 9 8 0 -4.012432 0.746689 -0.772578 10 6 0 -5.265869 1.451253 -0.811378 11 1 0 -5.816267 1.015018 -1.645312 12 1 0 -5.813349 1.314302 0.124990 13 1 0 -5.101941 2.519660 -0.974911 14 6 0 -1.286180 -2.085519 -0.748218 15 8 0 -0.498597 -2.261565 -1.672626 16 8 0 -1.938061 -3.096132 -0.107572 17 6 0 -1.647914 -4.404755 -0.612087 18 1 0 -2.281798 -5.079807 -0.035631 19 1 0 -1.882058 -4.474521 -1.677899 20 1 0 -0.592738 -4.657262 -0.466257 21 1 0 0.707160 -2.589351 1.844523 22 6 0 2.022573 -1.143187 0.967033 23 6 0 2.783269 -0.004439 1.301367 24 6 0 3.980671 0.264002 0.647836 25 6 0 4.436965 -0.588857 -0.360993 26 6 0 3.694371 -1.722238 -0.704099 27 6 0 2.508013 -2.007198 -0.035892 28 1 0 1.927963 -2.884351 -0.308108 29 1 0 4.045508 -2.388336 -1.487322 30 1 0 5.373245 -0.376805 -0.870360 31 1 0 4.559610 1.140691 0.923752 32 1 0 2.437353 0.647517 2.096630 33 1 0 -0.595921 -1.291723 3.201849 34 1 0 -1.235746 0.881604 3.018504 35 1 0 -1.219225 2.252711 1.291893 36 6 0 0.445434 1.751496 0.066474 37 6 0 0.826564 1.018248 -1.064055 38 6 0 1.776741 1.525066 -1.952420 39 6 0 2.367418 2.768799 -1.733290 40 6 0 1.993277 3.513882 -0.613950 41 6 0 1.034108 3.014207 0.265140 42 1 0 0.734308 3.610525 1.123901 43 1 0 2.434688 4.490281 -0.430683 44 1 0 3.103923 3.158372 -2.431328 45 1 0 2.051489 0.935725 -2.822853 46 1 0 0.384813 0.051910 -1.274488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2711359 0.1825990 0.1372025 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2306.6407960133 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.81D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001115 0.001082 -0.000401 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12320035 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.001461006 -0.000902844 0.000450083 2 6 -0.000452363 0.000236851 0.000635786 3 6 -0.003952301 -0.002812919 -0.001494404 4 6 0.003310494 0.002716251 0.000571953 5 6 0.005491026 -0.000987061 -0.000576884 6 6 -0.007186380 0.002043577 -0.001037071 7 6 0.000515159 -0.001064493 -0.001224322 8 8 -0.000551501 -0.000109161 0.000004946 9 8 0.000204764 -0.000083505 0.000027846 10 6 -0.000157987 0.000261916 0.000295129 11 1 0.000130501 0.000151143 0.000155104 12 1 0.000009307 0.000008635 0.000058668 13 1 0.000010985 0.000075638 0.000018806 14 6 -0.001540095 0.000290785 0.000631887 15 8 0.001270909 -0.000219117 -0.000254761 16 8 0.000817326 0.000400051 0.000249810 17 6 0.000177603 -0.000679283 0.000506194 18 1 0.000525805 -0.000031994 0.000177375 19 1 0.000058971 0.000008820 0.000093603 20 1 0.000139036 -0.000081062 0.000037085 21 1 -0.000086625 0.000296740 -0.000031451 22 6 0.000840574 -0.000080801 0.000073370 23 6 -0.000119519 0.000210652 0.000220056 24 6 -0.000067107 -0.000064114 0.000048646 25 6 0.000157427 -0.000047610 0.000178948 26 6 0.000058547 0.000202189 0.000006327 27 6 0.000192620 0.000191311 -0.000057028 28 1 -0.000054244 0.000152182 0.000013570 29 1 0.000040228 0.000050614 -0.000012146 30 1 0.000029860 -0.000016328 -0.000029564 31 1 0.000012673 -0.000025459 -0.000002184 32 1 0.000009245 0.000003574 0.000074012 33 1 -0.000644609 -0.000333564 0.000241478 34 1 -0.000113138 0.000091170 -0.000274400 35 1 -0.000116703 0.000242384 0.000540227 36 6 -0.000349689 0.000381899 -0.000289735 37 6 0.000025530 -0.000177012 -0.000101870 38 6 -0.000010396 -0.000197929 -0.000168290 39 6 -0.000018464 -0.000002355 -0.000023572 40 6 -0.000064800 -0.000012515 0.000177696 41 6 0.000120783 -0.000197822 -0.000075360 42 1 -0.000119948 -0.000043490 0.000025850 43 1 -0.000012612 -0.000007644 -0.000005545 44 1 -0.000026008 0.000011368 -0.000003168 45 1 0.000007984 -0.000012034 0.000082359 46 1 0.000026126 0.000162363 0.000064943 ------------------------------------------------------------------- Cartesian Forces: Max 0.007186380 RMS 0.001040850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006628836 RMS 0.000676586 Search for a saddle point. Step number 65 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 45 58 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.01505 -0.00031 0.00260 0.00509 0.00812 Eigenvalues --- 0.01080 0.01199 0.01296 0.01444 0.01697 Eigenvalues --- 0.01756 0.01830 0.01920 0.01979 0.02063 Eigenvalues --- 0.02101 0.02120 0.02135 0.02139 0.02148 Eigenvalues --- 0.02151 0.02154 0.02157 0.02161 0.02166 Eigenvalues --- 0.02169 0.02201 0.02248 0.02299 0.02388 Eigenvalues --- 0.02469 0.02569 0.03010 0.04086 0.04558 Eigenvalues --- 0.04802 0.05682 0.06042 0.06620 0.06808 Eigenvalues --- 0.07208 0.07912 0.08398 0.09728 0.10166 Eigenvalues --- 0.10174 0.10636 0.10644 0.14005 0.15601 Eigenvalues --- 0.15959 0.15995 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16012 0.16019 0.16025 0.16027 0.16064 Eigenvalues --- 0.16076 0.16139 0.18581 0.20844 0.22001 Eigenvalues --- 0.22010 0.22030 0.22036 0.22397 0.23529 Eigenvalues --- 0.23817 0.24791 0.24972 0.25048 0.25153 Eigenvalues --- 0.25274 0.26018 0.28864 0.29919 0.31657 Eigenvalues --- 0.32417 0.33153 0.34420 0.34433 0.34443 Eigenvalues --- 0.34453 0.34459 0.34484 0.34756 0.34761 Eigenvalues --- 0.34778 0.34780 0.34891 0.35127 0.35150 Eigenvalues --- 0.35154 0.35175 0.35180 0.35183 0.35188 Eigenvalues --- 0.35216 0.35469 0.36058 0.36478 0.37908 Eigenvalues --- 0.38701 0.39873 0.40131 0.41608 0.41770 Eigenvalues --- 0.42034 0.42185 0.45094 0.45345 0.45734 Eigenvalues --- 0.45939 0.46396 0.46417 0.46470 0.46742 Eigenvalues --- 0.47841 0.54788 0.55255 0.62245 0.65529 Eigenvalues --- 0.96870 0.97844 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D5 D14 1 0.64985 0.39314 -0.23825 0.22541 -0.21019 D6 D52 A24 D25 D51 1 0.17776 -0.14072 0.13952 -0.12871 -0.11367 RFO step: Lambda0=9.557370902D-05 Lambda=-5.82784590D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02877996 RMS(Int)= 0.02347058 Iteration 2 RMS(Cart)= 0.01000225 RMS(Int)= 0.00066908 Iteration 3 RMS(Cart)= 0.00119258 RMS(Int)= 0.00049598 Iteration 4 RMS(Cart)= 0.00000165 RMS(Int)= 0.00049598 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68806 -0.00027 0.00000 -0.00660 -0.00615 2.68191 R2 3.58622 -0.00058 0.00000 0.01246 0.01276 3.59898 R3 2.05759 -0.00024 0.00000 -0.00064 -0.00064 2.05696 R4 2.85939 -0.00011 0.00000 -0.00310 -0.00310 2.85629 R5 2.67321 -0.00040 0.00000 -0.00013 0.00055 2.67376 R6 2.05826 -0.00001 0.00000 -0.00010 -0.00010 2.05816 R7 2.59346 0.00559 0.00000 0.00889 0.00950 2.60296 R8 2.06099 0.00050 0.00000 0.00169 0.00169 2.06268 R9 6.09455 0.00072 0.00000 0.14861 0.14789 6.24244 R10 2.06183 -0.00022 0.00000 -0.00130 -0.00130 2.06053 R11 2.74869 0.00072 0.00000 0.00222 0.00222 2.75091 R12 2.37654 0.00663 0.00000 0.01271 0.01220 2.38874 R13 2.66718 0.00184 0.00000 0.00568 0.00568 2.67286 R14 2.80850 0.00075 0.00000 0.00234 0.00234 2.81084 R15 2.29607 0.00056 0.00000 0.00085 0.00085 2.29692 R16 2.54644 -0.00044 0.00000 -0.00090 -0.00090 2.54554 R17 2.71820 -0.00063 0.00000 -0.00236 -0.00236 2.71584 R18 2.06031 -0.00006 0.00000 -0.00016 -0.00016 2.06015 R19 2.06601 0.00002 0.00000 0.00004 0.00004 2.06605 R20 2.06587 0.00002 0.00000 0.00015 0.00015 2.06601 R21 2.31891 0.00078 0.00000 0.00109 0.00109 2.32000 R22 2.57497 0.00124 0.00000 0.00251 0.00251 2.57747 R23 2.70648 0.00116 0.00000 0.00238 0.00238 2.70886 R24 2.06128 0.00014 0.00000 0.00047 0.00047 2.06175 R25 2.06633 -0.00003 0.00000 0.00014 0.00014 2.06647 R26 2.06873 -0.00001 0.00000 -0.00003 -0.00003 2.06870 R27 2.66390 0.00017 0.00000 0.00064 0.00064 2.66454 R28 2.66446 0.00042 0.00000 0.00128 0.00128 2.66574 R29 2.62729 -0.00001 0.00000 0.00025 0.00025 2.62754 R30 2.05029 -0.00000 0.00000 0.00004 0.00004 2.05032 R31 2.64110 0.00011 0.00000 0.00012 0.00012 2.64122 R32 2.05267 -0.00003 0.00000 -0.00006 -0.00006 2.05260 R33 2.64137 -0.00017 0.00000 -0.00016 -0.00016 2.64121 R34 2.05367 -0.00000 0.00000 -0.00004 -0.00004 2.05363 R35 2.62879 0.00014 0.00000 0.00027 0.00027 2.62906 R36 2.05313 0.00005 0.00000 0.00016 0.00016 2.05329 R37 2.05273 -0.00015 0.00000 0.00010 0.00010 2.05283 R38 2.64630 -0.00005 0.00000 0.00026 0.00026 2.64656 R39 2.65938 -0.00022 0.00000 -0.00052 -0.00052 2.65886 R40 2.63811 -0.00011 0.00000 -0.00067 -0.00067 2.63744 R41 2.04688 -0.00007 0.00000 0.00003 0.00003 2.04691 R42 2.63465 0.00011 0.00000 0.00065 0.00065 2.63531 R43 2.05317 -0.00001 0.00000 -0.00008 -0.00008 2.05309 R44 2.63754 0.00003 0.00000 0.00017 0.00017 2.63770 R45 2.05404 0.00000 0.00000 -0.00001 -0.00001 2.05403 R46 2.63377 -0.00014 0.00000 -0.00034 -0.00034 2.63343 R47 2.05432 0.00001 0.00000 -0.00001 -0.00001 2.05431 R48 2.05533 0.00013 0.00000 0.00056 0.00056 2.05589 A1 1.70654 0.00004 0.00000 0.00490 0.00507 1.71161 A2 1.90535 -0.00039 0.00000 -0.00634 -0.00607 1.89929 A3 2.27737 0.00059 0.00000 0.00846 0.00812 2.28550 A4 1.72154 0.00026 0.00000 0.00007 -0.00005 1.72149 A5 1.86728 -0.00018 0.00000 -0.00751 -0.00746 1.85981 A6 1.89474 -0.00030 0.00000 -0.00112 -0.00111 1.89363 A7 2.28365 0.00024 0.00000 0.00443 0.00447 2.28812 A8 1.96012 -0.00040 0.00000 -0.00373 -0.00383 1.95629 A9 1.97339 0.00016 0.00000 0.00084 0.00088 1.97427 A10 2.30485 0.00026 0.00000 0.00458 0.00481 2.30966 A11 1.96960 -0.00061 0.00000 -0.00264 -0.00297 1.96663 A12 1.99093 0.00040 0.00000 0.00288 0.00263 1.99357 A13 1.27877 -0.00020 0.00000 -0.02509 -0.02552 1.25325 A14 2.00489 -0.00004 0.00000 -0.00747 -0.00734 1.99755 A15 2.27723 0.00065 0.00000 0.01337 0.01335 2.29058 A16 1.76610 -0.00031 0.00000 0.01190 0.01209 1.77819 A17 1.83598 0.00087 0.00000 0.00582 0.00614 1.84212 A18 1.98780 -0.00066 0.00000 -0.00415 -0.00430 1.98350 A19 1.74447 -0.00036 0.00000 -0.02098 -0.01912 1.72535 A20 1.40524 0.00027 0.00000 -0.00640 -0.00031 1.40493 A21 3.07288 0.00086 0.00000 0.02420 0.02130 3.09418 A22 2.10309 0.00002 0.00000 0.00353 0.00201 2.10510 A23 1.84539 0.00139 0.00000 0.00509 0.00582 1.85121 A24 2.33088 -0.00142 0.00000 -0.00724 -0.00657 2.32430 A25 2.19376 0.00035 0.00000 0.00098 0.00098 2.19474 A26 1.93423 -0.00059 0.00000 -0.00328 -0.00328 1.93095 A27 2.15500 0.00024 0.00000 0.00229 0.00229 2.15728 A28 2.00832 -0.00060 0.00000 -0.00332 -0.00332 2.00499 A29 1.83854 -0.00036 0.00000 -0.00303 -0.00303 1.83551 A30 1.93041 -0.00000 0.00000 0.00043 0.00043 1.93084 A31 1.93058 -0.00004 0.00000 -0.00036 -0.00036 1.93022 A32 1.93070 0.00014 0.00000 0.00111 0.00111 1.93181 A33 1.93084 0.00015 0.00000 0.00089 0.00089 1.93174 A34 1.90248 0.00010 0.00000 0.00087 0.00087 1.90335 A35 2.17317 0.00038 0.00000 0.00189 0.00189 2.17507 A36 1.95096 0.00116 0.00000 0.00552 0.00552 1.95648 A37 2.15895 -0.00155 0.00000 -0.00746 -0.00747 2.15148 A38 1.99889 0.00148 0.00000 0.00506 0.00506 2.00395 A39 1.83545 0.00079 0.00000 0.00561 0.00560 1.84105 A40 1.93722 -0.00002 0.00000 -0.00019 -0.00019 1.93702 A41 1.93810 0.00008 0.00000 0.00026 0.00026 1.93836 A42 1.92964 -0.00030 0.00000 -0.00203 -0.00203 1.92761 A43 1.92515 -0.00034 0.00000 -0.00150 -0.00151 1.92365 A44 1.89813 -0.00019 0.00000 -0.00199 -0.00200 1.89614 A45 2.12313 -0.00030 0.00000 -0.00134 -0.00134 2.12179 A46 2.08591 0.00053 0.00000 0.00223 0.00223 2.08814 A47 2.06909 -0.00025 0.00000 -0.00095 -0.00095 2.06814 A48 2.10510 0.00004 0.00000 -0.00004 -0.00004 2.10506 A49 2.07969 -0.00003 0.00000 -0.00018 -0.00018 2.07951 A50 2.09800 -0.00001 0.00000 0.00023 0.00023 2.09823 A51 2.09748 0.00010 0.00000 0.00047 0.00047 2.09795 A52 2.08917 -0.00006 0.00000 -0.00019 -0.00019 2.08898 A53 2.09654 -0.00004 0.00000 -0.00028 -0.00028 2.09626 A54 2.09271 0.00003 0.00000 0.00020 0.00020 2.09291 A55 2.09500 0.00002 0.00000 0.00022 0.00022 2.09523 A56 2.09541 -0.00005 0.00000 -0.00041 -0.00041 2.09500 A57 2.09587 -0.00006 0.00000 -0.00063 -0.00063 2.09524 A58 2.09714 -0.00001 0.00000 -0.00018 -0.00018 2.09696 A59 2.09014 0.00007 0.00000 0.00081 0.00081 2.09095 A60 2.10571 0.00014 0.00000 0.00097 0.00097 2.10668 A61 2.08200 -0.00000 0.00000 -0.00051 -0.00051 2.08149 A62 2.09490 -0.00013 0.00000 -0.00040 -0.00040 2.09450 A63 2.21528 0.00029 0.00000 0.00035 0.00035 2.21563 A64 2.00592 -0.00049 0.00000 -0.00158 -0.00158 2.00434 A65 2.06002 0.00020 0.00000 0.00141 0.00141 2.06143 A66 2.10468 -0.00014 0.00000 -0.00103 -0.00104 2.10365 A67 2.10945 0.00017 0.00000 0.00129 0.00129 2.11074 A68 2.06900 -0.00003 0.00000 -0.00031 -0.00032 2.06868 A69 2.10855 -0.00000 0.00000 -0.00008 -0.00008 2.10847 A70 2.07716 -0.00004 0.00000 -0.00043 -0.00043 2.07673 A71 2.09748 0.00005 0.00000 0.00051 0.00051 2.09799 A72 2.08139 0.00002 0.00000 0.00067 0.00067 2.08207 A73 2.10118 0.00002 0.00000 -0.00012 -0.00012 2.10106 A74 2.10057 -0.00004 0.00000 -0.00055 -0.00055 2.10001 A75 2.09317 -0.00006 0.00000 -0.00058 -0.00058 2.09259 A76 2.10114 0.00004 0.00000 0.00034 0.00034 2.10147 A77 2.08877 0.00002 0.00000 0.00021 0.00021 2.08897 A78 2.11826 -0.00002 0.00000 -0.00042 -0.00042 2.11784 A79 2.08072 -0.00001 0.00000 0.00016 0.00016 2.08088 A80 2.08421 0.00003 0.00000 0.00026 0.00026 2.08447 D1 1.16478 -0.00012 0.00000 0.01523 0.01536 1.18014 D2 -1.56026 -0.00011 0.00000 0.01079 0.01095 -1.54932 D3 2.94505 0.00009 0.00000 0.01583 0.01594 2.96099 D4 0.22001 0.00010 0.00000 0.01139 0.01152 0.23153 D5 -0.93456 -0.00028 0.00000 0.01547 0.01553 -0.91902 D6 2.62359 -0.00027 0.00000 0.01104 0.01112 2.63470 D7 -1.16074 -0.00001 0.00000 -0.01005 -0.00960 -1.17034 D8 1.89919 -0.00025 0.00000 0.00434 0.00481 1.90400 D9 -3.09547 0.00034 0.00000 -0.00457 -0.00441 -3.09988 D10 -0.03554 0.00010 0.00000 0.00982 0.01000 -0.02554 D11 1.22382 0.00061 0.00000 -0.00120 -0.00103 1.22279 D12 -1.99943 0.00037 0.00000 0.01319 0.01338 -1.98606 D13 1.51317 0.00028 0.00000 -0.04108 -0.04109 1.47208 D14 -1.69760 0.00020 0.00000 -0.03783 -0.03783 -1.73543 D15 -0.52082 -0.00003 0.00000 -0.04673 -0.04677 -0.56758 D16 2.55160 -0.00010 0.00000 -0.04347 -0.04351 2.50809 D17 -2.36315 -0.00012 0.00000 -0.04309 -0.04304 -2.40620 D18 0.70926 -0.00020 0.00000 -0.03983 -0.03979 0.66947 D19 0.39237 0.00019 0.00000 0.02863 0.02879 0.42116 D20 -2.53123 -0.00013 0.00000 -0.00066 -0.00039 -2.53163 D21 3.11495 0.00007 0.00000 0.03225 0.03238 -3.13585 D22 0.19135 -0.00024 0.00000 0.00296 0.00320 0.19455 D23 -1.05657 -0.00058 0.00000 -0.02027 -0.01982 -1.07639 D24 -2.71147 -0.00015 0.00000 -0.02468 -0.02448 -2.73595 D25 0.61765 0.00028 0.00000 -0.03613 -0.03609 0.58155 D26 1.86497 -0.00036 0.00000 0.00877 0.00918 1.87415 D27 0.21007 0.00007 0.00000 0.00436 0.00451 0.21458 D28 -2.74400 0.00050 0.00000 -0.00708 -0.00710 -2.75110 D29 0.60745 -0.00050 0.00000 0.00471 0.00421 0.61166 D30 -2.60337 0.00036 0.00000 0.02622 0.02680 -2.57658 D31 2.57695 -0.00049 0.00000 -0.00822 -0.00892 2.56803 D32 -0.63388 0.00038 0.00000 0.01329 0.01367 -0.62021 D33 -1.63302 -0.00102 0.00000 -0.00563 -0.00616 -1.63918 D34 1.43934 -0.00015 0.00000 0.01588 0.01642 1.45576 D35 0.46618 -0.00006 0.00000 0.01794 0.01819 0.48437 D36 -2.78493 -0.00032 0.00000 0.01724 0.01749 -2.76744 D37 1.87585 0.00048 0.00000 -0.00863 -0.00892 1.86693 D38 -1.37526 0.00023 0.00000 -0.00933 -0.00962 -1.38488 D39 -2.48936 0.00031 0.00000 0.00689 0.00694 -2.48242 D40 0.54272 0.00005 0.00000 0.00619 0.00623 0.54895 D41 0.37757 -0.00026 0.00000 0.00163 0.00169 0.37925 D42 -2.65548 -0.00013 0.00000 -0.01844 -0.01819 -2.67367 D43 -1.30564 -0.00044 0.00000 0.35870 0.35870 -0.94694 D44 1.94450 -0.00031 0.00000 0.33863 0.33883 2.28332 D45 -1.60166 -0.00055 0.00000 -0.02562 -0.02559 -1.62725 D46 1.55475 -0.00031 0.00000 -0.02215 -0.02211 1.53264 D47 0.09324 -0.00054 0.00000 -0.38682 -0.38685 -0.29362 D48 -3.03353 -0.00030 0.00000 -0.38335 -0.38338 2.86627 D49 -0.37221 0.00005 0.00000 0.01705 0.01718 -0.35503 D50 2.79024 0.00016 0.00000 0.01746 0.01760 2.80784 D51 2.67225 -0.00010 0.00000 0.03505 0.03492 2.70717 D52 -0.44848 0.00001 0.00000 0.03547 0.03533 -0.41314 D53 3.11857 -0.00005 0.00000 0.00251 0.00251 3.12108 D54 -0.00271 0.00006 0.00000 0.00293 0.00293 0.00022 D55 3.12752 0.00000 0.00000 0.00569 0.00569 3.13321 D56 -1.06900 -0.00005 0.00000 0.00546 0.00546 -1.06354 D57 1.04060 0.00005 0.00000 0.00660 0.00660 1.04719 D58 3.11181 -0.00008 0.00000 -0.00270 -0.00270 3.10911 D59 -0.01511 0.00014 0.00000 0.00064 0.00063 -0.01447 D60 -3.08951 0.00003 0.00000 -0.01105 -0.01105 -3.10056 D61 -1.00234 0.00013 0.00000 -0.01024 -0.01024 -1.01257 D62 1.11139 -0.00008 0.00000 -0.01272 -0.01272 1.09867 D63 3.04149 -0.00020 0.00000 -0.00187 -0.00187 3.03962 D64 -0.06982 -0.00012 0.00000 -0.00217 -0.00217 -0.07199 D65 0.00839 0.00000 0.00000 -0.00137 -0.00137 0.00702 D66 -3.10292 0.00009 0.00000 -0.00167 -0.00167 -3.10459 D67 -3.06419 0.00024 0.00000 0.00206 0.00206 -3.06213 D68 0.11383 0.00017 0.00000 0.00003 0.00003 0.11385 D69 -0.02872 -0.00001 0.00000 0.00135 0.00135 -0.02737 D70 -3.13389 -0.00008 0.00000 -0.00069 -0.00069 -3.13458 D71 0.01159 -0.00001 0.00000 0.00012 0.00012 0.01171 D72 -3.13161 0.00002 0.00000 0.00058 0.00058 -3.13103 D73 3.12259 -0.00009 0.00000 0.00041 0.00041 3.12300 D74 -0.02062 -0.00007 0.00000 0.00087 0.00088 -0.01974 D75 -0.01165 0.00002 0.00000 0.00117 0.00117 -0.01048 D76 3.14155 -0.00000 0.00000 0.00016 0.00016 -3.14148 D77 3.13156 -0.00001 0.00000 0.00070 0.00070 3.13227 D78 0.00157 -0.00003 0.00000 -0.00030 -0.00030 0.00127 D79 -0.00860 -0.00002 0.00000 -0.00118 -0.00118 -0.00978 D80 -3.14100 0.00001 0.00000 -0.00115 -0.00115 3.14103 D81 3.12139 -0.00000 0.00000 -0.00017 -0.00017 3.12122 D82 -0.01101 0.00003 0.00000 -0.00014 -0.00014 -0.01115 D83 0.02902 0.00002 0.00000 -0.00008 -0.00008 0.02894 D84 3.13393 0.00009 0.00000 0.00196 0.00196 3.13589 D85 -3.12173 -0.00001 0.00000 -0.00012 -0.00012 -3.12185 D86 -0.01682 0.00006 0.00000 0.00193 0.00193 -0.01490 D87 3.08551 -0.00012 0.00000 0.00010 0.00010 3.08561 D88 -0.04505 -0.00014 0.00000 0.00620 0.00620 -0.03884 D89 0.01499 -0.00002 0.00000 -0.00314 -0.00314 0.01185 D90 -3.11557 -0.00003 0.00000 0.00296 0.00296 -3.11261 D91 -3.10631 0.00003 0.00000 -0.00357 -0.00357 -3.10988 D92 0.03699 0.00005 0.00000 -0.00343 -0.00343 0.03357 D93 -0.02736 -0.00003 0.00000 -0.00066 -0.00066 -0.02801 D94 3.11594 -0.00002 0.00000 -0.00051 -0.00051 3.11544 D95 0.00163 0.00004 0.00000 0.00443 0.00443 0.00606 D96 -3.13868 -0.00003 0.00000 0.00247 0.00247 -3.13621 D97 3.13244 0.00006 0.00000 -0.00152 -0.00152 3.13093 D98 -0.00787 -0.00001 0.00000 -0.00348 -0.00348 -0.01135 D99 -0.00655 -0.00002 0.00000 -0.00181 -0.00181 -0.00836 D100 -3.13781 -0.00003 0.00000 -0.00228 -0.00228 -3.14009 D101 3.13374 0.00005 0.00000 0.00018 0.00018 3.13392 D102 0.00249 0.00004 0.00000 -0.00029 -0.00029 0.00220 D103 -0.00557 -0.00004 0.00000 -0.00197 -0.00197 -0.00754 D104 -3.13077 0.00001 0.00000 0.00072 0.00072 -3.13005 D105 3.12569 -0.00002 0.00000 -0.00150 -0.00150 3.12419 D106 0.00049 0.00002 0.00000 0.00120 0.00120 0.00169 D107 0.02293 0.00006 0.00000 0.00321 0.00321 0.02613 D108 -3.12038 0.00004 0.00000 0.00306 0.00306 -3.11732 D109 -3.13494 0.00002 0.00000 0.00053 0.00053 -3.13441 D110 0.00494 -0.00000 0.00000 0.00038 0.00038 0.00532 Item Value Threshold Converged? Maximum Force 0.006629 0.000450 NO RMS Force 0.000677 0.000300 NO Maximum Displacement 0.142286 0.001800 NO RMS Displacement 0.037597 0.001200 NO Predicted change in Energy=-4.201467D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.340631 -0.190953 -0.307854 2 6 0 0.227521 -0.622282 1.039480 3 6 0 1.181496 -0.672586 2.083187 4 6 0 2.346581 0.026464 2.309489 5 6 0 2.684203 -1.654518 -0.514067 6 6 0 1.494934 -1.570277 -0.934076 7 6 0 0.667576 -2.426144 -1.825946 8 8 0 -0.546433 -2.485873 -1.826771 9 8 0 1.450875 -3.164823 -2.635465 10 6 0 0.742705 -4.048160 -3.520696 11 1 0 1.516681 -4.553225 -4.098942 12 1 0 0.151885 -4.771173 -2.951923 13 1 0 0.077421 -3.481823 -4.177914 14 6 0 4.024250 -1.684968 -0.062494 15 8 0 4.885024 -0.868025 -0.376972 16 8 0 4.266158 -2.749627 0.755010 17 6 0 5.619705 -2.860670 1.213706 18 1 0 5.650967 -3.773265 1.810817 19 1 0 6.313953 -2.931126 0.371767 20 1 0 5.899397 -1.997806 1.826592 21 1 0 3.058851 -0.481922 2.959995 22 6 0 2.719581 1.397786 1.994115 23 6 0 1.754725 2.421291 1.896011 24 6 0 2.141930 3.744222 1.713700 25 6 0 3.496617 4.072640 1.611427 26 6 0 4.465910 3.070064 1.705190 27 6 0 4.083462 1.748465 1.911732 28 1 0 4.837121 0.969031 1.979196 29 1 0 5.520081 3.321075 1.625690 30 1 0 3.796416 5.107459 1.469070 31 1 0 1.386421 4.522008 1.649960 32 1 0 0.704123 2.168161 1.992716 33 1 0 1.038214 -1.529936 2.743371 34 1 0 -0.594603 -1.323198 1.177455 35 1 0 -0.561918 -0.476754 -0.845016 36 6 0 0.857961 1.102771 -0.893713 37 6 0 2.191797 1.427206 -1.171248 38 6 0 2.514601 2.642467 -1.776926 39 6 0 1.519423 3.560379 -2.111310 40 6 0 0.185388 3.249285 -1.843233 41 6 0 -0.138470 2.027826 -1.255751 42 1 0 -1.182400 1.783586 -1.070974 43 1 0 -0.605802 3.946913 -2.106123 44 1 0 1.778482 4.504206 -2.584104 45 1 0 3.557089 2.866320 -1.985438 46 1 0 2.993140 0.737273 -0.936483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419206 0.000000 3 C 2.579942 1.414894 0.000000 4 C 3.304783 2.554253 1.377427 0.000000 5 C 2.770718 3.084527 3.157221 3.303356 0.000000 6 C 1.904496 2.529813 3.163537 3.714243 1.264067 7 C 2.721686 3.414415 4.315136 5.092756 2.526503 8 O 2.891478 3.505335 4.643439 5.638263 3.584878 9 O 3.936282 4.633177 5.343172 5.953081 2.881396 10 C 5.036076 5.726889 6.556717 7.291504 4.305665 11 H 5.897869 6.596789 7.306875 7.920244 4.755726 12 H 5.291989 5.757631 6.573496 7.450938 4.697799 13 H 5.086892 5.951530 6.950697 7.716448 4.853672 14 C 3.982629 4.093751 3.702717 3.371925 1.414416 15 O 4.595075 4.874326 4.450471 3.802746 2.341149 16 O 4.804816 4.573523 3.948834 3.715894 2.304865 17 C 6.108286 5.840923 5.024083 4.499958 3.613471 18 H 6.746955 6.319607 5.446519 5.060196 4.323871 19 H 6.606891 6.543795 5.862770 5.314334 3.948356 20 H 6.222577 5.889125 4.907203 4.117446 3.991742 21 H 4.260542 3.424107 2.080770 1.090387 3.685708 22 C 3.671861 3.346994 2.580713 1.455718 3.950797 23 C 3.698717 3.511315 3.152095 2.501291 4.825415 24 C 4.776710 4.815172 4.535101 3.770751 5.865441 25 C 5.641109 5.749470 5.300897 4.263967 6.162636 26 C 5.630676 5.660436 4.993765 3.757690 5.515547 27 C 4.764104 4.609723 3.783159 2.477954 4.407121 28 H 5.176349 4.966262 4.008655 2.683341 4.211227 29 H 6.549782 6.626077 5.914554 4.625273 6.113697 30 H 6.570622 6.763984 6.373685 5.350218 7.134016 31 H 5.209483 5.308432 5.216655 4.644007 6.672086 32 H 3.315143 2.987036 2.881998 2.717514 4.981722 33 H 3.404331 2.093873 1.091523 2.079053 3.651808 34 H 2.088728 1.089132 2.097182 3.428360 3.704266 35 H 1.088494 2.048345 3.413534 4.320127 3.468999 36 C 1.511484 2.666552 3.481164 3.692550 3.328954 37 C 2.605898 3.598069 4.002647 3.755205 3.189260 38 C 3.861682 4.880724 5.259964 4.854945 4.481926 39 C 4.326026 5.393620 5.968751 5.719809 5.577011 40 C 3.770507 4.827094 5.638269 5.683522 5.661982 41 C 2.459883 3.524926 4.492554 4.784544 4.698642 42 H 2.607830 3.497155 4.644299 5.193141 5.203972 43 H 4.609928 5.609526 6.487258 6.601827 6.688408 44 H 5.412324 6.466585 6.995654 6.657339 6.560128 45 H 4.744135 5.692671 5.892453 5.289283 4.833720 46 H 2.879684 3.660801 3.793173 3.385206 2.448376 6 7 8 9 10 6 C 0.000000 7 C 1.487435 0.000000 8 O 2.408817 1.215477 0.000000 9 O 2.332218 1.347044 2.259248 0.000000 10 C 3.660103 2.347075 2.640455 1.437158 0.000000 11 H 4.349118 3.226758 3.700425 2.018355 1.090182 12 H 4.015125 2.651966 2.641252 2.089948 1.093307 13 H 4.023163 2.644711 2.628495 2.089501 1.093287 14 C 2.677732 3.863466 4.964400 3.928410 5.320937 15 O 3.506598 4.723783 5.849793 4.708444 6.095495 16 O 3.453051 4.440244 5.467741 4.426457 5.690568 17 C 4.826159 5.826824 6.885218 5.682232 6.899986 18 H 5.446118 6.314663 7.300493 6.146575 7.252008 19 H 5.174947 6.080010 7.217805 5.722550 6.887512 20 H 5.215684 6.395034 7.425227 6.407903 7.706420 21 H 4.335220 5.692400 6.318783 6.410359 7.751253 22 C 4.345511 5.781525 6.352073 6.622690 7.998719 23 C 4.899949 6.207454 6.575310 7.199394 8.498158 24 C 5.972706 7.264724 7.653516 8.193149 9.490940 25 C 6.506061 7.877385 8.436916 8.637246 9.993503 26 C 6.109434 7.556756 8.274465 8.173465 9.583384 27 C 5.080664 6.562459 7.303557 7.193601 8.618166 28 H 5.109350 6.587217 7.443413 7.060489 8.496191 29 H 6.832242 8.275936 9.079798 8.762576 10.179107 30 H 7.460836 8.797837 9.347812 9.527823 10.865002 31 H 6.618531 7.802273 8.058162 8.800931 10.029847 32 H 4.813254 5.974207 6.149179 7.100593 8.309143 33 H 3.705919 4.671104 4.930630 5.636933 6.757759 34 H 2.980902 3.439477 3.221724 4.702544 5.593428 35 H 2.331172 2.504795 2.236211 3.805622 4.649327 36 C 2.748190 3.654934 3.965008 4.647323 5.783287 37 C 3.086547 4.195258 4.820768 4.876436 6.131836 38 C 4.415578 5.394879 5.972628 5.966005 7.137565 39 C 5.264039 6.053555 6.395771 6.745946 7.776858 40 C 5.076382 5.695901 5.781684 6.585580 7.508474 41 C 3.964571 4.562091 4.567929 5.602966 6.544009 42 H 4.293629 4.659851 4.382232 5.819667 6.611840 43 H 6.018818 6.505063 6.439122 7.422056 8.230473 44 H 6.300979 7.059651 7.405403 7.676195 8.665622 45 H 5.004122 6.031990 6.746113 6.421321 7.621536 46 H 2.751256 4.025742 4.869277 4.526751 5.885829 11 12 13 14 15 11 H 0.000000 12 H 1.796058 0.000000 13 H 1.795997 1.780736 0.000000 14 C 5.550469 5.733121 5.978531 0.000000 15 O 6.227318 6.653386 6.662743 1.227691 0.000000 16 O 5.862886 5.895357 6.512708 1.363940 2.281404 17 C 6.922700 7.134391 7.757081 2.357209 2.653421 18 H 7.254371 7.342984 8.186223 3.242913 3.716653 19 H 6.755165 7.239045 7.739327 2.642769 2.618938 20 H 7.800661 7.972432 8.494222 2.680054 2.676014 21 H 8.293514 7.861227 8.296871 3.393339 3.823523 22 C 8.601561 8.313388 8.299732 3.928763 3.930025 23 C 9.200000 8.820607 8.634389 5.084078 5.077875 24 C 10.150140 9.911623 9.549295 6.014490 5.759191 25 C 10.532521 10.498782 10.113223 6.019174 5.503778 26 C 10.024990 10.088831 9.838546 5.092161 4.474326 27 C 9.078978 9.034274 8.971514 3.961002 3.567447 28 H 8.858013 8.900411 8.965202 3.445717 2.988075 29 H 10.526311 10.735760 10.468228 5.490714 4.686417 30 H 11.381070 11.419945 10.931382 6.966682 6.348176 31 H 10.743681 10.443401 9.986937 6.958247 6.738036 32 H 9.107446 8.538664 8.389980 5.485776 5.684521 33 H 7.495762 6.612682 7.255148 4.100405 4.997260 34 H 6.536892 5.431164 5.813025 4.796056 5.713994 35 H 5.614822 4.836384 4.532925 4.806772 5.480997 36 C 6.534347 6.264024 5.693305 4.299744 4.513124 37 C 6.692737 6.764019 6.132634 3.777942 3.626628 38 C 7.626636 7.869251 7.015092 4.893364 4.461203 39 C 8.353517 8.484784 7.479495 6.163236 5.826316 40 C 8.230414 8.096794 7.125322 6.500365 6.417845 41 C 7.357546 7.013394 6.240343 5.704116 5.864613 42 H 7.523882 6.948608 6.242176 6.336963 6.657801 43 H 8.984909 8.791729 7.742431 7.571782 7.504849 44 H 9.186965 9.424106 8.319286 7.050381 6.586570 45 H 7.979963 8.417887 7.563992 4.962880 4.277371 46 H 6.338016 6.517492 6.067047 2.773859 2.543474 16 17 18 19 20 16 O 0.000000 17 C 1.433465 0.000000 18 H 2.019965 1.091031 0.000000 19 H 2.091239 1.093529 1.794328 0.000000 20 H 2.093082 1.094711 1.792825 1.777486 0.000000 21 H 3.385562 3.907165 4.344262 4.826304 3.413387 22 C 4.596555 5.210970 5.946966 5.855852 4.655034 23 C 5.860680 6.580480 7.318503 7.194320 6.059005 24 C 6.899384 7.481277 8.296709 7.985413 6.863103 25 C 6.918741 7.261988 8.138748 7.650286 6.532225 26 C 5.900132 6.061881 6.945983 6.419312 5.268105 27 C 4.648033 4.908299 5.740798 5.407878 4.164062 28 H 3.956394 3.983092 4.814569 4.469461 3.154970 29 H 6.259699 6.196259 7.097962 6.425930 5.336173 30 H 7.903438 8.178060 9.078734 8.494758 7.418567 31 H 7.872135 8.521441 9.328655 9.025717 7.931339 32 H 6.197149 7.075235 7.733363 7.752445 6.661363 33 H 3.982568 5.010069 5.213413 5.951576 4.968953 34 H 5.083321 6.401777 6.738777 7.138817 6.561136 35 H 5.571028 6.937856 7.518003 7.401493 7.155395 36 C 5.401395 6.544026 7.352763 6.902290 6.513809 37 C 5.045729 5.985352 6.921233 6.194201 5.870609 38 C 6.209133 6.990713 7.991890 7.079329 6.780436 39 C 7.454966 8.312515 9.286284 8.443508 8.098436 40 C 7.706523 8.729732 9.619815 8.981259 8.581927 41 C 6.802055 7.946834 8.750661 8.299022 7.884312 42 H 7.319223 8.547368 9.267050 8.972475 8.535026 43 H 8.761605 9.804151 10.681326 10.066298 9.650054 44 H 8.363989 9.133441 10.140414 9.197382 8.871998 45 H 6.289014 6.876578 7.929689 6.838647 6.608911 46 H 4.079239 4.946448 5.912415 5.118248 4.854026 21 22 23 24 25 21 H 0.000000 22 C 2.140405 0.000000 23 C 3.355809 1.410012 0.000000 24 C 4.500476 2.432708 1.390435 0.000000 25 C 4.770148 2.811597 2.417049 1.397674 0.000000 26 C 4.021313 2.435089 2.794251 2.419802 1.397669 27 C 2.668953 1.410650 2.424038 2.791381 2.415856 28 H 2.495892 2.160563 3.408393 3.877657 3.400676 29 H 4.722374 3.417247 3.880797 3.405687 2.158579 30 H 5.831641 3.898322 3.400922 2.157680 1.086736 31 H 5.436225 3.414165 2.146905 1.086191 2.157856 32 H 3.674686 2.157672 1.084985 2.151536 3.401535 33 H 2.286533 3.458315 4.104097 5.485905 6.222050 34 H 4.151255 4.365146 4.478489 5.784022 6.785387 35 H 5.252437 4.726817 4.612887 5.628006 6.572884 36 C 4.712349 3.448509 3.213291 3.927396 4.696632 37 C 4.632895 3.209197 3.253815 3.700536 4.055139 38 C 5.700565 3.976431 3.757233 3.679296 3.806664 39 C 6.665446 4.792880 4.172710 3.879693 4.246231 40 C 6.726789 4.957360 4.138881 4.089595 4.855597 41 C 5.856125 4.373446 3.697648 4.118723 5.061208 42 H 6.274507 4.976853 4.223313 4.759167 5.859031 43 H 7.662233 5.862437 4.890469 4.709794 5.537673 44 H 7.565570 5.612094 4.940701 4.379588 4.554197 45 H 5.993019 4.323755 4.302582 4.056724 3.794246 46 H 4.083294 3.016541 3.520314 4.097532 4.227293 26 27 28 29 30 26 C 0.000000 27 C 1.391241 0.000000 28 H 2.151097 1.086310 0.000000 29 H 1.086556 2.149139 2.474573 0.000000 30 H 2.157533 3.400174 4.297660 2.487311 0.000000 31 H 3.405062 3.877512 4.963807 4.304646 2.486674 32 H 3.879065 3.406265 4.303461 4.965619 4.298366 33 H 5.829831 4.551162 4.610911 6.698407 7.299762 34 H 6.722205 5.644339 5.949851 7.691524 7.792267 35 H 6.660520 5.842158 6.262275 7.584102 7.452080 36 C 4.862287 4.323343 4.909705 5.744878 5.500435 37 C 4.018018 3.631304 4.139198 4.742054 4.805241 38 C 4.014422 4.106916 4.722599 4.590339 4.272672 39 C 4.846428 5.103155 5.869791 5.479753 4.516334 40 C 5.562939 5.616689 6.438101 6.363767 5.240580 41 C 5.572589 5.285423 6.028468 6.480308 5.691407 42 H 6.423825 6.052030 6.797181 7.386415 6.502966 43 H 6.404470 6.554809 7.428528 7.200315 5.788643 44 H 5.260901 5.754961 6.532721 5.755148 4.567734 45 H 3.806337 4.088349 4.577828 4.135261 4.124755 46 H 3.819608 3.213042 3.457624 4.430146 5.052768 31 32 33 34 35 31 H 0.000000 32 H 2.474592 0.000000 33 H 6.159775 3.788275 0.000000 34 H 6.189842 3.813257 2.271766 0.000000 35 H 5.916802 4.080583 4.067694 2.192698 0.000000 36 C 4.294266 3.080616 4.493553 3.504997 2.124460 37 C 4.264463 3.573913 5.039810 4.565649 3.363694 38 C 4.068048 4.208682 6.326275 5.841406 4.479170 39 C 3.884529 4.409764 7.050589 6.255750 4.715286 40 C 3.907006 4.019007 6.678712 5.535390 3.929156 41 C 4.121819 3.358898 5.480441 4.166282 2.573117 42 H 4.636947 3.618434 5.519038 3.879825 2.354823 43 H 4.290436 4.656215 7.497750 6.209354 4.600125 44 H 4.252213 5.249631 8.083369 7.330723 5.771643 45 H 4.546342 4.944952 6.930616 6.692720 5.426134 46 H 4.857515 3.983371 4.743764 4.646092 3.757747 36 37 38 39 40 36 C 0.000000 37 C 1.400500 0.000000 38 C 2.428000 1.395675 0.000000 39 C 2.821331 2.426155 1.394544 0.000000 40 C 2.441611 2.792349 2.407874 1.395813 0.000000 41 C 1.407008 2.407909 2.772759 2.414397 1.393550 42 H 2.158241 3.394447 3.860553 3.396932 2.148372 43 H 3.420772 3.879365 3.398068 2.160096 1.087096 44 H 3.908266 3.411000 2.158583 1.086948 2.159089 45 H 3.404006 2.144289 1.086448 2.156303 3.396359 46 H 2.166658 1.083177 2.136612 3.394406 3.875032 41 42 43 44 45 41 C 0.000000 42 H 1.087928 0.000000 43 H 2.150448 2.466574 0.000000 44 H 3.401718 4.296296 2.494764 0.000000 45 H 3.859103 4.946849 4.302546 2.490887 0.000000 46 H 3.402122 4.306738 4.962079 4.287171 2.439506 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.616233 1.350187 1.096814 2 6 0 -0.510851 0.537980 2.255849 3 6 0 -0.007184 -0.772644 2.430512 4 6 0 0.898894 -1.521546 1.712547 5 6 0 -1.659324 -0.829192 -0.259337 6 6 0 -1.930288 0.327559 0.172371 7 6 0 -3.180868 1.131874 0.212193 8 8 0 -3.426303 2.024531 0.999791 9 8 0 -4.040175 0.720870 -0.740275 10 6 0 -5.294495 1.421893 -0.766189 11 1 0 -5.854053 0.975045 -1.588211 12 1 0 -5.827773 1.292329 0.179405 13 1 0 -5.135067 2.488987 -0.942730 14 6 0 -1.303616 -2.097366 -0.774873 15 8 0 -0.545059 -2.277003 -1.723317 16 8 0 -1.921851 -3.114064 -0.108208 17 6 0 -1.634664 -4.425441 -0.610835 18 1 0 -2.231939 -5.107348 -0.003698 19 1 0 -1.912053 -4.510113 -1.665202 20 1 0 -0.570568 -4.661465 -0.508929 21 1 0 0.797033 -2.599373 1.842380 22 6 0 2.085151 -1.133218 0.963475 23 6 0 2.827749 0.016861 1.301113 24 6 0 4.023126 0.303781 0.651453 25 6 0 4.495796 -0.540935 -0.356779 26 6 0 3.771287 -1.684403 -0.704698 27 6 0 2.587145 -1.987758 -0.040368 28 1 0 2.021826 -2.873813 -0.314944 29 1 0 4.134990 -2.343424 -1.488288 30 1 0 5.430452 -0.314321 -0.862801 31 1 0 4.588080 1.188584 0.930307 32 1 0 2.469264 0.662962 2.095616 33 1 0 -0.557444 -1.337919 3.184899 34 1 0 -1.225283 0.827586 3.025215 35 1 0 -1.223868 2.221882 1.332920 36 6 0 0.418507 1.750695 0.070417 37 6 0 0.817177 1.016687 -1.053725 38 6 0 1.742336 1.546170 -1.954634 39 6 0 2.293584 2.810950 -1.751630 40 6 0 1.903407 3.555134 -0.637069 41 6 0 0.965474 3.034218 0.252262 42 1 0 0.649848 3.630041 1.106055 43 1 0 2.313540 4.547428 -0.467004 44 1 0 3.012500 3.217201 -2.458436 45 1 0 2.030089 0.957128 -2.821004 46 1 0 0.404877 0.035010 -1.252702 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2694632 0.1804099 0.1357449 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2298.0382689441 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.84D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999980 -0.001793 -0.002953 -0.005307 Ang= -0.73 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12331038 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.000455728 -0.000468125 -0.001105521 2 6 0.000023876 -0.000213793 0.000782619 3 6 0.000277186 0.001147873 0.000201428 4 6 -0.000050263 -0.000864774 0.000008441 5 6 -0.003249661 -0.001997155 -0.001722061 6 6 0.003705301 0.000741931 0.001766358 7 6 0.000269849 0.000377608 0.000707876 8 8 0.000261011 -0.000043281 -0.000155641 9 8 -0.000372448 0.000148279 0.000131434 10 6 0.000088382 -0.000214205 -0.000262638 11 1 -0.000109417 -0.000109201 -0.000122890 12 1 0.000003304 -0.000011984 -0.000044238 13 1 -0.000012234 -0.000072969 -0.000023812 14 6 0.000362340 0.001356278 0.000336162 15 8 -0.000514774 0.000068633 -0.000080001 16 8 -0.000634205 -0.000331864 0.000196235 17 6 -0.000068984 0.000357937 -0.000316384 18 1 -0.000289818 -0.000008616 -0.000116608 19 1 -0.000021197 0.000031109 -0.000027820 20 1 -0.000067745 0.000017332 -0.000015863 21 1 0.000342620 -0.000003487 0.000215528 22 6 -0.000473791 -0.000086025 -0.000293150 23 6 0.000088584 -0.000135705 -0.000171655 24 6 0.000026791 0.000001372 -0.000058783 25 6 -0.000066799 0.000063817 0.000041045 26 6 -0.000108216 -0.000112356 0.000014969 27 6 -0.000188625 -0.000225239 0.000026730 28 1 0.000032027 -0.000054847 0.000013282 29 1 -0.000023501 -0.000054173 0.000014910 30 1 -0.000017672 -0.000003107 -0.000034998 31 1 -0.000014515 0.000019521 0.000001043 32 1 -0.000039340 -0.000021329 0.000021945 33 1 0.000347497 0.000235138 -0.000025989 34 1 -0.000020454 -0.000111060 0.000074691 35 1 0.000084927 -0.000121187 -0.000367908 36 6 -0.000221457 0.000350594 0.000357963 37 6 -0.000128020 0.000014803 -0.000131291 38 6 0.000012159 0.000163986 0.000087278 39 6 -0.000010836 0.000070321 0.000079910 40 6 0.000131809 0.000038016 -0.000100969 41 6 0.000067419 0.000046618 0.000015919 42 1 0.000122821 0.000027613 0.000021147 43 1 0.000031250 0.000015946 -0.000001943 44 1 0.000013666 -0.000014412 -0.000032234 45 1 0.000006009 0.000071230 -0.000002955 46 1 -0.000050582 -0.000087060 0.000098437 ------------------------------------------------------------------- Cartesian Forces: Max 0.003705301 RMS 0.000572958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004365867 RMS 0.000412541 Search for a saddle point. Step number 66 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 47 57 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01532 -0.00010 0.00051 0.00597 0.00954 Eigenvalues --- 0.01003 0.01201 0.01393 0.01498 0.01714 Eigenvalues --- 0.01750 0.01834 0.01941 0.01985 0.02073 Eigenvalues --- 0.02106 0.02121 0.02137 0.02142 0.02149 Eigenvalues --- 0.02151 0.02154 0.02157 0.02160 0.02166 Eigenvalues --- 0.02169 0.02197 0.02245 0.02297 0.02391 Eigenvalues --- 0.02458 0.02543 0.03065 0.03634 0.04505 Eigenvalues --- 0.04765 0.05472 0.05711 0.06519 0.06753 Eigenvalues --- 0.07199 0.07915 0.08363 0.09588 0.10167 Eigenvalues --- 0.10174 0.10636 0.10644 0.13893 0.15606 Eigenvalues --- 0.15960 0.15995 0.15996 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16012 0.16020 0.16026 0.16027 0.16061 Eigenvalues --- 0.16077 0.16145 0.18323 0.20797 0.21981 Eigenvalues --- 0.22003 0.22014 0.22039 0.22082 0.23528 Eigenvalues --- 0.23829 0.24783 0.24966 0.25055 0.25157 Eigenvalues --- 0.25282 0.26028 0.28718 0.29707 0.31675 Eigenvalues --- 0.32291 0.32894 0.34416 0.34431 0.34443 Eigenvalues --- 0.34453 0.34460 0.34479 0.34756 0.34762 Eigenvalues --- 0.34778 0.34780 0.34891 0.35119 0.35150 Eigenvalues --- 0.35154 0.35175 0.35180 0.35183 0.35188 Eigenvalues --- 0.35213 0.35468 0.36015 0.36329 0.37847 Eigenvalues --- 0.38659 0.39876 0.40130 0.41608 0.41759 Eigenvalues --- 0.42030 0.42175 0.45074 0.45344 0.45731 Eigenvalues --- 0.45939 0.46395 0.46416 0.46470 0.46732 Eigenvalues --- 0.47618 0.54788 0.55255 0.62145 0.65356 Eigenvalues --- 0.96869 0.97827 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D5 D14 1 0.66032 0.33434 -0.23814 0.22734 -0.21089 D52 D6 A24 D51 D50 1 -0.17761 0.17186 0.15139 -0.15106 -0.12618 RFO step: Lambda0=7.444399866D-07 Lambda=-2.86536308D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07492583 RMS(Int)= 0.04973592 Iteration 2 RMS(Cart)= 0.01935628 RMS(Int)= 0.02433952 Iteration 3 RMS(Cart)= 0.01710987 RMS(Int)= 0.00273469 Iteration 4 RMS(Cart)= 0.00274657 RMS(Int)= 0.00263276 Iteration 5 RMS(Cart)= 0.00011468 RMS(Int)= 0.00263271 Iteration 6 RMS(Cart)= 0.00000100 RMS(Int)= 0.00263271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68191 0.00093 0.00000 0.00043 -0.00323 2.67868 R2 3.59898 -0.00017 0.00000 0.00570 0.00524 3.60422 R3 2.05696 0.00014 0.00000 0.00063 0.00063 2.05759 R4 2.85629 0.00043 0.00000 0.00216 0.00216 2.85845 R5 2.67376 -0.00016 0.00000 0.00220 -0.00222 2.67155 R6 2.05816 0.00010 0.00000 0.00099 0.00099 2.05915 R7 2.60296 -0.00138 0.00000 -0.00315 -0.00577 2.59719 R8 2.06268 -0.00025 0.00000 -0.00020 -0.00020 2.06248 R9 6.24244 -0.00029 0.00000 0.17903 0.18251 6.42495 R10 2.06053 0.00035 0.00000 0.00156 0.00156 2.06209 R11 2.75091 -0.00068 0.00000 -0.00385 -0.00385 2.74706 R12 2.38874 -0.00437 0.00000 -0.00723 -0.00401 2.38473 R13 2.67286 -0.00121 0.00000 -0.00235 -0.00235 2.67051 R14 2.81084 -0.00025 0.00000 0.00089 0.00089 2.81174 R15 2.29692 -0.00026 0.00000 -0.00011 -0.00011 2.29681 R16 2.54554 0.00010 0.00000 0.00096 0.00096 2.54650 R17 2.71584 0.00055 0.00000 0.00007 0.00007 2.71590 R18 2.06015 0.00004 0.00000 0.00016 0.00016 2.06030 R19 2.06605 -0.00002 0.00000 0.00007 0.00007 2.06612 R20 2.06601 -0.00002 0.00000 0.00028 0.00028 2.06629 R21 2.32000 -0.00029 0.00000 0.00001 0.00001 2.32000 R22 2.57747 -0.00041 0.00000 -0.00203 -0.00203 2.57545 R23 2.70886 -0.00060 0.00000 -0.00261 -0.00261 2.70624 R24 2.06175 -0.00007 0.00000 -0.00025 -0.00025 2.06150 R25 2.06647 0.00001 0.00000 0.00040 0.00040 2.06687 R26 2.06870 -0.00001 0.00000 -0.00015 -0.00015 2.06856 R27 2.66454 -0.00013 0.00000 -0.00029 -0.00028 2.66425 R28 2.66574 -0.00040 0.00000 -0.00155 -0.00155 2.66419 R29 2.62754 -0.00003 0.00000 -0.00020 -0.00020 2.62734 R30 2.05032 0.00004 0.00000 -0.00034 -0.00034 2.04998 R31 2.64122 -0.00006 0.00000 0.00011 0.00011 2.64134 R32 2.05260 0.00002 0.00000 -0.00010 -0.00010 2.05250 R33 2.64121 0.00010 0.00000 -0.00006 -0.00006 2.64115 R34 2.05363 -0.00000 0.00000 -0.00007 -0.00007 2.05357 R35 2.62906 -0.00010 0.00000 -0.00051 -0.00051 2.62855 R36 2.05329 -0.00004 0.00000 -0.00017 -0.00017 2.05312 R37 2.05283 0.00006 0.00000 0.00072 0.00072 2.05355 R38 2.64656 -0.00003 0.00000 -0.00028 -0.00028 2.64628 R39 2.65886 -0.00001 0.00000 0.00010 0.00010 2.65896 R40 2.63744 0.00016 0.00000 0.00060 0.00060 2.63804 R41 2.04691 0.00004 0.00000 -0.00050 -0.00050 2.04641 R42 2.63531 -0.00011 0.00000 -0.00035 -0.00035 2.63496 R43 2.05309 0.00002 0.00000 0.00009 0.00009 2.05318 R44 2.63770 -0.00009 0.00000 -0.00048 -0.00048 2.63722 R45 2.05403 0.00000 0.00000 0.00010 0.00010 2.05413 R46 2.63343 0.00017 0.00000 0.00047 0.00047 2.63390 R47 2.05431 -0.00001 0.00000 -0.00001 -0.00001 2.05431 R48 2.05589 -0.00012 0.00000 -0.00053 -0.00053 2.05535 A1 1.71161 0.00019 0.00000 0.01303 0.01282 1.72444 A2 1.89929 0.00031 0.00000 0.01043 0.00906 1.90835 A3 2.28550 -0.00087 0.00000 -0.00609 -0.00439 2.28111 A4 1.72149 -0.00033 0.00000 -0.02539 -0.02439 1.69710 A5 1.85981 0.00046 0.00000 0.00150 0.00030 1.86012 A6 1.89363 0.00034 0.00000 -0.00030 -0.00035 1.89328 A7 2.28812 -0.00051 0.00000 0.00154 0.00161 2.28973 A8 1.95629 0.00036 0.00000 0.00190 0.00222 1.95852 A9 1.97427 0.00012 0.00000 -0.00426 -0.00482 1.96945 A10 2.30966 -0.00023 0.00000 0.00944 0.01205 2.32170 A11 1.96663 0.00045 0.00000 0.00017 -0.00104 1.96558 A12 1.99357 -0.00026 0.00000 -0.00873 -0.01017 1.98340 A13 1.25325 0.00004 0.00000 -0.03386 -0.03164 1.22161 A14 1.99755 0.00026 0.00000 0.00992 0.00752 2.00507 A15 2.29058 -0.00056 0.00000 -0.00905 -0.00735 2.28323 A16 1.77819 0.00039 0.00000 0.01036 0.00988 1.78807 A17 1.84212 -0.00059 0.00000 -0.00064 -0.00220 1.83992 A18 1.98350 0.00032 0.00000 0.00341 0.00365 1.98715 A19 1.72535 0.00042 0.00000 -0.01473 -0.02207 1.70328 A20 1.40493 -0.00072 0.00000 -0.02672 -0.05524 1.34969 A21 3.09418 -0.00124 0.00000 -0.08100 -0.08729 3.00689 A22 2.10510 0.00005 0.00000 0.00685 0.01266 2.11776 A23 1.85121 -0.00033 0.00000 -0.00204 -0.00573 1.84548 A24 2.32430 0.00028 0.00000 -0.00079 -0.00446 2.31985 A25 2.19474 -0.00009 0.00000 0.00866 0.00864 2.20338 A26 1.93095 0.00054 0.00000 -0.00037 -0.00039 1.93056 A27 2.15728 -0.00044 0.00000 -0.00806 -0.00808 2.14920 A28 2.00499 0.00047 0.00000 -0.00083 -0.00083 2.00417 A29 1.83551 0.00028 0.00000 0.00174 0.00174 1.83725 A30 1.93084 -0.00001 0.00000 0.00062 0.00062 1.93146 A31 1.93022 0.00006 0.00000 0.00034 0.00034 1.93057 A32 1.93181 -0.00012 0.00000 -0.00026 -0.00026 1.93154 A33 1.93174 -0.00013 0.00000 -0.00145 -0.00145 1.93029 A34 1.90335 -0.00008 0.00000 -0.00092 -0.00092 1.90243 A35 2.17507 -0.00002 0.00000 -0.00208 -0.00209 2.17297 A36 1.95648 -0.00094 0.00000 -0.00098 -0.00100 1.95549 A37 2.15148 0.00096 0.00000 0.00291 0.00290 2.15438 A38 2.00395 -0.00077 0.00000 -0.00425 -0.00425 1.99969 A39 1.84105 -0.00045 0.00000 -0.00283 -0.00283 1.83822 A40 1.93702 0.00004 0.00000 0.00008 0.00008 1.93710 A41 1.93836 -0.00002 0.00000 -0.00015 -0.00015 1.93821 A42 1.92761 0.00016 0.00000 0.00053 0.00053 1.92814 A43 1.92365 0.00019 0.00000 0.00194 0.00194 1.92558 A44 1.89614 0.00008 0.00000 0.00041 0.00041 1.89655 A45 2.12179 0.00005 0.00000 0.00267 0.00266 2.12445 A46 2.08814 -0.00026 0.00000 -0.00400 -0.00401 2.08412 A47 2.06814 0.00022 0.00000 0.00055 0.00054 2.06868 A48 2.10506 -0.00003 0.00000 -0.00032 -0.00033 2.10473 A49 2.07951 0.00000 0.00000 -0.00028 -0.00029 2.07922 A50 2.09823 0.00003 0.00000 0.00038 0.00037 2.09860 A51 2.09795 -0.00009 0.00000 -0.00021 -0.00020 2.09774 A52 2.08898 0.00005 0.00000 0.00027 0.00027 2.08925 A53 2.09626 0.00004 0.00000 -0.00006 -0.00006 2.09620 A54 2.09291 -0.00004 0.00000 -0.00004 -0.00005 2.09287 A55 2.09523 0.00000 0.00000 0.00006 0.00006 2.09529 A56 2.09500 0.00004 0.00000 -0.00003 -0.00003 2.09497 A57 2.09524 0.00007 0.00000 -0.00010 -0.00010 2.09513 A58 2.09696 0.00001 0.00000 0.00027 0.00027 2.09723 A59 2.09095 -0.00009 0.00000 -0.00019 -0.00019 2.09077 A60 2.10668 -0.00013 0.00000 -0.00002 -0.00002 2.10666 A61 2.08149 0.00005 0.00000 -0.00064 -0.00063 2.08086 A62 2.09450 0.00008 0.00000 0.00070 0.00070 2.09520 A63 2.21563 -0.00032 0.00000 -0.00137 -0.00136 2.21427 A64 2.00434 0.00053 0.00000 0.00215 0.00215 2.00649 A65 2.06143 -0.00021 0.00000 -0.00077 -0.00078 2.06065 A66 2.10365 0.00017 0.00000 0.00041 0.00041 2.10405 A67 2.11074 -0.00021 0.00000 -0.00092 -0.00092 2.10982 A68 2.06868 0.00005 0.00000 0.00054 0.00055 2.06922 A69 2.10847 -0.00002 0.00000 0.00013 0.00013 2.10859 A70 2.07673 0.00007 0.00000 0.00039 0.00039 2.07712 A71 2.09799 -0.00005 0.00000 -0.00052 -0.00052 2.09747 A72 2.08207 -0.00007 0.00000 -0.00030 -0.00030 2.08176 A73 2.10106 0.00002 0.00000 0.00022 0.00022 2.10129 A74 2.10001 0.00005 0.00000 0.00005 0.00005 2.10007 A75 2.09259 0.00008 0.00000 0.00017 0.00017 2.09276 A76 2.10147 -0.00007 0.00000 -0.00064 -0.00064 2.10083 A77 2.08897 -0.00001 0.00000 0.00049 0.00049 2.08946 A78 2.11784 0.00006 0.00000 0.00038 0.00038 2.11822 A79 2.08088 -0.00005 0.00000 -0.00078 -0.00078 2.08010 A80 2.08447 -0.00001 0.00000 0.00040 0.00040 2.08487 D1 1.18014 0.00013 0.00000 0.02906 0.02711 1.20725 D2 -1.54932 0.00015 0.00000 0.03253 0.03119 -1.51812 D3 2.96099 -0.00009 0.00000 0.00888 0.00766 2.96865 D4 0.23153 -0.00007 0.00000 0.01235 0.01174 0.24327 D5 -0.91902 -0.00018 0.00000 0.01675 0.01565 -0.90337 D6 2.63470 -0.00017 0.00000 0.02021 0.01974 2.65444 D7 -1.17034 -0.00004 0.00000 0.02488 0.02169 -1.14865 D8 1.90400 0.00004 0.00000 0.07734 0.07571 1.97971 D9 -3.09988 -0.00032 0.00000 0.01660 0.01487 -3.08501 D10 -0.02554 -0.00025 0.00000 0.06906 0.06889 0.04335 D11 1.22279 -0.00070 0.00000 0.02623 0.02437 1.24716 D12 -1.98606 -0.00062 0.00000 0.07869 0.07839 -1.90767 D13 1.47208 -0.00001 0.00000 -0.01277 -0.01280 1.45929 D14 -1.73543 0.00011 0.00000 -0.01259 -0.01261 -1.74804 D15 -0.56758 -0.00015 0.00000 -0.02973 -0.02940 -0.59698 D16 2.50809 -0.00003 0.00000 -0.02955 -0.02922 2.47887 D17 -2.40620 -0.00011 0.00000 -0.00162 -0.00193 -2.40813 D18 0.66947 0.00001 0.00000 -0.00144 -0.00175 0.66773 D19 0.42116 -0.00029 0.00000 0.01615 0.01522 0.43638 D20 -2.53163 -0.00001 0.00000 0.01116 0.01064 -2.52099 D21 -3.13585 -0.00027 0.00000 0.01380 0.01242 -3.12344 D22 0.19455 0.00002 0.00000 0.00881 0.00783 0.20237 D23 -1.07639 0.00052 0.00000 -0.01659 -0.01621 -1.09260 D24 -2.73595 0.00014 0.00000 -0.01102 -0.01155 -2.74751 D25 0.58155 -0.00010 0.00000 -0.04399 -0.04391 0.53764 D26 1.87415 0.00029 0.00000 -0.01076 -0.01080 1.86335 D27 0.21458 -0.00009 0.00000 -0.00520 -0.00614 0.20844 D28 -2.75110 -0.00033 0.00000 -0.03816 -0.03850 -2.78960 D29 0.61166 0.00060 0.00000 0.03423 0.02900 0.64066 D30 -2.57658 -0.00062 0.00000 -0.03999 -0.02745 -2.60403 D31 2.56803 0.00078 0.00000 0.03875 0.03126 2.59928 D32 -0.62021 -0.00044 0.00000 -0.03547 -0.02519 -0.64540 D33 -1.63918 0.00107 0.00000 0.04678 0.03876 -1.60042 D34 1.45576 -0.00015 0.00000 -0.02744 -0.01769 1.43808 D35 0.48437 0.00012 0.00000 0.02838 0.02736 0.51173 D36 -2.76744 0.00022 0.00000 0.02002 0.01900 -2.74845 D37 1.86693 -0.00039 0.00000 -0.01841 -0.01724 1.84969 D38 -1.38488 -0.00029 0.00000 -0.02677 -0.02560 -1.41048 D39 -2.48242 -0.00011 0.00000 -0.00490 -0.00506 -2.48748 D40 0.54895 -0.00001 0.00000 -0.01327 -0.01342 0.53553 D41 0.37925 -0.00020 0.00000 -0.03546 -0.03128 0.34798 D42 -2.67367 -0.00027 0.00000 -0.10471 -0.10255 -2.77622 D43 -0.94694 0.00009 0.00000 0.45075 0.45042 -0.49652 D44 2.28332 0.00002 0.00000 0.38150 0.37915 2.66247 D45 -1.62725 0.00010 0.00000 0.00988 0.00833 -1.61892 D46 1.53264 0.00004 0.00000 0.01901 0.01745 1.55009 D47 -0.29362 0.00003 0.00000 -0.46421 -0.46265 -0.75626 D48 2.86627 -0.00003 0.00000 -0.45508 -0.45353 2.41275 D49 -0.35503 0.00000 0.00000 0.15524 0.15445 -0.20058 D50 2.80784 -0.00008 0.00000 0.14308 0.14225 2.95009 D51 2.70717 0.00007 0.00000 0.21758 0.21841 2.92558 D52 -0.41314 -0.00001 0.00000 0.20542 0.20620 -0.20694 D53 3.12108 0.00002 0.00000 0.01791 0.01786 3.13893 D54 0.00022 -0.00006 0.00000 0.00582 0.00587 0.00608 D55 3.13321 -0.00001 0.00000 0.01936 0.01936 -3.13061 D56 -1.06354 0.00002 0.00000 0.02039 0.02039 -1.04315 D57 1.04719 -0.00005 0.00000 0.01988 0.01988 1.06707 D58 3.10911 -0.00001 0.00000 -0.01808 -0.01809 3.09102 D59 -0.01447 -0.00005 0.00000 -0.00903 -0.00902 -0.02350 D60 -3.10056 0.00004 0.00000 -0.02073 -0.02073 -3.12129 D61 -1.01257 -0.00002 0.00000 -0.02175 -0.02175 -1.03432 D62 1.09867 0.00010 0.00000 -0.02128 -0.02128 1.07739 D63 3.03962 0.00007 0.00000 -0.00488 -0.00489 3.03472 D64 -0.07199 0.00006 0.00000 0.00343 0.00342 -0.06857 D65 0.00702 -0.00000 0.00000 0.00368 0.00368 0.01070 D66 -3.10459 -0.00002 0.00000 0.01199 0.01199 -3.09260 D67 -3.06213 -0.00007 0.00000 0.00155 0.00153 -3.06059 D68 0.11385 -0.00007 0.00000 0.00003 0.00002 0.11387 D69 -0.02737 0.00002 0.00000 -0.00642 -0.00642 -0.03379 D70 -3.13458 0.00002 0.00000 -0.00793 -0.00793 3.14068 D71 0.01171 -0.00001 0.00000 0.00100 0.00100 0.01271 D72 -3.13103 -0.00001 0.00000 0.00302 0.00302 -3.12800 D73 3.12300 0.00000 0.00000 -0.00741 -0.00742 3.11558 D74 -0.01974 0.00001 0.00000 -0.00539 -0.00539 -0.02514 D75 -0.01048 0.00001 0.00000 -0.00305 -0.00305 -0.01353 D76 -3.14148 -0.00001 0.00000 -0.00178 -0.00177 3.13993 D77 3.13227 0.00001 0.00000 -0.00508 -0.00508 3.12718 D78 0.00127 -0.00002 0.00000 -0.00381 -0.00381 -0.00254 D79 -0.00978 0.00000 0.00000 0.00033 0.00033 -0.00945 D80 3.14103 -0.00001 0.00000 0.00235 0.00235 -3.13980 D81 3.12122 0.00003 0.00000 -0.00094 -0.00094 3.12028 D82 -0.01115 0.00001 0.00000 0.00108 0.00108 -0.01007 D83 0.02894 -0.00002 0.00000 0.00446 0.00446 0.03340 D84 3.13589 -0.00003 0.00000 0.00596 0.00596 -3.14134 D85 -3.12185 -0.00000 0.00000 0.00245 0.00245 -3.11940 D86 -0.01490 -0.00001 0.00000 0.00395 0.00395 -0.01095 D87 3.08561 0.00019 0.00000 0.00552 0.00552 3.09113 D88 -0.03884 0.00008 0.00000 0.00308 0.00308 -0.03576 D89 0.01185 0.00005 0.00000 0.00523 0.00523 0.01708 D90 -3.11261 -0.00006 0.00000 0.00280 0.00280 -3.10981 D91 -3.10988 -0.00009 0.00000 -0.00154 -0.00154 -3.11142 D92 0.03357 -0.00006 0.00000 -0.00398 -0.00398 0.02958 D93 -0.02801 0.00000 0.00000 -0.00141 -0.00141 -0.02942 D94 3.11544 0.00003 0.00000 -0.00386 -0.00386 3.11158 D95 0.00606 -0.00006 0.00000 -0.00524 -0.00524 0.00082 D96 -3.13621 -0.00006 0.00000 -0.00292 -0.00292 -3.13914 D97 3.13093 0.00005 0.00000 -0.00287 -0.00287 3.12805 D98 -0.01135 0.00005 0.00000 -0.00056 -0.00055 -0.01191 D99 -0.00836 0.00002 0.00000 0.00124 0.00124 -0.00712 D100 -3.14009 0.00003 0.00000 0.00390 0.00390 -3.13619 D101 3.13392 0.00001 0.00000 -0.00111 -0.00111 3.13282 D102 0.00220 0.00003 0.00000 0.00155 0.00155 0.00375 D103 -0.00754 0.00004 0.00000 0.00259 0.00259 -0.00496 D104 -3.13005 -0.00001 0.00000 0.00167 0.00167 -3.12838 D105 3.12419 0.00002 0.00000 -0.00007 -0.00007 3.12412 D106 0.00169 -0.00002 0.00000 -0.00099 -0.00099 0.00070 D107 0.02613 -0.00004 0.00000 -0.00249 -0.00249 0.02365 D108 -3.11732 -0.00007 0.00000 -0.00004 -0.00004 -3.11736 D109 -3.13441 0.00000 0.00000 -0.00158 -0.00158 -3.13600 D110 0.00532 -0.00003 0.00000 0.00086 0.00086 0.00618 Item Value Threshold Converged? Maximum Force 0.004366 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.426643 0.001800 NO RMS Displacement 0.074161 0.001200 NO Predicted change in Energy=-2.472780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.354110 -0.222122 -0.274999 2 6 0 0.255616 -0.646872 1.073773 3 6 0 1.215178 -0.681663 2.111385 4 6 0 2.365775 0.031508 2.348894 5 6 0 2.669825 -1.739485 -0.537401 6 6 0 1.479709 -1.612114 -0.937287 7 6 0 0.645436 -2.383931 -1.897578 8 8 0 -0.557135 -2.286569 -2.044487 9 8 0 1.406691 -3.242999 -2.603541 10 6 0 0.688601 -4.040292 -3.559679 11 1 0 1.441270 -4.676473 -4.025987 12 1 0 -0.073885 -4.645681 -3.062167 13 1 0 0.206391 -3.403959 -4.306776 14 6 0 3.999168 -1.694242 -0.060057 15 8 0 4.822174 -0.839175 -0.374310 16 8 0 4.279767 -2.736942 0.771478 17 6 0 5.633729 -2.780592 1.235958 18 1 0 5.695028 -3.671641 1.862324 19 1 0 6.333139 -2.853010 0.398191 20 1 0 5.878024 -1.887637 1.820059 21 1 0 3.084828 -0.462155 3.004638 22 6 0 2.725529 1.397130 2.004163 23 6 0 1.754324 2.412276 1.886053 24 6 0 2.133654 3.733969 1.680505 25 6 0 3.486545 4.068444 1.573378 26 6 0 4.461673 3.073925 1.689340 27 6 0 4.086762 1.754844 1.922292 28 1 0 4.844901 0.981571 2.012700 29 1 0 5.514514 3.329629 1.608394 30 1 0 3.780402 5.102011 1.411184 31 1 0 1.373844 4.506347 1.604260 32 1 0 0.705915 2.155155 1.993423 33 1 0 1.090543 -1.543231 2.769685 34 1 0 -0.554826 -1.359790 1.223049 35 1 0 -0.549068 -0.510100 -0.810612 36 6 0 0.870856 1.070462 -0.866807 37 6 0 2.204953 1.393348 -1.144142 38 6 0 2.529895 2.608681 -1.749261 39 6 0 1.535966 3.525701 -2.088993 40 6 0 0.201314 3.214391 -1.825601 41 6 0 -0.124208 1.994820 -1.234538 42 1 0 -1.168359 1.750128 -1.053303 43 1 0 -0.588856 3.910967 -2.094269 44 1 0 1.796231 4.467882 -2.564516 45 1 0 3.572955 2.832519 -1.955157 46 1 0 3.004774 0.702734 -0.907418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417498 0.000000 3 C 2.578263 1.413721 0.000000 4 C 3.316012 2.557128 1.374372 0.000000 5 C 2.780967 3.101305 3.201726 3.399936 0.000000 6 C 1.907270 2.544496 3.198455 3.779629 1.261945 7 C 2.718649 3.463850 4.392505 5.179424 2.522605 8 O 2.867647 3.615621 4.794589 5.763565 3.603315 9 O 3.956733 4.646234 5.369138 6.014055 2.850438 10 C 5.047715 5.759484 6.612006 7.369105 4.284054 11 H 5.923941 6.606891 7.326456 7.978653 4.722867 12 H 5.245890 5.762382 6.643851 7.556958 4.727405 13 H 5.138203 6.046012 7.044241 7.795083 4.800746 14 C 3.936977 4.049289 3.673021 3.383672 1.413173 15 O 4.511564 4.794515 4.383367 3.769327 2.338752 16 O 4.778097 4.544619 3.925714 3.716978 2.302172 17 C 6.058311 5.788192 4.969454 4.452647 3.607414 18 H 6.707663 6.273615 5.391759 5.003399 4.317843 19 H 6.566852 6.500749 5.817500 5.278794 3.941464 20 H 6.138145 5.805851 4.825078 4.037162 3.983981 21 H 4.274395 3.430277 2.083669 1.091211 3.788119 22 C 3.666085 3.338269 2.571778 1.453680 4.037451 23 C 3.683856 3.502044 3.148637 2.501229 4.893709 24 C 4.758301 4.804885 4.530680 3.769461 5.930033 25 C 5.624730 5.737831 5.292644 4.260798 6.233334 26 C 5.620909 5.649263 4.982198 3.752879 5.598037 27 C 4.761215 4.600642 3.770719 2.472585 4.502015 28 H 5.181664 4.959330 3.993868 2.676138 4.317189 29 H 6.541549 6.614710 5.901505 4.619578 6.196177 30 H 6.552028 6.751860 6.365653 5.347005 7.199752 31 H 5.189401 5.299765 5.215151 4.643553 6.728796 32 H 3.304686 2.983267 2.884580 2.718707 5.042840 33 H 3.399671 2.092052 1.091417 2.069561 3.670077 34 H 2.089163 1.089657 2.093301 3.425368 3.693471 35 H 1.088827 2.053566 3.417611 4.332682 3.456487 36 C 1.512625 2.663382 3.472481 3.695259 3.352700 37 C 2.605910 3.589089 3.985446 3.752569 3.224730 38 C 3.862762 4.872421 5.240175 4.843927 4.516052 39 C 4.328225 5.390060 5.953822 5.709011 5.604932 40 C 3.773239 4.828941 5.630899 5.678208 5.682772 41 C 2.462587 3.528612 4.489178 4.784934 4.715682 42 H 2.610257 3.506817 4.648667 5.197952 5.212985 43 H 4.613172 5.614581 6.483387 6.597101 6.706001 44 H 5.414585 6.463076 6.979935 6.644351 6.588153 45 H 4.744968 5.682017 5.869016 5.275207 4.871232 46 H 2.877730 3.647523 3.772583 3.385622 2.492697 6 7 8 9 10 6 C 0.000000 7 C 1.487908 0.000000 8 O 2.414439 1.215418 0.000000 9 O 2.332707 1.347550 2.254753 0.000000 10 C 3.660442 2.346908 2.631199 1.437194 0.000000 11 H 4.351074 3.227883 3.692100 2.019751 1.090266 12 H 4.016379 2.643711 2.614309 2.090444 1.093343 13 H 4.023121 2.652820 2.636187 2.089889 1.093435 14 C 2.669073 3.885829 5.004869 3.948278 5.358279 15 O 3.476556 4.706564 5.815617 4.734275 6.122103 16 O 3.467771 4.522923 5.614990 4.461100 5.775302 17 C 4.831585 5.904189 7.023687 5.729174 7.002804 18 H 5.463367 6.425997 7.501409 6.206249 7.389068 19 H 5.184506 6.151467 7.332353 5.782074 6.995368 20 H 5.198465 6.437942 7.516989 6.434133 7.778535 21 H 4.408808 5.803066 6.487376 6.480812 7.850811 22 C 4.388593 5.817799 6.382562 6.670912 8.041826 23 C 4.923655 6.208791 6.547605 7.229069 8.510428 24 C 5.988413 7.241972 7.573823 8.219465 9.486139 25 C 6.526834 7.858280 8.356224 8.673502 9.996417 26 C 6.144122 7.564247 8.238009 8.225891 9.612510 27 C 5.129359 6.600271 7.323533 7.255645 8.670819 28 H 5.172441 6.652246 7.504899 7.139886 8.575859 29 H 6.868840 8.285199 9.041579 8.821227 10.213429 30 H 7.475826 8.764430 9.238344 9.559901 10.855892 31 H 6.626178 7.763335 7.948946 8.818108 10.009038 32 H 4.835301 5.978866 6.134242 7.124832 8.319904 33 H 3.727979 4.763217 5.142338 5.644530 6.815989 34 H 2.978263 3.496828 3.396427 4.694339 5.621893 35 H 2.312233 2.473778 2.162951 3.808980 4.642354 36 C 2.751706 3.611943 3.833504 4.680738 5.779670 37 C 3.098640 4.155429 4.688448 4.925727 6.136659 38 C 4.424625 5.338478 5.794859 6.019430 7.132798 39 C 5.265619 5.979417 6.177826 6.789460 7.754043 40 C 5.071346 5.616372 5.557313 6.614833 7.474952 41 C 3.958647 4.495045 4.378783 5.626062 6.518398 42 H 4.281402 4.592722 4.201305 5.827987 6.577171 43 H 6.010158 6.417780 6.197818 7.444515 8.185465 44 H 6.301938 6.979718 7.171567 7.720812 8.637489 45 H 5.017221 5.982059 6.578046 6.482671 7.624272 46 H 2.772226 4.009287 4.787071 4.582522 5.907236 11 12 13 14 15 11 H 0.000000 12 H 1.795993 0.000000 13 H 1.795289 1.780303 0.000000 14 C 5.582575 5.857765 5.944990 0.000000 15 O 6.284116 6.759101 6.583909 1.227694 0.000000 16 O 5.902077 6.106914 6.544155 1.362868 2.282225 17 C 6.989932 7.384395 7.782447 2.351936 2.649658 18 H 7.333236 7.647203 8.261633 3.237530 3.713122 19 H 6.843154 7.499180 7.744501 2.645780 2.633497 20 H 7.851028 8.177295 8.485562 2.665021 2.651291 21 H 8.360111 8.017823 8.390255 3.427305 3.818090 22 C 8.654518 8.367794 8.320124 3.929344 3.879963 23 C 9.235831 8.811469 8.635729 5.068546 5.009279 24 C 10.187197 9.878497 9.513774 5.997931 5.688941 25 C 10.583459 10.492898 10.058450 6.011609 5.446294 26 C 10.092397 10.136095 9.799174 5.099973 4.438577 27 C 9.151092 9.117156 8.970608 3.979143 3.541772 28 H 8.947844 9.034086 8.982451 3.488777 3.002242 29 H 10.603548 10.800459 10.416651 5.506295 4.667909 30 H 11.430359 11.396661 10.854498 6.957116 6.290546 31 H 10.771648 10.374540 9.943652 6.936107 6.661856 32 H 9.134834 8.509903 8.416993 5.466274 5.613890 33 H 7.491419 6.707576 7.370232 4.060830 4.930057 34 H 6.522052 5.421389 5.944496 4.743109 5.633358 35 H 5.626611 4.732688 4.600902 4.759410 5.398971 36 C 6.582785 6.195679 5.682899 4.252149 4.416127 37 C 6.762468 6.733632 6.083638 3.731978 3.525145 38 C 7.709867 7.818514 6.934795 4.850496 4.362653 39 C 8.428320 8.385116 7.396385 6.118150 5.726381 40 C 8.285224 7.961506 7.068155 6.452560 6.315852 41 C 7.399261 6.887599 6.220511 5.656043 5.765259 42 H 7.546404 6.792627 6.248170 6.289162 6.561403 43 H 9.033110 8.626602 7.683473 7.523719 7.402793 44 H 9.267207 9.316760 8.217599 7.006927 6.489852 45 H 8.075728 8.393354 7.467096 4.925914 4.188193 46 H 6.411387 6.536560 6.020922 2.729896 2.442259 16 17 18 19 20 16 O 0.000000 17 C 1.432083 0.000000 18 H 2.016575 1.090899 0.000000 19 H 2.090251 1.093743 1.794722 0.000000 20 H 2.091714 1.094634 1.793864 1.777859 0.000000 21 H 3.404342 3.873019 4.291717 4.802217 3.352189 22 C 4.585381 5.147925 5.876265 5.801524 4.556513 23 C 5.842480 6.514467 7.248707 7.134600 5.958062 24 C 6.877849 7.408620 8.219459 7.916331 6.755903 25 C 6.898225 7.185649 8.054179 7.575664 6.422999 26 C 5.885723 5.987875 6.859574 6.348072 5.161418 27 C 4.640880 4.840903 5.660111 5.348029 4.060386 28 H 3.960726 3.921664 4.732623 4.418768 3.055619 29 H 6.247264 6.122722 7.008199 6.352933 5.234195 30 H 7.880848 8.099442 8.991457 8.415758 7.309061 31 H 7.848767 8.448772 9.253038 8.955967 7.824144 32 H 6.180467 7.015604 7.672027 7.700138 6.566957 33 H 3.948281 4.952163 5.153127 5.901213 4.892890 34 H 5.047153 6.349572 6.694327 7.096066 6.482021 35 H 5.547926 6.897142 7.491907 7.369885 7.079940 36 C 5.366653 6.475893 7.294404 6.843273 6.406350 37 C 5.003373 5.902809 6.846428 6.119826 5.748286 38 C 6.163753 6.898520 7.905951 6.993302 6.645816 39 C 7.411574 8.222913 9.203936 8.359839 7.964821 40 C 7.667917 8.650093 9.549824 8.908305 8.458520 41 C 6.768210 7.877928 8.692690 8.237997 7.773726 42 H 7.290109 8.487435 9.219683 8.920100 8.434516 43 H 8.724143 9.725633 10.613095 9.993886 9.527135 44 H 8.319031 9.039379 10.052332 9.108053 8.733736 45 H 6.241235 6.777686 7.834568 6.744042 6.468807 46 H 4.034311 4.861998 5.834732 5.042415 4.733362 21 22 23 24 25 21 H 0.000000 22 C 2.141725 0.000000 23 C 3.359140 1.409862 0.000000 24 C 4.501723 2.432259 1.390328 0.000000 25 C 4.768250 2.810807 2.416867 1.397735 0.000000 26 C 4.016165 2.434122 2.793960 2.419795 1.397637 27 C 2.662787 1.409829 2.423592 2.791062 2.415522 28 H 2.483172 2.159745 3.408023 3.877745 3.401017 29 H 4.714923 3.416082 3.880420 3.405716 2.158641 30 H 5.829482 3.897502 3.400759 2.157742 1.086701 31 H 5.438247 3.413825 2.146929 1.086137 2.157827 32 H 3.678599 2.157211 1.084805 2.151513 3.401325 33 H 2.280592 3.450352 4.107000 5.488464 6.217947 34 H 4.150529 4.355626 4.472162 5.777852 6.776513 35 H 5.269121 4.720537 4.595422 5.604889 6.552300 36 C 4.715790 3.433510 3.187352 3.895860 4.667357 37 C 4.629195 3.191056 3.228523 3.669090 4.022875 38 C 5.686611 3.948964 3.722310 3.631333 3.753134 39 C 6.651845 4.764431 4.133810 3.822267 4.184768 40 C 6.720332 4.933679 4.102634 4.036915 4.803666 41 C 5.857069 4.355160 3.666230 4.076771 5.022135 42 H 6.280978 4.963373 4.197658 4.723624 5.825991 43 H 7.656305 5.839663 4.855876 4.657500 5.485008 44 H 7.548591 5.582646 4.902534 4.321191 4.487636 45 H 5.974338 4.295892 4.270704 4.012759 3.739723 46 H 4.082593 3.006238 3.505658 4.079778 4.208855 26 27 28 29 30 26 C 0.000000 27 C 1.390971 0.000000 28 H 2.151598 1.086692 0.000000 29 H 1.086467 2.148710 2.474918 0.000000 30 H 2.157459 3.399796 4.298023 2.487443 0.000000 31 H 3.404961 3.877091 4.963779 4.304629 2.486687 32 H 3.878443 3.405207 4.302194 4.964902 4.298305 33 H 5.818058 4.535715 4.587249 6.683179 7.296582 34 H 6.711223 5.633314 5.938230 7.679585 7.783602 35 H 6.648498 5.838635 6.268260 7.573779 7.428087 36 C 4.841664 4.311554 4.908411 5.726605 5.468828 37 C 3.993212 3.615923 4.135764 4.720046 4.771363 38 C 3.971422 4.078378 4.707345 4.549897 4.215314 39 C 4.799965 5.072761 5.851969 5.434884 4.446738 40 C 5.524961 5.592288 6.425025 6.327377 5.181675 41 C 5.544712 5.268343 6.021900 6.454391 5.648049 42 H 6.400921 6.039080 6.793406 7.364798 6.465218 43 H 6.365860 6.530163 7.414464 7.162317 5.726883 44 H 5.209893 5.721761 6.511503 5.703896 4.488345 45 H 3.759049 4.057091 4.559358 4.088479 4.065203 46 H 3.806344 3.207007 3.462790 4.419127 5.033006 31 32 33 34 35 31 H 0.000000 32 H 2.475011 0.000000 33 H 6.167323 3.798498 0.000000 34 H 6.186812 3.812844 2.265607 0.000000 35 H 5.890156 4.067085 4.071144 2.204038 0.000000 36 C 4.261980 3.063442 4.483718 3.508018 2.125446 37 C 4.234999 3.559744 5.018311 4.560673 3.364370 38 C 4.022897 4.188111 6.303251 5.839426 4.481949 39 C 3.824665 4.385601 7.035568 6.261713 4.719037 40 C 3.848106 3.995191 6.674006 5.548797 3.932570 41 C 4.075623 3.336847 5.479711 4.180739 2.575819 42 H 4.595887 3.599929 5.528480 3.902536 2.356066 43 H 4.229158 4.633414 7.498447 6.227891 4.603823 44 H 4.190297 5.226117 8.067538 7.337225 5.775544 45 H 4.506355 4.926461 6.901716 6.686929 5.429011 46 H 4.841067 3.976073 4.714841 4.632887 3.756345 36 37 38 39 40 36 C 0.000000 37 C 1.400351 0.000000 38 C 2.428426 1.395991 0.000000 39 C 2.822110 2.426359 1.394360 0.000000 40 C 2.442131 2.791981 2.407282 1.395559 0.000000 41 C 1.407060 2.407266 2.772369 2.414511 1.393798 42 H 2.157574 3.393343 3.859865 3.396864 2.148608 43 H 3.421387 3.878984 3.397292 2.159473 1.087092 44 H 3.909092 3.411345 2.158595 1.086998 2.158934 45 H 3.404510 2.144852 1.086494 2.155861 3.395670 46 H 2.165751 1.082912 2.137017 3.394504 3.874386 41 42 43 44 45 41 C 0.000000 42 H 1.087646 0.000000 43 H 2.150965 2.467521 0.000000 44 H 3.401905 4.296365 2.493978 0.000000 45 H 3.858762 4.946208 4.301519 2.490477 0.000000 46 H 3.401032 4.305039 4.961406 4.287527 2.440609 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.663277 1.279388 1.130764 2 6 0 -0.518113 0.454567 2.274398 3 6 0 0.040246 -0.835182 2.427334 4 6 0 0.981311 -1.540038 1.715665 5 6 0 -1.718006 -0.893388 -0.247776 6 6 0 -1.977196 0.257974 0.199094 7 6 0 -3.205979 1.096898 0.186086 8 8 0 -3.392300 2.108522 0.833497 9 8 0 -4.125969 0.577814 -0.650611 10 6 0 -5.355223 1.318159 -0.730302 11 1 0 -5.980046 0.762687 -1.430108 12 1 0 -5.833907 1.377971 0.250862 13 1 0 -5.171393 2.330985 -1.099072 14 6 0 -1.247823 -2.122682 -0.762384 15 8 0 -0.460347 -2.229161 -1.698213 16 8 0 -1.798277 -3.190548 -0.118900 17 6 0 -1.408676 -4.465960 -0.640816 18 1 0 -1.944873 -5.200155 -0.037898 19 1 0 -1.686813 -4.559627 -1.694448 20 1 0 -0.328096 -4.614867 -0.549187 21 1 0 0.930925 -2.623484 1.835437 22 6 0 2.132118 -1.085808 0.952444 23 6 0 2.822405 0.097506 1.285583 24 6 0 3.993408 0.444478 0.621221 25 6 0 4.491668 -0.372000 -0.397976 26 6 0 3.819728 -1.548990 -0.739414 27 6 0 2.662910 -1.913092 -0.058238 28 1 0 2.140540 -2.828333 -0.323501 29 1 0 4.204339 -2.187497 -1.529852 30 1 0 5.406313 -0.097812 -0.916788 31 1 0 4.520388 1.352926 0.898180 32 1 0 2.447969 0.717829 2.092923 33 1 0 -0.489770 -1.436967 3.167692 34 1 0 -1.242301 0.696860 3.051700 35 1 0 -1.298821 2.128528 1.376912 36 6 0 0.350329 1.722389 0.099072 37 6 0 0.766192 1.007686 -1.031079 38 6 0 1.670890 1.570226 -1.933222 39 6 0 2.179676 2.852255 -1.728823 40 6 0 1.768480 3.579467 -0.610939 41 6 0 0.854206 3.023325 0.282080 42 1 0 0.521473 3.605274 1.138583 43 1 0 2.144408 4.585202 -0.440810 44 1 0 2.879944 3.285628 -2.438314 45 1 0 1.974766 0.994304 -2.802959 46 1 0 0.384453 0.014443 -1.232180 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2707453 0.1814921 0.1359782 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.6780256956 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.71D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.002211 -0.001649 -0.014790 Ang= -1.72 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12320994 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.001152845 0.001730459 -0.000807475 2 6 -0.000752370 -0.000246741 -0.001780239 3 6 0.001567846 -0.001542185 0.003231859 4 6 0.000659291 0.000418736 -0.001404351 5 6 -0.001143676 0.000930031 -0.001744800 6 6 0.001445229 -0.000919972 -0.000693411 7 6 0.000029646 -0.000243583 0.000050278 8 8 -0.000675047 -0.000234722 0.000356017 9 8 0.000233417 -0.000094682 -0.000046697 10 6 -0.000050648 -0.000197409 -0.000205698 11 1 0.000082012 0.000047301 0.000032545 12 1 0.000063692 0.000011843 -0.000035222 13 1 0.000001041 -0.000014838 0.000070497 14 6 -0.000687697 0.000362644 0.001266451 15 8 0.000501110 -0.000210386 -0.000152841 16 8 0.000264147 -0.000164081 -0.000171583 17 6 0.000189083 -0.000258814 0.000401864 18 1 0.000208487 -0.000035616 0.000033000 19 1 0.000009296 0.000040379 0.000048887 20 1 0.000101966 -0.000138478 0.000078010 21 1 -0.000459131 0.000144889 -0.000105714 22 6 0.000181780 0.000495834 0.001506630 23 6 0.000026892 0.000135121 0.000340986 24 6 -0.000055680 -0.000023464 0.000070410 25 6 -0.000043574 -0.000055685 0.000008672 26 6 0.000128302 0.000066040 -0.000022415 27 6 0.000467164 -0.000067932 -0.000255418 28 1 -0.000111447 0.000216878 -0.000108519 29 1 0.000029798 0.000032362 0.000025594 30 1 -0.000016712 0.000016887 0.000000975 31 1 -0.000033075 -0.000016848 -0.000101731 32 1 -0.000158026 -0.000040186 -0.000272002 33 1 -0.000503799 0.000073672 0.000172233 34 1 -0.000088986 0.000163116 -0.000067817 35 1 -0.000077707 0.000458058 0.000289450 36 6 -0.000393829 -0.000253473 0.000067384 37 6 0.000239671 -0.000065697 -0.000089034 38 6 0.000052046 -0.000268601 -0.000189380 39 6 0.000091499 0.000046284 -0.000039490 40 6 -0.000116124 -0.000063363 0.000128841 41 6 -0.000095340 -0.000198787 -0.000055766 42 1 -0.000071220 0.000092526 0.000047366 43 1 -0.000052958 -0.000041171 0.000032619 44 1 0.000013430 0.000015691 0.000046911 45 1 0.000006113 -0.000041946 0.000005772 46 1 0.000146931 -0.000060090 0.000036355 ------------------------------------------------------------------- Cartesian Forces: Max 0.003231859 RMS 0.000563124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002777351 RMS 0.000387703 Search for a saddle point. Step number 67 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01578 -0.00044 0.00176 0.00590 0.00874 Eigenvalues --- 0.00982 0.01198 0.01389 0.01488 0.01705 Eigenvalues --- 0.01734 0.01854 0.01943 0.01993 0.02078 Eigenvalues --- 0.02114 0.02129 0.02137 0.02148 0.02148 Eigenvalues --- 0.02152 0.02156 0.02160 0.02163 0.02167 Eigenvalues --- 0.02174 0.02213 0.02247 0.02296 0.02379 Eigenvalues --- 0.02431 0.02548 0.02910 0.03521 0.04526 Eigenvalues --- 0.04779 0.05194 0.05747 0.06491 0.06765 Eigenvalues --- 0.07191 0.07927 0.08342 0.09519 0.10167 Eigenvalues --- 0.10174 0.10636 0.10644 0.13746 0.15595 Eigenvalues --- 0.15958 0.15991 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16012 0.16020 0.16026 0.16027 0.16058 Eigenvalues --- 0.16077 0.16145 0.18150 0.20756 0.21991 Eigenvalues --- 0.22004 0.22018 0.22038 0.22095 0.23526 Eigenvalues --- 0.23825 0.24755 0.24952 0.25053 0.25155 Eigenvalues --- 0.25280 0.26010 0.28709 0.29662 0.31664 Eigenvalues --- 0.32140 0.32837 0.34412 0.34430 0.34443 Eigenvalues --- 0.34453 0.34459 0.34476 0.34756 0.34761 Eigenvalues --- 0.34778 0.34780 0.34890 0.35120 0.35150 Eigenvalues --- 0.35154 0.35175 0.35180 0.35183 0.35188 Eigenvalues --- 0.35213 0.35468 0.36004 0.36315 0.37839 Eigenvalues --- 0.38617 0.39875 0.40129 0.41607 0.41759 Eigenvalues --- 0.42028 0.42178 0.45053 0.45343 0.45724 Eigenvalues --- 0.45937 0.46394 0.46417 0.46470 0.46727 Eigenvalues --- 0.47493 0.54787 0.55255 0.62171 0.65238 Eigenvalues --- 0.96869 0.97826 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D5 D14 1 0.64548 0.37122 -0.24414 0.22716 -0.21890 D6 D52 A24 D25 D51 1 0.17229 -0.15506 0.15186 -0.13184 -0.12779 RFO step: Lambda0=8.474962592D-05 Lambda=-7.73390073D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06246170 RMS(Int)= 0.01818936 Iteration 2 RMS(Cart)= 0.01844096 RMS(Int)= 0.00081432 Iteration 3 RMS(Cart)= 0.00044935 RMS(Int)= 0.00076984 Iteration 4 RMS(Cart)= 0.00000269 RMS(Int)= 0.00076984 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67868 0.00066 0.00000 0.01323 0.01427 2.69295 R2 3.60422 0.00129 0.00000 -0.06287 -0.06259 3.54163 R3 2.05759 -0.00020 0.00000 -0.00076 -0.00076 2.05683 R4 2.85845 -0.00077 0.00000 -0.00008 -0.00008 2.85837 R5 2.67155 0.00278 0.00000 -0.00179 -0.00058 2.67097 R6 2.05915 -0.00005 0.00000 -0.00060 -0.00060 2.05855 R7 2.59719 0.00076 0.00000 0.00975 0.01048 2.60767 R8 2.06248 0.00010 0.00000 -0.00022 -0.00022 2.06226 R9 6.42495 0.00054 0.00000 -0.16961 -0.17072 6.25423 R10 2.06209 -0.00043 0.00000 -0.00119 -0.00119 2.06090 R11 2.74706 0.00053 0.00000 0.00121 0.00121 2.74827 R12 2.38473 -0.00021 0.00000 0.00378 0.00295 2.38768 R13 2.67051 0.00105 0.00000 -0.00161 -0.00161 2.66890 R14 2.81174 0.00041 0.00000 0.00453 0.00453 2.81627 R15 2.29681 0.00061 0.00000 0.00097 0.00097 2.29777 R16 2.54650 0.00044 0.00000 0.00071 0.00071 2.54721 R17 2.71590 0.00013 0.00000 0.00282 0.00282 2.71872 R18 2.06030 0.00001 0.00000 0.00020 0.00020 2.06050 R19 2.06612 -0.00007 0.00000 -0.00042 -0.00042 2.06569 R20 2.06629 -0.00006 0.00000 -0.00073 -0.00073 2.06556 R21 2.32000 0.00023 0.00000 -0.00023 -0.00023 2.31977 R22 2.57545 0.00082 0.00000 0.00556 0.00556 2.58101 R23 2.70624 0.00067 0.00000 0.00161 0.00161 2.70785 R24 2.06150 0.00006 0.00000 0.00036 0.00036 2.06186 R25 2.06687 -0.00003 0.00000 -0.00070 -0.00070 2.06618 R26 2.06856 -0.00005 0.00000 0.00042 0.00042 2.06898 R27 2.66425 0.00013 0.00000 0.00126 0.00127 2.66552 R28 2.66419 0.00049 0.00000 0.00159 0.00159 2.66578 R29 2.62734 -0.00009 0.00000 -0.00064 -0.00064 2.62670 R30 2.04998 0.00014 0.00000 0.00105 0.00105 2.05103 R31 2.64134 0.00002 0.00000 -0.00000 -0.00000 2.64133 R32 2.05250 0.00002 0.00000 0.00023 0.00023 2.05273 R33 2.64115 0.00007 0.00000 0.00061 0.00061 2.64176 R34 2.05357 0.00001 0.00000 0.00006 0.00006 2.05363 R35 2.62855 0.00012 0.00000 0.00036 0.00036 2.62891 R36 2.05312 0.00003 0.00000 0.00006 0.00006 2.05319 R37 2.05355 -0.00024 0.00000 -0.00141 -0.00141 2.05214 R38 2.64628 0.00022 0.00000 0.00005 0.00005 2.64633 R39 2.65896 -0.00011 0.00000 -0.00103 -0.00103 2.65793 R40 2.63804 -0.00019 0.00000 0.00001 0.00001 2.63805 R41 2.04641 0.00015 0.00000 0.00064 0.00064 2.04705 R42 2.63496 0.00014 0.00000 0.00002 0.00002 2.63497 R43 2.05318 -0.00000 0.00000 -0.00002 -0.00002 2.05316 R44 2.63722 0.00026 0.00000 0.00111 0.00111 2.63834 R45 2.05413 -0.00000 0.00000 -0.00014 -0.00014 2.05399 R46 2.63390 -0.00011 0.00000 -0.00021 -0.00021 2.63369 R47 2.05431 0.00000 0.00000 -0.00003 -0.00003 2.05428 R48 2.05535 0.00006 0.00000 0.00026 0.00026 2.05561 A1 1.72444 -0.00062 0.00000 -0.00904 -0.00903 1.71541 A2 1.90835 -0.00020 0.00000 -0.01104 -0.01061 1.89774 A3 2.28111 0.00086 0.00000 -0.00774 -0.00833 2.27278 A4 1.69710 0.00070 0.00000 0.03401 0.03356 1.73066 A5 1.86012 -0.00039 0.00000 0.00799 0.00843 1.86854 A6 1.89328 -0.00038 0.00000 0.00130 0.00094 1.89422 A7 2.28973 0.00074 0.00000 0.00034 0.00009 2.28983 A8 1.95852 -0.00055 0.00000 -0.00338 -0.00345 1.95507 A9 1.96945 -0.00016 0.00000 0.00456 0.00489 1.97434 A10 2.32170 -0.00060 0.00000 -0.00618 -0.00711 2.31459 A11 1.96558 -0.00009 0.00000 -0.00047 -0.00009 1.96549 A12 1.98340 0.00069 0.00000 0.00548 0.00600 1.98940 A13 1.22161 -0.00037 0.00000 0.03254 0.03172 1.25334 A14 2.00507 -0.00037 0.00000 -0.00777 -0.00722 1.99785 A15 2.28323 0.00060 0.00000 0.00292 0.00176 2.28499 A16 1.78807 0.00001 0.00000 -0.00805 -0.00765 1.78042 A17 1.83992 0.00080 0.00000 0.01157 0.01188 1.85180 A18 1.98715 -0.00029 0.00000 -0.00051 -0.00080 1.98635 A19 1.70328 0.00120 0.00000 0.00801 0.01018 1.71346 A20 1.34969 -0.00054 0.00000 -0.01213 -0.00411 1.34559 A21 3.00689 0.00095 0.00000 0.03875 0.03727 3.04416 A22 2.11776 -0.00070 0.00000 0.01003 0.00806 2.12582 A23 1.84548 0.00099 0.00000 0.01674 0.01678 1.86226 A24 2.31985 -0.00030 0.00000 -0.02760 -0.02748 2.29237 A25 2.20338 0.00015 0.00000 -0.01125 -0.01128 2.19210 A26 1.93056 -0.00054 0.00000 0.00343 0.00340 1.93396 A27 2.14920 0.00039 0.00000 0.00772 0.00769 2.15689 A28 2.00417 0.00069 0.00000 0.00944 0.00944 2.01361 A29 1.83725 -0.00015 0.00000 0.00007 0.00007 1.83732 A30 1.93146 0.00004 0.00000 -0.00010 -0.00010 1.93136 A31 1.93057 -0.00001 0.00000 0.00070 0.00070 1.93127 A32 1.93154 0.00004 0.00000 -0.00098 -0.00098 1.93057 A33 1.93029 0.00006 0.00000 0.00055 0.00055 1.93084 A34 1.90243 0.00001 0.00000 -0.00024 -0.00024 1.90219 A35 2.17297 0.00045 0.00000 0.00384 0.00383 2.17680 A36 1.95549 -0.00010 0.00000 -0.00557 -0.00559 1.94990 A37 2.15438 -0.00036 0.00000 0.00148 0.00146 2.15584 A38 1.99969 0.00121 0.00000 0.00654 0.00654 2.00624 A39 1.83822 0.00025 0.00000 0.00067 0.00067 1.83889 A40 1.93710 -0.00003 0.00000 0.00130 0.00129 1.93840 A41 1.93821 0.00019 0.00000 0.00201 0.00201 1.94022 A42 1.92814 -0.00013 0.00000 -0.00015 -0.00015 1.92799 A43 1.92558 -0.00018 0.00000 -0.00317 -0.00317 1.92241 A44 1.89655 -0.00009 0.00000 -0.00065 -0.00065 1.89589 A45 2.12445 -0.00050 0.00000 -0.00648 -0.00648 2.11797 A46 2.08412 0.00059 0.00000 0.00704 0.00704 2.09116 A47 2.06868 -0.00008 0.00000 0.00002 0.00001 2.06869 A48 2.10473 0.00006 0.00000 0.00059 0.00058 2.10531 A49 2.07922 0.00001 0.00000 0.00068 0.00065 2.07987 A50 2.09860 -0.00007 0.00000 -0.00085 -0.00088 2.09772 A51 2.09774 0.00003 0.00000 -0.00041 -0.00041 2.09734 A52 2.08925 -0.00004 0.00000 -0.00022 -0.00023 2.08902 A53 2.09620 0.00001 0.00000 0.00064 0.00063 2.09683 A54 2.09287 0.00010 0.00000 0.00045 0.00045 2.09332 A55 2.09529 -0.00007 0.00000 -0.00049 -0.00050 2.09479 A56 2.09497 -0.00003 0.00000 0.00009 0.00008 2.09505 A57 2.09513 -0.00004 0.00000 0.00053 0.00052 2.09566 A58 2.09723 0.00000 0.00000 -0.00018 -0.00017 2.09706 A59 2.09077 0.00004 0.00000 -0.00033 -0.00033 2.09044 A60 2.10666 -0.00005 0.00000 -0.00092 -0.00092 2.10573 A61 2.08086 0.00011 0.00000 0.00198 0.00198 2.08284 A62 2.09520 -0.00006 0.00000 -0.00103 -0.00103 2.09418 A63 2.21427 -0.00042 0.00000 -0.00478 -0.00478 2.20949 A64 2.00649 0.00012 0.00000 0.00360 0.00360 2.01009 A65 2.06065 0.00030 0.00000 0.00153 0.00152 2.06217 A66 2.10405 -0.00013 0.00000 0.00005 0.00005 2.10410 A67 2.10982 0.00011 0.00000 -0.00092 -0.00092 2.10890 A68 2.06922 0.00002 0.00000 0.00089 0.00089 2.07011 A69 2.10859 -0.00006 0.00000 -0.00093 -0.00094 2.10766 A70 2.07712 -0.00001 0.00000 0.00039 0.00039 2.07751 A71 2.09747 0.00007 0.00000 0.00054 0.00054 2.09801 A72 2.08176 0.00007 0.00000 0.00017 0.00017 2.08193 A73 2.10129 -0.00004 0.00000 -0.00038 -0.00038 2.10091 A74 2.10007 -0.00002 0.00000 0.00025 0.00025 2.10031 A75 2.09276 0.00002 0.00000 0.00073 0.00073 2.09348 A76 2.10083 0.00007 0.00000 0.00050 0.00050 2.10133 A77 2.08946 -0.00009 0.00000 -0.00124 -0.00124 2.08822 A78 2.11822 -0.00020 0.00000 -0.00154 -0.00154 2.11667 A79 2.08010 0.00018 0.00000 0.00176 0.00176 2.08186 A80 2.08487 0.00001 0.00000 -0.00022 -0.00022 2.08464 D1 1.20725 -0.00033 0.00000 -0.03131 -0.03054 1.17671 D2 -1.51812 -0.00032 0.00000 -0.03682 -0.03618 -1.55431 D3 2.96865 0.00015 0.00000 -0.00045 -0.00009 2.96855 D4 0.24327 0.00015 0.00000 -0.00596 -0.00574 0.23754 D5 -0.90337 0.00034 0.00000 -0.02793 -0.02755 -0.93092 D6 2.65444 0.00034 0.00000 -0.03344 -0.03320 2.62124 D7 -1.14865 0.00006 0.00000 -0.02095 -0.01948 -1.16812 D8 1.97971 -0.00017 0.00000 -0.07721 -0.07731 1.90240 D9 -3.08501 0.00023 0.00000 -0.01510 -0.01384 -3.09885 D10 0.04335 0.00000 0.00000 -0.07136 -0.07167 -0.02832 D11 1.24716 0.00048 0.00000 -0.03117 -0.03015 1.21701 D12 -1.90767 0.00025 0.00000 -0.08743 -0.08798 -1.99565 D13 1.45929 -0.00011 0.00000 0.03165 0.03164 1.49092 D14 -1.74804 -0.00022 0.00000 0.03823 0.03822 -1.70983 D15 -0.59698 0.00060 0.00000 0.04265 0.04256 -0.55442 D16 2.47887 0.00049 0.00000 0.04923 0.04914 2.52801 D17 -2.40813 0.00013 0.00000 0.00059 0.00070 -2.40743 D18 0.66773 0.00001 0.00000 0.00718 0.00728 0.67500 D19 0.43638 0.00043 0.00000 -0.02270 -0.02219 0.41419 D20 -2.52099 0.00028 0.00000 -0.01481 -0.01443 -2.53542 D21 -3.12344 0.00036 0.00000 -0.01864 -0.01804 -3.14148 D22 0.20237 0.00020 0.00000 -0.01074 -0.01028 0.19210 D23 -1.09260 0.00011 0.00000 0.02877 0.02885 -1.06375 D24 -2.74751 0.00014 0.00000 0.02134 0.02170 -2.72581 D25 0.53764 0.00071 0.00000 0.07102 0.07107 0.60870 D26 1.86335 0.00021 0.00000 0.02032 0.02049 1.88384 D27 0.20844 0.00024 0.00000 0.01290 0.01335 0.22179 D28 -2.78960 0.00080 0.00000 0.06257 0.06272 -2.72688 D29 0.64066 -0.00000 0.00000 -0.03092 -0.02912 0.61153 D30 -2.60403 0.00068 0.00000 0.02484 0.02131 -2.58272 D31 2.59928 -0.00043 0.00000 -0.03386 -0.03166 2.56763 D32 -0.64540 0.00025 0.00000 0.02190 0.01878 -0.62662 D33 -1.60042 -0.00042 0.00000 -0.03325 -0.03112 -1.63154 D34 1.43808 0.00026 0.00000 0.02250 0.01932 1.45740 D35 0.51173 -0.00029 0.00000 -0.03743 -0.03711 0.47462 D36 -2.74845 -0.00021 0.00000 -0.03160 -0.03128 -2.77972 D37 1.84969 -0.00006 0.00000 0.01539 0.01497 1.86467 D38 -1.41048 0.00001 0.00000 0.02123 0.02080 -1.38968 D39 -2.48748 0.00028 0.00000 0.01232 0.01242 -2.47506 D40 0.53553 0.00036 0.00000 0.01815 0.01825 0.55379 D41 0.34798 0.00056 0.00000 0.03347 0.03270 0.38068 D42 -2.77622 0.00085 0.00000 0.10689 0.10603 -2.67020 D43 -0.49652 0.00019 0.00000 0.32138 0.32166 -0.17486 D44 2.66247 0.00048 0.00000 0.39479 0.39498 3.05745 D45 -1.61892 -0.00037 0.00000 -0.04372 -0.04334 -1.66226 D46 1.55009 0.00009 0.00000 -0.03366 -0.03327 1.51681 D47 -0.75626 -0.00003 0.00000 -0.34044 -0.34082 -1.09709 D48 2.41275 0.00043 0.00000 -0.33038 -0.33075 2.08199 D49 -0.20058 -0.00028 0.00000 -0.12145 -0.12147 -0.32205 D50 2.95009 -0.00002 0.00000 -0.10788 -0.10795 2.84214 D51 2.92558 -0.00055 0.00000 -0.18658 -0.18651 2.73907 D52 -0.20694 -0.00029 0.00000 -0.17300 -0.17299 -0.37993 D53 3.13893 -0.00014 0.00000 -0.01610 -0.01616 3.12277 D54 0.00608 0.00012 0.00000 -0.00291 -0.00285 0.00323 D55 -3.13061 -0.00006 0.00000 -0.02217 -0.02217 3.13040 D56 -1.04315 -0.00008 0.00000 -0.02334 -0.02334 -1.06649 D57 1.06707 -0.00004 0.00000 -0.02324 -0.02324 1.04383 D58 3.09102 -0.00011 0.00000 -0.00052 -0.00051 3.09051 D59 -0.02350 0.00033 0.00000 0.00937 0.00937 -0.01413 D60 -3.12129 0.00014 0.00000 0.03879 0.03879 -3.08249 D61 -1.03432 0.00011 0.00000 0.03971 0.03971 -0.99462 D62 1.07739 0.00011 0.00000 0.04112 0.04113 1.11852 D63 3.03472 0.00008 0.00000 0.00045 0.00042 3.03515 D64 -0.06857 -0.00008 0.00000 -0.01217 -0.01219 -0.08076 D65 0.01070 -0.00004 0.00000 -0.00580 -0.00580 0.00489 D66 -3.09260 -0.00020 0.00000 -0.01841 -0.01841 -3.11101 D67 -3.06059 0.00003 0.00000 0.00447 0.00445 -3.05614 D68 0.11387 0.00002 0.00000 0.00342 0.00340 0.11727 D69 -0.03379 0.00008 0.00000 0.00965 0.00965 -0.02413 D70 3.14068 0.00006 0.00000 0.00860 0.00860 -3.13390 D71 0.01271 -0.00002 0.00000 -0.00182 -0.00183 0.01088 D72 -3.12800 -0.00009 0.00000 -0.00577 -0.00576 -3.13377 D73 3.11558 0.00014 0.00000 0.01096 0.01095 3.12652 D74 -0.02514 0.00008 0.00000 0.00702 0.00701 -0.01813 D75 -0.01353 0.00005 0.00000 0.00579 0.00579 -0.00774 D76 3.13993 -0.00000 0.00000 0.00140 0.00140 3.14134 D77 3.12718 0.00011 0.00000 0.00975 0.00974 3.13693 D78 -0.00254 0.00006 0.00000 0.00536 0.00536 0.00282 D79 -0.00945 -0.00001 0.00000 -0.00198 -0.00198 -0.01143 D80 -3.13980 -0.00003 0.00000 -0.00415 -0.00415 3.13923 D81 3.12028 0.00004 0.00000 0.00240 0.00240 3.12268 D82 -0.01007 0.00002 0.00000 0.00023 0.00023 -0.00984 D83 0.03340 -0.00005 0.00000 -0.00584 -0.00584 0.02756 D84 -3.14134 -0.00004 0.00000 -0.00471 -0.00472 3.13712 D85 -3.11940 -0.00004 0.00000 -0.00368 -0.00368 -3.12307 D86 -0.01095 -0.00002 0.00000 -0.00255 -0.00256 -0.01351 D87 3.09113 -0.00016 0.00000 -0.00062 -0.00063 3.09050 D88 -0.03576 -0.00008 0.00000 -0.00181 -0.00182 -0.03758 D89 0.01708 -0.00004 0.00000 -0.00744 -0.00745 0.00963 D90 -3.10981 0.00004 0.00000 -0.00863 -0.00863 -3.11845 D91 -3.11142 0.00008 0.00000 -0.00385 -0.00387 -3.11529 D92 0.02958 0.00014 0.00000 0.00049 0.00047 0.03006 D93 -0.02942 -0.00005 0.00000 0.00186 0.00186 -0.02756 D94 3.11158 0.00001 0.00000 0.00620 0.00620 3.11779 D95 0.00082 0.00011 0.00000 0.00766 0.00765 0.00848 D96 -3.13914 0.00004 0.00000 0.00227 0.00227 -3.13686 D97 3.12805 0.00003 0.00000 0.00880 0.00879 3.13685 D98 -0.01191 -0.00004 0.00000 0.00342 0.00341 -0.00849 D99 -0.00712 -0.00007 0.00000 -0.00197 -0.00197 -0.00910 D100 -3.13619 -0.00008 0.00000 -0.00597 -0.00597 3.14103 D101 3.13282 -0.00000 0.00000 0.00347 0.00347 3.13628 D102 0.00375 -0.00001 0.00000 -0.00052 -0.00052 0.00322 D103 -0.00496 -0.00003 0.00000 -0.00364 -0.00363 -0.00859 D104 -3.12838 0.00001 0.00000 -0.00302 -0.00302 -3.13140 D105 3.12412 -0.00002 0.00000 0.00035 0.00035 3.12447 D106 0.00070 0.00002 0.00000 0.00097 0.00097 0.00166 D107 0.02365 0.00008 0.00000 0.00368 0.00367 0.02732 D108 -3.11736 0.00002 0.00000 -0.00067 -0.00068 -3.11804 D109 -3.13600 0.00005 0.00000 0.00308 0.00308 -3.13292 D110 0.00618 -0.00001 0.00000 -0.00127 -0.00127 0.00491 Item Value Threshold Converged? Maximum Force 0.002777 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.404022 0.001800 NO RMS Displacement 0.078769 0.001200 NO Predicted change in Energy=-5.519125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349404 -0.203371 -0.336197 2 6 0 0.247868 -0.633061 1.018728 3 6 0 1.209054 -0.683957 2.053752 4 6 0 2.384519 0.005142 2.271935 5 6 0 2.677324 -1.662807 -0.571588 6 6 0 1.481228 -1.558306 -0.965137 7 6 0 0.656892 -2.427926 -1.851278 8 8 0 -0.558041 -2.475188 -1.865058 9 8 0 1.441741 -3.193903 -2.634980 10 6 0 0.744066 -4.092326 -3.515835 11 1 0 1.524287 -4.613375 -4.071418 12 1 0 0.139915 -4.801444 -2.943944 13 1 0 0.092518 -3.537241 -4.195627 14 6 0 3.998343 -1.656691 -0.072066 15 8 0 4.860365 -0.840589 -0.384833 16 8 0 4.223396 -2.704417 0.774731 17 6 0 5.563789 -2.802762 1.271700 18 1 0 5.583280 -3.713491 1.872256 19 1 0 6.283136 -2.870504 0.451080 20 1 0 5.820297 -1.937112 1.891026 21 1 0 3.099077 -0.512210 2.913124 22 6 0 2.752340 1.380009 1.972761 23 6 0 1.781239 2.400519 1.901209 24 6 0 2.159830 3.728163 1.739632 25 6 0 3.512182 4.064959 1.632999 26 6 0 4.487345 3.065411 1.698234 27 6 0 4.113832 1.738096 1.882755 28 1 0 4.872239 0.962238 1.929062 29 1 0 5.539455 3.323042 1.613543 30 1 0 3.805505 5.103683 1.506492 31 1 0 1.399599 4.502695 1.693729 32 1 0 0.732056 2.140061 1.998083 33 1 0 1.065496 -1.537727 2.718136 34 1 0 -0.575906 -1.330610 1.165291 35 1 0 -0.562695 -0.482195 -0.860608 36 6 0 0.855553 1.100518 -0.912042 37 6 0 2.186446 1.422956 -1.204986 38 6 0 2.507015 2.647814 -1.793005 39 6 0 1.511886 3.577944 -2.091065 40 6 0 0.180674 3.269144 -1.805150 41 6 0 -0.141437 2.037745 -1.237464 42 1 0 -1.183389 1.796890 -1.038472 43 1 0 -0.610575 3.977042 -2.038685 44 1 0 1.768626 4.529949 -2.548418 45 1 0 3.547265 2.870552 -2.013719 46 1 0 2.986630 0.724409 -0.992443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425049 0.000000 3 C 2.584921 1.413415 0.000000 4 C 3.314743 2.557950 1.379920 0.000000 5 C 2.757639 3.080866 3.163286 3.309594 0.000000 6 C 1.874150 2.512563 3.154720 3.706608 1.263506 7 C 2.708997 3.409659 4.312259 5.089735 2.511008 8 O 2.884793 3.515558 4.657060 5.650258 3.577795 9 O 3.926944 4.618748 5.323362 5.933004 2.851054 10 C 5.038833 5.724945 6.546259 7.278642 4.278860 11 H 5.897488 6.586481 7.284052 7.893594 4.720610 12 H 5.290228 5.752377 6.563058 7.439551 4.681620 13 H 5.106455 5.970586 6.960074 7.722118 4.829947 14 C 3.936580 4.037786 3.639430 3.295521 1.412321 15 O 4.556005 4.825783 4.393553 3.728739 2.340211 16 O 4.743121 4.489418 3.847651 3.600667 2.299535 17 C 6.044168 5.747226 4.905574 4.358045 3.609555 18 H 6.677698 6.219660 5.323990 4.921387 4.315351 19 H 6.553059 6.461643 5.752900 5.175333 3.937799 20 H 6.156058 5.789078 4.781260 3.965100 4.002248 21 H 4.267805 3.425307 2.083316 1.090582 3.693909 22 C 3.689509 3.351866 2.578419 1.454323 3.967122 23 C 3.719728 3.511781 3.140805 2.497842 4.840279 24 C 4.800382 4.816179 4.524318 3.767588 5.888301 25 C 5.665645 5.753648 5.294680 4.261687 6.193908 26 C 5.652115 5.666885 4.993130 3.757161 5.548361 27 C 4.781627 4.616775 3.785937 2.478934 4.433226 28 H 5.190961 4.975791 4.018013 2.687442 4.238132 29 H 6.570669 6.633660 5.916265 4.625533 6.150225 30 H 6.595829 6.767934 6.366933 5.347918 7.167747 31 H 5.231688 5.306420 5.202622 4.640298 6.691610 32 H 3.329709 2.980567 2.864560 2.713578 4.984885 33 H 3.409141 2.091631 1.091301 2.078307 3.665504 34 H 2.093163 1.089338 2.096092 3.431182 3.702784 35 H 1.088427 2.052237 3.416620 4.328555 3.460506 36 C 1.512584 2.665042 3.479260 3.698012 3.327269 37 C 2.602779 3.595858 4.001719 3.760108 3.188117 38 C 3.860936 4.875831 5.251946 4.849995 4.483560 39 C 4.327733 5.385269 5.952732 5.706327 5.579653 40 C 3.774209 4.817262 5.619226 5.668621 5.663840 41 C 2.464915 3.517835 4.479240 4.777845 4.699243 42 H 2.616044 3.490735 4.630360 5.186436 5.205054 43 H 4.614746 5.598013 6.464055 6.582403 6.691080 44 H 5.414096 6.457082 6.976956 6.639955 6.563826 45 H 4.742298 5.688326 5.886093 5.284826 4.836102 46 H 2.871653 3.659010 3.797707 3.396476 2.443683 6 7 8 9 10 6 C 0.000000 7 C 1.490307 0.000000 8 O 2.410218 1.215930 0.000000 9 O 2.337758 1.347924 2.260190 0.000000 10 C 3.670249 2.355542 2.652487 1.438687 0.000000 11 H 4.357096 3.233819 3.711598 2.021155 1.090371 12 H 4.028988 2.663601 2.657556 2.091507 1.093118 13 H 4.034943 2.654255 2.642487 2.091388 1.093048 14 C 2.672663 3.863379 4.964413 3.932908 5.327493 15 O 3.502919 4.726446 5.849967 4.721042 6.109082 16 O 3.443864 4.437603 5.466550 4.427565 5.695699 17 C 4.818653 5.828476 6.886462 5.692663 6.914709 18 H 5.433457 6.307668 7.294980 6.143085 7.252105 19 H 5.175506 6.095191 7.233428 5.750431 6.921746 20 H 5.208520 6.395818 7.421650 6.421527 7.723161 21 H 4.330434 5.686279 6.329204 6.381199 7.726243 22 C 4.345188 5.789175 6.367890 6.623414 8.006516 23 C 4.896758 6.217652 6.590108 7.210397 8.519222 24 C 5.976875 7.283605 7.672170 8.219969 9.528084 25 C 6.518910 7.902559 8.460299 8.671416 10.035650 26 C 6.124463 7.579457 8.297663 8.199479 9.614149 27 C 5.089928 6.576412 7.322860 7.202404 8.630987 28 H 5.121375 6.599495 7.463189 7.062033 8.499255 29 H 6.851740 8.301689 9.104921 8.792711 10.212441 30 H 7.476183 8.826864 9.372683 9.570220 10.916170 31 H 6.619060 7.819987 8.073919 8.830465 10.071925 32 H 4.797901 5.974089 6.155383 7.100712 8.321424 33 H 3.706718 4.673217 4.951805 5.616078 6.744753 34 H 2.970247 3.438544 3.239351 4.688797 5.593063 35 H 2.312263 2.500938 2.231808 3.810449 4.668073 36 C 2.731964 3.656713 3.961333 4.664138 5.810146 37 C 3.072911 4.193629 4.812841 4.890282 6.151327 38 C 4.407839 5.402730 5.970336 5.997448 7.176742 39 C 5.258300 6.071161 6.401257 6.794018 7.839169 40 C 5.069648 5.717126 5.791947 6.637009 7.578595 41 C 3.954590 4.577807 4.575369 5.641777 6.599460 42 H 4.285195 4.679354 4.396016 5.860730 6.673475 43 H 6.014002 6.531862 6.454780 7.482648 8.314550 44 H 6.297319 7.080536 7.412983 7.731251 8.736662 45 H 4.998281 6.037758 6.741853 6.449559 7.654799 46 H 2.734550 4.012791 4.854232 4.520816 5.881967 11 12 13 14 15 11 H 0.000000 12 H 1.795287 0.000000 13 H 1.795399 1.779655 0.000000 14 C 5.554975 5.746706 5.982951 0.000000 15 O 6.241333 6.672337 6.672814 1.227570 0.000000 16 O 5.866385 5.907697 6.516303 1.365812 2.285645 17 C 6.938646 7.154355 7.769552 2.360043 2.662523 18 H 7.253446 7.349125 8.185276 3.243892 3.724328 19 H 6.792439 7.279690 7.769182 2.639565 2.616024 20 H 7.821050 7.990499 8.509713 2.692932 2.702474 21 H 8.251263 7.839606 8.290027 3.321126 3.753198 22 C 8.600050 8.319201 8.324843 3.867219 3.864333 23 C 9.215910 8.833896 8.676415 5.026959 5.021134 24 C 10.185945 9.938317 9.606622 5.971519 5.716620 25 C 10.573816 10.532507 10.171550 5.990065 5.472992 26 C 10.051485 10.116194 9.881656 5.066689 4.442426 27 C 9.082902 9.047355 8.997049 3.919088 3.514099 28 H 8.848842 8.908485 8.977910 3.409838 2.933332 29 H 10.555902 10.767218 10.510902 5.478507 4.668028 30 H 11.434083 11.460998 10.998455 6.944904 6.326469 31 H 10.786806 10.471954 10.051544 6.914444 6.696865 32 H 9.114570 8.541590 8.426317 5.419362 5.621877 33 H 7.467807 6.600583 7.262566 4.049812 4.951308 34 H 6.527670 5.426316 5.835705 4.749856 5.674156 35 H 5.633067 4.846634 4.570007 4.775385 5.455675 36 C 6.563340 6.282827 5.733494 4.264375 4.481558 37 C 6.715071 6.779043 6.158898 3.748428 3.598073 38 C 7.673447 7.900587 7.060969 4.869749 4.437360 39 C 8.427316 8.533690 7.554445 6.136794 5.800601 40 C 8.311160 8.150639 7.214501 6.468542 6.388014 41 C 7.419119 7.054484 6.315531 5.669637 5.833507 42 H 7.590900 6.994281 6.328389 6.301707 6.626500 43 H 9.082120 8.856893 7.849279 7.539806 7.475024 44 H 9.272519 9.480720 8.402511 7.026982 6.563736 45 H 8.020956 8.445998 7.599724 4.946658 4.260290 46 H 6.333282 6.515151 6.066130 2.745960 2.515808 16 17 18 19 20 16 O 0.000000 17 C 1.432935 0.000000 18 H 2.017939 1.091088 0.000000 19 H 2.091618 1.093374 1.794482 0.000000 20 H 2.094031 1.094856 1.792220 1.777325 0.000000 21 H 3.262298 3.743756 4.183644 4.664917 3.237294 22 C 4.503533 5.088349 5.828212 5.731395 4.519108 23 C 5.770048 6.463598 7.199824 7.081923 5.926984 24 C 6.824033 7.379626 8.192424 7.886978 6.746650 25 C 6.860532 7.176714 8.053010 7.561466 6.435747 26 C 5.849226 5.981314 6.869124 6.325768 5.180653 27 C 4.579918 4.805742 5.646166 5.291009 4.052068 28 H 3.898440 3.884018 4.729825 4.343383 3.050655 29 H 6.226225 6.135383 7.041423 6.345423 5.274949 30 H 7.853441 8.102998 9.002046 8.416663 7.333489 31 H 7.794924 8.419518 9.221755 8.930687 7.813617 32 H 6.095491 6.950164 7.603570 7.636326 6.521120 33 H 3.887200 4.891537 5.085257 5.842911 4.842702 34 H 5.007312 6.314618 6.641798 7.065963 6.465752 35 H 5.524424 6.889526 7.462092 7.368171 7.101469 36 C 5.353979 6.493982 7.299205 6.861907 6.460114 37 C 5.010355 5.949547 6.884111 6.161106 5.837827 38 C 6.179450 6.960249 7.960134 7.053144 6.750664 39 C 7.418432 8.272818 9.243873 8.414857 8.052037 40 C 7.660471 8.678305 9.563925 8.945720 8.518930 41 C 6.751947 7.891515 8.690192 8.259372 7.818517 42 H 7.265176 8.486347 9.199154 8.930416 8.460281 43 H 8.713465 9.749214 10.620904 10.030507 9.579978 44 H 8.330982 9.097539 10.101893 9.173031 8.828793 45 H 6.269999 6.859070 7.911750 6.820554 6.597526 46 H 4.050844 4.920267 5.885919 5.086660 4.840223 21 22 23 24 25 21 H 0.000000 22 C 2.141261 0.000000 23 C 3.353305 1.410531 0.000000 24 C 4.498892 2.432950 1.389992 0.000000 25 C 4.770728 2.811007 2.416291 1.397733 0.000000 26 C 4.025247 2.434376 2.793974 2.420388 1.397961 27 C 2.674933 1.410669 2.424899 2.792664 2.416330 28 H 2.507285 2.161114 3.409356 3.878580 3.400630 29 H 4.727950 3.416493 3.880462 3.406154 2.158855 30 H 5.832316 3.897732 3.400081 2.157465 1.086734 31 H 5.433637 3.414518 2.146588 1.086259 2.158312 32 H 3.670780 2.158673 1.085361 2.151140 3.401120 33 H 2.285860 3.451696 4.085271 5.466684 6.209178 34 H 4.150927 4.367686 4.474263 5.779732 6.785527 35 H 5.258376 4.741860 4.629438 5.648053 6.595400 36 C 4.718705 3.463813 3.234390 3.954369 4.724704 37 C 4.640754 3.228027 3.281504 3.739715 4.097794 38 C 5.699468 3.981018 3.772946 3.710420 3.841375 39 C 6.655106 4.783756 4.170987 3.888012 4.255234 40 C 6.714002 4.945191 4.129578 4.085736 4.853157 41 C 5.850690 4.371739 3.698588 4.125099 5.069328 42 H 6.267899 4.973055 4.218425 4.756553 5.859120 43 H 7.644299 5.843414 4.871239 4.691777 5.521424 44 H 7.551285 5.597399 4.932931 4.379872 4.554168 45 H 5.993140 4.329624 4.320467 4.092446 3.837498 46 H 4.098210 3.045839 3.554650 4.143715 4.281172 26 27 28 29 30 26 C 0.000000 27 C 1.391159 0.000000 28 H 2.150526 1.085947 0.000000 29 H 1.086499 2.148704 2.473484 0.000000 30 H 2.157829 3.400561 4.297448 2.487715 0.000000 31 H 3.405875 3.878891 4.964820 4.305394 2.486891 32 H 3.879224 3.407534 4.305014 4.965722 4.297767 33 H 5.825644 4.552058 4.622094 6.698023 7.285881 34 H 6.726480 5.650252 5.960099 7.697729 7.791874 35 H 6.681024 5.858808 6.277511 7.605095 7.475718 36 C 4.885106 4.339790 4.921865 5.766899 5.529634 37 C 4.052220 3.653530 4.153072 4.774631 4.849868 38 C 4.035449 4.113473 4.721147 4.610443 4.313241 39 C 4.845084 5.093762 5.856220 5.478175 4.531113 40 C 5.555414 5.604863 6.424713 6.356642 5.241365 41 C 5.576741 5.285155 6.026653 6.484809 5.701545 42 H 6.423078 6.049593 6.795111 7.386403 6.503905 43 H 6.386269 6.535335 7.409002 7.182573 5.774025 44 H 5.250748 5.738443 6.512204 5.744361 4.573876 45 H 3.834099 4.097068 4.576324 4.163003 4.176775 46 H 3.869391 3.250372 3.485294 4.478947 5.108158 31 32 33 34 35 31 H 0.000000 32 H 2.473920 0.000000 33 H 6.135774 3.762417 0.000000 34 H 6.181368 3.801298 2.269014 0.000000 35 H 5.935011 4.089587 4.070940 2.196417 0.000000 36 C 4.319819 3.092690 4.492505 3.503536 2.125806 37 C 4.301914 3.590146 5.041137 4.564091 3.362435 38 C 4.101739 4.216710 6.320373 5.838130 4.482124 39 C 3.897748 4.404177 7.035465 6.249530 4.722567 40 C 3.905071 4.005426 6.659507 5.527538 3.939201 41 C 4.128275 3.352942 5.466942 4.160265 2.582552 42 H 4.632292 3.606573 5.503567 3.873869 2.368781 43 H 4.271771 4.633860 7.473235 6.199825 4.612478 44 H 4.258255 5.239916 8.065214 7.323566 5.779736 45 H 4.584924 4.955156 6.926944 6.690022 5.427923 46 H 4.899963 4.003801 4.751464 4.644414 3.751130 36 37 38 39 40 36 C 0.000000 37 C 1.400378 0.000000 38 C 2.428486 1.395996 0.000000 39 C 2.821083 2.425724 1.394369 0.000000 40 C 2.440501 2.791367 2.407916 1.396148 0.000000 41 C 1.406514 2.407916 2.774005 2.415435 1.393689 42 H 2.158287 3.394604 3.861667 3.397736 2.148487 43 H 3.419540 3.878368 3.398025 2.160293 1.087076 44 H 3.907996 3.410687 2.158310 1.086923 2.159553 45 H 3.404706 2.145090 1.086484 2.156189 3.396514 46 H 2.165505 1.083253 2.137853 3.394776 3.874217 41 42 43 44 45 41 C 0.000000 42 H 1.087783 0.000000 43 H 2.150098 2.466091 0.000000 44 H 3.402650 4.296969 2.495222 0.000000 45 H 3.860396 4.948024 4.302624 2.490593 0.000000 46 H 3.401424 4.305971 4.961263 4.287975 2.441976 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.661855 1.333790 1.081826 2 6 0 -0.540299 0.504848 2.234581 3 6 0 -0.017885 -0.798911 2.392821 4 6 0 0.892735 -1.535498 1.663169 5 6 0 -1.673782 -0.826022 -0.302294 6 6 0 -1.938202 0.321829 0.154835 7 6 0 -3.211984 1.094151 0.199735 8 8 0 -3.469023 1.990644 0.979938 9 8 0 -4.075383 0.648437 -0.734491 10 6 0 -5.351387 1.312445 -0.761452 11 1 0 -5.905104 0.837711 -1.571965 12 1 0 -5.874112 1.182145 0.189699 13 1 0 -5.225981 2.380908 -0.954882 14 6 0 -1.246513 -2.083395 -0.783030 15 8 0 -0.481705 -2.247134 -1.729173 16 8 0 -1.825945 -3.111130 -0.094944 17 6 0 -1.490857 -4.421023 -0.569496 18 1 0 -2.077601 -5.108658 0.041539 19 1 0 -1.748128 -4.533866 -1.626163 20 1 0 -0.422243 -4.624834 -0.446062 21 1 0 0.797269 -2.615583 1.780095 22 6 0 2.083437 -1.126757 0.935011 23 6 0 2.811955 0.022743 1.305830 24 6 0 4.015383 0.330213 0.681890 25 6 0 4.511119 -0.493499 -0.332705 26 6 0 3.799805 -1.634652 -0.714932 27 6 0 2.606487 -1.958359 -0.077336 28 1 0 2.052927 -2.842862 -0.378178 29 1 0 4.180832 -2.276197 -1.504691 30 1 0 5.452127 -0.250740 -0.819081 31 1 0 4.567586 1.215356 0.984465 32 1 0 2.433620 0.654361 2.103283 33 1 0 -0.556264 -1.378308 3.144741 34 1 0 -1.256005 0.775892 3.009796 35 1 0 -1.275256 2.196578 1.334825 36 6 0 0.380635 1.764073 0.073867 37 6 0 0.787114 1.053041 -1.062032 38 6 0 1.721443 1.598654 -1.944155 39 6 0 2.275817 2.856060 -1.707806 40 6 0 1.878886 3.576334 -0.579585 41 6 0 0.930452 3.040542 0.289764 42 1 0 0.610875 3.618213 1.154310 43 1 0 2.292373 4.562268 -0.382873 44 1 0 3.003191 3.274649 -2.398539 45 1 0 2.015872 1.027312 -2.820128 46 1 0 0.375445 0.075473 -1.281866 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2721184 0.1806242 0.1358001 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.1344927523 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 3.92D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999970 -0.000811 0.003394 0.006962 Ang= -0.89 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12340397 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.002832323 -0.001924323 -0.000559286 2 6 -0.000390276 0.000534657 0.000780305 3 6 0.000545331 0.000559807 0.000114484 4 6 -0.001613030 -0.000525145 0.000035016 5 6 0.001564456 -0.000328614 0.001564590 6 6 -0.003576378 0.000526609 -0.001275130 7 6 -0.000626444 -0.000324126 -0.000062005 8 8 0.000799284 -0.000177929 -0.000363745 9 8 -0.000205171 0.000071831 -0.000233540 10 6 -0.000163166 0.000702058 0.000799531 11 1 0.000021868 0.000171690 0.000139189 12 1 -0.000046098 -0.000054602 0.000223919 13 1 -0.000046771 0.000223407 -0.000066637 14 6 -0.000121215 -0.000588157 -0.000480841 15 8 0.000692502 0.000397257 0.000521998 16 8 0.000398804 0.000131475 0.000275963 17 6 -0.000346476 0.000167498 -0.000324675 18 1 0.000007887 0.000018249 -0.000053541 19 1 0.000025868 0.000022308 -0.000155691 20 1 -0.000121276 0.000126708 0.000038007 21 1 0.000361991 -0.000062264 -0.000241652 22 6 -0.000594418 -0.000053270 -0.000591871 23 6 -0.000254786 -0.000246929 -0.000755977 24 6 0.000044879 0.000014595 -0.000281398 25 6 0.000189332 -0.000023726 -0.000197454 26 6 -0.000238237 0.000069832 0.000015310 27 6 -0.000122303 0.000020579 0.000337294 28 1 0.000034627 -0.000247274 -0.000078721 29 1 -0.000010237 0.000007248 0.000005524 30 1 0.000032269 -0.000004948 0.000025705 31 1 0.000063960 0.000021263 0.000123504 32 1 0.000288966 -0.000012112 0.000242805 33 1 0.000229083 -0.000087440 -0.000031516 34 1 0.000154587 -0.000085978 0.000109571 35 1 -0.000010731 -0.000298612 -0.000483421 36 6 0.000253842 0.000737518 0.000824431 37 6 -0.000098158 0.000163603 -0.000105953 38 6 -0.000037981 0.000017545 0.000392323 39 6 -0.000322017 -0.000010901 0.000132628 40 6 0.000163819 0.000067281 -0.000311744 41 6 0.000176404 0.000087775 0.000135569 42 1 0.000009484 -0.000037427 0.000037647 43 1 0.000037188 0.000047488 -0.000063737 44 1 -0.000044795 0.000002950 -0.000050944 45 1 -0.000002115 0.000006168 -0.000011346 46 1 0.000063324 0.000176378 -0.000094487 ------------------------------------------------------------------- Cartesian Forces: Max 0.003576378 RMS 0.000574472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490398 RMS 0.000522672 Search for a saddle point. Step number 68 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 49 50 54 55 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01772 -0.00011 0.00218 0.00559 0.00789 Eigenvalues --- 0.01002 0.01198 0.01391 0.01500 0.01669 Eigenvalues --- 0.01727 0.01824 0.01951 0.01993 0.02074 Eigenvalues --- 0.02112 0.02127 0.02137 0.02146 0.02149 Eigenvalues --- 0.02153 0.02156 0.02158 0.02160 0.02167 Eigenvalues --- 0.02176 0.02239 0.02279 0.02301 0.02366 Eigenvalues --- 0.02440 0.02558 0.02852 0.03380 0.04525 Eigenvalues --- 0.04773 0.05202 0.05780 0.06458 0.06769 Eigenvalues --- 0.07227 0.07927 0.08345 0.09570 0.10167 Eigenvalues --- 0.10175 0.10636 0.10644 0.13916 0.15603 Eigenvalues --- 0.15960 0.15995 0.15997 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16009 Eigenvalues --- 0.16012 0.16022 0.16025 0.16027 0.16064 Eigenvalues --- 0.16078 0.16139 0.18332 0.20703 0.21682 Eigenvalues --- 0.22002 0.22010 0.22037 0.22047 0.23529 Eigenvalues --- 0.23835 0.24752 0.24943 0.25055 0.25155 Eigenvalues --- 0.25310 0.26105 0.28625 0.29619 0.31656 Eigenvalues --- 0.32086 0.32756 0.34412 0.34430 0.34443 Eigenvalues --- 0.34453 0.34461 0.34475 0.34756 0.34762 Eigenvalues --- 0.34778 0.34780 0.34891 0.35140 0.35150 Eigenvalues --- 0.35154 0.35175 0.35180 0.35183 0.35188 Eigenvalues --- 0.35213 0.35468 0.36003 0.36244 0.37846 Eigenvalues --- 0.38768 0.39889 0.40142 0.41608 0.41757 Eigenvalues --- 0.42027 0.42187 0.45062 0.45343 0.45727 Eigenvalues --- 0.45937 0.46394 0.46416 0.46470 0.46725 Eigenvalues --- 0.47476 0.54795 0.55255 0.62261 0.65207 Eigenvalues --- 0.96872 0.97811 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D5 D14 1 -0.67727 -0.34884 0.24336 -0.22905 0.21492 D6 A24 D25 D28 D35 1 -0.17972 -0.16271 0.13116 0.11759 -0.09672 RFO step: Lambda0=1.392398316D-04 Lambda=-3.91588079D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04245804 RMS(Int)= 0.02792346 Iteration 2 RMS(Cart)= 0.01662317 RMS(Int)= 0.00365700 Iteration 3 RMS(Cart)= 0.00402640 RMS(Int)= 0.00120650 Iteration 4 RMS(Cart)= 0.00031203 RMS(Int)= 0.00120583 Iteration 5 RMS(Cart)= 0.00000167 RMS(Int)= 0.00120583 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00120583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69295 0.00010 0.00000 0.00142 0.00049 2.69345 R2 3.54163 -0.00157 0.00000 -0.02863 -0.02814 3.51349 R3 2.05683 0.00032 0.00000 0.00160 0.00160 2.05843 R4 2.85837 0.00081 0.00000 0.00309 0.00309 2.86146 R5 2.67097 -0.00117 0.00000 0.00228 0.00136 2.67233 R6 2.05855 -0.00005 0.00000 -0.00033 -0.00033 2.05822 R7 2.60767 -0.00185 0.00000 -0.01704 -0.01723 2.59044 R8 2.06226 0.00002 0.00000 -0.00021 -0.00021 2.06205 R9 6.25423 -0.00069 0.00000 0.12421 0.12452 6.37875 R10 2.06090 0.00012 0.00000 0.00030 0.00030 2.06121 R11 2.74827 -0.00033 0.00000 -0.00213 -0.00213 2.74615 R12 2.38768 0.00218 0.00000 0.00279 0.00353 2.39121 R13 2.66890 0.00044 0.00000 0.00417 0.00417 2.67307 R14 2.81627 -0.00047 0.00000 -0.00058 -0.00058 2.81569 R15 2.29777 -0.00079 0.00000 -0.00080 -0.00080 2.29698 R16 2.54721 -0.00139 0.00000 -0.00481 -0.00481 2.54240 R17 2.71872 -0.00121 0.00000 -0.00553 -0.00553 2.71320 R18 2.06050 -0.00014 0.00000 -0.00073 -0.00073 2.05977 R19 2.06569 0.00018 0.00000 0.00073 0.00073 2.06642 R20 2.06556 0.00018 0.00000 0.00082 0.00082 2.06638 R21 2.31977 0.00062 0.00000 -0.00001 -0.00001 2.31976 R22 2.58101 -0.00050 0.00000 -0.00090 -0.00090 2.58011 R23 2.70785 -0.00060 0.00000 -0.00463 -0.00463 2.70323 R24 2.06186 -0.00004 0.00000 -0.00036 -0.00036 2.06149 R25 2.06618 0.00013 0.00000 0.00122 0.00122 2.06740 R26 2.06898 0.00009 0.00000 0.00043 0.00043 2.06941 R27 2.66552 -0.00018 0.00000 0.00007 0.00007 2.66559 R28 2.66578 -0.00023 0.00000 -0.00137 -0.00137 2.66441 R29 2.62670 0.00019 0.00000 0.00064 0.00064 2.62734 R30 2.05103 -0.00025 0.00000 -0.00078 -0.00078 2.05026 R31 2.64133 0.00007 0.00000 0.00006 0.00006 2.64140 R32 2.05273 -0.00003 0.00000 -0.00016 -0.00016 2.05257 R33 2.64176 -0.00021 0.00000 -0.00043 -0.00043 2.64134 R34 2.05363 0.00000 0.00000 0.00007 0.00007 2.05370 R35 2.62891 -0.00005 0.00000 0.00006 0.00006 2.62897 R36 2.05319 -0.00001 0.00000 -0.00012 -0.00012 2.05307 R37 2.05214 0.00020 0.00000 0.00048 0.00048 2.05262 R38 2.64633 0.00006 0.00000 -0.00041 -0.00041 2.64592 R39 2.65793 0.00008 0.00000 0.00047 0.00047 2.65840 R40 2.63805 -0.00003 0.00000 -0.00056 -0.00056 2.63749 R41 2.04705 -0.00009 0.00000 -0.00028 -0.00028 2.04677 R42 2.63497 0.00004 0.00000 0.00026 0.00026 2.63523 R43 2.05316 0.00000 0.00000 -0.00025 -0.00025 2.05291 R44 2.63834 -0.00045 0.00000 -0.00192 -0.00192 2.63642 R45 2.05399 0.00001 0.00000 0.00004 0.00004 2.05403 R46 2.63369 0.00006 0.00000 0.00072 0.00072 2.63441 R47 2.05428 0.00002 0.00000 0.00014 0.00014 2.05442 R48 2.05561 0.00001 0.00000 -0.00077 -0.00077 2.05484 A1 1.71541 0.00099 0.00000 -0.00123 -0.00100 1.71441 A2 1.89774 0.00025 0.00000 0.00351 0.00304 1.90077 A3 2.27278 -0.00165 0.00000 -0.00437 -0.00392 2.26886 A4 1.73066 -0.00111 0.00000 -0.02101 -0.02052 1.71014 A5 1.86854 0.00103 0.00000 0.01260 0.01188 1.88042 A6 1.89422 0.00062 0.00000 0.00448 0.00457 1.89879 A7 2.28983 -0.00044 0.00000 0.00468 0.00543 2.29525 A8 1.95507 0.00047 0.00000 0.00171 0.00144 1.95650 A9 1.97434 0.00002 0.00000 -0.00399 -0.00458 1.96975 A10 2.31459 -0.00093 0.00000 0.00599 0.00873 2.32332 A11 1.96549 0.00068 0.00000 -0.00120 -0.00263 1.96286 A12 1.98940 0.00023 0.00000 -0.00628 -0.00766 1.98173 A13 1.25334 0.00111 0.00000 -0.01934 -0.01936 1.23398 A14 1.99785 -0.00011 0.00000 0.00107 -0.00022 1.99763 A15 2.28499 -0.00036 0.00000 -0.00096 0.00027 2.28526 A16 1.78042 0.00014 0.00000 0.01227 0.01265 1.79307 A17 1.85180 -0.00176 0.00000 -0.00540 -0.00579 1.84601 A18 1.98635 0.00056 0.00000 0.00246 0.00242 1.98877 A19 1.71346 -0.00083 0.00000 -0.02301 -0.02260 1.69086 A20 1.34559 -0.00013 0.00000 -0.02394 -0.02537 1.32021 A21 3.04416 -0.00111 0.00000 -0.03221 -0.03529 3.00887 A22 2.12582 -0.00061 0.00000 0.00808 0.00761 2.13343 A23 1.86226 -0.00086 0.00000 -0.00338 -0.00316 1.85910 A24 2.29237 0.00148 0.00000 -0.00381 -0.00359 2.28877 A25 2.19210 0.00019 0.00000 -0.00250 -0.00250 2.18960 A26 1.93396 0.00057 0.00000 0.00457 0.00457 1.93853 A27 2.15689 -0.00076 0.00000 -0.00197 -0.00198 2.15491 A28 2.01361 -0.00249 0.00000 -0.01632 -0.01632 1.99728 A29 1.83732 -0.00020 0.00000 -0.00399 -0.00399 1.83333 A30 1.93136 -0.00015 0.00000 -0.00130 -0.00130 1.93006 A31 1.93127 -0.00015 0.00000 -0.00199 -0.00199 1.92928 A32 1.93057 0.00017 0.00000 0.00262 0.00261 1.93318 A33 1.93084 0.00014 0.00000 0.00195 0.00194 1.93278 A34 1.90219 0.00018 0.00000 0.00252 0.00252 1.90471 A35 2.17680 0.00038 0.00000 0.00742 0.00740 2.18420 A36 1.94990 0.00061 0.00000 -0.00073 -0.00075 1.94915 A37 2.15584 -0.00098 0.00000 -0.00713 -0.00715 2.14869 A38 2.00624 -0.00139 0.00000 -0.01240 -0.01240 1.99384 A39 1.83889 0.00007 0.00000 -0.00048 -0.00048 1.83841 A40 1.93840 -0.00010 0.00000 -0.00154 -0.00154 1.93686 A41 1.94022 -0.00022 0.00000 -0.00163 -0.00163 1.93858 A42 1.92799 0.00005 0.00000 0.00054 0.00054 1.92852 A43 1.92241 0.00009 0.00000 0.00191 0.00191 1.92432 A44 1.89589 0.00011 0.00000 0.00118 0.00118 1.89708 A45 2.11797 0.00067 0.00000 0.00026 0.00026 2.11823 A46 2.09116 -0.00073 0.00000 -0.00138 -0.00139 2.08978 A47 2.06869 0.00009 0.00000 0.00056 0.00056 2.06925 A48 2.10531 -0.00012 0.00000 -0.00024 -0.00025 2.10506 A49 2.07987 -0.00005 0.00000 -0.00066 -0.00067 2.07920 A50 2.09772 0.00017 0.00000 0.00071 0.00070 2.09842 A51 2.09734 0.00003 0.00000 -0.00024 -0.00024 2.09709 A52 2.08902 0.00003 0.00000 0.00056 0.00056 2.08958 A53 2.09683 -0.00006 0.00000 -0.00031 -0.00031 2.09652 A54 2.09332 -0.00007 0.00000 -0.00040 -0.00041 2.09291 A55 2.09479 0.00007 0.00000 0.00042 0.00042 2.09521 A56 2.09505 0.00000 0.00000 -0.00006 -0.00007 2.09499 A57 2.09566 0.00004 0.00000 0.00078 0.00077 2.09643 A58 2.09706 -0.00003 0.00000 -0.00045 -0.00044 2.09661 A59 2.09044 -0.00001 0.00000 -0.00034 -0.00033 2.09010 A60 2.10573 0.00004 0.00000 -0.00061 -0.00061 2.10512 A61 2.08284 -0.00016 0.00000 -0.00099 -0.00099 2.08185 A62 2.09418 0.00012 0.00000 0.00146 0.00145 2.09563 A63 2.20949 0.00095 0.00000 0.00016 0.00014 2.20963 A64 2.01009 -0.00066 0.00000 0.00198 0.00197 2.01205 A65 2.06217 -0.00029 0.00000 -0.00161 -0.00163 2.06054 A66 2.10410 -0.00002 0.00000 0.00051 0.00051 2.10461 A67 2.10890 0.00021 0.00000 -0.00056 -0.00056 2.10834 A68 2.07011 -0.00018 0.00000 0.00003 0.00003 2.07014 A69 2.10766 0.00015 0.00000 0.00060 0.00059 2.10825 A70 2.07751 -0.00006 0.00000 -0.00010 -0.00010 2.07741 A71 2.09801 -0.00008 0.00000 -0.00048 -0.00048 2.09753 A72 2.08193 -0.00002 0.00000 -0.00016 -0.00017 2.08176 A73 2.10091 0.00006 0.00000 0.00054 0.00054 2.10145 A74 2.10031 -0.00003 0.00000 -0.00037 -0.00037 2.09994 A75 2.09348 -0.00008 0.00000 -0.00055 -0.00056 2.09293 A76 2.10133 -0.00004 0.00000 -0.00038 -0.00038 2.10095 A77 2.08822 0.00012 0.00000 0.00099 0.00099 2.08921 A78 2.11667 0.00028 0.00000 0.00146 0.00145 2.11813 A79 2.08186 -0.00019 0.00000 -0.00019 -0.00019 2.08167 A80 2.08464 -0.00009 0.00000 -0.00125 -0.00125 2.08339 D1 1.17671 0.00090 0.00000 0.03427 0.03314 1.20985 D2 -1.55431 0.00071 0.00000 0.02796 0.02729 -1.52702 D3 2.96855 0.00014 0.00000 0.01191 0.01128 2.97984 D4 0.23754 -0.00005 0.00000 0.00560 0.00543 0.24297 D5 -0.93092 -0.00056 0.00000 0.01997 0.01938 -0.91155 D6 2.62124 -0.00076 0.00000 0.01366 0.01352 2.63477 D7 -1.16812 -0.00030 0.00000 -0.01530 -0.01629 -1.18441 D8 1.90240 -0.00007 0.00000 -0.00410 -0.00439 1.89801 D9 -3.09885 -0.00055 0.00000 -0.01411 -0.01486 -3.11371 D10 -0.02832 -0.00032 0.00000 -0.00291 -0.00297 -0.03129 D11 1.21701 -0.00109 0.00000 -0.01441 -0.01507 1.20194 D12 -1.99565 -0.00086 0.00000 -0.00320 -0.00317 -1.99882 D13 1.49092 0.00056 0.00000 -0.03629 -0.03629 1.45464 D14 -1.70983 0.00064 0.00000 -0.02548 -0.02546 -1.73529 D15 -0.55442 -0.00080 0.00000 -0.04498 -0.04486 -0.59929 D16 2.52801 -0.00072 0.00000 -0.03417 -0.03404 2.49397 D17 -2.40743 -0.00026 0.00000 -0.02854 -0.02868 -2.43612 D18 0.67500 -0.00017 0.00000 -0.01773 -0.01786 0.65715 D19 0.41419 -0.00051 0.00000 -0.00350 -0.00376 0.41043 D20 -2.53542 -0.00044 0.00000 0.00772 0.00799 -2.52743 D21 -3.14148 -0.00023 0.00000 0.00393 0.00324 -3.13824 D22 0.19210 -0.00016 0.00000 0.01514 0.01499 0.20708 D23 -1.06375 0.00037 0.00000 0.00202 0.00324 -1.06052 D24 -2.72581 -0.00030 0.00000 -0.00335 -0.00300 -2.72881 D25 0.60870 -0.00098 0.00000 -0.02121 -0.02091 0.58779 D26 1.88384 0.00033 0.00000 -0.00886 -0.00816 1.87568 D27 0.22179 -0.00033 0.00000 -0.01424 -0.01440 0.20739 D28 -2.72688 -0.00102 0.00000 -0.03210 -0.03231 -2.75919 D29 0.61153 0.00075 0.00000 0.00487 0.00030 0.61184 D30 -2.58272 0.00019 0.00000 0.01936 0.02845 -2.55427 D31 2.56763 0.00071 0.00000 0.00085 -0.00538 2.56225 D32 -0.62662 0.00015 0.00000 0.01534 0.02277 -0.60386 D33 -1.63154 0.00068 0.00000 0.00694 0.00066 -1.63088 D34 1.45740 0.00012 0.00000 0.02142 0.02880 1.48620 D35 0.47462 -0.00011 0.00000 0.03243 0.03247 0.50709 D36 -2.77972 0.00017 0.00000 0.02662 0.02666 -2.75306 D37 1.86467 -0.00014 0.00000 0.00210 0.00199 1.86665 D38 -1.38968 0.00014 0.00000 -0.00371 -0.00382 -1.39350 D39 -2.47506 -0.00074 0.00000 0.01478 0.01486 -2.46019 D40 0.55379 -0.00045 0.00000 0.00897 0.00905 0.56284 D41 0.38068 -0.00046 0.00000 0.00795 0.01067 0.39135 D42 -2.67020 -0.00062 0.00000 -0.00658 -0.00470 -2.67489 D43 -0.17486 0.00000 0.00000 0.38652 0.38580 0.21095 D44 3.05745 -0.00015 0.00000 0.37199 0.37044 -2.85530 D45 -1.66226 0.00053 0.00000 0.01802 0.01753 -1.64474 D46 1.51681 0.00024 0.00000 0.03084 0.03039 1.54720 D47 -1.09709 0.00015 0.00000 -0.36317 -0.36272 -1.45980 D48 2.08199 -0.00014 0.00000 -0.35035 -0.34986 1.73214 D49 -0.32205 -0.00003 0.00000 -0.02036 -0.02068 -0.34273 D50 2.84214 -0.00021 0.00000 -0.02547 -0.02579 2.81635 D51 2.73907 0.00010 0.00000 -0.00699 -0.00667 2.73240 D52 -0.37993 -0.00008 0.00000 -0.01210 -0.01178 -0.39171 D53 3.12277 0.00006 0.00000 0.00180 0.00181 3.12458 D54 0.00323 -0.00014 0.00000 -0.00317 -0.00317 0.00006 D55 3.13040 -0.00002 0.00000 0.01053 0.01053 3.14094 D56 -1.06649 -0.00001 0.00000 0.01062 0.01062 -1.05587 D57 1.04383 0.00002 0.00000 0.01161 0.01160 1.05544 D58 3.09051 0.00014 0.00000 -0.02369 -0.02364 3.06686 D59 -0.01413 -0.00017 0.00000 -0.01141 -0.01145 -0.02558 D60 -3.08249 0.00004 0.00000 -0.01368 -0.01368 -3.09617 D61 -0.99462 0.00009 0.00000 -0.01415 -0.01415 -1.00876 D62 1.11852 0.00001 0.00000 -0.01481 -0.01481 1.10371 D63 3.03515 0.00026 0.00000 -0.00440 -0.00440 3.03075 D64 -0.08076 0.00032 0.00000 0.00409 0.00409 -0.07667 D65 0.00489 0.00003 0.00000 0.00147 0.00147 0.00636 D66 -3.11101 0.00008 0.00000 0.00996 0.00996 -3.10106 D67 -3.05614 -0.00033 0.00000 -0.00023 -0.00023 -3.05638 D68 0.11727 -0.00020 0.00000 0.00465 0.00464 0.12191 D69 -0.02413 -0.00001 0.00000 -0.00590 -0.00590 -0.03003 D70 -3.13390 0.00012 0.00000 -0.00102 -0.00102 -3.13493 D71 0.01088 -0.00000 0.00000 0.00483 0.00483 0.01571 D72 -3.13377 0.00007 0.00000 0.00684 0.00684 -3.12693 D73 3.12652 -0.00007 0.00000 -0.00377 -0.00377 3.12275 D74 -0.01813 0.00001 0.00000 -0.00176 -0.00176 -0.01988 D75 -0.00774 -0.00003 0.00000 -0.00675 -0.00675 -0.01449 D76 3.14134 0.00002 0.00000 -0.00071 -0.00071 3.14063 D77 3.13693 -0.00010 0.00000 -0.00878 -0.00878 3.12815 D78 0.00282 -0.00005 0.00000 -0.00273 -0.00273 0.00008 D79 -0.01143 0.00005 0.00000 0.00232 0.00232 -0.00911 D80 3.13923 -0.00001 0.00000 0.00289 0.00289 -3.14106 D81 3.12268 -0.00001 0.00000 -0.00372 -0.00372 3.11896 D82 -0.00984 -0.00006 0.00000 -0.00315 -0.00315 -0.01299 D83 0.02756 -0.00002 0.00000 0.00405 0.00405 0.03160 D84 3.13712 -0.00016 0.00000 -0.00091 -0.00091 3.13621 D85 -3.12307 0.00003 0.00000 0.00348 0.00348 -3.11959 D86 -0.01351 -0.00011 0.00000 -0.00147 -0.00148 -0.01498 D87 3.09050 0.00014 0.00000 0.00781 0.00780 3.09830 D88 -0.03758 0.00004 0.00000 0.00979 0.00978 -0.02780 D89 0.00963 0.00006 0.00000 -0.00340 -0.00340 0.00623 D90 -3.11845 -0.00003 0.00000 -0.00142 -0.00142 -3.11986 D91 -3.11529 -0.00003 0.00000 -0.00058 -0.00058 -3.11588 D92 0.03006 -0.00010 0.00000 -0.00690 -0.00690 0.02316 D93 -0.02756 0.00009 0.00000 0.00932 0.00931 -0.01825 D94 3.11779 0.00002 0.00000 0.00300 0.00300 3.12078 D95 0.00848 -0.00015 0.00000 -0.00327 -0.00327 0.00520 D96 -3.13686 -0.00005 0.00000 0.00113 0.00113 -3.13573 D97 3.13685 -0.00005 0.00000 -0.00521 -0.00521 3.13163 D98 -0.00849 0.00005 0.00000 -0.00081 -0.00081 -0.00930 D99 -0.00910 0.00008 0.00000 0.00416 0.00416 -0.00494 D100 3.14103 0.00011 0.00000 0.00392 0.00392 -3.13824 D101 3.13628 -0.00002 0.00000 -0.00030 -0.00030 3.13598 D102 0.00322 0.00000 0.00000 -0.00054 -0.00054 0.00268 D103 -0.00859 0.00007 0.00000 0.00170 0.00170 -0.00689 D104 -3.13140 -0.00000 0.00000 -0.00203 -0.00204 -3.13343 D105 3.12447 0.00005 0.00000 0.00195 0.00195 3.12642 D106 0.00166 -0.00003 0.00000 -0.00179 -0.00179 -0.00013 D107 0.02732 -0.00016 0.00000 -0.00854 -0.00854 0.01878 D108 -3.11804 -0.00009 0.00000 -0.00221 -0.00222 -3.12025 D109 -3.13292 -0.00008 0.00000 -0.00485 -0.00485 -3.13776 D110 0.00491 -0.00002 0.00000 0.00148 0.00148 0.00639 Item Value Threshold Converged? Maximum Force 0.002490 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.146597 0.001800 NO RMS Displacement 0.039260 0.001200 NO Predicted change in Energy=-1.740938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.384617 -0.223169 -0.344169 2 6 0 0.290549 -0.653906 1.011239 3 6 0 1.244605 -0.679831 2.054737 4 6 0 2.395791 0.026399 2.289477 5 6 0 2.704140 -1.678652 -0.607355 6 6 0 1.498166 -1.571715 -0.975264 7 6 0 0.659822 -2.438462 -1.850494 8 8 0 -0.554382 -2.492367 -1.834396 9 8 0 1.424999 -3.187458 -2.665084 10 6 0 0.688982 -4.068620 -3.527199 11 1 0 1.446711 -4.591873 -4.110393 12 1 0 0.096040 -4.774827 -2.939455 13 1 0 0.022987 -3.498248 -4.180520 14 6 0 4.009715 -1.673000 -0.062996 15 8 0 4.883766 -0.853965 -0.331561 16 8 0 4.215289 -2.738540 0.765565 17 6 0 5.549516 -2.840369 1.271294 18 1 0 5.562967 -3.753586 1.867874 19 1 0 6.274069 -2.905874 0.454218 20 1 0 5.801154 -1.976238 1.895128 21 1 0 3.109585 -0.477623 2.942301 22 6 0 2.749750 1.401030 1.978214 23 6 0 1.769718 2.412872 1.904609 24 6 0 2.136912 3.743212 1.736139 25 6 0 3.485932 4.089816 1.618841 26 6 0 4.468923 3.098582 1.688462 27 6 0 4.107470 1.769632 1.885085 28 1 0 4.871660 0.999278 1.934066 29 1 0 5.518519 3.364183 1.598209 30 1 0 3.770930 5.130145 1.486308 31 1 0 1.370974 4.512251 1.695047 32 1 0 0.724158 2.144346 2.013306 33 1 0 1.120736 -1.542322 2.711593 34 1 0 -0.517297 -1.369392 1.158691 35 1 0 -0.522210 -0.516596 -0.871501 36 6 0 0.878783 1.088789 -0.916378 37 6 0 2.210020 1.439501 -1.171851 38 6 0 2.521412 2.670189 -1.751868 39 6 0 1.516089 3.578028 -2.083228 40 6 0 0.184908 3.242698 -1.834423 41 6 0 -0.126767 2.007580 -1.268051 42 1 0 -1.168469 1.747237 -1.096397 43 1 0 -0.613587 3.933811 -2.092618 44 1 0 1.765545 4.533433 -2.537563 45 1 0 3.562465 2.914020 -1.943996 46 1 0 3.018010 0.757370 -0.937401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425311 0.000000 3 C 2.588989 1.414136 0.000000 4 C 3.323130 2.555142 1.370800 0.000000 5 C 2.750978 3.081456 3.196032 3.375487 0.000000 6 C 1.859260 2.499380 3.168699 3.744092 1.265372 7 C 2.693005 3.392715 4.322682 5.121375 2.510367 8 O 2.872587 3.491631 4.652633 5.661628 3.575714 9 O 3.905899 4.606648 5.347657 5.984896 2.854286 10 C 5.001182 5.693544 6.553672 7.315470 4.277651 11 H 5.864987 6.563186 7.304365 7.949058 4.726443 12 H 5.247511 5.712075 6.559736 7.462061 4.671956 13 H 5.057125 5.925895 6.950845 7.740426 4.823590 14 C 3.914384 4.003090 3.621742 3.320668 1.414527 15 O 4.543171 4.789653 4.355254 3.719529 2.346687 16 O 4.715150 4.450801 3.837344 3.643867 2.300400 17 C 6.011292 5.701314 4.879956 4.381899 3.602093 18 H 6.646223 6.175778 5.303880 4.949448 4.313352 19 H 6.520733 6.417486 5.728214 5.196867 3.921403 20 H 6.117726 5.735554 4.740072 3.970209 3.992803 21 H 4.276807 3.421555 2.075286 1.090743 3.769206 22 C 3.691251 3.347457 2.569300 1.453197 4.021404 23 C 3.731517 3.520111 3.140557 2.497067 4.891184 24 C 4.809407 4.823814 4.523387 3.766684 5.933829 25 C 5.663339 5.751744 5.288014 4.260226 6.232365 26 C 5.643330 5.656731 4.980642 3.754651 5.586341 27 C 4.774982 4.605000 3.771558 2.476336 4.480207 28 H 5.178637 4.956934 3.998687 2.683792 4.281153 29 H 6.557353 6.619762 5.901595 4.622780 6.181863 30 H 6.593613 6.767125 6.360916 5.346430 7.202859 31 H 5.249333 5.322038 5.206060 4.639662 6.738372 32 H 3.358289 3.003726 2.872031 2.712255 5.040189 33 H 3.408770 2.090383 1.091189 2.065147 3.679833 34 H 2.094245 1.089164 2.093488 3.422425 3.686763 35 H 1.089272 2.055272 3.422155 4.336053 3.439401 36 C 1.514218 