Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269292/Gau-37705.inp" -scrdir="/scratch/webmo-1704971/269292/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 37706. 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 10-Jul-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=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//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=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; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- C14H14N(+1) iminium (MeOH) C1 ----------------------------- Symbolic Z-matrix: Charge = 1 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 7 D9 0 N 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 17 B17 16 A16 15 D15 0 C 18 B18 17 A17 16 D16 0 C 19 B19 18 A18 17 D17 0 H 20 B20 19 A19 18 D18 0 H 19 B21 18 A20 17 D19 0 H 18 B22 17 A21 16 D20 0 H 17 B23 16 A22 15 D21 0 H 16 B24 15 A23 20 D22 0 H 14 B25 13 A24 1 D23 0 H 13 B26 1 A25 2 D24 0 H 1 B27 2 A26 3 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.51523 B2 1.39844 B3 1.3871 B4 1.39331 B5 1.38831 B6 1.39401 B7 1.08947 B8 1.0836 B9 1.08257 B10 1.08348 B11 1.08601 B12 1.47937 B13 1.30297 B14 1.43221 B15 1.40875 B16 1.38504 B17 1.39206 B18 1.39926 B19 1.37955 B20 1.08396 B21 1.08242 B22 1.08324 B23 1.08221 B24 1.08453 B25 1.10102 B26 1.03737 B27 1.09405 B28 1.09436 A1 116.49866 A2 120.62167 A3 120.14427 A4 119.63841 A5 120.21223 A6 116.85094 A7 120.30606 A8 120.21518 A9 119.62644 A10 119.94489 A11 113.87707 A12 123.85846 A13 126.60834 A14 116.91454 A15 120.23368 A16 119.63263 A17 120.71994 A18 120.0225 A19 118.84527 A20 119.94957 A21 119.7835 A22 120.06288 A23 119.70234 A24 116.01443 A25 116.48883 A26 110.33664 A27 109.61731 D1 179.98174 D2 0.47949 D3 -0.48557 D4 -0.22849 D5 -177.50775 D6 -179.64764 D7 179.69008 D8 -179.5763 D9 -179.93263 D10 173.85118 D11 171.88505 D12 -178.92443 D13 -173.51283 D14 -179.74829 D15 1.42333 D16 -0.9432 D17 0.24363 D18 178.72964 D19 179.56077 D20 179.24313 D21 -179.49911 D22 179.43942 D23 0.48451 D24 -10.97386 D25 -65.27746 D26 53.39036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5152 estimate D2E/DX2 ! ! R2 R(1,13) 1.4794 estimate D2E/DX2 ! ! R3 R(1,28) 1.0941 estimate D2E/DX2 ! ! R4 R(1,29) 1.0944 estimate D2E/DX2 ! ! R5 R(2,3) 1.3984 estimate D2E/DX2 ! ! R6 R(2,7) 1.3935 estimate D2E/DX2 ! ! R7 R(3,4) 1.3871 estimate D2E/DX2 ! ! R8 R(3,12) 1.086 estimate D2E/DX2 ! ! R9 R(4,5) 1.3933 estimate D2E/DX2 ! ! R10 R(4,11) 1.0835 estimate D2E/DX2 ! ! R11 R(5,6) 1.3883 estimate D2E/DX2 ! ! R12 R(5,10) 1.0826 estimate D2E/DX2 ! ! R13 R(6,7) 1.394 estimate D2E/DX2 ! ! R14 R(6,9) 1.0836 estimate D2E/DX2 ! ! R15 R(7,8) 1.0895 estimate D2E/DX2 ! ! R16 R(13,14) 1.303 estimate D2E/DX2 ! ! R17 R(13,27) 1.0374 estimate D2E/DX2 ! ! R18 R(14,15) 1.4322 estimate D2E/DX2 ! ! R19 R(14,26) 1.101 estimate D2E/DX2 ! ! R20 R(15,16) 1.4088 estimate D2E/DX2 ! ! R21 R(15,20) 1.4106 estimate D2E/DX2 ! ! R22 R(16,17) 1.385 estimate D2E/DX2 ! ! R23 R(16,25) 1.0845 estimate D2E/DX2 ! ! R24 R(17,18) 1.3921 estimate D2E/DX2 ! ! R25 R(17,24) 1.0822 estimate D2E/DX2 ! ! R26 R(18,19) 1.3993 estimate D2E/DX2 ! ! R27 R(18,23) 1.0832 estimate D2E/DX2 ! ! R28 R(19,20) 1.3796 estimate D2E/DX2 ! ! R29 R(19,22) 1.0824 estimate D2E/DX2 ! ! R30 R(20,21) 1.084 estimate D2E/DX2 ! ! A1 A(2,1,13) 113.8771 estimate D2E/DX2 ! ! A2 A(2,1,28) 110.3366 estimate D2E/DX2 ! ! A3 A(2,1,29) 109.6173 estimate D2E/DX2 ! ! A4 A(13,1,28) 107.4142 estimate D2E/DX2 ! ! A5 A(13,1,29) 107.5031 estimate D2E/DX2 ! ! A6 A(28,1,29) 107.8808 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.4987 estimate D2E/DX2 ! ! A8 A(1,2,7) 124.5881 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.9127 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.6217 estimate D2E/DX2 ! ! A11 A(2,3,12) 119.9449 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.4332 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.1443 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.6264 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.2293 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.6384 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.2152 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.1462 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.2122 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.3061 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.4792 estimate D2E/DX2 ! ! A22 A(2,7,6) 120.4621 estimate D2E/DX2 ! ! A23 A(2,7,8) 122.6682 estimate D2E/DX2 ! ! A24 A(6,7,8) 116.8509 estimate D2E/DX2 ! ! A25 A(1,13,14) 123.8585 estimate D2E/DX2 ! ! A26 A(1,13,27) 116.4888 estimate D2E/DX2 ! ! A27 A(14,13,27) 119.5917 estimate D2E/DX2 ! ! A28 A(13,14,15) 126.6083 estimate D2E/DX2 ! ! A29 A(13,14,26) 116.0144 estimate D2E/DX2 ! ! A30 A(15,14,26) 117.3748 estimate D2E/DX2 ! ! A31 A(14,15,16) 116.9145 estimate D2E/DX2 ! ! A32 A(14,15,20) 123.5894 estimate D2E/DX2 ! ! A33 A(16,15,20) 119.4786 estimate D2E/DX2 ! ! A34 A(15,16,17) 120.2337 estimate D2E/DX2 ! ! A35 A(15,16,25) 119.7023 estimate D2E/DX2 ! ! A36 A(17,16,25) 120.0608 estimate D2E/DX2 ! ! A37 A(16,17,18) 119.6326 estimate D2E/DX2 ! ! A38 A(16,17,24) 120.0629 estimate D2E/DX2 ! ! A39 A(18,17,24) 120.298 estimate D2E/DX2 ! ! A40 A(17,18,19) 120.7199 estimate D2E/DX2 ! ! A41 A(17,18,23) 119.7835 estimate D2E/DX2 ! ! A42 A(19,18,23) 119.4963 estimate D2E/DX2 ! ! A43 A(18,19,20) 120.0225 estimate D2E/DX2 ! ! A44 A(18,19,22) 119.9496 estimate D2E/DX2 ! ! A45 A(20,19,22) 120.0244 estimate D2E/DX2 ! ! A46 A(15,20,19) 119.8988 estimate D2E/DX2 ! ! A47 A(15,20,21) 121.244 estimate D2E/DX2 ! ! A48 A(19,20,21) 118.8453 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 173.8512 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -6.4241 estimate D2E/DX2 ! ! D3 D(28,1,2,3) -65.2775 estimate D2E/DX2 ! ! D4 D(28,1,2,7) 114.4472 estimate D2E/DX2 ! ! D5 D(29,1,2,3) 53.3904 estimate D2E/DX2 ! ! D6 D(29,1,2,7) -126.885 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 171.885 estimate D2E/DX2 ! ! D8 D(2,1,13,27) -10.9739 estimate D2E/DX2 ! ! D9 D(28,1,13,14) 49.3945 estimate D2E/DX2 ! ! D10 D(28,1,13,27) -133.4645 estimate D2E/DX2 ! ! D11 D(29,1,13,14) -66.475 estimate D2E/DX2 ! ! D12 D(29,1,13,27) 110.6661 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 179.9817 estimate D2E/DX2 ! ! D14 D(1,2,3,12) -0.1916 estimate D2E/DX2 ! ! D15 D(7,2,3,4) 0.2407 estimate D2E/DX2 ! ! D16 D(7,2,3,12) -179.9326 estimate D2E/DX2 ! ! D17 D(1,2,7,6) 179.325 estimate D2E/DX2 ! ! D18 D(1,2,7,8) -2.301 estimate D2E/DX2 ! ! D19 D(3,2,7,6) -0.9565 estimate D2E/DX2 ! ! D20 D(3,2,7,8) 177.4176 estimate D2E/DX2 ! ! D21 D(2,3,4,5) 0.4795 estimate D2E/DX2 ! ! D22 D(2,3,4,11) -179.5763 estimate D2E/DX2 ! ! D23 D(12,3,4,5) -179.3481 estimate D2E/DX2 ! ! D24 D(12,3,4,11) 0.5961 estimate D2E/DX2 ! ! D25 D(3,4,5,6) -0.4856 estimate D2E/DX2 ! ! D26 D(3,4,5,10) 179.6901 estimate D2E/DX2 ! ! D27 