2.664340 3.476977 3.702363 3.329587 37 C 2.604155 3.582261 3.979254 3.743282 3.207130 38 C 3.862516 4.864269 5.229064 4.830929 4.500635 39 C 4.330549 5.383951 5.943553 5.701622 5.587696 40 C 3.777959 4.826227 5.624478 5.677951 5.663206 41 C 2.468058 3.528855 4.488179 4.790029 4.694556 42 H 2.619242 3.512314 4.652229 5.208587 5.193552 43 H 4.618871 5.612355 6.476042 6.597498 6.686782 44 H 5.416936 6.455856 6.966973 6.634069 6.572416 45 H 4.743430 5.671767 5.854751 5.255643 4.859626 46 H 2.871958 3.637023 3.763430 3.366633 2.478234 6 7 8 9 10 6 C 0.000000 7 C 1.490000 0.000000 8 O 2.408042 1.215507 0.000000 9 O 2.339118 1.345380 2.256356 0.000000 10 C 3.660832 2.338719 2.626045 1.435761 0.000000 11 H 4.353509 3.219242 3.686796 2.015384 1.089983 12 H 4.010478 2.638615 2.617981 2.088337 1.093504 13 H 4.020119 2.637751 2.617146 2.087768 1.093482 14 C 2.674018 3.873353 4.963890 3.968023 5.363485 15 O 3.520199 4.760198 5.875060 4.780543 6.175947 16 O 3.431431 4.424382 5.437845 4.444839 5.712423 17 C 4.803118 5.815169 6.857404 5.712021 6.939663 18 H 5.419096 6.292586 7.260815 6.163683 7.277485 19 H 5.160683 6.086866 7.213632 5.772592 6.956785 20 H 5.188303 6.377823 7.387055 6.435318 7.740413 21 H 4.375046 5.728622 6.348282 6.451651 7.785179 22 C 4.373409 5.811067 6.372741 6.661036 8.029534 23 C 4.923854 6.234430 6.591129 7.236341 8.525391 24 C 6.000679 7.297864 7.672955 8.240860 9.530160 25 C 6.537089 7.914645 8.460150 8.692421 10.043145 26 C 6.142679 7.595546 8.300774 8.230015 9.636383 27 C 5.114163 6.599157 7.330214 7.243785 8.663952 28 H 5.143410 6.624238 7.472270 7.110584 8.544226 29 H 6.866520 8.316921 9.108353 8.823638 10.239180 30 H 7.492644 8.837254 9.372198 9.587490 10.920208 31 H 6.645402 7.835113 8.076425 8.848682 10.068183 32 H 4.831123 5.994599 6.159431 7.127878 8.324626 33 H 3.706242 4.672060 4.937066 5.630959 6.744711 34 H 2.942242 3.403485 3.197033 4.658233 5.540624 35 H 2.281658 2.459511 2.198153 3.760594 4.597456 36 C 2.732285 3.655409 3.965022 4.652162 5.783708 37 C 3.100451 4.231106 4.851852 4.924911 6.180665 38 C 4.432143 5.438158 6.009935 6.028940 7.205634 39 C 5.267613 6.081571 6.418603 6.791071 7.825624 40 C 5.063730 5.700998 5.782519 6.601115 7.521632 41 C 3.941761 4.552499 4.555560 5.598937 6.533713 42 H 4.259232 4.629404 4.346952 5.791206 6.571386 43 H 6.001566 6.502773 6.431637 7.429402 8.233688 44 H 6.307542 7.092390 7.432252 7.729449 8.725462 45 H 5.032056 6.089593 6.796284 6.505134 7.714967 46 H 2.781365 4.075307 4.911963 4.591758 5.951605 11 12 13 14 15 11 H 0.000000 12 H 1.796908 0.000000 13 H 1.796642 1.781918 0.000000 14 C 5.609834 5.763002 6.014943 0.000000 15 O 6.329682 6.715399 6.740467 1.227563 0.000000 16 O 5.905492 5.902698 6.528117 1.365338 2.280826 17 C 6.990231 7.156321 7.790866 2.348204 2.637834 18 H 7.306570 7.351233 8.206074 3.235689 3.702246 19 H 6.854316 7.292327 7.804340 2.629597 2.600138 20 H 7.865685 7.984586 8.521574 2.671227 2.656923 21 H 8.332629 7.883049 8.329817 3.357227 3.742663 22 C 8.641987 8.328677 8.328756 3.899194 3.869637 23 C 9.238563 8.827750 8.661479 5.058005 5.036862 24 C 10.204507 9.928914 9.587194 6.006633 5.740613 25 C 10.599731 10.528596 10.158903 6.026025 5.495360 26 C 10.094731 10.125724 9.885822 5.103575 4.458164 27 C 9.137513 9.066294 9.012498 3.956803 3.521281 28 H 8.917776 8.938570 9.006971 3.445616 2.927067 29 H 10.605027 10.781334 10.520815 5.514464 4.681848 30 H 11.456121 11.454286 10.982222 6.981415 6.352372 31 H 10.797868 10.457240 10.025340 6.950612 6.726301 32 H 9.132275 8.532253 8.407973 5.447757 5.638316 33 H 7.479674 6.590405 7.247891 4.007695 4.888253 34 H 6.481124 5.363578 5.773310 4.698781 5.626544 35 H 5.565515 4.774013 4.487438 4.746504 5.443338 36 C 6.541727 6.252001 5.694551 4.261277 4.489565 37 C 6.752417 6.797882 6.181955 3.762463 3.621463 38 C 7.710718 7.919663 7.084497 4.891894 4.474109 39 C 8.417927 8.515858 7.530051 6.154089 5.835422 40 C 8.255464 8.093806 7.139380 6.475430 6.412527 41 C 7.355782 6.988868 6.230493 5.666508 5.845588 42 H 7.490505 6.894430 6.200524 6.291227 6.631801 43 H 9.000196 8.778444 7.745971 7.545239 7.499667 44 H 9.265347 9.465329 8.381152 7.048375 6.604075 45 H 8.093710 8.492668 7.658142 4.977846 4.306216 46 H 6.414925 6.568967 6.131743 2.766724 2.538600 16 17 18 19 20 16 O 0.000000 17 C 1.430487 0.000000 18 H 2.015351 1.090896 0.000000 19 H 2.088902 1.094020 1.795189 0.000000 20 H 2.090929 1.095086 1.793444 1.778790 0.000000 21 H 3.327538 3.785247 4.231479 4.701161 3.253761 22 C 4.555696 5.131071 5.873367 5.769992 4.552352 23 C 5.815091 6.502654 7.239841 7.119120 5.959601 24 C 6.875666 7.430040 8.243616 7.935347 6.794414 25 C 6.920007 7.239243 8.117577 7.620350 6.498738 26 C 5.915071 6.050856 6.941278 6.390258 5.250843 27 C 4.646350 4.869122 5.711804 5.348073 4.110987 28 H 3.970831 3.954952 4.803332 4.405327 3.117558 29 H 6.295628 6.213237 7.123015 6.418192 5.356132 30 H 7.914109 8.169376 9.070704 8.479888 7.402001 31 H 7.843980 8.467632 9.269667 8.978227 7.859199 32 H 6.130859 6.977252 7.630257 7.664006 6.539806 33 H 3.846325 4.834612 5.033385 5.788942 4.770870 34 H 4.942316 6.243611 6.569394 6.998551 6.390104 35 H 5.482783 6.845243 7.416985 7.324997 7.054766 36 C 5.348799 6.483821 7.289872 6.851640 6.444276 37 C 5.023018 5.953022 6.888420 6.167890 5.828368 38 C 6.201696 6.976759 7.976119 7.074017 6.756225 39 C 7.436419 8.289582 9.259643 8.433148 8.064674 40 C 7.666753 8.684941 9.569666 8.951016 8.525788 41 C 6.746458 7.884863 8.683210 8.250996 7.811322 42 H 7.250789 8.472509 9.184672 8.913317 8.449209 43 H 8.718229 9.756498 10.626918 10.035310 9.590605 44 H 8.354249 9.121336 10.124375 9.198957 8.849333 45 H 6.302328 6.884726 7.936582 6.853859 6.607967 46 H 4.068778 4.922457 5.890254 5.094887 4.820967 21 22 23 24 25 21 H 0.000000 22 C 2.142028 0.000000 23 C 3.350673 1.410569 0.000000 24 C 4.496263 2.433103 1.390330 0.000000 25 C 4.770188 2.810816 2.416443 1.397766 0.000000 26 C 4.026060 2.433351 2.793318 2.419938 1.397735 27 C 2.676498 1.409945 2.424710 2.792902 2.416702 28 H 2.510515 2.160060 3.408982 3.879072 3.401623 29 H 4.729591 3.415327 3.879740 3.405578 2.158328 30 H 5.831326 3.897574 3.400499 2.157780 1.086772 31 H 5.429296 3.414806 2.147162 1.086172 2.158079 32 H 3.664426 2.157955 1.084950 2.151526 3.401155 33 H 2.267670 3.443088 4.088516 5.470009 6.205582 34 H 4.138936 4.361244 4.482450 5.789386 6.785318 35 H 5.266549 4.743826 4.641283 5.658328 6.594395 36 C 4.724356 3.460734 3.241132 3.957866 4.714948 37 C 4.627184 3.196201 3.256674 3.710639 4.054638 38 C 5.682420 3.946697 3.741802 3.669524 3.782502 39 C 6.651577 4.770383 4.162303 3.873018 4.224634 40 C 6.723959 4.950389 4.144948 4.099969 4.851743 41 C 5.863214 4.379553 3.718426 4.142682 5.071632 42 H 6.289900 4.992548 4.252300 4.788812 5.875683 43 H 7.659842 5.856508 4.896042 4.718151 5.532208 44 H 7.546260 5.583265 4.922366 4.361982 4.520202 45 H 5.965254 4.281750 4.275144 4.032760 3.752621 46 H 4.072553 2.997845 3.517946 4.103585 4.225935 26 27 28 29 30 26 C 0.000000 27 C 1.391193 0.000000 28 H 2.151650 1.086201 0.000000 29 H 1.086436 2.148477 2.474673 0.000000 30 H 2.157616 3.400783 4.298390 2.487008 0.000000 31 H 3.405259 3.878979 4.965170 4.304599 2.486997 32 H 3.878060 3.406413 4.303398 4.964495 4.298318 33 H 5.813359 4.535718 4.597141 6.682359 7.283315 34 H 6.716088 5.636452 5.937395 7.683163 7.793600 35 H 6.673405 5.853165 6.266012 7.592781 7.475025 36 C 4.869658 4.328529 4.906742 5.746975 5.519962 37 C 4.004571 3.613054 4.113982 4.724808 4.808649 38 C 3.976454 4.068661 4.679927 4.548329 4.254229 39 C 4.814015 5.072776 5.835106 5.442257 4.498329 40 C 5.548358 5.602780 6.418729 6.343905 5.239205 41 C 5.572398 5.284661 6.021171 6.474958 5.703416 42 H 6.431312 6.060138 6.798994 7.388588 6.520131 43 H 6.389529 6.541725 7.410371 7.179792 5.784801 44 H 5.217886 5.716906 6.491045 5.705836 4.535325 45 H 3.748397 4.033425 4.518805 4.071365 4.089212 46 H 3.805468 3.190302 3.426348 4.413314 5.055929 31 32 33 34 35 31 H 0.000000 32 H 2.475203 0.000000 33 H 6.144415 3.773116 0.000000 34 H 6.200562 3.823341 2.263750 0.000000 35 H 5.954881 4.117786 4.073076 2.202037 0.000000 36 C 4.333807 3.117878 4.488147 3.506794 2.131209 37 C 4.285428 3.584665 5.015869 4.556266 3.373663 38 C 4.074054 4.205136 6.295207 5.832951 4.493804 39 C 3.894765 4.411824 7.025994 6.254731 4.731689 40 C 3.933913 4.037597 6.666217 5.542851 3.944556 41 C 4.158912 3.392651 5.476827 4.176784 2.585553 42 H 4.678273 3.661966 5.528332 3.901643 2.364988 43 H 4.315030 4.674437 7.488415 6.221273 4.615798 44 H 4.251014 5.244295 8.055074 7.329188 5.788987 45 H 4.538679 4.930378 6.891701 6.679727 5.440951 46 H 4.872540 3.986494 4.712048 4.627647 3.763043 36 37 38 39 40 36 C 0.000000 37 C 1.400163 0.000000 38 C 2.428395 1.395700 0.000000 39 C 2.822057 2.425994 1.394505 0.000000 40 C 2.442046 2.791343 2.407038 1.395132 0.000000 41 C 1.406762 2.406770 2.772361 2.414497 1.394072 42 H 2.158055 3.393314 3.859625 3.395951 2.147723 43 H 3.421236 3.878421 3.397215 2.159210 1.087151 44 H 3.908984 3.411032 2.158779 1.086944 2.158429 45 H 3.404353 2.144651 1.086351 2.155910 3.395280 46 H 2.164850 1.083106 2.137485 3.394819 3.874012 41 42 43 44 45 41 C 0.000000 42 H 1.087376 0.000000 43 H 2.151110 2.466061 0.000000 44 H 3.401829 4.295146 2.493549 0.000000 45 H 3.858623 4.945862 4.301334 2.490731 0.000000 46 H 3.400291 4.304849 4.961129 4.288104 2.441476 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.676954 1.302532 1.064110 2 6 0 -0.556817 0.461517 2.208563 3 6 0 -0.010556 -0.833199 2.366965 4 6 0 0.918462 -1.551135 1.659444 5 6 0 -1.696662 -0.826721 -0.348108 6 6 0 -1.950714 0.313047 0.139285 7 6 0 -3.219777 1.091206 0.202908 8 8 0 -3.471747 1.964331 1.010139 9 8 0 -4.082128 0.688705 -0.748087 10 6 0 -5.341498 1.378124 -0.738147 11 1 0 -5.910931 0.938862 -1.557206 12 1 0 -5.854850 1.227295 0.215515 13 1 0 -5.193712 2.449401 -0.900095 14 6 0 -1.254996 -2.095294 -0.791435 15 8 0 -0.467089 -2.286841 -1.713076 16 8 0 -1.862403 -3.108413 -0.106750 17 6 0 -1.528093 -4.417623 -0.576324 18 1 0 -2.120821 -5.102314 0.031890 19 1 0 -1.779683 -4.529993 -1.635076 20 1 0 -0.460206 -4.621998 -0.445702 21 1 0 0.838791 -2.632562 1.777294 22 6 0 2.103042 -1.122401 0.935055 23 6 0 2.821403 0.029364 1.318590 24 6 0 4.023616 0.352707 0.699597 25 6 0 4.524511 -0.454038 -0.326081 26 6 0 3.823769 -1.598008 -0.718454 27 6 0 2.634736 -1.940627 -0.082664 28 1 0 2.088193 -2.827034 -0.391544 29 1 0 4.210193 -2.227788 -1.514945 30 1 0 5.463967 -0.199151 -0.809328 31 1 0 4.571729 1.235561 1.015683 32 1 0 2.440190 0.644859 2.126648 33 1 0 -0.557644 -1.429907 3.098626 34 1 0 -1.286594 0.709870 2.977994 35 1 0 -1.303743 2.156492 1.317887 36 6 0 0.373751 1.747357 0.068617 37 6 0 0.821646 1.031635 -1.048339 38 6 0 1.764226 1.585861 -1.915722 39 6 0 2.283992 2.859320 -1.685957 40 6 0 1.847443 3.584499 -0.576934 41 6 0 0.895506 3.036337 0.281419 42 1 0 0.546810 3.617318 1.131865 43 1 0 2.235099 4.581878 -0.384961 44 1 0 3.015489 3.286080 -2.367305 45 1 0 2.089912 1.010415 -2.777667 46 1 0 0.434538 0.043700 -1.265712 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2729018 0.1799775 0.1352096 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2300.9939004227 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.08D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002124 0.000692 -0.000045 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12324691 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.002184279 -0.000922603 -0.000444077 2 6 -0.001891288 0.001096055 -0.000081948 3 6 -0.003377792 -0.004585985 -0.000542584 4 6 0.003716709 0.002740841 0.000716490 5 6 0.001860818 -0.001488905 0.002707748 6 6 -0.000921915 0.001521816 -0.001262938 7 6 0.000863387 0.001419195 0.000839065 8 8 -0.000773114 -0.000167561 0.000134342 9 8 -0.000361386 0.000354787 0.000583308 10 6 0.000405513 -0.001049088 -0.000969734 11 1 -0.000253344 -0.000376062 -0.000408632 12 1 0.000029630 0.000013832 -0.000384375 13 1 -0.000006926 -0.000357446 -0.000014860 14 6 -0.001241079 -0.000071900 -0.002286896 15 8 -0.000067837 0.001439706 -0.000434123 16 8 -0.000825144 0.000305670 -0.000230965 17 6 0.000835963 -0.000442355 0.000879153 18 1 0.000218628 -0.000124033 0.000127626 19 1 -0.000004937 0.000079313 0.000362024 20 1 0.000220975 -0.000284823 -0.000055616 21 1 0.000520037 0.000340206 -0.000216424 22 6 -0.000272663 0.001071756 0.000316123 23 6 0.000193330 -0.000060506 -0.000204386 24 6 0.000015257 -0.000213294 -0.000321666 25 6 0.000009267 -0.000001502 0.000273117 26 6 0.000132152 0.000004739 -0.000146427 27 6 0.000222513 0.000087688 -0.000070355 28 1 0.000013131 -0.000044032 -0.000023304 29 1 0.000065556 0.000026479 0.000028878 30 1 -0.000010932 -0.000035444 -0.000040561 31 1 -0.000036140 0.000002578 -0.000078342 32 1 -0.000098442 -0.000055737 -0.000030696 33 1 -0.000753253 -0.000194282 0.000121868 34 1 -0.000132908 -0.000074793 -0.000377321 35 1 -0.000254220 0.001035424 0.000650840 36 6 -0.000495508 0.000649212 0.001458626 37 6 -0.000042231 -0.000415847 -0.000454775 38 6 0.000127029 -0.000099948 -0.000199748 39 6 0.000230599 0.000093310 0.000063441 40 6 -0.000272638 -0.000127771 0.000251401 41 6 0.000057783 -0.000496505 -0.000360607 42 1 -0.000254791 -0.000143487 0.000141945 43 1 -0.000008949 -0.000097536 -0.000000704 44 1 0.000061747 -0.000020775 -0.000016089 45 1 0.000072613 0.000027698 0.000036056 46 1 0.000300521 -0.000358083 -0.000033898 ------------------------------------------------------------------- Cartesian Forces: Max 0.004585985 RMS 0.000897369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005749907 RMS 0.000656558 Search for a saddle point. Step number 69 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 51 53 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01668 -0.00146 0.00021 0.00361 0.00682 Eigenvalues --- 0.00957 0.01199 0.01427 0.01495 0.01572 Eigenvalues --- 0.01726 0.01776 0.01908 0.01979 0.02009 Eigenvalues --- 0.02108 0.02126 0.02137 0.02143 0.02143 Eigenvalues --- 0.02152 0.02153 0.02156 0.02157 0.02167 Eigenvalues --- 0.02169 0.02237 0.02246 0.02297 0.02333 Eigenvalues --- 0.02458 0.02576 0.02904 0.03429 0.04362 Eigenvalues --- 0.04642 0.05204 0.05673 0.06479 0.06760 Eigenvalues --- 0.07296 0.07923 0.08215 0.09485 0.10167 Eigenvalues --- 0.10175 0.10636 0.10644 0.13829 0.15622 Eigenvalues --- 0.15961 0.15993 0.15996 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16010 Eigenvalues --- 0.16012 0.16025 0.16027 0.16030 0.16064 Eigenvalues --- 0.16077 0.16129 0.18227 0.20371 0.21387 Eigenvalues --- 0.22001 0.22011 0.22037 0.22045 0.23527 Eigenvalues --- 0.23845 0.24703 0.24930 0.25053 0.25164 Eigenvalues --- 0.25344 0.26181 0.28465 0.29454 0.31648 Eigenvalues --- 0.32051 0.32653 0.34401 0.34429 0.34443 Eigenvalues --- 0.34453 0.34462 0.34470 0.34756 0.34761 Eigenvalues --- 0.34778 0.34780 0.34890 0.35149 0.35154 Eigenvalues --- 0.35165 0.35175 0.35180 0.35183 0.35188 Eigenvalues --- 0.35217 0.35468 0.36006 0.36133 0.37840 Eigenvalues --- 0.39009 0.39944 0.40166 0.41609 0.41754 Eigenvalues --- 0.42024 0.42196 0.45057 0.45344 0.45727 Eigenvalues --- 0.45936 0.46394 0.46415 0.46470 0.46718 Eigenvalues --- 0.47405 0.54791 0.55258 0.62270 0.65006 Eigenvalues --- 0.96875 0.97804 Eigenvectors required to have negative eigenvalues: R2 D5 D13 R9 D14 1 -0.74509 -0.21894 0.19891 -0.18977 0.18791 D6 A24 D52 D28 D25 1 -0.18360 -0.18041 0.10916 0.10476 0.10145 RFO step: Lambda0=6.986159827D-05 Lambda=-1.77215873D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.693 Iteration 1 RMS(Cart)= 0.10045219 RMS(Int)= 0.00539793 Iteration 2 RMS(Cart)= 0.01309582 RMS(Int)= 0.00049499 Iteration 3 RMS(Cart)= 0.00009873 RMS(Int)= 0.00049369 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00049369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69345 -0.00067 0.00000 0.00327 0.00368 2.69713 R2 3.51349 -0.00014 0.00000 -0.06157 -0.06120 3.45229 R3 2.05843 -0.00038 0.00000 -0.00105 -0.00105 2.05738 R4 2.86146 -0.00126 0.00000 -0.00715 -0.00715 2.85431 R5 2.67233 -0.00008 0.00000 0.00425 0.00463 2.67696 R6 2.05822 0.00010 0.00000 -0.00025 -0.00025 2.05797 R7 2.59044 0.00575 0.00000 0.01700 0.01725 2.60769 R8 2.06205 0.00031 0.00000 0.00166 0.00166 2.06371 R9 6.37875 -0.00012 0.00000 0.25844 0.25787 6.63662 R10 2.06121 0.00005 0.00000 0.00016 0.00016 2.06137 R11 2.74615 0.00086 0.00000 0.00567 0.00567 2.75182 R12 2.39121 0.00153 0.00000 0.00925 0.00915 2.40036 R13 2.67307 -0.00143 0.00000 -0.00699 -0.00699 2.66607 R14 2.81569 0.00028 0.00000 0.00431 0.00431 2.82000 R15 2.29698 0.00078 0.00000 0.00149 0.00149 2.29847 R16 2.54240 0.00140 0.00000 0.00109 0.00109 2.54349 R17 2.71320 0.00206 0.00000 0.00952 0.00952 2.72272 R18 2.05977 0.00022 0.00000 0.00098 0.00098 2.06075 R19 2.06642 -0.00023 0.00000 -0.00118 -0.00118 2.06524 R20 2.06638 -0.00017 0.00000 -0.00081 -0.00081 2.06557 R21 2.31976 0.00101 0.00000 0.00194 0.00194 2.32170 R22 2.58011 0.00109 0.00000 0.00622 0.00622 2.58633 R23 2.70323 0.00170 0.00000 0.00449 0.00449 2.70772 R24 2.06149 0.00018 0.00000 0.00089 0.00089 2.06238 R25 2.06740 -0.00028 0.00000 -0.00075 -0.00075 2.06665 R26 2.06941 -0.00021 0.00000 -0.00083 -0.00083 2.06859 R27 2.66559 -0.00029 0.00000 -0.00107 -0.00107 2.66452 R28 2.66441 0.00034 0.00000 0.00045 0.00046 2.66487 R29 2.62734 -0.00010 0.00000 -0.00004 -0.00004 2.62730 R30 2.05026 0.00011 0.00000 0.00054 0.00054 2.05079 R31 2.64140 0.00009 0.00000 -0.00011 -0.00011 2.64129 R32 2.05257 0.00003 0.00000 0.00017 0.00017 2.05274 R33 2.64134 -0.00000 0.00000 0.00013 0.00013 2.64147 R34 2.05370 -0.00003 0.00000 -0.00017 -0.00017 2.05354 R35 2.62897 -0.00002 0.00000 -0.00015 -0.00015 2.62883 R36 2.05307 0.00007 0.00000 0.00025 0.00025 2.05332 R37 2.05262 0.00004 0.00000 0.00081 0.00081 2.05343 R38 2.64592 0.00008 0.00000 0.00025 0.00026 2.64618 R39 2.65840 -0.00055 0.00000 -0.00299 -0.00299 2.65541 R40 2.63749 -0.00006 0.00000 -0.00094 -0.00094 2.63656 R41 2.04677 0.00044 0.00000 0.00099 0.00099 2.04777 R42 2.63523 0.00014 0.00000 0.00109 0.00109 2.63632 R43 2.05291 0.00007 0.00000 0.00008 0.00008 2.05298 R44 2.63642 0.00055 0.00000 0.00073 0.00072 2.63714 R45 2.05403 0.00000 0.00000 0.00005 0.00005 2.05408 R46 2.63441 -0.00014 0.00000 0.00037 0.00037 2.63478 R47 2.05442 -0.00006 0.00000 -0.00026 -0.00026 2.05415 R48 2.05484 0.00030 0.00000 0.00113 0.00113 2.05597 A1 1.71441 0.00114 0.00000 0.00027 -0.00019 1.71422 A2 1.90077 -0.00090 0.00000 -0.02310 -0.02292 1.87785 A3 2.26886 0.00052 0.00000 0.01301 0.01284 2.28170 A4 1.71014 0.00076 0.00000 0.01776 0.01750 1.72765 A5 1.88042 -0.00148 0.00000 0.00381 0.00431 1.88474 A6 1.89879 0.00013 0.00000 -0.00541 -0.00553 1.89326 A7 2.29525 -0.00047 0.00000 0.00582 0.00536 2.30062 A8 1.95650 -0.00024 0.00000 -0.00844 -0.00845 1.94806 A9 1.96975 0.00065 0.00000 0.00452 0.00492 1.97467 A10 2.32332 -0.00163 0.00000 -0.00529 -0.00622 2.31711 A11 1.96286 0.00019 0.00000 0.00078 0.00068 1.96355 A12 1.98173 0.00148 0.00000 0.01211 0.01219 1.99392 A13 1.23398 0.00061 0.00000 -0.05235 -0.05271 1.18127 A14 1.99763 0.00022 0.00000 0.00971 0.01060 2.00823 A15 2.28526 -0.00009 0.00000 -0.00627 -0.00721 2.27805 A16 1.79307 0.00027 0.00000 0.03725 0.03761 1.83068 A17 1.84601 -0.00093 0.00000 -0.00272 -0.00310 1.84291 A18 1.98877 -0.00009 0.00000 0.00032 0.00007 1.98884 A19 1.69086 0.00036 0.00000 -0.04703 -0.04709 1.64376 A20 1.32021 -0.00079 0.00000 -0.02777 -0.02589 1.29433 A21 3.00887 -0.00043 0.00000 -0.07781 -0.07741 2.93145 A22 2.13343 -0.00089 0.00000 0.01525 0.01493 2.14836 A23 1.85910 0.00069 0.00000 0.00642 0.00573 1.86483 A24 2.28877 0.00021 0.00000 -0.02505 -0.02560 2.26318 A25 2.18960 0.00009 0.00000 -0.00948 -0.00951 2.18009 A26 1.93853 -0.00018 0.00000 0.00756 0.00754 1.94607 A27 2.15491 0.00009 0.00000 0.00171 0.00169 2.15660 A28 1.99728 0.00334 0.00000 0.02081 0.02081 2.01809 A29 1.83333 0.00075 0.00000 0.00900 0.00899 1.84232 A30 1.93006 0.00025 0.00000 0.00191 0.00190 1.93196 A31 1.92928 0.00026 0.00000 0.00211 0.00210 1.93137 A32 1.93318 -0.00042 0.00000 -0.00402 -0.00403 1.92915 A33 1.93278 -0.00043 0.00000 -0.00432 -0.00434 1.92844 A34 1.90471 -0.00038 0.00000 -0.00425 -0.00425 1.90045 A35 2.18420 -0.00101 0.00000 -0.00002 -0.00004 2.18416 A36 1.94915 -0.00023 0.00000 -0.00514 -0.00516 1.94399 A37 2.14869 0.00128 0.00000 0.00565 0.00563 2.15432 A38 1.99384 0.00269 0.00000 0.01370 0.01370 2.00753 A39 1.83841 0.00022 0.00000 0.00135 0.00135 1.83976 A40 1.93686 0.00022 0.00000 0.00308 0.00308 1.93994 A41 1.93858 0.00034 0.00000 0.00331 0.00331 1.94189 A42 1.92852 -0.00021 0.00000 -0.00261 -0.00261 1.92591 A43 1.92432 -0.00025 0.00000 -0.00160 -0.00161 1.92271 A44 1.89708 -0.00031 0.00000 -0.00341 -0.00341 1.89366 A45 2.11823 0.00026 0.00000 0.00132 0.00131 2.11953 A46 2.08978 -0.00028 0.00000 -0.00069 -0.00070 2.08908 A47 2.06925 0.00005 0.00000 0.00015 0.00015 2.06939 A48 2.10506 -0.00007 0.00000 -0.00051 -0.00051 2.10455 A49 2.07920 0.00001 0.00000 -0.00044 -0.00044 2.07876 A50 2.09842 0.00007 0.00000 0.00101 0.00101 2.09943 A51 2.09709 0.00010 0.00000 0.00044 0.00044 2.09753 A52 2.08958 -0.00006 0.00000 -0.00002 -0.00002 2.08956 A53 2.09652 -0.00003 0.00000 -0.00042 -0.00042 2.09609 A54 2.09291 0.00007 0.00000 0.00042 0.00042 2.09333 A55 2.09521 -0.00003 0.00000 -0.00012 -0.00012 2.09509 A56 2.09499 -0.00003 0.00000 -0.00026 -0.00026 2.09473 A57 2.09643 -0.00018 0.00000 -0.00116 -0.00116 2.09527 A58 2.09661 0.00008 0.00000 0.00031 0.00031 2.09692 A59 2.09010 0.00009 0.00000 0.00086 0.00086 2.09096 A60 2.10512 0.00004 0.00000 0.00073 0.00073 2.10585 A61 2.08185 -0.00004 0.00000 -0.00113 -0.00113 2.08072 A62 2.09563 -0.00001 0.00000 0.00050 0.00049 2.09612 A63 2.20963 -0.00067 0.00000 -0.00806 -0.00808 2.20155 A64 2.01205 -0.00003 0.00000 0.00385 0.00384 2.01589 A65 2.06054 0.00069 0.00000 0.00383 0.00383 2.06437 A66 2.10461 -0.00024 0.00000 -0.00142 -0.00144 2.10317 A67 2.10834 0.00009 0.00000 0.00065 0.00061 2.10895 A68 2.07014 0.00015 0.00000 0.00058 0.00055 2.07069 A69 2.10825 -0.00021 0.00000 -0.00122 -0.00122 2.10703 A70 2.07741 0.00010 0.00000 0.00061 0.00060 2.07801 A71 2.09753 0.00012 0.00000 0.00062 0.00061 2.09814 A72 2.08176 0.00012 0.00000 0.00115 0.00114 2.08290 A73 2.10145 -0.00013 0.00000 -0.00108 -0.00108 2.10037 A74 2.09994 0.00001 0.00000 -0.00009 -0.00009 2.09985 A75 2.09293 0.00002 0.00000 -0.00000 -0.00001 2.09292 A76 2.10095 0.00006 0.00000 0.00053 0.00053 2.10148 A77 2.08921 -0.00008 0.00000 -0.00054 -0.00053 2.08868 A78 2.11813 -0.00038 0.00000 -0.00241 -0.00241 2.11571 A79 2.08167 0.00008 0.00000 0.00098 0.00098 2.08265 A80 2.08339 0.00030 0.00000 0.00144 0.00144 2.08483 D1 1.20985 -0.00044 0.00000 0.04156 0.04217 1.25202 D2 -1.52702 -0.00042 0.00000 0.03525 0.03594 -1.49108 D3 2.97984 0.00061 0.00000 0.05581 0.05595 3.03579 D4 0.24297 0.00064 0.00000 0.04950 0.04972 0.29269 D5 -0.91155 0.00015 0.00000 0.02675 0.02696 -0.88459 D6 2.63477 0.00018 0.00000 0.02044 0.02072 2.65549 D7 -1.18441 -0.00107 0.00000 -0.04378 -0.04295 -1.22736 D8 1.89801 -0.00090 0.00000 -0.09778 -0.09814 1.79987 D9 -3.11371 -0.00053 0.00000 -0.02369 -0.02289 -3.13660 D10 -0.03129 -0.00036 0.00000 -0.07769 -0.07808 -0.10937 D11 1.20194 -0.00056 0.00000 -0.02609 -0.02535 1.17659 D12 -1.99882 -0.00039 0.00000 -0.08009 -0.08054 -2.07936 D13 1.45464 0.00081 0.00000 -0.06402 -0.06404 1.39060 D14 -1.73529 0.00050 0.00000 -0.07328 -0.07328 -1.80857 D15 -0.59929 0.00029 0.00000 -0.07910 -0.07916 -0.67845 D16 2.49397 -0.00002 0.00000 -0.08836 -0.08841 2.40557 D17 -2.43612 0.00002 0.00000 -0.09869 -0.09864 -2.53475 D18 0.65715 -0.00029 0.00000 -0.10795 -0.10788 0.54926 D19 0.41043 0.00048 0.00000 0.05504 0.05565 0.46608 D20 -2.52743 0.00002 0.00000 0.00334 0.00406 -2.52337 D21 -3.13824 0.00029 0.00000 0.05909 0.05959 -3.07865 D22 0.20708 -0.00017 0.00000 0.00739 0.00800 0.21509 D23 -1.06052 0.00022 0.00000 -0.03161 -0.03122 -1.09173 D24 -2.72881 -0.00029 0.00000 -0.04899 -0.04865 -2.77746 D25 0.58779 -0.00050 0.00000 -0.07762 -0.07740 0.51039 D26 1.87568 0.00056 0.00000 0.01949 0.02001 1.89569 D27 0.20739 0.00006 0.00000 0.00211 0.00257 0.20996 D28 -2.75919 -0.00016 0.00000 -0.02652 -0.02618 -2.78537 D29 0.61184 0.00020 0.00000 0.02032 0.02275 0.63459 D30 -2.55427 0.00013 0.00000 -0.00348 -0.00604 -2.56031 D31 2.56225 0.00042 0.00000 0.01455 0.01643 2.57868 D32 -0.60386 0.00034 0.00000 -0.00925 -0.01237 -0.61623 D33 -1.63088 0.00005 0.00000 0.03069 0.03273 -1.59815 D34 1.48620 -0.00003 0.00000 0.00689 0.00393 1.49013 D35 0.50709 -0.00028 0.00000 0.04517 0.04530 0.55239 D36 -2.75306 -0.00000 0.00000 0.05295 0.05308 -2.69998 D37 1.86665 -0.00025 0.00000 -0.02723 -0.02742 1.83924 D38 -1.39350 0.00003 0.00000 -0.01944 -0.01963 -1.41313 D39 -2.46019 -0.00052 0.00000 0.01590 0.01595 -2.44424 D40 0.56284 -0.00024 0.00000 0.02368 0.02374 0.58657 D41 0.39135 -0.00032 0.00000 0.02190 0.02083 0.41218 D42 -2.67489 -0.00053 0.00000 0.08892 0.08785 -2.58704 D43 0.21095 -0.00026 0.00000 -0.04752 -0.04705 0.16390 D44 -2.85530 -0.00047 0.00000 0.01950 0.01998 -2.83532 D45 -1.64474 0.00046 0.00000 -0.02027 -0.01981 -1.66455 D46 1.54720 -0.00045 0.00000 -0.03102 -0.03055 1.51665 D47 -1.45980 0.00042 0.00000 0.05333 0.05286 -1.40695 D48 1.73214 -0.00048 0.00000 0.04257 0.04211 1.77425 D49 -0.34273 -0.00021 0.00000 -0.10822 -0.10846 -0.45118 D50 2.81635 0.00006 0.00000 -0.09537 -0.09564 2.72071 D51 2.73240 -0.00007 0.00000 -0.16679 -0.16652 2.56588 D52 -0.39171 0.00019 0.00000 -0.15394 -0.15370 -0.54541 D53 3.12458 -0.00020 0.00000 -0.01663 -0.01666 3.10792 D54 0.00006 0.00006 0.00000 -0.00394 -0.00391 -0.00385 D55 3.14094 -0.00004 0.00000 0.00959 0.00959 -3.13266 D56 -1.05587 0.00003 0.00000 0.01106 0.01107 -1.04480 D57 1.05544 -0.00010 0.00000 0.00838 0.00837 1.06381 D58 3.06686 0.00074 0.00000 0.01030 0.01031 3.07718 D59 -0.02558 -0.00007 0.00000 -0.00001 -0.00003 -0.02561 D60 -3.09617 0.00008 0.00000 -0.01311 -0.01311 -3.10928 D61 -1.00876 0.00008 0.00000 -0.01378 -0.01378 -1.02255 D62 1.10371 0.00007 0.00000 -0.01376 -0.01376 1.08995 D63 3.03075 0.00026 0.00000 0.00886 0.00886 3.03961 D64 -0.07667 0.00012 0.00000 0.00675 0.00676 -0.06991 D65 0.00636 0.00001 0.00000 0.00122 0.00122 0.00758 D66 -3.10106 -0.00013 0.00000 -0.00088 -0.00088 -3.10194 D67 -3.05638 -0.00020 0.00000 -0.00681 -0.00681 -3.06318 D68 0.12191 -0.00019 0.00000 -0.00982 -0.00982 0.11210 D69 -0.03003 0.00008 0.00000 0.00083 0.00083 -0.02919 D70 -3.13493 0.00010 0.00000 -0.00217 -0.00217 -3.13710 D71 0.01571 -0.00012 0.00000 -0.00364 -0.00364 0.01207 D72 -3.12693 -0.00009 0.00000 -0.00130 -0.00130 -3.12822 D73 3.12275 0.00002 0.00000 -0.00155 -0.00154 3.12121 D74 -0.01988 0.00005 0.00000 0.00080 0.00080 -0.01908 D75 -0.01449 0.00014 0.00000 0.00398 0.00398 -0.01051 D76 3.14063 0.00003 0.00000 0.00044 0.00044 3.14107 D77 3.12815 0.00011 0.00000 0.00162 0.00162 3.12978 D78 0.00008 -0.00000 0.00000 -0.00191 -0.00191 -0.00183 D79 -0.00911 -0.00004 0.00000 -0.00191 -0.00191 -0.01102 D80 -3.14106 -0.00007 0.00000 -0.00264 -0.00264 3.13948 D81 3.11896 0.00007 0.00000 0.00163 0.00163 3.12059 D82 -0.01299 0.00004 0.00000 0.00090 0.00090 -0.01209 D83 0.03160 -0.00007 0.00000 -0.00050 -0.00050 0.03110 D84 3.13621 -0.00009 0.00000 0.00249 0.00250 3.13871 D85 -3.11959 -0.00004 0.00000 0.00022 0.00022 -3.11937 D86 -0.01498 -0.00006 0.00000 0.00322 0.00322 -0.01176 D87 3.09830 -0.00018 0.00000 -0.00425 -0.00422 3.09408 D88 -0.02780 -0.00012 0.00000 0.01028 0.01029 -0.01750 D89 0.00623 0.00016 0.00000 0.00526 0.00527 0.01150 D90 -3.11986 0.00023 0.00000 0.01978 0.01978 -3.10008 D91 -3.11588 0.00010 0.00000 0.00198 0.00202 -3.11386 D92 0.02316 0.00020 0.00000 0.00556 0.00560 0.02875 D93 -0.01825 -0.00022 0.00000 -0.00680 -0.00681 -0.02506 D94 3.12078 -0.00012 0.00000 -0.00321 -0.00323 3.11755 D95 0.00520 -0.00000 0.00000 0.00075 0.00076 0.00597 D96 -3.13573 -0.00004 0.00000 -0.00030 -0.00030 -3.13603 D97 3.13163 -0.00007 0.00000 -0.01345 -0.01344 3.11819 D98 -0.00930 -0.00010 0.00000 -0.01451 -0.01451 -0.02380 D99 -0.00494 -0.00010 0.00000 -0.00535 -0.00535 -0.01030 D100 -3.13824 -0.00002 0.00000 -0.00155 -0.00155 -3.13979 D101 3.13598 -0.00006 0.00000 -0.00428 -0.00428 3.13170 D102 0.00268 0.00002 0.00000 -0.00048 -0.00047 0.00221 D103 -0.00689 0.00004 0.00000 0.00381 0.00381 -0.00308 D104 -3.13343 0.00009 0.00000 0.00465 0.00465 -3.12878 D105 3.12642 -0.00004 0.00000 0.00000 -0.00000 3.12642 D106 -0.00013 0.00001 0.00000 0.00084 0.00084 0.00072 D107 0.01878 0.00012 0.00000 0.00229 0.00229 0.02106 D108 -3.12025 0.00002 0.00000 -0.00130 -0.00129 -3.12155 D109 -3.13776 0.00007 0.00000 0.00146 0.00146 -3.13630 D110 0.00639 -0.00004 0.00000 -0.00213 -0.00212 0.00427 Item Value Threshold Converged? Maximum Force 0.005750 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.537799 0.001800 NO RMS Displacement 0.106797 0.001200 NO Predicted change in Energy=-7.143956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451708 -0.224910 -0.364689 2 6 0 0.351093 -0.688563 0.981404 3 6 0 1.293796 -0.733533 2.037815 4 6 0 2.411991 0.021053 2.328400 5 6 0 2.723693 -1.708938 -0.711952 6 6 0 1.500982 -1.566603 -1.025260 7 6 0 0.607075 -2.468824 -1.808728 8 8 0 -0.587247 -2.600659 -1.620059 9 8 0 1.294072 -3.157925 -2.738662 10 6 0 0.522208 -4.090842 -3.519556 11 1 0 1.231973 -4.557158 -4.203641 12 1 0 0.059402 -4.843114 -2.875910 13 1 0 -0.261604 -3.571429 -4.076880 14 6 0 4.022268 -1.658301 -0.162801 15 8 0 4.873486 -0.815719 -0.436503 16 8 0 4.244652 -2.705521 0.689850 17 6 0 5.570186 -2.776941 1.229256 18 1 0 5.582571 -3.674228 1.850384 19 1 0 6.316337 -2.854973 0.433527 20 1 0 5.800042 -1.895066 1.835653 21 1 0 3.130125 -0.455557 2.997007 22 6 0 2.721723 1.410472 2.021649 23 6 0 1.710157 2.389671 1.944099 24 6 0 2.035185 3.730209 1.770110 25 6 0 3.372602 4.119802 1.655541 26 6 0 4.387192 3.161093 1.728593 27 6 0 4.067268 1.822073 1.928277 28 1 0 4.855203 1.075760 1.982509 29 1 0 5.427905 3.459992 1.637986 30 1 0 3.624043 5.168157 1.519118 31 1 0 1.245218 4.474427 1.724722 32 1 0 0.673492 2.087391 2.052195 33 1 0 1.171294 -1.615503 2.670057 34 1 0 -0.457304 -1.408865 1.098237 35 1 0 -0.480423 -0.473990 -0.869069 36 6 0 0.962199 1.083292 -0.920944 37 6 0 2.305087 1.432946 -1.108654 38 6 0 2.644114 2.656834 -1.686370 39 6 0 1.654294 3.557276 -2.080974 40 6 0 0.312055 3.218689 -1.904310 41 6 0 -0.026575 1.988811 -1.341539 42 1 0 -1.075500 1.724704 -1.224549 43 1 0 -0.473442 3.902166 -2.216471 44 1 0 1.925398 4.508383 -2.531979 45 1 0 3.693264 2.901988 -1.825765 46 1 0 3.100410 0.749740 -0.834885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427258 0.000000 3 C 2.596120 1.416586 0.000000 4 C 3.340051 2.562275 1.379928 0.000000 5 C 2.735844 3.088341 3.249190 3.511946 0.000000 6 C 1.826874 2.473843 3.181094 3.820684 1.270214 7 C 2.672927 3.319593 4.275362 5.154905 2.502083 8 O 2.880897 3.362173 4.517137 5.608845 3.547132 9 O 3.866251 4.563535 5.356529 6.085290 2.872444 10 C 4.990349 5.644770 6.538444 7.394427 4.289830 11 H 5.840783 6.528911 7.319816 8.063500 4.746523 12 H 5.271427 5.676641 6.523579 7.501976 4.648034 13 H 5.048600 5.854277 6.918267 7.815475 4.868636 14 C 3.852826 3.965744 3.625254 3.408710 1.410825 15 O 4.461651 4.741168 4.352377 3.795238 2.344211 16 O 4.653161 4.394647 3.796484 3.671198 2.295984 17 C 5.937368 5.626872 4.807993 4.360170 3.607138 18 H 6.567351 6.085860 5.203500 4.892462 4.312901 19 H 6.476747 6.370058 5.683324 5.206341 3.941143 20 H 6.019601 5.645922 4.657926 3.923416 3.998607 21 H 4.304430 3.440925 2.090317 1.090829 3.936054 22 C 3.677234 3.332858 2.576042 1.456199 4.147685 23 C 3.708131 3.499909 3.152228 2.500122 4.988032 24 C 4.765263 4.794139 4.532805 3.769816 6.018222 25 C 5.611548 5.718771 5.293621 4.263244 6.324580 26 C 5.597757 5.627454 4.983254 3.757797 5.695673 27 C 4.745535 4.583646 3.772965 2.478651 4.609125 28 H 5.156729 4.939844 3.995024 2.683530 4.422443 29 H 6.507822 6.589054 5.902235 4.625874 6.289103 30 H 6.534341 6.730713 6.366242 5.349456 7.285790 31 H 5.203755 5.292301 5.217589 4.643095 6.808618 32 H 3.352202 2.992734 2.888355 2.714484 5.124056 33 H 3.414855 2.093679 1.092066 2.081917 3.722453 34 H 2.090025 1.089032 2.098865 3.433777 3.672270 35 H 1.088719 2.040028 3.415434 4.339924 3.437461 36 C 1.510435 2.670552 3.487845 3.713285 3.308033 37 C 2.595570 3.561915 3.951785 3.717285 3.194376 38 C 3.854599 4.854549 5.214164 4.808285 4.473901 39 C 4.323977 5.394779 5.958643 5.702768 5.545344 40 C 3.774693 4.857518 5.667823 5.705299 5.614198 41 C 2.466485 3.564692 4.535919 4.825674 4.651204 42 H 2.621587 3.567247 4.722236 5.261983 5.146505 43 H 4.617115 5.655180 6.535425 6.636612 6.630968 44 H 5.410449 6.467653 6.982808 6.632962 6.527239 45 H 4.734968 5.651758 5.822517 5.215221 4.841621 46 H 2.861232 3.595325 3.703560 3.318325 2.490407 6 7 8 9 10 6 C 0.000000 7 C 1.492278 0.000000 8 O 2.404944 1.216298 0.000000 9 O 2.347522 1.345957 2.258578 0.000000 10 C 3.681208 2.359042 2.656995 1.440800 0.000000 11 H 4.372401 3.238402 3.716496 2.026790 1.090500 12 H 4.029712 2.660090 2.650268 2.093587 1.092878 13 H 4.054432 2.667368 2.661654 2.093309 1.093051 14 C 2.666294 3.876799 4.925370 4.040666 5.425447 15 O 3.504889 4.776822 5.865699 4.857785 6.258216 16 O 3.430227 4.419376 5.356671 4.545909 5.787470 17 C 4.806889 5.827243 6.787021 5.845911 7.054051 18 H 5.419482 6.292668 7.159831 6.302153 7.390338 19 H 5.193804 6.145934 7.207036 5.947917 7.122231 20 H 5.174420 6.370057 7.296387 6.543924 7.832958 21 H 4.479638 5.789138 6.303778 6.600892 7.904563 22 C 4.431347 5.847432 6.348267 6.750481 8.112168 23 C 4.951056 6.237426 6.548641 7.271671 8.559194 24 C 6.012960 7.299013 7.645279 8.265873 9.562349 25 C 6.559334 7.940988 8.460175 8.751835 10.115387 26 C 6.185873 7.648391 8.316027 8.333891 9.750473 27 C 5.176130 6.659575 7.335922 7.366906 8.786859 28 H 5.222984 6.707023 7.490983 7.272909 8.702950 29 H 6.912327 8.382786 9.139388 8.946533 10.376956 30 H 7.505881 8.860030 9.377841 9.637484 10.988116 31 H 6.642429 7.816728 8.037558 8.841775 10.069212 32 H 4.848417 5.972457 6.087096 7.130973 8.320930 33 H 3.710317 4.594128 4.740052 5.625689 6.697755 34 H 2.892923 3.272134 2.970924 4.565996 5.429222 35 H 2.268075 2.458652 2.257902 3.721251 4.594776 36 C 2.706125 3.678559 4.057221 4.626246 5.806724 37 C 3.106579 4.312442 4.989700 4.975457 6.285168 38 C 4.425070 5.516962 6.171493 6.061465 7.307133 39 C 5.233753 6.122472 6.569407 6.756940 7.864149 40 C 5.008522 5.695961 5.895282 6.505513 7.488820 41 C 3.882581 4.526619 4.631972 5.494083 6.481289 42 H 4.184576 4.556095 4.370765 5.634489 6.452930 43 H 5.935046 6.474819 6.531110 7.296689 8.159505 44 H 6.273419 7.137400 7.594963 7.695035 8.768747 45 H 5.041351 6.194391 6.974541 6.581190 7.862837 46 H 2.821322 4.186197 5.043856 4.707129 6.106211 11 12 13 14 15 11 H 0.000000 12 H 1.794314 0.000000 13 H 1.794019 1.778358 0.000000 14 C 5.702412 5.762664 6.109962 0.000000 15 O 6.438192 6.733946 6.871349 1.228589 0.000000 16 O 6.037471 5.899175 6.616484 1.368627 2.288112 17 C 7.176743 7.175667 7.924397 2.363309 2.665809 18 H 7.507229 7.362713 8.324507 3.248296 3.728771 19 H 7.088831 7.352164 8.007896 2.655256 2.645246 20 H 8.026648 7.990292 8.632021 2.685211 2.680707 21 H 8.501497 7.948028 8.441111 3.496698 3.867559 22 C 8.751354 8.377432 8.420904 3.985048 3.953292 23 C 9.288801 8.847071 8.699124 5.115757 5.093961 24 C 10.247503 9.949427 9.632053 6.059760 5.795736 25 C 10.686531 10.575689 10.257833 6.092201 5.566746 26 C 10.233192 10.197968 10.032032 5.190096 4.554026 27 C 9.291604 9.141549 9.159198 4.060497 3.633196 28 H 9.117347 9.035321 9.192077 3.573686 3.070773 29 H 10.770569 10.869115 10.699117 5.604960 4.784620 30 H 11.534892 11.499934 11.081237 7.041872 6.418125 31 H 10.803481 10.458898 10.033190 6.991789 6.769112 32 H 9.143163 8.526150 8.394178 5.490967 5.679931 33 H 7.476948 6.512413 7.169379 4.019325 4.898632 34 H 6.393381 5.277774 5.612202 4.660365 5.578940 35 H 5.542917 4.838188 4.464533 4.709101 5.382215 36 C 6.531735 6.305492 5.755350 4.177934 4.374825 37 C 6.827289 6.896030 6.359406 3.660486 3.479218 38 C 7.769973 8.021532 7.276606 4.779222 4.311716 39 C 8.398102 8.587325 7.646747 6.040607 5.673673 40 C 8.160697 8.124069 7.152262 6.370522 6.263988 41 C 7.254329 7.002634 6.201097 5.575300 5.717961 42 H 7.325382 6.866676 6.070193 6.209611 6.516533 43 H 8.855363 8.786279 7.704584 7.439607 7.349583 44 H 9.244421 9.542050 8.511936 6.930935 6.436482 45 H 8.206773 8.619418 7.912878 4.865175 4.140570 46 H 6.557648 6.685322 6.362874 2.664617 2.398577 16 17 18 19 20 16 O 0.000000 17 C 1.432865 0.000000 18 H 2.018728 1.091365 0.000000 19 H 2.092826 1.093625 1.793622 0.000000 20 H 2.094980 1.094648 1.792465 1.775934 0.000000 21 H 3.409909 3.803638 4.205839 4.741368 3.247981 22 C 4.586327 5.126018 5.836777 5.799776 4.520754 23 C 5.827331 6.488814 7.195502 7.141780 5.924347 24 C 6.889654 7.425076 8.210730 7.967392 6.769207 25 C 6.948241 7.250942 8.103631 7.668532 6.488724 26 C 5.959569 6.075282 6.940128 6.449173 5.250937 27 C 4.697262 4.888591 5.701889 5.400680 4.102219 28 H 4.042503 3.990225 4.807173 4.470450 3.120912 29 H 6.349221 6.251931 7.139057 6.489901 5.371611 30 H 7.941514 8.185113 9.062745 8.532149 7.397586 31 H 7.849791 8.457729 9.231956 9.005751 7.831294 32 H 6.130348 6.951012 7.572057 7.673901 6.495257 33 H 3.815087 4.772326 4.936556 5.745418 4.711655 34 H 4.894536 6.182187 6.494435 6.958110 6.319379 35 H 5.453099 6.805617 7.375422 7.318592 6.984212 36 C 5.265383 6.384223 7.187635 6.783164 6.314599 37 C 4.911562 5.818062 6.751373 6.070807 5.653257 38 C 6.079720 6.825591 7.824674 6.954078 6.563865 39 C 7.321888 8.149487 9.120395 8.317109 7.890198 40 C 7.569098 8.568240 9.454542 8.854730 8.381873 41 C 6.663833 7.787497 8.586088 8.175918 7.689506 42 H 7.183024 8.393516 9.106788 8.852226 8.351086 43 H 8.623725 9.644114 10.517431 9.938939 9.454322 44 H 8.234047 8.972586 9.976730 9.071580 8.665635 45 H 6.170617 6.716117 7.767250 6.717701 6.391887 46 H 3.946256 4.774720 5.739625 4.994498 4.627611 21 22 23 24 25 21 H 0.000000 22 C 2.144803 0.000000 23 C 3.349664 1.410003 0.000000 24 C 4.497200 2.432239 1.390309 0.000000 25 C 4.774121 2.810364 2.416679 1.397709 0.000000 26 C 4.033515 2.433997 2.794289 2.420239 1.397803 27 C 2.684775 1.410186 2.424539 2.792017 2.415886 28 H 2.519927 2.159931 3.408688 3.878623 3.401647 29 H 4.739014 3.416307 3.880843 3.406028 2.158687 30 H 5.835603 3.897039 3.400522 2.157582 1.086684 31 H 5.429211 3.414096 2.147208 1.086264 2.157848 32 H 3.659823 2.157406 1.085234 2.152355 3.401943 33 H 2.299868 3.461328 4.105948 5.489340 6.226453 34 H 4.169386 4.348283 4.454464 5.751000 6.748698 35 H 5.289891 4.707567 4.573086 5.564966 6.505565 36 C 4.734797 3.444100 3.236440 3.924187 4.654966 37 C 4.593863 3.157987 3.254008 3.692905 3.999944 38 C 5.644219 3.912652 3.758186 3.670175 3.720126 39 C 6.638283 4.751809 4.191377 3.873736 4.150972 40 C 6.742737 4.948666 4.177584 4.090500 4.780323 41 C 5.895987 4.381626 3.737960 4.118941 5.007795 42 H 6.345262 5.005541 4.271112 4.760923 5.815240 43 H 7.691281 5.863384 4.936202 4.713344 5.461859 44 H 7.527399 5.564773 4.956868 4.373279 4.447552 45 H 5.903335 4.239234 4.290345 4.045428 3.702078 46 H 4.017091 2.956308 3.513536 4.099256 4.199241 26 27 28 29 30 26 C 0.000000 27 C 1.391114 0.000000 28 H 2.152236 1.086630 0.000000 29 H 1.086570 2.149042 2.476135 0.000000 30 H 2.157449 3.400020 4.298627 2.487142 0.000000 31 H 3.405417 3.878194 4.964815 4.304820 2.486432 32 H 3.879320 3.406386 4.302901 4.965888 4.298958 33 H 5.834743 4.555637 4.613763 6.704071 7.304702 34 H 6.689619 5.621359 5.931107 7.657205 7.751887 35 H 6.607220 5.811931 6.245168 7.527940 7.374544 36 C 4.802904 4.278470 4.856498 5.669159 5.452104 37 C 3.920666 3.532654 4.023178 4.626548 4.753591 38 C 3.867114 3.973395 4.566112 4.409751 4.188336 39 C 4.705157 4.990738 5.737215 5.299083 4.408573 40 C 5.459674 5.544445 6.351353 6.227199 5.146800 41 C 5.502844 5.242045 5.976178 6.386963 5.623043 42 H 6.373795 6.033063 6.773447 7.314343 6.439781 43 H 6.303847 6.490283 7.349453 7.062454 5.687420 44 H 5.101774 5.630075 6.383357 5.545745 4.442081 45 H 3.630720 3.924146 4.380429 3.913811 4.040860 46 H 3.747246 3.117656 3.335161 4.344859 5.033680 31 32 33 34 35 31 H 0.000000 32 H 2.476297 0.000000 33 H 6.163309 3.786949 0.000000 34 H 6.156638 3.796386 2.272806 0.000000 35 H 5.847429 4.052898 4.068984 2.178260 0.000000 36 C 4.310389 3.151369 4.496944 3.507553 2.123435 37 C 4.289749 3.616817 4.985698 4.536195 3.384209 38 C 4.110487 4.264327 6.276983 5.822606 4.498086 39 C 3.935967 4.495067 7.040116 6.263288 4.719834 40 C 3.951904 4.130908 6.710628 5.569690 3.916072 41 C 4.147011 3.466589 5.524388 4.205024 2.548449 42 H 4.652409 3.731966 5.601162 3.949272 2.305372 43 H 4.337543 4.778115 7.551687 6.260559 4.578895 44 H 4.310835 5.333209 8.070429 7.339588 5.777307 45 H 4.590365 4.982084 6.854230 6.660365 5.452721 46 H 4.885348 4.001809 4.647632 4.588449 3.784316 36 37 38 39 40 36 C 0.000000 37 C 1.400300 0.000000 38 C 2.427087 1.395205 0.000000 39 C 2.818734 2.425225 1.395081 0.000000 40 C 2.439183 2.791795 2.408667 1.395513 0.000000 41 C 1.405183 2.408292 2.774481 2.414988 1.394267 42 H 2.157731 3.395132 3.862340 3.397581 2.149273 43 H 3.418407 3.878728 3.398678 2.159761 1.087011 44 H 3.905692 3.410033 2.158666 1.086971 2.158739 45 H 3.403685 2.144614 1.086392 2.156834 3.396917 46 H 2.165781 1.083632 2.137812 3.395033 3.874828 41 42 43 44 45 41 C 0.000000 42 H 1.087972 0.000000 43 H 2.150843 2.467331 0.000000 44 H 3.402292 4.296932 2.494289 0.000000 45 H 3.860773 4.948593 4.302842 2.490902 0.000000 46 H 3.401474 4.305881 4.961752 4.288143 2.442436 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.706495 1.245463 1.008383 2 6 0 -0.606853 0.401587 2.155122 3 6 0 -0.045412 -0.886648 2.333868 4 6 0 0.962803 -1.567791 1.682909 5 6 0 -1.737414 -0.834358 -0.439511 6 6 0 -1.970197 0.294813 0.093620 7 6 0 -3.263470 1.019814 0.263067 8 8 0 -3.537224 1.745199 1.200220 9 8 0 -4.118696 0.743858 -0.738950 10 6 0 -5.414934 1.365181 -0.640817 11 1 0 -5.968192 1.027680 -1.517850 12 1 0 -5.923292 1.055387 0.275688 13 1 0 -5.321727 2.454249 -0.642930 14 6 0 -1.223141 -2.070704 -0.883808 15 8 0 -0.411778 -2.212621 -1.795389 16 8 0 -1.780807 -3.117496 -0.200893 17 6 0 -1.374702 -4.417217 -0.646881 18 1 0 -1.930406 -5.123174 -0.027288 19 1 0 -1.616980 -4.565549 -1.702966 20 1 0 -0.298200 -4.564243 -0.513529 21 1 0 0.939550 -2.651885 1.801690 22 6 0 2.147109 -1.073762 0.994526 23 6 0 2.799528 0.105934 1.407776 24 6 0 3.995699 0.496874 0.816763 25 6 0 4.557753 -0.271326 -0.206739 26 6 0 3.922512 -1.442613 -0.629123 27 6 0 2.738899 -1.850696 -0.022717 28 1 0 2.242982 -2.759671 -0.352256 29 1 0 4.355472 -2.041302 -1.425836 30 1 0 5.492537 0.036623 -0.667422 31 1 0 4.492860 1.401697 1.154545 32 1 0 2.371267 0.690766 2.215425 33 1 0 -0.608987 -1.493053 3.046092 34 1 0 -1.362602 0.646199 2.900105 35 1 0 -1.310286 2.107858 1.285907 36 6 0 0.344526 1.694777 0.021020 37 6 0 0.842737 0.946387 -1.052544 38 6 0 1.776502 1.500126 -1.928930 39 6 0 2.236450 2.804881 -1.749164 40 6 0 1.743904 3.563228 -0.686261 41 6 0 0.798901 3.014936 0.179954 42 1 0 0.406055 3.619229 0.994929 43 1 0 2.081407 4.585682 -0.537027 44 1 0 2.962757 3.230684 -2.436679 45 1 0 2.143485 0.900285 -2.757037 46 1 0 0.492113 -0.062306 -1.236551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2774982 0.1770755 0.1358538 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.8779676689 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.29D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999931 -0.002980 0.002383 -0.011141 Ang= -1.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12310386 A.U. after 14 cycles NFock= 14 Conv=0.76D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.000581995 -0.000587108 -0.000559148 2 6 0.000113224 0.000524567 0.000969086 3 6 0.003491358 0.001635802 0.001748730 4 6 -0.003754672 -0.001131008 -0.002005567 5 6 -0.002004156 -0.000308232 -0.000509192 6 6 0.000454302 -0.001701981 -0.000350682 7 6 -0.000651714 -0.001830207 -0.000569511 8 8 0.000154516 0.000827510 -0.000350146 9 8 0.000792467 -0.000612945 -0.000930433 10 6 -0.000403159 0.001209107 0.001467716 11 1 0.000476585 0.000678592 0.000517631 12 1 0.000105056 -0.000011477 0.000494593 13 1 -0.000045804 0.000490069 0.000033569 14 6 0.001448448 -0.000087844 0.001285833 15 8 0.000472528 -0.000792084 0.000421467 16 8 0.000890468 0.000551937 -0.000700985 17 6 -0.000507487 0.000296967 -0.000310211 18 1 -0.000107098 0.000101165 -0.000168600 19 1 -0.000100308 0.000030153 -0.000341748 20 1 -0.000292029 0.000246883 0.000151708 21 1 -0.000183693 -0.000374679 -0.000414913 22 6 -0.000362983 -0.000753404 0.001097955 23 6 -0.000069310 -0.000189163 -0.000502488 24 6 0.000006149 0.000078058 0.000059519 25 6 -0.000013034 -0.000010032 -0.000043578 26 6 0.000002854 -0.000091492 0.000009073 27 6 0.000239113 -0.000204745 0.000572207 28 1 -0.000022557 0.000086845 -0.000109375 29 1 -0.000030185 -0.000018189 0.000085094 30 1 -0.000024937 0.000008715 -0.000019301 31 1 0.000014124 -0.000036667 -0.000063117 32 1 0.000021948 0.000009284 -0.000101184 33 1 0.000546070 0.000639509 0.000062347 34 1 0.000053737 -0.000046989 -0.000000401 35 1 -0.000037747 0.000326321 -0.000861356 36 6 0.000160749 0.000521514 0.001206709 37 6 0.000206347 -0.000513790 -0.001145505 38 6 -0.000146031 0.000033723 0.000072677 39 6 -0.000091920 -0.000012631 -0.000012791 40 6 -0.000053271 0.000117445 0.000199077 41 6 -0.000100608 0.000448758 -0.000045896 42 1 0.000078861 0.000054029 -0.000019358 43 1 0.000012215 0.000058775 -0.000054931 44 1 -0.000033001 -0.000001016 -0.000046572 45 1 -0.000023046 -0.000047986 -0.000094969 46 1 -0.000100372 0.000387941 -0.000123033 ------------------------------------------------------------------- Cartesian Forces: Max 0.003754672 RMS 0.000736374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005054824 RMS 0.000625360 Search for a saddle point. Step number 70 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01722 0.00009 0.00167 0.00377 0.00687 Eigenvalues --- 0.00971 0.01199 0.01433 0.01514 0.01585 Eigenvalues --- 0.01730 0.01778 0.01910 0.01984 0.02010 Eigenvalues --- 0.02108 0.02126 0.02137 0.02143 0.02143 Eigenvalues --- 0.02152 0.02153 0.02156 0.02157 0.02167 Eigenvalues --- 0.02169 0.02238 0.02248 0.02297 0.02334 Eigenvalues --- 0.02462 0.02577 0.02892 0.03444 0.04358 Eigenvalues --- 0.04654 0.05191 0.05678 0.06436 0.06763 Eigenvalues --- 0.07269 0.07902 0.08175 0.09425 0.10167 Eigenvalues --- 0.10176 0.10636 0.10644 0.13605 0.15634 Eigenvalues --- 0.15959 0.15994 0.15995 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16011 Eigenvalues --- 0.16012 0.16025 0.16027 0.16038 0.16056 Eigenvalues --- 0.16091 0.16123 0.17869 0.20264 0.21159 Eigenvalues --- 0.22001 0.22010 0.22037 0.22045 0.23528 Eigenvalues --- 0.23828 0.24701 0.24936 0.25054 0.25167 Eigenvalues --- 0.25425 0.26255 0.28434 0.29462 0.31627 Eigenvalues --- 0.31993 0.32633 0.34398 0.34429 0.34443 Eigenvalues --- 0.34453 0.34463 0.34469 0.34756 0.34762 Eigenvalues --- 0.34778 0.34781 0.34890 0.35149 0.35153 Eigenvalues --- 0.35175 0.35178 0.35183 0.35187 0.35190 Eigenvalues --- 0.35233 0.35469 0.36024 0.36131 0.37854 Eigenvalues --- 0.39010 0.39962 0.40273 0.41611 0.41752 Eigenvalues --- 0.42024 0.42188 0.45049 0.45344 0.45726 Eigenvalues --- 0.45936 0.46393 0.46415 0.46470 0.46714 Eigenvalues --- 0.47367 0.54804 0.55289 0.62018 0.64801 Eigenvalues --- 0.96877 0.97805 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D13 D14 1 -0.72213 -0.24526 -0.22221 0.20795 0.19906 D6 A24 D52 D51 D25 1 -0.18447 -0.17037 0.14081 0.11610 0.11579 RFO step: Lambda0=2.350482447D-05 Lambda=-7.83229642D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05279746 RMS(Int)= 0.00193328 Iteration 2 RMS(Cart)= 0.00652362 RMS(Int)= 0.00034145 Iteration 3 RMS(Cart)= 0.00003380 RMS(Int)= 0.00034103 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00034103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69713 0.00110 0.00000 -0.00106 -0.00137 2.69576 R2 3.45229 0.00089 0.00000 0.04598 0.04610 3.49839 R3 2.05738 0.00036 0.00000 0.00076 0.00076 2.05814 R4 2.85431 0.00090 0.00000 0.00423 0.00423 2.85854 R5 2.67696 0.00019 0.00000 -0.00099 -0.00132 2.67564 R6 2.05797 -0.00001 0.00000 0.00028 0.00028 2.05825 R7 2.60769 -0.00505 0.00000 -0.00971 -0.00981 2.59787 R8 2.06371 -0.00054 0.00000 -0.00128 -0.00128 2.06243 R9 6.63662 0.00012 0.00000 -0.11679 -0.11664 6.51998 R10 2.06137 -0.00021 0.00000 -0.00021 -0.00021 2.06116 R11 2.75182 -0.00133 0.00000 -0.00519 -0.00519 2.74663 R12 2.40036 -0.00033 0.00000 -0.00489 -0.00465 2.39571 R13 2.66607 0.00180 0.00000 0.00480 0.00480 2.67087 R14 2.82000 -0.00106 0.00000 -0.00419 -0.00419 2.81581 R15 2.29847 -0.00030 0.00000 -0.00081 -0.00081 2.29766 R16 2.54349 -0.00152 0.00000 -0.00139 -0.00139 2.54210 R17 2.72272 -0.00297 0.00000 -0.00704 -0.00704 2.71568 R18 2.06075 -0.00030 0.00000 -0.00078 -0.00078 2.05997 R19 2.06524 0.00025 0.00000 0.00080 0.00080 2.06604 R20 2.06557 0.00025 0.00000 0.00061 0.00061 2.06618 R21 2.32170 -0.00031 0.00000 -0.00045 -0.00045 2.32124 R22 2.58633 -0.00181 0.00000 -0.00483 -0.00483 2.58150 R23 2.70772 -0.00122 0.00000 -0.00218 -0.00218 2.70554 R24 2.06238 -0.00018 0.00000 -0.00054 -0.00054 2.06184 R25 2.06665 0.00018 0.00000 0.00016 0.00016 2.06682 R26 2.06859 0.00022 0.00000 0.00068 0.00068 2.06926 R27 2.66452 -0.00008 0.00000 -0.00017 -0.00017 2.66435 R28 2.66487 0.00004 0.00000 0.00042 0.00042 2.66529 R29 2.62730 0.00001 0.00000 -0.00020 -0.00020 2.62711 R30 2.05079 -0.00003 0.00000 -0.00057 -0.00057 2.05022 R31 2.64129 0.00001 0.00000 0.00026 0.00026 2.64155 R32 2.05274 -0.00003 0.00000 -0.00020 -0.00020 2.05254 R33 2.64147 0.00007 0.00000 -0.00015 -0.00015 2.64131 R34 2.05354 0.00001 0.00000 0.00005 0.00005 2.05359 R35 2.62883 -0.00009 0.00000 -0.00025 -0.00025 2.62858 R36 2.05332 -0.00004 0.00000 -0.00015 -0.00015 2.05317 R37 2.05343 -0.00008 0.00000 -0.00032 -0.00032 2.05311 R38 2.64618 0.00023 0.00000 0.00040 0.00041 2.64659 R39 2.65541 0.00057 0.00000 0.00196 0.00197 2.65738 R40 2.63656 0.00009 0.00000 0.00088 0.00089 2.63744 R41 2.04777 -0.00035 0.00000 -0.00063 -0.00063 2.04714 R42 2.63632 -0.00001 0.00000 -0.00061 -0.00062 2.63571 R43 2.05298 -0.00002 0.00000 0.00011 0.00011 2.05310 R44 2.63714 -0.00026 0.00000 -0.00009 -0.00010 2.63704 R45 2.05408 0.00001 0.00000 -0.00000 -0.00000 2.05407 R46 2.63478 -0.00006 0.00000 -0.00056 -0.00057 2.63422 R47 2.05415 0.00004 0.00000 0.00016 0.00016 2.05431 R48 2.05597 -0.00009 0.00000 -0.00022 -0.00022 2.05575 A1 1.71422 -0.00062 0.00000 0.00260 0.00253 1.71675 A2 1.87785 0.00055 0.00000 0.01187 0.01171 1.88956 A3 2.28170 0.00008 0.00000 -0.00548 -0.00526 2.27644 A4 1.72765 0.00012 0.00000 -0.00582 -0.00568 1.72197 A5 1.88474 0.00068 0.00000 -0.00220 -0.00237 1.88237 A6 1.89326 -0.00074 0.00000 -0.00214 -0.00216 1.89110 A7 2.30062 0.00058 0.00000 -0.00527 -0.00502 2.29560 A8 1.94806 -0.00030 0.00000 0.00381 0.00369 1.95174 A9 1.97467 -0.00024 0.00000 -0.00093 -0.00112 1.97355 A10 2.31711 0.00015 0.00000 -0.00162 -0.00075 2.31635 A11 1.96355 0.00059 0.00000 0.00388 0.00341 1.96696 A12 1.99392 -0.00072 0.00000 -0.00366 -0.00411 1.98981 A13 1.18127 0.00008 0.00000 0.02345 0.02347 1.20474 A14 2.00823 -0.00045 0.00000 -0.00548 -0.00572 2.00251 A15 2.27805 0.00057 0.00000 0.00822 0.00846 2.28652 A16 1.83068 -0.00022 0.00000 -0.02291 -0.02283 1.80785 A17 1.84291 0.00032 0.00000 0.00488 0.00458 1.84749 A18 1.98884 -0.00015 0.00000 -0.00364 -0.00366 1.98518 A19 1.64376 -0.00034 0.00000 0.02344 0.02335 1.66712 A20 1.29433 0.00043 0.00000 0.01536 0.01433 1.30866 A21 2.93145 0.00008 0.00000 0.03370 0.03226 2.96371 A22 2.14836 -0.00000 0.00000 -0.00900 -0.00908 2.13927 A23 1.86483 -0.00022 0.00000 -0.00573 -0.00577 1.85906 A24 2.26318 0.00024 0.00000 0.01660 0.01661 2.27979 A25 2.18009 0.00002 0.00000 0.00468 0.00466 2.18475 A26 1.94607 -0.00071 0.00000 -0.00552 -0.00553 1.94053 A27 2.15660 0.00070 0.00000 0.00114 0.00113 2.15773 A28 2.01809 -0.00376 0.00000 -0.01427 -0.01427 2.00382 A29 1.84232 -0.00127 0.00000 -0.00733 -0.00734 1.83498 A30 1.93196 -0.00031 0.00000 -0.00155 -0.00156 1.93040 A31 1.93137 -0.00031 0.00000 -0.00147 -0.00148 1.92990 A32 1.92915 0.00066 0.00000 0.00320 0.00319 1.93234 A33 1.92844 0.00063 0.00000 0.00338 0.00337 1.93181 A34 1.90045 0.00056 0.00000 0.00353 0.00353 1.90398 A35 2.18416 0.00068 0.00000 -0.00196 -0.00196 2.18220 A36 1.94399 0.00077 0.00000 0.00575 0.00575 1.94974 A37 2.15432 -0.00147 0.00000 -0.00390 -0.00390 2.15042 A38 2.00753 -0.00207 0.00000 -0.00667 -0.00667 2.00086 A39 1.83976 -0.00004 0.00000 0.00010 0.00010 1.83986 A40 1.93994 -0.00034 0.00000 -0.00214 -0.00214 1.93780 A41 1.94189 -0.00040 0.00000 -0.00269 -0.00269 1.93920 A42 1.92591 0.00022 0.00000 0.00196 0.00196 1.92787 A43 1.92271 0.00020 0.00000 0.00054 0.00054 1.92325 A44 1.89366 0.00036 0.00000 0.00218 0.00218 1.89584 A45 2.11953 0.00032 0.00000 0.00444 0.00444 2.12398 A46 2.08908 -0.00048 0.00000 -0.00438 -0.00438 2.08469 A47 2.06939 0.00017 0.00000 0.00018 0.00018 2.06957 A48 2.10455 -0.00008 0.00000 -0.00029 -0.00029 2.10426 A49 2.07876 0.00006 0.00000 0.00048 0.00048 2.07924 A50 2.09943 0.00003 0.00000 -0.00024 -0.00024 2.09919 A51 2.09753 -0.00002 0.00000 0.00018 0.00018 2.09771 A52 2.08956 0.00000 0.00000 -0.00022 -0.00022 2.08934 A53 2.09609 0.00002 0.00000 0.00004 0.00004 2.09613 A54 2.09333 0.00003 0.00000 0.00005 0.00005 2.09337 A55 2.09509 -0.00004 0.00000 -0.00026 -0.00026 2.09483 A56 2.09473 0.00001 0.00000 0.00021 0.00021 2.09494 A57 2.09527 0.00002 0.00000 -0.00010 -0.00010 2.09517 A58 2.09692 0.00001 0.00000 0.00021 0.00021 2.09713 A59 2.09096 -0.00003 0.00000 -0.00011 -0.00011 2.09086 A60 2.10585 -0.00012 0.00000 0.00000 0.00000 2.10585 A61 2.08072 0.00012 0.00000 0.00027 0.00027 2.08099 A62 2.09612 -0.00000 0.00000 -0.00030 -0.00030 2.09583 A63 2.20155 0.00097 0.00000 0.00493 0.00489 2.20644 A64 2.01589 -0.00054 0.00000 -0.00374 -0.00378 2.01211 A65 2.06437 -0.00044 0.00000 -0.00186 -0.00187 2.06250 A66 2.10317 -0.00003 0.00000 -0.00005 -0.00005 2.10312 A67 2.10895 0.00025 0.00000 0.00131 0.00129 2.11025 A68 2.07069 -0.00022 0.00000 -0.00101 -0.00103 2.06966 A69 2.10703 0.00024 0.00000 0.00117 0.00117 2.10820 A70 2.07801 -0.00012 0.00000 -0.00051 -0.00051 2.07750 A71 2.09814 -0.00012 0.00000 -0.00066 -0.00066 2.09748 A72 2.08290 -0.00002 0.00000 -0.00055 -0.00056 2.08234 A73 2.10037 0.00005 0.00000 0.00051 0.00051 2.10088 A74 2.09985 -0.00002 0.00000 0.00006 0.00006 2.09991 A75 2.09292 -0.00009 0.00000 -0.00029 -0.00029 2.09262 A76 2.10148 -0.00002 0.00000 -0.00027 -0.00027 2.10122 A77 2.08868 0.00011 0.00000 0.00051 0.00051 2.08919 A78 2.11571 0.00034 0.00000 0.00154 0.00155 2.11726 A79 2.08265 -0.00014 0.00000 -0.00111 -0.00111 2.08153 A80 2.08483 -0.00021 0.00000 -0.00043 -0.00044 2.08439 D1 1.25202 0.00026 0.00000 -0.02343 -0.02376 1.22826 D2 -1.49108 0.00023 0.00000 -0.01602 -0.01619 -1.50727 D3 3.03579 0.00029 0.00000 -0.02617 -0.02638 3.00941 D4 0.29269 0.00026 0.00000 -0.01876 -0.01881 0.27388 D5 -0.88459 -0.00013 0.00000 -0.01908 -0.01927 -0.90386 D6 2.65549 -0.00016 0.00000 -0.01166 -0.01169 2.64380 D7 -1.22736 0.00041 0.00000 0.02736 0.02708 -1.20028 D8 1.79987 0.00054 0.00000 0.04423 0.04396 1.84383 D9 -3.13660 -0.00004 0.00000 0.01574 0.01562 -3.12098 D10 -0.10937 0.00009 0.00000 0.03261 0.03250 -0.07687 D11 1.17659 0.00050 0.00000 0.02121 0.02106 1.19765 D12 -2.07936 0.00064 0.00000 0.03807 0.03794 -2.04142 D13 1.39060 0.00071 0.00000 0.06770 0.06769 1.45829 D14 -1.80857 0.00043 0.00000 0.05347 0.05346 -1.75511 D15 -0.67845 0.00082 0.00000 0.07078 0.07084 -0.60761 D16 2.40557 0.00054 0.00000 0.05655 0.05661 2.46217 D17 -2.53475 0.00070 0.00000 0.07933 0.07929 -2.45547 D18 0.54926 0.00042 0.00000 0.06510 0.06505 0.61432 D19 0.46608 0.00019 0.00000 -0.01509 -0.01513 0.45095 D20 -2.52337 0.00006 0.00000 -0.00270 -0.00259 -2.52596 D21 -3.07865 0.00021 0.00000 -0.02178 -0.02196 -3.10061 D22 0.21509 0.00008 0.00000 -0.00940 -0.00942 0.20567 D23 -1.09173 -0.00024 0.00000 0.00410 0.00442 -1.08731 D24 -2.77746 -0.00018 0.00000 0.01880 0.01888 -2.75858 D25 0.51039 0.00004 0.00000 0.02738 0.02749 0.53788 D26 1.89569 -0.00003 0.00000 -0.00794 -0.00774 1.88795 D27 0.20996 0.00003 0.00000 0.00676 0.00671 0.21668 D28 -2.78537 0.00025 0.00000 0.01533 0.01533 -2.77004 D29 0.63459 0.00014 0.00000 -0.00075 -0.00176 0.63283 D30 -2.56031 0.00010 0.00000 -0.01656 -0.01398 -2.57429 D31 2.57868 -0.00027 0.00000 0.00393 0.00223 2.58091 D32 -0.61623 -0.00030 0.00000 -0.01188 -0.00998 -0.62621 D33 -1.59815 -0.00039 0.00000 -0.00896 -0.01066 -1.60881 D34 1.49013 -0.00042 0.00000 -0.02477 -0.02287 1.46726 D35 0.55239 -0.00071 0.00000 -0.04134 -0.04138 0.51101 D36 -2.69998 -0.00066 0.00000 -0.03876 -0.03880 -2.73878 D37 1.83924 -0.00033 0.00000 -0.00619 -0.00615 1.83309 D38 -1.41313 -0.00028 0.00000 -0.00361 -0.00357 -1.41671 D39 -2.44424 -0.00047 0.00000 -0.03270 -0.03269 -2.47693 D40 0.58657 -0.00042 0.00000 -0.03012 -0.03011 0.55647 D41 0.41218 0.00057 0.00000 -0.01950 -0.01878 0.39340 D42 -2.58704 0.00044 0.00000 -0.03832 -0.03790 -2.62494 D43 0.16390 0.00029 0.00000 -0.13577 -0.13599 0.02791 D44 -2.83532 0.00016 0.00000 -0.15459 -0.15511 -2.99044 D45 -1.66455 -0.00017 0.00000 0.02056 0.02036 -1.64418 D46 1.51665 0.00024 0.00000 0.02359 0.02340 1.54005 D47 -1.40695 0.00010 0.00000 0.13979 0.13998 -1.26696 D48 1.77425 0.00050 0.00000 0.14282 0.14302 1.91727 D49 -0.45118 0.00054 0.00000 0.04024 0.04008 -0.41111 D50 2.72071 -0.00002 0.00000 0.02929 0.02912 2.74983 D51 2.56588 0.00066 0.00000 0.05616 0.05633 2.62222 D52 -0.54541 0.00010 0.00000 0.04521 0.04538 -0.50003 D53 3.10792 0.00021 0.00000 0.00691 0.00690 3.11482 D54 -0.00385 -0.00032 0.00000 -0.00394 -0.00393 -0.00778 D55 -3.13266 -0.00007 0.00000 -0.01165 -0.01165 3.13887 D56 -1.04480 -0.00019 0.00000 -0.01299 -0.01299 -1.05778 D57 1.06381 0.00010 0.00000 -0.01056 -0.01057 1.05324 D58 3.07718 0.00014 0.00000 0.01280 0.01280 3.08998 D59 -0.02561 0.00047 0.00000 0.01572 0.01572 -0.00989 D60 -3.10928 0.00011 0.00000 0.02442 0.02442 -3.08486 D61 -1.02255 0.00016 0.00000 0.02569 0.02569 -0.99686 D62 1.08995 0.00011 0.00000 0.02515 0.02515 1.11511 D63 3.03961 0.00001 0.00000 0.00261 0.00262 3.04223 D64 -0.06991 -0.00006 0.00000 0.00417 0.00418 -0.06573 D65 0.00758 -0.00000 0.00000 0.00034 0.00034 0.00792 D66 -3.10194 -0.00007 0.00000 0.00190 0.00190 -3.10004 D67 -3.06318 -0.00002 0.00000 -0.00243 -0.00243 -3.06561 D68 0.11210 -0.00001 0.00000 -0.00159 -0.00158 0.11051 D69 -0.02919 0.00005 0.00000 0.00036 0.00036 -0.02884 D70 -3.13710 0.00006 0.00000 0.00120 0.00120 -3.13590 D71 0.01207 -0.00003 0.00000 0.00012 0.00012 0.01219 D72 -3.12822 -0.00006 0.00000 -0.00126 -0.00126 -3.12948 D73 3.12121 0.00004 0.00000 -0.00145 -0.00145 3.11976 D74 -0.01908 0.00001 0.00000 -0.00282 -0.00282 -0.02191 D75 -0.01051 0.00001 0.00000 -0.00128 -0.00128 -0.01179 D76 3.14107 0.00000 0.00000 -0.00063 -0.00064 3.14043 D77 3.12978 0.00004 0.00000 0.00010 0.00010 3.12988 D78 -0.00183 0.00003 0.00000 0.00074 0.00075 -0.00108 D79 -0.01102 0.00003 0.00000 0.00198 0.00198 -0.00904 D80 3.13948 0.00001 0.00000 0.00241 0.00241 -3.14129 D81 3.12059 0.00004 0.00000 0.00133 0.00133 3.12192 D82 -0.01209 0.00003 0.00000 0.00176 0.00176 -0.01033 D83 0.03110 -0.00006 0.00000 -0.00153 -0.00152 0.02957 D84 3.13871 -0.00007 0.00000 -0.00236 -0.00236 3.13635 D85 -3.11937 -0.00005 0.00000 -0.00195 -0.00195 -3.12132 D86 -0.01176 -0.00006 0.00000 -0.00279 -0.00279 -0.01455 D87 3.09408 -0.00021 0.00000 -0.01196 -0.01199 3.08208 D88 -0.01750 -0.00018 0.00000 -0.02234 -0.02236 -0.03986 D89 0.01150 0.00008 0.00000 0.00266 0.00265 0.01415 D90 -3.10008 0.00011 0.00000 -0.00771 -0.00772 -3.10780 D91 -3.11386 0.00006 0.00000 0.00986 0.00981 -3.10404 D92 0.02875 0.00012 0.00000 0.01020 0.01017 0.03892 D93 -0.02506 -0.00015 0.00000 -0.00294 -0.00293 -0.02799 D94 3.11755 -0.00008 0.00000 -0.00259 -0.00258 3.11497 D95 0.00597 -0.00001 0.00000 -0.00256 -0.00257 0.00340 D96 -3.13603 0.00005 0.00000 -0.00137 -0.00137 -3.13740 D97 3.11819 -0.00002 0.00000 0.00762 0.00760 3.12580 D98 -0.02380 0.00003 0.00000 0.00881 0.00880 -0.01500 D99 -0.01030 -0.00002 0.00000 0.00259 0.00259 -0.00771 D100 -3.13979 0.00003 0.00000 0.00148 0.00149 -3.13831 D101 3.13170 -0.00008 0.00000 0.00138 0.00138 3.13308 D102 0.00221 -0.00003 0.00000 0.00028 0.00027 0.00248 D103 -0.00308 -0.00003 0.00000 -0.00281 -0.00280 -0.00588 D104 -3.12878 0.00005 0.00000 0.00037 0.00037 -3.12842 D105 3.12642 -0.00008 0.00000 -0.00170 -0.00170 3.12472 D106 0.00072 0.00000 0.00000 0.00147 0.00147 0.00219 D107 0.02106 0.00012 0.00000 0.00306 0.00305 0.02412 D108 -3.12155 0.00006 0.00000 0.00271 0.00270 -3.11885 D109 -3.13630 0.00004 0.00000 -0.00010 -0.00010 -3.13640 D110 0.00427 -0.00003 0.00000 -0.00045 -0.00045 0.00381 Item Value Threshold Converged? Maximum Force 0.005055 0.000450 NO RMS Force 0.000625 0.000300 NO Maximum Displacement 0.219841 0.001800 NO RMS Displacement 0.058441 0.001200 NO Predicted change in Energy=-4.377894D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416968 -0.225447 -0.349975 2 6 0 0.310894 -0.673416 1.000237 3 6 0 1.257606 -0.716156 2.052211 4 6 0 2.389370 0.017322 2.318701 5 6 0 2.709828 -1.713730 -0.648589 6 6 0 1.498779 -1.580320 -0.998970 7 6 0 0.625935 -2.459430 -1.826978 8 8 0 -0.580688 -2.556217 -1.712804 9 8 0 1.348965 -3.163588 -2.716362 10 6 0 0.585971 -4.065461 -3.534682 11 1 0 1.315830 -4.543563 -4.188149 12 1 0 0.075783 -4.808434 -2.915806 13 1 0 -0.156741 -3.517517 -4.120862 14 6 0 4.015893 -1.663925 -0.110715 15 8 0 4.859665 -0.814565 -0.385449 16 8 0 4.258486 -2.716472 0.725613 17 6 0 5.587992 -2.764384 1.254686 18 1 0 5.632527 -3.681146 1.844617 19 1 0 6.329450 -2.790489 0.451091 20 1 0 5.791173 -1.895889 1.889883 21 1 0 3.105553 -0.472497 2.979631 22 6 0 2.725638 1.397562 2.011480 23 6 0 1.735165 2.395365 1.905631 24 6 0 2.090040 3.727701 1.727828 25 6 0 3.437000 4.090333 1.637404 26 6 0 4.430981 3.113045 1.740064 27 6 0 4.080847 1.782206 1.942812 28 1 0 4.852778 1.021358 2.017820 29 1 0 5.479004 3.391042 1.670560 30 1 0 3.711334 5.132477 1.497337 31 1 0 1.315874 4.486455 1.659315 32 1 0 0.691052 2.114849 1.996274 33 1 0 1.129824 -1.586133 2.698697 34 1 0 -0.500780 -1.388550 1.127050 35 1 0 -0.503563 -0.487338 -0.869804 36 6 0 0.925539 1.083544 -0.912185 37 6 0 2.262238 1.416647 -1.164617 38 6 0 2.588551 2.639250 -1.753404 39 6 0 1.593572 3.553907 -2.098022 40 6 0 0.257166 3.232667 -1.856908 41 6 0 -0.069815 2.004806 -1.283684 42 1 0 -1.115297 1.753464 -1.118702 43 1 0 -0.533291 3.927301 -2.129746 44 1 0 1.855198 4.502849 -2.559067 45 1 0 3.632978 2.871508 -1.942099 46 1 0 3.062400 0.726775 -0.925123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426534 0.000000 3 C 2.591904 1.415889 0.000000 4 C 3.327332 2.556468 1.374735 0.000000 5 C 2.749793 3.091240 3.224659 3.450224 0.000000 6 C 1.851268 2.496072 3.180354 3.788476 1.267755 7 C 2.686240 3.358904 4.299549 5.141076 2.507445 8 O 2.878387 3.420591 4.576078 5.630043 3.559471 9 O 3.886010 4.592565 5.360742 6.045865 2.868749 10 C 4.991656 5.669843 6.548459 7.360942 4.286134 11 H 5.846851 6.550365 7.320829 8.018308 4.741273 12 H 5.263427 5.699916 6.544054 7.486032 4.653564 13 H 5.038498 5.876500 6.924943 7.774686 4.850520 14 C 3.883133 3.992786 3.631069 3.372571 1.413363 15 O 4.481727 4.757243 4.350483 3.755905 2.345110 16 O 4.703122 4.453423 3.842709 3.674936 2.300493 17 C 5.980019 5.681958 4.856287 4.370492 3.606960 18 H 6.630244 6.170834 5.289064 4.941810 4.316129 19 H 6.494504 6.403637 5.708769 5.186136 3.933239 20 H 6.057179 5.685013 4.687361 3.926389 3.996463 21 H 4.286700 3.430523 2.081919 1.090720 3.855028 22 C 3.679754 3.338047 2.573826 1.453453 4.093453 23 C 3.700548 3.502243 3.151367 2.500740 4.935450 24 C 4.769047 4.802560 4.532773 3.769037 5.969980 25 C 5.629940 5.733396 5.293785 4.260413 6.280262 26 C 5.623707 5.644444 4.983023 3.753198 5.653829 27 C 4.765663 4.596855 3.771534 2.473298 4.562524 28 H 5.180481 4.953428 3.993169 2.677125 4.379804 29 H 6.541082 6.608972 5.902112 4.620380 6.253437 30 H 6.555361 6.746740 6.366724 5.346685 7.244209 31 H 5.200702 5.297985 5.217751 4.643311 6.761052 32 H 3.325205 2.985135 2.887681 2.718062 5.072353 33 H 3.413800 2.094866 1.091390 2.074107 3.703650 34 H 2.092050 1.089180 2.097608 3.427751 3.683293 35 H 1.089122 2.048174 3.419393 4.334779 3.446571 36 C 1.512674 2.668718 3.483796 3.703816 3.328349 37 C 2.600988 3.586461 3.988248 3.756033 3.204041 38 C 3.858999 4.872783 5.245271 4.847290 4.492633 39 C 4.327076 5.395807 5.964122 5.713858 5.576278 40 C 3.775571 4.839799 5.645822 5.685108 5.651763 41 C 2.466333 3.540355 4.504873 4.793210 4.685858 42 H 2.618180 3.523304 4.667375 5.206978 5.184016 43 H 4.616914 5.628147 6.500598 6.604435 6.673295 44 H 5.413444 6.468945 6.989923 6.648152 6.559434 45 H 4.740117 5.679795 5.870966 5.277060 4.852811 46 H 2.869814 3.638452 3.768800 3.388022 2.481298 6 7 8 9 10 6 C 0.000000 7 C 1.490064 0.000000 8 O 2.405435 1.215871 0.000000 9 O 2.340644 1.345219 2.258227 0.000000 10 C 3.665922 2.344608 2.637831 1.437075 0.000000 11 H 4.357195 3.224081 3.697791 2.017818 1.090089 12 H 4.014959 2.646891 2.636409 2.089567 1.093301 13 H 4.029850 2.644624 2.627275 2.089267 1.093376 14 C 2.670552 3.882036 4.948882 4.018817 5.408816 15 O 3.501191 4.765297 5.864526 4.824529 6.224987 16 O 3.446884 4.447159 5.421178 4.529063 5.784225 17 C 4.816911 5.849073 6.848499 5.822193 7.046351 18 H 5.439423 6.327651 7.247396 6.278479 7.385952 19 H 5.186768 6.150551 7.244814 5.914151 7.106299 20 H 5.183599 6.388452 7.349558 6.523631 7.824773 21 H 4.431508 5.761936 6.320539 6.540023 7.854550 22 C 4.408602 5.832573 6.358809 6.712064 8.073581 23 C 4.929367 6.223487 6.555487 7.239746 8.524079 24 C 5.996674 7.284287 7.645806 8.233460 9.523109 25 C 6.547020 7.924861 8.458270 8.714042 10.069549 26 C 6.174770 7.632472 8.317430 8.291843 9.702473 27 C 5.160207 6.643735 7.342707 7.323384 8.741414 28 H 5.207596 6.690632 7.499277 7.225161 8.655152 29 H 6.905289 8.367381 9.139852 8.903116 10.326459 30 H 7.495905 8.843518 9.372432 9.600038 10.940346 31 H 6.626137 7.802280 8.035382 8.813104 10.032230 32 H 4.824746 5.962006 6.098642 7.106594 8.294501 33 H 3.716034 4.636625 4.829933 5.644400 6.730369 34 H 2.924889 3.338047 3.071580 4.619971 5.484399 35 H 2.284878 2.465987 2.235365 3.742185 4.592561 36 C 2.726226 3.671413 4.019648 4.633840 5.788355 37 C 3.097115 4.259130 4.915932 4.921436 6.203273 38 C 4.422843 5.463864 6.085934 6.011388 7.220556 39 C 5.251399 6.096721 6.496877 6.750327 7.818825 40 C 5.044057 5.704109 5.850978 6.545438 7.495713 41 C 3.923606 4.550675 4.609563 5.547774 6.507319 42 H 4.238142 4.613244 4.383162 5.727347 6.526190 43 H 5.978449 6.498138 6.497083 7.359872 8.192121 44 H 6.290142 7.107768 7.515326 7.684743 8.716577 45 H 5.026238 6.121639 6.875155 6.499121 7.742229 46 H 2.788019 4.111156 4.966947 4.612951 5.992330 11 12 13 14 15 11 H 0.000000 12 H 1.796310 0.000000 13 H 1.796041 1.781206 0.000000 14 C 5.675220 5.768963 6.076838 0.000000 15 O 6.397244 6.726011 6.813486 1.228349 0.000000 16 O 6.011867 5.927161 6.604864 1.366072 2.283227 17 C 7.144319 7.208022 7.903523 2.355170 2.649962 18 H 7.468059 7.403364 8.314405 3.241298 3.713192 19 H 7.052106 7.383525 7.968814 2.633879 2.600835 20 H 7.998834 8.015189 8.610251 2.684739 2.685909 21 H 8.435269 7.920608 8.386401 3.434889 3.810207 22 C 8.701720 8.355494 8.370886 3.942230 3.897800 23 C 9.244389 8.825787 8.652173 5.073974 5.031421 24 C 10.198627 9.924020 9.578538 6.013217 5.724416 25 C 10.629233 10.545973 10.195685 6.041731 5.493080 26 C 10.172095 10.168318 9.968048 5.139758 4.486389 27 C 9.233058 9.115001 9.100130 4.012108 3.573594 28 H 9.054966 9.008153 9.131270 3.527291 3.024295 29 H 10.705814 10.837940 10.631574 5.555746 4.722063 30 H 11.475581 11.467989 11.015833 6.990684 6.342780 31 H 10.757977 10.433816 9.982115 6.946243 6.696292 32 H 9.108890 8.511106 8.358328 5.456473 5.624180 33 H 7.497309 6.558725 7.203602 4.028430 4.900918 34 H 6.442478 5.326605 5.673751 4.691294 5.599240 35 H 5.547483 4.815977 4.457763 4.731390 5.394987 36 C 6.522929 6.281082 5.712855 4.212033 4.399729 37 C 6.749929 6.826338 6.239938 3.698099 3.511700 38 C 7.690293 7.945638 7.144737 4.822141 4.354089 39 C 8.367485 8.538220 7.560458 6.086279 5.716976 40 C 8.186893 8.112550 7.131746 6.415125 6.303037 41 C 7.296374 7.007515 6.209122 5.615020 5.749387 42 H 7.415149 6.907008 6.141257 6.246895 6.544662 43 H 8.911331 8.792152 7.715676 7.485544 7.389982 44 H 9.207736 9.486494 8.415069 6.977975 6.482772 45 H 8.086853 8.519580 7.741358 4.906194 4.185099 46 H 6.440055 6.597062 6.212055 2.699603 2.428403 16 17 18 19 20 16 O 0.000000 17 C 1.431712 0.000000 18 H 2.017611 1.091079 0.000000 19 H 2.090390 1.093712 1.794682 0.000000 20 H 2.092370 1.095008 1.792863 1.777688 0.000000 21 H 3.383087 3.793505 4.239019 4.707453 3.228955 22 C 4.574752 5.107602 5.854154 5.741258 4.501012 23 C 5.821552 6.472327 7.219220 7.079281 5.904771 24 C 6.872696 7.389634 8.213030 7.879686 6.734197 25 C 6.916559 7.194469 8.078314 7.557732 6.437448 26 C 5.919639 6.009862 6.900411 6.333826 5.192493 27 C 4.663822 4.839059 5.680279 5.309519 4.056649 28 H 3.999295 3.931254 4.769859 4.377828 3.067130 29 H 6.299548 6.170421 7.075995 6.357805 5.300678 30 H 7.905753 8.120415 9.027266 8.409670 7.340147 31 H 7.836640 8.425520 9.239997 8.919062 7.798448 32 H 6.138634 6.952473 7.618053 7.631609 6.489112 33 H 3.867720 4.832050 5.039134 5.791228 4.741130 34 H 4.957333 6.243585 6.586984 7.005312 6.358301 35 H 5.494679 6.841449 7.431022 7.330711 7.015952 36 C 5.313289 6.421864 7.242787 6.787408 6.356335 37 C 4.963935 5.864698 6.811889 6.070644 5.723308 38 C 6.133348 6.873464 7.884094 6.952423 6.640618 39 C 7.375116 8.192487 9.176249 8.317324 7.951322 40 C 7.620514 8.606065 9.507713 8.858775 8.424119 41 C 6.712818 7.822996 8.639040 8.182596 7.722573 42 H 7.229064 8.424844 9.156930 8.862055 8.370704 43 H 8.674902 9.680038 10.568885 9.944176 9.490301 44 H 8.287552 9.016160 10.031870 9.070433 8.730917 45 H 6.223622 6.767924 7.827815 6.712416 6.486137 46 H 4.001437 4.828910 5.805754 4.993869 4.716867 21 22 23 24 25 21 H 0.000000 22 C 2.139807 0.000000 23 C 3.355008 1.409912 0.000000 24 C 4.498882 2.431870 1.390204 0.000000 25 C 4.767688 2.810157 2.416838 1.397849 0.000000 26 C 4.018631 2.434079 2.794619 2.420321 1.397723 27 C 2.666435 1.410410 2.424782 2.791859 2.415629 28 H 2.491882 2.160160 3.408811 3.878286 3.401139 29 H 4.719519 3.416315 3.881103 3.406126 2.158677 30 H 5.829228 3.896861 3.400548 2.157572 1.086712 31 H 5.434832 3.413608 2.146889 1.086156 2.157909 32 H 3.673032 2.157376 1.084932 2.151865 3.401699 33 H 2.285304 3.452728 4.104597 5.486477 6.218655 34 H 4.156543 4.353667 4.463592 5.766221 6.766442 35 H 5.276750 4.720423 4.585294 5.589367 6.539817 36 C 4.724400 3.447721 3.211923 3.913731 4.674250 37 C 4.631937 3.209782 3.265290 3.706327 4.047219 38 C 5.687871 3.966729 3.765140 3.681333 3.784586 39 C 6.654365 4.776966 4.170312 3.861840 4.199927 40 C 6.725598 4.942206 4.128227 4.056454 4.801787 41 C 5.864797 4.363646 3.685405 4.086874 5.017960 42 H 6.290216 4.967644 4.205206 4.719590 5.812098 43 H 7.661928 5.845507 4.876165 4.669323 5.475510 44 H 7.549479 5.593780 4.938564 4.362737 4.503624 45 H 5.973607 4.315851 4.316646 4.072111 3.786395 46 H 4.085000 3.031007 3.543856 4.121795 4.245044 26 27 28 29 30 26 C 0.000000 27 C 1.390982 0.000000 28 H 2.151793 1.086459 0.000000 29 H 1.086492 2.148794 2.475509 0.000000 30 H 2.157525 3.399898 4.298267 2.487421 0.000000 31 H 3.405388 3.877938 4.964384 4.304847 2.486325 32 H 3.879317 3.406496 4.303039 4.965807 4.298502 33 H 5.822275 4.541542 4.595976 6.689148 7.297067 34 H 6.705401 5.631205 5.938157 7.674484 7.771924 35 H 6.642581 5.837675 6.269364 7.568777 7.412897 36 C 4.841633 4.312203 4.900204 5.720940 5.473601 37 C 4.002297 3.618989 4.122506 4.720598 4.795130 38 C 3.977857 4.077191 4.686836 4.543505 4.247840 39 C 4.793344 5.064957 5.828926 5.415285 4.461323 40 C 5.511193 5.582315 6.404924 6.303627 5.176052 41 C 5.534293 5.261921 6.008245 6.437281 5.640344 42 H 6.386094 6.031053 6.781716 7.344824 6.446530 43 H 6.346844 6.517471 7.393006 7.132853 5.711832 44 H 5.200840 5.711595 6.484918 5.679598 4.505117 45 H 3.775377 4.059520 4.537833 4.090114 4.116776 46 H 3.830212 3.221215 3.457333 4.435749 5.069482 31 32 33 34 35 31 H 0.000000 32 H 2.475573 0.000000 33 H 6.163705 3.792517 0.000000 34 H 6.172456 3.801291 2.273320 0.000000 35 H 5.869022 4.051282 4.075476 2.190803 0.000000 36 C 4.283080 3.094786 4.495261 3.507722 2.124100 37 C 4.277139 3.598241 5.022375 4.555781 3.370717 38 C 4.083936 4.235042 6.308958 5.836450 4.485250 39 C 3.881281 4.432684 7.045821 6.262211 4.715735 40 C 3.880293 4.035441 6.688491 5.552849 3.923203 41 C 4.091449 3.368850 5.494846 4.184762 2.563244 42 H 4.593170 3.618918 5.546712 3.910663 2.336100 43 H 4.253122 4.669907 7.515169 6.234264 4.591011 44 H 4.252750 5.273415 8.077497 7.338029 5.772290 45 H 4.576813 4.973755 6.904588 6.682494 5.435314 46 H 4.885169 4.010561 4.713435 4.624096 3.767389 36 37 38 39 40 36 C 0.000000 37 C 1.400516 0.000000 38 C 2.427649 1.395674 0.000000 39 C 2.820491 2.426157 1.394755 0.000000 40 C 2.440893 2.792402 2.407948 1.395462 0.000000 41 C 1.406224 2.408024 2.773096 2.414481 1.393967 42 H 2.157882 3.394598 3.860823 3.396857 2.148638 43 H 3.420175 3.879412 3.398030 2.159625 1.087096 44 H 3.907446 3.410984 2.158681 1.086969 2.158726 45 H 3.404081 2.144767 1.086452 2.156190 3.396145 46 H 2.166477 1.083300 2.137321 3.394970 3.875185 41 42 43 44 45 41 C 0.000000 42 H 1.087853 0.000000 43 H 2.150957 2.467085 0.000000 44 H 3.401837 4.296232 2.494084 0.000000 45 H 3.859451 4.947133 4.302059 2.490467 0.000000 46 H 3.401867 4.306357 4.962205 4.287872 2.441246 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.703942 1.265000 1.039325 2 6 0 -0.587702 0.430158 2.190206 3 6 0 -0.025955 -0.858047 2.362567 4 6 0 0.954217 -1.545993 1.687371 5 6 0 -1.720425 -0.858859 -0.381007 6 6 0 -1.971568 0.279006 0.118385 7 6 0 -3.256832 1.023172 0.239228 8 8 0 -3.528405 1.813252 1.122610 9 8 0 -4.105072 0.692347 -0.751054 10 6 0 -5.385928 1.341067 -0.689792 11 1 0 -5.936033 0.967029 -1.553375 12 1 0 -5.903007 1.084730 0.238770 13 1 0 -5.269863 2.426786 -0.746474 14 6 0 -1.212052 -2.095789 -0.838344 15 8 0 -0.398674 -2.230494 -1.748901 16 8 0 -1.776463 -3.149628 -0.177273 17 6 0 -1.354779 -4.438048 -0.637657 18 1 0 -1.933423 -5.157479 -0.056242 19 1 0 -1.557079 -4.558706 -1.705703 20 1 0 -0.283708 -4.587184 -0.465586 21 1 0 0.915029 -2.629607 1.805332 22 6 0 2.133993 -1.076622 0.980021 23 6 0 2.797806 0.110144 1.352570 24 6 0 3.989760 0.476272 0.737864 25 6 0 4.536050 -0.324300 -0.269426 26 6 0 3.890037 -1.503738 -0.650507 27 6 0 2.710276 -1.886338 -0.020735 28 1 0 2.205011 -2.800480 -0.319810 29 1 0 4.311699 -2.128756 -1.432823 30 1 0 5.467374 -0.034981 -0.748876 31 1 0 4.495311 1.387695 1.043580 32 1 0 2.383058 0.719771 2.148444 33 1 0 -0.572970 -1.462369 3.088309 34 1 0 -1.333525 0.675167 2.945210 35 1 0 -1.321788 2.122903 1.300965 36 6 0 0.343144 1.717459 0.045810 37 6 0 0.796397 1.000814 -1.068832 38 6 0 1.720613 1.567826 -1.947597 39 6 0 2.213789 2.854640 -1.732583 40 6 0 1.766721 3.581958 -0.628748 41 6 0 0.831456 3.021807 0.239960 42 1 0 0.472254 3.603643 1.086049 43 1 0 2.130184 4.590982 -0.451136 44 1 0 2.931114 3.290771 -2.423043 45 1 0 2.053041 0.992057 -2.806875 46 1 0 0.425764 0.004663 -1.278248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2743139 0.1788236 0.1358000 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.2806110281 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.29D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001311 -0.001082 0.000187 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12350963 A.U. after 13 cycles NFock= 13 Conv=0.59D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.000022725 -0.000225723 0.000543842 2 6 -0.000435891 0.000312945 -0.000631001 3 6 -0.000557764 -0.000425297 0.000274177 4 6 0.000486985 0.000257743 0.000123439 5 6 -0.000258657 0.000130324 -0.000169660 6 6 0.000423010 -0.000381801 0.000619178 7 6 0.000147599 0.000820192 0.000308270 8 8 -0.000097282 -0.000038653 -0.000119548 9 8 -0.000072978 -0.000125982 0.000339040 10 6 0.000156977 -0.000281485 -0.000411675 11 1 -0.000134200 -0.000181741 -0.000173726 12 1 -0.000008732 -0.000011569 -0.000139555 13 1 -0.000005056 -0.000152722 0.000007318 14 6 0.000093833 -0.000077255 0.000044368 15 8 -0.000172532 0.000033819 -0.000197258 16 8 -0.000244290 0.000294759 -0.000240379 17 6 0.000223372 -0.000128533 -0.000016007 18 1 -0.000019388 -0.000000026 0.000014724 19 1 -0.000021306 0.000045795 0.000108209 20 1 0.000009403 -0.000029683 0.000055112 21 1 0.000015956 -0.000121134 -0.000024181 22 6 0.000205010 0.000118839 -0.000089536 23 6 0.000040798 -0.000038564 -0.000125050 24 6 0.000025260 0.000048043 -0.000036573 25 6 -0.000068166 0.000015812 0.000024662 26 6 0.000053829 -0.000031808 -0.000032992 27 6 0.000045524 0.000102712 0.000064247 28 1 -0.000026351 0.000067217 -0.000030626 29 1 0.000002479 0.000014276 -0.000007771 30 1 -0.000003620 -0.000000761 0.000006991 31 1 -0.000018448 0.000005279 -0.000044196 32 1 -0.000096986 -0.000026303 -0.000114742 33 1 0.000022674 -0.000046063 -0.000130072 34 1 -0.000013793 -0.000023834 -0.000124979 35 1 0.000128816 0.000069695 0.000013652 36 6 0.000218566 -0.000065585 0.000000460 37 6 -0.000120064 -0.000088886 -0.000252616 38 6 -0.000009191 0.000041455 0.000107617 39 6 0.000097465 0.000060755 0.000073429 40 6 -0.000082625 -0.000032283 0.000062203 41 6 -0.000072723 0.000068608 0.000262310 42 1 -0.000011291 0.000004517 -0.000015390 43 1 -0.000001499 -0.000002786 0.000027300 44 1 0.000006839 -0.000006995 -0.000022309 45 1 0.000019534 -0.000027647 -0.000018365 46 1 0.000106178 0.000060334 0.000087658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820192 RMS 0.000189799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001097974 RMS 0.000185632 Search for a saddle point. Step number 71 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 54 68 69 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01769 0.00030 0.00179 0.00402 0.00698 Eigenvalues --- 0.00944 0.01199 0.01434 0.01507 0.01577 Eigenvalues --- 0.01729 0.01774 0.01913 0.01979 0.02010 Eigenvalues --- 0.02107 0.02125 0.02137 0.02142 0.02144 Eigenvalues --- 0.02152 0.02154 0.02156 0.02157 0.02167 Eigenvalues --- 0.02169 0.02238 0.02244 0.02297 0.02332 Eigenvalues --- 0.02458 0.02573 0.02873 0.03441 0.04428 Eigenvalues --- 0.04724 0.05193 0.05679 0.06444 0.06767 Eigenvalues --- 0.07265 0.07914 0.08202 0.09452 0.10167 Eigenvalues --- 0.10177 0.10636 0.10644 0.13707 0.15616 Eigenvalues --- 0.15964 0.15994 0.15995 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16011 Eigenvalues --- 0.16012 0.16025 0.16027 0.16040 0.16060 Eigenvalues --- 0.16106 0.16130 0.18007 0.20330 0.21251 Eigenvalues --- 0.22001 0.22010 0.22037 0.22045 0.23532 Eigenvalues --- 0.23824 0.24708 0.24937 0.25054 0.25168 Eigenvalues --- 0.25468 0.26315 0.28463 0.29476 0.31616 Eigenvalues --- 0.32042 0.32626 0.34400 0.34429 0.34443 Eigenvalues --- 0.34453 0.34463 0.34470 0.34756 0.34762 Eigenvalues --- 0.34778 0.34781 0.34890 0.35149 0.35153 Eigenvalues --- 0.35175 0.35178 0.35183 0.35187 0.35192 Eigenvalues --- 0.35244 0.35469 0.36051 0.36131 0.37852 Eigenvalues --- 0.39153 0.39984 0.40379 0.41613 0.41751 Eigenvalues --- 0.42026 0.42194 0.45070 0.45344 0.45729 Eigenvalues --- 0.45936 0.46393 0.46415 0.46470 0.46719 Eigenvalues --- 0.47419 0.54814 0.55295 0.62142 0.64930 Eigenvalues --- 0.96877 0.97806 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D13 D14 1 -0.72344 -0.25611 -0.22138 0.20849 0.19920 D6 A24 D52 D25 D28 1 -0.18482 -0.17057 0.12593 0.11868 0.11159 RFO step: Lambda0=1.565995811D-06 Lambda=-1.57481177D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03525017 RMS(Int)= 0.00144046 Iteration 2 RMS(Cart)= 0.00383363 RMS(Int)= 0.00028296 Iteration 3 RMS(Cart)= 0.00001426 RMS(Int)= 0.00028283 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00028283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69576 -0.00081 0.00000 -0.01085 -0.01103 2.68473 R2 3.49839 0.00024 0.00000 0.06343 0.06352 3.56191 R3 2.05814 -0.00013 0.00000 -0.00111 -0.00111 2.05703 R4 2.85854 -0.00005 0.00000 -0.00118 -0.00118 2.85736 R5 2.67564 -0.00001 0.00000 0.00140 0.00119 2.67683 R6 2.05825 0.00001 0.00000 0.00021 0.00021 2.05846 R7 2.59787 0.00069 0.00000 0.00265 0.00256 2.60043 R8 2.06243 -0.00004 0.00000 -0.00026 -0.00026 2.06217 R9 6.51998 -0.00016 0.00000 -0.07340 -0.07332 6.44665 R10 2.06116 0.00005 0.00000 0.00016 0.00016 2.06133 R11 2.74663 0.00038 0.00000 0.00249 0.00249 2.74912 R12 2.39571 -0.00042 0.00000 -0.00694 -0.00676 2.38895 R13 2.67087 -0.00021 0.00000 0.00051 0.00051 2.67138 R14 2.81581 0.00010 0.00000 -0.00132 -0.00132 2.81449 R15 2.29766 0.00009 0.00000 -0.00018 -0.00018 2.29749 R16 2.54210 0.00061 0.00000 0.00335 0.00335 2.54545 R17 2.71568 0.00080 0.00000 0.00406 0.00406 2.71973 R18 2.05997 0.00009 0.00000 0.00059 0.00059 2.06056 R19 2.06604 -0.00007 0.00000 -0.00033 -0.00033 2.06571 R20 2.06618 -0.00008 0.00000 -0.00047 -0.00047 2.06571 R21 2.32124 -0.00005 0.00000 -0.00099 -0.00099 2.32025 R22 2.58150 -0.00020 0.00000 -0.00228 -0.00228 2.57922 R23 2.70554 0.00024 0.00000 0.00162 0.00162 2.70716 R24 2.06184 0.00001 0.00000 -0.00007 -0.00007 2.06177 R25 2.06682 -0.00010 0.00000 -0.00057 -0.00057 2.06625 R26 2.06926 0.00001 0.00000 -0.00006 -0.00006 2.06921 R27 2.66435 0.00006 0.00000 0.00022 0.00022 2.66456 R28 2.66529 0.00010 0.00000 0.00030 0.00030 2.66558 R29 2.62711 0.00003 0.00000 0.00011 0.00011 2.62722 R30 2.05022 0.00009 0.00000 0.00002 0.00002 2.05024 R31 2.64155 -0.00005 0.00000 -0.00028 -0.00028 2.64127 R32 2.05254 0.00002 0.00000 -0.00005 -0.00005 2.05249 R33 2.64131 0.00004 0.00000 -0.00009 -0.00009 2.64123 R34 2.05359 -0.00000 0.00000 0.00002 0.00002 2.05361 R35 2.62858 0.00003 0.00000 0.00017 0.00017 2.62875 R36 2.05317 0.00001 0.00000 0.00003 0.00003 2.05320 R37 2.05311 -0.00007 0.00000 -0.00044 -0.00044 2.05267 R38 2.64659 0.00001 0.00000 0.00018 0.00018 2.64677 R39 2.65738 0.00001 0.00000 0.00082 0.00082 2.65820 R40 2.63744 -0.00003 0.00000 0.00010 0.00010 2.63755 R41 2.04714 0.00006 0.00000 0.00013 0.00013 2.04727 R42 2.63571 -0.00001 0.00000 -0.00035 -0.00035 2.63535 R43 2.05310 0.00002 0.00000 0.00010 0.00010 2.05320 R44 2.63704 0.00010 0.00000 0.00071 0.00071 2.63775 R45 2.05407 0.00001 0.00000 0.00004 0.00004 2.05411 R46 2.63422 -0.00003 0.00000 -0.00040 -0.00041 2.63381 R47 2.05431 -0.00001 0.00000 -0.00001 -0.00001 2.05431 R48 2.05575 0.00001 0.00000 0.00005 0.00005 2.05579 A1 1.71675 0.00025 0.00000 -0.00552 -0.00547 1.71128 A2 1.88956 -0.00006 0.00000 0.00787 0.00766 1.89722 A3 2.27644 -0.00045 0.00000 0.00166 0.00177 2.27820 A4 1.72197 -0.00006 0.00000 -0.00791 -0.00776 1.71421 A5 1.88237 0.00014 0.00000 -0.00497 -0.00515 1.87722 A6 1.89110 0.00028 0.00000 0.00349 0.00344 1.89453 A7 2.29560 -0.00021 0.00000 -0.00479 -0.00449 2.29111 A8 1.95174 0.00001 0.00000 0.00262 0.00250 1.95424 A9 1.97355 0.00021 0.00000 0.00174 0.00154 1.97509 A10 2.31635 -0.00036 0.00000 -0.00328 -0.00265 2.31370 A11 1.96696 0.00013 0.00000 0.00015 -0.00021 1.96675 A12 1.98981 0.00022 0.00000 0.00124 0.00088 1.99069 A13 1.20474 0.00014 0.00000 0.01471 0.01471 1.21944 A14 2.00251 -0.00009 0.00000 -0.00179 -0.00201 2.00050 A15 2.28652 -0.00013 0.00000 -0.00041 -0.00014 2.28637 A16 1.80785 0.00009 0.00000 -0.01560 -0.01554 1.79231 A17 1.84749 -0.00038 0.00000 -0.00041 -0.00048 1.84701 A18 1.98518 0.00023 0.00000 0.00207 0.00203 1.98721 A19 1.66712 -0.00004 0.00000 0.01628 0.01640 1.68352 A20 1.30866 -0.00010 0.00000 0.01045 0.00994 1.31860 A21 2.96371 -0.00014 0.00000 0.01595 0.01376 2.97747 A22 2.13927 -0.00010 0.00000 -0.01013 -0.01030 2.12898 A23 1.85906 0.00006 0.00000 -0.00774 -0.00783 1.85122 A24 2.27979 0.00006 0.00000 0.02039 0.02035 2.30014 A25 2.18475 0.00011 0.00000 0.00581 0.00581 2.19056 A26 1.94053 0.00004 0.00000 -0.00256 -0.00257 1.93797 A27 2.15773 -0.00016 0.00000 -0.00329 -0.00329 2.15444 A28 2.00382 0.00110 0.00000 0.00815 0.00815 2.01197 A29 1.83498 0.00037 0.00000 0.00520 0.00520 1.84018 A30 1.93040 0.00008 0.00000 0.00089 0.00088 1.93129 A31 1.92990 0.00010 0.00000 0.00134 0.00133 1.93123 A32 1.93234 -0.00019 0.00000 -0.00240 -0.00241 1.92993 A33 1.93181 -0.00018 0.00000 -0.00209 -0.00210 1.92971 A34 1.90398 -0.00016 0.00000 -0.00269 -0.00269 1.90129 A35 2.18220 -0.00022 0.00000 -0.00470 -0.00470 2.17750 A36 1.94974 -0.00014 0.00000 0.00141 0.00141 1.95115 A37 2.15042 0.00036 0.00000 0.00333 0.00333 2.15375 A38 2.00086 0.00049 0.00000 0.00414 0.00414 2.00500 A39 1.83986 -0.00005 0.00000 -0.00076 -0.00076 1.83910 A40 1.93780 0.00010 0.00000 0.00109 0.00109 1.93888 A41 1.93920 0.00002 0.00000 -0.00006 -0.00006 1.93915 A42 1.92787 0.00001 0.00000 0.00044 0.00044 1.92831 A43 1.92325 -0.00005 0.00000 -0.00080 -0.00080 1.92245 A44 1.89584 -0.00003 0.00000 0.00007 0.00007 1.89591 A45 2.12398 -0.00023 0.00000 -0.00111 -0.00111 2.12287 A46 2.08469 0.00032 0.00000 0.00227 0.00227 2.08697 A47 2.06957 -0.00009 0.00000 -0.00133 -0.00133 2.06825 A48 2.10426 0.00006 0.00000 0.00082 0.00082 2.10508 A49 2.07924 -0.00001 0.00000 -0.00003 -0.00003 2.07921 A50 2.09919 -0.00004 0.00000 -0.00080 -0.00080 2.09838 A51 2.09771 -0.00001 0.00000 0.00001 0.00001 2.09772 A52 2.08934 0.00000 0.00000 -0.00011 -0.00011 2.08922 A53 2.09613 0.00001 0.00000 0.00011 0.00011 2.09624 A54 2.09337 0.00001 0.00000 -0.00025 -0.00025 2.09313 A55 2.09483 -0.00001 0.00000 0.00014 0.00014 2.09497 A56 2.09494 -0.00000 0.00000 0.00011 0.00011 2.09505 A57 2.09517 0.00001 0.00000 -0.00005 -0.00005 2.09512 A58 2.09713 -0.00002 0.00000 -0.00014 -0.00014 2.09698 A59 2.09086 0.00001 0.00000 0.00018 0.00018 2.09104 A60 2.10585 0.00002 0.00000 0.00078 0.00078 2.10663 A61 2.08099 0.00002 0.00000 0.00037 0.00037 2.08137 A62 2.09583 -0.00004 0.00000 -0.00118 -0.00118 2.09465 A63 2.20644 0.00014 0.00000 0.00462 0.00462 2.21106 A64 2.01211 -0.00016 0.00000 -0.00437 -0.00437 2.00774 A65 2.06250 0.00003 0.00000 -0.00005 -0.00005 2.06245 A66 2.10312 -0.00000 0.00000 -0.00012 -0.00013 2.10299 A67 2.11025 0.00008 0.00000 0.00149 0.00147 2.11172 A68 2.06966 -0.00008 0.00000 -0.00119 -0.00121 2.06845 A69 2.10820 0.00000 0.00000 0.00029 0.00030 2.10850 A70 2.07750 -0.00003 0.00000 -0.00062 -0.00062 2.07688 A71 2.09748 0.00002 0.00000 0.00033 0.00032 2.09781 A72 2.08234 -0.00001 0.00000 -0.00017 -0.00017 2.08217 A73 2.10088 -0.00000 0.00000 0.00007 0.00007 2.10096 A74 2.09991 0.00001 0.00000 0.00009 0.00009 2.10000 A75 2.09262 0.00000 0.00000 0.00015 0.00014 2.09277 A76 2.10122 0.00001 0.00000 0.00012 0.00012 2.10134 A77 2.08919 -0.00001 0.00000 -0.00025 -0.00025 2.08894 A78 2.11726 -0.00003 0.00000 -0.00014 -0.00014 2.11712 A79 2.08153 0.00003 0.00000 -0.00000 -0.00000 2.08153 A80 2.08439 0.00000 0.00000 0.00014 0.00014 2.08453 D1 1.22826 0.00011 0.00000 -0.00711 -0.00737 1.22089 D2 -1.50727 0.00003 0.00000 -0.00652 -0.00667 -1.51394 D3 3.00941 0.00012 0.00000 -0.01591 -0.01610 2.99331 D4 0.27388 0.00005 0.00000 -0.01532 -0.01540 0.25848 D5 -0.90386 -0.00005 0.00000 0.00519 0.00505 -0.89880 D6 2.64380 -0.00012 0.00000 0.00578 0.00575 2.64955 D7 -1.20028 -0.00028 0.00000 0.01109 0.01094 -1.18934 D8 1.84383 -0.00016 0.00000 0.03670 0.03636 1.88019 D9 -3.12098 -0.00026 0.00000 0.00583 0.00581 -3.11518 D10 -0.07687 -0.00014 0.00000 0.03144 0.03123 -0.04564 D11 1.19765 -0.00058 0.00000 0.00675 0.00674 1.20439 D12 -2.04142 -0.00046 0.00000 0.03236 0.03216 -2.00926 D13 1.45829 0.00020 0.00000 0.02040 0.02040 1.47869 D14 -1.75511 0.00038 0.00000 0.02373 0.02374 -1.73137 D15 -0.60761 0.00004 0.00000 0.03325 0.03328 -0.57433 D16 2.46217 0.00021 0.00000 0.03659 0.03662 2.49879 D17 -2.45547 -0.00008 0.00000 0.04292 0.04289 -2.41258 D18 0.61432 0.00010 0.00000 0.04625 0.04623 0.66054 D19 0.45095 -0.00014 0.00000 -0.01712 -0.01718 0.43377 D20 -2.52596 -0.00010 0.00000 -0.00201 -0.00197 -2.52793 D21 -3.10061 -0.00011 0.00000 -0.01758 -0.01774 -3.11834 D22 0.20567 -0.00007 0.00000 -0.00247 -0.00252 0.20315 D23 -1.08731 0.00010 0.00000 -0.00023 0.00002 -1.08728 D24 -2.75858 -0.00010 0.00000 0.01089 0.01096 -2.74763 D25 0.53788 -0.00025 0.00000 0.01184 0.01189 0.54977 D26 1.88795 0.00005 0.00000 -0.01557 -0.01543 1.87252 D27 0.21668 -0.00015 0.00000 -0.00445 -0.00450 0.21218 D28 -2.77004 -0.00030 0.00000 -0.00350 -0.00356 -2.77361 D29 0.63283 0.00016 0.00000 -0.00069 -0.00152 0.63131 D30 -2.57429 0.00012 0.00000 -0.02590 -0.02403 -2.59832 D31 2.58091 0.00005 0.00000 0.00391 0.00265 2.58356 D32 -0.62621 0.00001 0.00000 -0.02130 -0.01986 -0.64607 D33 -1.60881 0.00019 0.00000 -0.00122 -0.00244 -1.61124 D34 1.46726 0.00015 0.00000 -0.02643 -0.02494 1.44231 D35 0.51101 -0.00014 0.00000 -0.00814 -0.00813 0.50287 D36 -2.73878 -0.00004 0.00000 -0.01000 -0.00999 -2.74878 D37 1.83309 -0.00027 0.00000 0.01100 0.01098 1.84407 D38 -1.41671 -0.00017 0.00000 0.00914 0.00912 -1.40758 D39 -2.47693 -0.00027 0.00000 -0.00693 -0.00692 -2.48385 D40 0.55647 -0.00017 0.00000 -0.00879 -0.00878 0.54769 D41 0.39340 -0.00022 0.00000 -0.01200 -0.01147 0.38193 D42 -2.62494 -0.00037 0.00000 -0.04199 -0.04179 -2.66674 D43 0.02791 -0.00010 0.00000 -0.19403 -0.19411 -0.16620 D44 -2.99044 -0.00025 0.00000 -0.22402 -0.22444 3.06831 D45 -1.64418 0.00002 0.00000 -0.00333 -0.00344 -1.64762 D46 1.54005 0.00002 0.00000 -0.00463 -0.00474 1.53530 D47 -1.26696 -0.00009 0.00000 0.18340 0.18351 -1.08346 D48 1.91727 -0.00009 0.00000 0.18209 0.18220 2.09946 D49 -0.41111 0.00004 0.00000 0.03577 0.03556 -0.37555 D50 2.74983 0.00019 0.00000 0.03843 0.03822 2.78806 D51 2.62222 0.00016 0.00000 0.06163 0.06183 2.68405 D52 -0.50003 0.00032 0.00000 0.06429 0.06450 -0.43553 D53 3.11482 -0.00006 0.00000 0.00409 0.00410 3.11892 D54 -0.00778 0.00008 0.00000 0.00659 0.00658 -0.00120 D55 3.13887 -0.00002 0.00000 -0.00636 -0.00636 3.13251 D56 -1.05778 0.00001 0.00000 -0.00571 -0.00571 -1.06349 D57 1.05324 -0.00007 0.00000 -0.00761 -0.00762 1.04563 D58 3.08998 0.00008 0.00000 0.00524 0.00525 3.09522 D59 -0.00989 0.00009 0.00000 0.00419 0.00419 -0.00570 D60 -3.08486 0.00001 0.00000 0.00849 0.00849 -3.07637 D61 -0.99686 0.00005 0.00000 0.00915 0.00915 -0.98771 D62 1.11511 0.00009 0.00000 0.00994 0.00994 1.12504 D63 3.04223 0.00010 0.00000 -0.00259 -0.00259 3.03964 D64 -0.06573 0.00002 0.00000 -0.00221 -0.00221 -0.06794 D65 0.00792 -0.00002 0.00000 -0.00096 -0.00096 0.00696 D66 -3.10004 -0.00011 0.00000 -0.00058 -0.00058 -3.10062 D67 -3.06561 -0.00005 0.00000 0.00193 0.00193 -3.06368 D68 0.11051 -0.00004 0.00000 0.00274 0.00274 0.11325 D69 -0.02884 0.00004 0.00000 0.00013 0.00013 -0.02870 D70 -3.13590 0.00005 0.00000 0.00094 0.00094 -3.13496 D71 0.01219 -0.00001 0.00000 0.00051 0.00051 0.01269 D72 -3.12948 -0.00004 0.00000 -0.00082 -0.00082 -3.13030 D73 3.11976 0.00008 0.00000 0.00014 0.00014 3.11990 D74 -0.02191 0.00005 0.00000 -0.00119 -0.00119 -0.02310 D75 -0.01179 0.00003 0.00000 0.00078 0.00078 -0.01101 D76 3.14043 0.00000 0.00000 0.00010 0.00010 3.14054 D77 3.12988 0.00006 0.00000 0.00211 0.00211 3.13199 D78 -0.00108 0.00003 0.00000 0.00144 0.00144 0.00035 D79 -0.00904 -0.00002 0.00000 -0.00159 -0.00159 -0.01063 D80 -3.14129 -0.00003 0.00000 -0.00070 -0.00070 3.14120 D81 3.12192 0.00001 0.00000 -0.00091 -0.00091 3.12101 D82 -0.01033 0.00000 0.00000 -0.00002 -0.00002 -0.01035 D83 0.02957 -0.00002 0.00000 0.00115 0.00115 0.03072 D84 3.13635 -0.00002 0.00000 0.00037 0.00037 3.13672 D85 -3.12132 -0.00000 0.00000 0.00026 0.00026 -3.12107 D86 -0.01455 -0.00001 0.00000 -0.00052 -0.00052 -0.01508 D87 3.08208 0.00019 0.00000 0.00635 0.00636 3.08845 D88 -0.03986 0.00008 0.00000 -0.00479 -0.00479 -0.04465 D89 0.01415 0.00002 0.00000 0.00308 0.00308 0.01723 D90 -3.10780 -0.00009 0.00000 -0.00806 -0.00807 -3.11587 D91 -3.10404 -0.00018 0.00000 -0.00609 -0.00608 -3.11013 D92 0.03892 -0.00013 0.00000 -0.00512 -0.00511 0.03381 D93 -0.02799 -0.00001 0.00000 -0.00282 -0.00282 -0.03081 D94 3.11497 0.00004 0.00000 -0.00185 -0.00185 3.11312 D95 0.00340 -0.00001 0.00000 -0.00144 -0.00143 0.00196 D96 -3.13740 -0.00002 0.00000 -0.00255 -0.00255 -3.13995 D97 3.12580 0.00010 0.00000 0.00948 0.00947 3.13527 D98 -0.01500 0.00009 0.00000 0.00836 0.00836 -0.00664 D99 -0.00771 -0.00000 0.00000 -0.00058 -0.00059 -0.00829 D100 -3.13831 0.00000 0.00000 0.00040 0.00040 -3.13791 D101 3.13308 0.00001 0.00000 0.00054 0.00054 3.13362 D102 0.00248 0.00001 0.00000 0.00153 0.00153 0.00401 D103 -0.00588 0.00001 0.00000 0.00086 0.00086 -0.00502 D104 -3.12842 -0.00002 0.00000 -0.00041 -0.00041 -3.12883 D105 3.12472 -0.00000 0.00000 -0.00012 -0.00012 3.12459 D106 0.00219 -0.00002 0.00000 -0.00139 -0.00139 0.00079 D107 0.02412 0.00000 0.00000 0.00087 0.00087 0.02499 D108 -3.11885 -0.00005 0.00000 -0.00010 -0.00010 -3.11895 D109 -3.13640 0.00002 0.00000 0.00213 0.00213 -3.13427 D110 0.00381 -0.00002 0.00000 0.00116 0.00116 0.00498 Item Value Threshold Converged? Maximum Force 0.001098 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.167024 0.001800 NO RMS Displacement 0.038220 0.001200 NO Predicted change in Energy=-9.928589D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.386597 -0.220768 -0.330854 2 6 0 0.278199 -0.665196 1.014180 3 6 0 1.229151 -0.709471 2.063109 4 6 0 2.374710 0.011200 2.312000 5 6 0 2.693471 -1.730317 -0.604044 6 6 0 1.492359 -1.603531 -0.977412 7 6 0 0.627635 -2.451684 -1.844071 8 8 0 -0.585871 -2.506143 -1.793549 9 8 0 1.369057 -3.189187 -2.693054 10 6 0 0.623803 -4.067214 -3.556202 11 1 0 1.369720 -4.570929 -4.171710 12 1 0 0.055662 -4.793784 -2.969489 13 1 0 -0.068355 -3.497097 -4.181354 14 6 0 4.007439 -1.664959 -0.086771 15 8 0 4.837114 -0.811796 -0.388939 16 8 0 4.270685 -2.702236 0.760351 17 6 0 5.606299 -2.733972 1.277436 18 1 0 5.664985 -3.647480 1.871093 19 1 0 6.341135 -2.755749 0.468059 20 1 0 5.805932 -1.861103 1.907689 21 1 0 3.090909 -0.485943 2.967567 22 6 0 2.725207 1.386613 1.993023 23 6 0 1.744240 2.393689 1.884959 24 6 0 2.110624 3.721858 1.699054 25 6 0 3.460351 4.071658 1.601865 26 6 0 4.445434 3.085516 1.704981 27 6 0 4.083554 1.759140 1.916776 28 1 0 4.849279 0.992431 1.992313 29 1 0 5.495707 3.353364 1.629590 30 1 0 3.743820 5.110510 1.455572 31 1 0 1.343054 4.487044 1.628272 32 1 0 0.697710 2.124022 1.980630 33 1 0 1.099051 -1.576515 2.712836 34 1 0 -0.536250 -1.376819 1.143856 35 1 0 -0.524934 -0.489392 -0.861759 36 6 0 0.906739 1.081425 -0.896569 37 6 0 2.242176 1.398339 -1.175647 38 6 0 2.572652 2.622954 -1.758024 39 6 0 1.583653 3.554939 -2.071250 40 6 0 0.247939 3.248952 -1.805533 41 6 0 -0.083873 2.019728 -1.238563 42 1 0 -1.129040 1.780672 -1.054291 43 1 0 -0.538483 3.957395 -2.053363 44 1 0 1.848613 4.505138 -2.527824 45 1 0 3.616234 2.842969 -1.965451 46 1 0 3.039576 0.699494 -0.953246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420698 0.000000 3 C 2.584529 1.416518 0.000000 4 C 3.315280 2.556796 1.376088 0.000000 5 C 2.770386 3.096235 3.209372 3.411422 0.000000 6 C 1.884882 2.514179 3.180156 3.769102 1.264179 7 C 2.706457 3.388694 4.320091 5.137216 2.515097 8 O 2.882379 3.466850 4.625597 5.653104 3.573641 9 O 3.918766 4.615635 5.365599 6.025312 2.871644 10 C 5.025363 5.708026 6.574005 7.357644 4.296492 11 H 5.885796 6.583283 7.335092 8.002774 4.748645 12 H 5.290027 5.741462 6.586785 7.507328 4.683823 13 H 5.076185 5.927338 6.960438 7.774339 4.852457 14 C 3.905862 4.014828 3.640580 3.351032 1.413631 15 O 4.489965 4.772205 4.363532 3.746442 2.342041 16 O 4.736512 4.489310 3.862540 3.655826 2.300827 17 C 6.012327 5.721695 4.886237 4.364569 3.609966 18 H 6.667256 6.216573 5.324039 4.940268 4.316447 19 H 6.520806 6.436447 5.732698 5.175776 3.937813 20 H 6.088593 5.725765 4.722005 3.929665 4.001665 21 H 4.273546 3.429167 2.081862 1.090806 3.803002 22 C 3.667857 3.340045 2.576173 1.454770 4.057218 23 C 3.686245 3.502043 3.150660 2.501222 4.909541 24 C 4.757846 4.803444 4.532793 3.770203 5.947284 25 C 5.622125 5.736659 5.296244 4.262656 6.254363 26 C 5.616965 5.648972 4.987450 3.756034 5.620784 27 C 4.758085 4.601392 3.776649 2.476216 4.523624 28 H 5.175373 4.959763 4.000852 2.681140 4.336120 29 H 6.536112 6.614374 5.907459 4.623459 6.219764 30 H 6.548647 6.750120 6.369053 5.348915 7.220953 31 H 5.188110 5.296848 5.215921 4.643811 6.742584 32 H 3.307234 2.981569 2.884080 2.717748 5.051687 33 H 3.407299 2.095169 1.091254 2.075768 3.683412 34 H 2.088749 1.089289 2.099291 3.429992 3.689338 35 H 1.088535 2.048189 3.417617 4.327965 3.458966 36 C 1.512047 2.663964 3.474328 3.687172 3.344230 37 C 2.603528 3.593150 3.994825 3.755716 3.212302 38 C 3.860363 4.874583 5.245104 4.839994 4.505245 39 C 4.326417 5.388285 5.950108 5.691813 5.596277 40 C 3.772647 4.824132 5.621236 5.653342 5.676030 41 C 2.462743 3.523459 4.480357 4.762910 4.709468 42 H 2.612715 3.498738 4.634659 5.170997 5.209737 43 H 4.613010 5.607597 6.469121 6.566243 6.700457 44 H 5.412796 6.460987 6.975139 6.625418 6.579940 45 H 4.742251 5.685762 5.877694 5.277962 4.860027 46 H 2.876204 3.654907 3.789621 3.402592 2.479055 6 7 8 9 10 6 C 0.000000 7 C 1.489365 0.000000 8 O 2.408283 1.215777 0.000000 9 O 2.339431 1.346993 2.257742 0.000000 10 C 3.670733 2.354006 2.647111 1.439221 0.000000 11 H 4.361654 3.234160 3.707199 2.023767 1.090399 12 H 4.026187 2.660668 2.650981 2.091925 1.093124 13 H 4.035674 2.653334 2.636554 2.091888 1.093129 14 C 2.668828 3.889744 4.971838 4.009619 5.408952 15 O 3.487195 4.746193 5.852564 4.794617 6.195263 16 O 3.456309 4.485265 5.490628 4.536803 5.813394 17 C 4.825634 5.883076 6.915622 5.824623 7.068723 18 H 5.450002 6.372383 7.335220 6.284622 7.419246 19 H 5.189184 6.171100 7.291130 5.907797 7.113543 20 H 5.195870 6.421779 7.414202 6.528132 7.847005 21 H 4.400821 5.751844 6.345718 6.504993 7.840387 22 C 4.391396 5.818559 6.360418 6.688529 8.059406 23 C 4.922842 6.215312 6.555089 7.229624 8.520849 24 C 5.992119 7.270874 7.632651 8.222109 9.513043 25 C 6.537081 7.902705 8.436126 8.691359 10.044545 26 C 6.156545 7.604731 8.295806 8.257040 9.666770 27 C 5.137915 6.619546 7.332304 7.287316 8.710325 28 H 5.179498 6.663486 7.490903 7.179871 8.616302 29 H 6.884335 8.334448 9.112480 8.861122 10.280703 30 H 7.487778 8.819582 9.344325 9.577869 10.912515 31 H 6.626235 7.791979 8.020866 8.809033 10.028530 32 H 4.824535 5.964088 6.109865 7.108040 8.306225 33 H 3.711247 4.664071 4.900069 5.647766 6.762416 34 H 2.943881 3.381963 3.147410 4.651533 5.538456 35 H 2.307413 2.478698 2.222439 3.772233 4.623897 36 C 2.749268 3.668586 3.987870 4.656096 5.801912 37 C 3.100443 4.228027 4.860518 4.910220 6.177251 38 C 4.431655 5.435296 6.023717 6.008653 7.196513 39 C 5.273957 6.086468 6.443653 6.776129 7.824551 40 C 5.077495 5.713397 5.815196 6.595016 7.532091 41 C 3.959888 4.567977 4.587322 5.599942 6.551573 42 H 4.281410 4.650000 4.383871 5.798753 6.597710 43 H 6.017133 6.517663 6.468932 7.424389 8.246441 44 H 6.312411 7.096174 7.458146 7.711026 8.720260 45 H 5.025776 6.081102 6.804427 6.478126 7.696476 46 H 2.774597 4.067057 4.911831 4.575960 5.944143 11 12 13 14 15 11 H 0.000000 12 H 1.794923 0.000000 13 H 1.794790 1.779155 0.000000 14 C 5.664710 5.806561 6.060894 0.000000 15 O 6.361073 6.736301 6.756987 1.227825 0.000000 16 O 6.019372 6.004390 6.624162 1.364866 2.283741 17 C 7.142562 7.286204 7.910907 2.358009 2.657671 18 H 7.471112 7.497316 8.338220 3.242080 3.719439 19 H 7.038274 7.448321 7.952874 2.635109 2.602975 20 H 7.998889 8.090309 8.617434 2.692754 2.704470 21 H 8.403503 7.938441 8.375861 3.399865 3.797571 22 C 8.679492 8.363630 8.353295 3.909188 3.868708 23 C 9.237391 8.836103 8.647947 5.048010 5.001161 24 C 10.187498 9.926446 9.562450 5.983717 5.687484 25 C 10.601849 10.539699 10.157925 6.004962 5.450404 26 C 10.129987 10.158943 9.917359 5.096001 4.441503 27 C 9.192623 9.112646 9.058342 3.967927 3.534669 28 H 9.002970 9.004362 9.080371 3.477500 2.987598 29 H 10.652383 10.822275 10.566677 5.508576 4.675122 30 H 11.446960 11.457692 10.972625 6.953797 6.298509 31 H 10.755806 10.436981 9.974484 6.920076 6.659977 32 H 9.117305 8.530648 8.375792 5.439194 5.600764 33 H 7.512439 6.612738 7.251298 4.037863 4.917206 34 H 6.487704 5.380114 5.750858 4.716204 5.616205 35 H 5.586093 4.827775 4.502717 4.746048 5.392501 36 C 6.549046 6.288037 5.718696 4.220513 4.392018 37 C 6.735705 6.807430 6.191778 3.699404 3.498186 38 C 7.682765 7.925332 7.092423 4.820570 4.335860 39 C 8.395678 8.534797 7.544062 6.087710 5.699433 40 C 8.246679 8.128799 7.159171 6.421409 6.289430 41 C 7.358875 7.031324 6.252648 5.625155 5.740688 42 H 7.503661 6.949459 6.225625 6.260342 6.539004 43 H 8.992271 8.819038 7.766519 7.492913 7.376485 44 H 9.236162 9.480490 8.393134 6.977776 6.463416 45 H 8.054829 8.485621 7.660473 4.899376 4.163321 46 H 6.397209 6.568492 6.139323 2.697809 2.415280 16 17 18 19 20 16 O 0.000000 17 C 1.432567 0.000000 18 H 2.017748 1.091041 0.000000 19 H 2.091665 1.093412 1.794678 0.000000 20 H 2.093053 1.094977 1.792303 1.777462 0.000000 21 H 3.342997 3.773244 4.221782 4.686527 3.222694 22 C 4.541659 5.078581 5.830889 5.706104 4.477254 23 C 5.797940 6.448061 7.201955 7.046684 5.882271 24 C 6.842222 7.353588 8.183534 7.834026 6.698379 25 C 6.873894 7.143316 8.032310 7.496527 6.386934 26 C 5.866935 5.949525 6.844570 6.264506 5.134304 27 C 4.612614 4.787021 5.633343 5.251635 4.009093 28 H 3.937393 3.869136 4.712627 4.312521 3.010814 29 H 6.239114 6.098517 7.007054 6.275760 5.231084 30 H 7.861292 8.064519 8.975852 8.342617 7.284236 31 H 7.810893 8.392939 9.214583 8.876089 7.764942 32 H 6.127642 6.941819 7.615515 7.612378 6.479234 33 H 3.890849 4.869843 5.083816 5.823149 4.783720 34 H 5.001044 6.292108 6.643801 7.046743 6.406344 35 H 5.525024 6.870686 7.467068 7.351714 7.044949 36 C 5.327064 6.431906 7.256955 6.791080 6.365880 37 C 4.967660 5.866083 6.816050 6.062976 5.729858 38 C 6.130512 6.863941 7.877269 6.934505 6.633123 39 C 7.374980 8.182040 9.169197 8.300994 7.936819 40 C 7.627771 8.603029 9.509088 8.851706 8.413796 41 C 6.727167 7.829813 8.650814 8.185259 7.723312 42 H 7.248891 8.437047 9.175047 8.871312 8.374347 43 H 8.683074 9.676103 10.569697 9.937455 9.476099 44 H 8.284007 9.000274 10.019000 9.048677 8.709947 45 H 6.213501 6.751218 7.812962 6.685259 6.474896 46 H 4.002975 4.832463 5.810839 4.985890 4.732265 21 22 23 24 25 21 H 0.000000 22 C 2.142414 0.000000 23 C 3.358249 1.410027 0.000000 24 C 4.502851 2.432591 1.390264 0.000000 25 C 4.772144 2.811211 2.416767 1.397701 0.000000 26 C 4.022956 2.434835 2.794185 2.419980 1.397676 27 C 2.670188 1.410567 2.424058 2.791437 2.415635 28 H 2.495712 2.160339 3.408272 3.877629 3.400472 29 H 4.723718 3.416996 3.880682 3.405788 2.158561 30 H 5.833755 3.897926 3.400560 2.157536 1.086723 31 H 5.438686 3.414097 2.146852 1.086132 2.157820 32 H 3.676052 2.157468 1.084942 2.151440 3.401314 33 H 2.285111 3.455813 4.106600 5.488514 6.221885 34 H 4.156424 4.358296 4.468400 5.771542 6.772629 35 H 5.266694 4.715145 4.583205 5.589147 6.538740 36 C 4.707311 3.427784 3.187528 3.893389 4.658819 37 C 4.630020 3.205297 3.256681 3.698642 4.042915 38 C 5.680232 3.952489 3.743014 3.656835 3.765050 39 C 6.632512 4.745850 4.126242 3.810610 4.157014 40 C 6.694356 4.902468 4.073097 3.996920 4.754661 41 C 5.835165 4.328384 3.638438 4.042605 4.983971 42 H 6.254666 4.929161 4.155805 4.673814 5.776356 43 H 7.624006 5.799468 4.813147 4.599335 5.418895 44 H 7.526852 5.561625 4.893032 4.306817 4.454204 45 H 5.974301 4.310965 4.304865 4.058066 3.776204 46 H 4.096421 3.041622 3.550155 4.127024 4.251721 26 27 28 29 30 26 C 0.000000 27 C 1.391074 0.000000 28 H 2.150966 1.086224 0.000000 29 H 1.086508 2.149000 2.474559 0.000000 30 H 2.157561 3.399972 4.297523 2.487358 0.000000 31 H 3.405132 3.877504 4.963714 4.304620 2.486405 32 H 3.878903 3.406048 4.303042 4.965409 4.298090 33 H 5.826541 4.546159 4.602483 6.693856 7.300124 34 H 6.711518 5.636864 5.944506 7.680825 7.778277 35 H 6.638726 5.832180 6.262883 7.564504 7.412906 36 C 4.827712 4.297250 4.888474 5.709800 5.460322 37 C 3.999866 3.617171 4.122829 4.719846 4.791499 38 C 3.964048 4.066098 4.680455 4.533616 4.229275 39 C 4.761309 5.037732 5.808898 5.388971 4.418664 40 C 5.474430 5.548610 6.378703 6.272961 5.130437 41 C 5.505904 5.233691 5.985807 6.413782 5.609146 42 H 6.355388 5.999904 6.755992 7.318733 6.413423 43 H 6.302758 6.477465 7.361147 7.095100 5.655123 44 H 5.164828 5.682423 6.463339 5.649068 4.452609 45 H 3.770739 4.057679 4.539690 4.088672 4.106265 46 H 3.838712 3.232610 3.469460 4.443720 5.074980 31 32 33 34 35 31 H 0.000000 32 H 2.474772 0.000000 33 H 6.164622 3.793570 0.000000 34 H 6.176677 3.805094 2.275036 0.000000 35 H 5.869800 4.050182 4.073929 2.193205 0.000000 36 C 4.261858 3.067406 4.486583 3.505498 2.125645 37 C 4.267374 3.588047 5.027603 4.560839 3.364365 38 C 4.056322 4.212111 6.308378 5.838182 4.481632 39 C 3.822718 4.387499 7.032363 6.257246 4.718646 40 C 3.810928 3.975273 6.665222 5.541805 3.932335 41 C 4.042588 3.314356 5.472278 4.173380 2.575306 42 H 4.542229 3.558884 5.516008 3.892686 2.356948 43 H 4.168351 4.600275 7.484807 6.219008 4.603696 44 H 4.186771 5.226897 8.063056 7.332546 5.775364 45 H 4.559076 4.960466 6.910457 6.687116 5.428815 46 H 4.887531 4.015128 4.731386 4.636319 3.758664 36 37 38 39 40 36 C 0.000000 37 C 1.400611 0.000000 38 C 2.427691 1.395729 0.000000 39 C 2.820702 2.426248 1.394570 0.000000 40 C 2.440985 2.792581 2.407991 1.395838 0.000000 41 C 1.406657 2.408441 2.773237 2.414722 1.393752 42 H 2.158291 3.394997 3.860985 3.397194 2.148553 43 H 3.420241 3.879590 3.398105 2.160035 1.087093 44 H 3.907676 3.411082 2.158574 1.086988 2.159135 45 H 3.403955 2.144476 1.086506 2.156265 3.396440 46 H 2.167505 1.083371 2.136676 3.394585 3.875483 41 42 43 44 45 41 C 0.000000 42 H 1.087878 0.000000 43 H 2.150610 2.466785 0.000000 44 H 3.402052 4.296561 2.494667 0.000000 45 H 3.859648 4.947354 4.302481 2.490693 0.000000 46 H 3.402992 4.307728 4.962528 4.287262 2.439585 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.695238 1.284632 1.062884 2 6 0 -0.578841 0.462052 2.215358 3 6 0 -0.020339 -0.827943 2.390034 4 6 0 0.942852 -1.526641 1.698874 5 6 0 -1.721121 -0.878530 -0.331151 6 6 0 -1.983925 0.264837 0.139800 7 6 0 -3.254331 1.038334 0.217135 8 8 0 -3.513281 1.889972 1.045249 9 8 0 -4.113711 0.654260 -0.746371 10 6 0 -5.386863 1.325350 -0.737471 11 1 0 -5.942584 0.904539 -1.575959 12 1 0 -5.912951 1.141735 0.202975 13 1 0 -5.255569 2.402933 -0.865961 14 6 0 -1.207153 -2.107174 -0.805097 15 8 0 -0.404500 -2.221161 -1.727219 16 8 0 -1.750622 -3.171715 -0.146119 17 6 0 -1.319756 -4.454839 -0.615370 18 1 0 -1.891927 -5.181530 -0.036656 19 1 0 -1.522313 -4.571494 -1.683505 20 1 0 -0.247509 -4.597239 -0.445126 21 1 0 0.893722 -2.609547 1.820361 22 6 0 2.116578 -1.068772 0.971496 23 6 0 2.791194 0.117096 1.327565 24 6 0 3.978546 0.472535 0.697731 25 6 0 4.509787 -0.337816 -0.309583 26 6 0 3.852766 -1.515761 -0.676009 27 6 0 2.678192 -1.887819 -0.030228 28 1 0 2.165493 -2.801029 -0.318450 29 1 0 4.262341 -2.148176 -1.458825 30 1 0 5.437554 -0.057021 -0.800877 31 1 0 4.491423 1.383940 0.990958 32 1 0 2.388778 0.735054 2.123358 33 1 0 -0.564289 -1.426399 3.122703 34 1 0 -1.320299 0.714086 2.972504 35 1 0 -1.320705 2.141359 1.307259 36 6 0 0.346675 1.720872 0.057697 37 6 0 0.773237 1.006354 -1.068899 38 6 0 1.702914 1.561572 -1.949520 39 6 0 2.226893 2.834460 -1.725854 40 6 0 1.804762 3.560738 -0.611094 41 6 0 0.864558 3.013007 0.259856 42 1 0 0.525164 3.594227 1.114533 43 1 0 2.192614 4.559282 -0.426021 44 1 0 2.947993 3.261466 -2.418115 45 1 0 2.015696 0.986486 -2.816664 46 1 0 0.385952 0.017210 -1.281732 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2739690 0.1797595 0.1361398 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2302.7825969050 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.24D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 0.003189 -0.000354 0.000605 Ang= 0.37 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12352907 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.000409852 0.000728101 -0.000132434 2 6 -0.000081860 -0.000042848 0.000015941 3 6 0.000876481 0.000268268 0.000463098 4 6 -0.000525748 -0.000127642 -0.000161626 5 6 -0.000152457 0.000882694 -0.000729774 6 6 0.000304401 -0.001010681 -0.001109522 7 6 -0.000599733 -0.000913320 -0.000042929 8 8 -0.000024409 0.000193884 -0.000070410 9 8 0.000498051 -0.000258196 -0.000371109 10 6 -0.000347978 0.000643757 0.000696401 11 1 0.000290766 0.000368380 0.000362809 12 1 0.000029818 -0.000013627 0.000269939 13 1 0.000007661 0.000272430 0.000029090 14 6 0.000116789 -0.000746042 0.000390722 15 8 0.000262079 -0.000050285 0.000237842 16 8 0.000208748 0.000126165 0.000112881 17 6 -0.000141500 -0.000004382 -0.000140133 18 1 0.000019822 0.000012700 -0.000014165 19 1 -0.000052229 0.000013985 -0.000114668 20 1 -0.000078174 0.000053145 0.000044448 21 1 0.000018418 0.000194153 0.000064245 22 6 0.000061596 -0.000042722 0.000301437 23 6 -0.000019833 -0.000042694 0.000166059 24 6 -0.000018552 -0.000061102 -0.000045689 25 6 0.000051101 -0.000005753 -0.000015920 26 6 -0.000080182 0.000036064 0.000100798 27 6 -0.000118423 -0.000168469 -0.000046476 28 1 0.000038354 -0.000044808 0.000024778 29 1 0.000002519 -0.000029200 0.000008025 30 1 0.000000272 0.000000381 -0.000008109 31 1 -0.000025131 -0.000001318 -0.000002116 32 1 -0.000039076 -0.000012929 -0.000057203 33 1 0.000031833 0.000046699 0.000020896 34 1 0.000045213 -0.000040882 0.000132116 35 1 -0.000069865 -0.000064428 -0.000204420 36 6 0.000132263 -0.000333191 -0.000175882 37 6 0.000007579 -0.000018376 0.000361330 38 6 -0.000074702 0.000041734 -0.000109468 39 6 -0.000082418 -0.000032167 -0.000104889 40 6 0.000096025 0.000036398 -0.000002829 41 6 0.000018793 0.000024755 0.000012240 42 1 0.000042425 0.000011398 0.000021367 43 1 0.000006457 0.000012416 -0.000019759 44 1 -0.000011850 0.000011945 0.000029089 45 1 -0.000021758 0.000006811 -0.000010618 46 1 -0.000191738 0.000078799 -0.000175401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001109522 RMS 0.000278791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001983336 RMS 0.000255913 Search for a saddle point. Step number 72 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 54 55 68 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01880 0.00032 0.00264 0.00368 0.00710 Eigenvalues --- 0.00905 0.01198 0.01447 0.01496 0.01560 Eigenvalues --- 0.01730 0.01770 0.01926 0.01978 0.02011 Eigenvalues --- 0.02108 0.02126 0.02137 0.02141 0.02149 Eigenvalues --- 0.02152 0.02154 0.02157 0.02157 0.02167 Eigenvalues --- 0.02172 0.02238 0.02243 0.02297 0.02332 Eigenvalues --- 0.02458 0.02562 0.02843 0.03408 0.04433 Eigenvalues --- 0.04868 0.05185 0.05697 0.06444 0.06764 Eigenvalues --- 0.07243 0.07922 0.08223 0.09464 0.10167 Eigenvalues --- 0.10177 0.10636 0.10644 0.13770 0.15611 Eigenvalues --- 0.15966 0.15994 0.15995 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16003 0.16004 0.16011 Eigenvalues --- 0.16012 0.16025 0.16027 0.16040 0.16064 Eigenvalues --- 0.16110 0.16135 0.18116 0.20388 0.21323 Eigenvalues --- 0.22001 0.22010 0.22037 0.22045 0.23533 Eigenvalues --- 0.23835 0.24704 0.24941 0.25060 0.25170 Eigenvalues --- 0.25475 0.26329 0.28483 0.29499 0.31617 Eigenvalues --- 0.32085 0.32634 0.34401 0.34429 0.34443 Eigenvalues --- 0.34453 0.34463 0.34470 0.34755 0.34762 Eigenvalues --- 0.34778 0.34781 0.34890 0.35149 0.35153 Eigenvalues --- 0.35175 0.35178 0.35183 0.35187 0.35193 Eigenvalues --- 0.35247 0.35470 0.36061 0.36129 0.37846 Eigenvalues --- 0.39131 0.39979 0.40379 0.41613 0.41751 Eigenvalues --- 0.42025 0.42192 0.45084 0.45343 0.45732 Eigenvalues --- 0.45936 0.46394 0.46415 0.46470 0.46722 Eigenvalues --- 0.47467 0.54810 0.55295 0.62192 0.65031 Eigenvalues --- 0.96878 0.97805 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D13 D6 1 -0.73569 -0.28706 -0.22243 0.19426 -0.18537 D14 A24 D25 D28 A23 1 0.18110 -0.17517 0.12715 0.11762 0.09961 RFO step: Lambda0=2.349893824D-05 Lambda=-8.74081116D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01442037 RMS(Int)= 0.00019743 Iteration 2 RMS(Cart)= 0.00065496 RMS(Int)= 0.00002347 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00002346 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68473 0.00059 0.00000 0.00524 0.00527 2.69000 R2 3.56191 0.00039 0.00000 -0.02112 -0.02112 3.54079 R3 2.05703 0.00017 0.00000 0.00063 0.00063 2.05766 R4 2.85736 -0.00010 0.00000 0.00074 0.00074 2.85810 R5 2.67683 0.00051 0.00000 -0.00091 -0.00088 2.67595 R6 2.05846 0.00001 0.00000 -0.00001 -0.00001 2.05845 R7 2.60043 -0.00076 0.00000 -0.00031 -0.00029 2.60014 R8 2.06217 -0.00003 0.00000 0.00003 0.00003 2.06220 R9 6.44665 0.00042 0.00000 -0.01450 -0.01452 6.43213 R10 2.06133 -0.00004 0.00000 -0.00002 -0.00002 2.06130 R11 2.74912 -0.00048 0.00000 -0.00207 -0.00207 2.74705 R12 2.38895 0.00014 0.00000 0.00197 0.00195 2.39091 R13 2.67138 0.00047 0.00000 -0.00013 -0.00013 2.67125 R14 2.81449 -0.00059 0.00000 -0.00047 -0.00047 2.81402 R15 2.29749 0.00001 0.00000 -0.00002 -0.00002 2.29747 R16 2.54545 -0.00092 0.00000 -0.00166 -0.00166 2.54378 R17 2.71973 -0.00158 0.00000 -0.00366 -0.00366 2.71607 R18 2.06056 -0.00018 0.00000 -0.00046 -0.00046 2.06009 R19 2.06571 0.00014 0.00000 0.00039 0.00039 2.06609 R20 2.06571 0.00012 0.00000 0.00032 0.00032 2.06604 R21 2.32025 0.00008 0.00000 0.00041 0.00041 2.32066 R22 2.57922 -0.00023 0.00000 0.00030 0.00030 2.57952 R23 2.70716 -0.00032 0.00000 -0.00088 -0.00088 2.70628 R24 2.06177 -0.00002 0.00000 0.00000 0.00000 2.06177 R25 2.06625 0.00005 0.00000 0.00014 0.00014 2.06639 R26 2.06921 0.00005 0.00000 0.00018 0.00018 2.06939 R27 2.66456 -0.00006 0.00000 -0.00008 -0.00008 2.66449 R28 2.66558 -0.00021 0.00000 -0.00028 -0.00028 2.66531 R29 2.62722 -0.00005 0.00000 -0.00015 -0.00015 2.62707 R30 2.05024 0.00004 0.00000 0.00000 0.00000 2.05025 R31 2.64127 0.00005 0.00000 0.00018 0.00018 2.64145 R32 2.05249 0.00002 0.00000 0.00002 0.00002 2.05252 R33 2.64123 0.00000 0.00000 0.00006 0.00006 2.64129 R34 2.05361 0.00000 0.00000 0.00000 0.00000 2.05361 R35 2.62875 -0.00003 0.00000 -0.00011 -0.00011 2.62863 R36 2.05320 -0.00000 0.00000 -0.00003 -0.00003 2.05318 R37 2.05267 0.00006 0.00000 0.00020 0.00020 2.05286 R38 2.64677 -0.00017 0.00000 -0.00038 -0.00038 2.64639 R39 2.65820 0.00004 0.00000 -0.00011 -0.00011 2.65809 R40 2.63755 0.00012 0.00000 0.00030 0.00030 2.63784 R41 2.04727 -0.00023 0.00000 -0.00021 -0.00021 2.04706 R42 2.63535 -0.00003 0.00000 -0.00006 -0.00006 2.63530 R43 2.05320 -0.00002 0.00000 -0.00002 -0.00002 2.05318 R44 2.63775 -0.00017 0.00000 -0.00030 -0.00030 2.63745 R45 2.05411 -0.00000 0.00000 -0.00003 -0.00003 2.05408 R46 2.63381 0.00002 0.00000 0.00009 0.00009 2.63390 R47 2.05431 0.00001 0.00000 0.00002 0.00002 2.05432 R48 2.05579 -0.00004 0.00000 -0.00014 -0.00014 2.05565 A1 1.71128 -0.00038 0.00000 0.00305 0.00305 1.71433 A2 1.89722 0.00010 0.00000 -0.00117 -0.00117 1.89605 A3 2.27820 0.00032 0.00000 -0.00245 -0.00247 2.27573 A4 1.71421 0.00004 0.00000 0.00242 0.00242 1.71662 A5 1.87722 0.00013 0.00000 0.00198 0.00200 1.87922 A6 1.89453 -0.00028 0.00000 -0.00142 -0.00143 1.89310 A7 2.29111 0.00031 0.00000 0.00083 0.00082 2.29192 A8 1.95424 -0.00002 0.00000 -0.00004 -0.00004 1.95421 A9 1.97509 -0.00029 0.00000 -0.00125 -0.00124 1.97386 A10 2.31370 0.00026 0.00000 0.00107 0.00102 2.31472 A11 1.96675 -0.00008 0.00000 -0.00004 -0.00002 1.96673 A12 1.99069 -0.00017 0.00000 -0.00077 -0.00075 1.98995 A13 1.21944 -0.00019 0.00000 0.00167 0.00166 1.22110 A14 2.00050 0.00007 0.00000 0.00132 0.00134 2.00184 A15 2.28637 0.00012 0.00000 -0.00032 -0.00035 2.28602 A16 1.79231 0.00006 0.00000 0.00180 0.00181 1.79412 A17 1.84701 0.00030 0.00000 0.00072 0.00074 1.84775 A18 1.98721 -0.00021 0.00000 -0.00156 -0.00156 1.98565 A19 1.68352 0.00017 0.00000 0.00244 0.00249 1.68601 A20 1.31860 0.00037 0.00000 0.00692 0.00710 1.32570 A21 2.97747 0.00062 0.00000 0.01331 0.01336 2.99083 A22 2.12898 -0.00001 0.00000 0.00063 0.00059 2.12957 A23 1.85122 -0.00025 0.00000 0.00329 0.00329 1.85451 A24 2.30014 0.00025 0.00000 -0.00466 -0.00467 2.29548 A25 2.19056 0.00022 0.00000 -0.00016 -0.00016 2.19039 A26 1.93797 -0.00062 0.00000 -0.00135 -0.00135 1.93662 A27 2.15444 0.00040 0.00000 0.00155 0.00155 2.15598 A28 2.01197 -0.00198 0.00000 -0.00708 -0.00708 2.00489 A29 1.84018 -0.00079 0.00000 -0.00456 -0.00457 1.83561 A30 1.93129 -0.00015 0.00000 -0.00073 -0.00073 1.93056 A31 1.93123 -0.00017 0.00000 -0.00082 -0.00082 1.93040 A32 1.92993 0.00037 0.00000 0.00184 0.00184 1.93177 A33 1.92971 0.00039 0.00000 0.00196 0.00195 1.93167 A34 1.90129 0.00032 0.00000 0.00215 0.00215 1.90345 A35 2.17750 0.00033 0.00000 0.00147 0.00147 2.17897 A36 1.95115 0.00012 0.00000 0.00026 0.00026 1.95141 A37 2.15375 -0.00046 0.00000 -0.00165 -0.00165 2.15210 A38 2.00500 -0.00056 0.00000 -0.00244 -0.00244 2.00256 A39 1.83910 0.00008 0.00000 0.00056 0.00056 1.83967 A40 1.93888 -0.00016 0.00000 -0.00081 -0.00081 1.93807 A41 1.93915 -0.00010 0.00000 -0.00054 -0.00054 1.93861 A42 1.92831 0.00005 0.00000 0.00027 0.00027 1.92858 A43 1.92245 0.00003 0.00000 0.00018 0.00018 1.92263 A44 1.89591 0.00010 0.00000 0.00033 0.00033 1.89624 A45 2.12287 -0.00004 0.00000 0.00041 0.00041 2.12327 A46 2.08697 -0.00014 0.00000 -0.00102 -0.00102 2.08595 A47 2.06825 0.00018 0.00000 0.00074 0.00074 2.06899 A48 2.10508 -0.00007 0.00000 -0.00041 -0.00041 2.10467 A49 2.07921 0.00004 0.00000 0.00019 0.00019 2.07940 A50 2.09838 0.00003 0.00000 0.00027 0.00027 2.09865 A51 2.09772 -0.00003 0.00000 -0.00002 -0.00002 2.09771 A52 2.08922 -0.00000 0.00000 -0.00007 -0.00007 2.08915 A53 2.09624 0.00003 0.00000 0.00009 0.00009 2.09633 A54 2.09313 -0.00001 0.00000 0.00009 0.00009 2.09321 A55 2.09497 0.00000 0.00000 -0.00005 -0.00005 2.09492 A56 2.09505 0.00000 0.00000 -0.00004 -0.00004 2.09501 A57 2.09512 0.00002 0.00000 0.00010 0.00010 2.09521 A58 2.09698 0.00002 0.00000 0.00014 0.00014 2.09712 A59 2.09104 -0.00004 0.00000 -0.00023 -0.00023 2.09081 A60 2.10663 -0.00009 0.00000 -0.00045 -0.00045 2.10618 A61 2.08137 0.00004 0.00000 0.00006 0.00006 2.08142 A62 2.09465 0.00005 0.00000 0.00042 0.00042 2.09507 A63 2.21106 0.00028 0.00000 -0.00103 -0.00103 2.21002 A64 2.00774 -0.00018 0.00000 0.00120 0.00120 2.00895 A65 2.06245 -0.00010 0.00000 -0.00028 -0.00028 2.06218 A66 2.10299 0.00000 0.00000 0.00013 0.00013 2.10312 A67 2.11172 -0.00002 0.00000 -0.00058 -0.00059 2.11113 A68 2.06845 0.00001 0.00000 0.00041 0.00040 2.06885 A69 2.10850 0.00007 0.00000 0.00008 0.00008 2.10858 A70 2.07688 -0.00002 0.00000 0.00016 0.00016 2.07703 A71 2.09781 -0.00005 0.00000 -0.00023 -0.00023 2.09758 A72 2.08217 -0.00006 0.00000 -0.00019 -0.00019 2.08198 A73 2.10096 0.00004 0.00000 0.00015 0.00015 2.10111 A74 2.10000 0.00001 0.00000 0.00005 0.00005 2.10004 A75 2.09277 -0.00001 0.00000 0.00002 0.00001 2.09278 A76 2.10134 -0.00001 0.00000 -0.00015 -0.00015 2.10118 A77 2.08894 0.00003 0.00000 0.00012 0.00012 2.08907 A78 2.11712 0.00011 0.00000 0.00028 0.00028 2.11740 A79 2.08153 -0.00006 0.00000 -0.00020 -0.00020 2.08133 A80 2.08453 -0.00004 0.00000 -0.00008 -0.00008 2.08446 D1 1.22089 -0.00003 