D(11,4,5,6) 179.5706 estimate D2E/DX2 ! ! D28 D(11,4,5,10) -0.2538 estimate D2E/DX2 ! ! D29 D(4,5,6,7) -0.2285 estimate D2E/DX2 ! ! D30 D(4,5,6,9) -179.6476 estimate D2E/DX2 ! ! D31 D(10,5,6,7) 179.596 estimate D2E/DX2 ! ! D32 D(10,5,6,9) 0.1768 estimate D2E/DX2 ! ! D33 D(5,6,7,2) 0.9582 estimate D2E/DX2 ! ! D34 D(5,6,7,8) -177.5078 estimate D2E/DX2 ! ! D35 D(9,6,7,2) -179.6179 estimate D2E/DX2 ! ! D36 D(9,6,7,8) 1.9162 estimate D2E/DX2 ! ! D37 D(1,13,14,15) -178.9244 estimate D2E/DX2 ! ! D38 D(1,13,14,26) 0.4845 estimate D2E/DX2 ! ! D39 D(27,13,14,15) 4.0183 estimate D2E/DX2 ! ! D40 D(27,13,14,26) -176.5728 estimate D2E/DX2 ! ! D41 D(13,14,15,16) -173.5128 estimate D2E/DX2 ! ! D42 D(13,14,15,20) 8.016 estimate D2E/DX2 ! ! D43 D(26,14,15,16) 7.0853 estimate D2E/DX2 ! ! D44 D(26,14,15,20) -171.3858 estimate D2E/DX2 ! ! D45 D(14,15,16,17) -179.7483 estimate D2E/DX2 ! ! D46 D(14,15,16,25) 0.9024 estimate D2E/DX2 ! ! D47 D(20,15,16,17) -1.2112 estimate D2E/DX2 ! ! D48 D(20,15,16,25) 179.4394 estimate D2E/DX2 ! ! D49 D(14,15,20,19) 178.9414 estimate D2E/DX2 ! ! D50 D(14,15,20,21) 0.2128 estimate D2E/DX2 ! ! D51 D(16,15,20,19) 0.5074 estimate D2E/DX2 ! ! D52 D(16,15,20,21) -178.2212 estimate D2E/DX2 ! ! D53 D(15,16,17,18) 1.4233 estimate D2E/DX2 ! ! D54 D(15,16,17,24) -179.4991 estimate D2E/DX2 ! ! D55 D(25,16,17,18) -179.2297 estimate D2E/DX2 ! ! D56 D(25,16,17,24) -0.1521 estimate D2E/DX2 ! ! D57 D(16,17,18,19) -0.9432 estimate D2E/DX2 ! ! D58 D(16,17,18,23) 179.2431 estimate D2E/DX2 ! ! D59 D(24,17,18,19) 179.9814 estimate D2E/DX2 ! ! D60 D(24,17,18,23) 0.1678 estimate D2E/DX2 ! ! D61 D(17,18,19,20) 0.2436 estimate D2E/DX2 ! ! D62 D(17,18,19,22) 179.5608 estimate D2E/DX2 ! ! D63 D(23,18,19,20) -179.9422 estimate D2E/DX2 ! ! D64 D(23,18,19,22) -0.625 estimate D2E/DX2 ! ! D65 D(18,19,20,15) -0.0294 estimate D2E/DX2 ! ! D66 D(18,19,20,21) 178.7296 estimate D2E/DX2 ! ! D67 D(22,19,20,15) -179.346 estimate D2E/DX2 ! ! D68 D(22,19,20,21) -0.587 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= 156 maximum allowed number of steps= 174. 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 1.515230 3 6 0 1.251527 0.000000 2.139182 4 6 0 1.351257 0.000380 3.522695 5 6 0 0.199836 -0.009315 4.307206 6 6 0 -1.046982 -0.009126 3.696597 7 6 0 -1.147166 0.005513 2.306265 8 1 0 -2.151316 0.047159 1.885674 9 1 0 -1.949521 -0.010860 4.296274 10 1 0 0.276368 -0.014090 5.387056 11 1 0 2.329133 0.007339 3.989202 12 1 0 2.156545 -0.003146 1.538884 13 7 0 -1.344979 -0.144896 -0.598814 14 6 0 -1.590241 -0.017699 -1.872156 15 6 0 -2.867823 -0.124074 -2.510662 16 6 0 -2.881698 -0.090073 -3.918934 17 6 0 -4.080196 -0.182346 -4.606998 18 6 0 -5.274742 -0.279036 -3.898809 19 6 0 -5.276306 -0.303760 -2.499770 20 6 0 -4.085948 -0.226927 -1.806729 21 1 0 -4.110819 -0.226736 -0.723056 22 1 0 -6.212945 -0.372066 -1.961553 23 1 0 -6.214428 -0.338938 -4.434352 24 1 0 -4.086915 -0.164086 -5.689030 25 1 0 -1.947992 -0.001868 -4.463566 26 1 0 -0.721479 0.202763 -2.511612 27 1 0 -2.113533 -0.405460 0.047382 28 1 0 0.429037 0.931829 -0.380221 29 1 0 0.614753 -0.827475 -0.367417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515230 0.000000 3 C 2.478390 1.398441 0.000000 4 C 3.772967 2.419879 1.387104 0.000000 5 C 4.311849 2.799134 2.409662 1.393313 0.000000 6 C 3.842016 2.419632 2.776468 2.404555 1.388308 7 C 2.575826 1.393469 2.404512 2.778821 2.412136 8 H 2.861145 2.183487 3.412599 3.866529 3.375637 9 H 4.717915 3.396315 3.860035 3.390234 2.149386 10 H 5.394159 3.881703 3.391139 2.152077 1.082570 11 H 4.619378 3.397860 2.140996 1.083475 2.152977 12 H 2.649313 2.156677 1.086013 2.141030 3.390037 13 N 1.479372 2.509809 3.776170 4.927234 5.145276 14 C 2.456450 3.742134 4.915973 6.144686 6.433425 15 C 3.813559 4.944453 6.213332 7.363256 7.477100 16 C 4.865218 6.151620 7.334333 8.561772 8.784745 17 C 6.156759 7.359546 8.600666 9.778854 9.889977 18 C 6.565171 7.563900 8.895357 9.952922 9.868254 19 C 5.846411 6.637160 8.014034 8.960311 8.741267 20 C 4.473336 5.270852 6.641562 7.616931 7.469639 21 H 4.180078 4.686168 6.082646 6.921869 6.628164 22 H 6.525857 7.129316 8.524835 9.350554 8.975116 23 H 7.641824 8.609966 9.953226 10.984959 10.847408 24 H 7.006773 8.284392 9.476644 10.698442 10.877726 25 H 4.870123 6.288138 7.337112 8.640916 9.029932 26 H 2.621037 4.095985 5.056060 6.383577 6.884045 27 H 2.152595 2.604994 3.982920 4.924153 4.863610 28 H 1.094050 2.155252 2.809303 4.117140 4.786466 29 H 1.094363 2.146391 2.715370 4.044844 4.763784 6 7 8 9 10 6 C 0.000000 7 C 1.394014 0.000000 8 H 2.121831 1.089472 0.000000 9 H 1.083601 2.145734 2.419727 0.000000 10 H 2.146843 3.393834 4.261113 2.478790 0.000000 11 H 3.388812 3.862245 4.949833 4.289698 2.483606 12 H 3.862428 3.391674 4.322090 4.946012 4.282945 13 N 4.307876 2.915688 2.619111 4.934097 6.202944 14 C 5.595196 4.201911 3.800039 6.178888 7.495359 15 C 6.469834 5.116663 4.457631 6.869532 8.501294 16 C 7.833840 6.463037 5.851988 8.268305 9.827544 17 C 8.841950 7.512068 6.777023 9.156278 10.903627 18 C 8.696953 7.457935 6.581978 8.848073 10.821844 19 C 7.507926 6.343770 5.396371 7.572285 9.649774 20 C 6.290418 5.060355 4.177531 6.469749 8.415798 21 H 5.382173 4.244286 3.274163 5.469139 7.525032 22 H 7.670304 6.634679 5.610146 7.580742 9.810270 23 H 9.639689 8.439888 7.523342 9.722185 11.776927 24 H 9.866874 8.520307 7.820953 10.212650 11.905479 25 H 8.209759 6.817037 6.352684 8.759845 10.098648 26 H 6.220346 4.840666 4.626529 6.921057 7.964401 27 H 3.822484 2.491047 1.893570 4.270327 5.863184 28 H 4.436719 3.249567 3.546145 5.330648 5.846329 29 H 4.466237 3.308595 3.673220 5.384457 5.821518 11 12 13 14 15 11 H 0.000000 12 H 2.456411 0.000000 13 N 5.879810 4.104937 0.000000 14 C 7.051074 5.066933 1.302971 0.000000 15 C 8.323092 6.454279 2.444311 1.432209 0.000000 16 C 9.471054 7.428272 3.658922 2.421239 1.408750 17 C 10.724278 8.757905 4.852665 3.702208 2.422368 18 C 10.960002 9.212418 5.133323 4.213213 2.782844 19 C 10.002312 8.464535 4.369691 3.750040 2.415200 20 C 8.648755 7.086037 2.996448 2.505316 1.410648 21 H 7.983305 6.666800 2.769839 2.778028 2.179705 22 H 10.417416 9.079512 5.060214 4.637129 3.398950 23 H 12.002858 10.289096 6.201656 5.296333 3.866072 24 H 11.613063 9.552457 5.781772 4.563259 3.404381 25 H 9.473288 7.271632 3.914128 2.616036 2.162142 26 H 7.183662 4.973121 2.041669 1.101024 2.171087 27 H 5.953623 4.540925 1.037371 2.027022 2.681739 28 H 4.853546 2.746165 2.086684 2.684205 4.064849 29 H 4.755644 2.586624 2.088063 2.789619 4.149290 16 17 18 19 20 16 C 0.000000 17 C 1.385042 0.000000 18 C 2.400577 1.392057 0.000000 19 C 2.791744 2.426073 1.399258 0.000000 20 C 2.435232 2.800629 2.406812 1.379551 0.000000 21 H 3.426814 3.884316 3.382729 2.126265 1.083959 22 H 3.874024 3.403380 2.154492 1.082422 2.137558 23 H 3.381520 2.146922 1.083238 2.150330 3.383397 24 H 2.142724 1.082207 2.151521 3.406691 3.882809 25 H 1.084533 2.144630 3.385712 3.876249 3.417644 26 H 2.594775 3.977428 4.784209 4.582920 3.464267 27 H 4.052309 5.057746 5.057831 4.062199 2.712936 28 H 4.952549 6.280144 6.810268 6.210484 4.874703 29 H 5.038075 6.358677 6.888952 6.286953 4.952662 21 22 23 24 25 21 H 0.000000 22 H 2.444162 0.000000 23 H 4.267490 2.473021 0.000000 24 H 4.966427 4.296201 2.476107 0.000000 25 H 4.326639 4.958522 4.279830 2.470439 0.000000 26 H 3.856297 5.548801 5.844900 4.642922 2.314376 27 H 2.148179 4.565317 6.075171 6.071155 4.531991 28 H 4.697883 6.951021 7.885839 7.055374 4.816198 29 H 4.776861 7.026104 7.963437 7.131993 4.901808 26 27 28 29 26 H 0.000000 27 H 2.975936 0.000000 28 H 2.529437 2.904453 0.000000 29 H 2.728456 2.791719 1.769125 0.000000 Stoichiometry C14H14N(1+) Framework group C1[X(C14H14N)] Deg. of freedom 81 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 -1.234285 -1.301726 0.003614 2 6 0 -2.482778 -0.443151 0.009578 3 6 0 -3.705359 -1.119380 -0.050826 4 6 0 -4.901788 -0.417515 -0.050009 5 6 0 -4.896152 0.974844 0.001226 6 6 0 -3.687236 1.654750 0.061635 7 6 0 -2.485311 0.948740 0.075815 8 1 0 -1.571378 1.534837 0.166188 9 1 0 -3.670392 2.737245 0.107594 10 1 0 -5.829112 1.523956 -0.003135 11 1 0 -5.839906 -0.958096 -0.090338 12 1 0 -3.722971 -2.204054 -0.101786 13 7 0 0.024138 -0.528041 -0.075901 14 6 0 1.208956 -1.053296 0.058441 15 6 0 2.460960 -0.359237 0.013856 16 6 0 3.628321 -1.147272 0.042968 17 6 0 4.876035 -0.546982 0.008300 18 6 0 4.971164 0.841410 -0.025483 19 6 0 3.819916 1.636512 -0.044591 20 6 0 2.573098 1.046412 -0.024914 21 1 0 1.694266 1.680910 -0.019209 22 1 0 3.908384 2.715144 -0.063647 23 1 0 5.945881 1.313758 -0.040220 24 1 0 5.770933 -1.155361 0.022615 25 1 0 3.546298 -2.227994 0.082021 26 1 0 1.238492 -2.140079 0.232471 27 1 0 -0.066667 0.481856 -0.294990 28 1 0 -1.187369 -1.910830 0.911214 29 1 0 -1.258678 -1.979657 -0.855132 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1244617 0.2141069 0.1948268 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 844.2261920713 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.05D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 4.84D-07 NBFU= 488 ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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. SCF Done: E(RB3LYP) = -596.604595784 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 2.0046 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.56213 -10.43480 -10.37768 -10.35730 -10.34505 Alpha occ. eigenvalues -- -10.34397 -10.33532 -10.32891 -10.32603 -10.31820 Alpha occ. eigenvalues -- -10.30276 -10.29260 -10.28945 -10.28687 -10.28370 Alpha occ. eigenvalues -- -1.15928 -1.02727 -0.98817 -0.94832 -0.91386 Alpha occ. eigenvalues -- -0.90664 -0.87039 -0.84909 -0.82997 -0.77649 Alpha occ. eigenvalues -- -0.76941 -0.73048 -0.72293 -0.70448 -0.67161 Alpha occ. eigenvalues -- -0.65438 -0.63637 -0.63079 -0.61457 -0.60320 Alpha occ. eigenvalues -- -0.58507 -0.58448 -0.57526 -0.56391 -0.55498 Alpha occ. eigenvalues -- -0.54265 -0.53967 -0.51447 -0.51159 -0.50485 Alpha occ. eigenvalues -- -0.48175 -0.47026 -0.46588 -0.41985 -0.41635 Alpha occ. eigenvalues -- -0.37569 -0.36972 Alpha virt. eigenvalues -- -0.25444 -0.16811 -0.14344 -0.13523 -0.13051 Alpha virt. eigenvalues -- -0.12993 -0.12207 -0.09939 -0.08673 -0.08496 Alpha virt. eigenvalues -- -0.07992 -0.07361 -0.06641 -0.06135 -0.05773 Alpha virt. eigenvalues -- -0.05203 -0.05061 -0.04059 -0.03964 -0.03576 Alpha virt. eigenvalues -- -0.02726 -0.02334 -0.01915 -0.01742 -0.01174 Alpha virt. eigenvalues -- -0.00397 0.00151 0.00540 0.00756 0.01050 Alpha virt. eigenvalues -- 0.01160 0.01812 0.02059 0.02675 0.02985 Alpha virt. eigenvalues -- 0.03350 0.04035 0.04267 0.04664 0.04941 Alpha virt. eigenvalues -- 0.05428 0.05603 0.05822 0.06542 0.07012 Alpha virt. eigenvalues -- 0.07182 0.07638 0.08232 0.08335 0.08782 Alpha virt. eigenvalues -- 0.08938 0.09074 0.09433 0.09657 0.09876 Alpha virt. eigenvalues -- 0.10096 0.10307 0.11008 0.11301 0.11678 Alpha virt. eigenvalues -- 0.11834 0.12063 0.12515 0.12799 0.13118 Alpha virt. eigenvalues -- 0.13963 0.14240 0.14494 0.14770 0.15573 Alpha virt. eigenvalues -- 0.15762 0.16025 0.16903 0.17170 0.18137 Alpha virt. eigenvalues -- 0.18559 0.18699 0.18883 0.19319 0.19904 Alpha virt. eigenvalues -- 0.19980 0.21867 0.22453 0.22872 0.23258 Alpha virt. eigenvalues -- 0.23674 0.25347 0.25871 0.26453 0.26869 Alpha virt. eigenvalues -- 0.28262 0.29885 0.31328 0.32296 0.32908 Alpha virt. eigenvalues -- 0.33936 0.34710 0.35233 0.36207 0.37187 Alpha virt. eigenvalues -- 0.38114 0.38602 0.39492 0.39864 0.40020 Alpha virt. eigenvalues -- 0.40064 0.40426 0.41317 0.41615 0.42041 Alpha virt. eigenvalues -- 0.42397 0.42912 0.43715 0.43912 0.44054 Alpha virt. eigenvalues -- 0.45166 0.45690 0.46553 0.46914 0.47441 Alpha virt. eigenvalues -- 0.48160 0.48680 0.49141 0.50082 0.50537 Alpha virt. eigenvalues -- 0.50833 0.51360 0.51780 0.52235 0.53254 Alpha virt. eigenvalues -- 0.53362 0.53682 0.54630 0.55161 0.55354 Alpha virt. eigenvalues -- 0.55892 0.56511 0.56935 0.57535 0.58385 Alpha virt. eigenvalues -- 0.58759 0.59888 0.60086 0.60870 0.61150 Alpha virt. eigenvalues -- 0.61434 0.62032 0.62920 0.64134 0.65536 Alpha virt. eigenvalues -- 0.65888 0.66243 0.66900 0.68165 0.68244 Alpha virt. eigenvalues -- 0.68862 0.69537 0.69660 0.70176 0.70522 Alpha virt. eigenvalues -- 0.70761 0.71211 0.71921 0.72388 0.73122 Alpha virt. eigenvalues -- 0.73425 0.74035 0.74538 0.75242 0.76230 Alpha virt. eigenvalues -- 0.77251 0.77328 0.79586 0.81227 0.81845 Alpha virt. eigenvalues -- 0.83582 0.86277 0.89463 0.90087 0.90497 Alpha virt. eigenvalues -- 0.91041 0.91716 0.93507 0.95494 0.96137 Alpha virt. eigenvalues -- 0.98649 0.98911 1.00476 1.01035 1.02696 Alpha virt. eigenvalues -- 1.04064 1.04890 1.05798 1.08052 1.08722 Alpha virt. eigenvalues -- 1.09366 1.09833 1.11595 1.12355 1.12924 Alpha virt. eigenvalues -- 1.13477 1.14880 1.15662 1.17619 1.18131 Alpha virt. eigenvalues -- 1.18532 1.19150 1.19919 1.20655 1.21974 Alpha virt. eigenvalues -- 1.22786 1.23185 1.24408 1.24986 1.25159 Alpha virt. eigenvalues -- 1.26051 1.27467 1.31295 1.32287 1.33403 Alpha virt. eigenvalues -- 1.35304 1.36155 1.37535 1.38475 1.40528 Alpha virt. eigenvalues -- 1.40853 1.42007 1.42554 1.43399 1.44629 Alpha virt. eigenvalues -- 1.44894 1.46145 1.47688 1.49563 1.51282 Alpha virt. eigenvalues -- 1.53871 1.54646 1.55062 1.56489 1.59800 Alpha virt. eigenvalues -- 1.62315 1.62917 1.63449 1.64686 1.66758 Alpha virt. eigenvalues -- 1.67458 1.68578 1.72905 1.74843 1.75577 Alpha virt. eigenvalues -- 1.78164 1.79311 1.82020 1.84706 1.86714 Alpha virt. eigenvalues -- 1.87526 1.89832 1.95625 1.98802 2.02188 Alpha virt. eigenvalues -- 2.04146 2.05183 2.09339 2.10640 2.12854 Alpha virt. eigenvalues -- 2.16250 2.18699 2.19073 2.19901 2.22945 Alpha virt. eigenvalues -- 2.23282 2.25061 2.27713 2.32812 2.39377 Alpha virt. eigenvalues -- 2.43050 2.45705 