0.00000 -0.00534 -0.00532 1.21557 D2 -1.51394 0.00005 0.00000 -0.00359 -0.00358 -1.51752 D3 2.99331 -0.00010 0.00000 -0.00183 -0.00183 2.99148 D4 0.25848 -0.00003 0.00000 -0.00008 -0.00008 0.25840 D5 -0.89880 -0.00003 0.00000 -0.00992 -0.00990 -0.90871 D6 2.64955 0.00004 0.00000 -0.00817 -0.00816 2.64139 D7 -1.18934 0.00022 0.00000 0.00255 0.00259 -1.18675 D8 1.88019 0.00004 0.00000 -0.00703 -0.00703 1.87316 D9 -3.11518 0.00019 0.00000 0.00263 0.00266 -3.11252 D10 -0.04564 0.00001 0.00000 -0.00695 -0.00696 -0.05261 D11 1.20439 0.00044 0.00000 0.00262 0.00266 1.20704 D12 -2.00926 0.00026 0.00000 -0.00695 -0.00696 -2.01623 D13 1.47869 -0.00006 0.00000 0.00469 0.00468 1.48337 D14 -1.73137 -0.00010 0.00000 0.00281 0.00280 -1.72857 D15 -0.57433 0.00012 0.00000 -0.00029 -0.00029 -0.57462 D16 2.49879 0.00007 0.00000 -0.00217 -0.00217 2.49662 D17 -2.41258 0.00013 0.00000 -0.00331 -0.00330 -2.41588 D18 0.66054 0.00008 0.00000 -0.00519 -0.00518 0.65536 D19 0.43377 0.00008 0.00000 0.00140 0.00141 0.43518 D20 -2.52793 0.00005 0.00000 -0.00043 -0.00043 -2.52836 D21 -3.11834 0.00006 0.00000 -0.00014 -0.00013 -3.11847 D22 0.20315 0.00003 0.00000 -0.00197 -0.00196 0.20118 D23 -1.08728 -0.00007 0.00000 0.00408 0.00407 -1.08321 D24 -2.74763 -0.00003 0.00000 0.00172 0.00172 -2.74590 D25 0.54977 0.00014 0.00000 0.00658 0.00658 0.55635 D26 1.87252 -0.00004 0.00000 0.00599 0.00599 1.87851 D27 0.21218 0.00000 0.00000 0.00363 0.00364 0.21582 D28 -2.77361 0.00018 0.00000 0.00849 0.00850 -2.76511 D29 0.63131 -0.00016 0.00000 -0.00213 -0.00206 0.62925 D30 -2.59832 0.00015 0.00000 0.00826 0.00811 -2.59020 D31 2.58356 -0.00013 0.00000 -0.00111 -0.00102 2.58254 D32 -0.64607 0.00019 0.00000 0.00928 0.00916 -0.63691 D33 -1.61124 -0.00020 0.00000 -0.00173 -0.00164 -1.61288 D34 1.44231 0.00011 0.00000 0.00866 0.00854 1.45086 D35 0.50287 -0.00007 0.00000 -0.00694 -0.00693 0.49595 D36 -2.74878 -0.00009 0.00000 -0.00543 -0.00542 -2.75420 D37 1.84407 -0.00007 0.00000 -0.00415 -0.00415 1.83991 D38 -1.40758 -0.00009 0.00000 -0.00264 -0.00265 -1.41023 D39 -2.48385 0.00008 0.00000 -0.00231 -0.00231 -2.48616 D40 0.54769 0.00007 0.00000 -0.00081 -0.00081 0.54688 D41 0.38193 0.00028 0.00000 0.00130 0.00125 0.38319 D42 -2.66674 0.00054 0.00000 0.01319 0.01314 -2.65360 D43 -0.16620 0.00010 0.00000 0.02301 0.02304 -0.14316 D44 3.06831 0.00036 0.00000 0.03490 0.03493 3.10324 D45 -1.64762 -0.00002 0.00000 0.00441 0.00442 -1.64320 D46 1.53530 -0.00001 0.00000 0.00241 0.00242 1.53772 D47 -1.08346 0.00009 0.00000 -0.01940 -0.01941 -1.10287 D48 2.09946 0.00011 0.00000 -0.02140 -0.02140 2.07806 D49 -0.37555 0.00025 0.00000 0.01100 0.01100 -0.36455 D50 2.78806 0.00010 0.00000 0.00923 0.00924 2.79729 D51 2.68405 0.00003 0.00000 0.00047 0.00047 2.68451 D52 -0.43553 -0.00013 0.00000 -0.00130 -0.00130 -0.43683 D53 3.11892 0.00007 0.00000 0.00035 0.00035 3.11927 D54 -0.00120 -0.00008 0.00000 -0.00135 -0.00135 -0.00255 D55 3.13251 -0.00001 0.00000 -0.00110 -0.00110 3.13141 D56 -1.06349 -0.00011 0.00000 -0.00199 -0.00199 -1.06548 D57 1.04563 0.00009 0.00000 -0.00031 -0.00031 1.04531 D58 3.09522 -0.00006 0.00000 -0.00030 -0.00030 3.09492 D59 -0.00570 -0.00007 0.00000 -0.00235 -0.00235 -0.00805 D60 -3.07637 0.00004 0.00000 0.00320 0.00320 -3.07317 D61 -0.98771 0.00006 0.00000 0.00343 0.00343 -0.98429 D62 1.12504 0.00001 0.00000 0.00293 0.00293 1.12797 D63 3.03964 -0.00000 0.00000 0.00195 0.00195 3.04159 D64 -0.06794 -0.00005 0.00000 0.00029 0.00029 -0.06765 D65 0.00696 0.00003 0.00000 0.00056 0.00056 0.00753 D66 -3.10062 -0.00002 0.00000 -0.00109 -0.00109 -3.10171 D67 -3.06368 0.00004 0.00000 -0.00040 -0.00040 -3.06408 D68 0.11325 0.00000 0.00000 -0.00146 -0.00146 0.11179 D69 -0.02870 0.00001 0.00000 0.00104 0.00104 -0.02766 D70 -3.13496 -0.00002 0.00000 -0.00002 -0.00002 -3.13498 D71 0.01269 -0.00004 0.00000 -0.00131 -0.00131 0.01139 D72 -3.13030 -0.00003 0.00000 -0.00070 -0.00070 -3.13100 D73 3.11990 0.00001 0.00000 0.00036 0.00036 3.12026 D74 -0.02310 0.00002 0.00000 0.00097 0.00097 -0.02213 D75 -0.01101 0.00001 0.00000 0.00046 0.00046 -0.01055 D76 3.14054 0.00001 0.00000 0.00039 0.00039 3.14092 D77 3.13199 -0.00000 0.00000 -0.00015 -0.00015 3.13184 D78 0.00035 0.00000 0.00000 -0.00022 -0.00022 0.00013 D79 -0.01063 0.00003 0.00000 0.00113 0.00113 -0.00950 D80 3.14120 0.00000 0.00000 -0.00002 -0.00002 3.14117 D81 3.12101 0.00003 0.00000 0.00120 0.00120 3.12221 D82 -0.01035 0.00000 0.00000 0.00005 0.00005 -0.01030 D83 0.03072 -0.00004 0.00000 -0.00190 -0.00189 0.02883 D84 3.13672 -0.00001 0.00000 -0.00084 -0.00084 3.13588 D85 -3.12107 -0.00002 0.00000 -0.00074 -0.00074 -3.12181 D86 -0.01508 0.00002 0.00000 0.00031 0.00031 -0.01476 D87 3.08845 -0.00013 0.00000 -0.00457 -0.00457 3.08388 D88 -0.04465 0.00002 0.00000 0.00077 0.00077 -0.04389 D89 0.01723 -0.00007 0.00000 -0.00269 -0.00269 0.01455 D90 -3.11587 0.00007 0.00000 0.00265 0.00265 -3.11322 D91 -3.11013 0.00007 0.00000 0.00378 0.00378 -3.10635 D92 0.03381 0.00005 0.00000 0.00285 0.00285 0.03666 D93 -0.03081 0.00004 0.00000 0.00203 0.00203 -0.02878 D94 3.11312 0.00003 0.00000 0.00111 0.00111 3.11423 D95 0.00196 0.00005 0.00000 0.00138 0.00138 0.00335 D96 -3.13995 0.00006 0.00000 0.00177 0.00177 -3.13818 D97 3.13527 -0.00009 0.00000 -0.00383 -0.00383 3.13144 D98 -0.00664 -0.00008 0.00000 -0.00344 -0.00344 -0.01008 D99 -0.00829 0.00000 0.00000 0.00066 0.00066 -0.00763 D100 -3.13791 -0.00002 0.00000 -0.00063 -0.00063 -3.13853 D101 3.13362 -0.00001 0.00000 0.00027 0.00027 3.13389 D102 0.00401 -0.00003 0.00000 -0.00102 -0.00102 0.00299 D103 -0.00502 -0.00003 0.00000 -0.00132 -0.00132 -0.00635 D104 -3.12883 -0.00001 0.00000 -0.00031 -0.00031 -3.12913 D105 3.12459 -0.00001 0.00000 -0.00003 -0.00003 3.12456 D106 0.00079 0.00002 0.00000 0.00098 0.00098 0.00177 D107 0.02499 0.00001 0.00000 -0.00003 -0.00003 0.02495 D108 -3.11895 0.00003 0.00000 0.00089 0.00089 -3.11806 D109 -3.13427 -0.00002 0.00000 -0.00104 -0.00104 -3.13531 D110 0.00498 0.00000 0.00000 -0.00012 -0.00012 0.00486 Item Value Threshold Converged? Maximum Force 0.001983 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.061822 0.001800 NO RMS Displacement 0.015036 0.001200 NO Predicted change in Energy=-3.213409D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390141 -0.217713 -0.339614 2 6 0 0.279903 -0.660381 1.008796 3 6 0 1.229223 -0.705611 2.058531 4 6 0 2.375763 0.012476 2.309513 5 6 0 2.695738 -1.713734 -0.606518 6 6 0 1.494132 -1.588454 -0.982300 7 6 0 0.634152 -2.447613 -1.842385 8 8 0 -0.579403 -2.503747 -1.795253 9 8 0 1.380815 -3.190103 -2.680968 10 6 0 0.634175 -4.074732 -3.532872 11 1 0 1.381896 -4.582088 -4.142741 12 1 0 0.067814 -4.795703 -2.937218 13 1 0 -0.058302 -3.509307 -4.162216 14 6 0 4.010742 -1.665934 -0.090146 15 8 0 4.849458 -0.818310 -0.383709 16 8 0 4.264606 -2.712659 0.748427 17 6 0 5.600882 -2.759156 1.261383 18 1 0 5.655208 -3.678976 1.845637 19 1 0 6.332814 -2.777589 0.449196 20 1 0 5.807941 -1.893817 1.899740 21 1 0 3.091280 -0.485774 2.964961 22 6 0 2.726424 1.388286 1.997493 23 6 0 1.745609 2.395319 1.888184 24 6 0 2.112834 3.723771 1.706589 25 6 0 3.463107 4.073784 1.616645 26 6 0 4.447782 3.087441 1.722141 27 6 0 4.085088 1.760379 1.927761 28 1 0 4.850292 0.993114 2.004421 29 1 0 5.498407 3.355377 1.652367 30 1 0 3.747234 5.112972 1.474062 31 1 0 1.345549 4.489100 1.634086 32 1 0 0.698688 2.125126 1.977933 33 1 0 1.095750 -1.571089 2.709684 34 1 0 -0.535264 -1.371075 1.139014 35 1 0 -0.521825 -0.487259 -0.869984 36 6 0 0.904102 1.088182 -0.903491 37 6 0 2.238263 1.410814 -1.181101 38 6 0 2.563933 2.635338 -1.766744 39 6 0 1.571271 3.562262 -2.083240 40 6 0 0.236965 3.251543 -1.816776 41 6 0 -0.089930 2.022105 -1.247307 42 1 0 -1.134132 1.779031 -1.063248 43 1 0 -0.552263 3.956086 -2.066834 44 1 0 1.832449 4.512558 -2.541755 45 1 0 3.606613 2.859221 -1.974503 46 1 0 3.037747 0.714304 -0.959404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423487 0.000000 3 C 2.587122 1.416050 0.000000 4 C 3.318667 2.556800 1.375933 0.000000 5 C 2.761357 3.091125 3.204600 3.403736 0.000000 6 C 1.873705 2.510007 3.177458 3.765140 1.265213 7 C 2.700058 3.383626 4.313447 5.130643 2.513182 8 O 2.878342 3.463971 4.621263 5.649202 3.572641 9 O 3.911326 4.607153 5.353366 6.012597 2.865664 10 C 5.013287 5.692983 6.555063 7.339745 4.288112 11 H 5.873255 6.567535 7.314790 7.983068 4.739041 12 H 5.273465 5.719869 6.560124 7.481537 4.672974 13 H 5.064383 5.913554 6.943783 7.759568 4.842706 14 C 3.907471 4.017209 3.643608 3.353890 1.413562 15 O 4.499796 4.779628 4.368447 3.750042 2.343061 16 O 4.734983 4.489710 3.867578 3.664844 2.301102 17 C 6.014477 5.725510 4.895293 4.379716 3.608576 18 H 6.669077 6.221424 5.336250 4.959512 4.316677 19 H 6.518477 6.436882 5.738440 5.186858 3.933782 20 H 6.097260 5.733615 4.733044 3.947368 3.999945 21 H 4.276473 3.429418 2.082594 1.090793 3.797342 22 C 3.674169 3.340661 2.574828 1.453676 4.050227 23 C 3.691655 3.501274 3.148243 2.500510 4.900061 24 C 4.763393 4.802847 4.530348 3.769133 5.937735 25 C 5.629122 5.737123 5.294159 4.261057 6.247133 26 C 5.624885 5.650331 4.985932 3.754155 5.616368 27 C 4.765131 4.602609 3.775470 2.474408 4.519107 28 H 5.182041 4.961226 4.000091 2.679184 4.334297 29 H 6.544413 6.616137 5.906143 4.621443 6.217186 30 H 6.555585 6.750589 6.366937 5.347333 7.213763 31 H 5.192532 5.295634 5.213320 4.643028 6.731899 32 H 3.309853 2.978869 2.881152 2.717686 5.040282 33 H 3.409946 2.094759 1.091269 2.075150 3.684767 34 H 2.091162 1.089285 2.098040 3.429047 3.688316 35 H 1.088866 2.050013 3.419071 4.330699 3.453458 36 C 1.512440 2.665322 3.478070 3.694094 3.338995 37 C 2.603028 3.594533 3.999078 3.762797 3.209708 38 C 3.860307 4.876697 5.251297 4.850844 4.503101 39 C 4.327067 5.390643 5.957013 5.704776 5.592966 40 C 3.773753 4.825853 5.626869 5.665005 5.671355 41 C 2.463972 3.524557 4.484324 4.771710 4.703940 42 H 2.614200 3.499085 4.637283 5.178378 5.203453 43 H 4.614327 5.609257 6.474855 6.578587 6.695438 44 H 5.413422 6.463444 6.982535 6.639332 6.577015 45 H 4.741948 5.688116 5.884333 5.288832 4.859321 46 H 2.874476 3.656401 3.794054 3.408314 2.477270 6 7 8 9 10 6 C 0.000000 7 C 1.489116 0.000000 8 O 2.407946 1.215767 0.000000 9 O 2.337433 1.346112 2.257882 0.000000 10 C 3.664222 2.346330 2.638197 1.437283 0.000000 11 H 4.354633 3.225949 3.698229 2.018516 1.090155 12 H 4.017777 2.651966 2.641219 2.089878 1.093328 13 H 4.026362 2.643539 2.623968 2.089748 1.093299 14 C 2.671192 3.883648 4.967772 3.993991 5.390350 15 O 3.494230 4.748807 5.857106 4.788975 6.187902 16 O 3.454674 4.467970 5.475251 4.506101 5.776227 17 C 4.823903 5.865052 6.899578 5.791097 7.027361 18 H 5.448124 6.350494 7.314891 6.244965 7.368566 19 H 5.184213 6.151015 7.272640 5.872851 7.072053 20 H 5.196955 6.409234 7.404266 6.500975 7.812651 21 H 4.398597 5.744290 6.340802 6.489653 7.819196 22 C 4.388472 5.816905 6.360922 6.682836 8.050280 23 C 4.916642 6.213410 6.555474 7.225452 8.513794 24 C 5.986038 7.271018 7.634987 8.221202 9.510785 25 C 6.533936 7.905472 8.440785 8.693070 10.045830 26 C 6.156463 7.608314 8.300966 8.258402 9.667238 27 C 5.137722 6.620435 7.334922 7.284280 8.704932 28 H 5.181583 6.664259 7.493140 7.175614 8.609316 29 H 6.886011 8.339602 9.118947 8.864291 10.283676 30 H 7.484604 8.823409 9.350006 9.581506 10.916704 31 H 6.618475 7.791657 8.022825 8.808580 10.027100 32 H 4.815225 5.958938 6.107121 7.100867 8.295263 33 H 3.713456 4.658616 4.895963 5.635743 6.741720 34 H 2.943752 3.378640 3.145603 4.644618 5.523030 35 H 2.299854 2.474840 2.219384 3.768961 4.614897 36 C 2.742030 3.668275 3.987227 4.657295 5.800189 37 C 3.096588 4.230594 4.862120 4.914595 6.180222 38 C 4.427216 5.437478 6.024248 6.014260 7.201959 39 C 5.267628 6.087265 6.442422 6.781444 7.829640 40 C 5.069753 5.713037 5.812941 6.599244 7.535056 41 C 3.951660 4.566923 4.585102 5.602284 6.551302 42 H 4.272504 4.647408 4.380154 5.799506 6.594884 43 H 6.008816 6.516542 6.465596 7.428456 8.249299 44 H 6.306244 7.097113 7.456731 7.717145 8.726954 45 H 5.022834 6.084034 6.805607 6.484411 7.703481 46 H 2.772357 4.068740 4.913071 4.577510 5.944305 11 12 13 14 15 11 H 0.000000 12 H 1.796031 0.000000 13 H 1.795942 1.780825 0.000000 14 C 5.642545 5.783421 6.044575 0.000000 15 O 6.349830 6.723406 6.753124 1.228043 0.000000 16 O 5.977316 5.961217 6.590644 1.365023 2.283056 17 C 7.094186 7.238136 7.874294 2.355910 2.652894 18 H 7.411983 7.439204 8.292604 3.240967 3.715189 19 H 6.989542 7.402081 7.914979 2.630340 2.594774 20 H 7.957905 8.047742 8.588941 2.691004 2.699915 21 H 8.379810 7.909017 8.358126 3.401745 3.796757 22 C 8.669233 8.346334 8.347641 3.916117 3.878977 23 C 9.229765 8.821014 8.644422 5.053552 5.012263 24 C 10.185099 9.916072 9.564210 5.989927 5.699908 25 C 10.603117 10.532497 10.163603 6.013102 5.464061 26 C 10.130063 10.150749 9.922073 5.105875 4.455428 27 C 9.186139 9.098831 9.056770 3.977071 3.546377 28 H 8.994457 8.989010 9.077086 3.487490 2.997402 29 H 10.655154 10.816457 10.574038 5.519335 4.688966 30 H 11.451528 11.453356 10.981504 6.962022 6.312394 31 H 10.754511 10.427703 9.977095 6.925364 6.672142 32 H 9.105831 8.512026 8.367873 5.442315 5.609818 33 H 7.490242 6.583486 7.232671 4.042923 4.922000 34 H 6.471711 5.357933 5.736075 4.718469 5.623119 35 H 5.576981 4.814958 4.492930 4.747798 5.403401 36 C 6.547747 6.281363 5.716853 4.230591 4.412564 37 C 6.739403 6.805560 6.194259 3.714598 3.524651 38 C 7.689851 7.925969 7.097257 4.837889 4.366245 39 C 8.402847 8.534942 7.548823 6.103890 5.729252 40 C 8.251470 8.126634 7.162218 6.434611 6.316049 41 C 7.359699 7.025894 6.252536 5.635260 5.762926 42 H 7.501834 6.941439 6.223145 6.267730 6.558301 43 H 8.997265 8.816795 7.769602 7.505692 7.403132 44 H 9.245471 9.482302 8.399473 6.994934 6.494433 45 H 8.063728 8.488097 7.666540 4.918450 4.195179 46 H 6.397441 6.564482 6.138600 2.714380 2.441849 16 17 18 19 20 16 O 0.000000 17 C 1.432103 0.000000 18 H 2.017774 1.091042 0.000000 19 H 2.090751 1.093486 1.794908 0.000000 20 H 2.092345 1.095073 1.792497 1.777813 0.000000 21 H 3.353914 3.790587 4.245369 4.699897 3.239989 22 C 4.554550 5.099573 5.854741 5.723442 4.503056 23 C 5.808255 6.467196 7.223838 7.062019 5.907568 24 C 6.853892 7.375163 8.207826 7.852194 6.726694 25 C 6.888542 7.168359 8.059965 7.519273 6.417995 26 C 5.884117 5.977009 6.874411 6.290653 5.166673 27 C 4.629377 4.813304 5.662032 5.275565 4.040069 28 H 3.956426 3.898079 4.743577 4.339908 3.043423 29 H 6.257830 6.127878 7.038755 6.305326 5.264129 30 H 7.876213 8.090219 9.004265 8.366393 7.315929 31 H 7.821165 8.413322 9.237715 8.892781 7.792634 32 H 6.134462 6.957094 7.633623 7.623453 6.500960 33 H 3.897610 4.879067 5.096903 5.830290 4.792171 34 H 4.999116 6.292379 6.644371 7.044475 6.410009 35 H 5.521013 6.869627 7.464409 7.346559 7.050937 36 C 5.335562 6.445807 7.270249 6.800358 6.387336 37 C 4.983189 5.887408 6.836857 6.079962 5.758017 38 C 6.149752 6.891529 7.904166 6.958063 6.669328 39 C 7.392363 8.208813 9.195116 8.323416 7.973852 40 C 7.640280 8.624104 9.529047 8.868171 8.445295 41 C 6.735201 7.844700 8.664597 8.195537 7.747466 42 H 7.252849 8.447453 9.184040 8.877250 8.394134 43 H 8.694831 9.697046 10.589349 9.953747 9.508274 44 H 8.303279 9.030104 10.048081 9.074433 8.750603 45 H 6.236438 6.783379 7.844631 6.714174 6.515135 46 H 4.020690 4.854532 5.832690 5.003493 4.759304 21 22 23 24 25 21 H 0.000000 22 C 2.140378 0.000000 23 C 3.357227 1.409986 0.000000 24 C 4.501236 2.432202 1.390186 0.000000 25 C 4.769254 2.810631 2.416771 1.397797 0.000000 26 C 4.019026 2.434342 2.794341 2.420153 1.397708 27 C 2.666204 1.410420 2.424433 2.791703 2.415677 28 H 2.490757 2.160330 3.408628 3.877998 3.400762 29 H 4.719280 3.416497 3.880826 3.405988 2.158664 30 H 5.830867 3.897347 3.400535 2.157594 1.086724 31 H 5.437663 3.413785 2.146750 1.086145 2.157972 32 H 3.676346 2.157551 1.084943 2.151535 3.401442 33 H 2.285873 3.453146 4.102386 5.484178 6.218015 34 H 4.155679 4.357714 4.466471 5.769924 6.772120 35 H 5.268902 4.721357 4.588900 5.595796 6.547222 36 C 4.714447 3.438986 3.195339 3.901267 4.670483 37 C 4.638374 3.215939 3.260747 3.701926 4.052041 38 C 5.692844 3.968755 3.753101 3.667727 3.784834 39 C 6.646907 4.765808 4.142990 3.831734 4.186867 40 C 6.706688 4.921156 4.090949 4.019451 4.782516 41 C 5.844036 4.343075 3.652369 4.058737 5.003567 42 H 6.261782 4.942135 4.169373 4.690075 5.795026 43 H 7.637047 5.819118 4.833051 4.625520 5.450236 44 H 7.542672 5.582565 4.910662 4.330038 4.488191 45 H 5.987727 4.326099 4.312643 4.065619 3.793692 46 H 4.104107 3.048674 3.550238 4.125515 4.254770 26 27 28 29 30 26 C 0.000000 27 C 1.391014 0.000000 28 H 2.151256 1.086329 0.000000 29 H 1.086494 2.148797 2.474729 0.000000 30 H 2.157565 3.399980 4.297819 2.487476 0.000000 31 H 3.405327 3.877787 4.964100 4.304868 2.486546 32 H 3.879070 3.406356 4.303251 4.965562 4.298225 33 H 5.823510 4.543812 4.600991 6.691142 7.296150 34 H 6.711867 5.637002 5.944959 7.681671 7.777848 35 H 6.647901 5.839769 6.270036 7.574384 7.421725 36 C 4.842381 4.311208 4.902796 5.725402 5.471297 37 C 4.015204 3.632902 4.140618 4.736919 4.799256 38 C 3.990690 4.090090 4.705956 4.562885 4.247552 39 C 4.793819 5.064997 5.836221 5.424017 4.449036 40 C 5.502894 5.572538 6.401940 6.303055 5.159120 41 C 5.526608 5.251698 6.003195 6.435467 5.628778 42 H 6.374017 6.015542 6.770642 7.338256 6.432794 43 H 6.333351 6.502534 7.385250 7.127686 5.688761 44 H 5.201129 5.711869 6.493195 5.689374 4.489286 45 H 3.798003 4.082163 4.567377 4.120588 4.122107 46 H 3.848462 3.244521 3.485300 4.455498 5.076752 31 32 33 34 35 31 H 0.000000 32 H 2.474880 0.000000 33 H 6.159968 3.788816 0.000000 34 H 6.174481 3.801296 2.273152 0.000000 35 H 5.875508 4.052757 4.074955 2.194854 0.000000 36 C 4.266195 3.069211 4.490378 3.505931 2.125183 37 C 4.265919 3.586088 5.033417 4.562268 3.364158 38 C 4.060362 4.214506 6.315695 5.839503 4.480702 39 C 3.837772 4.395440 7.039144 6.257654 4.717166 40 C 3.830007 3.985201 6.669643 5.540906 3.930753 41 C 4.055748 3.321853 5.474912 4.172112 2.574065 42 H 4.557291 3.567603 5.516403 3.889958 2.355492 43 H 4.193162 4.612747 7.488708 6.217427 4.601814 44 H 4.204197 5.235726 8.070384 7.332889 5.773698 45 H 4.559696 4.961519 6.919082 6.689136 5.427973 46 H 4.882500 4.011180 4.738838 4.638812 3.757965 36 37 38 39 40 36 C 0.000000 37 C 1.400408 0.000000 38 C 2.427743 1.395886 0.000000 39 C 2.820991 2.426410 1.394539 0.000000 40 C 2.441166 2.792412 2.407695 1.395679 0.000000 41 C 1.406599 2.408017 2.772880 2.414634 1.393799 42 H 2.158053 3.394484 3.860551 3.396984 2.148489 43 H 3.420415 3.879429 3.397809 2.159806 1.087102 44 H 3.907951 3.411288 2.158626 1.086974 2.159009 45 H 3.403999 2.144703 1.086494 2.156086 3.396074 46 H 2.166876 1.083259 2.136976 3.394765 3.875184 41 42 43 44 45 41 C 0.000000 42 H 1.087805 0.000000 43 H 2.150735 2.466845 0.000000 44 H 3.401984 4.296365 2.494406 0.000000 45 H 3.859276 4.946904 4.302079 2.490573 0.000000 46 H 3.402293 4.306855 4.962230 4.287576 2.440226 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.687934 1.291587 1.055431 2 6 0 -0.573075 0.468151 2.210886 3 6 0 -0.023071 -0.824844 2.386551 4 6 0 0.934070 -1.531974 1.695869 5 6 0 -1.713431 -0.862048 -0.335721 6 6 0 -1.971397 0.283809 0.134629 7 6 0 -3.243485 1.053520 0.217103 8 8 0 -3.499550 1.907643 1.043538 9 8 0 -4.105271 0.663467 -0.740604 10 6 0 -5.376097 1.334557 -0.720046 11 1 0 -5.935668 0.911561 -1.554547 12 1 0 -5.893691 1.149809 0.225117 13 1 0 -5.244344 2.412048 -0.850262 14 6 0 -1.223184 -2.100757 -0.808391 15 8 0 -0.421814 -2.232823 -1.729507 16 8 0 -1.786192 -3.154314 -0.147840 17 6 0 -1.378200 -4.443877 -0.618464 18 1 0 -1.964520 -5.161431 -0.042514 19 1 0 -1.580877 -4.553954 -1.687350 20 1 0 -0.308904 -4.605659 -0.446370 21 1 0 0.877335 -2.614468 1.817593 22 6 0 2.113143 -1.084681 0.972756 23 6 0 2.794650 0.097524 1.327718 24 6 0 3.985777 0.443162 0.699731 25 6 0 4.514547 -0.374288 -0.303271 26 6 0 3.850858 -1.549195 -0.667547 27 6 0 2.671324 -1.910699 -0.024948 28 1 0 2.152768 -2.821145 -0.311826 29 1 0 4.258407 -2.187076 -1.446958 30 1 0 5.445523 -0.101293 -0.792891 31 1 0 4.503850 1.352139 0.991402 32 1 0 2.393658 0.720925 2.119980 33 1 0 -0.568733 -1.417916 3.122340 34 1 0 -1.311530 0.724994 2.969343 35 1 0 -1.308746 2.151656 1.301407 36 6 0 0.358770 1.726928 0.054248 37 6 0 0.785685 1.012624 -1.072098 38 6 0 1.715784 1.567839 -1.952524 39 6 0 2.241065 2.839987 -1.727900 40 6 0 1.820431 3.565111 -0.612023 41 6 0 0.879285 3.017665 0.258162 42 1 0 0.540504 3.598455 1.113283 43 1 0 2.209520 4.563005 -0.425988 44 1 0 2.962840 3.266776 -2.419568 45 1 0 2.027644 0.993538 -2.820505 46 1 0 0.394497 0.025652 -1.287295 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2734856 0.1796897 0.1359116 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.8521183844 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.22D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.000086 -0.000190 0.003017 Ang= -0.35 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12355607 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.000118226 -0.000087110 0.000321797 2 6 -0.000131701 0.000174713 -0.000223376 3 6 0.000019115 -0.000111890 0.000188263 4 6 -0.000141557 -0.000076242 0.000024637 5 6 0.000201740 0.000475718 -0.000540364 6 6 -0.000028806 -0.000082322 0.000206594 7 6 0.000093218 0.000238844 0.000385157 8 8 -0.000036558 -0.000028443 -0.000075804 9 8 -0.000112887 0.000004376 0.000093284 10 6 0.000104536 -0.000180775 -0.000229126 11 1 -0.000078041 -0.000105685 -0.000101520 12 1 -0.000001761 -0.000001620 -0.000072736 13 1 0.000000156 -0.000076076 0.000001593 14 6 -0.000126322 -0.000256875 0.000155520 15 8 -0.000054613 0.000059812 -0.000057367 16 8 -0.000122512 0.000056756 0.000023105 17 6 0.000087196 -0.000027009 -0.000002394 18 1 -0.000007066 -0.000002905 -0.000003445 19 1 -0.000003018 0.000014193 0.000026737 20 1 0.000011030 -0.000018038 0.000010635 21 1 -0.000052455 -0.000014766 0.000019507 22 6 0.000096437 0.000108499 -0.000120629 23 6 0.000000291 0.000016104 -0.000028762 24 6 0.000003088 0.000010151 -0.000000192 25 6 -0.000000588 -0.000000098 -0.000009857 26 6 0.000003782 0.000018547 -0.000017590 27 6 0.000012913 0.000029024 0.000019132 28 1 -0.000008745 0.000002802 0.000005120 29 1 0.000003384 0.000006914 -0.000001067 30 1 0.000000355 -0.000001938 0.000005429 31 1 -0.000007140 0.000011574 -0.000005747 32 1 -0.000027128 -0.000009445 -0.000027026 33 1 0.000011253 -0.000042436 -0.000040603 34 1 0.000025358 -0.000030023 -0.000006313 35 1 0.000022019 0.000030245 0.000023376 36 6 0.000133119 -0.000154008 -0.000130807 37 6 -0.000004737 0.000040518 -0.000036617 38 6 0.000024290 -0.000006389 0.000041886 39 6 0.000013738 0.000015295 0.000042745 40 6 -0.000023448 -0.000015092 0.000000150 41 6 -0.000001441 0.000032050 0.000081573 42 1 -0.000013165 0.000000617 0.000020900 43 1 -0.000004159 -0.000002398 0.000006598 44 1 0.000002642 -0.000006658 -0.000006673 45 1 0.000001978 -0.000001364 -0.000002543 46 1 -0.000002015 -0.000007150 0.000036818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540364 RMS 0.000106255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615018 RMS 0.000083829 Search for a saddle point. Step number 73 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 54 55 68 71 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02076 -0.00124 0.00246 0.00365 0.00705 Eigenvalues --- 0.00878 0.01198 0.01428 0.01490 0.01550 Eigenvalues --- 0.01721 0.01768 0.01927 0.01969 0.02009 Eigenvalues --- 0.02106 0.02124 0.02137 0.02140 0.02148 Eigenvalues --- 0.02152 0.02154 0.02156 0.02157 0.02167 Eigenvalues --- 0.02178 0.02238 0.02245 0.02298 0.02331 Eigenvalues --- 0.02452 0.02563 0.02824 0.03413 0.04396 Eigenvalues --- 0.04820 0.05170 0.05674 0.06430 0.06757 Eigenvalues --- 0.07256 0.07923 0.08218 0.09479 0.10167 Eigenvalues --- 0.10183 0.10635 0.10644 0.13786 0.15608 Eigenvalues --- 0.15966 0.15994 0.15995 0.15999 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16011 Eigenvalues --- 0.16013 0.16026 0.16027 0.16041 0.16064 Eigenvalues --- 0.16122 0.16202 0.18132 0.20414 0.21300 Eigenvalues --- 0.22001 0.22010 0.22037 0.22046 0.23543 Eigenvalues --- 0.23834 0.24703 0.24942 0.25087 0.25170 Eigenvalues --- 0.25567 0.26542 0.28490 0.29517 0.31615 Eigenvalues --- 0.32086 0.32625 0.34401 0.34429 0.34443 Eigenvalues --- 0.34453 0.34465 0.34469 0.34755 0.34762 Eigenvalues --- 0.34778 0.34782 0.34890 0.35149 0.35154 Eigenvalues --- 0.35175 0.35178 0.35183 0.35187 0.35194 Eigenvalues --- 0.35262 0.35472 0.36085 0.36122 0.37844 Eigenvalues --- 0.39165 0.39980 0.40591 0.41618 0.41751 Eigenvalues --- 0.42030 0.42193 0.45086 0.45343 0.45731 Eigenvalues --- 0.45936 0.46394 0.46415 0.46470 0.46726 Eigenvalues --- 0.47484 0.54856 0.55301 0.62227 0.65066 Eigenvalues --- 0.96877 0.97804 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D13 D6 1 -0.74156 -0.26590 -0.21704 0.18687 -0.17916 D14 A24 D25 D28 A23 1 0.17636 -0.17439 0.12107 0.11550 0.10315 RFO step: Lambda0=3.568937975D-07 Lambda=-1.25062767D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06363423 RMS(Int)= 0.02363421 Iteration 2 RMS(Cart)= 0.02432669 RMS(Int)= 0.00167324 Iteration 3 RMS(Cart)= 0.00252033 RMS(Int)= 0.00123548 Iteration 4 RMS(Cart)= 0.00010865 RMS(Int)= 0.00123539 Iteration 5 RMS(Cart)= 0.00000064 RMS(Int)= 0.00123539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69000 -0.00027 0.00000 -0.00225 -0.00303 2.68697 R2 3.54079 -0.00002 0.00000 -0.00642 -0.00588 3.53492 R3 2.05766 -0.00004 0.00000 -0.00065 -0.00065 2.05701 R4 2.85810 -0.00007 0.00000 -0.00343 -0.00343 2.85467 R5 2.67595 -0.00008 0.00000 0.00368 0.00277 2.67872 R6 2.05845 -0.00000 0.00000 -0.00018 -0.00018 2.05827 R7 2.60014 -0.00006 0.00000 -0.00655 -0.00683 2.59331 R8 2.06220 0.00001 0.00000 0.00040 0.00040 2.06260 R9 6.43213 0.00001 0.00000 0.18395 0.18417 6.61630 R10 2.06130 -0.00002 0.00000 -0.00059 -0.00059 2.06071 R11 2.74705 0.00024 0.00000 0.00454 0.00454 2.75159 R12 2.39091 -0.00014 0.00000 0.00016 0.00096 2.39186 R13 2.67125 -0.00015 0.00000 -0.00284 -0.00284 2.66841 R14 2.81402 0.00010 0.00000 0.00352 0.00352 2.81755 R15 2.29747 0.00004 0.00000 0.00056 0.00056 2.29803 R16 2.54378 0.00034 0.00000 0.00283 0.00283 2.54661 R17 2.71607 0.00045 0.00000 0.00845 0.00845 2.72452 R18 2.06009 0.00005 0.00000 0.00104 0.00104 2.06113 R19 2.06609 -0.00004 0.00000 -0.00089 -0.00089 2.06520 R20 2.06604 -0.00004 0.00000 -0.00067 -0.00067 2.06537 R21 2.32066 0.00002 0.00000 0.00056 0.00056 2.32123 R22 2.57952 0.00001 0.00000 0.00234 0.00234 2.58186 R23 2.70628 0.00009 0.00000 0.00063 0.00063 2.70691 R24 2.06177 0.00000 0.00000 0.00010 0.00010 2.06187 R25 2.06639 -0.00002 0.00000 0.00005 0.00005 2.06644 R26 2.06939 -0.00001 0.00000 -0.00026 -0.00026 2.06913 R27 2.66449 0.00005 0.00000 0.00023 0.00023 2.66471 R28 2.66531 0.00003 0.00000 0.00087 0.00087 2.66617 R29 2.62707 0.00002 0.00000 0.00051 0.00051 2.62758 R30 2.05025 0.00003 0.00000 -0.00027 -0.00027 2.04998 R31 2.64145 -0.00000 0.00000 -0.00016 -0.00016 2.64129 R32 2.05252 0.00001 0.00000 0.00003 0.00003 2.05254 R33 2.64129 -0.00000 0.00000 -0.00009 -0.00009 2.64120 R34 2.05361 -0.00000 0.00000 -0.00007 -0.00007 2.05355 R35 2.62863 0.00003 0.00000 0.00028 0.00028 2.62892 R36 2.05318 0.00001 0.00000 0.00011 0.00011 2.05329 R37 2.05286 -0.00001 0.00000 0.00022 0.00022 2.05308 R38 2.64639 -0.00001 0.00000 0.00094 0.00094 2.64733 R39 2.65809 -0.00001 0.00000 -0.00072 -0.00072 2.65737 R40 2.63784 -0.00003 0.00000 -0.00122 -0.00122 2.63663 R41 2.04706 0.00001 0.00000 0.00090 0.00090 2.04796 R42 2.63530 0.00001 0.00000 0.00078 0.00078 2.63608 R43 2.05318 0.00000 0.00000 -0.00004 -0.00004 2.05314 R44 2.63745 0.00003 0.00000 0.00040 0.00040 2.63786 R45 2.05408 -0.00000 0.00000 -0.00003 -0.00003 2.05405 R46 2.63390 -0.00002 0.00000 0.00010 0.00010 2.63400 R47 2.05432 -0.00000 0.00000 -0.00004 -0.00004 2.05429 R48 2.05565 0.00002 0.00000 0.00053 0.00053 2.05618 A1 1.71433 0.00023 0.00000 0.00000 0.00001 1.71435 A2 1.89605 -0.00007 0.00000 -0.00602 -0.00656 1.88949 A3 2.27573 -0.00012 0.00000 0.00751 0.00817 2.28390 A4 1.71662 -0.00004 0.00000 -0.00125 -0.00071 1.71591 A5 1.87922 -0.00012 0.00000 -0.00355 -0.00422 1.87500 A6 1.89310 0.00014 0.00000 0.00098 0.00098 1.89408 A7 2.29192 -0.00006 0.00000 0.00681 0.00772 2.29964 A8 1.95421 0.00002 0.00000 -0.00460 -0.00497 1.94924 A9 1.97386 0.00004 0.00000 0.00011 -0.00056 1.97330 A10 2.31472 -0.00022 0.00000 -0.00245 0.00039 2.31511 A11 1.96673 0.00009 0.00000 0.00176 0.00023 1.96696 A12 1.98995 0.00013 0.00000 0.00333 0.00185 1.99179 A13 1.22110 0.00013 0.00000 -0.02899 -0.02911 1.19199 A14 2.00184 -0.00006 0.00000 -0.00208 -0.00319 1.99865 A15 2.28602 -0.00002 0.00000 0.00439 0.00550 2.29152 A16 1.79412 0.00006 0.00000 0.01909 0.01947 1.81359 A17 1.84775 -0.00021 0.00000 -0.00201 -0.00221 1.84554 A18 1.98565 0.00008 0.00000 -0.00006 -0.00018 1.98547 A19 1.68601 -0.00003 0.00000 -0.02960 -0.02919 1.65682 A20 1.32570 0.00001 0.00000 -0.02854 -0.02990 1.29579 A21 2.99083 -0.00001 0.00000 -0.03859 -0.04247 2.94836 A22 2.12957 -0.00016 0.00000 0.00170 0.00113 2.13070 A23 1.85451 0.00012 0.00000 0.00336 0.00358 1.85809 A24 2.29548 0.00004 0.00000 -0.00628 -0.00598 2.28950 A25 2.19039 0.00003 0.00000 -0.00397 -0.00397 2.18643 A26 1.93662 0.00011 0.00000 0.00769 0.00769 1.94431 A27 2.15598 -0.00014 0.00000 -0.00372 -0.00372 2.15227 A28 2.00489 0.00062 0.00000 0.01692 0.01692 2.02181 A29 1.83561 0.00022 0.00000 0.01046 0.01045 1.84606 A30 1.93056 0.00004 0.00000 0.00138 0.00137 1.93193 A31 1.93040 0.00004 0.00000 0.00128 0.00127 1.93168 A32 1.93177 -0.00011 0.00000 -0.00403 -0.00405 1.92772 A33 1.93167 -0.00010 0.00000 -0.00433 -0.00435 1.92732 A34 1.90345 -0.00008 0.00000 -0.00434 -0.00435 1.89910 A35 2.17897 -0.00010 0.00000 0.00159 0.00159 2.18056 A36 1.95141 -0.00003 0.00000 -0.00413 -0.00413 1.94728 A37 2.15210 0.00013 0.00000 0.00236 0.00235 2.15445 A38 2.00256 0.00012 0.00000 0.00140 0.00140 2.00396 A39 1.83967 -0.00002 0.00000 -0.00117 -0.00117 1.83850 A40 1.93807 0.00002 0.00000 0.00135 0.00135 1.93943 A41 1.93861 0.00002 0.00000 0.00163 0.00163 1.94024 A42 1.92858 0.00000 0.00000 -0.00076 -0.00076 1.92782 A43 1.92263 -0.00001 0.00000 0.00009 0.00009 1.92272 A44 1.89624 -0.00001 0.00000 -0.00112 -0.00112 1.89512 A45 2.12327 -0.00003 0.00000 0.00204 0.00204 2.12531 A46 2.08595 0.00007 0.00000 -0.00120 -0.00120 2.08475 A47 2.06899 -0.00004 0.00000 -0.00091 -0.00092 2.06807 A48 2.10467 0.00002 0.00000 0.00017 0.00017 2.10484 A49 2.07940 -0.00001 0.00000 -0.00065 -0.00065 2.07875 A50 2.09865 -0.00001 0.00000 0.00037 0.00037 2.09902 A51 2.09771 -0.00000 0.00000 0.00024 0.00024 2.09794 A52 2.08915 0.00000 0.00000 0.00039 0.00039 2.08954 A53 2.09633 -0.00000 0.00000 -0.00063 -0.00063 2.09570 A54 2.09321 0.00000 0.00000 0.00006 0.00006 2.09328 A55 2.09492 -0.00000 0.00000 0.00006 0.00006 2.09498 A56 2.09501 -0.00000 0.00000 -0.00014 -0.00015 2.09486 A57 2.09521 0.00000 0.00000 -0.00040 -0.00040 2.09481 A58 2.09712 -0.00001 0.00000 -0.00029 -0.00029 2.09683 A59 2.09081 0.00000 0.00000 0.00068 0.00068 2.09149 A60 2.10618 0.00001 0.00000 0.00072 0.00072 2.10690 A61 2.08142 -0.00001 0.00000 -0.00142 -0.00142 2.08000 A62 2.09507 -0.00000 0.00000 0.00063 0.00063 2.09570 A63 2.21002 0.00000 0.00000 -0.00388 -0.00388 2.20614 A64 2.00895 -0.00002 0.00000 0.00270 0.00270 2.01165 A65 2.06218 0.00002 0.00000 0.00122 0.00122 2.06339 A66 2.10312 0.00001 0.00000 0.00003 0.00003 2.10315 A67 2.11113 -0.00002 0.00000 -0.00138 -0.00138 2.10974 A68 2.06885 0.00002 0.00000 0.00134 0.00134 2.07019 A69 2.10858 -0.00002 0.00000 -0.00117 -0.00117 2.10740 A70 2.07703 0.00001 0.00000 0.00071 0.00071 2.07774 A71 2.09758 0.00001 0.00000 0.00046 0.00046 2.09804 A72 2.08198 0.00001 0.00000 0.00116 0.00116 2.08314 A73 2.10111 -0.00001 0.00000 -0.00083 -0.00083 2.10028 A74 2.10004 -0.00000 0.00000 -0.00035 -0.00035 2.09969 A75 2.09278 -0.00000 0.00000 -0.00024 -0.00024 2.09254 A76 2.10118 0.00001 0.00000 0.00041 0.00041 2.10159 A77 2.08907 -0.00000 0.00000 -0.00015 -0.00015 2.08892 A78 2.11740 -0.00002 0.00000 -0.00101 -0.00101 2.11639 A79 2.08133 0.00001 0.00000 0.00047 0.00047 2.08180 A80 2.08446 0.00001 0.00000 0.00053 0.00053 2.08499 D1 1.21557 0.00005 0.00000 0.03319 0.03200 1.24757 D2 -1.51752 0.00004 0.00000 0.02654 0.02590 -1.49162 D3 2.99148 0.00008 0.00000 0.03054 0.02982 3.02130 D4 0.25840 0.00006 0.00000 0.02389 0.02372 0.28212 D5 -0.90871 0.00007 0.00000 0.03324 0.03256 -0.87614 D6 2.64139 0.00005 0.00000 0.02659 0.02646 2.66785 D7 -1.18675 -0.00011 0.00000 -0.03361 -0.03473 -1.22148 D8 1.87316 -0.00012 0.00000 -0.04762 -0.04821 1.82495 D9 -3.11252 -0.00008 0.00000 -0.02714 -0.02781 -3.14033 D10 -0.05261 -0.00009 0.00000 -0.04115 -0.04130 -0.09390 D11 1.20704 -0.00018 0.00000 -0.02666 -0.02737 1.17968 D12 -2.01623 -0.00019 0.00000 -0.04067 -0.04085 -2.05708 D13 1.48337 0.00005 0.00000 -0.05324 -0.05327 1.43010 D14 -1.72857 0.00013 0.00000 -0.05252 -0.05256 -1.78113 D15 -0.57462 -0.00007 0.00000 -0.05532 -0.05514 -0.62976 D16 2.49662 0.00002 0.00000 -0.05460 -0.05442 2.44220 D17 -2.41588 -0.00003 0.00000 -0.05277 -0.05291 -2.46879 D18 0.65536 0.00005 0.00000 -0.05205 -0.05219 0.60317 D19 0.43518 0.00002 0.00000 0.02576 0.02556 0.46074 D20 -2.52836 0.00001 0.00000 0.00549 0.00586 -2.52249 D21 -3.11847 0.00003 0.00000 0.03164 0.03097 -3.08750 D22 0.20118 0.00003 0.00000 0.01137 0.01127 0.21246 D23 -1.08321 0.00008 0.00000 -0.01327 -0.01183 -1.09505 D24 -2.74590 -0.00006 0.00000 -0.02343 -0.02301 -2.76891 D25 0.55635 -0.00010 0.00000 -0.04187 -0.04157 0.51479 D26 1.87851 0.00008 0.00000 0.00708 0.00795 1.88646 D27 0.21582 -0.00006 0.00000 -0.00308 -0.00323 0.21259 D28 -2.76511 -0.00010 0.00000 -0.02152 -0.02178 -2.78689 D29 0.62925 0.00008 0.00000 0.00279 -0.00185 0.62739 D30 -2.59020 0.00008 0.00000 0.02580 0.03497 -2.55523 D31 2.58254 0.00001 0.00000 -0.00804 -0.01449 2.56805 D32 -0.63691 0.00001 0.00000 0.01497 0.02233 -0.61458 D33 -1.61288 0.00004 0.00000 -0.00026 -0.00665 -1.61952 D34 1.45086 0.00004 0.00000 0.02276 0.03018 1.48103 D35 0.49595 -0.00004 0.00000 0.02713 0.02728 0.52322 D36 -2.75420 -0.00002 0.00000 0.02624 0.02639 -2.72781 D37 1.83991 -0.00005 0.00000 -0.01263 -0.01287 1.82704 D38 -1.41023 -0.00003 0.00000 -0.01352 -0.01376 -1.42399 D39 -2.48616 -0.00006 0.00000 0.00897 0.00906 -2.47710 D40 0.54688 -0.00004 0.00000 0.00809 0.00817 0.55505 D41 0.38319 -0.00007 0.00000 0.02083 0.02344 0.40663 D42 -2.65360 -0.00007 0.00000 0.03815 0.04000 -2.61360 D43 -0.14316 -0.00001 0.00000 0.34397 0.34272 0.19956 D44 3.10324 -0.00001 0.00000 0.36128 0.35928 -2.82067 D45 -1.64320 0.00003 0.00000 -0.01585 -0.01657 -1.65977 D46 1.53772 -0.00001 0.00000 -0.01100 -0.01172 1.52601 D47 -1.10287 -0.00004 0.00000 -0.34315 -0.34243 -1.44530 D48 2.07806 -0.00007 0.00000 -0.33829 -0.33758 1.74048 D49 -0.36455 0.00004 0.00000 -0.00418 -0.00450 -0.36904 D50 2.79729 0.00005 0.00000 -0.00470 -0.00501 2.79228 D51 2.68451 0.00003 0.00000 -0.01945 -0.01914 2.66538 D52 -0.43683 0.00003 0.00000 -0.01997 -0.01966 -0.45649 D53 3.11927 0.00000 0.00000 -0.00071 -0.00071 3.11856 D54 -0.00255 0.00001 0.00000 -0.00121 -0.00121 -0.00376 D55 3.13141 -0.00000 0.00000 0.00239 0.00239 3.13379 D56 -1.06548 0.00002 0.00000 0.00444 0.00445 -1.06103 D57 1.04531 -0.00003 0.00000 0.00074 0.00074 1.04605 D58 3.09492 0.00000 0.00000 -0.00668 -0.00668 3.08824 D59 -0.00805 -0.00002 0.00000 -0.00190 -0.00190 -0.00995 D60 -3.07317 0.00001 0.00000 0.00740 0.00740 -3.06577 D61 -0.98429 0.00001 0.00000 0.00651 0.00651 -0.97777 D62 1.12797 0.00003 0.00000 0.00713 0.00713 1.13510 D63 3.04159 0.00003 0.00000 0.00107 0.00107 3.04266 D64 -0.06765 0.00001 0.00000 0.00476 0.00476 -0.06288 D65 0.00753 -0.00000 0.00000 0.00197 0.00197 0.00950 D66 -3.10171 -0.00002 0.00000 0.00566 0.00566 -3.09605 D67 -3.06408 -0.00002 0.00000 -0.00401 -0.00401 -3.06809 D68 0.11179 -0.00002 0.00000 -0.00148 -0.00149 0.11030 D69 -0.02766 0.00000 0.00000 -0.00469 -0.00469 -0.03235 D70 -3.13498 0.00000 0.00000 -0.00216 -0.00216 -3.13714 D71 0.01139 0.00000 0.00000 0.00186 0.00186 0.01325 D72 -3.13100 -0.00001 0.00000 0.00210 0.00210 -3.12890 D73 3.12026 0.00002 0.00000 -0.00189 -0.00189 3.11837 D74 -0.02213 0.00001 0.00000 -0.00165 -0.00165 -0.02378 D75 -0.01055 0.00000 0.00000 -0.00307 -0.00307 -0.01362 D76 3.14092 -0.00000 0.00000 -0.00072 -0.00072 3.14020 D77 3.13184 0.00001 0.00000 -0.00331 -0.00331 3.12853 D78 0.00013 0.00001 0.00000 -0.00096 -0.00097 -0.00083 D79 -0.00950 -0.00000 0.00000 0.00038 0.00038 -0.00912 D80 3.14117 -0.00000 0.00000 0.00243 0.00243 -3.13958 D81 3.12221 -0.00000 0.00000 -0.00197 -0.00197 3.12024 D82 -0.01030 -0.00000 0.00000 0.00008 0.00008 -0.01022 D83 0.02883 0.00000 0.00000 0.00355 0.00355 0.03238 D84 3.13588 -0.00000 0.00000 0.00096 0.00096 3.13684 D85 -3.12181 0.00000 0.00000 0.00150 0.00150 -3.12031 D86 -0.01476 -0.00000 0.00000 -0.00109 -0.00109 -0.01585 D87 3.08388 0.00008 0.00000 0.00447 0.00447 3.08835 D88 -0.04389 0.00004 0.00000 0.00611 0.00611 -0.03778 D89 0.01455 -0.00000 0.00000 0.00369 0.00369 0.01824 D90 -3.11322 -0.00004 0.00000 0.00533 0.00533 -3.10789 D91 -3.10635 -0.00006 0.00000 -0.00187 -0.00187 -3.10822 D92 0.03666 -0.00004 0.00000 0.00043 0.00043 0.03709 D93 -0.02878 0.00001 0.00000 -0.00144 -0.00144 -0.03022 D94 3.11423 0.00003 0.00000 0.00086 0.00086 3.11509 D95 0.00335 -0.00000 0.00000 -0.00264 -0.00264 0.00071 D96 -3.13818 -0.00001 0.00000 -0.00149 -0.00149 -3.13967 D97 3.13144 0.00003 0.00000 -0.00425 -0.00425 3.12719 D98 -0.01008 0.00003 0.00000 -0.00311 -0.00311 -0.01319 D99 -0.00763 0.00000 0.00000 -0.00075 -0.00075 -0.00838 D100 -3.13853 0.00000 0.00000 0.00165 0.00165 -3.13689 D101 3.13389 0.00001 0.00000 -0.00191 -0.00191 3.13198 D102 0.00299 0.00001 0.00000 0.00049 0.00049 0.00348 D103 -0.00635 0.00001 0.00000 0.00299 0.00299 -0.00336 D104 -3.12913 -0.00001 0.00000 0.00141 0.00141 -3.12772 D105 3.12456 0.00000 0.00000 0.00059 0.00059 3.12515 D106 0.00177 -0.00001 0.00000 -0.00099 -0.00099 0.00079 D107 0.02495 -0.00001 0.00000 -0.00191 -0.00191 0.02304 D108 -3.11806 -0.00003 0.00000 -0.00422 -0.00422 -3.12227 D109 -3.13531 0.00000 0.00000 -0.00034 -0.00034 -3.13566 D110 0.00486 -0.00002 0.00000 -0.00265 -0.00265 0.00221 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.228565 0.001800 NO RMS Displacement 0.056540 0.001200 NO Predicted change in Energy=-4.365967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427630 -0.218157 -0.349625 2 6 0 0.334948 -0.682295 0.991171 3 6 0 1.284562 -0.726569 2.042661 4 6 0 2.399229 0.023997 2.320931 5 6 0 2.725072 -1.705046 -0.706046 6 6 0 1.507922 -1.584487 -1.031712 7 6 0 0.616020 -2.464816 -1.839522 8 8 0 -0.592721 -2.534034 -1.725658 9 8 0 1.320978 -3.209616 -2.713797 10 6 0 0.552970 -4.120167 -3.526028 11 1 0 1.275018 -4.625080 -4.168946 12 1 0 0.026132 -4.845139 -2.900571 13 1 0 -0.179253 -3.576408 -4.128278 14 6 0 4.022601 -1.655463 -0.151177 15 8 0 4.871427 -0.809758 -0.421540 16 8 0 4.248027 -2.705166 0.693793 17 6 0 5.569505 -2.761279 1.243721 18 1 0 5.602638 -3.686256 1.821481 19 1 0 6.324908 -2.777174 0.453228 20 1 0 5.763655 -1.902523 1.894661 21 1 0 3.119414 -0.462479 2.979583 22 6 0 2.723125 1.411380 2.020224 23 6 0 1.724454 2.401666 1.918305 24 6 0 2.067808 3.738091 1.746703 25 6 0 3.411327 4.113010 1.657317 26 6 0 4.413890 3.144301 1.756946 27 6 0 4.075056 1.809762 1.955771 28 1 0 4.853536 1.055457 2.028910 29 1 0 5.459424 3.432315 1.689794 30 1 0 3.676512 5.158111 1.521913 31 1 0 1.287236 4.490574 1.681758 32 1 0 0.682992 2.112089 2.009391 33 1 0 1.171164 -1.608438 2.675736 34 1 0 -0.468821 -1.407451 1.111351 35 1 0 -0.496135 -0.476037 -0.864439 36 6 0 0.941149 1.087211 -0.910253 37 6 0 2.280582 1.418114 -1.153065 38 6 0 2.613461 2.641636 -1.735207 39 6 0 1.621762 3.558007 -2.085475 40 6 0 0.282438 3.237347 -1.857647 41 6 0 -0.050813 2.009213 -1.288910 42 1 0 -1.097925 1.759054 -1.131102 43 1 0 -0.505033 3.933249 -2.135781 44 1 0 1.888302 4.507443 -2.542641 45 1 0 3.659713 2.873174 -1.914566 46 1 0 3.077785 0.726405 -0.907126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421882 0.000000 3 C 2.591495 1.417518 0.000000 4 C 3.328320 2.555066 1.372321 0.000000 5 C 2.759731 3.104715 3.253902 3.501193 0.000000 6 C 1.870597 2.506367 3.199637 3.823855 1.265719 7 C 2.702361 3.356964 4.305786 5.165597 2.511995 8 O 2.880602 3.416236 4.581631 5.645367 3.568554 9 O 3.916147 4.591993 5.365701 6.080080 2.875113 10 C 5.032983 5.680808 6.562166 7.400655 4.301527 11 H 5.892898 6.561714 7.333658 8.062026 4.756146 12 H 5.298819 5.707040 6.556051 7.523574 4.686193 13 H 5.091597 5.903308 6.953044 7.823284 4.863000 14 C 3.876731 3.981306 3.629411 3.401065 1.412062 15 O 4.483581 4.753067 4.352564 3.785243 2.342931 16 O 4.676470 4.415046 3.810042 3.676135 2.297648 17 C 5.953579 5.637955 4.810311 4.355318 3.606663 18 H 6.597130 6.120601 5.239699 4.927196 4.312073 19 H 6.478505 6.368479 5.668895 5.171637 3.930928 20 H 6.028854 5.637030 4.633255 3.900327 4.004456 21 H 4.288243 3.428608 2.077077 1.090481 3.909391 22 C 3.679793 3.338535 2.576974 1.456079 4.140612 23 C 3.699830 3.507295 3.161459 2.504145 4.975293 24 C 4.768299 4.807644 4.542494 3.772807 6.006305 25 C 5.629323 5.736097 5.300297 4.264359 6.317136 26 C 5.624415 5.645088 4.985776 3.756759 5.695138 27 C 4.767707 4.596651 3.771920 2.476024 4.611030 28 H 5.183452 4.951194 3.989158 2.678211 4.430657 29 H 6.542487 6.608959 5.903415 4.623825 6.293584 30 H 6.554552 6.749672 6.373544 5.350609 7.278184 31 H 5.199768 5.304935 5.229612 4.647083 6.793724 32 H 3.325690 2.994409 2.901891 2.720781 5.110205 33 H 3.411530 2.096367 1.091483 2.073372 3.722957 34 H 2.086263 1.089192 2.098878 3.426052 3.686793 35 H 1.088520 2.043657 3.418315 4.333561 3.451337 36 C 1.510626 2.667217 3.482446 3.700943 3.319756 37 C 2.599294 3.577004 3.975473 3.745169 3.186145 38 C 3.856956 4.865519 5.232883 4.832203 4.468251 39 C 4.324181 5.394608 5.959261 5.701762 5.551562 40 C 3.773025 4.845835 5.650600 5.680400 5.632042 41 C 2.464212 3.548492 4.512991 4.793197 4.673434 42 H 2.616751 3.537987 4.682663 5.211241 5.176482 43 H 4.614584 5.637964 6.509680 6.601460 6.653426 44 H 5.410561 6.467929 6.984581 6.634505 6.532096 45 H 4.738326 5.669103 5.853131 5.257953 4.826403 46 H 2.868158 3.620929 3.745401 3.372562 2.465115 6 7 8 9 10 6 C 0.000000 7 C 1.490981 0.000000 8 O 2.407468 1.216063 0.000000 9 O 2.346360 1.347610 2.257227 0.000000 10 C 3.682827 2.363994 2.658901 1.441755 0.000000 11 H 4.375121 3.244570 3.718948 2.030543 1.090704 12 H 4.039825 2.672028 2.665447 2.094385 1.092858 13 H 4.050065 2.665802 2.651430 2.094274 1.092945 14 C 2.665330 3.887204 4.955004 4.034995 5.431641 15 O 3.505094 4.781044 5.876289 4.859985 6.264641 16 O 3.426582 4.434741 5.414413 4.520372 5.784684 17 C 4.801967 5.842199 6.844112 5.823481 7.054268 18 H 5.415241 6.305650 7.231340 6.255282 7.367719 19 H 5.179855 6.160006 7.256738 5.937708 7.138163 20 H 5.174560 6.384234 7.342277 6.533281 7.839200 21 H 4.466127 5.787928 6.341181 6.572345 7.892293 22 C 4.445925 5.861947 6.371245 6.762439 8.128253 23 C 4.963759 6.247603 6.558117 7.287363 8.575981 24 C 6.030165 7.310591 7.646911 8.290021 9.583769 25 C 6.581436 7.956721 8.465230 8.780493 10.140142 26 C 6.211497 7.669458 8.332957 8.362172 9.776963 27 C 5.199630 6.681406 7.362718 7.388096 8.810179 28 H 5.246889 6.731540 7.526150 7.291302 8.725783 29 H 6.941849 8.407781 9.159208 8.979621 10.407596 30 H 7.529038 8.875521 9.377748 9.669987 11.014747 31 H 6.657176 7.824793 8.030557 8.866509 10.089848 32 H 4.857313 5.980524 6.096268 7.143954 8.336592 33 H 3.722787 4.629159 4.831178 5.624347 6.719584 34 H 2.920886 3.317009 3.055022 4.591616 5.468836 35 H 2.296277 2.478491 2.233020 3.767557 4.632964 36 C 2.733854 3.685939 4.016349 4.675443 5.840355 37 C 3.102796 4.280085 4.919675 4.977209 6.268026 38 C 4.424617 5.484205 6.088288 6.071681 7.292094 39 C 5.250583 6.111170 6.492023 6.803380 7.884913 40 C 5.043220 5.711941 5.838850 6.585962 7.549152 41 C 3.925620 4.556838 4.596250 5.581066 6.552752 42 H 4.240234 4.613084 4.363409 5.748365 6.559449 43 H 5.976317 6.502289 6.480867 7.395197 8.240732 44 H 6.288021 7.122181 7.510348 7.739777 8.785545 45 H 5.027960 6.145228 6.881626 6.565728 7.820196 46 H 2.796465 4.136851 4.977255 4.673617 6.059917 11 12 13 14 15 11 H 0.000000 12 H 1.793577 0.000000 13 H 1.793397 1.777393 0.000000 14 C 5.701781 5.805598 6.096141 0.000000 15 O 6.444679 6.775455 6.848622 1.228340 0.000000 16 O 6.014240 5.943344 6.603956 1.366261 2.285863 17 C 7.156349 7.228182 7.910184 2.358280 2.658729 18 H 7.449490 7.398528 8.297106 3.242224 3.720222 19 H 7.090884 7.429605 7.995816 2.631380 2.597797 20 H 8.020443 8.035697 8.625303 2.697733 2.712009 21 H 8.475288 7.959417 8.432048 3.469959 3.841587 22 C 8.765939 8.404287 8.432432 3.976071 3.938384 23 C 9.307619 8.866908 8.713360 5.101424 5.068685 24 C 10.274533 9.971832 9.647101 6.042647 5.765803 25 C 10.717433 10.605769 10.270955 6.076149 5.539601 26 C 10.263137 10.236017 10.044937 5.179939 4.537590 27 C 9.314481 9.179627 9.172002 4.055831 3.625975 28 H 9.137161 9.078582 9.202940 3.576635 3.079618 29 H 10.805355 10.913678 10.712928 5.598135 4.774793 30 H 11.569955 11.530336 11.094295 7.024514 6.389076 31 H 10.831714 10.475861 10.049045 6.972491 6.735266 32 H 9.160337 8.540621 8.412695 5.478638 5.655935 33 H 7.480680 6.548476 7.210487 4.015512 4.891110 34 H 6.424613 5.306430 5.678198 4.672082 5.587955 35 H 5.592075 4.848469 4.512799 4.724274 5.396134 36 C 6.584893 6.323876 5.775840 4.194497 4.391403 37 C 6.828388 6.882199 6.312521 3.672231 3.494427 38 C 7.779439 8.006507 7.224272 4.791647 4.328539 39 C 8.451271 8.592047 7.636528 6.056880 5.692659 40 C 8.255003 8.153525 7.196956 6.390653 6.284926 41 C 7.352978 7.041699 6.267190 5.596158 5.738238 42 H 7.457649 6.928917 6.188229 6.232091 6.537235 43 H 8.974816 8.827635 7.776318 7.461355 7.371639 44 H 9.296448 9.542881 8.493389 6.946635 6.455287 45 H 8.184913 8.587635 7.825297 4.873375 4.154680 46 H 6.521336 6.657966 6.284768 2.671597 2.410963 16 17 18 19 20 16 O 0.000000 17 C 1.432436 0.000000 18 H 2.017223 1.091094 0.000000 19 H 2.092006 1.093511 1.794497 0.000000 20 H 2.093669 1.094934 1.792480 1.777006 0.000000 21 H 3.395328 3.781620 4.230879 4.692065 3.200437 22 C 4.585924 5.110374 5.858070 5.742151 4.499171 23 C 5.826456 6.472673 7.218898 7.080326 5.902690 24 C 6.883134 7.399776 8.223231 7.889528 6.745198 25 C 6.936568 7.216969 8.102922 7.577165 6.463468 26 C 5.947611 6.039431 6.933526 6.357321 5.226018 27 C 4.691171 4.861565 5.705940 5.325359 4.078745 28 H 4.036269 3.961894 4.804999 4.397359 3.097738 29 H 6.334680 6.210612 7.121229 6.390298 5.347431 30 H 7.927392 8.147243 9.056629 8.433555 7.372087 31 H 7.843535 8.433213 9.246770 8.927911 7.807391 32 H 6.135651 6.943628 7.606512 7.626122 6.476373 33 H 3.820732 4.767086 4.968404 5.732936 4.667712 34 H 4.909896 6.189649 6.523791 6.961610 6.300986 35 H 5.468472 6.816059 7.396939 7.318341 6.988024 36 C 5.281150 6.393134 7.209566 6.765901 6.329505 37 C 4.927795 5.833432 6.777800 6.044600 5.696233 38 C 6.095912 6.841323 7.850314 6.922975 6.614306 39 C 7.338184 8.160980 9.142812 8.288493 7.925538 40 C 7.586120 8.576426 9.475062 8.833236 8.398918 41 C 6.681056 7.794856 8.606649 8.160537 7.697067 42 H 7.199911 8.398084 9.125058 8.842280 8.345278 43 H 8.640985 9.650790 10.536623 9.918711 9.465577 44 H 8.250124 8.984548 9.998927 9.040152 8.706071 45 H 6.186076 6.735662 7.794814 6.681029 6.460965 46 H 3.963344 4.795702 5.769901 4.966834 4.687769 21 22 23 24 25 21 H 0.000000 22 C 2.142140 0.000000 23 C 3.357909 1.410106 0.000000 24 C 4.502294 2.432660 1.390456 0.000000 25 C 4.771656 2.811428 2.417096 1.397712 0.000000 26 C 4.022359 2.435367 2.794747 2.420082 1.397661 27 C 2.669180 1.410878 2.424270 2.791273 2.415484 28 H 2.493008 2.159956 3.408177 3.877686 3.400982 29 H 4.723200 3.417702 3.881296 3.405848 2.158495 30 H 5.833198 3.898109 3.400830 2.157526 1.086689 31 H 5.438194 3.414348 2.147242 1.086159 2.157526 32 H 3.675027 2.157140 1.084801 2.151883 3.401684 33 H 2.280619 3.457974 4.118345 5.500222 6.228200 34 H 4.154358 4.354352 4.468893 5.771893 6.769720 35 H 5.277204 4.716701 4.577757 5.581285 6.533519 36 C 4.719874 3.445029 3.215914 3.918665 4.674362 37 C 4.617256 3.204006 3.272609 3.719707 4.054540 38 C 5.667518 3.953330 3.767767 3.691022 3.782955 39 C 6.637927 4.762118 4.168684 3.862250 4.185578 40 C 6.718329 4.932443 4.127419 4.053348 4.786618 41 C 5.863414 4.359186 3.686708 4.085647 5.009254 42 H 6.294354 4.965094 4.204480 4.713831 5.800840 43 H 7.656761 5.835512 4.873599 4.661682 5.455069 44 H 7.530652 5.576940 4.935704 4.361490 4.484956 45 H 5.947370 4.300769 4.319543 4.084989 3.789095 46 H 4.064688 3.027269 3.552615 4.139217 4.261070 26 27 28 29 30 26 C 0.000000 27 C 1.391163 0.000000 28 H 2.151865 1.086443 0.000000 29 H 1.086555 2.149394 2.476197 0.000000 30 H 2.157406 3.399781 4.298163 2.487033 0.000000 31 H 3.405007 3.877341 4.963773 4.304316 2.485920 32 H 3.879277 3.405932 4.302358 4.965827 4.298493 33 H 5.826489 4.542579 4.590706 6.691072 7.307138 34 H 6.706422 5.631191 5.935934 7.674765 7.775535 35 H 6.639794 5.837315 6.271836 7.567563 7.406030 36 C 4.837924 4.307847 4.893513 5.716167 5.474474 37 C 3.999861 3.610870 4.108111 4.716343 4.805383 38 C 3.960979 4.056056 4.658592 4.522755 4.251065 39 C 4.767739 5.040504 5.799594 5.384803 4.449222 40 C 5.490250 5.564540 6.384428 6.278817 5.160474 41 C 5.522611 5.252668 5.997518 6.423441 5.631095 42 H 6.374938 6.024208 6.774999 7.331854 6.433298 43 H 6.322307 6.498246 7.371608 7.103570 5.688965 44 H 5.169449 5.682876 6.450418 5.641127 4.487946 45 H 3.757965 4.035203 4.503367 4.067310 4.126816 46 H 3.837796 3.219378 3.447010 4.442763 5.089079 31 32 33 34 35 31 H 0.000000 32 H 2.475812 0.000000 33 H 6.180567 3.811121 0.000000 34 H 6.180274 3.810552 2.275356 0.000000 35 H 5.859245 4.043221 4.073703 2.184496 0.000000 36 C 4.291990 3.105051 4.492076 3.506884 2.124060 37 C 4.296856 3.610404 5.005051 4.546494 3.373614 38 C 4.105252 4.246073 6.292834 5.830819 4.488620 39 C 3.895335 4.442960 7.040193 6.264662 4.716983 40 C 3.886848 4.047299 6.695000 5.563586 3.921972 41 C 4.095411 3.380509 5.504456 4.196376 2.560265 42 H 4.589376 3.627533 5.566038 3.930791 2.329998 43 H 4.253992 4.680863 7.527989 6.250460 4.588921 44 H 4.266979 5.283132 8.071539 7.341229 5.773818 45 H 4.601976 4.983729 6.881031 6.672684 5.439766 46 H 4.906868 4.020102 4.682264 4.604998 3.771021 36 37 38 39 40 36 C 0.000000 37 C 1.400905 0.000000 38 C 2.427635 1.395243 0.000000 39 C 2.819434 2.425402 1.394952 0.000000 40 C 2.440192 2.792602 2.409052 1.395893 0.000000 41 C 1.406220 2.408994 2.774436 2.414701 1.393855 42 H 2.158232 3.395737 3.862419 3.397610 2.149097 43 H 3.419545 3.879598 3.399077 2.160230 1.087082 44 H 3.906376 3.410096 2.158481 1.086956 2.158972 45 H 3.404247 2.144548 1.086473 2.156722 3.397330 46 H 2.166889 1.083734 2.137621 3.395066 3.875860 41 42 43 44 45 41 C 0.000000 42 H 1.088084 0.000000 43 H 2.150679 2.467392 0.000000 44 H 3.401934 4.296933 2.494651 0.000000 45 H 3.860813 4.948757 4.303231 2.490624 0.000000 46 H 3.402863 4.307329 4.962864 4.287892 2.441760 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.698369 1.256934 1.034152 2 6 0 -0.593671 0.412900 2.173623 3 6 0 -0.028575 -0.875730 2.345246 4 6 0 0.969696 -1.548415 1.686295 5 6 0 -1.730870 -0.843813 -0.427667 6 6 0 -1.987807 0.279942 0.095022 7 6 0 -3.271958 1.022796 0.243852 8 8 0 -3.520804 1.826110 1.122244 9 8 0 -4.154184 0.676621 -0.714215 10 6 0 -5.443334 1.318229 -0.642889 11 1 0 -6.014598 0.930431 -1.487226 12 1 0 -5.942858 1.077572 0.298865 13 1 0 -5.339015 2.403507 -0.719170 14 6 0 -1.214115 -2.082768 -0.865700 15 8 0 -0.402003 -2.223778 -1.776420 16 8 0 -1.771586 -3.128293 -0.185424 17 6 0 -1.346854 -4.424691 -0.622262 18 1 0 -1.936881 -5.133399 -0.039092 19 1 0 -1.533026 -4.560885 -1.691166 20 1 0 -0.279233 -4.575890 -0.431990 21 1 0 0.936994 -2.632353 1.801002 22 6 0 2.153693 -1.067826 0.988189 23 6 0 2.807420 0.122530 1.367782 24 6 0 4.001347 0.498369 0.762263 25 6 0 4.559699 -0.295028 -0.243900 26 6 0 3.925123 -1.478357 -0.631846 27 6 0 2.744680 -1.871520 -0.009503 28 1 0 2.248353 -2.788925 -0.313452 29 1 0 4.357244 -2.098592 -1.412347 30 1 0 5.492241 0.001992 -0.716169 31 1 0 4.498930 1.412148 1.073967 32 1 0 2.384289 0.726167 2.163631 33 1 0 -0.585991 -1.488864 3.055661 34 1 0 -1.349444 0.650362 2.921124 35 1 0 -1.313660 2.114516 1.300323 36 6 0 0.344346 1.705315 0.037310 37 6 0 0.800915 0.980360 -1.071077 38 6 0 1.726947 1.540956 -1.951362 39 6 0 2.216146 2.830993 -1.745503 40 6 0 1.762756 3.568095 -0.650224 41 6 0 0.827143 3.013182 0.221286 42 1 0 0.465003 3.600681 1.062491 43 1 0 2.122777 4.579717 -0.480655 44 1 0 2.934137 3.262870 -2.437922 45 1 0 2.063596 0.958289 -2.804350 46 1 0 0.433600 -0.019330 -1.271521 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2763665 0.1769831 0.1352112 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2298.9972165256 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.29D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999984 -0.002721 0.000176 -0.004868 Ang= -0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12339058 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.001367847 0.000997414 -0.000037231 2 6 -0.000511564 -0.000482181 -0.000838502 3 6 -0.000511948 -0.000196730 -0.000028366 4 6 0.001747910 0.001324904 0.000445112 5 6 -0.002209310 -0.002034796 0.000647081 6 6 0.000617310 -0.002248755 -0.001171387 7 6 -0.001617526 -0.001083178 -0.002033155 8 8 0.000076803 0.000247182 0.000433483 9 8 0.001592600 -0.000630593 -0.000709806 10 6 -0.000876787 0.001843275 0.001936433 11 1 0.000794096 0.000997175 0.000906017 12 1 0.000083292 -0.000018891 0.000657992 13 1 -0.000015709 0.000638781 0.000043747 14 6 0.001975804 0.000949446 -0.000251166 15 8 0.000109968 -0.000667166 0.000677797 16 8 0.000310914 0.000646022 -0.000444228 17 6 -0.000028821 -0.000171185 -0.000192337 18 1 0.000047709 0.000059340 0.000054659 19 1 -0.000142063 0.000026646 -0.000121936 20 1 -0.000211232 0.000161122 0.000086966 21 1 0.000295538 0.000238928 0.000307981 22 6 0.000032808 -0.000216120 0.000387828 23 6 0.000226549 -0.000408234 0.000063421 24 6 0.000022653 -0.000071975 -0.000149368 25 6 -0.000035601 0.000022901 0.000095562 26 6 -0.000088625 -0.000132819 0.000149718 27 6 -0.000353261 -0.000314895 -0.000216044 28 1 0.000097712 0.000021444 0.000015247 29 1 -0.000022488 -0.000075358 -0.000012778 30 1 -0.000018647 0.000012521 -0.000038571 31 1 -0.000060650 -0.000032169 -0.000044221 32 1 -0.000257552 -0.000048400 -0.000251711 33 1 0.000135680 0.000085011 -0.000203713 34 1 -0.000116012 -0.000010577 0.000095992 35 1 0.000018827 -0.000200736 -0.000611060 36 6 0.000498107 -0.000074059 0.000062823 37 6 -0.000168130 -0.000120381 0.000405994 38 6 -0.000184736 0.000135602 -0.000061790 39 6 -0.000171905 0.000008063 -0.000117764 40 6 0.000282555 0.000143888 0.000077761 41 6 0.000009583 0.000086413 0.000302506 42 1 0.000166259 0.000024502 -0.000110414 43 1 0.000049997 0.000043581 -0.000010348 44 1 -0.000021831 0.000039163 0.000013075 45 1 -0.000026983 -0.000004131 -0.000042700 46 1 -0.000173444 0.000490009 -0.000168601 ------------------------------------------------------------------- Cartesian Forces: Max 0.002248755 RMS 0.000647945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005312415 RMS 0.000643164 Search for a saddle point. Step number 74 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 53 69 70 71 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02181 -0.00020 0.00081 0.00254 0.00696 Eigenvalues --- 0.00774 0.01197 0.01407 0.01484 0.01535 Eigenvalues --- 0.01709 0.01772 0.01903 0.01946 0.02011 Eigenvalues --- 0.02105 0.02124 0.02137 0.02139 0.02146 Eigenvalues --- 0.02152 0.02153 0.02155 0.02157 0.02167 Eigenvalues --- 0.02177 0.02238 0.02246 0.02298 0.02334 Eigenvalues --- 0.02456 0.02576 0.02831 0.03420 0.04108 Eigenvalues --- 0.04668 0.05137 0.05635 0.06436 0.06745 Eigenvalues --- 0.07267 0.07906 0.08155 0.09414 0.10167 Eigenvalues --- 0.10187 0.10635 0.10644 0.13655 0.15625 Eigenvalues --- 0.15962 0.15992 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16011 Eigenvalues --- 0.16013 0.16026 0.16027 0.16040 0.16058 Eigenvalues --- 0.16120 0.16242 0.17926 0.20347 0.21210 Eigenvalues --- 0.22001 0.22010 0.22036 0.22046 0.23543 Eigenvalues --- 0.23832 0.24700 0.24930 0.25107 0.25167 Eigenvalues --- 0.25603 0.26676 0.28419 0.29485 0.31598 Eigenvalues --- 0.32018 0.32616 0.34398 0.34430 0.34443 Eigenvalues --- 0.34453 0.34466 0.34469 0.34754 0.34762 Eigenvalues --- 0.34778 0.34783 0.34889 0.35149 0.35153 Eigenvalues --- 0.35175 0.35178 0.35183 0.35187 0.35193 Eigenvalues --- 0.35274 0.35474 0.36059 0.36132 0.37848 Eigenvalues --- 0.39195 0.40007 0.40668 0.41619 0.41751 Eigenvalues --- 0.42030 0.42193 0.45047 0.45343 0.45722 Eigenvalues --- 0.45935 0.46393 0.46415 0.46470 0.46715 Eigenvalues --- 0.47356 0.54870 0.55309 0.62018 0.64887 Eigenvalues --- 0.96877 0.97803 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D13 D6 1 -0.70898 -0.34064 -0.22466 0.19847 -0.18438 D14 A24 D25 D28 A23 1 0.18156 -0.17510 0.14726 0.12879 0.10033 RFO step: Lambda0=1.020423234D-04 Lambda=-6.37592275D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.08432450 RMS(Int)= 0.00546340 Iteration 2 RMS(Cart)= 0.00944895 RMS(Int)= 0.00066573 Iteration 3 RMS(Cart)= 0.00018485 RMS(Int)= 0.00066480 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00066480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68697 -0.00012 0.00000 -0.00108 -0.00165 2.68532 R2 3.53492 0.00104 0.00000 -0.08834 -0.08826 3.44665 R3 2.05701 0.00032 0.00000 0.00123 0.00123 2.05823 R4 2.85467 0.00063 0.00000 0.00470 0.00470 2.85937 R5 2.67872 0.00102 0.00000 0.00161 0.00114 2.67986 R6 2.05827 0.00010 0.00000 0.00100 0.00100 2.05928 R7 2.59331 0.00134 0.00000 0.01252 0.01245 2.60576 R8 2.06260 -0.00020 0.00000 -0.00007 -0.00007 2.06254 R9 6.61630 0.00009 0.00000 0.23254 0.23285 6.84914 R10 2.06071 0.00027 0.00000 0.00160 0.00160 2.06231 R11 2.75159 -0.00128 0.00000 -0.00571 -0.00571 2.74588 R12 2.39186 0.00028 0.00000 0.01247 0.01273 2.40459 R13 2.66841 0.00185 0.00000 0.00662 0.00662 2.67503 R14 2.81755 -0.00187 0.00000 0.00008 0.00008 2.81762 R15 2.29803 -0.00005 0.00000 0.00115 0.00115 2.29917 R16 2.54661 -0.00258 0.00000 -0.00387 -0.00387 2.54274 R17 2.72452 -0.00417 0.00000 -0.01074 -0.01074 2.71378 R18 2.06113 -0.00047 0.00000 -0.00125 -0.00125 2.05988 R19 2.06520 0.00035 0.00000 0.00110 0.00110 2.06630 R20 2.06537 0.00030 0.00000 0.00080 0.00080 2.06617 R21 2.32123 -0.00053 0.00000 -0.00067 -0.00067 2.32056 R22 2.58186 -0.00094 0.00000 -0.00084 -0.00084 2.58102 R23 2.70691 -0.00038 0.00000 -0.00065 -0.00065 2.70627 R24 2.06187 -0.00002 0.00000 0.00014 0.00014 2.06201 R25 2.06644 -0.00001 0.00000 -0.00059 -0.00059 2.06585 R26 2.06913 0.00014 0.00000 0.00103 0.00103 2.07015 R27 2.66471 -0.00037 0.00000 -0.00156 -0.00156 2.66315 R28 2.66617 -0.00052 0.00000 -0.00212 -0.00212 2.66406 R29 2.62758 -0.00014 0.00000 -0.00056 -0.00056 2.62702 R30 2.04998 0.00024 0.00000 0.00013 0.00013 2.05011 R31 2.64129 -0.00001 0.00000 0.00026 0.00025 2.64155 R32 2.05254 0.00002 0.00000 -0.00022 -0.00022 2.05232 R33 2.64120 0.00011 0.00000 0.00002 0.00001 2.64121 R34 2.05355 0.00001 0.00000 -0.00002 -0.00002 2.05352 R35 2.62892 -0.00017 0.00000 -0.00093 -0.00093 2.62799 R36 2.05329 -0.00004 0.00000 -0.00023 -0.00023 2.05307 R37 2.05308 0.00006 0.00000 0.00091 0.00091 2.05399 R38 2.64733 -0.00013 0.00000 -0.00128 -0.00128 2.64605 R39 2.65737 0.00013 0.00000 -0.00024 -0.00024 2.65713 R40 2.63663 0.00025 0.00000 0.00081 0.00081 2.63744 R41 2.04796 -0.00048 0.00000 -0.00103 -0.00103 2.04694 R42 2.63608 -0.00017 0.00000 -0.00045 -0.00045 2.63562 R43 2.05314 -0.00002 0.00000 0.00009 0.00009 2.05322 R44 2.63786 -0.00046 0.00000 -0.00090 -0.00090 2.63695 R45 2.05405 0.00002 0.00000 0.00012 0.00012 2.05417 R46 2.63400 0.00012 0.00000 0.00031 0.00031 2.63431 R47 2.05429 -0.00001 0.00000 0.00003 0.00003 2.05432 R48 2.05618 -0.00018 0.00000 -0.00050 -0.00050 2.05568 A1 1.71435 -0.00090 0.00000 0.00255 0.00279 1.71713 A2 1.88949 0.00050 0.00000 0.00497 0.00459 1.89408 A3 2.28390 -0.00065 0.00000 -0.01979 -0.01974 2.26416 A4 1.71591 -0.00026 0.00000 -0.01348 -0.01321 1.70270 A5 1.87500 0.00142 0.00000 0.03139 0.03120 1.90620 A6 1.89408 -0.00004 0.00000 -0.00194 -0.00198 1.89210 A7 2.29964 -0.00015 0.00000 -0.00196 -0.00133 2.29832 A8 1.94924 0.00029 0.00000 0.00496 0.00472 1.95396 A9 1.97330 -0.00010 0.00000 -0.00106 -0.00149 1.97181 A10 2.31511 0.00044 0.00000 0.02300 0.02464 2.33975 A11 1.96696 -0.00013 0.00000 -0.00864 -0.00960 1.95736 A12 1.99179 -0.00032 0.00000 -0.01117 -0.01215 1.97964 A13 1.19199 -0.00038 0.00000 -0.04664 -0.04626 1.14572 A14 1.99865 0.00030 0.00000 0.00015 -0.00025 1.99840 A15 2.29152 -0.00037 0.00000 -0.00201 -0.00163 2.28989 A16 1.81359 0.00021 0.00000 0.02616 0.02593 1.83953 A17 1.84554 0.00008 0.00000 0.00493 0.00460 1.85013 A18 1.98547 0.00008 0.00000 0.00417 0.00401 1.98948 A19 1.65682 0.00003 0.00000 -0.05049 -0.05039 1.60643 A20 1.29579 -0.00005 0.00000 -0.05920 -0.06056 1.23523 A21 2.94836 -0.00003 0.00000 -0.10920 -0.10970 2.83866 A22 2.13070 0.00057 0.00000 0.02842 0.02787 2.15857 A23 1.85809 -0.00117 0.00000 0.00372 0.00368 1.86177 A24 2.28950 0.00063 0.00000 -0.02841 -0.02850 2.26099 A25 2.18643 0.00041 0.00000 0.00607 0.00606 2.19249 A26 1.94431 -0.00194 0.00000 -0.00687 -0.00687 1.93744 A27 2.15227 0.00153 0.00000 0.00074 0.00073 2.15300 A28 2.02181 -0.00531 0.00000 -0.02026 -0.02026 2.00156 A29 1.84606 -0.00211 0.00000 -0.01352 -0.01354 1.83251 A30 1.93193 -0.00033 0.00000 -0.00131 -0.00132 1.93061 A31 1.93168 -0.00032 0.00000 -0.00053 -0.00055 1.93113 A32 1.92772 0.00096 0.00000 0.00482 0.00480 1.93252 A33 1.92732 0.00098 0.00000 0.00505 0.00503 1.93235 A34 1.89910 0.00076 0.00000 0.00515 0.00514 1.90424 A35 2.18056 0.00089 0.00000 0.00497 0.00496 2.18552 A36 1.94728 0.00006 0.00000 -0.00114 -0.00115 1.94614 A37 2.15445 -0.00095 0.00000 -0.00413 -0.00414 2.15031 A38 2.00396 -0.00071 0.00000 0.00019 0.00019 2.00415 A39 1.83850 0.00022 0.00000 0.00288 0.00288 1.84137 A40 1.93943 -0.00022 0.00000 -0.00026 -0.00026 1.93916 A41 1.94024 -0.00036 0.00000 -0.00313 -0.00313 1.93711 A42 1.92782 0.00012 0.00000 0.00167 0.00167 1.92949 A43 1.92272 0.00003 0.00000 -0.00155 -0.00155 1.92117 A44 1.89512 0.00021 0.00000 0.00041 0.00041 1.89554 A45 2.12531 -0.00046 0.00000 0.00384 0.00381 2.12913 A46 2.08475 0.00007 0.00000 -0.00422 -0.00425 2.08050 A47 2.06807 0.00040 0.00000 0.00150 0.00149 2.06957 A48 2.10484 -0.00010 0.00000 -0.00091 -0.00091 2.10394 A49 2.07875 0.00011 0.00000 0.00106 0.00105 2.07980 A50 2.09902 -0.00000 0.00000 -0.00028 -0.00029 2.09873 A51 2.09794 -0.00009 0.00000 -0.00015 -0.00016 2.09779 A52 2.08954 -0.00002 0.00000 -0.00044 -0.00044 2.08910 A53 2.09570 0.00011 0.00000 0.00060 0.00060 2.09630 A54 2.09328 -0.00004 0.00000 0.00026 0.00025 2.09353 A55 2.09498 -0.00000 0.00000 -0.00017 -0.00017 2.09481 A56 2.09486 0.00004 0.00000 -0.00007 -0.00007 2.09479 A57 2.09481 0.00004 0.00000 -0.00076 -0.00076 2.09405 A58 2.09683 0.00005 0.00000 0.00075 0.00075 2.09758 A59 2.09149 -0.00008 0.00000 0.00002 0.00002 2.09151 A60 2.10690 -0.00021 0.00000 0.00007 0.00007 2.10696 A61 2.08000 0.00019 0.00000 0.00049 0.00047 2.08047 A62 2.09570 0.00002 0.00000 -0.00025 -0.00027 2.09543 A63 2.20614 0.00106 0.00000 -0.00005 -0.00005 2.20609 A64 2.01165 -0.00058 0.00000 0.00032 0.00031 2.01196 A65 2.06339 -0.00048 0.00000 -0.00063 -0.00063 2.06276 A66 2.10315 0.00009 0.00000 -0.00008 -0.00008 2.10307 A67 2.10974 0.00022 0.00000 0.00338 0.00338 2.11313 A68 2.07019 -0.00031 0.00000 -0.00328 -0.00328 2.06690 A69 2.10740 0.00022 0.00000 0.00092 0.00092 2.10832 A70 2.07774 -0.00009 0.00000 -0.00057 -0.00057 2.07717 A71 2.09804 -0.00013 0.00000 -0.00035 -0.00035 2.09770 A72 2.08314 -0.00020 0.00000 -0.00102 -0.00102 2.08212 A73 2.10028 0.00013 0.00000 0.00076 0.00076 2.10104 A74 2.09969 0.00007 0.00000 0.00029 0.00029 2.09998 A75 2.09254 0.00004 0.00000 0.00024 0.00024 2.09278 A76 2.10159 -0.00009 0.00000 -0.00049 -0.00050 2.10110 A77 2.08892 0.00005 0.00000 0.00019 0.00019 2.08911 A78 2.11639 0.00033 0.00000 0.00069 0.00068 2.11707 A79 2.08180 -0.00014 0.00000 0.00007 0.00007 2.08187 A80 2.08499 -0.00018 0.00000 -0.00074 -0.00075 2.08425 D1 1.24757 0.00026 0.00000 0.03603 0.03544 1.28301 D2 -1.49162 0.00011 0.00000 0.02979 0.02937 -1.46225 D3 3.02130 -0.00025 0.00000 0.02355 0.02324 3.04455 D4 0.28212 -0.00039 0.00000 0.01730 0.01718 0.29929 D5 -0.87614 -0.00042 0.00000 0.00013 -0.00010 -0.87625 D6 2.66785 -0.00057 0.00000 -0.00611 -0.00617 2.66168 D7 -1.22148 -0.00004 0.00000 -0.04632 -0.04743 -1.26891 D8 1.82495 0.00021 0.00000 -0.01219 -0.01212 1.81283 D9 -3.14033 -0.00032 0.00000 -0.04918 -0.05000 3.09286 D10 -0.09390 -0.00006 0.00000 -0.01505 -0.01469 -0.10859 D11 1.17968 -0.00058 0.00000 -0.05072 -0.05133 1.12835 D12 -2.05708 -0.00033 0.00000 -0.01658 -0.01602 -2.07310 D13 1.43010 -0.00014 0.00000 0.03101 0.03090 1.46100 D14 -1.78113 0.00003 0.00000 0.02482 0.02471 -1.75642 D15 -0.62976 0.00016 0.00000 0.00720 0.00735 -0.62241 D16 2.44220 0.00033 0.00000 0.00101 0.00116 2.44336 D17 -2.46879 -0.00015 0.00000 0.00969 0.00965 -2.45914 D18 0.60317 0.00002 0.00000 0.00350 0.00345 0.60663 D19 0.46074 -0.00059 0.00000 0.03390 0.03375 0.49449 D20 -2.52249 -0.00053 0.00000 0.00859 0.00856 -2.51394 D21 -3.08750 -0.00038 0.00000 0.04126 0.04095 -3.04655 D22 0.21246 -0.00031 0.00000 0.01595 0.01576 0.22822 D23 -1.09505 -0.00030 0.00000 -0.01465 -0.01426 -1.10931 D24 -2.76891 -0.00028 0.00000 -0.02533 -0.02543 -2.79435 D25 0.51479 -0.00039 0.00000 -0.04739 -0.04735 0.46744 D26 1.88646 -0.00035 0.00000 0.01116 0.01139 1.89785 D27 0.21259 -0.00033 0.00000 0.00048 0.00023 0.21282 D28 -2.78689 -0.00044 0.00000 -0.02158 -0.02169 -2.80858 D29 0.62739 0.00001 0.00000 -0.00630 -0.00843 0.61897 D30 -2.55523 -0.00001 0.00000 -0.01580 -0.01081 -2.56604 D31 2.56805 0.00022 0.00000 -0.01999 -0.02340 2.54465 D32 -0.61458 0.00020 0.00000 -0.02949 -0.02578 -0.64036 D33 -1.61952 0.00044 0.00000 -0.00078 -0.00407 -1.62359 D34 1.48103 0.00042 0.00000 -0.01028 -0.00644 1.47459 D35 0.52322 -0.00013 0.00000 -0.00840 -0.00855 0.51468 D36 -2.72781 0.00007 0.00000 0.00376 0.00360 -2.72420 D37 1.82704 -0.00059 0.00000 -0.06652 -0.06633 1.76072 D38 -1.42399 -0.00039 0.00000 -0.05436 -0.05417 -1.47816 D39 -2.47710 -0.00025 0.00000 -0.03007 -0.03011 -2.50721 D40 0.55505 -0.00004 0.00000 -0.01792 -0.01796 0.53710 D41 0.40663 -0.00000 0.00000 0.03047 0.03227 0.43890 D42 -2.61360 -0.00022 0.00000 -0.01631 -0.01471 -2.62830 D43 0.19956 -0.00008 0.00000 0.10258 0.10154 0.30110 D44 -2.82067 -0.00030 0.00000 0.05580 0.05456 -2.76611 D45 -1.65977 0.00008 0.00000 -0.00807 -0.00888 -1.66865 D46 1.52601 0.00003 0.00000 -0.00049 -0.00129 1.52472 D47 -1.44530 0.00016 0.00000 -0.07825 -0.07745 -1.52275 D48 1.74048 0.00011 0.00000 -0.07067 -0.06986 1.67062 D49 -0.36904 -0.00022 0.00000 0.14473 0.14497 -0.22407 D50 2.79228 -0.00006 0.00000 0.14854 0.14879 2.94107 D51 2.66538 0.00004 0.00000 0.18779 0.18754 2.85292 D52 -0.45649 0.00020 0.00000 0.19160 0.19136 -0.26513 D53 3.11856 -0.00009 0.00000 0.01111 0.01111 3.12967 D54 -0.00376 0.00008 0.00000 0.01476 0.01475 0.01099 D55 3.13379 -0.00000 0.00000 -0.00694 -0.00694 3.12685 D56 -1.06103 -0.00028 0.00000 -0.00992 -0.00990 -1.07093 D57 1.04605 0.00024 0.00000 -0.00466 -0.00467 1.04138 D58 3.08824 0.00016 0.00000 0.00660 0.00662 3.09486 D59 -0.00995 0.00005 0.00000 0.01378 0.01376 0.00381 D60 -3.06577 -0.00005 0.00000 0.04455 0.04455 -3.02122 D61 -0.97777 0.00011 0.00000 0.04815 0.04815 -0.92963 D62 1.13510 -0.00002 0.00000 0.04636 0.04636 1.18146 D63 3.04266 0.00015 0.00000 0.01002 0.01005 3.05271 D64 -0.06288 -0.00003 0.00000 0.01444 0.01447 -0.04842 D65 0.00950 -0.00003 0.00000 -0.00168 -0.00168 0.00782 D66 -3.09605 -0.00021 0.00000 0.00275 0.00274 -3.09331 D67 -3.06809 -0.00003 0.00000 -0.01098 -0.01096 -3.07905 D68 0.11030 -0.00009 0.00000 -0.02044 -0.02042 0.08988 D69 -0.03235 0.00012 0.00000 0.00094 0.00094 -0.03141 D70 -3.13714 0.00005 0.00000 -0.00852 -0.00852 3.13752 D71 0.01325 -0.00007 0.00000 0.00268 0.00269 0.01593 D72 -3.12890 -0.00008 0.00000 0.00058 0.00058 -3.12833 D73 3.11837 0.00012 0.00000 -0.00176 -0.00175 3.11662 D74 -0.02378 0.00011 0.00000 -0.00387 -0.00386 -0.02764 D75 -0.01362 0.00009 0.00000 -0.00292 -0.00293 -0.01655 D76 3.14020 0.00001 0.00000 -0.00419 -0.00419 3.13601 D77 3.12853 0.00010 0.00000 -0.00081 -0.00081 3.12772 D78 -0.00083 0.00002 0.00000 -0.00207 -0.00207 -0.00290 D79 -0.00912 -0.00000 0.00000 0.00220 0.00220 -0.00692 D80 -3.13958 -0.00007 0.00000 0.00104 0.00104 -3.13854 D81 3.12024 0.00008 0.00000 0.00346 0.00346 3.12370 D82 -0.01022 0.00001 0.00000 0.00230 0.00230 -0.00792 D83 0.03238 -0.00010 0.00000 -0.00124 -0.00124 0.03114 D84 3.13684 -0.00004 0.00000 0.00831 0.00832 -3.13803 D85 -3.12031 -0.00004 0.00000 -0.00008 -0.00008 -3.12039 D86 -0.01585 0.00003 0.00000 0.00948 0.00948 -0.00637 D87 3.08835 0.00005 0.00000 -0.01235 -0.01235 3.07601 D88 -0.03778 0.00009 0.00000 -0.01352 -0.01352 -0.05130 D89 0.01824 -0.00012 0.00000 -0.00603 -0.00603 0.01221 D90 -3.10789 -0.00008 0.00000 -0.00720 -0.00721 -3.11510 D91 -3.10822 -0.00015 0.00000 0.01114 0.01114 -3.09708 D92 0.03709 -0.00016 0.00000 0.00603 0.00603 0.04312 D93 -0.03022 0.00007 0.00000 0.00551 0.00551 -0.02472 D94 3.11509 0.00006 0.00000 0.00040 0.00040 3.11548 D95 0.00071 0.00007 0.00000 0.00166 0.00166 0.00237 D96 -3.13967 0.00006 0.00000 0.00261 0.00261 -3.13706 D97 3.12719 0.00004 0.00000 0.00286 0.00286 3.13005 D98 -0.01319 0.00003 0.00000 0.00381 0.00381 -0.00938 D99 -0.00838 0.00002 0.00000 0.00341 0.00341 -0.00498 D100 -3.13689 -0.00003 0.00000 0.00087 0.00087 -3.13602 D101 3.13198 0.00003 0.00000 0.00245 0.00245 3.13443 D102 0.00348 -0.00002 0.00000 -0.00009 -0.00009 0.00339 D103 -0.00336 -0.00006 0.00000 -0.00394 -0.00393 -0.00730 D104 -3.12772 -0.00003 0.00000 0.00008 0.00008 -3.12764 D105 3.12515 -0.00002 0.00000 -0.00139 -0.00139 3.12375 D106 0.00079 0.00001 0.00000 0.00262 0.00262 0.00341 D107 0.02304 0.00003 0.00000 -0.00055 -0.00055 0.02250 D108 -3.12227 0.00004 0.00000 0.00457 0.00457 -3.11770 D109 -3.13566 -0.00001 0.00000 -0.00454 -0.00454 -3.14020 D110 0.00221 0.00001 0.00000 0.00058 0.00058 0.00279 Item Value Threshold Converged? Maximum Force 0.005312 0.000450 NO RMS Force 0.000643 0.000300 NO Maximum Displacement 0.393601 0.001800 NO RMS Displacement 0.083992 0.001200 NO Predicted change in Energy=-3.432793D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475491 -0.243961 -0.406395 2 6 0 0.382531 -0.718514 0.929802 3 6 0 1.328892 -0.755920 1.985294 4 6 0 2.422597 0.014141 2.320261 5 6 0 2.736563 -1.733843 -0.839220 6 6 0 1.498740 -1.587497 -1.095194 7 6 0 0.585361 -2.454689 -1.893232 8 8 0 -0.630419 -2.415230 -1.868541 9 8 0 1.282208 -3.328533 -2.642457 10 6 0 0.476670 -4.215774 -3.433793 11 1 0 1.190138 -4.833365 -3.979451 12 1 0 -0.159000 -4.833152 -2.793183 13 1 0 -0.153819 -3.650451 -4.125424 14 6 0 4.011589 -1.635429 -0.232217 15 8 0 4.843861 -0.764385 -0.470038 16 8 0 4.242268 -2.677644 0.619854 17 6 0 5.538522 -2.681103 1.228628 18 1 0 5.604527 -3.626882 1.768806 19 1 0 6.327550 -2.613712 0.474986 20 1 0 5.647384 -1.842169 1.924624 21 1 0 3.130482 -0.473387 2.992729 22 6 0 2.735195 1.405457 2.041169 23 6 0 1.729198 2.380253 1.886855 24 6 0 2.062548 3.720149 1.725287 25 6 0 3.403954 4.112196 1.695232 26 6 0 4.413484 3.157705 1.847785 27 6 0 4.082502 1.820389 2.037535 28 1 0 4.866496 1.077522 2.159632 29 1 0 5.457225 3.458623 1.827875 30 1 0 3.661467 5.159680 1.563591 31 1 0 1.275814 4.461389 1.619929 32 1 0 0.688382 2.077818 1.933541 33 1 0 1.223457 -1.650958 2.600965 34 1 0 -0.414649 -1.452173 1.047039 35 1 0 -0.450251 -0.488376 -0.925579 36 6 0 0.979805 1.083771 -0.928221 37 6 0 2.314534 1.425683 -1.177694 38 6 0 2.636211 2.664455 -1.734357 39 6 0 1.638289 3.586171 -2.050291 40 6 0 0.303761 3.256973 -1.809777 41 6 0 -0.018630 2.013943 -1.267349 42 1 0 -1.062933 1.756872 -1.103947 43 1 0 -0.489143 3.956858 -2.061271 44 1 0 1.896109 4.546997 -2.488419 45 1 0 3.679514 2.903048 -1.921745 46 1 0 3.119194 0.734821 -0.957385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421008 0.000000 3 C 2.590476 1.418119 0.000000 4 C 3.360430 2.575273 1.378908 0.000000 5 C 2.742177 3.114771 3.303899 3.624410 0.000000 6 C 1.823889 2.470154 3.195273 3.883824 1.272456 7 C 2.666472 3.320386 4.299025 5.217670 2.501645 8 O 2.841711 3.425731 4.630794 5.724405 3.586134 9 O 3.894272 4.514715 5.294959 6.091184 2.812445 10 C 4.994041 5.592910 6.485628 7.401888 4.242511 11 H 5.860041 6.456391 7.226547 8.043857 4.675416 12 H 5.211527 5.575313 6.455345 7.503879 4.669900 13 H 5.082459 5.868495 6.922255 7.849459 4.777743 14 C 3.804013 3.919322 3.589951 3.429449 1.415567 15 O 4.399721 4.676015 4.287625 3.775499 2.348797 16 O 4.600501 4.339565 3.747693 3.667191 2.299306 17 C 5.852115 5.524971 4.690401 4.262041 3.608917 18 H 6.517873 6.035874 5.154642 4.866808 4.314002 19 H 6.374884 6.256348 5.542473 5.055622 3.923837 20 H 5.893759 5.474573 4.453424 3.741880 4.015401 21 H 4.319219 3.444850 2.083381 1.091328 4.053116 22 C 3.717178 3.358783 2.579217 1.453056 4.260499 23 C 3.703683 3.511669 3.163149 2.503424 5.037068 24 C 4.772524 4.812171 4.543241 3.770693 6.064406 25 C 5.654098 5.748969 5.299865 4.260021 6.406639 26 C 5.671018 5.667129 4.984985 3.750848 5.827461 27 C 4.821292 4.622001 3.771268 2.469362 4.766533 28 H 5.254686 4.984392 3.988300 2.670060 4.629633 29 H 6.596874 6.633817 5.901718 4.616910 6.440272 30 H 6.574999 6.760642 6.372837 5.346393 7.358641 31 H 5.185250 5.301474 5.230355 4.645815 6.823643 32 H 3.303222 2.986723 2.905684 2.723200 5.139262 33 H 3.403425 2.090309 1.091449 2.071059 3.759154 34 H 2.089161 1.089722 2.098816 3.438188 3.683402 35 H 1.089169 2.046687 3.422004 4.363629 3.422635 36 C 1.513112 2.656543 3.463364 3.711926 3.321606 37 C 2.600902 3.573760 3.966784 3.773569 3.205507 38 C 3.858896 4.860175 5.219564 4.848683 4.489584 39 C 4.327171 5.384069 5.935944 5.698796 5.565559 40 C 3.775647 4.828664 5.617541 5.662389 5.636378 41 C 2.466480 3.529125 4.479692 4.778048 4.671218 42 H 2.618522 3.514689 4.645251 5.187604 5.166366 43 H 4.616927 5.618313 6.472265 6.574274 6.654522 44 H 5.413525 6.457613 6.961090 6.629282 6.547914 45 H 4.739801 5.667198 5.846231 5.283961 4.854047 46 H 2.872415 3.628082 3.753244 3.427476 2.500934 6 7 8 9 10 6 C 0.000000 7 C 1.491022 0.000000 8 O 2.411747 1.216670 0.000000 9 O 2.339255 1.345562 2.256371 0.000000 10 C 3.663538 2.342341 2.630136 1.436071 0.000000 11 H 4.353140 3.221205 3.690222 2.015080 1.090044 12 H 4.020640 2.649730 2.631262 2.088942 1.093441 13 H 4.021072 2.637975 2.616570 2.089257 1.093370 14 C 2.657337 3.894766 4.983361 4.015642 5.422538 15 O 3.501166 4.797648 5.886326 4.896900 6.306210 16 O 3.414199 4.442779 5.477595 4.452896 5.742615 17 C 4.787063 5.859274 6.907893 5.789704 7.050938 18 H 5.405467 6.322704 7.319354 6.183098 7.328625 19 H 5.180347 6.213412 7.344716 5.973683 7.216505 20 H 5.137646 6.369873 7.357126 6.490167 7.815556 21 H 4.540367 5.854555 6.445702 6.582043 7.896097 22 C 4.508145 5.916251 6.419567 6.816024 8.165438 23 C 4.968779 6.242922 6.532032 7.301007 8.566545 24 C 6.036894 7.307830 7.603325 8.328867 9.597395 25 C 6.625920 7.996594 8.460729 8.870276 10.209357 26 C 6.298714 7.755559 8.385085 8.487546 9.887455 27 C 5.301274 6.779175 7.443758 7.500358 8.909137 28 H 5.388691 6.872433 7.657778 7.437774 8.864307 29 H 7.048209 8.517567 9.231741 9.136745 10.554024 30 H 7.567755 8.910143 9.358369 9.767367 11.091253 31 H 6.634049 7.787885 7.942987 8.879800 10.073325 32 H 4.823323 5.932826 6.031795 7.107814 8.274200 33 H 3.706939 4.609876 4.898720 5.505559 6.599566 34 H 2.875506 3.263472 3.078091 4.473526 5.339457 35 H 2.243970 2.423887 2.152767 3.743738 4.587354 36 C 2.726325 3.688839 3.964850 4.743256 5.883555 37 C 3.122752 4.308053 4.889032 5.080728 6.347737 38 C 4.447636 5.516961 6.040868 6.210787 7.408728 39 C 5.262939 6.133948 6.418480 6.949143 8.008357 40 C 5.040584 5.719208 5.748916 6.709665 7.649135 41 C 3.911830 4.552494 4.511462 5.667905 6.614240 42 H 4.212724 4.590979 4.263580 5.807585 6.593259 43 H 5.968656 6.503132 6.376567 7.520131 8.343172 44 H 6.303253 7.148140 7.432375 7.900922 8.927188 45 H 5.060035 6.187078 6.845614 6.715586 7.951234 46 H 2.835140 4.179603 4.981227 4.767056 6.133833 11 12 13 14 15 11 H 0.000000 12 H 1.796498 0.000000 13 H 1.796332 1.781480 0.000000 14 C 5.677072 5.846178 6.047148 0.000000 15 O 6.497866 6.854231 6.831400 1.227987 0.000000 16 O 5.925896 5.972119 6.541376 1.365815 2.282616 17 C 7.117919 7.298496 7.874532 2.357759 2.653645 18 H 7.347441 7.448831 8.240209 3.241516 3.712805 19 H 7.152753 7.594878 8.015406 2.611676 2.552335 20 H 7.979498 8.057157 8.574783 2.714871 2.746210 21 H 8.449001 7.956445 8.458632 3.539345 3.874416 22 C 8.806700 8.406401 8.481479 4.005553 3.932028 23 C 9.313453 8.803479 8.721390 5.081877 5.014461 24 C 10.318320 9.925261 9.667929 6.026010 5.715435 25 C 10.822479 10.623547 10.334238 6.092575 5.526551 26 C 10.402107 10.310189 10.143494 5.240426 4.576060 27 C 9.425621 9.251799 9.265990 4.135152 3.680849 28 H 9.281299 9.204458 9.330552 3.716437 3.210654 29 H 10.985905 11.029491 10.838104 5.681831 4.846691 30 H 11.691609 11.551369 11.159736 7.037117 6.374029 31 H 10.851398 10.388586 10.042653 6.934414 6.663905 32 H 9.109318 8.415550 8.380538 5.433454 5.578828 33 H 7.309630 6.413609 7.151165 3.975028 4.829534 34 H 6.266849 5.122859 5.626263 4.611037 5.516022 35 H 5.558411 4.738127 4.508392 4.658809 5.320838 36 C 6.660836 6.307530 5.824094 4.131608 4.307730 37 C 6.949085 6.921068 6.367811 3.625511 3.419747 38 C 7.959201 8.071458 7.306128 4.757846 4.269563 39 C 8.649340 8.641015 7.738639 6.016898 5.630296 40 C 8.422987 8.162803 7.299596 6.338161 6.211178 41 C 7.463393 7.016450 6.346040 5.534625 5.656733 42 H 7.534990 6.862873 6.260588 6.165906 6.453587 43 H 9.152453 8.826605 7.889507 7.407813 7.298156 44 H 9.524324 9.607473 8.606983 6.912894 6.401085 45 H 8.383509 8.679999 7.905630 4.854128 4.112569 46 H 6.622599 6.717069 6.322949 2.634449 2.336579 16 17 18 19 20 16 O 0.000000 17 C 1.432094 0.000000 18 H 2.019132 1.091167 0.000000 19 H 2.091286 1.093199 1.795341 0.000000 20 H 2.091600 1.095478 1.792015 1.777458 0.000000 21 H 3.424229 3.712778 4.190872 4.597963 3.057647 22 C 4.578550 5.021837 5.799283 5.613526 4.363657 23 C 5.788189 6.368795 7.149670 6.933824 5.760421 24 C 6.848716 7.301034 8.156369 7.737654 6.620435 25 C 6.925397 7.136036 8.046195 7.434666 6.367107 26 C 5.965603 5.978357 6.888791 6.233577 5.150452 27 C 4.718860 4.799766 5.662290 5.209900 3.984461 28 H 4.106317 3.930096 4.777955 4.312531 3.031437 29 H 6.370965 6.169436 7.087282 6.281801 5.305084 30 H 7.915277 8.069289 9.001181 8.289673 7.286981 31 H 7.795241 8.327004 9.174968 8.768580 7.677129 32 H 6.080320 6.831405 7.532544 7.479175 6.321240 33 H 3.753945 4.643738 4.877555 5.612349 4.479412 34 H 4.834371 6.081406 6.440558 6.865397 6.137630 35 H 5.403794 6.731573 7.332821 7.239974 6.865680 36 C 5.214254 6.293503 7.131077 6.651222 6.203720 37 C 4.876949 5.748929 6.710762 5.928943 5.604563 38 C 6.054730 6.765921 7.788708 6.809276 6.539493 39 C 7.290114 8.077244 9.074397 8.173417 7.831965 40 C 7.525598 8.479115 9.396374 8.716142 8.276552 41 C 6.612697 7.691248 8.523909 8.045180 7.560555 42 H 7.126119 8.289496 9.038392 8.730079 8.194735 43 H 8.578537 9.550849 10.455401 9.801647 9.336650 44 H 8.207391 8.906686 9.934215 8.927217 8.623715 45 H 6.157966 6.675591 7.743761 6.571991 6.417488 46 H 3.923505 4.722324 5.712570 4.853649 4.619372 21 22 23 24 25 21 H 0.000000 22 C 2.142843 0.000000 23 C 3.365979 1.409280 0.000000 24 C 4.509172 2.431055 1.390161 0.000000 25 C 4.773453 2.809509 2.416848 1.397846 0.000000 26 C 4.017689 2.434013 2.794879 2.420381 1.397667 27 C 2.660854 1.409758 2.423674 2.790484 2.414535 28 H 2.472471 2.159633 3.407954 3.877403 3.400579 29 H 4.715010 3.416200 3.881307 3.406281 2.158859 30 H 5.835737 3.896183 3.400497 2.157530 1.086676 31 H 5.447604 3.412617 2.146610 1.086043 2.157913 32 H 3.687056 2.157104 1.084871 2.151500 3.401443 33 H 2.275279 3.455488 4.125092 5.506330 6.228070 34 H 4.160731 4.367593 4.470890 5.774897 6.779681 35 H 5.308013 4.747132 4.570428 5.572515 6.548954 36 C 4.735399 3.464412 3.188590 3.894088 4.682986 37 C 4.654532 3.246297 3.262711 3.708823 4.081408 38 C 5.695235 3.981139 3.743878 3.662338 3.800982 39 C 6.643697 4.764322 4.118692 3.801702 4.174113 40 C 6.705968 4.916276 4.057783 3.975493 4.756858 41 C 5.852519 4.347424 3.624650 4.024713 4.989352 42 H 6.272283 4.943787 4.138779 4.650554 5.773736 43 H 7.633588 5.808271 4.795250 4.572219 5.412176 44 H 7.534648 5.575886 4.885250 4.297290 4.468287 45 H 5.987805 4.340415 4.310740 4.072233 3.823676 46 H 4.130774 3.096536 3.567806 4.150351 4.303967 26 27 28 29 30 26 C 0.000000 27 C 1.390672 0.000000 28 H 2.151658 1.086924 0.000000 29 H 1.086436 2.148867 2.475614 0.000000 30 H 2.157359 3.398935 4.297833 2.487607 0.000000 31 H 3.405361 3.876439 4.963349 4.304995 2.486388 32 H 3.879419 3.405457 4.302132 4.965848 4.298136 33 H 5.819518 4.532311 4.572866 6.680589 7.307860 34 H 6.723320 5.649346 5.960512 7.694447 7.784481 35 H 6.681419 5.886959 6.343371 7.619617 7.416382 36 C 4.878274 4.354887 4.963994 5.769165 5.478455 37 C 4.069277 3.690420 4.215622 4.800291 4.824065 38 C 4.029111 4.126909 4.759798 4.612843 4.260722 39 C 4.804195 5.079615 5.868397 5.444328 4.430499 40 C 5.502494 5.580724 6.428434 6.311210 5.125826 41 C 5.536775 5.270579 6.040325 6.453874 5.608297 42 H 6.377005 6.028967 6.802248 7.348741 6.404281 43 H 6.321006 6.501127 7.401990 7.122709 5.640387 44 H 5.202882 5.718301 6.516505 5.700570 4.462136 45 H 3.848756 4.124373 4.625917 4.186714 4.152142 46 H 3.926135 3.328058 3.589750 4.543475 5.121402 31 32 33 34 35 31 H 0.000000 32 H 2.474841 0.000000 33 H 6.190796 3.825641 0.000000 34 H 6.177061 3.803077 2.266626 0.000000 35 H 5.827442 4.007044 4.073010 2.195767 0.000000 36 C 4.241343 3.043475 4.471383 3.503879 2.125256 37 C 4.256894 3.570635 4.993439 4.547519 3.372124 38 C 4.041149 4.194241 6.278031 5.830140 4.485611 39 C 3.790502 4.364444 7.016680 6.260425 4.714754 40 C 3.762763 3.943447 6.662452 5.554599 3.921476 41 C 4.000244 3.278665 5.471574 4.186547 2.562167 42 H 4.494846 3.520858 5.528766 3.917267 2.334166 43 H 4.113497 4.569013 7.491131 6.238971 4.588182 44 H 4.155793 5.206648 8.047915 7.336832 5.770862 45 H 4.555179 4.948849 6.872124 6.674114 5.435904 46 H 4.891616 4.008733 4.684828 4.613968 3.773348 36 37 38 39 40 36 C 0.000000 37 C 1.400229 0.000000 38 C 2.427364 1.395674 0.000000 39 C 2.820399 2.426199 1.394713 0.000000 40 C 2.440693 2.792197 2.407715 1.395416 0.000000 41 C 1.406093 2.407850 2.772984 2.414597 1.394019 42 H 2.157944 3.394467 3.860672 3.396837 2.148569 43 H 3.419976 3.879195 3.397795 2.159513 1.087099 44 H 3.907399 3.411111 2.158779 1.087020 2.158770 45 H 3.403716 2.144618 1.086518 2.156335 3.396102 46 H 2.167856 1.083191 2.135520 3.393777 3.874853 41 42 43 44 45 41 C 0.000000 42 H 1.087821 0.000000 43 H 2.150957 2.466909 0.000000 44 H 3.401999 4.296218 2.494021 0.000000 45 H 3.859405 4.947051 4.302055 2.490827 0.000000 46 H 3.402670 4.307697 4.961872 4.286338 2.438270 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.756794 1.224118 0.971297 2 6 0 -0.650916 0.383230 2.111894 3 6 0 -0.055456 -0.891148 2.292032 4 6 0 0.993152 -1.553397 1.689343 5 6 0 -1.787489 -0.832735 -0.520867 6 6 0 -2.019571 0.276218 0.058362 7 6 0 -3.306486 1.011588 0.220314 8 8 0 -3.514091 1.910291 1.013737 9 8 0 -4.244563 0.532335 -0.616863 10 6 0 -5.524127 1.176346 -0.515543 11 1 0 -6.147780 0.683491 -1.261430 12 1 0 -5.942625 1.045749 0.486164 13 1 0 -5.435995 2.244840 -0.730052 14 6 0 -1.186568 -2.053738 -0.910580 15 8 0 -0.336998 -2.176412 -1.788722 16 8 0 -1.715849 -3.112296 -0.228841 17 6 0 -1.200298 -4.392409 -0.611478 18 1 0 -1.805775 -5.123415 -0.073266 19 1 0 -1.284797 -4.544217 -1.690783 20 1 0 -0.147509 -4.492769 -0.325761 21 1 0 0.982384 -2.636208 1.824990 22 6 0 2.180016 -1.054163 1.015925 23 6 0 2.773752 0.175841 1.363255 24 6 0 3.967341 0.575767 0.773380 25 6 0 4.582231 -0.232439 -0.187186 26 6 0 4.006548 -1.455629 -0.541967 27 6 0 2.827276 -1.871224 0.066776 28 1 0 2.380253 -2.823748 -0.205750 29 1 0 4.482742 -2.088065 -1.286015 30 1 0 5.512513 0.085323 -0.650293 31 1 0 4.419200 1.520722 1.060385 32 1 0 2.307776 0.791237 2.125552 33 1 0 -0.620603 -1.514895 2.986878 34 1 0 -1.420479 0.601604 2.851880 35 1 0 -1.378870 2.080187 1.229088 36 6 0 0.314104 1.684813 0.006701 37 6 0 0.793272 0.977382 -1.102615 38 6 0 1.732907 1.553981 -1.958490 39 6 0 2.215025 2.841902 -1.726012 40 6 0 1.743528 3.559262 -0.625889 41 6 0 0.794135 2.988987 0.220708 42 1 0 0.415501 3.563768 1.063096 43 1 0 2.097559 4.569278 -0.435326 44 1 0 2.942957 3.286390 -2.399924 45 1 0 2.085102 0.984990 -2.814487 46 1 0 0.436938 -0.020925 -1.325578 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2814389 0.1757949 0.1345911 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.3830852831 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.27D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999968 0.000715 0.002367 -0.007635 Ang= 0.92 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12311696 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.000336700 0.002510341 -0.003548587 2 6 0.000701942 -0.000821212 0.002642657 3 6 0.003017744 0.001005817 0.003883486 4 6 -0.003762347 -0.001974384 -0.002420524 5 6 -0.001109377 -0.001985536 0.003155138 6 6 -0.000041144 0.000700252 -0.001066388 7 6 0.001270411 0.000114690 -0.000026116 8 8 -0.000103669 -0.000396627 0.000162413 9 8 -0.000924957 0.000394516 -0.000310527 10 6 0.000480673 -0.000698459 -0.000590615 11 1 -0.000312637 -0.000395346 -0.000341007 12 1 -0.000033239 -0.000021403 -0.000202845 13 1 -0.000015300 -0.000205021 0.000004257 14 6 0.000433120 0.001521125 -0.000440446 15 8 0.000695686 -0.000048931 -0.000363719 16 8 0.000080429 -0.000595158 -0.000147700 17 6 -0.000203611 0.000093992 -0.000400252 18 1 -0.000168700 0.000048478 0.000008743 19 1 -0.000044122 -0.000027232 -0.000024259 20 1 -0.000043572 0.000109923 0.000080013 21 1 -0.000354112 0.000354583 -0.000312071 22 6 -0.000020113 -0.000817698 0.000103216 23 6 -0.000360114 0.000359121 0.000688331 24 6 -0.000048343 -0.000011514 -0.000199349 25 6 -0.000047467 0.000071996 0.000002731 26 6 0.000037927 0.000083836 -0.000044657 27 6 0.000750192 0.000043443 0.000345160 28 1 -0.000145073 0.000161652 -0.000287362 29 1 0.000009187 0.000027581 -0.000009140 30 1 -0.000011452 0.000023349 0.000076239 31 1 -0.000012561 0.000005170 -0.000075069 32 1 -0.000056805 -0.000036870 -0.000338844 33 1 0.000067582 0.000041982 0.000228278 34 1 0.000293952 -0.000160780 -0.000018687 35 1 -0.000335440 0.000662000 0.000245384 36 6 0.000113095 -0.000119529 -0.000751550 37 6 -0.000000848 -0.000050814 0.000025468 38 6 -0.000068622 0.000104925 -0.000029813 39 6 0.000155878 0.000103308 0.000090915 40 6 -0.000177065 0.000018047 0.000032924 41 6 -0.000030925 0.000037436 0.000186716 42 1 -0.000041961 -0.000031583 -0.000077321 43 1 -0.000016905 0.000026550 0.000067662 44 1 -0.000009014 -0.000013578 -0.000002578 45 1 0.000002822 -0.000014149 -0.000010031 46 1 0.000052156 -0.000198288 0.000009727 ------------------------------------------------------------------- Cartesian Forces: Max 0.003883486 RMS 0.000875485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004424964 RMS 0.000564248 Search for a saddle point. Step number 75 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02185 0.00057 0.00075 0.00301 0.00700 Eigenvalues --- 0.00818 0.01197 0.01401 0.01486 0.01552 Eigenvalues --- 0.01717 0.01775 0.01897 0.01946 0.02012 Eigenvalues --- 0.02106 0.02124 0.02137 0.02139 0.02145 Eigenvalues --- 0.02152 0.02153 0.02155 0.02157 0.02167 Eigenvalues --- 0.02177 0.02238 0.02247 0.02298 0.02334 Eigenvalues --- 0.02463 0.02578 0.02850 0.03412 0.04005 Eigenvalues --- 0.04634 0.05131 0.05646 0.06409 0.06745 Eigenvalues --- 0.07253 0.07879 0.08125 0.09374 0.10167 Eigenvalues --- 0.10189 0.10635 0.10644 0.13479 0.15631 Eigenvalues --- 0.15947 0.15990 0.15993 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16012 Eigenvalues --- 0.16013 0.16026 0.16027 0.16041 0.16050 Eigenvalues --- 0.16120 0.16264 0.17610 0.20222 0.21153 Eigenvalues --- 0.22001 0.22011 0.22037 0.22045 0.23543 Eigenvalues --- 0.23838 0.24694 0.24922 0.25117 0.25169 Eigenvalues --- 0.25633 0.26785 0.28359 0.29447 0.31582 Eigenvalues --- 0.31966 0.32617 0.34394 0.34430 0.34443 Eigenvalues --- 0.34453 0.34466 0.34469 0.34755 0.34762 Eigenvalues --- 0.34778 0.34785 0.34889 0.35149 0.35153 Eigenvalues --- 0.35175 0.35178 0.35183 0.35187 0.35193 Eigenvalues --- 0.35273 0.35475 0.36045 0.36159 0.37843 Eigenvalues --- 0.39216 0.40055 0.40667 0.41617 0.41750 Eigenvalues --- 0.42031 0.42187 0.45021 0.45344 0.45717 Eigenvalues --- 0.45937 0.46393 0.46415 0.46470 0.46710 Eigenvalues --- 0.47304 0.54884 0.55312 0.61740 0.64659 Eigenvalues --- 0.96877 0.97805 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D13 D6 1 -0.70952 -0.33363 -0.22338 0.19627 -0.18302 D14 A24 D25 D28 A23 1 0.17972 -0.17539 0.14754 0.12923 0.10212 RFO step: Lambda0=9.918762735D-06 Lambda=-7.34692738D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05036356 RMS(Int)= 0.00492277 Iteration 2 RMS(Cart)= 0.01348742 RMS(Int)= 0.00099486 Iteration 3 RMS(Cart)= 0.00021972 RMS(Int)= 0.00098676 Iteration 4 RMS(Cart)= 0.00000465 RMS(Int)= 0.00098676 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00098676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68532 0.00399 0.00000 0.00789 0.00714 2.69246 R2 3.44665 0.00122 0.00000 0.03480 0.03498 3.48163 R3 2.05823 0.00002 0.00000 -0.00011 -0.00011 2.05812 R4 2.85937 0.00003 0.00000 -0.00021 -0.00021 2.85916 R5 2.67986 0.00044 0.00000 -0.00094 -0.00174 2.67812 R6 2.05928 -0.00011 0.00000 -0.00059 -0.00059 2.05869 R7 2.60576 -0.00442 0.00000 -0.00523 -0.00553 2.60023 R8 2.06254 0.00009 0.00000 -0.00017 -0.00017 2.06237 R9 6.84914 0.00018 0.00000 -0.21259 -0.21215 6.63699 R10 2.06231 -0.00058 0.00000 -0.00083 -0.00083 2.06148 R11 2.74588 -0.00011 0.00000 0.00108 0.00108 2.74695 R12 2.40459 0.00005 0.00000 -0.00641 -0.00583 2.39876 R13 2.67503 0.00020 0.00000 -0.00269 -0.00269 2.67235 R14 2.81762 0.00118 0.00000 -0.00135 -0.00135 2.81628 R15 2.29917 0.00009 0.00000 -0.00084 -0.00084 2.29834 R16 2.54274 0.00098 0.00000 0.00047 0.00047 2.54321 R17 2.71378 0.00137 0.00000 0.00191 0.00191 2.71570 R18 2.05988 0.00019 0.00000 0.00019 0.00019 2.06008 R19 2.06630 -0.00009 0.00000 -0.00020 -0.00020 2.06611 R20 2.06617 -0.00010 0.00000 -0.00013 -0.00013 2.06604 R21 2.32056 0.00051 0.00000 0.00042 0.00042 2.32097 R22 2.58102 -0.00008 0.00000 -0.00038 -0.00038 2.58063 R23 2.70627 -0.00056 0.00000 -0.00015 -0.00015 2.70611 R24 2.06201 -0.00005 0.00000 -0.00012 -0.00012 2.06189 R25 2.06585 -0.00002 0.00000 0.00027 0.00027 2.06612 R26 2.07015 0.00013 0.00000 -0.00035 -0.00035 2.06980 R27 2.66315 0.00051 0.00000 0.00081 0.00081 2.66397 R28 2.66406 0.00066 0.00000 0.00102 0.00102 2.66507 R29 2.62702 -0.00000 0.00000 0.00002 0.00002 2.62704 R30 2.05011 0.00005 0.00000 0.00007 0.00007 2.05018 R31 2.64155 0.00003 0.00000 -0.00001 -0.00001 2.64153 R32 2.05232 0.00002 0.00000 0.00011 0.00011 2.05244 R33 2.64121 0.00014 0.00000 0.00001 0.00001 2.64122 R34 2.05352 0.00001 0.00000 0.00005 0.00005 2.05357 R35 2.62799 0.00021 0.00000 0.00046 0.00046 2.62845 R36 2.05307 0.00002 0.00000 0.00009 0.00009 2.05316 R37 2.05399 -0.00025 0.00000 -0.00071 -0.00071 2.05328 R38 2.64605 -0.00006 0.00000 0.00003 0.00003 2.64608 R39 2.65713 0.00005 0.00000 0.00034 0.00034 2.65747 R40 2.63744 0.00012 0.00000 0.00015 0.00015 2.63759 R41 2.04694 0.00017 0.00000 0.00031 0.00031 2.04725 R42 2.63562 0.00005 0.00000 -0.00004 -0.00004 2.63559 R43 2.05322 0.00000 0.00000 -0.00005 -0.00005 2.05318 R44 2.63695 0.00016 0.00000 0.00028 0.00028 2.63723 R45 2.05417 -0.00001 0.00000 -0.00005 -0.00005 2.05412 R46 2.63431 -0.00001 0.00000 -0.00016 -0.00016 2.63415 R47 2.05432 0.00001 0.00000 0.00000 0.00000 2.05432 R48 2.05568 0.00004 0.00000 0.00007 0.00007 2.05575 A1 1.71713 -0.00043 0.00000 -0.00122 -0.00104 1.71609 A2 1.89408 0.00009 0.00000 -0.00212 -0.00260 1.89148 A3 2.26416 0.00004 0.00000 0.00636 0.00685 2.27102 A4 1.70270 0.00026 0.00000 0.01114 0.01157 1.71427 A5 1.90620 0.00038 0.00000 -0.01113 -0.01177 1.89443 A6 1.89210 -0.00025 0.00000 -0.00159 -0.00154 1.89056 A7 2.29832 0.00080 0.00000 -0.00374 -0.00280 2.29552 A8 1.95396 -0.00041 0.00000 -0.00062 -0.00095 1.95301 A9 1.97181 -0.00032 0.00000 0.00184 0.00117 1.97298 A10 2.33975 -0.00141 0.00000 -0.01984 -0.01761 2.32214 A11 1.95736 0.00086 0.00000 0.00828 0.00708 1.96444 A12 1.97964 0.00054 0.00000 0.00941 0.00817 1.98782 A13 1.14572 0.00071 0.00000 0.03780 0.03802 1.18375 A14 1.99840 -0.00047 0.00000 0.00347 0.00266 2.00106 A15 2.28989 0.00037 0.00000 -0.00152 -0.00079 2.28910 A16 1.83953 0.00004 0.00000 -0.01969 -0.01980 1.81973 A17 1.85013 -0.00039 0.00000 -0.00170 -0.00185 1.84829 A18 1.98948 0.00006 0.00000 -0.00394 -0.00405 1.98543 A19 1.60643 0.00041 0.00000 0.04076 0.04081 1.64724 A20 1.23523 0.00101 0.00000 0.05590 0.05333 1.28856 A21 2.83866 0.00140 0.00000 0.09218 0.08937 2.92804 A22 2.15857 -0.00131 0.00000 -0.01838 -0.01865 2.13991 A23 1.86177 0.00181 0.00000 0.00074 0.00082 1.86260 A24 2.26099 -0.00048 0.00000 0.01671 0.01681 2.27781 A25 2.19249 -0.00034 0.00000 -0.00357 -0.00357 2.18892 A26 1.93744 0.00112 0.00000 0.00119 0.00119 1.93863 A27 2.15300 -0.00077 0.00000 0.00241 0.00241 2.15542 A28 2.00156 0.00207 0.00000 0.00364 0.00364 2.00520 A29 1.83251 0.00084 0.00000 0.00257 0.00257 1.83508 A30 1.93061 0.00009 0.00000 0.00003 0.00003 1.93064 A31 1.93113 0.00008 0.00000 -0.00037 -0.00037 1.93076 A32 1.93252 -0.00036 0.00000 -0.00072 -0.00072 1.93180 A33 1.93235 -0.00035 0.00000 -0.00069 -0.00069 1.93166 A34 1.90424 -0.00027 0.00000 -0.00074 -0.00074 1.90350 A35 2.18552 0.00068 0.00000 -0.00214 -0.00215 2.18337 A36 1.94614 -0.00088 0.00000 0.00146 0.00145 1.94759 A37 2.15031 0.00016 0.00000 0.00099 0.00099 2.15130 A38 2.00415 -0.00045 0.00000 -0.00113 -0.00113 2.00302 A39 1.84137 -0.00021 0.00000 -0.00111 -0.00111 1.84026 A40 1.93916 0.00000 0.00000 -0.00051 -0.00051 1.93865 A41 1.93711 -0.00005 0.00000 0.00082 0.00082 1.93793 A42 1.92949 0.00012 0.00000 -0.00040 -0.00040 1.92909 A43 1.92117 0.00004 0.00000 0.00080 0.00080 1.92196 A44 1.89554 0.00009 0.00000 0.00039 0.00039 1.89592 A45 2.12913 -0.00053 0.00000 -0.00325 -0.00325 2.12587 A46 2.08050 0.00068 0.00000 0.00303 0.00302 2.08352 A47 2.06957 -0.00015 0.00000 -0.00031 -0.00031 2.06926 A48 2.10394 0.00007 0.00000 0.00038 0.00038 2.10431 A49 2.07980 -0.00001 0.00000 -0.00024 -0.00025 2.07955 A50 2.09873 -0.00006 0.00000 0.00008 0.00007 2.09881 A51 2.09779 0.00004 0.00000 0.00000 0.00000 2.09779 A52 2.08910 -0.00002 0.00000 0.00008 0.00008 2.08918 A53 2.09630 -0.00002 0.00000 -0.00008 -0.00008 2.09622 A54 2.09353 0.00009 0.00000 -0.00011 -0.00011 2.09342 A55 2.09481 -0.00006 0.00000 0.00001 0.00001 2.09482 A56 2.09479 -0.00003 0.00000 0.00011 0.00011 2.09491 A57 2.09405 0.00008 0.00000 0.00065 0.00065 2.09470 A58 2.09758 -0.00007 0.00000 -0.00031 -0.00031 2.09727 A59 2.09151 -0.00002 0.00000 -0.00033 -0.00033 2.09118 A60 2.10696 -0.00012 0.00000 -0.00052 -0.00052 2.10644 A61 2.08047 0.00010 0.00000 0.00046 0.00046 2.08093 A62 2.09543 0.00002 0.00000 -0.00006 -0.00006 2.09537 A63 2.20609 -0.00002 0.00000 0.00139 0.00139 2.20748 A64 2.01196 -0.00009 0.00000 -0.00108 -0.00108 2.01088 A65 2.06276 0.00012 0.00000 -0.00002 -0.00002 2.06273 A66 2.10307 -0.00011 0.00000 -0.00011 -0.00011 2.10296 A67 2.11313 -0.00005 0.00000 -0.00125 -0.00125 2.11187 A68 2.06690 0.00016 0.00000 0.00135 0.00135 2.06826 A69 2.10832 0.00004 0.00000 0.00008 0.00008 2.10840 A70 2.07717 -0.00003 0.00000 0.00001 0.00001 2.07718 A71 2.09770 -0.00001 0.00000 -0.00009 -0.00009 2.09761 A72 2.08212 0.00001 0.00000 0.00005 0.00005 2.08217 A73 2.10104 0.00000 0.00000 -0.00009 -0.00009 2.10095 A74 2.09998 -0.00001 0.00000 0.00003 0.00003 2.10001 A75 2.09278 -0.00006 0.00000 -0.00014 -0.00014 2.09265 A76 2.10110 0.00005 0.00000 0.00014 0.00014 2.10123 A77 2.08911 0.00001 0.00000 0.00003 0.00003 2.08914 A78 2.11707 -0.00000 0.00000 0.00009 0.00009 2.11716 A79 2.08187 0.00001 0.00000 -0.00022 -0.00022 2.08165 A80 2.08425 -0.00001 0.00000 0.00013 0.00013 2.08437 D1 1.28301 0.00048 0.00000 -0.03087 -0.03180 1.25121 D2 -1.46225 0.00038 0.00000 -0.02331 -0.02394 -1.48619 D3 3.04455 0.00062 0.00000 -0.01978 -0.02030 3.02425 D4 0.29929 0.00052 0.00000 -0.01222 -0.01244 0.28685 D5 -0.87625 0.00034 0.00000 -0.01757 -0.01807 -0.89431 D6 2.66168 0.00025 0.00000 -0.01002 -0.01021 2.65148 D7 -1.26891 0.00007 0.00000 0.03702 0.03592 -1.23299 D8 1.81283 0.00034 0.00000 0.02271 0.02232 1.83515 D9 3.09286 0.00001 0.00000 0.03716 0.03641 3.12927 D10 -0.10859 0.00028 0.00000 0.02284 0.02282 -0.08578 D11 1.12835 0.00007 0.00000 0.03730 0.03659 1.16494 D12 -2.07310 0.00033 0.00000 0.02298 0.02299 -2.05011 D13 1.46100 0.00004 0.00000 0.01067 0.01070 1.47169 D14 -1.75642 0.00023 0.00000 0.01530 0.01532 -1.74110 D15 -0.62241 0.00023 0.00000 0.01986 0.01996 -0.60244 D16 2.44336 0.00042 0.00000 0.02448 0.02459 2.46795 D17 -2.45914 -0.00013 0.00000 0.01270 0.01257 -2.44657 D18 0.60663 0.00006 0.00000 0.01732 0.01720 0.62382 D19 0.49449 0.00026 0.00000 -0.02633 -0.02667 0.46782 D20 -2.51394 0.00026 0.00000 -0.00548 -0.00552 -2.51945 D21 -3.04655 0.00034 0.00000 -0.03439 -0.03498 -3.08153 D22 0.22822 0.00034 0.00000 -0.01354 -0.01383 0.21439 D23 -1.10931 0.00044 0.00000 0.01376 0.01445 -1.09485 D24 -2.79435 -0.00009 0.00000 0.02284 0.02283 -2.77151 D25 0.46744 0.00035 0.00000 0.04505 0.04513 0.51257 D26 1.89785 0.00046 0.00000 -0.00738 -0.00701 1.89085 D27 0.21282 -0.00007 0.00000 0.00169 0.00137 0.21419 D28 -2.80858 0.00037 0.00000 0.02391 0.02367 -2.78491 D29 0.61897 0.00085 0.00000 0.00955 0.00599 0.62496 D30 -2.56604 0.00078 0.00000 -0.01597 -0.00869 -2.57473 D31 2.54465 0.00040 0.00000 0.02564 0.02059 2.56524 D32 -0.64036 0.00034 0.00000 0.00012 0.00591 -0.63445 D33 -1.62359 0.00030 0.00000 0.01037 0.00537 -1.61821 D34 1.47459 0.00023 0.00000 -0.01515 -0.00931 1.46528 D35 0.51468 -0.00035 0.00000 -0.00591 -0.00598 0.50870 D36 -2.72420 -0.00041 0.00000 -0.01225 -0.01231 -2.73652 D37 1.76072 0.00027 0.00000 0.04292 0.04300 1.80372 D38 -1.47816 0.00021 0.00000 0.03658 0.03666 -1.44150 D39 -2.50721 0.00011 0.00000 0.01582 0.01580 -2.49140 D40 0.53710 0.00005 0.00000 0.00948 0.00947 0.54656 D41 0.43890 0.00082 0.00000 -0.02552 -0.02322 0.41568 D42 -2.62830 0.00042 0.00000 -0.00671 -0.00503 -2.63333 D43 0.30110 -0.00007 0.00000 -0.15059 -0.15168 0.14942 D44 -2.76611 -0.00047 0.00000 -0.13178 -0.13349 -2.89959 D45 -1.66865 -0.00083 0.00000 0.01332 0.01266 -1.65599 D46 1.52472 -0.00020 0.00000 0.00673 0.00607 1.53079 D47 -1.52275 0.00005 0.00000 0.14278 0.14344 -1.37931 D48 1.67062 0.00069 0.00000 0.13619 0.13685 1.80747 D49 -0.22407 -0.00051 0.00000 -0.09627 -0.09644 -0.32051 D50 2.94107 -0.00062 0.00000 -0.09776 -0.09793 2.84314 D51 2.85292 -0.00026 0.00000 -0.11341 -0.11324 2.73968 D52 -0.26513 -0.00036 0.00000 -0.11490 -0.11473 -0.37986 D53 3.12967 0.00004 0.00000 -0.00768 -0.00768 3.12199 D54 0.01099 -0.00007 0.00000 -0.00904 -0.00904 0.00195 D55 3.12685 0.00001 0.00000 0.00343 0.00343 3.13027 D56 -1.07093 0.00013 0.00000 0.00409 0.00409 -1.06684 D57 1.04138 -0.00010 0.00000 0.00294 0.00294 1.04431 D58 3.09486 -0.00029 0.00000 0.00096 0.00097 3.09582 D59 0.00381 0.00031 0.00000 -0.00536 -0.00537 -0.00155 D60 -3.02122 -0.00011 0.00000 -0.02992 -0.02992 -3.05113 D61 -0.92963 -0.00009 0.00000 -0.03135 -0.03135 -0.96097 D62 1.18146 -0.00001 0.00000 -0.03064 -0.03064 1.15081 D63 3.05271 0.00004 0.00000 -0.00548 -0.00547 3.04723 D64 -0.04842 -0.00019 0.00000 -0.01167 -0.01166 -0.06007 D65 0.00782 0.00006 0.00000 0.00063 0.00063 0.00845 D66 -3.09331 -0.00017 0.00000 -0.00555 -0.00555 -3.09886 D67 -3.07905 0.00009 0.00000 0.00802 0.00803 -3.07102 D68 0.08988 0.00018 0.00000 0.01290 0.01291 0.10279 D69 -0.03141 0.00001 0.00000 0.00172 0.00172 -0.02969 D70 3.13752 0.00010 0.00000 0.00661 0.00660 -3.13906 D71 0.01593 -0.00011 0.00000 -0.00352 -0.00352 0.01242 D72 -3.12833 -0.00011 0.00000 -0.00211 -0.00211 -3.13043 D73 3.11662 0.00012 0.00000 0.00272 0.00273 3.11935 D74 -0.02764 0.00013 0.00000 0.00414 0.00414 -0.02350 D75 -0.01655 0.00010 0.00000 0.00407 0.00407 -0.01248 D76 3.13601 0.00006 0.00000 0.00328 0.00328 3.13930 D77 3.12772 0.00009 0.00000 0.00265 0.00265 3.13037 D78 -0.00290 0.00006 0.00000 0.00187 0.00187 -0.00104 D79 -0.00692 -0.00004 0.00000 -0.00174 -0.00174 -0.00866 D80 -3.13854 -0.00006 0.00000 -0.00235 -0.00234 -3.14088 D81 3.12370 0.00000 0.00000 -0.00095 -0.00095 3.12275 D82 -0.00792 -0.00002 0.00000 -0.00156 -0.00156 -0.00947 D83 0.03114 -0.00002 0.00000 -0.00116 -0.00116 0.02998 D84 -3.13803 -0.00011 0.00000 -0.00608 -0.00608 3.13908 D85 -3.12039 0.00001 0.00000 -0.00056 -0.00056 -3.12095 D86 -0.00637 -0.00008 0.00000 -0.00548 -0.00547 -0.01185 D87 3.07601 0.00022 0.00000 0.00590 0.00591 3.08191 D88 -0.05130 0.00019 0.00000 0.00659 0.00659 -0.04472 D89 0.01221 0.00003 0.00000 0.00120 0.00120 0.01341 D90 -3.11510 0.00000 0.00000 0.00188 0.00188 -3.11322 D91 -3.09708 -0.00024 0.00000 -0.00662 -0.00662 -3.10369 D92 0.04312 -0.00017 0.00000 -0.00457 -0.00457 0.03855 D93 -0.02472 -0.00007 0.00000 -0.00233 -0.00233 -0.02704 D94 3.11548 -0.00000 0.00000 -0.00028 -0.00028 3.11520 D95 0.00237 0.00003 0.00000 0.00093 0.00093 0.00330 D96 -3.13706 -0.00001 0.00000 -0.00026 -0.00026 -3.13733 D97 3.13005 0.00006 0.00000 0.00025 0.00025 3.13030 D98 -0.00938 0.00002 0.00000 -0.00095 -0.00095 -0.01033 D99 -0.00498 -0.00006 0.00000 -0.00197 -0.00197 -0.00695 D100 -3.13602 -0.00003 0.00000 -0.00145 -0.00145 -3.13747 D101 3.13443 -0.00002 0.00000 -0.00077 -0.00077 3.13366 D102 0.00339 0.00001 0.00000 -0.00024 -0.00024 0.00314 D103 -0.00730 0.00002 0.00000 0.00085 0.00085 -0.00644 D104 -3.12764 -0.00001 0.00000 -0.00083 -0.00083 -3.12847 D105 3.12375 -0.00000 0.00000 0.00033 0.00033 3.12408 D106 0.00341 -0.00004 0.00000 -0.00136 -0.00136 0.00205 D107 0.02250 0.00004 0.00000 0.00131 0.00131 0.02381 D108 -3.11770 -0.00003 0.00000 -0.00074 -0.00073 -3.11843 D109 -3.14020 0.00008 0.00000 0.00299 0.00299 -3.13721 D110 0.00279 0.00001 0.00000 0.00094 0.00094 0.00373 Item Value Threshold Converged? Maximum Force 0.004425 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.270863 0.001800 NO RMS Displacement 0.060505 0.001200 NO Predicted change in Energy=-4.472000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437963 -0.230051 -0.372729 2 6 0 0.331553 -0.688060 0.972234 3 6 0 1.276382 -0.730908 2.027658 4 6 0 2.394220 0.016851 2.318550 5 6 0 2.714883 -1.721295 -0.716442 6 6 0 1.493197 -1.587771 -1.034174 7 6 0 0.606338 -2.457824 -1.857286 8 8 0 -0.608176 -2.483224 -1.797977 9 8 0 1.326809 -3.249096 -2.673384 10 6 0 0.551295 -4.142820 -3.488887 11 1 0 1.281478 -4.690030 -4.085388 12 1 0 -0.028865 -4.827902 -2.864817 13 1 0 -0.131097 -3.582007 -4.133199 14 6 0 4.014182 -1.653237 -0.162372 15 8 0 4.852716 -0.797129 -0.431506 16 8 0 4.256262 -2.699733 0.680918 17 6 0 5.576102 -2.730157 1.235679 18 1 0 5.632643 -3.662387 1.799827 19 1 0 6.334187 -2.712075 0.448036 20 1 0 5.742609 -1.876330 1.901197 21 1 0 3.107438 -0.471064 2.984353 22 6 0 2.723091 1.401228 2.021276 23 6 0 1.726923 2.390385 1.892824 24 6 0 2.074265 3.725239 1.719359 25 6 0 3.419695 4.099010 1.655569 26 6 0 4.419542 3.130527 1.781397 27 6 0 4.075957 1.797467 1.980248 28 1 0 4.852693 1.043720 2.075812 29 1 0 5.466421 3.417141 1.733021 30 1 0 3.688061 5.142996 1.517765 31 1 0 1.295290 4.477066 1.632347 32 1 0 0.683468 2.101795 1.963148 33 1 0 1.155672 -1.610679 2.662081 34 1 0 -0.475862 -1.409364 1.093159 35 1 0 -0.484257 -0.481120 -0.894873 36 6 0 0.949598 1.085682 -0.917018 37 6 0 2.285255 1.416116 -1.176864 38 6 0 2.612112 2.647201 -1.747579 39 6 0 1.618780 3.572825 -2.066449 40 6 0 0.283128 3.254512 -1.816844 41 6 0 -0.044603 2.018652 -1.261601 42 1 0 -1.089704 1.769910 -1.090361 43 1 0 -0.506363 3.957770 -2.069661 44 1 0 1.880848 4.527996 -2.514248 45 1 0 3.655940 2.877106 -1.942604 46 1 0 3.085604 0.720836 -0.953956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424788 0.000000 3 C 2.591459 1.417200 0.000000 4 C 3.336298 2.562042 1.375981 0.000000 5 C 2.743412 3.098301 3.252728 3.512144 0.000000 6 C 1.842398 2.486880 3.186854 3.824580 1.269369 7 C 2.682393 3.348695 4.303950 5.172827 2.507979 8 O 2.864004 3.432167 4.610601 5.675433 3.576726 9 O 3.898422 4.565083 5.333255 6.060131 2.844388 10 C 5.003303 5.646704 6.526804 7.377368 4.269818 11 H 5.864023 6.519024 7.283132 8.025170 4.713580 12 H 5.250587 5.656073 6.513474 7.497351 4.668477 13 H 5.069572 5.886800 6.932958 7.807308 4.820381 14 C 3.854743 3.972488 3.625255 3.401242 1.414144 15 O 4.451412 4.735325 4.340742 3.777510 2.346402 16 O 4.667859 4.419846 3.817024 3.678161 2.299088 17 C 5.936158 5.634258 4.807476 4.340857 3.607652 18 H 6.594363 6.134581 5.255710 4.928818 4.314252 19 H 6.449771 6.356338 5.656997 5.144823 3.928997 20 H 6.001686 5.617338 4.612501 3.869112 4.005396 21 H 4.295833 3.435295 2.082199 1.090887 3.925948 22 C 3.689735 3.344408 2.576627 1.453625 4.152749 23 C 3.696057 3.503051 3.156522 2.502037 4.968929 24 C 4.764309 4.803378 4.537500 3.770085 6.000688 25 C 5.634314 5.737561 5.297202 4.260888 6.324489 26 C 5.637970 5.652256 4.985055 3.753057 5.717100 27 C 4.783548 4.605920 3.772605 2.472505 4.637494 28 H 5.206505 4.965648 3.992697 2.675346 4.473503 29 H 6.559084 6.618032 5.903350 4.619874 6.322528 30 H 6.557953 6.750183 6.370160 5.347209 7.284041 31 H 5.187706 5.295570 5.222989 4.644571 6.778771 32 H 3.309698 2.981450 2.894808 2.720289 5.091451 33 H 3.410471 2.094274 1.091358 2.073854 3.722606 34 H 2.091574 1.089413 2.098559 3.431186 3.681414 35 H 1.089110 2.048038 3.421028 4.342775 3.435749 36 C 1.513002 2.664097 3.475327 3.701112 3.321984 37 C 2.601727 3.586521 3.987041 3.766661 3.199988 38 C 3.859497 4.870554 5.239103 4.847640 4.489718 39 C 4.327226 5.389405 5.949879 5.698638 5.572402 40 C 3.775132 4.829614 5.625861 5.660445 5.646501 41 C 2.465690 3.529561 4.486011 4.772058 4.679654 42 H 2.616985 3.509400 4.644835 5.179925 5.177182 43 H 4.616186 5.615956 6.476874 6.572717 6.667789 44 H 5.413597 6.462439 6.974981 6.630982 6.556017 45 H 4.740708 5.679634 5.868819 5.284925 4.851222 46 H 2.872632 3.644172 3.777679 3.418026 2.481502 6 7 8 9 10 6 C 0.000000 7 C 1.490310 0.000000 8 O 2.408526 1.216227 0.000000 9 O 2.339807 1.345811 2.257668 0.000000 10 C 3.666207 2.346138 2.637766 1.437084 0.000000 11 H 4.356461 3.225368 3.697707 2.017945 1.090147 12 H 4.020744 2.652522 2.640316 2.089768 1.093337 13 H 4.027314 2.643364 2.624536 2.089828 1.093301 14 C 2.668275 3.890179 4.972954 4.009230 5.408819 15 O 3.503525 4.777287 5.876350 4.844603 6.248476 16 O 3.436937 4.452297 5.463932 4.487186 5.761646 17 C 4.809095 5.859961 6.892701 5.797117 7.040300 18 H 5.428683 6.331602 7.299481 6.222590 7.349926 19 H 5.186154 6.179595 7.300229 5.924988 7.140605 20 H 5.172734 6.391057 7.374596 6.504657 7.819190 21 H 4.472289 5.800361 6.381634 6.549664 7.868831 22 C 4.447755 5.866529 6.385373 6.753884 8.112649 23 C 4.944458 6.230904 6.544215 7.267331 8.545624 24 C 6.012292 7.292288 7.623132 8.276245 9.557804 25 C 6.579179 7.952811 8.454379 8.781496 10.130199 26 C 6.225212 7.681809 8.342904 8.373151 9.779611 27 C 5.217013 6.698688 7.385147 7.394721 8.810318 28 H 5.280433 6.764732 7.567474 7.308556 8.738885 29 H 6.963693 8.427688 9.175128 8.999528 10.420163 30 H 7.525493 8.869073 9.360076 9.673079 11.006010 31 H 6.628103 7.793901 7.989739 8.844993 10.054004 32 H 4.822084 5.949100 6.069333 7.109385 8.290801 33 H 3.711705 4.630778 4.874896 5.583985 6.679178 34 H 2.904232 3.312937 3.086964 4.563013 5.433413 35 H 2.270332 2.454179 2.199857 3.755630 4.605358 36 C 2.730672 3.682168 3.992472 4.692271 5.840410 37 C 3.109831 4.276581 4.895158 4.992234 6.265289 38 C 4.438006 5.486022 6.057561 6.105361 7.306402 39 C 5.264324 6.118620 6.458106 6.855087 7.917956 40 C 5.052181 5.721615 5.806581 6.642277 7.588687 41 C 3.927191 4.562609 4.568609 5.623439 6.578726 42 H 4.236574 4.619358 4.338403 5.791021 6.588337 43 H 5.985273 6.514833 6.447525 7.460826 8.291707 44 H 6.304244 7.131455 7.474322 7.798426 8.826137 45 H 5.043593 6.145635 6.851039 6.594637 7.830018 46 H 2.805683 4.131179 4.962094 4.670134 6.041834 11 12 13 14 15 11 H 0.000000 12 H 1.796052 0.000000 13 H 1.795931 1.780871 0.000000 14 C 5.663907 5.807576 6.055655 0.000000 15 O 6.423338 6.782180 6.804150 1.228207 0.000000 16 O 5.960563 5.955137 6.572903 1.365612 2.283231 17 C 7.113273 7.254671 7.881790 2.356671 2.653185 18 H 7.390835 7.427651 8.272119 3.241346 3.714409 19 H 7.070652 7.479315 7.971474 2.622243 2.575921 20 H 7.978585 8.045905 8.592071 2.701027 2.719943 21 H 8.432974 7.939221 8.415796 3.481609 3.849729 22 C 8.744886 8.381481 8.417635 3.970515 3.922272 23 C 9.277377 8.821656 8.685312 5.079986 5.033224 24 C 10.253797 9.929454 9.618310 6.019318 5.726938 25 C 10.713440 10.583772 10.252608 6.061903 5.511952 26 C 10.267800 10.232899 10.037373 5.179473 4.528914 27 C 9.310675 9.177131 9.165821 4.062264 3.626547 28 H 9.142749 9.094800 9.208004 3.603630 3.110526 29 H 10.820992 10.923325 10.711340 5.604484 4.777226 30 H 11.570453 11.508318 11.074522 7.008423 6.359337 31 H 10.804089 10.419228 10.011231 6.942190 6.688191 32 H 9.114346 8.475693 8.374638 5.450849 5.614335 33 H 7.417990 6.503865 7.191505 4.018760 4.888792 34 H 6.377175 5.248979 5.670454 4.668653 5.576125 35 H 5.568854 4.794015 4.497440 4.705993 5.366363 36 C 6.596026 6.302522 5.770532 4.178856 4.360622 37 C 6.837551 6.869651 6.289666 3.665966 3.470716 38 C 7.814787 8.006257 7.212448 4.792957 4.314599 39 C 8.512618 8.597926 7.650172 6.056003 5.676960 40 C 8.322184 8.156041 7.230150 6.383105 6.262275 41 C 7.398559 7.031774 6.294515 5.582544 5.709764 42 H 7.504900 6.914131 6.230634 6.215204 6.506623 43 H 9.057813 8.834496 7.826062 7.453621 7.349309 44 H 9.370151 9.555247 8.511232 6.949106 6.444127 45 H 8.215299 8.590426 7.801313 4.880734 4.149180 46 H 6.506782 6.643780 6.242532 2.669285 2.387437 16 17 18 19 20 16 O 0.000000 17 C 1.432013 0.000000 18 H 2.018188 1.091105 0.000000 19 H 2.090970 1.093344 1.795158 0.000000 20 H 2.091961 1.095290 1.792308 1.777670 0.000000 21 H 3.404787 3.775668 4.238432 4.676210 3.176810 22 C 4.578761 5.081848 5.844204 5.695117 4.458059 23 C 5.811676 6.439563 7.204120 7.024912 5.859237 24 C 6.864381 7.359956 8.200338 7.823183 6.698312 25 C 6.919010 7.173837 8.072003 7.506216 6.415680 26 C 5.935456 5.998588 6.900408 6.291241 5.180103 27 C 4.684610 4.827442 5.680301 5.270981 4.034942 28 H 4.039171 3.933357 4.778277 4.353214 3.057635 29 H 6.323571 6.168359 7.081794 6.322301 5.303338 30 H 7.907690 8.101285 9.021958 8.357538 7.323874 31 H 7.821702 8.392065 9.224498 8.858714 7.759933 32 H 6.120755 6.914828 7.599131 7.576248 6.436165 33 H 3.837278 4.777871 4.999625 5.738648 4.657199 34 H 4.922194 6.196053 6.548994 6.963476 6.288113 35 H 5.466067 6.806275 7.402590 7.298749 6.966956 36 C 5.274163 6.371755 7.201132 6.729050 6.299905 37 C 4.927113 5.817355 6.771771 6.006339 5.680489 38 C 6.098404 6.826496 7.843378 6.884504 6.601205 39 C 7.338209 8.141992 9.132769 8.249707 7.901991 40 C 7.581401 8.552762 9.462616 8.794609 8.363928 41 C 6.673378 7.770451 8.595211 8.123521 7.659373 42 H 7.189889 8.372219 9.113341 8.807327 8.302108 43 H 8.635428 9.625488 10.522695 9.880220 9.426244 44 H 8.251772 8.966473 9.988472 9.001443 8.684742 45 H 6.192285 6.725319 7.789615 6.642824 6.459423 46 H 3.967814 4.786067 5.769174 4.929883 4.685813 21 22 23 24 25 21 H 0.000000 22 C 2.140260 0.000000 23 C 3.359337 1.409710 0.000000 24 C 4.502956 2.431698 1.390170 0.000000 25 C 4.769565 2.810165 2.416851 1.397839 0.000000 26 C 4.017483 2.434330 2.794713 2.420300 1.397672 27 C 2.663172 1.410296 2.424285 2.791261 2.415202 28 H 2.483130 2.160091 3.408435 3.877791 3.400719 29 H 4.716860 3.416556 3.881187 3.406147 2.158711 30 H 5.831438 3.896861 3.400530 2.157549 1.086700 31 H 5.440201 3.413307 2.146717 1.086102 2.157906 32 H 3.679415 2.157368 1.084909 2.151585 3.401530 33 H 2.282975 3.455288 4.114195 5.495868 6.224100 34 H 4.158974 4.358225 4.464282 5.767098 6.770070 35 H 5.286660 4.725912 4.572321 5.574379 6.536298 36 C 4.722332 3.446508 3.194009 3.896488 4.669018 37 C 4.642538 3.228006 3.268627 3.710077 4.062949 38 C 5.688594 3.971024 3.755269 3.670300 3.786999 39 C 6.639257 4.758659 4.133486 3.816155 4.168163 40 C 6.701353 4.911135 4.073438 3.991803 4.754880 41 C 5.844841 4.338044 3.636879 4.035860 4.983887 42 H 6.264285 4.935142 4.149430 4.661388 5.770574 43 H 7.630018 5.805260 4.810982 4.590249 5.413983 44 H 7.531914 5.572884 4.900547 4.313382 4.465362 45 H 5.982140 4.331371 4.320708 4.078113 3.807324 46 H 4.114775 3.073492 3.568972 4.146788 4.281740 26 27 28 29 30 26 C 0.000000 27 C 1.390914 0.000000 28 H 2.151525 1.086547 0.000000 29 H 1.086483 2.148920 2.475337 0.000000 30 H 2.157452 3.399548 4.297889 2.487464 0.000000 31 H 3.405338 3.877292 4.963833 4.304871 2.486352 32 H 3.879377 3.406155 4.302866 4.965857 4.298238 33 H 5.823013 4.539650 4.588847 6.687652 7.303054 34 H 6.711874 5.638239 5.947834 7.682141 7.775086 35 H 6.652342 5.852678 6.295487 7.583722 7.406737 36 C 4.848024 4.321447 4.918632 5.732373 5.467097 37 C 4.030594 3.649576 4.160568 4.753036 4.808173 38 C 3.994255 4.094091 4.712714 4.566669 4.248427 39 C 4.779729 5.056221 5.832057 5.409672 4.426506 40 C 5.483851 5.561155 6.396976 6.284467 5.126359 41 C 5.515858 5.247621 6.006024 6.426112 5.605282 42 H 6.360036 6.009447 6.772304 7.325820 6.403677 43 H 6.307100 6.485856 7.375372 7.101184 5.645137 44 H 5.181742 5.698666 6.483880 5.668301 4.461096 45 H 3.809920 4.090331 4.576155 4.132760 4.136357 46 H 3.881772 3.278641 3.522265 4.489788 5.101751 31 32 33 34 35 31 H 0.000000 32 H 2.475009 0.000000 33 H 6.175799 3.807092 0.000000 34 H 6.170718 3.798574 2.272433 0.000000 35 H 5.842708 4.025334 4.076420 2.194078 0.000000 36 C 4.256789 3.065724 4.485842 3.506850 2.123982 37 C 4.270961 3.591038 5.017465 4.556325 3.368860 38 C 4.062797 4.217419 6.300465 5.836187 4.483414 39 C 3.821438 4.390488 7.031514 6.260419 4.714851 40 C 3.796844 3.972073 6.670247 5.549407 3.923500 41 C 4.026667 3.306963 5.477955 4.181168 2.564497 42 H 4.519959 3.546576 5.527289 3.905425 2.339213 43 H 4.149757 4.596073 7.493956 6.229806 4.591771 44 H 4.188045 5.231371 8.062481 7.336191 5.771251 45 H 4.573053 4.969064 6.898890 6.682923 5.432923 46 H 4.899331 4.023282 4.715541 4.627360 3.767240 36 37 38 39 40 36 C 0.000000 37 C 1.400245 0.000000 38 C 2.427370 1.395751 0.000000 39 C 2.820439 2.426302 1.394692 0.000000 40 C 2.440839 2.792451 2.407860 1.395561 0.000000 41 C 1.406274 2.408000 2.772973 2.414555 1.393934 42 H 2.158002 3.394555 3.860702 3.396930 2.148601 43 H 3.420131 3.879461 3.397972 2.159728 1.087099 44 H 3.907416 3.411149 2.158685 1.086994 2.158899 45 H 3.403721 2.144674 1.086494 2.156243 3.396191 46 H 2.167256 1.083357 2.136566 3.394562 3.875301 41 42 43 44 45 41 C 0.000000 42 H 1.087857 0.000000 43 H 2.150898 2.466991 0.000000 44 H 3.401955 4.296356 2.494312 0.000000 45 H 3.859369 4.947054 4.302179 2.490616 0.000000 46 H 3.402523 4.307245 4.962334 4.287239 2.439715 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.718125 1.257719 1.008207 2 6 0 -0.609198 0.428729 2.161867 3 6 0 -0.040212 -0.856237 2.345100 4 6 0 0.963375 -1.540036 1.698141 5 6 0 -1.747597 -0.843906 -0.423460 6 6 0 -1.993352 0.285748 0.100739 7 6 0 -3.274965 1.035583 0.228173 8 8 0 -3.510307 1.893150 1.057871 9 8 0 -4.170387 0.622649 -0.687748 10 6 0 -5.448462 1.276387 -0.621702 11 1 0 -6.035439 0.836287 -1.428046 12 1 0 -5.924215 1.094844 0.345815 13 1 0 -5.337812 2.354112 -0.768581 14 6 0 -1.211485 -2.077120 -0.861151 15 8 0 -0.389962 -2.209139 -1.764569 16 8 0 -1.762733 -3.131080 -0.190189 17 6 0 -1.310496 -4.419494 -0.621616 18 1 0 -1.907571 -5.139868 -0.060303 19 1 0 -1.462748 -4.550047 -1.696407 20 1 0 -0.246845 -4.557445 -0.399628 21 1 0 0.932597 -2.622837 1.827102 22 6 0 2.147243 -1.066876 0.999856 23 6 0 2.787176 0.138054 1.354698 24 6 0 3.979984 0.511002 0.745855 25 6 0 4.550829 -0.301006 -0.238387 26 6 0 3.929063 -1.498934 -0.601519 27 6 0 2.748777 -1.887602 0.023383 28 1 0 2.263648 -2.817595 -0.260074 29 1 0 4.369968 -2.133133 -1.365613 30 1 0 5.482224 -0.005738 -0.714033 31 1 0 4.466390 1.437281 1.037460 32 1 0 2.353974 0.757113 2.133241 33 1 0 -0.596642 -1.462015 3.062374 34 1 0 -1.363465 0.671655 2.909455 35 1 0 -1.331838 2.120809 1.262357 36 6 0 0.340776 1.700773 0.022506 37 6 0 0.792273 0.984051 -1.092458 38 6 0 1.728838 1.544154 -1.962659 39 6 0 2.236062 2.823872 -1.738579 40 6 0 1.791307 3.550977 -0.633543 41 6 0 0.844090 2.997924 0.226669 42 1 0 0.486722 3.579938 1.073415 43 1 0 2.165674 4.554712 -0.448748 44 1 0 2.962367 3.254859 -2.422894 45 1 0 2.059556 0.968303 -2.822595 46 1 0 0.415161 -0.008429 -1.307943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2775365 0.1773537 0.1353061 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.2123582194 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.27D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999972 0.001384 -0.001363 0.007269 Ang= 0.86 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12353517 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.000152201 0.000438002 -0.000756055 2 6 0.000189994 -0.000169307 0.000562691 3 6 0.000470979 0.000330928 0.000879366 4 6 -0.000642995 -0.000393456 -0.000493389 5 6 -0.000583798 -0.000877828 0.000755703 6 6 0.000823559 0.000753314 0.000012712 7 6 0.000412971 0.000077671 0.000238061 8 8 -0.000002098 -0.000123217 -0.000050465 9 8 -0.000309587 0.000116573 -0.000062967 10 6 0.000164793 -0.000205730 -0.000202444 11 1 -0.000115892 -0.000143535 -0.000129193 12 1 -0.000015899 -0.000012038 -0.000075153 13 1 -0.000004814 -0.000074719 -0.000002490 14 6 -0.000267173 0.000471100 -0.000226005 15 8 0.000166408 0.000014430 -0.000214291 16 8 0.000050332 -0.000225157 0.000020239 17 6 -0.000077539 0.000051049 -0.000128157 18 1 -0.000055369 0.000018814 0.000002856 19 1 -0.000003699 -0.000010705 0.000003384 20 1 0.000007792 0.000024555 0.000030184 21 1 -0.000107727 -0.000019269 -0.000071806 22 6 -0.000003585 -0.000273290 -0.000072432 23 6 -0.000102398 0.000099565 0.000105972 24 6 -0.000001343 0.000024992 -0.000029557 25 6 -0.000042504 0.000035435 -0.000009731 26 6 0.000020167 -0.000020746 0.000008632 27 6 0.000176321 0.000046980 0.000094942 28 1 -0.000027669 0.000021142 -0.000097709 29 1 -0.000001762 0.000005229 -0.000000589 30 1 -0.000003526 0.000005837 0.000023764 31 1 -0.000013061 0.000006791 -0.000029417 32 1 -0.000056941 -0.000032054 -0.000136951 33 1 0.000049033 0.000035918 0.000051320 34 1 0.000041115 -0.000021376 -0.000097889 35 1 -0.000047844 0.000088886 0.000035068 36 6 0.000102173 -0.000120190 -0.000133936 37 6 0.000001406 -0.000049187 -0.000045096 