2.46736 2.48867 2.52875 Alpha virt. eigenvalues -- 2.53522 2.53698 2.54696 2.55054 2.56598 Alpha virt. eigenvalues -- 2.58766 2.59558 2.60727 2.60930 2.61849 Alpha virt. eigenvalues -- 2.62665 2.63878 2.64089 2.65573 2.67006 Alpha virt. eigenvalues -- 2.68371 2.69074 2.69361 2.72308 2.72450 Alpha virt. eigenvalues -- 2.73159 2.73381 2.73657 2.75313 2.77526 Alpha virt. eigenvalues -- 2.79428 2.81354 2.82060 2.83155 2.86243 Alpha virt. eigenvalues -- 2.92315 2.93619 2.94530 2.95160 2.96079 Alpha virt. eigenvalues -- 2.96627 2.97213 2.99912 3.00231 3.01143 Alpha virt. eigenvalues -- 3.02848 3.03403 3.04809 3.07749 3.10355 Alpha virt. eigenvalues -- 3.11517 3.12560 3.13141 3.13853 3.14422 Alpha virt. eigenvalues -- 3.15719 3.15824 3.18124 3.18883 3.19344 Alpha virt. eigenvalues -- 3.19685 3.20693 3.21365 3.23015 3.25003 Alpha virt. eigenvalues -- 3.26254 3.27418 3.27911 3.28989 3.31106 Alpha virt. eigenvalues -- 3.31946 3.32758 3.34127 3.35255 3.36121 Alpha virt. eigenvalues -- 3.36422 3.38055 3.39729 3.40148 3.42427 Alpha virt. eigenvalues -- 3.42824 3.44075 3.44499 3.46292 3.46772 Alpha virt. eigenvalues -- 3.48052 3.48212 3.48880 3.50362 3.50713 Alpha virt. eigenvalues -- 3.52769 3.53443 3.54498 3.56726 3.58208 Alpha virt. eigenvalues -- 3.59271 3.59617 3.60316 3.61123 3.62207 Alpha virt. eigenvalues -- 3.64726 3.65544 3.66002 3.66377 3.70782 Alpha virt. eigenvalues -- 3.71467 3.74830 3.75425 3.76354 3.76789 Alpha virt. eigenvalues -- 3.77115 3.78184 3.79105 3.80009 3.81872 Alpha virt. eigenvalues -- 3.83254 3.84202 3.86067 3.87026 3.89285 Alpha virt. eigenvalues -- 3.96522 3.97455 4.00574 4.01347 4.06182 Alpha virt. eigenvalues -- 4.07494 4.09654 4.38841 4.41855 4.43615 Alpha virt. eigenvalues -- 4.44249 4.52601 4.53454 4.64893 4.69284 Alpha virt. eigenvalues -- 4.71536 4.76809 4.81754 4.84950 4.86336 Alpha virt. eigenvalues -- 4.95179 5.13065 5.19135 5.28894 5.39934 Alpha virt. eigenvalues -- 5.45094 23.53535 23.54569 23.77123 23.79286 Alpha virt. eigenvalues -- 23.86380 23.88868 23.89507 23.94110 23.94964 Alpha virt. eigenvalues -- 23.96136 23.99084 23.99778 24.00415 24.10906 Alpha virt. eigenvalues -- 35.45332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.621811 -1.657359 0.402387 -0.387397 0.017546 0.130343 2 C -1.657359 7.737205 -1.308593 0.666213 -0.725741 0.453648 3 C 0.402387 -1.308593 8.134005 -0.408858 0.576195 -1.236768 4 C -0.387397 0.666213 -0.408858 5.668661 0.194252 0.517668 5 C 0.017546 -0.725741 0.576195 0.194252 5.291898 -0.077554 6 C 0.130343 0.453648 -1.236768 0.517668 -0.077554 7.368565 7 C 0.233505 -0.311804 0.008732 -0.426542 0.400953 -1.159820 8 H 0.028928 -0.147535 0.031253 -0.009112 0.022782 -0.066867 9 H -0.004430 0.040035 0.002232 0.018203 -0.053979 0.394106 10 H -0.001515 0.003937 0.016459 -0.067085 0.431333 -0.065949 11 H 0.004818 0.011984 -0.022257 0.396917 -0.062164 0.017007 12 H 0.021116 -0.088098 0.429279 -0.055785 0.018734 -0.002639 13 N 0.115203 0.075694 -0.058537 -0.010714 0.000865 0.041463 14 C -0.608832 0.274811 -0.051559 -0.017031 -0.000075 -0.001968 15 C 0.083905 -0.072736 -0.072295 0.001103 -0.008136 0.006205 16 C -0.115828 -0.045560 -0.011652 -0.001761 -0.000538 0.000851 17 C -0.012030 0.008745 -0.002014 0.000262 0.000014 0.000501 18 C -0.007068 -0.000820 -0.000209 0.000036 -0.000150 0.000728 19 C 0.043654 -0.012280 0.009030 -0.001238 0.002638 -0.008838 20 C -0.121968 0.070361 0.004126 0.002385 0.001385 0.014171 21 H -0.000909 -0.003081 -0.001564 0.000093 -0.000313 0.005287 22 H -0.000047 -0.000198 -0.000018 0.000001 0.000000 0.000060 23 H 0.000002 0.000020 0.000001 0.000000 0.000000 -0.000001 24 H -0.000050 -0.000017 -0.000000 -0.000000 -0.000000 0.000000 25 H -0.000639 -0.000157 -0.000043 -0.000006 0.000001 -0.000025 26 H 0.025124 -0.000277 0.002943 0.000481 -0.000003 -0.000697 27 H -0.005434 -0.014233 0.017970 -0.004425 0.003104 -0.031749 28 H 0.343956 0.036490 -0.013507 0.004741 0.001419 -0.021920 29 H 0.521692 -0.092155 -0.071617 -0.006346 -0.004232 0.017145 7 8 9 10 11 12 1 C 0.233505 0.028928 -0.004430 -0.001515 0.004818 0.021116 2 C -0.311804 -0.147535 0.040035 0.003937 0.011984 -0.088098 3 C 0.008732 0.031253 0.002232 0.016459 -0.022257 0.429279 4 C -0.426542 -0.009112 0.018203 -0.067085 0.396917 -0.055785 5 C 0.400953 0.022782 -0.053979 0.431333 -0.062164 0.018734 6 C -1.159820 -0.066867 0.394106 -0.065949 0.017007 -0.002639 7 C 7.082585 0.442469 -0.052978 0.026249 -0.003011 0.007761 8 H 0.442469 0.647078 -0.006116 -0.000476 0.000111 -0.000437 9 H -0.052978 -0.006116 0.561307 -0.005055 -0.000344 0.000084 10 H 0.026249 -0.000476 -0.005055 0.554974 -0.004915 -0.000345 11 H -0.003011 0.000111 -0.000344 -0.004915 0.555247 -0.005923 12 H 0.007761 -0.000437 0.000084 -0.000345 -0.005923 0.568401 13 N 0.004740 -0.007326 0.000013 0.000029 0.000053 -0.000474 14 C -0.066172 -0.000914 0.000347 -0.000012 -0.000014 0.003651 15 C 0.026994 -0.004704 -0.000131 0.000013 -0.000003 0.000327 16 C 0.004442 -0.001649 0.000005 0.000000 -0.000000 0.000092 17 C 0.006293 0.000177 0.000001 -0.000000 -0.000000 -0.000001 18 C -0.001788 -0.000365 0.000001 0.000000 -0.000000 0.000002 19 C 0.007863 0.007267 0.000023 -0.000001 0.000000 -0.000035 20 C -0.013799 -0.002650 0.000073 -0.000009 0.000002 -0.000232 21 H -0.001742 0.000920 -0.000005 0.000000 -0.000000 0.000000 22 H 0.000237 -0.000005 0.000000 0.000000 -0.000000 0.000000 23 H -0.000012 0.000000 0.000000 -0.000000 0.000000 -0.000000 24 H 0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000000 25 H -0.000135 -0.000000 -0.000000 0.000000 -0.000000 0.000000 26 H -0.002833 -0.000059 0.000000 0.000000 -0.000000 0.000030 27 H 0.032802 0.017001 0.000010 -0.000009 0.000005 -0.000027 28 H -0.014689 -0.001007 0.000016 -0.000000 -0.000012 0.001435 29 H 0.029613 0.000139 0.000015 0.000000 -0.000034 0.003055 13 14 15 16 17 18 1 C 0.115203 -0.608832 0.083905 -0.115828 -0.012030 -0.007068 2 C 0.075694 0.274811 -0.072736 -0.045560 0.008745 -0.000820 3 C -0.058537 -0.051559 -0.072295 -0.011652 -0.002014 -0.000209 4 C -0.010714 -0.017031 0.001103 -0.001761 0.000262 0.000036 5 C 0.000865 -0.000075 -0.008136 -0.000538 0.000014 -0.000150 6 C 0.041463 -0.001968 0.006205 0.000851 0.000501 0.000728 7 C 0.004740 -0.066172 0.026994 0.004442 0.006293 -0.001788 8 H -0.007326 -0.000914 -0.004704 -0.001649 0.000177 -0.000365 9 H 0.000013 0.000347 -0.000131 0.000005 0.000001 0.000001 10 H 0.000029 -0.000012 0.000013 0.000000 -0.000000 0.000000 11 H 0.000053 -0.000014 -0.000003 -0.000000 -0.000000 -0.000000 12 H -0.000474 0.003651 0.000327 0.000092 -0.000001 0.000002 13 N 6.451253 0.472522 -0.219096 -0.145534 -0.012974 -0.000478 14 C 0.472522 5.598200 0.174313 -0.410675 0.066862 -0.154953 15 C -0.219096 0.174313 5.283630 0.487845 -0.040507 -0.295760 16 C -0.145534 -0.410675 0.487845 6.519796 0.084565 0.286090 17 C -0.012974 0.066862 -0.040507 0.084565 5.306453 0.334089 18 C -0.000478 -0.154953 -0.295760 