38 6 -0.000029172 0.000056611 0.000018529 39 6 0.000066119 0.000031543 0.000032232 40 6 -0.000059846 -0.000020675 0.000024658 41 6 -0.000023382 0.000059549 0.000154790 42 1 -0.000007703 -0.000006884 -0.000032166 43 1 -0.000005283 0.000007709 0.000019118 44 1 -0.000004156 -0.000004564 0.000002306 45 1 0.000006048 -0.000007809 -0.000003157 46 1 0.000019758 -0.000010888 0.000024517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879366 RMS 0.000231366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000969094 RMS 0.000143811 Search for a saddle point. Step number 76 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 53 69 70 71 74 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02112 0.00027 0.00132 0.00236 0.00684 Eigenvalues --- 0.00781 0.01196 0.01376 0.01483 0.01544 Eigenvalues --- 0.01716 0.01771 0.01906 0.01947 0.02014 Eigenvalues --- 0.02103 0.02123 0.02137 0.02138 0.02146 Eigenvalues --- 0.02152 0.02154 0.02155 0.02157 0.02167 Eigenvalues --- 0.02177 0.02237 0.02248 0.02298 0.02335 Eigenvalues --- 0.02462 0.02575 0.02824 0.03449 0.04144 Eigenvalues --- 0.04694 0.05142 0.05647 0.06422 0.06743 Eigenvalues --- 0.07260 0.07909 0.08183 0.09419 0.10167 Eigenvalues --- 0.10191 0.10635 0.10644 0.13634 0.15616 Eigenvalues --- 0.15961 0.15993 0.15994 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16012 Eigenvalues --- 0.16013 0.16026 0.16028 0.16041 0.16057 Eigenvalues --- 0.16120 0.16284 0.17930 0.20321 0.21212 Eigenvalues --- 0.22001 0.22011 0.22037 0.22046 0.23545 Eigenvalues --- 0.23853 0.24709 0.24932 0.25123 0.25172 Eigenvalues --- 0.25650 0.26889 0.28425 0.29490 0.31599 Eigenvalues --- 0.32023 0.32645 0.34398 0.34431 0.34443 Eigenvalues --- 0.34453 0.34466 0.34470 0.34756 0.34762 Eigenvalues --- 0.34778 0.34785 0.34890 0.35149 0.35154 Eigenvalues --- 0.35175 0.35179 0.35183 0.35187 0.35197 Eigenvalues --- 0.35283 0.35477 0.36085 0.36179 0.37855 Eigenvalues --- 0.39384 0.40161 0.40742 0.41622 0.41753 Eigenvalues --- 0.42034 0.42202 0.45055 0.45344 0.45723 Eigenvalues --- 0.45937 0.46394 0.46415 0.46471 0.46718 Eigenvalues --- 0.47370 0.54891 0.55321 0.61960 0.64867 Eigenvalues --- 0.96878 0.97807 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D13 D14 1 -0.72082 -0.30236 -0.22150 0.19997 0.18339 D6 A24 D25 D28 A23 1 -0.18267 -0.18243 0.14266 0.12941 0.10569 RFO step: Lambda0=3.638429748D-08 Lambda=-6.23244945D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01161336 RMS(Int)= 0.00020667 Iteration 2 RMS(Cart)= 0.00067715 RMS(Int)= 0.00007414 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00007414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69246 0.00064 0.00000 0.00117 0.00113 2.69359 R2 3.48163 0.00028 0.00000 0.00864 0.00866 3.49029 R3 2.05812 0.00000 0.00000 0.00001 0.00001 2.05813 R4 2.85916 -0.00006 0.00000 -0.00032 -0.00032 2.85883 R5 2.67812 -0.00004 0.00000 0.00002 -0.00002 2.67810 R6 2.05869 -0.00003 0.00000 -0.00014 -0.00014 2.05855 R7 2.60023 -0.00097 0.00000 -0.00262 -0.00263 2.59760 R8 2.06237 -0.00000 0.00000 -0.00012 -0.00012 2.06224 R9 6.63699 -0.00001 0.00000 -0.03031 -0.03030 6.60669 R10 2.06148 -0.00011 0.00000 -0.00024 -0.00024 2.06124 R11 2.74695 -0.00006 0.00000 -0.00010 -0.00010 2.74685 R12 2.39876 -0.00063 0.00000 -0.00290 -0.00287 2.39589 R13 2.67235 -0.00035 0.00000 -0.00180 -0.00180 2.67054 R14 2.81628 0.00029 0.00000 0.00026 0.00026 2.81653 R15 2.29834 0.00000 0.00000 -0.00018 -0.00018 2.29815 R16 2.54321 0.00032 0.00000 0.00052 0.00052 2.54373 R17 2.71570 0.00049 0.00000 0.00121 0.00121 2.71690 R18 2.06008 0.00006 0.00000 0.00017 0.00017 2.06025 R19 2.06611 -0.00003 0.00000 -0.00006 -0.00006 2.06605 R20 2.06604 -0.00003 0.00000 -0.00010 -0.00010 2.06594 R21 2.32097 0.00017 0.00000 0.00010 0.00010 2.32108 R22 2.58063 0.00005 0.00000 -0.00015 -0.00015 2.58048 R23 2.70611 -0.00016 0.00000 -0.00046 -0.00046 2.70565 R24 2.06189 -0.00002 0.00000 -0.00009 -0.00009 2.06180 R25 2.06612 -0.00001 0.00000 0.00001 0.00001 2.06613 R26 2.06980 0.00004 0.00000 0.00010 0.00010 2.06990 R27 2.66397 0.00018 0.00000 0.00040 0.00040 2.66436 R28 2.66507 0.00015 0.00000 0.00037 0.00037 2.66544 R29 2.62704 0.00002 0.00000 0.00008 0.00008 2.62712 R30 2.05018 0.00005 0.00000 0.00002 0.00002 2.05020 R31 2.64153 -0.00000 0.00000 -0.00005 -0.00005 2.64149 R32 2.05244 0.00002 0.00000 0.00001 0.00001 2.05245 R33 2.64122 0.00008 0.00000 0.00012 0.00012 2.64133 R34 2.05357 0.00000 0.00000 0.00001 0.00001 2.05358 R35 2.62845 0.00003 0.00000 0.00004 0.00004 2.62849 R36 2.05316 0.00000 0.00000 -0.00000 -0.00000 2.05315 R37 2.05328 -0.00004 0.00000 -0.00009 -0.00009 2.05319 R38 2.64608 0.00000 0.00000 0.00007 0.00007 2.64615 R39 2.65747 0.00002 0.00000 0.00021 0.00021 2.65769 R40 2.63759 0.00004 0.00000 0.00021 0.00021 2.63780 R41 2.04725 0.00003 0.00000 0.00008 0.00008 2.04733 R42 2.63559 -0.00000 0.00000 -0.00010 -0.00010 2.63549 R43 2.05318 0.00000 0.00000 0.00004 0.00004 2.05322 R44 2.63723 0.00005 0.00000 0.00023 0.00023 2.63746 R45 2.05412 -0.00001 0.00000 -0.00002 -0.00002 2.05410 R46 2.63415 -0.00002 0.00000 -0.00015 -0.00015 2.63400 R47 2.05432 0.00000 0.00000 0.00003 0.00003 2.05435 R48 2.05575 0.00000 0.00000 -0.00001 -0.00001 2.05574 A1 1.71609 -0.00002 0.00000 -0.00037 -0.00038 1.71571 A2 1.89148 0.00003 0.00000 0.00001 -0.00002 1.89146 A3 2.27102 -0.00020 0.00000 -0.00077 -0.00073 2.27028 A4 1.71427 0.00006 0.00000 0.00262 0.00265 1.71692 A5 1.89443 0.00012 0.00000 -0.00116 -0.00119 1.89324 A6 1.89056 0.00007 0.00000 0.00055 0.00055 1.89111 A7 2.29552 0.00006 0.00000 0.00017 0.00023 2.29575 A8 1.95301 -0.00009 0.00000 -0.00084 -0.00086 1.95215 A9 1.97298 0.00004 0.00000 0.00078 0.00074 1.97372 A10 2.32214 -0.00033 0.00000 -0.00279 -0.00263 2.31951 A11 1.96444 0.00024 0.00000 0.00155 0.00147 1.96590 A12 1.98782 0.00008 0.00000 0.00081 0.00072 1.98854 A13 1.18375 0.00025 0.00000 0.00552 0.00552 1.18927 A14 2.00106 -0.00018 0.00000 -0.00099 -0.00105 2.00001 A15 2.28910 0.00000 0.00000 0.00018 0.00025 2.28935 A16 1.81973 0.00003 0.00000 -0.00408 -0.00406 1.81567 A17 1.84829 -0.00027 0.00000 0.00044 0.00042 1.84871 A18 1.98543 0.00017 0.00000 0.00045 0.00045 1.98588 A19 1.64724 -0.00009 0.00000 0.00566 0.00570 1.65294 A20 1.28856 0.00020 0.00000 0.00836 0.00833 1.29689 A21 2.92804 0.00011 0.00000 0.00981 0.00936 2.93740 A22 2.13991 0.00001 0.00000 0.00006 -0.00001 2.13990 A23 1.86260 0.00029 0.00000 -0.00159 -0.00157 1.86103 A24 2.27781 -0.00030 0.00000 0.00104 0.00106 2.27887 A25 2.18892 -0.00006 0.00000 -0.00050 -0.00050 2.18842 A26 1.93863 0.00040 0.00000 0.00152 0.00152 1.94016 A27 2.15542 -0.00034 0.00000 -0.00100 -0.00100 2.15442 A28 2.00520 0.00062 0.00000 0.00202 0.00202 2.00721 A29 1.83508 0.00031 0.00000 0.00204 0.00204 1.83712 A30 1.93064 0.00004 0.00000 0.00012 0.00012 1.93076 A31 1.93076 0.00003 0.00000 -0.00002 -0.00002 1.93074 A32 1.93180 -0.00014 0.00000 -0.00071 -0.00071 1.93109 A33 1.93166 -0.00013 0.00000 -0.00062 -0.00062 1.93104 A34 1.90350 -0.00010 0.00000 -0.00074 -0.00074 1.90276 A35 2.18337 0.00002 0.00000 -0.00154 -0.00154 2.18183 A36 1.94759 -0.00013 0.00000 0.00099 0.00099 1.94857 A37 2.15130 0.00010 0.00000 0.00047 0.00047 2.15177 A38 2.00302 -0.00012 0.00000 -0.00053 -0.00053 2.00249 A39 1.84026 -0.00008 0.00000 -0.00062 -0.00062 1.83964 A40 1.93865 0.00002 0.00000 0.00005 0.00005 1.93871 A41 1.93793 0.00002 0.00000 0.00024 0.00024 1.93817 A42 1.92909 0.00003 0.00000 0.00016 0.00016 1.92925 A43 1.92196 0.00000 0.00000 -0.00011 -0.00011 1.92185 A44 1.89592 0.00001 0.00000 0.00026 0.00026 1.89618 A45 2.12587 -0.00018 0.00000 -0.00027 -0.00028 2.12560 A46 2.08352 0.00021 0.00000 0.00039 0.00039 2.08391 A47 2.06926 -0.00003 0.00000 -0.00023 -0.00023 2.06903 A48 2.10431 0.00002 0.00000 0.00013 0.00013 2.10445 A49 2.07955 -0.00000 0.00000 -0.00008 -0.00008 2.07948 A50 2.09881 -0.00001 0.00000 0.00000 0.00000 2.09881 A51 2.09779 -0.00001 0.00000 -0.00000 -0.00000 2.09779 A52 2.08918 0.00000 0.00000 -0.00000 -0.00000 2.08918 A53 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A54 2.09342 0.00003 0.00000 0.00002 0.00002 2.09343 A55 2.09482 -0.00002 0.00000 -0.00003 -0.00003 2.09479 A56 2.09491 -0.00001 0.00000 0.00001 0.00001 2.09492 A57 2.09470 0.00003 0.00000 0.00009 0.00009 2.09479 A58 2.09727 -0.00002 0.00000 -0.00009 -0.00009 2.09718 A59 2.09118 -0.00001 0.00000 0.00001 0.00001 2.09118 A60 2.10644 -0.00004 0.00000 0.00004 0.00004 2.10648 A61 2.08093 0.00003 0.00000 0.00002 0.00002 2.08095 A62 2.09537 0.00001 0.00000 -0.00009 -0.00009 2.09528 A63 2.20748 0.00006 0.00000 0.00031 0.00031 2.20779 A64 2.01088 -0.00008 0.00000 -0.00043 -0.00043 2.01044 A65 2.06273 0.00003 0.00000 0.00019 0.00019 2.06293 A66 2.10296 -0.00003 0.00000 -0.00032 -0.00032 2.10264 A67 2.11187 0.00001 0.00000 0.00030 0.00030 2.11217 A68 2.06826 0.00002 0.00000 0.00003 0.00003 2.06829 A69 2.10840 0.00001 0.00000 0.00020 0.00020 2.10860 A70 2.07718 -0.00001 0.00000 -0.00020 -0.00020 2.07698 A71 2.09761 0.00000 0.00000 -0.00000 -0.00000 2.09761 A72 2.08217 -0.00000 0.00000 -0.00003 -0.00003 2.08214 A73 2.10095 0.00000 0.00000 0.00005 0.00005 2.10100 A74 2.10001 -0.00000 0.00000 -0.00002 -0.00002 2.09999 A75 2.09265 -0.00001 0.00000 -0.00001 -0.00001 2.09264 A76 2.10123 0.00001 0.00000 0.00005 0.00005 2.10128 A77 2.08914 -0.00000 0.00000 -0.00003 -0.00003 2.08911 A78 2.11716 0.00000 0.00000 -0.00006 -0.00006 2.11710 A79 2.08165 0.00001 0.00000 0.00011 0.00011 2.08176 A80 2.08437 -0.00001 0.00000 -0.00005 -0.00005 2.08433 D1 1.25121 0.00004 0.00000 -0.00436 -0.00443 1.24678 D2 -1.48619 -0.00000 0.00000 -0.00484 -0.00488 -1.49107 D3 3.02425 0.00010 0.00000 -0.00168 -0.00172 3.02253 D4 0.28685 0.00006 0.00000 -0.00216 -0.00217 0.28468 D5 -0.89431 0.00002 0.00000 -0.00167 -0.00171 -0.89602 D6 2.65148 -0.00002 0.00000 -0.00215 -0.00216 2.64932 D7 -1.23299 0.00000 0.00000 0.01167 0.01161 -1.22138 D8 1.83515 0.00002 0.00000 0.00534 0.00532 1.84047 D9 3.12927 -0.00003 0.00000 0.01119 0.01115 3.14042 D10 -0.08578 -0.00001 0.00000 0.00487 0.00486 -0.08092 D11 1.16494 -0.00018 0.00000 0.00983 0.00979 1.17473 D12 -2.05011 -0.00016 0.00000 0.00350 0.00350 -2.04661 D13 1.47169 0.00003 0.00000 0.00901 0.00901 1.48070 D14 -1.74110 0.00014 0.00000 0.01018 0.01018 -1.73092 D15 -0.60244 0.00009 0.00000 0.01157 0.01158 -0.59086 D16 2.46795 0.00020 0.00000 0.01274 0.01275 2.48070 D17 -2.44657 -0.00007 0.00000 0.00885 0.00884 -2.43773 D18 0.62382 0.00004 0.00000 0.01002 0.01001 0.63383 D19 0.46782 -0.00010 0.00000 -0.00634 -0.00636 0.46146 D20 -2.51945 -0.00003 0.00000 -0.00276 -0.00275 -2.52221 D21 -3.08153 -0.00009 0.00000 -0.00614 -0.00618 -3.08771 D22 0.21439 -0.00002 0.00000 -0.00257 -0.00258 0.21181 D23 -1.09485 0.00017 0.00000 0.00181 0.00187 -1.09298 D24 -2.77151 -0.00003 0.00000 0.00386 0.00388 -2.76763 D25 0.51257 0.00001 0.00000 0.00710 0.00711 0.51968 D26 1.89085 0.00011 0.00000 -0.00176 -0.00172 1.88913 D27 0.21419 -0.00009 0.00000 0.00030 0.00029 0.21448 D28 -2.78491 -0.00005 0.00000 0.00353 0.00352 -2.78140 D29 0.62496 0.00027 0.00000 0.00573 0.00546 0.63042 D30 -2.57473 0.00026 0.00000 -0.00835 -0.00784 -2.58257 D31 2.56524 0.00009 0.00000 0.00667 0.00631 2.57156 D32 -0.63445 0.00009 0.00000 -0.00740 -0.00699 -0.64143 D33 -1.61821 0.00018 0.00000 0.00544 0.00508 -1.61313 D34 1.46528 0.00017 0.00000 -0.00864 -0.00822 1.45707 D35 0.50870 -0.00012 0.00000 -0.00338 -0.00338 0.50532 D36 -2.73652 -0.00011 0.00000 -0.00477 -0.00477 -2.74129 D37 1.80372 -0.00002 0.00000 0.00433 0.00433 1.80805 D38 -1.44150 -0.00001 0.00000 0.00294 0.00293 -1.43856 D39 -2.49140 -0.00006 0.00000 -0.00008 -0.00007 -2.49148 D40 0.54656 -0.00005 0.00000 -0.00147 -0.00147 0.54510 D41 0.41568 0.00006 0.00000 -0.00921 -0.00907 0.40661 D42 -2.63333 -0.00000 0.00000 -0.00110 -0.00099 -2.63432 D43 0.14942 -0.00012 0.00000 -0.08823 -0.08831 0.06111 D44 -2.89959 -0.00018 0.00000 -0.08012 -0.08023 -2.97982 D45 -1.65599 -0.00024 0.00000 -0.00234 -0.00238 -1.65837 D46 1.53079 -0.00004 0.00000 -0.00031 -0.00034 1.53045 D47 -1.37931 -0.00007 0.00000 0.07911 0.07915 -1.30016 D48 1.80747 0.00013 0.00000 0.08115 0.08118 1.88866 D49 -0.32051 -0.00009 0.00000 -0.01623 -0.01625 -0.33675 D50 2.84314 -0.00014 0.00000 -0.01776 -0.01778 2.82536 D51 2.73968 -0.00005 0.00000 -0.02332 -0.02330 2.71638 D52 -0.37986 -0.00010 0.00000 -0.02485 -0.02483 -0.40469 D53 3.12199 0.00001 0.00000 -0.00136 -0.00136 3.12063 D54 0.00195 -0.00004 0.00000 -0.00287 -0.00287 -0.00092 D55 3.13027 0.00000 0.00000 0.00006 0.00006 3.13034 D56 -1.06684 0.00004 0.00000 0.00048 0.00048 -1.06636 D57 1.04431 -0.00004 0.00000 -0.00039 -0.00039 1.04393 D58 3.09582 -0.00009 0.00000 -0.00109 -0.00109 3.09474 D59 -0.00155 0.00010 0.00000 0.00097 0.00097 -0.00059 D60 -3.05113 -0.00003 0.00000 -0.00694 -0.00694 -3.05807 D61 -0.96097 -0.00004 0.00000 -0.00709 -0.00709 -0.96807 D62 1.15081 0.00000 0.00000 -0.00656 -0.00656 1.14425 D63 3.04723 0.00001 0.00000 -0.00250 -0.00250 3.04473 D64 -0.06007 -0.00006 0.00000 -0.00450 -0.00450 -0.06458 D65 0.00845 -0.00001 0.00000 -0.00115 -0.00115 0.00729 D66 -3.09886 -0.00009 0.00000 -0.00316 -0.00316 -3.10201 D67 -3.07102 0.00003 0.00000 0.00311 0.00311 -3.06792 D68 0.10279 0.00005 0.00000 0.00412 0.00412 0.10691 D69 -0.02969 0.00003 0.00000 0.00176 0.00176 -0.02793 D70 -3.13906 0.00005 0.00000 0.00277 0.00277 -3.13629 D71 0.01242 -0.00002 0.00000 -0.00044 -0.00044 0.01197 D72 -3.13043 -0.00003 0.00000 -0.00076 -0.00076 -3.13119 D73 3.11935 0.00006 0.00000 0.00158 0.00158 3.12093 D74 -0.02350 0.00005 0.00000 0.00126 0.00126 -0.02224 D75 -0.01248 0.00003 0.00000 0.00147 0.00147 -0.01101 D76 3.13930 0.00001 0.00000 0.00095 0.00095 3.14024 D77 3.13037 0.00004 0.00000 0.00179 0.00179 3.13217 D78 -0.00104 0.00002 0.00000 0.00127 0.00127 0.00023 D79 -0.00866 -0.00002 0.00000 -0.00087 -0.00087 -0.00953 D80 -3.14088 -0.00003 0.00000 -0.00130 -0.00130 3.14100 D81 3.12275 0.00000 0.00000 -0.00035 -0.00035 3.12240 D82 -0.00947 -0.00001 0.00000 -0.00078 -0.00078 -0.01025 D83 0.02998 -0.00002 0.00000 -0.00075 -0.00075 0.02923 D84 3.13908 -0.00004 0.00000 -0.00177 -0.00177 3.13731 D85 -3.12095 -0.00001 0.00000 -0.00032 -0.00032 -3.12127 D86 -0.01185 -0.00003 0.00000 -0.00135 -0.00135 -0.01319 D87 3.08191 0.00012 0.00000 0.00224 0.00224 3.08416 D88 -0.04472 0.00007 0.00000 0.00130 0.00130 -0.04342 D89 0.01341 0.00001 0.00000 0.00107 0.00107 0.01448 D90 -3.11322 -0.00003 0.00000 0.00012 0.00012 -3.11310 D91 -3.10369 -0.00011 0.00000 -0.00216 -0.00216 -3.10585 D92 0.03855 -0.00009 0.00000 -0.00213 -0.00213 0.03642 D93 -0.02704 -0.00001 0.00000 -0.00109 -0.00109 -0.02813 D94 3.11520 0.00001 0.00000 -0.00106 -0.00106 3.11414 D95 0.00330 0.00000 0.00000 -0.00025 -0.00025 0.00305 D96 -3.13733 -0.00001 0.00000 -0.00019 -0.00019 -3.13751 D97 3.13030 0.00004 0.00000 0.00068 0.00068 3.13098 D98 -0.01033 0.00003 0.00000 0.00074 0.00074 -0.00959 D99 -0.00695 -0.00001 0.00000 -0.00059 -0.00059 -0.00754 D100 -3.13747 -0.00001 0.00000 -0.00034 -0.00034 -3.13781 D101 3.13366 0.00000 0.00000 -0.00065 -0.00065 3.13302 D102 0.00314 0.00001 0.00000 -0.00040 -0.00040 0.00274 D103 -0.00644 0.00001 0.00000 0.00057 0.00057 -0.00587 D104 -3.12847 -0.00001 0.00000 -0.00007 -0.00007 -3.12854 D105 3.12408 0.00001 0.00000 0.00033 0.00033 3.12441 D106 0.00205 -0.00001 0.00000 -0.00031 -0.00031 0.00174 D107 0.02381 0.00000 0.00000 0.00027 0.00027 0.02408 D108 -3.11843 -0.00002 0.00000 0.00024 0.00024 -3.11820 D109 -3.13721 0.00002 0.00000 0.00090 0.00090 -3.13631 D110 0.00373 -0.00000 0.00000 0.00087 0.00087 0.00460 Item Value Threshold Converged? Maximum Force 0.000969 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.044992 0.001800 NO RMS Displacement 0.011956 0.001200 NO Predicted change in Energy=-3.238117D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431139 -0.229815 -0.369132 2 6 0 0.321523 -0.683672 0.977615 3 6 0 1.264388 -0.725681 2.034811 4 6 0 2.385443 0.017335 2.318817 5 6 0 2.709519 -1.728783 -0.692633 6 6 0 1.493423 -1.591515 -1.023862 7 6 0 0.610358 -2.460620 -1.852282 8 8 0 -0.603619 -2.495345 -1.788855 9 8 0 1.332420 -3.238380 -2.680329 10 6 0 0.561360 -4.132092 -3.501177 11 1 0 1.292381 -4.667753 -4.107222 12 1 0 -0.009696 -4.828378 -2.881178 13 1 0 -0.129613 -3.571776 -4.136623 14 6 0 4.012279 -1.658269 -0.149536 15 8 0 4.848205 -0.803845 -0.432046 16 8 0 4.262187 -2.700254 0.696920 17 6 0 5.587051 -2.727132 1.239107 18 1 0 5.646395 -3.652859 1.813490 19 1 0 6.337538 -2.720255 0.444036 20 1 0 5.761992 -1.866126 1.893205 21 1 0 3.096942 -0.471312 2.985717 22 6 0 2.719385 1.399326 2.016407 23 6 0 1.726494 2.391706 1.885160 24 6 0 2.078281 3.725174 1.709671 25 6 0 3.424944 4.094597 1.647104 26 6 0 4.421612 3.122948 1.774429 27 6 0 4.073706 1.791184 1.974597 28 1 0 4.848006 1.034936 2.069645 29 1 0 5.469411 3.406129 1.725778 30 1 0 3.696767 5.137602 1.508596 31 1 0 1.301784 4.479239 1.619826 32 1 0 0.681985 2.106338 1.953067 33 1 0 1.139911 -1.601305 2.674113 34 1 0 -0.488224 -1.402227 1.098651 35 1 0 -0.490184 -0.481862 -0.892396 36 6 0 0.945060 1.084001 -0.915417 37 6 0 2.280520 1.409577 -1.182506 38 6 0 2.608653 2.641058 -1.751904 39 6 0 1.617183 3.571437 -2.062399 40 6 0 0.281610 3.257406 -1.806356 41 6 0 -0.047679 2.021417 -1.252529 42 1 0 -1.092776 1.776061 -1.076491 43 1 0 -0.506616 3.964449 -2.052542 44 1 0 1.880374 4.526898 -2.508892 45 1 0 3.652232 2.867328 -1.952549 46 1 0 3.079615 0.710877 -0.965667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425387 0.000000 3 C 2.592128 1.417188 0.000000 4 C 3.332485 2.559297 1.374589 0.000000 5 C 2.746374 3.095886 3.245546 3.496111 0.000000 6 C 1.846983 2.490670 3.187100 3.815442 1.267850 7 C 2.684835 3.353995 4.306653 5.166164 2.507358 8 O 2.866874 3.433862 4.608860 5.667542 3.572982 9 O 3.899410 4.574822 5.343298 6.058053 2.850652 10 C 5.005441 5.657624 6.537971 7.376813 4.275325 11 H 5.866034 6.532307 7.298308 8.027380 4.722843 12 H 5.258469 5.672616 6.528581 7.500505 4.668120 13 H 5.067261 5.890679 6.937586 7.802559 4.828908 14 C 3.861769 3.980199 3.632079 3.398090 1.413191 15 O 4.454654 4.742619 4.351464 3.782432 2.344653 16 O 4.681502 4.435563 3.830887 3.679404 2.298998 17 C 5.950332 5.654192 4.829531 4.352950 3.606732 18 H 6.609081 6.153781 5.274405 4.935534 4.313695 19 H 6.461353 6.373760 5.678534 5.160258 3.929065 20 H 6.017779 5.642269 4.642102 3.889686 4.002876 21 H 4.291834 3.432277 2.080188 1.090763 3.906609 22 C 3.685236 3.341813 2.575463 1.453570 4.138123 23 C 3.692174 3.500790 3.155002 2.501981 4.958809 24 C 4.761978 4.802086 4.536325 3.770077 5.992927 25 C 5.632815 5.736836 5.296545 4.260965 6.316483 26 C 5.635579 5.651194 4.984757 3.753288 5.705870 27 C 4.779728 4.604103 3.772334 2.472905 4.622261 28 H 5.201532 4.963385 3.992907 2.676157 4.454374 29 H 6.556899 6.617173 5.903353 4.620225 6.311343 30 H 6.557389 6.749921 6.369572 5.347257 7.277864 31 H 5.185477 5.294242 5.221571 4.644512 6.772646 32 H 3.303504 2.977515 2.892439 2.720197 5.081218 33 H 3.412430 2.095213 1.091292 2.073060 3.716840 34 H 2.091450 1.089340 2.098990 3.429566 3.679795 35 H 1.089114 2.048545 3.421478 4.339391 3.439886 36 C 1.512830 2.664026 3.475739 3.697668 3.327868 37 C 2.601805 3.589635 3.992866 3.769431 3.205202 38 C 3.859473 4.871864 5.242250 4.848146 4.497526 39 C 4.327051 5.387613 5.947842 5.693586 5.582275 40 C 3.774743 4.825369 5.620089 5.651657 5.656608 41 C 2.465300 3.525246 4.480476 4.763500 4.688243 42 H 2.616527 3.502838 4.636284 5.169065 5.185434 43 H 4.615745 5.610053 6.468402 6.561440 6.678755 44 H 5.413426 6.460324 6.972393 6.625559 6.566569 45 H 4.740775 5.682348 5.874568 5.288836 4.858018 46 H 2.873183 3.650779 3.789673 3.427932 2.482632 6 7 8 9 10 6 C 0.000000 7 C 1.490445 0.000000 8 O 2.408259 1.216129 0.000000 9 O 2.341361 1.346086 2.257227 0.000000 10 C 3.668838 2.348421 2.639728 1.437723 0.000000 11 H 4.360135 3.228212 3.699864 2.020083 1.090236 12 H 4.023217 2.655066 2.643663 2.090385 1.093306 13 H 4.030504 2.645835 2.625909 2.090331 1.093247 14 C 2.667121 3.887952 4.969364 4.010400 5.409449 15 O 3.496460 4.766689 5.867239 4.831406 6.234889 16 O 3.443318 4.460011 5.467827 4.503212 5.776703 17 C 4.813361 5.864741 6.895410 5.807344 7.049949 18 H 5.435704 6.342001 7.306121 6.243123 7.371088 19 H 5.185964 6.175846 7.294933 5.922948 7.135981 20 H 5.177390 6.396985 7.380683 6.513171 7.828189 21 H 4.461261 5.791950 6.370825 6.547846 7.868310 22 C 4.437493 5.857809 6.378938 6.744725 8.105393 23 C 4.937892 6.225696 6.543018 7.259260 8.539913 24 C 6.006783 7.287410 7.624115 8.265560 9.549378 25 C 6.572419 7.945971 8.453548 8.768003 10.118465 26 C 6.215375 7.671696 8.337575 8.357899 9.765715 27 C 5.204927 6.687123 7.376671 7.381023 8.798062 28 H 5.265097 6.749672 7.554543 7.292655 8.723966 29 H 6.953089 8.416154 9.168520 8.982092 10.403597 30 H 7.519912 8.863091 9.361003 9.658897 10.993445 31 H 6.624188 7.790715 7.993404 8.834813 10.046290 32 H 4.816082 5.944990 6.068793 7.103339 8.287421 33 H 3.714846 4.637574 4.874145 5.602421 6.698792 34 H 2.909951 3.321909 3.089646 4.578961 5.450891 35 H 2.276688 2.459279 2.206949 3.757257 4.608217 36 C 2.733285 3.681586 3.996627 4.684863 5.834468 37 C 3.106645 4.268074 4.892273 4.974522 6.248347 38 C 4.437167 5.479997 6.058275 6.087571 7.288822 39 C 5.267822 6.119114 6.466269 6.843722 7.907542 40 C 5.058935 5.727653 5.820489 6.638017 7.586526 41 C 3.934535 4.569614 4.582342 5.622166 6.579744 42 H 4.246382 4.631628 4.357941 5.796420 6.597086 43 H 5.993920 6.524511 6.465901 7.460356 8.294161 44 H 6.307934 7.132285 7.483354 7.786474 8.814905 45 H 5.040257 6.135966 6.848162 6.571975 7.806640 46 H 2.796498 4.116031 4.952143 4.646438 6.018702 11 12 13 14 15 11 H 0.000000 12 H 1.795658 0.000000 13 H 1.795576 1.780329 0.000000 14 C 5.667285 5.804114 6.059178 0.000000 15 O 6.409414 6.767150 6.794410 1.228261 0.000000 16 O 5.980851 5.964954 6.588671 1.365531 2.283495 17 C 7.126952 7.260549 7.892538 2.355994 2.652862 18 H 7.419049 7.443999 8.292930 3.240709 3.714353 19 H 7.068261 7.469177 7.970669 2.624304 2.580360 20 H 7.989472 8.054940 8.601109 2.697683 2.714818 21 H 8.436608 7.940761 8.411377 3.475129 3.854687 22 C 8.737541 8.379649 8.407641 3.963807 3.921832 23 C 9.270009 8.823942 8.675836 5.076130 5.032502 24 C 10.241831 9.929693 9.607259 6.014853 5.724635 25 C 10.697611 10.579299 10.240100 6.055439 5.508473 26 C 10.250899 10.224224 10.023648 5.170032 4.524403 27 C 9.297428 9.169042 9.152936 4.051474 3.622977 28 H 9.127805 9.082201 9.193272 3.588392 3.104766 29 H 10.800882 10.911085 10.696167 5.593583 4.771372 30 H 11.552639 11.503423 11.061778 7.002343 6.355525 31 H 10.791971 10.421649 10.000223 6.938763 6.685676 32 H 9.109775 8.481664 8.365643 5.448308 5.613851 33 H 7.443981 6.526627 7.202817 4.028242 4.902613 34 H 6.398072 5.273190 5.678348 4.677398 5.583777 35 H 5.570846 4.803991 4.494729 4.712530 5.367867 36 C 6.587179 6.303333 5.762582 4.185026 4.362586 37 C 6.816474 6.858765 6.272912 3.671198 3.472094 38 C 7.790944 7.995216 7.196130 4.798120 4.315667 39 C 8.495355 8.595000 7.640628 6.061795 5.678085 40 C 8.314072 8.162108 7.227516 6.389586 6.263888 41 C 7.395271 7.040855 6.293530 5.589270 5.711828 42 H 7.509796 6.931707 6.236301 6.222174 6.508954 43 H 9.053895 8.845755 7.828168 7.460348 7.350969 44 H 9.351043 9.551553 8.501652 6.954701 6.445009 45 H 8.184678 8.572978 7.780398 4.884825 4.149674 46 H 6.480219 6.625434 6.220549 2.673721 2.388943 16 17 18 19 20 16 O 0.000000 17 C 1.431767 0.000000 18 H 2.017478 1.091058 0.000000 19 H 2.090797 1.093351 1.795225 0.000000 20 H 2.091957 1.095344 1.792242 1.777887 0.000000 21 H 3.400673 3.786821 4.242177 4.692478 3.200246 22 C 4.574696 5.084816 5.842357 5.703887 4.464953 23 C 5.811171 6.443895 7.204688 7.033542 5.866382 24 C 6.861577 7.359698 8.196194 7.828580 6.698212 25 C 6.911861 7.167785 8.061364 7.508181 6.407228 26 C 5.924199 5.989011 6.885722 6.291561 5.167357 27 C 4.673436 4.821446 5.668943 5.274527 4.029001 28 H 4.022339 3.922899 4.762191 4.354626 3.046746 29 H 6.309030 6.153664 7.061751 6.318947 5.283021 30 H 7.900032 8.093196 9.009229 8.357803 7.311995 31 H 7.820541 8.392869 9.221939 8.864199 7.760918 32 H 6.123649 6.923283 7.604814 7.586729 6.449071 33 H 3.855592 4.806639 5.025728 5.765467 4.695058 34 H 4.940917 6.219652 6.573423 6.982603 6.317572 35 H 5.480166 6.820362 7.418534 7.308505 6.983227 36 C 5.284273 6.380814 7.210223 6.737900 6.308283 37 C 4.934568 5.823206 6.777416 6.013364 5.684266 38 C 6.104140 6.828943 7.845591 6.889877 6.598869 39 C 7.344658 8.144432 9.134961 8.255262 7.898945 40 C 7.589803 8.557877 9.467628 8.801759 8.364922 41 C 6.683522 7.778634 8.603508 8.132206 7.665566 42 H 7.201250 8.382173 9.123682 8.816939 8.310984 43 H 8.644032 9.630420 10.527541 9.887397 9.426556 44 H 8.257239 8.967045 9.988710 9.005960 8.678489 45 H 6.195942 6.725190 7.789260 6.646470 6.453410 46 H 3.974732 4.792512 5.775315 4.937003 4.691401 21 22 23 24 25 21 H 0.000000 22 C 2.140419 0.000000 23 C 3.359498 1.409921 0.000000 24 C 4.502939 2.432010 1.390212 0.000000 25 C 4.769380 2.810460 2.416865 1.397816 0.000000 26 C 4.017545 2.434544 2.794752 2.420345 1.397734 27 C 2.663704 1.410491 2.424465 2.791456 2.415337 28 H 2.484793 2.160241 3.408621 3.877930 3.400760 29 H 4.717055 3.416778 3.881222 3.406144 2.158709 30 H 5.831088 3.897160 3.400547 2.157517 1.086707 31 H 5.440239 3.413610 2.146759 1.086109 2.157892 32 H 3.680036 2.157517 1.084917 2.151631 3.401560 33 H 2.281217 3.454142 4.112258 5.493821 6.222493 34 H 4.157047 4.356573 4.462903 5.766328 6.769694 35 H 5.282741 4.722429 4.570106 5.573770 6.536150 36 C 4.718945 3.441402 3.188097 3.892437 4.666907 37 C 4.645253 3.228894 3.268348 3.710469 4.065185 38 C 5.689493 3.969173 3.750816 3.665938 3.785811 39 C 6.634530 4.750745 4.121522 3.803256 4.159580 40 C 6.692787 4.899871 4.057637 3.976088 4.744241 41 C 5.836529 4.327769 3.623520 4.024564 4.976450 42 H 6.253475 4.923466 4.135055 4.649445 5.762236 43 H 7.618770 5.791657 4.792265 4.570907 5.400137 44 H 7.526810 5.564529 4.887783 4.298627 4.454759 45 H 5.986763 4.333342 4.320034 4.077386 3.809902 46 H 4.124477 3.081638 3.575379 4.152841 4.288984 26 27 28 29 30 26 C 0.000000 27 C 1.390935 0.000000 28 H 2.151454 1.086501 0.000000 29 H 1.086481 2.148942 2.475267 0.000000 30 H 2.157521 3.399669 4.297905 2.487455 0.000000 31 H 3.405401 3.877506 4.963995 4.304870 2.486313 32 H 3.879461 3.406399 4.303164 4.965941 4.298258 33 H 5.822161 4.539323 4.589675 6.687175 7.301288 34 H 6.711213 5.637053 5.946255 7.681601 7.775060 35 H 6.650741 5.849400 6.290519 7.582090 7.407678 36 C 4.845512 4.317489 4.913856 5.730440 5.466206 37 C 4.032789 3.650814 4.160388 4.755352 4.811024 38 C 3.994254 4.093346 4.711535 4.567663 4.248245 39 C 4.773596 5.049866 5.826306 5.405301 4.419225 40 C 5.475374 5.552063 6.388641 6.277848 5.117357 41 C 5.509120 5.239577 5.998142 6.420750 5.599580 42 H 6.352191 6.000159 6.763159 7.319299 6.397058 43 H 6.296131 6.474587 7.365218 7.092272 5.632621 44 H 5.174534 5.691793 6.477934 5.663015 4.451118 45 H 3.814139 4.093679 4.578818 4.137939 4.139523 46 H 3.889366 3.286401 3.527795 4.496597 5.108693 31 32 33 34 35 31 H 0.000000 32 H 2.475048 0.000000 33 H 6.173390 3.804763 0.000000 34 H 6.169879 3.795977 2.274321 0.000000 35 H 5.842511 4.021121 4.078033 2.193478 0.000000 36 C 4.252335 3.056563 4.487043 3.506010 2.124237 37 C 4.270108 3.587842 5.023934 4.558054 3.367269 38 C 4.056524 4.210081 6.304321 5.836477 4.482652 39 C 3.805570 4.375509 7.029907 6.257980 4.715839 40 C 3.777877 3.952027 6.664710 5.544718 3.925954 41 C 4.014021 3.288687 5.472933 4.176537 2.567472 42 H 4.506797 3.526624 5.518924 3.898492 2.344189 43 H 4.125726 4.572773 7.485315 6.223469 4.595203 44 H 4.169335 5.215776 8.060192 7.333427 5.772372 45 H 4.569981 4.965411 6.905537 6.684482 5.431446 46 H 4.903673 4.026779 4.728281 4.632072 3.764500 36 37 38 39 40 36 C 0.000000 37 C 1.400281 0.000000 38 C 2.427277 1.395862 0.000000 39 C 2.820400 2.426493 1.394642 0.000000 40 C 2.440826 2.792723 2.407900 1.395682 0.000000 41 C 1.406387 2.408269 2.772982 2.414585 1.393853 42 H 2.158163 3.394801 3.860696 3.396950 2.148493 43 H 3.420146 3.879750 3.398036 2.159879 1.087114 44 H 3.907367 3.411320 2.158660 1.086983 2.158985 45 H 3.403627 2.144668 1.086515 2.156215 3.396267 46 H 2.167503 1.083399 2.136719 3.394750 3.875616 41 42 43 44 45 41 C 0.000000 42 H 1.087849 0.000000 43 H 2.150818 2.466841 0.000000 44 H 3.401952 4.296336 2.494459 0.000000 45 H 3.859396 4.947064 4.302289 2.490617 0.000000 46 H 3.402906 4.307638 4.962668 4.287393 2.439694 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.714916 1.264048 1.012571 2 6 0 -0.603567 0.438963 2.169534 3 6 0 -0.035891 -0.846069 2.356244 4 6 0 0.959929 -1.532911 1.703491 5 6 0 -1.747098 -0.851961 -0.401528 6 6 0 -1.991619 0.283234 0.107376 7 6 0 -3.272343 1.036015 0.227771 8 8 0 -3.512552 1.888415 1.061247 9 8 0 -4.161046 0.634611 -0.700145 10 6 0 -5.439148 1.290388 -0.641325 11 1 0 -6.020384 0.859814 -1.457037 12 1 0 -5.925007 1.101555 0.319717 13 1 0 -5.325046 2.369167 -0.776996 14 6 0 -1.214896 -2.082250 -0.849033 15 8 0 -0.401122 -2.208162 -1.760375 16 8 0 -1.761208 -3.140275 -0.180603 17 6 0 -1.312343 -4.425464 -0.624187 18 1 0 -1.900228 -5.149196 -0.057609 19 1 0 -1.479479 -4.551541 -1.697307 20 1 0 -0.245434 -4.562455 -0.417503 21 1 0 0.926584 -2.615144 1.835480 22 6 0 2.141369 -1.064554 0.998006 23 6 0 2.786021 0.139849 1.346882 24 6 0 3.978246 0.507248 0.733445 25 6 0 4.544250 -0.310024 -0.249202 26 6 0 3.917329 -1.506818 -0.607413 27 6 0 2.737259 -1.889692 0.021508 28 1 0 2.247421 -2.817939 -0.259385 29 1 0 4.353920 -2.144434 -1.371138 30 1 0 5.475636 -0.019510 -0.727797 31 1 0 4.467787 1.433451 1.020030 32 1 0 2.355814 0.763788 2.123199 33 1 0 -0.588414 -1.448330 3.079376 34 1 0 -1.355210 0.686744 2.918066 35 1 0 -1.328119 2.128063 1.264823 36 6 0 0.342597 1.702843 0.023744 37 6 0 0.785291 0.986378 -1.094955 38 6 0 1.723910 1.542446 -1.965710 39 6 0 2.241545 2.817423 -1.738744 40 6 0 1.804750 3.544539 -0.630393 41 6 0 0.855636 2.995901 0.230423 42 1 0 0.504442 3.578110 1.079605 43 1 0 2.187320 4.544741 -0.443171 44 1 0 2.969559 3.245012 -2.423357 45 1 0 2.047863 0.966961 -2.828487 46 1 0 0.400546 -0.002755 -1.312538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2770808 0.1775985 0.1354455 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.4113827549 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.27D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000565 -0.000209 0.000757 Ang= 0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12356959 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.000086578 0.000226873 0.000050860 2 6 -0.000054193 -0.000032920 0.000066806 3 6 -0.000652141 -0.000233531 0.000107339 4 6 0.000446037 0.000169529 -0.000080422 5 6 0.000477756 -0.000105205 0.000329613 6 6 -0.000712215 0.000216213 -0.000349025 7 6 -0.000043823 -0.000164731 -0.000147363 8 8 -0.000096726 -0.000025214 0.000066517 9 8 0.000100693 -0.000017894 -0.000036632 10 6 -0.000037629 0.000078919 0.000076949 11 1 0.000046552 0.000049815 0.000045809 12 1 0.000005467 0.000003069 0.000016643 13 1 -0.000000999 0.000017514 -0.000003095 14 6 0.000124028 -0.000119020 -0.000186936 15 8 0.000109192 0.000059733 0.000028600 16 8 0.000034059 0.000017924 0.000070574 17 6 -0.000001667 -0.000011112 0.000073495 18 1 0.000037916 -0.000017821 0.000012397 19 1 0.000018218 -0.000005423 0.000004514 20 1 0.000019778 -0.000019275 -0.000028188 21 1 0.000060821 0.000084218 0.000016955 22 6 0.000113444 -0.000006297 -0.000094916 23 6 -0.000005487 -0.000012738 0.000052238 24 6 -0.000003198 -0.000025510 -0.000010381 25 6 0.000001637 -0.000003758 0.000000064 26 6 -0.000021254 -0.000007495 -0.000011937 27 6 -0.000001646 0.000041728 0.000034584 28 1 -0.000009168 0.000013471 0.000000587 29 1 0.000002011 0.000000916 0.000005719 30 1 0.000001981 -0.000000484 0.000006324 31 1 -0.000009294 -0.000003188 -0.000003810 32 1 -0.000026464 0.000001965 -0.000013023 33 1 -0.000034793 -0.000034812 -0.000026272 34 1 0.000035892 -0.000062708 -0.000020404 35 1 0.000072442 -0.000056595 -0.000030648 36 6 0.000140545 -0.000110798 -0.000146379 37 6 -0.000021926 0.000019464 -0.000034141 38 6 -0.000012816 0.000009563 -0.000019051 39 6 0.000011693 -0.000005895 0.000011930 40 6 -0.000001346 0.000009289 0.000015750 41 6 0.000017944 0.000036352 0.000092473 42 1 -0.000006485 -0.000011338 0.000011095 43 1 0.000004586 -0.000000014 -0.000002668 44 1 -0.000000735 0.000000639 0.000000962 45 1 -0.000005013 0.000007199 0.000009136 46 1 -0.000037094 0.000029381 0.000037357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712215 RMS 0.000124666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000813272 RMS 0.000086130 Search for a saddle point. Step number 77 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 69 70 71 72 73 74 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02138 0.00072 0.00162 0.00304 0.00665 Eigenvalues --- 0.00743 0.01194 0.01349 0.01481 0.01536 Eigenvalues --- 0.01719 0.01770 0.01909 0.01948 0.02014 Eigenvalues --- 0.02102 0.02122 0.02136 0.02138 0.02146 Eigenvalues --- 0.02152 0.02153 0.02155 0.02157 0.02167 Eigenvalues --- 0.02177 0.02237 0.02248 0.02298 0.02335 Eigenvalues --- 0.02462 0.02565 0.02799 0.03433 0.04176 Eigenvalues --- 0.04734 0.05139 0.05662 0.06419 0.06745 Eigenvalues --- 0.07255 0.07911 0.08189 0.09420 0.10167 Eigenvalues --- 0.10191 0.10635 0.10644 0.13657 0.15616 Eigenvalues --- 0.15963 0.15994 0.15995 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16012 Eigenvalues --- 0.16013 0.16026 0.16028 0.16042 0.16058 Eigenvalues --- 0.16121 0.16294 0.17992 0.20334 0.21218 Eigenvalues --- 0.22001 0.22011 0.22037 0.22046 0.23546 Eigenvalues --- 0.23857 0.24713 0.24931 0.25128 0.25176 Eigenvalues --- 0.25655 0.26930 0.28440 0.29496 0.31598 Eigenvalues --- 0.32029 0.32648 0.34399 0.34431 0.34443 Eigenvalues --- 0.34453 0.34466 0.34470 0.34757 0.34762 Eigenvalues --- 0.34778 0.34785 0.34890 0.35149 0.35154 Eigenvalues --- 0.35175 0.35179 0.35183 0.35187 0.35198 Eigenvalues --- 0.35287 0.35477 0.36098 0.36183 0.37851 Eigenvalues --- 0.39466 0.40261 0.40808 0.41626 0.41755 Eigenvalues --- 0.42037 0.42214 0.45070 0.45344 0.45723 Eigenvalues --- 0.45936 0.46394 0.46415 0.46471 0.46721 Eigenvalues --- 0.47400 0.54893 0.55328 0.61984 0.64908 Eigenvalues --- 0.96878 0.97807 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D13 D14 1 -0.72256 -0.29548 -0.22110 0.20231 0.18500 A24 D6 D25 D28 A23 1 -0.18480 -0.18280 0.14213 0.13012 0.10639 RFO step: Lambda0=2.371110997D-07 Lambda=-2.24948644D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02114696 RMS(Int)= 0.00057046 Iteration 2 RMS(Cart)= 0.00171959 RMS(Int)= 0.00008618 Iteration 3 RMS(Cart)= 0.00000544 RMS(Int)= 0.00008616 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69359 0.00008 0.00000 -0.00199 -0.00207 2.69152 R2 3.49029 0.00005 0.00000 0.02566 0.02568 3.51598 R3 2.05813 -0.00003 0.00000 -0.00032 -0.00032 2.05781 R4 2.85883 0.00002 0.00000 -0.00045 -0.00045 2.85838 R5 2.67810 -0.00004 0.00000 -0.00080 -0.00089 2.67721 R6 2.05855 0.00001 0.00000 -0.00002 -0.00002 2.05853 R7 2.59760 0.00063 0.00000 0.00252 0.00249 2.60008 R8 2.06224 0.00002 0.00000 -0.00005 -0.00005 2.06219 R9 6.60669 -0.00001 0.00000 -0.07248 -0.07244 6.53425 R10 2.06124 0.00001 0.00000 0.00006 0.00006 2.06130 R11 2.74685 0.00002 0.00000 0.00013 0.00013 2.74698 R12 2.39589 0.00081 0.00000 -0.00133 -0.00126 2.39463 R13 2.67054 0.00030 0.00000 0.00070 0.00070 2.67125 R14 2.81653 0.00004 0.00000 -0.00122 -0.00122 2.81531 R15 2.29815 0.00010 0.00000 -0.00020 -0.00020 2.29795 R16 2.54373 -0.00008 0.00000 -0.00004 -0.00004 2.54370 R17 2.71690 -0.00018 0.00000 -0.00054 -0.00054 2.71636 R18 2.06025 -0.00002 0.00000 -0.00009 -0.00009 2.06016 R19 2.06605 0.00001 0.00000 0.00002 0.00002 2.06607 R20 2.06594 0.00001 0.00000 0.00005 0.00005 2.06599 R21 2.32108 0.00011 0.00000 0.00001 0.00001 2.32109 R22 2.58048 0.00013 0.00000 -0.00009 -0.00009 2.58039 R23 2.70565 0.00009 0.00000 0.00058 0.00058 2.70623 R24 2.06180 0.00002 0.00000 0.00006 0.00006 2.06186 R25 2.06613 0.00001 0.00000 0.00011 0.00011 2.06624 R26 2.06990 -0.00003 0.00000 -0.00031 -0.00031 2.06959 R27 2.66436 -0.00000 0.00000 0.00004 0.00004 2.66440 R28 2.66544 -0.00001 0.00000 -0.00005 -0.00005 2.66539 R29 2.62712 -0.00003 0.00000 -0.00008 -0.00008 2.62704 R30 2.05020 0.00002 0.00000 0.00006 0.00006 2.05025 R31 2.64149 -0.00000 0.00000 -0.00002 -0.00002 2.64147 R32 2.05245 0.00000 0.00000 0.00003 0.00003 2.05248 R33 2.64133 -0.00001 0.00000 -0.00003 -0.00003 2.64131 R34 2.05358 -0.00000 0.00000 0.00002 0.00002 2.05359 R35 2.62849 -0.00001 0.00000 0.00003 0.00003 2.62852 R36 2.05315 0.00000 0.00000 0.00002 0.00002 2.05317 R37 2.05319 -0.00002 0.00000 -0.00016 -0.00016 2.05303 R38 2.64615 -0.00004 0.00000 0.00005 0.00005 2.64620 R39 2.65769 -0.00001 0.00000 0.00020 0.00020 2.65788 R40 2.63780 0.00001 0.00000 0.00007 0.00007 2.63786 R41 2.04733 -0.00004 0.00000 -0.00013 -0.00013 2.04720 R42 2.63549 -0.00002 0.00000 -0.00017 -0.00017 2.63532 R43 2.05322 -0.00000 0.00000 -0.00002 -0.00002 2.05319 R44 2.63746 -0.00001 0.00000 0.00007 0.00007 2.63753 R45 2.05410 -0.00000 0.00000 -0.00001 -0.00001 2.05409 R46 2.63400 0.00000 0.00000 -0.00009 -0.00009 2.63391 R47 2.05435 -0.00000 0.00000 -0.00002 -0.00002 2.05433 R48 2.05574 0.00001 0.00000 0.00004 0.00004 2.05577 A1 1.71571 0.00001 0.00000 -0.00082 -0.00081 1.71490 A2 1.89146 -0.00002 0.00000 0.00171 0.00165 1.89312 A3 2.27028 -0.00001 0.00000 0.00310 0.00313 2.27342 A4 1.71692 -0.00003 0.00000 -0.00124 -0.00120 1.71572 A5 1.89324 0.00000 0.00000 -0.00662 -0.00667 1.88657 A6 1.89111 0.00004 0.00000 0.00164 0.00162 1.89273 A7 2.29575 -0.00001 0.00000 -0.00160 -0.00152 2.29423 A8 1.95215 0.00003 0.00000 0.00078 0.00075 1.95290 A9 1.97372 -0.00002 0.00000 0.00023 0.00018 1.97390 A10 2.31951 -0.00011 0.00000 -0.00310 -0.00290 2.31661 A11 1.96590 0.00001 0.00000 0.00055 0.00043 1.96634 A12 1.98854 0.00009 0.00000 0.00142 0.00131 1.98985 A13 1.18927 0.00013 0.00000 0.01446 0.01449 1.20376 A14 2.00001 0.00004 0.00000 0.00118 0.00111 2.00112 A15 2.28935 -0.00006 0.00000 -0.00131 -0.00124 2.28811 A16 1.81567 -0.00000 0.00000 -0.00853 -0.00853 1.80714 A17 1.84871 -0.00008 0.00000 -0.00154 -0.00157 1.84714 A18 1.98588 0.00001 0.00000 -0.00058 -0.00060 1.98528 A19 1.65294 -0.00008 0.00000 0.01403 0.01395 1.66689 A20 1.29689 0.00022 0.00000 0.01246 0.01208 1.30896 A21 2.93740 0.00015 0.00000 0.02515 0.02487 2.96226 A22 2.13990 -0.00000 0.00000 -0.00519 -0.00517 2.13473 A23 1.86103 0.00014 0.00000 -0.00300 -0.00301 1.85802 A24 2.27887 -0.00014 0.00000 0.00807 0.00806 2.28694 A25 2.18842 0.00006 0.00000 0.00097 0.00097 2.18939 A26 1.94016 -0.00019 0.00000 -0.00211 -0.00211 1.93804 A27 2.15442 0.00013 0.00000 0.00113 0.00113 2.15555 A28 2.00721 -0.00014 0.00000 -0.00108 -0.00108 2.00614 A29 1.83712 -0.00012 0.00000 -0.00102 -0.00102 1.83610 A30 1.93076 -0.00000 0.00000 -0.00003 -0.00003 1.93073 A31 1.93074 0.00001 0.00000 -0.00001 -0.00001 1.93074 A32 1.93109 0.00004 0.00000 0.00032 0.00032 1.93142 A33 1.93104 0.00004 0.00000 0.00036 0.00036 1.93140 A34 1.90276 0.00003 0.00000 0.00034 0.00034 1.90310 A35 2.18183 0.00004 0.00000 -0.00138 -0.00138 2.18044 A36 1.94857 0.00006 0.00000 0.00150 0.00150 1.95007 A37 2.15177 -0.00010 0.00000 0.00006 0.00006 2.15182 A38 2.00249 0.00012 0.00000 0.00065 0.00065 2.00314 A39 1.83964 0.00005 0.00000 0.00022 0.00022 1.83986 A40 1.93871 0.00000 0.00000 -0.00015 -0.00015 1.93855 A41 1.93817 0.00002 0.00000 0.00043 0.00043 1.93860 A42 1.92925 -0.00003 0.00000 -0.00050 -0.00050 1.92875 A43 1.92185 -0.00001 0.00000 0.00024 0.00024 1.92209 A44 1.89618 -0.00003 0.00000 -0.00023 -0.00023 1.89596 A45 2.12560 -0.00015 0.00000 -0.00146 -0.00147 2.12413 A46 2.08391 0.00015 0.00000 0.00123 0.00123 2.08515 A47 2.06903 0.00000 0.00000 0.00005 0.00005 2.06907 A48 2.10445 0.00000 0.00000 0.00007 0.00007 2.10452 A49 2.07948 0.00001 0.00000 0.00005 0.00005 2.07953 A50 2.09881 -0.00001 0.00000 -0.00011 -0.00012 2.09869 A51 2.09779 -0.00000 0.00000 -0.00004 -0.00004 2.09775 A52 2.08918 -0.00001 0.00000 -0.00007 -0.00007 2.08911 A53 2.09622 0.00001 0.00000 0.00011 0.00011 2.09633 A54 2.09343 -0.00000 0.00000 -0.00009 -0.00009 2.09335 A55 2.09479 0.00000 0.00000 0.00006 0.00006 2.09485 A56 2.09492 -0.00000 0.00000 0.00002 0.00002 2.09494 A57 2.09479 0.00001 0.00000 0.00021 0.00021 2.09500 A58 2.09718 -0.00000 0.00000 -0.00003 -0.00003 2.09715 A59 2.09118 -0.00000 0.00000 -0.00018 -0.00018 2.09100 A60 2.10648 -0.00001 0.00000 -0.00020 -0.00020 2.10628 A61 2.08095 0.00001 0.00000 0.00019 0.00019 2.08114 A62 2.09528 0.00000 0.00000 -0.00001 -0.00001 2.09527 A63 2.20779 0.00011 0.00000 0.00163 0.00163 2.20941 A64 2.01044 -0.00009 0.00000 -0.00129 -0.00129 2.00915 A65 2.06293 -0.00002 0.00000 -0.00030 -0.00030 2.06262 A66 2.10264 0.00002 0.00000 0.00020 0.00020 2.10284 A67 2.11217 -0.00003 0.00000 -0.00056 -0.00057 2.11161 A68 2.06829 0.00001 0.00000 0.00039 0.00039 2.06867 A69 2.10860 0.00000 0.00000 -0.00001 -0.00001 2.10859 A70 2.07698 0.00000 0.00000 0.00005 0.00005 2.07704 A71 2.09761 -0.00001 0.00000 -0.00004 -0.00004 2.09756 A72 2.08214 -0.00001 0.00000 -0.00005 -0.00005 2.08209 A73 2.10100 0.00000 0.00000 0.00002 0.00002 2.10102 A74 2.09999 0.00000 0.00000 0.00003 0.00003 2.10002 A75 2.09264 -0.00001 0.00000 0.00004 0.00004 2.09268 A76 2.10128 -0.00000 0.00000 -0.00005 -0.00005 2.10123 A77 2.08911 0.00001 0.00000 0.00002 0.00002 2.08912 A78 2.11710 0.00002 0.00000 0.00013 0.00013 2.11723 A79 2.08176 -0.00002 0.00000 -0.00032 -0.00032 2.08143 A80 2.08433 0.00000 0.00000 0.00019 0.00019 2.08452 D1 1.24678 -0.00000 0.00000 -0.01167 -0.01175 1.23502 D2 -1.49107 0.00001 0.00000 -0.01001 -0.01005 -1.50113 D3 3.02253 -0.00004 0.00000 -0.01293 -0.01298 3.00954 D4 0.28468 -0.00003 0.00000 -0.01127 -0.01129 0.27339 D5 -0.89602 -0.00001 0.00000 -0.00313 -0.00317 -0.89919 D6 2.64932 -0.00000 0.00000 -0.00146 -0.00147 2.64785 D7 -1.22138 -0.00005 0.00000 0.01389 0.01378 -1.20760 D8 1.84047 -0.00007 0.00000 0.01292 0.01287 1.85334 D9 3.14042 -0.00002 0.00000 0.01255 0.01249 -3.13027 D10 -0.08092 -0.00004 0.00000 0.01158 0.01158 -0.06933 D11 1.17473 -0.00005 0.00000 0.01326 0.01320 1.18793 D12 -2.04661 -0.00007 0.00000 0.01229 0.01229 -2.03433 D13 1.48070 0.00001 0.00000 0.00443 0.00443 1.48513 D14 -1.73092 0.00006 0.00000 0.00498 0.00498 -1.72594 D15 -0.59086 -0.00000 0.00000 0.01066 0.01067 -0.58019 D16 2.48070 0.00005 0.00000 0.01121 0.01122 2.49192 D17 -2.43773 0.00001 0.00000 0.01426 0.01425 -2.42347 D18 0.63383 0.00007 0.00000 0.01481 0.01481 0.64864 D19 0.46146 -0.00009 0.00000 -0.01360 -0.01362 0.44785 D20 -2.52221 -0.00006 0.00000 -0.00421 -0.00420 -2.52640 D21 -3.08771 -0.00010 0.00000 -0.01519 -0.01524 -3.10294 D22 0.21181 -0.00006 0.00000 -0.00580 -0.00582 0.20599 D23 -1.09298 -0.00001 0.00000 0.00505 0.00514 -1.08784 D24 -2.76763 -0.00004 0.00000 0.00928 0.00928 -2.75835 D25 0.51968 0.00001 0.00000 0.01582 0.01583 0.53551 D26 1.88913 -0.00004 0.00000 -0.00450 -0.00444 1.88469 D27 0.21448 -0.00008 0.00000 -0.00027 -0.00030 0.21418 D28 -2.78140 -0.00003 0.00000 0.00627 0.00625 -2.77515 D29 0.63042 0.00000 0.00000 -0.00062 -0.00088 0.62954 D30 -2.58257 0.00005 0.00000 0.00019 0.00083 -2.58174 D31 2.57156 0.00006 0.00000 0.00512 0.00469 2.57625 D32 -0.64143 0.00012 0.00000 0.00593 0.00640 -0.63503 D33 -1.61313 0.00003 0.00000 -0.00030 -0.00071 -1.61384 D34 1.45707 0.00009 0.00000 0.00051 0.00100 1.45807 D35 0.50532 -0.00006 0.00000 -0.00298 -0.00298 0.50234 D36 -2.74129 -0.00007 0.00000 -0.00501 -0.00502 -2.74631 D37 1.80805 0.00004 0.00000 0.01490 0.01491 1.82295 D38 -1.43856 0.00003 0.00000 0.01286 0.01287 -1.42569 D39 -2.49148 -0.00001 0.00000 0.00341 0.00341 -2.48807 D40 0.54510 -0.00002 0.00000 0.00137 0.00137 0.54647 D41 0.40661 -0.00004 0.00000 -0.01008 -0.00989 0.39672 D42 -2.63432 -0.00003 0.00000 -0.00806 -0.00794 -2.64226 D43 0.06111 -0.00006 0.00000 -0.05096 -0.05102 0.01009 D44 -2.97982 -0.00005 0.00000 -0.04894 -0.04907 -3.02889 D45 -1.65837 -0.00000 0.00000 0.00442 0.00437 -1.65400 D46 1.53045 -0.00005 0.00000 0.00021 0.00016 1.53061 D47 -1.30016 -0.00000 0.00000 0.04520 0.04525 -1.25491 D48 1.88866 -0.00005 0.00000 0.04099 0.04104 1.92970 D49 -0.33675 -0.00004 0.00000 -0.01571 -0.01573 -0.35249 D50 2.82536 -0.00002 0.00000 -0.01509 -0.01512 2.81024 D51 2.71638 -0.00006 0.00000 -0.01769 -0.01767 2.69871 D52 -0.40469 -0.00003 0.00000 -0.01707 -0.01705 -0.42174 D53 3.12063 -0.00001 0.00000 -0.00121 -0.00121 3.11942 D54 -0.00092 0.00002 0.00000 -0.00060 -0.00060 -0.00152 D55 3.13034 0.00000 0.00000 -0.00046 -0.00046 3.12988 D56 -1.06636 -0.00002 0.00000 -0.00068 -0.00068 -1.06705 D57 1.04393 0.00002 0.00000 -0.00028 -0.00028 1.04365 D58 3.09474 0.00001 0.00000 -0.00034 -0.00034 3.09440 D59 -0.00059 -0.00004 0.00000 -0.00442 -0.00442 -0.00500 D60 -3.05807 0.00000 0.00000 -0.00549 -0.00549 -3.06357 D61 -0.96807 -0.00000 0.00000 -0.00604 -0.00604 -0.97411 D62 1.14425 -0.00002 0.00000 -0.00614 -0.00614 1.13811 D63 3.04473 0.00001 0.00000 -0.00169 -0.00169 3.04305 D64 -0.06458 -0.00001 0.00000 -0.00203 -0.00203 -0.06660 D65 0.00729 0.00001 0.00000 0.00026 0.00026 0.00756 D66 -3.10201 -0.00000 0.00000 -0.00008 -0.00008 -3.10210 D67 -3.06792 0.00001 0.00000 0.00191 0.00191 -3.06600 D68 0.10691 0.00001 0.00000 0.00271 0.00271 0.10963 D69 -0.02793 -0.00001 0.00000 -0.00015 -0.00015 -0.02809 D70 -3.13629 -0.00001 0.00000 0.00064 0.00064 -3.13564 D71 0.01197 -0.00001 0.00000 -0.00030 -0.00030 0.01168 D72 -3.13119 -0.00001 0.00000 -0.00009 -0.00009 -3.13128 D73 3.12093 0.00001 0.00000 0.00005 0.00005 3.12098 D74 -0.02224 0.00001 0.00000 0.00026 0.00026 -0.02198 D75 -0.01101 0.00000 0.00000 0.00023 0.00023 -0.01078 D76 3.14024 0.00000 0.00000 0.00063 0.00063 3.14087 D77 3.13217 0.00000 0.00000 0.00002 0.00002 3.13219 D78 0.00023 0.00000 0.00000 0.00042 0.00042 0.00065 D79 -0.00953 0.00000 0.00000 -0.00013 -0.00013 -0.00966 D80 3.14100 0.00000 0.00000 0.00026 0.00026 3.14126 D81 3.12240 -0.00000 0.00000 -0.00053 -0.00053 3.12187 D82 -0.01025 0.00000 0.00000 -0.00014 -0.00014 -0.01039 D83 0.02923 0.00000 0.00000 0.00009 0.00009 0.02932 D84 3.13731 0.00000 0.00000 -0.00071 -0.00071 3.13660 D85 -3.12127 -0.00000 0.00000 -0.00029 -0.00029 -3.12157 D86 -0.01319 -0.00000 0.00000 -0.00110 -0.00110 -0.01429 D87 3.08416 0.00003 0.00000 0.00026 0.00026 3.08442 D88 -0.04342 0.00001 0.00000 -0.00139 -0.00138 -0.04480 D89 0.01448 -0.00002 0.00000 -0.00028 -0.00028 0.01420 D90 -3.11310 -0.00004 0.00000 -0.00192 -0.00192 -3.11502 D91 -3.10585 -0.00004 0.00000 -0.00027 -0.00027 -3.10612 D92 0.03642 -0.00003 0.00000 -0.00026 -0.00026 0.03616 D93 -0.02813 0.00002 0.00000 0.00032 0.00032 -0.02781 D94 3.11414 0.00002 0.00000 0.00033 0.00033 3.11447 D95 0.00305 0.00001 0.00000 0.00005 0.00005 0.00310 D96 -3.13751 -0.00001 0.00000 -0.00081 -0.00081 -3.13833 D97 3.13098 0.00003 0.00000 0.00165 0.00165 3.13262 D98 -0.00959 0.00002 0.00000 0.00078 0.00078 -0.00881 D99 -0.00754 0.00000 0.00000 0.00013 0.00013 -0.00740 D100 -3.13781 -0.00001 0.00000 -0.00044 -0.00044 -3.13825 D101 3.13302 0.00002 0.00000 0.00101 0.00101 3.13402 D102 0.00274 0.00001 0.00000 0.00044 0.00044 0.00318 D103 -0.00587 -0.00000 0.00000 -0.00009 -0.00009 -0.00596 D104 -3.12854 -0.00001 0.00000 -0.00049 -0.00049 -3.12903 D105 3.12441 0.00000 0.00000 0.00048 0.00048 3.12489 D106 0.00174 0.00000 0.00000 0.00008 0.00008 0.00182 D107 0.02408 -0.00001 0.00000 -0.00013 -0.00013 0.02394 D108 -3.11820 -0.00001 0.00000 -0.00014 -0.00014 -3.11834 D109 -3.13631 -0.00000 0.00000 0.00026 0.00026 -3.13604 D110 0.00460 -0.00001 0.00000 0.00025 0.00025 0.00486 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.080409 0.001800 NO RMS Displacement 0.022701 0.001200 NO Predicted change in Energy=-1.124132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414213 -0.224350 -0.356027 2 6 0 0.304783 -0.674745 0.990735 3 6 0 1.250105 -0.717399 2.045074 4 6 0 2.382527 0.016377 2.313976 5 6 0 2.706672 -1.721535 -0.657691 6 6 0 1.495823 -1.590799 -1.007697 7 6 0 0.622084 -2.455851 -1.848988 8 8 0 -0.591527 -2.503085 -1.788731 9 8 0 1.354617 -3.215024 -2.685017 10 6 0 0.594207 -4.105654 -3.518553 11 1 0 1.332411 -4.625203 -4.129810 12 1 0 0.029619 -4.815966 -2.908603 13 1 0 -0.101441 -3.544199 -4.147910 14 6 0 4.013960 -1.663884 -0.123054 15 8 0 4.854308 -0.815261 -0.409925 16 8 0 4.260503 -2.706718 0.723265 17 6 0 5.589219 -2.745920 1.256008 18 1 0 5.641996 -3.668482 1.836158 19 1 0 6.333725 -2.753809 0.455265 20 1 0 5.779892 -1.882742 1.902527 21 1 0 3.096463 -0.474918 2.976364 22 6 0 2.722979 1.395615 2.005991 23 6 0 1.734333 2.393526 1.884805 24 6 0 2.091631 3.724999 1.705672 25 6 0 3.439608 4.087001 1.629727 26 6 0 4.432029 3.109781 1.747040 27 6 0 4.078959 1.779891 1.950700 28 1 0 4.850008 1.019434 2.037275 29 1 0 5.480868 3.387168 1.688228 30 1 0 3.715859 5.128551 1.488985 31 1 0 1.318356 4.483272 1.623628 32 1 0 0.688942 2.113979 1.963034 33 1 0 1.122139 -1.588684 2.689546 34 1 0 -0.506282 -1.391282 1.114764 35 1 0 -0.502709 -0.484935 -0.882480 36 6 0 0.928087 1.086087 -0.909759 37 6 0 2.262200 1.409695 -1.185943 38 6 0 2.588173 2.639031 -1.761274 39 6 0 1.595858 3.569367 -2.068786 40 6 0 0.261528 3.257528 -1.803545 41 6 0 -0.065647 2.023723 -1.243753 42 1 0 -1.109856 1.779913 -1.060335 43 1 0 -0.527403 3.964768 -2.046847 44 1 0 1.857341 4.523286 -2.519544 45 1 0 3.630811 2.863953 -1.968170 46 1 0 3.061703 0.711265 -0.970085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424289 0.000000 3 C 2.589807 1.416716 0.000000 4 C 3.325828 2.558444 1.375905 0.000000 5 C 2.754619 3.095505 3.230297 3.457776 0.000000 6 C 1.860574 2.500293 3.184748 3.795099 1.267182 7 C 2.692905 3.367053 4.310493 5.151829 2.510759 8 O 2.873462 3.445523 4.612846 5.659054 3.573259 9 O 3.905468 4.589807 5.350030 6.040570 2.858078 10 C 5.009839 5.673499 6.547093 7.362583 4.281479 11 H 5.869584 6.548444 7.308002 8.010580 4.730273 12 H 5.267494 5.694758 6.544216 7.494202 4.669981 13 H 5.066129 5.899530 6.940499 7.784842 4.836241 14 C 3.883904 3.997114 3.638064 3.379936 1.413564 15 O 4.479567 4.762329 4.361981 3.771069 2.344155 16 O 4.703293 4.455129 3.842794 3.670478 2.300439 17 C 5.978098 5.682024 4.854424 4.362620 3.608419 18 H 6.633056 6.177624 5.295398 4.942735 4.315787 19 H 6.488218 6.399795 5.702425 5.171141 3.931892 20 H 6.053251 5.680444 4.679457 3.913827 4.003172 21 H 4.285100 3.431637 2.082099 1.090795 3.861651 22 C 3.678834 3.341378 2.575988 1.453637 4.100255 23 C 3.690166 3.501037 3.152462 2.501035 4.933908 24 C 4.760430 4.802261 4.534122 3.769420 5.968960 25 C 5.628853 5.736694 5.296102 4.260938 6.285584 26 C 5.628692 5.650557 4.986057 3.753801 5.665792 27 C 4.771618 4.603387 3.774623 2.473829 4.576773 28 H 5.191452 4.962314 3.996992 2.677900 4.401095 29 H 6.549278 6.616456 5.905435 4.620986 6.268839 30 H 6.554272 6.749958 6.369011 5.347214 7.249162 31 H 5.186349 5.294621 5.218165 4.643510 6.755106 32 H 3.304740 2.978242 2.887618 2.718699 5.064642 33 H 3.411463 2.095069 1.091264 2.075054 3.705724 34 H 2.090997 1.089327 2.098688 3.429990 3.684255 35 H 1.088946 2.048660 3.420084 4.335117 3.446713 36 C 1.512591 2.664754 3.476679 3.694880 3.333113 37 C 2.602676 3.593647 3.998542 3.768985 3.206431 38 C 3.860022 4.875298 5.248269 4.850594 4.499607 39 C 4.326907 5.388881 5.951450 5.696595 5.587373 40 C 3.773871 4.824173 5.620427 5.653112 5.664166 41 C 2.464174 3.523051 4.478989 4.762398 4.696400 42 H 2.614557 3.497633 4.631366 5.166505 5.195011 43 H 4.614566 5.607541 6.467306 6.563098 6.687528 44 H 5.413268 6.461581 6.976336 6.629553 6.571579 45 H 4.741637 5.686824 5.882174 5.291850 4.857786 46 H 2.874308 3.656015 3.796598 3.424793 2.478336 6 7 8 9 10 6 C 0.000000 7 C 1.489800 0.000000 8 O 2.408175 1.216024 0.000000 9 O 2.339112 1.346066 2.257800 0.000000 10 C 3.666307 2.347355 2.639408 1.437438 0.000000 11 H 4.356822 3.226887 3.699401 2.019040 1.090188 12 H 4.020560 2.654043 2.643739 2.090126 1.093316 13 H 4.028394 2.644434 2.624848 2.090100 1.093274 14 C 2.670009 3.887272 4.968827 4.005221 5.402441 15 O 3.498316 4.761739 5.865745 4.814846 6.216005 16 O 3.447457 4.462903 5.467520 4.507653 5.778561 17 C 4.818148 5.864944 6.894274 5.803756 7.042404 18 H 5.440131 6.344311 7.304435 6.247260 7.371853 19 H 5.186342 6.166133 7.284057 5.904710 7.110610 20 H 5.187281 6.403538 7.389532 6.511804 7.824371 21 H 4.436213 5.773272 6.357740 6.526365 7.850317 22 C 4.416661 5.840241 6.370693 6.718330 8.081845 23 C 4.929331 6.220511 6.548381 7.244535 8.528512 24 C 5.997922 7.279978 7.628841 8.245317 9.531733 25 C 6.555282 7.927724 8.447789 8.734058 10.085668 26 C 6.189130 7.643517 8.321181 8.313648 9.722030 27 C 5.175544 6.658011 7.358034 7.339011 8.757617 28 H 5.228358 6.712375 7.527068 7.242129 8.674422 29 H 6.923060 8.382157 9.146491 8.929735 10.350479 30 H 7.504108 8.845149 9.356220 9.623564 10.958590 31 H 6.621911 7.790717 8.006311 8.822102 10.036736 32 H 4.816813 5.951414 6.085444 7.102519 8.290996 33 H 3.716080 4.647615 4.881367 5.620050 6.719699 34 H 2.924564 3.345197 3.110250 4.607311 5.481471 35 H 2.287519 2.466537 2.214070 3.761939 4.611042 36 C 2.738181 3.677107 3.995495 4.672582 5.819920 37 C 3.101946 4.251124 4.880262 4.945599 6.216297 38 C 4.433121 5.461778 6.045875 6.053504 7.249463 39 C 5.269083 6.107357 6.460477 6.816590 7.874712 40 C 5.065879 5.724925 5.823452 6.623123 7.567588 41 C 3.944449 4.572293 4.589721 5.615947 6.571102 42 H 4.260755 4.643629 4.375306 5.801949 6.602013 43 H 6.003133 6.525704 6.473319 7.449743 8.279834 44 H 6.308598 7.119260 7.476693 7.756388 8.777935 45 H 5.032444 6.112851 6.831210 6.530611 7.758871 46 H 2.784402 4.093267 4.934401 4.612036 5.982135 11 12 13 14 15 11 H 0.000000 12 H 1.795829 0.000000 13 H 1.795781 1.780576 0.000000 14 C 5.658110 5.793952 6.055706 0.000000 15 O 6.384118 6.747345 6.780788 1.228267 0.000000 16 O 5.983865 5.961524 6.592137 1.365483 2.283492 17 C 7.117524 7.248326 7.888167 2.356704 2.653840 18 H 7.421631 7.438296 8.295274 3.241516 3.715670 19 H 7.038335 7.437059 7.951433 2.627489 2.587507 20 H 7.980618 8.050864 8.599901 2.696181 2.709918 21 H 8.416320 7.929885 8.390611 3.444101 3.830509 22 C 8.708156 8.366073 8.381504 3.944616 3.907325 23 C 9.252009 8.823808 8.661425 5.068606 5.029547 24 C 10.215436 9.924289 9.587242 6.006633 5.720322 25 C 10.654343 10.558754 10.205651 6.039436 5.494882 26 C 10.196812 10.191845 9.978889 5.143920 4.498530 27 C 9.248856 9.138671 9.111241 4.020480 3.592844 28 H 9.070190 9.041557 9.143309 3.544882 3.058580 29 H 10.735798 10.869149 10.642675 5.562885 4.738695 30 H 11.505972 11.481314 11.025559 6.987467 6.342777 31 H 10.773418 10.424864 9.988330 6.935755 6.686759 32 H 9.107874 8.496570 8.365603 5.447913 5.617976 33 H 7.467816 6.553490 7.216093 4.034725 4.912635 34 H 6.429976 5.310663 5.700411 4.694581 5.602892 35 H 5.572668 4.811068 4.492565 4.729371 5.387955 36 C 6.568945 6.295781 5.743266 4.207595 4.390919 37 C 6.778705 6.834532 6.237075 3.693952 3.503092 38 C 7.743125 7.964895 7.152788 4.819928 4.346682 39 C 8.453887 8.571594 7.603052 6.084407 5.709140 40 C 8.288289 8.152070 7.203560 6.412885 6.294713 41 C 7.381876 7.040039 6.279901 5.612272 5.741172 42 H 7.510782 6.944071 6.236680 6.244335 6.536758 43 H 9.032455 8.840486 7.809000 7.483761 7.381802 44 H 9.303943 9.524367 8.460066 6.976764 6.475523 45 H 8.126671 8.534293 7.729513 4.904341 4.178719 46 H 6.438338 6.595580 6.181668 2.695475 2.420226 16 17 18 19 20 16 O 0.000000 17 C 1.432075 0.000000 18 H 2.017930 1.091091 0.000000 19 H 2.091002 1.093408 1.794988 0.000000 20 H 2.092401 1.095180 1.792285 1.777654 0.000000 21 H 3.378221 3.785618 4.240124 4.693521 3.214947 22 C 4.564921 5.092162 5.847613 5.714889 4.483643 23 C 5.808890 6.455186 7.212498 7.049329 5.886708 24 C 6.858288 7.369403 8.202784 7.844349 6.714818 25 C 6.902910 7.172816 8.064777 7.520103 6.417879 26 C 5.908401 5.989109 6.885986 6.298160 5.173606 27 C 4.655020 4.821456 5.669300 5.279652 4.038610 28 H 3.994790 3.915954 4.758597 4.352187 3.050486 29 H 6.289348 6.149254 7.059040 6.321326 5.282735 30 H 7.891413 8.097595 9.012120 8.369790 7.320483 31 H 7.820667 8.404559 9.229849 8.882248 7.778767 32 H 6.126353 6.937667 7.614834 7.604755 6.472652 33 H 3.868538 4.832083 5.048063 5.788796 4.732921 34 H 4.960431 6.245808 6.596011 7.005505 6.354376 35 H 5.495719 6.840816 7.435278 7.326266 7.012932 36 C 5.306330 6.411004 7.236499 6.769712 6.345306 37 C 4.958139 5.856732 6.807642 6.050259 5.723019 38 C 6.127532 6.863523 7.877313 6.930001 6.637540 39 C 7.367844 8.178266 9.165494 8.294622 7.937440 40 C 7.612411 8.589909 9.495603 8.837984 8.402957 41 C 6.705356 7.808700 8.629266 8.164767 7.702589 42 H 7.221623 8.409887 9.146703 8.846387 8.346390 43 H 8.666389 9.662051 10.554890 9.923452 9.464296 44 H 8.280336 9.001281 10.020021 9.046746 8.716554 45 H 6.218739 6.760278 7.822434 6.688649 6.490913 46 H 3.998396 4.826588 5.806470 4.974383 4.729622 21 22 23 24 25 21 H 0.000000 22 C 2.140095 0.000000 23 C 3.357807 1.409940 0.000000 24 C 4.501516 2.432040 1.390170 0.000000 25 C 4.768886 2.810460 2.416792 1.397803 0.000000 26 C 4.018089 2.434393 2.794559 2.420261 1.397719 27 C 2.664854 1.410463 2.424492 2.791587 2.415481 28 H 2.487949 2.160265 3.408637 3.877974 3.400778 29 H 4.718091 3.416608 3.881042 3.406077 2.158687 30 H 5.830506 3.897167 3.400511 2.157551 1.086715 31 H 5.438309 3.413618 2.146693 1.086123 2.157957 32 H 3.677688 2.157591 1.084947 2.151548 3.401481 33 H 2.284884 3.454848 4.108574 5.490277 6.221517 34 H 4.157529 4.357661 4.465209 5.768419 6.771028 35 H 5.276819 4.720678 4.576873 5.581459 6.538781 36 C 4.715988 3.437883 3.188889 3.893349 4.664998 37 C 4.644627 3.225052 3.267425 3.708256 4.059835 38 C 5.692121 3.969451 3.752760 3.666823 3.784237 39 C 6.637891 4.753883 4.127065 3.810058 4.164896 40 C 6.694441 4.902859 4.064429 3.985274 4.751376 41 C 5.835369 4.328024 3.628300 4.030794 4.980042 42 H 6.250786 4.923481 4.140022 4.656573 5.766863 43 H 7.620752 5.795776 4.800223 4.582382 5.410112 44 H 7.531432 5.568853 4.893803 4.306345 4.462104 45 H 5.990158 4.332912 4.320109 4.075240 3.804900 46 H 4.121007 3.072474 3.569637 4.145275 4.277549 26 27 28 29 30 26 C 0.000000 27 C 1.390951 0.000000 28 H 2.151394 1.086419 0.000000 29 H 1.086493 2.148856 2.475073 0.000000 30 H 2.157527 3.399786 4.297878 2.487442 0.000000 31 H 3.405388 3.877651 4.964055 4.304895 2.486470 32 H 3.879301 3.406462 4.303256 4.965791 4.298208 33 H 5.824024 4.542683 4.596166 6.690311 7.299997 34 H 6.711651 5.637336 5.945790 7.681693 7.776550 35 H 6.647406 5.843632 6.280102 7.576604 7.411572 36 C 4.840612 4.311795 4.906212 5.724712 5.465085 37 C 4.025027 3.643650 4.151890 4.746692 4.806065 38 C 3.991200 4.091370 4.708287 4.563602 4.246595 39 C 4.776569 5.052156 5.826782 5.407555 4.425290 40 C 5.479194 5.554327 6.388671 6.280987 5.125805 41 C 5.509397 5.238486 5.994781 6.420228 5.604248 42 H 6.353140 5.999177 6.759696 7.319529 6.403119 43 H 6.302424 6.478629 7.366926 7.098150 5.644623 44 H 5.179842 5.696041 6.480559 5.667986 4.459680 45 H 3.808565 4.090668 4.575181 4.131067 4.133710 46 H 3.874718 3.272271 3.512438 4.481010 5.097780 31 32 33 34 35 31 H 0.000000 32 H 2.474854 0.000000 33 H 6.167927 3.798051 0.000000 34 H 6.172408 3.799339 2.273909 0.000000 35 H 5.854907 4.033775 4.076489 2.193276 0.000000 36 C 4.255728 3.060505 4.488546 3.506204 2.125096 37 C 4.269825 3.589877 5.030848 4.561054 3.365477 38 C 4.058475 4.213458 6.311309 5.838721 4.481629 39 C 3.813941 4.381350 7.033607 6.257957 4.716851 40 C 3.790099 3.959483 6.664405 5.542337 3.929180 41 C 4.023272 3.295609 5.470938 4.173610 2.571947 42 H 4.517523 3.533841 5.512790 3.892536 2.351552 43 H 4.141021 4.580836 7.482996 6.219606 4.599589 44 H 4.178275 5.221439 8.064200 7.333282 5.773396 45 H 4.568441 4.967033 6.914747 6.687828 5.429527 46 H 4.898432 4.025020 4.737570 4.636573 3.760798 36 37 38 39 40 36 C 0.000000 37 C 1.400306 0.000000 38 C 2.427467 1.395898 0.000000 39 C 2.820628 2.426439 1.394553 0.000000 40 C 2.440965 2.792599 2.407821 1.395720 0.000000 41 C 1.406492 2.408162 2.772939 2.414600 1.393803 42 H 2.158073 3.394643 3.860675 3.397059 2.148581 43 H 3.420267 3.879618 3.397932 2.159875 1.087104 44 H 3.907590 3.411283 2.158589 1.086976 2.159031 45 H 3.403786 2.144724 1.086503 2.156099 3.396184 46 H 2.167129 1.083330 2.136935 3.394789 3.875447 41 42 43 44 45 41 C 0.000000 42 H 1.087869 0.000000 43 H 2.150775 2.466992 0.000000 44 H 3.401961 4.296468 2.494471 0.000000 45 H 3.859347 4.947042 4.302176 2.490501 0.000000 46 H 3.402610 4.307209 4.962497 4.287519 2.440107 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.700653 1.276359 1.031520 2 6 0 -0.590523 0.450968 2.187029 3 6 0 -0.031800 -0.838155 2.368893 4 6 0 0.947317 -1.534451 1.698358 5 6 0 -1.733492 -0.853856 -0.376797 6 6 0 -1.983187 0.286103 0.117061 7 6 0 -3.258975 1.048187 0.222408 8 8 0 -3.505977 1.897904 1.056484 9 8 0 -4.135113 0.656763 -0.721553 10 6 0 -5.409452 1.320410 -0.678382 11 1 0 -5.979983 0.897832 -1.505686 12 1 0 -5.911291 1.128900 0.273889 13 1 0 -5.286321 2.399205 -0.806014 14 6 0 -1.223068 -2.090880 -0.832211 15 8 0 -0.416684 -2.224257 -1.749051 16 8 0 -1.776870 -3.143838 -0.162041 17 6 0 -1.350147 -4.434010 -0.613928 18 1 0 -1.938201 -5.151583 -0.039678 19 1 0 -1.535275 -4.556592 -1.684555 20 1 0 -0.282074 -4.584344 -0.424089 21 1 0 0.903770 -2.616975 1.825159 22 6 0 2.127726 -1.075642 0.984783 23 6 0 2.789626 0.118158 1.337858 24 6 0 3.981518 0.475872 0.718177 25 6 0 4.530282 -0.340750 -0.274719 26 6 0 3.886136 -1.527082 -0.637089 27 6 0 2.706209 -1.900580 -0.002254 28 1 0 2.202837 -2.820294 -0.286943 29 1 0 4.309387 -2.164324 -1.408611 30 1 0 5.461788 -0.058184 -0.757835 31 1 0 4.484310 1.393925 1.008079 32 1 0 2.372802 0.741482 2.121972 33 1 0 -0.582273 -1.436089 3.097119 34 1 0 -1.337484 0.702898 2.938837 35 1 0 -1.316573 2.138971 1.281213 36 6 0 0.352956 1.712202 0.037599 37 6 0 0.785046 0.999047 -1.087375 38 6 0 1.721850 1.554032 -1.960827 39 6 0 2.248320 2.824672 -1.730436 40 6 0 1.822409 3.548560 -0.615707 41 6 0 0.875189 3.001109 0.247865 42 1 0 0.532488 3.580760 1.102276 43 1 0 2.212331 4.545324 -0.425398 44 1 0 2.975135 3.251320 -2.416897 45 1 0 2.037962 0.980788 -2.827981 46 1 0 0.394120 0.012764 -1.306523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2754918 0.1784706 0.1356167 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.4146039439 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.26D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000120 -0.000425 0.002709 Ang= -0.31 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12357748 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.000054615 -0.000090718 0.000083756 2 6 -0.000022547 0.000039644 -0.000082976 3 6 0.000260025 0.000233436 0.000192661 4 6 -0.000289590 -0.000322024 -0.000084809 5 6 -0.000561309 -0.000055497 -0.000060608 6 6 0.000562495 0.000120046 0.000163413 7 6 0.000054654 0.000029693 0.000239672 8 8 0.000063186 0.000010157 -0.000040639 9 8 -0.000073867 0.000020319 0.000010659 10 6 0.000040144 -0.000082684 -0.000106700 11 1 -0.000035916 -0.000048254 -0.000044466 12 1 0.000000285 0.000000857 -0.000018561 13 1 0.000005057 -0.000021776 0.000002979 14 6 0.000141721 0.000099812 -0.000040849 15 8 -0.000117355 -0.000057879 0.000025740 16 8 -0.000069880 0.000018226 -0.000031420 17 6 0.000000040 0.000015694 -0.000054857 18 1 -0.000028658 0.000008162 -0.000016804 19 1 -0.000008796 0.000002144 -0.000013465 20 1 -0.000022992 0.000017806 0.000004374 21 1 -0.000032588 -0.000029386 -0.000007789 22 6 -0.000002962 0.000031364 -0.000082109 23 6 -0.000004522 0.000013253 -0.000025329 24 6 -0.000001005 0.000013774 -0.000015511 25 6 0.000007216 0.000009371 0.000018039 26 6 0.000002777 0.000019299 0.000013980 27 6 -0.000024009 -0.000009092 -0.000002702 28 1 0.000001580 -0.000001613 0.000002771 29 1 -0.000000668 0.000001886 -0.000004666 30 1 0.000000569 -0.000002742 -0.000009271 31 1 -0.000002140 0.000010305 0.000000054 32 1 -0.000001931 -0.000003540 0.000003294 33 1 0.000046658 0.000003178 -0.000006022 34 1 0.000021837 -0.000014228 0.000006689 35 1 0.000022861 0.000034850 -0.000086566 36 6 0.000023886 -0.000078037 -0.000043581 37 6 -0.000009909 0.000042530 0.000054336 38 6 0.000016829 -0.000019804 0.000030445 39 6 -0.000028428 0.000012349 0.000010571 40 6 0.000009704 0.000009996 0.000015902 41 6 -0.000006044 0.000031890 -0.000002063 42 1 0.000015629 0.000012343 0.000007120 43 1 -0.000000777 0.000001724 -0.000000318 44 1 -0.000000925 -0.000004998 -0.000008451 45 1 -0.000001542 -0.000002182 -0.000002977 46 1 -0.000003408 -0.000019652 0.000007054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562495 RMS 0.000095737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000674354 RMS 0.000068814 Search for a saddle point. Step number 78 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 53 54 68 69 70 71 72 73 74 76 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02078 0.00016 0.00170 0.00321 0.00632 Eigenvalues --- 0.00728 0.01192 0.01318 0.01482 0.01533 Eigenvalues --- 0.01712 0.01765 0.01909 0.01945 0.02013 Eigenvalues --- 0.02100 0.02121 0.02135 0.02137 0.02146 Eigenvalues --- 0.02152 0.02153 0.02155 0.02157 0.02167 Eigenvalues --- 0.02177 0.02236 0.02248 0.02298 0.02335 Eigenvalues --- 0.02464 0.02559 0.02788 0.03423 0.04144 Eigenvalues --- 0.04764 0.05122 0.05662 0.06408 0.06742 Eigenvalues --- 0.07258 0.07915 0.08191 0.09423 0.10167 Eigenvalues --- 0.10192 0.10635 0.10644 0.13717 0.15610 Eigenvalues --- 0.15966 0.15994 0.15995 0.15999 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16014 0.16026 0.16028 0.16043 0.16062 Eigenvalues --- 0.16122 0.16306 0.18107 0.20356 0.21228 Eigenvalues --- 0.22001 0.22011 0.22037 0.22045 0.23547 Eigenvalues --- 0.23861 0.24717 0.24934 0.25130 0.25179 Eigenvalues --- 0.25661 0.26990 0.28453 0.29502 0.31596 Eigenvalues --- 0.32031 0.32653 0.34399 0.34431 0.34443 Eigenvalues --- 0.34453 0.34466 0.34471 0.34757 0.34762 Eigenvalues --- 0.34778 0.34786 0.34890 0.35149 0.35154 Eigenvalues --- 0.35175 0.35179 0.35183 0.35188 0.35199 Eigenvalues --- 0.35290 0.35478 0.36109 0.36186 0.37822 Eigenvalues --- 0.39490 0.40275 0.40901 0.41631 0.41755 Eigenvalues --- 0.42040 0.42216 0.45080 0.45343 0.45720 Eigenvalues --- 0.45936 0.46394 0.46415 0.46471 0.46723 Eigenvalues --- 0.47418 0.54900 0.55333 0.62044 0.64989 Eigenvalues --- 0.96878 0.97806 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D13 D14 1 -0.72613 -0.28533 -0.22089 0.20698 0.19257 A24 D6 D25 D28 A23 1 -0.18613 -0.18318 0.13857 0.12788 0.10615 RFO step: Lambda0=8.687014226D-08 Lambda=-1.11097227D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01145548 RMS(Int)= 0.00006827 Iteration 2 RMS(Cart)= 0.00026315 RMS(Int)= 0.00004243 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69152 -0.00007 0.00000 -0.00070 -0.00070 2.69082 R2 3.51598 -0.00003 0.00000 0.00858 0.00860 3.52458 R3 2.05781 0.00001 0.00000 -0.00002 -0.00002 2.05779 R4 2.85838 -0.00003 0.00000 -0.00072 -0.00072 2.85766 R5 2.67721 -0.00003 0.00000 0.00009 0.00009 2.67730 R6 2.05853 -0.00001 0.00000 -0.00008 -0.00008 2.05845 R7 2.60008 -0.00044 0.00000 -0.00242 -0.00240 2.59768 R8 2.06219 -0.00001 0.00000 -0.00013 -0.00013 2.06206 R9 6.53425 -0.00006 0.00000 -0.00830 -0.00832 6.52593 R10 2.06130 -0.00001 0.00000 -0.00011 -0.00011 2.06119 R11 2.74698 0.00010 0.00000 0.00046 0.00046 2.74743 R12 2.39463 -0.00067 0.00000 -0.00274 -0.00274 2.39189 R13 2.67125 -0.00014 0.00000 -0.00102 -0.00102 2.67023 R14 2.81531 -0.00000 0.00000 -0.00015 -0.00015 2.81516 R15 2.29795 -0.00006 0.00000 -0.00015 -0.00015 2.29781 R16 2.54370 0.00013 0.00000 0.00057 0.00057 2.54426 R17 2.71636 0.00019 0.00000 0.00102 0.00102 2.71739 R18 2.06016 0.00002 0.00000 0.00015 0.00015 2.06030 R19 2.06607 -0.00001 0.00000 -0.00005 -0.00005 2.06601 R20 2.06599 -0.00002 0.00000 -0.00013 -0.00013 2.06586 R21 2.32109 -0.00013 0.00000 -0.00016 -0.00016 2.32093 R22 2.58039 -0.00014 0.00000 -0.00060 -0.00060 2.57979 R23 2.70623 -0.00009 0.00000 -0.00049 -0.00049 2.70574 R24 2.06186 -0.00002 0.00000 -0.00009 -0.00009 2.06178 R25 2.06624 0.00000 0.00000 0.00002 0.00002 2.06627 R26 2.06959 0.00001 0.00000 0.00009 0.00009 2.06968 R27 2.66440 0.00004 0.00000 0.00037 0.00037 2.66477 R28 2.66539 -0.00001 0.00000 0.00009 0.00009 2.66548 R29 2.62704 0.00003 0.00000 0.00009 0.00009 2.62713 R30 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05024 R31 2.64147 0.00000 0.00000 -0.00000 -0.00000 2.64147 R32 2.05248 0.00001 0.00000 0.00003 0.00003 2.05251 R33 2.64131 -0.00000 0.00000 -0.00002 -0.00002 2.64128 R34 2.05359 -0.00000 0.00000 -0.00001 -0.00001 2.05359 R35 2.62852 0.00002 0.00000 0.00004 0.00004 2.62856 R36 2.05317 0.00000 0.00000 0.00001 0.00001 2.05318 R37 2.05303 0.00000 0.00000 -0.00000 -0.00000 2.05303 R38 2.64620 -0.00003 0.00000 -0.00004 -0.00004 2.64616 R39 2.65788 0.00002 0.00000 0.00028 0.00028 2.65817 R40 2.63786 -0.00002 0.00000 0.00003 0.00003 2.63790 R41 2.04720 0.00001 0.00000 -0.00007 -0.00007 2.04713 R42 2.63532 0.00002 0.00000 0.00001 0.00001 2.63533 R43 2.05319 -0.00000 0.00000 0.00000 0.00000 2.05320 R44 2.63753 -0.00001 0.00000 0.00003 0.00003 2.63755 R45 2.05409 -0.00000 0.00000 -0.00001 -0.00001 2.05408 R46 2.63391 -0.00000 0.00000 -0.00012 -0.00012 2.63379 R47 2.05433 0.00000 0.00000 0.00002 0.00002 2.05435 R48 2.05577 -0.00002 0.00000 -0.00007 -0.00007 2.05570 A1 1.71490 0.00009 0.00000 -0.00159 -0.00159 1.71332 A2 1.89312 0.00004 0.00000 0.00178 0.00178 1.89490 A3 2.27342 -0.00013 0.00000 -0.00035 -0.00035 2.27306 A4 1.71572 -0.00004 0.00000 -0.00066 -0.00065 1.71508 A5 1.88657 -0.00000 0.00000 -0.00057 -0.00059 1.88598 A6 1.89273 0.00006 0.00000 0.00076 0.00076 1.89349 A7 2.29423 -0.00007 0.00000 0.00023 0.00026 2.29448 A8 1.95290 0.00005 0.00000 -0.00026 -0.00027 1.95262 A9 1.97390 0.00002 0.00000 0.00041 0.00039 1.97429 A10 2.31661 -0.00006 0.00000 -0.00103 -0.00096 2.31565 A11 1.96634 0.00006 0.00000 0.00060 0.00056 1.96689 A12 1.98985 -0.00001 0.00000 -0.00005 -0.00009 1.98976 A13 1.20376 0.00005 0.00000 0.00189 0.00188 1.20564 A14 2.00112 -0.00004 0.00000 -0.00068 -0.00071 2.00041 A15 2.28811 -0.00001 0.00000 -0.00007 -0.00004 2.28807 A16 1.80714 0.00004 0.00000 -0.00275 -0.00273 1.80441 A17 1.84714 -0.00012 0.00000 0.00103 0.00103 1.84817 A18 1.98528 0.00006 0.00000 0.00064 0.00064 1.98592 A19 1.66689 -0.00002 0.00000 0.00168 0.00176 1.66865 A20 1.30896 -0.00004 0.00000 0.00699 0.00717 1.31613 A21 2.96226 -0.00006 0.00000 0.00240 0.00197 2.96423 A22 2.13473 0.00002 0.00000 -0.00011 -0.00018 2.13455 A23 1.85802 0.00002 0.00000 -0.00129 -0.00128 1.85674 A24 2.28694 -0.00004 0.00000 0.00065 0.00067 2.28760 A25 2.18939 -0.00004 0.00000 -0.00027 -0.00027 2.18912 A26 1.93804 0.00012 0.00000 0.00068 0.00068 1.93872 A27 2.15555 -0.00008 0.00000 -0.00037 -0.00037 2.15518 A28 2.00614 0.00022 0.00000 0.00201 0.00201 2.00814 A29 1.83610 0.00011 0.00000 0.00147 0.00147 1.83757 A30 1.93073 -0.00000 0.00000 -0.00008 -0.00008 1.93065 A31 1.93074 0.00000 0.00000 0.00004 0.00004 1.93078 A32 1.93142 -0.00004 0.00000 -0.00053 -0.00053 1.93088 A33 1.93140 -0.00004 0.00000 -0.00035 -0.00035 1.93105 A34 1.90310 -0.00003 0.00000 -0.00049 -0.00049 1.90261 A35 2.18044 -0.00000 0.00000 -0.00122 -0.00122 2.17923 A36 1.95007 -0.00007 0.00000 0.00082 0.00082 1.95089 A37 2.15182 0.00008 0.00000 0.00040 0.00040 2.15222 A38 2.00314 -0.00015 0.00000 -0.00089 -0.00089 2.00224 A39 1.83986 -0.00004 0.00000 -0.00031 -0.00031 1.83955 A40 1.93855 -0.00001 0.00000 -0.00009 -0.00009 1.93846 A41 1.93860 -0.00003 0.00000 -0.00030 -0.00030 1.93831 A42 1.92875 0.00002 0.00000 0.00024 0.00024 1.92899 A43 1.92209 0.00003 0.00000 0.00015 0.00015 1.92224 A44 1.89596 0.00002 0.00000 0.00029 0.00029 1.89624 A45 2.12413 0.00004 0.00000 0.00009 0.00009 2.12422 A46 2.08515 -0.00001 0.00000 0.00021 0.00021 2.08536 A47 2.06907 -0.00002 0.00000 -0.00049 -0.00049 2.06858 A48 2.10452 0.00001 0.00000 0.00022 0.00022 2.10474 A49 2.07953 -0.00001 0.00000 -0.00009 -0.00009 2.07944 A50 2.09869 -0.00000 0.00000 -0.00011 -0.00011 2.09858 A51 2.09775 -0.00000 0.00000 0.00003 0.00003 2.09778 A52 2.08911 0.00001 0.00000 0.00001 0.00001 2.08912 A53 2.09633 -0.00001 0.00000 -0.00004 -0.00004 2.09628 A54 2.09335 -0.00000 0.00000 -0.00007 -0.00007 2.09328 A55 2.09485 0.00000 0.00000 0.00010 0.00010 2.09495 A56 2.09494 0.00000 0.00000 -0.00002 -0.00002 2.09492 A57 2.09500 0.00001 0.00000 -0.00001 -0.00001 2.09499 A58 2.09715 -0.00001 0.00000 -0.00008 -0.00008 2.09707 A59 2.09100 -0.00000 0.00000 0.00010 0.00010 2.09110 A60 2.10628 0.00001 0.00000 0.00035 0.00035 2.10663 A61 2.08114 -0.00001 0.00000 -0.00012 -0.00012 2.08102 A62 2.09527 -0.00001 0.00000 -0.00020 -0.00020 2.09506 A63 2.20941 -0.00007 0.00000 0.00037 0.00037 2.20979 A64 2.00915 0.00008 0.00000 -0.00023 -0.00024 2.00892 A65 2.06262 -0.00000 0.00000 -0.00002 -0.00002 2.06260 A66 2.10284 0.00001 0.00000 -0.00017 -0.00017 2.10267 A67 2.11161 -0.00002 0.00000 0.00033 0.00033 2.11193 A68 2.06867 0.00001 0.00000 -0.00016 -0.00016 2.06852 A69 2.10859 -0.00000 0.00000 0.00020 0.00020 2.10878 A70 2.07704 0.00000 0.00000 -0.00022 -0.00022 2.07682 A71 2.09756 0.00000 0.00000 0.00002 0.00002 2.09758 A72 2.08209 0.00000 0.00000 -0.00004 -0.00004 2.08205 A73 2.10102 -0.00000 0.00000 0.00006 0.00006 2.10109 A74 2.10002 -0.00000 0.00000 -0.00003 -0.00003 2.09999 A75 2.09268 -0.00000 0.00000 -0.00009 -0.00009 2.09259 A76 2.10123 0.00000 0.00000 0.00002 0.00002 2.10125 A77 2.08912 0.00000 0.00000 0.00006 0.00006 2.08918 A78 2.11723 -0.00000 0.00000 0.00009 0.00009 2.11732 A79 2.08143 0.00000 0.00000 -0.00001 -0.00001 2.08143 A80 2.08452 -0.00000 0.00000 -0.00009 -0.00009 2.08443 D1 1.23502 0.00001 0.00000 0.00155 0.00153 1.23655 D2 -1.50113 0.00002 0.00000 0.00030 0.00029 -1.50084 D3 3.00954 0.00001 0.00000 0.00064 0.00063 3.01017 D4 0.27339 0.00002 0.00000 -0.00061 -0.00061 0.27278 D5 -0.89919 0.00000 0.00000 0.00439 0.00438 -0.89481 D6 2.64785 0.00001 0.00000 0.00314 0.00314 2.65099 D7 -1.20760 -0.00005 0.00000 0.00427 0.00426 -1.20334 D8 1.85334 -0.00004 0.00000 -0.00436 -0.00435 1.84899 D9 -3.13027 -0.00010 0.00000 0.00290 0.00288 -3.12738 D10 -0.06933 -0.00010 0.00000 -0.00573 -0.00572 -0.07506 D11 1.18793 -0.00015 0.00000 0.00250 0.00249 1.19042 D12 -2.03433 -0.00014 0.00000 -0.00612 -0.00611 -2.04044 D13 1.48513 -0.00001 0.00000 0.00189 0.00189 1.48702 D14 -1.72594 0.00003 0.00000 0.00385 0.00385 -1.72210 D15 -0.58019 -0.00005 0.00000 0.00530 0.00530 -0.57489 D16 2.49192 -0.00000 0.00000 0.00726 0.00726 2.49918 D17 -2.42347 -0.00002 0.00000 0.00597 0.00596 -2.41751 D18 0.64864 0.00002 0.00000 0.00793 0.00793 0.65656 D19 0.44785 -0.00002 0.00000 -0.00579 -0.00579 0.44205 D20 -2.52640 0.00002 0.00000 -0.00195 -0.00193 -2.52834 D21 -3.10294 -0.00002 0.00000 -0.00465 -0.00466 -3.10760 D22 0.20599 0.00002 0.00000 -0.00080 -0.00080 0.20519 D23 -1.08784 0.00009 0.00000 0.00121 0.00125 -1.08659 D24 -2.75835 0.00001 0.00000 0.00335 0.00336 -2.75499 D25 0.53551 -0.00002 0.00000 0.00426 0.00427 0.53978 D26 1.88469 0.00006 0.00000 -0.00262 -0.00260 1.88209 D27 0.21418 -0.00002 0.00000 -0.00049 -0.00049 0.21368 D28 -2.77515 -0.00005 0.00000 0.00042 0.00042 -2.77473 D29 0.62954 0.00007 0.00000 0.00298 0.00286 0.63240 D30 -2.58174 0.00004 0.00000 -0.01192 -0.01171 -2.59344 D31 2.57625 0.00001 0.00000 0.00332 0.00316 2.57941 D32 -0.63503 -0.00001 0.00000 -0.01158 -0.01140 -0.64643 D33 -1.61384 0.00005 0.00000 0.00322 0.00307 -1.61077 D34 1.45807 0.00002 0.00000 -0.01168 -0.01150 1.44656 D35 0.50234 0.00000 0.00000 -0.00302 -0.00302 0.49933 D36 -2.74631 0.00001 0.00000 -0.00512 -0.00511 -2.75142 D37 1.82295 -0.00003 0.00000 0.00034 0.00033 1.82328 D38 -1.42569 -0.00002 0.00000 -0.00176 -0.00177 -1.42746 D39 -2.48807 -0.00002 0.00000 -0.00202 -0.00202 -2.49009 D40 0.54647 -0.00002 0.00000 -0.00412 -0.00412 0.54235 D41 0.39672 -0.00001 0.00000 -0.00420 -0.00414 0.39258 D42 -2.64226 -0.00002 0.00000 0.00688 0.00694 -2.63532 D43 0.01009 -0.00001 0.00000 -0.09727 -0.09730 -0.08722 D44 -3.02889 -0.00002 0.00000 -0.08618 -0.08623 -3.11512 D45 -1.65400 0.00002 0.00000 0.00167 0.00167 -1.65233 D46 1.53061 0.00003 0.00000 0.00163 0.00163 1.53224 D47 -1.25491 0.00002 0.00000 0.09721 0.09721 -1.15771 D48 1.92970 0.00002 0.00000 0.09717 0.09717 2.02687 D49 -0.35249 0.00002 0.00000 -0.00481 -0.00481 -0.35730 D50 2.81024 -0.00002 0.00000 -0.00677 -0.00677 2.80348 D51 2.69871 0.00003 0.00000 -0.01454 -0.01454 2.68418 D52 -0.42174 -0.00001 0.00000 -0.01649 -0.01649 -0.43823 D53 3.11942 0.00002 0.00000 0.00073 0.00073 3.12015 D54 -0.00152 -0.00001 0.00000 -0.00118 -0.00118 -0.00270 D55 3.12988 0.00000 0.00000 -0.00157 -0.00157 3.12831 D56 -1.06705 0.00002 0.00000 -0.00139 -0.00139 -1.06843 D57 1.04365 -0.00002 0.00000 -0.00204 -0.00204 1.04161 D58 3.09440 -0.00002 0.00000 -0.00093 -0.00093 3.09347 D59 -0.00500 -0.00001 0.00000 -0.00092 -0.00092 -0.00593 D60 -3.06357 -0.00000 0.00000 -0.00087 -0.00087 -3.06444 D61 -0.97411 0.00000 0.00000 -0.00081 -0.00081 -0.97493 D62 1.13811 0.00001 0.00000 -0.00071 -0.00071 1.13740 D63 3.04305 0.00001 0.00000 -0.00196 -0.00196 3.04109 D64 -0.06660 0.00000 0.00000 -0.00248 -0.00248 -0.06908 D65 0.00756 -0.00000 0.00000 0.00007 0.00007 0.00763 D66 -3.10210 -0.00000 0.00000 -0.00044 -0.00044 -3.10254 D67 -3.06600 -0.00000 0.00000 0.00282 0.00282 -3.06318 D68 0.10963 -0.00001 0.00000 0.00189 0.00189 0.11151 D69 -0.02809 0.00001 0.00000 0.00082 0.00082 -0.02726 D70 -3.13564 0.00000 0.00000 -0.00011 -0.00011 -3.13575 D71 0.01168 -0.00000 0.00000 -0.00107 -0.00107 0.01061 D72 -3.13128 -0.00000 0.00000 -0.00096 -0.00096 -3.13224 D73 3.12098 -0.00000 0.00000 -0.00054 -0.00054 3.12043 D74 -0.02198 -0.00000 0.00000 -0.00043 -0.00043 -0.02242 D75 -0.01078 0.00000 0.00000 0.00116 0.00116 -0.00962 D76 3.14087 -0.00000 0.00000 0.00024 0.00024 3.14112 D77 3.13219 0.00000 0.00000 0.00105 0.00105 3.13324 D78 0.00065 -0.00001 0.00000 0.00014 0.00014 0.00079 D79 -0.00966 0.00000 0.00000 -0.00026 -0.00026 -0.00992 D80 3.14126 -0.00001 0.00000 -0.00068 -0.00068 3.14058 D81 3.12187 0.00001 0.00000 0.00066 0.00066 3.12253 D82 -0.01039 0.00000 0.00000 0.00024 0.00024 -0.01015 D83 0.02932 -0.00001 0.00000 -0.00073 -0.00073 0.02859 D84 3.13660 -0.00000 0.00000 0.00021 0.00021 3.13681 D85 -3.12157 0.00000 0.00000 -0.00032 -0.00032 -3.12188 D86 -0.01429 0.00000 0.00000 0.00063 0.00063 -0.01366 D87 3.08442 0.00004 0.00000 0.00239 0.00239 3.08680 D88 -0.04480 0.00004 0.00000 0.00244 0.00244 -0.04236 D89 0.01420 -0.00001 0.00000 0.00038 0.00038 0.01457 D90 -3.11502 -0.00001 0.00000 0.00043 0.00043 -3.11459 D91 -3.10612 -0.00003 0.00000 -0.00326 -0.00326 -3.10938 D92 0.03616 -0.00002 0.00000 -0.00183 -0.00183 0.03434 D93 -0.02781 0.00001 0.00000 -0.00145 -0.00145 -0.02926 D94 3.11447 0.00002 0.00000 -0.00002 -0.00002 3.11445 D95 0.00310 0.00001 0.00000 0.00068 0.00068 0.00379 D96 -3.13833 0.00001 0.00000 0.00042 0.00042 -3.13791 D97 3.13262 0.00001 0.00000 0.00063 0.00063 3.13325 D98 -0.00881 0.00001 0.00000 0.00036 0.00036 -0.00844 D99 -0.00740 0.00000 0.00000 -0.00069 -0.00069 -0.00809 D100 -3.13825 0.00000 0.00000 -0.00004 -0.00004 -3.13828 D101 3.13402 0.00000 0.00000 -0.00042 -0.00042 3.13360 D102 0.00318 0.00000 0.00000 0.00023 0.00023 0.00341 D103 -0.00596 -0.00001 0.00000 -0.00037 -0.00037 -0.00633 D104 -3.12903 -0.00001 0.00000 0.00025 0.00025 -3.12878 D105 3.12489 -0.00001 0.00000 -0.00102 -0.00102 3.12387 D106 0.00182 -0.00001 0.00000 -0.00040 -0.00040 0.00142 D107 0.02394 0.00000 0.00000 0.00146 0.00146 0.02540 D108 -3.11834 -0.00001 0.00000 0.00003 0.00003 -3.11831 D109 -3.13604 -0.00000 0.00000 0.00084 0.00084 -3.13520 D110 0.00486 -0.00001 0.00000 -0.00059 -0.00059 0.00427 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.050965 0.001800 NO RMS Displacement 0.011458 0.001200 NO Predicted change in Energy=-5.800876D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.409798 -0.222484 -0.358341 2 6 0 0.295842 -0.672146 0.987898 3 6 0 1.237240 -0.714032 2.045838 4 6 0 2.370365 0.016421 2.314320 5 6 0 2.701215 -1.729078 -0.647024 6 6 0 1.494634 -1.594890 -1.005121 7 6 0 0.620120 -2.462374 -1.842954 8 8 0 -0.593148 -2.511485 -1.778975 9 8 0 1.350926 -3.219918 -2.682447 10 6 0 0.591065 -4.112985 -3.514810 11 1 0 1.328172 -4.629378 -4.130187 12 1 0 0.031621 -4.826378 -2.903769 13 1 0 -0.109534 -3.553754 -4.140522 14 6 0 4.012139 -1.664258 -0.123653 15 8 0 4.844849 -0.811395 -0.419714 16 8 0 4.271824 -2.703933 0.722115 17 6 0 5.605778 -2.734465 1.241477 18 1 0 5.668965 -3.654978 1.823749 19 1 0 6.342168 -2.740820 0.433233 20 1 0 5.798003 -1.868247 1.883539 21 1 0 3.081636 -0.476119 2.978553 22 6 0 2.714670 1.394594 2.004715 23 6 0 1.728378 2.394417 1.877992 24 6 0 2.088776 3.725222 1.699754 25 6 0 3.437719 4.085142 1.631464 26 6 0 4.427868 3.106299 1.754167 27 6 0 4.071484 1.776971 1.955876 28 1 0 4.840950 1.015421 2.046814 29 1 0 5.477443 3.381992 1.700680 30 1 0 3.716463 5.126148 1.491639 31 1 0 1.317160 4.484631 1.612533 32 1 0 0.682106 2.116718 1.950770 33 1 0 1.106411 -1.583835 2.691617 34 1 0 -0.516182 -1.387974 1.109374 35 1 0 -0.504700 -0.482338 -0.889336 36 6 0 0.929698 1.085785 -0.910525 37 6 0 2.265244 1.404171 -1.185746 38 6 0 2.596573 2.633884 -1.757242 39 6 0 1.608604 3.570045 -2.061061 40 6 0 0.272864 3.263437 -1.796747 41 6 0 -0.059885 2.028911 -1.242005 42 1 0 -1.105159 1.789293 -1.059345 43 1 0 -0.512838 3.975173 -2.037428 44 1 0 1.874381 4.524190 -2.508811 45 1 0 3.640194 2.854498 -1.963820 46 1 0 3.061769 0.701669 -0.972294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423918 0.000000 3 C 2.589663 1.416764 0.000000 4 C 3.323254 2.556788 1.374633 0.000000 5 C 2.757490 3.094494 3.228784 3.453373 0.000000 6 C 1.865125 2.502136 3.185987 3.792349 1.265732 7 C 2.695443 3.365084 4.308159 5.146912 2.509766 8 O 2.874652 3.439340 4.605470 5.650467 3.570196 9 O 3.907915 4.590836 5.352482 6.039936 2.861613 10 C 5.013198 5.674585 6.549140 7.361838 4.284850 11 H 5.872899 6.551350 7.313104 8.012570 4.735970 12 H 5.274282 5.698467 6.547023 7.493388 4.670427 13 H 5.066750 5.896498 6.938939 7.782097 4.840897 14 C 3.887243 4.003836 3.648244 3.385826 1.413026 15 O 4.474400 4.763846 4.370728 3.779324 2.342857 16 O 4.715954 4.472945 3.862726 3.681167 2.300369 17 C 5.988963 5.702007 4.879885 4.380213 3.607455 18 H 6.648487 6.202128 5.323409 4.959899 4.315247 19 H 6.493198 6.414447 5.724391 5.188071 3.930282 20 H 6.063606 5.701457 4.707347 3.935257 4.001652 21 H 4.282279 3.429546 2.080471 1.090737 3.854794 22 C 3.675787 3.340069 2.575032 1.453878 4.097466 23 C 3.686192 3.499749 3.151483 2.501478 4.932072 24 C 4.758058 4.801896 4.533416 3.769906 5.969242 25 C 5.628790 5.737366 5.295837 4.261459 6.288013 26 C 5.629243 5.651323 4.985991 3.754255 5.668150 27 C 4.770888 4.603328 3.774404 2.474232 4.576583 28 H 5.191560 4.962580 3.997216 2.678311 4.400853 29 H 6.550790 6.617635 5.905580 4.621424 6.272336 30 H 6.554718 6.750898 6.368782 5.347718 7.252498 31 H 5.183106 5.293923 5.217302 4.643991 6.755101 32 H 3.298184 2.975582 2.886235 2.719123 5.061174 33 H 3.411861 2.095437 1.091195 2.073826 3.702839 34 H 2.090452 1.089287 2.098964 3.428756 3.681430 35 H 1.088938 2.049611 3.421006 4.333379 3.448328 36 C 1.512207 2.663852 3.474766 3.690350 3.336339 37 C 2.602554 3.593657 3.998338 3.766611 3.208978 38 C 3.859760 4.874320 5.245926 4.845606 4.503218 39 C 4.326623 5.386621 5.946246 5.687924 5.592317 40 C 3.773514 4.821161 5.613888 5.643004 5.669564 41 C 2.463787 3.520614 4.473944 4.754332 4.701081 42 H 2.614144 3.494667 4.625541 5.157902 5.199753 43 H 4.614208 5.603939 6.459448 6.551510 6.693417 44 H 5.412988 6.459154 6.970634 6.620315 6.576722 45 H 4.741397 5.686348 5.880982 5.288632 4.860536 46 H 2.874708 3.657878 3.800294 3.427745 2.478776 6 7 8 9 10 6 C 0.000000 7 C 1.489720 0.000000 8 O 2.407869 1.215946 0.000000 9 O 2.339827 1.346365 2.257778 0.000000 10 C 3.668212 2.349568 2.642023 1.437980 0.000000 11 H 4.359113 3.229347 3.702046 2.020655 1.090265 12 H 4.023405 2.657099 2.648438 2.090517 1.093288 13 H 4.030043 2.646192 2.626236 2.090544 1.093203 14 C 2.668264 3.885715 4.966544 4.006190 5.403699 15 O 3.490057 4.753911 5.857449 4.809203 6.210860 16 O 3.453419 4.469102 5.473613 4.515410 5.786618 17 C 4.821550 5.868947 6.899242 5.808323 7.047691 18 H 5.447156 6.352783 7.314456 6.256240 7.382077 19 H 5.184651 6.164446 7.283205 5.903346 7.109506 20 H 5.190189 6.407044 7.394226 6.515500 7.828999 21 H 4.431690 5.766385 6.346718 6.524623 7.848153 22 C 4.414137 5.836770 6.365172 6.717365 8.081354 23 C 4.927631 6.217885 6.544522 7.242985 8.527724 24 C 5.997745 7.279703 7.628289 8.245185 9.532697 25 C 6.556670 7.929717 8.449526 8.736615 10.089444 26 C 6.190210 7.645151 8.321850 8.316978 9.726317 27 C 5.174660 6.656956 7.355186 7.340598 8.759755 28 H 5.227414 6.711241 7.523640 7.244603 8.677197 29 H 6.924845 8.384959 9.148396 8.934493 10.356289 30 H 7.506176 8.848305 9.359653 9.626815 10.963313 31 H 6.621494 7.790194 8.006076 8.820888 10.036726 32 H 4.813889 5.946786 6.079271 7.098852 8.287947 33 H 3.717084 4.644420 4.871881 5.622910 6.721750 34 H 2.925283 3.340921 3.100123 4.606519 5.480398 35 H 2.290964 2.468835 2.217368 3.762039 4.612528 36 C 2.741189 3.681670 4.001702 4.675063 5.824447 37 C 3.101746 4.253060 4.884126 4.945532 6.218233 38 C 4.434239 5.466768 6.053892 6.055958 7.254746 39 C 5.273002 6.116759 6.473970 6.823204 7.885285 40 C 5.071758 5.736517 5.839522 6.631784 7.580540 41 C 3.950263 4.582050 4.603032 5.622763 6.581206 42 H 4.267852 4.654815 4.390526 5.810251 6.613878 43 H 6.010091 6.539374 6.492301 7.460495 8.295755 44 H 6.312561 7.129419 7.491468 7.763721 8.789752 45 H 5.031857 6.115928 6.837334 6.531133 7.761996 46 H 2.780498 4.090337 4.932901 4.607650 5.979101 11 12 13 14 15 11 H 0.000000 12 H 1.795538 0.000000 13 H 1.795571 1.780184 0.000000 14 C 5.661089 5.794184 6.057527 0.000000 15 O 6.380565 6.742237 6.775755 1.228182 0.000000 16 O 5.993101 5.969181 6.600283 1.365168 2.283381 17 C 7.123439 7.254681 7.893159 2.355549 2.652691 18 H 7.432449 7.449916 8.305049 3.240434 3.714601 19 H 7.037870 7.436944 7.950130 2.626431 2.586922 20 H 7.985495 8.057296 8.604025 2.694391 2.707474 21 H 8.417742 7.926478 8.386694 3.449810 3.843117 22 C 8.709055 8.366149 8.380108 3.945878 3.909208 23 C 9.251599 8.825197 8.659168 5.069023 5.026836 24 C 10.215972 9.927446 9.587747 6.005884 5.715679 25 C 10.657846 10.563382 10.210366 6.038708 5.492124 26 C 10.201688 10.195622 9.984572 5.143661 4.499773 27 C 9.252418 9.140069 9.113925 4.021197 3.597383 28 H 9.075170 9.042374 9.147010 3.546623 3.069371 29 H 10.742324 10.873604 10.650753 5.562369 4.741387 30 H 11.509959 11.486968 11.031781 6.986144 6.338844 31 H 10.772378 10.428062 9.987429 6.934414 6.680009 32 H 9.105232 8.496838 8.359713 5.448682 5.614398 33 H 7.474057 6.555730 7.213684 4.046662 4.924730 34 H 6.431279 5.313005 5.693626 4.701317 5.604569 35 H 5.573193 4.818326 4.489985 4.731283 5.380194 36 C 6.571765 6.303430 5.747888 4.205157 4.378195 37 C 6.778758 6.838159 6.241097 3.687132 3.485670 38 C 7.745623 7.971763 7.161697 4.811077 4.325930 39 C 8.461115 8.584693 7.617393 6.076879 5.688964 40 C 8.297900 8.168769 7.218975 6.408089 6.277222 41 C 7.389257 7.054419 6.290471 5.609955 5.727121 42 H 7.520008 6.961413 6.247646 6.244140 6.524975 43 H 9.044736 8.860828 7.827541 7.479380 7.364308 44 H 9.312090 9.538599 8.476532 6.968205 6.454183 45 H 8.126930 8.538218 7.737195 4.893231 4.156228 46 H 6.434105 6.593306 6.180894 2.687193 2.402932 16 17 18 19 20 16 O 0.000000 17 C 1.431818 0.000000 18 H 2.017446 1.091044 0.000000 19 H 2.090726 1.093421 1.795111 0.000000 20 H 2.092008 1.095229 1.792383 1.777888 0.000000 21 H 3.386918 3.806422 4.258285 4.715781 3.242796 22 C 4.568119 5.098055 5.853101 5.721009 4.490853 23 C 5.813634 6.461023 7.219858 7.053017 5.893402 24 C 6.859702 7.369320 8.203688 7.842520 6.714092 25 C 6.900303 7.166562 8.057599 7.514342 6.409159 26 C 5.903242 5.980372 6.874593 6.292711 5.161406 27 C 4.651968 4.818452 5.663522 5.280614 4.034069 28 H 3.989026 3.910905 4.748474 4.355071 3.042721 29 H 6.280891 6.135013 7.040652 6.312131 5.263194 30 H 7.887379 8.088345 9.001708 8.360845 7.308075 31 H 7.822937 8.405075 9.232338 8.879674 7.778847 32 H 6.134683 6.948353 7.628720 7.611497 6.485126 33 H 3.892737 4.865302 5.085247 5.818253 4.769163 34 H 4.980634 6.269680 6.626136 7.023128 6.379570 35 H 5.508851 6.852035 7.452558 7.330043 7.023791 36 C 5.310111 6.410238 7.239595 6.763388 6.342987 37 C 4.954070 5.846271 6.799806 6.035176 5.710483 38 C 6.119310 6.845933 7.862117 6.907612 6.616164 39 C 7.362174 8.162782 9.153100 8.273762 7.917446 40 C 7.612217 8.581702 9.491595 8.823852 8.390819 41 C 6.709790 7.807508 8.632796 8.157392 7.698813 42 H 7.230120 8.413968 9.156478 8.843777 8.348162 43 H 8.667094 9.654425 10.551899 9.909583 9.452314 44 H 8.272386 8.981985 10.003437 9.022035 8.691996 45 H 6.205590 6.736019 7.799671 6.659888 6.462401 46 H 3.991663 4.814539 5.796180 4.958554 4.716697 21 22 23 24 25 21 H 0.000000 22 C 2.140698 0.000000 23 C 3.358946 1.410134 0.000000 24 C 4.502484 2.432401 1.390215 0.000000 25 C 4.769334 2.810902 2.416852 1.397803 0.000000 26 C 4.018106 2.434698 2.794522 2.420202 1.397707 27 C 2.664973 1.410511 2.424345 2.791489 2.415482 28 H 2.487572 2.160234 3.408553 3.877877 3.400699 29 H 4.717825 3.416886 3.881009 3.406005 2.158630 30 H 5.830893 3.897606 3.400603 2.157607 1.086711 31 H 5.439525 3.413968 2.146757 1.086141 2.157944 32 H 3.679250 2.157704 1.084941 2.151515 3.401478 33 H 2.282736 3.453892 4.107959 5.489529 6.220630 34 H 4.155671 4.356916 4.464897 5.768807 6.772068 35 H 5.274695 4.718341 4.573889 5.579702 6.539035 36 C 4.711189 3.432216 3.182174 3.888913 4.663478 37 C 4.641483 3.221974 3.264246 3.707362 4.061893 38 C 5.686401 3.962589 3.745135 3.660561 3.781139 39 C 6.628647 4.741993 4.112491 3.794519 4.152798 40 C 6.684083 4.889387 4.046903 3.966901 4.737525 41 C 5.827301 4.317604 3.614673 4.018478 4.971735 42 H 6.242272 4.912773 4.125901 4.643455 5.757527 43 H 7.608830 5.780580 4.780413 4.560417 5.392566 44 H 7.521417 5.556291 4.878656 4.289095 4.447321 45 H 5.985987 4.328647 4.315812 4.072694 3.805463 46 H 4.122714 3.076233 3.573158 4.150715 4.285883 26 27 28 29 30 26 C 0.000000 27 C 1.390974 0.000000 28 H 2.151290 1.086419 0.000000 29 H 1.086497 2.148939 2.474993 0.000000 30 H 2.157500 3.399785 4.297763 2.487334 0.000000 31 H 3.405344 3.877578 4.963982 4.304828 2.486527 32 H 3.879259 3.406366 4.303261 4.965754 4.298231 33 H 5.823079 4.541805 4.595508 6.689345 7.299055 34 H 6.712516 5.637386 5.945920 7.682822 7.777865 35 H 6.648056 5.843045 6.280146 7.578078 7.412312 36 C 4.839447 4.308690 4.903947 5.724766 5.464520 37 C 4.027067 3.642976 4.151485 4.749890 4.809110 38 C 3.988334 4.086186 4.703987 4.562489 4.245087 39 C 4.766474 5.041495 5.817972 5.399442 4.414317 40 C 5.467883 5.542678 6.379180 6.271658 5.112880 41 C 5.502521 5.230500 5.988462 6.415000 5.597007 42 H 6.345450 5.990771 6.753022 7.313349 6.394541 43 H 6.288219 6.464872 7.355556 7.085815 5.627258 44 H 5.167561 5.684004 6.470371 5.657427 4.445134 45 H 3.808840 4.087921 4.572658 4.133073 4.135989 46 H 3.883563 3.278717 3.518372 4.490480 5.106428 31 32 33 34 35 31 H 0.000000 32 H 2.474815 0.000000 33 H 6.167263 3.797761 0.000000 34 H 6.172666 3.798250 2.274788 0.000000 35 H 5.852291 4.028623 4.078260 2.194345 0.000000 36 C 4.250659 3.051415 4.487040 3.505715 2.125313 37 C 4.268309 3.584938 5.030410 4.560699 3.364426 38 C 4.051858 4.204997 6.308890 5.837985 4.481293 39 C 3.796933 4.366388 7.028700 6.256862 4.718135 40 C 3.768960 3.940346 6.658548 5.541097 3.931771 41 C 4.009389 3.279035 5.466769 4.172804 2.574608 42 H 4.502378 3.516009 5.508063 3.891692 2.355794 43 H 4.114687 4.559328 7.475855 6.218176 4.602997 44 H 4.159030 5.206275 8.058673 7.332103 5.774777 45 H 4.565537 4.961715 6.913173 6.687193 5.428548 46 H 4.902632 4.026098 4.740380 4.636990 3.758783 36 37 38 39 40 36 C 0.000000 37 C 1.400286 0.000000 38 C 2.427347 1.395916 0.000000 39 C 2.820673 2.426595 1.394556 0.000000 40 C 2.441104 2.792807 2.407804 1.395734 0.000000 41 C 1.406642 2.408255 2.772766 2.414498 1.393741 42 H 2.158174 3.394689 3.860468 3.396913 2.148443 43 H 3.420436 3.879839 3.397940 2.159908 1.087117 44 H 3.907630 3.411421 2.158628 1.086973 2.159025 45 H 3.403611 2.144607 1.086504 2.156113 3.396183 46 H 2.167276 1.083292 2.136821 3.394802 3.875612 41 42 43 44 45 41 C 0.000000 42 H 1.087832 0.000000 43 H 2.150767 2.466893 0.000000 44 H 3.401852 4.296309 2.494480 0.000000 45 H 3.859171 4.946829 4.302209 2.490579 0.000000 46 H 3.402799 4.307411 4.962675 4.287475 2.439749 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.699850 1.285533 1.026662 2 6 0 -0.591126 0.467812 2.187289 3 6 0 -0.031953 -0.819793 2.378650 4 6 0 0.943946 -1.520545 1.710679 5 6 0 -1.737048 -0.858538 -0.362918 6 6 0 -1.985486 0.285746 0.117676 7 6 0 -3.261766 1.046775 0.223548 8 8 0 -3.508678 1.896393 1.057640 9 8 0 -4.138027 0.656627 -0.721254 10 6 0 -5.413561 1.319258 -0.679779 11 1 0 -5.983053 0.898622 -1.508888 12 1 0 -5.917272 1.125581 0.271033 13 1 0 -5.291146 2.398392 -0.804594 14 6 0 -1.224613 -2.091204 -0.826154 15 8 0 -0.419229 -2.215817 -1.744990 16 8 0 -1.774288 -3.149829 -0.162187 17 6 0 -1.344781 -4.435038 -0.624641 18 1 0 -1.928899 -5.158418 -0.053759 19 1 0 -1.532691 -4.550326 -1.695607 20 1 0 -0.275629 -4.583013 -0.438781 21 1 0 0.898740 -2.602117 1.844339 22 6 0 2.124067 -1.067283 0.992605 23 6 0 2.786586 0.129215 1.336025 24 6 0 3.979299 0.481044 0.714455 25 6 0 4.529260 -0.344865 -0.270060 26 6 0 3.884721 -1.533805 -0.623010 27 6 0 2.703403 -1.900691 0.013144 28 1 0 2.199983 -2.822604 -0.264255 29 1 0 4.308582 -2.177946 -1.388452 30 1 0 5.461489 -0.067071 -0.754541 31 1 0 4.481866 1.401713 0.996408 32 1 0 2.369198 0.759709 2.114075 33 1 0 -0.581800 -1.412953 3.111135 34 1 0 -1.338772 0.725077 2.936546 35 1 0 -1.315983 2.150301 1.268204 36 6 0 0.354241 1.711232 0.029445 37 6 0 0.782262 0.990454 -1.092195 38 6 0 1.722648 1.536037 -1.967749 39 6 0 2.257389 2.804145 -1.742494 40 6 0 1.835585 3.535585 -0.631121 41 6 0 0.883960 2.998192 0.233827 42 1 0 0.544572 3.583728 1.085497 43 1 0 2.231782 4.530664 -0.444927 44 1 0 2.986964 3.223322 -2.430623 45 1 0 2.035162 0.957136 -2.832445 46 1 0 0.385593 0.005626 -1.307347 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2758454 0.1782487 0.1357005 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.6453369892 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.25D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001659 0.000130 0.000260 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12356769 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.000017701 0.000007567 0.000333431 2 6 -0.000356074 0.000098424 -0.000393204 3 6 -0.000377328 -0.000395754 -0.000227063 4 6 0.000571415 0.000352758 0.000147125 5 6 0.000729578 0.000613341 -0.000411419 6 6 -0.000808074 -0.000591473 -0.000085941 7 6 -0.000236255 -0.000037241 -0.000255343 8 8 -0.000013446 -0.000041262 0.000025849 9 8 0.000159368 -0.000062237 0.000009757 10 6 -0.000108473 0.000154177 0.000195380 11 1 0.000070213 0.000098528 0.000091962 12 1 0.000004333 -0.000001634 0.000043448 13 1 -0.000000823 0.000057731 -0.000009149 14 6 0.000212937 -0.000329350 0.000217006 15 8 0.000007988 -0.000065516 0.000069283 16 8 -0.000079843 0.000142866 -0.000070925 17 6 0.000119970 -0.000033577 0.000146549 18 1 0.000037636 -0.000009941 0.000010254 19 1 0.000000824 -0.000002024 0.000016450 20 1 0.000022510 -0.000036880 -0.000024100 21 1 0.000053112 0.000113508 0.000090239 22 6 0.000053038 0.000159550 0.000081541 23 6 0.000063075 -0.000084605 0.000003316 24 6 0.000001550 -0.000027256 0.000028341 25 6 0.000016127 -0.000027164 -0.000050221 26 6 -0.000018847 0.000013296 -0.000017523 27 6 -0.000083149 -0.000049949 0.000001582 28 1 0.000015852 -0.000006975 0.000024229 29 1 0.000001002 -0.000008542 0.000008949 30 1 -0.000004039 0.000003500 0.000005222 31 1 0.000003506 -0.000009879 0.000026455 32 1 0.000010644 0.000012295 0.000032629 33 1 -0.000043778 -0.000068229 -0.000037115 34 1 -0.000009271 -0.000010172 0.000040126 35 1 0.000011235 -0.000038676 0.000010862 36 6 -0.000024796 0.000068056 -0.000056666 37 6 -0.000016278 0.000030907 -0.000005052 38 6 0.000001844 0.000010225 -0.000019341 39 6 0.000006689 -0.000025055 -0.000030240 40 6 0.000010095 -0.000028767 -0.000085820 41 6 0.000017593 -0.000005948 0.000073953 42 1 -0.000015077 -0.000004518 0.000018389 43 1 -0.000000695 -0.000005345 -0.000000704 44 1 0.000007971 0.000010616 0.000018228 45 1 0.000000126 0.000007382 0.000003007 46 1 -0.000031686 0.000053241 0.000006267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808074 RMS 0.000169917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000906359 RMS 0.000118560 Search for a saddle point. Step number 79 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 54 55 68 71 72 73 76 77 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01982 0.00025 0.00197 0.00318 0.00622 Eigenvalues --- 0.00719 0.01186 0.01291 0.01482 0.01527 Eigenvalues --- 0.01714 0.01761 0.01906 0.01940 0.02012 Eigenvalues --- 0.02099 0.02120 0.02135 0.02137 0.02146 Eigenvalues --- 0.02152 0.02153 0.02156 0.02157 0.02167 Eigenvalues --- 0.02177 0.02235 0.02248 0.02299 0.02335 Eigenvalues --- 0.02462 0.02550 0.02772 0.03400 0.04089 Eigenvalues --- 0.04790 0.05104 0.05663 0.06386 0.06740 Eigenvalues --- 0.07248 0.07909 0.08175 0.09388 0.10167 Eigenvalues --- 0.10192 0.10635 0.10644 0.13723 0.15610 Eigenvalues --- 0.15966 0.15994 0.15995 0.15999 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16014 0.16026 0.16028 0.16043 0.16063 Eigenvalues --- 0.16120 0.16308 0.18129 0.20320 0.21167 Eigenvalues --- 0.22001 0.22010 0.22036 0.22045 0.23547 Eigenvalues --- 0.23864 0.24716 0.24933 0.25129 0.25182 Eigenvalues --- 0.25658 0.27008 0.28452 0.29502 0.31590 Eigenvalues --- 0.32019 0.32659 0.34398 0.34431 0.34443 Eigenvalues --- 0.34453 0.34467 0.34470 0.34757 0.34762 Eigenvalues --- 0.34778 0.34786 0.34890 0.35149 0.35154 Eigenvalues --- 0.35175 0.35180 0.35183 0.35188 0.35200 Eigenvalues --- 0.35289 0.35478 0.36115 0.36192 0.37782 Eigenvalues --- 0.39502 0.40295 0.40926 0.41632 0.41754 Eigenvalues --- 0.42040 0.42218 0.45089 0.45342 0.45716 Eigenvalues --- 0.45933 0.46394 0.46414 0.46471 0.46725 Eigenvalues --- 0.47442 0.54902 0.55334 0.61992 0.65027 Eigenvalues --- 0.96878 0.97806 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D13 D14 1 -0.73925 -0.25944 -0.22213 0.20347 0.18873 A24 D6 D25 D28 A23 1 -0.18643 -0.18395 0.12792 0.12364 0.10688 RFO step: Lambda0=1.035604231D-06 Lambda=-2.45309278D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00734925 RMS(Int)= 0.00015812 Iteration 2 RMS(Cart)= 0.00023412 RMS(Int)= 0.00003120 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00003120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69082 -0.00023 0.00000 0.00063 0.00063 2.69144 R2 3.52458 0.00009 0.00000 -0.00871 -0.00869 3.51588 R3 2.05779 -0.00001 0.00000 0.00007 0.00007 2.05786 R4 2.85766 0.00011 0.00000 0.00053 0.00053 2.85819 R5 2.67730 0.00029 0.00000 0.00021 0.00021 2.67751 R6 2.05845 0.00002 0.00000 0.00005 0.00005 2.05851 R7 2.59768 0.00087 0.00000 0.00140 0.00141 2.59909 R8 2.06206 0.00004 0.00000 0.00010 0.00010 2.06216 R9 6.52593 0.00006 0.00000 0.01397 0.01396 6.53989 R10 2.06119 0.00004 0.00000 0.00008 0.00008 2.06127 R11 2.74743 -0.00004 0.00000 -0.00020 -0.00020 2.74723 R12 2.39189 0.00091 0.00000 0.00187 0.00187 2.39376 R13 2.67023 0.00042 0.00000 0.00064 0.00064 2.67087 R14 2.81516 -0.00008 0.00000 0.00011 0.00011 2.81527 R15 2.29781 0.00002 0.00000 0.00010 0.00010 2.29790 R16 2.54426 -0.00028 0.00000 -0.00042 -0.00042 2.54385 R17 2.71739 -0.00036 0.00000 -0.00065 -0.00065 2.71674 R18 2.06030 -0.00005 0.00000 -0.00010 -0.00010 2.06021 R19 2.06601 0.00002 0.00000 0.00004 0.00004 2.06606 R20 2.06586 0.00003 0.00000 0.00009 0.00009 2.06594 R21 2.32093 -0.00006 0.00000 0.00006 0.00006 2.32098 R22 2.57979 0.00002 0.00000 0.00036 0.00036 2.58015 R23 2.70574 0.00022 0.00000 0.00030 0.00030 2.70605 R24 2.06178 0.00002 0.00000 0.00005 0.00005 2.06182 R25 2.06627 -0.00001 0.00000 -0.00004 -0.00004 2.06623 R26 2.06968 -0.00004 0.00000 -0.00003 -0.00003 2.06965 R27 2.66477 -0.00013 0.00000 -0.00028 -0.00028 2.66448 R28 2.66548 -0.00009 0.00000 -0.00010 -0.00010 2.66538 R29 2.62713 -0.00004 0.00000 -0.00004 -0.00004 2.62709 R30 2.05024 -0.00001 0.00000 -0.00001 -0.00001 2.05023 R31 2.64147 -0.00000 0.00000 0.00001 0.00001 2.64147 R32 2.05251 -0.00001 0.00000 -0.00002 -0.00002 2.05249 R33 2.64128 -0.00003 0.00000 -0.00000 -0.00000 2.64128 R34 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 R35 2.62856 -0.00002 0.00000 -0.00002 -0.00002 2.62854 R36 2.05318 -0.00000 0.00000 -0.00001 -0.00001 2.05318 R37 2.05303 0.00002 0.00000 0.00003 0.00003 2.05307 R38 2.64616 0.00000 0.00000 -0.00000 -0.00000 2.64615 R39 2.65817 -0.00003 0.00000 -0.00021 -0.00021 2.65796 R40 2.63790 0.00001 0.00000 -0.00007 -0.00007 2.63783 R41 2.04713 -0.00006 0.00000 0.00007 0.00007 2.04720 R42 2.63533 -0.00003 0.00000 0.00004 0.00004 2.63537 R43 2.05320 0.00000 0.00000 -0.00001 -0.00001 2.05319 R44 2.63755 -0.00001 0.00000 -0.00005 -0.00005 2.63750 R45 2.05408 0.00000 0.00000 0.00001 0.00001 2.05409 R46 2.63379 0.00001 0.00000 0.00010 0.00010 2.63389 R47 2.05435 -0.00000 0.00000 -0.00002 -0.00002 2.05434 R48 2.05570 0.00002 0.00000 0.00004 0.00004 2.05575 A1 1.71332 -0.00014 0.00000 0.00082 0.00082 1.71414 A2 1.89490 -0.00004 0.00000 -0.00122 -0.00123 1.89367 A3 2.27306 0.00019 0.00000 0.00006 0.00006 2.27312 A4 1.71508 0.00000 0.00000 0.00032 0.00033 1.71541 A5 1.88598 0.00006 0.00000 0.00138 0.00137 1.88736 A6 1.89349 -0.00011 0.00000 -0.00080 -0.00081 1.89268 A7 2.29448 0.00002 0.00000 -0.00013 -0.00011 2.29438 A8 1.95262 0.00004 0.00000 0.00020 0.00019 1.95281 A9 1.97429 -0.00007 0.00000 -0.00027 -0.00028 1.97401 A10 2.31565 0.00015 0.00000 0.00079 0.00085 2.31651 A11 1.96689 -0.00014 0.00000 -0.00037 -0.00040 1.96649 A12 1.98976 -0.00001 0.00000 0.00003 -0.00000 1.98976 A13 1.20564 -0.00012 0.00000 -0.00273 -0.00274 1.20290 A14 2.00041 0.00011 0.00000 0.00058 0.00056 2.00097 A15 2.28807 0.00003 0.00000 -0.00004 -0.00001 2.28805 A16 1.80441 -0.00001 0.00000 0.00321 0.00322 1.80763 A17 1.84817 0.00018 0.00000 -0.00090 -0.00090 1.84727 A18 1.98592 -0.00014 0.00000 -0.00040 -0.00040 1.98552 A19 1.66865 0.00004 0.00000 -0.00290 -0.00286 1.66579 A20 1.31613 0.00020 0.00000 -0.00544 -0.00534 1.31079 A21 2.96423 0.00027 0.00000 -0.00217 -0.00246 2.96177 A22 2.13455 0.00003 0.00000 0.00006 0.00001 2.13456 A23 1.85674 -0.00014 0.00000 0.00144 0.00146 1.85820 A24 2.28760 0.00011 0.00000 -0.00091 -0.00089 2.28671 A25 2.18912 0.00012 0.00000 0.00001 0.00001 2.18913 A26 1.93872 -0.00021 0.00000 -0.00018 -0.00018 1.93854 A27 2.15518 0.00009 0.00000 0.00014 0.00014 2.15532 A28 2.00814 -0.00052 0.00000 -0.00134 -0.00134 2.00680 A29 1.83757 -0.00021 0.00000 -0.00090 -0.00090 1.83666 A30 1.93065 -0.00001 0.00000 0.00003 0.00003 1.93068 A31 1.93078 -0.00002 0.00000 -0.00005 -0.00005 1.93073 A32 1.93088 0.00008 0.00000 0.00033 0.00033 1.93122 A33 1.93105 0.00008 0.00000 0.00022 0.00022 1.93127 A34 1.90261 0.00006 0.00000 0.00033 0.00033 1.90294 A35 2.17923 0.00009 0.00000 0.00121 0.00121 2.18044 A36 1.95089 -0.00000 0.00000 -0.00100 -0.00100 1.94989 A37 2.15222 -0.00008 0.00000 -0.00022 -0.00022 2.15201 A38 2.00224 0.00025 0.00000 0.00045 0.00045 2.00269 A39 1.83955 0.00005 0.00000 0.00016 0.00016 1.83971 A40 1.93846 -0.00000 0.00000 0.00007 0.00007 1.93853 A41 1.93831 0.00004 0.00000 0.00008 0.00008 1.93839 A42 1.92899 -0.00003 0.00000 -0.00007 -0.00007 1.92892 A43 1.92224 -0.00002 0.00000 -0.00008 -0.00008 1.92216 A44 1.89624 -0.00003 0.00000 -0.00015 -0.00015 1.89610 A45 2.12422 0.00001 0.00000 0.00016 0.00016 2.12438 A46 2.08536 -0.00006 0.00000 -0.00032 -0.00032 2.08503 A47 2.06858 0.00005 0.00000 0.00032 0.00032 2.06891 A48 2.10474 -0.00002 0.00000 -0.00016 -0.00016 2.10458 A49 2.07944 0.00001 0.00000 0.00005 0.00005 2.07949 A50 2.09858 0.00000 0.00000 0.00010 0.00010 2.09867 A51 2.09778 0.00000 0.00000 -0.00001 -0.00001 2.09777 A52 2.08912 -0.00001 0.00000 0.00001 0.00001 2.08913 A53 2.09628 0.00000 0.00000 0.00000 0.00000 2.09628 A54 2.09328 -0.00001 0.00000 0.00004 0.00004 2.09332 A55 2.09495 0.00000 0.00000 -0.00006 -0.00006 2.09489 A56 2.09492 0.00001 0.00000 0.00002 0.00002 2.09494 A57 2.09499 -0.00002 0.00000 -0.00002 -0.00002 2.09497 A58 2.09707 0.00002 0.00000 0.00006 0.00006 2.09713 A59 2.09110 -0.00000 0.00000 -0.00005 -0.00005 2.09105 A60 2.10663 -0.00001 0.00000 -0.00020 -0.00020 2.10643 A61 2.08102 0.00001 0.00000 0.00006 0.00006 2.08108 A62 2.09506 -0.00000 0.00000 0.00013 0.00013 2.09519 A63 2.20979 0.00015 0.00000 -0.00035 -0.00036 2.20943 A64 2.00892 -0.00012 0.00000 0.00029 0.00029 2.00920 A65 2.06260 -0.00003 0.00000 -0.00000 -0.00000 2.06260 A66 2.10267 0.00003 0.00000 0.00015 0.00015 2.10282 A67 2.11193 -0.00000 0.00000 -0.00020 -0.00020 2.11173 A68 2.06852 -0.00003 0.00000 0.00004 0.00004 2.06856 A69 2.10878 -0.00001 0.00000 -0.00016 -0.00016 2.10863 A70 2.07682 0.00001 0.00000 0.00015 0.00015 2.07697 A71 2.09758 -0.00000 0.00000 0.00000 0.00000 2.09759 A72 2.08205 -0.00001 0.00000 0.00004 0.00004 2.08209 A73 2.10109 0.00000 0.00000 -0.00006 -0.00006 2.10103 A74 2.09999 0.00001 0.00000 0.00002 0.00002 2.10002 A75 2.09259 0.00001 0.00000 0.00005 0.00005 2.09264 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10125 A77 2.08918 -0.00001 0.00000 -0.00004 -0.00004 2.08914 A78 2.11732 0.00001 0.00000 -0.00005 -0.00005 2.11728 A79 2.08143 -0.00001 0.00000 0.00002 0.00002 2.08145 A80 2.08443 0.00000 0.00000 0.00003 0.00003 2.08446 D1 1.23655 -0.00003 0.00000 0.00073 0.00071 1.23726 D2 -1.50084 0.00001 0.00000 0.00140 0.00139 -1.49945 D3 3.01017 -0.00009 0.00000 0.00112 0.00111 3.01128 D4 0.27278 -0.00005 0.00000 0.00179 0.00179 0.27457 D5 -0.89481 -0.00010 0.00000 -0.00225 -0.00226 -0.89707 D6 2.65099 -0.00006 0.00000 -0.00159 -0.00159 2.64940 D7 -1.20334 -0.00002 0.00000 -0.00679 -0.00680 -1.21014 D8 1.84899 -0.00005 0.00000 -0.00072 -0.00072 1.84827 D9 -3.12738 0.00005 0.00000 -0.00576 -0.00577 -3.13316 D10 -0.07506 0.00003 0.00000 0.00031 0.00031 -0.07475 D11 1.19042 0.00015 0.00000 -0.00542 -0.00543 1.18499 D12 -2.04044 0.00012 0.00000 0.00065 0.00065 -2.03979 D13 1.48702 -0.00000 0.00000 -0.00299 -0.00299 1.48402 D14 -1.72210 -0.00004 0.00000 -0.00425 -0.00425 -1.72635 D15 -0.57489 -0.00001 0.00000 -0.00587 -0.00587 -0.58076 D16 2.49918 -0.00005 0.00000 -0.00713 -0.00713 2.49205 D17 -2.41751 0.00001 0.00000 -0.00650 -0.00650 -2.42401 D18 0.65656 -0.00003 0.00000 -0.00776 -0.00776 0.64880 D19 0.44205 -0.00000 0.00000 0.00543 0.00543 0.44748 D20 -2.52834 -0.00003 0.00000 0.00188 0.00189 -2.52644 D21 -3.10760 -0.00002 0.00000 0.00484 0.00483 -3.10277 D22 0.20519 -0.00005 0.00000 0.00129 0.00129 0.20649 D23 -1.08659 -0.00014 0.00000 -0.00108 -0.00105 -1.08764 D24 -2.75499 -0.00005 0.00000 -0.00342 -0.00341 -2.75840 D25 0.53978 -0.00001 0.00000 -0.00463 -0.00462 0.53517 D26 1.88209 -0.00012 0.00000 0.00247 0.00249 1.88458 D27 0.21368 -0.00003 0.00000 0.00013 0.00013 0.21382 D28 -2.77473 0.00001 0.00000 -0.00107 -0.00107 -2.77580 D29 0.63240 -0.00017 0.00000 -0.00322 -0.00331 0.62909 D30 -2.59344 -0.00003 0.00000 0.00808 0.00825 -2.58519 D31 2.57941 -0.00006 0.00000 -0.00390 -0.00403 2.57539 D32 -0.64643 0.00007 0.00000 0.00739 0.00754 -0.63889 D33 -1.61077 -0.00014 0.00000 -0.00325 -0.00338 -1.61415 D34 1.44656 -0.00001 0.00000 0.00804 0.00819 1.45475 D35 0.49933 0.00003 0.00000 0.00255 0.00255 0.50188 D36 -2.75142 0.00003 0.00000 0.00430 0.00430 -2.74711 D37 1.82328 0.00003 0.00000 -0.00182 -0.00183 1.82145 D38 -1.42746 0.00003 0.00000 -0.00007 -0.00008 -1.42754 D39 -2.49009 0.00005 0.00000 0.00129 0.00129 -2.48880 D40 0.54235 0.00005 0.00000 0.00304 0.00304 0.54539 D41 0.39258 0.00002 0.00000 0.00593 0.00598 0.39856 D42 -2.63532 0.00007 0.00000 -0.00195 -0.00191 -2.63723 D43 -0.08722 0.00003 0.00000 0.08256 0.08253 -0.00468 D44 -3.11512 0.00007 0.00000 0.07468 0.07465 -3.04047 D45 -1.65233 0.00002 0.00000 -0.00235 -0.00235 -1.65468 D46 1.53224 -0.00005 0.00000 -0.00225 -0.00226 1.52999 D47 -1.15771 -0.00002 0.00000 -0.08085 -0.08085 -1.23855 D48 2.02687 -0.00009 0.00000 -0.08076 -0.08075 1.94611 D49 -0.35730 -0.00001 0.00000 0.00613 0.00613 -0.35117 D50 2.80348 0.00008 0.00000 0.00745 0.00745 2.81093 D51 2.68418 -0.00004 0.00000 0.01302 0.01302 2.69720 D52 -0.43823 0.00005 0.00000 0.01435 0.01435 -0.42388 D53 3.12015 -0.00004 0.00000 -0.00020 -0.00020 3.11995 D54 -0.00270 0.00004 0.00000 0.00109 0.00109 -0.00161 D55 3.12831 0.00000 0.00000 0.00064 0.00064 3.12896 D56 -1.06843 -0.00003 0.00000 0.00053 0.00053 -1.06790 D57 1.04161 0.00004 0.00000 0.00094 0.00094 1.04255 D58 3.09347 0.00004 0.00000 0.00090 0.00090 3.09436 D59 -0.00593 -0.00003 0.00000 0.00095 0.00095 -0.00498 D60 -3.06444 0.00001 0.00000 0.00249 0.00249 -3.06195 D61 -0.97493 0.00000 0.00000 0.00254 0.00254 -0.97239 D62 1.13740 -0.00001 0.00000 0.00245 0.00245 1.13984 D63 3.04109 0.00000 0.00000 0.00172 0.00172 3.04280 D64 -0.06908 0.00002 0.00000 0.00226 0.00226 -0.06682 D65 0.00763 0.00001 0.00000 0.00002 0.00002 0.00765 D66 -3.10254 0.00003 0.00000 0.00057 0.00057 -3.10197 D67 -3.06318 -0.00002 0.00000 -0.00233 -0.00233 -3.06552 D68 0.11151 -0.00002 0.00000 -0.00184 -0.00184 0.10967 D69 -0.02726 -0.00003 0.00000 -0.00065 -0.00065 -0.02791 D70 -3.13575 -0.00002 0.00000 -0.00016 -0.00016 -3.13591 D71 0.01061 0.00002 0.00000 0.00077 0.00077 0.01138 D72 -3.13224 0.00002 0.00000 0.00074 0.00074 -3.13150 D73 3.12043 -0.00000 0.00000 0.00021 0.00021 3.12065 D74 -0.02242 -0.00000 0.00000 0.00018 0.00018 -0.02223 D75 -0.00962 -0.00003 0.00000 -0.00093 -0.00093 -0.01055 D76 3.14112 -0.00000 0.00000 -0.00033 -0.00033 3.14078 D77 3.13324 -0.00003 0.00000 -0.00090 -0.00090 3.13233 D78 0.00079 -0.00000 0.00000 -0.00030 -0.00030 0.00048 D79 -0.00992 0.00001 0.00000 0.00031 0.00031 -0.00961 D80 3.14058 0.00002 0.00000 0.00053 0.00053 3.14111 D81 3.12253 -0.00001 0.00000 -0.00030 -0.00030 3.12223 D82 -0.01015 -0.00000 0.00000 -0.00008 -0.00008 -0.01023 D83 0.02859 0.00002 0.00000 0.00048 0.00048 0.02907 D84 3.13681 0.00001 0.00000 -0.00001 -0.00001 3.13680 D85 -3.12188 0.00001 0.00000 0.00027 0.00027 -3.12162 D86 -0.01366 -0.00000 0.00000 -0.00023 -0.00023 -0.01389 D87 3.08680 -0.00007 0.00000 -0.00176 -0.00176 3.08504 D88 -0.04236 -0.00006 0.00000 -0.00146 -0.00146 -0.04382 D89 0.01457 -0.00002 0.00000 -0.00047 -0.00047 0.01410 D90 -3.11459 -0.00001 0.00000 -0.00017 -0.00017 -3.11476 D91 -3.10938 0.00007 0.00000 0.00240 0.00240 -3.10698 D92 0.03434 0.00004 0.00000 0.00142 0.00142 0.03575 D93 -0.02926 0.00004 0.00000 0.00124 0.00124 -0.02803 D94 3.11445 0.00001 0.00000 0.00025 0.00025 3.11471 D95 0.00379 -0.00001 0.00000 -0.00042 -0.00042 0.00337 D96 -3.13791 -0.00000 0.00000 -0.00009 -0.00009 -3.13800 D97 3.13325 -0.00002 0.00000 -0.00071 -0.00071 3.13255 D98 -0.00844 -0.00001 0.00000 -0.00038 -0.00038 -0.00882 D99 -0.00809 0.00002 0.00000 0.00056 0.00056 -0.00753 D100 -3.13828 0.00000 0.00000 0.00016 0.00016 -3.13813 D101 3.13360 0.00001 0.00000 0.00023 0.00023 3.13383 D102 0.00341 -0.00001 0.00000 -0.00017 -0.00017 0.00324 D103 -0.00633 0.00001 0.00000 0.00019 0.00019 -0.00614 D104 -3.12878 -0.00001 0.00000 -0.00018 -0.00018 -3.12896 D105 3.12387 0.00002 0.00000 0.00059 0.00059 3.12446 D106 0.00142 0.00001 0.00000 0.00023 0.00023 0.00165 D107 0.02540 -0.00004 0.00000 -0.00110 -0.00110 0.02430 D108 -3.11831 0.00000 0.00000 -0.00012 -0.00012 -3.11843 D109 -3.13520 -0.00002 0.00000 -0.00074 -0.00074 -3.13594 D110 0.00427 0.00002 0.00000 0.00025 0.00025 0.00451 Item Value Threshold Converged? Maximum Force 0.000906 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.034452 0.001800 NO RMS Displacement 0.007445 0.001200 NO Predicted change in Energy=-1.209457D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415188 -0.223478 -0.359309 2 6 0 0.303763 -0.674871 0.986916 3 6 0 1.247274 -0.717736 2.043080 4 6 0 2.378498 0.016087 2.314193 5 6 0 2.705873 -1.722523 -0.660186 6 6 0 1.495418 -1.591519 -1.009786 7 6 0 0.620052 -2.459087 -1.846742 8 8 0 -0.593463 -2.505312 -1.784313 9 8 0 1.350445 -3.221290 -2.682014 10 6 0 0.588460 -4.114150 -3.512060 11 1 0 1.325121 -4.635306 -4.123854 12 1 0 0.025207 -4.823075 -2.899282 13 1 0 -0.108664 -3.554330 -4.141199 14 6 0 4.014091 -1.662272 -0.128642 15 8 0 4.852183 -0.812263 -0.417760 16 8 0 4.264255 -2.704345 0.717348 17 6 0 5.594271 -2.740615 1.246788 18 1 0 5.650734 -3.663673 1.825758 19 1 0 6.336828 -2.745571 0.444224 20 1 0 5.783986 -1.877594 1.893852 21 1 0 3.091328 -0.475321 2.977660 22 6 0 2.719057 1.395621 2.007014 23 6 0 1.730444 2.393332 1.883438 24 6 0 2.087793 3.724972 1.705458 25 6 0 3.435850 4.087487 1.633407 26 6 0 4.428251 3.110569 1.753197 27 6 0 4.075008 1.780487 1.955390 28 1 0 4.846119 1.020310 2.044071 29 1 0 5.477154 3.388321 1.697277 30 1 0 3.712150 5.129131 1.493479 31 1 0 1.314502 4.483011 1.621344 32 1 0 0.684947 2.113471 1.958947 33 1 0 1.118760 -1.589489 2.686781 34 1 0 -0.507416 -1.391580 1.109084 35 1 0 -0.501191 -0.482472 -0.887547 36 6 0 0.931449 1.086791 -0.910930 37 6 0 2.266423 1.409338 -1.184067 38 6 0 2.594804 2.639090 -1.757085 39 6 0 1.604124 3.571069 -2.064996 40 6 0 0.268967 3.260395 -1.802642 41 6 0 -0.060621 2.026041 -1.245507 42 1 0 -1.105432 1.783235 -1.064276 43 1 0 -0.518718 3.968886 -2.046360 44 1 0 1.867513 4.525264 -2.514056 45 1 0 3.638066 2.863005 -1.961907 46 1 0 3.064819 0.709725 -0.967947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424251 0.000000 3 C 2.590006 1.416875 0.000000 4 C 3.325596 2.558049 1.375378 0.000000 5 C 2.754070 3.095263 3.231835 3.460761 0.000000 6 C 1.860525 2.499420 3.185131 3.796453 1.266721 7 C 2.693024 3.363493 4.307718 5.150922 2.510198 8 O 2.873114 3.440238 4.607893 5.655772 3.572399 9 O 3.905963 4.587029 5.348359 6.041488 2.858544 10 C 5.010708 5.670139 6.544406 7.362629 4.282114 11 H 5.870606 6.545853 7.306469 8.012085 4.731572 12 H 5.268761 5.691021 6.540199 7.492381 4.670433 13 H 5.066723 5.895671 6.937588 7.784980 4.836794 14 C 3.882710 3.998245 3.641950 3.385187 1.413366 15 O 4.476272 4.762365 4.365781 3.777413 2.343926 16 O 4.704169 4.458355 3.847903 3.675152 2.300029 17 C 5.978162 5.685447 4.860298 4.368060 3.607756 18 H 6.634788 6.182774 5.302474 4.948407 4.315112 19 H 6.486327 6.401577 5.707189 5.176090 3.930672 20 H 6.052836 5.683478 4.685007 3.919191 4.002741 21 H 4.284917 3.431240 2.081524 1.090778 3.864973 22 C 3.678148 3.340836 2.575601 1.453772 4.103285 23 C 3.688835 3.500435 3.152410 2.501364 4.935762 24 C 4.759319 4.801842 4.534106 3.769735 5.971054 25 C 5.628475 5.736548 5.296024 4.261193 6.288852 26 C 5.628785 5.650500 4.985836 3.753934 5.670078 27 C 4.771581 4.603153 3.774240 2.473862 4.581140 28 H 5.191954 4.962279 3.996559 2.677794 4.406449 29 H 6.549666 6.616503 5.905181 4.621062 6.273623 30 H 6.553869 6.749826 6.368951 5.347469 7.252312 31 H 5.184861 5.294133 5.218251 4.643871 6.756474 32 H 3.302788 2.977415 2.887737 2.719069 5.065456 33 H 3.411695 2.095302 1.091247 2.074521 3.706591 34 H 2.090894 1.089315 2.098893 3.429623 3.683078 35 H 1.088974 2.049043 3.420681 4.335009 3.445965 36 C 1.512487 2.664444 3.475952 3.693477 3.332221 37 C 2.602573 3.592928 3.997198 3.767165 3.205639 38 C 3.859897 4.874500 5.246463 4.847911 4.498799 39 C 4.326837 5.388238 5.949578 5.693404 5.586542 40 C 3.773852 4.823812 5.618914 5.650132 5.663319 41 C 2.464159 3.522984 4.478137 4.760324 4.695511 42 H 2.614606 3.497929 4.630956 5.164749 5.194196 43 H 4.614567 5.607291 6.465808 6.559947 6.686672 44 H 5.413200 6.460923 6.974327 6.626143 6.570732 45 H 4.741481 5.685922 5.880265 5.289280 4.857008 46 H 2.874344 3.655411 3.795708 3.424122 2.477779 6 7 8 9 10 6 C 0.000000 7 C 1.489778 0.000000 8 O 2.407973 1.215998 0.000000 9 O 2.339555 1.346145 2.257714 0.000000 10 C 3.667100 2.348087 2.640153 1.437636 0.000000 11 H 4.357874 3.227738 3.700175 2.019650 1.090214 12 H 4.021775 2.655206 2.645361 2.090258 1.093310 13 H 4.028828 2.644827 2.624953 2.090247 1.093250 14 C 2.669295 3.886680 4.968049 4.005652 5.403163 15 O 3.496513 4.760773 5.864209 4.815851 6.217434 16 O 3.447874 4.462615 5.467664 4.507015 5.778141 17 C 4.818002 5.864473 6.894272 5.803153 7.042114 18 H 5.440661 6.343978 7.305095 6.245655 7.370336 19 H 5.185097 6.165398 7.283751 5.904548 7.111183 20 H 5.186980 6.402843 7.388828 6.511555 7.824293 21 H 4.437629 5.772122 6.354128 6.527092 7.849962 22 C 4.418300 5.840894 6.369005 6.721305 8.084380 23 C 4.930012 6.220385 6.545965 7.246498 8.530114 24 C 5.999044 7.281139 7.627848 8.248887 9.535320 25 C 6.557656 7.930814 8.448738 8.740137 10.092092 26 C 6.192351 7.647419 8.322843 8.320843 9.729517 27 C 5.178510 6.660850 7.358537 7.344830 8.763319 28 H 5.232101 6.715972 7.528319 7.248916 8.681067 29 H 6.926847 8.387115 9.149249 8.938392 10.359710 30 H 7.506489 8.848684 9.357722 9.630261 10.965907 31 H 6.622347 7.791188 8.004717 8.824762 10.039429 32 H 4.816345 5.949435 6.081076 7.102188 8.290023 33 H 3.715707 4.643032 4.874538 5.616086 6.714221 34 H 2.922486 3.338811 3.101540 4.601294 5.474331 35 H 2.287220 2.466627 2.214630 3.761621 4.611344 36 C 2.738828 3.680485 3.998920 4.676736 5.825230 37 C 3.103219 4.256101 4.885052 4.952331 6.224471 38 C 4.434542 5.468007 6.052328 6.062011 7.260276 39 C 5.270445 6.113822 6.467656 6.825042 7.885947 40 C 5.066939 5.730418 5.829880 6.629866 7.576813 41 C 3.945068 4.576153 4.594279 5.620422 6.577272 42 H 4.261027 4.646165 4.378608 5.804626 6.606063 43 H 6.004109 6.531116 6.479930 7.456302 8.289124 44 H 6.310017 7.126194 7.484513 7.765608 8.790419 45 H 5.033911 6.119342 6.837851 6.539909 7.770699 46 H 2.785766 4.097626 4.938213 4.618439 5.989544 11 12 13 14 15 11 H 0.000000 12 H 1.795720 0.000000 13 H 1.795704 1.780448 0.000000 14 C 5.659612 5.794680 6.056203 0.000000 15 O 6.386780 6.748649 6.781808 1.228212 0.000000 16 O 5.983674 5.961422 6.591689 1.365356 2.283441 17 C 7.117534 7.248517 7.887711 2.356183 2.653291 18 H 7.419763 7.437525 8.293805 3.240970 3.715050 19 H 7.039576 7.438522 7.951387 2.626179 2.585510 20 H 7.981180 8.050685 8.599802 2.696178 2.710486 21 H 8.417629 7.927327 8.390375 3.451008 3.839664 22 C 8.712215 8.366645 8.384422 3.948272 3.912098 23 C 9.254923 8.823762 8.663328 5.070645 5.031561 24 C 10.220411 9.926077 9.591457 6.008074 5.721574 25 C 10.662475 10.562949 10.213081 6.041433 5.497349 26 C 10.206259 10.196817 9.987411 5.147122 4.503486 27 C 9.256429 9.141977 9.117662 4.024859 3.599749 28 H 9.078916 9.045611 9.150670 3.550944 3.069035 29 H 10.747257 10.875619 10.653147 5.566240 4.744352 30 H 11.515059 11.486353 11.034070 6.988963 6.344500 31 H 10.777343 10.426005 9.991553 6.936478 6.686782 32 H 9.108034 8.494311 8.364542 5.449538 5.619121 33 H 7.463534 6.546452 7.210304 4.039164 4.917388 34 H 6.423674 5.303380 5.692271 4.695664 5.602871 35 H 5.572714 4.813004 4.491841 4.728175 5.384058 36 C 6.574212 6.300900 5.749476 4.203809 4.384265 37 C 6.787203 6.841637 6.246892 3.688232 3.494123 38 C 7.754389 7.974419 7.165974 4.813307 4.336057 39 C 8.465302 8.581997 7.616795 6.078262 5.698848 40 C 8.297324 