0.286090 0.334089 5.099306 19 C 0.033290 0.416256 0.040566 -0.670849 0.268628 0.027970 20 C 0.130365 -0.173339 0.134941 -0.093261 -0.148227 0.338292 21 H -0.002623 -0.023162 -0.029301 0.033057 -0.006778 0.013472 22 H -0.000144 -0.000262 0.037704 0.004632 0.013751 -0.062002 23 H 0.000034 -0.000300 0.000573 0.021821 -0.062963 0.438316 24 H 0.000023 0.003301 0.009589 -0.006673 0.390274 -0.057118 25 H -0.001533 0.007937 -0.062907 0.382842 -0.000105 0.013487 26 H -0.058701 0.380941 -0.029843 0.020947 0.008405 0.000962 27 H 0.304040 -0.002984 -0.011517 0.000676 0.001642 -0.001499 28 H -0.043989 0.005591 0.017358 0.003947 -0.000122 0.000176 29 H -0.022275 -0.032927 -0.003887 -0.009071 -0.000483 -0.000102 19 20 21 22 23 24 1 C 0.043654 -0.121968 -0.000909 -0.000047 0.000002 -0.000050 2 C -0.012280 0.070361 -0.003081 -0.000198 0.000020 -0.000017 3 C 0.009030 0.004126 -0.001564 -0.000018 0.000001 -0.000000 4 C -0.001238 0.002385 0.000093 0.000001 0.000000 -0.000000 5 C 0.002638 0.001385 -0.000313 0.000000 0.000000 -0.000000 6 C -0.008838 0.014171 0.005287 0.000060 -0.000001 0.000000 7 C 0.007863 -0.013799 -0.001742 0.000237 -0.000012 0.000000 8 H 0.007267 -0.002650 0.000920 -0.000005 0.000000 -0.000000 9 H 0.000023 0.000073 -0.000005 0.000000 0.000000 0.000000 10 H -0.000001 -0.000009 0.000000 0.000000 -0.000000 0.000000 11 H 0.000000 0.000002 -0.000000 -0.000000 0.000000 -0.000000 12 H -0.000035 -0.000232 0.000000 0.000000 -0.000000 0.000000 13 N 0.033290 0.130365 -0.002623 -0.000144 0.000034 0.000023 14 C 0.416256 -0.173339 -0.023162 -0.000262 -0.000300 0.003301 15 C 0.040566 0.134941 -0.029301 0.037704 0.000573 0.009589 16 C -0.670849 -0.093261 0.033057 0.004632 0.021821 -0.006673 17 C 0.268628 -0.148227 -0.006778 0.013751 -0.062963 0.390274 18 C 0.027970 0.338292 0.013472 -0.062002 0.438316 -0.057118 19 C 6.758632 -0.872548 -0.120854 0.385683 -0.069242 0.014162 20 C -0.872548 6.420848 0.460389 -0.029979 0.017349 -0.004132 21 H -0.120854 0.460389 0.575705 -0.005236 -0.000372 0.000087 22 H 0.385683 -0.029979 -0.005236 0.534477 -0.004532 -0.000272 23 H -0.069242 0.017349 -0.000372 -0.004532 0.529893 -0.004718 24 H 0.014162 -0.004132 0.000087 -0.000272 -0.004718 0.532674 25 H -0.001045 0.001346 -0.000376 0.000066 -0.000289 -0.005194 26 H -0.010434 -0.013452 -0.000203 0.000023 -0.000003 -0.000041 27 H 0.003108 -0.003217 0.008653 0.000013 -0.000003 0.000001 28 H -0.001761 -0.005693 -0.000007 0.000000 0.000000 0.000000 29 H 0.000735 0.006531 0.000023 0.000000 0.000000 0.000000 25 26 27 28 29 1 C -0.000639 0.025124 -0.005434 0.343956 0.521692 2 C -0.000157 -0.000277 -0.014233 0.036490 -0.092155 3 C -0.000043 0.002943 0.017970 -0.013507 -0.071617 4 C -0.000006 0.000481 -0.004425 0.004741 -0.006346 5 C 0.000001 -0.000003 0.003104 0.001419 -0.004232 6 C -0.000025 -0.000697 -0.031749 -0.021920 0.017145 7 C -0.000135 -0.002833 0.032802 -0.014689 0.029613 8 H -0.000000 -0.000059 0.017001 -0.001007 0.000139 9 H -0.000000 0.000000 0.000010 0.000016 0.000015 10 H 0.000000 0.000000 -0.000009 -0.000000 0.000000 11 H -0.000000 -0.000000 0.000005 -0.000012 -0.000034 12 H 0.000000 0.000030 -0.000027 0.001435 0.003055 13 N -0.001533 -0.058701 0.304040 -0.043989 -0.022275 14 C 0.007937 0.380941 -0.002984 0.005591 -0.032927 15 C -0.062907 -0.029843 -0.011517 0.017358 -0.003887 16 C 0.382842 0.020947 0.000676 0.003947 -0.009071 17 C -0.000105 0.008405 0.001642 -0.000122 -0.000483 18 C 0.013487 0.000962 -0.001499 0.000176 -0.000102 19 C -0.001045 -0.010434 0.003108 -0.001761 0.000735 20 C 0.001346 -0.013452 -0.003217 -0.005693 0.006531 21 H -0.000376 -0.000203 0.008653 -0.000007 0.000023 22 H 0.000066 0.000023 0.000013 0.000000 0.000000 23 H -0.000289 -0.000003 -0.000003 0.000000 0.000000 24 H -0.005194 -0.000041 0.000001 0.000000 0.000000 25 H 0.538736 0.007150 -0.000000 0.000005 0.000010 26 H 0.007150 0.505123 0.006537 0.004124 0.001519 27 H -0.000000 0.006537 0.443309 0.007343 -0.001619 28 H 0.000005 0.004124 0.007343 0.540605 -0.046859 29 H 0.000010 0.001519 -0.001619 -0.046859 0.522149 Mulliken charges: 1 1 C -0.670482 2 C 1.101501 3 C -0.375121 4 C -0.074715 5 C -0.030234 6 C -0.292954 7 C -0.259913 8 H 0.051098 9 H 0.106564 10 H 0.112379 11 H 0.112533 12 H 0.100027 13 N -0.045187 14 C 0.140449 15 C 0.545758 16 C -0.338557 17 C -0.204457 18 C 0.029385 19 C -0.250380 20 C -0.120059 21 H 0.098838 22 H 0.126047 23 H 0.134426 24 H 0.128104 25 H 0.120873 26 H 0.152236 27 H 0.230500 28 H 0.182361 29 H 0.188980 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.299141 2 C 1.101501 3 C -0.275094 4 C 0.037818 5 C 0.082145 6 C -0.186391 7 C -0.208814 13 N 0.185312 14 C 0.292685 15 C 0.545758 16 C -0.217684 17 C -0.076353 18 C 0.163811 19 C -0.124333 20 C -0.021221 Electronic spatial extent (au): = 5217.1917 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.4874 Y= -1.4161 Z= -0.0550 Tot= 4.7059 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.1933 YY= -65.9726 ZZ= -92.4654 XY= 1.2780 XZ= 0.3424 YZ= -0.5162 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.3505 YY= -5.4289 ZZ= -31.9216 XY= 1.2780 XZ= 0.3424 YZ= -0.5162 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 94.5189 YYY= -2.9762 ZZZ= -0.0295 XYY= 11.8883 XXY= 15.5305 XXZ= -1.6219 XZZ= 3.2043 YZZ= -4.8529 YYZ= 1.0982 XYZ= -3.0859 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4366.2683 YYYY= -651.4994 ZZZZ= -112.2828 XXXY= 32.5201 XXXZ= 7.8121 YYYX= 4.1529 YYYZ= -1.1199 ZZZX= 0.2028 ZZZY= -0.6587 XXYY= -955.1396 XXZZ= -1195.3264 YYZZ= -152.6951 XXYZ= 0.4126 YYXZ= 0.4295 ZZXY= 4.8591 N-N= 8.442261920713D+02 E-N=-3.057038155121D+03 KE= 5.939009025644D+02 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 -0.000594218 -0.000214477 0.000185347 2 6 0.000269799 -0.000052002 0.000512848 3 6 -0.000488407 -0.000707937 -0.000397124 4 6 -0.000354778 0.000247507 0.000383271 5 6 -0.000372401 -0.000140539 -0.000556137 6 6 0.000671833 0.000456614 0.000534347 7 6 -0.001426850 0.000775173 -0.001006991 8 1 0.002568200 -0.000365534 0.000116091 9 1 0.000638135 0.000129538 -0.000215680 10 1 0.000004992 -0.000063774 -0.000011571 11 1 -0.000524101 -0.000233594 -0.000097319 12 1 -0.000766717 -0.000018349 0.000289922 13 7 -0.009678238 -0.003400371 0.002509371 14 6 0.003574267 0.000947472 0.003486009 15 6 0.000633287 0.001145272 -0.000650565 16 6 -0.000285386 -0.000648210 -0.000075078 17 6 0.000054098 0.001088998 0.000182114 18 6 0.000258228 -0.001367797 -0.000021221 19 6 0.000118349 0.000582451 -0.000294439 20 6 0.000469617 -0.000890297 0.000083756 21 1 0.000170752 -0.000072283 -0.000067147 22 1 0.000134280 -0.000033951 -0.000059843 23 1 0.000093987 0.000151612 -0.000008429 24 1 -0.000065856 -0.000035968 0.000070629 25 1 -0.000475101 0.000042580 0.000231849 26 1 -0.006550747 -0.001916372 0.006395856 27 1 0.013154621 0.004776131 -0.011893775 28 1 -0.000830011 -0.000877193 0.000082308 29 1 -0.000401632 0.000695300 0.000291602 ------------------------------------------------------------------- Cartesian Forces: Max 0.013154621 RMS 0.002598191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018354340 RMS 0.001958547 Search for a local minimum. Step number 1 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00564 0.00642 0.01505 0.01612 0.01663 Eigenvalues --- 0.01881 0.01998 0.02111 0.02140 0.02144 Eigenvalues --- 0.02146 0.02172 0.02183 0.02191 0.02200 Eigenvalues --- 0.02202 0.02203 0.02212 0.02219 0.02231 Eigenvalues --- 0.02244 0.02260 0.02311 0.02975 0.04784 Eigenvalues --- 0.06401 0.10134 0.13369 0.15988 0.15994 Eigenvalues --- 0.15996 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21998 0.21999 0.22000 0.22000 0.22000 Eigenvalues --- 0.22003 0.22051 0.23467 0.23476 0.24991 Eigenvalues --- 0.25000 0.30831 0.33569 0.34313 0.34349 Eigenvalues --- 0.34642 0.34874 0.35277 0.35452 0.35520 Eigenvalues --- 0.35563 0.35578 0.35606 0.35686 0.35703 Eigenvalues --- 0.35729 0.40674 0.40970 0.41678 0.42160 Eigenvalues --- 0.42439 0.42537 0.45044 0.45608 0.46315 Eigenvalues --- 0.46733 0.47118 0.47171 0.47593 0.48787 Eigenvalues --- 0.66375 RFO step: Lambda=-2.16224535D-03 EMin= 5.64486377D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11270367 RMS(Int)= 0.00338623 Iteration 2 RMS(Cart)= 0.00597719 RMS(Int)= 0.00001566 Iteration 3 RMS(Cart)= 0.00001451 RMS(Int)= 0.00001433 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86337 -0.00045 0.00000 -0.00145 -0.00145 2.86192 R2 2.79561 -0.00145 0.00000 -0.00416 -0.00416 2.79144 R3 2.06746 -0.00110 0.00000 -0.00319 -0.00319 2.06427 R4 2.06805 -0.00085 0.00000 -0.00246 -0.00246 2.06559 R5 2.64267 -0.00123 0.00000 -0.00270 -0.00270 2.63997 R6 2.63328 -0.00157 0.00000 -0.00341 -0.00341 2.62986 R7 2.62125 0.00004 0.00000 0.00011 0.00011 2.62136 R8 2.05227 -0.00080 0.00000 -0.00225 -0.00225 2.05002 R9 2.63298 -0.00079 0.00000 -0.00162 -0.00162 2.63136 R10 2.04747 -0.00052 0.00000 -0.00144 -0.00144 2.04603 R11 2.62352 -0.00118 0.00000 -0.00244 -0.00244 2.62108 R12 2.04576 -0.00001 0.00000 -0.00003 -0.00003 2.04573 R13 2.63430 -0.00000 0.00000 -0.00003 -0.00003 2.63427 R14 2.04771 -0.00065 0.00000 -0.00182 -0.00182 2.04589 R15 2.05880 -0.00243 0.00000 -0.00691 -0.00691 2.05189 R16 2.46226 -0.00881 0.00000 -0.01323 -0.01323 2.44903 R17 1.96035 -0.01835 0.00000 -0.04381 -0.04381 1.91654 R18 2.70648 -0.00071 0.00000 -0.00174 -0.00174 2.70474 R19 2.08063 -0.00927 0.00000 -0.02743 -0.02743 2.05320 R20 2.66215 -0.00019 0.00000 -0.00045 -0.00044 2.66171 R21 2.66574 -0.00069 0.00000 -0.00159 -0.00158 2.66416 R22 2.61735 -0.00041 0.00000 -0.00086 -0.00087 2.61648 R23 2.04947 -0.00052 0.00000 -0.00146 -0.00146 2.04801 R24 2.63061 -0.00045 0.00000 -0.00093 -0.00095 2.62966 R25 2.04508 -0.00007 0.00000 -0.00020 -0.00020 2.04488 R26 2.64421 -0.00021 0.00000 -0.00042 -0.00043 2.64379 R27 2.04702 -0.00009 0.00000 -0.00024 -0.00024 2.04678 R28 2.60697 -0.00006 0.00000 -0.00011 -0.00011 2.60687 R29 2.04548 -0.00014 0.00000 -0.00040 -0.00040 2.04508 R30 2.04839 -0.00007 0.00000 -0.00020 -0.00020 2.04819 A1 1.98753 -0.00106 0.00000 -0.00529 -0.00529 1.98224 A2 1.92574 0.00015 0.00000 0.00058 0.00057 1.92631 A3 1.91318 0.00071 0.00000 0.00443 0.00442 1.91760 A4 1.87473 0.00046 0.00000 0.00190 0.00191 1.87664 A5 1.87628 -0.00015 0.00000 -0.00284 -0.00283 1.87345 A6 1.88288 -0.00008 0.00000 0.00139 0.00139 1.88426 A7 2.03329 0.00130 0.00000 0.00522 0.00522 2.03850 A8 2.17447 -0.00128 0.00000 -0.00501 -0.00501 2.16947 A9 2.07542 -0.00002 0.00000 -0.00023 -0.00024 2.07518 A10 2.10525 -0.00004 0.00000 -0.00018 -0.00019 2.10506 A11 2.09343 -0.00017 0.00000 -0.00107 -0.00107 2.09237 A12 2.08450 0.00021 0.00000 0.00124 0.00124 2.08575 A13 2.09691 0.00009 0.00000 0.00060 0.00060 2.09751 A14 2.08788 0.00010 0.00000 0.00057 0.00057 2.08845 A15 2.09840 -0.00019 0.00000 -0.00118 -0.00118 2.09722 A16 2.08808 -0.00025 0.00000 -0.00093 -0.00093 2.08715 A17 2.09815 0.00012 0.00000 0.00043 0.00043 2.09858 A18 2.09695 0.00013 0.00000 0.00050 0.00050 2.09745 A19 2.09810 0.00001 0.00000 0.00006 0.00005 2.09815 A20 2.09974 -0.00018 0.00000 -0.00110 -0.00110 2.09864 A21 2.08531 0.00017 0.00000 0.00108 0.00108 2.08639 A22 2.10246 0.00022 0.00000 0.00082 0.00081 2.10327 A23 2.14096 -0.00102 0.00000 -0.00605 -0.00604 2.13492 A24 2.03943 0.00080 0.00000 0.00516 0.00516 2.04460 A25 2.16174 0.00290 0.00000 0.01303 0.01303 2.17477 A26 2.03311 -0.00087 0.00000 -0.00296 -0.00296 2.03015 A27 2.08727 -0.00203 0.00000 -0.01010 -0.01010 2.07717 A28 2.20973 0.00164 0.00000 0.00741 0.00738 2.21711 A29 2.02483 -0.00215 0.00000 -0.01183 -0.01186 2.01298 A30 2.04858 0.00051 0.00000 0.00454 0.00451 2.05309 A31 2.04054 0.00065 0.00000 0.00278 0.00270 2.04325 A32 2.15704 -0.00063 0.00000 -0.00229 -0.00237 2.15467 A33 2.08530 -0.00002 0.00000 0.00001 -0.00004 2.08526 A34 2.09847 0.00019 0.00000 0.00080 0.00080 2.09927 A35 2.08920 -0.00006 0.00000 -0.00013 -0.00013 2.08907 A36 2.09546 -0.00013 0.00000 -0.00062 -0.00062 2.09483 A37 2.08798 -0.00010 0.00000 -0.00038 -0.00041 2.08757 A38 2.09549 0.00012 0.00000 0.00070 0.00069 2.09618 A39 2.09960 -0.00002 0.00000 -0.00016 -0.00017 2.09942 A40 2.10696 -0.00007 0.00000 -0.00022 -0.00026 2.10670 A41 2.09062 -0.00003 0.00000 -0.00026 -0.00027 2.09035 A42 2.08560 0.00010 0.00000 0.00051 0.00050 2.08611 A43 2.09479 0.00013 0.00000 0.00066 0.00065 2.09544 A44 2.09351 -0.00005 0.00000 -0.00020 -0.00021 2.09330 A45 2.09482 -0.00008 0.00000 -0.00039 -0.00039 2.09443 A46 2.09263 -0.00013 0.00000 -0.00058 -0.00057 2.09206 A47 2.11611 -0.00010 0.00000 -0.00071 -0.00072 2.11539 A48 2.07424 0.00024 0.00000 0.00139 0.00138 2.07562 D1 3.03428 -0.00075 0.00000 -0.08398 -0.08398 2.95030 D2 -0.11212 -0.00083 0.00000 -0.08871 -0.08872 -0.20084 D3 -1.13931 -0.00078 0.00000 -0.08476 -0.08477 -1.22407 D4 1.99748 -0.00086 0.00000 -0.08950 -0.08950 1.90798 D5 0.93184 -0.00035 0.00000 -0.07997 -0.07996 0.85187 D6 -2.21456 -0.00043 0.00000 -0.08471 -0.08470 -2.29926 D7 2.99996 -0.00058 0.00000 -0.05868 -0.05868 2.94128 D8 -0.19153 -0.00061 0.00000 -0.05978 -0.05979 -0.25132 D9 0.86210 -0.00041 0.00000 -0.05734 -0.05734 0.80476 D10 -2.32939 -0.00044 0.00000 -0.05844 -0.05844 -2.38784 D11 -1.16021 -0.00048 0.00000 -0.05849 -0.05848 -1.21869 D12 1.93149 -0.00050 0.00000 -0.05959 -0.05959 1.87190 D13 3.14127 -0.00006 0.00000 -0.00346 -0.00347 3.13780 D14 -0.00334 -0.00013 0.00000 -0.00618 -0.00619 -0.00954 D15 0.00420 0.00002 0.00000 0.00101 0.00101 0.00521 D16 -3.14042 -0.00005 0.00000 -0.00171 -0.00171 3.14106 D17 3.12981 0.00024 0.00000 0.01110 0.01108 3.14089 D18 -0.04016 0.00019 0.00000 0.00826 0.00825 -0.03191 D19 -0.01669 0.00016 0.00000 0.00627 0.00627 -0.01043 D20 3.09652 0.00011 0.00000 0.00343 0.00344 3.09996 D21 0.00837 -0.00011 0.00000 -0.00469 -0.00469 0.00367 D22 -3.13420 -0.00016 0.00000 -0.00673 -0.00673 -3.14093 D23 -3.13021 -0.00005 0.00000 -0.00198 -0.00198 -3.13219 D24 0.01040 -0.00010 0.00000 -0.00401 -0.00402 0.00639 D25 -0.00847 0.00003 0.00000 0.00109 0.00109 -0.00739 D26 3.13618 0.00002 0.00000 0.00073 0.00073 3.13692 D27 3.13410 0.00008 0.00000 0.00314 0.00314 3.13723 D28 -0.00443 0.00007 0.00000 0.00278 0.00278 -0.00165 D29 -0.00399 0.00015 0.00000 0.00617 0.00617 0.00218 D30 -3.13544 0.00003 0.00000 0.00112 0.00112 -3.13432 D31 3.13454 0.00016 0.00000 0.00653 0.00653 3.14107 D32 0.00309 0.00004 0.00000 0.00148 0.00148 0.00456 D33 0.01672 -0.00024 0.00000 -0.00991 -0.00992 0.00681 D34 -3.09809 -0.00016 0.00000 -0.00706 -0.00706 -3.10515 D35 -3.13492 -0.00012 0.00000 -0.00491 -0.00491 -3.13984 D36 0.03344 -0.00004 0.00000 -0.00206 -0.00205 0.03139 D37 -3.12282 -0.00109 0.00000 -0.03607 -0.03605 3.12432 D38 0.00846 -0.00075 0.00000 -0.02300 -0.02302 -0.01457 D39 0.07013 -0.00110 0.00000 -0.03516 -0.03513 0.03500 D40 -3.08178 -0.00076 0.00000 -0.02208 -0.02211 -3.10388 D41 -3.02837 -0.00024 0.00000 -0.01605 -0.01603 -3.04440 D42 0.13991 -0.00069 0.00000 -0.03767 -0.03764 0.10226 D43 0.12366 -0.00056 0.00000 -0.02920 -0.02923 0.09443 D44 -2.99125 -0.00102 0.00000 -0.05082 -0.05085 -3.04209 D45 -3.13720 -0.00025 0.00000 -0.01260 -0.01262 3.13336 D46 0.01575 -0.00037 0.00000 -0.01796 -0.01798 -0.00223 D47 -0.02114 0.00017 0.00000 0.00804 0.00805 -0.01309 D48 3.13181 0.00005 0.00000 0.00268 0.00269 3.13450 D49 3.12312 0.00043 0.00000 0.01961 0.01959 -3.14048 D50 0.00371 0.00030 0.00000 0.01438 0.01436 0.01808 D51 0.00886 -0.00005 0.00000 -0.00257 -0.00256 0.00629 D52 -3.11055 -0.00018 0.00000 -0.00780 -0.00779 -3.11833 D53 0.02484 -0.00035 0.00000 -0.01492 -0.01493 0.00991 D54 -3.13285 -0.00007 0.00000 -0.00301 -0.00301 -3.13586 D55 -3.12815 -0.00023 0.00000 -0.00954 -0.00955 -3.13770 D56 -0.00265 0.00006 0.00000 0.00237 0.00237 -0.00028 D57 -0.01646 0.00040 0.00000 0.01649 0.01649 0.00003 D58 3.12838 0.00011 0.00000 0.00462 0.00462 3.13301 D59 3.14127 0.00012 0.00000 0.00454 0.00454 -3.13738 D60 0.00293 -0.00017 0.00000 -0.00733 -0.00733 -0.00440 D61 0.00425 -0.00027 0.00000 -0.01106 -0.01106 -0.00681 D62 3.13393 -0.00011 0.00000 -0.00436 -0.00437 3.12956 D63 -3.14058 0.00002 0.00000 0.00078 0.00078 -3.13981 D64 -0.01091 0.00018 0.00000 0.00747 0.00747 -0.00344 D65 -0.00051 0.00009 0.00000 0.00404 0.00404 0.00352 D66 3.11942 0.00022 0.00000 0.00912 0.00912 3.12854 D67 -3.13018 -0.00007 0.00000 -0.00266 -0.00266 -3.13284 D68 -0.01024 0.00006 0.00000 0.00242 0.00242 -0.00783 Item Value Threshold Converged? Maximum Force 0.018354 0.000450 NO RMS Force 0.001959 0.000300 NO Maximum Displacement 0.495326 0.001800 NO RMS Displacement 0.114068 0.001200 NO Predicted change in Energy=-1.167221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018353 -0.014563 -0.009912 2 6 0 0.008377 0.003660 1.504410 3 6 0 1.244797 -0.114679 2.143867 4 6 0 1.327922 -0.102838 3.528486 5 6 0 0.174246 0.023292 4.297939 6 6 0 -1.056960 0.145808 3.671094 7 6 0 -1.139350 0.140092 2.279546 8 1 0 -2.123571 0.274073 1.840970 9 1 0 -1.960019 0.251255 4.258861 10 1 0 0.237530 0.028297 5.378629 11 1 0 2.294268 -0.194998 4.008014 12 1 0 2.149643 -0.222308 1.555219 13 7 0 -1.326128 -0.143537 -0.608046 14 6 0 -1.592418 0.029680 -1.864479 15 6 0 -2.867552 -0.100816 -2.501336 16 6 0 -2.898358 0.017859 -3.904508 17 6 0 -4.095094 -0.106929 -4.589579 18 6 0 -5.271065 -0.338785 -3.882637 19 6 0 -5.256595 -0.446978 -2.487871 20 6 0 -4.067444 -0.331899 -1.798175 21 1 0 -4.079206 -0.406499 -0.716956 22 1 0 -6.180108 -0.616271 -1.949687 23 1 0 -6.209844 -0.428863 -4.415279 24 1 0 -4.114650 -0.020530 -5.668049 25 1 0 -1.979022 0.202097 -4.448025 26 1 0 -0.743775 0.300421 -2.486577 27 1 0 -2.071090 -0.429914 0.017730 28 1 0 0.464396 0.903845 -0.398283 29 1 0 0.616144 -0.856960 -0.367400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514465 0.000000 3 C 2.480515 1.397012 0.000000 4 C 3.773993 2.418558 1.387162 0.000000 5 C 4.310837 2.798517 2.409386 1.392457 0.000000 6 C 3.838206 2.418609 2.774591 2.402046 1.387015 7 C 2.570178 1.391664 2.401556 2.776022 2.411034 8 H 2.845508 2.175224 3.404229 3.860386 3.373358 9 H 4.712435 3.394537 3.857194 3.386648 2.146760 10 H 5.393168 3.881069 3.390975 2.151554 1.082554 11 H 4.621264 3.395997 2.140767 1.082712 2.150861 12 H 2.652393 2.153755 1.084822 2.140860 3.388957 13 N 1.477169 2.503007 3.766100 4.914930 5.132995 14 C 2.456819 3.729965 4.912990 6.134331 6.410658 15 C 3.813539 4.932331 6.203992 7.345799 7.449703 16 C 4.865812 6.140497 7.332540 8.551339 8.759055 17 C 6.156486 7.347613 8.593823 9.762791 9.860638 18 C 6.563616 7.550500 8.878368 9.926079 9.833836 19 C 5.844000 6.622787 7.989463 8.925852 8.704159 20 C 4.471277 5.256614 6.618669 7.585233 7.435099 21 H 4.176543 4.670228 6.050989 6.881353 6.589821 22 H 6.522707 7.114244 8.493409 9.308304 8.934187 23 H 7.639983 8.596283 9.934425 10.955712 10.811162 24 H 7.006873 8.273096 9.474100 10.686657 10.849768 25 H 4.871682 6.278584 7.344821 8.640230 9.008907 26 H 2.610348 4.072073 5.056455 6.374600 6.851949 27 H 2.130505 2.592757 3.951574 4.897517 4.854597 28 H 1.092364 2.153725 2.847621 4.144708 4.786864 29 H 1.093061 2.147957 2.693074 4.031532 4.768176 6 7 8 9 10 6 C 0.000000 7 C 1.393996 0.000000 8 H 2.122137 1.085814 0.000000 9 H 1.082638 2.145586 2.423523 0.000000 10 H 2.145971 3.393024 4.260310 2.476452 0.000000 11 H 3.385320 3.858707 4.943016 4.284976 2.481656 12 H 3.859370 3.387249 4.311428 4.941990 4.282225 13 N 4.297349 2.907493 2.609213 4.923866 6.189898 14 C 5.562623 4.170181 3.751294 6.138364 7.470699 15 C 6.437232 5.089357 4.421501 6.829922 8.470659 16 C 7.797234 6.430519 5.803142 8.220434 9.798497 17 C 8.805274 7.482134 6.736767 9.109430 10.869917 18 C 8.663276 7.434574 6.560639 8.808811 10.781949 19 C 7.478046 6.326502 5.392088 7.541441 9.606931 20 C 6.261319 5.042254 4.170038 6.439642 8.376698 21 H 5.356678 4.233266 3.290998 5.448150 7.481939 22 H 7.643337 6.623273 5.622926 7.556972 9.762468 23 H 9.605826 8.417501 7.505492 9.683196 11.734491 24 H 9.828364 8.487785 7.774096 10.161685 11.873204 25 H 8.171502 6.780052 6.291067 8.707045 10.075040 26 H 6.167568 4.785197 4.542268 6.854385 7.930856 27 H 3.834969 2.511744 1.955136 4.296920 5.854821 28 H 4.410099 3.213424 3.479719 5.290808 5.847288 29 H 4.484892 3.328993 3.696238 5.409902 5.826138 11 12 13 14 15 11 H 0.000000 12 H 2.457207 0.000000 13 N 5.866679 4.094741 0.000000 14 C 7.045778 5.075515 1.295971 0.000000 15 C 8.308122 6.453111 2.441795 1.431287 0.000000 16 C 9.466608 7.439664 3.655765 2.422258 1.408518 17 C 10.712157 8.761769 4.849858 3.702461 2.422324 18 C 10.932397 9.200584 5.130652 4.212026 2.782354 19 C 9.963711 8.440936 4.367423 3.747267 2.414029 20 C 8.614055 7.064661 2.994445 2.502176 1.409814 21 H 7.936702 6.632892 2.767751 2.773297 2.178431 22 H 10.367581 9.045680 5.058123 4.633726 3.397505 23 H 11.971904 10.274753 6.198961 5.295042 3.865451 24 H 11.607363 9.563351 5.778808 4.564134 3.404376 25 H 9.482789 7.298282 