8.161160 7.214702 6.407877 6.285723 41 C 7.387741 7.046469 6.287120 5.608415 5.733828 42 H 7.514405 6.949024 6.241041 6.241510 6.530526 43 H 9.041451 8.849966 7.820183 7.478899 7.372808 44 H 9.316743 9.535929 8.475418 6.970194 6.464666 45 H 8.139312 8.544428 7.743996 4.896978 4.167261 46 H 6.446368 6.601604 6.190531 2.689223 2.411187 16 17 18 19 20 16 O 0.000000 17 C 1.431979 0.000000 18 H 2.017724 1.091069 0.000000 19 H 2.090898 1.093401 1.795070 0.000000 20 H 2.092190 1.095212 1.792337 1.777762 0.000000 21 H 3.384275 3.793705 4.247709 4.701659 3.223572 22 C 4.567340 5.094432 5.850132 5.716646 4.485591 23 C 5.810876 6.456925 7.215214 7.049711 5.888303 24 C 6.859261 7.369503 8.203725 7.843018 6.714617 25 C 6.903217 7.171557 8.063697 7.518012 6.415900 26 C 5.908731 5.987688 6.884046 6.296860 5.171032 27 C 4.656423 4.821891 5.669091 5.280591 4.038062 28 H 3.996475 3.916624 4.757600 4.354719 3.049591 29 H 6.289035 6.146585 7.055300 6.319320 5.278508 30 H 7.891169 8.095439 9.010101 8.366648 7.317582 31 H 7.821530 8.404610 9.231097 8.880414 7.778678 32 H 6.128978 6.940517 7.619198 7.605816 6.475572 33 H 3.875011 4.840337 5.057904 5.796018 4.740894 34 H 4.964439 6.250555 6.602942 7.008495 6.358759 35 H 5.497444 6.841728 7.438296 7.324871 7.013273 36 C 5.303923 6.406769 7.233812 6.763251 6.340465 37 C 4.952686 5.848567 6.800592 6.040099 5.714084 38 C 6.120636 6.852830 7.867674 6.916869 6.625757 39 C 7.361967 8.168631 9.157211 8.282186 7.926642 40 C 7.608601 8.583123 9.490597 8.828305 8.395144 41 C 6.703276 7.804508 8.626999 8.157869 7.697621 42 H 7.221226 8.407869 9.146961 8.841543 8.343637 43 H 8.662962 9.655612 10.550421 9.913901 9.456779 44 H 8.273668 8.990309 10.010267 9.032786 8.704309 45 H 6.210146 6.747075 7.809915 6.672998 6.476506 46 H 3.991834 4.817470 5.798134 4.963803 4.719956 21 22 23 24 25 21 H 0.000000 22 C 2.140364 0.000000 23 C 3.358347 1.409984 0.000000 24 C 4.502004 2.432141 1.390194 0.000000 25 C 4.769164 2.810609 2.416834 1.397808 0.000000 26 C 4.018118 2.434505 2.794557 2.420230 1.397704 27 C 2.664832 1.410458 2.424404 2.791508 2.415460 28 H 2.487526 2.160237 3.408581 3.877915 3.400748 29 H 4.717973 3.416707 3.881042 3.406049 2.158665 30 H 5.830788 3.897314 3.400562 2.157576 1.086712 31 H 5.438911 3.413721 2.146732 1.086129 2.157939 32 H 3.678354 2.157597 1.084937 2.151550 3.401498 33 H 2.284077 3.454550 4.108818 5.490494 6.221460 34 H 4.157171 4.357166 4.464661 5.768004 6.770852 35 H 5.276938 4.719715 4.574801 5.579345 6.537586 36 C 4.714489 3.435887 3.186524 3.891351 4.663674 37 C 4.642454 3.223052 3.265747 3.707212 4.059335 38 C 5.688928 3.966119 3.749790 3.664069 3.781620 39 C 6.634261 4.749412 4.122275 3.804463 4.159338 40 C 6.691232 4.898348 4.058929 3.978784 4.745489 41 C 5.833244 4.324689 3.623964 4.026195 4.976246 42 H 6.249090 4.920344 4.135630 4.651715 5.762839 43 H 7.617360 5.790917 4.794206 4.574880 5.403088 44 H 7.527451 5.564159 4.888954 4.300382 4.455645 45 H 5.986874 4.330143 4.318135 4.073806 3.803490 46 H 4.119812 3.072524 3.570082 4.146491 4.279484 26 27 28 29 30 26 C 0.000000 27 C 1.390964 0.000000 28 H 2.151373 1.086437 0.000000 29 H 1.086495 2.148898 2.475065 0.000000 30 H 2.157509 3.399772 4.297843 2.487407 0.000000 31 H 3.405350 3.877579 4.964002 4.304855 2.486471 32 H 3.879286 3.406378 4.303209 4.965779 4.298235 33 H 5.823646 4.542144 4.595360 6.689791 7.299966 34 H 6.711560 5.637096 5.945734 7.681698 7.776385 35 H 6.647020 5.843361 6.280642 7.576606 7.410237 36 C 4.839512 4.310332 4.905211 5.723916 5.463881 37 C 4.024327 3.642103 4.150548 4.746293 4.805855 38 C 3.988220 4.087869 4.705067 4.560910 4.244400 39 C 4.771410 5.047272 5.822486 5.402634 4.419737 40 C 5.474129 5.549674 6.384787 6.276226 5.119776 41 C 5.506215 5.235405 5.992406 6.417378 5.600448 42 H 6.349930 5.996278 6.757577 7.316619 6.398924 43 H 6.296494 6.473439 7.362554 7.092415 5.637098 44 H 5.173798 5.690587 6.475594 5.661931 4.452828 45 H 3.806269 4.087540 4.571956 4.128902 4.132858 46 H 3.876548 3.273058 3.513083 4.483040 5.099883 31 32 33 34 35 31 H 0.000000 32 H 2.474880 0.000000 33 H 6.168365 3.798665 0.000000 34 H 6.171921 3.798602 2.274367 0.000000 35 H 5.852119 4.030927 4.077444 2.193866 0.000000 36 C 4.253639 3.057945 4.487883 3.506153 2.124992 37 C 4.268951 3.588232 5.029271 4.560468 3.365496 38 C 4.056229 4.211024 6.309322 5.838236 4.481678 39 C 3.808493 4.377396 7.031808 6.257896 4.716983 40 C 3.783070 3.954494 6.663216 5.542724 3.929325 41 C 4.018271 3.291207 5.470457 4.174189 2.571940 42 H 4.511920 3.529078 5.512961 3.893657 2.351546 43 H 4.132442 4.575353 7.481944 6.220252 4.599754 44 H 4.172426 5.217563 8.062230 7.333244 5.773536 45 H 4.567609 4.965462 6.912446 6.687114 5.429541 46 H 4.899563 4.025047 4.736093 4.635774 3.760881 36 37 38 39 40 36 C 0.000000 37 C 1.400285 0.000000 38 C 2.427419 1.395877 0.000000 39 C 2.820637 2.426470 1.394575 0.000000 40 C 2.441021 2.792647 2.407824 1.395705 0.000000 41 C 1.406533 2.408160 2.772873 2.414549 1.393792 42 H 2.158109 3.394637 3.860599 3.396981 2.148524 43 H 3.420329 3.879670 3.397949 2.159876 1.087108 44 H 3.907598 3.411304 2.158613 1.086976 2.159017 45 H 3.403713 2.144664 1.086501 2.156131 3.396191 46 H 2.167187 1.083329 2.136844 3.394765 3.875490 41 42 43 44 45 41 C 0.000000 42 H 1.087855 0.000000 43 H 2.150782 2.466939 0.000000 44 H 3.401916 4.296392 2.494473 0.000000 45 H 3.859278 4.946960 4.302203 2.490548 0.000000 46 H 3.402661 4.307284 4.962543 4.287462 2.439915 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.701052 1.279244 1.026107 2 6 0 -0.592818 0.457042 2.184019 3 6 0 -0.034058 -0.831561 2.370634 4 6 0 0.945897 -1.529272 1.703886 5 6 0 -1.735335 -0.852940 -0.377084 6 6 0 -1.984609 0.287407 0.114903 7 6 0 -3.261214 1.047633 0.223420 8 8 0 -3.506608 1.897834 1.057441 9 8 0 -4.139925 0.654781 -0.717664 10 6 0 -5.415137 1.317003 -0.671883 11 1 0 -5.987405 0.893971 -1.497789 12 1 0 -5.914655 1.125058 0.281513 13 1 0 -5.293543 2.395919 -0.799749 14 6 0 -1.223593 -2.088715 -0.833796 15 8 0 -0.417019 -2.220159 -1.750674 16 8 0 -1.776441 -3.142787 -0.164852 17 6 0 -1.348121 -4.431728 -0.618435 18 1 0 -1.936622 -5.150651 -0.046378 19 1 0 -1.531396 -4.552389 -1.689591 20 1 0 -0.280222 -4.581492 -0.426993 21 1 0 0.902346 -2.611396 1.833908 22 6 0 2.127161 -1.072077 0.990415 23 6 0 2.787930 0.123411 1.340053 24 6 0 3.980652 0.479462 0.720955 25 6 0 4.531669 -0.340723 -0.267753 26 6 0 3.888787 -1.528776 -0.626656 27 6 0 2.707853 -1.900337 0.007473 28 1 0 2.205593 -2.821531 -0.274450 29 1 0 4.313704 -2.168729 -1.395015 30 1 0 5.463759 -0.059430 -0.750481 31 1 0 4.482395 1.398966 1.008082 32 1 0 2.369540 0.749424 2.121172 33 1 0 -0.585625 -1.427666 3.099505 34 1 0 -1.340897 0.711235 2.933933 35 1 0 -1.316155 2.143485 1.272279 36 6 0 0.354024 1.710461 0.031882 37 6 0 0.786812 0.992799 -1.089926 38 6 0 1.725666 1.543461 -1.963881 39 6 0 2.253793 2.814069 -1.736994 40 6 0 1.827352 3.542375 -0.625369 41 6 0 0.877829 2.999370 0.238465 42 1 0 0.534840 3.582415 1.090430 43 1 0 2.218491 4.539198 -0.437862 44 1 0 2.982129 3.237353 -2.423925 45 1 0 2.042026 0.966848 -2.828704 46 1 0 0.394705 0.006418 -1.306506 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2758916 0.1782366 0.1356248 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.5014114045 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.26D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000922 0.000034 -0.000203 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+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= 0 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1151.12358009 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.000010640 -0.000015497 0.000117714 2 6 -0.000091184 0.000037670 -0.000123862 3 6 -0.000014023 0.000000929 0.000026715 4 6 0.000016288 -0.000032692 -0.000015945 5 6 0.000015400 0.000035100 -0.000071525 6 6 0.000003339 -0.000017246 0.000015517 7 6 -0.000036562 0.000009565 0.000037577 8 8 -0.000010539 -0.000014464 -0.000002237 9 8 0.000021100 -0.000004005 -0.000000454 10 6 -0.000011700 0.000004450 0.000004718 11 1 0.000006451 0.000005959 0.000006882 12 1 0.000000966 0.000001317 0.000001013 13 1 0.000002964 0.000002574 -0.000001375 14 6 0.000106371 -0.000020961 0.000002358 15 8 -0.000044132 -0.000033734 0.000029334 16 8 -0.000032137 0.000037635 -0.000025945 17 6 0.000032972 -0.000008907 0.000020359 18 1 0.000001955 0.000001633 0.000001214 19 1 -0.000003695 -0.000001880 0.000001377 20 1 0.000000395 -0.000003167 -0.000004354 21 1 -0.000006059 0.000019374 0.000021183 22 6 0.000033319 0.000035682 -0.000021602 23 6 0.000016713 -0.000012446 0.000006187 24 6 0.000001602 -0.000001193 0.000003134 25 6 0.000001044 -0.000001560 -0.000004229 26 6 0.000000583 0.000007284 0.000000250 27 6 -0.000025392 -0.000010159 0.000006699 28 1 0.000004490 -0.000000275 0.000005312 29 1 -0.000000237 -0.000001696 0.000000731 30 1 -0.000001776 0.000000270 0.000000020 31 1 -0.000002115 0.000000862 0.000004312 32 1 -0.000006558 -0.000000130 0.000000894 33 1 0.000008576 -0.000020073 -0.000019059 34 1 0.000009207 -0.000011453 0.000007652 35 1 0.000016539 0.000001305 -0.000024063 36 6 0.000008622 -0.000026491 -0.000050088 37 6 -0.000005634 0.000012724 0.000017112 38 6 0.000002545 0.000001290 0.000000791 39 6 -0.000000650 -0.000000847 -0.000002365 40 6 0.000005051 -0.000004918 -0.000010532 41 6 0.000000366 0.000009576 0.000030186 42 1 0.000002460 0.000002798 0.000004724 43 1 -0.000000490 -0.000000139 0.000001503 44 1 0.000001499 0.000001029 0.000002245 45 1 -0.000000595 0.000001787 0.000000867 46 1 -0.000016699 0.000013118 -0.000000944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123862 RMS 0.000024956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092896 RMS 0.000015150 Search for a saddle point. Step number 80 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 54 68 69 70 71 72 73 74 76 77 78 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02027 0.00029 0.00201 0.00316 0.00594 Eigenvalues --- 0.00708 0.01180 0.01268 0.01486 0.01525 Eigenvalues --- 0.01701 0.01760 0.01905 0.01939 0.02014 Eigenvalues --- 0.02098 0.02119 0.02135 0.02137 0.02145 Eigenvalues --- 0.02152 0.02153 0.02155 0.02157 0.02167 Eigenvalues --- 0.02177 0.02237 0.02247 0.02299 0.02335 Eigenvalues --- 0.02445 0.02550 0.02774 0.03410 0.03949 Eigenvalues --- 0.04764 0.05100 0.05660 0.06387 0.06742 Eigenvalues --- 0.07258 0.07911 0.08155 0.09363 0.10167 Eigenvalues --- 0.10194 0.10635 0.10644 0.13701 0.15606 Eigenvalues --- 0.15965 0.15994 0.15995 0.15999 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16014 0.16027 0.16029 0.16043 0.16062 Eigenvalues --- 0.16118 0.16320 0.18101 0.20263 0.21147 Eigenvalues --- 0.22001 0.22011 0.22036 0.22045 0.23548 Eigenvalues --- 0.23862 0.24714 0.24930 0.25133 0.25188 Eigenvalues --- 0.25665 0.27052 0.28432 0.29476 0.31574 Eigenvalues --- 0.31991 0.32658 0.34397 0.34431 0.34443 Eigenvalues --- 0.34453 0.34466 0.34471 0.34756 0.34762 Eigenvalues --- 0.34778 0.34786 0.34890 0.35149 0.35154 Eigenvalues --- 0.35175 0.35180 0.35183 0.35188 0.35201 Eigenvalues --- 0.35297 0.35479 0.36113 0.36197 0.37742 Eigenvalues --- 0.39505 0.40308 0.40973 0.41634 0.41752 Eigenvalues --- 0.42041 0.42217 0.45086 0.45342 0.45712 Eigenvalues --- 0.45933 0.46393 0.46414 0.46471 0.46725 Eigenvalues --- 0.47422 0.54906 0.55338 0.61970 0.65040 Eigenvalues --- 0.96877 0.97801 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D13 D14 1 -0.72779 -0.28796 -0.22352 0.20897 0.19579 D6 A24 D25 D28 A23 1 -0.18470 -0.18417 0.13514 0.12542 0.10551 RFO step: Lambda0=1.568290908D-08 Lambda=-4.73070164D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00256692 RMS(Int)= 0.00000690 Iteration 2 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69144 -0.00009 0.00000 -0.00003 -0.00003 2.69141 R2 3.51588 0.00001 0.00000 -0.00202 -0.00202 3.51386 R3 2.05786 -0.00000 0.00000 0.00001 0.00001 2.05787 R4 2.85819 0.00001 0.00000 0.00007 0.00007 2.85825 R5 2.67751 0.00005 0.00000 0.00011 0.00011 2.67762 R6 2.05851 0.00000 0.00000 0.00001 0.00001 2.05851 R7 2.59909 0.00005 0.00000 0.00005 0.00005 2.59914 R8 2.06216 0.00000 0.00000 0.00001 0.00001 2.06217 R9 6.53989 -0.00000 0.00000 0.00514 0.00514 6.54503 R10 2.06127 0.00000 0.00000 0.00000 0.00000 2.06127 R11 2.74723 0.00003 0.00000 0.00002 0.00002 2.74725 R12 2.39376 0.00004 0.00000 0.00032 0.00032 2.39408 R13 2.67087 0.00006 0.00000 0.00016 0.00016 2.67103 R14 2.81527 -0.00001 0.00000 0.00006 0.00006 2.81533 R15 2.29790 0.00001 0.00000 0.00003 0.00003 2.29794 R16 2.54385 -0.00001 0.00000 -0.00003 -0.00003 2.54382 R17 2.71674 -0.00001 0.00000 -0.00003 -0.00003 2.71671 R18 2.06021 -0.00000 0.00000 -0.00001 -0.00001 2.06020 R19 2.06606 0.00000 0.00000 0.00000 0.00000 2.06606 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.32098 -0.00006 0.00000 -0.00004 -0.00004 2.32094 R22 2.58015 -0.00002 0.00000 0.00001 0.00001 2.58016 R23 2.70605 0.00004 0.00000 0.00008 0.00008 2.70613 R24 2.06182 -0.00000 0.00000 0.00000 0.00000 2.06182 R25 2.06623 -0.00000 0.00000 -0.00003 -0.00003 2.06620 R26 2.06965 -0.00001 0.00000 0.00001 0.00001 2.06966 R27 2.66448 -0.00002 0.00000 -0.00005 -0.00005 2.66443 R28 2.66538 -0.00002 0.00000 -0.00004 -0.00004 2.66534 R29 2.62709 -0.00000 0.00000 -0.00000 -0.00000 2.62708 R30 2.05023 0.00001 0.00000 0.00000 0.00000 2.05024 R31 2.64147 -0.00000 0.00000 0.00000 0.00000 2.64148 R32 2.05249 0.00000 0.00000 -0.00000 -0.00000 2.05248 R33 2.64128 -0.00000 0.00000 -0.00000 -0.00000 2.64127 R34 2.05359 0.00000 0.00000 -0.00000 -0.00000 2.05359 R35 2.62854 0.00001 0.00000 0.00000 0.00000 2.62854 R36 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 R37 2.05307 0.00000 0.00000 0.00002 0.00002 2.05309 R38 2.64615 -0.00001 0.00000 -0.00001 -0.00001 2.64614 R39 2.65796 -0.00000 0.00000 -0.00002 -0.00002 2.65794 R40 2.63783 0.00000 0.00000 -0.00000 -0.00000 2.63782 R41 2.04720 -0.00002 0.00000 -0.00002 -0.00002 2.04718 R42 2.63537 -0.00001 0.00000 -0.00000 -0.00000 2.63536 R43 2.05319 -0.00000 0.00000 0.00000 0.00000 2.05319 R44 2.63750 -0.00000 0.00000 -0.00000 -0.00000 2.63750 R45 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R46 2.63389 0.00000 0.00000 0.00001 0.00001 2.63390 R47 2.05434 -0.00000 0.00000 0.00000 0.00000 2.05434 R48 2.05575 -0.00000 0.00000 0.00001 0.00001 2.05575 A1 1.71414 -0.00002 0.00000 -0.00015 -0.00015 1.71399 A2 1.89367 -0.00000 0.00000 -0.00016 -0.00016 1.89351 A3 2.27312 0.00001 0.00000 -0.00010 -0.00010 2.27303 A4 1.71541 -0.00000 0.00000 -0.00001 -0.00001 1.71540 A5 1.88736 0.00002 0.00000 0.00067 0.00067 1.88803 A6 1.89268 -0.00001 0.00000 -0.00015 -0.00015 1.89253 A7 2.29438 -0.00001 0.00000 -0.00003 -0.00003 2.29434 A8 1.95281 0.00002 0.00000 0.00009 0.00009 1.95290 A9 1.97401 -0.00001 0.00000 -0.00002 -0.00002 1.97400 A10 2.31651 0.00002 0.00000 0.00021 0.00021 2.31672 A11 1.96649 -0.00001 0.00000 -0.00008 -0.00009 1.96641 A12 1.98976 -0.00000 0.00000 -0.00004 -0.00004 1.98972 A13 1.20290 -0.00000 0.00000 -0.00096 -0.00096 1.20194 A14 2.00097 0.00001 0.00000 -0.00003 -0.00003 2.00094 A15 2.28805 0.00001 0.00000 0.00009 0.00009 2.28815 A16 1.80763 0.00000 0.00000 0.00095 0.00095 1.80858 A17 1.84727 0.00001 0.00000 0.00012 0.00012 1.84738 A18 1.98552 -0.00002 0.00000 -0.00007 -0.00007 1.98545 A19 1.66579 -0.00004 0.00000 -0.00132 -0.00133 1.66446 A20 1.31079 0.00005 0.00000 -0.00050 -0.00051 1.31029 A21 2.96177 0.00001 0.00000 -0.00159 -0.00159 2.96018 A22 2.13456 0.00005 0.00000 0.00047 0.00047 2.13503 A23 1.85820 -0.00005 0.00000 0.00010 0.00010 1.85830 A24 2.28671 -0.00001 0.00000 -0.00061 -0.00061 2.28610 A25 2.18913 0.00003 0.00000 0.00001 0.00001 2.18914 A26 1.93854 -0.00003 0.00000 0.00002 0.00002 1.93856 A27 2.15532 0.00000 0.00000 -0.00004 -0.00004 2.15529 A28 2.00680 -0.00002 0.00000 -0.00006 -0.00006 2.00674 A29 1.83666 -0.00002 0.00000 -0.00008 -0.00008 1.83659 A30 1.93068 -0.00000 0.00000 -0.00001 -0.00001 1.93068 A31 1.93073 0.00000 0.00000 0.00002 0.00002 1.93075 A32 1.93122 0.00001 0.00000 0.00001 0.00001 1.93123 A33 1.93127 0.00001 0.00000 0.00003 0.00003 1.93130 A34 1.90294 0.00000 0.00000 0.00003 0.00003 1.90296 A35 2.18044 0.00001 0.00000 0.00017 0.00017 2.18061 A36 1.94989 -0.00001 0.00000 -0.00015 -0.00015 1.94974 A37 2.15201 0.00000 0.00000 -0.00001 -0.00001 2.15199 A38 2.00269 0.00003 0.00000 0.00012 0.00012 2.00282 A39 1.83971 0.00000 0.00000 0.00004 0.00004 1.83975 A40 1.93853 -0.00000 0.00000 0.00001 0.00001 1.93854 A41 1.93839 0.00000 0.00000 -0.00003 -0.00003 1.93836 A42 1.92892 -0.00000 0.00000 0.00003 0.00003 1.92895 A43 1.92216 -0.00000 0.00000 -0.00004 -0.00004 1.92211 A44 1.89610 0.00000 0.00000 -0.00000 -0.00000 1.89609 A45 2.12438 -0.00000 0.00000 0.00011 0.00011 2.12449 A46 2.08503 -0.00000 0.00000 -0.00010 -0.00010 2.08493 A47 2.06891 0.00000 0.00000 0.00002 0.00002 2.06892 A48 2.10458 0.00000 0.00000 -0.00002 -0.00002 2.10456 A49 2.07949 0.00000 0.00000 0.00002 0.00002 2.07951 A50 2.09867 -0.00000 0.00000 -0.00000 -0.00000 2.09867 A51 2.09777 -0.00000 0.00000 0.00001 0.00001 2.09778 A52 2.08913 -0.00000 0.00000 -0.00001 -0.00001 2.08912 A53 2.09628 0.00000 0.00000 -0.00000 -0.00000 2.09628 A54 2.09332 -0.00000 0.00000 -0.00000 -0.00000 2.09331 A55 2.09489 0.00000 0.00000 -0.00001 -0.00001 2.09489 A56 2.09494 0.00000 0.00000 0.00001 0.00001 2.09495 A57 2.09497 -0.00000 0.00000 -0.00003 -0.00003 2.09494 A58 2.09713 0.00000 0.00000 0.00002 0.00002 2.09715 A59 2.09105 -0.00000 0.00000 0.00001 0.00001 2.09106 A60 2.10643 0.00000 0.00000 0.00001 0.00001 2.10644 A61 2.08108 0.00000 0.00000 0.00001 0.00001 2.08108 A62 2.09519 -0.00000 0.00000 -0.00002 -0.00002 2.09517 A63 2.20943 0.00002 0.00000 -0.00001 -0.00001 2.20942 A64 2.00920 -0.00001 0.00000 0.00002 0.00002 2.00922 A65 2.06260 -0.00001 0.00000 -0.00000 -0.00000 2.06259 A66 2.10282 0.00001 0.00000 0.00002 0.00002 2.10284 A67 2.11173 -0.00001 0.00000 0.00004 0.00004 2.11178 A68 2.06856 -0.00000 0.00000 -0.00007 -0.00007 2.06849 A69 2.10863 -0.00000 0.00000 -0.00001 -0.00001 2.10862 A70 2.07697 0.00000 0.00000 0.00001 0.00001 2.07698 A71 2.09759 -0.00000 0.00000 0.00000 0.00000 2.09759 A72 2.08209 -0.00000 0.00000 -0.00001 -0.00001 2.08208 A73 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10102 A74 2.10002 0.00000 0.00000 0.00001 0.00001 2.10003 A75 2.09264 0.00000 0.00000 0.00001 0.00001 2.09265 A76 2.10125 -0.00000 0.00000 0.00000 0.00000 2.10126 A77 2.08914 -0.00000 0.00000 -0.00001 -0.00001 2.08913 A78 2.11728 0.00000 0.00000 -0.00000 -0.00000 2.11728 A79 2.08145 -0.00000 0.00000 0.00001 0.00001 2.08146 A80 2.08446 -0.00000 0.00000 -0.00001 -0.00001 2.08445 D1 1.23726 -0.00001 0.00000 0.00087 0.00087 1.23813 D2 -1.49945 0.00000 0.00000 0.00074 0.00074 -1.49871 D3 3.01128 -0.00002 0.00000 0.00076 0.00076 3.01204 D4 0.27457 -0.00001 0.00000 0.00064 0.00064 0.27521 D5 -0.89707 -0.00002 0.00000 0.00010 0.00010 -0.89697 D6 2.64940 -0.00001 0.00000 -0.00002 -0.00002 2.64938 D7 -1.21014 -0.00002 0.00000 -0.00194 -0.00194 -1.21208 D8 1.84827 -0.00003 0.00000 -0.00237 -0.00238 1.84589 D9 -3.13316 -0.00001 0.00000 -0.00174 -0.00174 -3.13489 D10 -0.07475 -0.00003 0.00000 -0.00218 -0.00218 -0.07692 D11 1.18499 -0.00001 0.00000 -0.00177 -0.00177 1.18322 D12 -2.03979 -0.00002 0.00000 -0.00220 -0.00221 -2.04200 D13 1.48402 -0.00000 0.00000 -0.00011 -0.00011 1.48391 D14 -1.72635 0.00001 0.00000 -0.00005 -0.00005 -1.72640 D15 -0.58076 -0.00000 0.00000 -0.00056 -0.00056 -0.58132 D16 2.49205 0.00001 0.00000 -0.00051 -0.00051 2.49155 D17 -2.42401 -0.00000 0.00000 -0.00078 -0.00078 -2.42479 D18 0.64880 0.00001 0.00000 -0.00072 -0.00072 0.64808 D19 0.44748 -0.00002 0.00000 0.00103 0.00103 0.44851 D20 -2.52644 -0.00001 0.00000 0.00032 0.00032 -2.52612 D21 -3.10277 -0.00002 0.00000 0.00117 0.00117 -3.10160 D22 0.20649 -0.00001 0.00000 0.00046 0.00046 0.20695 D23 -1.08764 -0.00002 0.00000 -0.00040 -0.00040 -1.08804 D24 -2.75840 -0.00002 0.00000 -0.00110 -0.00110 -2.75950 D25 0.53517 -0.00001 0.00000 -0.00109 -0.00109 0.53407 D26 1.88458 -0.00003 0.00000 0.00031 0.00031 1.88489 D27 0.21382 -0.00003 0.00000 -0.00039 -0.00039 0.21343 D28 -2.77580 -0.00002 0.00000 -0.00038 -0.00038 -2.77618 D29 0.62909 -0.00001 0.00000 -0.00044 -0.00044 0.62864 D30 -2.58519 -0.00000 0.00000 -0.00021 -0.00020 -2.58539 D31 2.57539 -0.00000 0.00000 -0.00088 -0.00088 2.57450 D32 -0.63889 0.00000 0.00000 -0.00065 -0.00064 -0.63954 D33 -1.61415 -0.00002 0.00000 -0.00046 -0.00046 -1.61461 D34 1.45475 -0.00001 0.00000 -0.00022 -0.00022 1.45453 D35 0.50188 -0.00000 0.00000 -0.00015 -0.00015 0.50173 D36 -2.74711 -0.00001 0.00000 0.00011 0.00011 -2.74700 D37 1.82145 0.00000 0.00000 -0.00133 -0.00133 1.82012 D38 -1.42754 0.00000 0.00000 -0.00106 -0.00106 -1.42861 D39 -2.48880 0.00001 0.00000 -0.00015 -0.00015 -2.48894 D40 0.54539 0.00000 0.00000 0.00012 0.00012 0.54551 D41 0.39856 -0.00000 0.00000 0.00146 0.00146 0.40002 D42 -2.63723 0.00002 0.00000 0.00196 0.00196 -2.63527 D43 -0.00468 -0.00000 0.00000 0.00661 0.00661 0.00193 D44 -3.04047 0.00002 0.00000 0.00711 0.00711 -3.03336 D45 -1.65468 0.00001 0.00000 -0.00052 -0.00052 -1.65521 D46 1.52999 -0.00001 0.00000 -0.00066 -0.00066 1.52933 D47 -1.23855 0.00001 0.00000 -0.00575 -0.00575 -1.24430 D48 1.94611 -0.00001 0.00000 -0.00588 -0.00588 1.94023 D49 -0.35117 -0.00000 0.00000 0.00154 0.00154 -0.34964 D50 2.81093 0.00001 0.00000 0.00180 0.00180 2.81273 D51 2.69720 -0.00001 0.00000 0.00112 0.00112 2.69832 D52 -0.42388 0.00000 0.00000 0.00139 0.00139 -0.42249 D53 3.11995 -0.00001 0.00000 0.00000 0.00000 3.11995 D54 -0.00161 0.00001 0.00000 0.00026 0.00026 -0.00134 D55 3.12896 0.00000 0.00000 -0.00015 -0.00015 3.12881 D56 -1.06790 0.00000 0.00000 -0.00018 -0.00018 -1.06809 D57 1.04255 0.00001 0.00000 -0.00014 -0.00014 1.04241 D58 3.09436 0.00000 0.00000 0.00010 0.00010 3.09446 D59 -0.00498 -0.00002 0.00000 -0.00004 -0.00004 -0.00502 D60 -3.06195 -0.00000 0.00000 0.00098 0.00098 -3.06098 D61 -0.97239 -0.00000 0.00000 0.00104 0.00104 -0.97135 D62 1.13984 -0.00000 0.00000 0.00102 0.00102 1.14086 D63 3.04280 -0.00000 0.00000 0.00030 0.00030 3.04310 D64 -0.06682 -0.00000 0.00000 0.00033 0.00033 -0.06648 D65 0.00765 0.00000 0.00000 0.00005 0.00005 0.00769 D66 -3.10197 0.00000 0.00000 0.00008 0.00008 -3.10189 D67 -3.06552 -0.00000 0.00000 -0.00038 -0.00038 -3.06590 D68 0.10967 -0.00000 0.00000 -0.00052 -0.00052 0.10915 D69 -0.02791 -0.00000 0.00000 -0.00012 -0.00012 -0.02803 D70 -3.13591 -0.00000 0.00000 -0.00026 -0.00026 -3.13617 D71 0.01138 0.00000 0.00000 0.00011 0.00011 0.01149 D72 -3.13150 0.00000 0.00000 0.00006 0.00006 -3.13144 D73 3.12065 0.00000 0.00000 0.00007 0.00007 3.12072 D74 -0.02223 0.00000 0.00000 0.00002 0.00002 -0.02221 D75 -0.01055 -0.00000 0.00000 -0.00018 -0.00018 -0.01074 D76 3.14078 -0.00000 0.00000 -0.00010 -0.00010 3.14068 D77 3.13233 -0.00000 0.00000 -0.00013 -0.00013 3.13220 D78 0.00048 -0.00000 0.00000 -0.00005 -0.00005 0.00043 D79 -0.00961 0.00000 0.00000 0.00011 0.00011 -0.00951 D80 3.14111 0.00000 0.00000 0.00010 0.00010 3.14121 D81 3.12223 -0.00000 0.00000 0.00002 0.00002 3.12226 D82 -0.01023 -0.00000 0.00000 0.00002 0.00002 -0.01021 D83 0.02907 0.00000 0.00000 0.00005 0.00005 0.02912 D84 3.13680 0.00000 0.00000 0.00019 0.00019 3.13699 D85 -3.12162 0.00000 0.00000 0.00005 0.00005 -3.12157 D86 -0.01389 0.00000 0.00000 0.00019 0.00019 -0.01370 D87 3.08504 0.00000 0.00000 -0.00016 -0.00016 3.08488 D88 -0.04382 0.00000 0.00000 0.00005 0.00005 -0.04377 D89 0.01410 -0.00001 0.00000 -0.00023 -0.00023 0.01388 D90 -3.11476 -0.00001 0.00000 -0.00001 -0.00001 -3.11478 D91 -3.10698 -0.00000 0.00000 0.00026 0.00026 -3.10672 D92 0.03575 -0.00000 0.00000 0.00014 0.00014 0.03589 D93 -0.02803 0.00001 0.00000 0.00031 0.00031 -0.02771 D94 3.11471 0.00001 0.00000 0.00019 0.00019 3.11489 D95 0.00337 0.00000 0.00000 0.00003 0.00003 0.00340 D96 -3.13800 0.00000 0.00000 0.00008 0.00008 -3.13791 D97 3.13255 0.00000 0.00000 -0.00017 -0.00017 3.13238 D98 -0.00882 0.00000 0.00000 -0.00012 -0.00012 -0.00894 D99 -0.00753 0.00000 0.00000 0.00008 0.00008 -0.00745 D100 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13812 D101 3.13383 0.00000 0.00000 0.00003 0.00003 3.13386 D102 0.00324 -0.00000 0.00000 -0.00005 -0.00005 0.00319 D103 -0.00614 -0.00000 0.00000 0.00000 0.00000 -0.00614 D104 -3.12896 -0.00000 0.00000 -0.00008 -0.00008 -3.12904 D105 3.12446 0.00000 0.00000 0.00008 0.00008 3.12454 D106 0.00165 -0.00000 0.00000 -0.00001 -0.00001 0.00164 D107 0.02430 -0.00001 0.00000 -0.00020 -0.00020 0.02410 D108 -3.11843 -0.00000 0.00000 -0.00008 -0.00008 -3.11851 D109 -3.13594 -0.00000 0.00000 -0.00012 -0.00012 -3.13605 D110 0.00451 -0.00000 0.00000 0.00001 0.00001 0.00452 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.010140 0.001800 NO RMS Displacement 0.002564 0.001200 NO Predicted change in Energy=-2.284847D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416653 -0.223364 -0.361270 2 6 0 0.304730 -0.675500 0.984647 3 6 0 1.247861 -0.718738 2.041216 4 6 0 2.378322 0.015707 2.313962 5 6 0 2.706595 -1.722286 -0.663839 6 6 0 1.495511 -1.591020 -1.011781 7 6 0 0.619122 -2.459586 -1.846689 8 8 0 -0.594403 -2.504959 -1.783507 9 8 0 1.348565 -3.223996 -2.680749 10 6 0 0.585467 -4.117853 -3.508669 11 1 0 1.321463 -4.640672 -4.119837 12 1 0 0.022057 -4.825219 -2.894231 13 1 0 -0.111591 -3.558729 -4.138497 14 6 0 4.014649 -1.661375 -0.131743 15 8 0 4.852532 -0.811018 -0.420354 16 8 0 4.264778 -2.703341 0.714397 17 6 0 5.594513 -2.739200 1.244681 18 1 0 5.651273 -3.662753 1.822837 19 1 0 6.337590 -2.742836 0.442611 20 1 0 5.783174 -1.876664 1.892708 21 1 0 3.090676 -0.475553 2.978052 22 6 0 2.718475 1.395583 2.007836 23 6 0 1.729564 2.392846 1.883353 24 6 0 2.086524 3.724682 1.706069 25 6 0 3.434496 4.087809 1.635505 26 6 0 4.427202 3.111328 1.756308 27 6 0 4.074296 1.781063 1.957899 28 1 0 4.845658 1.021236 2.047542 29 1 0 5.476047 3.389544 1.701644 30 1 0 3.710472 5.129598 1.496025 31 1 0 1.312989 4.482395 1.621292 32 1 0 0.684105 2.112509 1.957640 33 1 0 1.119390 -1.591060 2.684166 34 1 0 -0.506425 -1.392346 1.106191 35 1 0 -0.499828 -0.481630 -0.889699 36 6 0 0.933050 1.087332 -0.911845 37 6 0 2.268125 1.410204 -1.184067 38 6 0 2.596674 2.640250 -1.756354 39 6 0 1.606041 3.572235 -2.064397 40 6 0 0.270794 3.261296 -1.802826 41 6 0 -0.058935 2.026686 -1.246330 42 1 0 -1.103811 1.783734 -1.065651 43 1 0 -0.516853 3.969814 -2.046586 44 1 0 1.869556 4.526663 -2.512889 45 1 0 3.640016 2.864371 -1.960541 46 1 0 3.066510 0.710581 -0.967989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424235 0.000000 3 C 2.590027 1.416935 0.000000 4 C 3.325984 2.558248 1.375407 0.000000 5 C 2.753570 3.095516 3.233007 3.463479 0.000000 6 C 1.859457 2.498371 3.184807 3.797564 1.266893 7 C 2.692239 3.361289 4.306003 5.151008 2.510037 8 O 2.872397 3.437737 4.605760 5.655096 3.572509 9 O 3.905411 4.584708 5.346346 6.041789 2.857850 10 C 5.010156 5.667318 6.541710 7.362315 4.281470 11 H 5.870104 6.543095 7.303804 8.012028 4.730697 12 H 5.267700 5.687334 6.536392 7.490783 4.670073 13 H 5.066670 5.893465 6.935597 7.785274 4.836108 14 C 3.881512 3.997722 3.642174 3.386982 1.413451 15 O 4.475025 4.761816 4.365947 3.779110 2.344086 16 O 4.702702 4.457259 3.847192 3.675669 2.299987 17 C 5.976516 5.684037 4.859025 4.367695 3.607858 18 H 6.633322 6.181566 5.301410 4.948179 4.315101 19 H 6.484710 6.400241 5.705949 5.175646 3.930634 20 H 6.050898 5.681613 4.683153 3.918104 4.003137 21 H 4.285448 3.431493 2.081531 1.090779 3.868492 22 C 3.678592 3.341028 2.575690 1.453780 4.105983 23 C 3.688716 3.500368 3.152605 2.501421 4.937316 24 C 4.759141 4.801754 4.534276 3.769772 5.972471 25 C 5.628561 5.736564 5.296118 4.261200 6.290789 26 C 5.629281 5.650690 4.985859 3.753899 5.672867 27 C 4.772277 4.603428 3.774213 2.473781 4.584492 28 H 5.193023 4.962729 3.996460 2.677650 4.410679 29 H 6.550281 6.616736 5.905155 4.620997 6.276638 30 H 6.553853 6.749797 6.369044 5.347479 7.254040 31 H 5.184413 5.293938 5.218464 4.643925 6.757368 32 H 3.302299 2.977186 2.888038 2.719176 5.066386 33 H 3.411614 2.095301 1.091254 2.074527 3.707503 34 H 2.090940 1.089318 2.098937 3.429736 3.683119 35 H 1.088980 2.048919 3.420657 4.335267 3.445488 36 C 1.512522 2.664403 3.475854 3.693647 3.331804 37 C 2.602593 3.592826 3.996972 3.767357 3.205524 38 C 3.859927 4.874453 5.246297 4.848029 4.498599 39 C 4.326876 5.388259 5.949521 5.693447 5.586119 40 C 3.773886 4.823849 5.618896 5.650086 5.662729 41 C 2.464192 3.522970 4.478061 4.760247 4.694917 42 H 2.614652 3.497934 4.630912 5.164587 5.193536 43 H 4.614593 5.607345 6.465822 6.559831 6.686000 44 H 5.413239 6.460955 6.974282 6.626166 6.570311 45 H 4.741503 5.685856 5.880063 5.289437 4.856967 46 H 2.874387 3.655329 3.795491 3.424567 2.478081 6 7 8 9 10 6 C 0.000000 7 C 1.489811 0.000000 8 O 2.408025 1.216016 0.000000 9 O 2.339585 1.346130 2.257694 0.000000 10 C 3.667086 2.348012 2.640020 1.437620 0.000000 11 H 4.357831 3.227634 3.700034 2.019574 1.090210 12 H 4.021782 2.655193 2.645248 2.090242 1.093312 13 H 4.028772 2.644701 2.624789 2.090246 1.093249 14 C 2.669358 3.886873 4.968231 4.005899 5.403444 15 O 3.496824 4.761718 5.864872 4.817638 6.219380 16 O 3.447577 4.461993 5.467223 4.505818 5.776891 17 C 4.817858 5.864236 6.894017 5.802767 7.041702 18 H 5.440358 6.343151 7.304428 6.244044 7.368478 19 H 5.185332 6.166198 7.284553 5.905698 7.112680 20 H 5.186686 6.402368 7.388018 6.511342 7.823936 21 H 4.439323 5.772616 6.353797 6.527704 7.849839 22 C 4.419675 5.841830 6.368962 6.723095 8.085761 23 C 4.930291 6.220321 6.544859 7.247421 8.530655 24 C 5.999391 7.281519 7.627118 8.250629 9.536876 25 C 6.558726 7.932237 8.449039 8.743206 10.095167 26 C 6.194288 7.649715 8.324030 8.324771 9.733446 27 C 5.180741 6.663049 7.359678 7.348285 8.766556 28 H 5.235153 6.718985 7.530289 7.253164 8.685099 29 H 6.929167 8.390036 9.151055 8.943176 10.364659 30 H 7.507453 8.850192 9.358084 9.633618 10.969411 31 H 6.622141 7.790985 8.003369 8.825944 10.040421 32 H 4.815804 5.948209 6.078797 7.101721 8.289009 33 H 3.715036 4.640393 4.871591 5.612603 6.709766 34 H 2.921134 3.335469 3.097741 4.597482 5.469693 35 H 2.286270 2.465805 2.213978 3.760983 4.610747 36 C 2.738598 3.681455 3.999682 4.678592 5.827372 37 C 3.103862 4.258351 4.886911 4.955952 6.228526 38 C 4.435155 5.470576 6.054493 6.066438 7.265502 39 C 5.270619 6.115903 6.469400 6.828978 7.890814 40 C 5.066622 5.731645 5.830835 6.632598 7.580288 41 C 3.944504 4.576771 4.594680 5.622124 6.579422 42 H 4.260087 4.645890 4.378093 5.805175 6.606870 43 H 6.003608 6.532043 6.480579 7.458744 8.292355 44 H 6.310252 7.128471 7.486441 7.769964 8.795915 45 H 5.034835 6.122360 6.840421 6.545049 7.776788 46 H 2.786991 4.100216 4.940349 4.622313 5.993697 11 12 13 14 15 11 H 0.000000 12 H 1.795724 0.000000 13 H 1.795715 1.780465 0.000000 14 C 5.659891 5.795002 6.056392 0.000000 15 O 6.389122 6.750360 6.783584 1.228189 0.000000 16 O 5.982155 5.960306 6.590514 1.365361 2.283418 17 C 7.117065 7.248057 7.887322 2.356315 2.653443 18 H 7.417476 7.435733 8.292100 3.241054 3.715142 19 H 7.041254 7.440215 7.952620 2.625928 2.584961 20 H 7.981060 8.049797 8.599595 2.696745 2.711448 21 H 8.417741 7.925890 8.390814 3.454088 3.842633 22 C 8.714150 8.366559 8.386411 3.950045 3.914000 23 C 9.256091 8.822775 8.664512 5.071384 5.032369 24 C 10.222800 9.926005 9.593681 6.008729 5.722329 25 C 10.666549 10.564342 10.216818 6.042587 5.498717 26 C 10.211181 10.199098 9.991948 5.149139 4.505948 27 C 9.260435 9.143674 9.121462 4.027473 3.602863 28 H 9.083707 9.048165 9.155188 3.554752 3.073713 29 H 10.753353 10.878897 10.658679 5.568552 4.747249 30 H 11.519699 11.488130 11.038253 6.989955 6.345686 31 H 10.779193 10.425360 9.993211 6.936715 6.687070 32 H 9.107547 8.491821 8.364147 5.449793 5.619399 33 H 7.458916 6.540828 7.206647 4.039408 4.917607 34 H 6.419047 5.297857 5.688221 4.695207 5.602383 35 H 5.572121 4.812201 4.491543 4.727241 5.382986 36 C 6.576634 6.302223 5.752255 4.202404 4.382652 37 C 6.791762 6.844705 6.251560 3.686777 3.492312 38 C 7.760416 7.978512 7.171935 4.811860 4.334172 39 C 8.470990 8.585736 7.622519 6.076776 5.696972 40 C 8.301419 8.163624 7.219024 6.406376 6.283892 41 C 7.390278 7.047747 6.290013 5.606977 5.732130 42 H 7.515518 6.949068 6.242499 6.240160 6.528948 43 H 9.045344 8.852205 7.824276 7.477394 7.370976 44 H 9.323236 9.540250 8.481810 6.968723 6.462793 45 H 8.146406 8.549339 7.750759 4.895634 4.165436 46 H 6.450988 6.604860 6.195115 2.687833 2.409366 16 17 18 19 20 16 O 0.000000 17 C 1.432020 0.000000 18 H 2.017790 1.091070 0.000000 19 H 2.090927 1.093386 1.795077 0.000000 20 H 2.092209 1.095217 1.792314 1.777755 0.000000 21 H 3.386102 3.794453 4.248461 4.702285 3.223450 22 C 4.567846 5.094157 5.849982 5.716156 4.484779 23 C 5.810757 6.456287 7.214828 7.048750 5.887323 24 C 6.859131 7.368897 8.203369 7.841982 6.713802 25 C 6.903443 7.171225 8.063522 7.517224 6.415402 26 C 5.909512 5.987743 6.884108 6.296556 5.170816 27 C 4.657516 4.822087 5.669235 5.280555 4.037757 28 H 3.998396 3.917429 4.758073 4.355445 3.049711 29 H 6.290078 6.146899 7.055515 6.319297 5.278616 30 H 7.891333 8.095108 9.009936 8.365802 7.317183 31 H 7.821146 8.403852 9.230643 8.879182 7.777780 32 H 6.128563 6.939705 7.618699 7.604708 6.474429 33 H 3.874355 4.839118 5.056853 5.794892 4.739078 34 H 4.963526 6.249371 6.601937 7.007475 6.357062 35 H 5.496417 6.840555 7.437300 7.323824 7.011707 36 C 5.302290 6.404857 7.232110 6.761198 6.338336 37 C 4.950964 5.846472 6.798680 6.037745 5.711884 38 C 6.118917 6.850674 7.865687 6.914298 6.623591 39 C 7.360260 8.166524 9.155300 8.279659 7.924495 40 C 7.606919 8.581098 9.488806 8.825962 8.392970 41 C 6.701649 7.802582 8.625310 8.155759 7.695450 42 H 7.219706 8.406076 9.145422 8.839635 8.341521 43 H 8.661294 9.653606 10.548663 9.911567 9.454612 44 H 8.271966 8.988182 10.008318 9.030168 8.702201 45 H 6.208465 6.744889 7.807845 6.670294 6.474417 46 H 3.990129 4.815361 5.796184 4.961436 4.717806 21 22 23 24 25 21 H 0.000000 22 C 2.140327 0.000000 23 C 3.358378 1.409956 0.000000 24 C 4.502025 2.432103 1.390192 0.000000 25 C 4.769162 2.810586 2.416841 1.397809 0.000000 26 C 4.018043 2.434500 2.794567 2.420227 1.397702 27 C 2.664683 1.410439 2.424377 2.791471 2.415441 28 H 2.487204 2.160235 3.408565 3.877892 3.400738 29 H 4.717858 3.416699 3.881051 3.406054 2.158675 30 H 5.830803 3.897291 3.400563 2.157572 1.086712 31 H 5.438954 3.413681 2.146724 1.086128 2.157938 32 H 3.678436 2.157583 1.084939 2.151550 3.401504 33 H 2.284009 3.454640 4.109152 5.490823 6.221653 34 H 4.157344 4.357235 4.464449 5.767773 6.770756 35 H 5.277429 4.719864 4.574125 5.578555 6.537227 36 C 4.714791 3.436175 3.186210 3.890962 4.663592 37 C 4.642833 3.223550 3.265685 3.707110 4.059554 38 C 5.689188 3.966505 3.749740 3.663961 3.781809 39 C 6.634381 4.749569 4.122007 3.804013 4.159128 40 C 6.691231 4.898283 4.058341 3.977932 4.744919 41 C 5.833237 4.324569 3.623220 4.025275 4.975668 42 H 6.248970 4.920046 4.134689 4.650585 5.762051 43 H 7.617253 5.790713 4.793499 4.573847 5.402303 44 H 7.527532 5.564287 4.888734 4.299983 4.455425 45 H 5.987200 4.330658 4.318297 4.074003 3.804023 46 H 4.120526 3.073417 3.570377 4.146777 4.280102 26 27 28 29 30 26 C 0.000000 27 C 1.390966 0.000000 28 H 2.151374 1.086449 0.000000 29 H 1.086494 2.148903 2.475060 0.000000 30 H 2.157513 3.399762 4.297843 2.487432 0.000000 31 H 3.405345 3.877540 4.963976 4.304861 2.486462 32 H 3.879297 3.406355 4.303194 4.965789 4.298234 33 H 5.823658 4.542043 4.595046 6.689711 7.300181 34 H 6.711662 5.637281 5.946117 7.681862 7.776242 35 H 6.647279 5.843903 6.281736 7.577079 7.409736 36 C 4.839907 4.310931 4.906204 5.724450 5.463683 37 C 4.025076 3.643040 4.151899 4.747197 4.805949 38 C 3.988927 4.088673 4.706247 4.561795 4.244451 39 C 4.771705 5.047716 5.823294 5.403090 4.419346 40 C 5.474089 5.549844 6.385341 6.276337 5.119019 41 C 5.506152 5.235553 5.992959 6.417473 5.599733 42 H 6.349650 5.996220 6.757925 7.316493 6.397993 43 H 6.296243 6.473421 7.362915 7.092304 5.636086 44 H 5.174048 5.690971 6.476321 5.662341 4.452404 45 H 3.807311 4.088561 4.573342 4.130183 4.133288 46 H 3.877740 3.274506 3.515011 4.484379 5.100370 31 32 33 34 35 31 H 0.000000 32 H 2.474870 0.000000 33 H 6.168796 3.799176 0.000000 34 H 6.171562 3.798202 2.274372 0.000000 35 H 5.850891 4.029714 4.077403 2.193860 0.000000 36 C 4.252951 3.057271 4.487739 3.506189 2.124917 37 C 4.268569 3.587850 5.028957 4.560449 3.365599 38 C 4.055840 4.210722 6.309087 5.838255 4.481691 39 C 3.807699 4.376933 7.031735 6.257971 4.716824 40 C 3.781777 3.953687 6.663226 5.542818 3.929015 41 C 4.016956 3.290121 5.470406 4.174252 2.571619 42 H 4.510360 3.527750 5.512984 3.893745 2.351091 43 H 4.130906 4.574462 7.482021 6.220359 4.599352 44 H 4.171712 5.217189 8.062176 7.333328 5.773364 45 H 4.567558 4.965365 6.912144 6.687112 5.429617 46 H 4.899571 4.024992 4.735722 4.635772 3.761152 36 37 38 39 40 36 C 0.000000 37 C 1.400277 0.000000 38 C 2.427426 1.395876 0.000000 39 C 2.820645 2.426461 1.394575 0.000000 40 C 2.441014 2.792622 2.407815 1.395703 0.000000 41 C 1.406521 2.408140 2.772877 2.414560 1.393798 42 H 2.158109 3.394628 3.860606 3.396988 2.148524 43 H 3.420315 3.879645 3.397944 2.159876 1.087108 44 H 3.907606 3.411297 2.158611 1.086977 2.159024 45 H 3.403719 2.144668 1.086502 2.156133 3.396186 46 H 2.167197 1.083319 2.136794 3.394723 3.875452 41 42 43 44 45 41 C 0.000000 42 H 1.087858 0.000000 43 H 2.150778 2.466921 0.000000 44 H 3.401932 4.296402 2.494487 0.000000 45 H 3.859282 4.946969 4.302205 2.490549 0.000000 46 H 3.402648 4.307292 4.962505 4.287412 2.439853 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.701805 1.279314 1.023467 2 6 0 -0.594464 0.457728 2.181879 3 6 0 -0.035740 -0.830799 2.369580 4 6 0 0.945500 -1.528602 1.704763 5 6 0 -1.736203 -0.851973 -0.380022 6 6 0 -1.984980 0.288155 0.113167 7 6 0 -3.262014 1.047441 0.223645 8 8 0 -3.506618 1.897789 1.057773 9 8 0 -4.142204 0.653322 -0.715505 10 6 0 -5.417804 1.314611 -0.667619 11 1 0 -5.991250 0.890724 -1.492262 12 1 0 -5.915389 1.122702 0.286798 13 1 0 -5.297276 2.393559 -0.796215 14 6 0 -1.223390 -2.087708 -0.835900 15 8 0 -0.416190 -2.219265 -1.752180 16 8 0 -1.775989 -3.141691 -0.166597 17 6 0 -1.346719 -4.430776 -0.619001 18 1 0 -1.935879 -5.149608 -0.047507 19 1 0 -1.528343 -4.551929 -1.690368 20 1 0 -0.279071 -4.580213 -0.425880 21 1 0 0.902418 -2.610619 1.835847 22 6 0 2.127428 -1.071539 0.992291 23 6 0 2.787110 0.124711 1.341262 24 6 0 3.980231 0.480782 0.722950 25 6 0 4.532660 -0.340101 -0.264392 26 6 0 3.890898 -1.528981 -0.622550 27 6 0 2.709605 -1.900563 0.010901 28 1 0 2.208296 -2.822503 -0.270327 29 1 0 4.316944 -2.169541 -1.389776 30 1 0 5.465012 -0.058727 -0.746564 31 1 0 4.481164 1.400877 1.009594 32 1 0 2.367590 0.751327 2.121292 33 1 0 -0.588100 -1.426635 3.098081 34 1 0 -1.343060 0.712276 2.931159 35 1 0 -1.316541 2.143984 1.269073 36 6 0 0.354155 1.709924 0.029863 37 6 0 0.787905 0.991559 -1.091114 38 6 0 1.727366 1.541724 -1.964728 39 6 0 2.255191 2.812536 -1.738284 40 6 0 1.827896 3.541488 -0.627413 41 6 0 0.877842 2.998920 0.236120 42 1 0 0.534265 3.582450 1.087521 43 1 0 2.218841 4.538445 -0.440215 44 1 0 2.984003 3.235437 -2.424948 45 1 0 2.044404 0.964585 -2.828952 46 1 0 0.395980 0.005067 -1.307470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2760234 0.1781510 0.1356055 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.4701849196 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.26D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000117 0.000094 -0.000064 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. SCF Done: E(RB3LYP) = -1151.12358041 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.000010889 0.000014498 0.000034656 2 6 -0.000052010 0.000017161 -0.000034172 3 6 0.000008219 0.000031502 0.000048392 4 6 -0.000039047 -0.000048059 -0.000003924 5 6 -0.000011791 0.000027275 -0.000051839 6 6 0.000049332 0.000002019 0.000038605 7 6 -0.000003711 -0.000018704 0.000034635 8 8 -0.000004598 -0.000006420 -0.000001484 9 8 0.000002616 0.000005266 -0.000013098 10 6 0.000001118 -0.000005070 -0.000000332 11 1 0.000001491 -0.000000743 -0.000000506 12 1 -0.000000267 0.000002048 -0.000001559 13 1 0.000002581 0.000000782 -0.000002154 14 6 0.000045503 -0.000007821 0.000021829 15 8 -0.000025004 -0.000027467 0.000002874 16 8 -0.000014084 0.000007853 -0.000020451 17 6 0.000005967 0.000007885 0.000007102 18 1 -0.000004082 0.000001209 -0.000001304 19 1 -0.000001132 -0.000003581 -0.000003560 20 1 -0.000001414 0.000000380 -0.000005243 21 1 -0.000001267 0.000010180 0.000007700 22 6 0.000031536 0.000004310 -0.000034542 23 6 0.000005804 0.000001029 0.000013575 24 6 0.000000246 0.000001607 -0.000000553 25 6 -0.000000915 0.000000907 0.000003397 26 6 0.000000231 0.000003450 0.000000110 27 6 -0.000008815 -0.000001643 0.000008766 28 1 0.000000627 0.000000470 -0.000000976 29 1 -0.000000493 -0.000000485 0.000000716 30 1 -0.000000994 0.000000019 0.000000346 31 1 -0.000001849 0.000001011 0.000001609 32 1 -0.000004668 0.000000070 -0.000000445 33 1 0.000012405 -0.000013163 -0.000015841 34 1 0.000012311 -0.000012233 -0.000003374 35 1 0.000013528 0.000006491 -0.000022538 36 6 0.000013180 -0.000019204 -0.000036077 37 6 -0.000008038 -0.000001336 -0.000000638 38 6 -0.000001003 0.000001753 0.000000649 39 6 -0.000000359 0.000000877 0.000002101 40 6 0.000002004 0.000000397 0.000001083 41 6 -0.000002863 0.000008545 0.000018121 42 1 0.000003025 0.000001727 0.000000712 43 1 -0.000000146 0.000000258 0.000000421 44 1 -0.000000219 0.000000085 0.000000004 45 1 -0.000000821 0.000000635 0.000001610 46 1 -0.000011248 0.000004230 0.000005598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052010 RMS 0.000015740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044331 RMS 0.000008954 Search for a saddle point. Step number 81 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 54 68 69 70 71 72 73 74 76 77 78 79 80 81 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.02037 0.00023 0.00209 0.00318 0.00531 Eigenvalues --- 0.00694 0.01152 0.01225 0.01489 0.01528 Eigenvalues --- 0.01691 0.01758 0.01900 0.01938 0.02014 Eigenvalues --- 0.02097 0.02118 0.02134 0.02136 0.02144 Eigenvalues --- 0.02152 0.02152 0.02155 0.02158 0.02167 Eigenvalues --- 0.02177 0.02239 0.02244 0.02299 0.02333 Eigenvalues --- 0.02402 0.02549 0.02767 0.03399 0.03842 Eigenvalues --- 0.04767 0.05095 0.05656 0.06383 0.06744 Eigenvalues --- 0.07261 0.07910 0.08137 0.09317 0.10167 Eigenvalues --- 0.10195 0.10635 0.10644 0.13678 0.15605 Eigenvalues --- 0.15965 0.15994 0.15994 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16014 0.16027 0.16029 0.16043 0.16063 Eigenvalues --- 0.16114 0.16331 0.18096 0.20186 0.21108 Eigenvalues --- 0.22001 0.22011 0.22036 0.22044 0.23549 Eigenvalues --- 0.23862 0.24711 0.24930 0.25135 0.25196 Eigenvalues --- 0.25671 0.27092 0.28430 0.29466 0.31557 Eigenvalues --- 0.31979 0.32653 0.34396 0.34431 0.34443 Eigenvalues --- 0.34453 0.34466 0.34471 0.34756 0.34762 Eigenvalues --- 0.34778 0.34786 0.34890 0.35149 0.35154 Eigenvalues --- 0.35175 0.35179 0.35183 0.35188 0.35200 Eigenvalues --- 0.35298 0.35479 0.36115 0.36202 0.37711 Eigenvalues --- 0.39512 0.40319 0.41011 0.41636 0.41751 Eigenvalues --- 0.42042 0.42219 0.45087 0.45341 0.45704 Eigenvalues --- 0.45932 0.46393 0.46414 0.46470 0.46725 Eigenvalues --- 0.47421 0.54907 0.55341 0.61944 0.65043 Eigenvalues --- 0.96877 0.97788 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D13 D14 1 -0.72223 -0.30317 -0.22524 0.21170 0.19848 D6 A24 D25 D28 A23 1 -0.18594 -0.18305 0.13750 0.12653 0.10426 RFO step: Lambda0=8.677055205D-09 Lambda=-2.84419691D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00217649 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000276 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 2.69141 -0.00001 0.00000 0.00019 0.00019 2.69160 R2 3.51386 0.00002 0.00000 -0.00177 -0.00177 3.51210 R3 2.05787 -0.00000 0.00000 0.00001 0.00001 2.05789 R4 2.85825 -0.00000 0.00000 0.00003 0.00003 2.85828 R5 2.67762 0.00003 0.00000 0.00013 0.00013 2.67775 R6 2.05851 -0.00000 0.00000 -0.00001 -0.00001 2.05850 R7 2.59914 -0.00001 0.00000 -0.00012 -0.00012 2.59902 R8 2.06217 -0.00000 0.00000 0.00000 0.00000 2.06217 R9 6.54503 0.00000 0.00000 0.00306 0.00306 6.54808 R10 2.06127 -0.00000 0.00000 0.00000 0.00000 2.06128 R11 2.74725 0.00002 0.00000 0.00008 0.00008 2.74733 R12 2.39408 -0.00004 0.00000 0.00007 0.00007 2.39415 R13 2.67103 0.00000 0.00000 -0.00005 -0.00005 2.67098 R14 2.81533 0.00001 0.00000 0.00008 0.00008 2.81541 R15 2.29794 0.00001 0.00000 0.00002 0.00002 2.29796 R16 2.54382 0.00001 0.00000 -0.00001 -0.00001 2.54381 R17 2.71671 0.00000 0.00000 0.00000 0.00000 2.71671 R18 2.06020 0.00000 0.00000 0.00000 0.00000 2.06020 R19 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06606 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.32094 -0.00004 0.00000 -0.00005 -0.00005 2.32089 R22 2.58016 -0.00003 0.00000 -0.00003 -0.00003 2.58013 R23 2.70613 -0.00000 0.00000 -0.00002 -0.00002 2.70610 R24 2.06182 -0.00000 0.00000 -0.00001 -0.00001 2.06182 R25 2.06620 0.00000 0.00000 0.00000 0.00000 2.06620 R26 2.06966 -0.00000 0.00000 0.00000 0.00000 2.06966 R27 2.66443 0.00000 0.00000 -0.00001 -0.00001 2.66442 R28 2.66534 -0.00000 0.00000 -0.00002 -0.00002 2.66533 R29 2.62708 0.00000 0.00000 0.00001 0.00001 2.62709 R30 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R31 2.64148 -0.00000 0.00000 0.00000 0.00000 2.64148 R32 2.05248 0.00000 0.00000 0.00000 0.00000 2.05249 R33 2.64127 0.00000 0.00000 -0.00001 -0.00001 2.64127 R34 2.05359 0.00000 0.00000 -0.00000 -0.00000 2.05359 R35 2.62854 0.00000 0.00000 0.00001 0.00001 2.62856 R36 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05318 R37 2.05309 0.00000 0.00000 0.00001 0.00001 2.05311 R38 2.64614 -0.00002 0.00000 -0.00004 -0.00004 2.64610 R39 2.65794 0.00000 0.00000 -0.00001 -0.00001 2.65793 R40 2.63782 0.00000 0.00000 -0.00001 -0.00001 2.63782 R41 2.04718 -0.00001 0.00000 0.00001 0.00001 2.04718 R42 2.63536 -0.00000 0.00000 0.00001 0.00001 2.63538 R43 2.05319 -0.00000 0.00000 -0.00000 -0.00000 2.05319 R44 2.63750 -0.00000 0.00000 -0.00001 -0.00001 2.63749 R45 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 R46 2.63390 -0.00000 0.00000 0.00001 0.00001 2.63390 R47 2.05434 0.00000 0.00000 0.00000 0.00000 2.05434 R48 2.05575 -0.00000 0.00000 -0.00000 -0.00000 2.05575 A1 1.71399 -0.00002 0.00000 -0.00019 -0.00019 1.71380 A2 1.89351 0.00000 0.00000 -0.00004 -0.00004 1.89347 A3 2.27303 0.00001 0.00000 -0.00017 -0.00017 2.27285 A4 1.71540 0.00000 0.00000 0.00017 0.00017 1.71557 A5 1.88803 0.00001 0.00000 0.00053 0.00053 1.88856 A6 1.89253 -0.00001 0.00000 -0.00014 -0.00014 1.89239 A7 2.29434 -0.00001 0.00000 0.00002 0.00002 2.29436 A8 1.95290 0.00001 0.00000 0.00001 0.00001 1.95290 A9 1.97400 -0.00000 0.00000 0.00000 0.00000 1.97400 A10 2.31672 0.00001 0.00000 0.00019 0.00019 2.31691 A11 1.96641 -0.00000 0.00000 -0.00007 -0.00007 1.96633 A12 1.98972 -0.00001 0.00000 -0.00008 -0.00008 1.98965 A13 1.20194 0.00000 0.00000 -0.00049 -0.00049 1.20145 A14 2.00094 0.00000 0.00000 -0.00003 -0.00003 2.00091 A15 2.28815 0.00001 0.00000 0.00003 0.00003 2.28818 A16 1.80858 -0.00000 0.00000 0.00077 0.00077 1.80935 A17 1.84738 0.00000 0.00000 -0.00012 -0.00012 1.84726 A18 1.98545 -0.00001 0.00000 -0.00001 -0.00001 1.98544 A19 1.66446 -0.00002 0.00000 -0.00088 -0.00088 1.66358 A20 1.31029 0.00004 0.00000 0.00028 0.00028 1.31057 A21 2.96018 0.00003 0.00000 -0.00025 -0.00025 2.95993 A22 2.13503 0.00004 0.00000 0.00022 0.00022 2.13525 A23 1.85830 0.00000 0.00000 0.00030 0.00030 1.85860 A24 2.28610 -0.00004 0.00000 -0.00055 -0.00055 2.28555 A25 2.18914 0.00001 0.00000 -0.00012 -0.00012 2.18902 A26 1.93856 -0.00001 0.00000 0.00011 0.00011 1.93867 A27 2.15529 -0.00000 0.00000 0.00001 0.00001 2.15530 A28 2.00674 0.00001 0.00000 0.00003 0.00003 2.00677 A29 1.83659 0.00000 0.00000 0.00000 0.00000 1.83659 A30 1.93068 0.00000 0.00000 -0.00000 -0.00000 1.93067 A31 1.93075 -0.00000 0.00000 -0.00001 -0.00001 1.93074 A32 1.93123 0.00000 0.00000 0.00001 0.00001 1.93123 A33 1.93130 -0.00000 0.00000 -0.00000 -0.00000 1.93130 A34 1.90296 0.00000 0.00000 0.00001 0.00001 1.90297 A35 2.18061 0.00000 0.00000 0.00013 0.00013 2.18074 A36 1.94974 -0.00001 0.00000 -0.00017 -0.00017 1.94957 A37 2.15199 0.00001 0.00000 0.00004 0.00004 2.15203 A38 2.00282 -0.00002 0.00000 -0.00013 -0.00013 2.00268 A39 1.83975 -0.00000 0.00000 -0.00004 -0.00004 1.83971 A40 1.93854 -0.00000 0.00000 -0.00003 -0.00003 1.93850 A41 1.93836 -0.00000 0.00000 -0.00003 -0.00003 1.93832 A42 1.92895 0.00000 0.00000 0.00004 0.00004 1.92898 A43 1.92211 0.00000 0.00000 0.00004 0.00004 1.92215 A44 1.89609 0.00000 0.00000 0.00003 0.00003 1.89613 A45 2.12449 -0.00000 0.00000 0.00006 0.00006 2.12455 A46 2.08493 0.00001 0.00000 -0.00004 -0.00004 2.08489 A47 2.06892 -0.00000 0.00000 -0.00001 -0.00001 2.06892 A48 2.10456 0.00000 0.00000 -0.00000 -0.00000 2.10456 A49 2.07951 0.00000 0.00000 0.00001 0.00001 2.07951 A50 2.09867 -0.00000 0.00000 -0.00001 -0.00001 2.09867 A51 2.09778 -0.00000 0.00000 0.00001 0.00001 2.09779 A52 2.08912 0.00000 0.00000 0.00000 0.00000 2.08912 A53 2.09628 0.00000 0.00000 -0.00001 -0.00001 2.09627 A54 2.09331 -0.00000 0.00000 -0.00001 -0.00001 2.09331 A55 2.09489 0.00000 0.00000 -0.00000 -0.00000 2.09488 A56 2.09495 0.00000 0.00000 0.00001 0.00001 2.09495 A57 2.09494 0.00000 0.00000 -0.00001 -0.00001 2.09493 A58 2.09715 -0.00000 0.00000 0.00001 0.00001 2.09716 A59 2.09106 -0.00000 0.00000 0.00000 0.00000 2.09106 A60 2.10644 0.00000 0.00000 0.00002 0.00002 2.10646 A61 2.08108 0.00000 0.00000 0.00000 0.00000 2.08109 A62 2.09517 -0.00000 0.00000 -0.00001 -0.00001 2.09516 A63 2.20942 0.00000 0.00000 -0.00007 -0.00007 2.20935 A64 2.00922 -0.00000 0.00000 0.00005 0.00005 2.00928 A65 2.06259 -0.00000 0.00000 0.00002 0.00002 2.06261 A66 2.10284 0.00000 0.00000 -0.00000 -0.00000 2.10284 A67 2.11178 -0.00001 0.00000 -0.00000 -0.00000 2.11178 A68 2.06849 0.00001 0.00000 0.00000 0.00000 2.06850 A69 2.10862 -0.00000 0.00000 -0.00001 -0.00001 2.10861 A70 2.07698 0.00000 0.00000 -0.00000 -0.00000 2.07697 A71 2.09759 -0.00000 0.00000 0.00001 0.00001 2.09760 A72 2.08208 -0.00000 0.00000 0.00000 0.00000 2.08208 A73 2.10102 0.00000 0.00000 0.00000 0.00000 2.10103 A74 2.10003 0.00000 0.00000 -0.00000 -0.00000 2.10003 A75 2.09265 -0.00000 0.00000 -0.00001 -0.00001 2.09264 A76 2.10126 0.00000 0.00000 0.00001 0.00001 2.10126 A77 2.08913 0.00000 0.00000 -0.00000 -0.00000 2.08913 A78 2.11728 0.00000 0.00000 -0.00001 -0.00001 2.11727 A79 2.08146 0.00000 0.00000 0.00002 0.00002 2.08148 A80 2.08445 -0.00000 0.00000 -0.00001 -0.00001 2.08443 D1 1.23813 -0.00001 0.00000 0.00051 0.00051 1.23864 D2 -1.49871 0.00000 0.00000 0.00042 0.00042 -1.49829 D3 3.01204 -0.00001 0.00000 0.00061 0.00061 3.01266 D4 0.27521 0.00000 0.00000 0.00052 0.00052 0.27573 D5 -0.89697 -0.00001 0.00000 0.00004 0.00004 -0.89692 D6 2.64938 -0.00000 0.00000 -0.00005 -0.00005 2.64933 D7 -1.21208 -0.00001 0.00000 -0.00193 -0.00193 -1.21401 D8 1.84589 -0.00002 0.00000 -0.00221 -0.00221 1.84368 D9 -3.13489 -0.00001 0.00000 -0.00189 -0.00189 -3.13678 D10 -0.07692 -0.00002 0.00000 -0.00216 -0.00216 -0.07909 D11 1.18322 -0.00000 0.00000 -0.00196 -0.00196 1.18126 D12 -2.04200 -0.00001 0.00000 -0.00223 -0.00223 -2.04423 D13 1.48391 -0.00000 0.00000 -0.00022 -0.00022 1.48369 D14 -1.72640 0.00001 0.00000 -0.00016 -0.00016 -1.72656 D15 -0.58132 0.00000 0.00000 -0.00039 -0.00039 -0.58171 D16 2.49155 0.00001 0.00000 -0.00033 -0.00033 2.49122 D17 -2.42479 0.00000 0.00000 -0.00075 -0.00075 -2.42554 D18 0.64808 0.00001 0.00000 -0.00069 -0.00069 0.64739 D19 0.44851 -0.00001 0.00000 0.00059 0.00059 0.44910 D20 -2.52612 0.00000 0.00000 0.00029 0.00029 -2.52583 D21 -3.10160 -0.00002 0.00000 0.00069 0.00069 -3.10091 D22 0.20695 -0.00001 0.00000 0.00039 0.00039 0.20734 D23 -1.08804 -0.00000 0.00000 0.00004 0.00004 -1.08800 D24 -2.75950 -0.00000 0.00000 -0.00065 -0.00065 -2.76016 D25 0.53407 0.00000 0.00000 -0.00055 -0.00055 0.53352 D26 1.88489 -0.00002 0.00000 0.00034 0.00034 1.88523 D27 0.21343 -0.00002 0.00000 -0.00035 -0.00035 0.21308 D28 -2.77618 -0.00001 0.00000 -0.00025 -0.00025 -2.77643 D29 0.62864 -0.00000 0.00000 -0.00088 -0.00088 0.62776 D30 -2.58539 0.00001 0.00000 -0.00010 -0.00010 -2.58549 D31 2.57450 -0.00000 0.00000 -0.00121 -0.00121 2.57329 D32 -0.63954 0.00001 0.00000 -0.00043 -0.00043 -0.63996 D33 -1.61461 -0.00002 0.00000 -0.00092 -0.00092 -1.61553 D34 1.45453 -0.00001 0.00000 -0.00013 -0.00013 1.45440 D35 0.50173 0.00000 0.00000 0.00023 0.00023 0.50196 D36 -2.74700 -0.00000 0.00000 0.00035 0.00035 -2.74665 D37 1.82012 0.00001 0.00000 -0.00052 -0.00052 1.81960 D38 -1.42861 0.00000 0.00000 -0.00039 -0.00039 -1.42900 D39 -2.48894 0.00001 0.00000 0.00033 0.00033 -2.48862 D40 0.54551 -0.00000 0.00000 0.00045 0.00045 0.54597 D41 0.40002 0.00001 0.00000 0.00171 0.00171 0.40173 D42 -2.63527 0.00001 0.00000 0.00200 0.00200 -2.63326 D43 0.00193 0.00000 0.00000 0.00680 0.00680 0.00873 D44 -3.03336 0.00001 0.00000 0.00709 0.00709 -3.02627 D45 -1.65521 -0.00001 0.00000 -0.00086 -0.00086 -1.65606 D46 1.52933 -0.00000 0.00000 -0.00076 -0.00076 1.52857 D47 -1.24430 -0.00000 0.00000 -0.00613 -0.00613 -1.25043 D48 1.94023 0.00000 0.00000 -0.00603 -0.00603 1.93420 D49 -0.34964 -0.00000 0.00000 0.00061 0.00061 -0.34902 D50 2.81273 -0.00000 0.00000 0.00060 0.00060 2.81333 D51 2.69832 -0.00001 0.00000 0.00036 0.00036 2.69869 D52 -0.42249 -0.00001 0.00000 0.00035 0.00035 -0.42215 D53 3.11995 -0.00000 0.00000 0.00001 0.00001 3.11996 D54 -0.00134 -0.00000 0.00000 -0.00000 -0.00000 -0.00134 D55 3.12881 0.00000 0.00000 0.00008 0.00008 3.12889 D56 -1.06809 0.00000 0.00000 0.00008 0.00008 -1.06800 D57 1.04241 0.00000 0.00000 0.00008 0.00008 1.04249 D58 3.09446 -0.00001 0.00000 -0.00007 -0.00007 3.09439 D59 -0.00502 -0.00000 0.00000 0.00003 0.00003 -0.00499 D60 -3.06098 -0.00000 0.00000 0.00030 0.00030 -3.06068 D61 -0.97135 -0.00001 0.00000 0.00030 0.00030 -0.97105 D62 1.14086 -0.00001 0.00000 0.00030 0.00030 1.14116 D63 3.04310 -0.00001 0.00000 0.00017 0.00017 3.04327 D64 -0.06648 -0.00000 0.00000 0.00010 0.00010 -0.06638 D65 0.00769 0.00000 0.00000 0.00004 0.00004 0.00774 D66 -3.10189 0.00000 0.00000 -0.00002 -0.00002 -3.10191 D67 -3.06590 0.00001 0.00000 -0.00013 -0.00013 -3.06603 D68 0.10915 0.00001 0.00000 -0.00026 -0.00026 0.10889 D69 -0.02803 -0.00000 0.00000 -0.00000 -0.00000 -0.02803 D70 -3.13617 -0.00000 0.00000 -0.00013 -0.00013 -3.13630 D71 0.01149 -0.00000 0.00000 -0.00006 -0.00006 0.01143 D72 -3.13144 0.00000 0.00000 0.00001 0.00001 -3.13143 D73 3.12072 -0.00000 0.00000 0.00000 0.00000 3.12072 D74 -0.02221 -0.00000 0.00000 0.00007 0.00007 -0.02214 D75 -0.01074 -0.00000 0.00000 0.00003 0.00003 -0.01070 D76 3.14068 -0.00000 0.00000 -0.00004 -0.00004 3.14065 D77 3.13220 -0.00000 0.00000 -0.00004 -0.00004 3.13216 D78 0.00043 -0.00000 0.00000 -0.00011 -0.00011 0.00033 D79 -0.00951 -0.00000 0.00000 0.00001 0.00001 -0.00950 D80 3.14121 0.00000 0.00000 -0.00005 -0.00005 3.14117 D81 3.12226 -0.00000 0.00000 0.00008 0.00008 3.12233 D82 -0.01021 0.00000 0.00000 0.00002 0.00002 -0.01019 D83 0.02912 0.00000 0.00000 -0.00002 -0.00002 0.02910 D84 3.13699 0.00000 0.00000 0.00011 0.00011 3.13710 D85 -3.12157 0.00000 0.00000 0.00003 0.00003 -3.12154 D86 -0.01370 0.00000 0.00000 0.00016 0.00016 -0.01354 D87 3.08488 0.00001 0.00000 0.00007 0.00007 3.08495 D88 -0.04377 0.00000 0.00000 0.00010 0.00010 -0.04368 D89 0.01388 -0.00000 0.00000 0.00000 0.00000 0.01388 D90 -3.11478 -0.00001 0.00000 0.00004 0.00004 -3.11474 D91 -3.10672 -0.00001 0.00000 -0.00006 -0.00006 -3.10678 D92 0.03589 -0.00001 0.00000 -0.00001 -0.00001 0.03588 D93 -0.02771 0.00000 0.00000 -0.00001 -0.00001 -0.02772 D94 3.11489 0.00000 0.00000 0.00004 0.00004 3.11493 D95 0.00340 0.00000 0.00000 -0.00000 -0.00000 0.00340 D96 -3.13791 -0.00000 0.00000 -0.00001 -0.00001 -3.13792 D97 3.13238 0.00000 0.00000 -0.00003 -0.00003 3.13234 D98 -0.00894 0.00000 0.00000 -0.00004 -0.00004 -0.00898 D99 -0.00745 0.00000 0.00000 0.00001 0.00001 -0.00745 D100 -3.13812 -0.00000 0.00000 0.00004 0.00004 -3.13808 D101 3.13386 0.00000 0.00000 0.00001 0.00001 3.13388 D102 0.00319 0.00000 0.00000 0.00005 0.00005 0.00324 D103 -0.00614 -0.00000 0.00000 -0.00001 -0.00001 -0.00615 D104 -3.12904 -0.00000 0.00000 0.00001 0.00001 -3.12903 D105 3.12454 0.00000 0.00000 -0.00004 -0.00004 3.12450 D106 0.00164 -0.00000 0.00000 -0.00002 -0.00002 0.00162 D107 0.02410 -0.00000 0.00000 0.00001 0.00001 0.02411 D108 -3.11851 -0.00000 0.00000 -0.00004 -0.00004 -3.11855 D109 -3.13605 -0.00000 0.00000 -0.00001 -0.00001 -3.13607 D110 0.00452 -0.00000 0.00000 -0.00006 -0.00006 0.00446 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008875 0.001800 NO RMS Displacement 0.002176 0.001200 NO Predicted change in Energy=-1.377288D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417515 -0.223043 -0.363013 2 6 0 0.305027 -0.675626 0.982810 3 6 0 1.247721 -0.719110 2.039852 4 6 0 2.377649 0.015569 2.313858 5 6 0 2.707015 -1.721241 -0.666394 6 6 0 1.495482 -1.590359 -1.013042 7 6 0 0.618680 -2.460426 -1.846022 8 8 0 -0.594798 -2.505887 -1.781793 9 8 0 1.347580 -3.225977 -2.679505 10 6 0 0.584006 -4.121227 -3.505482 11 1 0 1.319631 -4.644892 -4.116375 12 1 0 0.021140 -4.827711 -2.889535 13 1 0 -0.113580 -3.563167 -4.135668 14 6 0 4.015083 -1.660508 -0.134384 15 8 0 4.853191 -0.810422 -0.423029 16 8 0 4.264892 -2.702563 0.711718 17 6 0 5.594654 -2.738699 1.241881 18 1 0 5.651321 -3.662416 1.819775 19 1 0 6.337641 -2.742201 0.439724 20 1 0 5.783424 -1.876340 1.890111 21 1 0 3.089502 -0.475677 2.978496 22 6 0 2.717680 1.395698 2.008528 23 6 0 1.728674 2.392823 1.883760 24 6 0 2.085511 3.724777 1.707074 25 6 0 3.433461 4.088174 1.637475 26 6 0 4.426262 3.111835 1.758602 27 6 0 4.073452 1.781440 1.959549 28 1 0 4.844904 1.021737 2.049548 29 1 0 5.475092 3.390242 1.704646 30 1 0 3.709332 5.130049 1.498428 31 1 0 1.311896 4.482386 1.622078 32 1 0 0.683216 2.112284 1.957294 33 1 0 1.119152 -1.591817 2.682261 34 1 0 -0.506169 -1.392508 1.103803 35 1 0 -0.498982 -0.480699 -0.891729 36 6 0 0.934138 1.087943 -0.912728 37 6 0 2.269368 1.410988 -1.183873 38 6 0 2.598260 2.641301 -1.755380 39 6 0 1.607791 3.573378 -2.063697 40 6 0 0.272383 3.262263 -1.803190 41 6 0 -0.057668 2.027382 -1.247479 42 1 0 -1.102655 1.784323 -1.067601 43 1 0 -0.515134 3.970843 -2.047190 44 1 0 1.871566 4.528005 -2.511614 45 1 0 3.641734 2.865557 -1.958732 46 1 0 3.067630 0.711287 -0.967576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424333 0.000000 3 C 2.590190 1.417004 0.000000 4 C 3.326365 2.558359 1.375344 0.000000 5 C 2.752898 3.095598 3.233817 3.465096 0.000000 6 C 1.858522 2.497467 3.184434 3.798090 1.266928 7 C 2.691777 3.359491 4.304404 5.150643 2.509793 8 O 2.872123 3.435487 4.603523 5.653984 3.572359 9 O 3.904966 4.582985 5.344781 6.041716 2.857431 10 C 5.009857 5.665223 6.539545 7.361722 4.281065 11 H 5.869777 6.541114 7.301786 8.011691 4.730216 12 H 5.267199 5.684668 6.533296 7.489045 4.669736 13 H 5.066697 5.891684 6.933892 7.785240 4.835733 14 C 3.880860 3.997828 3.643052 3.388851 1.413423 15 O 4.474800 4.762389 4.367326 3.781682 2.344119 16 O 4.701635 4.456735 3.847252 3.676517 2.299818 17 C 5.975532 5.683621 4.859149 4.368553 3.607658 18 H 6.632238 6.180961 5.301243 4.948598 4.314874 19 H 6.483705 6.399851 5.706189 5.176794 3.930305 20 H 6.050036 5.681350 4.683397 3.918952 4.003007 21 H 4.285910 3.431624 2.081459 1.090780 3.870781 22 C 3.679034 3.341164 2.575688 1.453823 4.107387 23 C 3.689158 3.500552 3.152746 2.501497 4.938214 24 C 4.759491 4.801898 4.534398 3.769848 5.973167 25 C 5.628897 5.736679 5.296163 4.261261 6.291648 26 C 5.629628 5.650778 4.985816 3.753929 5.674067 27 C 4.772643 4.603501 3.774116 2.473779 4.586011 28 H 5.193429 4.962807 3.996294 2.677607 4.412577 29 H 6.550583 6.616790 5.905066 4.621008 6.277845 30 H 6.554130 6.749890 6.369091 5.347542 7.254741 31 H 5.184744 5.294104 5.218641 4.644011 6.757843 32 H 3.302753 2.977430 2.888299 2.719274 5.067091 33 H 3.411676 2.095314 1.091255 2.074422 3.708307 34 H 2.091026 1.089311 2.098996 3.429771 3.683234 35 H 1.088987 2.048981 3.420815 4.335559 3.445016 36 C 1.512538 2.664399 3.475846 3.693856 3.330959 37 C 2.602542 3.592646 3.996684 3.767365 3.204712 38 C 3.859896 4.874280 5.245961 4.847869 4.497720 39 C 4.326881 5.388176 5.949304 5.693301 5.585136 40 C 3.773928 4.823882 5.618860 5.650066 5.661718 41 C 2.464243 3.523066 4.478148 4.760387 4.693965 42 H 2.614743 3.498157 4.631167 5.164811 5.192642 43 H 4.614647 5.607427 6.465851 6.559811 6.684958 44 H 5.413244 6.460868 6.974041 6.625962 6.569314 45 H 4.741451 5.685618 5.879610 5.289174 4.856187 46 H 2.874297 3.655066 3.795093 3.424603 2.477488 6 7 8 9 10 6 C 0.000000 7 C 1.489851 0.000000 8 O 2.407995 1.216026 0.000000 9 O 2.339705 1.346126 2.257708 0.000000 10 C 3.667198 2.348035 2.640076 1.437622 0.000000 11 H 4.357955 3.227650 3.700088 2.019579 1.090211 12 H 4.021860 2.655185 2.645247 2.090241 1.093311 13 H 4.028877 2.644754 2.624907 2.090239 1.093249 14 C 2.669335 3.886531 4.967859 4.005484 5.402937 15 O 3.497231 4.762196 5.865273 4.818288 6.220039 16 O 3.446944 4.460440 5.465607 4.503894 5.774626 17 C 4.817320 5.862840 6.892468 5.801064 7.039561 18 H 5.439602 6.341161 7.302250 6.241489 7.365226 19 H 5.184956 6.165269 7.283521 5.904603 7.111306 20 H 5.186186 6.401127 7.386537 6.509963 7.822141 21 H 4.440246 5.772362 6.352651 6.527742 7.849173 22 C 4.420428 5.842350 6.368784 6.724188 8.086614 23 C 4.930677 6.220723 6.544629 7.248415 8.531532 24 C 5.999819 7.282364 7.627413 8.252247 9.538607 25 C 6.559477 7.933594 8.449847 8.745514 10.097706 26 C 6.195329 7.651215 8.324917 8.327240 9.736051 27 C 5.181819 6.664177 7.360120 7.350199 8.768367 28 H 5.236518 6.720260 7.530847 7.255224 8.686983 29 H 6.930333 8.391800 9.152222 8.946032 10.367754 30 H 7.508162 8.851711 9.359108 9.636190 10.972369 31 H 6.622370 7.791720 8.003611 8.827442 10.042104 32 H 4.815832 5.948029 6.077960 7.101993 8.289054 33 H 3.714416 4.637920 4.868360 5.609919 6.706151 34 H 2.920066 3.332747 3.094209 4.594715 5.466250 35 H 2.285596 2.465596 2.214223 3.760649 4.610641 36 C 2.738334 3.682591 4.001067 4.679993 5.829272 37 C 3.104217 4.260406 4.889055 4.958634 6.231830 38 C 4.435553 5.473077 6.057215 6.069856 7.269928 39 C 5.270738 6.118212 6.472120 6.832142 7.895177 40 C 5.066384 5.733317 5.833011 6.634850 7.583589 41 C 3.944019 4.577786 4.596143 5.623451 6.581467 42 H 4.259316 4.646163 4.378801 5.805600 6.607845 43 H 6.003250 6.533546 6.482655 7.460813 8.295560 44 H 6.310431 7.130983 7.489408 7.773480 8.800841 45 H 5.035466 6.125166 6.843385 6.549003 7.781856 46 H 2.787703 4.102290 4.942321 4.625075 5.996877 11 12 13 14 15 11 H 0.000000 12 H 1.795728 0.000000 13 H 1.795716 1.780469 0.000000 14 C 5.659351 5.794274 6.056092 0.000000 15 O 6.389837 6.750628 6.784550 1.228164 0.000000 16 O 5.979773 5.957743 6.588536 1.365347 2.283406 17 C 7.114794 7.245455 7.885539 2.356193 2.653290 18 H 7.413952 7.431988 8.289225 3.240934 3.714977 19 H 7.039794 7.438514 7.951506 2.625630 2.584512 20 H 7.979236 8.047330 8.598259 2.696701 2.711482 21 H 8.417362 7.923940 8.390689 3.456956 3.846170 22 C 8.715372 8.366191 8.387939 3.951673 3.916611 23 C 9.257341 8.822478 8.666097 5.072481 5.034348 24 C 10.224993 9.926504 9.596237 6.009618 5.724109 25 C 10.669654 10.565546 10.220260 6.043601 5.500687 26 C 10.214368 10.200326 9.995411 5.150507 4.508423 27 C 9.262728 9.144163 9.124020 4.029264 3.605887 28 H 9.086079 9.048716 9.157773 3.557049 3.077419 29 H 10.757115 10.880572 10.662665 5.569895 4.749667 30 H 11.523287 11.489732 11.042178 6.990795 6.347409 31 H 10.781331 10.425862 9.995726 6.937400 6.688576 32 H 9.107903 8.490796 8.364796 5.450726 5.621106 33 H 7.455394 6.536172 7.203472 4.040374 4.918989 34 H 6.415746 5.293904 5.684887 4.695387 5.602927 35 H 5.571911 4.812303 4.491468 4.726764 5.382764 36 C 6.578553 6.303673 5.754814 4.201431 4.382074 37 C 6.795237 6.847275 6.255698 3.685517 3.491373 38 C 7.765165 7.982104 7.177413 4.810465 4.332928 39 C 8.475641 8.589398 7.628005 6.075432 5.695798 40 C 8.304857 8.166452 7.223290 6.405184 6.282946 41 C 7.392345 7.049458 6.292774 5.605963 5.731439 42 H 7.516469 6.949918 6.243954 6.239311 6.528421 43 H 9.048689 8.855037 7.828428 7.476216 7.370027 44 H 9.328555 9.544439 8.487958 6.967322 6.461507 45 H 8.151959 8.553447 7.756928 4.894169 4.163992 46 H 6.454385 6.607232 6.199021 2.686500 2.408393 16 17 18 19 20 16 O 0.000000 17 C 1.432008 0.000000 18 H 2.017745 1.091067 0.000000 19 H 2.090894 1.093387 1.795097 0.000000 20 H 2.092175 1.095217 1.792335 1.777777 0.000000 21 H 3.388044 3.796431 4.249806 4.704561 3.225469 22 C 4.568514 5.094896 5.850333 5.717295 4.485425 23 C 5.811113 6.456805 7.215066 7.049558 5.887851 24 C 6.859382 7.369330 8.203556 7.842741 6.714207 25 C 6.903797 7.171712 8.063733 7.518170 6.415729 26 C 5.910095 5.988397 6.884402 6.297820 5.171177 27 C 4.658327 4.822942 5.669637 5.282021 4.038339 28 H 3.999576 3.918588 4.758612 4.357409 3.050424 29 H 6.290688 6.147550 7.055799 6.320670 5.278859 30 H 7.891601 8.095521 9.010107 8.366670 7.317428 31 H 7.821280 8.404204 9.230790 8.879792 7.778161 32 H 6.128834 6.940179 7.618933 7.605363 6.475010 33 H 3.874593 4.839437 5.056858 5.795254 4.739608 34 H 4.963164 6.249108 6.601499 7.007168 6.356993 35 H 5.495654 6.839828 7.436518 7.323016 7.011068 36 C 5.301008 6.403589 7.230789 6.759953 6.337070 37 C 4.949412 5.844802 6.796980 6.036214 5.710034 38 C 6.117280 6.848821 7.863827 6.912564 6.621477 39 C 7.358706 8.164818 9.153590 8.277991 7.922622 40 C 7.605526 8.579660 9.487362 8.824488 8.391501 41 C 6.700400 7.801359 8.624060 8.154480 7.694276 42 H 7.218634 8.405081 9.144403 8.838521 8.340660 43 H 8.659940 9.652225 10.547286 9.910107 9.453239 44 H 8.270368 8.986384 10.006522 9.028406 8.700199 45 H 6.206737 6.742811 7.805766 6.668391 6.471940 46 H 3.988462 4.813518 5.794313 4.959842 4.715689 21 22 23 24 25 21 H 0.000000 22 C 2.140358 0.000000 23 C 3.358362 1.409950 0.000000 24 C 4.502036 2.432103 1.390198 0.000000 25 C 4.769212 2.810597 2.416851 1.397810 0.000000 26 C 4.018122 2.434510 2.794569 2.420220 1.397699 27 C 2.664768 1.410430 2.424358 2.791453 2.415438 28 H 2.487293 2.160234 3.408556 3.877882 3.400737 29 H 4.717951 3.416705 3.881053 3.406051 2.158675 30 H 5.830862 3.897301 3.400572 2.157572 1.086711 31 H 5.438946 3.413681 2.146731 1.086128 2.157933 32 H 3.678397 2.157583 1.084939 2.151552 3.401511 33 H 2.283813 3.454627 4.109316 5.490994 6.221728 34 H 4.157392 4.357273 4.464481 5.767785 6.770774 35 H 5.277867 4.720092 4.574158 5.578477 6.537246 36 C 4.715096 3.436492 3.186588 3.891261 4.663855 37 C 4.642998 3.223762 3.265994 3.707424 4.059858 38 C 5.689152 3.966459 3.749835 3.664072 3.781861 39 C 6.634307 4.749439 4.121983 3.803926 4.158938 40 C 6.691254 4.898239 4.058363 3.977852 4.744757 41 C 5.833425 4.324716 3.623427 4.025388 4.975722 42 H 6.249215 4.920220 4.134879 4.650654 5.762076 43 H 7.617248 5.790623 4.793453 4.573664 5.402030 44 H 7.527384 5.564076 4.888633 4.299799 4.455099 45 H 5.987071 4.330533 4.318335 4.074091 3.804061 46 H 4.120782 3.073773 3.570782 4.147220 4.280595 26 27 28 29 30 26 C 0.000000 27 C 1.390972 0.000000 28 H 2.151377 1.086457 0.000000 29 H 1.086494 2.148910 2.475058 0.000000 30 H 2.157514 3.399764 4.297847 2.487441 0.000000 31 H 3.405337 3.877523 4.963967 4.304857 2.486454 32 H 3.879300 3.406341 4.303191 4.965792 4.298237 33 H 5.823612 4.541923 4.594803 6.689608 7.300272 34 H 6.711687 5.637303 5.946175 7.681875 7.776241 35 H 6.647449 5.844160 6.282160 7.577263 7.409673 36 C 4.840152 4.311172 4.906481 5.724639 5.463881 37 C 4.025323 3.643220 4.152097 4.747384 4.806209 38 C 3.988868 4.088551 4.706153 4.561673 4.244481 39 C 4.771454 5.047478 5.823106 5.402774 4.419099 40 C 5.473911 5.549699 6.385256 6.276103 5.118781 41 C 5.506195 5.235615 5.993073 6.417466 5.599718 42 H 6.349695 5.996309 6.758078 7.316494 6.397937 43 H 6.295978 6.473219 7.362778 7.091980 5.635715 44 H 5.173659 5.690625 6.476021 5.661868 4.451997 45 H 3.807191 4.088351 4.573138 4.129991 4.133334 46 H 3.878216 3.274900 3.515412 4.484802 5.100825 31 32 33 34 35 31 H 0.000000 32 H 2.474872 0.000000 33 H 6.169042 3.799471 0.000000 34 H 6.171576 3.798243 2.274407 0.000000 35 H 5.850702 4.029651 4.077541 2.193990 0.000000 36 C 4.253256 3.057657 4.487682 3.506212 2.124832 37 C 4.268910 3.588122 5.028600 4.560335 3.365648 38 C 4.056051 4.210843 6.308701 5.838152 4.481705 39 C 3.807727 4.376986 7.031510 6.257948 4.716731 40 C 3.781765 3.953793 6.663211 5.542891 3.928808 41 C 4.017102 3.290394 5.470500 4.174366 2.571340 42 H 4.510429 3.528014 5.513276 3.893976 2.350677 43 H 4.130768 4.574514 7.482098 6.220480 4.599084 44 H 4.171657 5.217186 8.061928 7.333303 5.773270 45 H 4.567765 4.965432 6.911614 6.686953 5.429683 46 H 4.900010 4.025306 4.735205 4.635581 3.761290 36 37 38 39 40 36 C 0.000000 37 C 1.400255 0.000000 38 C 2.427402 1.395873 0.000000 39 C 2.820625 2.426460 1.394581 0.000000 40 C 2.441005 2.792619 2.407817 1.395697 0.000000 41 C 1.406515 2.408129 2.772871 2.414554 1.393800 42 H 2.158114 3.394619 3.860598 3.396976 2.148518 43 H 3.420307 3.879642 3.397949 2.159875 1.087109 44 H 3.907587 3.411296 2.158617 1.086977 2.159017 45 H 3.403691 2.144660 1.086500 2.156144 3.396188 46 H 2.167180 1.083323 2.136796 3.394728 3.875453 41 42 43 44 45 41 C 0.000000 42 H 1.087856 0.000000 43 H 2.150779 2.466910 0.000000 44 H 3.401925 4.296389 2.494485 0.000000 45 H 3.859274 4.946960 4.302213 2.490564 0.000000 46 H 3.402638 4.307284 4.962507 4.287419 2.439849 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.701910 1.280161 1.021187 2 6 0 -0.595366 0.459285 2.180297 3 6 0 -0.037012 -0.829301 2.369210 4 6 0 0.944763 -1.527728 1.705970 5 6 0 -1.736341 -0.850410 -0.382046 6 6 0 -1.984864 0.289435 0.112015 7 6 0 -3.262427 1.047675 0.224085 8 8 0 -3.506598 1.897747 1.058637 9 8 0 -4.143508 0.653009 -0.713993 10 6 0 -5.419558 1.313309 -0.664447 11 1 0 -5.993733 0.889012 -1.488373 12 1 0 -5.915766 1.120981 0.290601 13 1 0 -5.300017 2.392352 -0.793160 14 6 0 -1.223910 -2.086445 -0.837454 15 8 0 -0.416871 -2.218752 -1.753735 16 8 0 -1.776917 -3.139850 -0.167608 17 6 0 -1.348141 -4.429249 -0.619544 18 1 0 -1.937752 -5.147611 -0.047931 19 1 0 -1.529626 -4.550604 -1.690913 20 1 0 -0.280594 -4.579072 -0.426161 21 1 0 0.901605 -2.609605 1.838184 22 6 0 2.127357 -1.071392 0.994048 23 6 0 2.786976 0.125037 1.342500 24 6 0 3.980537 0.480469 0.724656 25 6 0 4.533519 -0.341285 -0.261652 26 6 0 3.891840 -1.530370 -0.619265 27 6 0 2.710070 -1.901270 0.013711 28 1 0 2.208883 -2.823432 -0.267031 29 1 0 4.318282 -2.171595 -1.385715 30 1 0 5.466193 -0.060388 -0.743478 31 1 0 4.481422 1.400715 1.010905 32 1 0 2.367027 0.752350 2.121739 33 1 0 -0.590125 -1.424548 3.097623 34 1 0 -1.344237 0.714569 2.929042 35 1 0 -1.316076 2.145444 1.266094 36 6 0 0.354859 1.709683 0.027949 37 6 0 0.789182 0.990188 -1.092053 38 6 0 1.729433 1.539279 -1.965487 39 6 0 2.257481 2.810141 -1.739803 40 6 0 1.829616 3.540213 -0.629895 41 6 0 0.878772 2.998703 0.233437 42 1 0 0.534796 3.583090 1.084086 43 1 0 2.220715 4.537226 -0.443313 44 1 0 2.986886 3.232222 -2.426342 45 1 0 2.046916 0.961260 -2.828957 46 1 0 0.397087 0.003630 -1.307815 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2761447 0.1780633 0.1355939 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.4312950108 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.26D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000156 0.000060 0.000105 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. SCF Done: E(RB3LYP) = -1151.12358062 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.000001350 0.000005319 0.000025489 2 6 -0.000027341 0.000021390 -0.000009989 3 6 -0.000043182 0.000004420 0.000020510 4 6 -0.000018875 -0.000002984 0.000006606 5 6 0.000042684 -0.000013584 0.000005768 6 6 -0.000026783 0.000029672 0.000004383 7 6 -0.000007074 -0.000004906 0.000010332 8 8 -0.000001634 -0.000012254 0.000002936 9 8 0.000000833 0.000008762 -0.000006540 10 6 0.000001374 -0.000000379 0.000003232 11 1 0.000000806 -0.000000126 0.000000201 12 1 -0.000000686 0.000001351 -0.000001890 13 1 0.000001612 -0.000000284 -0.000003061 14 6 0.000005482 -0.000012876 -0.000010364 15 8 0.000001766 0.000001144 0.000000147 16 8 0.000001084 0.000004534 -0.000008538 17 6 0.000006547 -0.000002498 0.000012922 18 1 0.000003023 0.000000711 0.000003284 19 1 0.000001584 -0.000003900 0.000002725 20 1 0.000003726 -0.000000966 -0.000004388 21 1 0.000006168 0.000009038 -0.000002533 22 6 0.000033820 -0.000009883 -0.000040460 23 6 0.000004677 -0.000001744 0.000007487 24 6 0.000001468 0.000001280 0.000006894 25 6 -0.000003471 0.000000510 -0.000002497 26 6 -0.000000029 -0.000002144 -0.000001419 27 6 -0.000004027 0.000005129 0.000016537 28 1 0.000000001 0.000000679 -0.000004253 29 1 -0.000000426 -0.000000156 0.000002654 30 1 -0.000000680 0.000000079 0.000002468 31 1 -0.000002043 -0.000000209 -0.000000238 32 1 -0.000005402 -0.000000864 -0.000001012 33 1 0.000005111 -0.000013107 -0.000013113 34 1 0.000011466 -0.000014858 -0.000009728 35 1 0.000008889 -0.000002978 -0.000010937 36 6 0.000008374 -0.000016392 -0.000032212 37 6 -0.000003521 0.000000323 -0.000000583 38 6 -0.000001199 0.000004908 -0.000001247 39 6 0.000005258 -0.000001524 0.000000610 40 6 -0.000001264 -0.000002635 -0.000000288 41 6 -0.000001084 0.000010973 0.000026320 42 1 0.000001140 -0.000000291 0.000000215 43 1 0.000000363 0.000000249 0.000000314 44 1 0.000000647 0.000000679 0.000001758 45 1 -0.000000398 0.000000910 -0.000000168 46 1 -0.000010137 0.000009485 0.000001665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043182 RMS 0.000010964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047905 RMS 0.000008300 Search for a saddle point. Step number 82 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 54 68 69 70 71 72 73 74 76 77 78 79 80 81 82 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.02017 0.00043 0.00196 0.00327 0.00450 Eigenvalues --- 0.00685 0.01082 0.01206 0.01491 0.01528 Eigenvalues --- 0.01679 0.01756 0.01891 0.01938 0.02014 Eigenvalues --- 0.02097 0.02117 0.02131 0.02135 0.02142 Eigenvalues --- 0.02152 0.02153 0.02155 0.02158 0.02168 Eigenvalues --- 0.02176 0.02238 0.02242 0.02299 0.02330 Eigenvalues --- 0.02358 0.02550 0.02757 0.03387 0.03715 Eigenvalues --- 0.04761 0.05093 0.05650 0.06383 0.06745 Eigenvalues --- 0.07266 0.07912 0.08122 0.09267 0.10167 Eigenvalues --- 0.10195 0.10635 0.10644 0.13651 0.15605 Eigenvalues --- 0.15963 0.15994 0.15994 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16012 Eigenvalues --- 0.16014 0.16027 0.16029 0.16042 0.16064 Eigenvalues --- 0.16110 0.16339 0.18094 0.20078 0.21065 Eigenvalues --- 0.22001 0.22011 0.22036 0.22044 0.23549 Eigenvalues --- 0.23862 0.24706 0.24929 0.25135 0.25204 Eigenvalues --- 0.25674 0.27124 0.28430 0.29455 0.31536 Eigenvalues --- 0.31966 0.32649 0.34396 0.34431 0.34443 Eigenvalues --- 0.34453 0.34464 0.34471 0.34756 0.34762 Eigenvalues --- 0.34778 0.34786 0.34890 0.35149 0.35154 Eigenvalues --- 0.35175 0.35179 0.35183 0.35188 0.35199 Eigenvalues --- 0.35297 0.35479 0.36117 0.36207 0.37674 Eigenvalues --- 0.39519 0.40319 0.41046 0.41639 0.41750 Eigenvalues --- 0.42042 0.42220 0.45089 0.45341 0.45699 Eigenvalues --- 0.45931 0.46393 0.46414 0.46470 0.46724 Eigenvalues --- 0.47418 0.54907 0.55345 0.61894 0.65032 Eigenvalues --- 0.96876 0.97774 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D13 D14 1 -0.72449 -0.29008 -0.22602 0.21591 0.20353 A24 D6 D25 D28 A23 1 -0.18615 -0.18566 0.13379 0.12394 0.10415 RFO step: Lambda0=1.714666511D-09 Lambda=-2.48381027D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00237308 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000189 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 2.69160 -0.00002 0.00000 -0.00008 -0.00008 2.69152 R2 3.51210 0.00001 0.00000 -0.00068 -0.00068 3.51142 R3 2.05789 -0.00000 0.00000 0.00000 0.00000 2.05789 R4 2.85828 0.00001 0.00000 0.00002 0.00002 2.85830 R5 2.67775 -0.00000 0.00000 0.00012 0.00012 2.67787 R6 2.05850 -0.00000 0.00000 -0.00001 -0.00001 2.05849 R7 2.59902 0.00003 0.00000 0.00004 0.00004 2.59906 R8 2.06217 0.00000 0.00000 0.00000 0.00000 2.06218 R9 6.54808 -0.00000 0.00000 0.00293 0.00293 6.55101 R10 2.06128 -0.00000 0.00000 0.00000 0.00000 2.06128 R11 2.74733 0.00001 0.00000 0.00002 0.00002 2.74734 R12 2.39415 0.00005 0.00000 0.00017 0.00017 2.39431 R13 2.67098 0.00002 0.00000 0.00006 0.00006 2.67105 R14 2.81541 0.00001 0.00000 0.00002 0.00002 2.81543 R15 2.29796 0.00000 0.00000 0.00001 0.00001 2.29796 R16 2.54381 -0.00000 0.00000 -0.00005 -0.00005 2.54376 R17 2.71671 -0.00000 0.00000 -0.00002 -0.00002 2.71670 R18 2.06020 -0.00000 0.00000 -0.00001 -0.00001 2.06019 R19 2.06606 -0.00000 0.00000 0.00000 0.00000 2.06606 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.32089 0.00000 0.00000 -0.00001 -0.00001 2.32088 R22 2.58013 0.00001 0.00000 0.00002 0.00002 2.58015 R23 2.70610 0.00002 0.00000 0.00008 0.00008 2.70618 R24 2.06182 0.00000 0.00000 0.00000 0.00000 2.06182 R25 2.06620 -0.00000 0.00000 -0.00001 -0.00001 2.06619 R26 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06966 R27 2.66442 -0.00000 0.00000 -0.00003 -0.00003 2.66438 R28 2.66533 -0.00000 0.00000 -0.00002 -0.00002 2.66531 R29 2.62709 -0.00000 0.00000 0.00000 0.00000 2.62709 R30 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R31 2.64148 -0.00000 0.00000 -0.00000 -0.00000 2.64147 R32 2.05249 0.00000 0.00000 -0.00000 -0.00000 2.05248 R33 2.64127 0.00000 0.00000 -0.00000 -0.00000 2.64126 R34 2.05359 0.00000 0.00000 -0.00000 -0.00000 2.05359 R35 2.62856 0.00000 0.00000 -0.00000 -0.00000 2.62855 R36 2.05318 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R37 2.05311 -0.00000 0.00000 0.00002 0.00002 2.05312 R38 2.64610 -0.00001 0.00000 -0.00001 -0.00001 2.64609 R39 2.65793 0.00000 0.00000 0.00000 0.00000 2.65793 R40 2.63782 0.00000 0.00000 0.00001 0.00001 2.63783 R41 2.04718 -0.00001 0.00000 -0.00002 -0.00002 2.04717 R42 2.63538 -0.00001 0.00000 -0.00001 -0.00001 2.63536 R43 2.05319 -0.00000 0.00000 0.00000 0.00000 2.05319 R44 2.63749 0.00000 0.00000 0.00001 0.00001 2.63749 R45 2.05409 -0.00000 0.00000 0.00000 0.00000 2.05409 R46 2.63390 -0.00000 0.00000 -0.00000 -0.00000 2.63390 R47 2.05434 -0.00000 0.00000 -0.00000 -0.00000 2.05434 R48 2.05575 -0.00000 0.00000 0.00001 0.00001 2.05576 A1 1.71380 -0.00001 0.00000 -0.00039 -0.00039 1.71341 A2 1.89347 -0.00000 0.00000 -0.00012 -0.00012 1.89335 A3 2.27285 0.00000 0.00000 0.00002 0.00002 2.27288 A4 1.71557 -0.00000 0.00000 -0.00001 -0.00001 1.71556 A5 1.88856 0.00002 0.00000 0.00051 0.00051 1.88907 A6 1.89239 -0.00000 0.00000 -0.00001 -0.00001 1.89238 A7 2.29436 0.00000 0.00000 0.00002 0.00002 2.29438 A8 1.95290 -0.00000 0.00000 -0.00002 -0.00002 1.95288 A9 1.97400 -0.00000 0.00000 0.00006 0.00006 1.97406 A10 2.31691 -0.00000 0.00000 0.00008 0.00008 2.31699 A11 1.96633 -0.00000 0.00000 -0.00008 -0.00008 1.96626 A12 1.98965 0.00000 0.00000 0.00002 0.00002 1.98966 A13 1.20145 0.00001 0.00000 -0.00044 -0.00044 1.20101 A14 2.00091 0.00000 0.00000 -0.00000 -0.00000 2.00091 A15 2.28818 0.00001 0.00000 0.00005 0.00005 2.28823 A16 1.80935 -0.00001 0.00000 0.00057 0.00057 1.80992 A17 1.84726 -0.00000 0.00000 -0.00008 -0.00008 1.84718 A18 1.98544 -0.00001 0.00000 -0.00005 -0.00005 1.98539 A19 1.66358 -0.00003 0.00000 -0.00087 -0.00087 1.66271 A20 1.31057 0.00004 0.00000 0.00060 0.00060 1.31116 A21 2.95993 0.00001 0.00000 -0.00036 -0.00036 2.95957 A22 2.13525 0.00003 0.00000 0.00025 0.00025 2.13550 A23 1.85860 -0.00001 0.00000 -0.00006 -0.00006 1.85854 A24 2.28555 -0.00002 0.00000 -0.00028 -0.00028 2.28527 A25 2.18902 0.00001 0.00000 -0.00008 -0.00008 2.18893 A26 1.93867 -0.00001 0.00000 0.00006 0.00006 1.93873 A27 2.15530 -0.00000 0.00000 0.00002 0.00002 2.15532 A28 2.00677 -0.00000 0.00000 -0.00007 -0.00007 2.00670 A29 1.83659 -0.00000 0.00000 -0.00003 -0.00003 1.83656 A30 1.93067 0.00000 0.00000 -0.00001 -0.00001 1.93067 A31 1.93074 0.00000 0.00000 0.00001 0.00001 1.93075 A32 1.93123 -0.00000 0.00000 0.00000 0.00000 1.93123 A33 1.93130 -0.00000 0.00000 0.00001 0.00001 1.93130 A34 1.90297 -0.00000 0.00000 0.00001 0.00001 1.90298 A35 2.18074 -0.00000 0.00000 0.00002 0.00002 2.18076 A36 1.94957 0.00001 0.00000 0.00001 0.00001 1.94958 A37 2.15203 -0.00001 0.00000 -0.00002 -0.00002 2.15201 A38 2.00268 0.00002 0.00000 0.00013 0.00013 2.00282 A39 1.83971 0.00000 0.00000 0.00004 0.00004 1.83975 A40 1.93850 0.00000 0.00000 0.00002 0.00002 1.93853 A41 1.93832 0.00000 0.00000 0.00000 0.00000 1.93832 A42 1.92898 -0.00000 0.00000 -0.00001 -0.00001 1.92897 A43 1.92215 -0.00000 0.00000 -0.00002 -0.00002 1.92213 A44 1.89613 -0.00000 0.00000 -0.00002 -0.00002 1.89611 A45 2.12455 -0.00001 0.00000 0.00004 0.00004 2.12459 A46 2.08489 0.00001 0.00000 -0.00004 -0.00004 2.08485 A47 2.06892 -0.00000 0.00000 -0.00001 -0.00001 2.06891 A48 2.10456 0.00000 0.00000 -0.00001 -0.00001 2.10455 A49 2.07951 0.00000 0.00000 0.00001 0.00001 2.07952 A50 2.09867 -0.00000 0.00000 -0.00001 -0.00001 2.09866 A51 2.09779 -0.00000 0.00000 0.00001 0.00001 2.09780 A52 2.08912 -0.00000 0.00000 -0.00001 -0.00001 2.08911 A53 2.09627 0.00000 0.00000 0.00000 0.00000 2.09627 A54 2.09331 -0.00000 0.00000 -0.00001 -0.00001 2.09330 A55 2.09488 0.00000 0.00000 0.00000 0.00000 2.09489 A56 2.09495 0.00000 0.00000 0.00001 0.00001 2.09496 A57 2.09493 0.00000 0.00000 -0.00002 -0.00002 2.09491 A58 2.09716 -0.00000 0.00000 0.00001 0.00001 2.09717 A59 2.09106 -0.00000 0.00000 0.00001 0.00001 2.09107 A60 2.10646 -0.00000 0.00000 0.00003 0.00003 2.10649 A61 2.08109 0.00000 0.00000 0.00000 0.00000 2.08109 A62 2.09516 -0.00000 0.00000 -0.00002 -0.00002 2.09513 A63 2.20935 0.00002 0.00000 0.00008 0.00008 2.20943 A64 2.00928 -0.00001 0.00000 -0.00008 -0.00008 2.00920 A65 2.06261 -0.00000 0.00000 0.00000 0.00000 2.06261 A66 2.10284 0.00001 0.00000 -0.00000 -0.00000 2.10284 A67 2.11178 -0.00000 0.00000 0.00006 0.00006 2.11184 A68 2.06850 -0.00000 0.00000 -0.00007 -0.00007 2.06843 A69 2.10861 -0.00000 0.00000 0.00000 0.00000 2.10862 A70 2.07697 0.00000 0.00000 -0.00001 -0.00001 2.07697 A71 2.09760 -0.00000 0.00000 0.00000 0.00000 2.09760 A72 2.08208 -0.00000 0.00000 -0.00000 -0.00000 2.08208 A73 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10102 A74 2.10003 0.00000 0.00000 0.00001 0.00001 2.10003 A75 2.09264 0.00000 0.00000 0.00000 0.00000 2.09265 A76 2.10126 -0.00000 0.00000 0.00000 0.00000 2.10126 A77 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08912 A78 2.11727 0.00000 0.00000 0.00000 0.00000 2.11727 A79 2.08148 -0.00000 0.00000 0.00000 0.00000 2.08148 A80 2.08443 -0.00000 0.00000 -0.00000 -0.00000 2.08443 D1 1.23864 -0.00000 0.00000 0.00077 0.00077 1.23941 D2 -1.49829 0.00001 0.00000 0.00056 0.00056 -1.49773 D3 3.01266 -0.00001 0.00000 0.00060 0.00060 3.01325 D4 0.27573 0.00000 0.00000 0.00038 0.00038 0.27611 D5 -0.89692 -0.00001 0.00000 0.00042 0.00042 -0.89651 D6 2.64933 -0.00000 0.00000 0.00020 0.00020 2.64953 D7 -1.21401 -0.00001 0.00000 -0.00162 -0.00163 -1.21564 D8 1.84368 -0.00001 0.00000 -0.00269 -0.00269 1.84100 D9 -3.13678 -0.00000 0.00000 -0.00142 -0.00142 -3.13820 D10 -0.07909 -0.00001 0.00000 -0.00248 -0.00248 -0.08157 D11 1.18126 -0.00000 0.00000 -0.00156 -0.00156 1.17971 D12 -2.04423 -0.00001 0.00000 -0.00262 -0.00262 -2.04685 D13 1.48369 0.00001 0.00000 0.00038 0.00038 1.48407 D14 -1.72656 0.00002 0.00000 0.00046 0.00046 -1.72610 D15 -0.58171 0.00000 0.00000 0.00038 0.00038 -0.58133 D16 2.49122 0.00001 0.00000 0.00046 0.00046 2.49168 D17 -2.42554 0.00000 0.00000 0.00017 0.00017 -2.42537 D18 0.64739 0.00001 0.00000 0.00025 0.00025 0.64764 D19 0.44910 -0.00002 0.00000 0.00017 0.00017 0.44927 D20 -2.52583 -0.00000 0.00000 -0.00004 -0.00004 -2.52587 D21 -3.10091 -0.00002 0.00000 0.00037 0.00037 -3.10054 D22 0.20734 -0.00001 0.00000 0.00017 0.00017 0.20750 D23 -1.08800 -0.00001 0.00000 -0.00006 -0.00006 -1.08806 D24 -2.76016 -0.00000 0.00000 -0.00054 -0.00053 -2.76069 D25 0.53352 -0.00000 0.00000 -0.00057 -0.00057 0.53295 D26 1.88523 -0.00002 0.00000 0.00014 0.00014 1.88537 D27 0.21308 -0.00001 0.00000 -0.00034 -0.00034 0.21274 D28 -2.77643 -0.00002 0.00000 -0.00037 -0.00037 -2.77680 D29 0.62776 0.00000 0.00000 -0.00055 -0.00055 0.62722 D30 -2.58549 0.00000 0.00000 -0.00081 -0.00081 -2.58631 D31 2.57329 0.00001 0.00000 -0.00078 -0.00078 2.57251 D32 -0.63996 0.00001 0.00000 -0.00105 -0.00105 -0.64101 D33 -1.61553 -0.00001 0.00000 -0.00060 -0.00060 -1.61613 D34 1.45440 -0.00001 0.00000 -0.00087 -0.00087 1.45353 D35 0.50196 0.00000 0.00000 0.00001 0.00001 0.50197 D36 -2.74665 -0.00001 0.00000 0.00003 0.00003 -2.74662 D37 1.81960 0.00001 0.00000 -0.00064 -0.00064 1.81896 D38 -1.42900 0.00000 0.00000 -0.00062 -0.00062 -1.42962 D39 -2.48862 -0.00000 0.00000 -0.00002 -0.00002 -2.48864 D40 0.54597 -0.00001 0.00000 -0.00000 -0.00000 0.54596 D41 0.40173 0.00000 0.00000 0.00127 0.00127 0.40300 D42 -2.63326 0.00001 0.00000 0.00260 0.00260 -2.63067 D43 0.00873 -0.00001 0.00000 0.00047 0.00047 0.00919 D44 -3.02627 0.00000 0.00000 0.00179 0.00179 -3.02448 D45 -1.65606 -0.00000 0.00000 -0.00073 -0.00073 -1.65679 D46 1.52857 -0.00001 0.00000 -0.00098 -0.00098 1.52758 D47 -1.25043 -0.00000 0.00000 0.00007 0.00007 -1.25035 D48 1.93420 -0.00000 0.00000 -0.00018 -0.00018 1.93402 D49 -0.34902 -0.00001 0.00000 -0.00064 -0.00064 -0.34966 D50 2.81333 -0.00000 0.00000 -0.00047 -0.00047 2.81286 D51 2.69869 -0.00001 0.00000 -0.00179 -0.00179 2.69690 D52 -0.42215 -0.00001 0.00000 -0.00162 -0.00162 -0.42376 D53 3.11996 -0.00000 0.00000 -0.00016 -0.00016 3.11980 D54 -0.00134 0.00000 0.00000 0.00001 0.00001 -0.00134 D55 3.12889 0.00000 0.00000 -0.00009 -0.00009 3.12880 D56 -1.06800 0.00000 0.00000 -0.00011 -0.00011 -1.06811 D57 1.04249 0.00000 0.00000 -0.00009 -0.00009 1.04240 D58 3.09439 0.00000 0.00000 0.00016 0.00016 3.09455 D59 -0.00499 -0.00000 0.00000 -0.00009 -0.00009 -0.00508 D60 -3.06068 -0.00001 0.00000 0.00026 0.00026 -3.06042 D61 -0.97105 -0.00001 0.00000 0.00028 0.00028 -0.97077 D62 1.14116 -0.00001 0.00000 0.00027 0.00027 1.14143 D63 3.04327 -0.00001 0.00000 0.00002 0.00002 3.04328 D64 -0.06638 -0.00001 0.00000 0.00004 0.00004 -0.06633 D65 0.00774 0.00000 0.00000 0.00000 0.00000 0.00774 D66 -3.10191 0.00000 0.00000 0.00003 0.00003 -3.10188 D67 -3.06603 0.00001 0.00000 -0.00006 -0.00006 -3.06609 D68 0.10889 0.00001 0.00000 -0.00017 -0.00017 0.10871 D69 -0.02803 -0.00000 0.00000 -0.00004 -0.00004 -0.02807 D70 -3.13630 -0.00000 0.00000 -0.00015 -0.00015 -3.13645 D71 0.01143 0.00000 0.00000 0.00007 0.00007 0.01150 D72 -3.13143 -0.00000 0.00000 0.00001 0.00001 -3.13142 D73 3.12072 0.00000 0.00000 0.00004 0.00004 3.12077 D74 -0.02214 -0.00000 0.00000 -0.00002 -0.00002 -0.02216 D75 -0.01070 -0.00000 0.00000 -0.00011 -0.00011 -0.01081 D76 3.14065 0.00000 0.00000 -0.00004 -0.00004 3.14061 D77 3.13216 -0.00000 0.00000 -0.00004 -0.00004 3.13212 D78 0.00033 0.00000 0.00000 0.00003 0.00003 0.00035 D79 -0.00950 -0.00000 0.00000 0.00007 0.00007 -0.00943 D80 3.14117 0.00000 0.00000 0.00008 0.00008 3.14125 D81 3.12233 -0.00000 0.00000 0.00000 0.00000 3.12234 D82 -0.01019 0.00000 0.00000 0.00001 0.00001 -0.01017 D83 0.02910 0.00000 0.00000 0.00000 0.00000 0.02910 D84 3.13710 0.00000 0.00000 0.00012 0.00012 3.13721 D85 -3.12154 0.00000 0.00000 -0.00001 -0.00001 -3.12155 D86 -0.01354 -0.00000 0.00000 0.00011 0.00011 -0.01343 D87 3.08495 0.00001 0.00000 -0.00012 -0.00012 3.08483 D88 -0.04368 0.00000 0.00000 0.00002 0.00002 -0.04366 D89 0.01388 -0.00000 0.00000 -0.00019 -0.00019 0.01369 D90 -3.11474 -0.00001 0.00000 -0.00006 -0.00006 -3.11480 D91 -3.10678 -0.00000 0.00000 0.00015 0.00015 -3.10663 D92 0.03588 -0.00001 0.00000 0.00003 0.00003 0.03590 D93 -0.02772 0.00001 0.00000 0.00023 0.00023 -0.02750 D94 3.11493 0.00000 0.00000 0.00010 0.00010 3.11503 D95 0.00340 0.00000 0.00000 0.00007 0.00007 0.00347 D96 -3.13792 0.00000 0.00000 0.00010 0.00010 -3.13783 D97 3.13234 0.00000 0.00000 -0.00007 -0.00007 3.13228 D98 -0.00898 0.00000 0.00000 -0.00004 -0.00004 -0.00902 D99 -0.00745 0.00000 0.00000 0.00003 0.00003 -0.00741 D100 -3.13808 -0.00000 0.00000 -0.00002 -0.00002 -3.13810 D101 3.13388 0.00000 0.00000 0.00000 0.00000 3.13388 D102 0.00324 0.00000 0.00000 -0.00005 -0.00005 0.00319 D103 -0.00615 -0.00000 0.00000 -0.00000 -0.00000 -0.00615 D104 -3.12903 -0.00000 0.00000 -0.00004 -0.00004 -3.12906 D105 3.12450 0.00000 0.00000 0.00005 0.00005 3.12455 D106 0.00162 -0.00000 0.00000 0.00002 0.00002 0.00163 D107 0.02411 -0.00000 0.00000 -0.00013 -0.00013 0.02398 D108 -3.11855 -0.00000 0.00000 -0.00000 -0.00000 -3.11855 D109 -3.13607 -0.00000 0.00000 -0.00010 -0.00010 -3.13616 D110 0.00446 -0.00000 0.00000 0.00003 0.00003 0.00449 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.008935 0.001800 NO RMS Displacement 0.002373 0.001200 NO Predicted change in Energy=-1.233227D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.418327 -0.222613 -0.364914 2 6 0 0.304958 -0.675871 0.980563 3 6 0 1.246897 -0.719642 2.038349 4 6 0 2.376372 0.015245 2.313769 5 6 0 2.707580 -1.721021 -0.668396 6 6 0 1.495767 -1.590124 -1.014380 7 6 0 0.618154 -2.461570 -1.845079 8 8 0 -0.595186 -2.507725 -1.778696 9 8 0 1.346101 -3.227577 -2.678931 10 6 0 0.581613 -4.124209 -3.502546 11 1 0 1.316486 -4.648044 -4.114192 12 1 0 0.020340 -4.830397 -2.884807 13 1 0 -0.117483 -3.567293 -4.132073 14 6 0 4.015868 -1.659854 -0.136886 15 8 0 4.853673 -0.809646 -0.426025 16 8 0 4.266152 -2.701485 0.709612 17 6 0 5.596055 -2.737217 1.239565 18 1 0 5.653088 -3.660824 1.817604 19 1 0 6.338917 -2.740643 0.437303 20 1 0 5.784726 -1.874717 1.887633 21 1 0 3.087598 -0.475983 2.979092 22 6 0 2.716512 1.395504 2.009113 23 6 0 1.727533 2.392515 1.883427 24 6 0 2.084405 3.724547 1.707402 25 6 0 3.432381 4.088128 1.639305 26 6 0 4.425167 3.111897 1.761401 27 6 0 4.072276 1.781434 1.961734 28 1 0 4.843736 1.021829 2.052596 29 1 0 5.474027 3.390436 1.708692 30 1 0 3.708270 5.130061 1.500736 31 1 0 1.310786 4.482069 1.621690 32 1 0 0.682026 2.111843 1.955754 33 1 0 1.117970 -1.592708 2.680202 34 1 0 -0.506282 -1.392854 1.100624 35 1 0 -0.498004 -0.479760 -0.894170 36 6 0 0.935460 1.088588 -0.913662 37 6 0 2.270815 1.411542 -1.184276 38 6 0 2.600076 2.642104 -1.755044 39 6 0 1.609869 3.574548 -2.063060 40 6 0 0.274343 3.263575 -1.802965 41 6 0 -0.056073 2.028475 -1.247964 42 1 0 -1.101150 1.785544 -1.068407 43 1 0 -0.512979 3.972459 -2.046712 44 1 0 1.873939 4.529372 -2.510384 45 1 0 3.643639 2.866244 -1.958077 46 1 0 3.068926 0.711589 -0.968279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424291 0.000000 3 C 2.590220 1.417066 0.000000 4 C 3.326539 2.558483 1.375365 0.000000 5 C 2.752818 3.095803 3.234629 3.466645 0.000000 6 C 1.858163 2.496734 3.184153 3.798585 1.267016 7 C 2.691421 3.357241 4.302400 5.149948 2.509721 8 O 2.871885 3.432122 4.600037 5.651885 3.572105 9 O 3.904517 4.581166 5.343436 6.041888 2.857549 10 C 5.009376 5.662671 6.537216 7.361098 4.281058 11 H 5.869260 6.538950 7.300065 8.011760 4.730340 12 H 5.266871 5.681740 6.529947 7.487077 4.669256 13 H 5.066109 5.888788 6.931432 7.784778 4.835986 14 C 3.880716 3.998470 3.644563 3.391108 1.413457 15 O 4.474443 4.763108 4.369219 3.784698 2.344155 16 O 4.701614 4.457307 3.848265 3.677664 2.299861 17 C 5.975488 5.684359 4.860436 4.369934 3.607805 18 H 6.632300 6.181673 5.302245 4.949397 4.314980 19 H 6.483626 6.400552 5.707579 5.178591 3.930497 20 H 6.049930 5.682241 4.684955 3.920514 4.003216 21 H 4.286208 3.431786 2.081477 1.090781 3.872816 22 C 3.679125 3.341273 2.575746 1.453832 4.108754 23 C 3.688897 3.500554 3.152862 2.501520 4.938975 24 C 4.759243 4.801918 4.534508 3.769861 5.973858 25 C 5.628846 5.736759 5.296247 4.261271 6.292617 26 C 5.629827 5.650931 4.985860 3.753922 5.675484 27 C 4.772929 4.603665 3.774125 2.473751 4.587720 28 H 5.193962 4.963058 3.996271 2.677557 4.414769 29 H 6.550883 6.616971 5.905086 4.620985 6.279392 30 H 6.554044 6.749960 6.369176 5.347552 7.255607 31 H 5.184314 5.294061 5.218763 4.644024 6.758243 32 H 3.302230 2.977336 2.888462 2.719321 5.067532 33 H 3.411655 2.095316 1.091257 2.074454 3.708967 34 H 2.090973 1.089307 2.099090 3.429892 3.683210 35 H 1.088990 2.048861 3.420803 4.335659 3.444920 36 C 1.512547 2.664383 3.475782 3.693860 3.330835 37 C 2.602601 3.592828 3.996957 3.767904 3.204660 38 C 3.859935 4.874430 5.246166 4.848265 4.497690 39 C 4.326882 5.388181 5.949233 5.693224 5.585079 40 C 3.773888 4.823713 5.618503 5.649573 5.661633 41 C 2.464190 3.522806 4.477693 4.759814 4.693868 42 H 2.614653 3.497711 4.630466 5.163936 5.192536 43 H 4.614587 5.607173 6.465346 6.559092 6.684869 44 H 5.413244 6.460880 6.973973 6.625876 6.569268 45 H 4.741502 5.685857 5.879997 5.289880 4.856180 46 H 2.874449 3.655482 3.795790 3.425838 2.477517 6 7 8 9 10 6 C 0.000000 7 C 1.489861 0.000000 8 O 2.407957 1.216030 0.000000 9 O 2.339740 1.346100 2.257699 0.000000 10 C 3.667184 2.347957 2.639987 1.437613 0.000000 11 H 4.357964 3.227570 3.699999 2.019549 1.090207 12 H 4.021785 2.655138 2.645214 2.090229 1.093312 13 H 4.028868 2.644641 2.624741 2.090240 1.093250 14 C 2.669413 3.886532 4.967518 4.005921 5.403223 15 O 3.497262 4.762583 5.865429 4.819237 6.221078 16 O 3.447072 4.460033 5.464597 4.503964 5.774274 17 C 4.817515 5.862637 6.891591 5.801480 7.039602 18 H 5.439784 6.340664 7.300954 6.241528 7.364685 19 H 5.185284 6.165572 7.283315 5.905610 7.112187 20 H 5.186313 6.400860 7.385522 6.510386 7.822188 21 H 4.441064 5.771771 6.350387 6.528193 7.848640 22 C 4.421052 5.842510 6.367891 6.725226 8.087238 23 C 4.930762 6.220501 6.543587 7.248865 8.531679 24 C 6.000027 7.282724 7.627209 8.253305 9.539650 25 C 6.560111 7.934693 8.450403 8.747529 10.099900 26 C 6.196398 7.652686 8.325647 8.329834 9.738752 27 C 5.182959 6.665274 7.360225 7.352415 8.770389 28 H 5.238085 6.721718 7.531164 7.257979 8.689477 29 H 6.931641 8.393734 9.153443 8.949252 10.371239 30 H 7.508785 8.853031 9.360031 9.638442 10.974986 31 H 6.622281 7.791814 8.003286 8.828094 10.042784 32 H 4.815437 5.946976 6.076002 7.101459 8.288032 33 H 3.713849 4.634966 4.863531 5.607598 6.702429 34 H 2.918965 3.329216 3.088904 4.591576 5.461959 35 H 2.285275 2.465281 2.214605 3.759867 4.609904 36 C 2.738537 3.683998 4.003077 4.681248 5.831019 37 C 3.104764 4.262505 4.891620 4.960899 6.234767 38 C 4.436196 5.475730 6.060610 6.072823 7.273991 39 C 5.271299 6.120927 6.475892 6.835041 7.899386 40 C 5.066768 5.735615 5.836487 6.637096 7.586986 41 C 3.944239 4.579480 4.598851 5.624931 6.583715 42 H 4.259346 4.647279 4.380944 5.806394 6.609229 43 H 6.003591 6.535813 6.486246 7.463003 8.299014 44 H 6.311043 7.133926 7.493509 7.776714 8.805621 45 H 5.036182 6.127963 6.846850 6.552325 7.786387 46 H 2.788339 4.104144 4.944337 4.627254 5.999514 11 12 13 14 15 11 H 0.000000 12 H 1.795727 0.000000 13 H 1.795720 1.780478 0.000000 14 C 5.659939 5.793760 6.056767 0.000000 15 O 6.391210 6.750789 6.786148 1.228158 0.000000 16 O 5.979858 5.956427 6.588458 1.365356 2.283398 17 C 7.115383 7.244338 7.885939 2.356336 2.653460 18 H 7.413968 7.430237 8.288962 3.241050 3.715125 19 H 7.041242 7.438272 7.952838 2.625710 2.584575 20 H 7.979876 8.046140 8.598706 2.696981 2.711872 21 H 8.417696 7.921761 8.390316 3.460137 3.850347 22 C 8.716617 8.365503 8.388983 3.953334 3.919189 23 C 9.257963 8.821623 8.666582 5.073444 5.035887 24 C 10.226483 9.926521 9.597849 6.010301 5.725318 25 C 10.672415 10.566442 10.223297 6.044386 5.502168 26 C 10.217788 10.201460 9.999014 5.151760 4.510760 27 C 9.265498 9.144587 9.126744 4.031111 3.609110 28 H 9.089457 9.049400 9.160997 3.559582 3.081876 29 H 10.761426 10.882327 10.667216 5.571159 4.752110 30 H 11.526464 11.491063 11.045763 6.991378 6.348581 31 H 10.782363 10.425727 9.996898 6.937815 6.689353 32 H 9.107297 8.489026 8.363817 5.451545 5.622332 33 H 7.452401 6.531213 7.199474 4.042067 4.921109 34 H 6.411946 5.289394 5.679830 4.696015 5.603563 35 H 5.570952 4.812417 4.490175 4.726642 5.382234 36 C 6.580085 6.305334 5.757089 4.200741 4.381036 37 C 6.798068 6.849689 6.259574 3.684522 3.489954 38 C 7.769134 7.985592 7.182757 4.809339 4.331232 39 C 8.479637 8.593310 7.633509 6.074368 5.694147 40 C 8.307921 8.169902 7.227657 6.404294 6.281510 41 C 7.394260 7.051895 6.295591 5.605262 5.730281 42 H 7.517501 6.951815 6.245519 6.238780 6.527449 43 H 9.051768 8.858731 7.832816 7.475349 7.368590 44 H 9.333162 9.548890 8.494210 6.966195 6.459759 45 H 8.156531 8.557184 7.762904 4.892939 4.162155 46 H 6.457049 6.609127 6.202549 2.685452 2.406973 16 17 18 19 20 16 O 0.000000 17 C 1.432051 0.000000 18 H 2.017813 1.091069 0.000000 19 H 2.090942 1.093380 1.795084 0.000000 20 H 2.092211 1.095215 1.792320 1.777755 0.000000 21 H 3.390043 3.798880 4.251353 4.707488 3.228349 22 C 4.568962 5.095425 5.850352 5.718401 4.485872 23 C 5.811306 6.457103 7.215070 7.050209 5.888133 24 C 6.859264 7.369190 8.203131 7.843003 6.713913 25 C 6.903502 7.171235 8.062852 7.518302 6.414882 26 C 5.909904 5.987941 6.883364 6.298246 5.170170 27 C 4.658537 4.823033 5.669032 5.283061 4.037997 28 H 4.000035 3.918856 4.757890 4.359006 3.050026 29 H 6.290360 6.146797 7.054375 6.320965 5.277348 30 H 7.891148 8.094814 9.009017 8.366551 7.316302 31 H 7.821095 8.404025 9.230421 8.879889 7.777892 32 H 6.129189 6.940749 7.619333 7.606098 6.475713 33 H 3.876037 4.841341 5.058506 5.797123 4.741973 34 H 4.964024 6.250210 6.602695 7.008086 6.358330 35 H 5.495941 6.840065 7.436990 7.323107 7.011208 36 C 5.300300 6.402680 7.229989 6.759101 6.335914 37 C 4.948249 5.843323 6.795583 6.034865 5.708213 38 C 6.115904 6.846946 7.862035 6.910809 6.619121 39 C 7.357455 8.163051 9.151928 8.276312 7.920348 40 C 7.604573 8.578293 9.486133 8.823179 8.389689 41 C 6.699721 7.800396 8.623245 8.153557 7.692972 42 H 7.218221 8.404443 9.143945 8.837880 8.339723 43 H 8.659039 9.650890 10.546105 9.908811 9.451436 44 H 8.268999 8.984408 10.004637 9.026516 8.697653 45 H 6.205135 6.740595 7.803606 6.666299 6.469193 46 H 3.987198 4.811987 5.792844 4.958468 4.713893 21 22 23 24 25 21 H 0.000000 22 C 2.140334 0.000000 23 C 3.358354 1.409932 0.000000 24 C 4.502005 2.432083 1.390198 0.000000 25 C 4.769173 2.810595 2.416858 1.397808 0.000000 26 C 4.018053 2.434516 2.794572 2.420211 1.397697 27 C 2.664684 1.410420 2.424329 2.791416 2.415421 28 H 2.487139 2.160233 3.408536 3.877854 3.400723 29 H 4.717855 3.416708 3.881056 3.406048 2.158681 30 H 5.830823 3.897299 3.400577 2.157571 1.086711 31 H 5.438923 3.413655 2.146723 1.086127 2.157931 32 H 3.678429 2.157573 1.084940 2.151549 3.401514 33 H 2.283822 3.454723 4.109552 5.491224 6.221885 34 H 4.157555 4.357373 4.464497 5.767811 6.770850 35 H 5.278136 4.720040 4.573623 5.577922 6.536974 36 C 4.715200 3.436416 3.186113 3.890802 4.663636 37 C 4.643653 3.224381 3.266231 3.707633 4.060290 38 C 5.689656 3.966919 3.749946 3.664169 3.782238 39 C 6.634289 4.749261 4.121384 3.803166 4.158464 40 C 6.690797 4.897531 4.057092 3.976367 4.743660 41 C 5.832922 4.323937 3.622070 4.023990 4.974717 42 H 6.248389 4.919126 4.133182 4.648937 5.760773 43 H 7.616528 5.789648 4.791879 4.571787 5.400552 44 H 7.527343 5.563893 4.888064 4.299042 4.454588 45 H 5.987929 4.331424 4.318916 4.074755 3.805100 46 H 4.122186 3.075191 3.571705 4.148068 4.281660 26 27 28 29 30 26 C 0.000000 27 C 1.390970 0.000000 28 H 2.151367 1.086465 0.000000 29 H 1.086493 2.148912 2.475043 0.000000 30 H 2.157515 3.399753 4.297837 2.487456 0.000000 31 H 3.405329 3.877484 4.963938 4.304858 2.486454 32 H 3.879303 3.406318 4.303178 4.965794 4.298236 33 H 5.823664 4.541911 4.594674 6.689603 7.300439 34 H 6.711826 5.637448 5.946397 7.682038 7.776307 35 H 6.647532 5.844369 6.282706 7.577497 7.409346 36 C 4.840227 4.311329 4.906910 5.724843 5.463634 37 C 4.026097 3.644100 4.153208 4.748247 4.806553 38 C 3.989618 4.089323 4.707167 4.562571 4.244776 39 C 4.771421 5.047542 5.823478 5.402937 4.418546 40 C 5.473304 5.549234 6.385149 6.275710 5.117622 41 C 5.505597 5.235118 5.992926 6.417067 5.598702 42 H 6.348796 5.995508 6.757632 7.315799 6.396625 43 H 6.295044 6.472464 7.362400 7.091265 5.634125 44 H 5.173601 5.690667 6.476368 5.662014 4.451368 45 H 3.808628 4.089678 4.574669 4.131621 4.134299 46 H 3.879694 3.276624 3.517370 4.486302 5.101734 31 32 33 34 35 31 H 0.000000 32 H 2.474855 0.000000 33 H 6.169322 3.799812 0.000000 34 H 6.171545 3.798187 2.274467 0.000000 35 H 5.849874 4.028765 4.077519 2.193858 0.000000 36 C 4.252599 3.056932 4.487596 3.506213 2.124833 37 C 4.268869 3.588100 5.028793 4.560447 3.365642 38 C 4.055869 4.210714 6.308857 5.838252 4.481656 39 C 3.806630 4.376216 7.031432 6.257962 4.716657 40 C 3.779842 3.952298 6.662881 5.542792 3.928739 41 C 4.015388 3.288700 5.470085 4.174213 2.571326 42 H 4.508360 3.525867 5.512635 3.893685 2.350691 43 H 4.128316 4.572708 7.481630 6.220319 4.599004 44 H 4.170542 5.216463 8.061856 7.333321 5.773185 45 H 4.568132 4.965717 6.911938 6.687108 5.429627 46 H 4.900563 4.025913 4.735761 4.635855 3.761356 36 37 38 39 40 36 C 0.000000 37 C 1.400251 0.000000 38 C 2.427402 1.395877 0.000000 39 C 2.820628 2.426460 1.394574 0.000000 40 C 2.441005 2.792616 2.407812 1.395701 0.000000 41 C 1.406515 2.408126 2.772868 2.414557 1.393798 42 H 2.158119 3.394622 3.860601 3.396983 2.148519 43 H 3.420306 3.879640 3.397944 2.159880 1.087109 44 H 3.907590 3.411296 2.158609 1.086977 2.159025 45 H 3.403688 2.144661 1.086501 2.156139 3.396187 46 H 2.167207 1.083314 2.136752 3.394691 3.875439 41 42 43 44 45 41 C 0.000000 42 H 1.087862 0.000000 43 H 2.150776 2.466906 0.000000 44 H 3.401931 4.296399 2.494498 0.000000 45 H 3.859272 4.946963 4.302213 2.490557 0.000000 46 H 3.402650 4.307312 4.962493 4.287371 2.439781 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.702120 1.281242 1.018629 2 6 0 -0.596723 0.461463 2.178568 3 6 0 -0.038617 -0.827039 2.369242 4 6 0 0.943853 -1.526200 1.707762 5 6 0 -1.736817 -0.849724 -0.383652 6 6 0 -1.985084 0.290225 0.110522 7 6 0 -3.263082 1.047461 0.224546 8 8 0 -3.507038 1.896400 1.060319 9 8 0 -4.144801 0.653172 -0.713052 10 6 0 -5.421276 1.312470 -0.661381 11 1 0 -5.995966 0.888746 -1.485239 12 1 0 -5.916359 1.118589 0.293938 13 1 0 -5.302671 2.391761 -0.788893 14 6 0 -1.224199 -2.085737 -0.839016 15 8 0 -0.417186 -2.217997 -1.755318 16 8 0 -1.776769 -3.139185 -0.168859 17 6 0 -1.347737 -4.428662 -0.620467 18 1 0 -1.937268 -5.147016 -0.048758 19 1 0 -1.529079 -4.550311 -1.691820 20 1 0 -0.280188 -4.578275 -0.426948 21 1 0 0.900749 -2.607908 1.841373 22 6 0 2.126994 -1.070689 0.996204 23 6 0 2.786209 0.126270 1.343526 24 6 0 3.980229 0.480960 0.726141 25 6 0 4.534042 -0.342052 -0.258648 26 6 0 3.892787 -1.531712 -0.615100 27 6 0 2.710574 -1.901851 0.017488 28 1 0 2.209776 -2.824530 -0.262286 29 1 0 4.319899 -2.173967 -1.380313 30 1 0 5.467055 -0.061707 -0.740138 31 1 0 4.480791 1.401647 1.011527 32 1 0 2.365598 0.754613 2.121578 33 1 0 -0.592495 -1.421477 3.097736 34 1 0 -1.346147 0.717651 2.926446 35 1 0 -1.315968 2.147060 1.262447 36 6 0 0.355501 1.709398 0.025694 37 6 0 0.790072 0.988935 -1.093585 38 6 0 1.731083 1.536967 -1.966873 39 6 0 2.259711 2.807673 -1.741711 40 6 0 1.831696 3.538658 -0.632456 41 6 0 0.880133 2.998196 0.230738 42 1 0 0.536059 3.583295 1.080864 43 1 0 2.223268 4.535559 -0.446271 44 1 0 2.989718 3.228912 -2.428126 45 1 0 2.048675 0.958241 -2.829830 46 1 0 0.397545 0.002489 -1.309028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2762275 0.1779806 0.1355855 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.3683168395 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.26D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000193 0.000087 0.000050 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. SCF Done: E(RB3LYP) = -1151.12358082 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.000004563 0.000017927 -0.000015310 2 6 -0.000003556 0.000018275 0.000039486 3 6 -0.000013430 0.000022256 0.000021778 4 6 -0.000062483 -0.000027182 0.000006700 5 6 0.000005811 -0.000004684 -0.000013110 6 6 0.000024517 0.000013239 0.000034069 7 6 0.000016977 -0.000007438 0.000010739 8 8 -0.000006908 -0.000003003 0.000004776 9 8 -0.000004867 0.000010447 -0.000011899 10 6 0.000006256 -0.000009634 -0.000005205 11 1 -0.000000480 -0.000003606 -0.000003390 12 1 -0.000000759 0.000002161 -0.000003430 13 1 0.000002485 -0.000001512 -0.000002382 14 6 -0.000002697 -0.000002892 0.000021008 15 8 -0.000001023 -0.000009497 -0.000009003 16 8 0.000005403 -0.000009188 -0.000010385 17 6 -0.000011703 0.000012057 -0.000000254 18 1 -0.000004803 0.000001229 -0.000000236 19 1 0.000000334 -0.000004565 -0.000003855 20 1 -0.000000686 0.000003119 -0.000004395 21 1 0.000005563 0.000003926 -0.000007242 22 6 0.000034970 -0.000017995 -0.000042264 23 6 0.000000026 0.000005086 0.000013486 24 6 0.000001085 0.000003705 -0.000000657 25 6 -0.000004286 0.000002688 0.000004230 26 6 0.000000319 -0.000002148 -0.000001912 27 6 0.000001297 0.000006937 0.000015677 28 1 -0.000001027 0.000000926 -0.000004759 29 1 -0.000000602 0.000000282 0.000001425 30 1 -0.000000433 -0.000000041 0.000001942 31 1 -0.000001716 0.000000426 -0.000000592 32 1 -0.000003507 -0.000000182 0.000000224 33 1 0.000009769 -0.000007765 -0.000009675 34 1 0.000013095 -0.000014371 -0.000009578 35 1 0.000009090 0.000001347 -0.000013523 36 6 0.000002544 -0.000009089 -0.000017862 37 6 -0.000008883 -0.000011218 -0.000010941 38 6 -0.000002979 0.000004309 0.000000484 39 6 0.000002147 0.000001063 0.000002521 40 6 -0.000000561 0.000000663 0.000004905 41 6 -0.000003155 0.000008536 0.000010440 42 1 0.000003299 0.000000950 -0.000000905 43 1 0.000000397 0.000000866 0.000000461 44 1 -0.000000575 0.000000165 0.000000048 45 1 -0.000000538 0.000000397 0.000001372 46 1 -0.000008289 0.000003029 0.000006994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062483 RMS 0.000011704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033652 RMS 0.000007717 Search for a saddle point. Step number 83 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 54 68 69 70 71 72 73 74 76 77 78 79 80 81 82 83 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02020 0.00011 0.00195 0.00290 0.00427 Eigenvalues --- 0.00680 0.01005 0.01201 0.01492 0.01529 Eigenvalues --- 0.01674 0.01755 0.01885 0.01939 0.02016 Eigenvalues --- 0.02096 0.02115 0.02127 0.02134 0.02142 Eigenvalues --- 0.02151 0.02153 0.02156 0.02158 0.02168 Eigenvalues --- 0.02176 0.02235 0.02243 0.02299 0.02317 Eigenvalues --- 0.02341 0.02552 0.02745 0.03377 0.03615 Eigenvalues --- 0.04759 0.05092 0.05650 0.06381 0.06745 Eigenvalues --- 0.07270 0.07913 0.08108 0.09235 0.10167 Eigenvalues --- 0.10196 0.10635 0.10644 0.13620 0.15605 Eigenvalues --- 0.15962 0.15994 0.15994 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16012 Eigenvalues --- 0.16014 0.16027 0.16029 0.16041 0.16065 Eigenvalues --- 0.16108 0.16348 0.18092 0.19948 0.21027 Eigenvalues --- 0.22001 0.22011 0.22036 0.22044 0.23550 Eigenvalues --- 0.23864 0.24702 0.24928 0.25137 0.25214 Eigenvalues --- 0.25676 0.27157 0.28430 0.29443 0.31516 Eigenvalues --- 0.31954 0.32650 0.34395 0.34431 0.34443 Eigenvalues --- 0.34453 0.34464 0.34471 0.34756 0.34761 Eigenvalues --- 0.34778 0.34786 0.34890 0.35149 0.35154 Eigenvalues --- 0.35175 0.35179 0.35183 0.35188 0.35199 Eigenvalues --- 0.35299 0.35479 0.36119 0.36213 0.37634 Eigenvalues --- 0.39526 0.40328 0.41081 0.41642 0.41749 Eigenvalues --- 0.42043 0.42219 0.45092 0.45341 0.45698 Eigenvalues --- 0.45931 0.46393 0.46413 0.46470 0.46724 Eigenvalues --- 0.47419 0.54908 0.55351 0.61858 0.65032 Eigenvalues --- 0.96875 0.97765 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D13 D14 1 -0.72510 -0.28119 -0.22624 0.22073 0.20921 A24 D6 D25 D28 A23 1 -0.18823 -0.18506 0.13114 0.12152 0.10318 RFO step: Lambda0=4.152713364D-10 Lambda=-2.59528693D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00310554 RMS(Int)= 0.00001477 Iteration 2 RMS(Cart)= 0.00001818 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69152 0.00002 0.00000 0.00025 0.00025 2.69177 R2 3.51142 0.00001 0.00000 -0.00248 -0.00248 3.50894 R3 2.05789 -0.00000 0.00000 0.00002 0.00002 2.05791 R4 2.85830 -0.00001 0.00000 -0.00002 -0.00002 2.85828 R5 2.67787 -0.00002 0.00000 0.00018 0.00018 2.67805 R6 2.05849 -0.00000 0.00000 -0.00003 -0.00003 2.05847 R7 2.59906 -0.00002 0.00000 -0.00037 -0.00037 2.59870 R8 2.06218 -0.00000 0.00000 -0.00001 -0.00001 2.06217 R9 6.55101 0.00000 0.00000 0.00914 0.00914 6.56015 R10 2.06128 -0.00000 0.00000 -0.00001 -0.00001 2.06127 R11 2.74734 0.00001 0.00000 0.00016 0.00016 2.74750 R12 2.39431 -0.00003 0.00000 0.00007 0.00007 2.39438 R13 2.67105 -0.00002 0.00000 -0.00017 -0.00017 2.67088 R14 2.81543 0.00001 0.00000 0.00012 0.00012 2.81555 R15 2.29796 0.00001 0.00000 0.00004 0.00004 2.29801 R16 2.54376 0.00002 0.00000 -0.00003 -0.00003 2.54373 R17 2.71670 0.00001 0.00000 0.00008 0.00008 2.71677 R18 2.06019 0.00000 0.00000 0.00001 0.00001 2.06021 R19 2.06606 -0.00000 0.00000 -0.00002 -0.00002 2.06604 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.32088 -0.00001 0.00000 -0.00002 -0.00002 2.32086 R22 2.58015 -0.00002 0.00000 -0.00004 -0.00004 2.58011 R23 2.70618 -0.00002 0.00000 -0.00014 -0.00014 2.70604 R24 2.06182 -0.00000 0.00000 -0.00001 -0.00001 2.06181 R25 2.06619 0.00000 0.00000 0.00003 0.00003 2.06622 R26 2.06966 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R27 2.66438 0.00001 0.00000 -0.00001 -0.00001 2.66437 R28 2.66531 0.00000 0.00000 -0.00000 -0.00000 2.66530 R29 2.62709 0.00000 0.00000 0.00004 0.00004 2.62713 R30 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R31 2.64147 -0.00000 0.00000 -0.00002 -0.00002 2.64146 R32 2.05248 0.00000 0.00000 0.00000 0.00000 2.05249 R33 2.64126 0.00000 0.00000 0.00000 0.00000 2.64127 R34 2.05359 0.00000 0.00000 -0.00000 -0.00000 2.05358 R35 2.62855 0.00000 0.00000 0.00001 0.00001 2.62856 R36 2.05317 -0.00000 0.00000 -0.00000 -0.00000 2.05317 R37 2.05312 -0.00000 0.00000 0.00002 0.00002 2.05315 R38 2.64609 -0.00002 0.00000 -0.00011 -0.00011 2.64598 R39 2.65793 0.00000 0.00000 0.00000 0.00000 2.65793 R40 2.63783 0.00000 0.00000 0.00002 0.00002 2.63784 R41 2.04717 -0.00001 0.00000 0.00001 0.00001 2.04718 R42 2.63536 -0.00000 0.00000 0.00000 0.00000 2.63537 R43 2.05319 -0.00000 0.00000 -0.00000 -0.00000 2.05319 R44 2.63749 -0.00000 0.00000 0.00000 0.00000 2.63749 R45 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 R46 2.63390 -0.00000 0.00000 -0.00001 -0.00001 2.63389 R47 2.05434 0.00000 0.00000 0.00000 0.00000 2.05434 R48 2.05576 -0.00000 0.00000 -0.00001 -0.00001 2.05575 A1 1.71341 -0.00001 0.00000 -0.00033 -0.00033 1.71308 A2 1.89335 0.00001 0.00000 -0.00008 -0.00008 1.89327 A3 2.27288 -0.00000 0.00000 -0.00041 -0.00041 2.27247 A4 1.71556 -0.00000 0.00000 0.00007 0.00008 1.71563 A5 1.88907 0.00002 0.00000 0.00110 0.00109 1.89017 A6 1.89238 -0.00001 0.00000 -0.00013 -0.00013 1.89225 A7 2.29438 0.00000 0.00000 0.00020 0.00020 2.29458 A8 1.95288 -0.00000 0.00000 -0.00015 -0.00015 1.95274 A9 1.97406 -0.00000 0.00000 -0.00002 -0.00003 1.97404 A10 2.31699 -0.00000 0.00000 0.00041 0.00041 2.31740 A11 1.96626 0.00000 0.00000 -0.00014 -0.00014 1.96611 A12 1.98966 -0.00000 0.00000 -0.00016 -0.00017 1.98950 A13 1.20101 0.00001 0.00000 -0.00142 -0.00142 1.19958 A14 2.00091 -0.00000 0.00000 -0.00017 -0.00017 2.00074 A15 2.28823 0.00002 0.00000 0.00039 0.00039 2.28862 A16 1.80992 -0.00001 0.00000 0.00141 0.00141 1.81133 A17 1.84718 -0.00000 0.00000 -0.00047 -0.00047 1.84671 A18 1.98539 -0.00001 0.00000 -0.00011 -0.00011 1.98528 A19 1.66271 -0.00001 0.00000 -0.00220 -0.00220 1.66051 A20 1.31116 0.00003 0.00000 -0.00026 -0.00027 1.31090 A21 2.95957 0.00001 0.00000 -0.00191 -0.00192 2.95765 A22 2.13550 0.00002 0.00000 0.00087 0.00086 2.13637 A23 1.85854 0.00001 0.00000 0.00017 0.00017 1.85871 A24 2.28527 -0.00003 0.00000 -0.00108 -0.00108 2.28418 A25 2.18893 -0.00000 0.00000 -0.00039 -0.00039 2.18854 A26 1.93873 0.00000 0.00000 0.00027 0.00027 1.93901 A27 2.15532 0.00000 0.00000 0.00012 0.00012 2.15544 A28 2.00670 0.00003 0.00000 0.00026 0.00026 2.00696 A29 1.83656 0.00001 0.00000 0.00008 0.00008 1.83664 A30 1.93067 0.00000 0.00000 0.00001 0.00001 1.93067 A31 1.93075 0.00000 0.00000 -0.00001 -0.00001 1.93074 A32 1.93123 -0.00000 0.00000 -0.00001 -0.00001 1.93123 A33 1.93130 -0.00000 0.00000 -0.00005 -0.00005 1.93126 A34 1.90298 -0.00000 0.00000 -0.00002 -0.00002 1.90296 A35 2.18076 -0.00000 0.00000 0.00010 0.00010 2.18086 A36 1.94958 -0.00000 0.00000 -0.00015 -0.00015 1.94943 A37 2.15201 0.00000 0.00000 0.00004 0.00004 2.15205 A38 2.00282 -0.00003 0.00000 -0.00034 -0.00034 2.00248 A39 1.83975 -0.00001 0.00000 -0.00009 -0.00009 1.83966 A40 1.93853 -0.00000 0.00000 -0.00005 -0.00005 1.93847 A41 1.93832 -0.00000 0.00000 -0.00004 -0.00004 1.93828 A42 1.92897 0.00000 0.00000 0.00003 0.00003 1.92900 A43 1.92213 0.00000 0.00000 0.00011 0.00011 1.92224 A44 1.89611 0.00000 0.00000 0.00005 0.00005 1.89615 A45 2.12459 -0.00001 0.00000 0.00008 0.00008 2.12467 A46 2.08485 0.00001 0.00000 -0.00004 -0.00004 2.08481 A47 2.06891 -0.00001 0.00000 -0.00005 -0.00005 2.06887 A48 2.10455 0.00000 0.00000 0.00002 0.00002 2.10457 A49 2.07952 -0.00000 0.00000 0.00000 0.00000 2.07953 A50 2.09866 -0.00000 0.00000 -0.00002 -0.00002 2.09864 A51 2.09780 -0.00000 0.00000 0.00001 0.00001 2.09781 A52 2.08911 0.00000 0.00000 -0.00000 -0.00000 2.08911 A53 2.09627 0.00000 0.00000 -0.00001 -0.00001 2.09627 A54 2.09330 -0.00000 0.00000 -0.00001 -0.00001 2.09328 A55 2.09489 0.00000 0.00000 0.00001 0.00001 2.09489 A56 2.09496 0.00000 0.00000 0.00001 0.00001 2.09497 A57 2.09491 0.00000 0.00000 -0.00001 -0.00001 2.09491 A58 2.09717 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A59 2.09107 -0.00000 0.00000 0.00001 0.00001 2.09108 A60 2.10649 0.00000 0.00000 0.00004 0.00004 2.10652 A61 2.08109 0.00000 0.00000 -0.00002 -0.00002 2.08107 A62 2.09513 -0.00000 0.00000 -0.00002 -0.00002 2.09512 A63 2.20943 -0.00000 0.00000 -0.00020 -0.00020 2.20924 A64 2.00920 0.00000 0.00000 0.00011 0.00011 2.00931 A65 2.06261 0.00000 0.00000 0.00008 0.00008 2.06269 A66 2.10284 0.00000 0.00000 -0.00005 -0.00005 2.10279 A67 2.11184 -0.00001 0.00000 -0.00000 -0.00000 2.11184 A68 2.06843 0.00001 0.00000 0.00006 0.00006 2.06849 A69 2.10862 0.00000 0.00000 0.00001 0.00001 2.10863 A70 2.07697 -0.00000 0.00000 -0.00001 -0.00001 2.07695 A71 2.09760 -0.00000 0.00000 0.00000 0.00000 2.09761 A72 2.08208 -0.00000 0.00000 0.00001 0.00001 2.08209 A73 2.10102 0.00000 0.00000 0.00001 0.00001 2.10103 A74 2.10003 0.00000 0.00000 -0.00001 -0.00001 2.10002 A75 2.09265 -0.00000 0.00000 -0.00002 -0.00002 2.09263 A76 2.10126 0.00000 0.00000 0.00000 0.00000 2.10127 A77 2.08912 0.00000 0.00000 0.00002 0.00002 2.08914 A78 2.11727 0.00000 0.00000 -0.00003 -0.00003 2.11724 A79 2.08148 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-2.42536 D18 0.64764 0.00001 0.00000 -0.00006 -0.00006 0.64758 D19 0.44927 -0.00001 0.00000 0.00111 0.00111 0.45038 D20 -2.52587 0.00000 0.00000 0.00031 0.00031 -2.52556 D21 -3.10054 -0.00002 0.00000 0.00114 0.00114 -3.09940 D22 0.20750 -0.00001 0.00000 0.00034 0.00034 0.20784 D23 -1.08806 0.00000 0.00000 -0.00027 -0.00027 -1.08833 D24 -2.76069 0.00001 0.00000 -0.00135 -0.00135 -2.76204 D25 0.53295 0.00000 0.00000 -0.00227 -0.00227 0.53068 D26 1.88537 -0.00001 0.00000 0.00055 0.00055 1.88592 D27 0.21274 -0.00001 0.00000 -0.00053 -0.00053 0.21221 D28 -2.77680 -0.00001 0.00000 -0.00145 -0.00146 -2.77825 D29 0.62722 0.00000 0.00000 -0.00085 -0.00085 0.62637 D30 -2.58631 0.00001 0.00000 0.00009 0.00011 -2.58620 D31 2.57251 0.00000 0.00000 -0.00164 -0.00164 2.57087 D32 -0.64101 0.00001 0.00000 -0.00070 -0.00069 -0.64170 D33 -1.61613 -0.00001 0.00000 -0.00132 -0.00132 -1.61745 D34 1.45353 -0.00001 0.00000 -0.00038 -0.00037 1.45317 D35 0.50197 0.00001 0.00000 0.00148 0.00148 0.50345 D36 -2.74662 -0.00000 0.00000 0.00138 0.00138 -2.74523 D37 1.81896 0.00001 0.00000 -0.00077 -0.00077 1.81819 D38 -1.42962 0.00000 0.00000 -0.00087 -0.00087 -1.43050 D39 -2.48864 0.00000 0.00000 0.00057 0.00057 -2.48806 D40 0.54596 -0.00001 0.00000 0.00047 0.00047 0.54644 D41 0.40300 0.00000 0.00000 0.00241 0.00241 0.40542 D42 -2.63067 0.00000 0.00000 0.00312 0.00312 -2.62755 D43 0.00919 -0.00000 0.00000 0.01217 0.01217 0.02137 D44 -3.02448 -0.00000 0.00000 0.01288 0.01288 -3.01160 D45 -1.65679 -0.00001 0.00000 -0.00179 -0.00179 -1.65858 D46 1.52758 -0.00000 0.00000 -0.00138 -0.00138 1.52621 D47 -1.25035 -0.00001 0.00000 -0.01178 -0.01178 -1.26213 D48 1.93402 0.00000 0.00000 -0.01137 -0.01137 1.92265 D49 -0.34966 -0.00001 0.00000 -0.00248 -0.00248 -0.35214 D50 2.81286 -0.00001 0.00000 -0.00248 -0.00249 2.81038 D51 2.69690 -0.00001 0.00000 -0.00305 -0.00305 2.69385 D52 -0.42376 -0.00001 0.00000 -0.00306 -0.00306 -0.42682 D53 3.11980 -0.00000 0.00000 -0.00035 -0.00035 3.11945 D54 -0.00134 -0.00000 0.00000 -0.00035 -0.00035 -0.00169 D55 3.12880 0.00000 0.00000 0.00071 0.00071 3.12952 D56 -1.06811 0.00000 0.00000 0.00076 0.00076 -1.06735 D57 1.04240 0.00000 0.00000 0.00073 0.00073 1.04313 D58 3.09455 -0.00000 0.00000 -0.00013 -0.00013 3.09442 D59 -0.00508 0.00000 0.00000 0.00027 0.00027 -0.00482 D60 -3.06042 -0.00001 0.00000 -0.00097 -0.00097 -3.06139 D61 -0.97077 -0.00001 0.00000 -0.00102 -0.00102 -0.97179 D62 1.14143 -0.00001 0.00000 -0.00103 -0.00103 1.14040 D63 3.04328 -0.00001 0.00000 0.00010 0.00010 3.04339 D64 -0.06633 -0.00001 0.00000 -0.00002 -0.00002 -0.06636 D65 0.00774 0.00000 0.00000 0.00020 0.00020 0.00794 D66 -3.10188 0.00000 0.00000 0.00008 0.00008 -3.10180 D67 -3.06609 0.00001 0.00000 -0.00003 -0.00003 -3.06612 D68 0.10871 0.00001 0.00000 -0.00015 -0.00015 0.10857 D69 -0.02807 -0.00000 0.00000 -0.00012 -0.00012 -0.02819 D70 -3.13645 -0.00000 0.00000 -0.00024 -0.00024 -3.13669 D71 0.01150 -0.00000 0.00000 -0.00022 -0.00022 0.01128 D72 -3.13142 -0.00000 0.00000 -0.00010 -0.00010 -3.13152 D73 3.12077 -0.00000 0.00000 -0.00009 -0.00009 3.12068 D74 -0.02216 -0.00000 0.00000 0.00003 0.00003 -0.02213 D75 -0.01081 0.00000 0.00000 0.00014 0.00014 -0.01067 D76 3.14061 0.00000 0.00000 0.00004 0.00004 3.14065 D77 3.13212 0.00000 0.00000 0.00002 0.00002 3.13214 D78 0.00035 -0.00000 0.00000 -0.00008 -0.00008 0.00027 D79 -0.00943 -0.00000 0.00000 -0.00005 -0.00005 -0.00948 D80 3.14125 0.00000 0.00000 -0.00009 -0.00009 3.14116 D81 3.12234 -0.00000 0.00000 0.00005 0.00005 3.12239 D82 -0.01017 0.00000 0.00000 0.00002 0.00002 -0.01016 D83 0.02910 0.00000 0.00000 0.00004 0.00004 0.02914 D84 3.13721 0.00000 0.00000 0.00016 0.00016 3.13738 D85 -3.12155 0.00000 0.00000 0.00008 0.00008 -3.12147 D86 -0.01343 -0.00000 0.00000 0.00020 0.00020 -0.01323 D87 3.08483 0.00001 0.00000 0.00001 0.00001 3.08484 D88 -0.04366 0.00000 0.00000 -0.00021 -0.00021 -0.04387 D89 0.01369 -0.00000 0.00000 0.00009 0.00009 0.01378 D90 -3.11480 -0.00001 0.00000 -0.00014 -0.00014 -3.11493 D91 -3.10663 -0.00001 0.00000 -0.00002 -0.00002 -3.10665 D92 0.03590 -0.00000 0.00000 0.00007 0.00007 0.03597 D93 -0.02750 -0.00000 0.00000 -0.00010 -0.00010 -0.02759 D94 3.11503 0.00000 0.00000 -0.00001 -0.00001 3.11502 D95 0.00347 0.00000 0.00000 -0.00006 -0.00006 0.00341 D96 -3.13783 -0.00000 0.00000 -0.00007 -0.00007 -3.13789 D97 3.13228 0.00001 0.00000 0.00016 0.00016 3.13244 D98 -0.00902 0.00000 0.00000 0.00015 0.00015 -0.00887 D99 -0.00741 0.00000 0.00000 0.00004 0.00004 -0.00737 D100 -3.13810 -0.00000 0.00000 0.00003 0.00003 -3.13807 D101 3.13388 0.00000 0.00000 0.00004 0.00004 3.13392 D102 0.00319 0.00000 0.00000 0.00003 0.00003 0.00322 D103 -0.00615 -0.00000 0.00000 -0.00004 -0.00004 -0.00619 D104 -3.12906 -0.00000 0.00000 -0.00000 -0.00000 -3.12906 D105 3.12455 -0.00000 0.00000 -0.00003 -0.00003 3.12451 D106 0.00163 -0.00000 0.00000 0.00001 0.00001 0.00164 D107 0.02398 0.00000 0.00000 0.00007 0.00007 0.02405 D108 -3.11855 -0.00000 0.00000 -0.00001 -0.00001 -3.11857 D109 -3.13616 0.00000 0.00000 0.00003 0.00003 -3.13613 D110 0.00449 -0.00000 0.00000 -0.00006 -0.00006 0.00443 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.012226 0.001800 NO RMS Displacement 0.003102 0.001200 NO Predicted change in Energy=-1.297574D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420277 -0.222926 -0.367671 2 6 0 0.306152 -0.676838 0.977662 3 6 0 1.247117 -0.720357 2.036454 4 6 0 2.375052 0.015596 2.314358 5 6 0 2.708859 -1.720977 -0.672961 6 6 0 1.496297 -1.590099 -1.016456 7 6 0 0.617519 -2.463758 -1.843707 8 8 0 -0.595497 -2.512051 -1.772680 9 8 0 1.343781 -3.228776 -2.679912 10 6 0 0.578236 -4.127685 -3.500129 11 1 0 1.312009 -4.650814 -4.113708 12 1 0 0.020285 -4.834265 -2.879847 13 1 0 -0.123952 -3.572700 -4.127913 14 6 0 4.016684 -1.659274 -0.140616 15 8 0 4.854781 -0.809440 -0.429970 16 8 0 4.266328 -2.700361 0.706702 17 6 0 5.595909 -2.735430 1.237301 18 1 0 5.652436 -3.658112 1.816856 19 1 0 6.339109 -2.740337 0.435339 20 1 0 5.784392 -1.871854 1.883988 21 1 0 3.085351 -0.475189 2.980991 22 6 0 2.715208 1.396042 2.010172 23 6 0 1.726193 2.392859 1.883294 24 6 0 2.082996 3.724980 1.707645 25 6 0 3.430968 4.088880 1.641380 26 6 0 4.423807 3.112863 1.764767 27 6 0 4.070935 1.782320 1.964621 28 1 0 4.842462 1.022904 2.056637 29 1 0 5.472672 3.391632 1.713403 30 1 0 3.706802 5.130870 1.503137 31 1 0 1.309317 4.482325 1.620909 32 1 0 0.680650 2.111975 1.954279 33 1 0 1.118284 -1.594010 2.677522 34 1 0 -0.504655 -1.394475 1.096624 35 1 0 -0.496055 -0.479301 -0.897316 36 6 0 0.937511 1.088842 -0.914939 37 6 0 2.272918 1.411735 -1.185079 38 6 0 2.602480 2.642872 -1.754457 39 6 0 1.612496 3.575858 -2.061557 40 6 0 0.276878 3.264898 -1.801921 41 6 0 -0.053838 2.029248 -1.248330 42 1 0 -1.098975 1.786339 -1.069113 43 1 0 -0.510268 3.974216 -2.044976 44 1 0 1.876801 4.531112 -2.507820 45 1 0 3.646112 2.867024 -1.957115 46 1 0 3.070849 0.711407 -0.969607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424423 0.000000 3 C 2.590545 1.417163 0.000000 4 C 3.327359 2.558626 1.375171 0.000000 5 C 2.752267 3.096415 3.237107 3.471482 0.000000 6 C 1.856853 2.495395 3.184148 3.800629 1.267054 7 C 2.690523 3.354125 4.300173 5.150303 2.509197 8 O 2.871575 3.427150 4.595095 5.649517 3.571267 9 O 3.903134 4.578964 5.342810 6.044188 2.857402 10 C 5.008432 5.659769 6.535368 7.362308 4.280733 11 H 5.868064 6.536534 7.299123 8.014080 4.730103 12 H 5.266448 5.678582 6.526819 7.486377 4.668119 13 H 5.065234 5.885397 6.929294 7.786125 4.836361 14 C 3.879277 3.997971 3.645778 3.395150 1.413366 15 O 4.473557 4.763301 4.371089 3.789601 2.344125 16 O 4.699370 4.455453 3.847634 3.679390 2.299646 17 C 5.972921 5.682143 4.859131 4.370597 3.607392 18 H 6.629340 6.178591 5.299571 4.948220 4.314664 19 H 6.481879 6.399117 5.707211 5.180697 3.930157 20 H 6.046707 5.679842 4.683594 3.920623 4.002456 21 H 4.287166 3.431900 2.081192 1.090777 3.878802 22 C 3.679933 3.341626 2.575874 1.453914 4.112792 23 C 3.689795 3.501389 3.153583 2.501642 4.942036 24 C 4.759993 4.802713 4.535177 3.770003 5.976407 25 C 5.629584 5.737340 5.296607 4.261396 6.295400 26 C 5.630545 5.651235 4.985855 3.753999 5.678872 27 C 4.773667 4.603817 3.773923 2.473792 4.591860 28 H 5.194716 4.963005 3.995731 2.677536 4.419485 29 H 6.551534 6.617151 5.904924 4.621040 6.282688 30 H 6.554716 6.750557 6.369563 5.347678 7.258037 31 H 5.185000 5.295004 5.219622 4.644171 6.760290 32 H 3.303181 2.978508 2.889593 2.719460 5.070261 33 H 3.411786 2.095300 1.091253 2.074171 3.711036 34 H 2.090977 1.089294 2.099148 3.429852 3.683030 35 H 1.088998 2.048927 3.421077 4.336246 3.444353 36 C 1.512537 2.664241 3.475598 3.694149 3.330362 37 C 2.602412 3.592737 3.997044 3.769044 3.204090 38 C 3.859791 4.874226 5.245887 4.848665 4.497125 39 C 4.326822 5.387839 5.948501 5.692590 5.584503 40 C 3.773930 4.823300 5.617539 5.648366 5.661098 41 C 2.464271 3.522433 4.476899 4.758891 4.693371 42 H 2.614821 3.497272 4.629495 5.162583 5.192090 43 H 4.614680 5.606710 6.464171 6.557403 6.684342 44 H 5.413185 6.460516 6.973153 6.625068 6.568687 45 H 4.741322 5.685702 5.879887 5.290720 4.855641 46 H 2.874167 3.655493 3.796360 3.428222 2.476999 6 7 8 9 10 6 C 0.000000 7 C 1.489924 0.000000 8 O 2.407794 1.216053 0.000000 9 O 2.340003 1.346086 2.257779 0.000000 10 C 3.667535 2.348176 2.640455 1.437655 0.000000 11 H 4.358316 3.227760 3.700446 2.019647 1.090214 12 H 4.021872 2.655104 2.645313 2.090265 1.093304 13 H 4.029526 2.645209 2.625729 2.090271 1.093248 14 C 2.669126 3.886133 4.966193 4.006965 5.403916 15 O 3.497543 4.763381 5.865772 4.821052 6.222978 16 O 3.446017 4.458068 5.460782 4.504405 5.773795 17 C 4.816433 5.860954 6.887917 5.802460 7.039791 18 H 5.438550 6.338500 7.296224 6.242576 7.364668 19 H 5.184938 6.164992 7.281224 5.907340 7.113389 20 H 5.184566 6.398643 7.381332 6.510718 7.821864 21 H 4.443838 5.772548 6.347822 6.531549 7.850559 22 C 4.423037 5.843864 6.367412 6.728050 8.089600 23 C 4.932073 6.221448 6.543281 7.250646 8.533261 24 C 6.001250 7.284243 7.628076 8.255412 9.541989 25 C 6.561847 7.937152 8.452249 8.750886 10.103719 26 C 6.198659 7.655561 8.327462 8.334154 9.743362 27 C 5.185440 6.667729 7.361021 7.356639 8.774428 28 H 5.241040 6.724554 7.531997 7.263088 8.694241 29 H 6.934070 8.397091 9.155814 8.954259 10.376731 30 H 7.510399 8.855699 9.362425 9.641859 10.979136 31 H 6.623064 7.792959 8.004128 8.829458 10.044490 32 H 4.816211 5.946933 6.074569 7.102049 8.288209 33 H 3.713270 4.631278 4.856351 5.605837 6.698845 34 H 2.916707 3.323881 3.080606 4.587331 5.456485 35 H 2.284191 2.464502 2.215451 3.757959 4.608627 36 C 2.738480 3.685915 4.006528 4.682095 5.833048 37 C 3.105250 4.265393 4.895833 4.963080 6.238315 38 C 4.436928 5.479572 6.066352 6.075940 7.279106 39 C 5.271892 6.124900 6.482385 6.837954 7.904667 40 C 5.067043 5.738927 5.842519 6.639047 7.591114 41 C 3.944154 4.581735 4.603448 5.625796 6.586193 42 H 4.258936 4.648620 4.384593 5.806299 6.610488 43 H 6.003812 6.539107 6.492540 7.464833 8.303199 44 H 6.311749 7.138280 7.500589 7.780076 8.811681 45 H 5.037111 6.132085 6.852716 6.556061 7.792221 46 H 2.788967 4.106647 4.947494 4.629573 6.002789 11 12 13 14 15 11 H 0.000000 12 H 1.795722 0.000000 13 H 1.795694 1.780455 0.000000 14 C 5.661275 5.792681 6.058433 0.000000 15 O 6.393536 6.750811 6.789563 1.228148 0.000000 16 O 5.980687 5.953634 6.588554 1.365333 2.283392 17 C 7.117148 7.241795 7.886911 2.355997 2.653017 18 H 7.415952 7.427212 8.289405 3.240792 3.714756 19 H 7.043826 7.436567 7.955329 2.625658 2.584637 20 H 7.981052 8.043316 8.599091 2.696109 2.710591 21 H 8.421125 7.921212 8.392302 3.466103 3.857106 22 C 8.719825 8.366100 8.391980 3.956600 3.923802 23 C 9.260070 8.822071 8.668652 5.075661 5.039243 24 C 10.229198 9.927766 9.601067 6.012105 5.728277 25 C 10.676763 10.568669 10.228490 6.046473 5.505568 26 C 10.223231 10.203935 10.005126 5.154564 4.515205 27 C 9.270543 9.146356 9.131937 4.034790 3.614651 28 H 9.095511 9.051447 9.166979 3.564254 3.088827 29 H 10.767882 10.885396 10.674507 5.573952 4.756559 30 H 11.531059 11.493688 11.051494 6.993139 6.351539 31 H 10.784251 10.426756 9.999332 6.939167 6.691726 32 H 9.107931 8.488528 8.363969 5.453442 5.625183 33 H 7.449992 6.526040 7.195298 4.043128 4.922750 34 H 6.407150 5.283942 5.673217 4.695038 5.603241 35 H 5.569183 4.812769 4.488244 4.725436 5.381343 36 C 6.581491 6.307564 5.760198 4.199169 4.379917 37 C 6.801082 6.852671 6.264970 3.682759 3.488528 38 C 7.773625 7.990107 7.190276 4.807589 4.329617 39 C 8.484088 8.598540 7.641135 6.072622 5.692568 40 C 8.311098 8.174607 7.233508 6.402620 6.280102 41 C 7.395888 7.055150 6.299105 5.603692 5.729084 42 H 7.517935 6.954415 6.247097 6.237332 6.526391 43 H 9.054915 8.863850 7.838610 7.473693 7.367182 44 H 9.338395 9.554859 8.502910 6.964454 6.458120 45 H 8.161913 8.562003 7.771473 4.891254 4.160462 46 H 6.460054 6.611311 6.207674 2.683646 2.405535 16 17 18 19 20 16 O 0.000000 17 C 1.431974 0.000000 18 H 2.017677 1.091064 0.000000 19 H 2.090850 1.093395 1.795110 0.000000 20 H 2.092115 1.095214 1.792383 1.777795 0.000000 21 H 3.393891 3.801585 4.251604 4.711494 3.230931 22 C 4.570069 5.095570 5.848859 5.720349 4.484971 23 C 5.811845 6.456885 7.213463 7.051614 5.886999 24 C 6.859580 7.368763 8.201394 7.844334 6.712375 25 C 6.904002 7.170876 8.061116 7.519975 6.413097 26 C 5.910828 5.987869 6.881740 6.300453 5.168444 27 C 4.659932 4.823340 5.667564 5.285616 4.036759 28 H 4.002119 3.919702 4.756623 4.362400 3.049043 29 H 6.291351 6.146767 7.052794 6.323385 5.275467 30 H 7.891486 8.094323 9.007225 8.368102 7.314340 31 H 7.821168 8.403453 9.228640 8.880947 7.776317 32 H 6.129610 6.940546 7.617838 7.607251 6.474876 33 H 3.875349 4.840063 5.055670 5.796418 4.741251 34 H 4.961820 6.247786 6.599436 7.006122 6.356095 35 H 5.494204 6.838036 7.434750 7.321729 7.008486 36 C 5.298000 6.399833 7.226810 6.757449 6.331822 37 C 4.945893 5.840306 6.792356 6.033188 5.703646 38 C 6.113578 6.843783 7.858683 6.909163 6.614045 39 C 7.355067 8.159804 9.148416 8.274640 7.915151 40 C 7.602185 8.575133 9.482628 8.821497 8.384799 41 C 6.697401 7.797446 8.619918 8.151898 7.688624 42 H 7.215987 8.401632 9.140700 8.836246 8.335702 43 H 8.656650 9.647699 10.542538 9.907126 9.446483 44 H 8.266631 8.981109 10.001081 9.024873 8.692250 45 H 6.202932 6.737470 7.800358 6.664725 6.463999 46 H 3.984889 4.809060 5.789789 4.956806 4.709517 21 22 23 24 25 21 H 0.000000 22 C 2.140327 0.000000 23 C 3.358266 1.409926 0.000000 24 C 4.501949 2.432111 1.390219 0.000000 25 C 4.769144 2.810639 2.416871 1.397799 0.000000 26 C 4.018057 2.434545 2.794563 2.420195 1.397699 27 C 2.664719 1.410418 2.424291 2.791391 2.415422 28 H 2.487198 2.160232 3.408512 3.877842 3.400730 29 H 4.717879 3.416732 3.881046 3.406032 2.158679 30 H 5.830793 3.897343 3.400594 2.157567 1.086710 31 H 5.438848 3.413678 2.146742 1.086129 2.157921 32 H 3.678335 2.157571 1.084940 2.151555 3.401515 33 H 2.283245 3.454842 4.110410 5.492083 6.222325 34 H 4.157411 4.357645 4.465358 5.768717 6.771489 35 H 5.278992 4.720446 4.573782 5.577930 6.537183 36 C 4.715684 3.436692 3.186312 3.890926 4.663938 37 C 4.645069 3.225755 3.267480 3.708777 4.061657 38 C 5.690337 3.967332 3.750148 3.664283 3.782728 39 C 6.633821 4.748321 4.119983 3.801381 4.157136 40 C 6.689695 4.895930 4.054846 3.973763 4.741682 41 C 5.832141 4.322777 3.620468 4.022357 4.973568 42 H 6.247114 4.917552 4.131119 4.646897 5.759240 43 H 7.614856 5.787478 4.788920 4.568294 5.397751 44 H 7.526665 5.562719 4.886378 4.296802 4.452736 45 H 5.989135 4.332406 4.319683 4.075523 3.806361 46 H 4.124978 3.078033 3.574132 4.150319 4.284187 26 27 28 29 30 26 C 0.000000 27 C 1.390973 0.000000 28 H 2.151369 1.086478 0.000000 29 H 1.086493 2.148921 2.475045 0.000000 30 H 2.157521 3.399757 4.297845 2.487460 0.000000 31 H 3.405315 3.877460 4.963927 4.304845 2.486446 32 H 3.879294 3.406290 4.303166 4.965785 4.298238 33 H 5.823595 4.541583 4.593826 6.689308 7.300932 34 H 6.712097 5.637505 5.946175 7.682165 7.777001 35 H 6.647961 5.844913 6.283488 7.577973 7.409467 36 C 4.840635 4.311742 4.907469 5.725269 5.463886 37 C 4.027624 3.645656 4.154812 4.749697 4.807753 38 C 3.990371 4.090042 4.708104 4.563408 4.245182 39 C 4.770597 5.046862 5.823210 5.402335 4.417151 40 C 5.471874 5.547949 6.384321 6.274539 5.115627 41 C 5.504751 5.234288 5.992435 6.416406 5.597592 42 H 6.347572 5.994290 6.756760 7.314773 6.395142 43 H 6.292947 6.470603 7.361059 7.089456 5.631220 44 H 5.172395 5.689710 6.475873 5.661044 4.449313 45 H 3.810204 4.091097 4.576269 4.133309 4.135459 46 H 3.882563 3.279743 3.520482 4.488976 5.103974 31 32 33 34 35 31 H 0.000000 32 H 2.474857 0.000000 33 H 6.170475 3.801175 0.000000 34 H 6.172693 3.799435 2.274419 0.000000 35 H 5.849663 4.028764 4.077761 2.193949 0.000000 36 C 4.252586 3.056990 4.487332 3.506150 2.124734 37 C 4.269733 3.589042 5.028654 4.560251 3.365418 38 C 4.055730 4.210701 6.308442 5.838075 4.481470 39 C 3.804492 4.374726 7.030693 6.257846 4.716541 40 C 3.776748 3.949848 6.662008 5.542752 3.928710 41 C 4.013516 3.286794 5.469385 4.174197 2.571300 42 H 4.506043 3.523351 5.511829 3.893740 2.350777 43 H 4.124049 4.569493 7.480595 6.220331 4.599037 44 H 4.167832 5.214722 8.061032 7.333207 5.773076 45 H 4.568595 4.966192 6.911627 6.686894 5.429421 46 H 4.902407 4.027872 4.735926 4.635544 3.761092 36 37 38 39 40 36 C 0.000000 37 C 1.400195 0.000000 38 C 2.427328 1.395887 0.000000 39 C 2.820564 2.426479 1.394576 0.000000 40 C 2.440982 2.792648 2.407820 1.395701 0.000000 41 C 1.406515 2.408135 2.772855 2.414541 1.393796 42 H 2.158135 3.394618 3.860584 3.396968 2.148514 43 H 3.420297 3.879672 3.397952 2.159882 1.087110 44 H 3.907526 3.411314 2.158614 1.086977 2.159016 45 H 3.403612 2.144660 1.086500 2.156142 3.396193 46 H 2.167158 1.083320 2.136801 3.394736 3.875479 41 42 43 44 45 41 C 0.000000 42 H 1.087858 0.000000 43 H 2.150785 2.466919 0.000000 44 H 3.401912 4.296382 2.494486 0.000000 45 H 3.859258 4.946945 4.302219 2.490567 0.000000 46 H 3.402655 4.307297 4.962534 4.287423 2.439833 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.703206 1.281487 1.015055 2 6 0 -0.598729 0.462518 2.175811 3 6 0 -0.040154 -0.825609 2.368358 4 6 0 0.944093 -1.524740 1.709899 5 6 0 -1.738138 -0.848419 -0.387580 6 6 0 -1.985693 0.290910 0.108476 7 6 0 -3.264579 1.046269 0.225777 8 8 0 -3.508708 1.891916 1.064864 9 8 0 -4.146511 0.654514 -0.712664 10 6 0 -5.423918 1.311835 -0.657772 11 1 0 -5.998812 0.889925 -1.482427 12 1 0 -5.917846 1.114284 0.297384 13 1 0 -5.306966 2.391686 -0.782011 14 6 0 -1.224677 -2.084470 -0.841607 15 8 0 -0.417894 -2.217278 -1.758020 16 8 0 -1.776605 -3.137448 -0.170231 17 6 0 -1.346663 -4.426918 -0.620750 18 1 0 -1.934909 -5.145163 -0.047591 19 1 0 -1.528995 -4.549963 -1.691790 20 1 0 -0.278752 -4.575107 -0.428138 21 1 0 0.901757 -2.606243 1.845380 22 6 0 2.127673 -1.069631 0.998648 23 6 0 2.786134 0.128075 1.344801 24 6 0 3.980443 0.482474 0.727764 25 6 0 4.535444 -0.341731 -0.255343 26 6 0 3.895005 -1.532200 -0.610569 27 6 0 2.712458 -1.901945 0.021632 28 1 0 2.212380 -2.825344 -0.257098 29 1 0 4.322995 -2.175354 -1.374535 30 1 0 5.468685 -0.061636 -0.736536 31 1 0 4.480350 1.403813 1.012197 32 1 0 2.364656 0.757351 2.121630 33 1 0 -0.594933 -1.419682 3.096459 34 1 0 -1.349211 0.718961 2.922520 35 1 0 -1.316588 2.147884 1.258030 36 6 0 0.355654 1.708676 0.023040 37 6 0 0.790558 0.987507 -1.095584 38 6 0 1.732796 1.534513 -1.968208 39 6 0 2.262229 2.804877 -1.743001 40 6 0 1.833837 3.536570 -0.634358 41 6 0 0.881064 2.997149 0.228147 42 1 0 0.536718 3.582779 1.077792 43 1 0 2.226039 4.533223 -0.448164 44 1 0 2.993169 3.225319 -2.428911 45 1 0 2.050708 0.955237 -2.830677 46 1 0 0.397524 0.001234 -1.310924 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2764114 0.1778324 0.1355666 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.2774325295 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.26D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000117 0.000085 -0.000014 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. SCF Done: E(RB3LYP) = -1151.12358074 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 -0.000002711 0.000023702 0.000022658 2 6 -0.000003182 0.000002427 -0.000010132 3 6 -0.000098119 -0.000024025 0.000007518 4 6 0.000061859 0.000045417 0.000004718 5 6 0.000059314 -0.000051550 0.000083220 6 6 -0.000106695 0.000022758 -0.000065051 7 6 -0.000014471 -0.000007490 -0.000032127 8 8 0.000007707 -0.000015954 -0.000005992 9 8 0.000004547 0.000002768 0.000001477 10 6 -0.000005269 0.000015806 0.000019013 11 1 0.000003285 0.000006631 0.000005842 12 1 -0.000000128 -0.000000091 0.000002049 13 1 0.000000290 0.000004885 -0.000002774 14 6 -0.000000640 0.000013577 -0.000045825 15 8 0.000017278 0.000013126 0.000008066 16 8 0.000006934 0.000006509 -0.000007153 17 6 0.000014921 -0.000016869 0.000024951 18 1 0.000012133 -0.000000083 0.000007565 19 1 0.000004997 -0.000003062 0.000009934 20 1 0.000010310 -0.000005118 -0.000002960 21 1 0.000016148 0.000006919 -0.000006876 22 6 0.000015670 -0.000011656 -0.000019717 23 6 0.000001097 -0.000005015 -0.000004669 24 6 -0.000001154 -0.000002636 0.000014864 25 6 -0.000001906 -0.000002459 -0.000006786 26 6 -0.000002768 -0.000003550 -0.000001263 27 6 -0.000003885 0.000001530 0.000015442 28 1 -0.000000162 0.000002751 -0.000006140 29 1 -0.000000043 -0.000000568 0.000004569 30 1 0.000000054 -0.000000210 0.000002533 31 1 -0.000001371 -0.000002334 -0.000000027 32 1 -0.000004622 -0.000001353 -0.000001736 33 1 -0.000002465 -0.000006329 -0.000004761 34 1 0.000002992 -0.000011320 -0.000012767 35 1 -0.000001229 -0.000013215 0.000008306 36 6 -0.000004555 -0.000012881 -0.000027185 37 6 0.000007175 0.000013255 0.000001875 38 6 0.000003236 0.000003321 -0.000003283 39 6 0.000007262 -0.000001613 0.000002376 40 6 -0.000001820 -0.000006365 -0.000001596 41 6 0.000003671 0.000009512 0.000022064 42 1 -0.000001228 -0.000001955 0.000000226 43 1 0.000000286 -0.000000449 -0.000000097 44 1 0.000001501 0.000000308 0.000001549 45 1 0.000000024 0.000001586 -0.000000737 46 1 -0.000004269 0.000011360 -0.000001158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106695 RMS 0.000020523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134913 RMS 0.000015635 Search for a saddle point. Step number 84 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 54 68 69 70 71 72 73 74 76 77 78 79 80 81 82 83 84 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02030 0.00046 0.00187 0.00238 0.00437 Eigenvalues --- 0.00677 0.00921 0.01198 0.01494 0.01532 Eigenvalues --- 0.01670 0.01754 0.01879 0.01940 0.02017 Eigenvalues --- 0.02095 0.02113 0.02126 0.02134 0.02141 Eigenvalues --- 0.02151 0.02153 0.02155 0.02158 0.02168 Eigenvalues --- 0.02176 0.02233 0.02245 0.02296 0.02304 Eigenvalues --- 0.02338 0.02552 0.02728 0.03365 0.03511 Eigenvalues --- 0.04756 0.05092 0.05648 0.06380 0.06746 Eigenvalues --- 0.07273 0.07912 0.08091 0.09201 0.10167 Eigenvalues --- 0.10196 0.10634 0.10644 0.13567 0.15604 Eigenvalues --- 0.15960 0.15993 0.15994 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16012 Eigenvalues --- 0.16014 0.16027 0.16030 0.16039 0.16066 Eigenvalues --- 0.16105 0.16355 0.18082 0.19785 0.20998 Eigenvalues --- 0.22001 0.22011 0.22036 0.22044 0.23550 Eigenvalues --- 0.23865 0.24702 0.24923 0.25138 0.25224 Eigenvalues --- 0.25678 0.27179 0.28414 0.29436 0.31500 Eigenvalues --- 0.31941 0.32650 0.34395 0.34431 0.34442 Eigenvalues --- 0.34453 0.34463 0.34471 0.34756 0.34761 Eigenvalues --- 0.34778 0.34786 0.34890 0.35149 0.35154 Eigenvalues --- 0.35175 0.35179 0.35183 0.35188 0.35199 Eigenvalues --- 0.35304 0.35480 0.36121 0.36218 0.37601 Eigenvalues --- 0.39537 0.40358 0.41130 0.41645 0.41748 Eigenvalues --- 0.42043 0.42223 0.45099 0.45340 0.45699 Eigenvalues --- 0.45930 0.46393 0.46412 0.46469 0.46724 Eigenvalues --- 0.47415 0.54905 0.55359 0.61823 0.65044 Eigenvalues --- 0.96874 0.97761 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D13 D14 1 -0.72444 -0.27482 -0.22643 0.22512 0.21342 A24 D6 D25 D28 A23 1 -0.19001 -0.18433 0.12960 0.11983 0.10319 RFO step: Lambda0=6.229703350D-10 Lambda=-5.39681994D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00243783 RMS(Int)= 0.00001328 Iteration 2 RMS(Cart)= 0.00004008 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69177 -0.00001 0.00000 -0.00033 -0.00034 2.69143 R2 3.50894 0.00002 0.00000 0.00338 0.00338 3.51233 R3 2.05791 -0.00000 0.00000 -0.00002 -0.00002 2.05789 R4 2.85828 0.00002 0.00000 -0.00004 -0.00004 2.85825 R5 2.67805 -0.00000 0.00000 -0.00014 -0.00014 2.67791 R6 2.05847 0.00000 0.00000 0.00001 0.00001 2.05847 R7 2.59870 0.00009 0.00000 0.00029 0.00029 2.59899 R8 2.06217 0.00000 0.00000 -0.00000 -0.00000 2.06217 R9 6.56015 -0.00001 0.00000 -0.01090 -0.01090 6.54925 R10 2.06127 0.00000 0.00000 0.00001 0.00001 2.06128 R11 2.74750 -0.00002 0.00000 -0.00005 -0.00005 2.74744 R12 2.39438 0.00013 0.00000 -0.00025 -0.00025 2.39414 R13 2.67088 0.00006 0.00000 0.00009 0.00009 2.67097 R14 2.81555 0.00001 0.00000 -0.00019 -0.00019 2.81536 R15 2.29801 -0.00001 0.00000 -0.00005 -0.00005 2.29795 R16 2.54373 -0.00004 0.00000 0.00001 0.00001 2.54375 R17 2.71677 -0.00003 0.00000 -0.00005 -0.00005 2.71672 R18 2.06021 -0.00001 0.00000 -0.00001 -0.00001 2.06019 R19 2.06604 0.00000 0.00000 0.00001 0.00001 2.06606 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.32086 0.00002 0.00000 -0.00001 -0.00001 2.32086 R22 2.58011 0.00004 0.00000 -0.00001 -0.00001 2.58009 R23 2.70604 0.00005 0.00000 0.00013 0.00013 2.70617 R24 2.06181 0.00000 0.00000 0.00000 0.00000 2.06182 R25 2.06622 -0.00000 0.00000 -0.00002 -0.00002 2.06620 R26 2.06965 -0.00000 0.00000 -0.00001 -0.00001 2.06964 R27 2.66437 -0.00001 0.00000 0.00001 0.00001 2.66438 R28 2.66530 -0.00001 0.00000 -0.00001 -0.00001 2.66530 R29 2.62713 -0.00001 0.00000 -0.00002 -0.00002 2.62711 R30 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R31 2.64146 -0.00000 0.00000 0.00001 0.00001 2.64147 R32 2.05249 -0.00000 0.00000 0.00000 0.00000 2.05249 R33 2.64127 0.00000 0.00000 -0.00001 -0.00001 2.64126 R34 2.05358 -0.00000 0.00000 0.00000 0.00000 2.05359 R35 2.62856 -0.00000 0.00000 0.00000 0.00000 2.62856 R36 2.05317 0.00000 0.00000 0.00000 0.00000 2.05318 R37 2.05315 -0.00000 0.00000 -0.00002 -0.00002 2.05313 R38 2.64598 0.00002 0.00000 0.00007 0.00007 2.64606 R39 2.65793 -0.00000 0.00000 0.00002 0.00002 2.65795 R40 2.63784 0.00000 0.00000 -0.00001 -0.00001 2.63783 R41 2.04718 -0.00001 0.00000 -0.00002 -0.00002 2.04716 R42 2.63537 -0.00001 0.00000 -0.00001 -0.00001 2.63536 R43 2.05319 0.00000 0.00000 0.00000 0.00000 2.05319 R44 2.63749 0.00000 0.00000 0.00000 0.00000 2.63750 R45 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 R46 2.63389 -0.00000 0.00000 -0.00001 -0.00001 2.63388 R47 2.05434 -0.00000 0.00000 -0.00000 -0.00000 2.05434 R48 2.05575 0.00000 0.00000 0.00001 0.00001 2.05576 A1 1.71308 -0.00001 0.00000 -0.00011 -0.00011 1.71296 A2 1.89327 -0.00001 0.00000 0.00022 0.00022 1.89349 A3 2.27247 0.00000 0.00000 0.00046 0.00046 2.27293 A4 1.71563 -0.00000 0.00000 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0.00007 -3.13145 D73 3.12068 0.00000 0.00000 0.00003 0.00003 3.12071 D74 -0.02213 -0.00000 0.00000 -0.00002 -0.00002 -0.02215 D75 -0.01067 -0.00000 0.00000 -0.00007 -0.00007 -0.01074 D76 3.14065 -0.00000 0.00000 -0.00001 -0.00001 3.14064 D77 3.13214 -0.00000 0.00000 -0.00002 -0.00002 3.13212 D78 0.00027 0.00000 0.00000 0.00005 0.00005 0.00032 D79 -0.00948 0.00000 0.00000 0.00003 0.00003 -0.00945 D80 3.14116 0.00000 0.00000 0.00006 0.00006 3.14123 D81 3.12239 -0.00000 0.00000 -0.00003 -0.00003 3.12236 D82 -0.01016 0.00000 0.00000 -0.00000 -0.00000 -0.01016 D83 0.02914 0.00000 0.00000 -0.00005 -0.00005 0.02909 D84 3.13738 -0.00000 0.00000 -0.00012 -0.00012 3.13725 D85 -3.12147 -0.00000 0.00000 -0.00008 -0.00008 -3.12154 D86 -0.01323 -0.00000 0.00000 -0.00016 -0.00016 -0.01339 D87 3.08484 0.00000 0.00000 0.00005 0.00005 3.08489 D88 -0.04387 0.00000 0.00000 0.00015 0.00015 -0.04372 D89 0.01378 -0.00000 0.00000 -0.00007 -0.00007 0.01370 D90 -3.11493 -0.00000 0.00000 0.00003 0.00003 -3.11491 D91 -3.10665 -0.00000 0.00000 -0.00006 -0.00006 -3.10670 D92 0.03597 -0.00000 0.00000 -0.00008 -0.00008 0.03589 D93 -0.02759 0.00001 0.00000 0.00007 0.00007 -0.02753 D94 3.11502 0.00000 0.00000 0.00004 0.00004 3.11507 D95 0.00341 0.00000 0.00000 0.00006 0.00006 0.00346 D96 -3.13789 0.00000 0.00000 0.00003 0.00003 -3.13786 D97 3.13244 0.00000 0.00000 -0.00004 -0.00004 3.13240 D98 -0.00887 0.00000 0.00000 -0.00006 -0.00006 -0.00893 D99 -0.00737 0.00000 0.00000 -0.00003 -0.00003 -0.00740 D100 -3.13807 -0.00000 0.00000 -0.00002 -0.00002 -3.13810 D101 3.13392 0.00000 0.00000 -0.00000 -0.00000 3.13392 D102 0.00322 0.00000 0.00000 0.00000 0.00000 0.00323 D103 -0.00619 0.00000 0.00000 0.00002 0.00002 -0.00618 D104 -3.12906 -0.00000 0.00000 -0.00002 -0.00002 -3.12909 D105 3.12451 0.00000 0.00000 0.00001 0.00001 3.12452 D106 0.00164 -0.00000 0.00000 -0.00003 -0.00003 0.00161 D107 0.02405 -0.00000 0.00000 -0.00004 -0.00004 0.02402 D108 -3.11857 -0.00000 0.00000 -0.00002 -0.00002 -3.11858 D109 -3.13613 -0.00000 0.00000 0.00000 0.00000 -3.13613 D110 0.00443 0.00000 0.00000 0.00003 0.00003 0.00446 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.008682 0.001800 NO RMS Displacement 0.002471 0.001200 NO Predicted change in Energy=-2.690056D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417961 -0.222002 -0.365980 2 6 0 0.303920 -0.675573 0.979287 3 6 0 1.245335 -0.719487 2.037563 4 6 0 2.374973 0.014947 2.313329 5 6 0 2.708002 -1.719920 -0.668367 6 6 0 1.496258 -1.589899 -1.014582 7 6 0 0.618634 -2.462724 -1.843751 8 8 0 -0.594490 -2.510876 -1.774979 9 8 0 1.346301 -3.227360 -2.679094 10 6 0 0.581863 -4.125422 -3.501222 11 1 0 1.316498 -4.647956 -4.114266 12 1 0 0.023053 -4.832594 -2.882381 13 1 0 -0.119443 -3.569791 -4.129424 14 6 0 4.016520 -1.659296 -0.137474 15 8 0 4.854592 -0.809585 -0.427237 16 8 0 4.266569 -2.700708 0.709317 17 6 0 5.596716 -2.736861 1.238605 18 1 0 5.653335 -3.659917 1.817558 19 1 0 6.339131 -2.741705 0.435928 20 1 0 5.786364 -1.873808 1.885638 21 1 0 3.085723 -0.476545 2.978966 22 6 0 2.715760 1.395151 2.008888 23 6 0 1.727203 2.392589 1.883285 24 6 0 2.084615 3.724532 1.707610 25 6 0 3.432736 4.087627 1.639896 26 6 0 4.425113 3.110978 1.761947 27 6 0 4.071670 1.780596 1.961873 28 1 0 4.842842 1.020696 2.052731 29 1 0 5.474092 3.389121 1.709515 30 1 0 3.709053 5.129487 1.501627 31 1 0 1.311295 4.482365 1.621930 32 1 0 0.681570 2.112316 1.955363 33 1 0 1.115990 -1.592603 2.679254 34 1 0 -0.507337 -1.392624 1.098736 35 1 0 -0.497920 -0.479232 -0.895969 36 6 0 0.935418 1.089250 -0.914221 37 6 0 2.270807 1.412040 -1.184765 38 6 0 2.600292 2.642795 -1.754998 39 6 0 1.610269 3.575587 -2.062539 40 6 0 0.274692 3.264784 -1.802498 41 6 0 -0.055946 2.029499 -1.248056 42 1 0 -1.101060 1.786715 -1.068512 43 1 0 -0.512492 3.973954 -2.045858 44 1 0 1.874514 4.530554 -2.509451 45 1 0 3.643893 2.866811 -1.957960 46 1 0 3.068785 0.711862 -0.969024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424245 0.000000 3 C 2.590184 1.417088 0.000000 4 C 3.326370 2.558465 1.375326 0.000000 5 C 2.753087 3.095970 3.234551 3.465716 0.000000 6 C 1.858643 2.496632 3.183734 3.797718 1.266923 7 C 2.691638 3.355964 4.300724 5.148291 2.509730 8 O 2.872156 3.429498 4.596684 5.649049 3.571646 9 O 3.904419 4.580603 5.342890 6.041110 2.858256 10 C 5.009321 5.661596 6.535957 7.359817 4.281586 11 H 5.869079 6.538304 7.299516 8.011056 4.731163 12 H 5.267427 5.680862 6.528206 7.485024 4.668999 13 H 5.065571 5.886821 6.929544 7.783414 4.836877 14 C 3.881708 3.999782 3.646024 3.391785 1.413415 15 O 4.475791 4.764964 4.371510 3.786697 2.344078 16 O 4.702343 4.458322 3.849328 3.677740 2.299802 17 C 5.976514 5.685933 4.862371 4.371168 3.607684 18 H 6.632966 6.182657 5.303301 4.949553 4.314904 19 H 6.484768 6.402180 5.709760 5.180572 3.930472 20 H 6.051281 5.684578 4.687908 3.922743 4.002866 21 H 4.286072 3.431728 2.081415 1.090781 3.871911 22 C 3.679003 3.341399 2.575784 1.453885 4.107484 23 C 3.689091 3.500938 3.152938 2.501545 4.938181 24 C 4.759479 4.802317 4.534596 3.769910 5.972933 25 C 5.628971 5.737070 5.296339 4.261349 6.291337 26 C 5.629751 5.651085 4.985922 3.753999 5.673841 27 C 4.772723 4.603713 3.774163 2.473827 4.585996 28 H 5.193654 4.963006 3.996314 2.677653 4.412810 29 H 6.550752 6.617073 5.905139 4.621059 6.277570 30 H 6.554211 6.750296 6.369272 5.347630 7.254333 31 H 5.184680 5.294537 5.218847 4.644057 6.757559 32 H 3.302599 2.977863 2.888545 2.719321 5.067190 33 H 3.411633 2.095302 1.091252 2.074405 3.709081 34 H 2.090914 1.089297 2.099135 3.429898 3.683501 35 H 1.088987 2.048922 3.420857 4.335587 3.445148 36 C 1.512519 2.664350 3.475716 3.693714 3.330756 37 C 2.602603 3.593034 3.997298 3.768207 3.204213 38 C 3.859923 4.874546 5.246367 4.848468 4.497294 39 C 4.326846 5.388099 5.949090 5.693079 5.584902 40 C 3.773829 4.823442 5.618062 5.649128 5.661671 41 C 2.464124 3.522496 4.477225 4.759333 4.693996 42 H 2.614559 3.497187 4.629721 5.163217 5.192837 43 H 4.614518 5.606793 6.464724 6.558483 6.685003 44 H 5.413207 6.460791 6.973817 6.625736 6.569073 45 H 4.741499 5.686064 5.880375 5.290293 4.855619 46 H 2.874481 3.655868 3.796485 3.426501 2.476716 6 7 8 9 10 6 C 0.000000 7 C 1.489822 0.000000 8 O 2.407826 1.216025 0.000000 9 O 2.339736 1.346092 2.257751 0.000000 10 C 3.667203 2.348005 2.640167 1.437629 0.000000 11 H 4.357989 3.227614 3.700169 2.019580 1.090208 12 H 4.021701 2.655137 2.645388 2.090237 1.093310 13 H 4.028983 2.644741 2.624954 2.090244 1.093249 14 C 2.669429 3.886194 4.966691 4.006086 5.403096 15 O 3.497467 4.762638 5.865432 4.819191 6.220963 16 O 3.446788 4.458948 5.462385 4.504071 5.773691 17 C 4.817274 5.861516 6.889397 5.801292 7.038666 18 H 5.439419 6.339295 7.298077 6.241596 7.363827 19 H 5.184984 6.164321 7.281242 5.904878 7.110694 20 H 5.186221 6.400047 7.383852 6.510226 7.821436 21 H 4.440087 5.769752 6.346846 6.527343 7.847067 22 C 4.420303 5.841572 6.366510 6.724597 8.086505 23 C 4.930637 6.220433 6.543479 7.248739 8.531658 24 C 5.999972 7.283090 7.627997 8.253307 9.540019 25 C 6.559764 7.934864 8.451045 8.747338 10.100136 26 C 6.195607 7.652222 8.325353 8.329253 9.738429 27 C 5.181917 6.664232 7.358929 7.351587 8.769561 28 H 5.236720 6.720173 7.529140 7.256855 8.688203 29 H 6.930693 8.393168 9.153106 8.948540 10.370827 30 H 7.508523 8.853469 9.361184 9.638356 10.975480 31 H 6.622522 7.792624 8.004776 8.828358 10.043544 32 H 4.815670 5.947118 6.075992 7.101563 8.288162 33 H 3.713359 4.632715 4.858925 5.606903 6.700653 34 H 2.918805 3.327335 3.084853 4.590667 5.460234 35 H 2.285694 2.465609 2.215753 3.759374 4.609553 36 C 2.739061 3.685227 4.005300 4.681530 5.831842 37 C 3.104920 4.263535 4.893623 4.961024 6.235543 38 C 4.436531 5.477332 6.063609 6.073315 7.275446 39 C 5.271950 6.123105 6.479868 6.835928 7.901454 40 C 5.067641 5.737974 5.840760 6.638124 7.589148 41 C 3.945110 4.581483 4.602465 5.625721 6.585333 42 H 4.260339 4.649309 4.384632 5.807279 6.610875 43 H 6.004587 6.538434 6.491003 7.464249 8.301541 44 H 6.311708 7.136269 7.497811 7.777726 8.807978 45 H 5.036324 6.129370 6.849590 6.552700 7.787747 46 H 2.788014 4.104435 4.945219 4.626960 5.999678 11 12 13 14 15 11 H 0.000000 12 H 1.795726 0.000000 13 H 1.795716 1.780476 0.000000 14 C 5.660131 5.792419 6.057380 0.000000 15 O 6.391040 6.749527 6.787190 1.228144 0.000000 16 O 5.980105 5.954214 6.588310 1.365327 2.283391 17 C 7.115180 7.241571 7.885683 2.356217 2.653332 18 H 7.414237 7.427292 8.288527 3.240956 3.715036 19 H 7.040235 7.434772 7.952443 2.625819 2.584956 20 H 7.979627 8.043890 8.598598 2.696543 2.711118 21 H 8.416933 7.918996 8.388711 3.460849 3.852536 22 C 8.716083 8.364209 8.388558 3.953289 3.920481 23 C 9.257893 8.821506 8.666761 5.073678 5.037162 24 C 10.226573 9.926856 9.598749 6.010174 5.726130 25 C 10.672360 10.566328 10.224435 6.043755 5.502490 26 C 10.217359 10.200405 9.999696 5.150754 4.510853 27 C 9.264811 9.142887 9.126662 4.030280 3.609688 28 H 9.088486 9.046917 9.160562 3.558393 3.082257 29 H 10.760885 10.880990 10.668051 5.569776 4.751697 30 H 11.526533 11.491266 11.047332 6.990619 6.348649 31 H 10.782706 10.426738 9.998115 6.937849 6.690200 32 H 9.107404 8.489357 8.363766 5.452239 5.623913 33 H 7.451665 6.528694 7.196782 4.043696 4.923470 34 H 6.410846 5.288100 5.676634 4.697298 5.605249 35 H 5.570262 4.813420 4.488879 4.727371 5.383143 36 C 6.580353 6.306687 5.758205 4.201313 4.382084 37 C 6.798253 6.850530 6.261226 3.684758 3.490761 38 C 7.769770 7.987152 7.185477 4.809374 4.331714 39 C 8.480716 8.595866 7.636776 6.074530 5.694697 40 C 8.309097 8.172944 7.230584 6.404697 6.282301 41 C 7.395078 7.054473 6.297489 5.605853 5.731277 42 H 7.518390 6.954783 6.246992 6.239507 6.528537 43 H 9.053223 8.862385 7.836059 7.475786 7.369380 44 H 9.334445 9.551730 8.497986 6.966255 6.460152 45 H 8.157092 8.558381 7.765809 4.892715 4.162305 46 H 6.456835 6.608965 6.203667 2.685530 2.407787 16 17 18 19 20 16 O 0.000000 17 C 1.432042 0.000000 18 H 2.017771 1.091066 0.000000 19 H 2.090918 1.093387 1.795085 0.000000 20 H 2.092193 1.095206 1.792349 1.777767 0.000000 21 H 3.390074 3.800390 4.251512 4.709846 3.231280 22 C 4.568364 5.095759 5.849758 5.719843 4.486635 23 C 5.811046 6.457554 7.214684 7.051646 5.888883 24 C 6.858660 7.369153 8.202313 7.844125 6.713870 25 C 6.902372 7.170598 8.061456 7.519072 6.413943 26 C 5.908372 5.986966 6.881616 6.298864 5.168791 27 C 4.657141 4.822478 5.667599 5.284042 4.037407 28 H 3.998212 3.917953 4.756085 4.359884 3.048985 29 H 6.288444 6.145279 7.052145 6.321183 5.275127 30 H 7.889900 8.093940 9.007423 8.367119 7.314973 31 H 7.820681 8.404106 9.229753 8.881043 7.777964 32 H 6.129441 6.941680 7.619456 7.607772 6.477111 33 H 3.877460 4.843728 5.060020 5.799496 4.745661 34 H 4.965169 6.251880 6.603878 7.009526 6.360929 35 H 5.496568 6.840898 7.437602 7.323797 7.012447 36 C 5.300587 6.403240 7.230211 6.760121 6.336451 37 C 4.948263 5.843610 6.795601 6.035852 5.708180 38 C 6.115746 6.846964 7.861832 6.911723 6.618534 39 C 7.357376 8.163107 9.151724 8.277237 7.919834 40 C 7.604695 8.578577 9.486099 8.824165 8.389636 41 C 6.700023 7.800914 8.623418 8.154582 7.693402 42 H 7.218662 8.405101 9.144236 8.838912 8.340446 43 H 8.659187 9.651174 10.546060 9.909797 9.451379 44 H 8.268829 8.984321 10.004315 9.027393 8.696852 45 H 6.204785 6.740377 7.803241 6.667118 6.468145 46 H 3.987123 4.812250 5.792874 4.959454 4.713812 21 22 23 24 25 21 H 0.000000 22 C 2.140367 0.000000 23 C 3.358278 1.409931 0.000000 24 C 4.501957 2.432104 1.390207 0.000000 25 C 4.769193 2.810630 2.416865 1.397803 0.000000 26 C 4.018137 2.434529 2.794553 2.420193 1.397695 27 C 2.664818 1.410415 2.424302 2.791402 2.415429 28 H 2.487390 2.160236 3.408521 3.877842 3.400721 29 H 4.717965 3.416715 3.881037 3.406033 2.158678 30 H 5.830838 3.897334 3.400588 2.157574 1.086711 31 H 5.438836 3.413671 2.146730 1.086129 2.157928 32 H 3.678304 2.157572 1.084940 2.151547 3.401512 33 H 2.283695 3.454754 4.109612 5.491289 6.221945 34 H 4.157469 4.357570 4.465034 5.768382 6.771276 35 H 5.278032 4.720089 4.574142 5.578507 6.537344 36 C 4.715128 3.436242 3.186166 3.890933 4.663730 37 C 4.644082 3.224545 3.266483 3.707845 4.060487 38 C 5.690022 3.966963 3.749932 3.664114 3.782302 39 C 6.634268 4.748993 4.121005 3.802789 4.158316 40 C 6.690428 4.897040 4.056538 3.975933 4.743457 41 C 5.832500 4.323475 3.621705 4.023816 4.974642 42 H 6.247686 4.918519 4.132706 4.648711 5.760640 43 H 7.615967 5.789024 4.791149 4.571181 5.400234 44 H 7.527336 5.563617 4.887609 4.298536 4.454359 45 H 5.988558 4.331640 4.318999 4.074731 3.805200 46 H 4.123012 3.075626 3.572164 4.148390 4.281905 26 27 28 29 30 26 C 0.000000 27 C 1.390974 0.000000 28 H 2.151356 1.086467 0.000000 29 H 1.086494 2.148913 2.475018 0.000000 30 H 2.157518 3.399763 4.297832 2.487459 0.000000 31 H 3.405315 3.877472 4.963927 4.304850 2.486460 32 H 3.879284 3.406296 4.303173 4.965777 4.298238 33 H 5.823695 4.541933 4.594703 6.689621 7.300499 34 H 6.712030 5.637520 5.946313 7.682163 7.776773 35 H 6.647584 5.844248 6.282385 7.577442 7.409778 36 C 4.840169 4.311143 4.906676 5.724768 5.463780 37 C 4.026231 3.644211 4.153300 4.748341 4.806731 38 C 3.989746 4.089434 4.707339 4.562739 4.244832 39 C 4.771362 5.047413 5.823439 5.402989 4.418459 40 C 5.473108 5.548904 6.384882 6.275624 5.117538 41 C 5.505416 5.234769 5.992580 6.416940 5.598741 42 H 6.348524 5.995031 6.757138 7.315583 6.396634 43 H 6.294763 6.472037 7.362049 7.091124 5.633946 44 H 5.173547 5.690562 6.476387 5.662111 4.451180 45 H 3.808888 4.089981 4.575070 4.131926 4.134331 46 H 3.879895 3.276908 3.517622 4.486401 5.101908 31 32 33 34 35 31 H 0.000000 32 H 2.474846 0.000000 33 H 6.169386 3.799890 0.000000 34 H 6.172249 3.798936 2.274471 0.000000 35 H 5.850686 4.029567 4.077563 2.193905 0.000000 36 C 4.252832 3.057060 4.487539 3.506171 2.124835 37 C 4.269086 3.588379 5.029128 4.560548 3.365436 38 C 4.055759 4.210662 6.309068 5.838301 4.481506 39 C 3.806172 4.375749 7.031295 6.257878 4.716663 40 C 3.779386 3.951613 6.662439 5.542578 3.928916 41 C 4.015311 3.288264 5.469628 4.173980 2.571583 42 H 4.508267 3.525281 5.511883 3.893285 2.351184 43 H 4.127633 4.571788 7.480989 6.220021 4.599274 44 H 4.169874 5.215894 8.061704 7.333230 5.773190 45 H 4.568002 4.965754 6.912339 6.687218 5.429406 46 H 4.900868 4.026426 4.736445 4.636070 3.761041 36 37 38 39 40 36 C 0.000000 37 C 1.400233 0.000000 38 C 2.427388 1.395881 0.000000 39 C 2.820626 2.426465 1.394571 0.000000 40 C 2.441012 2.792620 2.407808 1.395703 0.000000 41 C 1.406527 2.408120 2.772855 2.414549 1.393792 42 H 2.158125 3.394610 3.860587 3.396977 2.148514 43 H 3.420316 3.879643 3.397941 2.159882 1.087109 44 H 3.907587 3.411300 2.158608 1.086977 2.159025 45 H 3.403668 2.144657 1.086500 2.156137 3.396184 46 H 2.167183 1.083311 2.136760 3.394696 3.875441 41 42 43 44 45 41 C 0.000000 42 H 1.087861 0.000000 43 H 2.150773 2.466907 0.000000 44 H 3.401922 4.296393 2.494498 0.000000 45 H 3.859257 4.946949 4.302212 2.490559 0.000000 46 H 3.402642 4.307298 4.962495 4.287377 2.439784 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.701639 1.283037 1.017438 2 6 0 -0.597230 0.464098 2.178004 3 6 0 -0.039751 -0.824516 2.369910 4 6 0 0.942245 -1.524826 1.709024 5 6 0 -1.736098 -0.848933 -0.384019 6 6 0 -1.984781 0.291023 0.109690 7 6 0 -3.263090 1.047505 0.224718 8 8 0 -3.507572 1.894603 1.062197 9 8 0 -4.144289 0.654840 -0.714040 10 6 0 -5.421163 1.313320 -0.661392 11 1 0 -5.995376 0.891013 -1.486309 12 1 0 -5.916425 1.117171 0.293368 13 1 0 -5.303109 2.392939 -0.786610 14 6 0 -1.224666 -2.085382 -0.839402 15 8 0 -0.418250 -2.218371 -1.756105 16 8 0 -1.777511 -3.138252 -0.168622 17 6 0 -1.349595 -4.428062 -0.620309 18 1 0 -1.938733 -5.145926 -0.047585 19 1 0 -1.532392 -4.550001 -1.691389 20 1 0 -0.281865 -4.578035 -0.428118 21 1 0 0.898442 -2.606388 1.843589 22 6 0 2.125827 -1.070704 0.997203 23 6 0 2.786030 0.125891 1.343898 24 6 0 3.980438 0.479214 0.726462 25 6 0 4.533742 -0.344886 -0.257697 26 6 0 3.891529 -1.534219 -0.613505 27 6 0 2.708886 -1.902955 0.019108 28 1 0 2.207391 -2.825407 -0.260168 29 1 0 4.318221 -2.177321 -1.378243 30 1 0 5.467069 -0.065630 -0.739212 31 1 0 4.481726 1.399659 1.011362 32 1 0 2.365844 0.755072 2.121505 33 1 0 -0.594166 -1.418081 3.098701 34 1 0 -1.346933 0.721191 2.925277 35 1 0 -1.315411 2.149238 1.260072 36 6 0 0.356594 1.709889 0.024638 37 6 0 0.790861 0.988724 -1.094283 38 6 0 1.732643 1.535660 -1.967433 39 6 0 2.262344 2.805950 -1.742477 40 6 0 1.834648 3.537639 -0.633562 41 6 0 0.882317 2.998290 0.229470 42 1 0 0.538525 3.583924 1.079341 43 1 0 2.227078 4.534231 -0.447530 44 1 0 2.992943 3.226335 -2.428787 45 1 0 2.050001 0.956381 -2.830104 46 1 0 0.397592 0.002526 -1.309496 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2762379 0.1779537 0.1355914 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.3425661731 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.26D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000025 0.000216 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. SCF Done: E(RB3LYP) = -1151.12358106 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.000005197 0.000012186 -0.000002731 2 6 -0.000008823 0.000022031 0.000014418 3 6 -0.000010496 0.000002037 0.000009314 4 6 -0.000045664 -0.000000429 0.000015453 5 6 0.000008043 -0.000034726 0.000005929 6 6 -0.000005656 0.000012048 0.000011891 7 6 0.000007776 0.000009360 -0.000004850 8 8 -0.000005519 -0.000007940 0.000000105 9 8 -0.000001726 0.000005850 -0.000004482 10 6 0.000002367 -0.000004287 -0.000001535 11 1 0.000000372 -0.000001284 -0.000001038 12 1 -0.000000495 0.000001664 -0.000002385 13 1 0.000002053 -0.000000612 -0.000002403 14 6 0.000005349 0.000012826 0.000002362 15 8 0.000000985 -0.000004252 -0.000000688 16 8 0.000006033 -0.000003891 -0.000010066 17 6 -0.000002549 0.000001963 0.000006972 18 1 0.000000572 0.000001104 0.000002481 19 1 0.000001167 -0.000003732 0.000000634 20 1 0.000002640 0.000000496 -0.000003090 21 1 0.000008276 0.000006872 -0.000007301 22 6 0.000031277 -0.000015704 -0.000031881 23 6 0.000001649 0.000000898 0.000007910 24 6 0.000000581 0.000001995 0.000004292 25 6 -0.000003717 0.000000797 -0.000000105 26 6 0.000000634 -0.000001886 -0.000001449 27 6 -0.000000838 0.000003874 0.000013636 28 1 -0.000000615 0.000001182 -0.000004606 29 1 -0.000000519 -0.000000049 0.000002174 30 1 -0.000000447 0.000000007 0.000002372 31 1 -0.000001599 -0.000000473 -0.000000451 32 1 -0.000003692 -0.000000413 -0.000000001 33 1 0.000005912 -0.000008043 -0.000008104 34 1 0.000009338 -0.000011870 -0.000007674 35 1 0.000004485 -0.000003134 -0.000001589 36 6 -0.000004641 -0.000006584 -0.000017226 37 6 -0.000003869 -0.000004937 -0.000003861 38 6 -0.000000968 0.000004149 -0.000001584 39 6 0.000004265 -0.000000192 0.000000885 40 6 -0.000000383 -0.000001539 0.000001681 41 6 -0.000001756 0.000006726 0.000011727 42 1 0.000002361 0.000000537 -0.000000848 43 1 0.000000159 0.000000488 0.000000407 44 1 0.000000185 0.000000504 0.000001297 45 1 -0.000000327 0.000000807 0.000000746 46 1 -0.000007377 0.000005575 0.000003262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045664 RMS 0.000008493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017217 RMS 0.000004858 Search for a saddle point. Step number 85 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 54 68 69 70 71 72 73 74 76 77 78 79 80 81 82 83 84 85 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02037 0.00041 0.00187 0.00215 0.00438 Eigenvalues --- 0.00675 0.00884 0.01197 0.01496 0.01530 Eigenvalues --- 0.01669 0.01753 0.01876 0.01940 0.02018 Eigenvalues --- 0.02094 0.02111 0.02125 0.02134 0.02142 Eigenvalues --- 0.02151 0.02153 0.02156 0.02158 0.02168 Eigenvalues --- 0.02176 0.02229 0.02246 0.02290 0.02301 Eigenvalues --- 0.02337 0.02552 0.02717 0.03354 0.03473 Eigenvalues --- 0.04769 0.05092 0.05649 0.06378 0.06746 Eigenvalues --- 0.07277 0.07914 0.08091 0.09194 0.10167 Eigenvalues --- 0.10197 0.10634 0.10644 0.13547 0.15602 Eigenvalues --- 0.15959 0.15993 0.15994 0.15998 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16014 0.16027 0.16030 0.16039 0.16067 Eigenvalues --- 0.16105 0.16362 0.18105 0.19694 0.20989 Eigenvalues --- 0.22001 0.22011 0.22036 0.22044 0.23551 Eigenvalues --- 0.23867 0.24704 0.24922 0.25139 0.25234 Eigenvalues --- 0.25681 0.27210 0.28411 0.29433 0.31492 Eigenvalues --- 0.31936 0.32652 0.34395 0.34431 0.34442 Eigenvalues --- 0.34453 0.34463 0.34471 0.34756 0.34761 Eigenvalues --- 0.34778 0.34787 0.34890 0.35149 0.35154 Eigenvalues --- 0.35175 0.35179 0.35183 0.35188 0.35200 Eigenvalues --- 0.35308 0.35480 0.36125 0.36222 0.37579 Eigenvalues --- 0.39551 0.40389 0.41178 0.41650 0.41747 Eigenvalues --- 0.42044 0.42225 0.45106 0.45341 0.45700 Eigenvalues --- 0.45931 0.46393 0.46412 0.46469 0.46724 Eigenvalues --- 0.47421 0.54907 0.55366 0.61821 0.65086 Eigenvalues --- 0.96873 0.97758 Eigenvectors required to have negative eigenvalues: R2 R9 D13 D5 D14 1 -0.72500 -0.27048 0.22612 -0.22593 0.21420 A24 D6 D25 D28 A23 1 -0.19075 -0.18428 0.12888 0.11962 0.10346 RFO step: Lambda0=7.978104462D-11 Lambda=-1.19161126D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108779 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69143 0.00000 0.00000 -0.00016 -0.00016 2.69127 R2 3.51233 0.00001 0.00000 0.00130 0.00130 3.51363 R3 2.05789 -0.00000 0.00000 -0.00002 -0.00002 2.05787 R4 2.85825 0.00000 0.00000 -0.00003 -0.00003 2.85822 R5 2.67791 -0.00000 0.00000 -0.00005 -0.00005 2.67786 R6 2.05847 -0.00000 0.00000 -0.00001 -0.00001 2.05847 R7 2.59899 -0.00000 0.00000 -0.00001 -0.00001 2.59898 R8 2.06217 0.00000 0.00000 -0.00000 -0.00000 2.06217 R9 6.54925 0.00000 0.00000 -0.00361 -0.00361 6.54564 R10 2.06128 -0.00000 0.00000 -0.00000 -0.00000 2.06127 R11 2.74744 0.00000 0.00000 0.00003 0.00003 2.74748 R12 2.39414 0.00002 0.00000 -0.00013 -0.00013 2.39401 R13 2.67097 0.00001 0.00000 0.00003 0.00003 2.67100 R14 2.81536 0.00001 0.00000 -0.00006 -0.00006 2.81530 R15 2.29795 0.00001 0.00000 -0.00001 -0.00001 2.29794 R16 2.54375 0.00000 0.00000 0.00001 0.00001 2.54376 R17 2.71672 0.00001 0.00000 0.00003 0.00003 2.71676 R18 2.06019 0.00000 0.00000 0.00000 0.00000 2.06020 R19 2.06606 -0.00000 0.00000 -0.00000 -0.00000 2.06605 R20 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06594 R21 2.32086 -0.00000 0.00000 -0.00001 -0.00001 2.32084 R22 2.58009 0.00000 0.00000 -0.00002 -0.00002 2.58007 R23 2.70617 0.00000 0.00000 0.00003 0.00003 2.70620 R24 2.06182 0.00000 0.00000 -0.00000 -0.00000 2.06181 R25 2.06620 0.00000 0.00000 0.00001 0.00001 2.06621 R26 2.06964 -0.00000 0.00000 -0.00001 -0.00001 2.06963 R27 2.66438 0.00000 0.00000 0.00000 0.00000 2.66439 R28 2.66530 0.00000 0.00000 -0.00001 -0.00001 2.66529 R29 2.62711 0.00000 0.00000 0.00000 0.00000 2.62711 R30 2.05024 0.00000 0.00000 0.00000 0.00000 2.05024 R31 2.64147 -0.00000 0.00000 -0.00000 -0.00000 2.64146 R32 2.05249 0.00000 0.00000 0.00000 0.00000 2.05249 R33 2.64126 0.00000 0.00000 -0.00000 -0.00000 2.64126 R34 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 R35 2.62856 0.00000 0.00000 0.00001 0.00001 2.62857 R36 2.05318 -0.00000 0.00000 0.00000 0.00000 2.05318 R37 2.05313 -0.00000 0.00000 -0.00001 -0.00001 2.05312 R38 2.64606 -0.00001 0.00000 -0.00001 -0.00001 2.64605 R39 2.65795 0.00000 0.00000 0.00002 0.00002 2.65797 R40 2.63783 0.00000 0.00000 0.00001 0.00001 2.63784 R41 2.04716 -0.00001 0.00000 -0.00001 -0.00001 2.04715 R42 2.63536 -0.00000 0.00000 -0.00001 -0.00001 2.63534 R43 2.05319 -0.00000 0.00000 -0.00000 -0.00000 2.05319 R44 2.63750 0.00000 0.00000 0.00001 0.00001 2.63750 R45 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 R46 2.63388 -0.00000 0.00000 -0.00001 -0.00001 2.63388 R47 2.05434 0.00000 0.00000 0.00000 0.00000 2.05434 R48 2.05576 -0.00000 0.00000 -0.00000 -0.00000 2.05576 A1 1.71296 -0.00001 0.00000 -0.00019 -0.00019 1.71277 A2 1.89349 0.00000 0.00000 0.00011 0.00011 1.89360 A3 2.27293 0.00000 0.00000 0.00009 0.00009 2.27302 A4 1.71556 -0.00000 0.00000 -0.00005 -0.00005 1.71551 A5 1.88921 0.00002 0.00000 -0.00014 -0.00014 1.88907 A6 1.89242 -0.00000 0.00000 0.00009 0.00009 1.89250 A7 2.29436 0.00001 0.00000 -0.00010 -0.00010 2.29426 A8 1.95287 -0.00000 0.00000 0.00004 0.00004 1.95291 A9 1.97411 -0.00000 0.00000 0.00002 0.00002 1.97413 A10 2.31699 -0.00000 0.00000 -0.00010 -0.00010 2.31689 A11 1.96621 0.00000 0.00000 0.00001 0.00001 1.96622 A12 1.98965 -0.00000 0.00000 0.00002 0.00002 1.98967 A13 1.20157 0.00000 0.00000 0.00075 0.00075 1.20232 A14 2.00087 0.00000 0.00000 -0.00000 -0.00000 2.00087 A15 2.28827 0.00001 0.00000 0.00003 0.00003 2.28829 A16 1.80991 -0.00001 0.00000 -0.00041 -0.00041 1.80950 A17 1.84682 0.00000 0.00000 -0.00014 -0.00014 1.84668 A18 1.98537 -0.00001 0.00000 -0.00006 -0.00006 1.98532 A19 1.66275 -0.00001 0.00000 0.00052 0.00052 1.66327 A20 1.31226 0.00001 0.00000 0.00047 0.00047 1.31273 A21 2.96082 -0.00000 0.00000 0.00088 0.00088 2.96170 A22 2.13537 0.00002 0.00000 -0.00014 -0.00014 2.13523 A23 1.85838 0.00000 0.00000 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2.10650 A61 2.08110 0.00000 0.00000 0.00002 0.00002 2.08111 A62 2.09511 -0.00000 0.00000 -0.00002 -0.00002 2.09509 A63 2.20950 0.00000 0.00000 0.00007 0.00007 2.20957 A64 2.00913 -0.00000 0.00000 -0.00006 -0.00006 2.00907 A65 2.06261 -0.00000 0.00000 -0.00001 -0.00001 2.06260 A66 2.10284 0.00000 0.00000 0.00001 0.00001 2.10285 A67 2.11183 -0.00000 0.00000 -0.00001 -0.00001 2.11182 A68 2.06844 0.00000 0.00000 0.00001 0.00001 2.06845 A69 2.10862 -0.00000 0.00000 0.00000 0.00000 2.10862 A70 2.07696 0.00000 0.00000 -0.00000 -0.00000 2.07696 A71 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A72 2.08208 -0.00000 0.00000 -0.00001 -0.00001 2.08207 A73 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A74 2.10003 0.00000 0.00000 0.00000 0.00000 2.10004 A75 2.09264 0.00000 0.00000 0.00001 0.00001 2.09265 A76 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A77 2.08913 -0.00000 0.00000 -0.00000 -0.00000 2.08913 A78 2.11727 0.00000 0.00000 0.00000 0.00000 2.11727 A79 2.08148 -0.00000 0.00000 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0.00000 -0.00024 -0.00024 -2.74683 D37 1.81963 0.00001 0.00000 0.00082 0.00082 1.82044 D38 -1.42914 0.00000 0.00000 0.00065 0.00065 -1.42850 D39 -2.48822 -0.00000 0.00000 0.00022 0.00022 -2.48800 D40 0.54620 -0.00001 0.00000 0.00004 0.00004 0.54624 D41 0.40402 0.00000 0.00000 -0.00018 -0.00018 0.40384 D42 -2.62865 -0.00000 0.00000 0.00015 0.00015 -2.62850 D43 0.01033 -0.00000 0.00000 -0.00260 -0.00260 0.00773 D44 -3.02234 -0.00000 0.00000 -0.00227 -0.00227 -3.02461 D45 -1.65756 -0.00000 0.00000 0.00005 0.00005 -1.65751 D46 1.52666 -0.00000 0.00000 -0.00009 -0.00009 1.52657 D47 -1.25137 -0.00000 0.00000 0.00248 0.00248 -1.24889 D48 1.93284 -0.00000 0.00000 0.00234 0.00234 1.93519 D49 -0.35182 -0.00001 0.00000 -0.00139 -0.00139 -0.35322 D50 2.81070 -0.00000 0.00000 -0.00132 -0.00132 2.80938 D51 2.69385 -0.00000 0.00000 -0.00168 -0.00168 2.69217 D52 -0.42681 0.00000 0.00000 -0.00161 -0.00161 -0.42842 D53 3.11957 -0.00000 0.00000 -0.00016 -0.00016 3.11942 D54 -0.00156 0.00000 0.00000 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-3.11502 D91 -3.10670 -0.00000 0.00000 0.00001 0.00001 -3.10669 D92 0.03589 -0.00000 0.00000 -0.00000 -0.00000 0.03589 D93 -0.02753 0.00000 0.00000 0.00006 0.00006 -0.02746 D94 3.11507 0.00000 0.00000 0.00005 0.00005 3.11512 D95 0.00346 0.00000 0.00000 0.00003 0.00003 0.00349 D96 -3.13786 -0.00000 0.00000 -0.00000 -0.00000 -3.13787 D97 3.13240 0.00000 0.00000 0.00007 0.00007 3.13247 D98 -0.00893 0.00000 0.00000 0.00004 0.00004 -0.00889 D99 -0.00740 0.00000 0.00000 0.00002 0.00002 -0.00738 D100 -3.13810 -0.00000 0.00000 -0.00003 -0.00003 -3.13813 D101 3.13392 0.00000 0.00000 0.00005 0.00005 3.13397 D102 0.00323 0.00000 0.00000 -0.00000 -0.00000 0.00322 D103 -0.00618 -0.00000 0.00000 -0.00002 -0.00002 -0.00619 D104 -3.12909 -0.00000 0.00000 -0.00005 -0.00005 -3.12914 D105 3.12452 0.00000 0.00000 0.00003 0.00003 3.12456 D106 0.00161 0.00000 0.00000 -0.00000 -0.00000 0.00161 D107 0.02402 -0.00000 0.00000 -0.00002 -0.00002 0.02399 D108 -3.11858 -0.00000 0.00000 -0.00001 -0.00001 -3.11859 D109 -3.13613 0.00000 0.00000 0.00001 0.00001 -3.13612 D110 0.00446 -0.00000 0.00000 0.00002 0.00002 0.00448 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004074 0.001800 NO RMS Displacement 0.001090 0.001200 YES Predicted change in Energy=-5.949257D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.417152 -0.221725 -0.365848 2 6 0 0.302911 -0.675221 0.979336 3 6 0 1.244296 -0.719208 2.037600 4 6 0 2.374419 0.014669 2.312836 5 6 0 2.707979 -1.719588 -0.666934 6 6 0 1.496506 -1.589945 -1.013986 7 6 0 0.619223 -2.462890 -1.843333 8 8 0 -0.593820 -2.512120 -1.774010 9 8 0 1.347163 -3.226360 -2.679515 10 6 0 0.583176 -4.124670 -3.501822 11 1 0 1.318007 -4.646272 -4.115426 12 1 0 0.025209 -4.832636 -2.883131 13 1 0 -0.118852 -3.569324 -4.129468 14 6 0 4.016623 -1.659170 -0.136286 15 8 0 4.854706 -0.809556 -0.426274 16 8 0 4.266696 -2.700482 0.710601 17 6 0 5.596990 -2.736860 1.239547 18 1 0 5.653281 -3.659414 1.819331 19 1 0 6.339165 -2.742876 0.436652 20 1 0 5.787323 -1.873316 1.885708 21 1 0 3.085099 -0.477047 2.978380 22 6 0 2.715787 1.394710 2.008225 23 6 0 1.727611 2.392576 1.882998 24 6 0 2.085515 3.724389 1.707331 25 6 0 3.433764 4.086938 1.639258 26 6 0 4.425767 3.109865 1.760945 27 6 0 4.071837 1.779606 1.960858 28 1 0 4.842735 1.019396 2.051397 29 1 0 5.474847 3.387577 1.708241 30 1 0 3.710473 5.128697 1.501016 31 1 0 1.312475 4.482542 1.621941 32 1 0 0.681881 2.112735 1.955362 33 1 0 1.114722 -1.592181 2.679441 34 1 0 -0.508377 -1.392240 1.098731 35 1 0 -0.498402 -0.479349 -0.896189 36 6 0 0.934649 1.089457 -0.914178 37 6 0 2.269956 1.412070 -1.185314 38 6 0 2.599373 2.642835 -1.755576 39 6 0 1.609367 3.575826 -2.062531 40 6 0 0.273863 3.265224 -1.801851 41 6 0 -0.056718 2.029940 -1.247384 42 1 0 -1.101780 1.787321 -1.067332 43 1 0 -0.513317 3.974573 -2.044704 44 1 0 1.873558 4.530810 -2.509439 45 1 0 3.642917 2.866705 -1.958996 46 1 0 3.067918 0.711760 -0.969973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424159 0.000000 3 C 2.590023 1.417062 0.000000 4 C 3.325976 2.558381 1.375321 0.000000 5 C 2.753568 3.096007 3.233826 3.463804 0.000000 6 C 1.859332 2.496943 3.183390 3.796480 1.266854 7 C 2.691954 3.356080 4.300324 5.147111 2.509844 8 O 2.872438 3.429175 4.595822 5.647779 3.571499 9 O 3.904589 4.581044 5.342992 6.040123 2.858787 10 C 5.009479 5.661981 6.536012 7.358867 4.282032 11 H 5.869199 6.538828 7.299794 8.010176 4.731765 12 H 5.267906 5.681537 6.528403 7.484197 4.669031 13 H 5.065428 5.886730 6.929218 7.782331 4.837524 14 C 3.882671 4.000553 3.646245 3.390688 1.413430 15 O 4.476726 4.765776 4.371944 3.786013 2.344037 16 O 4.703400 4.459315 3.849840 3.676943 2.299859 17 C 5.977785 5.687296 4.863512 4.371250 3.607754 18 H 6.633985 6.183644 5.303922 4.949077 4.315001 19 H 6.486173 6.403597 5.711038 5.181055 3.930715 20 H 6.052767 5.686450 4.689789 3.923625 4.002745 21 H 4.285672 3.431620 2.081409 1.090780 3.869682 22 C 3.678696 3.341436 2.575810 1.453903 4.105531 23 C 3.689062 3.501108 3.152887 2.501512 4.936919 24 C 4.759550 4.802522 4.534565 3.769897 5.971723 25 C 5.628940 5.737237 5.296365 4.261372 6.289756 26 C 5.629541 5.651171 4.985990 3.754045 5.671773 27 C 4.772380 4.603734 3.774249 2.473888 4.583641 28 H 5.193191 4.962967 3.996460 2.677762 4.410050 29 H 6.550510 6.617141 5.905228 4.621115 6.275361 30 H 6.554247 6.750489 6.369298 5.347652 7.252863 31 H 5.184885 5.294778 5.218776 4.644023 6.756686 32 H 3.302696 2.978078 2.888421 2.719256 5.066381 33 H 3.411530 2.095283 1.091252 2.074416 3.708494 34 H 2.090862 1.089294 2.099122 3.429863 3.683704 35 H 1.088978 2.048918 3.420767 4.335319 3.445524 36 C 1.512503 2.664315 3.475650 3.693470 3.331151 37 C 2.602631 3.593294 3.997687 3.768381 3.204351 38 C 3.859940 4.874729 5.246690 4.848695 4.497519 39 C 4.326835 5.388060 5.949090 5.693064 5.585343 40 C 3.773784 4.823168 5.617724 5.648813 5.662271 41 C 2.464072 3.522146 4.476782 4.758876 4.694617 42 H 2.614479 3.496588 4.628971 5.162537 5.193554 43 H 4.614460 5.606392 6.464208 6.558049 6.685692 44 H 5.413195 6.460746 6.973824 6.625762 6.569518 45 H 4.741527 5.686359 5.880896 5.290722 4.855679 46 H 2.874529 3.656335 3.797204 3.426909 2.476458 6 7 8 9 10 6 C 0.000000 7 C 1.489791 0.000000 8 O 2.407802 1.216019 0.000000 9 O 2.339689 1.346100 2.257763 0.000000 10 C 3.667197 2.348063 2.640260 1.437646 0.000000 11 H 4.357973 3.227671 3.700259 2.019614 1.090209 12 H 4.021624 2.655132 2.645400 2.090250 1.093307 13 H 4.029088 2.644875 2.625159 2.090260 1.093248 14 C 2.669483 3.886169 4.966473 4.006259 5.403155 15 O 3.497415 4.762445 5.865284 4.818806 6.220526 16 O 3.446948 4.459047 5.461996 4.504787 5.774180 17 C 4.817446 5.861516 6.888988 5.801696 7.038816 18 H 5.439592 6.339442 7.297579 6.242579 7.364584 19 H 5.185069 6.163965 7.280560 5.904602 7.110017 20 H 5.186485 6.400204 7.383806 6.510530 7.821587 21 H 4.438599 5.768278 6.345170 6.526172 7.845877 22 C 4.419114 5.840476 6.365699 6.723267 8.085308 23 C 4.930152 6.220098 6.543607 7.248014 8.531150 24 C 5.999553 7.282832 7.628408 8.252423 9.539393 25 C 6.558938 7.934124 8.451000 8.745857 10.098864 26 C 6.194274 7.650896 8.324595 8.327259 9.736567 27 C 5.180338 6.662672 7.357752 7.349600 8.767675 28 H 5.234738 6.718132 7.527382 7.254446 8.685822 29 H 6.929173 8.391587 9.152116 8.946191 10.368561 30 H 7.507798 8.852835 9.361348 9.636859 10.974205 31 H 6.622467 7.792801 8.005732 8.827848 10.043352 32 H 4.815650 5.947298 6.076588 7.101452 8.288295 33 H 3.713108 4.632402 4.857843 5.607404 6.701049 34 H 2.919284 3.327689 3.084489 4.591532 5.461021 35 H 2.286254 2.465887 2.216266 3.759313 4.609501 36 C 2.739496 3.685375 4.005856 4.681117 5.831514 37 C 3.104782 4.263006 4.893572 4.959760 6.234334 38 C 4.436519 5.476963 6.063860 6.071997 7.274171 39 C 5.272322 6.123277 6.480769 6.835142 7.900777 40 C 5.068358 5.738665 5.842205 6.637992 7.589210 41 C 3.945953 4.582310 4.603925 5.625884 6.585679 42 H 4.261439 4.650626 4.386640 5.808051 6.611918 43 H 6.005466 6.539428 6.492838 7.464436 8.302001 44 H 6.312066 7.136448 7.498778 7.776870 8.807227 45 H 5.036055 6.128677 6.849520 6.550960 7.785991 46 H 2.787314 4.103324 4.944513 4.625183 5.997938 11 12 13 14 15 11 H 0.000000 12 H 1.795720 0.000000 13 H 1.795710 1.780468 0.000000 14 C 5.660288 5.792014 6.057751 0.000000 15 O 6.390498 6.748729 6.787211 1.228137 0.000000 16 O 5.980921 5.954091 6.588944 1.365314 2.283383 17 C 7.115566 7.241097 7.886074 2.356245 2.653384 18 H 7.415513 7.427300 8.289381 3.240997 3.715125 19 H 7.039627 7.433309 7.952260 2.626190 2.585727 20 H 7.979830 8.043715 8.598935 2.696237 2.710465 21 H 8.415886 7.917789 8.387430 3.459233 3.851460 22 C 8.714720 8.363277 8.387376 3.951871 3.919253 23 C 9.257119 8.821442 8.666223 5.072842 5.036378 24 C 10.225533 9.926725 9.598213 6.009226 5.725150 25 C 10.670603 10.565464 10.223386 6.042353 5.501014 26 C 10.215066 10.198807 9.998105 5.148843 4.508856 27 C 9.262652 9.141180 9.124966 4.028181 3.607637 28 H 9.085879 9.044578 9.158427 3.555718 3.079621 29 H 10.758120 10.878931 10.666151 5.567616 4.749385 30 H 11.524684 11.490434 11.046341 6.989251 6.347170 31 H 10.782053 10.427140 9.997997 6.937175 6.689461 32 H 9.107322 8.490018 8.363739 5.451859 5.623562 33 H 7.452451 6.529150 7.196669 4.043987 4.923967 34 H 6.411851 5.289259 5.676750 4.698100 5.606052 35 H 5.570106 4.813856 4.488440 4.728095 5.383829 36 C 6.579783 6.306745 5.757794 4.202217 4.383052 37 C 6.796710 6.849658 6.260090 3.685624 3.491804 38 C 7.768003 7.986261 7.184361 4.810192 4.332733 39 C 8.479515 8.595649 7.636239 6.075401 5.695712 40 C 8.308708 8.173514 7.230704 6.405624 6.283324 41 C 7.395088 7.055304 6.297779 5.606797 5.732280 42 H 7.519134 6.956368 6.247918 6.240449 6.529506 43 H 9.053209 8.863402 7.836595 7.476729 7.370405 44 H 9.333095 9.551447 8.497433 6.967097 6.461140 45 H 8.154767 8.556967 7.764298 4.893411 4.163239 46 H 6.454810 6.607464 6.202064 2.686333 2.408863 16 17 18 19 20 16 O 0.000000 17 C 1.432057 0.000000 18 H 2.017783 1.091065 0.000000 19 H 2.090926 1.093390 1.795071 0.000000 20 H 2.092220 1.095199 1.792350 1.777760 0.000000 21 H 3.388606 3.799986 4.250460 4.709916 3.231951 22 C 4.567246 5.095299 5.848822 5.719993 4.486573 23 C 5.810396 6.457339 7.213980 7.052035 5.888896 24 C 6.857840 7.368651 8.201343 7.844340 6.713381 25 C 6.901104 7.169626 8.060065 7.518908 6.412847 26 C 5.906662 5.985634 6.879923 6.298367 5.167349 27 C 4.655352 4.821291 5.666033 5.283637 4.036382 28 H 3.995878 3.916307 4.754166 4.359059 3.047536 29 H 6.286443 6.143560 7.050125 6.320319 5.273152 30 H 7.888611 8.092855 9.005927 8.366872 7.313650 31 H 7.820089 8.403753 9.228922 8.881395 7.777581 32 H 6.129224 6.941849 7.619122 7.608436 6.477576 33 H 3.878093 4.845029 5.060806 5.800776 4.747867 34 H 4.966233 6.253266 6.604950 7.010806 6.362908 35 H 5.497397 6.841895 7.438418 7.324776 7.013732 36 C 5.301517 6.404424 7.231136 6.761679 6.337651 37 C 4.949197 5.844889 6.796671 6.037616 5.709362 38 C 6.116619 6.848181 7.862866 6.913594 6.619486 39 C 7.358241 8.164243 9.152639 8.279064 7.920673 40 C 7.605575 8.579673 9.486923 8.825873 8.390525 41 C 6.700933 7.802026 8.624243 8.156167 7.694444 42 H 7.219554 8.406154 9.144977 8.840380 8.341490 43 H 8.660057 9.652227 10.546821 9.911496 9.452195 44 H 8.269664 8.985425 10.005215 9.029263 8.697568 45 H 6.205595 6.741588 7.804328 6.669053 6.469004 46 H 3.988082 4.813644 5.794090 4.961266 4.715156 21 22 23 24 25 21 H 0.000000 22 C 2.140343 0.000000 23 C 3.358180 1.409932 0.000000 24 C 4.501866 2.432115 1.390209 0.000000 25 C 4.769149 2.810644 2.416863 1.397802 0.000000 26 C 4.018144 2.434530 2.794538 2.420184 1.397694 27 C 2.664862 1.410412 2.424291 2.791403 2.415439 28 H 2.487554 2.160239 3.408515 3.877838 3.400717 29 H 4.717994 3.416712 3.881023 3.406026 2.158677 30 H 5.830787 3.897348 3.400590 2.157577 1.086711 31 H 5.438717 3.413679 2.146729 1.086130 2.157931 32 H 3.678178 2.157575 1.084942 2.151543 3.401508 33 H 2.283697 3.454773 4.109530 5.491206 6.221923 34 H 4.157371 4.357695 4.465373 5.768758 6.771561 35 H 5.277667 4.720035 4.574601 5.579100 6.537690 36 C 4.714910 3.435996 3.186079 3.890972 4.663743 37 C 4.644306 3.224555 3.266507 3.707860 4.060489 38 C 5.690338 3.967060 3.749910 3.664087 3.782398 39 C 6.634332 4.748946 4.120833 3.802715 4.158473 40 C 6.690161 4.896783 4.056231 3.975836 4.743565 41 C 5.832073 4.323111 3.621413 4.023762 4.974676 42 H 6.247008 4.918029 4.132341 4.648638 5.760644 43 H 7.615569 5.788699 4.790754 4.571027 5.400337 44 H 7.527458 5.563610 4.887418 4.298417 4.454542 45 H 5.989117 4.331879 4.319041 4.074687 3.805278 46 H 4.123476 3.075724 3.572255 4.148373 4.281793 26 27 28 29 30 26 C 0.000000 27 C 1.390978 0.000000 28 H 2.151345 1.086462 0.000000 29 H 1.086495 2.148911 2.474996 0.000000 30 H 2.157520 3.399772 4.297824 2.487460 0.000000 31 H 3.405312 3.877474 4.963925 4.304850 2.486470 32 H 3.879272 3.406290 4.303176 4.965764 4.298236 33 H 5.823735 4.542008 4.594872 6.689686 7.300466 34 H 6.712173 5.637574 5.946256 7.682261 7.777092 35 H 6.647576 5.844030 6.281898 7.577327 7.410223 36 C 4.840066 4.310927 4.906392 5.724669 5.463865 37 C 4.026224 3.644210 4.153274 4.748328 4.806743 38 C 3.989957 4.089646 4.707576 4.563006 4.244932 39 C 4.771603 5.047557 5.823608 5.403341 4.418701 40 C 5.473204 5.548842 6.384814 6.275823 5.117788 41 C 5.505357 5.234544 5.992311 6.416939 5.598904 42 H 6.348390 5.994691 6.756733 7.315508 6.396795 43 H 6.294858 6.471943 7.361957 7.091352 5.634229 44 H 5.173880 5.690792 6.476671 5.662605 4.451458 45 H 3.809192 4.090356 4.575518 4.132300 4.134351 46 H 3.879765 3.276877 3.517569 4.486216 5.101764 31 32 33 34 35 31 H 0.000000 32 H 2.474834 0.000000 33 H 6.169251 3.799742 0.000000 34 H 6.172708 3.799393 2.274439 0.000000 35 H 5.851548 4.030299 4.077462 2.193895 0.000000 36 C 4.252961 3.057000 4.487505 3.506130 2.124879 37 C 4.269104 3.588420 5.029555 4.560718 3.365243 38 C 4.055645 4.210564 6.309432 5.838409 4.481383 39 C 3.805997 4.375424 7.031306 6.257804 4.716724 40 C 3.779276 3.951121 6.662087 5.542314 3.929178 41 C 4.015342 3.287851 5.469185 4.173676 2.571955 42 H 4.508329 3.524773 5.511100 3.892758 2.351839 43 H 4.127449 4.571156 7.480428 6.219637 4.599644 44 H 4.169586 5.215518 8.061719 7.333146 5.773254 45 H 4.567823 4.965723 6.912925 6.687418 5.429195 46 H 4.900856 4.026598 4.737229 4.636404 3.760694 36 37 38 39 40 36 C 0.000000 37 C 1.400228 0.000000 38 C 2.427395 1.395886 0.000000 39 C 2.820637 2.426464 1.394563 0.000000 40 C 2.441017 2.792612 2.407802 1.395707 0.000000 41 C 1.406535 2.408116 2.772854 2.414553 1.393787 42 H 2.158128 3.394604 3.860586 3.396983 2.148513 43 H 3.420320 3.879636 3.397935 2.159885 1.087109 44 H 3.907598 3.411301 2.158602 1.086976 2.159031 45 H 3.403671 2.144661 1.086499 2.156131 3.396180 46 H 2.167165 1.083305 2.136763 3.394691 3.875428 41 42 43 44 45 41 C 0.000000 42 H 1.087860 0.000000 43 H 2.150767 2.466904 0.000000 44 H 3.401925 4.296398 2.494504 0.000000 45 H 3.859257 4.946947 4.302209 2.490555 0.000000 46 H 3.402631 4.307284 4.962483 4.287376 2.439790 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.701286 1.283925 1.017833 2 6 0 -0.597116 0.465230 2.178486 3 6 0 -0.040007 -0.823501 2.370491 4 6 0 0.941246 -1.524345 1.709079 5 6 0 -1.735439 -0.849133 -0.383140 6 6 0 -1.984513 0.290998 0.109792 7 6 0 -3.262774 1.047562 0.224406 8 8 0 -3.507844 1.893963 1.062409 9 8 0 -4.143250 0.655763 -0.715403 10 6 0 -5.420190 1.314191 -0.663212 11 1 0 -5.993805 0.892502 -1.488863 12 1 0 -5.916153 1.117327 0.291034 13 1 0 -5.302064 2.393904 -0.787534 14 6 0 -1.224517 -2.085754 -0.838676 15 8 0 -0.418262 -2.218880 -1.755492 16 8 0 -1.777493 -3.138507 -0.167847 17 6 0 -1.350152 -4.428442 -0.619771 18 1 0 -1.938754 -5.146161 -0.046316 19 1 0 -1.534110 -4.550545 -1.690635 20 1 0 -0.282238 -4.578490 -0.428706 21 1 0 0.896948 -2.605879 1.843702 22 6 0 2.124857 -1.070915 0.996829 23 6 0 2.785914 0.125227 1.343464 24 6 0 3.980407 0.477842 0.725786 25 6 0 4.532966 -0.346533 -0.258559 26 6 0 3.889912 -1.535430 -0.614302 27 6 0 2.707173 -1.903464 0.018548 28 1 0 2.205029 -2.825560 -0.260719 29 1 0 4.316021 -2.178752 -1.379180 30 1 0 5.466372 -0.067847 -0.740253 31 1 0 4.482340 1.397948 1.010650 32 1 0 2.366314 0.754618 2.121220 33 1 0 -0.594441 -1.416769 3.099508 34 1 0 -1.346796 0.722582 2.925689 35 1 0 -1.315311 2.150063 1.260011 36 6 0 0.356996 1.710498 0.024989 37 6 0 0.790746 0.989507 -1.094239 38 6 0 1.732675 1.536272 -1.967346 39 6 0 2.263060 2.806204 -1.742026 40 6 0 1.835922 3.537709 -0.632768 41 6 0 0.883452 2.998545 0.230220 42 1 0 0.540110 3.584040 1.080368 43 1 0 2.228925 4.534015 -0.446415 44 1 0 2.993790 3.226447 -2.428282 45 1 0 2.049621 0.957123 -2.830255 46 1 0 0.396990 0.003563 -1.309694 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2761825 0.1779923 0.1356028 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.3680646567 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.25D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000022 0.000018 0.000092 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. SCF Done: E(RB3LYP) = -1151.12358116 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.000006373 0.000010962 -0.000005026 2 6 -0.000016495 0.000015158 0.000004920 3 6 0.000003715 -0.000005067 0.000016588 4 6 -0.000034126 0.000007609 0.000027381 5 6 0.000000446 -0.000028056 0.000002267 6 6 -0.000000582 0.000002032 0.000003492 7 6 0.000003687 -0.000003856 -0.000008948 8 8 -0.000002426 -0.000000850 -0.000001129 9 8 0.000003084 0.000002365 -0.000006375 10 6 0.000000106 0.000000737 0.000005374 11 1 0.000002428 0.000001845 0.000000963 12 1 -0.000000224 0.000001715 -0.000000635 13 1 0.000001798 0.000002024 -0.000002302 14 6 0.000009167 0.000013992 0.000007035 15 8 -0.000000956 -0.000007272 -0.000001143 16 8 0.000002732 -0.000004332 -0.000010534 17 6 -0.000004533 0.000006121 0.000005730 18 1 -0.000001182 0.000000407 0.000000182 19 1 0.000001126 -0.000002829 -0.000001448 20 1 0.000000923 0.000000226 -0.000003065 21 1 0.000008348 0.000003526 -0.000006483 22 6 0.000021804 -0.000009624 -0.000027064 23 6 0.000001541 0.000001510 0.000006932 24 6 -0.000000129 0.000001575 0.000002959 25 6 -0.000002246 0.000000206 0.000001856 26 6 -0.000000670 -0.000000960 -0.000002139 27 6 -0.000001389 0.000000957 0.000009889 28 1 -0.000000415 0.000000319 -0.000003736 29 1 -0.000000536 -0.000000199 0.000002220 30 1 -0.000000483 -0.000000034 0.000001770 31 1 -0.000001034 -0.000000363 -0.000000239 32 1 -0.000001988 -0.000000133 0.000000748 33 1 0.000005164 -0.000005490 -0.000007402 34 1 0.000006458 -0.000008676 -0.000005503 35 1 0.000000850 0.000000159 -0.000002764 36 6 -0.000005047 -0.000003746 -0.000012204 37 6 -0.000002772 -0.000004459 -0.000006459 38 6 -0.000000241 0.000002669 -0.000000115 39 6 0.000001739 0.000000382 0.000001981 40 6 0.000000369 -0.000000595 0.000002355 41 6 -0.000001093 0.000003895 0.000004339 42 1 0.000001873 0.000000391 -0.000000576 43 1 0.000000276 0.000000309 0.000000109 44 1 -0.000000050 0.000000284 0.000000374 45 1 -0.000000185 0.000000871 0.000001088 46 1 -0.000005205 0.000004293 0.000004738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034126 RMS 0.000007101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015116 RMS 0.000003768 Search for a saddle point. Step number 86 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 54 68 69 70 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02050 0.00041 0.00200 0.00222 0.00439 Eigenvalues --- 0.00663 0.00824 0.01196 0.01497 0.01529 Eigenvalues --- 0.01665 0.01752 0.01873 0.01941 0.02017 Eigenvalues --- 0.02092 0.02108 0.02124 0.02134 0.02142 Eigenvalues --- 0.02151 0.02153 0.02156 0.02158 0.02168 Eigenvalues --- 0.02177 0.02225 0.02247 0.02287 0.02300 Eigenvalues --- 0.02337 0.02551 0.02698 0.03341 0.03452 Eigenvalues --- 0.04772 0.05091 0.05650 0.06376 0.06747 Eigenvalues --- 0.07277 0.07911 0.08081 0.09187 0.10167 Eigenvalues --- 0.10198 0.10633 0.10644 0.13502 0.15600 Eigenvalues --- 0.15959 0.15992 0.15994 0.15998 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16014 0.16027 0.16030 0.16037 0.16067 Eigenvalues --- 0.16103 0.16368 0.18113 0.19598 0.20980 Eigenvalues --- 0.22001 0.22011 0.22036 0.22044 0.23551 Eigenvalues --- 0.23869 0.24704 0.24920 0.25139 0.25243 Eigenvalues --- 0.25684 0.27235 0.28401 0.29433 0.31487 Eigenvalues --- 0.31923 0.32653 0.34395 0.34431 0.34442 Eigenvalues --- 0.34453 0.34463 0.34471 0.34756 0.34761 Eigenvalues --- 0.34778 0.34787 0.34890 0.35149 0.35154 Eigenvalues --- 0.35175 0.35179 0.35183 0.35188 0.35201 Eigenvalues --- 0.35311 0.35481 0.36127 0.36226 0.37567 Eigenvalues --- 0.39561 0.40416 0.41223 0.41656 0.41747 Eigenvalues --- 0.42045 0.42230 0.45112 0.45342 0.45702 Eigenvalues --- 0.45931 0.46393 0.46411 0.46469 0.46725 Eigenvalues --- 0.47422 0.54908 0.55372 0.61805 0.65112 Eigenvalues --- 0.96873 0.97754 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D13 D14 1 -0.73183 -0.25057 -0.22431 0.22110 0.20786 A24 D6 D25 D28 A23 1 -0.19205 -0.18480 0.12586 0.12103 0.10506 RFO step: Lambda0=3.053236696D-09 Lambda=-5.79823679D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099118 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000295 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 2.69127 0.00001 0.00000 -0.00000 -0.00000 2.69127 R2 3.51363 0.00001 0.00000 0.00056 0.00056 3.51419 R3 2.05787 0.00000 0.00000 -0.00000 -0.00000 2.05787 R4 2.85822 0.00000 0.00000 -0.00000 -0.00000 2.85821 R5 2.67786 0.00002 0.00000 -0.00003 -0.00003 2.67783 R6 2.05847 0.00000 0.00000 -0.00000 -0.00000 2.05847 R7 2.59898 0.00000 0.00000 0.00002 0.00002 2.59900 R8 2.06217 -0.00000 0.00000 -0.00000 -0.00000 2.06216 R9 6.54564 0.00001 0.00000 -0.00287 -0.00287 6.54277 R10 2.06127 -0.00000 0.00000 0.00000 0.00000 2.06128 R11 2.74748 0.00000 0.00000 0.00002 0.00002 2.74750 R12 2.39401 0.00001 0.00000 -0.00006 -0.00006 2.39395 R13 2.67100 0.00001 0.00000 -0.00000 -0.00000 2.67100 R14 2.81530 0.00000 0.00000 -0.00002 -0.00002 2.81528 R15 2.29794 0.00000 0.00000 -0.00001 -0.00001 2.29794 R16 2.54376 -0.00000 0.00000 0.00001 0.00001 2.54377 R17 2.71676 -0.00001 0.00000 -0.00002 -0.00002 2.71674 R18 2.06020 -0.00000 0.00000 -0.00000 -0.00000 2.06019 R19 2.06605 -0.00000 0.00000 -0.00000 -0.00000 2.06605 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.32084 -0.00001 0.00000 -0.00001 -0.00001 2.32083 R22 2.58007 -0.00001 0.00000 -0.00002 -0.00002 2.58005 R23 2.70620 -0.00000 0.00000 -0.00001 -0.00001 2.70619 R24 2.06181 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R25 2.06621 0.00000 0.00000 0.00001 0.00001 2.06622 R26 2.06963 -0.00000 0.00000 -0.00001 -0.00001 2.06961 R27 2.66439 0.00000 0.00000 0.00001 0.00001 2.66440 R28 2.66529 -0.00000 0.00000 -0.00001 -0.00001 2.66528 R29 2.62711 0.00000 0.00000 -0.00000 -0.00000 2.62711 R30 2.05024 0.00000 0.00000 0.00000 0.00000 2.05025 R31 2.64146 -0.00000 0.00000 -0.00000 -0.00000 2.64146 R32 2.05249 0.00000 0.00000 0.00000 0.00000 2.05249 R33 2.64126 0.00000 0.00000 -0.00000 -0.00000 2.64126 R34 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 R35 2.62857 0.00000 0.00000 0.00001 0.00001 2.62857 R36 2.05318 -0.00000 0.00000 0.00000 0.00000 2.05318 R37 2.05312 -0.00000 0.00000 -0.00001 -0.00001 2.05311 R38 2.64605 -0.00001 0.00000 -0.00001 -0.00001 2.64604 R39 2.65797 0.00000 0.00000 0.00001 0.00001 2.65797 R40 2.63784 0.00000 0.00000 0.00001 0.00001 2.63785 R41 2.04715 -0.00001 0.00000 -0.00000 -0.00000 2.04714 R42 2.63534 -0.00000 0.00000 -0.00001 -0.00001 2.63533 R43 2.05319 -0.00000 0.00000 -0.00000 -0.00000 2.05319 R44 2.63750 -0.00000 0.00000 0.00000 0.00000 2.63751 R45 2.05409 -0.00000 0.00000 -0.00000 -0.00000 2.05409 R46 2.63388 -0.00000 0.00000 -0.00001 -0.00001 2.63387 R47 2.05434 -0.00000 0.00000 0.00000 0.00000 2.05434 R48 2.05576 -0.00000 0.00000 -0.00001 -0.00001 2.05575 A1 1.71277 -0.00001 0.00000 -0.00001 -0.00001 1.71276 A2 1.89360 0.00000 0.00000 0.00007 0.00007 1.89367 A3 2.27302 0.00000 0.00000 -0.00002 -0.00002 2.27301 A4 1.71551 -0.00000 0.00000 0.00001 0.00001 1.71551 A5 1.88907 0.00001 0.00000 -0.00009 -0.00009 1.88898 A6 1.89250 -0.00001 0.00000 0.00002 0.00002 1.89253 A7 2.29426 0.00000 0.00000 -0.00009 -0.00009 2.29417 A8 1.95291 -0.00000 0.00000 0.00003 0.00003 1.95294 A9 1.97413 -0.00000 0.00000 -0.00000 -0.00000 1.97413 A10 2.31689 -0.00000 0.00000 -0.00009 -0.00009 2.31680 A11 1.96622 0.00000 0.00000 0.00002 0.00002 1.96624 A12 1.98967 -0.00000 0.00000 0.00002 0.00002 1.98969 A13 1.20232 -0.00000 0.00000 0.00052 0.00052 1.20284 A14 2.00087 -0.00000 0.00000 0.00002 0.00002 2.00089 A15 2.28829 0.00001 0.00000 0.00001 0.00001 2.28830 A16 1.80950 -0.00001 0.00000 -0.00038 -0.00038 1.80912 A17 1.84668 0.00000 0.00000 -0.00006 -0.00006 1.84662 A18 1.98532 -0.00001 0.00000 -0.00004 -0.00004 1.98527 A19 1.66327 -0.00000 0.00000 0.00049 0.00049 1.66376 A20 1.31273 0.00000 0.00000 0.00032 0.00032 1.31305 A21 2.96170 0.00000 0.00000 0.00071 0.00071 2.96241 A22 2.13523 0.00001 0.00000 -0.00010 -0.00010 2.13513 A23 1.85813 0.00001 0.00000 -0.00003 -0.00003 1.85810 A24 2.28585 -0.00001 0.00000 0.00015 0.00015 2.28600 A25 2.18880 0.00000 0.00000 0.00005 0.00005 2.18885 A26 1.93874 -0.00001 0.00000 -0.00005 -0.00005 1.93869 A27 2.15544 0.00000 0.00000 0.00001 0.00001 2.15545 A28 2.00681 -0.00001 0.00000 -0.00003 -0.00003 2.00678 A29 1.83661 -0.00000 0.00000 -0.00002 -0.00002 1.83659 A30 1.93066 0.00000 0.00000 0.00001 0.00001 1.93066 A31 1.93074 -0.00000 0.00000 -0.00001 -0.00001 1.93073 A32 1.93123 0.00000 0.00000 0.00002 0.00002 1.93124 A33 1.93129 0.00000 0.00000 0.00000 0.00000 1.93129 A34 1.90298 0.00000 0.00000 0.00001 0.00001 1.90298 A35 2.18063 0.00000 0.00000 -0.00004 -0.00004 2.18059 A36 1.94965 -0.00000 0.00000 0.00003 0.00003 1.94968 A37 2.15208 -0.00000 0.00000 0.00001 0.00001 2.15209 A38 2.00273 -0.00000 0.00000 -0.00003 -0.00003 2.00271 A39 1.83971 -0.00000 0.00000 -0.00002 -0.00002 1.83969 A40 1.93849 -0.00000 0.00000 -0.00002 -0.00002 1.93847 A41 1.93835 0.00000 0.00000 0.00003 0.00003 1.93838 A42 1.92894 -0.00000 0.00000 -0.00002 -0.00002 1.92892 A43 1.92220 0.00000 0.00000 0.00003 0.00003 1.92223 A44 1.89612 -0.00000 0.00000 0.00000 0.00000 1.89612 A45 2.12449 -0.00000 0.00000 -0.00007 -0.00007 2.12442 A46 2.08497 0.00001 0.00000 0.00006 0.00006 2.08502 A47 2.06887 -0.00000 0.00000 -0.00000 -0.00000 2.06887 A48 2.10459 0.00000 0.00000 0.00001 0.00001 2.10459 A49 2.07952 -0.00000 0.00000 0.00000 0.00000 2.07952 A50 2.09863 -0.00000 0.00000 -0.00001 -0.00001 2.09862 A51 2.09780 -0.00000 0.00000 -0.00001 -0.00001 2.09780 A52 2.08910 0.00000 0.00000 0.00000 0.00000 2.08910 A53 2.09628 0.00000 0.00000 0.00001 0.00001 2.09628 A54 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A55 2.09490 0.00000 0.00000 0.00000 0.00000 2.09491 A56 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A57 2.09493 0.00000 0.00000 0.00001 0.00001 2.09495 A58 2.09716 -0.00000 0.00000 -0.00000 -0.00000 2.09716 A59 2.09105 -0.00000 0.00000 -0.00001 -0.00001 2.09104 A60 2.10650 -0.00000 0.00000 -0.00001 -0.00001 2.10649 A61 2.08111 0.00000 0.00000 0.00001 0.00001 2.08113 A62 2.09509 -0.00000 0.00000 -0.00001 -0.00001 2.09508 A63 2.20957 0.00000 0.00000 0.00001 0.00001 2.20959 A64 2.00907 0.00000 0.00000 -0.00001 -0.00001 2.00907 A65 2.06260 -0.00000 0.00000 -0.00000 -0.00000 2.06260 A66 2.10285 0.00000 0.00000 0.00001 0.00001 2.10286 A67 2.11182 -0.00000 0.00000 -0.00003 -0.00003 2.11179 A68 2.06845 0.00000 0.00000 0.00002 0.00002 2.06847 A69 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A70 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A71 2.09761 -0.00000 0.00000 0.00000 0.00000 2.09761 A72 2.08207 -0.00000 0.00000 -0.00000 -0.00000 2.08207 A73 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A74 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10004 A75 2.09265 0.00000 0.00000 0.00001 0.00001 2.09265 A76 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A77 2.08913 0.00000 0.00000 -0.00000 -0.00000 2.08912 A78 2.11727 0.00000 0.00000 -0.00000 -0.00000 2.11727 A79 2.08147 -0.00000 0.00000 -0.00000 -0.00000 2.08147 A80 2.08444 -0.00000 0.00000 0.00000 0.00000 2.08444 D1 1.23880 -0.00000 0.00000 -0.00048 -0.00048 1.23832 D2 -1.49825 0.00001 0.00000 -0.00028 -0.00028 -1.49853 D3 3.01241 -0.00000 0.00000 -0.00046 -0.00046 3.01194 D4 0.27536 0.00000 0.00000 -0.00027 -0.00027 0.27509 D5 -0.89652 -0.00001 0.00000 -0.00033 -0.00033 -0.89685 D6 2.64961 -0.00000 0.00000 -0.00013 -0.00013 2.64949 D7 -1.21630 0.00000 0.00000 0.00057 0.00057 -1.21573 D8 1.83934 0.00000 0.00000 0.00076 0.00076 1.84010 D9 -3.13898 0.00000 0.00000 0.00049 0.00049 -3.13848 D10 -0.08334 0.00000 0.00000 0.00068 0.00068 -0.08265 D11 1.17881 0.00001 0.00000 0.00049 0.00049 1.17930 D12 -2.04873 0.00001 0.00000 0.00068 0.00068 -2.04805 D13 1.48529 0.00000 0.00000 0.00052 0.00052 1.48580 D14 -1.72479 0.00000 0.00000 0.00055 0.00055 -1.72424 D15 -0.57925 0.00000 0.00000 0.00065 0.00065 -0.57860 D16 2.49386 0.00000 0.00000 0.00069 0.00069 2.49454 D17 -2.42329 -0.00000 0.00000 0.00067 0.00067 -2.42262 D18 0.64982 0.00000 0.00000 0.00070 0.00070 0.65053 D19 0.44779 -0.00000 0.00000 -0.00044 -0.00044 0.44734 D20 -2.52628 0.00000 0.00000 -0.00003 -0.00003 -2.52631 D21 -3.10213 -0.00001 0.00000 -0.00064 -0.00064 -3.10277 D22 0.20699 -0.00000 0.00000 -0.00023 -0.00023 0.20677 D23 -1.08735 -0.00000 0.00000 0.00017 0.00017 -1.08717 D24 -2.76006 0.00000 0.00000 0.00040 0.00040 -2.75966 D25 0.53408 -0.00000 0.00000 0.00053 0.00053 0.53461 D26 1.88499 -0.00001 0.00000 -0.00024 -0.00024 1.88475 D27 0.21228 -0.00000 0.00000 -0.00001 -0.00001 0.21227 D28 -2.77677 -0.00001 0.00000 0.00012 0.00012 -2.77665 D29 0.62600 0.00000 0.00000 0.00005 0.00005 0.62605 D30 -2.58705 0.00000 0.00000 -0.00007 -0.00006 -2.58711 D31 2.57153 0.00001 0.00000 0.00025 0.00025 2.57178 D32 -0.64152 0.00001 0.00000 0.00014 0.00014 -0.64138 D33 -1.61762 -0.00001 0.00000 0.00000 0.00000 -1.61762 D34 1.45251 -0.00001 0.00000 -0.00011 -0.00011 1.45240 D35 0.50212 0.00001 0.00000 0.00007 0.00007 0.50219 D36 -2.74683 0.00000 0.00000 -0.00010 -0.00010 -2.74692 D37 1.82044 0.00001 0.00000 0.00071 0.00071 1.82115 D38 -1.42850 0.00000 0.00000 0.00054 0.00054 -1.42795 D39 -2.48800 0.00000 0.00000 0.00020 0.00020 -2.48780 D40 0.54624 -0.00001 0.00000 0.00003 0.00003 0.54628 D41 0.40384 0.00000 0.00000 -0.00040 -0.00040 0.40344 D42 -2.62850 0.00000 0.00000 -0.00063 -0.00063 -2.62914 D43 0.00773 -0.00000 0.00000 -0.00274 -0.00274 0.00499 D44 -3.02461 -0.00000 0.00000 -0.00297 -0.00297 -3.02758 D45 -1.65751 -0.00000 0.00000 0.00018 0.00018 -1.65733 D46 1.52657 -0.00000 0.00000 0.00017 0.00017 1.52675 D47 -1.24889 -0.00000 0.00000 0.00255 0.00255 -1.24635 D48 1.93519 0.00000 0.00000 0.00254 0.00254 1.93773 D49 -0.35322 -0.00000 0.00000 -0.00013 -0.00013 -0.35335 D50 2.80938 -0.00000 0.00000 -0.00013 -0.00013 2.80925 D51 2.69217 0.00000 0.00000 0.00007 0.00007 2.69224 D52 -0.42842 0.00000 0.00000 0.00006 0.00006 -0.42836 D53 3.11942 -0.00000 0.00000 -0.00004 -0.00004 3.11938 D54 -0.00165 -0.00000 0.00000 -0.00004 -0.00004 -0.00169 D55 3.12909 0.00000 0.00000 0.00026 0.00026 3.12935 D56 -1.06781 0.00000 0.00000 0.00027 0.00027 -1.06754 D57 1.04268 0.00000 0.00000 0.00027 0.00027 1.04295 D58 3.09447 -0.00000 0.00000 -0.00009 -0.00009 3.09437 D59 -0.00545 0.00000 0.00000 -0.00010 -0.00010 -0.00555 D60 -3.06188 -0.00000 0.00000 -0.00082 -0.00082 -3.06270 D61 -0.97232 -0.00001 0.00000 -0.00087 -0.00087 -0.97319 D62 1.13989 -0.00000 0.00000 -0.00086 -0.00086 1.13903 D63 3.04303 -0.00000 0.00000 -0.00016 -0.00016 3.04286 D64 -0.06663 -0.00000 0.00000 -0.00017 -0.00017 -0.06680 D65 0.00782 0.00000 0.00000 -0.00000 -0.00000 0.00782 D66 -3.10183 0.00000 0.00000 -0.00001 -0.00001 -3.10184 D67 -3.06577 0.00000 0.00000 0.00017 0.00017 -3.06561 D68 0.10903 0.00001 0.00000 0.00025 0.00025 0.10928 D69 -0.02811 -0.00000 0.00000 0.00000 0.00000 -0.02810 D70 -3.13649 0.00000 0.00000 0.00009 0.00009 -3.13640 D71 0.01140 0.00000 0.00000 -0.00002 -0.00002 0.01138 D72 -3.13146 0.00000 0.00000 -0.00000 -0.00000 -3.13146 D73 3.12070 -0.00000 0.00000 -0.00001 -0.00001 3.12069 D74 -0.02215 -0.00000 0.00000 0.00000 0.00000 -0.02215 D75 -0.01075 0.00000 0.00000 0.00004 0.00004 -0.01071 D76 3.14066 0.00000 0.00000 0.00003 0.00003 3.14069 D77 3.13212 0.00000 0.00000 0.00003 0.00003 3.13214 D78 0.00034 0.00000 0.00000 0.00001 0.00001 0.00035 D79 -0.00944 -0.00000 0.00000 -0.00004 -0.00004 -0.00948 D80 3.14123 0.00000 0.00000 -0.00003 -0.00003 3.14121 D81 3.12234 -0.00000 0.00000 -0.00003 -0.00003 3.12231 D82 -0.01018 0.00000 0.00000 -0.00001 -0.00001 -0.01019 D83 0.02910 0.00000 0.00000 0.00002 0.00002 0.02912 D84 3.13722 -0.00000 0.00000 -0.00007 -0.00007 3.13715 D85 -3.12154 0.00000 0.00000 0.00000 0.00000 -3.12154 D86 -0.01342 -0.00000 0.00000 -0.00008 -0.00008 -0.01350 D87 3.08488 0.00000 0.00000 0.00009 0.00009 3.08497 D88 -0.04378 -0.00000 0.00000 -0.00006 -0.00006 -0.04384 D89 0.01364 -0.00000 0.00000 0.00005 0.00005 0.01369 D90 -3.11502 -0.00000 0.00000 -0.00010 -0.00010 -3.11512 D91 -3.10669 -0.00000 0.00000 -0.00008 -0.00008 -3.10677 D92 0.03589 -0.00000 0.00000 -0.00004 -0.00004 0.03585 D93 -0.02746 0.00000 0.00000 -0.00004 -0.00004 -0.02751 D94 3.11512 0.00000 0.00000 -0.00001 -0.00001 3.11511 D95 0.00349 -0.00000 0.00000 -0.00003 -0.00003 0.00346 D96 -3.13787 -0.00000 0.00000 -0.00007 -0.00007 -3.13793 D97 3.13247 0.00000 0.00000 0.00012 0.00012 3.13259 D98 -0.00889 0.00000 0.00000 0.00008 0.00008 -0.00881 D99 -0.00738 0.00000 0.00000 -0.00000 -0.00000 -0.00739 D100 -3.13813 -0.00000 0.00000 -0.00000 -0.00000 -3.13813 D101 3.13397 0.00000 0.00000 0.00004 0.00004 3.13400 D102 0.00322 0.00000 0.00000 0.00004 0.00004 0.00326 D103 -0.00619 -0.00000 0.00000 0.00001 0.00001 -0.00618 D104 -3.12914 -0.00000 0.00000 -0.00001 -0.00001 -3.12915 D105 3.12456 0.00000 0.00000 0.00001 0.00001 3.12457 D106 0.00161 -0.00000 0.00000 -0.00001 -0.00001 0.00160 D107 0.02399 -0.00000 0.00000 0.00001 0.00001 0.02400 D108 -3.11859 -0.00000 0.00000 -0.00002 -0.00002 -3.11862 D109 -3.13612 0.00000 0.00000 0.00004 0.00004 -3.13608 D110 0.00448 -0.00000 0.00000 0.00000 0.00000 0.00449 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004005 0.001800 NO RMS Displacement 0.000994 0.001200 YES Predicted change in Energy=-2.744650D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416501 -0.221638 -0.365482 2 6 0 0.302207 -0.674894 0.979778 3 6 0 1.243693 -0.718856 2.037930 4 6 0 2.374220 0.014645 2.312567 5 6 0 2.707690 -1.719476 -0.665526 6 6 0 1.496443 -1.589952 -1.013294 7 6 0 0.619681 -2.462657 -1.843430 8 8 0 -0.593399 -2.511979 -1.774886 9 8 0 1.348204 -3.225819 -2.679394 10 6 0 0.584767 -4.123936 -3.502409 11 1 0 1.320033 -4.645490 -4.115531 12 1 0 0.026271 -4.831949 -2.884250 13 1 0 -0.116732 -3.568425 -4.130501 14 6 0 4.016451 -1.659346 -0.135135 15 8 0 4.854619 -0.809883 -0.425300 16 8 0 4.266506 -2.700700 0.711687 17 6 0 5.596946 -2.737372 1.240232 18 1 0 5.652911 -3.659503 1.820717 19 1 0 6.338847 -2.744462 0.437084 20 1 0 5.787991 -1.873419 1.885626 21 1 0 3.084991 -0.477194 2.977924 22 6 0 2.715953 1.394544 2.007669 23 6 0 1.728017 2.392715 1.882920 24 6 0 2.086230 3.724433 1.707159 25 6 0 3.434555 4.086587 1.638538 26 6 0 4.426318 3.109207 1.759721 27 6 0 4.072093 1.779038 1.959727 28 1 0 4.842812 1.018599 2.049810 29 1 0 5.475457 3.386608 1.706566 30 1 0 3.711518 5.128274 1.500250 31 1 0 1.313372 4.482814 1.622140 32 1 0 0.682232 2.113183 1.955720 33 1 0 1.114026 -1.591660 2.679978 34 1 0 -0.509094 -1.391877 1.099307 35 1 0 -0.498902 -0.479545 -0.895944 36 6 0 0.933911 1.089497 -0.913997 37 6 0 2.269136 1.412009 -1.185628 38 6 0 2.598456 2.642795 -1.755914 39 6 0 1.608420 3.575893 -2.062428 40 6 0 0.272984 3.265377 -1.801286 41 6 0 -0.057502 2.030083 -1.246792 42 1 0 -1.102515 1.787545 -1.066360 43 1 0 -0.514224 3.974817 -2.043782 44 1 0 1.872525 4.530892 -2.509354 45 1 0 3.641948 2.866605 -1.959663 46 1 0 3.067108 0.711641 -0.970527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424158 0.000000 3 C 2.589953 1.417044 0.000000 4 C 3.325723 2.558325 1.375333 0.000000 5 C 2.753742 3.095889 3.233141 3.462284 0.000000 6 C 1.859628 2.497171 3.183183 3.795599 1.266823 7 C 2.692170 3.356693 4.300603 5.146624 2.509892 8 O 2.872626 3.430039 4.596495 5.647819 3.571545 9 O 3.904787 4.581579 5.343120 6.039287 2.858835 10 C 5.009646 5.662661 6.536368 7.358256 4.282072 11 H 5.869387 6.539401 7.299956 8.009282 4.731774 12 H 5.267963 5.682250 6.528975 7.483932 4.669072 13 H 5.065638 5.887528 6.929671 7.781797 4.837565 14 C 3.883259 4.000973 3.646220 3.389750 1.413430 15 O 4.477332 4.766227 4.372022 3.785253 2.344007 16 O 4.704102 4.459981 3.850198 3.676501 2.299874 17 C 5.978649 5.688226 4.864313 4.371437 3.607745 18 H 6.634635 6.184263 5.304319 4.948848 4.315025 19 H 6.487136 6.404581 5.711951 5.181542 3.930858 20 H 6.053823 5.687781 4.691146 3.924397 4.002540 21 H 4.285383 3.431554 2.081434 1.090780 3.867861 22 C 3.678501 3.341452 2.575834 1.453914 4.104042 23 C 3.689204 3.501261 3.152851 2.501478 4.936036 24 C 4.759760 4.802697 4.534544 3.769878 5.970929 25 C 5.628992 5.737358 5.296383 4.261377 6.288673 26 C 5.629356 5.651197 4.986037 3.754072 5.670245 27 C 4.772070 4.603708 3.774313 2.473934 4.581828 28 H 5.192692 4.962860 3.996567 2.677855 4.407817 29 H 6.550257 6.617140 5.905291 4.621152 6.273711 30 H 6.554361 6.750633 6.369316 5.347656 7.251891 31 H 5.185257 5.295002 5.218727 4.643988 6.756178 32 H 3.303027 2.978298 2.888329 2.719196 5.065836 33 H 3.411499 2.095278 1.091250 2.074439 3.707897 34 H 2.090882 1.089294 2.099103 3.429841 3.683702 35 H 1.088976 2.048968 3.420749 4.335158 3.445687 36 C 1.512501 2.664303 3.475627 3.693307 3.331421 37 C 2.602634 3.593461 3.997930 3.768426 3.204533 38 C 3.859949 4.874816 5.246840 4.848710 4.497809 39 C 4.326840 5.387987 5.949019 5.692936 5.585756 40 C 3.773779 4.822956 5.617470 5.648560 5.662729 41 C 2.464069 3.521917 4.476513 4.758602 4.695035 42 H 2.614471 3.496217 4.628537 5.162170 5.193990 43 H 4.614453 5.606094 6.463839 6.557732 6.686202 44 H 5.413200 6.460661 6.973741 6.625639 6.569954 45 H 4.741537 5.686510 5.881148 5.290818 4.855900 46 H 2.874511 3.656617 3.797628 3.427039 2.476396 6 7 8 9 10 6 C 0.000000 7 C 1.489782 0.000000 8 O 2.407820 1.216016 0.000000 9 O 2.339642 1.346105 2.257770 0.000000 10 C 3.667141 2.348037 2.640229 1.437638 0.000000 11 H 4.357902 3.227645 3.700230 2.019591 1.090208 12 H 4.021496 2.654993 2.645173 2.090246 1.093307 13 H 4.029103 2.644943 2.625302 2.090246 1.093249 14 C 2.669535 3.886081 4.966536 4.005825 5.402703 15 O 3.497369 4.762085 5.865101 4.817949 6.219580 16 O 3.447110 4.459217 5.462357 4.504628 5.774029 17 C 4.817580 5.861536 6.889275 5.801195 7.038263 18 H 5.439751 6.339702 7.298052 6.242563 7.364609 19 H 5.185111 6.163523 7.280309 5.903445 7.108586 20 H 5.186663 6.400350 7.384392 6.510000 7.821079 21 H 4.437514 5.767605 6.345085 6.525076 7.845034 22 C 4.418217 5.839805 6.365568 6.722132 8.084339 23 C 4.929839 6.220026 6.544046 7.247544 8.530857 24 C 5.999283 7.282687 7.628754 8.251820 9.538914 25 C 6.558322 7.933487 8.450855 8.744637 10.097688 26 C 6.193212 7.649761 8.323986 8.325448 9.734777 27 C 5.179085 6.661466 7.357104 7.347763 8.765927 28 H 5.233099 6.716494 7.526332 7.252085 8.683533 29 H 6.927939 8.390169 9.151222 8.943996 10.366318 30 H 7.507264 8.852224 9.361212 9.635639 10.972992 31 H 6.622501 7.793007 8.006416 8.827652 10.043307 32 H 4.815724 5.947753 6.077564 7.101602 8.288687 33 H 3.713017 4.632950 4.858817 5.607868 6.701824 34 H 2.919673 3.328724 3.085891 4.592546 5.462276 35 H 2.286521 2.466109 2.216362 3.759590 4.609727 36 C 2.739663 3.685158 4.005551 4.680835 5.831094 37 C 3.104597 4.262211 4.892751 4.958720 6.233078 38 C 4.436447 5.476208 6.063002 6.070962 7.272815 39 C 5.272492 6.122880 6.480191 6.834592 7.899922 40 C 5.068728 5.738671 5.842017 6.637981 7.589003 41 C 3.946380 4.582496 4.603955 5.626088 6.585762 42 H 4.262028 4.651238 4.387154 5.808763 6.612629 43 H 6.005942 6.539645 6.492850 7.464704 8.302119 44 H 6.312239 7.136021 7.498150 7.776271 8.806277 45 H 5.035842 6.127695 6.848465 6.549573 7.784220 46 H 2.786781 4.102198 4.943484 4.623684 5.996270 11 12 13 14 15 11 H 0.000000 12 H 1.795728 0.000000 13 H 1.795713 1.780473 0.000000 14 C 5.659618 5.791769 6.057288 0.000000 15 O 6.389286 6.748066 6.786192 1.228132 0.000000 16 O 5.980464 5.954207 6.588817 1.365304 2.283376 17 C 7.114570 7.240927 7.885528 2.356213 2.653349 18 H 7.415190 7.427680 8.289396 3.240986 3.715132 19 H 7.037664 7.432192 7.950865 2.626488 2.586356 20 H 7.978778 8.043757 8.598406 2.695859 2.709737 21 H 8.414682 7.917370 8.386683 3.457779 3.850221 22 C 8.713448 8.362684 8.386436 3.950841 3.918256 23 C 9.256575 8.821430 8.665998 5.072344 5.035887 24 C 10.224792 9.926537 9.597765 6.008733 5.724629 25 C 10.669099 10.564672 10.222165 6.041544 5.500129 26 C 10.212880 10.197492 9.996239 5.147578 4.507441 27 C 9.260516 9.139910 9.123185 4.026665 3.605997 28 H 9.083133 9.042838 9.156097 3.553624 3.077281 29 H 10.755415 10.877220 10.663790 5.566167 4.747718 30 H 11.523135 11.489601 11.045063 6.988508 6.346347 31 H 10.781783 10.427320 9.998027 6.936914 6.689177 32 H 9.107499 8.490610 8.364276 5.451666 5.623379 33 H 7.453003 6.530185 7.197568 4.043947 4.924019 34 H 6.412974 5.290505 5.678222 4.698505 5.606475 35 H 5.570401 4.813792 4.488830 4.728549 5.384312 36 C 6.579437 6.306285 5.757255 4.202953 4.383882 37 C 6.795470 6.848560 6.258544 3.686443 3.492796 38 C 7.766676 7.985053 7.182630 4.811034 4.333796 39 C 8.478769 8.594789 7.635074 6.076249 5.696756 40 C 8.308661 8.173149 7.230351 6.406442 6.284303 41 C 7.395305 7.055195 6.297823 5.607562 5.733165 42 H 7.519981 6.956766 6.248772 6.241157 6.530316 43 H 9.053526 8.863276 7.836638 7.477549 7.371385 44 H 9.332257 9.550497 8.496128 6.967953 6.462201 45 H 8.152952 8.555450 7.762076 4.894219 4.164301 46 H 6.453075 6.606090 6.200101 2.687137 2.409876 16 17 18 19 20 16 O 0.000000 17 C 1.432053 0.000000 18 H 2.017764 1.091064 0.000000 19 H 2.090914 1.093396 1.795063 0.000000 20 H 2.092233 1.095192 1.792360 1.777761 0.000000 21 H 3.387593 3.799723 4.249757 4.709985 3.232455 22 C 4.566706 5.095273 5.848425 5.720444 4.486858 23 C 5.810214 6.457512 7.213738 7.052715 5.889253 24 C 6.857616 7.368722 8.201014 7.845027 6.713481 25 C 6.900613 7.169449 8.059542 7.519417 6.412596 26 C 5.905839 5.985209 6.879222 6.298617 5.166873 27 C 4.654402 4.820873 5.665337 5.283813 4.036117 28 H 3.994482 3.915540 4.753250 4.358857 3.046980 29 H 6.285433 6.142911 7.049270 6.320368 5.272346 30 H 7.888135 8.092640 9.005372 8.367386 7.313273 31 H 7.820026 8.403925 9.228671 8.882189 7.777747 32 H 6.129283 6.942206 7.619041 7.609223 6.478170 33 H 3.878436 4.845832 5.061203 5.801576 4.749350 34 H 4.966853 6.254114 6.605519 7.011586 6.364233 35 H 5.497920 6.842544 7.438898 7.325410 7.014631 36 C 5.302324 6.405430 7.231918 6.762988 6.338679 37 C 4.950118 5.846065 6.797668 6.039205 5.710427 38 C 6.117547 6.849382 7.863902 6.915368 6.620433 39 C 7.359128 8.165368 9.153562 8.280785 7.921550 40 C 7.606400 8.580699 9.487702 8.827410 8.391415 41 C 6.701715 7.802993 8.624954 8.157512 7.695398 42 H 7.220262 8.407022 9.145564 8.841567 8.342419 43 H 8.660861 9.653219 10.547548 9.913022 9.453043 44 H 8.270560 8.986566 10.006169 9.031074 8.698386 45 H 6.206534 6.742841 7.805469 6.670962 6.469898 46 H 3.989044 4.814896 5.795198 4.962892 4.716285 21 22 23 24 25 21 H 0.000000 22 C 2.140324 0.000000 23 C 3.358094 1.409938 0.000000 24 C 4.501781 2.432126 1.390208 0.000000 25 C 4.769093 2.810648 2.416857 1.397801 0.000000 26 C 4.018141 2.434522 2.794524 2.420181 1.397694 27 C 2.664898 1.410408 2.424292 2.791416 2.415450 28 H 2.487715 2.160241 3.408518 3.877846 3.400718 29 H 4.718014 3.416701 3.881009 3.406022 2.158675 30 H 5.830723 3.897353 3.400587 2.157578 1.086712 31 H 5.438609 3.413690 2.146730 1.086131 2.157935 32 H 3.678071 2.157583 1.084944 2.151538 3.401502 33 H 2.283748 3.454791 4.109445 5.491120 6.221893 34 H 4.157318 4.357774 4.465630 5.769039 6.771758 35 H 5.277419 4.720008 4.575055 5.579649 6.537985 36 C 4.714734 3.435821 3.186177 3.891168 4.663818 37 C 4.644338 3.224454 3.266586 3.707962 4.060478 38 C 5.690367 3.966925 3.749841 3.664040 3.782314 39 C 6.634224 4.748748 4.120678 3.802652 4.158453 40 C 6.689923 4.896555 4.056110 3.975900 4.743660 41 C 5.831803 4.322902 3.621419 4.023958 4.974817 42 H 6.246638 4.917804 4.132359 4.648874 5.760822 43 H 7.615267 5.788446 4.790582 4.571063 5.400447 44 H 7.527365 5.563411 4.887202 4.298259 4.454475 45 H 5.989237 4.331761 4.318928 4.074520 3.805051 46 H 4.123580 3.075601 3.572301 4.148378 4.281646 26 27 28 29 30 26 C 0.000000 27 C 1.390981 0.000000 28 H 2.151340 1.086458 0.000000 29 H 1.086495 2.148908 2.474980 0.000000 30 H 2.157520 3.399781 4.297821 2.487458 0.000000 31 H 3.405313 3.877488 4.963934 4.304852 2.486480 32 H 3.879260 3.406292 4.303184 4.965753 4.298232 33 H 5.823771 4.542084 4.595041 6.689751 7.300427 34 H 6.712242 5.637579 5.946154 7.682287 7.777319 35 H 6.647517 5.843805 6.281386 7.577148 7.410601 36 C 4.839928 4.310678 4.905985 5.724483 5.464010 37 C 4.026040 3.643985 4.152907 4.748086 4.806769 38 C 3.989775 4.089459 4.707301 4.562802 4.244892 39 C 4.771495 5.047387 5.823363 5.403251 4.418776 40 C 5.473147 5.548662 6.384535 6.275783 5.118012 41 C 5.505294 5.234343 5.991974 6.416862 5.599155 42 H 6.348347 5.994484 6.756382 7.315452 6.397098 43 H 6.294828 6.471772 7.361695 7.091359 5.634494 44 H 5.173784 5.690649 6.476479 5.662551 4.451481 45 H 3.808924 4.090165 4.575268 4.131996 4.134124 46 H 3.879436 3.276541 3.517070 4.485802 5.101631 31 32 33 34 35 31 H 0.000000 32 H 2.474826 0.000000 33 H 6.169117 3.799587 0.000000 34 H 6.173065 3.799756 2.274413 0.000000 35 H 5.852358 4.031043 4.077445 2.193964 0.000000 36 C 4.253303 3.057214 4.487506 3.506120 2.124894 37 C 4.269297 3.588591 5.029833 4.560841 3.365105 38 C 4.055658 4.210538 6.309618 5.838469 4.481314 39 C 3.805996 4.375256 7.031248 6.257729 4.716786 40 C 3.779472 3.950966 6.661823 5.542120 3.929362 41 C 4.015714 3.287886 5.468914 4.173478 2.572189 42 H 4.508771 3.524816 5.510638 3.892426 2.352251 43 H 4.127609 4.570909 7.480025 6.219360 4.599903 44 H 4.169437 5.215266 8.061645 7.333057 5.773320 45 H 4.567681 4.965661 6.913233 6.687534 5.429075 46 H 4.900945 4.026770 4.737712 4.636618 3.760441 36 37 38 39 40 36 C 0.000000 37 C 1.400223 0.000000 38 C 2.427399 1.395891 0.000000 39 C 2.820642 2.426462 1.394559 0.000000 40 C 2.441016 2.792603 2.407797 1.395710 0.000000 41 C 1.406539 2.408112 2.772856 2.414557 1.393785 42 H 2.158128 3.394596 3.860585 3.396985 2.148510 43 H 3.420318 3.879627 3.397930 2.159885 1.087109 44 H 3.907602 3.411302 2.158601 1.086976 2.159032 45 H 3.403673 2.144666 1.086499 2.156128 3.396177 46 H 2.167142 1.083302 2.136779 3.394696 3.875418 41 42 43 44 45 41 C 0.000000 42 H 1.087856 0.000000 43 H 2.150763 2.466900 0.000000 44 H 3.401928 4.296398 2.494503 0.000000 45 H 3.859259 4.946947 4.302206 2.490556 0.000000 46 H 3.402617 4.307263 4.962473 4.287388 2.439816 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.700874 1.284426 1.018454 2 6 0 -0.596644 0.465788 2.179141 3 6 0 -0.039849 -0.823086 2.370969 4 6 0 0.940718 -1.524292 1.708898 5 6 0 -1.735077 -0.849187 -0.381979 6 6 0 -1.984209 0.291172 0.110317 7 6 0 -3.262281 1.048179 0.223998 8 8 0 -3.507523 1.895045 1.061476 9 8 0 -4.142401 0.656176 -0.716066 10 6 0 -5.419181 1.314964 -0.664757 11 1 0 -5.992602 0.892859 -1.490329 12 1 0 -5.915525 1.118876 0.289450 13 1 0 -5.300722 2.394562 -0.789775 14 6 0 -1.224807 -2.085991 -0.837747 15 8 0 -0.418795 -2.219334 -1.754738 16 8 0 -1.778094 -3.138582 -0.166943 17 6 0 -1.351475 -4.428627 -0.619223 18 1 0 -1.939645 -5.146176 -0.045114 19 1 0 -1.536604 -4.550757 -1.689890 20 1 0 -0.283397 -4.578894 -0.429288 21 1 0 0.895989 -2.605831 1.843339 22 6 0 2.124252 -1.071319 0.996208 23 6 0 2.786118 0.124343 1.342981 24 6 0 3.980620 0.476453 0.725031 25 6 0 4.532397 -0.347966 -0.259714 26 6 0 3.888523 -1.536372 -0.615615 27 6 0 2.705769 -1.903916 0.017499 28 1 0 2.202973 -2.825598 -0.261945 29 1 0 4.314010 -2.179715 -1.380821 30 1 0 5.465825 -0.069697 -0.741609 31 1 0 4.483172 1.396188 1.010007 32 1 0 2.367131 0.753757 2.121051 33 1 0 -0.594197 -1.416201 3.100174 34 1 0 -1.346160 0.723269 2.926463 35 1 0 -1.314955 2.150555 1.260521 36 6 0 0.357360 1.710895 0.025516 37 6 0 0.790605 0.990094 -1.094023 38 6 0 1.732640 1.536730 -1.967104 39 6 0 2.263607 2.806357 -1.741459 40 6 0 1.836946 3.537691 -0.631902 41 6 0 0.884383 2.998664 0.231064 42 1 0 0.541436 3.584025 1.081459 43 1 0 2.230416 4.533763 -0.445283 44 1 0 2.994415 3.226506 -2.427688 45 1 0 2.049232 0.957705 -2.830226 46 1 0 0.396457 0.004348 -1.309651 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2761407 0.1780277 0.1356091 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.3925108936 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.25D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000010 -0.000015 0.000113 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. SCF Done: E(RB3LYP) = -1151.12358120 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F 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 0.000011605 -0.000008076 0.000004859 2 6 -0.000013806 0.000015523 -0.000002576 3 6 0.000001740 -0.000006428 0.000008654 4 6 -0.000021749 0.000009470 0.000023686 5 6 0.000003786 -0.000011998 -0.000003725 6 6 -0.000003359 0.000009990 0.000000577 7 6 0.000001872 0.000000142 0.000000422 8 8 0.000000736 0.000000619 -0.000001992 9 8 -0.000000052 0.000002820 -0.000002149 10 6 0.000001504 -0.000001893 0.000000741 11 1 0.000000572 -0.000000003 -0.000001221 12 1 0.000000008 0.000001445 -0.000001761 13 1 0.000001318 0.000000485 -0.000002433 14 6 -0.000001867 0.000002283 0.000001126 15 8 0.000000745 0.000000130 -0.000000989 16 8 0.000000821 -0.000001051 -0.000005406 17 6 0.000000014 0.000001723 0.000006742 18 1 0.000000761 -0.000000167 0.000000258 19 1 0.000001222 -0.000001607 0.000000147 20 1 0.000000667 -0.000000446 -0.000002384 21 1 0.000005719 0.000000266 -0.000005852 22 6 0.000008693 -0.000005285 -0.000018416 23 6 0.000001470 -0.000000013 0.000004079 24 6 -0.000000036 0.000000433 0.000003088 25 6 -0.000000733 -0.000000272 0.000000507 26 6 -0.000000757 -0.000000262 -0.000000708 27 6 -0.000000214 -0.000000228 0.000004857 28 1 -0.000000319 -0.000000289 -0.000001184 29 1 -0.000000423 -0.000000088 0.000002156 30 1 -0.000000525 -0.000000179 0.000001462 31 1 -0.000000654 -0.000000305 0.000000238 32 1 -0.000000490 -0.000000424 0.000001416 33 1 0.000002897 -0.000003275 -0.000004851 34 1 0.000003690 -0.000005354 -0.000003795 35 1 -0.000000062 -0.000000834 -0.000002383 36 6 -0.000004121 -0.000003895 -0.000011727 37 6 0.000000526 0.000001136 -0.000000897 38 6 0.000000492 0.000000218 0.000000176 39 6 0.000000379 -0.000000507 -0.000000174 40 6 0.000000019 -0.000000311 0.000001124 41 6 0.000000702 0.000003196 0.000004688 42 1 0.000000103 -0.000000263 0.000000125 43 1 0.000000254 0.000000117 -0.000000328 44 1 0.000000152 0.000000517 0.000000906 45 1 -0.000000181 0.000000706 0.000000354 46 1 -0.000003120 0.000002231 0.000002563 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023686 RMS 0.000004849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009321 RMS 0.000002122 Search for a saddle point. Step number 87 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 50 54 68 69 70 71 72 73 74 76 77 78 79 80 81 82 83 84 85 86 87 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02082 0.00050 0.00189 0.00222 0.00435 Eigenvalues --- 0.00650 0.00738 0.01195 0.01496 0.01527 Eigenvalues --- 0.01663 0.01751 0.01867 0.01941 0.02016 Eigenvalues --- 0.02089 0.02106 0.02124 0.02134 0.02142 Eigenvalues --- 0.02151 0.02153 0.02156 0.02158 0.02168 Eigenvalues --- 0.02177 0.02222 0.02247 0.02285 0.02300 Eigenvalues --- 0.02337 0.02550 0.02679 0.03328 0.03436 Eigenvalues --- 0.04763 0.05086 0.05651 0.06376 0.06747 Eigenvalues --- 0.07276 0.07907 0.08062 0.09172 0.10167 Eigenvalues --- 0.10198 0.10633 0.10644 0.13440 0.15598 Eigenvalues --- 0.15958 0.15992 0.15994 0.15998 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16012 Eigenvalues --- 0.16014 0.16027 0.16030 0.16036 0.16068 Eigenvalues --- 0.16101 0.16374 0.18119 0.19499 0.20975 Eigenvalues --- 0.22001 0.22011 0.22036 0.22044 0.23551 Eigenvalues --- 0.23871 0.24704 0.24919 0.25141 0.25253 Eigenvalues --- 0.25683 0.27258 0.28390 0.29433 0.31484 Eigenvalues --- 0.31913 0.32649 0.34394 0.34431 0.34442 Eigenvalues --- 0.34453 0.34463 0.34471 0.34756 0.34761 Eigenvalues --- 0.34778 0.34787 0.34890 0.35149 0.35154 Eigenvalues --- 0.35175 0.35179 0.35183 0.35188 0.35202 Eigenvalues --- 0.35314 0.35481 0.36125 0.36229 0.37556 Eigenvalues --- 0.39570 0.40443 0.41262 0.41662 0.41747 Eigenvalues --- 0.42046 0.42236 0.45118 0.45342 0.45703 Eigenvalues --- 0.45931 0.46393 0.46410 0.46469 0.46725 Eigenvalues --- 0.47425 0.54909 0.55377 0.61779 0.65130 Eigenvalues --- 0.96872 0.97748 Eigenvectors required to have negative eigenvalues: R2 R9 D5 D13 D14 1 -0.73184 -0.25674 -0.22305 0.21936 0.20446 A24 D6 D25 D28 A23 1 -0.19019 -0.18624 0.12886 0.12512 0.10494 RFO step: Lambda0=3.679930839D-11 Lambda=-1.92539512D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026479 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69127 0.00000 0.00000 -0.00002 -0.00002 2.69125 R2 3.51419 -0.00000 0.00000 0.00011 0.00011 3.51430 R3 2.05787 0.00000 0.00000 0.00000 0.00000 2.05787 R4 2.85821 0.00000 0.00000 -0.00000 -0.00000 2.85821 R5 2.67783 0.00001 0.00000 0.00002 0.00002 2.67784 R6 2.05847 0.00000 0.00000 0.00000 0.00000 2.05847 R7 2.59900 0.00000 0.00000 -0.00001 -0.00001 2.59899 R8 2.06216 -0.00000 0.00000 -0.00000 -0.00000 2.06216 R9 6.54277 0.00001 0.00000 -0.00016 -0.00016 6.54261 R10 2.06128 0.00000 0.00000 0.00000 0.00000 2.06128 R11 2.74750 0.00000 0.00000 0.00000 0.00000 2.74750 R12 2.39395 0.00000 0.00000 -0.00001 -0.00001 2.39394 R13 2.67100 0.00000 0.00000 0.00001 0.00001 2.67100 R14 2.81528 -0.00000 0.00000 0.00000 0.00000 2.81528 R15 2.29794 -0.00000 0.00000 -0.00000 -0.00000 2.29793 R16 2.54377 0.00000 0.00000 0.00000 0.00000 2.54377 R17 2.71674 0.00000 0.00000 0.00000 0.00000 2.71675 R18 2.06019 0.00000 0.00000 0.00000 0.00000 2.06020 R19 2.06605 -0.00000 0.00000 -0.00000 -0.00000 2.06605 R20 2.06594 0.00000 0.00000 0.00000 0.00000 2.06594 R21 2.32083 0.00000 0.00000 0.00000 0.00000 2.32083 R22 2.58005 0.00000 0.00000 0.00000 0.00000 2.58005 R23 2.70619 0.00000 0.00000 0.00001 0.00001 2.70620 R24 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 R25 2.06622 0.00000 0.00000 0.00001 0.00001 2.06623 R26 2.06961 -0.00000 0.00000 -0.00001 -0.00001 2.06960 R27 2.66440 -0.00000 0.00000 -0.00000 -0.00000 2.66439 R28 2.66528 0.00000 0.00000 -0.00000 -0.00000 2.66528 R29 2.62711 0.00000 0.00000 0.00000 0.00000 2.62711 R30 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R31 2.64146 -0.00000 0.00000 0.00000 0.00000 2.64146 R32 2.05249 0.00000 0.00000 0.00000 0.00000 2.05249 R33 2.64126 -0.00000 0.00000 -0.00000 -0.00000 2.64126 R34 2.05359 -0.00000 0.00000 0.00000 0.00000 2.05359 R35 2.62857 0.00000 0.00000 0.00000 0.00000 2.62857 R36 2.05318 0.00000 0.00000 0.00000 0.00000 2.05318 R37 2.05311 -0.00000 0.00000 -0.00000 -0.00000 2.05311 R38 2.64604 -0.00000 0.00000 0.00000 0.00000 2.64604 R39 2.65797 0.00000 0.00000 0.00000 0.00000 2.65797 R40 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R41 2.04714 -0.00000 0.00000 -0.00000 -0.00000 2.04714 R42 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R43 2.05319 -0.00000 0.00000 -0.00000 -0.00000 2.05319 R44 2.63751 -0.00000 0.00000 0.00000 0.00000 2.63751 R45 2.05409 0.00000 0.00000 -0.00000 -0.00000 2.05409 R46 2.63387 -0.00000 0.00000 -0.00000 -0.00000 2.63387 R47 2.05434 -0.00000 0.00000 0.00000 0.00000 2.05434 R48 2.05575 0.00000 0.00000 -0.00000 -0.00000 2.05575 A1 1.71276 -0.00000 0.00000 0.00001 0.00001 1.71277 A2 1.89367 -0.00000 0.00000 0.00001 0.00001 1.89368 A3 2.27301 0.00000 0.00000 -0.00001 -0.00001 2.27300 A4 1.71551 -0.00000 0.00000 -0.00005 -0.00005 1.71547 A5 1.88898 0.00000 0.00000 0.00000 0.00000 1.88899 A6 1.89253 -0.00000 0.00000 0.00002 0.00002 1.89255 A7 2.29417 0.00000 0.00000 -0.00001 -0.00001 2.29416 A8 1.95294 -0.00000 0.00000 -0.00001 -0.00001 1.95293 A9 1.97413 -0.00000 0.00000 -0.00001 -0.00001 1.97412 A10 2.31680 -0.00000 0.00000 -0.00001 -0.00001 2.31679 A11 1.96624 0.00000 0.00000 -0.00000 -0.00000 1.96623 A12 1.98969 0.00000 0.00000 0.00000 0.00000 1.98969 A13 1.20284 -0.00000 0.00000 0.00003 0.00003 1.20286 A14 2.00089 -0.00000 0.00000 0.00002 0.00002 2.00091 A15 2.28830 0.00001 0.00000 0.00001 0.00001 2.28831 A16 1.80912 -0.00000 0.00000 -0.00010 -0.00010 1.80903 A17 1.84662 0.00000 0.00000 -0.00004 -0.00004 1.84658 A18 1.98527 -0.00001 0.00000 -0.00001 -0.00001 1.98526 A19 1.66376 -0.00000 0.00000 0.00003 0.00003 1.66379 A20 1.31305 0.00000 0.00000 0.00007 0.00007 1.31312 A21 2.96241 -0.00000 0.00000 0.00002 0.00002 2.96243 A22 2.13513 0.00001 0.00000 0.00003 0.00003 2.13516 A23 1.85810 -0.00000 0.00000 -0.00003 -0.00003 1.85807 A24 2.28600 -0.00000 0.00000 -0.00000 -0.00000 2.28600 A25 2.18885 0.00000 0.00000 0.00002 0.00002 2.18886 A26 1.93869 0.00000 0.00000 -0.00000 -0.00000 1.93868 A27 2.15545 -0.00000 0.00000 -0.00001 -0.00001 2.15544 A28 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A29 1.83659 0.00000 0.00000 0.00001 0.00001 1.83660 A30 1.93066 0.00000 0.00000 0.00000 0.00000 1.93067 A31 1.93073 0.00000 0.00000 -0.00000 -0.00000 1.93073 A32 1.93124 -0.00000 0.00000 0.00000 0.00000 1.93124 A33 1.93129 -0.00000 0.00000 -0.00001 -0.00001 1.93128 A34 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A35 2.18059 -0.00000 0.00000 -0.00002 -0.00002 2.18057 A36 1.94968 0.00000 0.00000 0.00003 0.00003 1.94971 A37 2.15209 -0.00000 0.00000 -0.00001 -0.00001 2.15208 A38 2.00271 0.00000 0.00000 0.00002 0.00002 2.00273 A39 1.83969 0.00000 0.00000 0.00001 0.00001 1.83970 A40 1.93847 0.00000 0.00000 -0.00000 -0.00000 1.93846 A41 1.93838 0.00000 0.00000 0.00002 0.00002 1.93839 A42 1.92892 -0.00000 0.00000 -0.00002 -0.00002 1.92890 A43 1.92223 0.00000 0.00000 0.00001 0.00001 1.92224 A44 1.89612 -0.00000 0.00000 -0.00001 -0.00001 1.89611 A45 2.12442 0.00000 0.00000 -0.00002 -0.00002 2.12441 A46 2.08502 -0.00000 0.00000 0.00001 0.00001 2.08503 A47 2.06887 -0.00000 0.00000 0.00000 0.00000 2.06887 A48 2.10459 0.00000 0.00000 -0.00000 -0.00000 2.10459 A49 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A50 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A51 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09780 A52 2.08910 0.00000 0.00000 -0.00000 -0.00000 2.08910 A53 2.09628 0.00000 0.00000 0.00000 0.00000 2.09629 A54 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A55 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A56 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A57 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A58 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A59 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A60 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A61 2.08113 0.00000 0.00000 0.00001 0.00001 2.08113 A62 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A63 2.20959 0.00000 0.00000 -0.00000 -0.00000 2.20959 A64 2.00907 -0.00000 0.00000 0.00000 0.00000 2.00907 A65 2.06260 -0.00000 0.00000 0.00000 0.00000 2.06260 A66 2.10286 0.00000 0.00000 -0.00000 -0.00000 2.10286 A67 2.11179 -0.00000 0.00000 -0.00001 -0.00001 2.11178 A68 2.06847 0.00000 0.00000 0.00001 0.00001 2.06848 A69 2.10862 -0.00000 0.00000 -0.00000 -0.00000 2.10862 A70 2.07696 0.00000 0.00000 0.00000 0.00000 2.07696 A71 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09761 A72 2.08207 -0.00000 0.00000 0.00000 0.00000 2.08207 A73 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A74 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10003 A75 2.09265 0.00000 0.00000 0.00000 0.00000 2.09266 A76 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A77 2.08912 0.00000 0.00000 -0.00000 -0.00000 2.08912 A78 2.11727 0.00000 0.00000 -0.00000 -0.00000 2.11727 A79 2.08147 -0.00000 0.00000 -0.00000 -0.00000 2.08147 A80 2.08444 0.00000 0.00000 0.00000 0.00000 2.08445 D1 1.23832 -0.00000 0.00000 -0.00003 -0.00003 1.23829 D2 -1.49853 0.00000 0.00000 0.00006 0.00006 -1.49847 D3 3.01194 -0.00000 0.00000 -0.00008 -0.00008 3.01186 D4 0.27509 0.00000 0.00000 0.00002 0.00002 0.27511 D5 -0.89685 -0.00001 0.00000 -0.00004 -0.00004 -0.89689 D6 2.64949 -0.00000 0.00000 0.00005 0.00005 2.64954 D7 -1.21573 0.00000 0.00000 0.00016 0.00016 -1.21557 D8 1.84010 -0.00000 0.00000 0.00016 0.00016 1.84026 D9 -3.13848 0.00000 0.00000 0.00017 0.00017 -3.13832 D10 -0.08265 0.00000 0.00000 0.00016 0.00016 -0.08249 D11 1.17930 0.00001 0.00000 0.00016 0.00016 1.17947 D12 -2.04805 0.00001 0.00000 0.00016 0.00016 -2.04789 D13 1.48580 0.00000 0.00000 0.00027 0.00027 1.48607 D14 -1.72424 0.00000 0.00000 0.00030 0.00030 -1.72394 D15 -0.57860 -0.00000 0.00000 0.00026 0.00026 -0.57835 D16 2.49454 0.00000 0.00000 0.00028 0.00028 2.49483 D17 -2.42262 0.00000 0.00000 0.00030 0.00030 -2.42232 D18 0.65053 0.00000 0.00000 0.00033 0.00033 0.65086 D19 0.44734 -0.00000 0.00000 -0.00005 -0.00005 0.44730 D20 -2.52631 0.00000 0.00000 0.00004 0.00004 -2.52627 D21 -3.10277 -0.00001 0.00000 -0.00014 -0.00014 -3.10291 D22 0.20677 -0.00000 0.00000 -0.00006 -0.00006 0.20671 D23 -1.08717 0.00000 0.00000 -0.00001 -0.00001 -1.08719 D24 -2.75966 0.00000 0.00000 0.00009 0.00009 -2.75957 D25 0.53461 -0.00000 0.00000 -0.00005 -0.00005 0.53456 D26 1.88475 -0.00000 0.00000 -0.00010 -0.00010 1.88465 D27 0.21227 0.00000 0.00000 0.00000 0.00000 0.21227 D28 -2.77665 -0.00001 0.00000 -0.00015 -0.00015 -2.77679 D29 0.62605 0.00000 0.00000 0.00010 0.00010 0.62616 D30 -2.58711 0.00000 0.00000 -0.00008 -0.00008 -2.58720 D31 2.57178 0.00000 0.00000 0.00015 0.00015 2.57193 D32 -0.64138 0.00000 0.00000 -0.00003 -0.00003 -0.64142 D33 -1.61762 -0.00001 0.00000 0.00007 0.00007 -1.61755 D34 1.45240 -0.00001 0.00000 -0.00011 -0.00011 1.45229 D35 0.50219 0.00001 0.00000 0.00019 0.00019 0.50238 D36 -2.74692 0.00000 0.00000 0.00012 0.00012 -2.74680 D37 1.82115 0.00001 0.00000 0.00019 0.00019 1.82135 D38 -1.42795 0.00000 0.00000 0.00013 0.00013 -1.42783 D39 -2.48780 -0.00000 0.00000 0.00004 0.00004 -2.48776 D40 0.54628 -0.00000 0.00000 -0.00002 -0.00002 0.54625 D41 0.40344 0.00000 0.00000 -0.00015 -0.00015 0.40328 D42 -2.62914 0.00000 0.00000 -0.00015 -0.00015 -2.62928 D43 0.00499 -0.00000 0.00000 -0.00130 -0.00130 0.00369 D44 -3.02758 -0.00000 0.00000 -0.00129 -0.00129 -3.02887 D45 -1.65733 -0.00000 0.00000 0.00006 0.00006 -1.65727 D46 1.52675 -0.00000 0.00000 0.00003 0.00003 1.52678 D47 -1.24635 0.00000 0.00000 0.00123 0.00123 -1.24512 D48 1.93773 -0.00000 0.00000 0.00121 0.00121 1.93894 D49 -0.35335 0.00000 0.00000 0.00002 0.00002 -0.35332 D50 2.80925 0.00000 0.00000 0.00003 0.00003 2.80927 D51 2.69224 0.00000 0.00000 0.00001 0.00001 2.69225 D52 -0.42836 0.00000 0.00000 0.00002 0.00002 -0.42834 D53 3.11938 -0.00000 0.00000 -0.00002 -0.00002 3.11936 D54 -0.00169 -0.00000 0.00000 -0.00001 -0.00001 -0.00170 D55 3.12935 0.00000 0.00000 0.00024 0.00024 3.12959 D56 -1.06754 0.00000 0.00000 0.00025 0.00025 -1.06729 D57 1.04295 0.00000 0.00000 0.00025 0.00025 1.04320 D58 3.09437 0.00000 0.00000 -0.00001 -0.00001 3.09437 D59 -0.00555 0.00000 0.00000 -0.00003 -0.00003 -0.00558 D60 -3.06270 -0.00000 0.00000 -0.00053 -0.00053 -3.06323 D61 -0.97319 -0.00000 0.00000 -0.00056 -0.00056 -0.97374 D62 1.13903 -0.00000 0.00000 -0.00056 -0.00056 1.13847 D63 3.04286 -0.00000 0.00000 -0.00006 -0.00006 3.04280 D64 -0.06680 -0.00000 0.00000 -0.00006 -0.00006 -0.06686 D65 0.00782 0.00000 0.00000 0.00000 0.00000 0.00782 D66 -3.10184 0.00000 0.00000 0.00001 0.00001 -3.10183 D67 -3.06561 0.00000 0.00000 0.00006 0.00006 -3.06555 D68 0.10928 0.00000 0.00000 0.00008 0.00008 0.10936 D69 -0.02810 -0.00000 0.00000 -0.00001 -0.00001 -0.02811 D70 -3.13640 -0.00000 0.00000 0.00001 0.00001 -3.13639 D71 0.01138 0.00000 0.00000 -0.00000 -0.00000 0.01138 D72 -3.13146 0.00000 0.00000 -0.00001 -0.00001 -3.13147 D73 3.12069 -0.00000 0.00000 -0.00001 -0.00001 3.12068 D74 -0.02215 -0.00000 0.00000 -0.00001 -0.00001 -0.02216 D75 -0.01071 -0.00000 0.00000 -0.00000 -0.00000 -0.01071 D76 3.14069 0.00000 0.00000 0.00001 0.00001 3.14069 D77 3.13214 -0.00000 0.00000 0.00000 0.00000 3.13215 D78 0.00035 0.00000 0.00000 0.00001 0.00001 0.00036 D79 -0.00948 -0.00000 0.00000 -0.00000 -0.00000 -0.00948 D80 3.14121 0.00000 0.00000 0.00001 0.00001 3.14122 D81 3.12231 -0.00000 0.00000 -0.00001 -0.00001 3.12230 D82 -0.01019 0.00000 0.00000 0.00000 0.00000 -0.01018 D83 0.02912 0.00000 0.00000 0.00000 0.00000 0.02912 D84 3.13715 0.00000 0.00000 -0.00001 -0.00001 3.13714 D85 -3.12154 -0.00000 0.00000 -0.00001 -0.00001 -3.12155 D86 -0.01350 -0.00000 0.00000 -0.00003 -0.00003 -0.01353 D87 3.08497 -0.00000 0.00000 -0.00004 -0.00004 3.08493 D88 -0.04384 -0.00000 0.00000 -0.00004 -0.00004 -0.04388 D89 0.01369 -0.00000 0.00000 -0.00007 -0.00007 0.01362 D90 -3.11512 -0.00000 0.00000 -0.00007 -0.00007 -3.11519 D91 -3.10677 0.00000 0.00000 0.00004 0.00004 -3.10673 D92 0.03585 -0.00000 0.00000 0.00001 0.00001 0.03585 D93 -0.02751 0.00000 0.00000 0.00007 0.00007 -0.02744 D94 3.11511 0.00000 0.00000 0.00003 0.00003 3.11514 D95 0.00346 0.00000 0.00000 0.00002 0.00002 0.00349 D96 -3.13793 0.00000 0.00000 0.00002 0.00002 -3.13791 D97 3.13259 0.00000 0.00000 0.00002 0.00002 3.13261 D98 -0.00881 0.00000 0.00000 0.00002 0.00002 -0.00879 D99 -0.00739 0.00000 0.00000 0.00002 0.00002 -0.00737 D100 -3.13813 -0.00000 0.00000 -0.00001 -0.00001 -3.13814 D101 3.13400 0.00000 0.00000 0.00003 0.00003 3.13403 D102 0.00326 0.00000 0.00000 -0.00000 -0.00000 0.00326 D103 -0.00618 -0.00000 0.00000 -0.00002 -0.00002 -0.00620 D104 -3.12915 -0.00000 0.00000 -0.00001 -0.00001 -3.12917 D105 3.12457 0.00000 0.00000 0.00001 0.00001 3.12457 D106 0.00160 0.00000 0.00000 0.00001 0.00001 0.00161 D107 0.02400 -0.00000 0.00000 -0.00002 -0.00002 0.02398 D108 -3.11862 0.00000 0.00000 0.00001 0.00001 -3.11860 D109 -3.13608 -0.00000 0.00000 -0.00003 -0.00003 -3.13611 D110 0.00449 -0.00000 0.00000 0.00001 0.00001 0.00449 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001243 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-9.607213D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4242 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8596 -DE/DX = 0.0 ! ! R3 R(1,35) 1.089 -DE/DX = 0.0 ! ! R4 R(1,36) 1.5125 -DE/DX = 0.0 ! ! R5 R(2,3) 1.417 -DE/DX = 0.0 ! ! R6 R(2,34) 1.0893 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3753 -DE/DX = 0.0 ! ! R8 R(3,33) 1.0913 -DE/DX = 0.0 ! ! R9 R(4,5) 3.4623 -DE/DX = 0.0 ! ! R10 R(4,21) 1.0908 -DE/DX = 0.0 ! ! R11 R(4,22) 1.4539 -DE/DX = 0.0 ! ! R12 R(5,6) 1.2668 -DE/DX = 0.0 ! ! R13 R(5,14) 1.4134 -DE/DX = 0.0 ! ! R14 R(6,7) 1.4898 -DE/DX = 0.0 ! ! R15 R(7,8) 1.216 -DE/DX = 0.0 ! ! R16 R(7,9) 1.3461 -DE/DX = 0.0 ! ! R17 R(9,10) 1.4376 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0902 -DE/DX = 0.0 ! ! R19 R(10,12) 1.0933 -DE/DX = 0.0 ! ! R20 R(10,13) 1.0932 -DE/DX = 0.0 ! ! R21 R(14,15) 1.2281 -DE/DX = 0.0 ! ! R22 R(14,16) 1.3653 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4321 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0911 -DE/DX = 0.0 ! ! R25 R(17,19) 1.0934 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0952 -DE/DX = 0.0 ! ! R27 R(22,23) 1.4099 -DE/DX = 0.0 ! ! R28 R(22,27) 1.4104 -DE/DX = 0.0 ! ! R29 R(23,24) 1.3902 -DE/DX = 0.0 ! ! R30 R(23,32) 1.0849 -DE/DX = 0.0 ! ! R31 R(24,25) 1.3978 -DE/DX = 0.0 ! ! R32 R(24,31) 1.0861 -DE/DX = 0.0 ! ! R33 R(25,26) 1.3977 -DE/DX = 0.0 ! ! R34 R(25,30) 1.0867 -DE/DX = 0.0 ! ! R35 R(26,27) 1.391 -DE/DX = 0.0 ! ! R36 R(26,29) 1.0865 -DE/DX = 0.0 ! ! R37 R(27,28) 1.0865 -DE/DX = 0.0 ! ! R38 R(36,37) 1.4002 -DE/DX = 0.0 ! ! R39 R(36,41) 1.4065 -DE/DX = 0.0 ! ! R40 R(37,38) 1.3959 -DE/DX = 0.0 ! ! R41 R(37,46) 1.0833 -DE/DX = 0.0 ! ! R42 R(38,39) 1.3946 -DE/DX = 0.0 ! ! R43 R(38,45) 1.0865 -DE/DX = 0.0 ! ! R44 R(39,40) 1.3957 -DE/DX = 0.0 ! ! R45 R(39,44) 1.087 -DE/DX = 0.0 ! ! R46 R(40,41) 1.3938 -DE/DX = 0.0 ! ! R47 R(40,43) 1.0871 -DE/DX = 0.0 ! ! R48 R(41,42) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 98.1338 -DE/DX = 0.0 ! ! A2 A(2,1,35) 108.4995 -DE/DX = 0.0 ! ! A3 A(2,1,36) 130.2338 -DE/DX = 0.0 ! ! A4 A(6,1,35) 98.2918 -DE/DX = 0.0 ! ! A5 A(6,1,36) 108.2308 -DE/DX = 0.0 ! ! A6 A(35,1,36) 108.4338 -DE/DX = 0.0 ! ! A7 A(1,2,3) 131.4461 -DE/DX = 0.0 ! ! A8 A(1,2,34) 111.895 -DE/DX = 0.0 ! ! A9 A(3,2,34) 113.1092 -DE/DX = 0.0 ! ! A10 A(2,3,4) 132.7427 -DE/DX = 0.0 ! ! A11 A(2,3,33) 112.657 -DE/DX = 0.0 ! ! A12 A(4,3,33) 114.0009 -DE/DX = 0.0 ! ! A13 A(3,4,5) 68.9175 -DE/DX = 0.0 ! ! A14 A(3,4,21) 114.6426 -DE/DX = 0.0 ! ! A15 A(3,4,22) 131.1099 -DE/DX = 0.0 ! ! A16 A(5,4,21) 103.6551 -DE/DX = 0.0 ! ! A17 A(5,4,22) 105.8038 -DE/DX = 0.0 ! ! A18 A(21,4,22) 113.7478 -DE/DX = 0.0 ! ! A19 A(4,5,6) 95.3264 -DE/DX = 0.0 ! ! A20 A(4,5,14) 75.2324 -DE/DX = 0.0 ! ! A21 A(6,5,14) 169.7336 -DE/DX = 0.0 ! ! A22 A(1,6,5) 122.334 -DE/DX = 0.0 ! ! A23 A(1,6,7) 106.4613 -DE/DX = 0.0 ! ! A24 A(5,6,7) 130.9783 -DE/DX = 0.0 ! ! A25 A(6,7,8) 125.4117 -DE/DX = 0.0 ! ! A26 A(6,7,9) 111.0786 -DE/DX = 0.0 ! ! A27 A(8,7,9) 123.4983 -DE/DX = 0.0 ! ! A28 A(7,9,10) 114.9798 -DE/DX = 0.0 ! ! A29 A(9,10,11) 105.2288 -DE/DX = 0.0 ! ! A30 A(9,10,12) 110.6188 -DE/DX = 0.0 ! ! A31 A(9,10,13) 110.6225 -DE/DX = 0.0 ! ! A32 A(11,10,12) 110.6519 -DE/DX = 0.0 ! ! A33 A(11,10,13) 110.655 -DE/DX = 0.0 ! ! A34 A(12,10,13) 109.0329 -DE/DX = 0.0 ! ! A35 A(5,14,15) 124.9388 -DE/DX = 0.0 ! ! A36 A(5,14,16) 111.7086 -DE/DX = 0.0 ! ! A37 A(15,14,16) 123.3055 -DE/DX = 0.0 ! ! A38 A(14,16,17) 114.7467 -DE/DX = 0.0 ! ! A39 A(16,17,18) 105.4063 -DE/DX = 0.0 ! ! A40 A(16,17,19) 111.066 -DE/DX = 0.0 ! ! A41 A(16,17,20) 111.0609 -DE/DX = 0.0 ! ! A42 A(18,17,19) 110.519 -DE/DX = 0.0 ! ! A43 A(18,17,20) 110.1356 -DE/DX = 0.0 ! ! A44 A(19,17,20) 108.6398 -DE/DX = 0.0 ! ! A45 A(4,22,23) 121.7204 -DE/DX = 0.0 ! ! A46 A(4,22,27) 119.463 -DE/DX = 0.0 ! ! A47 A(23,22,27) 118.5372 -DE/DX = 0.0 ! ! A48 A(22,23,24) 120.5844 -DE/DX = 0.0 ! ! A49 A(22,23,32) 119.1479 -DE/DX = 0.0 ! ! A50 A(24,23,32) 120.2423 -DE/DX = 0.0 ! ! A51 A(23,24,25) 120.1949 -DE/DX = 0.0 ! ! A52 A(23,24,31) 119.6969 -DE/DX = 0.0 ! ! A53 A(25,24,31) 120.1082 -DE/DX = 0.0 ! ! A54 A(24,25,26) 119.9354 -DE/DX = 0.0 ! ! A55 A(24,25,30) 120.0293 -DE/DX = 0.0 ! ! A56 A(26,25,30) 120.0329 -DE/DX = 0.0 ! ! A57 A(25,26,27) 120.0316 -DE/DX = 0.0 ! ! A58 A(25,26,29) 120.1585 -DE/DX = 0.0 ! ! A59 A(27,26,29) 119.8078 -DE/DX = 0.0 ! ! A60 A(22,27,26) 120.6932 -DE/DX = 0.0 ! ! A61 A(22,27,28) 119.2398 -DE/DX = 0.0 ! ! A62 A(26,27,28) 120.0395 -DE/DX = 0.0 ! ! A63 A(1,36,37) 126.6 -DE/DX = 0.0 ! ! A64 A(1,36,41) 115.1111 -DE/DX = 0.0 ! ! A65 A(37,36,41) 118.1782 -DE/DX = 0.0 ! ! A66 A(36,37,38) 120.4848 -DE/DX = 0.0 ! ! A67 A(36,37,46) 120.9967 -DE/DX = 0.0 ! ! A68 A(38,37,46) 118.5146 -DE/DX = 0.0 ! ! A69 A(37,38,39) 120.815 -DE/DX = 0.0 ! ! A70 A(37,38,45) 119.0009 -DE/DX = 0.0 ! ! A71 A(39,38,45) 120.1841 -DE/DX = 0.0 ! ! A72 A(38,39,40) 119.2936 -DE/DX = 0.0 ! ! A73 A(38,39,44) 120.3803 -DE/DX = 0.0 ! ! A74 A(40,39,44) 120.3232 -DE/DX = 0.0 ! ! A75 A(39,40,41) 119.9002 -DE/DX = 0.0 ! ! A76 A(39,40,43) 120.3933 -DE/DX = 0.0 ! ! A77 A(41,40,43) 119.6979 -DE/DX = 0.0 ! ! A78 A(36,41,40) 121.3107 -DE/DX = 0.0 ! ! A79 A(36,41,42) 119.2594 -DE/DX = 0.0 ! ! A80 A(40,41,42) 119.4299 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 70.9507 -DE/DX = 0.0 ! ! D2 D(6,1,2,34) -85.8595 -DE/DX = 0.0 ! ! D3 D(35,1,2,3) 172.5717 -DE/DX = 0.0 ! ! D4 D(35,1,2,34) 15.7615 -DE/DX = 0.0 ! ! D5 D(36,1,2,3) -51.3855 -DE/DX = 0.0 ! ! D6 D(36,1,2,34) 151.8043 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -69.6562 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 105.4301 -DE/DX = 0.0 ! ! D9 D(35,1,6,5) -179.8219 -DE/DX = 0.0 ! ! D10 D(35,1,6,7) -4.7356 -DE/DX = 0.0 ! ! D11 D(36,1,6,5) 67.5691 -DE/DX = 0.0 ! ! D12 D(36,1,6,7) -117.3446 -DE/DX = 0.0 ! ! D13 D(2,1,36,37) 85.1301 -DE/DX = 0.0 ! ! D14 D(2,1,36,41) -98.7915 -DE/DX = 0.0 ! ! D15 D(6,1,36,37) -33.1515 -DE/DX = 0.0 ! ! D16 D(6,1,36,41) 142.9268 -DE/DX = 0.0 ! ! D17 D(35,1,36,37) -138.8059 -DE/DX = 0.0 ! ! D18 D(35,1,36,41) 37.2725 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 25.6308 -DE/DX = 0.0 ! ! D20 D(1,2,3,33) -144.7468 -DE/DX = 0.0 ! ! D21 D(34,2,3,4) -177.7756 -DE/DX = 0.0 ! ! D22 D(34,2,3,33) 11.8468 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -62.2905 -DE/DX = 0.0 ! ! D24 D(2,3,4,21) -158.1169 -DE/DX = 0.0 ! ! D25 D(2,3,4,22) 30.631 -DE/DX = 0.0 ! ! D26 D(33,3,4,5) 107.9884 -DE/DX = 0.0 ! ! D27 D(33,3,4,21) 12.162 -DE/DX = 0.0 ! ! D28 D(33,3,4,22) -159.0901 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 35.8703 -DE/DX = 0.0 ! ! D30 D(3,4,5,14) -148.2305 -DE/DX = 0.0 ! ! D31 D(21,4,5,6) 147.3522 -DE/DX = 0.0 ! ! D32 D(21,4,5,14) -36.7486 -DE/DX = 0.0 ! ! D33 D(22,4,5,6) -92.6828 -DE/DX = 0.0 ! ! D34 D(22,4,5,14) 83.2164 -DE/DX = 0.0 ! ! D35 D(3,4,22,23) 28.7732 -DE/DX = 0.0 ! ! D36 D(3,4,22,27) -157.387 -DE/DX = 0.0 ! ! D37 D(5,4,22,23) 104.3444 -DE/DX = 0.0 ! ! D38 D(5,4,22,27) -81.8157 -DE/DX = 0.0 ! ! D39 D(21,4,22,23) -142.5406 -DE/DX = 0.0 ! ! D40 D(21,4,22,27) 31.2993 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 23.1152 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) -150.6383 -DE/DX = 0.0 ! ! D43 D(14,5,6,1) 0.2859 -DE/DX = 0.0 ! ! D44 D(14,5,6,7) -173.4676 -DE/DX = 0.0 ! ! D45 D(4,5,14,15) -94.9579 -DE/DX = 0.0 ! ! D46 D(4,5,14,16) 87.4761 -DE/DX = 0.0 ! ! D47 D(6,5,14,15) -71.4105 -DE/DX = 0.0 ! ! D48 D(6,5,14,16) 111.0235 -DE/DX = 0.0 ! ! D49 D(1,6,7,8) -20.2452 -DE/DX = 0.0 ! ! D50 D(1,6,7,9) 160.9579 -DE/DX = 0.0 ! ! D51 D(5,6,7,8) 154.2537 -DE/DX = 0.0 ! ! D52 D(5,6,7,9) -24.5432 -DE/DX = 0.0 ! ! D53 D(6,7,9,10) 178.7271 -DE/DX = 0.0 ! ! D54 D(8,7,9,10) -0.097 -DE/DX = 0.0 ! ! D55 D(7,9,10,11) 179.2985 -DE/DX = 0.0 ! ! D56 D(7,9,10,12) -61.1655 -DE/DX = 0.0 ! ! D57 D(7,9,10,13) 59.7569 -DE/DX = 0.0 ! ! D58 D(5,14,16,17) 177.2944 -DE/DX = 0.0 ! ! D59 D(15,14,16,17) -0.3182 -DE/DX = 0.0 ! ! D60 D(14,16,17,18) -175.4799 -DE/DX = 0.0 ! ! D61 D(14,16,17,19) -55.7596 -DE/DX = 0.0 ! ! D62 D(14,16,17,20) 65.2616 -DE/DX = 0.0 ! ! D63 D(4,22,23,24) 174.3431 -DE/DX = 0.0 ! ! D64 D(4,22,23,32) -3.8273 -DE/DX = 0.0 ! ! D65 D(27,22,23,24) 0.4481 -DE/DX = 0.0 ! ! D66 D(27,22,23,32) -177.7223 -DE/DX = 0.0 ! ! D67 D(4,22,27,26) -175.6463 -DE/DX = 0.0 ! ! D68 D(4,22,27,28) 6.2612 -DE/DX = 0.0 ! ! D69 D(23,22,27,26) -1.6102 -DE/DX = 0.0 ! ! D70 D(23,22,27,28) -179.7027 -DE/DX = 0.0 ! ! D71 D(22,23,24,25) 0.6521 -DE/DX = 0.0 ! ! D72 D(22,23,24,31) -179.4196 -DE/DX = 0.0 ! ! D73 D(32,23,24,25) 178.8025 -DE/DX = 0.0 ! ! D74 D(32,23,24,31) -1.2692 -DE/DX = 0.0 ! ! D75 D(23,24,25,26) -0.6135 -DE/DX = 0.0 ! ! D76 D(23,24,25,30) 179.9481 -DE/DX = 0.0 ! ! D77 D(31,24,25,26) 179.4585 -DE/DX = 0.0 ! ! D78 D(31,24,25,30) 0.02 -DE/DX = 0.0 ! ! D79 D(24,25,26,27) -0.5432 -DE/DX = 0.0 ! ! D80 D(24,25,26,29) 179.9779 -DE/DX = 0.0 ! ! D81 D(30,25,26,27) 178.8952 -DE/DX = 0.0 ! ! D82 D(30,25,26,29) -0.5837 -DE/DX = 0.0 ! ! D83 D(25,26,27,22) 1.6683 -DE/DX = 0.0 ! ! D84 D(25,26,27,28) 179.7456 -DE/DX = 0.0 ! ! D85 D(29,26,27,22) -178.851 -DE/DX = 0.0 ! ! D86 D(29,26,27,28) -0.7737 -DE/DX = 0.0 ! ! D87 D(1,36,37,38) 176.7557 -DE/DX = 0.0 ! ! D88 D(1,36,37,46) -2.5119 -DE/DX = 0.0 ! ! D89 D(41,36,37,38) 0.7843 -DE/DX = 0.0 ! ! D90 D(41,36,37,46) -178.4833 -DE/DX = 0.0 ! ! D91 D(1,36,41,40) -178.0049 -DE/DX = 0.0 ! ! D92 D(1,36,41,42) 2.054 -DE/DX = 0.0 ! ! D93 D(37,36,41,40) -1.576 -DE/DX = 0.0 ! ! D94 D(37,36,41,42) 178.4828 -DE/DX = 0.0 ! ! D95 D(36,37,38,39) 0.1984 -DE/DX = 0.0 ! ! D96 D(36,37,38,45) -179.7903 -DE/DX = 0.0 ! ! D97 D(46,37,38,39) 179.4839 -DE/DX = 0.0 ! ! D98 D(46,37,38,45) -0.5047 -DE/DX = 0.0 ! ! D99 D(37,38,39,40) -0.4234 -DE/DX = 0.0 ! ! D100 D(37,38,39,44) -179.8017 -DE/DX = 0.0 ! ! D101 D(45,38,39,40) 179.5652 -DE/DX = 0.0 ! ! D102 D(45,38,39,44) 0.1868 -DE/DX = 0.0 ! ! D103 D(38,39,40,41) -0.3541 -DE/DX = 0.0 ! ! D104 D(38,39,40,43) -179.2872 -DE/DX = 0.0 ! ! D105 D(44,39,40,41) 179.0245 -DE/DX = 0.0 ! ! D106 D(44,39,40,43) 0.0915 -DE/DX = 0.0 ! ! D107 D(39,40,41,36) 1.3754 -DE/DX = 0.0 ! ! D108 D(39,40,41,42) -178.6835 -DE/DX = 0.0 ! ! D109 D(43,40,41,36) -179.6841 -DE/DX = 0.0 ! ! D110 D(43,40,41,42) 0.257 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416501 -0.221638 -0.365482 2 6 0 0.302207 -0.674894 0.979778 3 6 0 1.243693 -0.718856 2.037930 4 6 0 2.374220 0.014645 2.312567 5 6 0 2.707690 -1.719476 -0.665526 6 6 0 1.496443 -1.589952 -1.013294 7 6 0 0.619681 -2.462657 -1.843430 8 8 0 -0.593399 -2.511979 -1.774886 9 8 0 1.348204 -3.225819 -2.679394 10 6 0 0.584767 -4.123936 -3.502409 11 1 0 1.320033 -4.645490 -4.115531 12 1 0 0.026271 -4.831949 -2.884250 13 1 0 -0.116732 -3.568425 -4.130501 14 6 0 4.016451 -1.659346 -0.135135 15 8 0 4.854619 -0.809883 -0.425300 16 8 0 4.266506 -2.700700 0.711687 17 6 0 5.596946 -2.737372 1.240232 18 1 0 5.652911 -3.659503 1.820717 19 1 0 6.338847 -2.744462 0.437084 20 1 0 5.787991 -1.873419 1.885626 21 1 0 3.084991 -0.477194 2.977924 22 6 0 2.715953 1.394544 2.007669 23 6 0 1.728017 2.392715 1.882920 24 6 0 2.086230 3.724433 1.707159 25 6 0 3.434555 4.086587 1.638538 26 6 0 4.426318 3.109207 1.759721 27 6 0 4.072093 1.779038 1.959727 28 1 0 4.842812 1.018599 2.049810 29 1 0 5.475457 3.386608 1.706566 30 1 0 3.711518 5.128274 1.500250 31 1 0 1.313372 4.482814 1.622140 32 1 0 0.682232 2.113183 1.955720 33 1 0 1.114026 -1.591660 2.679978 34 1 0 -0.509094 -1.391877 1.099307 35 1 0 -0.498902 -0.479545 -0.895944 36 6 0 0.933911 1.089497 -0.913997 37 6 0 2.269136 1.412009 -1.185628 38 6 0 2.598456 2.642795 -1.755914 39 6 0 1.608420 3.575893 -2.062428 40 6 0 0.272984 3.265377 -1.801286 41 6 0 -0.057502 2.030083 -1.246792 42 1 0 -1.102515 1.787545 -1.066360 43 1 0 -0.514224 3.974817 -2.043782 44 1 0 1.872525 4.530892 -2.509354 45 1 0 3.641948 2.866605 -1.959663 46 1 0 3.067108 0.711641 -0.970527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424158 0.000000 3 C 2.589953 1.417044 0.000000 4 C 3.325723 2.558325 1.375333 0.000000 5 C 2.753742 3.095889 3.233141 3.462284 0.000000 6 C 1.859628 2.497171 3.183183 3.795599 1.266823 7 C 2.692170 3.356693 4.300603 5.146624 2.509892 8 O 2.872626 3.430039 4.596495 5.647819 3.571545 9 O 3.904787 4.581579 5.343120 6.039287 2.858835 10 C 5.009646 5.662661 6.536368 7.358256 4.282072 11 H 5.869387 6.539401 7.299956 8.009282 4.731774 12 H 5.267963 5.682250 6.528975 7.483932 4.669072 13 H 5.065638 5.887528 6.929671 7.781797 4.837565 14 C 3.883259 4.000973 3.646220 3.389750 1.413430 15 O 4.477332 4.766227 4.372022 3.785253 2.344007 16 O 4.704102 4.459981 3.850198 3.676501 2.299874 17 C 5.978649 5.688226 4.864313 4.371437 3.607745 18 H 6.634635 6.184263 5.304319 4.948848 4.315025 19 H 6.487136 6.404581 5.711951 5.181542 3.930858 20 H 6.053823 5.687781 4.691146 3.924397 4.002540 21 H 4.285383 3.431554 2.081434 1.090780 3.867861 22 C 3.678501 3.341452 2.575834 1.453914 4.104042 23 C 3.689204 3.501261 3.152851 2.501478 4.936036 24 C 4.759760 4.802697 4.534544 3.769878 5.970929 25 C 5.628992 5.737358 5.296383 4.261377 6.288673 26 C 5.629356 5.651197 4.986037 3.754072 5.670245 27 C 4.772070 4.603708 3.774313 2.473934 4.581828 28 H 5.192692 4.962860 3.996567 2.677855 4.407817 29 H 6.550257 6.617140 5.905291 4.621152 6.273711 30 H 6.554361 6.750633 6.369316 5.347656 7.251891 31 H 5.185257 5.295002 5.218727 4.643988 6.756178 32 H 3.303027 2.978298 2.888329 2.719196 5.065836 33 H 3.411499 2.095278 1.091250 2.074439 3.707897 34 H 2.090882 1.089294 2.099103 3.429841 3.683702 35 H 1.088976 2.048968 3.420749 4.335158 3.445687 36 C 1.512501 2.664303 3.475627 3.693307 3.331421 37 C 2.602634 3.593461 3.997930 3.768426 3.204533 38 C 3.859949 4.874816 5.246840 4.848710 4.497809 39 C 4.326840 5.387987 5.949019 5.692936 5.585756 40 C 3.773779 4.822956 5.617470 5.648560 5.662729 41 C 2.464069 3.521917 4.476513 4.758602 4.695035 42 H 2.614471 3.496217 4.628537 5.162170 5.193990 43 H 4.614453 5.606094 6.463839 6.557732 6.686202 44 H 5.413200 6.460661 6.973741 6.625639 6.569954 45 H 4.741537 5.686510 5.881148 5.290818 4.855900 46 H 2.874511 3.656617 3.797628 3.427039 2.476396 6 7 8 9 10 6 C 0.000000 7 C 1.489782 0.000000 8 O 2.407820 1.216016 0.000000 9 O 2.339642 1.346105 2.257770 0.000000 10 C 3.667141 2.348037 2.640229 1.437638 0.000000 11 H 4.357902 3.227645 3.700230 2.019591 1.090208 12 H 4.021496 2.654993 2.645173 2.090246 1.093307 13 H 4.029103 2.644943 2.625302 2.090246 1.093249 14 C 2.669535 3.886081 4.966536 4.005825 5.402703 15 O 3.497369 4.762085 5.865101 4.817949 6.219580 16 O 3.447110 4.459217 5.462357 4.504628 5.774029 17 C 4.817580 5.861536 6.889275 5.801195 7.038263 18 H 5.439751 6.339702 7.298052 6.242563 7.364609 19 H 5.185111 6.163523 7.280309 5.903445 7.108586 20 H 5.186663 6.400350 7.384392 6.510000 7.821079 21 H 4.437514 5.767605 6.345085 6.525076 7.845034 22 C 4.418217 5.839805 6.365568 6.722132 8.084339 23 C 4.929839 6.220026 6.544046 7.247544 8.530857 24 C 5.999283 7.282687 7.628754 8.251820 9.538914 25 C 6.558322 7.933487 8.450855 8.744637 10.097688 26 C 6.193212 7.649761 8.323986 8.325448 9.734777 27 C 5.179085 6.661466 7.357104 7.347763 8.765927 28 H 5.233099 6.716494 7.526332 7.252085 8.683533 29 H 6.927939 8.390169 9.151222 8.943996 10.366318 30 H 7.507264 8.852224 9.361212 9.635639 10.972992 31 H 6.622501 7.793007 8.006416 8.827652 10.043307 32 H 4.815724 5.947753 6.077564 7.101602 8.288687 33 H 3.713017 4.632950 4.858817 5.607868 6.701824 34 H 2.919673 3.328724 3.085891 4.592546 5.462276 35 H 2.286521 2.466109 2.216362 3.759590 4.609727 36 C 2.739663 3.685158 4.005551 4.680835 5.831094 37 C 3.104597 4.262211 4.892751 4.958720 6.233078 38 C 4.436447 5.476208 6.063002 6.070962 7.272815 39 C 5.272492 6.122880 6.480191 6.834592 7.899922 40 C 5.068728 5.738671 5.842017 6.637981 7.589003 41 C 3.946380 4.582496 4.603955 5.626088 6.585762 42 H 4.262028 4.651238 4.387154 5.808763 6.612629 43 H 6.005942 6.539645 6.492850 7.464704 8.302119 44 H 6.312239 7.136021 7.498150 7.776271 8.806277 45 H 5.035842 6.127695 6.848465 6.549573 7.784220 46 H 2.786781 4.102198 4.943484 4.623684 5.996270 11 12 13 14 15 11 H 0.000000 12 H 1.795728 0.000000 13 H 1.795713 1.780473 0.000000 14 C 5.659618 5.791769 6.057288 0.000000 15 O 6.389286 6.748066 6.786192 1.228132 0.000000 16 O 5.980464 5.954207 6.588817 1.365304 2.283376 17 C 7.114570 7.240927 7.885528 2.356213 2.653349 18 H 7.415190 7.427680 8.289396 3.240986 3.715132 19 H 7.037664 7.432192 7.950865 2.626488 2.586356 20 H 7.978778 8.043757 8.598406 2.695859 2.709737 21 H 8.414682 7.917370 8.386683 3.457779 3.850221 22 C 8.713448 8.362684 8.386436 3.950841 3.918256 23 C 9.256575 8.821430 8.665998 5.072344 5.035887 24 C 10.224792 9.926537 9.597765 6.008733 5.724629 25 C 10.669099 10.564672 10.222165 6.041544 5.500129 26 C 10.212880 10.197492 9.996239 5.147578 4.507441 27 C 9.260516 9.139910 9.123185 4.026665 3.605997 28 H 9.083133 9.042838 9.156097 3.553624 3.077281 29 H 10.755415 10.877220 10.663790 5.566167 4.747718 30 H 11.523135 11.489601 11.045063 6.988508 6.346347 31 H 10.781783 10.427320 9.998027 6.936914 6.689177 32 H 9.107499 8.490610 8.364276 5.451666 5.623379 33 H 7.453003 6.530185 7.197568 4.043947 4.924019 34 H 6.412974 5.290505 5.678222 4.698505 5.606475 35 H 5.570401 4.813792 4.488830 4.728549 5.384312 36 C 6.579437 6.306285 5.757255 4.202953 4.383882 37 C 6.795470 6.848560 6.258544 3.686443 3.492796 38 C 7.766676 7.985053 7.182630 4.811034 4.333796 39 C 8.478769 8.594789 7.635074 6.076249 5.696756 40 C 8.308661 8.173149 7.230351 6.406442 6.284303 41 C 7.395305 7.055195 6.297823 5.607562 5.733165 42 H 7.519981 6.956766 6.248772 6.241157 6.530316 43 H 9.053526 8.863276 7.836638 7.477549 7.371385 44 H 9.332257 9.550497 8.496128 6.967953 6.462201 45 H 8.152952 8.555450 7.762076 4.894219 4.164301 46 H 6.453075 6.606090 6.200101 2.687137 2.409876 16 17 18 19 20 16 O 0.000000 17 C 1.432053 0.000000 18 H 2.017764 1.091064 0.000000 19 H 2.090914 1.093396 1.795063 0.000000 20 H 2.092233 1.095192 1.792360 1.777761 0.000000 21 H 3.387593 3.799723 4.249757 4.709985 3.232455 22 C 4.566706 5.095273 5.848425 5.720444 4.486858 23 C 5.810214 6.457512 7.213738 7.052715 5.889253 24 C 6.857616 7.368722 8.201014 7.845027 6.713481 25 C 6.900613 7.169449 8.059542 7.519417 6.412596 26 C 5.905839 5.985209 6.879222 6.298617 5.166873 27 C 4.654402 4.820873 5.665337 5.283813 4.036117 28 H 3.994482 3.915540 4.753250 4.358857 3.046980 29 H 6.285433 6.142911 7.049270 6.320368 5.272346 30 H 7.888135 8.092640 9.005372 8.367386 7.313273 31 H 7.820026 8.403925 9.228671 8.882189 7.777747 32 H 6.129283 6.942206 7.619041 7.609223 6.478170 33 H 3.878436 4.845832 5.061203 5.801576 4.749350 34 H 4.966853 6.254114 6.605519 7.011586 6.364233 35 H 5.497920 6.842544 7.438898 7.325410 7.014631 36 C 5.302324 6.405430 7.231918 6.762988 6.338679 37 C 4.950118 5.846065 6.797668 6.039205 5.710427 38 C 6.117547 6.849382 7.863902 6.915368 6.620433 39 C 7.359128 8.165368 9.153562 8.280785 7.921550 40 C 7.606400 8.580699 9.487702 8.827410 8.391415 41 C 6.701715 7.802993 8.624954 8.157512 7.695398 42 H 7.220262 8.407022 9.145564 8.841567 8.342419 43 H 8.660861 9.653219 10.547548 9.913022 9.453043 44 H 8.270560 8.986566 10.006169 9.031074 8.698386 45 H 6.206534 6.742841 7.805469 6.670962 6.469898 46 H 3.989044 4.814896 5.795198 4.962892 4.716285 21 22 23 24 25 21 H 0.000000 22 C 2.140324 0.000000 23 C 3.358094 1.409938 0.000000 24 C 4.501781 2.432126 1.390208 0.000000 25 C 4.769093 2.810648 2.416857 1.397801 0.000000 26 C 4.018141 2.434522 2.794524 2.420181 1.397694 27 C 2.664898 1.410408 2.424292 2.791416 2.415450 28 H 2.487715 2.160241 3.408518 3.877846 3.400718 29 H 4.718014 3.416701 3.881009 3.406022 2.158675 30 H 5.830723 3.897353 3.400587 2.157578 1.086712 31 H 5.438609 3.413690 2.146730 1.086131 2.157935 32 H 3.678071 2.157583 1.084944 2.151538 3.401502 33 H 2.283748 3.454791 4.109445 5.491120 6.221893 34 H 4.157318 4.357774 4.465630 5.769039 6.771758 35 H 5.277419 4.720008 4.575055 5.579649 6.537985 36 C 4.714734 3.435821 3.186177 3.891168 4.663818 37 C 4.644338 3.224454 3.266586 3.707962 4.060478 38 C 5.690367 3.966925 3.749841 3.664040 3.782314 39 C 6.634224 4.748748 4.120678 3.802652 4.158453 40 C 6.689923 4.896555 4.056110 3.975900 4.743660 41 C 5.831803 4.322902 3.621419 4.023958 4.974817 42 H 6.246638 4.917804 4.132359 4.648874 5.760822 43 H 7.615267 5.788446 4.790582 4.571063 5.400447 44 H 7.527365 5.563411 4.887202 4.298259 4.454475 45 H 5.989237 4.331761 4.318928 4.074520 3.805051 46 H 4.123580 3.075601 3.572301 4.148378 4.281646 26 27 28 29 30 26 C 0.000000 27 C 1.390981 0.000000 28 H 2.151340 1.086458 0.000000 29 H 1.086495 2.148908 2.474980 0.000000 30 H 2.157520 3.399781 4.297821 2.487458 0.000000 31 H 3.405313 3.877488 4.963934 4.304852 2.486480 32 H 3.879260 3.406292 4.303184 4.965753 4.298232 33 H 5.823771 4.542084 4.595041 6.689751 7.300427 34 H 6.712242 5.637579 5.946154 7.682287 7.777319 35 H 6.647517 5.843805 6.281386 7.577148 7.410601 36 C 4.839928 4.310678 4.905985 5.724483 5.464010 37 C 4.026040 3.643985 4.152907 4.748086 4.806769 38 C 3.989775 4.089459 4.707301 4.562802 4.244892 39 C 4.771495 5.047387 5.823363 5.403251 4.418776 40 C 5.473147 5.548662 6.384535 6.275783 5.118012 41 C 5.505294 5.234343 5.991974 6.416862 5.599155 42 H 6.348347 5.994484 6.756382 7.315452 6.397098 43 H 6.294828 6.471772 7.361695 7.091359 5.634494 44 H 5.173784 5.690649 6.476479 5.662551 4.451481 45 H 3.808924 4.090165 4.575268 4.131996 4.134124 46 H 3.879436 3.276541 3.517070 4.485802 5.101631 31 32 33 34 35 31 H 0.000000 32 H 2.474826 0.000000 33 H 6.169117 3.799587 0.000000 34 H 6.173065 3.799756 2.274413 0.000000 35 H 5.852358 4.031043 4.077445 2.193964 0.000000 36 C 4.253303 3.057214 4.487506 3.506120 2.124894 37 C 4.269297 3.588591 5.029833 4.560841 3.365105 38 C 4.055658 4.210538 6.309618 5.838469 4.481314 39 C 3.805996 4.375256 7.031248 6.257729 4.716786 40 C 3.779472 3.950966 6.661823 5.542120 3.929362 41 C 4.015714 3.287886 5.468914 4.173478 2.572189 42 H 4.508771 3.524816 5.510638 3.892426 2.352251 43 H 4.127609 4.570909 7.480025 6.219360 4.599903 44 H 4.169437 5.215266 8.061645 7.333057 5.773320 45 H 4.567681 4.965661 6.913233 6.687534 5.429075 46 H 4.900945 4.026770 4.737712 4.636618 3.760441 36 37 38 39 40 36 C 0.000000 37 C 1.400223 0.000000 38 C 2.427399 1.395891 0.000000 39 C 2.820642 2.426462 1.394559 0.000000 40 C 2.441016 2.792603 2.407797 1.395710 0.000000 41 C 1.406539 2.408112 2.772856 2.414557 1.393785 42 H 2.158128 3.394596 3.860585 3.396985 2.148510 43 H 3.420318 3.879627 3.397930 2.159885 1.087109 44 H 3.907602 3.411302 2.158601 1.086976 2.159032 45 H 3.403673 2.144666 1.086499 2.156128 3.396177 46 H 2.167142 1.083302 2.136779 3.394696 3.875418 41 42 43 44 45 41 C 0.000000 42 H 1.087856 0.000000 43 H 2.150763 2.466900 0.000000 44 H 3.401928 4.296398 2.494503 0.000000 45 H 3.859259 4.946947 4.302206 2.490556 0.000000 46 H 3.402617 4.307263 4.962473 4.287388 2.439816 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.700874 1.284426 1.018454 2 6 0 -0.596644 0.465788 2.179141 3 6 0 -0.039849 -0.823086 2.370969 4 6 0 0.940718 -1.524292 1.708898 5 6 0 -1.735077 -0.849187 -0.381979 6 6 0 -1.984209 0.291172 0.110317 7 6 0 -3.262281 1.048179 0.223998 8 8 0 -3.507523 1.895045 1.061476 9 8 0 -4.142401 0.656176 -0.716066 10 6 0 -5.419181 1.314964 -0.664757 11 1 0 -5.992602 0.892859 -1.490329 12 1 0 -5.915525 1.118876 0.289450 13 1 0 -5.300722 2.394562 -0.789775 14 6 0 -1.224807 -2.085991 -0.837747 15 8 0 -0.418795 -2.219334 -1.754738 16 8 0 -1.778094 -3.138582 -0.166943 17 6 0 -1.351475 -4.428627 -0.619223 18 1 0 -1.939645 -5.146176 -0.045114 19 1 0 -1.536604 -4.550757 -1.689890 20 1 0 -0.283397 -4.578894 -0.429288 21 1 0 0.895989 -2.605831 1.843339 22 6 0 2.124252 -1.071319 0.996208 23 6 0 2.786118 0.124343 1.342981 24 6 0 3.980620 0.476453 0.725031 25 6 0 4.532397 -0.347966 -0.259714 26 6 0 3.888523 -1.536372 -0.615615 27 6 0 2.705769 -1.903916 0.017499 28 1 0 2.202973 -2.825598 -0.261945 29 1 0 4.314010 -2.179715 -1.380821 30 1 0 5.465825 -0.069697 -0.741609 31 1 0 4.483172 1.396188 1.010007 32 1 0 2.367131 0.753757 2.121051 33 1 0 -0.594197 -1.416201 3.100174 34 1 0 -1.346160 0.723269 2.926463 35 1 0 -1.314955 2.150555 1.260521 36 6 0 0.357360 1.710895 0.025516 37 6 0 0.790605 0.990094 -1.094023 38 6 0 1.732640 1.536730 -1.967104 39 6 0 2.263607 2.806357 -1.741459 40 6 0 1.836946 3.537691 -0.631902 41 6 0 0.884383 2.998664 0.231064 42 1 0 0.541436 3.584025 1.081459 43 1 0 2.230416 4.533763 -0.445283 44 1 0 2.994415 3.226506 -2.427688 45 1 0 2.049232 0.957705 -2.830226 46 1 0 0.396457 0.004348 -1.309651 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2761407 0.1780277 0.1356091 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19392 -19.17862 -19.14031 -19.12036 -10.32619 Alpha occ. eigenvalues -- -10.31226 -10.23988 -10.23439 -10.22204 -10.21801 Alpha occ. eigenvalues -- -10.21727 -10.21288 -10.20484 -10.20284 -10.19880 Alpha occ. eigenvalues -- -10.19696 -10.19568 -10.19538 -10.19517 -10.19353 Alpha occ. eigenvalues -- -10.19251 -10.18412 -10.18356 -10.18238 -10.17918 Alpha occ. eigenvalues -- -10.17504 -1.10492 -1.08476 -1.01645 -0.99578 Alpha occ. eigenvalues -- -0.86383 -0.85088 -0.82408 -0.79771 -0.77415 Alpha occ. eigenvalues -- -0.74986 -0.74793 -0.74092 -0.73475 -0.71603 Alpha occ. eigenvalues -- -0.70534 -0.65619 -0.63759 -0.61011 -0.60530 Alpha occ. eigenvalues -- -0.59570 -0.57899 -0.57726 -0.54462 -0.53760 Alpha occ. eigenvalues -- -0.52340 -0.51412 -0.49422 -0.48854 -0.48144 Alpha occ. eigenvalues -- -0.47596 -0.46958 -0.46237 -0.45995 -0.45760 Alpha occ. eigenvalues -- -0.44594 -0.44194 -0.43336 -0.42662 -0.42361 Alpha occ. eigenvalues -- -0.41839 -0.41237 -0.40959 -0.40045 -0.39498 Alpha occ. eigenvalues -- -0.38853 -0.38466 -0.37069 -0.36346 -0.35764 Alpha occ. eigenvalues -- -0.35004 -0.34984 -0.34418 -0.33969 -0.33526 Alpha occ. eigenvalues -- -0.33246 -0.30791 -0.30280 -0.29003 -0.28766 Alpha occ. eigenvalues -- -0.28180 -0.26074 -0.25490 -0.24906 -0.24018 Alpha occ. eigenvalues -- -0.22942 -0.19178 Alpha virt. eigenvalues -- -0.09740 -0.03564 -0.01541 -0.00405 0.00399 Alpha virt. eigenvalues -- 0.00959 0.03076 0.05984 0.07608 0.09275 Alpha virt. eigenvalues -- 0.10169 0.10570 0.10778 0.11529 0.12256 Alpha virt. eigenvalues -- 0.13593 0.14397 0.14855 0.14926 0.15494 Alpha virt. eigenvalues -- 0.15607 0.16184 0.16349 0.16881 0.17218 Alpha virt. eigenvalues -- 0.17304 0.17525 0.18026 0.18462 0.19000 Alpha virt. eigenvalues -- 0.20267 0.21301 0.21958 0.22341 0.24802 Alpha virt. eigenvalues -- 0.24882 0.26228 0.27972 0.28875 0.29892 Alpha virt. eigenvalues -- 0.30420 0.30801 0.31816 0.31930 0.32703 Alpha virt. eigenvalues -- 0.33476 0.35390 0.37336 0.37869 0.38836 Alpha virt. eigenvalues -- 0.40691 0.42096 0.42435 0.43623 0.44784 Alpha virt. eigenvalues -- 0.47321 0.48598 0.49512 0.50629 0.50684 Alpha virt. eigenvalues -- 0.51303 0.51974 0.52147 0.52798 0.53276 Alpha virt. eigenvalues -- 0.54154 0.54427 0.54805 0.55830 0.56084 Alpha virt. eigenvalues -- 0.56177 0.56628 0.57121 0.57494 0.58056 Alpha virt. eigenvalues -- 0.58568 0.59148 0.59847 0.60409 0.60718 Alpha virt. eigenvalues -- 0.60797 0.61147 0.61821 0.62080 0.62428 Alpha virt. eigenvalues -- 0.62913 0.63342 0.64086 0.65677 0.65788 Alpha virt. eigenvalues -- 0.66872 0.67736 0.68979 0.69772 0.69997 Alpha virt. eigenvalues -- 0.71200 0.71815 0.72569 0.74143 0.74861 Alpha virt. eigenvalues -- 0.75870 0.77307 0.78344 0.79883 0.80282 Alpha virt. eigenvalues -- 0.80734 0.82005 0.82607 0.83469 0.83904 Alpha virt. eigenvalues -- 0.84073 0.84496 0.84758 0.84952 0.85286 Alpha virt. eigenvalues -- 0.85498 0.86277 0.86422 0.86775 0.87696 Alpha virt. eigenvalues -- 0.88415 0.88473 0.89408 0.89949 0.90540 Alpha virt. eigenvalues -- 0.91103 0.91677 0.92261 0.93657 0.94461 Alpha virt. eigenvalues -- 0.94679 0.94899 0.95849 0.96382 0.96919 Alpha virt. eigenvalues -- 0.97690 0.98517 0.98992 0.99482 1.00000 Alpha virt. eigenvalues -- 1.00752 1.01480 1.02823 1.03390 1.04151 Alpha virt. eigenvalues -- 1.05705 1.06395 1.08860 1.09806 1.10730 Alpha virt. eigenvalues -- 1.11521 1.12206 1.12952 1.13942 1.15927 Alpha virt. eigenvalues -- 1.17857 1.18248 1.19220 1.20761 1.22343 Alpha virt. eigenvalues -- 1.23949 1.24966 1.25603 1.26699 1.27556 Alpha virt. eigenvalues -- 1.30619 1.31003 1.32998 1.34077 1.35828 Alpha virt. eigenvalues -- 1.37279 1.39281 1.40181 1.40871 1.41497 Alpha virt. eigenvalues -- 1.42189 1.42823 1.44338 1.45114 1.47456 Alpha virt. eigenvalues -- 1.48163 1.49067 1.49209 1.49688 1.50060 Alpha virt. eigenvalues -- 1.51008 1.51195 1.51569 1.52222 1.52402 Alpha virt. eigenvalues -- 1.52929 1.54325 1.55192 1.56526 1.59247 Alpha virt. eigenvalues -- 1.61476 1.64250 1.65766 1.67126 1.68685 Alpha virt. eigenvalues -- 1.69393 1.70763 1.73415 1.74276 1.76921 Alpha virt. eigenvalues -- 1.78145 1.80061 1.80172 1.81640 1.81691 Alpha virt. eigenvalues -- 1.82696 1.83669 1.85603 1.85901 1.88773 Alpha virt. eigenvalues -- 1.89373 1.90560 1.91167 1.91996 1.92227 Alpha virt. eigenvalues -- 1.93169 1.94098 1.95337 1.95693 1.97341 Alpha virt. eigenvalues -- 1.98589 1.99334 2.00452 2.01042 2.01366 Alpha virt. eigenvalues -- 2.02972 2.03349 2.04344 2.04706 2.05867 Alpha virt. eigenvalues -- 2.07001 2.08811 2.09608 2.10090 2.10796 Alpha virt. eigenvalues -- 2.11679 2.12375 2.13816 2.14214 2.15417 Alpha virt. eigenvalues -- 2.15990 2.16732 2.18833 2.19022 2.19204 Alpha virt. eigenvalues -- 2.20411 2.21855 2.22497 2.24604 2.26560 Alpha virt. eigenvalues -- 2.27794 2.28417 2.29233 2.30146 2.31254 Alpha virt. eigenvalues -- 2.32168 2.32483 2.32900 2.33895 2.34936 Alpha virt. eigenvalues -- 2.37337 2.38758 2.41170 2.42582 2.44655 Alpha virt. eigenvalues -- 2.49748 2.50212 2.52765 2.54999 2.56233 Alpha virt. eigenvalues -- 2.57678 2.59329 2.60550 2.60680 2.62151 Alpha virt. eigenvalues -- 2.64000 2.64284 2.65666 2.67777 2.68749 Alpha virt. eigenvalues -- 2.69169 2.72209 2.73471 2.73824 2.74805 Alpha virt. eigenvalues -- 2.74961 2.76133 2.77649 2.78185 2.78761 Alpha virt. eigenvalues -- 2.82352 2.83402 2.86452 2.90633 2.93032 Alpha virt. eigenvalues -- 2.94844 2.97310 3.00444 3.05348 3.08186 Alpha virt. eigenvalues -- 3.09264 3.13826 3.21063 3.23085 3.38783 Alpha virt. eigenvalues -- 3.41667 3.42706 3.98203 4.00342 4.06182 Alpha virt. eigenvalues -- 4.08729 4.10530 4.11895 4.13109 4.14305 Alpha virt. eigenvalues -- 4.17452 4.17817 4.24351 4.25252 4.25851 Alpha virt. eigenvalues -- 4.29271 4.31714 4.33693 4.36076 4.40151 Alpha virt. eigenvalues -- 4.44954 4.46916 4.49177 4.56608 4.65538 Alpha virt. eigenvalues -- 4.72820 4.76726 4.82634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.281106 0.473689 -0.045387 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-0.000000 -0.000001 0.000000 15 O -0.009648 -0.000043 0.000001 -0.000000 0.000000 0.000000 16 O -0.000041 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 17 C 0.000006 -0.000000 0.000000 0.000000 -0.000000 -0.000000 18 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 19 H 0.000001 -0.000000 -0.000000 0.000000 0.000000 -0.000000 20 H -0.000002 0.000000 0.000000 -0.000000 0.000000 0.000000 21 H 0.000035 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 22 C -0.000935 -0.000580 0.000052 0.000015 -0.000144 0.000001 23 C 0.002578 -0.002082 -0.000326 -0.000445 0.000861 -0.000062 24 C -0.001865 0.000824 0.001496 0.000239 -0.000130 -0.000013 25 C -0.000381 0.001393 -0.000019 -0.000060 -0.000021 0.000001 26 C -0.000102 0.000274 -0.000071 0.000001 -0.000003 -0.000000 27 C 0.000113 -0.000196 -0.000003 -0.000001 0.000001 0.000000 28 H 0.000028 -0.000005 0.000000 -0.000000 0.000000 0.000000 29 H 0.000002 -0.000008 -0.000001 0.000000 0.000000 -0.000000 30 H 0.000001 -0.000017 -0.000003 -0.000001 0.000000 0.000000 31 H -0.000081 -0.000122 0.000306 0.000576 0.000114 -0.000003 32 H -0.000369 -0.000072 -0.000023 0.000129 0.001160 0.000199 33 H -0.000005 0.000000 0.000000 -0.000000 -0.000003 0.000001 34 H -0.000100 0.000002 0.000000 0.000003 0.000005 -0.000120 35 H 0.004212 -0.000113 -0.000005 0.000459 -0.006185 0.005536 36 C 0.529948 -0.013396 -0.036321 -0.020315 0.532560 -0.048681 37 C 5.005460 0.518688 -0.033199 -0.046629 -0.037535 0.005994 38 C 0.518688 4.874846 0.541604 -0.024460 -0.049042 0.000341 39 C -0.033199 0.541604 4.866444 0.545129 -0.033979 0.004896 40 C -0.046629 -0.024460 0.545129 4.874521 0.522520 -0.043675 41 C -0.037535 -0.049042 -0.033979 0.522520 4.983034 0.353665 42 H 0.005994 0.000341 0.004896 -0.043675 0.353665 0.609781 43 H 0.000761 0.004546 -0.043778 0.356554 -0.040802 -0.005952 44 H 0.004789 -0.042607 0.357541 -0.044817 0.004841 -0.000183 45 H -0.036090 0.358449 -0.046086 0.004571 0.000839 0.000018 46 H 0.326599 -0.041190 0.004881 0.000264 0.005450 -0.000151 43 44 45 46 1 C -0.000200 0.000007 -0.000159 -0.009892 2 C -0.000001 0.000000 -0.000000 0.001059 3 C -0.000000 -0.000000 0.000001 -0.000393 4 C 0.000000 0.000000 -0.000001 -0.000375 5 C 0.000000 0.000000 0.000009 -0.002719 6 C 0.000001 0.000000 0.000007 -0.001017 7 C 0.000000 -0.000000 0.000000 0.000119 8 O -0.000000 0.000000 -0.000000 0.000002 9 O 0.000000 0.000000 -0.000000 0.000005 10 C -0.000000 -0.000000 0.000000 -0.000000 11 H 0.000000 -0.000000 0.000000 -0.000000 12 H -0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000000 -0.000000 0.000000 14 C -0.000000 0.000000 0.000006 0.000088 15 O -0.000000 0.000000 0.000006 0.029144 16 O 0.000000 0.000000 0.000000 0.000276 17 C 0.000000 -0.000000 -0.000000 -0.000040 18 H 0.000000 -0.000000 0.000000 -0.000001 19 H 0.000000 -0.000000 -0.000000 -0.000007 20 H -0.000000 0.000000 -0.000000 0.000015 21 H 0.000000 -0.000000 -0.000000 -0.000003 22 C 0.000000 -0.000000 -0.000040 0.000375 23 C 0.000006 0.000000 -0.000037 -0.000271 24 C -0.000010 -0.000012 -0.000142 -0.000013 25 C -0.000002 0.000005 0.000294 -0.000078 26 C 0.000000 -0.000001 0.000442 0.000011 27 C 0.000000 -0.000000 0.000083 0.001050 28 H -0.000000 0.000000 -0.000001 -0.000047 29 H 0.000000 -0.000000 0.000008 0.000001 30 H -0.000000 0.000004 0.000006 -0.000000 31 H 0.000010 0.000006 -0.000004 -0.000001 32 H -0.000003 -0.000000 0.000001 -0.000027 33 H -0.000000 0.000000 0.000000 -0.000003 34 H -0.000000 0.000000 -0.000000 -0.000010 35 H -0.000010 -0.000000 0.000003 -0.000044 36 C 0.003993 0.000698 0.003621 -0.039729 37 C 0.000761 0.004789 -0.036090 0.326599 38 C 0.004546 -0.042607 0.358449 -0.041190 39 C -0.043778 0.357541 -0.046086 0.004881 40 C 0.356554 -0.044817 0.004571 0.000264 41 C -0.040802 0.004841 0.000839 0.005450 42 H -0.005952 -0.000183 0.000018 -0.000151 43 H 0.604847 -0.005543 -0.000190 0.000015 44 H -0.005543 0.606110 -0.005424 -0.000165 45 H -0.000190 -0.005424 0.590818 -0.005290 46 H 0.000015 -0.000165 -0.005290 0.551137 Mulliken charges: 1 1 C -0.293776 2 C -0.076291 3 C -0.134293 4 C -0.176241 5 C 0.206125 6 C -0.217227 7 C 0.630294 8 O -0.489197 9 O -0.437226 10 C -0.220264 11 H 0.169106 12 H 0.170470 13 H 0.171951 14 C 0.500003 15 O -0.512700 16 O -0.466494 17 C -0.213056 18 H 0.161588 19 H 0.171302 20 H 0.154443 21 H 0.152581 22 C 0.155585 23 C -0.155886 24 C -0.118949 25 C -0.122064 26 C -0.132633 27 C -0.169477 28 H 0.147232 29 H 0.136628 30 H 0.134263 31 H 0.136034 32 H 0.141368 33 H 0.144039 34 H 0.156677 35 H 0.194502 36 C 0.166296 37 C -0.179145 38 C -0.134630 39 C -0.128702 40 C -0.132118 41 C -0.182032 42 H 0.126148 43 H 0.125759 44 H 0.124751 45 H 0.134281 46 H 0.180977 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099274 2 C 0.080386 3 C 0.009746 4 C -0.023660 5 C 0.206125 6 C -0.217227 7 C 0.630294 8 O -0.489197 9 O -0.437226 10 C 0.291262 14 C 0.500003 15 O -0.512700 16 O -0.466494 17 C 0.274276 22 C 0.155585 23 C -0.014518 24 C 0.017085 25 C 0.012199 26 C 0.003995 27 C -0.022245 36 C 0.166296 37 C 0.001832 38 C -0.000349 39 C -0.003951 40 C -0.006359 41 C -0.055884 Electronic spatial extent (au): = 8534.7286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9706 Y= -0.7563 Z= 1.2383 Tot= 1.7457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -131.1743 YY= -136.0372 ZZ= -149.2939 XY= 3.1694 XZ= -0.2131 YZ= -3.3433 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6608 YY= 2.7979 ZZ= -10.4587 XY= 3.1694 XZ= -0.2131 YZ= -3.3433 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -93.4477 YYY= -67.4151 ZZZ= 2.2582 XYY= -3.8817 XXY= 18.2963 XXZ= -54.0911 XZZ= -10.2617 YZZ= -1.7429 YYZ= -5.4551 XYZ= 14.6590 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5389.8997 YYYY= -3285.5975 ZZZZ= -1386.3895 XXXY= -68.2245 XXXZ= 35.4205 YYYX= 124.8508 YYYZ= 53.7839 ZZZX= -39.4551 ZZZY= 1.9111 XXYY= -1595.6254 XXZZ= -1247.5025 YYZZ= -852.2180 XXYZ= -25.0835 YYXZ= 24.8964 ZZXY= 27.1378 N-N= 2.301392510894D+03 E-N=-7.281320466739D+03 KE= 1.140329086345D+03 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-9\FTS\RB3LYP\6-31G(d)\C22H20O4\BESSELMAN\24-Apr-202 4\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivit y freq\\C22H20O4 D-A product terphenyl synthesis Constrained TS search \\0,1\C,0.4165009063,-0.2216384491,-0.3654815954\C,0.3022068018,-0.674 8941173,0.9797779407\C,1.2436931305,-0.7188557484,2.0379299564\C,2.374 2201823,0.0146449793,2.3125665572\C,2.7076903885,-1.7194760202,-0.6655 259049\C,1.4964428131,-1.5899519544,-1.0132935132\C,0.619681219,-2.462 6573961,-1.8434295338\O,-0.5933989567,-2.5119793994,-1.7748862905\O,1. 3482039391,-3.2258191126,-2.6793940043\C,0.5847665367,-4.1239360069,-3 .5024086115\H,1.3200327209,-4.645489832,-4.1155307715\H,0.0262708864,- 4.8319491622,-2.8842501063\H,-0.1167322207,-3.568425073,-4.1305013254\ C,4.0164507475,-1.6593455626,-0.1351349397\O,4.8546186752,-0.809882952 ,-0.4253002155\O,4.2665059647,-2.7006998067,0.711687362\C,5.5969459045 ,-2.7373720802,1.240232438\H,5.6529112879,-3.6595034808,1.8207173855\H ,6.3388474215,-2.7444621286,0.4370840303\H,5.7879905755,-1.8734194808, 1.8856261887\H,3.0849906619,-0.4771943201,2.9779242571\C,2.7159527856, 1.3945439768,2.0076693598\C,1.728016717,2.392715316,1.8829195175\C,2.0 862296609,3.7244326192,1.7071593898\C,3.4345554115,4.0865870247,1.6385 375035\C,4.4263177481,3.1092072244,1.7597205184\C,4.0720927964,1.77903 82915,1.9597274637\H,4.8428117479,1.0185988383,2.0498101132\H,5.475457 2091,3.3866081716,1.7065656401\H,3.7115181284,5.1282735775,1.500249537 1\H,1.3133717683,4.4828144148,1.6221402254\H,0.6822317437,2.1131832379 ,1.9557204936\H,1.1140264351,-1.5916604059,2.679977866\H,-0.5090944596 ,-1.3918766603,1.0993065748\H,-0.4989023804,-0.4795445939,-0.89594423\ C,0.9339109906,1.0894974209,-0.9139973622\C,2.2691361833,1.4120088864, -1.1856284072\C,2.5984556856,2.6427950215,-1.7559136645\C,1.6084196537 ,3.5758929844,-2.0624284987\C,0.2729835152,3.2653766839,-1.8012859913\ C,-0.0575019987,2.0300827241,-1.2467917283\H,-1.1025146326,1.787545357 6,-1.0663598309\H,-0.5142240358,3.974817093,-2.0437820951\H,1.87252471 8,4.5308915644,-2.5093537151\H,3.6419476442,2.8666050695,-1.9596629602 \H,3.0671084591,0.7116410468,-0.9705267422\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-1151.1235812\RMSD=3.723e-09\RMSF=4.849e-06\Dipole=-0.0186 978,0.1317327,0.6737843\Quadrupole=-4.827877,6.7311767,-1.9032997,-1.6 48971,4.5615077,0.8513566\PG=C01 [X(C22H20O4)]\\@ The archive entry for this job was punched. SUPPORT THE RIGHT TO ARM BEARS! (ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 14 hours 26 minutes 29.1 seconds. Elapsed time: 0 days 14 hours 29 minutes 27.4 seconds. File lengths (MBytes): RWF= 120 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Wed Apr 24 22:50:50 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.chk" -------------------------------------------------------------- C22H20O4 D-A product terphenyl synthesis Constrained TS search -------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.4165009063,-0.2216384491,-0.3654815954 C,0,0.3022068018,-0.6748941173,0.9797779407 C,0,1.2436931305,-0.7188557484,2.0379299564 C,0,2.3742201823,0.0146449793,2.3125665572 C,0,2.7076903885,-1.7194760202,-0.6655259049 C,0,1.4964428131,-1.5899519544,-1.0132935132 C,0,0.619681219,-2.4626573961,-1.8434295338 O,0,-0.5933989567,-2.5119793994,-1.7748862905 O,0,1.3482039391,-3.2258191126,-2.6793940043 C,0,0.5847665367,-4.1239360069,-3.5024086115 H,0,1.3200327209,-4.645489832,-4.1155307715 H,0,0.0262708864,-4.8319491622,-2.8842501063 H,0,-0.1167322207,-3.568425073,-4.1305013254 C,0,4.0164507475,-1.6593455626,-0.1351349397 O,0,4.8546186752,-0.809882952,-0.4253002155 O,0,4.2665059647,-2.7006998067,0.711687362 C,0,5.5969459045,-2.7373720802,1.240232438 H,0,5.6529112879,-3.6595034808,1.8207173855 H,0,6.3388474215,-2.7444621286,0.4370840303 H,0,5.7879905755,-1.8734194808,1.8856261887 H,0,3.0849906619,-0.4771943201,2.9779242571 C,0,2.7159527856,1.3945439768,2.0076693598 C,0,1.728016717,2.392715316,1.8829195175 C,0,2.0862296609,3.7244326192,1.7071593898 C,0,3.4345554115,4.0865870247,1.6385375035 C,0,4.4263177481,3.1092072244,1.7597205184 C,0,4.0720927964,1.7790382915,1.9597274637 H,0,4.8428117479,1.0185988383,2.0498101132 H,0,5.4754572091,3.3866081716,1.7065656401 H,0,3.7115181284,5.1282735775,1.5002495371 H,0,1.3133717683,4.4828144148,1.6221402254 H,0,0.6822317437,2.1131832379,1.9557204936 H,0,1.1140264351,-1.5916604059,2.679977866 H,0,-0.5090944596,-1.3918766603,1.0993065748 H,0,-0.4989023804,-0.4795445939,-0.89594423 C,0,0.9339109906,1.0894974209,-0.9139973622 C,0,2.2691361833,1.4120088864,-1.1856284072 C,0,2.5984556856,2.6427950215,-1.7559136645 C,0,1.6084196537,3.5758929844,-2.0624284987 C,0,0.2729835152,3.2653766839,-1.8012859913 C,0,-0.0575019987,2.0300827241,-1.2467917283 H,0,-1.1025146326,1.7875453576,-1.0663598309 H,0,-0.5142240358,3.974817093,-2.0437820951 H,0,1.872524718,4.5308915644,-2.5093537151 H,0,3.6419476442,2.8666050695,-1.9596629602 H,0,3.0671084591,0.7116410468,-0.9705267422 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4242 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.8596 calculate D2E/DX2 analytically ! ! R3 R(1,35) 1.089 calculate D2E/DX2 analytically ! ! R4 R(1,36) 1.5125 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.417 calculate D2E/DX2 analytically ! ! R6 R(2,34) 1.0893 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3753 calculate D2E/DX2 analytically ! ! R8 R(3,33) 1.0913 calculate D2E/DX2 analytically ! ! R9 R(4,5) 3.4623 calculate D2E/DX2 analytically ! ! R10 R(4,21) 1.0908 calculate D2E/DX2 analytically ! ! R11 R(4,22) 1.4539 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.2668 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.4134 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.4898 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.216 calculate D2E/DX2 analytically ! ! R16 R(7,9) 1.3461 calculate D2E/DX2 analytically ! ! R17 R(9,10) 1.4376 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.0902 calculate D2E/DX2 analytically ! ! R19 R(10,12) 1.0933 calculate D2E/DX2 analytically ! ! R20 R(10,13) 1.0932 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.2281 calculate D2E/DX2 analytically ! ! R22 R(14,16) 1.3653 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4321 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.0911 calculate D2E/DX2 analytically ! ! R25 R(17,19) 1.0934 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0952 calculate D2E/DX2 analytically ! ! R27 R(22,23) 1.4099 calculate D2E/DX2 analytically ! ! R28 R(22,27) 1.4104 calculate D2E/DX2 analytically ! ! R29 R(23,24) 1.3902 calculate D2E/DX2 analytically ! ! R30 R(23,32) 1.0849 calculate D2E/DX2 analytically ! ! R31 R(24,25) 1.3978 calculate D2E/DX2 analytically ! ! R32 R(24,31) 1.0861 calculate D2E/DX2 analytically ! ! R33 R(25,26) 1.3977 calculate D2E/DX2 analytically ! ! R34 R(25,30) 1.0867 calculate D2E/DX2 analytically ! ! R35 R(26,27) 1.391 calculate D2E/DX2 analytically ! ! R36 R(26,29) 1.0865 calculate D2E/DX2 analytically ! ! R37 R(27,28) 1.0865 calculate D2E/DX2 analytically ! ! R38 R(36,37) 1.4002 calculate D2E/DX2 analytically ! ! R39 R(36,41) 1.4065 calculate D2E/DX2 analytically ! ! R40 R(37,38) 1.3959 calculate D2E/DX2 analytically ! ! R41 R(37,46) 1.0833 calculate D2E/DX2 analytically ! ! R42 R(38,39) 1.3946 calculate D2E/DX2 analytically ! ! R43 R(38,45) 1.0865 calculate D2E/DX2 analytically ! ! R44 R(39,40) 1.3957 calculate D2E/DX2 analytically ! ! R45 R(39,44) 1.087 calculate D2E/DX2 analytically ! ! R46 R(40,41) 1.3938 calculate D2E/DX2 analytically ! ! R47 R(40,43) 1.0871 calculate D2E/DX2 analytically ! ! R48 R(41,42) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 98.1338 calculate D2E/DX2 analytically ! ! A2 A(2,1,35) 108.4995 calculate D2E/DX2 analytically ! ! A3 A(2,1,36) 130.2338 calculate D2E/DX2 analytically ! ! A4 A(6,1,35) 98.2918 calculate D2E/DX2 analytically ! ! A5 A(6,1,36) 108.2308 calculate D2E/DX2 analytically ! ! A6 A(35,1,36) 108.4338 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 131.4461 calculate D2E/DX2 analytically ! ! A8 A(1,2,34) 111.895 calculate D2E/DX2 analytically ! ! A9 A(3,2,34) 113.1092 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 132.7427 calculate D2E/DX2 analytically ! ! A11 A(2,3,33) 112.657 calculate D2E/DX2 analytically ! ! A12 A(4,3,33) 114.0009 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 68.9175 calculate D2E/DX2 analytically ! ! A14 A(3,4,21) 114.6426 calculate D2E/DX2 analytically ! ! A15 A(3,4,22) 131.1099 calculate D2E/DX2 analytically ! ! A16 A(5,4,21) 103.6551 calculate D2E/DX2 analytically ! ! A17 A(5,4,22) 105.8038 calculate D2E/DX2 analytically ! ! A18 A(21,4,22) 113.7478 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 95.3264 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 75.2324 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 169.7336 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 122.334 calculate D2E/DX2 analytically ! ! A23 A(1,6,7) 106.4613 calculate D2E/DX2 analytically ! ! A24 A(5,6,7) 130.9783 calculate D2E/DX2 analytically ! ! A25 A(6,7,8) 125.4117 calculate D2E/DX2 analytically ! ! A26 A(6,7,9) 111.0786 calculate D2E/DX2 analytically ! ! A27 A(8,7,9) 123.4983 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 114.9798 calculate D2E/DX2 analytically ! ! A29 A(9,10,11) 105.2288 calculate D2E/DX2 analytically ! ! A30 A(9,10,12) 110.6188 calculate D2E/DX2 analytically ! ! A31 A(9,10,13) 110.6225 calculate D2E/DX2 analytically ! ! A32 A(11,10,12) 110.6519 calculate D2E/DX2 analytically ! ! A33 A(11,10,13) 110.655 calculate D2E/DX2 analytically ! ! A34 A(12,10,13) 109.0329 calculate D2E/DX2 analytically ! ! A35 A(5,14,15) 124.9388 calculate D2E/DX2 analytically ! ! A36 A(5,14,16) 111.7086 calculate D2E/DX2 analytically ! ! A37 A(15,14,16) 123.3055 calculate D2E/DX2 analytically ! ! A38 A(14,16,17) 114.7467 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 105.4063 calculate D2E/DX2 analytically ! ! A40 A(16,17,19) 111.066 calculate D2E/DX2 analytically ! ! A41 A(16,17,20) 111.0609 calculate D2E/DX2 analytically ! ! A42 A(18,17,19) 110.519 calculate D2E/DX2 analytically ! ! A43 A(18,17,20) 110.1356 calculate D2E/DX2 analytically ! ! A44 A(19,17,20) 108.6398 calculate D2E/DX2 analytically ! ! A45 A(4,22,23) 121.7204 calculate D2E/DX2 analytically ! ! A46 A(4,22,27) 119.463 calculate D2E/DX2 analytically ! ! A47 A(23,22,27) 118.5372 calculate D2E/DX2 analytically ! ! A48 A(22,23,24) 120.5844 calculate D2E/DX2 analytically ! ! A49 A(22,23,32) 119.1479 calculate D2E/DX2 analytically ! ! A50 A(24,23,32) 120.2423 calculate D2E/DX2 analytically ! ! A51 A(23,24,25) 120.1949 calculate D2E/DX2 analytically ! ! A52 A(23,24,31) 119.6969 calculate D2E/DX2 analytically ! ! A53 A(25,24,31) 120.1082 calculate D2E/DX2 analytically ! ! A54 A(24,25,26) 119.9354 calculate D2E/DX2 analytically ! ! A55 A(24,25,30) 120.0293 calculate D2E/DX2 analytically ! ! A56 A(26,25,30) 120.0329 calculate D2E/DX2 analytically ! ! A57 A(25,26,27) 120.0316 calculate D2E/DX2 analytically ! ! A58 A(25,26,29) 120.1585 calculate D2E/DX2 analytically ! ! A59 A(27,26,29) 119.8078 calculate D2E/DX2 analytically ! ! A60 A(22,27,26) 120.6932 calculate D2E/DX2 analytically ! ! A61 A(22,27,28) 119.2398 calculate D2E/DX2 analytically ! ! A62 A(26,27,28) 120.0395 calculate D2E/DX2 analytically ! ! A63 A(1,36,37) 126.6 calculate D2E/DX2 analytically ! ! A64 A(1,36,41) 115.1111 calculate D2E/DX2 analytically ! ! A65 A(37,36,41) 118.1782 calculate D2E/DX2 analytically ! ! A66 A(36,37,38) 120.4848 calculate D2E/DX2 analytically ! ! A67 A(36,37,46) 120.9967 calculate D2E/DX2 analytically ! ! A68 A(38,37,46) 118.5146 calculate D2E/DX2 analytically ! ! A69 A(37,38,39) 120.815 calculate D2E/DX2 analytically ! ! A70 A(37,38,45) 119.0009 calculate D2E/DX2 analytically ! ! A71 A(39,38,45) 120.1841 calculate D2E/DX2 analytically ! ! A72 A(38,39,40) 119.2936 calculate D2E/DX2 analytically ! ! A73 A(38,39,44) 120.3803 calculate D2E/DX2 analytically ! ! A74 A(40,39,44) 120.3232 calculate D2E/DX2 analytically ! ! A75 A(39,40,41) 119.9002 calculate D2E/DX2 analytically ! ! A76 A(39,40,43) 120.3933 calculate D2E/DX2 analytically ! ! A77 A(41,40,43) 119.6979 calculate D2E/DX2 analytically ! ! A78 A(36,41,40) 121.3107 calculate D2E/DX2 analytically ! ! A79 A(36,41,42) 119.2594 calculate D2E/DX2 analytically ! ! A80 A(40,41,42) 119.4299 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 70.9507 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,34) -85.8595 calculate D2E/DX2 analytically ! ! D3 D(35,1,2,3) 172.5717 calculate D2E/DX2 analytically ! ! D4 D(35,1,2,34) 15.7615 calculate D2E/DX2 analytically ! ! D5 D(36,1,2,3) -51.3855 calculate D2E/DX2 analytically ! ! D6 D(36,1,2,34) 151.8043 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -69.6562 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 105.4301 calculate D2E/DX2 analytically ! ! D9 D(35,1,6,5) -179.8219 calculate D2E/DX2 analytically ! ! D10 D(35,1,6,7) -4.7356 calculate D2E/DX2 analytically ! ! D11 D(36,1,6,5) 67.5691 calculate D2E/DX2 analytically ! ! D12 D(36,1,6,7) -117.3446 calculate D2E/DX2 analytically ! ! D13 D(2,1,36,37) 85.1301 calculate D2E/DX2 analytically ! ! D14 D(2,1,36,41) -98.7915 calculate D2E/DX2 analytically ! ! D15 D(6,1,36,37) -33.1515 calculate D2E/DX2 analytically ! ! D16 D(6,1,36,41) 142.9268 calculate D2E/DX2 analytically ! ! D17 D(35,1,36,37) -138.8059 calculate D2E/DX2 analytically ! ! D18 D(35,1,36,41) 37.2725 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 25.6308 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,33) -144.7468 calculate D2E/DX2 analytically ! ! D21 D(34,2,3,4) -177.7756 calculate D2E/DX2 analytically ! ! D22 D(34,2,3,33) 11.8468 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -62.2905 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,21) -158.1169 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,22) 30.631 calculate D2E/DX2 analytically ! ! D26 D(33,3,4,5) 107.9884 calculate D2E/DX2 analytically ! ! D27 D(33,3,4,21) 12.162 calculate D2E/DX2 analytically ! ! D28 D(33,3,4,22) -159.0901 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 35.8703 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,14) -148.2305 calculate D2E/DX2 analytically ! ! D31 D(21,4,5,6) 147.3522 calculate D2E/DX2 analytically ! ! D32 D(21,4,5,14) -36.7486 calculate D2E/DX2 analytically ! ! D33 D(22,4,5,6) -92.6828 calculate D2E/DX2 analytically ! ! D34 D(22,4,5,14) 83.2164 calculate D2E/DX2 analytically ! ! D35 D(3,4,22,23) 28.7732 calculate D2E/DX2 analytically ! ! D36 D(3,4,22,27) -157.387 calculate D2E/DX2 analytically ! ! D37 D(5,4,22,23) 104.3444 calculate D2E/DX2 analytically ! ! D38 D(5,4,22,27) -81.8157 calculate D2E/DX2 analytically ! ! D39 D(21,4,22,23) -142.5406 calculate D2E/DX2 analytically ! ! D40 D(21,4,22,27) 31.2993 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 23.1152 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,7) -150.6383 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,1) 0.2859 calculate D2E/DX2 analytically ! ! D44 D(14,5,6,7) -173.4676 calculate D2E/DX2 analytically ! ! D45 D(4,5,14,15) -94.9579 calculate D2E/DX2 analytically ! ! D46 D(4,5,14,16) 87.4761 calculate D2E/DX2 analytically ! ! D47 D(6,5,14,15) -71.4105 calculate D2E/DX2 analytically ! ! D48 D(6,5,14,16) 111.0235 calculate D2E/DX2 analytically ! ! D49 D(1,6,7,8) -20.2452 calculate D2E/DX2 analytically ! ! D50 D(1,6,7,9) 160.9579 calculate D2E/DX2 analytically ! ! D51 D(5,6,7,8) 154.2537 calculate D2E/DX2 analytically ! ! D52 D(5,6,7,9) -24.5432 calculate D2E/DX2 analytically ! ! D53 D(6,7,9,10) 178.7271 calculate D2E/DX2 analytically ! ! D54 D(8,7,9,10) -0.097 calculate D2E/DX2 analytically ! ! D55 D(7,9,10,11) 179.2985 calculate D2E/DX2 analytically ! ! D56 D(7,9,10,12) -61.1655 calculate D2E/DX2 analytically ! ! D57 D(7,9,10,13) 59.7569 calculate D2E/DX2 analytically ! ! D58 D(5,14,16,17) 177.2944 calculate D2E/DX2 analytically ! ! D59 D(15,14,16,17) -0.3182 calculate D2E/DX2 analytically ! ! D60 D(14,16,17,18) -175.4799 calculate D2E/DX2 analytically ! ! D61 D(14,16,17,19) -55.7596 calculate D2E/DX2 analytically ! ! D62 D(14,16,17,20) 65.2616 calculate D2E/DX2 analytically ! ! D63 D(4,22,23,24) 174.3431 calculate D2E/DX2 analytically ! ! D64 D(4,22,23,32) -3.8273 calculate D2E/DX2 analytically ! ! D65 D(27,22,23,24) 0.4481 calculate D2E/DX2 analytically ! ! D66 D(27,22,23,32) -177.7223 calculate D2E/DX2 analytically ! ! D67 D(4,22,27,26) -175.6463 calculate D2E/DX2 analytically ! ! D68 D(4,22,27,28) 6.2612 calculate D2E/DX2 analytically ! ! D69 D(23,22,27,26) -1.6102 calculate D2E/DX2 analytically ! ! D70 D(23,22,27,28) -179.7027 calculate D2E/DX2 analytically ! ! D71 D(22,23,24,25) 0.6521 calculate D2E/DX2 analytically ! ! D72 D(22,23,24,31) -179.4196 calculate D2E/DX2 analytically ! ! D73 D(32,23,24,25) 178.8025 calculate D2E/DX2 analytically ! ! D74 D(32,23,24,31) -1.2692 calculate D2E/DX2 analytically ! ! D75 D(23,24,25,26) -0.6135 calculate D2E/DX2 analytically ! ! D76 D(23,24,25,30) 179.9481 calculate D2E/DX2 analytically ! ! D77 D(31,24,25,26) 179.4585 calculate D2E/DX2 analytically ! ! D78 D(31,24,25,30) 0.02 calculate D2E/DX2 analytically ! ! D79 D(24,25,26,27) -0.5432 calculate D2E/DX2 analytically ! ! D80 D(24,25,26,29) 179.9779 calculate D2E/DX2 analytically ! ! D81 D(30,25,26,27) 178.8952 calculate D2E/DX2 analytically ! ! D82 D(30,25,26,29) -0.5837 calculate D2E/DX2 analytically ! ! D83 D(25,26,27,22) 1.6683 calculate D2E/DX2 analytically ! ! D84 D(25,26,27,28) 179.7456 calculate D2E/DX2 analytically ! ! D85 D(29,26,27,22) -178.851 calculate D2E/DX2 analytically ! ! D86 D(29,26,27,28) -0.7737 calculate D2E/DX2 analytically ! ! D87 D(1,36,37,38) 176.7557 calculate D2E/DX2 analytically ! ! D88 D(1,36,37,46) -2.5119 calculate D2E/DX2 analytically ! ! D89 D(41,36,37,38) 0.7843 calculate D2E/DX2 analytically ! ! D90 D(41,36,37,46) -178.4833 calculate D2E/DX2 analytically ! ! D91 D(1,36,41,40) -178.0049 calculate D2E/DX2 analytically ! ! D92 D(1,36,41,42) 2.054 calculate D2E/DX2 analytically ! ! D93 D(37,36,41,40) -1.576 calculate D2E/DX2 analytically ! ! D94 D(37,36,41,42) 178.4828 calculate D2E/DX2 analytically ! ! D95 D(36,37,38,39) 0.1984 calculate D2E/DX2 analytically ! ! D96 D(36,37,38,45) -179.7903 calculate D2E/DX2 analytically ! ! D97 D(46,37,38,39) 179.4839 calculate D2E/DX2 analytically ! ! D98 D(46,37,38,45) -0.5047 calculate D2E/DX2 analytically ! ! D99 D(37,38,39,40) -0.4234 calculate D2E/DX2 analytically ! ! D100 D(37,38,39,44) -179.8017 calculate D2E/DX2 analytically ! ! D101 D(45,38,39,40) 179.5652 calculate D2E/DX2 analytically ! ! D102 D(45,38,39,44) 0.1868 calculate D2E/DX2 analytically ! ! D103 D(38,39,40,41) -0.3541 calculate D2E/DX2 analytically ! ! D104 D(38,39,40,43) -179.2872 calculate D2E/DX2 analytically ! ! D105 D(44,39,40,41) 179.0245 calculate D2E/DX2 analytically ! ! D106 D(44,39,40,43) 0.0915 calculate D2E/DX2 analytically ! ! D107 D(39,40,41,36) 1.3754 calculate D2E/DX2 analytically ! ! D108 D(39,40,41,42) -178.6835 calculate D2E/DX2 analytically ! ! D109 D(43,40,41,36) -179.6841 calculate D2E/DX2 analytically ! ! D110 D(43,40,41,42) 0.257 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.416501 -0.221638 -0.365482 2 6 0 0.302207 -0.674894 0.979778 3 6 0 1.243693 -0.718856 2.037930 4 6 0 2.374220 0.014645 2.312567 5 6 0 2.707690 -1.719476 -0.665526 6 6 0 1.496443 -1.589952 -1.013294 7 6 0 0.619681 -2.462657 -1.843430 8 8 0 -0.593399 -2.511979 -1.774886 9 8 0 1.348204 -3.225819 -2.679394 10 6 0 0.584767 -4.123936 -3.502409 11 1 0 1.320033 -4.645490 -4.115531 12 1 0 0.026271 -4.831949 -2.884250 13 1 0 -0.116732 -3.568425 -4.130501 14 6 0 4.016451 -1.659346 -0.135135 15 8 0 4.854619 -0.809883 -0.425300 16 8 0 4.266506 -2.700700 0.711687 17 6 0 5.596946 -2.737372 1.240232 18 1 0 5.652911 -3.659503 1.820717 19 1 0 6.338847 -2.744462 0.437084 20 1 0 5.787991 -1.873419 1.885626 21 1 0 3.084991 -0.477194 2.977924 22 6 0 2.715953 1.394544 2.007669 23 6 0 1.728017 2.392715 1.882920 24 6 0 2.086230 3.724433 1.707159 25 6 0 3.434555 4.086587 1.638538 26 6 0 4.426318 3.109207 1.759721 27 6 0 4.072093 1.779038 1.959727 28 1 0 4.842812 1.018599 2.049810 29 1 0 5.475457 3.386608 1.706566 30 1 0 3.711518 5.128274 1.500250 31 1 0 1.313372 4.482814 1.622140 32 1 0 0.682232 2.113183 1.955720 33 1 0 1.114026 -1.591660 2.679978 34 1 0 -0.509094 -1.391877 1.099307 35 1 0 -0.498902 -0.479545 -0.895944 36 6 0 0.933911 1.089497 -0.913997 37 6 0 2.269136 1.412009 -1.185628 38 6 0 2.598456 2.642795 -1.755914 39 6 0 1.608420 3.575893 -2.062428 40 6 0 0.272984 3.265377 -1.801286 41 6 0 -0.057502 2.030083 -1.246792 42 1 0 -1.102515 1.787545 -1.066360 43 1 0 -0.514224 3.974817 -2.043782 44 1 0 1.872525 4.530892 -2.509354 45 1 0 3.641948 2.866605 -1.959663 46 1 0 3.067108 0.711641 -0.970527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424158 0.000000 3 C 2.589953 1.417044 0.000000 4 C 3.325723 2.558325 1.375333 0.000000 5 C 2.753742 3.095889 3.233141 3.462284 0.000000 6 C 1.859628 2.497171 3.183183 3.795599 1.266823 7 C 2.692170 3.356693 4.300603 5.146624 2.509892 8 O 2.872626 3.430039 4.596495 5.647819 3.571545 9 O 3.904787 4.581579 5.343120 6.039287 2.858835 10 C 5.009646 5.662661 6.536368 7.358256 4.282072 11 H 5.869387 6.539401 7.299956 8.009282 4.731774 12 H 5.267963 5.682250 6.528975 7.483932 4.669072 13 H 5.065638 5.887528 6.929671 7.781797 4.837565 14 C 3.883259 4.000973 3.646220 3.389750 1.413430 15 O 4.477332 4.766227 4.372022 3.785253 2.344007 16 O 4.704102 4.459981 3.850198 3.676501 2.299874 17 C 5.978649 5.688226 4.864313 4.371437 3.607745 18 H 6.634635 6.184263 5.304319 4.948848 4.315025 19 H 6.487136 6.404581 5.711951 5.181542 3.930858 20 H 6.053823 5.687781 4.691146 3.924397 4.002540 21 H 4.285383 3.431554 2.081434 1.090780 3.867861 22 C 3.678501 3.341452 2.575834 1.453914 4.104042 23 C 3.689204 3.501261 3.152851 2.501478 4.936036 24 C 4.759760 4.802697 4.534544 3.769878 5.970929 25 C 5.628992 5.737358 5.296383 4.261377 6.288673 26 C 5.629356 5.651197 4.986037 3.754072 5.670245 27 C 4.772070 4.603708 3.774313 2.473934 4.581828 28 H 5.192692 4.962860 3.996567 2.677855 4.407817 29 H 6.550257 6.617140 5.905291 4.621152 6.273711 30 H 6.554361 6.750633 6.369316 5.347656 7.251891 31 H 5.185257 5.295002 5.218727 4.643988 6.756178 32 H 3.303027 2.978298 2.888329 2.719196 5.065836 33 H 3.411499 2.095278 1.091250 2.074439 3.707897 34 H 2.090882 1.089294 2.099103 3.429841 3.683702 35 H 1.088976 2.048968 3.420749 4.335158 3.445687 36 C 1.512501 2.664303 3.475627 3.693307 3.331421 37 C 2.602634 3.593461 3.997930 3.768426 3.204533 38 C 3.859949 4.874816 5.246840 4.848710 4.497809 39 C 4.326840 5.387987 5.949019 5.692936 5.585756 40 C 3.773779 4.822956 5.617470 5.648560 5.662729 41 C 2.464069 3.521917 4.476513 4.758602 4.695035 42 H 2.614471 3.496217 4.628537 5.162170 5.193990 43 H 4.614453 5.606094 6.463839 6.557732 6.686202 44 H 5.413200 6.460661 6.973741 6.625639 6.569954 45 H 4.741537 5.686510 5.881148 5.290818 4.855900 46 H 2.874511 3.656617 3.797628 3.427039 2.476396 6 7 8 9 10 6 C 0.000000 7 C 1.489782 0.000000 8 O 2.407820 1.216016 0.000000 9 O 2.339642 1.346105 2.257770 0.000000 10 C 3.667141 2.348037 2.640229 1.437638 0.000000 11 H 4.357902 3.227645 3.700230 2.019591 1.090208 12 H 4.021496 2.654993 2.645173 2.090246 1.093307 13 H 4.029103 2.644943 2.625302 2.090246 1.093249 14 C 2.669535 3.886081 4.966536 4.005825 5.402703 15 O 3.497369 4.762085 5.865101 4.817949 6.219580 16 O 3.447110 4.459217 5.462357 4.504628 5.774029 17 C 4.817580 5.861536 6.889275 5.801195 7.038263 18 H 5.439751 6.339702 7.298052 6.242563 7.364609 19 H 5.185111 6.163523 7.280309 5.903445 7.108586 20 H 5.186663 6.400350 7.384392 6.510000 7.821079 21 H 4.437514 5.767605 6.345085 6.525076 7.845034 22 C 4.418217 5.839805 6.365568 6.722132 8.084339 23 C 4.929839 6.220026 6.544046 7.247544 8.530857 24 C 5.999283 7.282687 7.628754 8.251820 9.538914 25 C 6.558322 7.933487 8.450855 8.744637 10.097688 26 C 6.193212 7.649761 8.323986 8.325448 9.734777 27 C 5.179085 6.661466 7.357104 7.347763 8.765927 28 H 5.233099 6.716494 7.526332 7.252085 8.683533 29 H 6.927939 8.390169 9.151222 8.943996 10.366318 30 H 7.507264 8.852224 9.361212 9.635639 10.972992 31 H 6.622501 7.793007 8.006416 8.827652 10.043307 32 H 4.815724 5.947753 6.077564 7.101602 8.288687 33 H 3.713017 4.632950 4.858817 5.607868 6.701824 34 H 2.919673 3.328724 3.085891 4.592546 5.462276 35 H 2.286521 2.466109 2.216362 3.759590 4.609727 36 C 2.739663 3.685158 4.005551 4.680835 5.831094 37 C 3.104597 4.262211 4.892751 4.958720 6.233078 38 C 4.436447 5.476208 6.063002 6.070962 7.272815 39 C 5.272492 6.122880 6.480191 6.834592 7.899922 40 C 5.068728 5.738671 5.842017 6.637981 7.589003 41 C 3.946380 4.582496 4.603955 5.626088 6.585762 42 H 4.262028 4.651238 4.387154 5.808763 6.612629 43 H 6.005942 6.539645 6.492850 7.464704 8.302119 44 H 6.312239 7.136021 7.498150 7.776271 8.806277 45 H 5.035842 6.127695 6.848465 6.549573 7.784220 46 H 2.786781 4.102198 4.943484 4.623684 5.996270 11 12 13 14 15 11 H 0.000000 12 H 1.795728 0.000000 13 H 1.795713 1.780473 0.000000 14 C 5.659618 5.791769 6.057288 0.000000 15 O 6.389286 6.748066 6.786192 1.228132 0.000000 16 O 5.980464 5.954207 6.588817 1.365304 2.283376 17 C 7.114570 7.240927 7.885528 2.356213 2.653349 18 H 7.415190 7.427680 8.289396 3.240986 3.715132 19 H 7.037664 7.432192 7.950865 2.626488 2.586356 20 H 7.978778 8.043757 8.598406 2.695859 2.709737 21 H 8.414682 7.917370 8.386683 3.457779 3.850221 22 C 8.713448 8.362684 8.386436 3.950841 3.918256 23 C 9.256575 8.821430 8.665998 5.072344 5.035887 24 C 10.224792 9.926537 9.597765 6.008733 5.724629 25 C 10.669099 10.564672 10.222165 6.041544 5.500129 26 C 10.212880 10.197492 9.996239 5.147578 4.507441 27 C 9.260516 9.139910 9.123185 4.026665 3.605997 28 H 9.083133 9.042838 9.156097 3.553624 3.077281 29 H 10.755415 10.877220 10.663790 5.566167 4.747718 30 H 11.523135 11.489601 11.045063 6.988508 6.346347 31 H 10.781783 10.427320 9.998027 6.936914 6.689177 32 H 9.107499 8.490610 8.364276 5.451666 5.623379 33 H 7.453003 6.530185 7.197568 4.043947 4.924019 34 H 6.412974 5.290505 5.678222 4.698505 5.606475 35 H 5.570401 4.813792 4.488830 4.728549 5.384312 36 C 6.579437 6.306285 5.757255 4.202953 4.383882 37 C 6.795470 6.848560 6.258544 3.686443 3.492796 38 C 7.766676 7.985053 7.182630 4.811034 4.333796 39 C 8.478769 8.594789 7.635074 6.076249 5.696756 40 C 8.308661 8.173149 7.230351 6.406442 6.284303 41 C 7.395305 7.055195 6.297823 5.607562 5.733165 42 H 7.519981 6.956766 6.248772 6.241157 6.530316 43 H 9.053526 8.863276 7.836638 7.477549 7.371385 44 H 9.332257 9.550497 8.496128 6.967953 6.462201 45 H 8.152952 8.555450 7.762076 4.894219 4.164301 46 H 6.453075 6.606090 6.200101 2.687137 2.409876 16 17 18 19 20 16 O 0.000000 17 C 1.432053 0.000000 18 H 2.017764 1.091064 0.000000 19 H 2.090914 1.093396 1.795063 0.000000 20 H 2.092233 1.095192 1.792360 1.777761 0.000000 21 H 3.387593 3.799723 4.249757 4.709985 3.232455 22 C 4.566706 5.095273 5.848425 5.720444 4.486858 23 C 5.810214 6.457512 7.213738 7.052715 5.889253 24 C 6.857616 7.368722 8.201014 7.845027 6.713481 25 C 6.900613 7.169449 8.059542 7.519417 6.412596 26 C 5.905839 5.985209 6.879222 6.298617 5.166873 27 C 4.654402 4.820873 5.665337 5.283813 4.036117 28 H 3.994482 3.915540 4.753250 4.358857 3.046980 29 H 6.285433 6.142911 7.049270 6.320368 5.272346 30 H 7.888135 8.092640 9.005372 8.367386 7.313273 31 H 7.820026 8.403925 9.228671 8.882189 7.777747 32 H 6.129283 6.942206 7.619041 7.609223 6.478170 33 H 3.878436 4.845832 5.061203 5.801576 4.749350 34 H 4.966853 6.254114 6.605519 7.011586 6.364233 35 H 5.497920 6.842544 7.438898 7.325410 7.014631 36 C 5.302324 6.405430 7.231918 6.762988 6.338679 37 C 4.950118 5.846065 6.797668 6.039205 5.710427 38 C 6.117547 6.849382 7.863902 6.915368 6.620433 39 C 7.359128 8.165368 9.153562 8.280785 7.921550 40 C 7.606400 8.580699 9.487702 8.827410 8.391415 41 C 6.701715 7.802993 8.624954 8.157512 7.695398 42 H 7.220262 8.407022 9.145564 8.841567 8.342419 43 H 8.660861 9.653219 10.547548 9.913022 9.453043 44 H 8.270560 8.986566 10.006169 9.031074 8.698386 45 H 6.206534 6.742841 7.805469 6.670962 6.469898 46 H 3.989044 4.814896 5.795198 4.962892 4.716285 21 22 23 24 25 21 H 0.000000 22 C 2.140324 0.000000 23 C 3.358094 1.409938 0.000000 24 C 4.501781 2.432126 1.390208 0.000000 25 C 4.769093 2.810648 2.416857 1.397801 0.000000 26 C 4.018141 2.434522 2.794524 2.420181 1.397694 27 C 2.664898 1.410408 2.424292 2.791416 2.415450 28 H 2.487715 2.160241 3.408518 3.877846 3.400718 29 H 4.718014 3.416701 3.881009 3.406022 2.158675 30 H 5.830723 3.897353 3.400587 2.157578 1.086712 31 H 5.438609 3.413690 2.146730 1.086131 2.157935 32 H 3.678071 2.157583 1.084944 2.151538 3.401502 33 H 2.283748 3.454791 4.109445 5.491120 6.221893 34 H 4.157318 4.357774 4.465630 5.769039 6.771758 35 H 5.277419 4.720008 4.575055 5.579649 6.537985 36 C 4.714734 3.435821 3.186177 3.891168 4.663818 37 C 4.644338 3.224454 3.266586 3.707962 4.060478 38 C 5.690367 3.966925 3.749841 3.664040 3.782314 39 C 6.634224 4.748748 4.120678 3.802652 4.158453 40 C 6.689923 4.896555 4.056110 3.975900 4.743660 41 C 5.831803 4.322902 3.621419 4.023958 4.974817 42 H 6.246638 4.917804 4.132359 4.648874 5.760822 43 H 7.615267 5.788446 4.790582 4.571063 5.400447 44 H 7.527365 5.563411 4.887202 4.298259 4.454475 45 H 5.989237 4.331761 4.318928 4.074520 3.805051 46 H 4.123580 3.075601 3.572301 4.148378 4.281646 26 27 28 29 30 26 C 0.000000 27 C 1.390981 0.000000 28 H 2.151340 1.086458 0.000000 29 H 1.086495 2.148908 2.474980 0.000000 30 H 2.157520 3.399781 4.297821 2.487458 0.000000 31 H 3.405313 3.877488 4.963934 4.304852 2.486480 32 H 3.879260 3.406292 4.303184 4.965753 4.298232 33 H 5.823771 4.542084 4.595041 6.689751 7.300427 34 H 6.712242 5.637579 5.946154 7.682287 7.777319 35 H 6.647517 5.843805 6.281386 7.577148 7.410601 36 C 4.839928 4.310678 4.905985 5.724483 5.464010 37 C 4.026040 3.643985 4.152907 4.748086 4.806769 38 C 3.989775 4.089459 4.707301 4.562802 4.244892 39 C 4.771495 5.047387 5.823363 5.403251 4.418776 40 C 5.473147 5.548662 6.384535 6.275783 5.118012 41 C 5.505294 5.234343 5.991974 6.416862 5.599155 42 H 6.348347 5.994484 6.756382 7.315452 6.397098 43 H 6.294828 6.471772 7.361695 7.091359 5.634494 44 H 5.173784 5.690649 6.476479 5.662551 4.451481 45 H 3.808924 4.090165 4.575268 4.131996 4.134124 46 H 3.879436 3.276541 3.517070 4.485802 5.101631 31 32 33 34 35 31 H 0.000000 32 H 2.474826 0.000000 33 H 6.169117 3.799587 0.000000 34 H 6.173065 3.799756 2.274413 0.000000 35 H 5.852358 4.031043 4.077445 2.193964 0.000000 36 C 4.253303 3.057214 4.487506 3.506120 2.124894 37 C 4.269297 3.588591 5.029833 4.560841 3.365105 38 C 4.055658 4.210538 6.309618 5.838469 4.481314 39 C 3.805996 4.375256 7.031248 6.257729 4.716786 40 C 3.779472 3.950966 6.661823 5.542120 3.929362 41 C 4.015714 3.287886 5.468914 4.173478 2.572189 42 H 4.508771 3.524816 5.510638 3.892426 2.352251 43 H 4.127609 4.570909 7.480025 6.219360 4.599903 44 H 4.169437 5.215266 8.061645 7.333057 5.773320 45 H 4.567681 4.965661 6.913233 6.687534 5.429075 46 H 4.900945 4.026770 4.737712 4.636618 3.760441 36 37 38 39 40 36 C 0.000000 37 C 1.400223 0.000000 38 C 2.427399 1.395891 0.000000 39 C 2.820642 2.426462 1.394559 0.000000 40 C 2.441016 2.792603 2.407797 1.395710 0.000000 41 C 1.406539 2.408112 2.772856 2.414557 1.393785 42 H 2.158128 3.394596 3.860585 3.396985 2.148510 43 H 3.420318 3.879627 3.397930 2.159885 1.087109 44 H 3.907602 3.411302 2.158601 1.086976 2.159032 45 H 3.403673 2.144666 1.086499 2.156128 3.396177 46 H 2.167142 1.083302 2.136779 3.394696 3.875418 41 42 43 44 45 41 C 0.000000 42 H 1.087856 0.000000 43 H 2.150763 2.466900 0.000000 44 H 3.401928 4.296398 2.494503 0.000000 45 H 3.859259 4.946947 4.302206 2.490556 0.000000 46 H 3.402617 4.307263 4.962473 4.287388 2.439816 46 46 H 0.000000 Stoichiometry C22H20O4 Framework group C1[X(C22H20O4)] Deg. of freedom 132 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 -0.700874 1.284426 1.018454 2 6 0 -0.596644 0.465788 2.179141 3 6 0 -0.039849 -0.823086 2.370969 4 6 0 0.940718 -1.524292 1.708898 5 6 0 -1.735077 -0.849187 -0.381979 6 6 0 -1.984209 0.291172 0.110317 7 6 0 -3.262281 1.048179 0.223998 8 8 0 -3.507523 1.895045 1.061476 9 8 0 -4.142401 0.656176 -0.716066 10 6 0 -5.419181 1.314964 -0.664757 11 1 0 -5.992602 0.892859 -1.490329 12 1 0 -5.915525 1.118876 0.289450 13 1 0 -5.300722 2.394562 -0.789775 14 6 0 -1.224807 -2.085991 -0.837747 15 8 0 -0.418795 -2.219334 -1.754738 16 8 0 -1.778094 -3.138582 -0.166943 17 6 0 -1.351475 -4.428627 -0.619223 18 1 0 -1.939645 -5.146176 -0.045114 19 1 0 -1.536604 -4.550757 -1.689890 20 1 0 -0.283397 -4.578894 -0.429288 21 1 0 0.895989 -2.605831 1.843339 22 6 0 2.124252 -1.071319 0.996208 23 6 0 2.786118 0.124343 1.342981 24 6 0 3.980620 0.476453 0.725031 25 6 0 4.532397 -0.347966 -0.259714 26 6 0 3.888523 -1.536372 -0.615615 27 6 0 2.705769 -1.903916 0.017499 28 1 0 2.202973 -2.825598 -0.261945 29 1 0 4.314010 -2.179715 -1.380821 30 1 0 5.465825 -0.069697 -0.741609 31 1 0 4.483172 1.396188 1.010007 32 1 0 2.367131 0.753757 2.121051 33 1 0 -0.594197 -1.416201 3.100174 34 1 0 -1.346160 0.723269 2.926463 35 1 0 -1.314955 2.150555 1.260521 36 6 0 0.357360 1.710895 0.025516 37 6 0 0.790605 0.990094 -1.094023 38 6 0 1.732640 1.536730 -1.967104 39 6 0 2.263607 2.806357 -1.741459 40 6 0 1.836946 3.537691 -0.631902 41 6 0 0.884383 2.998664 0.231064 42 1 0 0.541436 3.584025 1.081459 43 1 0 2.230416 4.533763 -0.445283 44 1 0 2.994415 3.226506 -2.427688 45 1 0 2.049232 0.957705 -2.830226 46 1 0 0.396457 0.004348 -1.309651 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2761407 0.1780277 0.1356091 Standard basis: 6-31G(d) (6D, 7F) There are 430 symmetry adapted cartesian basis functions of A symmetry. There are 430 symmetry adapted basis functions of A symmetry. 430 basis functions, 808 primitive gaussians, 430 cartesian basis functions 92 alpha electrons 92 beta electrons nuclear repulsion energy 2301.3925108936 Hartrees. NAtoms= 46 NActive= 46 NUniq= 46 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 430 RedAO= T EigKep= 4.25D-04 NBF= 430 NBsUse= 430 1.00D-06 EigRej= -1.00D+00 NBFU= 430 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134126/Gau-126586.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. SCF Done: E(RB3LYP) = -1151.12358120 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 430 NBasis= 430 NAE= 92 NBE= 92 NFC= 0 NFV= 0 NROrb= 430 NOA= 92 NOB= 92 NVA= 338 NVB= 338 **** Warning!!: The smallest alpha delta epsilon is 0.94378276D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 47 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1111111111111111111111111111111111111111111111 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 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 3.11D-14 1.00D-09 XBig12= 6.94D+02 1.96D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 3.11D-14 1.00D-09 XBig12= 1.40D+02 1.83D+00. 138 vectors produced by pass 2 Test12= 3.11D-14 1.00D-09 XBig12= 1.52D+00 1.68D-01. 138 vectors produced by pass 3 Test12= 3.11D-14 1.00D-09 XBig12= 4.86D-03 1.01D-02. 138 vectors produced by pass 4 Test12= 3.11D-14 1.00D-09 XBig12= 7.61D-06 2.88D-04. 114 vectors produced by pass 5 Test12= 3.11D-14 1.00D-09 XBig12= 8.51D-09 6.84D-06. 22 vectors produced by pass 6 Test12= 3.11D-14 1.00D-09 XBig12= 7.95D-12 2.55D-07. 3 vectors produced by pass 7 Test12= 3.11D-14 1.00D-09 XBig12= 7.14D-15 7.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 829 with 141 vectors. Isotropic polarizability for W= 0.000000 266.50 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19392 -19.17862 -19.14031 -19.12036 -10.32619 Alpha occ. eigenvalues -- -10.31226 -10.23988 -10.23439 -10.22204 -10.21801 Alpha occ. eigenvalues -- -10.21727 -10.21288 -10.20483 -10.20284 -10.19880 Alpha occ. eigenvalues -- -10.19696 -10.19568 -10.19538 -10.19517 -10.19353 Alpha occ. eigenvalues -- -10.19251 -10.18412 -10.18356 -10.18238 -10.17918 Alpha occ. eigenvalues -- -10.17504 -1.10492 -1.08476 -1.01645 -0.99578 Alpha occ. eigenvalues -- -0.86383 -0.85088 -0.82408 -0.79771 -0.77415 Alpha occ. eigenvalues -- -0.74986 -0.74793 -0.74092 -0.73475 -0.71603 Alpha occ. eigenvalues -- -0.70534 -0.65619 -0.63759 -0.61011 -0.60530 Alpha occ. eigenvalues -- -0.59570 -0.57899 -0.57726 -0.54462 -0.53760 Alpha occ. eigenvalues -- -0.52340 -0.51412 -0.49422 -0.48854 -0.48144 Alpha occ. eigenvalues -- -0.47596 -0.46958 -0.46237 -0.45995 -0.45760 Alpha occ. eigenvalues -- -0.44594 -0.44194 -0.43336 -0.42662 -0.42361 Alpha occ. eigenvalues -- -0.41839 -0.41237 -0.40959 -0.40045 -0.39498 Alpha occ. eigenvalues -- -0.38853 -0.38466 -0.37069 -0.36346 -0.35764 Alpha occ. eigenvalues -- -0.35004 -0.34984 -0.34418 -0.33969 -0.33526 Alpha occ. eigenvalues -- -0.33246 -0.30791 -0.30280 -0.29003 -0.28766 Alpha occ. eigenvalues -- -0.28180 -0.26074 -0.25490 -0.24906 -0.24018 Alpha occ. eigenvalues -- -0.22942 -0.19178 Alpha virt. eigenvalues -- -0.09740 -0.03564 -0.01541 -0.00405 0.00399 Alpha virt. eigenvalues -- 0.00959 0.03076 0.05984 0.07608 0.09275 Alpha virt. eigenvalues -- 0.10169 0.10570 0.10778 0.11529 0.12256 Alpha virt. eigenvalues -- 0.13593 0.14397 0.14855 0.14926 0.15494 Alpha virt. eigenvalues -- 0.15607 0.16184 0.16349 0.16881 0.17218 Alpha virt. eigenvalues -- 0.17304 0.17525 0.18026 0.18462 0.19000 Alpha virt. eigenvalues -- 0.20267 0.21301 0.21958 0.22341 0.24802 Alpha virt. eigenvalues -- 0.24882 0.26228 0.27972 0.28875 0.29892 Alpha virt. eigenvalues -- 0.30420 0.30801 0.31816 0.31930 0.32703 Alpha virt. eigenvalues -- 0.33476 0.35390 0.37336 0.37869 0.38836 Alpha virt. eigenvalues -- 0.40691 0.42096 0.42435 0.43623 0.44784 Alpha virt. eigenvalues -- 0.47321 0.48598 0.49512 0.50629 0.50684 Alpha virt. eigenvalues -- 0.51303 0.51974 0.52147 0.52798 0.53276 Alpha virt. eigenvalues -- 0.54154 0.54427 0.54805 0.55830 0.56084 Alpha virt. eigenvalues -- 0.56177 0.56628 0.57121 0.57494 0.58056 Alpha virt. eigenvalues -- 0.58568 0.59148 0.59847 0.60409 0.60718 Alpha virt. eigenvalues -- 0.60797 0.61147 0.61821 0.62080 0.62428 Alpha virt. eigenvalues -- 0.62913 0.63342 0.64086 0.65677 0.65788 Alpha virt. eigenvalues -- 0.66872 0.67736 0.68979 0.69772 0.69997 Alpha virt. eigenvalues -- 0.71200 0.71815 0.72569 0.74143 0.74861 Alpha virt. eigenvalues -- 0.75870 0.77307 0.78344 0.79883 0.80282 Alpha virt. eigenvalues -- 0.80734 0.82005 0.82607 0.83469 0.83904 Alpha virt. eigenvalues -- 0.84073 0.84496 0.84758 0.84952 0.85286 Alpha virt. eigenvalues -- 0.85498 0.86277 0.86422 0.86775 0.87696 Alpha virt. eigenvalues -- 0.88415 0.88473 0.89408 0.89949 0.90540 Alpha virt. eigenvalues -- 0.91103 0.91677 0.92261 0.93657 0.94461 Alpha virt. eigenvalues -- 0.94679 0.94899 0.95849 0.96382 0.96919 Alpha virt. eigenvalues -- 0.97690 0.98517 0.98992 0.99482 1.00000 Alpha virt. eigenvalues -- 1.00752 1.01480 1.02823 1.03390 1.04151 Alpha virt. eigenvalues -- 1.05705 1.06395 1.08860 1.09806 1.10730 Alpha virt. eigenvalues -- 1.11521 1.12206 1.12952 1.13942 1.15927 Alpha virt. eigenvalues -- 1.17857 1.18248 1.19220 1.20761 1.22343 Alpha virt. eigenvalues -- 1.23949 1.24966 1.25603 1.26699 1.27556 Alpha virt. eigenvalues -- 1.30619 1.31003 1.32998 1.34077 1.35828 Alpha virt. eigenvalues -- 1.37279 1.39281 1.40181 1.40871 1.41497 Alpha virt. eigenvalues -- 1.42189 1.42823 1.44338 1.45114 1.47456 Alpha virt. eigenvalues -- 1.48163 1.49067 1.49209 1.49688 1.50060 Alpha virt. eigenvalues -- 1.51008 1.51195 1.51569 1.52222 1.52402 Alpha virt. eigenvalues -- 1.52929 1.54325 1.55192 1.56526 1.59247 Alpha virt. eigenvalues -- 1.61476 1.64250 1.65765 1.67126 1.68685 Alpha virt. eigenvalues -- 1.69393 1.70763 1.73415 1.74276 1.76921 Alpha virt. eigenvalues -- 1.78145 1.80061 1.80172 1.81640 1.81691 Alpha virt. eigenvalues -- 1.82696 1.83669 1.85603 1.85901 1.88773 Alpha virt. eigenvalues -- 1.89373 1.90560 1.91167 1.91996 1.92227 Alpha virt. eigenvalues -- 1.93169 1.94098 1.95337 1.95693 1.97341 Alpha virt. eigenvalues -- 1.98589 1.99334 2.00452 2.01042 2.01366 Alpha virt. eigenvalues -- 2.02972 2.03349 2.04344 2.04706 2.05867 Alpha virt. eigenvalues -- 2.07001 2.08811 2.09608 2.10090 2.10796 Alpha virt. eigenvalues -- 2.11679 2.12375 2.13816 2.14214 2.15417 Alpha virt. eigenvalues -- 2.15990 2.16732 2.18833 2.19022 2.19204 Alpha virt. eigenvalues -- 2.20411 2.21855 2.22497 2.24604 2.26560 Alpha virt. eigenvalues -- 2.27794 2.28417 2.29233 2.30146 2.31254 Alpha virt. eigenvalues -- 2.32168 2.32483 2.32900 2.33895 2.34936 Alpha virt. eigenvalues -- 2.37337 2.38758 2.41170 2.42582 2.44655 Alpha virt. eigenvalues -- 2.49748 2.50212 2.52765 2.54999 2.56233 Alpha virt. eigenvalues -- 2.57678 2.59329 2.60550 2.60680 2.62151 Alpha virt. eigenvalues -- 2.64000 2.64284 2.65666 2.67777 2.68749 Alpha virt. eigenvalues -- 2.69169 2.72209 2.73471 2.73824 2.74805 Alpha virt. eigenvalues -- 2.74961 2.76133 2.77649 2.78185 2.78761 Alpha virt. eigenvalues -- 2.82352 2.83402 2.86452 2.90633 2.93032 Alpha virt. eigenvalues -- 2.94844 2.97310 3.00444 3.05348 3.08186 Alpha virt. eigenvalues -- 3.09264 3.13826 3.21063 3.23085 3.38782 Alpha virt. eigenvalues -- 3.41667 3.42706 3.98203 4.00342 4.06182 Alpha virt. eigenvalues -- 4.08729 4.10530 4.11895 4.13109 4.14305 Alpha virt. eigenvalues -- 4.17452 4.17817 4.24351 4.25252 4.25851 Alpha virt. eigenvalues -- 4.29271 4.31714 4.33693 4.36076 4.40151 Alpha virt. eigenvalues -- 4.44954 4.46916 4.49177 4.56608 4.65538 Alpha virt. eigenvalues -- 4.72820 4.76726 4.82634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.281107 0.473689 -0.045387 -0.009397 -0.038043 0.189165 2 C 0.473689 4.998456 0.477589 -0.044422 -0.046383 -0.025818 3 C -0.045387 0.477589 4.928996 0.532919 0.008172 -0.014909 4 C -0.009397 -0.044422 0.532919 5.079072 0.012749 -0.003090 5 C -0.038043 -0.046383 0.008172 0.012749 5.077034 0.610044 6 C 0.189165 -0.025818 -0.014909 -0.003090 0.610044 5.506671 7 C -0.037272 -0.004900 0.000181 0.000074 -0.001619 0.326012 8 O -0.014086 0.000036 -0.000001 -0.000001 0.000975 -0.069527 9 O 0.000964 0.000074 -0.000004 -0.000000 0.004237 -0.099773 10 C -0.000038 0.000001 0.000000 0.000000 0.000087 0.008434 11 H 0.000002 0.000000 -0.000000 -0.000000 -0.000091 0.000040 12 H 0.000003 -0.000001 -0.000000 -0.000000 -0.000036 0.000027 13 H -0.000005 -0.000001 0.000000 0.000000 0.000120 -0.000428 14 C -0.000836 -0.001864 0.000954 0.008246 0.331500 -0.150638 15 O -0.000021 0.000138 -0.000199 -0.001745 -0.074030 -0.001009 16 O 0.000008 0.000078 0.000015 -0.000974 -0.089399 -0.001746 17 C 0.000001 0.000004 -0.000027 -0.000179 0.007868 -0.000078 18 H 0.000000 -0.000000 0.000000 0.000003 0.000024 0.000000 19 H 0.000000 0.000000 0.000000 -0.000001 -0.000072 -0.000017 20 H -0.000001 -0.000003 0.000013 0.000333 -0.000340 -0.000009 21 H 0.000003 0.005685 -0.039631 0.348835 -0.000291 0.000012 22 C 0.000611 -0.008863 -0.033042 0.398833 0.000450 -0.000126 23 C -0.003520 0.001452 -0.011230 -0.060978 -0.000060 0.000048 24 C -0.000025 0.000076 0.000216 0.007896 -0.000003 -0.000000 25 C 0.000007 -0.000002 0.000015 0.000398 0.000003 -0.000000 26 C 0.000007 -0.000002 -0.000257 0.006060 0.000004 -0.000000 27 C -0.000060 0.000155 0.006156 -0.046315 -0.000575 0.000020 28 H -0.000004 0.000003 0.000277 -0.008418 0.000035 -0.000002 29 H -0.000000 -0.000000 0.000002 -0.000166 -0.000000 0.000000 30 H 0.000000 0.000000 -0.000000 0.000004 0.000000 0.000000 31 H 0.000001 0.000000 -0.000003 -0.000204 0.000000 -0.000000 32 H 0.000536 0.004561 0.006411 -0.012484 0.000045 0.000042 33 H 0.004312 -0.050007 0.356822 -0.035981 0.000958 -0.000327 34 H -0.044602 0.357202 -0.040685 0.006000 -0.000829 -0.000985 35 H 0.341923 -0.031618 0.006829 0.000022 0.004800 -0.024219 36 C 0.309308 -0.025980 -0.006978 0.000333 -0.016945 -0.032556 37 C -0.056478 -0.002262 0.001587 -0.000899 0.005638 0.001347 38 C 0.006780 -0.000097 -0.000001 0.000074 0.000362 0.000462 39 C 0.000180 0.000020 -0.000001 -0.000003 -0.000007 -0.000023 40 C 0.007624 -0.000043 0.000008 0.000005 0.000007 -0.000061 41 C -0.053615 -0.002613 -0.000168 0.000029 0.000185 0.001087 42 H -0.008818 0.000894 0.000047 -0.000010 0.000010 0.000167 43 H -0.000200 -0.000001 -0.000000 0.000000 0.000000 0.000001 44 H 0.000007 0.000000 -0.000000 0.000000 0.000000 0.000000 45 H -0.000159 -0.000000 0.000001 -0.000001 0.000009 0.000007 46 H -0.009892 0.001059 -0.000393 -0.000375 -0.002719 -0.001017 7 8 9 10 11 12 1 C -0.037272 -0.014086 0.000964 -0.000038 0.000002 0.000003 2 C -0.004900 0.000036 0.000074 0.000001 0.000000 -0.000001 3 C 0.000181 -0.000001 -0.000004 0.000000 -0.000000 -0.000000 4 C 0.000074 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 5 C -0.001619 0.000975 0.004237 0.000087 -0.000091 -0.000036 6 C 0.326012 -0.069527 -0.099773 0.008434 0.000040 0.000027 7 C 4.304746 0.512724 0.298389 -0.022823 0.004616 -0.005258 8 O 0.512724 8.098017 -0.081670 0.003176 0.000764 0.005545 9 O 0.298389 -0.081670 8.197878 0.210307 -0.032124 -0.030842 10 C -0.022823 0.003176 0.210307 4.898138 0.378025 0.372562 11 H 0.004616 0.000764 -0.032124 0.378025 0.541497 -0.031142 12 H -0.005258 0.005545 -0.030842 0.372562 -0.031142 0.556293 13 H -0.005832 0.006535 -0.030981 0.372443 -0.030691 -0.037612 14 C 0.002924 -0.000042 0.000289 -0.000000 -0.000002 -0.000000 15 O -0.000023 0.000000 0.000000 -0.000000 -0.000000 0.000000 16 O 0.000049 0.000000 0.000000 -0.000000 0.000000 -0.000000 17 C 0.000001 -0.000000 0.000000 0.000000 -0.000000 0.000000 18 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 19 H -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 21 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 22 C 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000000 24 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 25 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 26 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 27 C -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 28 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 29 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 30 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 31 H 0.000000 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 32 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 33 H 0.000025 0.000000 -0.000000 0.000000 -0.000000 -0.000000 34 H 0.001235 0.003158 0.000018 -0.000003 -0.000000 0.000000 35 H -0.005436 0.022420 0.000407 -0.000042 -0.000000 -0.000008 36 C 0.001421 0.001268 0.000068 -0.000002 -0.000000 0.000000 37 C 0.000375 0.000008 -0.000015 0.000000 -0.000000 -0.000000 38 C -0.000011 0.000000 -0.000000 -0.000000 0.000000 -0.000000 39 C -0.000001 0.000000 0.000000 -0.000000 0.000000 0.000000 40 C -0.000001 -0.000001 -0.000000 0.000000 0.000000 0.000000 41 C 0.000005 -0.000084 -0.000000 0.000000 -0.000000 0.000000 42 H -0.000010 -0.000021 -0.000000 0.000000 -0.000000 0.000000 43 H 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 45 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 46 H 0.000119 0.000002 0.000005 -0.000000 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000005 -0.000836 -0.000021 0.000008 0.000001 0.000000 2 C -0.000001 -0.001864 0.000138 0.000078 0.000004 -0.000000 3 C 0.000000 0.000954 -0.000199 0.000015 -0.000027 0.000000 4 C 0.000000 0.008246 -0.001745 -0.000974 -0.000179 0.000003 5 C 0.000120 0.331500 -0.074030 -0.089399 0.007868 0.000024 6 C 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-0.000001 0.000000 0.000000 31 H -0.000081 -0.000122 0.000306 0.000576 0.000114 -0.000003 32 H -0.000369 -0.000072 -0.000023 0.000129 0.001160 0.000199 33 H -0.000005 0.000000 0.000000 -0.000000 -0.000003 0.000001 34 H -0.000100 0.000002 0.000000 0.000003 0.000005 -0.000120 35 H 0.004212 -0.000113 -0.000005 0.000459 -0.006185 0.005536 36 C 0.529948 -0.013396 -0.036321 -0.020315 0.532560 -0.048681 37 C 5.005459 0.518688 -0.033199 -0.046629 -0.037535 0.005994 38 C 0.518688 4.874846 0.541604 -0.024460 -0.049042 0.000341 39 C -0.033199 0.541604 4.866444 0.545129 -0.033979 0.004896 40 C -0.046629 -0.024460 0.545129 4.874522 0.522520 -0.043675 41 C -0.037535 -0.049042 -0.033979 0.522520 4.983034 0.353665 42 H 0.005994 0.000341 0.004896 -0.043675 0.353665 0.609781 43 H 0.000761 0.004546 -0.043778 0.356554 -0.040802 -0.005952 44 H 0.004789 -0.042607 0.357541 -0.044817 0.004841 -0.000183 45 H -0.036090 0.358449 -0.046086 0.004571 0.000839 0.000018 46 H 0.326599 -0.041190 0.004881 0.000264 0.005450 -0.000151 43 44 45 46 1 C -0.000200 0.000007 -0.000159 -0.009892 2 C -0.000001 0.000000 -0.000000 0.001059 3 C -0.000000 -0.000000 0.000001 -0.000393 4 C 0.000000 0.000000 -0.000001 -0.000375 5 C 0.000000 0.000000 0.000009 -0.002719 6 C 0.000001 0.000000 0.000007 -0.001017 7 C 0.000000 -0.000000 0.000000 0.000119 8 O -0.000000 0.000000 -0.000000 0.000002 9 O 0.000000 0.000000 -0.000000 0.000005 10 C -0.000000 -0.000000 0.000000 -0.000000 11 H 0.000000 -0.000000 0.000000 -0.000000 12 H -0.000000 0.000000 0.000000 0.000000 13 H 0.000000 -0.000000 -0.000000 0.000000 14 C -0.000000 0.000000 0.000006 0.000088 15 O -0.000000 0.000000 0.000006 0.029144 16 O 0.000000 0.000000 0.000000 0.000276 17 C 0.000000 -0.000000 -0.000000 -0.000040 18 H 0.000000 -0.000000 0.000000 -0.000001 19 H 0.000000 -0.000000 -0.000000 -0.000007 20 H -0.000000 0.000000 -0.000000 0.000015 21 H 0.000000 -0.000000 -0.000000 -0.000003 22 C 0.000000 -0.000000 -0.000040 0.000375 23 C 0.000006 0.000000 -0.000037 -0.000271 24 C -0.000010 -0.000012 -0.000142 -0.000013 25 C -0.000002 0.000005 0.000294 -0.000078 26 C 0.000000 -0.000001 0.000442 0.000011 27 C 0.000000 -0.000000 0.000083 0.001050 28 H -0.000000 0.000000 -0.000001 -0.000047 29 H 0.000000 -0.000000 0.000008 0.000001 30 H -0.000000 0.000004 0.000006 -0.000000 31 H 0.000010 0.000006 -0.000004 -0.000001 32 H -0.000003 -0.000000 0.000001 -0.000027 33 H -0.000000 0.000000 0.000000 -0.000003 34 H -0.000000 0.000000 -0.000000 -0.000010 35 H -0.000010 -0.000000 0.000003 -0.000044 36 C 0.003993 0.000698 0.003621 -0.039729 37 C 0.000761 0.004789 -0.036090 0.326599 38 C 0.004546 -0.042607 0.358449 -0.041190 39 C -0.043778 0.357541 -0.046086 0.004881 40 C 0.356554 -0.044817 0.004571 0.000264 41 C -0.040802 0.004841 0.000839 0.005450 42 H -0.005952 -0.000183 0.000018 -0.000151 43 H 0.604846 -0.005543 -0.000190 0.000015 44 H -0.005543 0.606110 -0.005424 -0.000165 45 H -0.000190 -0.005424 0.590818 -0.005290 46 H 0.000015 -0.000165 -0.005290 0.551137 Mulliken charges: 1 1 C -0.293777 2 C -0.076290 3 C -0.134293 4 C -0.176239 5 C 0.206124 6 C -0.217227 7 C 0.630293 8 O -0.489196 9 O -0.437227 10 C -0.220264 11 H 0.169106 12 H 0.170470 13 H 0.171951 14 C 0.500003 15 O -0.512700 16 O -0.466494 17 C -0.213056 18 H 0.161588 19 H 0.171302 20 H 0.154443 21 H 0.152581 22 C 0.155585 23 C -0.155886 24 C -0.118949 25 C -0.122064 26 C -0.132633 27 C -0.169477 28 H 0.147232 29 H 0.136628 30 H 0.134263 31 H 0.136034 32 H 0.141368 33 H 0.144039 34 H 0.156677 35 H 0.194503 36 C 0.166296 37 C -0.179144 38 C -0.134630 39 C -0.128702 40 C -0.132118 41 C -0.182031 42 H 0.126148 43 H 0.125759 44 H 0.124751 45 H 0.134281 46 H 0.180977 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.099274 2 C 0.080387 3 C 0.009745 4 C -0.023658 5 C 0.206124 6 C -0.217227 7 C 0.630293 8 O -0.489196 9 O -0.437227 10 C 0.291262 14 C 0.500003 15 O -0.512700 16 O -0.466494 17 C 0.274276 22 C 0.155585 23 C -0.014518 24 C 0.017085 25 C 0.012199 26 C 0.003995 27 C -0.022245 36 C 0.166296 37 C 0.001832 38 C -0.000349 39 C -0.003951 40 C -0.006359 41 C -0.055884 APT charges: 1 1 C -0.104800 2 C 0.012642 3 C -0.188071 4 C 0.352369 5 C -0.432802 6 C 0.023475 7 C 1.401500 8 O -0.756213 9 O -0.955894 10 C 0.570604 11 H -0.018888 12 H -0.039945 13 H -0.033083 14 C 1.321820 15 O -0.747748 16 O -0.891648 17 C 0.544648 18 H -0.020574 19 H -0.022469 20 H -0.044805 21 H -0.033092 22 C -0.138123 23 C -0.023586 24 C -0.036847 25 C 0.006105 26 C -0.064497 27 C 0.049374 28 H 0.039091 29 H 0.012776 30 H 0.017825 31 H 0.019198 32 H 0.049483 33 H 0.011806 34 H 0.006701 35 H 0.092158 36 C 0.018888 37 C -0.078052 38 C 0.000087 39 C -0.008775 40 C -0.016269 41 C -0.016527 42 H 0.025802 43 H 0.004287 44 H 0.011017 45 H 0.018219 46 H 0.062829 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012642 2 C 0.019343 3 C -0.176265 4 C 0.319277 5 C -0.432802 6 C 0.023475 7 C 1.401500 8 O -0.756213 9 O -0.955894 10 C 0.478688 14 C 1.321820 15 O -0.747748 16 O -0.891648 17 C 0.456800 22 C -0.138123 23 C 0.025896 24 C -0.017649 25 C 0.023931 26 C -0.051721 27 C 0.088465 36 C 0.018888 37 C -0.015223 38 C 0.018306 39 C 0.002243 40 C -0.011983 41 C 0.009276 Electronic spatial extent (au): = 8534.7286 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9706 Y= -0.7563 Z= 1.2383 Tot= 1.7457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -131.1744 YY= -136.0372 ZZ= -149.2939 XY= 3.1693 XZ= -0.2131 YZ= -3.3433 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.6608 YY= 2.7979 ZZ= -10.4587 XY= 3.1693 XZ= -0.2131 YZ= -3.3433 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -93.4479 YYY= -67.4151 ZZZ= 2.2582 XYY= -3.8818 XXY= 18.2964 XXZ= -54.0910 XZZ= -10.2617 YZZ= -1.7429 YYZ= -5.4551 XYZ= 14.6590 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5389.8996 YYYY= -3285.5975 ZZZZ= -1386.3894 XXXY= -68.2248 XXXZ= 35.4203 YYYX= 124.8506 YYYZ= 53.7839 ZZZX= -39.4551 ZZZY= 1.9111 XXYY= -1595.6253 XXZZ= -1247.5025 YYZZ= -852.2180 XXYZ= -25.0834 YYXZ= 24.8964 ZZXY= 27.1377 N-N= 2.301392510894D+03 E-N=-7.281320467820D+03 KE= 1.140329086190D+03 Exact polarizability: 329.808 8.251 261.725 -14.349 23.700 207.967 Approx polarizability: 521.868 14.850 456.099 -19.618 104.258 453.257 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 --- -286.4755 -5.0243 -1.4681 -0.8657 -0.0010 -0.0005 Low frequencies --- 0.0009 17.6860 31.6681 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 148.2797980 75.0957922 101.3182085 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 -- -286.4755 17.6803 31.6600 Red. masses -- 7.8338 5.6887 5.1286 Frc consts -- 0.3788 0.0010 0.0030 IR Inten -- 77.2352 0.7064 1.4048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.32 -0.27 -0.32 -0.01 -0.01 -0.09 -0.00 -0.10 0.02 2 6 -0.01 -0.04 0.02 -0.03 0.00 -0.08 0.03 -0.13 0.01 3 6 0.02 0.07 0.08 -0.03 0.01 -0.04 0.05 -0.13 -0.05 4 6 -0.05 0.02 -0.09 0.02 0.01 0.02 0.08 -0.07 -0.07 5 6 0.07 0.10 0.05 -0.06 0.04 -0.09 -0.06 -0.02 0.00 6 6 0.33 0.22 0.20 -0.02 0.03 -0.04 -0.00 -0.02 0.03 7 6 0.08 -0.00 0.01 -0.04 -0.00 0.07 0.02 0.04 -0.01 8 8 -0.01 -0.00 -0.00 0.00 -0.04 0.11 0.04 0.04 -0.01 9 8 0.10 -0.06 0.02 -0.09 0.01 0.11 0.04 0.10 -0.05 10 6 0.08 -0.07 -0.00 -0.10 -0.03 0.23 0.08 0.18 -0.09 11 1 0.10 -0.09 -0.00 -0.15 -0.02 0.25 0.09 0.22 -0.12 12 1 0.07 -0.06 -0.00 -0.03 -0.07 0.26 0.02 0.19 -0.12 13 1 0.07 -0.07 -0.01 -0.14 -0.02 0.25 0.15 0.17 -0.08 14 6 -0.01 0.08 0.05 -0.04 0.05 -0.10 -0.08 -0.04 0.03 15 8 -0.03 0.04 0.00 -0.06 0.07 -0.12 -0.07 -0.07 0.04 16 8 -0.02 0.04 0.03 -0.02 0.04 -0.10 -0.11 -0.02 0.04 17 6 -0.01 0.06 0.00 0.00 0.05 -0.11 -0.13 -0.03 0.06 18 1 -0.01 0.04 -0.01 0.04 0.04 -0.09 -0.15 -0.01 0.07 19 1 -0.01 0.07 -0.00 -0.02 0.04 -0.10 -0.13 -0.05 0.06 20 1 -0.01 0.04 -0.00 0.01 0.08 -0.13 -0.13 -0.05 0.06 21 1 -0.15 0.01 -0.19 0.03 0.01 0.04 0.11 -0.08 -0.12 22 6 -0.04 0.00 -0.02 0.04 0.02 0.06 0.08 0.01 -0.02 23 6 -0.02 0.00 -0.01 -0.01 0.05 0.05 0.01 0.03 0.04 24 6 -0.02 -0.01 0.01 0.00 0.07 0.09 0.00 0.11 0.07 25 6 -0.01 -0.01 0.01 0.07 0.05 0.14 0.06 0.18 0.05 26 6 -0.01 -0.01 0.00 0.12 0.01 0.16 0.13 0.16 -0.01 27 6 -0.01 -0.01 -0.01 0.11 0.00 0.12 0.14 0.07 -0.04 28 1 -0.02 0.00 -0.03 0.15 -0.03 0.14 0.18 0.06 -0.09 29 1 0.00 -0.01 0.01 0.18 -0.01 0.21 0.18 0.21 -0.02 30 1 -0.01 -0.01 0.02 0.08 0.06 0.17 0.06 0.24 0.08 31 1 -0.01 -0.01 0.02 -0.04 0.09 0.08 -0.05 0.13 0.12 32 1 -0.03 0.01 -0.02 -0.07 0.07 0.01 -0.03 -0.02 0.05 33 1 0.22 0.12 0.28 -0.06 0.01 -0.06 0.06 -0.17 -0.08 34 1 0.06 0.07 0.06 -0.05 0.01 -0.10 0.04 -0.16 0.03 35 1 -0.11 -0.15 -0.16 0.01 0.01 -0.09 0.02 -0.10 0.08 36 6 -0.07 -0.06 -0.07 0.01 -0.04 -0.08 -0.02 -0.07 0.01 37 6 -0.02 -0.01 -0.08 0.02 -0.07 -0.05 -0.02 -0.07 0.01 38 6 0.02 0.01 -0.02 0.05 -0.11 -0.05 -0.05 -0.05 -0.01 39 6 -0.00 0.01 0.03 0.06 -0.11 -0.07 -0.08 -0.04 -0.02 40 6 -0.03 -0.04 0.06 0.04 -0.07 -0.10 -0.08 -0.04 -0.02 41 6 -0.05 -0.09 0.03 0.02 -0.04 -0.10 -0.05 -0.06 -0.00 42 1 -0.08 -0.11 0.04 0.01 -0.02 -0.12 -0.06 -0.06 -0.01 43 1 -0.05 -0.04 0.10 0.05 -0.07 -0.12 -0.10 -0.03 -0.04 44 1 0.00 0.04 0.06 0.07 -0.13 -0.07 -0.10 -0.02 -0.04 45 1 0.05 0.04 -0.03 0.06 -0.13 -0.03 -0.04 -0.05 -0.01 46 1 -0.03 0.00 -0.13 0.02 -0.07 -0.04 -0.00 -0.08 0.02 4 5 6 A A A Frequencies -- 38.6020 40.7718 47.5480 Red. masses -- 5.9655 4.3902 4.9542 Frc consts -- 0.0052 0.0043 0.0066 IR Inten -- 1.7096 1.4991 1.2173 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.05 -0.03 -0.04 -0.05 0.02 0.05 -0.03 2 6 0.04 -0.01 0.03 -0.05 -0.07 -0.07 -0.01 0.07 -0.02 3 6 0.04 -0.01 0.01 -0.05 -0.07 -0.09 -0.02 0.07 -0.01 4 6 0.03 -0.01 -0.01 -0.02 -0.05 -0.07 -0.03 0.06 -0.02 5 6 0.02 -0.00 0.05 -0.10 0.02 -0.09 0.05 -0.03 0.02 6 6 0.00 0.00 0.02 -0.05 0.02 -0.06 0.02 -0.02 -0.03 7 6 0.03 0.05 -0.06 -0.04 0.05 -0.04 -0.00 -0.06 0.00 8 8 0.10 0.29 -0.28 0.02 0.10 -0.08 -0.03 -0.12 0.05 9 8 -0.07 -0.21 0.13 -0.10 0.00 0.04 0.02 -0.04 -0.03 10 6 -0.05 -0.19 0.06 -0.08 0.03 0.07 -0.01 -0.10 0.01 11 1 -0.15 -0.45 0.25 -0.14 -0.02 0.14 0.01 -0.07 -0.02 12 1 0.04 0.12 0.17 -0.03 0.11 0.11 -0.01 -0.20 -0.00 13 1 -0.06 -0.23 -0.30 -0.07 0.02 -0.02 -0.06 -0.09 0.10 14 6 -0.04 -0.01 -0.00 0.01 0.03 0.01 -0.03 -0.05 0.00 15 8 -0.06 -0.01 -0.02 0.04 0.02 0.03 -0.06 -0.10 -0.02 16 8 -0.07 -0.01 -0.03 0.07 0.03 0.08 -0.06 -0.02 0.03 17 6 -0.15 -0.01 -0.10 0.21 0.03 0.22 -0.17 -0.05 0.01 18 1 -0.15 -0.01 -0.09 0.22 0.03 0.22 -0.17 -0.01 0.05 19 1 -0.21 0.04 -0.09 0.32 -0.07 0.21 -0.25 -0.04 0.02 20 1 -0.14 -0.06 -0.16 0.21 0.13 0.33 -0.16 -0.11 -0.06 21 1 0.02 -0.01 -0.03 -0.01 -0.05 -0.10 -0.04 0.06 -0.04 22 6 0.03 0.00 -0.00 -0.02 -0.02 -0.05 -0.03 0.08 -0.02 23 6 0.03 -0.00 0.02 -0.03 -0.03 -0.00 0.00 0.03 0.06 24 6 0.03 0.01 0.02 -0.02 0.00 0.02 -0.00 0.06 0.06 25 6 0.03 0.02 0.01 -0.01 0.04 -0.01 -0.04 0.12 -0.01 26 6 0.03 0.03 -0.01 -0.00 0.05 -0.05 -0.08 0.17 -0.09 27 6 0.03 0.02 -0.01 -0.01 0.02 -0.07 -0.08 0.14 -0.10 28 1 0.03 0.02 -0.03 -0.00 0.03 -0.11 -0.11 0.18 -0.16 29 1 0.03 0.04 -0.01 0.00 0.08 -0.07 -0.12 0.22 -0.16 30 1 0.03 0.03 0.02 -0.01 0.06 0.01 -0.05 0.14 -0.01 31 1 0.03 0.00 0.04 -0.03 -0.01 0.05 0.03 0.02 0.13 32 1 0.03 -0.01 0.03 -0.03 -0.06 0.02 0.03 -0.02 0.12 33 1 0.04 -0.02 0.00 -0.06 -0.10 -0.12 -0.03 0.07 -0.01 34 1 0.05 -0.02 0.05 -0.07 -0.09 -0.07 -0.02 0.09 -0.03 35 1 0.02 -0.00 0.05 -0.02 -0.03 -0.03 0.01 0.06 -0.07 36 6 0.01 0.01 0.04 -0.00 -0.04 -0.02 0.05 0.01 -0.01 37 6 0.02 0.01 0.04 -0.03 0.00 -0.05 0.01 0.02 -0.04 38 6 0.01 0.01 0.03 0.01 0.01 -0.01 0.06 -0.02 -0.00 39 6 0.00 0.01 0.03 0.07 -0.03 0.07 0.16 -0.07 0.05 40 6 -0.00 0.01 0.02 0.09 -0.07 0.10 0.20 -0.08 0.07 41 6 0.01 0.01 0.03 0.06 -0.07 0.06 0.15 -0.04 0.04 42 1 0.00 0.01 0.03 0.08 -0.10 0.09 0.18 -0.04 0.06 43 1 -0.01 0.02 0.02 0.14 -0.10 0.16 0.28 -0.12 0.11 44 1 -0.00 0.01 0.02 0.10 -0.03 0.10 0.20 -0.11 0.08 45 1 0.01 0.01 0.03 -0.01 0.04 -0.03 0.03 -0.02 -0.02 46 1 0.02 0.00 0.04 -0.07 0.03 -0.10 -0.06 0.05 -0.07 7 8 9 A A A Frequencies -- 56.9919 59.2330 74.0345 Red. masses -- 4.1107 5.0949 4.2422 Frc consts -- 0.0079 0.0105 0.0137 IR Inten -- 0.2393 0.2522 0.7716 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.01 -0.03 0.02 -0.04 -0.01 -0.04 -0.04 2 6 0.01 -0.01 -0.02 -0.01 -0.00 -0.06 -0.03 -0.04 -0.03 3 6 -0.05 -0.04 -0.06 0.02 0.00 -0.10 0.01 -0.02 0.03 4 6 -0.09 -0.06 -0.10 0.03 0.02 -0.09 0.06 -0.01 0.10 5 6 0.06 0.03 -0.03 -0.01 0.03 -0.07 -0.02 0.02 -0.09 6 6 0.05 0.03 -0.02 -0.01 0.02 -0.07 0.01 0.02 -0.05 7 6 0.04 0.00 0.01 -0.04 -0.02 -0.02 0.01 0.01 -0.02 8 8 0.04 -0.02 0.03 -0.06 -0.09 0.03 0.02 -0.01 0.01 9 8 0.02 -0.00 0.03 -0.03 -0.01 -0.04 -0.02 0.01 0.00 10 6 -0.00 -0.05 0.09 -0.07 -0.09 0.03 -0.03 -0.02 0.07 11 1 -0.01 -0.05 0.10 -0.05 -0.06 -0.00 -0.05 -0.01 0.08 12 1 0.04 -0.09 0.10 -0.04 -0.20 0.02 0.01 -0.05 0.08 13 1 -0.04 -0.04 0.11 -0.14 -0.07 0.11 -0.06 -0.01 0.09 14 6 0.04 0.01 0.00 -0.05 -0.01 -0.00 0.04 0.01 0.00 15 8 0.06 -0.03 0.03 -0.05 -0.10 0.01 0.23 -0.02 0.17 16 8 -0.01 0.04 0.01 -0.10 0.05 0.06 -0.16 0.04 -0.13 17 6 -0.02 0.02 0.07 -0.16 0.00 0.16 -0.09 0.02 0.01 18 1 -0.08 0.05 0.05 -0.19 0.07 0.21 -0.36 0.05 -0.23 19 1 0.05 -0.00 0.06 -0.16 -0.07 0.17 0.32 0.05 -0.07 20 1 -0.04 -0.01 0.15 -0.17 -0.03 0.18 -0.17 -0.07 0.42 21 1 -0.14 -0.06 -0.17 0.03 0.02 -0.10 0.11 -0.01 0.17 22 6 -0.06 -0.04 -0.04 0.06 -0.00 -0.06 0.03 -0.00 0.05 23 6 -0.02 -0.11 0.10 0.05 0.01 -0.09 -0.00 0.03 -0.02 24 6 0.01 -0.09 0.17 0.09 -0.04 -0.04 -0.05 0.06 -0.10 25 6 -0.00 -0.01 0.10 0.15 -0.11 0.04 -0.08 0.05 -0.11 26 6 -0.05 0.06 -0.05 0.15 -0.12 0.07 -0.05 0.01 -0.04 27 6 -0.08 0.04 -0.12 0.11 -0.06 0.01 0.00 -0.02 0.05 28 1 -0.12 0.10 -0.24 0.11 -0.07 0.04 0.02 -0.04 0.10 29 1 -0.06 0.13 -0.12 0.19 -0.17 0.13 -0.07 0.01 -0.04 30 1 0.02 -0.00 0.15 0.18 -0.15 0.09 -0.12 0.08 -0.18 31 1 0.05 -0.15 0.29 0.09 -0.03 -0.07 -0.07 0.09 -0.16 32 1 -0.01 -0.17 0.16 0.02 0.06 -0.15 0.02 0.04 -0.02 33 1 -0.09 -0.05 -0.09 0.02 -0.02 -0.12 0.02 -0.01 0.05 34 1 0.02 0.01 -0.02 -0.02 -0.04 -0.06 -0.06 -0.05 -0.06 35 1 0.05 0.02 0.01 -0.04 0.01 -0.02 -0.00 -0.04 -0.03 36 6 0.03 0.03 -0.02 -0.02 0.06 -0.01 0.01 -0.03 -0.01 37 6 0.11 -0.02 0.05 0.02 0.10 -0.02 0.06 -0.03 0.02 38 6 0.08 -0.01 0.02 0.04 0.13 0.03 0.08 -0.02 0.04 39 6 -0.03 0.05 -0.06 0.03 0.12 0.08 0.04 -0.00 0.04 40 6 -0.11 0.10 -0.13 -0.01 0.09 0.09 -0.02 0.00 0.01 41 6 -0.08 0.09 -0.11 -0.03 0.06 0.04 -0.03 -0.01 -0.01 42 1 -0.15 0.13 -0.16 -0.06 0.03 0.05 -0.08 -0.01 -0.03 43 1 -0.20 0.15 -0.20 -0.02 0.09 0.13 -0.05 0.02 0.01 44 1 -0.05 0.06 -0.08 0.05 0.15 0.11 0.05 0.00 0.06 45 1 0.14 -0.05 0.07 0.07 0.16 0.02 0.12 -0.03 0.06 46 1 0.17 -0.06 0.10 0.03 0.10 -0.05 0.10 -0.05 0.03 10 11 12 A A A Frequencies -- 82.8742 88.1554 104.4979 Red. masses -- 4.8134 4.3499 4.4678 Frc consts -- 0.0195 0.0199 0.0287 IR Inten -- 1.4415 1.9017 1.6799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.02 -0.03 0.03 0.01 -0.01 -0.06 -0.07 2 6 -0.02 0.01 0.02 0.01 0.04 0.02 -0.03 -0.01 -0.03 3 6 0.06 0.05 0.01 0.02 0.04 -0.03 0.04 0.03 0.09 4 6 0.07 0.07 0.01 -0.01 0.05 -0.08 0.10 0.03 0.19 5 6 -0.06 0.03 0.01 -0.04 -0.01 0.07 -0.04 -0.02 -0.09 6 6 -0.06 0.02 0.03 -0.05 0.00 0.04 0.00 -0.02 -0.05 7 6 -0.07 0.01 0.00 -0.05 0.00 0.02 0.01 -0.01 -0.03 8 8 -0.11 -0.00 -0.00 -0.07 0.00 0.01 0.04 -0.01 -0.02 9 8 -0.04 -0.00 -0.03 -0.03 -0.01 0.00 -0.02 0.01 -0.00 10 6 -0.05 -0.01 -0.08 -0.03 -0.00 -0.04 -0.00 0.04 0.02 11 1 -0.01 -0.01 -0.11 -0.01 -0.01 -0.05 -0.04 0.05 0.04 12 1 -0.09 -0.03 -0.11 -0.06 -0.00 -0.05 0.02 0.07 0.04 13 1 -0.05 -0.01 -0.07 -0.03 -0.00 -0.03 0.03 0.04 -0.00 14 6 -0.04 0.05 -0.01 0.03 0.01 0.07 -0.06 -0.02 -0.09 15 8 -0.07 0.07 -0.04 0.15 0.07 0.17 -0.08 -0.05 -0.10 16 8 0.01 0.03 0.00 -0.07 -0.03 -0.07 -0.05 -0.01 -0.05 17 6 0.06 0.05 0.00 0.01 0.00 -0.09 0.03 -0.02 0.07 18 1 0.10 0.02 0.02 -0.18 -0.04 -0.33 -0.02 -0.00 0.03 19 1 0.04 0.03 0.01 0.30 0.12 -0.15 0.18 -0.08 0.05 20 1 0.07 0.09 -0.01 -0.05 -0.06 0.19 0.01 0.01 0.22 21 1 0.09 0.07 0.03 -0.02 0.05 -0.10 0.16 0.04 0.30 22 6 0.07 0.05 -0.02 0.01 0.04 -0.06 0.07 0.02 0.12 23 6 0.14 0.01 -0.01 0.08 -0.02 0.02 0.16 -0.04 0.15 24 6 0.14 -0.04 -0.03 0.14 -0.08 0.10 0.14 -0.08 0.09 25 6 0.07 -0.04 -0.08 0.13 -0.08 0.10 0.01 -0.04 -0.01 26 6 -0.01 0.01 -0.10 0.06 -0.01 0.00 -0.09 0.03 -0.05 27 6 -0.01 0.05 -0.07 -0.01 0.05 -0.08 -0.06 0.05 0.02 28 1 -0.06 0.09 -0.09 -0.07 0.11 -0.15 -0.14 0.10 -0.00 29 1 -0.07 0.02 -0.14 0.05 -0.00 -0.01 -0.20 0.06 -0.14 30 1 0.07 -0.07 -0.09 0.19 -0.13 0.17 -0.01 -0.07 -0.07 31 1 0.21 -0.08 -0.01 0.20 -0.13 0.17 0.23 -0.13 0.12 32 1 0.19 0.01 0.02 0.09 -0.02 0.03 0.25 -0.06 0.22 33 1 0.10 0.03 0.03 0.04 0.02 -0.03 0.05 0.07 0.13 34 1 -0.01 -0.02 0.04 0.03 0.04 0.04 -0.07 -0.00 -0.07 35 1 -0.08 0.00 0.03 -0.03 0.03 0.01 -0.02 -0.06 -0.09 36 6 -0.06 -0.01 0.03 -0.04 0.00 -0.01 0.02 -0.04 -0.03 37 6 0.05 -0.10 0.13 -0.13 0.02 -0.05 0.00 0.02 -0.07 38 6 0.13 -0.17 0.18 -0.14 -0.00 -0.08 -0.04 0.10 -0.08 39 6 0.08 -0.14 0.11 -0.06 -0.04 -0.06 -0.08 0.10 -0.04 40 6 -0.06 -0.03 -0.01 0.05 -0.06 -0.01 -0.05 0.03 0.02 41 6 -0.13 0.03 -0.05 0.05 -0.04 0.02 0.00 -0.05 0.03 42 1 -0.22 0.10 -0.14 0.13 -0.05 0.06 0.01 -0.10 0.07 43 1 -0.11 -0.00 -0.08 0.12 -0.10 0.02 -0.07 0.03 0.06 44 1 0.14 -0.19 0.15 -0.07 -0.06 -0.08 -0.13 0.16 -0.05 45 1 0.23 -0.25 0.27 -0.22 0.01 -0.12 -0.06 0.15 -0.12 46 1 0.08 -0.12 0.18 -0.18 0.04 -0.07 0.02 0.02 -0.11 13 14 15 A A A Frequencies -- 114.3941 120.5827 138.9978 Red. masses -- 3.6623 1.8310 1.3624 Frc consts -- 0.0282 0.0157 0.0155 IR Inten -- 0.7086 0.7330 0.9513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.10 0.01 0.02 0.00 0.00 -0.01 -0.01 2 6 -0.03 0.03 -0.06 0.02 0.03 0.01 0.01 0.01 -0.00 3 6 -0.01 0.06 -0.01 0.00 0.03 0.00 0.01 0.01 0.01 4 6 -0.02 0.05 -0.01 -0.03 0.01 -0.03 0.00 0.00 0.00 5 6 -0.05 -0.10 0.03 0.01 -0.03 0.05 -0.03 -0.03 0.04 6 6 -0.03 -0.07 -0.01 0.01 -0.03 0.03 -0.00 -0.00 -0.00 7 6 -0.01 -0.03 0.01 0.01 -0.02 0.03 0.01 0.03 -0.03 8 8 0.07 0.01 -0.00 0.02 -0.00 0.01 0.03 0.05 -0.05 9 8 -0.08 0.01 0.07 0.01 -0.03 0.03 0.01 0.04 -0.02 10 6 0.01 0.20 0.06 0.04 0.03 -0.01 -0.03 -0.03 0.05 11 1 -0.11 0.15 0.17 0.01 -0.02 0.03 0.14 0.34 -0.26 12 1 0.06 0.42 0.13 0.04 0.15 0.01 -0.20 -0.54 -0.14 13 1 0.16 0.16 -0.11 0.09 0.02 -0.12 -0.06 0.03 0.62 14 6 0.02 -0.09 0.06 -0.06 -0.03 -0.03 -0.03 -0.02 0.03 15 8 0.05 -0.05 0.08 -0.09 -0.01 -0.06 -0.03 0.01 0.02 16 8 0.04 -0.12 0.03 -0.06 -0.05 -0.06 -0.00 -0.05 0.00 17 6 -0.02 -0.10 -0.11 0.08 -0.04 0.04 0.03 -0.03 -0.03 18 1 0.14 -0.13 0.00 -0.23 -0.05 -0.30 0.02 -0.06 -0.08 19 1 -0.27 -0.07 -0.07 0.60 0.06 -0.06 0.08 0.01 -0.04 20 1 0.03 -0.07 -0.37 -0.02 -0.11 0.57 0.03 -0.02 0.01 21 1 -0.01 0.05 0.00 -0.04 0.01 -0.04 -0.00 0.00 0.00 22 6 -0.02 0.04 -0.03 -0.03 0.01 -0.03 -0.00 -0.00 -0.00 23 6 0.00 0.03 -0.02 -0.04 0.02 -0.03 -0.00 0.00 -0.00 24 6 0.03 -0.01 0.00 -0.03 0.02 -0.01 -0.00 0.00 0.00 25 6 0.03 -0.03 0.02 0.01 0.00 0.02 0.00 0.00 0.00 26 6 -0.00 -0.01 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 27 6 -0.03 0.03 -0.02 -0.00 0.00 -0.01 -0.00 0.00 -0.00 28 1 -0.05 0.04 -0.03 0.01 -0.00 -0.01 0.00 0.00 -0.00 29 1 -0.01 -0.02 0.01 0.04 -0.02 0.04 0.00 0.00 0.00 30 1 0.05 -0.06 0.04 0.02 -0.01 0.05 0.00 0.00 0.01 31 1 0.05 -0.02 0.01 -0.04 0.02 -0.01 -0.00 0.00 0.00 32 1 0.00 0.04 -0.03 -0.06 0.03 -0.05 -0.01 -0.00 -0.00 33 1 0.01 0.07 0.02 0.01 0.03 0.02 0.02 0.01 0.02 34 1 -0.04 0.05 -0.07 0.04 0.05 0.02 0.02 0.01 0.00 35 1 -0.06 -0.03 -0.12 0.00 0.02 -0.00 0.00 -0.01 -0.01 36 6 -0.04 0.00 -0.08 -0.00 0.02 -0.01 -0.00 -0.00 -0.01 37 6 0.04 0.02 -0.06 0.01 0.01 0.00 0.01 0.00 -0.01 38 6 0.10 0.04 0.02 0.03 0.00 0.02 0.02 0.01 0.00 39 6 0.07 0.05 0.08 0.03 0.00 0.02 0.01 0.01 0.01 40 6 -0.03 0.04 0.04 0.01 0.02 0.00 -0.01 0.01 0.01 41 6 -0.08 0.01 -0.04 -0.01 0.03 -0.01 -0.01 0.00 -0.00 42 1 -0.16 0.00 -0.06 -0.03 0.03 -0.03 -0.02 -0.00 -0.01 43 1 -0.06 0.05 0.08 0.00 0.02 -0.00 -0.01 0.01 0.01 44 1 0.13 0.06 0.14 0.05 -0.01 0.03 0.02 0.01 0.02 45 1 0.18 0.06 0.04 0.05 -0.00 0.03 0.03 0.01 0.00 46 1 0.06 0.01 -0.09 0.01 0.01 0.01 0.01 0.00 -0.01 16 17 18 A A A Frequencies -- 151.6134 157.6888 163.5826 Red. masses -- 2.0778 4.9305 2.7748 Frc consts -- 0.0281 0.0722 0.0437 IR Inten -- 1.0399 2.5375 2.3230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.05 0.00 0.07 -0.01 -0.01 0.02 2 6 -0.03 -0.02 -0.02 -0.09 0.01 0.07 -0.01 0.00 0.03 3 6 -0.01 -0.01 -0.01 -0.03 0.04 0.04 0.00 0.01 0.02 4 6 0.01 -0.00 0.01 -0.05 0.11 -0.05 -0.01 0.03 -0.01 5 6 0.01 0.01 -0.02 0.15 0.01 -0.11 -0.01 -0.03 0.02 6 6 -0.01 0.00 -0.02 0.04 -0.04 -0.05 0.02 0.01 -0.04 7 6 -0.01 -0.00 -0.01 0.05 -0.03 -0.03 0.05 0.07 -0.09 8 8 -0.00 0.00 -0.01 0.12 0.01 -0.05 0.03 -0.01 -0.01 9 8 -0.02 0.01 -0.01 -0.02 -0.03 0.04 0.08 0.18 -0.16 10 6 -0.02 0.02 0.01 0.05 0.10 0.09 -0.05 -0.08 0.13 11 1 -0.02 0.05 0.00 0.07 0.35 -0.05 -0.25 -0.40 0.44 12 1 -0.02 0.01 0.01 -0.04 -0.07 0.01 0.35 0.06 0.36 13 1 -0.00 0.02 0.03 0.18 0.11 0.36 -0.32 -0.08 -0.18 14 6 0.07 0.01 0.03 0.10 -0.02 -0.12 -0.02 -0.03 0.02 15 8 -0.01 0.00 -0.04 0.09 -0.11 -0.11 -0.03 -0.01 0.01 16 8 0.17 0.03 0.14 0.02 0.06 -0.06 0.01 -0.06 0.01 17 6 -0.10 0.01 -0.05 -0.04 -0.01 0.08 0.04 -0.04 -0.03 18 1 -0.52 0.05 -0.43 -0.04 0.09 0.20 0.03 -0.07 -0.08 19 1 0.21 0.35 -0.14 -0.09 -0.14 0.11 0.07 0.01 -0.05 20 1 -0.21 -0.39 0.26 -0.04 -0.02 0.05 0.03 -0.03 -0.01 21 1 0.01 -0.00 0.01 -0.01 0.10 -0.09 -0.00 0.03 -0.03 22 6 0.01 -0.00 0.02 -0.06 0.12 -0.07 -0.01 0.03 -0.02 23 6 0.02 -0.00 0.01 -0.02 0.11 -0.09 -0.00 0.03 -0.03 24 6 0.01 -0.00 -0.00 0.04 0.01 -0.04 0.01 0.01 -0.01 25 6 -0.00 0.00 -0.01 0.06 -0.06 0.04 0.02 -0.02 0.01 26 6 -0.01 0.00 -0.00 -0.00 -0.03 0.03 0.00 -0.01 0.01 27 6 0.01 -0.00 0.01 -0.07 0.08 -0.03 -0.02 0.02 -0.01 28 1 0.00 -0.00 0.02 -0.11 0.10 -0.03 -0.03 0.03 -0.01 29 1 -0.02 0.00 -0.01 -0.00 -0.08 0.08 0.00 -0.02 0.02 30 1 -0.01 0.01 -0.03 0.12 -0.15 0.10 0.03 -0.04 0.03 31 1 0.01 -0.00 -0.01 0.08 -0.00 -0.04 0.02 0.00 -0.01 32 1 0.02 -0.00 0.02 -0.02 0.16 -0.13 -0.00 0.05 -0.04 33 1 -0.02 -0.02 -0.03 0.02 -0.01 0.05 0.03 0.00 0.04 34 1 -0.04 -0.03 -0.03 -0.12 -0.01 0.05 -0.02 -0.00 0.02 35 1 -0.01 -0.01 -0.01 -0.07 -0.01 0.02 -0.01 -0.01 0.01 36 6 -0.01 -0.01 -0.00 -0.03 -0.03 0.09 -0.00 -0.02 0.03 37 6 -0.01 -0.01 -0.00 -0.06 -0.05 0.09 -0.01 -0.02 0.03 38 6 -0.01 -0.00 -0.00 -0.10 -0.08 0.05 -0.02 -0.02 0.02 39 6 -0.01 -0.00 0.00 -0.09 -0.07 0.01 -0.03 -0.01 0.01 40 6 -0.01 -0.01 0.00 -0.04 -0.06 0.02 -0.02 -0.01 0.01 41 6 -0.01 -0.01 0.00 -0.01 -0.04 0.06 -0.01 -0.01 0.02 42 1 -0.01 -0.01 0.00 0.01 -0.02 0.06 -0.01 -0.01 0.02 43 1 -0.01 -0.01 0.01 -0.02 -0.06 -0.01 -0.03 -0.01 -0.00 44 1 -0.01 -0.00 0.00 -0.12 -0.08 -0.02 -0.04 -0.01 -0.00 45 1 -0.01 -0.00 -0.00 -0.13 -0.10 0.05 -0.03 -0.02 0.02 46 1 -0.01 -0.01 -0.01 -0.06 -0.05 0.12 -0.01 -0.02 0.04 19 20 21 A A A Frequencies -- 207.9285 216.9243 242.7409 Red. masses -- 4.3018 4.5174 4.4055 Frc consts -- 0.1096 0.1252 0.1529 IR Inten -- 2.1336 1.0139 1.2644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.09 -0.09 0.01 0.06 -0.02 0.04 2 6 0.19 0.08 0.06 0.07 -0.02 0.06 -0.02 -0.12 -0.04 3 6 0.19 0.08 0.12 0.12 0.03 0.17 -0.03 -0.13 0.01 4 6 0.04 -0.07 0.05 0.03 0.00 0.05 0.07 -0.04 0.11 5 6 0.07 0.01 -0.03 -0.07 0.01 -0.04 -0.08 -0.01 -0.05 6 6 -0.03 -0.03 -0.01 -0.06 -0.01 -0.01 -0.02 -0.05 0.05 7 6 -0.03 -0.01 -0.04 -0.06 0.00 0.00 0.06 0.04 0.09 8 8 -0.02 -0.01 -0.04 -0.07 -0.01 0.01 0.08 0.06 0.07 9 8 -0.04 0.04 -0.05 -0.07 0.00 -0.00 0.12 0.03 0.04 10 6 -0.05 0.04 0.05 -0.07 -0.01 -0.06 0.06 -0.12 -0.07 11 1 -0.11 0.05 0.09 -0.04 -0.03 -0.07 0.16 -0.23 -0.09 12 1 0.03 0.02 0.09 -0.11 0.01 -0.07 0.02 -0.14 -0.09 13 1 -0.06 0.04 0.07 -0.08 -0.01 -0.08 -0.06 -0.11 -0.12 14 6 0.06 0.00 -0.06 -0.01 0.02 -0.00 0.00 0.02 -0.02 15 8 0.06 -0.03 -0.06 0.00 0.04 0.01 0.01 0.03 -0.01 16 8 0.03 0.04 -0.03 0.02 0.03 0.03 0.02 0.02 0.01 17 6 -0.04 -0.00 0.05 -0.03 0.02 0.00 -0.03 0.01 0.02 18 1 -0.07 0.06 0.10 -0.04 0.04 -0.00 -0.05 0.03 0.03 19 1 -0.06 -0.06 0.06 -0.04 0.05 0.00 -0.05 0.00 0.02 20 1 -0.05 -0.04 0.05 -0.03 -0.02 -0.01 -0.03 -0.03 0.00 21 1 -0.01 -0.06 0.14 0.10 0.01 0.13 0.26 -0.03 0.21 22 6 -0.00 -0.12 -0.03 -0.09 0.04 -0.11 -0.05 0.08 -0.01 23 6 -0.06 -0.10 0.02 -0.12 0.06 -0.12 -0.05 0.10 -0.07 24 6 -0.07 -0.02 0.06 -0.05 0.02 -0.00 0.01 0.00 -0.01 25 6 -0.02 0.04 0.04 0.05 -0.05 0.11 0.04 -0.08 0.08 26 6 0.04 0.02 -0.01 0.01 0.00 0.02 -0.05 -0.01 0.01 27 6 0.04 -0.06 -0.05 -0.08 0.05 -0.11 -0.11 0.09 -0.04 28 1 0.08 -0.07 -0.10 -0.09 0.07 -0.16 -0.16 0.12 -0.05 29 1 0.08 0.07 -0.03 0.07 -0.02 0.07 -0.07 -0.04 0.03 30 1 -0.02 0.09 0.07 0.14 -0.12 0.25 0.13 -0.19 0.18 31 1 -0.12 -0.01 0.11 -0.06 0.01 0.03 0.05 -0.02 -0.01 32 1 -0.10 -0.16 0.05 -0.16 0.07 -0.15 -0.05 0.15 -0.10 33 1 0.27 0.20 0.29 0.25 0.10 0.32 -0.06 -0.14 -0.01 34 1 0.30 0.14 0.16 0.09 0.05 0.05 -0.07 -0.13 -0.08 35 1 -0.05 -0.02 0.06 0.11 -0.06 -0.03 0.05 -0.05 0.10 36 6 -0.12 0.05 -0.07 0.12 -0.13 0.01 -0.07 0.03 -0.07 37 6 -0.14 0.06 -0.07 0.17 -0.08 -0.01 -0.11 0.06 -0.11 38 6 -0.04 -0.00 -0.00 0.10 0.03 -0.03 -0.01 0.02 -0.04 39 6 0.07 -0.06 0.07 -0.03 0.09 -0.05 0.11 -0.05 0.07 40 6 0.01 -0.02 0.02 -0.03 0.01 0.01 0.01 -0.00 -0.00 41 6 -0.10 0.04 -0.06 0.07 -0.11 0.04 -0.11 0.05 -0.10 42 1 -0.12 0.06 -0.08 0.06 -0.16 0.07 -0.16 0.07 -0.13 43 1 0.06 -0.05 0.06 -0.11 0.04 0.02 0.04 -0.02 0.03 44 1 0.19 -0.13 0.16 -0.13 0.19 -0.09 0.25 -0.11 0.17 45 1 -0.02 -0.02 0.01 0.12 0.08 -0.05 0.00 0.02 -0.03 46 1 -0.17 0.08 -0.10 0.24 -0.11 -0.03 -0.15 0.09 -0.15 22 23 24 A A A Frequencies -- 273.1591 301.6919 314.9129 Red. masses -- 4.2057 5.0209 4.3383 Frc consts -- 0.1849 0.2693 0.2535 IR Inten -- 15.3740 12.1438 14.7665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.04 -0.06 0.06 -0.07 -0.05 0.01 -0.05 2 6 -0.08 -0.08 -0.07 -0.06 0.12 -0.06 -0.09 -0.01 -0.06 3 6 0.06 -0.00 0.06 0.04 0.17 -0.01 -0.01 0.03 -0.01 4 6 0.09 -0.04 0.12 -0.03 0.06 -0.01 0.02 0.00 0.04 5 6 -0.10 0.02 -0.09 -0.14 -0.01 -0.16 -0.08 -0.08 0.09 6 6 0.09 0.09 -0.10 -0.03 -0.03 -0.04 -0.01 -0.04 0.07 7 6 0.03 -0.04 -0.06 0.04 0.09 0.11 0.01 -0.03 0.00 8 8 0.01 -0.07 -0.03 0.16 0.09 0.15 -0.02 0.00 -0.03 9 8 -0.01 -0.08 0.00 0.06 0.09 0.11 0.03 0.00 -0.03 10 6 0.05 0.05 0.04 -0.03 -0.12 -0.16 0.04 0.01 0.04 11 1 -0.01 0.13 0.04 0.19 -0.30 -0.22 -0.01 0.03 0.06 12 1 0.05 0.08 0.04 -0.18 -0.13 -0.23 0.09 -0.01 0.07 13 1 0.17 0.04 0.07 -0.21 -0.11 -0.25 0.04 0.01 0.06 14 6 -0.07 -0.01 0.05 -0.01 -0.04 -0.05 0.03 0.02 -0.03 15 8 -0.05 -0.03 0.06 0.04 -0.09 -0.00 0.05 0.29 -0.06 16 8 -0.02 -0.03 0.06 0.05 -0.03 0.00 0.07 -0.05 -0.09 17 6 0.05 0.03 -0.07 -0.00 -0.05 -0.02 -0.13 -0.19 0.16 18 1 0.09 -0.06 -0.15 -0.03 -0.03 -0.02 -0.23 0.03 0.34 19 1 0.06 0.14 -0.08 -0.01 -0.03 -0.02 -0.21 -0.42 0.20 20 1 0.06 0.07 -0.09 -0.01 -0.10 -0.02 -0.15 -0.34 0.17 21 1 0.19 -0.02 0.31 -0.11 0.07 0.10 0.05 0.02 0.15 22 6 -0.01 -0.05 -0.05 0.00 -0.08 -0.05 0.00 -0.04 -0.02 23 6 -0.07 -0.02 -0.06 -0.01 -0.09 0.00 -0.02 -0.03 -0.02 24 6 -0.04 -0.00 0.02 -0.03 -0.01 0.02 -0.01 -0.01 0.01 25 6 0.03 -0.01 0.06 -0.01 0.05 -0.01 0.01 0.01 0.01 26 6 0.02 0.02 -0.02 0.06 0.01 -0.01 0.02 0.01 -0.02 27 6 -0.01 -0.01 -0.09 0.06 -0.06 -0.04 0.02 -0.02 -0.03 28 1 0.00 -0.00 -0.13 0.10 -0.08 -0.07 0.03 -0.02 -0.06 29 1 0.05 0.05 -0.03 0.10 0.05 -0.02 0.04 0.03 -0.02 30 1 0.07 -0.03 0.14 -0.03 0.11 -0.03 0.02 0.02 0.02 31 1 -0.06 -0.00 0.05 -0.07 -0.00 0.06 -0.03 0.00 0.02 32 1 -0.11 -0.04 -0.06 -0.04 -0.14 0.03 -0.03 -0.04 -0.02 33 1 0.16 0.06 0.18 0.07 0.21 0.06 0.02 0.04 0.02 34 1 -0.17 -0.17 -0.14 -0.07 0.10 -0.07 -0.16 -0.06 -0.11 35 1 -0.11 -0.04 0.02 -0.10 0.05 -0.14 -0.08 -0.01 -0.07 36 6 0.01 0.14 0.09 -0.01 0.00 0.02 0.01 0.04 0.02 37 6 -0.04 0.08 0.12 0.00 -0.04 0.07 0.02 0.01 0.05 38 6 -0.06 -0.03 0.05 -0.03 -0.03 0.05 0.01 -0.01 0.02 39 6 -0.01 -0.04 -0.05 -0.08 -0.00 0.01 -0.02 0.01 -0.03 40 6 0.07 0.03 -0.06 -0.02 -0.01 0.04 0.02 0.02 -0.02 41 6 0.08 0.14 0.02 0.01 -0.02 0.06 0.05 0.03 0.02 42 1 0.14 0.20 0.00 0.02 -0.03 0.08 0.08 0.04 0.02 43 1 0.14 0.03 -0.14 -0.01 -0.01 0.02 0.03 0.02 -0.05 44 1 -0.03 -0.10 -0.11 -0.14 0.02 -0.03 -0.05 0.01 -0.07 45 1 -0.12 -0.11 0.08 -0.02 -0.03 0.05 -0.00 -0.03 0.03 46 1 -0.09 0.08 0.21 0.01 -0.05 0.10 0.01 0.01 0.07 25 26 27 A A A Frequencies -- 338.6522 352.0861 374.6765 Red. masses -- 6.2588 4.2299 7.8102 Frc consts -- 0.4229 0.3089 0.6460 IR Inten -- 12.6593 12.3327 24.3781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 -0.05 0.05 0.13 0.02 0.04 -0.01 0.01 2 6 -0.19 -0.11 -0.08 -0.11 0.10 -0.08 0.03 -0.03 -0.01 3 6 -0.04 -0.03 0.01 -0.07 0.08 -0.08 0.00 -0.03 0.00 4 6 0.06 -0.03 0.12 0.03 0.02 0.14 0.02 -0.03 0.02 5 6 0.34 0.01 0.21 0.08 0.00 0.09 0.21 0.02 0.19 6 6 -0.03 -0.02 0.14 -0.05 -0.04 -0.01 0.11 0.18 -0.32 7 6 -0.09 0.07 0.08 0.04 -0.05 -0.01 0.04 0.03 -0.13 8 8 -0.09 0.12 0.03 0.03 -0.03 -0.03 0.29 -0.13 0.10 9 8 -0.06 0.14 0.02 0.08 -0.06 -0.03 -0.17 0.01 0.06 10 6 -0.15 0.01 -0.05 0.12 -0.01 0.06 -0.21 -0.00 -0.16 11 1 -0.05 -0.09 -0.07 0.04 0.05 0.09 -0.06 -0.08 -0.23 12 1 -0.17 -0.02 -0.07 0.19 -0.01 0.09 -0.38 0.04 -0.24 13 1 -0.27 0.02 -0.09 0.17 -0.01 0.10 -0.22 -0.01 -0.24 14 6 0.11 -0.03 0.01 -0.01 0.04 0.05 0.00 0.01 0.10 15 8 0.01 -0.17 -0.06 -0.04 0.05 0.02 -0.06 0.20 0.02 16 8 -0.02 -0.02 -0.05 -0.05 0.07 0.04 -0.03 -0.04 -0.01 17 6 0.03 -0.02 -0.02 0.01 0.13 -0.02 -0.02 -0.05 0.04 18 1 0.05 -0.02 -0.00 0.06 0.06 -0.06 -0.01 -0.04 0.07 19 1 0.06 -0.06 -0.02 0.03 0.18 -0.02 -0.03 -0.11 0.04 20 1 0.04 0.03 0.00 0.02 0.19 -0.02 -0.02 -0.03 0.05 21 1 0.19 -0.01 0.35 0.11 0.06 0.44 0.05 -0.03 0.03 22 6 0.01 -0.05 -0.02 0.01 -0.09 -0.04 0.01 0.00 0.02 23 6 -0.03 -0.03 -0.05 -0.04 -0.07 -0.06 -0.00 0.02 -0.01 24 6 -0.01 -0.01 -0.00 -0.03 -0.01 -0.00 0.01 0.00 -0.00 25 6 0.04 0.01 0.02 0.05 0.02 0.03 0.01 -0.01 0.01 26 6 0.03 0.03 -0.04 0.05 0.03 -0.04 -0.01 0.01 -0.01 27 6 0.02 -0.02 -0.06 0.03 -0.03 -0.09 -0.01 0.01 0.01 28 1 0.05 -0.02 -0.10 0.07 -0.03 -0.16 -0.01 0.01 0.01 29 1 0.04 0.06 -0.06 0.08 0.08 -0.06 -0.03 0.01 -0.02 30 1 0.07 0.01 0.07 0.07 0.03 0.09 0.02 -0.03 0.02 31 1 -0.04 -0.00 0.03 -0.09 0.01 0.04 0.01 -0.00 -0.01 32 1 -0.06 -0.03 -0.07 -0.09 -0.09 -0.07 -0.01 0.04 -0.02 33 1 0.04 -0.02 0.08 -0.13 0.10 -0.11 0.01 -0.02 0.02 34 1 -0.31 -0.19 -0.18 -0.15 0.06 -0.12 0.03 -0.02 -0.01 35 1 -0.07 -0.00 -0.02 0.03 0.14 -0.11 0.08 0.00 0.04 36 6 0.00 0.04 0.01 -0.01 -0.10 -0.06 0.00 -0.03 0.00 37 6 0.04 0.04 0.02 0.00 -0.10 -0.06 -0.04 -0.02 -0.02 38 6 0.03 0.01 -0.01 -0.01 -0.00 -0.01 -0.05 -0.01 -0.01 39 6 0.02 0.02 -0.06 -0.06 0.01 0.07 -0.01 -0.04 0.06 40 6 0.05 0.01 -0.04 -0.07 -0.04 0.09 -0.04 -0.02 0.03 41 6 0.06 0.03 -0.01 -0.07 -0.11 0.01 -0.07 -0.01 -0.01 42 1 0.10 0.05 -0.01 -0.14 -0.17 0.03 -0.12 -0.02 -0.02 43 1 0.06 0.01 -0.05 -0.10 -0.04 0.14 -0.04 -0.02 0.03 44 1 -0.00 0.02 -0.09 -0.06 0.06 0.09 0.03 -0.05 0.10 45 1 0.02 -0.02 0.01 0.04 0.07 -0.04 -0.06 0.02 -0.03 46 1 0.05 0.03 0.03 0.04 -0.11 -0.09 -0.05 -0.01 -0.03 28 29 30 A A A Frequencies -- 398.6573 411.5714 418.0845 Red. masses -- 4.4963 2.9641 3.0558 Frc consts -- 0.4210 0.2958 0.3147 IR Inten -- 1.0048 4.1648 0.1281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.11 0.01 -0.00 0.00 0.01 -0.00 -0.03 2 6 0.24 0.08 -0.13 0.00 -0.00 0.00 0.01 -0.00 -0.02 3 6 0.04 -0.04 -0.22 0.01 0.01 0.00 0.01 0.00 -0.01 4 6 0.12 -0.09 0.04 0.00 0.01 -0.02 0.00 -0.01 -0.00 5 6 0.04 0.01 0.01 -0.01 -0.00 -0.01 0.00 0.01 0.00 6 6 0.03 0.03 0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 7 6 -0.01 0.03 0.02 -0.00 0.00 0.00 -0.00 0.01 0.01 8 8 -0.06 0.03 0.00 -0.01 0.00 -0.00 -0.03 0.01 -0.00 9 8 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 11 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.00 0.01 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 13 1 -0.00 0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 15 8 0.01 -0.03 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 8 0.02 -0.03 -0.02 0.00 -0.00 0.00 0.01 -0.01 -0.00 17 6 0.00 -0.05 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 18 1 -0.01 -0.02 0.02 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 19 1 -0.00 -0.07 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 20 1 -0.00 -0.06 0.01 -0.00 -0.01 0.00 -0.00 -0.02 0.00 21 1 0.15 -0.09 0.09 0.02 0.01 -0.02 -0.02 -0.01 -0.02 22 6 0.06 0.01 0.09 -0.01 0.01 -0.02 0.01 -0.00 0.02 23 6 -0.06 0.10 -0.01 -0.10 0.10 -0.13 0.05 -0.04 0.07 24 6 -0.04 0.04 -0.01 0.09 -0.09 0.14 -0.04 0.05 -0.07 25 6 -0.01 -0.09 0.11 -0.01 0.00 -0.00 0.00 -0.01 0.01 26 6 -0.11 0.00 -0.02 -0.10 0.08 -0.13 0.04 -0.04 0.06 27 6 -0.08 0.03 0.01 0.10 -0.09 0.13 -0.06 0.05 -0.06 28 1 -0.17 0.08 0.02 0.23 -0.22 0.32 -0.13 0.12 -0.16 29 1 -0.16 0.04 -0.08 -0.19 0.18 -0.25 0.08 -0.08 0.12 30 1 0.06 -0.18 0.19 -0.02 0.00 -0.00 0.01 -0.02 0.01 31 1 -0.02 0.05 -0.08 0.20 -0.21 0.30 -0.10 0.10 -0.15 32 1 -0.11 0.14 -0.08 -0.22 0.20 -0.28 0.10 -0.08 0.13 33 1 -0.12 0.03 -0.28 0.04 0.01 0.02 -0.00 0.01 -0.01 34 1 0.41 0.13 0.03 0.00 -0.00 0.00 0.01 0.00 -0.03 35 1 -0.01 0.05 -0.01 0.01 0.00 0.00 0.01 0.00 -0.02 36 6 -0.06 0.06 -0.06 0.00 -0.00 0.00 0.01 0.01 -0.00 37 6 -0.00 -0.05 0.06 0.07 -0.04 0.05 0.15 -0.09 0.12 38 6 0.01 -0.07 0.08 -0.06 0.04 -0.05 -0.14 0.07 -0.10 39 6 -0.14 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.00 0.00 40 6 -0.01 -0.01 0.06 0.07 -0.04 0.05 0.14 -0.07 0.11 41 6 0.04 -0.02 0.10 -0.06 0.03 -0.05 -0.14 0.08 -0.10 42 1 0.10 -0.09 0.17 -0.14 0.07 -0.10 -0.30 0.16 -0.22 43 1 0.04 -0.03 0.05 0.14 -0.07 0.11 0.29 -0.15 0.21 44 1 -0.23 0.04 -0.07 -0.01 0.01 -0.00 -0.03 0.01 -0.01 45 1 0.09 -0.09 0.13 -0.14 0.08 -0.11 -0.30 0.16 -0.21 46 1 0.01 -0.06 0.12 0.15 -0.08 0.11 0.29 -0.17 0.24 31 32 33 A A A Frequencies -- 438.3807 466.4652 502.6310 Red. masses -- 6.8753 4.1947 3.4362 Frc consts -- 0.7785 0.5378 0.5115 IR Inten -- 2.9532 5.8227 5.0720 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 -0.08 -0.09 -0.05 0.01 0.03 -0.02 -0.02 2 6 0.02 -0.05 -0.10 0.04 0.09 0.15 -0.06 0.00 -0.02 3 6 0.12 0.01 -0.03 -0.17 -0.04 0.03 0.10 0.10 -0.04 4 6 0.05 0.00 -0.09 -0.11 -0.06 0.10 0.05 0.05 -0.09 5 6 -0.03 -0.13 0.09 -0.07 -0.02 -0.04 -0.02 -0.02 0.01 6 6 -0.13 -0.25 0.20 0.02 -0.04 0.09 0.00 -0.02 0.04 7 6 -0.01 -0.17 -0.01 0.00 -0.05 -0.02 -0.01 -0.02 0.01 8 8 0.29 -0.08 -0.04 0.10 -0.04 -0.01 -0.00 0.00 -0.01 9 8 -0.04 0.04 -0.10 -0.04 0.01 -0.03 -0.01 0.01 -0.01 10 6 -0.08 -0.01 -0.04 -0.06 0.01 -0.02 -0.01 0.00 -0.00 11 1 -0.09 -0.04 -0.02 -0.06 -0.00 -0.02 -0.01 -0.00 -0.00 12 1 -0.03 -0.06 -0.02 -0.06 -0.00 -0.02 -0.01 -0.00 -0.00 13 1 -0.15 -0.00 -0.04 -0.08 0.01 -0.03 -0.02 0.00 -0.00 14 6 0.01 0.04 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.01 15 8 0.00 0.05 -0.01 0.01 -0.00 0.00 0.01 -0.01 -0.01 16 8 -0.07 0.14 0.05 0.00 0.01 0.01 -0.00 0.01 -0.00 17 6 -0.01 0.22 0.00 -0.00 0.02 0.00 -0.00 0.01 0.00 18 1 0.05 0.13 -0.06 -0.00 0.02 -0.01 0.00 0.01 -0.00 19 1 0.01 0.29 -0.01 -0.00 0.03 -0.00 0.00 0.01 0.00 20 1 0.00 0.29 -0.02 -0.00 0.02 -0.00 -0.00 0.02 0.00 21 1 0.05 -0.00 -0.15 -0.25 -0.07 -0.00 -0.18 0.04 -0.26 22 6 0.00 0.06 -0.03 0.04 -0.13 0.16 0.15 -0.08 0.11 23 6 -0.00 0.03 0.06 0.01 -0.02 -0.09 -0.02 0.03 0.02 24 6 -0.02 0.01 0.04 0.01 0.02 -0.11 -0.07 0.07 -0.03 25 6 -0.09 -0.01 0.01 0.19 -0.03 0.04 -0.01 -0.08 0.13 26 6 -0.04 -0.05 0.04 0.02 0.11 -0.09 -0.08 0.01 -0.07 27 6 -0.04 -0.01 0.03 0.04 0.05 -0.02 -0.01 -0.05 -0.01 28 1 -0.07 -0.01 0.10 0.03 0.11 -0.21 -0.14 0.05 -0.08 29 1 -0.01 -0.07 0.07 -0.12 0.17 -0.22 -0.14 0.14 -0.21 30 1 -0.11 -0.01 -0.02 0.25 -0.07 0.12 0.04 -0.13 0.19 31 1 0.04 -0.02 0.02 -0.13 0.12 -0.17 -0.13 0.15 -0.18 32 1 0.01 -0.01 0.10 -0.03 0.13 -0.23 -0.14 0.07 -0.07 33 1 0.16 0.03 0.02 -0.32 -0.05 -0.08 0.06 0.01 -0.14 34 1 -0.02 -0.12 -0.12 0.16 0.22 0.24 -0.22 -0.14 -0.12 35 1 -0.16 -0.12 -0.07 -0.05 -0.02 -0.00 0.00 -0.01 -0.12 36 6 -0.06 0.08 -0.02 -0.04 0.02 0.01 0.16 -0.08 0.12 37 6 0.04 0.02 0.07 0.03 0.03 0.02 -0.02 0.01 -0.01 38 6 0.02 -0.01 0.03 0.02 0.02 -0.00 -0.08 0.03 -0.05 39 6 -0.04 0.03 -0.07 0.02 0.03 -0.05 0.10 -0.06 0.09 40 6 0.07 -0.01 0.01 0.05 -0.01 -0.02 -0.08 0.05 -0.05 41 6 0.04 0.04 0.02 0.01 0.01 -0.02 0.00 0.01 0.01 42 1 0.11 0.05 0.04 0.05 0.04 -0.03 -0.13 0.07 -0.09 43 1 0.15 -0.04 0.03 0.07 -0.02 0.01 -0.22 0.13 -0.17 44 1 -0.10 0.04 -0.12 0.01 0.03 -0.07 0.16 -0.10 0.13 45 1 0.04 -0.06 0.07 0.01 -0.01 0.02 -0.21 0.11 -0.15 46 1 0.08 -0.02 0.14 0.07 0.01 0.04 -0.14 0.07 -0.08 34 35 36 A A A Frequencies -- 524.7432 547.2603 609.0738 Red. masses -- 4.5282 3.9012 6.3879 Frc consts -- 0.7346 0.6884 1.3962 IR Inten -- 4.1123 5.0314 25.2830 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.06 -0.17 0.11 -0.00 -0.07 0.20 0.11 0.05 2 6 0.12 0.04 -0.11 -0.02 -0.09 -0.14 -0.05 -0.05 -0.02 3 6 -0.11 -0.03 -0.01 0.08 0.02 0.19 0.01 0.01 0.07 4 6 -0.08 -0.06 0.08 -0.15 -0.08 -0.09 0.00 0.06 -0.02 5 6 -0.03 -0.04 0.02 0.03 -0.04 0.06 0.09 0.21 -0.25 6 6 0.04 -0.04 0.10 -0.08 -0.02 -0.12 0.13 0.01 0.32 7 6 -0.01 -0.04 0.01 -0.01 0.03 0.02 0.01 -0.10 0.00 8 8 -0.01 -0.00 -0.03 -0.05 0.03 0.02 0.05 -0.04 -0.06 9 8 -0.03 0.02 -0.02 0.04 -0.01 0.02 -0.07 0.01 -0.06 10 6 -0.06 0.02 -0.01 0.07 -0.02 0.02 -0.12 0.04 -0.02 11 1 -0.05 0.00 -0.01 0.06 -0.01 0.02 -0.12 0.03 -0.02 12 1 -0.05 0.01 -0.01 0.07 -0.01 0.02 -0.11 0.02 -0.02 13 1 -0.08 0.02 -0.01 0.07 -0.02 0.02 -0.14 0.04 -0.02 14 6 0.02 -0.00 -0.01 0.02 -0.01 0.01 -0.08 0.03 0.02 15 8 0.01 -0.02 -0.02 0.00 0.02 -0.01 -0.04 0.04 0.06 16 8 -0.00 0.02 -0.00 -0.02 0.02 0.01 0.00 -0.08 0.02 17 6 -0.00 0.03 0.00 -0.00 0.04 0.00 0.02 -0.13 -0.02 18 1 -0.00 0.03 -0.00 0.01 0.02 -0.01 0.00 -0.11 -0.00 19 1 -0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.14 -0.01 20 1 -0.00 0.04 -0.00 -0.00 0.06 0.00 0.02 -0.16 -0.01 21 1 0.06 -0.05 0.22 -0.35 -0.10 -0.36 -0.08 0.05 -0.13 22 6 -0.13 0.04 -0.04 -0.01 -0.05 0.13 0.03 -0.02 -0.00 23 6 0.01 -0.02 -0.05 0.02 -0.00 -0.00 0.01 -0.01 -0.00 24 6 0.06 -0.05 -0.00 0.01 -0.00 -0.07 -0.00 0.02 0.00 25 6 0.05 0.06 -0.10 0.11 -0.02 -0.00 -0.01 -0.00 0.03 26 6 0.05 0.02 0.05 -0.02 0.07 -0.03 -0.01 -0.00 -0.01 27 6 0.01 0.06 0.02 0.02 0.06 0.06 0.00 -0.04 -0.01 28 1 0.11 -0.01 0.05 0.01 0.09 -0.03 -0.02 -0.02 -0.04 29 1 0.06 -0.08 0.14 -0.15 0.07 -0.11 0.00 0.04 -0.04 30 1 0.03 0.07 -0.13 0.12 -0.04 0.01 -0.01 -0.01 0.02 31 1 0.09 -0.10 0.13 -0.07 0.06 -0.13 -0.02 0.04 -0.02 32 1 0.11 -0.01 0.01 0.04 0.13 -0.09 -0.03 -0.02 -0.01 33 1 -0.14 0.11 0.08 0.08 0.11 0.27 -0.03 -0.05 -0.03 34 1 0.19 0.22 -0.11 -0.20 -0.10 -0.32 -0.28 -0.12 -0.23 35 1 0.15 -0.03 -0.18 0.03 -0.07 -0.04 0.23 0.13 0.09 36 6 0.22 -0.00 0.06 -0.03 0.07 -0.09 0.02 0.04 -0.14 37 6 -0.03 -0.02 0.03 -0.03 -0.02 -0.02 -0.06 -0.11 -0.09 38 6 -0.12 -0.04 -0.02 0.01 -0.06 0.03 0.01 -0.07 0.04 39 6 -0.00 -0.12 0.15 -0.10 -0.01 0.02 -0.14 0.01 0.06 40 6 -0.08 0.08 -0.00 0.01 0.01 0.06 0.05 0.07 0.08 41 6 0.01 0.09 0.08 -0.00 0.05 0.03 -0.00 0.04 -0.04 42 1 -0.15 0.10 0.00 0.04 -0.04 0.11 -0.01 -0.10 0.06 43 1 -0.16 0.15 -0.21 0.13 -0.04 0.06 0.18 0.02 0.10 44 1 0.04 -0.17 0.16 -0.11 -0.02 0.01 -0.14 -0.04 0.03 45 1 -0.23 0.07 -0.13 0.13 -0.08 0.08 0.21 -0.02 0.08 46 1 -0.21 0.04 0.06 -0.02 -0.04 0.07 -0.03 -0.14 -0.01 37 38 39 A A A Frequencies -- 626.1717 629.2369 634.2072 Red. masses -- 7.2282 6.5872 6.1263 Frc consts -- 1.6698 1.5367 1.4518 IR Inten -- 25.7536 5.6166 4.8202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.02 -0.02 0.01 -0.06 -0.02 -0.10 0.02 -0.02 2 6 0.03 0.02 -0.07 0.03 0.00 0.00 0.03 -0.02 -0.06 3 6 0.06 0.02 -0.03 -0.01 -0.01 -0.01 0.04 -0.01 -0.02 4 6 -0.04 -0.12 -0.01 -0.01 0.03 -0.01 -0.04 -0.09 -0.02 5 6 0.29 0.15 -0.27 0.12 0.04 -0.10 0.08 0.03 -0.06 6 6 -0.16 -0.10 -0.00 -0.06 -0.06 -0.02 -0.07 -0.02 -0.03 7 6 -0.07 -0.07 0.08 -0.02 -0.02 0.03 -0.03 -0.01 0.02 8 8 0.03 0.05 -0.00 -0.01 0.02 -0.00 0.02 0.02 0.01 9 8 0.04 0.02 -0.02 0.02 0.01 0.00 0.02 0.00 -0.01 10 6 0.05 -0.02 0.01 0.02 -0.01 0.00 0.03 -0.01 0.01 11 1 0.02 -0.02 0.03 0.02 -0.01 0.01 0.02 -0.00 0.01 12 1 0.09 -0.04 0.03 0.03 -0.01 0.01 0.05 -0.02 0.01 13 1 0.03 -0.01 0.02 0.01 -0.00 0.01 0.03 -0.01 0.01 14 6 -0.08 -0.03 0.04 -0.03 -0.02 0.01 -0.02 -0.01 0.01 15 8 -0.04 0.17 0.06 -0.01 0.08 0.02 -0.01 0.04 0.01 16 8 -0.08 -0.09 0.11 -0.04 -0.03 0.05 -0.02 -0.02 0.03 17 6 0.01 -0.09 -0.01 0.00 -0.02 -0.00 0.00 -0.02 -0.00 18 1 0.07 -0.18 -0.08 0.04 -0.08 -0.04 0.02 -0.04 -0.02 19 1 0.01 0.01 -0.02 0.00 0.03 -0.01 0.00 0.01 -0.00 20 1 0.02 -0.02 -0.03 0.01 0.02 -0.02 0.01 -0.00 -0.01 21 1 0.02 -0.11 0.07 -0.04 0.03 -0.03 -0.01 -0.08 0.02 22 6 -0.05 0.06 0.07 -0.00 -0.09 -0.07 -0.05 -0.06 -0.02 23 6 -0.09 0.05 0.09 0.14 -0.09 -0.16 0.10 -0.06 -0.12 24 6 -0.09 -0.15 -0.03 0.16 0.20 0.02 0.13 0.12 -0.01 25 6 0.05 -0.04 -0.08 0.00 0.09 0.07 0.04 0.07 0.01 26 6 0.08 -0.03 -0.08 -0.16 0.10 0.18 -0.12 0.09 0.15 27 6 0.08 0.18 0.05 -0.15 -0.19 -0.00 -0.12 -0.08 0.04 28 1 0.07 0.16 0.11 -0.07 -0.20 -0.09 -0.03 -0.10 -0.03 29 1 -0.02 -0.15 -0.03 -0.06 0.19 0.14 -0.10 0.11 0.15 30 1 0.06 0.09 0.04 -0.02 -0.16 -0.11 0.03 -0.13 -0.12 31 1 -0.03 -0.18 -0.03 0.06 0.23 0.08 0.06 0.13 0.08 32 1 0.03 0.13 0.09 0.04 -0.16 -0.15 0.08 -0.08 -0.11 33 1 0.11 0.16 0.12 -0.04 -0.03 -0.05 0.11 0.09 0.12 34 1 0.17 0.03 0.07 0.04 0.03 0.00 0.15 0.00 0.05 35 1 -0.17 -0.01 -0.05 -0.03 -0.09 -0.03 -0.07 0.02 0.01 36 6 -0.01 -0.03 0.10 0.01 0.08 0.04 -0.04 -0.12 0.01 37 6 0.06 0.07 0.06 0.10 0.17 -0.01 -0.10 -0.16 0.07 38 6 -0.02 0.05 -0.06 0.09 -0.07 -0.18 -0.14 0.13 0.21 39 6 0.11 -0.02 -0.02 -0.01 -0.08 -0.04 0.09 0.09 0.04 40 6 -0.07 -0.07 -0.06 -0.11 -0.17 0.02 0.10 0.19 -0.07 41 6 0.00 -0.05 0.05 -0.09 0.07 0.17 0.13 -0.12 -0.19 42 1 -0.01 0.05 -0.03 -0.02 0.13 0.15 0.05 -0.13 -0.21 43 1 -0.20 -0.01 -0.10 -0.03 -0.19 -0.07 -0.08 0.24 0.03 44 1 0.11 0.04 0.01 0.01 0.12 0.10 0.06 -0.16 -0.14 45 1 -0.19 0.03 -0.11 0.04 -0.15 -0.14 -0.18 0.21 0.15 46 1 0.04 0.09 0.00 0.03 0.17 0.10 -0.02 -0.16 -0.11 40 41 42 A A A Frequencies -- 664.0514 697.8384 705.2740 Red. masses -- 5.5860 2.0590 7.6841 Frc consts -- 1.4513 0.5908 2.2520 IR Inten -- 20.1466 29.7200 13.5524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.24 0.10 0.00 -0.00 -0.00 0.00 -0.05 -0.03 2 6 -0.03 -0.04 -0.13 -0.00 -0.00 -0.00 0.01 -0.00 0.02 3 6 0.13 0.04 -0.03 -0.02 -0.01 -0.01 -0.06 -0.02 0.01 4 6 -0.04 -0.18 -0.04 -0.01 0.02 -0.01 -0.02 0.04 -0.02 5 6 -0.15 0.09 0.08 -0.01 0.00 -0.01 -0.09 0.08 -0.14 6 6 0.02 0.12 0.14 -0.00 0.00 0.00 -0.12 0.02 -0.01 7 6 0.00 -0.00 -0.05 -0.00 -0.00 0.00 -0.07 -0.02 0.03 8 8 0.09 -0.04 0.01 0.00 0.00 0.00 0.05 0.02 0.03 9 8 -0.03 -0.05 -0.06 -0.00 -0.00 -0.00 0.01 -0.03 -0.05 10 6 -0.02 0.00 -0.01 0.00 -0.00 -0.00 0.05 -0.02 0.00 11 1 -0.08 0.06 0.01 -0.00 0.00 0.00 -0.04 0.04 0.03 12 1 0.02 0.01 0.01 0.00 -0.00 0.00 0.11 -0.02 0.03 13 1 0.03 0.00 0.02 0.00 -0.00 0.00 0.09 -0.02 0.04 14 6 0.03 0.09 0.03 0.02 0.00 0.02 0.47 0.05 0.44 15 8 -0.03 -0.13 0.02 -0.01 -0.00 -0.00 -0.17 -0.02 -0.11 16 8 0.08 0.02 -0.11 -0.00 -0.00 -0.00 -0.10 -0.01 -0.12 17 6 0.01 -0.05 -0.01 -0.00 -0.00 -0.00 0.00 -0.04 -0.02 18 1 -0.07 0.10 0.09 0.00 -0.00 0.00 0.04 -0.01 0.06 19 1 -0.00 -0.19 0.01 0.00 -0.01 -0.00 0.05 -0.18 -0.01 20 1 -0.01 -0.15 0.03 -0.00 0.00 0.00 0.00 0.05 0.06 21 1 -0.03 -0.17 0.04 0.11 0.02 0.09 0.11 0.05 0.13 22 6 -0.09 -0.01 0.05 -0.07 0.06 -0.09 0.04 0.00 -0.01 23 6 0.00 -0.02 -0.04 0.05 -0.06 0.07 0.01 0.02 0.02 24 6 0.04 -0.03 -0.04 -0.08 0.07 -0.11 0.02 0.02 0.03 25 6 0.08 0.03 -0.05 0.05 -0.05 0.06 -0.03 -0.02 0.03 26 6 -0.04 0.07 0.09 -0.08 0.08 -0.11 0.02 -0.03 -0.01 27 6 -0.05 0.08 0.08 0.05 -0.04 0.07 0.01 -0.03 -0.02 28 1 0.02 0.05 0.06 0.28 -0.26 0.37 -0.09 0.06 -0.12 29 1 -0.12 -0.04 0.14 0.06 -0.06 0.09 -0.04 0.09 -0.14 30 1 0.10 -0.05 -0.07 0.29 -0.28 0.39 -0.13 0.09 -0.11 31 1 0.01 -0.04 0.06 0.05 -0.05 0.07 -0.05 0.10 -0.13 32 1 0.12 0.02 -0.01 0.25 -0.25 0.34 -0.10 0.08 -0.09 33 1 0.23 0.21 0.18 0.07 0.01 0.08 0.07 0.01 0.13 34 1 -0.05 -0.21 -0.09 0.07 0.05 0.05 0.15 0.15 0.11 35 1 -0.00 0.25 0.19 0.02 0.01 0.01 0.06 -0.02 -0.01 36 6 -0.03 -0.02 0.05 0.01 -0.00 0.00 0.04 -0.00 0.01 37 6 0.07 0.04 0.01 -0.00 0.00 -0.00 -0.02 0.01 -0.01 38 6 0.03 0.03 -0.08 0.00 -0.00 0.00 0.02 -0.03 0.03 39 6 0.07 -0.01 -0.02 -0.00 0.00 -0.00 -0.03 -0.00 -0.00 40 6 -0.09 -0.11 -0.02 0.00 0.00 0.00 0.05 0.01 0.03 41 6 -0.03 -0.08 0.05 -0.00 0.00 -0.00 -0.01 0.04 -0.01 42 1 -0.04 -0.00 -0.02 -0.01 0.01 -0.01 -0.10 0.08 -0.07 43 1 -0.22 -0.06 -0.03 0.01 0.00 -0.00 -0.01 0.05 -0.06 44 1 0.03 0.14 0.03 -0.01 0.00 -0.01 -0.14 0.04 -0.09 45 1 -0.10 0.03 -0.14 0.00 -0.00 0.00 -0.05 0.02 -0.03 46 1 0.04 0.07 -0.07 -0.01 0.00 -0.00 -0.12 0.06 -0.08 43 44 45 A A A Frequencies -- 707.3741 716.0215 730.0376 Red. masses -- 4.0184 2.4982 1.4478 Frc consts -- 1.1847 0.7546 0.4546 IR Inten -- 4.7431 47.2623 7.9084 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.04 0.00 0.04 0.03 0.00 0.04 0.03 2 6 -0.00 0.02 -0.01 -0.00 0.00 0.01 -0.03 -0.04 -0.03 3 6 0.07 0.05 -0.05 0.02 0.01 0.01 -0.04 -0.02 -0.02 4 6 0.01 -0.06 0.00 0.01 -0.01 0.01 -0.05 0.01 -0.06 5 6 -0.03 -0.11 -0.07 -0.03 -0.05 -0.04 -0.01 -0.03 -0.00 6 6 0.19 -0.07 -0.00 0.09 -0.03 0.00 0.05 -0.01 0.00 7 6 0.10 -0.03 0.00 0.05 -0.01 -0.01 0.02 -0.02 0.01 8 8 -0.10 -0.02 -0.07 -0.05 -0.01 -0.04 -0.02 -0.01 -0.02 9 8 0.00 0.08 0.10 0.00 0.04 0.05 0.00 0.02 0.02 10 6 -0.07 0.03 -0.00 -0.03 0.02 -0.00 -0.02 0.01 -0.00 11 1 0.09 -0.09 -0.06 0.05 -0.05 -0.03 0.02 -0.02 -0.01 12 1 -0.18 0.02 -0.06 -0.09 0.01 -0.03 -0.04 0.00 -0.01 13 1 -0.17 0.03 -0.07 -0.09 0.02 -0.04 -0.05 0.01 -0.02 14 6 0.10 -0.07 0.04 0.10 -0.03 0.07 -0.01 -0.02 -0.02 15 8 0.01 0.07 -0.07 -0.01 0.03 -0.05 0.02 0.01 -0.01 16 8 -0.08 -0.01 0.06 -0.05 -0.01 0.02 -0.01 -0.00 0.02 17 6 -0.01 0.05 0.01 -0.01 0.02 0.01 -0.00 0.02 0.00 18 1 0.07 -0.07 -0.06 0.04 -0.04 -0.02 0.01 -0.01 -0.02 19 1 0.01 0.14 -0.00 0.01 0.05 -0.00 -0.00 0.05 0.00 20 1 0.00 0.16 -0.01 0.00 0.09 0.00 0.00 0.03 -0.01 21 1 -0.07 -0.06 -0.02 -0.05 -0.02 -0.07 0.27 0.04 0.33 22 6 -0.04 -0.01 0.03 -0.00 -0.01 0.01 -0.01 0.03 -0.03 23 6 -0.02 -0.01 -0.03 -0.01 -0.00 -0.01 0.03 -0.01 0.05 24 6 -0.00 -0.03 -0.02 -0.00 -0.01 -0.00 0.01 0.01 0.00 25 6 0.03 0.02 -0.04 0.00 0.01 -0.01 0.02 -0.04 0.05 26 6 -0.02 0.03 0.04 -0.00 0.01 0.01 -0.00 -0.01 -0.00 27 6 -0.03 0.05 0.03 -0.01 0.01 -0.00 0.03 -0.03 0.04 28 1 0.04 0.01 0.05 0.03 -0.02 0.03 -0.12 0.11 -0.13 29 1 -0.02 -0.06 0.12 0.03 -0.04 0.06 -0.19 0.17 -0.26 30 1 0.07 -0.03 0.01 0.04 -0.03 0.04 -0.16 0.13 -0.20 31 1 0.01 -0.08 0.09 0.03 -0.04 0.06 -0.16 0.19 -0.27 32 1 0.06 -0.02 0.02 0.03 -0.02 0.02 -0.09 0.10 -0.10 33 1 -0.03 0.05 -0.12 -0.06 -0.03 -0.08 0.30 0.11 0.35 34 1 -0.15 -0.15 -0.10 -0.10 -0.08 -0.05 0.24 0.15 0.17 35 1 -0.06 0.03 -0.03 -0.07 -0.00 0.02 0.07 0.07 0.09 36 6 0.04 -0.06 0.09 -0.09 0.05 -0.07 -0.01 0.01 -0.01 37 6 -0.07 0.06 -0.02 0.07 -0.05 0.04 0.01 -0.01 -0.00 38 6 0.09 -0.02 0.09 -0.09 0.05 -0.08 0.00 -0.00 -0.02 39 6 -0.02 0.05 -0.07 0.05 -0.03 0.04 0.01 -0.01 0.01 40 6 0.07 -0.10 0.06 -0.11 0.05 -0.07 -0.01 0.00 -0.00 41 6 -0.07 -0.03 -0.06 0.05 -0.04 0.04 0.01 -0.00 0.01 42 1 -0.27 0.12 -0.24 0.35 -0.21 0.28 -0.00 -0.00 0.00 43 1 -0.13 -0.02 0.01 0.14 -0.08 0.12 -0.04 0.02 -0.03 44 1 -0.26 0.20 -0.23 0.39 -0.20 0.29 -0.02 0.02 -0.00 45 1 -0.08 0.02 0.01 0.13 -0.05 0.07 -0.03 0.02 -0.04 46 1 -0.24 0.17 -0.22 0.32 -0.19 0.21 0.00 -0.00 -0.01 46 47 48 A A A Frequencies -- 754.1579 760.4399 765.8258 Red. masses -- 2.5027 5.2494 3.7293 Frc consts -- 0.8387 1.7885 1.2887 IR Inten -- 0.0678 33.0178 1.8855 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.09 -0.04 -0.01 0.00 -0.02 0.09 0.06 -0.04 2 6 0.05 0.00 -0.06 0.03 -0.01 -0.04 0.10 -0.02 -0.13 3 6 -0.00 0.04 -0.04 -0.02 -0.01 0.05 -0.08 -0.05 0.15 4 6 -0.01 0.07 0.00 -0.01 0.02 0.02 -0.04 0.06 0.05 5 6 0.01 0.03 -0.00 0.04 0.00 -0.05 -0.02 0.00 0.01 6 6 -0.02 -0.01 0.06 -0.09 -0.12 0.16 0.06 0.03 -0.02 7 6 0.02 0.07 -0.06 0.16 0.36 -0.31 -0.02 -0.11 0.08 8 8 -0.00 -0.02 0.02 -0.04 -0.09 0.10 -0.00 0.01 -0.04 9 8 -0.01 -0.03 -0.00 -0.04 -0.08 0.07 0.01 0.03 -0.01 10 6 -0.01 0.00 -0.00 0.01 -0.01 0.00 -0.02 0.01 -0.00 11 1 -0.02 0.03 -0.00 0.02 0.04 -0.03 0.00 -0.02 -0.00 12 1 -0.00 0.01 0.00 -0.06 0.05 -0.02 -0.02 -0.01 -0.01 13 1 0.03 -0.00 0.01 0.10 -0.02 -0.01 -0.06 0.01 -0.01 14 6 -0.01 0.01 0.01 0.02 -0.02 0.00 -0.01 0.01 0.00 15 8 -0.01 -0.01 0.01 0.01 0.02 -0.03 -0.01 -0.01 0.01 16 8 0.01 0.01 -0.02 -0.03 -0.02 0.03 0.01 0.01 -0.02 17 6 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 18 1 -0.01 0.02 0.02 0.03 -0.06 -0.03 -0.01 0.02 0.01 19 1 -0.00 -0.03 0.00 0.01 0.04 -0.00 -0.00 -0.02 0.00 20 1 -0.00 -0.03 0.00 0.01 0.04 -0.01 -0.00 -0.02 0.00 21 1 0.04 0.08 0.11 -0.05 0.01 -0.08 -0.17 0.03 -0.24 22 6 -0.04 0.02 -0.02 0.00 0.01 -0.02 0.02 0.02 -0.03 23 6 -0.00 -0.04 0.01 0.01 0.01 0.01 0.03 0.05 0.03 24 6 -0.02 -0.03 -0.01 0.00 0.01 0.01 0.03 0.08 0.03 25 6 0.04 -0.01 0.02 -0.01 -0.01 0.01 -0.06 -0.02 0.04 26 6 -0.00 0.02 0.02 0.01 -0.01 -0.02 0.04 -0.06 -0.09 27 6 0.01 -0.00 0.04 0.01 -0.02 -0.01 0.04 -0.08 -0.07 28 1 -0.04 0.06 -0.06 0.01 -0.02 -0.01 0.02 -0.08 -0.02 29 1 -0.14 0.09 -0.12 0.02 0.02 -0.04 0.15 0.03 -0.10 30 1 -0.06 0.10 -0.12 -0.02 0.02 -0.00 -0.06 0.01 0.05 31 1 -0.15 0.07 -0.11 -0.00 0.03 -0.03 0.09 0.07 -0.06 32 1 -0.03 0.01 -0.05 -0.01 0.00 0.00 -0.02 0.02 0.02 33 1 -0.03 0.05 -0.06 -0.11 -0.02 -0.03 -0.30 -0.02 -0.00 34 1 -0.06 -0.01 -0.17 -0.03 -0.00 -0.10 -0.03 0.07 -0.29 35 1 0.10 -0.09 -0.06 -0.03 -0.03 0.04 0.10 0.04 0.08 36 6 0.02 -0.06 0.09 -0.08 0.04 -0.06 -0.12 0.02 -0.01 37 6 -0.06 0.09 0.05 0.04 -0.02 0.03 0.01 0.05 0.11 38 6 -0.04 0.07 0.08 0.00 -0.00 0.00 -0.03 0.07 0.09 39 6 0.00 0.06 -0.10 0.06 -0.03 0.04 0.12 0.01 -0.03 40 6 -0.03 -0.08 -0.03 0.01 -0.00 0.00 -0.05 -0.13 -0.03 41 6 -0.07 -0.04 -0.05 0.05 -0.02 0.04 0.00 -0.12 0.01 42 1 0.17 -0.09 0.08 -0.10 0.07 -0.08 -0.04 -0.01 -0.09 43 1 0.23 -0.25 0.31 -0.31 0.17 -0.24 -0.38 0.01 -0.07 44 1 0.36 -0.15 0.15 -0.29 0.16 -0.22 -0.14 0.17 -0.21 45 1 0.18 -0.22 0.35 -0.31 0.17 -0.22 -0.35 0.08 -0.03 46 1 0.10 0.02 0.11 -0.09 0.05 -0.06 -0.03 0.10 -0.01 49 50 51 A A A Frequencies -- 779.0542 822.0348 833.3599 Red. masses -- 2.1707 2.5644 5.2291 Frc consts -- 0.7762 1.0210 2.1396 IR Inten -- 64.0807 6.8412 35.8475 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 0.12 -0.10 0.01 0.02 0.06 0.01 2 6 -0.05 -0.01 -0.04 -0.03 -0.06 -0.01 0.01 -0.04 -0.02 3 6 -0.05 -0.00 0.01 -0.02 0.04 -0.08 -0.01 -0.00 0.01 4 6 -0.08 -0.08 -0.04 -0.00 0.14 -0.08 0.03 0.06 0.01 5 6 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.07 -0.03 0.04 6 6 -0.01 -0.02 0.03 0.01 -0.00 -0.01 0.07 0.11 0.03 7 6 0.02 0.04 -0.04 0.00 -0.02 0.02 -0.11 0.06 0.07 8 8 -0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.06 0.10 0.13 9 8 -0.01 -0.01 0.01 0.00 0.00 -0.00 -0.03 -0.13 -0.18 10 6 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.03 -0.00 -0.02 11 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.33 0.22 0.07 12 1 -0.01 0.01 -0.00 -0.01 0.00 -0.00 0.18 0.01 0.09 13 1 0.01 -0.00 -0.00 -0.02 0.00 -0.00 0.17 -0.01 0.10 14 6 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.09 -0.05 -0.12 15 8 0.01 0.01 -0.01 -0.02 -0.00 0.02 0.16 0.04 -0.17 16 8 -0.01 -0.01 0.01 0.02 0.01 -0.02 -0.17 -0.08 0.19 17 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.04 0.01 18 1 0.01 -0.02 -0.01 -0.02 0.04 0.02 0.19 -0.38 -0.21 19 1 0.00 0.02 -0.00 -0.01 -0.02 0.00 0.04 0.23 -0.03 20 1 0.00 0.02 -0.01 -0.00 -0.02 0.01 0.04 0.18 -0.08 21 1 0.01 -0.07 0.16 0.15 0.18 0.26 -0.03 0.06 -0.10 22 6 0.09 -0.05 0.07 0.08 -0.07 0.11 0.01 -0.01 0.01 23 6 0.01 0.11 -0.01 -0.05 -0.04 -0.05 -0.02 -0.02 -0.02 24 6 0.05 0.09 0.02 -0.06 -0.07 -0.03 -0.03 -0.03 -0.01 25 6 -0.10 0.01 -0.02 0.01 0.05 -0.07 0.02 0.01 -0.01 26 6 0.03 -0.06 -0.06 -0.02 0.04 0.06 -0.00 0.01 0.02 27 6 -0.01 -0.02 -0.08 -0.03 0.03 0.02 -0.00 -0.00 0.01 28 1 0.02 -0.07 0.03 -0.09 0.11 -0.10 -0.04 0.04 -0.06 29 1 0.28 -0.15 0.16 0.02 -0.10 0.20 -0.05 0.02 -0.00 30 1 0.10 -0.19 0.24 0.22 -0.14 0.23 0.03 0.01 0.02 31 1 0.32 -0.10 0.17 0.06 -0.24 0.30 -0.02 -0.06 0.08 32 1 0.03 0.04 0.07 0.01 -0.08 0.01 0.03 -0.06 0.03 33 1 0.20 0.18 0.35 0.28 0.03 0.14 -0.00 -0.04 -0.01 34 1 0.22 0.21 0.14 0.17 0.14 0.12 0.07 0.02 0.01 35 1 0.09 0.09 0.01 0.19 -0.08 0.11 0.19 0.13 0.16 36 6 0.05 -0.03 0.05 -0.08 0.04 -0.06 -0.00 0.00 -0.00 37 6 -0.02 0.03 -0.01 0.01 0.01 0.04 0.00 0.00 0.01 38 6 -0.00 0.01 0.01 -0.01 0.02 0.04 -0.00 0.01 0.01 39 6 -0.03 0.02 -0.03 0.05 -0.02 0.01 0.00 0.01 -0.00 40 6 -0.01 -0.02 -0.00 -0.00 -0.02 -0.01 -0.02 -0.02 -0.00 41 6 -0.03 0.00 -0.02 0.01 -0.01 0.02 -0.01 -0.02 -0.01 42 1 0.03 -0.02 0.02 0.06 -0.02 0.04 0.02 -0.03 0.01 43 1 0.15 -0.11 0.14 -0.16 0.06 -0.10 -0.01 -0.04 0.05 44 1 0.17 -0.08 0.12 -0.18 0.09 -0.17 0.02 0.01 0.02 45 1 0.14 -0.10 0.14 -0.19 0.06 -0.06 -0.02 0.00 0.01 46 1 0.01 0.00 0.02 0.02 0.01 0.04 -0.02 0.02 -0.01 52 53 54 A A A Frequencies -- 848.3441 862.1138 869.5311 Red. masses -- 1.2895 1.2646 2.2671 Frc consts -- 0.5468 0.5538 1.0099 IR Inten -- 2.2035 1.7512 55.6175 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.01 0.01 0.00 -0.09 0.10 -0.01 2 6 -0.01 -0.00 0.00 0.00 -0.01 -0.01 0.01 -0.09 -0.12 3 6 0.00 0.01 -0.02 -0.00 -0.01 0.01 -0.02 -0.06 0.09 4 6 -0.01 0.01 -0.01 0.01 0.02 0.00 0.07 0.15 0.03 5 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 6 0.01 0.01 0.00 -0.00 -0.00 0.00 -0.03 -0.01 0.00 7 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.03 8 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.03 9 8 -0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.03 0.05 10 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 0.01 11 1 -0.02 0.01 0.00 0.01 -0.01 -0.00 0.09 -0.06 -0.02 12 1 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 -0.02 13 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.00 -0.02 14 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 15 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 16 8 -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 1 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 19 1 0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 20 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 21 1 0.01 0.01 0.06 -0.00 0.02 -0.04 -0.12 0.10 -0.43 22 6 0.01 -0.01 0.01 0.00 -0.00 0.00 0.03 -0.00 0.02 23 6 0.03 -0.04 0.04 -0.00 -0.01 -0.00 -0.01 -0.06 -0.02 24 6 0.03 -0.04 0.05 -0.01 -0.01 -0.00 -0.04 -0.07 -0.00 25 6 0.00 0.00 0.00 0.00 0.01 -0.00 0.02 0.02 -0.02 26 6 -0.03 0.03 -0.04 -0.00 0.00 0.01 -0.02 0.03 0.02 27 6 -0.05 0.05 -0.06 -0.00 -0.00 0.00 -0.02 0.00 -0.00 28 1 0.28 -0.26 0.39 -0.02 0.01 -0.02 0.01 -0.02 0.01 29 1 0.23 -0.22 0.33 -0.01 0.00 0.00 0.02 -0.03 0.10 30 1 -0.01 0.01 -0.02 0.02 -0.00 0.02 0.05 0.02 0.05 31 1 -0.26 0.23 -0.32 -0.01 -0.02 0.02 -0.14 -0.02 0.02 32 1 -0.25 0.23 -0.33 0.00 -0.01 -0.00 -0.06 -0.02 -0.08 33 1 0.04 0.02 0.02 -0.01 -0.02 -0.00 -0.07 -0.14 -0.01 34 1 -0.00 0.00 0.00 0.05 0.02 0.02 0.49 0.27 0.24 35 1 0.02 -0.01 0.00 0.01 0.02 0.03 0.07 0.16 0.18 36 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.05 -0.03 0.05 37 6 -0.00 0.00 0.00 -0.04 0.02 -0.03 0.01 -0.02 -0.01 38 6 -0.01 0.00 0.00 -0.06 0.03 -0.05 0.02 -0.02 -0.01 39 6 0.01 -0.00 0.00 -0.02 0.01 -0.01 -0.04 0.02 -0.01 40 6 0.00 -0.01 0.00 0.05 -0.03 0.04 -0.02 0.02 -0.01 41 6 0.00 -0.00 0.00 0.06 -0.03 0.05 -0.01 0.01 -0.01 42 1 -0.01 0.00 -0.00 -0.38 0.21 -0.30 -0.01 0.02 -0.01 43 1 -0.03 0.01 -0.02 -0.34 0.18 -0.25 0.19 -0.09 0.13 44 1 -0.02 0.01 -0.02 0.10 -0.05 0.08 0.16 -0.08 0.14 45 1 -0.00 -0.01 0.01 0.41 -0.23 0.30 -0.00 0.03 -0.06 46 1 0.02 -0.01 0.02 0.29 -0.16 0.21 -0.15 0.07 -0.13 55 56 57 A A A Frequencies -- 915.6291 922.2339 938.5627 Red. masses -- 1.4950 5.3283 1.4283 Frc consts -- 0.7385 2.6701 0.7413 IR Inten -- 16.6518 22.2737 1.0845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.01 0.03 -0.06 -0.01 -0.01 0.01 -0.01 2 6 0.11 0.02 0.01 0.02 0.00 0.02 -0.04 0.00 -0.01 3 6 -0.03 -0.04 0.03 -0.02 0.03 -0.04 0.02 0.00 0.01 4 6 -0.04 0.04 -0.04 -0.01 -0.01 0.01 0.02 -0.03 0.03 5 6 -0.00 0.01 0.01 -0.07 0.13 0.11 0.00 -0.00 -0.00 6 6 -0.01 0.01 -0.00 -0.18 0.14 0.04 0.00 -0.00 0.00 7 6 -0.01 -0.01 -0.01 -0.02 -0.10 -0.09 0.00 0.00 -0.00 8 8 0.00 -0.01 -0.01 0.03 -0.13 -0.14 -0.00 0.00 0.00 9 8 -0.00 0.01 0.01 -0.02 0.15 0.16 0.00 -0.00 -0.00 10 6 0.01 -0.00 0.00 0.14 -0.04 0.03 -0.00 0.00 -0.00 11 1 0.03 -0.02 -0.00 0.41 -0.25 -0.05 -0.00 0.00 0.00 12 1 0.00 -0.01 -0.00 -0.07 -0.05 -0.08 -0.00 0.00 0.00 13 1 0.00 -0.00 -0.01 -0.07 -0.03 -0.09 -0.00 0.00 0.00 14 6 0.00 0.00 -0.01 0.06 0.14 -0.09 0.00 0.00 0.00 15 8 0.01 -0.00 -0.01 0.09 -0.03 -0.10 -0.00 0.00 -0.00 16 8 -0.01 -0.00 0.01 -0.12 -0.00 0.14 -0.00 0.00 -0.00 17 6 0.00 -0.01 -0.00 0.03 -0.17 -0.03 0.00 0.00 -0.00 18 1 0.01 -0.02 -0.01 0.13 -0.35 -0.14 0.00 0.00 0.00 19 1 0.00 0.01 -0.00 0.05 0.00 -0.05 -0.00 -0.00 0.00 20 1 0.00 0.00 -0.01 0.05 -0.03 -0.07 0.00 -0.00 0.00 21 1 0.21 0.07 0.25 -0.03 0.00 0.07 -0.06 -0.05 -0.13 22 6 0.01 0.01 -0.00 -0.00 -0.01 0.01 -0.03 0.03 -0.04 23 6 0.03 -0.04 0.04 -0.01 0.02 -0.01 0.02 -0.02 0.03 24 6 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.01 -0.01 0.02 25 6 -0.04 0.04 -0.05 0.01 -0.01 0.02 -0.03 0.03 -0.04 26 6 -0.01 0.01 -0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.02 27 6 0.03 -0.03 0.04 -0.01 0.01 -0.02 0.04 -0.03 0.05 28 1 -0.19 0.18 -0.25 0.07 -0.07 0.09 -0.19 0.18 -0.26 29 1 0.09 -0.08 0.12 -0.02 0.02 -0.04 0.06 -0.06 0.08 30 1 0.22 -0.20 0.30 -0.07 0.07 -0.11 0.17 -0.17 0.24 31 1 -0.01 -0.01 0.01 0.02 0.00 0.00 -0.05 0.06 -0.09 32 1 -0.19 0.18 -0.26 0.07 -0.06 0.09 -0.13 0.14 -0.18 33 1 -0.01 -0.02 0.05 0.07 0.07 0.06 -0.07 -0.02 -0.08 34 1 -0.29 -0.30 -0.28 -0.11 -0.08 -0.09 0.12 0.12 0.11 35 1 -0.15 -0.03 0.00 0.09 -0.03 0.03 0.02 0.04 -0.04 36 6 0.00 -0.01 0.02 0.00 -0.01 -0.00 0.04 -0.02 0.02 37 6 0.02 -0.02 -0.00 -0.02 0.02 -0.01 -0.03 0.02 -0.02 38 6 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.03 0.02 -0.02 39 6 -0.03 0.01 -0.01 0.03 -0.02 0.02 0.05 -0.03 0.04 40 6 -0.00 0.02 -0.00 0.01 -0.00 0.01 0.02 -0.01 0.02 41 6 0.02 -0.01 0.01 -0.02 0.02 -0.01 -0.06 0.03 -0.05 42 1 -0.11 0.06 -0.09 0.14 -0.07 0.11 0.33 -0.18 0.26 43 1 0.07 -0.02 0.05 -0.04 0.03 -0.05 -0.12 0.06 -0.08 44 1 0.13 -0.07 0.11 -0.15 0.07 -0.12 -0.31 0.17 -0.23 45 1 -0.01 0.03 -0.06 0.02 -0.02 0.03 0.15 -0.09 0.12 46 1 -0.10 0.05 -0.10 0.11 -0.05 0.09 0.20 -0.11 0.16 58 59 60 A A A Frequencies -- 948.1125 967.5577 974.9263 Red. masses -- 1.9461 1.3637 1.3151 Frc consts -- 1.0307 0.7522 0.7365 IR Inten -- 9.2710 2.9599 0.3593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 0.02 -0.00 -0.00 0.01 -0.01 0.00 0.01 2 6 0.12 -0.01 -0.03 0.02 -0.00 0.00 0.00 -0.01 -0.01 3 6 -0.06 -0.05 0.03 -0.02 0.00 -0.01 0.01 0.00 0.01 4 6 -0.04 0.09 -0.04 0.00 0.01 0.01 -0.01 0.00 -0.01 5 6 0.01 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 8 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 9 8 0.00 -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 -0.00 0.00 -0.00 11 1 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 12 1 0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 14 6 -0.01 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 15 8 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 8 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 6 -0.01 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 1 -0.01 0.04 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 19 1 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 21 1 0.14 0.10 0.15 -0.04 0.01 -0.02 0.03 0.01 0.06 22 6 0.05 -0.02 0.05 -0.00 -0.01 0.01 0.00 -0.00 0.00 23 6 -0.02 0.01 -0.03 -0.05 0.06 -0.06 -0.00 0.00 -0.00 24 6 -0.02 -0.01 -0.02 0.05 -0.04 0.06 0.00 -0.00 0.00 25 6 0.03 -0.02 0.03 0.02 -0.01 0.01 0.00 -0.00 0.00 26 6 0.01 -0.00 0.01 -0.05 0.04 -0.07 -0.00 0.01 -0.01 27 6 -0.04 0.02 -0.05 0.03 -0.04 0.04 0.00 -0.00 0.00 28 1 0.15 -0.16 0.21 -0.17 0.16 -0.25 -0.02 0.02 -0.03 29 1 -0.02 0.03 -0.03 0.28 -0.26 0.36 0.04 -0.03 0.04 30 1 -0.14 0.16 -0.18 -0.06 0.06 -0.09 -0.02 0.02 -0.02 31 1 0.03 -0.07 0.10 -0.24 0.24 -0.33 -0.00 0.01 -0.01 32 1 0.10 -0.13 0.14 0.29 -0.28 0.39 0.02 -0.01 0.02 33 1 0.05 0.02 0.15 0.05 0.04 0.06 -0.06 -0.02 -0.06 34 1 -0.16 -0.26 -0.22 -0.03 -0.05 -0.03 0.03 0.00 0.01 35 1 -0.14 0.00 0.05 0.00 -0.01 0.03 -0.01 -0.00 0.02 36 6 0.04 -0.03 0.07 -0.01 -0.00 0.00 0.01 -0.01 0.01 37 6 -0.03 0.00 -0.03 0.01 -0.01 0.00 -0.06 0.03 -0.05 38 6 -0.01 -0.00 -0.05 0.00 -0.00 -0.01 0.02 -0.01 0.01 39 6 0.04 -0.02 0.04 -0.01 0.00 -0.00 0.05 -0.02 0.03 40 6 0.03 0.01 0.02 0.01 0.00 0.00 -0.07 0.04 -0.06 41 6 -0.06 0.03 -0.06 0.00 0.00 -0.00 0.05 -0.02 0.04 42 1 0.32 -0.17 0.23 0.01 -0.00 0.00 -0.31 0.17 -0.24 43 1 -0.08 0.07 -0.07 -0.02 0.02 -0.02 0.46 -0.24 0.34 44 1 -0.27 0.16 -0.17 0.04 -0.02 0.03 -0.32 0.18 -0.24 45 1 0.22 -0.09 0.09 0.01 -0.00 -0.01 -0.05 0.03 -0.04 46 1 0.15 -0.10 0.09 -0.04 0.02 -0.03 0.31 -0.18 0.22 61 62 63 A A A Frequencies -- 976.5465 981.4837 994.7426 Red. masses -- 1.4237 3.1193 1.2781 Frc consts -- 0.7999 1.7704 0.7451 IR Inten -- 26.2871 6.8260 0.2070 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.03 -0.11 0.14 -0.00 0.01 -0.01 2 6 0.02 0.03 0.04 0.08 -0.13 -0.11 0.00 0.00 0.00 3 6 -0.10 -0.03 -0.08 -0.00 0.16 -0.12 0.01 -0.01 0.02 4 6 0.09 -0.00 0.07 -0.07 0.06 0.12 -0.01 0.01 -0.02 5 6 0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.01 -0.01 -0.00 0.02 0.00 -0.01 -0.00 0.00 0.00 7 6 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.00 0.00 -0.00 8 8 -0.00 0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 9 8 -0.01 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.00 0.00 10 6 0.01 -0.00 -0.00 -0.03 0.01 -0.00 0.00 -0.00 0.00 11 1 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 -0.00 -0.00 12 1 0.01 -0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 13 1 0.01 -0.00 0.00 -0.02 0.01 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 15 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 8 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 18 1 -0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 -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 -0.24 -0.06 -0.49 -0.49 0.07 0.03 0.08 0.01 0.08 22 6 -0.01 0.01 -0.01 -0.10 -0.00 0.01 0.01 -0.00 0.00 23 6 0.00 -0.00 0.01 0.01 0.03 0.04 -0.02 0.01 -0.04 24 6 -0.01 -0.02 0.00 0.03 0.06 0.02 0.04 -0.04 0.06 25 6 0.00 0.02 -0.02 -0.00 0.02 -0.02 -0.05 0.04 -0.06 26 6 0.00 -0.00 0.02 0.05 -0.05 -0.05 0.04 -0.04 0.05 27 6 -0.00 -0.01 -0.01 -0.00 -0.04 -0.02 -0.01 0.03 -0.02 28 1 0.02 -0.02 -0.00 0.02 -0.06 -0.03 0.12 -0.11 0.18 29 1 -0.07 0.05 -0.06 0.01 0.06 -0.16 -0.26 0.23 -0.34 30 1 0.07 -0.05 0.08 0.09 -0.04 0.11 0.27 -0.27 0.38 31 1 -0.04 0.01 -0.02 0.05 0.07 -0.03 -0.27 0.26 -0.34 32 1 -0.03 0.03 -0.03 -0.00 0.12 -0.04 0.16 -0.19 0.22 33 1 0.47 0.19 0.53 -0.08 0.32 -0.05 -0.04 -0.04 -0.04 34 1 -0.20 -0.12 -0.12 0.18 -0.24 0.01 -0.00 0.01 -0.00 35 1 0.01 0.02 -0.05 0.03 -0.16 0.45 -0.01 0.01 -0.01 36 6 0.00 0.01 -0.01 -0.06 -0.04 0.07 0.00 0.00 0.00 37 6 -0.01 0.01 -0.00 -0.00 -0.03 -0.02 -0.00 0.00 -0.00 38 6 -0.00 0.00 0.01 0.04 -0.05 -0.07 -0.00 0.00 0.00 39 6 0.01 -0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 40 6 -0.02 -0.01 -0.01 0.05 0.09 0.01 -0.00 -0.00 -0.00 41 6 0.01 -0.01 0.00 0.00 0.02 0.02 0.00 -0.00 0.00 42 1 -0.05 0.02 -0.05 0.01 0.03 0.02 -0.01 0.00 -0.01 43 1 0.06 -0.05 0.06 0.05 0.10 -0.05 0.01 -0.01 0.01 44 1 -0.05 0.03 -0.03 0.04 -0.02 0.02 -0.01 0.00 -0.01 45 1 -0.00 0.00 0.01 0.02 0.02 -0.13 -0.00 0.00 0.00 46 1 0.03 -0.02 0.03 0.04 -0.05 -0.04 0.01 -0.01 0.01 64 65 66 A A A Frequencies -- 1001.7862 1015.5123 1015.9442 Red. masses -- 1.2769 5.7571 5.8828 Frc consts -- 0.7550 3.4980 3.5774 IR Inten -- 0.6085 0.6326 1.1924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.02 0.01 2 6 0.01 0.01 -0.00 -0.01 -0.00 0.01 0.01 -0.01 -0.01 3 6 -0.01 -0.01 0.01 0.02 0.00 0.01 -0.01 0.01 -0.02 4 6 0.00 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.01 0.02 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 6 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 8 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 8 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 10 6 -0.00 0.00 -0.00 0.02 -0.01 -0.00 -0.01 0.01 0.00 11 1 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 12 1 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 13 1 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.00 14 6 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 15 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 8 -0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 0.01 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.01 -0.00 18 1 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 19 1 0.00 -0.00 -0.00 -0.00 0.01 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 0.02 -0.00 -0.02 0.03 0.00 0.07 -0.08 -0.00 -0.09 22 6 0.01 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 23 6 -0.00 -0.00 -0.00 -0.07 0.13 0.15 0.11 -0.20 -0.22 24 6 -0.00 -0.01 -0.00 -0.01 -0.03 -0.01 0.02 0.06 0.02 25 6 -0.00 -0.00 0.00 0.17 0.05 -0.09 -0.25 -0.08 0.14 26 6 -0.00 0.00 0.00 -0.01 0.03 0.03 0.02 -0.04 -0.05 27 6 0.00 -0.00 -0.00 -0.09 -0.18 -0.06 0.14 0.27 0.10 28 1 -0.00 0.00 -0.00 -0.03 -0.22 -0.06 0.05 0.33 0.09 29 1 0.01 -0.00 0.01 -0.01 0.05 0.00 0.01 -0.08 -0.00 30 1 -0.00 0.00 -0.00 0.19 0.03 -0.07 -0.28 -0.05 0.12 31 1 -0.01 -0.00 -0.00 -0.00 -0.01 -0.05 0.01 0.03 0.07 32 1 0.00 -0.01 0.00 -0.06 0.18 0.14 0.06 -0.25 -0.23 33 1 0.01 -0.00 0.03 -0.05 -0.04 -0.08 0.05 0.06 0.07 34 1 -0.00 -0.00 -0.01 0.01 0.03 0.02 -0.00 -0.02 -0.02 35 1 -0.03 0.00 -0.03 0.07 0.04 -0.00 0.03 -0.01 0.05 36 6 0.01 -0.00 0.01 -0.02 0.00 0.01 -0.03 -0.01 0.02 37 6 -0.08 0.03 -0.05 0.10 0.30 0.07 0.06 0.20 0.04 38 6 0.07 -0.04 0.06 0.02 -0.06 -0.05 0.02 -0.05 -0.05 39 6 -0.03 0.03 -0.03 -0.19 -0.10 0.17 -0.13 -0.07 0.12 40 6 0.02 -0.02 0.02 0.01 0.07 0.02 0.02 0.07 0.02 41 6 -0.01 0.01 0.00 0.09 -0.19 -0.25 0.06 -0.13 -0.16 42 1 0.10 -0.04 0.08 0.03 -0.25 -0.24 0.00 -0.17 -0.17 43 1 -0.18 0.09 -0.13 -0.03 0.06 0.10 -0.00 0.06 0.08 44 1 0.26 -0.13 0.19 -0.16 -0.12 0.20 -0.12 -0.08 0.13 45 1 -0.43 0.25 -0.33 -0.10 -0.05 -0.08 -0.05 -0.05 -0.07 46 1 0.47 -0.28 0.34 0.09 0.28 0.25 0.06 0.18 0.18 67 68 69 A A A Frequencies -- 1030.2836 1055.9666 1061.9065 Red. masses -- 6.8239 2.2594 2.2758 Frc consts -- 4.2677 1.4844 1.5120 IR Inten -- 28.2481 1.0792 1.4804 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.01 0.01 -0.01 0.03 0.01 -0.02 2 6 0.00 -0.04 0.02 0.00 -0.00 0.01 -0.02 0.03 0.00 3 6 0.02 0.05 -0.02 0.01 -0.01 -0.00 -0.00 -0.02 0.01 4 6 -0.01 -0.00 0.01 0.01 0.02 -0.00 0.02 -0.01 -0.01 5 6 0.02 -0.01 -0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 0.08 0.05 0.07 -0.00 -0.00 -0.00 0.01 0.01 0.01 7 6 -0.20 0.02 -0.07 0.00 0.00 0.00 -0.01 -0.00 -0.00 8 8 0.04 -0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 8 -0.28 0.16 0.02 0.00 -0.00 0.00 -0.01 0.00 -0.00 10 6 0.33 -0.17 -0.02 -0.00 0.00 0.00 0.01 -0.01 -0.00 11 1 0.17 -0.05 0.03 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 0.27 -0.10 -0.02 -0.00 0.00 0.00 0.01 -0.00 -0.00 13 1 0.24 -0.14 0.02 -0.00 0.00 -0.00 0.01 -0.00 0.00 14 6 -0.01 -0.17 0.02 0.00 0.00 0.00 0.00 -0.01 -0.00 15 8 0.01 0.03 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 8 0.08 -0.19 -0.08 -0.00 0.01 0.00 0.00 -0.01 -0.00 17 6 -0.08 0.24 0.08 0.00 -0.01 -0.00 -0.00 0.01 0.00 18 1 -0.02 0.14 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 -0.04 0.20 0.07 0.00 -0.01 -0.00 -0.00 0.01 0.00 20 1 -0.07 0.21 0.05 0.00 -0.01 -0.00 -0.00 0.01 0.00 21 1 -0.05 0.01 0.10 0.03 0.02 -0.01 0.07 -0.02 -0.04 22 6 -0.03 -0.00 0.00 -0.01 -0.01 0.02 0.01 0.00 -0.00 23 6 0.01 -0.01 -0.01 -0.05 -0.06 -0.01 -0.02 -0.02 0.00 24 6 0.01 0.02 0.01 0.02 0.16 0.09 0.00 0.03 0.02 25 6 -0.02 -0.01 0.01 0.13 0.04 -0.07 0.04 0.01 -0.02 26 6 0.01 -0.01 -0.02 0.01 -0.15 -0.12 -0.01 -0.03 -0.02 27 6 0.01 0.02 0.01 -0.04 0.03 0.05 -0.01 0.01 0.01 28 1 0.01 0.03 -0.00 -0.29 0.10 0.25 -0.08 0.03 0.07 29 1 -0.00 -0.02 -0.01 -0.26 -0.41 -0.06 -0.09 -0.11 -0.00 30 1 -0.02 -0.01 0.01 0.13 0.06 -0.09 0.04 0.01 -0.03 31 1 0.01 0.02 0.01 -0.24 0.23 0.37 -0.07 0.05 0.11 32 1 -0.00 0.01 -0.03 -0.31 -0.27 0.02 -0.10 -0.08 0.01 33 1 -0.09 -0.00 -0.14 0.05 -0.05 -0.00 0.02 -0.03 0.02 34 1 -0.02 -0.08 0.01 0.00 -0.02 0.02 -0.03 0.09 -0.03 35 1 0.29 0.14 0.24 -0.02 0.01 -0.02 0.02 0.02 -0.08 36 6 0.02 0.02 -0.02 0.02 0.01 -0.01 -0.03 -0.01 0.01 37 6 -0.01 -0.01 -0.01 0.01 0.00 -0.02 -0.04 0.01 0.06 38 6 -0.00 0.01 0.02 -0.00 0.04 0.04 0.01 -0.14 -0.11 39 6 0.00 0.01 -0.00 -0.03 -0.01 0.03 0.11 0.06 -0.11 40 6 -0.01 -0.03 -0.01 -0.01 -0.05 -0.02 0.02 0.16 0.09 41 6 0.00 0.01 0.00 0.01 0.01 -0.01 -0.04 -0.05 0.02 42 1 0.02 0.03 -0.00 0.06 0.06 -0.03 -0.24 -0.28 0.11 43 1 -0.02 -0.03 -0.01 0.04 -0.06 -0.09 -0.19 0.20 0.40 44 1 0.02 0.02 0.02 -0.03 -0.01 0.03 0.13 0.06 -0.12 45 1 -0.01 0.04 -0.00 0.04 0.11 0.01 -0.24 -0.43 -0.02 46 1 0.02 -0.03 0.03 0.06 -0.01 -0.06 -0.21 0.03 0.30 70 71 72 A A A Frequencies -- 1080.8793 1116.3414 1120.9196 Red. masses -- 7.2586 1.5897 1.6585 Frc consts -- 4.9964 1.1672 1.2278 IR Inten -- 87.8059 8.5031 7.0239 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.03 0.01 0.00 0.00 0.01 -0.02 -0.01 2 6 -0.00 -0.02 -0.02 -0.01 0.00 0.01 -0.00 -0.01 0.01 3 6 -0.00 -0.01 -0.01 0.02 -0.00 -0.01 0.00 0.01 -0.01 4 6 -0.01 0.01 0.01 -0.01 -0.02 -0.01 -0.00 0.01 0.00 5 6 0.02 -0.14 -0.02 -0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.21 -0.15 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.00 7 6 -0.05 0.04 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 8 -0.02 0.06 0.06 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 8 -0.24 0.08 -0.04 0.00 -0.00 0.00 0.01 -0.00 0.00 10 6 0.20 -0.13 -0.04 -0.00 0.00 0.00 -0.01 0.01 0.00 11 1 -0.13 0.11 0.05 0.00 -0.00 -0.00 0.01 -0.01 -0.00 12 1 0.26 -0.04 0.02 0.00 -0.00 0.00 -0.01 0.00 -0.00 13 1 0.23 -0.11 0.08 0.00 -0.00 -0.00 -0.01 0.00 -0.00 14 6 -0.02 0.06 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 15 8 -0.05 0.01 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 8 -0.07 0.35 0.07 0.00 -0.01 -0.00 0.00 -0.01 -0.00 17 6 0.13 -0.29 -0.14 -0.00 0.01 0.00 -0.00 0.00 0.00 18 1 -0.06 0.04 0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.02 -0.31 -0.10 -0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.08 -0.29 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 -0.03 0.02 -0.00 0.06 -0.02 -0.01 -0.03 0.01 0.02 22 6 -0.00 -0.00 0.01 -0.02 0.05 0.05 -0.01 -0.00 0.00 23 6 0.00 0.00 -0.00 0.08 -0.01 -0.07 0.00 0.00 0.00 24 6 -0.00 -0.00 -0.00 -0.04 -0.06 -0.01 0.00 0.00 0.00 25 6 -0.00 0.00 0.00 0.00 0.08 0.05 -0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.05 -0.04 -0.06 0.00 -0.00 -0.00 27 6 -0.00 -0.01 -0.00 -0.09 -0.07 0.02 -0.00 -0.00 -0.00 28 1 0.01 -0.01 0.01 -0.36 -0.01 0.25 0.01 -0.00 -0.01 29 1 0.03 0.02 -0.01 0.25 0.13 -0.10 0.01 0.00 -0.00 30 1 -0.00 0.01 0.01 0.02 0.47 0.32 -0.00 -0.00 0.00 31 1 0.01 -0.01 -0.01 -0.22 -0.01 0.14 0.01 0.00 -0.01 32 1 0.03 0.02 0.00 0.42 0.25 -0.11 0.01 0.01 -0.00 33 1 0.02 0.02 0.03 0.02 0.01 0.00 0.01 -0.01 -0.02 34 1 0.09 0.00 0.06 0.01 -0.01 0.04 0.04 -0.01 0.05 35 1 -0.26 -0.12 -0.13 -0.07 -0.03 -0.08 -0.08 -0.07 -0.02 36 6 0.00 0.02 0.01 0.01 0.01 -0.01 0.03 0.07 0.01 37 6 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.08 -0.08 0.04 38 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 0.02 -0.04 -0.06 39 6 -0.00 0.01 0.01 0.00 -0.00 -0.00 0.01 0.08 0.05 40 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.05 -0.08 0.00 41 6 0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.07 0.00 -0.09 42 1 0.01 -0.00 -0.02 -0.02 -0.02 0.00 0.28 0.25 -0.19 43 1 -0.03 -0.00 0.04 -0.01 -0.00 0.01 -0.21 -0.07 0.23 44 1 0.00 0.06 0.04 0.00 -0.01 -0.01 0.03 0.53 0.35 45 1 0.02 0.01 -0.02 -0.02 -0.01 0.01 0.14 0.09 -0.11 46 1 -0.03 -0.01 0.01 -0.01 0.01 0.00 -0.30 -0.06 0.32 73 74 75 A A A Frequencies -- 1144.6561 1163.4707 1180.1918 Red. masses -- 1.2346 2.4993 1.2698 Frc consts -- 0.9531 1.9933 1.0421 IR Inten -- 108.6952 1.7998 5.7117 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.06 -0.05 0.06 -0.02 -0.00 0.00 0.00 2 6 0.01 0.01 0.05 0.03 -0.09 0.06 0.00 -0.00 -0.00 3 6 0.01 0.02 0.00 0.04 -0.00 -0.05 0.00 -0.00 -0.00 4 6 0.01 -0.02 -0.01 -0.03 0.08 0.03 -0.00 0.00 0.00 5 6 0.01 -0.03 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 6 6 -0.03 -0.02 -0.02 -0.02 -0.01 -0.01 -0.00 0.00 0.00 7 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.00 -0.00 -0.00 8 8 -0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 9 8 0.01 -0.01 0.00 0.03 -0.01 0.01 0.00 -0.00 0.00 10 6 -0.01 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 -0.00 11 1 0.01 -0.01 -0.00 0.03 -0.02 -0.01 0.00 -0.01 0.00 12 1 -0.02 0.00 -0.00 -0.02 0.00 -0.00 0.01 -0.01 0.00 13 1 -0.03 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.01 0.00 14 6 -0.00 -0.03 0.01 -0.00 0.01 0.00 -0.00 -0.01 -0.00 15 8 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.05 0.00 -0.00 0.00 0.00 0.05 0.01 0.04 17 6 0.02 -0.03 -0.02 0.01 -0.00 -0.01 -0.10 -0.01 -0.09 18 1 -0.03 0.05 0.03 -0.02 0.03 0.01 0.21 -0.06 0.17 19 1 -0.01 -0.04 -0.01 -0.01 -0.02 -0.00 0.35 -0.52 -0.11 20 1 0.01 -0.04 0.01 0.00 -0.03 0.00 -0.10 0.60 0.35 21 1 0.02 -0.01 0.04 -0.20 0.11 0.15 -0.00 0.00 -0.00 22 6 -0.01 -0.00 0.00 -0.11 -0.04 0.06 -0.00 -0.00 0.00 23 6 0.01 0.00 -0.00 -0.01 0.00 0.01 0.00 0.00 -0.00 24 6 -0.00 -0.00 -0.00 0.03 0.03 0.00 0.00 0.00 0.00 25 6 -0.00 0.01 0.00 -0.02 -0.01 0.00 -0.00 0.00 0.00 26 6 0.00 -0.00 -0.01 0.03 -0.01 -0.02 -0.00 -0.00 -0.00 27 6 -0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 28 1 -0.02 -0.00 0.01 0.15 -0.04 -0.13 0.00 -0.00 -0.01 29 1 0.01 0.00 -0.01 0.08 0.04 -0.03 -0.00 -0.00 0.00 30 1 0.00 0.04 0.03 -0.02 -0.06 -0.03 0.00 0.00 0.00 31 1 -0.01 0.00 0.01 0.12 0.01 -0.08 -0.00 0.00 0.00 32 1 0.05 0.04 -0.01 0.06 0.08 0.00 0.00 0.00 -0.00 33 1 0.01 -0.05 -0.06 0.18 -0.20 -0.10 0.00 -0.00 0.00 34 1 -0.17 -0.10 -0.09 0.12 -0.38 0.25 0.00 -0.00 0.00 35 1 0.72 0.40 0.46 -0.14 0.01 -0.05 -0.00 0.00 -0.00 36 6 0.01 -0.01 -0.01 0.18 0.11 -0.14 0.00 0.00 -0.00 37 6 -0.01 0.00 0.01 0.03 0.03 -0.02 0.00 0.00 -0.00 38 6 -0.00 -0.00 -0.00 -0.05 0.01 0.08 -0.00 0.00 0.00 39 6 0.01 0.00 -0.01 0.03 0.00 -0.03 0.00 -0.00 -0.00 40 6 -0.01 -0.00 0.01 -0.04 -0.05 0.02 -0.00 -0.00 -0.00 41 6 0.01 0.01 0.00 -0.01 -0.03 -0.01 -0.00 -0.00 0.00 42 1 0.06 0.05 -0.00 -0.22 -0.30 0.08 -0.00 -0.00 0.00 43 1 -0.03 0.00 0.04 -0.19 -0.03 0.23 -0.00 -0.00 0.00 44 1 0.01 0.02 0.01 0.01 -0.13 -0.12 -0.00 -0.00 -0.00 45 1 -0.02 -0.02 0.00 -0.19 -0.16 0.14 0.00 0.00 -0.00 46 1 -0.01 -0.01 0.06 -0.06 0.04 0.12 -0.00 0.00 0.00 76 77 78 A A A Frequencies -- 1183.1902 1193.5411 1194.3956 Red. masses -- 1.2716 1.0948 1.0982 Frc consts -- 1.0488 0.9189 0.9230 IR Inten -- 1.1818 0.1548 0.1749 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 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 8 0.02 0.05 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.05 -0.10 0.08 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 0.10 0.20 -0.17 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 -0.51 0.44 -0.04 -0.00 0.00 -0.00 0.00 0.00 0.00 13 1 0.61 -0.20 -0.17 -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 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 8 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 1 0.01 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 0.01 -0.02 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 20 1 -0.00 0.02 0.01 -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 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 24 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.03 -0.01 -0.03 25 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.05 0.04 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.03 0.00 27 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 28 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.12 -0.04 -0.11 29 1 -0.00 -0.00 0.00 0.02 0.02 -0.00 -0.37 -0.31 0.06 30 1 0.00 0.00 0.00 -0.00 -0.03 -0.02 0.02 0.55 0.37 31 1 -0.00 0.00 0.00 -0.02 0.01 0.02 0.36 -0.10 -0.33 32 1 0.00 0.00 -0.00 0.01 0.01 -0.00 -0.14 -0.11 0.01 33 1 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 34 1 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 35 1 0.00 0.00 0.00 0.02 0.02 0.01 -0.00 -0.00 -0.00 36 6 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 37 6 -0.00 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 38 6 0.00 0.00 -0.00 -0.03 -0.03 0.02 -0.00 -0.00 0.00 39 6 -0.00 -0.00 -0.00 0.00 0.05 0.03 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.03 -0.00 -0.04 0.00 -0.00 -0.00 41 6 -0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 42 1 0.00 0.00 0.00 -0.15 -0.19 0.07 -0.01 -0.01 0.00 43 1 0.00 0.00 -0.00 0.31 -0.04 -0.45 0.02 -0.00 -0.02 44 1 -0.00 -0.00 -0.00 0.03 0.52 0.35 0.00 0.03 0.02 45 1 0.00 0.00 -0.00 -0.29 -0.34 0.13 -0.02 -0.02 0.01 46 1 -0.00 0.00 0.00 0.07 -0.00 -0.10 0.01 -0.00 -0.01 79 80 81 A A A Frequencies -- 1213.4487 1214.6646 1216.8467 Red. masses -- 1.4819 1.1863 1.5332 Frc consts -- 1.2856 1.0313 1.3376 IR Inten -- 50.0499 30.5811 62.5752 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 0.01 2 6 0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.01 3 6 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.01 0.01 -0.01 0.00 -0.00 -0.00 5 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 6 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.01 7 6 -0.03 0.00 -0.01 0.02 -0.00 0.01 -0.06 0.01 -0.02 8 8 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.01 0.02 0.03 9 8 0.01 -0.01 -0.01 -0.00 0.01 0.01 -0.01 -0.05 -0.07 10 6 0.01 0.02 0.02 -0.01 -0.02 -0.02 0.05 0.07 0.11 11 1 0.13 -0.08 -0.01 -0.13 0.07 0.01 0.58 -0.33 -0.06 12 1 -0.07 -0.02 -0.03 0.08 0.02 0.03 -0.38 -0.08 -0.14 13 1 -0.06 0.02 -0.05 0.07 -0.02 0.06 -0.32 0.07 -0.26 14 6 0.00 0.00 -0.01 0.00 0.03 -0.00 -0.01 -0.07 0.01 15 8 0.02 0.00 -0.03 0.00 -0.00 -0.00 -0.00 0.01 0.00 16 8 -0.06 -0.06 0.07 -0.00 -0.02 0.01 0.01 0.05 -0.02 17 6 0.08 0.08 -0.09 0.00 0.01 -0.00 -0.00 -0.03 0.01 18 1 -0.22 0.60 0.26 -0.01 0.03 0.01 0.02 -0.07 -0.03 19 1 -0.13 -0.48 0.00 -0.01 -0.04 0.00 0.01 0.11 -0.01 20 1 -0.03 -0.39 0.19 -0.00 -0.03 0.01 0.01 0.07 -0.03 21 1 -0.00 -0.00 0.00 0.06 0.01 0.00 0.01 -0.00 -0.01 22 6 0.01 0.00 -0.01 -0.04 -0.01 0.02 -0.00 0.00 0.00 23 6 0.00 -0.00 -0.00 0.04 0.03 -0.00 0.01 0.01 -0.00 24 6 -0.00 -0.00 -0.00 -0.03 0.02 0.03 -0.01 0.00 0.01 25 6 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 26 6 -0.00 0.00 0.00 -0.03 -0.03 0.00 -0.01 -0.01 0.00 27 6 -0.00 0.00 0.00 0.04 -0.01 -0.04 0.01 -0.00 -0.01 28 1 -0.02 0.01 0.02 0.39 -0.10 -0.35 0.11 -0.03 -0.10 29 1 -0.00 0.00 0.00 -0.33 -0.29 0.05 -0.11 -0.09 0.02 30 1 0.00 0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.00 0.00 31 1 0.00 -0.00 -0.01 -0.30 0.09 0.29 -0.10 0.03 0.09 32 1 -0.02 -0.02 0.00 0.39 0.32 -0.06 0.11 0.09 -0.01 33 1 -0.02 0.03 0.01 0.04 -0.06 -0.02 -0.01 0.01 0.00 34 1 0.00 0.01 -0.00 -0.01 0.03 -0.01 0.01 0.02 -0.00 35 1 -0.03 -0.02 -0.01 0.01 0.02 -0.05 -0.04 -0.02 -0.03 36 6 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.00 0.00 0.00 37 6 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 38 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 0.01 -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 0.01 -0.00 0.01 0.00 -0.01 41 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.00 42 1 -0.00 -0.00 0.00 0.01 0.02 -0.00 -0.06 -0.07 0.02 43 1 0.01 0.00 -0.01 0.02 0.00 -0.03 0.05 -0.01 -0.07 44 1 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.01 45 1 0.01 0.01 -0.01 0.03 0.03 -0.02 0.07 0.08 -0.03 46 1 0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.05 0.00 0.07 82 83 84 A A A Frequencies -- 1225.9032 1232.1650 1254.5655 Red. masses -- 1.1636 2.3913 5.7437 Frc consts -- 1.0303 2.1390 5.3263 IR Inten -- 15.2455 32.5573 850.8437 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.05 -0.04 0.07 -0.05 -0.01 -0.01 2 6 -0.00 -0.00 0.00 0.01 -0.02 -0.01 0.01 0.01 0.02 3 6 0.00 0.00 -0.00 -0.06 0.06 0.02 -0.01 0.01 0.01 4 6 -0.00 0.00 0.00 -0.02 -0.07 0.01 -0.01 -0.01 -0.00 5 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.04 0.00 6 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.02 -0.13 -0.08 7 6 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 0.24 -0.00 0.12 8 8 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.05 0.05 0.03 9 8 0.01 0.01 0.02 0.02 0.01 0.02 -0.17 -0.03 -0.13 10 6 -0.01 -0.01 -0.02 -0.01 -0.00 -0.01 0.10 -0.00 0.05 11 1 -0.10 0.06 0.01 -0.06 0.03 0.00 0.18 -0.08 0.01 12 1 0.07 0.01 0.03 0.05 0.01 0.02 -0.29 -0.02 -0.14 13 1 0.06 -0.01 0.05 0.05 -0.01 0.04 -0.27 0.02 -0.17 14 6 0.00 -0.03 0.00 -0.00 -0.03 0.00 0.04 0.42 -0.05 15 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.03 -0.05 0.04 16 8 -0.00 0.01 0.00 0.00 0.02 -0.00 -0.01 -0.17 0.01 17 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.05 0.06 0.05 18 1 -0.01 0.03 0.01 -0.00 0.00 0.00 0.13 -0.24 -0.12 19 1 -0.01 -0.00 -0.00 -0.00 0.02 -0.00 0.07 -0.12 0.03 20 1 0.00 -0.01 0.00 0.00 0.01 -0.00 -0.03 -0.08 -0.04 21 1 -0.01 0.00 0.00 -0.12 -0.07 0.03 -0.08 0.00 0.11 22 6 -0.00 -0.00 -0.00 0.18 0.05 -0.13 0.04 0.00 -0.04 23 6 -0.00 -0.00 0.00 0.05 0.03 -0.01 0.01 0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.06 -0.05 0.01 -0.01 -0.01 0.00 25 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 26 6 0.00 0.00 -0.00 -0.05 0.02 0.05 -0.00 0.01 0.01 27 6 -0.00 0.00 0.00 0.03 0.01 -0.01 0.00 0.01 0.00 28 1 -0.03 0.01 0.03 -0.10 0.05 0.11 -0.09 0.04 0.09 29 1 0.03 0.02 -0.00 -0.30 -0.18 0.09 -0.04 -0.02 0.02 30 1 0.00 0.00 0.00 0.01 0.03 0.02 0.00 0.00 0.00 31 1 0.03 -0.01 -0.02 -0.28 0.01 0.20 -0.01 -0.01 0.00 32 1 -0.03 -0.02 0.00 0.02 -0.02 0.00 -0.03 -0.02 -0.00 33 1 0.00 -0.00 -0.00 -0.37 0.44 0.10 -0.05 0.06 0.02 34 1 -0.00 -0.01 0.00 0.02 -0.11 0.03 -0.03 -0.10 0.02 35 1 0.02 0.01 0.02 -0.07 -0.12 0.30 0.14 0.07 0.17 36 6 0.01 0.01 -0.01 0.11 0.09 -0.06 0.04 0.03 -0.03 37 6 -0.04 -0.00 0.05 0.03 -0.00 -0.04 -0.01 -0.00 0.02 38 6 0.03 0.03 -0.02 -0.03 -0.00 0.04 0.00 0.01 0.00 39 6 0.01 0.00 -0.01 0.01 0.01 0.00 0.01 0.00 -0.01 40 6 0.02 -0.01 -0.03 -0.01 -0.04 -0.01 -0.00 -0.01 -0.01 41 6 -0.03 -0.04 0.01 0.00 -0.02 -0.02 -0.00 -0.01 -0.00 42 1 -0.29 -0.36 0.13 -0.12 -0.18 0.04 -0.13 -0.18 0.05 43 1 0.23 -0.03 -0.33 -0.11 -0.03 0.13 0.03 -0.02 -0.06 44 1 0.01 -0.03 -0.04 -0.00 -0.03 -0.03 0.01 0.01 0.00 45 1 0.33 0.40 -0.15 -0.09 -0.07 0.07 0.10 0.12 -0.03 46 1 -0.30 0.03 0.42 -0.03 0.01 0.03 -0.12 0.02 0.16 85 86 87 A A A Frequencies -- 1271.5597 1287.3609 1320.8515 Red. masses -- 7.1815 1.5340 1.8686 Frc consts -- 6.8413 1.4979 1.9207 IR Inten -- 633.4595 7.1006 1.8336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 -0.01 -0.04 0.04 -0.00 -0.03 -0.00 2 6 -0.00 0.01 -0.02 -0.02 0.03 -0.02 -0.01 0.06 -0.02 3 6 0.00 -0.00 0.00 -0.01 0.04 0.00 0.01 -0.02 0.00 4 6 0.01 0.01 0.00 0.03 -0.02 -0.03 0.03 0.00 -0.01 5 6 -0.03 0.13 0.04 0.00 -0.01 -0.00 -0.00 0.00 0.00 6 6 -0.19 0.16 0.03 0.01 -0.01 -0.00 -0.00 0.00 0.00 7 6 0.47 -0.05 0.21 -0.02 0.00 -0.01 0.00 -0.00 0.00 8 8 -0.05 -0.00 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 9 8 -0.19 -0.00 -0.11 0.01 -0.00 0.00 -0.00 -0.00 -0.00 10 6 0.08 -0.05 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 11 1 -0.23 0.16 0.06 0.02 -0.01 -0.00 -0.00 0.00 0.00 12 1 -0.19 0.08 -0.10 0.01 -0.01 0.00 -0.00 -0.00 -0.00 13 1 -0.24 0.00 -0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.02 -0.33 0.03 0.00 0.03 -0.00 -0.00 -0.00 0.00 15 8 0.05 0.03 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 8 -0.00 0.07 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 17 6 0.04 -0.01 -0.04 -0.00 0.00 0.00 0.00 0.00 -0.00 18 1 -0.13 0.29 0.13 0.01 -0.02 -0.01 -0.00 0.01 0.00 19 1 -0.09 0.06 -0.01 0.00 -0.01 0.00 -0.00 0.00 0.00 20 1 0.01 0.05 0.09 -0.00 -0.01 -0.01 -0.00 0.00 0.00 21 1 0.15 -0.02 -0.13 0.66 -0.08 -0.37 -0.08 0.01 0.06 22 6 -0.02 0.02 0.03 -0.06 0.07 0.11 -0.03 -0.06 -0.02 23 6 -0.01 -0.01 -0.00 -0.04 -0.05 -0.01 0.00 0.01 0.01 24 6 0.01 0.00 -0.01 0.04 0.00 -0.03 -0.01 0.02 0.02 25 6 0.00 0.01 0.00 0.00 0.02 0.01 -0.00 -0.01 -0.01 26 6 -0.00 -0.01 -0.01 -0.02 -0.04 -0.01 0.02 0.01 -0.01 27 6 -0.00 -0.01 -0.01 0.01 -0.03 -0.03 -0.02 0.01 0.02 28 1 0.06 -0.03 -0.07 0.21 -0.09 -0.20 -0.06 0.03 0.06 29 1 0.06 0.03 -0.02 0.16 0.11 -0.04 -0.02 -0.03 0.00 30 1 0.00 -0.01 -0.01 -0.00 -0.04 -0.03 0.00 0.00 0.00 31 1 0.00 0.01 0.00 -0.00 0.02 0.02 0.08 -0.01 -0.06 32 1 -0.03 -0.03 0.00 -0.13 -0.11 -0.00 0.12 0.12 -0.01 33 1 -0.04 0.05 0.01 -0.22 0.29 0.05 0.23 -0.30 -0.06 34 1 0.03 -0.03 0.02 -0.03 0.04 -0.03 -0.12 0.45 -0.26 35 1 -0.19 -0.12 -0.10 -0.01 -0.08 0.22 -0.08 -0.19 0.41 36 6 0.04 0.01 -0.03 0.03 0.05 -0.00 0.02 0.15 0.11 37 6 0.01 0.00 -0.01 0.01 -0.01 -0.02 0.03 -0.03 -0.07 38 6 -0.01 0.00 0.01 -0.02 -0.01 0.01 -0.05 -0.07 0.01 39 6 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.05 0.03 40 6 -0.01 -0.01 -0.00 0.00 -0.01 -0.01 0.05 -0.01 -0.07 41 6 0.01 0.01 -0.01 -0.00 -0.01 -0.01 -0.04 -0.07 0.00 42 1 -0.00 -0.01 -0.00 -0.06 -0.09 0.02 -0.13 -0.21 0.05 43 1 -0.04 -0.01 0.05 -0.05 -0.01 0.06 -0.12 0.01 0.16 44 1 -0.00 0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.03 -0.02 45 1 -0.05 -0.05 0.04 -0.00 0.01 0.01 0.12 0.14 -0.06 46 1 -0.02 0.01 0.02 -0.00 -0.00 -0.01 0.15 -0.04 -0.24 88 89 90 A A A Frequencies -- 1358.6296 1371.1673 1372.1654 Red. masses -- 2.4422 1.7814 1.8220 Frc consts -- 2.6561 1.9733 2.0212 IR Inten -- 1.5657 4.5477 0.5548 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.10 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 2 6 0.00 -0.05 0.05 -0.00 0.01 -0.00 0.00 0.00 -0.01 3 6 0.02 0.01 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.06 -0.02 0.03 -0.01 -0.01 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 -0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 7 6 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 8 -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 1 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 12 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.01 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 0.01 -0.00 15 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 16 8 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 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 19 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 20 1 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 21 1 -0.32 0.01 0.20 -0.02 -0.00 0.01 0.03 -0.00 -0.02 22 6 0.06 0.16 0.04 0.00 0.00 -0.00 -0.00 -0.02 -0.01 23 6 -0.01 -0.02 -0.01 0.11 0.08 -0.03 0.06 0.04 -0.01 24 6 0.05 -0.05 -0.07 -0.04 -0.00 0.03 -0.03 0.01 0.03 25 6 -0.00 0.04 0.03 -0.01 -0.11 -0.07 -0.00 -0.06 -0.04 26 6 -0.08 -0.05 0.02 0.04 0.03 -0.01 0.03 0.02 -0.01 27 6 0.05 -0.03 -0.05 -0.10 0.01 0.08 -0.06 0.01 0.05 28 1 0.13 -0.04 -0.12 0.34 -0.10 -0.34 0.16 -0.05 -0.16 29 1 0.12 0.11 -0.01 0.17 0.13 -0.03 0.07 0.05 -0.01 30 1 -0.00 0.03 0.03 0.01 0.29 0.20 0.01 0.15 0.10 31 1 -0.26 0.03 0.22 -0.19 0.04 0.16 -0.07 0.01 0.06 32 1 -0.28 -0.25 0.02 -0.37 -0.33 0.04 -0.16 -0.15 0.02 33 1 0.07 -0.08 -0.04 0.04 -0.05 -0.01 -0.01 0.02 0.01 34 1 0.10 -0.32 0.24 -0.01 0.05 -0.03 -0.00 -0.01 -0.01 35 1 0.12 0.13 -0.24 -0.02 -0.03 0.07 0.03 0.04 -0.07 36 6 -0.06 0.08 0.11 0.00 0.00 0.00 -0.00 -0.00 -0.00 37 6 0.01 -0.01 -0.03 -0.04 -0.00 0.05 0.07 0.00 -0.10 38 6 -0.04 -0.07 -0.00 0.02 0.02 -0.01 -0.03 -0.04 0.02 39 6 0.00 0.04 0.03 -0.00 -0.06 -0.04 0.01 0.11 0.07 40 6 0.05 0.01 -0.06 -0.02 -0.00 0.02 0.03 0.01 -0.04 41 6 -0.05 -0.06 0.02 0.04 0.04 -0.03 -0.08 -0.09 0.05 42 1 -0.02 -0.03 0.01 -0.17 -0.21 0.06 0.32 0.40 -0.12 43 1 -0.05 0.02 0.07 -0.06 0.00 0.09 0.13 -0.00 -0.18 44 1 0.00 -0.00 -0.01 0.01 0.13 0.09 -0.01 -0.26 -0.18 45 1 0.16 0.16 -0.09 0.06 0.07 -0.03 -0.12 -0.14 0.06 46 1 0.14 -0.03 -0.22 0.16 -0.02 -0.23 -0.31 0.05 0.45 91 92 93 A A A Frequencies -- 1373.4156 1451.0710 1471.7931 Red. masses -- 1.6437 1.4570 1.8313 Frc consts -- 1.8267 1.8075 2.3372 IR Inten -- 15.0989 1.0963 35.4046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.07 0.06 0.05 -0.11 0.02 0.05 -0.08 2 6 0.00 0.05 -0.04 -0.02 0.02 0.02 -0.00 -0.07 0.08 3 6 0.03 -0.03 -0.01 -0.03 0.05 0.01 -0.01 -0.02 -0.00 4 6 -0.03 -0.02 0.01 -0.04 -0.02 0.04 0.11 0.01 -0.08 5 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 6 6 0.02 -0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.00 7 6 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 8 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 8 -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 1 0.01 -0.01 -0.00 -0.00 0.00 0.00 -0.02 0.02 0.01 12 1 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 13 1 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.03 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 15 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 8 -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 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.01 19 1 -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 0.00 -0.00 -0.00 0.00 0.02 -0.01 21 1 -0.32 0.01 0.18 0.22 -0.06 -0.14 -0.27 0.07 0.24 22 6 0.03 0.10 0.04 0.02 0.01 -0.01 -0.04 -0.04 -0.01 23 6 -0.02 -0.02 0.00 0.02 0.01 -0.01 -0.04 -0.01 0.03 24 6 0.05 -0.03 -0.05 -0.02 -0.01 0.01 0.05 0.02 -0.02 25 6 -0.00 0.04 0.03 -0.00 0.00 0.00 0.01 -0.02 -0.02 26 6 -0.06 -0.05 0.01 0.02 0.02 0.00 -0.06 -0.05 0.01 27 6 0.04 -0.01 -0.03 0.00 -0.01 -0.01 0.01 0.04 0.02 28 1 0.09 -0.03 -0.08 -0.06 0.00 0.04 0.08 0.03 -0.04 29 1 0.10 0.09 -0.02 -0.09 -0.07 0.02 0.21 0.18 -0.03 30 1 -0.00 0.02 0.02 -0.01 -0.05 -0.03 0.02 0.18 0.11 31 1 -0.17 0.03 0.14 0.00 -0.02 -0.02 -0.05 0.05 0.07 32 1 -0.13 -0.11 0.01 -0.03 -0.04 0.00 0.07 0.10 0.00 33 1 0.29 -0.34 -0.06 0.19 -0.27 -0.09 -0.37 0.44 0.10 34 1 -0.12 0.41 -0.29 0.09 -0.29 0.23 -0.07 0.24 -0.08 35 1 -0.12 -0.13 0.27 -0.24 -0.34 0.53 -0.13 -0.12 0.17 36 6 0.04 -0.05 -0.07 -0.01 -0.00 0.03 -0.00 0.03 0.04 37 6 0.00 0.00 0.00 -0.03 -0.02 0.02 -0.03 -0.03 0.01 38 6 0.02 0.04 0.00 0.05 0.03 -0.04 0.04 0.03 -0.04 39 6 -0.00 -0.01 -0.01 0.00 0.02 0.01 0.01 0.03 0.02 40 6 -0.03 -0.01 0.04 -0.04 0.00 0.05 -0.05 -0.01 0.05 41 6 0.02 0.03 -0.01 0.01 -0.02 -0.02 0.01 -0.02 -0.03 42 1 0.06 0.07 -0.03 0.07 0.04 -0.05 0.02 -0.02 -0.04 43 1 0.05 -0.02 -0.08 0.14 -0.03 -0.20 0.13 -0.04 -0.20 44 1 -0.01 -0.05 -0.03 -0.01 -0.18 -0.12 -0.01 -0.21 -0.14 45 1 -0.13 -0.13 0.07 -0.09 -0.14 0.02 -0.09 -0.14 0.02 46 1 -0.14 0.02 0.20 0.01 -0.03 -0.03 0.04 -0.05 -0.07 94 95 96 A A A Frequencies -- 1488.2638 1490.6742 1493.8146 Red. masses -- 1.1907 1.2060 2.0322 Frc consts -- 1.5539 1.5790 2.6719 IR Inten -- 6.1160 18.4533 14.8285 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 0.02 -0.01 -0.00 2 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.06 -0.04 3 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 0.02 0.03 4 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.01 5 6 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 6 6 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.00 0.00 7 6 0.02 -0.01 0.00 0.05 -0.02 0.00 -0.01 0.00 -0.00 8 8 -0.00 0.01 0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 9 8 -0.02 0.00 -0.01 -0.04 0.01 -0.02 0.01 -0.00 0.00 10 6 -0.04 0.01 -0.01 -0.08 0.03 -0.01 0.01 -0.00 0.00 11 1 0.21 -0.17 -0.07 0.45 -0.37 -0.16 -0.08 0.06 0.03 12 1 0.18 -0.07 0.09 0.39 -0.12 0.20 -0.07 0.02 -0.04 13 1 0.22 -0.01 0.05 0.46 -0.02 0.13 -0.08 0.00 -0.02 14 6 -0.01 0.05 0.01 0.01 -0.03 -0.00 0.00 0.00 -0.00 15 8 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 16 8 -0.00 -0.04 0.00 0.00 0.02 -0.00 -0.00 -0.00 0.00 17 6 0.01 -0.09 -0.02 -0.00 0.04 0.01 0.00 -0.00 -0.00 18 1 -0.24 0.44 0.36 0.11 -0.20 -0.17 -0.01 0.01 0.01 19 1 0.01 0.50 -0.08 -0.02 -0.23 0.04 -0.00 0.01 -0.00 20 1 0.06 0.41 0.04 -0.03 -0.18 -0.01 0.00 0.01 0.00 21 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.15 -0.02 -0.11 22 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 -0.11 -0.07 23 6 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.07 0.02 0.06 24 6 0.00 0.00 -0.00 0.01 0.00 -0.01 0.10 0.03 -0.05 25 6 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.07 -0.05 26 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.11 -0.05 0.05 27 6 0.00 0.00 0.00 0.00 0.01 0.00 0.06 0.07 0.00 28 1 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 0.10 0.10 29 1 0.01 0.01 -0.00 0.03 0.03 -0.00 0.26 0.27 -0.00 30 1 0.00 0.01 0.00 0.00 0.04 0.03 0.02 0.40 0.26 31 1 -0.00 0.00 0.00 -0.02 0.01 0.02 -0.19 0.12 0.23 32 1 0.00 0.01 0.00 0.01 0.02 0.00 0.10 0.17 0.04 33 1 -0.00 0.00 0.01 -0.01 0.00 0.00 0.08 -0.16 -0.02 34 1 0.01 -0.03 0.02 0.01 -0.03 0.02 0.08 -0.29 0.17 35 1 0.01 0.00 0.01 -0.01 -0.01 0.02 -0.06 -0.10 0.16 36 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.05 -0.03 37 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.03 0.03 -0.01 38 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.02 0.03 39 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.02 40 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.02 -0.04 41 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 0.03 42 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.06 0.02 43 1 -0.00 0.00 0.00 -0.01 0.00 0.01 -0.08 0.04 0.14 44 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.19 0.13 45 1 0.00 0.00 -0.00 0.00 0.01 -0.00 0.07 0.12 -0.01 46 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.04 0.04 0.09 97 98 99 A A A Frequencies -- 1506.6156 1511.1311 1512.4844 Red. masses -- 1.9419 1.0564 1.0488 Frc consts -- 2.5971 1.4213 1.4136 IR Inten -- 11.4147 7.6767 6.0392 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 -0.09 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 6 -0.01 -0.03 0.07 0.00 -0.01 0.01 0.00 -0.00 0.00 3 6 0.01 -0.01 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.00 4 6 0.04 -0.01 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 6 0.00 -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 0.00 0.00 -0.00 0.00 -0.00 7 6 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 9 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.04 0.04 11 1 -0.01 -0.00 0.01 -0.01 -0.02 0.02 0.26 0.52 -0.45 12 1 -0.01 -0.01 -0.01 -0.01 -0.00 -0.01 0.39 0.12 0.26 13 1 0.00 -0.00 -0.00 0.02 0.00 0.02 -0.32 -0.03 -0.34 14 6 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 15 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 16 8 0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.05 0.01 -0.04 -0.00 0.00 -0.00 18 1 -0.00 0.00 0.01 0.55 -0.06 0.48 0.02 -0.00 0.02 19 1 0.01 0.00 -0.00 0.23 0.35 -0.11 0.01 0.01 -0.00 20 1 0.00 -0.00 -0.01 -0.13 -0.46 0.19 -0.01 -0.02 0.01 21 1 -0.16 0.03 0.14 0.02 -0.00 -0.01 0.00 0.00 0.00 22 6 -0.01 0.04 0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 23 6 0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 -0.00 24 6 -0.04 -0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 0.01 0.03 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 6 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.03 -0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 28 1 0.06 -0.04 -0.08 -0.01 0.00 0.01 -0.00 -0.00 0.00 29 1 -0.04 -0.07 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 30 1 -0.00 -0.14 -0.10 -0.00 0.01 0.01 -0.00 -0.00 -0.00 31 1 0.09 -0.04 -0.10 -0.01 0.00 0.01 -0.00 0.00 0.00 32 1 -0.01 -0.04 -0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 33 1 -0.15 0.19 0.05 0.01 -0.01 -0.01 -0.00 0.00 -0.00 34 1 -0.04 0.08 0.00 -0.01 0.03 -0.02 -0.00 0.00 -0.00 35 1 -0.27 -0.28 0.46 -0.01 0.00 -0.01 -0.00 -0.00 0.00 36 6 -0.01 -0.12 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 6 0.05 0.05 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 38 6 -0.06 -0.02 0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 6 -0.00 -0.08 -0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 40 6 0.06 0.04 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 41 6 -0.04 0.01 0.06 -0.00 0.00 0.00 -0.00 0.00 0.00 42 1 0.08 0.15 0.02 -0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.12 0.08 0.21 -0.00 0.00 0.00 -0.00 0.00 0.00 44 1 0.02 0.34 0.23 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.13 0.21 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 46 1 -0.07 0.07 0.18 -0.00 0.00 0.00 -0.00 0.00 0.00 100 101 102 A A A Frequencies -- 1518.8753 1523.3076 1526.7931 Red. masses -- 2.2132 1.0497 1.0702 Frc consts -- 3.0082 1.4351 1.4698 IR Inten -- 27.1800 11.6023 6.2516 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.02 0.00 -0.00 0.00 0.00 -0.01 0.01 2 6 -0.07 0.20 -0.10 -0.00 0.01 -0.00 -0.01 0.02 -0.01 3 6 0.06 -0.16 0.02 0.00 -0.01 0.00 0.01 -0.02 0.00 4 6 0.01 0.03 -0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 -0.01 0.02 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.02 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 -0.01 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 8 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 9 8 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 0.01 -0.04 -0.04 -0.00 0.00 0.00 11 1 -0.03 0.02 0.01 0.19 -0.16 -0.08 -0.00 0.00 -0.00 12 1 -0.01 -0.05 -0.01 -0.02 0.67 0.11 0.00 -0.01 0.00 13 1 0.01 -0.01 -0.05 -0.31 0.09 0.60 0.01 -0.00 -0.01 14 6 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.01 0.00 15 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 16 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 17 6 0.00 0.01 -0.01 -0.00 -0.00 -0.00 -0.04 0.01 0.04 18 1 0.12 -0.07 0.02 -0.00 0.00 0.00 -0.12 0.16 0.11 19 1 -0.14 0.06 0.01 0.00 0.00 -0.00 0.66 -0.15 -0.08 20 1 -0.04 -0.05 0.19 0.00 0.00 -0.00 0.09 -0.12 -0.66 21 1 -0.33 0.07 0.16 -0.01 0.00 0.01 -0.04 0.01 0.02 22 6 0.04 0.04 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 23 6 -0.03 -0.05 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 24 6 -0.04 0.02 0.04 -0.00 0.00 0.00 -0.01 0.00 0.01 25 6 0.03 0.03 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.01 -0.04 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 27 6 -0.05 0.01 0.05 -0.00 0.00 0.00 -0.01 0.00 0.01 28 1 0.20 -0.05 -0.19 0.01 -0.00 -0.01 0.03 -0.01 -0.03 29 1 0.12 0.06 -0.05 0.00 0.00 -0.00 0.02 0.01 -0.01 30 1 0.03 -0.07 -0.07 0.00 -0.00 -0.00 0.00 -0.01 -0.01 31 1 0.17 -0.03 -0.15 0.01 -0.00 -0.01 0.02 -0.00 -0.02 32 1 0.16 0.10 -0.04 0.01 0.00 -0.00 0.02 0.01 -0.01 33 1 -0.12 0.17 0.16 -0.00 0.00 0.00 -0.01 0.01 0.02 34 1 0.09 -0.48 0.31 0.00 -0.02 0.01 0.01 -0.06 0.04 35 1 0.08 -0.07 0.18 -0.00 -0.01 0.01 0.01 -0.01 0.01 36 6 0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 37 6 -0.01 -0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 38 6 0.01 0.00 -0.01 -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 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 42 1 -0.01 -0.02 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 43 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 44 1 -0.01 -0.05 -0.03 0.00 0.00 0.00 -0.00 -0.01 -0.00 45 1 -0.02 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 46 1 0.01 -0.01 -0.04 0.00 0.00 -0.00 0.00 -0.00 -0.01 103 104 105 A A A Frequencies -- 1544.2146 1545.6739 1606.4547 Red. masses -- 2.3428 2.1941 4.2463 Frc consts -- 3.2916 3.0884 6.4564 IR Inten -- 9.8009 4.1211 68.7847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.02 -0.02 0.03 0.00 -0.04 0.06 2 6 0.04 -0.08 0.02 -0.01 0.03 -0.01 0.03 0.03 -0.08 3 6 -0.05 0.10 0.01 0.02 -0.03 -0.01 -0.22 0.17 0.14 4 6 -0.03 -0.05 0.03 -0.00 0.02 -0.00 0.26 -0.10 -0.17 5 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 6 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 8 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 8 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 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 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 -0.01 0.00 0.00 15 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 16 8 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 1 0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 19 1 -0.01 0.01 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 20 1 -0.00 0.00 0.01 0.00 -0.01 -0.01 -0.00 -0.00 0.01 21 1 0.10 -0.07 -0.07 -0.01 0.02 -0.00 -0.25 -0.04 0.30 22 6 0.12 0.05 -0.06 -0.03 -0.01 0.01 -0.10 -0.06 0.02 23 6 -0.05 -0.08 -0.02 0.01 0.02 0.01 0.09 0.08 0.00 24 6 -0.09 0.05 0.10 0.03 -0.01 -0.03 -0.01 -0.08 -0.05 25 6 0.08 0.03 -0.04 -0.02 -0.01 0.01 0.01 0.14 0.10 26 6 -0.09 -0.10 -0.01 0.02 0.03 0.00 -0.00 -0.07 -0.05 27 6 -0.05 0.05 0.07 0.01 -0.01 -0.02 -0.04 0.03 0.05 28 1 0.31 -0.03 -0.26 -0.09 0.01 0.07 0.08 -0.00 -0.07 29 1 0.32 0.24 -0.08 -0.09 -0.06 0.02 0.05 -0.04 -0.06 30 1 0.09 0.02 -0.06 -0.03 0.01 0.02 -0.01 -0.26 -0.18 31 1 0.32 -0.05 -0.27 -0.09 0.02 0.08 -0.06 -0.08 -0.01 32 1 0.31 0.20 -0.07 -0.07 -0.04 0.02 -0.21 -0.15 0.02 33 1 0.15 -0.22 -0.10 -0.04 0.07 0.03 0.08 -0.41 -0.08 34 1 -0.01 0.12 -0.10 -0.02 0.01 -0.01 0.15 -0.33 0.16 35 1 -0.01 0.05 -0.11 -0.01 -0.02 0.05 0.01 0.02 -0.13 36 6 0.03 0.01 -0.02 0.09 0.04 -0.09 0.01 0.01 -0.01 37 6 -0.01 0.02 0.03 -0.04 0.06 0.09 0.00 0.00 -0.00 38 6 -0.02 -0.03 0.01 -0.08 -0.11 0.02 -0.01 -0.01 0.01 39 6 0.02 0.00 -0.02 0.06 0.01 -0.08 0.01 -0.00 -0.01 40 6 -0.02 0.02 0.04 -0.06 0.06 0.12 -0.01 0.00 0.02 41 6 -0.02 -0.03 0.00 -0.06 -0.11 -0.00 0.00 -0.00 -0.01 42 1 0.09 0.10 -0.05 0.31 0.33 -0.17 0.01 0.01 -0.01 43 1 0.08 0.01 -0.10 0.26 0.03 -0.33 0.02 -0.00 -0.03 44 1 0.02 0.03 -0.01 0.08 0.11 -0.03 0.01 0.01 -0.00 45 1 0.09 0.10 -0.04 0.29 0.32 -0.15 0.02 0.02 -0.00 46 1 0.08 0.01 -0.10 0.27 0.03 -0.35 0.01 0.00 -0.01 106 107 108 A A A Frequencies -- 1632.3626 1638.8661 1656.3258 Red. masses -- 4.8125 5.0964 5.3894 Frc consts -- 7.5553 8.0649 8.7112 IR Inten -- 13.1353 3.7487 3.5008 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.02 -0.03 0.00 0.03 -0.00 -0.00 -0.00 0.00 2 6 -0.01 -0.02 0.04 0.00 -0.00 0.01 -0.02 0.03 -0.00 3 6 0.10 -0.08 -0.07 -0.01 0.01 0.01 0.05 -0.06 -0.02 4 6 -0.13 0.07 0.10 0.02 -0.01 -0.01 -0.02 0.04 0.01 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 6 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 8 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 8 -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 1 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 12 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 14 6 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.01 -0.00 0.01 15 8 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 16 8 -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 1 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 19 1 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 21 1 0.27 0.02 -0.26 -0.02 -0.00 0.02 0.05 0.03 -0.00 22 6 0.05 -0.20 -0.15 -0.01 0.01 0.01 -0.14 -0.07 0.07 23 6 0.06 0.14 0.05 -0.00 -0.01 -0.00 0.24 0.14 -0.08 24 6 0.05 -0.13 -0.13 -0.00 0.01 0.01 -0.23 -0.02 0.15 25 6 0.00 0.25 0.17 -0.00 -0.01 -0.01 0.12 0.05 -0.05 26 6 -0.03 -0.15 -0.08 0.00 0.01 0.00 -0.24 -0.14 0.08 27 6 -0.09 0.10 0.14 0.01 -0.01 -0.01 0.23 0.03 -0.16 28 1 0.25 0.02 -0.18 -0.02 -0.00 0.01 -0.22 0.15 0.27 29 1 0.15 -0.01 -0.12 -0.01 0.00 0.01 0.24 0.27 0.01 30 1 -0.03 -0.38 -0.25 0.00 0.02 0.01 0.13 0.03 -0.08 31 1 -0.19 -0.08 0.08 0.01 0.01 -0.01 0.20 -0.14 -0.25 32 1 -0.18 -0.06 0.10 0.01 0.00 -0.01 -0.25 -0.28 -0.02 33 1 -0.05 0.19 0.02 0.00 -0.01 -0.00 -0.05 0.10 0.02 34 1 -0.07 0.15 -0.07 -0.01 -0.01 -0.00 -0.02 0.03 -0.01 35 1 -0.01 -0.01 0.06 -0.11 -0.10 0.16 -0.00 -0.01 0.04 36 6 -0.00 -0.02 -0.01 -0.01 -0.22 -0.14 0.03 0.01 -0.03 37 6 -0.01 0.01 0.01 -0.04 0.12 0.14 -0.04 -0.00 0.05 38 6 -0.00 -0.01 -0.01 -0.09 -0.23 -0.05 0.04 0.03 -0.03 39 6 -0.00 0.02 0.01 0.04 0.31 0.18 -0.02 -0.01 0.02 40 6 0.01 -0.01 -0.01 0.00 -0.14 -0.11 0.04 0.01 -0.05 41 6 0.00 0.01 0.00 0.09 0.19 0.01 -0.04 -0.03 0.03 42 1 -0.01 -0.01 0.01 -0.21 -0.18 0.14 0.04 0.07 -0.00 43 1 -0.01 -0.01 0.01 -0.10 -0.15 0.03 -0.04 0.02 0.06 44 1 -0.00 -0.03 -0.02 0.00 -0.40 -0.30 -0.02 -0.02 0.02 45 1 0.01 -0.00 -0.01 0.20 0.11 -0.19 -0.03 -0.06 0.00 46 1 0.02 0.00 -0.02 0.23 0.10 -0.22 0.05 -0.01 -0.07 109 110 111 A A A Frequencies -- 1658.1573 1703.3310 1781.0719 Red. masses -- 5.5011 10.9388 11.4686 Frc consts -- 8.9116 18.6989 21.4350 IR Inten -- 2.2005 197.2033 234.0267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.00 -0.00 0.01 -0.01 0.02 -0.01 2 6 0.01 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.02 0.01 3 6 -0.02 0.03 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 4 6 0.02 -0.01 -0.01 -0.02 0.00 0.01 0.01 -0.00 -0.01 5 6 0.00 -0.01 -0.00 0.01 0.03 -0.00 0.01 -0.01 -0.00 6 6 -0.00 -0.00 -0.00 0.03 -0.09 -0.04 0.05 -0.04 -0.02 7 6 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.15 0.55 0.53 8 8 -0.00 0.00 0.00 -0.01 0.02 0.02 0.10 -0.34 -0.34 9 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 -0.04 -0.05 10 6 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.02 0.02 0.00 11 1 -0.00 0.00 0.00 -0.01 0.01 0.01 0.19 -0.14 -0.06 12 1 -0.00 -0.00 -0.00 -0.02 0.01 -0.01 0.13 -0.02 0.10 13 1 0.00 -0.00 -0.00 -0.02 -0.00 0.00 0.16 0.02 0.07 14 6 -0.03 0.01 0.03 -0.49 0.12 0.56 -0.02 0.01 0.03 15 8 0.02 -0.00 -0.02 0.31 -0.07 -0.36 0.01 -0.00 -0.01 16 8 0.00 0.00 -0.00 0.04 0.03 -0.05 0.00 0.00 -0.00 17 6 -0.00 0.00 0.00 -0.01 0.02 0.02 -0.00 -0.00 0.00 18 1 0.01 -0.01 -0.01 0.13 -0.25 -0.16 0.00 -0.01 -0.00 19 1 -0.00 -0.01 0.00 -0.04 -0.17 0.06 -0.00 -0.00 0.00 20 1 -0.00 -0.01 0.00 -0.06 -0.15 0.02 -0.00 -0.00 0.00 21 1 -0.02 -0.01 0.01 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 22 6 0.03 0.02 -0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 23 6 -0.05 -0.03 0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 24 6 0.05 0.00 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 25 6 -0.03 -0.01 0.01 0.00 0.01 0.00 -0.00 0.00 0.00 26 6 0.05 0.03 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 -0.05 -0.01 0.03 -0.01 0.01 0.01 -0.00 -0.00 -0.00 28 1 0.04 -0.03 -0.06 0.04 -0.01 0.01 0.00 -0.00 -0.00 29 1 -0.05 -0.06 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 30 1 -0.03 -0.00 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.00 31 1 -0.04 0.03 0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 32 1 0.05 0.05 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 0.02 -0.03 -0.01 0.01 -0.00 -0.01 0.00 0.00 0.00 34 1 -0.01 0.01 -0.03 -0.01 0.01 -0.01 -0.02 0.05 -0.03 35 1 -0.02 -0.01 0.03 0.03 0.02 -0.00 -0.11 -0.07 0.01 36 6 0.13 0.02 -0.15 -0.02 -0.01 0.01 0.00 -0.01 -0.01 37 6 -0.19 -0.02 0.24 0.02 0.01 -0.02 -0.00 0.00 0.00 38 6 0.17 0.14 -0.13 -0.02 -0.02 0.01 -0.00 -0.00 -0.00 39 6 -0.09 -0.02 0.11 0.01 0.01 -0.01 0.00 0.00 0.00 40 6 0.19 0.03 -0.23 -0.02 -0.01 0.02 0.00 -0.00 -0.00 41 6 -0.19 -0.14 0.14 0.02 0.02 -0.01 0.00 0.00 0.00 42 1 0.18 0.31 -0.01 -0.03 -0.04 0.01 -0.01 0.00 0.00 43 1 -0.19 0.08 0.31 0.01 -0.01 -0.02 -0.00 -0.00 0.00 44 1 -0.11 -0.10 0.07 0.01 -0.00 -0.01 0.00 -0.00 -0.00 45 1 -0.16 -0.27 0.01 0.03 0.04 -0.01 0.01 0.00 -0.00 46 1 0.21 -0.07 -0.34 -0.05 0.01 0.07 0.01 0.00 -0.00 112 113 114 A A A Frequencies -- 1965.3618 3061.4320 3074.6531 Red. masses -- 11.7688 1.0321 1.0296 Frc consts -- 26.7834 5.6992 5.7349 IR Inten -- 468.0997 41.7167 47.7739 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.07 0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.01 -0.06 0.04 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 -0.02 0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.02 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 -0.19 0.68 0.27 -0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.22 -0.52 -0.20 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.04 -0.00 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 8 -0.01 0.02 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 9 8 -0.00 -0.00 -0.00 -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 0.03 -0.03 -0.01 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.23 -0.17 -0.34 12 1 -0.01 0.01 -0.01 0.00 0.00 -0.00 -0.28 -0.13 0.56 13 1 -0.02 -0.00 0.00 -0.00 -0.00 0.00 0.08 0.62 -0.08 14 6 0.07 -0.16 -0.06 -0.00 -0.00 0.00 -0.00 0.00 0.00 15 8 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 8 -0.01 -0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.01 -0.00 -0.03 0.03 0.01 -0.00 0.00 0.00 18 1 0.01 0.02 -0.00 -0.23 -0.27 0.22 -0.00 -0.00 0.00 19 1 0.02 -0.03 0.00 -0.10 -0.05 -0.52 -0.00 -0.00 -0.00 20 1 -0.01 -0.03 -0.02 0.72 -0.09 0.14 0.01 -0.00 0.00 21 1 -0.02 -0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 22 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 25 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 1 -0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 31 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 1 -0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 34 1 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 35 1 0.09 0.06 0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 36 6 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 6 -0.01 -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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.01 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 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 46 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 115 116 117 A A A Frequencies -- 3123.9741 3132.5699 3144.5532 Red. masses -- 1.0833 1.1041 1.0845 Frc consts -- 6.2288 6.3838 6.3184 IR Inten -- 7.6841 27.6312 10.5684 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 0.04 -0.05 -0.01 2 6 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.02 0.01 0.02 3 6 0.04 0.04 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 -0.03 0.00 -0.00 -0.00 0.00 0.00 0.04 -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 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 8 -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 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 14 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 15 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 8 -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 -0.07 -0.01 -0.06 -0.00 -0.00 -0.00 18 1 0.00 0.00 -0.00 0.11 0.14 -0.13 0.00 0.00 -0.00 19 1 0.00 0.00 0.01 0.12 0.07 0.72 0.00 0.00 0.02 20 1 0.01 -0.00 0.00 0.62 -0.07 0.10 0.02 -0.00 0.00 21 1 0.02 0.41 -0.05 0.00 0.02 -0.00 -0.02 -0.44 0.06 22 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.01 0.01 0.00 29 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 30 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 1 -0.44 -0.47 0.58 0.01 0.01 -0.02 -0.02 -0.02 0.02 34 1 0.17 -0.06 -0.17 -0.01 0.00 0.01 0.30 -0.10 -0.29 35 1 -0.04 0.05 0.01 0.00 -0.01 -0.00 -0.44 0.62 0.17 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 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.03 -0.05 43 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.02 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 0.00 118 119 120 A A A Frequencies -- 3148.8153 3149.5379 3164.5221 Red. masses -- 1.0882 1.1076 1.0889 Frc consts -- 6.3570 6.4735 6.4249 IR Inten -- 18.0441 18.7439 14.4116 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.01 -0.00 0.00 0.00 -0.02 0.02 0.01 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.05 0.02 0.05 3 6 -0.02 -0.02 0.02 0.00 0.00 -0.00 -0.01 -0.01 0.02 4 6 -0.00 -0.07 0.01 0.00 0.00 -0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 8 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 8 -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 -0.03 -0.07 0.06 -0.00 -0.00 0.00 11 1 -0.00 -0.00 -0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 12 1 0.01 0.00 -0.01 0.30 0.12 -0.62 0.00 0.00 -0.00 13 1 0.00 0.01 -0.00 0.09 0.70 -0.07 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 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 16 8 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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 19 1 -0.00 -0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 1 0.03 0.76 -0.09 -0.00 -0.01 0.00 0.00 0.16 -0.02 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 28 1 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.00 29 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 30 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 32 1 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 33 1 0.20 0.21 -0.26 -0.00 -0.00 0.01 0.15 0.16 -0.19 34 1 -0.04 0.01 0.05 -0.00 0.00 0.00 0.59 -0.21 -0.59 35 1 -0.28 0.40 0.11 0.01 -0.01 -0.00 0.20 -0.29 -0.07 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 -0.01 -0.01 42 1 0.02 -0.03 -0.04 -0.00 0.00 0.00 -0.04 0.06 0.09 43 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.04 -0.01 44 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 45 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 121 122 123 A A A Frequencies -- 3171.1653 3172.4972 3183.6930 Red. masses -- 1.1063 1.0857 1.0882 Frc consts -- 6.5549 6.4383 6.4984 IR Inten -- 22.2197 3.1125 6.9420 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 0.00 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 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 9 8 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 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.03 0.02 0.04 12 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.01 13 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.02 -0.00 14 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 17 6 -0.05 -0.04 0.07 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 0.48 0.57 -0.47 -0.01 -0.01 0.01 -0.00 -0.00 0.00 19 1 -0.09 -0.05 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.17 -0.03 0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 1 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 22 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 29 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 30 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 32 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 33 1 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.00 0.00 -0.00 34 1 0.00 -0.00 -0.00 -0.05 0.02 0.05 0.01 -0.00 -0.01 35 1 -0.00 0.00 0.00 -0.07 0.09 0.03 0.02 -0.03 -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 -0.01 -0.01 0.01 -0.02 -0.03 39 6 -0.00 -0.00 0.00 -0.02 -0.01 0.01 -0.04 -0.02 0.04 40 6 0.00 0.00 0.00 0.02 0.04 0.01 0.01 0.02 0.00 41 6 0.00 -0.00 -0.00 0.02 -0.04 -0.05 -0.01 0.02 0.03 42 1 -0.00 0.01 0.01 -0.24 0.41 0.60 0.16 -0.27 -0.39 43 1 -0.00 -0.01 -0.00 -0.19 -0.49 -0.09 -0.10 -0.24 -0.04 44 1 0.00 0.00 -0.00 0.19 0.11 -0.18 0.47 0.27 -0.44 45 1 -0.00 0.00 0.00 -0.04 0.06 0.10 -0.12 0.22 0.32 46 1 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 -0.02 -0.05 -0.01 124 125 126 A A A Frequencies -- 3183.8327 3185.4848 3195.1455 Red. masses -- 1.1068 1.0852 1.0890 Frc consts -- 6.6104 6.4878 6.5504 IR Inten -- 15.6772 0.2222 4.8584 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 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.03 -0.05 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 0.46 0.35 0.68 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.14 -0.07 0.26 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.04 0.30 -0.05 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 8 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 16 8 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 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 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 -0.02 0.00 0.00 0.02 -0.00 22 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.01 24 6 -0.00 -0.00 -0.00 0.01 0.03 0.01 0.02 0.03 0.01 25 6 0.00 0.00 -0.00 -0.05 -0.01 0.02 -0.02 -0.01 0.01 26 6 -0.00 0.00 0.00 0.02 -0.03 -0.03 -0.01 0.02 0.02 27 6 -0.00 -0.00 -0.00 0.01 0.02 0.01 -0.02 -0.04 -0.01 28 1 0.00 0.00 0.00 -0.14 -0.26 -0.08 0.24 0.44 0.14 29 1 0.00 -0.00 -0.00 -0.23 0.34 0.41 0.16 -0.24 -0.29 30 1 -0.00 -0.00 0.00 0.56 0.17 -0.29 0.26 0.08 -0.14 31 1 0.00 0.00 0.00 -0.17 -0.31 -0.09 -0.22 -0.41 -0.13 32 1 0.00 -0.00 -0.00 -0.04 0.06 0.07 -0.07 0.10 0.12 33 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 35 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 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 0.01 -0.01 -0.02 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 -0.01 -0.02 -0.00 41 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 42 1 -0.01 0.02 0.02 0.00 -0.01 -0.01 -0.05 0.08 0.11 43 1 0.01 0.01 0.00 -0.00 -0.01 -0.00 0.11 0.27 0.05 44 1 -0.03 -0.02 0.03 0.01 0.01 -0.01 0.03 0.01 -0.03 45 1 0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.09 0.16 0.23 46 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.01 127 128 129 A A A Frequencies -- 3195.4514 3203.7111 3206.2511 Red. masses -- 1.0916 1.0918 1.0966 Frc consts -- 6.5672 6.6026 6.6418 IR Inten -- 28.2205 15.4356 23.4983 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 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 9 8 -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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 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 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 8 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 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 -0.01 0.00 0.00 0.02 -0.00 -0.00 -0.00 0.00 22 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 -0.01 0.02 0.02 -0.00 0.00 0.00 24 6 -0.01 -0.02 -0.01 -0.02 -0.04 -0.01 0.00 0.00 0.00 25 6 0.01 0.00 -0.01 -0.03 -0.01 0.02 0.00 -0.00 -0.00 26 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 -0.00 0.00 0.00 27 6 0.01 0.02 0.01 -0.02 -0.04 -0.01 0.00 0.00 0.00 28 1 -0.12 -0.22 -0.07 0.26 0.47 0.14 -0.03 -0.05 -0.01 29 1 -0.08 0.12 0.14 -0.09 0.13 0.16 0.02 -0.02 -0.03 30 1 -0.14 -0.04 0.07 0.37 0.11 -0.19 -0.01 -0.00 0.00 31 1 0.11 0.20 0.06 0.27 0.49 0.15 -0.01 -0.02 -0.01 32 1 0.03 -0.05 -0.06 0.12 -0.19 -0.23 0.00 -0.00 -0.00 33 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 35 1 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 -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 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 38 6 0.01 -0.03 -0.04 0.00 -0.00 -0.00 0.01 -0.03 -0.04 39 6 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.04 0.02 -0.04 40 6 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.01 0.04 0.01 41 6 0.01 -0.01 -0.02 -0.00 0.00 0.00 -0.01 0.01 0.01 42 1 -0.09 0.15 0.23 0.00 -0.00 -0.01 0.05 -0.08 -0.12 43 1 0.22 0.55 0.10 -0.01 -0.02 -0.00 -0.15 -0.39 -0.07 44 1 0.07 0.03 -0.06 -0.02 -0.01 0.02 -0.43 -0.25 0.40 45 1 -0.17 0.31 0.46 -0.01 0.02 0.03 -0.17 0.32 0.48 46 1 -0.03 -0.07 -0.02 -0.00 -0.00 -0.00 -0.04 -0.11 -0.02 130 131 132 A A A Frequencies -- 3211.3664 3221.0217 3239.5950 Red. masses -- 1.0957 1.0951 1.0920 Frc consts -- 6.6580 6.6943 6.7526 IR Inten -- 25.6328 10.4776 2.7594 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 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 8 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 8 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 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 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 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 8 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 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 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 0.01 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 22 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 23 6 0.01 -0.02 -0.02 0.03 -0.04 -0.05 0.00 -0.00 -0.00 24 6 0.00 0.01 0.01 -0.02 -0.04 -0.01 -0.00 -0.00 -0.00 25 6 0.04 0.01 -0.02 -0.02 -0.00 0.01 -0.00 -0.00 0.00 26 6 0.02 -0.03 -0.04 -0.00 0.01 0.01 -0.00 0.00 0.00 27 6 -0.02 -0.04 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 28 1 0.23 0.41 0.12 -0.04 -0.07 -0.02 -0.00 -0.00 -0.00 29 1 -0.24 0.37 0.44 0.05 -0.08 -0.10 0.00 -0.00 -0.00 30 1 -0.40 -0.12 0.20 0.18 0.05 -0.09 0.00 0.00 -0.00 31 1 -0.07 -0.14 -0.04 0.21 0.39 0.12 0.00 0.00 0.00 32 1 -0.14 0.21 0.26 -0.33 0.49 0.60 -0.00 0.00 0.00 33 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 1 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 -0.03 -0.08 -0.02 38 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.01 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 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 43 1 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 -0.00 44 1 -0.02 -0.01 0.02 0.00 0.00 -0.00 -0.02 -0.01 0.02 45 1 -0.01 0.02 0.02 -0.00 0.00 0.00 -0.05 0.08 0.12 46 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.37 0.89 0.19 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 Molecular mass: 348.13616 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6535.585377 10137.415883 13308.406538 X 0.999986 0.003937 -0.003457 Y -0.003934 0.999992 0.000849 Z 0.003461 -0.000836 0.999994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01325 0.00854 0.00651 Rotational constants (GHZ): 0.27614 0.17803 0.13561 1 imaginary frequencies ignored. Zero-point vibrational energy 958932.9 (Joules/Mol) 229.19047 (Kcal/Mol) Warning -- explicit consideration of 35 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.44 45.55 55.54 58.66 68.41 (Kelvin) 82.00 85.22 106.52 119.24 126.84 150.35 164.59 173.49 199.99 218.14 226.88 235.36 299.16 312.11 349.25 393.02 434.07 453.09 487.24 506.57 539.08 573.58 592.16 601.53 630.73 671.14 723.17 754.99 787.39 876.32 900.92 905.33 912.48 955.42 1004.03 1014.73 1017.75 1030.20 1050.36 1085.07 1094.10 1101.85 1120.89 1182.72 1199.02 1220.58 1240.39 1251.06 1317.39 1326.89 1350.38 1364.12 1392.10 1402.70 1405.03 1412.14 1431.21 1441.35 1461.10 1461.72 1482.35 1519.30 1527.85 1555.14 1606.17 1612.75 1646.90 1673.97 1698.03 1702.35 1717.24 1718.47 1745.88 1747.63 1750.77 1763.80 1772.81 1805.04 1829.49 1852.23 1900.41 1954.77 1972.80 1974.24 1976.04 2087.77 2117.58 2141.28 2144.75 2149.27 2167.68 2174.18 2176.13 2185.32 2191.70 2196.71 2221.78 2223.88 2311.33 2348.61 2357.96 2383.08 2385.72 2450.71 2562.57 2827.72 4404.72 4423.74 4494.70 4507.07 4524.31 4530.44 4531.48 4553.04 4562.60 4564.52 4580.62 4580.83 4583.20 4597.10 4597.54 4609.43 4613.08 4620.44 4634.33 4661.05 Zero-point correction= 0.365238 (Hartree/Particle) Thermal correction to Energy= 0.389956 Thermal correction to Enthalpy= 0.390901 Thermal correction to Gibbs Free Energy= 0.307745 Sum of electronic and zero-point Energies= -1150.758343 Sum of electronic and thermal Energies= -1150.733625 Sum of electronic and thermal Enthalpies= -1150.732681 Sum of electronic and thermal Free Energies= -1150.815836 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 244.701 90.884 175.015 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.436 Rotational 0.889 2.981 35.132 Vibrational 242.924 84.923 96.447 Vibration 1 0.593 1.986 6.879 Vibration 2 0.594 1.983 5.723 Vibration 3 0.594 1.981 5.330 Vibration 4 0.594 1.981 5.221 Vibration 5 0.595 1.979 4.917 Vibration 6 0.596 1.975 4.559 Vibration 7 0.597 1.974 4.483 Vibration 8 0.599 1.966 4.043 Vibration 9 0.600 1.961 3.822 Vibration 10 0.601 1.958 3.701 Vibration 11 0.605 1.946 3.369 Vibration 12 0.607 1.937 3.193 Vibration 13 0.609 1.932 3.091 Vibration 14 0.615 1.914 2.818 Vibration 15 0.619 1.901 2.652 Vibration 16 0.621 1.894 2.577 Vibration 17 0.623 1.887 2.508 Vibration 18 0.641 1.829 2.062 Vibration 19 0.646 1.815 1.985 Vibration 20 0.659 1.775 1.783 Vibration 21 0.676 1.723 1.576 Vibration 22 0.694 1.670 1.407 Vibration 23 0.702 1.645 1.336 Vibration 24 0.719 1.598 1.218 Vibration 25 0.729 1.571 1.157 Vibration 26 0.746 1.524 1.061 Vibration 27 0.765 1.473 0.968 Vibration 28 0.776 1.445 0.921 Vibration 29 0.781 1.431 0.898 Vibration 30 0.799 1.387 0.832 Vibration 31 0.824 1.324 0.748 Vibration 32 0.858 1.244 0.652 Vibration 33 0.880 1.195 0.599 Vibration 34 0.902 1.146 0.550 Vibration 35 0.968 1.013 0.434 Q Log10(Q) Ln(Q) Total Bot 0.279942-141 -141.552932 -325.937670 Total V=0 0.278519D+27 26.444855 60.891529 Vib (Bot) 0.103152-156 -156.986524 -361.474829 Vib (Bot) 1 0.117171D+02 1.068821 2.461052 Vib (Bot) 2 0.653895D+01 0.815508 1.877776 Vib (Bot) 3 0.536048D+01 0.729204 1.679054 Vib (Bot) 4 0.507436D+01 0.705381 1.624201 Vib (Bot) 5 0.434868D+01 0.638357 1.469872 Vib (Bot) 6 0.362460D+01 0.559260 1.287744 Vib (Bot) 7 0.348658D+01 0.542400 1.248922 Vib (Bot) 8 0.278420D+01 0.444700 1.023959 Vib (Bot) 9 0.248389D+01 0.395132 0.909824 Vib (Bot) 10 0.233304D+01 0.367922 0.847173 Vib (Bot) 11 0.196219D+01 0.292742 0.674063 Vib (Bot) 12 0.178870D+01 0.252537 0.581488 Vib (Bot) 13 0.169452D+01 0.229046 0.527398 Vib (Bot) 14 0.146326D+01 0.165322 0.380668 Vib (Bot) 15 0.133678D+01 0.126060 0.290264 Vib (Bot) 16 0.128296D+01 0.108212 0.249168 Vib (Bot) 17 0.123449D+01 0.091486 0.210654 Vib (Bot) 18 0.956003D+00 -0.019541 -0.044995 Vib (Bot) 19 0.913023D+00 -0.039518 -0.090994 Vib (Bot) 20 0.806764D+00 -0.093254 -0.214725 Vib (Bot) 21 0.706360D+00 -0.150974 -0.347631 Vib (Bot) 22 0.629765D+00 -0.200821 -0.462408 Vib (Bot) 23 0.598738D+00 -0.222763 -0.512931 Vib (Bot) 24 0.548772D+00 -0.260608 -0.600073 Vib (Bot) 25 0.523307D+00 -0.281244 -0.647588 Vib (Bot) 26 0.484352D+00 -0.314839 -0.724944 Vib (Bot) 27 0.447530D+00 -0.349178 -0.804012 Vib (Bot) 28 0.429363D+00 -0.367175 -0.845452 Vib (Bot) 29 0.420599D+00 -0.376132 -0.866076 Vib (Bot) 30 0.394847D+00 -0.403571 -0.929256 Vib (Bot) 31 0.362675D+00 -0.440482 -1.014248 Vib (Bot) 32 0.326221D+00 -0.486488 -1.120181 Vib (Bot) 33 0.306265D+00 -0.513903 -1.183305 Vib (Bot) 34 0.287513D+00 -0.541342 -1.246486 Vib (Bot) 35 0.242868D+00 -0.614630 -1.415239 Vib (V=0) 0.102627D+12 11.011263 25.354370 Vib (V=0) 1 0.122278D+02 1.087348 2.503711 Vib (V=0) 2 0.705803D+01 0.848684 1.954166 Vib (V=0) 3 0.588375D+01 0.769654 1.772194 Vib (V=0) 4 0.559894D+01 0.748105 1.722576 Vib (V=0) 5 0.487733D+01 0.688182 1.584597 Vib (V=0) 6 0.415892D+01 0.618981 1.425256 Vib (V=0) 7 0.402225D+01 0.604469 1.391842 Vib (V=0) 8 0.332874D+01 0.522279 1.202592 Vib (V=0) 9 0.303371D+01 0.481974 1.109787 Vib (V=0) 10 0.288602D+01 0.460299 1.059878 Vib (V=0) 11 0.252490D+01 0.402244 0.926200 Vib (V=0) 12 0.235727D+01 0.372409 0.857503 Vib (V=0) 13 0.226675D+01 0.355403 0.818345 Vib (V=0) 14 0.204633D+01 0.310976 0.716048 Vib (V=0) 15 0.192723D+01 0.284933 0.656083 Vib (V=0) 16 0.187695D+01 0.273452 0.629646 Vib (V=0) 17 0.183190D+01 0.262901 0.605353 Vib (V=0) 18 0.157886D+01 0.198344 0.456704 Vib (V=0) 19 0.154097D+01 0.187793 0.432410 Vib (V=0) 20 0.144914D+01 0.161110 0.370971 Vib (V=0) 21 0.136542D+01 0.135265 0.311459 Vib (V=0) 22 0.130412D+01 0.115317 0.265526 Vib (V=0) 23 0.128006D+01 0.107229 0.246904 Vib (V=0) 24 0.124239D+01 0.094260 0.217041 Vib (V=0) 25 0.122377D+01 0.087701 0.201940 Vib (V=0) 26 0.119613D+01 0.077778 0.179091 Vib (V=0) 27 0.117103D+01 0.068569 0.157885 Vib (V=0) 28 0.115905D+01 0.064104 0.147605 Vib (V=0) 29 0.115338D+01 0.061972 0.142695 Vib (V=0) 30 0.113711D+01 0.055801 0.128487 Vib (V=0) 31 0.111768D+01 0.048319 0.111259 Vib (V=0) 32 0.109701D+01 0.040210 0.092588 Vib (V=0) 33 0.108634D+01 0.035967 0.082817 Vib (V=0) 34 0.107677D+01 0.032123 0.073966 Vib (V=0) 35 0.105586D+01 0.023608 0.054359 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.255316D+09 8.407078 19.358012 Rotational 0.106295D+08 7.026515 16.179148 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011574 -0.000008080 0.000004901 2 6 -0.000013739 0.000015484 -0.000002493 3 6 0.000001858 -0.000006325 0.000008650 4 6 -0.000021782 0.000009544 0.000023670 5 6 0.000004033 -0.000012076 -0.000003671 6 6 -0.000003620 0.000010120 0.000000550 7 6 0.000001598 0.000000263 0.000000537 8 8 0.000000802 0.000000607 -0.000002004 9 8 0.000000089 0.000002709 -0.000002272 10 6 0.000001454 -0.000001963 0.000000704 11 1 0.000000600 -0.000000003 -0.000001227 12 1 0.000000019 0.000001457 -0.000001745 13 1 0.000001321 0.000000513 -0.000002431 14 6 -0.000001818 0.000002280 0.000001120 15 8 0.000000788 0.000000183 -0.000000994 16 8 0.000000820 -0.000001103 -0.000005359 17 6 0.000000000 0.000001743 0.000006760 18 1 0.000000761 -0.000000169 0.000000254 19 1 0.000001228 -0.000001607 0.000000134 20 1 0.000000666 -0.000000456 -0.000002393 21 1 0.000005668 0.000000294 -0.000005907 22 6 0.000008700 -0.000005391 -0.000018409 23 6 0.000001521 -0.000000066 0.000004085 24 6 -0.000000034 0.000000418 0.000003088 25 6 -0.000000765 -0.000000277 0.000000509 26 6 -0.000000760 -0.000000326 -0.000000699 27 6 -0.000000309 -0.000000261 0.000004857 28 1 -0.000000342 -0.000000244 -0.000001191 29 1 -0.000000425 -0.000000079 0.000002153 30 1 -0.000000520 -0.000000174 0.000001461 31 1 -0.000000651 -0.000000305 0.000000239 32 1 -0.000000468 -0.000000406 0.000001412 33 1 0.000002879 -0.000003265 -0.000004869 34 1 0.000003703 -0.000005342 -0.000003810 35 1 -0.000000064 -0.000000838 -0.000002397 36 6 -0.000004085 -0.000003869 -0.000011764 37 6 0.000000484 0.000001139 -0.000000884 38 6 0.000000513 0.000000170 0.000000197 39 6 0.000000397 -0.000000479 -0.000000187 40 6 -0.000000029 -0.000000315 0.000001129 41 6 0.000000707 0.000003160 0.000004703 42 1 0.000000104 -0.000000258 0.000000122 43 1 0.000000251 0.000000127 -0.000000332 44 1 0.000000156 0.000000533 0.000000898 45 1 -0.000000171 0.000000715 0.000000347 46 1 -0.000003113 0.000002220 0.000002558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023670 RMS 0.000004853 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009258 RMS 0.000002121 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01797 0.00037 0.00178 0.00214 0.00227 Eigenvalues --- 0.00274 0.00379 0.00534 0.00763 0.00904 Eigenvalues --- 0.01081 0.01171 0.01634 0.01661 0.01722 Eigenvalues --- 0.01727 0.01727 0.01783 0.01797 0.01800 Eigenvalues --- 0.01924 0.01991 0.02088 0.02139 0.02180 Eigenvalues --- 0.02254 0.02304 0.02424 0.02492 0.02528 Eigenvalues --- 0.02651 0.02665 0.02734 0.02755 0.02803 Eigenvalues --- 0.02851 0.02983 0.03454 0.04599 0.05826 Eigenvalues --- 0.06606 0.06828 0.07090 0.07510 0.08618 Eigenvalues --- 0.08662 0.08738 0.08893 0.08944 0.09473 Eigenvalues --- 0.11044 0.11066 0.11637 0.11727 0.12111 Eigenvalues --- 0.12147 0.12462 0.12545 0.12959 0.13032 Eigenvalues --- 0.13073 0.13210 0.13602 0.13681 0.13971 Eigenvalues --- 0.15221 0.16799 0.18395 0.18634 0.18790 Eigenvalues --- 0.18914 0.18966 0.19032 0.19294 0.19347 Eigenvalues --- 0.19497 0.19520 0.19625 0.19851 0.23062 Eigenvalues --- 0.24470 0.24514 0.25995 0.26441 0.27721 Eigenvalues --- 0.28375 0.29283 0.30208 0.32398 0.33275 Eigenvalues --- 0.33711 0.34208 0.34304 0.34563 0.34669 Eigenvalues --- 0.34938 0.34992 0.35087 0.35207 0.35235 Eigenvalues --- 0.35715 0.35898 0.35963 0.35969 0.35997 Eigenvalues --- 0.36188 0.36263 0.36293 0.36533 0.36924 Eigenvalues --- 0.37167 0.37325 0.38693 0.39841 0.40173 Eigenvalues --- 0.41802 0.41811 0.42049 0.42311 0.43468 Eigenvalues --- 0.46090 0.46494 0.46839 0.47094 0.47323 Eigenvalues --- 0.47711 0.49407 0.51169 0.51373 0.74612 Eigenvalues --- 0.79729 0.85629 Eigenvectors required to have negative eigenvalues: R2 R9 D13 A24 D14 1 -0.75027 -0.22695 0.21147 -0.20649 0.20159 D5 D6 D23 A23 R1 1 -0.19982 -0.16615 0.12696 0.12342 0.11540 Angle between quadratic step and forces= 63.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043371 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69127 0.00000 0.00000 -0.00000 -0.00000 2.69127 R2 3.51419 -0.00000 0.00000 -0.00021 -0.00021 3.51398 R3 2.05787 0.00000 0.00000 0.00001 0.00001 2.05788 R4 2.85821 0.00000 0.00000 0.00000 0.00000 2.85822 R5 2.67783 0.00001 0.00000 0.00007 0.00007 2.67789 R6 2.05847 0.00000 0.00000 0.00001 0.00001 2.05847 R7 2.59900 0.00000 0.00000 -0.00003 -0.00003 2.59897 R8 2.06216 -0.00000 0.00000 -0.00001 -0.00001 2.06216 R9 6.54277 0.00001 0.00000 0.00201 0.00201 6.54478 R10 2.06128 0.00000 0.00000 0.00000 0.00000 2.06128 R11 2.74750 0.00000 0.00000 0.00001 0.00001 2.74751 R12 2.39395 0.00000 0.00000 0.00004 0.00004 2.39399 R13 2.67100 0.00000 0.00000 0.00001 0.00001 2.67101 R14 2.81528 -0.00000 0.00000 0.00003 0.00003 2.81531 R15 2.29794 -0.00000 0.00000 0.00001 0.00001 2.29794 R16 2.54377 0.00000 0.00000 -0.00000 -0.00000 2.54377 R17 2.71674 0.00000 0.00000 -0.00000 -0.00000 2.71674 R18 2.06019 0.00000 0.00000 0.00000 0.00000 2.06020 R19 2.06605 -0.00000 0.00000 -0.00001 -0.00001 2.06604 R20 2.06594 0.00000 0.00000 0.00001 0.00001 2.06595 R21 2.32083 0.00000 0.00000 0.00000 0.00000 2.32084 R22 2.58005 0.00000 0.00000 -0.00000 -0.00000 2.58005 R23 2.70619 0.00000 0.00000 0.00001 0.00001 2.70619 R24 2.06181 0.00000 0.00000 -0.00000 -0.00000 2.06181 R25 2.06622 0.00000 0.00000 0.00002 0.00002 2.06623 R26 2.06961 -0.00000 0.00000 -0.00002 -0.00002 2.06960 R27 2.66440 -0.00000 0.00000 -0.00001 -0.00001 2.66439 R28 2.66528 0.00000 0.00000 -0.00000 -0.00000 2.66528 R29 2.62711 0.00000 0.00000 0.00000 0.00000 2.62712 R30 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R31 2.64146 -0.00000 0.00000 -0.00000 -0.00000 2.64146 R32 2.05249 0.00000 0.00000 -0.00000 -0.00000 2.05249 R33 2.64126 -0.00000 0.00000 0.00000 0.00000 2.64126 R34 2.05359 -0.00000 0.00000 -0.00000 -0.00000 2.05359 R35 2.62857 0.00000 0.00000 -0.00000 -0.00000 2.62857 R36 2.05318 0.00000 0.00000 -0.00000 -0.00000 2.05318 R37 2.05311 -0.00000 0.00000 0.00000 0.00000 2.05311 R38 2.64604 -0.00000 0.00000 -0.00001 -0.00001 2.64603 R39 2.65797 -0.00000 0.00000 -0.00000 -0.00000 2.65797 R40 2.63785 -0.00000 0.00000 0.00000 0.00000 2.63785 R41 2.04714 -0.00000 0.00000 -0.00000 -0.00000 2.04714 R42 2.63533 -0.00000 0.00000 -0.00000 -0.00000 2.63533 R43 2.05319 -0.00000 0.00000 -0.00000 -0.00000 2.05319 R44 2.63751 -0.00000 0.00000 0.00000 0.00000 2.63751 R45 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 R46 2.63387 -0.00000 0.00000 -0.00000 -0.00000 2.63387 R47 2.05434 -0.00000 0.00000 0.00000 0.00000 2.05434 R48 2.05575 0.00000 0.00000 0.00000 0.00000 2.05575 A1 1.71276 -0.00000 0.00000 0.00011 0.00011 1.71287 A2 1.89367 -0.00000 0.00000 -0.00003 -0.00003 1.89364 A3 2.27301 0.00000 0.00000 -0.00004 -0.00004 2.27296 A4 1.71551 -0.00000 0.00000 -0.00014 -0.00014 1.71538 A5 1.88898 0.00000 0.00000 0.00012 0.00012 1.88910 A6 1.89253 -0.00000 0.00000 -0.00003 -0.00003 1.89250 A7 2.29417 0.00000 0.00000 0.00006 0.00006 2.29423 A8 1.95294 -0.00000 0.00000 -0.00005 -0.00005 1.95289 A9 1.97413 -0.00000 0.00000 -0.00006 -0.00006 1.97407 A10 2.31680 -0.00000 0.00000 0.00004 0.00004 2.31684 A11 1.96624 0.00000 0.00000 -0.00002 -0.00002 1.96621 A12 1.98969 0.00000 0.00000 -0.00001 -0.00001 1.98968 A13 1.20284 -0.00000 0.00000 -0.00027 -0.00027 1.20256 A14 2.00089 -0.00000 0.00000 0.00001 0.00001 2.00090 A15 2.28830 0.00001 0.00000 0.00009 0.00009 2.28839 A16 1.80912 -0.00000 0.00000 0.00007 0.00007 1.80919 A17 1.84662 0.00000 0.00000 -0.00017 -0.00017 1.84645 A18 1.98527 -0.00001 0.00000 -0.00004 -0.00004 1.98524 A19 1.66376 -0.00000 0.00000 -0.00034 -0.00034 1.66342 A20 1.31305 0.00000 0.00000 -0.00017 -0.00017 1.31289 A21 2.96241 -0.00000 0.00000 -0.00054 -0.00054 2.96187 A22 2.13513 0.00001 0.00000 0.00017 0.00017 2.13530 A23 1.85810 -0.00000 0.00000 0.00001 0.00001 1.85811 A24 2.28600 -0.00000 0.00000 -0.00017 -0.00017 2.28583 A25 2.18885 0.00000 0.00000 0.00002 0.00002 2.18886 A26 1.93869 0.00000 0.00000 0.00001 0.00001 1.93869 A27 2.15545 -0.00000 0.00000 -0.00002 -0.00002 2.15543 A28 2.00678 0.00000 0.00000 0.00000 0.00000 2.00678 A29 1.83659 0.00000 0.00000 0.00000 0.00000 1.83659 A30 1.93066 0.00000 0.00000 0.00002 0.00002 1.93068 A31 1.93073 0.00000 0.00000 -0.00001 -0.00001 1.93072 A32 1.93124 -0.00000 0.00000 0.00002 0.00002 1.93126 A33 1.93129 -0.00000 0.00000 -0.00003 -0.00003 1.93127 A34 1.90298 -0.00000 0.00000 -0.00000 -0.00000 1.90298 A35 2.18059 -0.00000 0.00000 -0.00000 -0.00000 2.18059 A36 1.94968 0.00000 0.00000 0.00001 0.00001 1.94970 A37 2.15209 -0.00000 0.00000 -0.00001 -0.00001 2.15208 A38 2.00271 0.00000 0.00000 0.00000 0.00000 2.00271 A39 1.83969 0.00000 0.00000 -0.00000 -0.00000 1.83969 A40 1.93847 0.00000 0.00000 -0.00001 -0.00001 1.93846 A41 1.93838 0.00000 0.00000 0.00002 0.00002 1.93840 A42 1.92892 -0.00000 0.00000 -0.00004 -0.00004 1.92888 A43 1.92223 0.00000 0.00000 0.00004 0.00004 1.92227 A44 1.89612 -0.00000 0.00000 -0.00001 -0.00001 1.89611 A45 2.12442 0.00000 0.00000 -0.00002 -0.00002 2.12440 A46 2.08502 -0.00000 0.00000 0.00000 0.00000 2.08503 A47 2.06887 -0.00000 0.00000 0.00000 0.00000 2.06887 A48 2.10459 0.00000 0.00000 0.00000 0.00000 2.10460 A49 2.07952 -0.00000 0.00000 -0.00000 -0.00000 2.07952 A50 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09863 A51 2.09780 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A52 2.08910 0.00000 0.00000 0.00000 0.00000 2.08911 A53 2.09628 0.00000 0.00000 0.00000 0.00000 2.09629 A54 2.09327 -0.00000 0.00000 -0.00000 -0.00000 2.09327 A55 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A56 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A57 2.09495 0.00000 0.00000 0.00000 0.00000 2.09495 A58 2.09716 0.00000 0.00000 0.00000 0.00000 2.09716 A59 2.09104 -0.00000 0.00000 -0.00000 -0.00000 2.09104 A60 2.10649 0.00000 0.00000 -0.00000 -0.00000 2.10649 A61 2.08113 0.00000 0.00000 0.00001 0.00001 2.08113 A62 2.09508 -0.00000 0.00000 -0.00000 -0.00000 2.09508 A63 2.20959 0.00000 0.00000 -0.00003 -0.00003 2.20956 A64 2.00907 -0.00000 0.00000 0.00002 0.00002 2.00909 A65 2.06260 -0.00000 0.00000 0.00001 0.00001 2.06261 A66 2.10286 0.00000 0.00000 -0.00000 -0.00000 2.10285 A67 2.11179 -0.00000 0.00000 -0.00002 -0.00002 2.11177 A68 2.06847 0.00000 0.00000 0.00002 0.00002 2.06849 A69 2.10862 -0.00000 0.00000 -0.00001 -0.00001 2.10861 A70 2.07696 0.00000 0.00000 0.00001 0.00001 2.07697 A71 2.09761 -0.00000 0.00000 -0.00000 -0.00000 2.09760 A72 2.08207 -0.00000 0.00000 0.00000 0.00000 2.08207 A73 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A74 2.10004 0.00000 0.00000 -0.00000 -0.00000 2.10003 A75 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A76 2.10126 -0.00000 0.00000 -0.00000 -0.00000 2.10126 A77 2.08912 0.00000 0.00000 0.00000 0.00000 2.08913 A78 2.11727 0.00000 0.00000 -0.00001 -0.00001 2.11726 A79 2.08147 -0.00000 0.00000 0.00000 0.00000 2.08147 A80 2.08444 0.00000 0.00000 0.00001 0.00001 2.08445 D1 1.23832 -0.00000 0.00000 0.00029 0.00029 1.23861 D2 -1.49853 0.00000 0.00000 0.00045 0.00045 -1.49808 D3 3.01194 -0.00000 0.00000 0.00018 0.00018 3.01212 D4 0.27509 0.00000 0.00000 0.00033 0.00033 0.27542 D5 -0.89685 -0.00001 0.00000 0.00002 0.00002 -0.89682 D6 2.64949 -0.00000 0.00000 0.00018 0.00018 2.64967 D7 -1.21573 0.00000 0.00000 -0.00006 -0.00006 -1.21579 D8 1.84010 -0.00000 0.00000 -0.00001 -0.00001 1.84009 D9 -3.13848 0.00000 0.00000 -0.00003 -0.00003 -3.13851 D10 -0.08265 0.00000 0.00000 0.00002 0.00002 -0.08263 D11 1.17930 0.00001 0.00000 0.00002 0.00002 1.17933 D12 -2.04805 0.00001 0.00000 0.00007 0.00007 -2.04798 D13 1.48580 0.00000 0.00000 0.00031 0.00031 1.48611 D14 -1.72424 0.00000 0.00000 0.00037 0.00037 -1.72387 D15 -0.57860 -0.00000 0.00000 0.00004 0.00004 -0.57857 D16 2.49454 0.00000 0.00000 0.00010 0.00010 2.49464 D17 -2.42262 0.00000 0.00000 0.00015 0.00015 -2.42247 D18 0.65053 0.00000 0.00000 0.00022 0.00022 0.65074 D19 0.44734 -0.00000 0.00000 0.00016 0.00016 0.44750 D20 -2.52631 0.00000 0.00000 0.00013 0.00013 -2.52618 D21 -3.10277 -0.00001 0.00000 0.00000 0.00000 -3.10277 D22 0.20677 -0.00000 0.00000 -0.00003 -0.00003 0.20673 D23 -1.08717 0.00000 0.00000 -0.00006 -0.00006 -1.08724 D24 -2.75966 0.00000 0.00000 -0.00003 -0.00003 -2.75969 D25 0.53461 -0.00000 0.00000 -0.00056 -0.00056 0.53405 D26 1.88475 -0.00000 0.00000 -0.00003 -0.00003 1.88472 D27 0.21227 0.00000 0.00000 0.00001 0.00001 0.21227 D28 -2.77665 -0.00001 0.00000 -0.00053 -0.00053 -2.77717 D29 0.62605 0.00000 0.00000 0.00016 0.00016 0.62622 D30 -2.58711 0.00000 0.00000 -0.00002 -0.00002 -2.58713 D31 2.57178 0.00000 0.00000 0.00012 0.00012 2.57190 D32 -0.64138 0.00000 0.00000 -0.00007 -0.00006 -0.64145 D33 -1.61762 -0.00001 0.00000 0.00003 0.00003 -1.61759 D34 1.45240 -0.00001 0.00000 -0.00015 -0.00015 1.45225 D35 0.50219 0.00001 0.00000 0.00067 0.00067 0.50286 D36 -2.74692 0.00000 0.00000 0.00051 0.00051 -2.74641 D37 1.82115 0.00001 0.00000 0.00017 0.00017 1.82133 D38 -1.42795 0.00000 0.00000 0.00002 0.00002 -1.42794 D39 -2.48780 -0.00000 0.00000 0.00014 0.00014 -2.48766 D40 0.54628 -0.00000 0.00000 -0.00002 -0.00002 0.54626 D41 0.40344 0.00000 0.00000 -0.00005 -0.00005 0.40339 D42 -2.62914 0.00000 0.00000 -0.00013 -0.00013 -2.62926 D43 0.00499 -0.00000 0.00000 0.00014 0.00014 0.00513 D44 -3.02758 -0.00000 0.00000 0.00006 0.00006 -3.02752 D45 -1.65733 -0.00000 0.00000 -0.00007 -0.00007 -1.65740 D46 1.52675 -0.00000 0.00000 -0.00001 -0.00001 1.52674 D47 -1.24635 0.00000 0.00000 -0.00023 -0.00023 -1.24658 D48 1.93773 -0.00000 0.00000 -0.00017 -0.00017 1.93756 D49 -0.35335 0.00000 0.00000 0.00044 0.00044 -0.35291 D50 2.80925 0.00000 0.00000 0.00043 0.00043 2.80967 D51 2.69224 0.00000 0.00000 0.00052 0.00052 2.69276 D52 -0.42836 0.00000 0.00000 0.00051 0.00051 -0.42785 D53 3.11938 -0.00000 0.00000 -0.00002 -0.00002 3.11936 D54 -0.00169 -0.00000 0.00000 -0.00003 -0.00003 -0.00172 D55 3.12935 0.00000 0.00000 0.00066 0.00066 3.13000 D56 -1.06754 0.00000 0.00000 0.00069 0.00069 -1.06685 D57 1.04295 0.00000 0.00000 0.00069 0.00069 1.04365 D58 3.09437 0.00000 0.00000 0.00003 0.00003 3.09440 D59 -0.00555 0.00000 0.00000 0.00009 0.00009 -0.00546 D60 -3.06270 -0.00000 0.00000 -0.00101 -0.00101 -3.06371 D61 -0.97319 -0.00000 0.00000 -0.00106 -0.00106 -0.97425 D62 1.13903 -0.00000 0.00000 -0.00107 -0.00107 1.13796 D63 3.04286 -0.00000 0.00000 -0.00012 -0.00012 3.04274 D64 -0.06680 -0.00000 0.00000 -0.00010 -0.00010 -0.06690 D65 0.00782 0.00000 0.00000 0.00003 0.00003 0.00785 D66 -3.10184 0.00000 0.00000 0.00005 0.00005 -3.10179 D67 -3.06561 0.00000 0.00000 0.00010 0.00010 -3.06550 D68 0.10928 0.00000 0.00000 0.00014 0.00014 0.10942 D69 -0.02810 -0.00000 0.00000 -0.00005 -0.00005 -0.02816 D70 -3.13640 -0.00000 0.00000 -0.00002 -0.00002 -3.13642 D71 0.01138 0.00000 0.00000 -0.00001 -0.00001 0.01138 D72 -3.13146 0.00000 0.00000 -0.00001 -0.00001 -3.13147 D73 3.12069 -0.00000 0.00000 -0.00002 -0.00002 3.12067 D74 -0.02215 -0.00000 0.00000 -0.00003 -0.00003 -0.02218 D75 -0.01071 -0.00000 0.00000 -0.00001 -0.00001 -0.01071 D76 3.14069 0.00000 0.00000 0.00001 0.00001 3.14069 D77 3.13214 -0.00000 0.00000 -0.00000 -0.00000 3.13214 D78 0.00035 0.00000 0.00000 0.00001 0.00001 0.00036 D79 -0.00948 -0.00000 0.00000 -0.00001 -0.00001 -0.00949 D80 3.14121 0.00000 0.00000 0.00003 0.00003 3.14123 D81 3.12231 -0.00000 0.00000 -0.00002 -0.00002 3.12229 D82 -0.01019 0.00000 0.00000 0.00001 0.00001 -0.01017 D83 0.02912 0.00000 0.00000 0.00004 0.00004 0.02916 D84 3.13715 0.00000 0.00000 0.00001 0.00001 3.13716 D85 -3.12154 -0.00000 0.00000 0.00000 0.00000 -3.12154 D86 -0.01350 -0.00000 0.00000 -0.00003 -0.00003 -0.01354 D87 3.08497 -0.00000 0.00000 -0.00002 -0.00002 3.08495 D88 -0.04384 -0.00000 0.00000 -0.00006 -0.00006 -0.04390 D89 0.01369 -0.00000 0.00000 -0.00009 -0.00009 0.01360 D90 -3.11512 -0.00000 0.00000 -0.00013 -0.00013 -3.11525 D91 -3.10677 0.00000 0.00000 0.00004 0.00004 -3.10673 D92 0.03585 -0.00000 0.00000 -0.00000 -0.00000 0.03585 D93 -0.02751 0.00000 0.00000 0.00010 0.00010 -0.02741 D94 3.11511 0.00000 0.00000 0.00005 0.00005 3.11516 D95 0.00346 0.00000 0.00000 0.00002 0.00002 0.00348 D96 -3.13793 0.00000 0.00000 0.00002 0.00002 -3.13791 D97 3.13259 0.00000 0.00000 0.00006 0.00006 3.13265 D98 -0.00881 0.00000 0.00000 0.00006 0.00006 -0.00875 D99 -0.00739 0.00000 0.00000 0.00004 0.00004 -0.00735 D100 -3.13813 -0.00000 0.00000 0.00001 0.00001 -3.13813 D101 3.13400 0.00000 0.00000 0.00004 0.00004 3.13404 D102 0.00326 0.00000 0.00000 0.00001 0.00001 0.00327 D103 -0.00618 -0.00000 0.00000 -0.00003 -0.00003 -0.00621 D104 -3.12915 -0.00000 0.00000 -0.00002 -0.00002 -3.12917 D105 3.12457 0.00000 0.00000 0.00000 0.00000 3.12457 D106 0.00160 0.00000 0.00000 0.00001 0.00001 0.00160 D107 0.02400 -0.00000 0.00000 -0.00004 -0.00004 0.02396 D108 -3.11862 0.00000 0.00000 0.00000 0.00000 -3.11861 D109 -3.13608 -0.00000 0.00000 -0.00004 -0.00004 -3.13612 D110 0.00449 -0.00000 0.00000 -0.00000 -0.00000 0.00448 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002132 0.001800 NO RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-2.600837D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4242 -DE/DX = 0.0 ! ! R2 R(1,6) 1.8595 -DE/DX = 0.0 ! ! R3 R(1,35) 1.089 -DE/DX = 0.0 ! ! R4 R(1,36) 1.5125 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4171 -DE/DX = 0.0 ! ! R6 R(2,34) 1.0893 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3753 -DE/DX = 0.0 ! ! R8 R(3,33) 1.0912 -DE/DX = 0.0 ! ! R9 R(4,5) 3.4634 -DE/DX = 0.0 ! ! R10 R(4,21) 1.0908 -DE/DX = 0.0 ! ! R11 R(4,22) 1.4539 -DE/DX = 0.0 ! ! R12 R(5,6) 1.2668 -DE/DX = 0.0 ! ! R13 R(5,14) 1.4134 -DE/DX = 0.0 ! ! R14 R(6,7) 1.4898 -DE/DX = 0.0 ! ! R15 R(7,8) 1.216 -DE/DX = 0.0 ! ! R16 R(7,9) 1.3461 -DE/DX = 0.0 ! ! R17 R(9,10) 1.4376 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0902 -DE/DX = 0.0 ! ! R19 R(10,12) 1.0933 -DE/DX = 0.0 ! ! R20 R(10,13) 1.0933 -DE/DX = 0.0 ! ! R21 R(14,15) 1.2281 -DE/DX = 0.0 ! ! R22 R(14,16) 1.3653 -DE/DX = 0.0 ! ! R23 R(16,17) 1.4321 -DE/DX = 0.0 ! ! R24 R(17,18) 1.0911 -DE/DX = 0.0 ! ! R25 R(17,19) 1.0934 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0952 -DE/DX = 0.0 ! ! R27 R(22,23) 1.4099 -DE/DX = 0.0 ! ! R28 R(22,27) 1.4104 -DE/DX = 0.0 ! ! R29 R(23,24) 1.3902 -DE/DX = 0.0 ! ! R30 R(23,32) 1.0849 -DE/DX = 0.0 ! ! R31 R(24,25) 1.3978 -DE/DX = 0.0 ! ! R32 R(24,31) 1.0861 -DE/DX = 0.0 ! ! R33 R(25,26) 1.3977 -DE/DX = 0.0 ! ! R34 R(25,30) 1.0867 -DE/DX = 0.0 ! ! R35 R(26,27) 1.391 -DE/DX = 0.0 ! ! R36 R(26,29) 1.0865 -DE/DX = 0.0 ! ! R37 R(27,28) 1.0865 -DE/DX = 0.0 ! ! R38 R(36,37) 1.4002 -DE/DX = 0.0 ! ! R39 R(36,41) 1.4065 -DE/DX = 0.0 ! ! R40 R(37,38) 1.3959 -DE/DX = 0.0 ! ! R41 R(37,46) 1.0833 -DE/DX = 0.0 ! ! R42 R(38,39) 1.3946 -DE/DX = 0.0 ! ! R43 R(38,45) 1.0865 -DE/DX = 0.0 ! ! R44 R(39,40) 1.3957 -DE/DX = 0.0 ! ! R45 R(39,44) 1.087 -DE/DX = 0.0 ! ! R46 R(40,41) 1.3938 -DE/DX = 0.0 ! ! R47 R(40,43) 1.0871 -DE/DX = 0.0 ! ! R48 R(41,42) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,6) 98.1402 -DE/DX = 0.0 ! ! A2 A(2,1,35) 108.4979 -DE/DX = 0.0 ! ! A3 A(2,1,36) 130.2313 -DE/DX = 0.0 ! ! A4 A(6,1,35) 98.2838 -DE/DX = 0.0 ! ! A5 A(6,1,36) 108.2376 -DE/DX = 0.0 ! ! A6 A(35,1,36) 108.4324 -DE/DX = 0.0 ! ! A7 A(1,2,3) 131.4496 -DE/DX = 0.0 ! ! A8 A(1,2,34) 111.8921 -DE/DX = 0.0 ! ! A9 A(3,2,34) 113.106 -DE/DX = 0.0 ! ! A10 A(2,3,4) 132.7449 -DE/DX = 0.0 ! ! A11 A(2,3,33) 112.6556 -DE/DX = 0.0 ! ! A12 A(4,3,33) 114.0003 -DE/DX = 0.0 ! ! A13 A(3,4,5) 68.9018 -DE/DX = 0.0 ! ! A14 A(3,4,21) 114.6431 -DE/DX = 0.0 ! ! A15 A(3,4,22) 131.1151 -DE/DX = 0.0 ! ! A16 A(5,4,21) 103.6592 -DE/DX = 0.0 ! ! A17 A(5,4,22) 105.7941 -DE/DX = 0.0 ! ! A18 A(21,4,22) 113.7456 -DE/DX = 0.0 ! ! A19 A(4,5,6) 95.307 -DE/DX = 0.0 ! ! A20 A(4,5,14) 75.2229 -DE/DX = 0.0 ! ! A21 A(6,5,14) 169.7028 -DE/DX = 0.0 ! ! A22 A(1,6,5) 122.3436 -DE/DX = 0.0 ! ! A23 A(1,6,7) 106.4618 -DE/DX = 0.0 ! ! A24 A(5,6,7) 130.9685 -DE/DX = 0.0 ! ! A25 A(6,7,8) 125.4126 -DE/DX = 0.0 ! ! A26 A(6,7,9) 111.079 -DE/DX = 0.0 ! ! A27 A(8,7,9) 123.4969 -DE/DX = 0.0 ! ! A28 A(7,9,10) 114.98 -DE/DX = 0.0 ! ! A29 A(9,10,11) 105.2289 -DE/DX = 0.0 ! ! A30 A(9,10,12) 110.6198 -DE/DX = 0.0 ! ! A31 A(9,10,13) 110.622 -DE/DX = 0.0 ! ! A32 A(11,10,12) 110.653 -DE/DX = 0.0 ! ! A33 A(11,10,13) 110.6535 -DE/DX = 0.0 ! ! A34 A(12,10,13) 109.0327 -DE/DX = 0.0 ! ! A35 A(5,14,15) 124.9385 -DE/DX = 0.0 ! ! A36 A(5,14,16) 111.7093 -DE/DX = 0.0 ! ! A37 A(15,14,16) 123.3049 -DE/DX = 0.0 ! ! A38 A(14,16,17) 114.7469 -DE/DX = 0.0 ! ! A39 A(16,17,18) 105.4063 -DE/DX = 0.0 ! ! A40 A(16,17,19) 111.0655 -DE/DX = 0.0 ! ! A41 A(16,17,20) 111.0623 -DE/DX = 0.0 ! ! A42 A(18,17,19) 110.5168 -DE/DX = 0.0 ! ! A43 A(18,17,20) 110.1378 -DE/DX = 0.0 ! ! A44 A(19,17,20) 108.639 -DE/DX = 0.0 ! ! A45 A(4,22,23) 121.7194 -DE/DX = 0.0 ! ! A46 A(4,22,27) 119.4632 -DE/DX = 0.0 ! ! A47 A(23,22,27) 118.5373 -DE/DX = 0.0 ! ! A48 A(22,23,24) 120.5845 -DE/DX = 0.0 ! ! A49 A(22,23,32) 119.1477 -DE/DX = 0.0 ! ! A50 A(24,23,32) 120.2424 -DE/DX = 0.0 ! ! A51 A(23,24,25) 120.1947 -DE/DX = 0.0 ! ! A52 A(23,24,31) 119.6969 -DE/DX = 0.0 ! ! A53 A(25,24,31) 120.1083 -DE/DX = 0.0 ! ! A54 A(24,25,26) 119.9354 -DE/DX = 0.0 ! ! A55 A(24,25,30) 120.0294 -DE/DX = 0.0 ! ! A56 A(26,25,30) 120.0328 -DE/DX = 0.0 ! ! A57 A(25,26,27) 120.0317 -DE/DX = 0.0 ! ! A58 A(25,26,29) 120.1585 -DE/DX = 0.0 ! ! A59 A(27,26,29) 119.8077 -DE/DX = 0.0 ! ! A60 A(22,27,26) 120.693 -DE/DX = 0.0 ! ! A61 A(22,27,28) 119.2402 -DE/DX = 0.0 ! ! A62 A(26,27,28) 120.0392 -DE/DX = 0.0 ! ! A63 A(1,36,37) 126.5984 -DE/DX = 0.0 ! ! A64 A(1,36,41) 115.1122 -DE/DX = 0.0 ! ! A65 A(37,36,41) 118.1789 -DE/DX = 0.0 ! ! A66 A(36,37,38) 120.4846 -DE/DX = 0.0 ! ! A67 A(36,37,46) 120.9955 -DE/DX = 0.0 ! ! A68 A(38,37,46) 118.516 -DE/DX = 0.0 ! ! A69 A(37,38,39) 120.8147 -DE/DX = 0.0 ! ! A70 A(37,38,45) 119.0014 -DE/DX = 0.0 ! ! A71 A(39,38,45) 120.1839 -DE/DX = 0.0 ! ! A72 A(38,39,40) 119.2938 -DE/DX = 0.0 ! ! A73 A(38,39,44) 120.3803 -DE/DX = 0.0 ! ! A74 A(40,39,44) 120.323 -DE/DX = 0.0 ! ! A75 A(39,40,41) 119.9003 -DE/DX = 0.0 ! ! A76 A(39,40,43) 120.3931 -DE/DX = 0.0 ! ! A77 A(41,40,43) 119.6981 -DE/DX = 0.0 ! ! A78 A(36,41,40) 121.3102 -DE/DX = 0.0 ! ! A79 A(36,41,42) 119.2594 -DE/DX = 0.0 ! ! A80 A(40,41,42) 119.4303 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 70.9673 -DE/DX = 0.0 ! ! D2 D(6,1,2,34) -85.8339 -DE/DX = 0.0 ! ! D3 D(35,1,2,3) 172.5817 -DE/DX = 0.0 ! ! D4 D(35,1,2,34) 15.7806 -DE/DX = 0.0 ! ! D5 D(36,1,2,3) -51.3842 -DE/DX = 0.0 ! ! D6 D(36,1,2,34) 151.8147 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -69.6599 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 105.4294 -DE/DX = 0.0 ! ! D9 D(35,1,6,5) -179.8235 -DE/DX = 0.0 ! ! D10 D(35,1,6,7) -4.7342 -DE/DX = 0.0 ! ! D11 D(36,1,6,5) 67.5704 -DE/DX = 0.0 ! ! D12 D(36,1,6,7) -117.3404 -DE/DX = 0.0 ! ! D13 D(2,1,36,37) 85.1478 -DE/DX = 0.0 ! ! D14 D(2,1,36,41) -98.7702 -DE/DX = 0.0 ! ! D15 D(6,1,36,37) -33.1494 -DE/DX = 0.0 ! ! D16 D(6,1,36,41) 142.9325 -DE/DX = 0.0 ! ! D17 D(35,1,36,37) -138.797 -DE/DX = 0.0 ! ! D18 D(35,1,36,41) 37.2849 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 25.6399 -DE/DX = 0.0 ! ! D20 D(1,2,3,33) -144.7395 -DE/DX = 0.0 ! ! D21 D(34,2,3,4) -177.7755 -DE/DX = 0.0 ! ! D22 D(34,2,3,33) 11.845 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -62.294 -DE/DX = 0.0 ! ! D24 D(2,3,4,21) -158.1183 -DE/DX = 0.0 ! ! D25 D(2,3,4,22) 30.599 -DE/DX = 0.0 ! ! D26 D(33,3,4,5) 107.9866 -DE/DX = 0.0 ! ! D27 D(33,3,4,21) 12.1623 -DE/DX = 0.0 ! ! D28 D(33,3,4,22) -159.1204 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 35.8795 -DE/DX = 0.0 ! ! D30 D(3,4,5,14) -148.2318 -DE/DX = 0.0 ! ! D31 D(21,4,5,6) 147.359 -DE/DX = 0.0 ! ! D32 D(21,4,5,14) -36.7523 -DE/DX = 0.0 ! ! D33 D(22,4,5,6) -92.6809 -DE/DX = 0.0 ! ! D34 D(22,4,5,14) 83.2077 -DE/DX = 0.0 ! ! D35 D(3,4,22,23) 28.8116 -DE/DX = 0.0 ! ! D36 D(3,4,22,27) -157.3576 -DE/DX = 0.0 ! ! D37 D(5,4,22,23) 104.3544 -DE/DX = 0.0 ! ! D38 D(5,4,22,27) -81.8148 -DE/DX = 0.0 ! ! D39 D(21,4,22,23) -142.5327 -DE/DX = 0.0 ! ! D40 D(21,4,22,27) 31.2981 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 23.1125 -DE/DX = 0.0 ! ! D42 D(4,5,6,7) -150.6457 -DE/DX = 0.0 ! ! D43 D(14,5,6,1) 0.2939 -DE/DX = 0.0 ! ! D44 D(14,5,6,7) -173.4643 -DE/DX = 0.0 ! ! D45 D(4,5,14,15) -94.9618 -DE/DX = 0.0 ! ! D46 D(4,5,14,16) 87.4758 -DE/DX = 0.0 ! ! D47 D(6,5,14,15) -71.4235 -DE/DX = 0.0 ! ! D48 D(6,5,14,16) 111.014 -DE/DX = 0.0 ! ! D49 D(1,6,7,8) -20.2201 -DE/DX = 0.0 ! ! D50 D(1,6,7,9) 160.9825 -DE/DX = 0.0 ! ! D51 D(5,6,7,8) 154.2835 -DE/DX = 0.0 ! ! D52 D(5,6,7,9) -24.5139 -DE/DX = 0.0 ! ! D53 D(6,7,9,10) 178.726 -DE/DX = 0.0 ! ! D54 D(8,7,9,10) -0.0986 -DE/DX = 0.0 ! ! D55 D(7,9,10,11) 179.3361 -DE/DX = 0.0 ! ! D56 D(7,9,10,12) -61.1261 -DE/DX = 0.0 ! ! D57 D(7,9,10,13) 59.7965 -DE/DX = 0.0 ! ! D58 D(5,14,16,17) 177.2962 -DE/DX = 0.0 ! ! D59 D(15,14,16,17) -0.313 -DE/DX = 0.0 ! ! D60 D(14,16,17,18) -175.5379 -DE/DX = 0.0 ! ! D61 D(14,16,17,19) -55.8206 -DE/DX = 0.0 ! ! D62 D(14,16,17,20) 65.2003 -DE/DX = 0.0 ! ! D63 D(4,22,23,24) 174.336 -DE/DX = 0.0 ! ! D64 D(4,22,23,32) -3.8333 -DE/DX = 0.0 ! ! D65 D(27,22,23,24) 0.45 -DE/DX = 0.0 ! ! D66 D(27,22,23,32) -177.7193 -DE/DX = 0.0 ! ! D67 D(4,22,27,26) -175.6404 -DE/DX = 0.0 ! ! D68 D(4,22,27,28) 6.2691 -DE/DX = 0.0 ! ! D69 D(23,22,27,26) -1.6132 -DE/DX = 0.0 ! ! D70 D(23,22,27,28) -179.7037 -DE/DX = 0.0 ! ! D71 D(22,23,24,25) 0.6518 -DE/DX = 0.0 ! ! D72 D(22,23,24,31) -179.4201 -DE/DX = 0.0 ! ! D73 D(32,23,24,25) 178.8011 -DE/DX = 0.0 ! ! D74 D(32,23,24,31) -1.2708 -DE/DX = 0.0 ! ! D75 D(23,24,25,26) -0.6138 -DE/DX = 0.0 ! ! D76 D(23,24,25,30) 179.9484 -DE/DX = 0.0 ! ! D77 D(31,24,25,26) 179.4584 -DE/DX = 0.0 ! ! D78 D(31,24,25,30) 0.0206 -DE/DX = 0.0 ! ! D79 D(24,25,26,27) -0.5439 -DE/DX = 0.0 ! ! D80 D(24,25,26,29) 179.9794 -DE/DX = 0.0 ! ! D81 D(30,25,26,27) 178.8938 -DE/DX = 0.0 ! ! D82 D(30,25,26,29) -0.5829 -DE/DX = 0.0 ! ! D83 D(25,26,27,22) 1.6706 -DE/DX = 0.0 ! ! D84 D(25,26,27,28) 179.7459 -DE/DX = 0.0 ! ! D85 D(29,26,27,22) -178.8508 -DE/DX = 0.0 ! ! D86 D(29,26,27,28) -0.7755 -DE/DX = 0.0 ! ! D87 D(1,36,37,38) 176.7545 -DE/DX = 0.0 ! ! D88 D(1,36,37,46) -2.5155 -DE/DX = 0.0 ! ! D89 D(41,36,37,38) 0.7794 -DE/DX = 0.0 ! ! D90 D(41,36,37,46) -178.4907 -DE/DX = 0.0 ! ! D91 D(1,36,41,40) -178.0025 -DE/DX = 0.0 ! ! D92 D(1,36,41,42) 2.0538 -DE/DX = 0.0 ! ! D93 D(37,36,41,40) -1.5705 -DE/DX = 0.0 ! ! D94 D(37,36,41,42) 178.4858 -DE/DX = 0.0 ! ! D95 D(36,37,38,39) 0.1996 -DE/DX = 0.0 ! ! D96 D(36,37,38,45) -179.7892 -DE/DX = 0.0 ! ! D97 D(46,37,38,39) 179.4875 -DE/DX = 0.0 ! ! D98 D(46,37,38,45) -0.5013 -DE/DX = 0.0 ! ! D99 D(37,38,39,40) -0.4213 -DE/DX = 0.0 ! ! D100 D(37,38,39,44) -179.8013 -DE/DX = 0.0 ! ! D101 D(45,38,39,40) 179.5674 -DE/DX = 0.0 ! ! D102 D(45,38,39,44) 0.1873 -DE/DX = 0.0 ! ! D103 D(38,39,40,41) -0.3557 -DE/DX = 0.0 ! ! D104 D(38,39,40,43) -179.2885 -DE/DX = 0.0 ! ! D105 D(44,39,40,41) 179.0247 -DE/DX = 0.0 ! ! D106 D(44,39,40,43) 0.0919 -DE/DX = 0.0 ! ! D107 D(39,40,41,36) 1.3731 -DE/DX = 0.0 ! ! D108 D(39,40,41,42) -178.6833 -DE/DX = 0.0 ! ! D109 D(43,40,41,36) -179.6867 -DE/DX = 0.0 ! ! D110 D(43,40,41,42) 0.2569 -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 0.686804D+00 0.174568D+01 0.582297D+01 x -0.187001D-01 -0.475309D-01 -0.158546D+00 y 0.131735D+00 0.334836D+00 0.111689D+01 z 0.673792D+00 0.171261D+01 0.571265D+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 0.266500D+03 0.394912D+02 0.439399D+02 aniso 0.117013D+03 0.173396D+02 0.192929D+02 xx 0.265828D+03 0.393917D+02 0.438292D+02 yx 0.615052D+01 0.911413D+00 0.101408D+01 yy 0.321913D+03 0.477026D+02 0.530763D+02 zx 0.240981D+02 0.357097D+01 0.397324D+01 zy 0.301933D+02 0.447418D+01 0.497819D+01 zz 0.211758D+03 0.313793D+02 0.349142D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.76686887 -0.27650872 -0.77934163 6 0.61792467 -1.60530940 1.55625994 6 2.45063620 -2.06569440 3.45361737 6 4.60400818 -0.79923460 4.17047204 6 5.07206925 -2.93427655 -1.99640259 6 2.76675121 -2.57403776 -2.53186745 6 1.06347144 -3.89605803 -4.34208998 8 -1.22477896 -4.01841992 -4.17047692 8 2.39284999 -5.00480531 -6.20600886 6 0.90388158 -6.37597117 -8.01807043 1 2.25866818 -7.11736359 -9.38162912 1 -0.12284836 -7.91591777 -7.09994453 1 -0.45081266 -5.12153622 -8.94505987 6 7.57193209 -3.00848471 -1.05864205 8 9.14454913 -1.32369411 -1.33181274 8 8.08267487 -5.24551085 0.12098269 6 10.62291362 -5.49847537 1.01911806 1 10.75390713 -7.41881609 1.75817394 1 11.98302000 -5.21681603 -0.51060152 1 11.02131200 -4.12914194 2.51895186 1 5.97845148 -1.94904316 5.18914961 6 5.24073398 1.87218693 4.08779690 6 3.37305790 3.76372310 4.26915400 6 4.04731982 6.29905982 4.40757715 6 6.59260608 7.00231292 4.34225017 6 8.46743011 5.15064932 4.16161977 6 7.80195686 2.60941551 4.06850443 1 9.25870628 1.17026800 3.92022280 1 10.44792140 5.68961925 4.10964134 1 7.11386798 8.98576227 4.44919859 1 2.58678019 7.73254515 4.56461032 1 1.39990353 3.21369640 4.35660975 1 2.23438051 -3.91779132 4.33423685 1 -0.91206050 -2.98241467 1.55972010 1 -0.99092396 -0.56711608 -1.80916109 6 1.72257531 2.35656079 -1.34763057 6 4.23247146 3.05980920 -1.80301635 6 4.83135085 5.55081318 -2.43111040 6 2.95003138 7.38753509 -2.61021067 6 0.43925684 6.71033398 -2.16991117 6 -0.16266012 4.21668750 -1.57266636 1 -2.12863330 3.69626383 -1.27230145 1 -1.05673604 8.11005937 -2.32182958 1 3.43069279 9.32201616 -3.10621223 1 6.79315840 6.04494873 -2.78141376 1 5.74743478 1.68689322 -1.69915056 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.686804D+00 0.174568D+01 0.582297D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.686804D+00 0.174568D+01 0.582297D+01 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 0.266500D+03 0.394912D+02 0.439399D+02 aniso 0.117013D+03 0.173396D+02 0.192929D+02 xx 0.267137D+03 0.395856D+02 0.440450D+02 yx 0.263439D+01 0.390376D+00 0.434351D+00 yy 0.306500D+03 0.454186D+02 0.505351D+02 zx 0.236135D+02 0.349916D+01 0.389334D+01 zy 0.487196D+02 0.721950D+01 0.803277D+01 zz 0.225863D+03 0.334694D+02 0.372397D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-9\Freq\RB3LYP\6-31G(d)\C22H20O4\BESSELMAN\25-Apr-20 24\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C22H20O4 D-A product terphenyl synthesis Constrained TS search\\ 0,1\C,0.4165009063,-0.2216384491,-0.3654815954\C,0.3022068018,-0.67489 41173,0.9797779407\C,1.2436931305,-0.7188557484,2.0379299564\C,2.37422 01823,0.0146449793,2.3125665572\C,2.7076903885,-1.7194760202,-0.665525 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Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 2 hours 5 minutes 41.5 seconds. Elapsed time: 0 days 2 hours 6 minutes 7.1 seconds. File lengths (MBytes): RWF= 968 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 25 00:56:57 2024.