3.910393 2.617995 2.161212 26 H 7.187131 4.998122 2.016213 1.086509 2.161398 27 H 5.918944 4.496839 1.014187 1.995762 2.662396 28 H 4.896054 2.815040 2.084943 2.672897 4.066208 29 H 4.732710 2.539855 2.083100 2.811605 4.154705 16 17 18 19 20 16 C 0.000000 17 C 1.384584 0.000000 18 C 2.399460 1.391557 0.000000 19 C 2.790021 2.425261 1.399031 0.000000 20 C 2.434282 2.800591 2.407017 1.379494 0.000000 21 H 3.425634 3.884225 3.383290 2.126975 1.083854 22 H 3.872122 3.402314 2.153985 1.082210 2.137095 23 H 3.380295 2.146203 1.083111 2.150330 3.383566 24 H 2.142643 1.082103 2.150879 3.405794 3.882668 25 H 1.083759 2.143198 3.383750 3.873756 3.415898 26 H 2.594725 3.977423 4.780578 4.574293 3.452608 27 H 4.033463 5.042639 5.045890 4.052871 2.700471 28 H 4.938288 6.275155 6.824980 6.238656 4.901462 29 H 5.062427 6.370644 6.876382 6.257279 4.925323 21 22 23 24 25 21 H 0.000000 22 H 2.444877 0.000000 23 H 4.268222 2.472883 0.000000 24 H 4.966242 4.295025 2.475077 0.000000 25 H 4.324585 4.955859 4.277738 2.469601 0.000000 26 H 3.841405 5.539161 5.842060 4.646244 2.320082 27 H 2.138420 4.559550 6.064723 6.055726 4.511195 28 H 4.739501 6.990497 7.903028 7.042199 4.781542 29 H 4.729843 6.982164 7.947497 7.153804 4.950554 26 27 28 29 26 H 0.000000 27 H 2.926894 0.000000 28 H 2.486919 2.894939 0.000000 29 H 2.771249 2.748076 1.767601 0.000000 Stoichiometry C14H14N(1+) Framework group C1[X(C14H14N)] Deg. of freedom 81 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 -1.237016 -1.320791 -0.017509 2 6 0 -2.478920 -0.454365 0.006641 3 6 0 -3.703001 -1.102983 -0.173808 4 6 0 -4.890679 -0.386405 -0.161358 5 6 0 -4.873955 0.993070 0.027604 6 6 0 -3.663326 1.644367 0.211997 7 6 0 -2.470523 0.922977 0.205601 8 1 0 -1.555199 1.477466 0.389221 9 1 0 -3.638445 2.715626 0.366565 10 1 0 -5.799917 1.553860 0.033172 11 1 0 -5.830713 -0.904847 -0.302135 12 1 0 -3.728111 -2.176113 -0.330652 13 7 0 0.020866 -0.548734 -0.078242 14 6 0 1.201838 -1.050315 0.104137 15 6 0 2.452353 -0.357181 0.038124 16 6 0 3.622180 -1.133184 0.153212 17 6 0 4.867824 -0.532123 0.088633 18 6 0 4.958208 0.846345 -0.078960 19 6 0 3.804280 1.630541 -0.182759 20 6 0 2.559386 1.038778 -0.127462 21 1 0 1.677638 1.665163 -0.197468 22 1 0 3.888914 2.702864 -0.301664 23 1 0 5.931224 1.320196 -0.121802 24 1 0 5.764740 -1.131728 0.172067 25 1 0 3.543908 -2.205771 0.287241 26 1 0 1.226029 -2.113246 0.327960 27 1 0 -0.064690 0.431730 -0.323080 28 1 0 -1.194439 -1.949246 0.874955 29 1 0 -1.258894 -1.977207 -0.891249 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1116958 0.2151156 0.1960687 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 845.4571206113 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.39D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 5.03D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269292/Gau-37706.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000476 -0.000035 0.000263 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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. SCF Done: E(RB3LYP) = -596.606121199 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0044 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 -0.000349575 0.000305497 0.000544016 2 6 0.000861913 -0.000981943 -0.000087672 3 6 0.000021947 -0.000953932 0.000003177 4 6 0.000119756 0.000334128 0.000088437 5 6 0.000043784 0.000065957 -0.000032128 6 6 0.000111157 -0.000201221 -0.000105222 7 6 -0.001361015 0.001388167 0.000358262 8 1 0.000435305 0.000092747 -0.000656520 9 1 -0.000031514 0.000077767 0.000002258 10 1 0.000045955 -0.000009549 0.000010162 11 1 0.000015064 -0.000100539 0.000000490 12 1 0.000005674 -0.000094605 0.000049149 13 7 0.000036031 0.000122362 -0.000420563 14 6 0.000019952 0.000271186 0.000200338 15 6 -0.000164390 0.000175864 -0.000283019 16 6 0.000142756 0.000207828 0.000182420 17 6 0.000043217 -0.000081414 0.000029167 18 6 -0.000065409 0.000239910 0.000091987 19 6 -0.000092317 -0.000027360 0.000030382 20 6 0.000092315 -0.000367361 -0.000084274 21 1 -0.000062264 -0.000132117 0.000053241 22 1 -0.000011326 -0.000073856 -0.000006323 23 1 0.000008360 -0.000128135 0.000005049 24 1 0.000008462 0.000018974 0.000007094 25 1 0.000026952 0.000062711 0.000014599 26 1 -0.000014755 0.000194881 -0.000378314 27 1 0.000072493 -0.000712125 0.000643656 28 1 -0.000402140 0.000026178 -0.000751157 29 1 0.000443613 0.000280001 0.000491308 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388167 RMS 0.000357113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001704212 RMS 0.000388492 Search for a local minimum. Step number 2 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.53D-03 DEPred=-1.17D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.82D-01 DXNew= 5.0454D-01 8.4644D-01 Trust test= 1.31D+00 RLast= 2.82D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00299 0.00617 0.01497 0.01594 0.01608 Eigenvalues --- 0.01884 0.02000 0.02110 0.02141 0.02141 Eigenvalues --- 0.02149 0.02175 0.02183 0.02192 0.02200 Eigenvalues --- 0.02202 0.02212 0.02217 0.02222 0.02235 Eigenvalues --- 0.02243 0.02260 0.02325 0.02876 0.04820 Eigenvalues --- 0.06405 0.10084 0.13346 0.15860 0.15992 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16222 Eigenvalues --- 0.21596 0.22000 0.22000 0.22000 0.22000 Eigenvalues --- 0.22014 0.22217 0.23471 0.23495 0.24709 Eigenvalues --- 0.25027 0.30817 0.34278 0.34316 0.34508 Eigenvalues --- 0.34704 0.35044 0.35296 0.35460 0.35521 Eigenvalues --- 0.35570 0.35594 0.35606 0.35686 0.35704 Eigenvalues --- 0.35729 0.40675 0.40969 0.42154 0.42434 Eigenvalues --- 0.42531 0.45035 0.45583 0.46294 0.46564 Eigenvalues --- 0.47062 0.47171 0.47558 0.48784 0.53229 Eigenvalues --- 0.70884 RFO step: Lambda=-1.45459239D-03 EMin= 2.99264836D-03 Quartic linear search produced a step of 0.55098. Iteration 1 RMS(Cart)= 0.22243197 RMS(Int)= 0.01393389 Iteration 2 RMS(Cart)= 0.03137276 RMS(Int)= 0.00018424 Iteration 3 RMS(Cart)= 0.00049529 RMS(Int)= 0.00002972 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00002972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86192 -0.00038 -0.00080 -0.00189 -0.00268 2.85924 R2 2.79144 -0.00005 -0.00229 -0.00072 -0.00302 2.78843 R3 2.06427 0.00013 -0.00176 0.00011 -0.00164 2.06263 R4 2.06559 -0.00013 -0.00136 -0.00085 -0.00221 2.06338 R5 2.63997 0.00005 -0.00149 -0.00018 -0.00166 2.63831 R6 2.62986 0.00034 -0.00188 0.00060 -0.00127 2.62859 R7 2.62136 0.00006 0.00006 0.00018 0.00025 2.62160 R8 2.05002 -0.00001 -0.00124 -0.00033 -0.00157 2.04845 R9 2.63136 0.00019 -0.00089 0.00035 -0.00055 2.63081 R10 2.04603 0.00002 -0.00079 -0.00009 -0.00089 2.04514 R11 2.62108 0.00029 -0.00135 0.00054 -0.00081 2.62027 R12 2.04573 0.00001 -0.00002 0.00005 0.00003 2.04576 R13 2.63427 -0.00008 -0.00002 -0.00023 -0.00025 2.63402 R14 2.04589 0.00004 -0.00100 -0.00009 -0.00109 2.04480 R15 2.05189 -0.00012 -0.00381 -0.00134 -0.00514 2.04675 R16 2.44903 0.00020 -0.00729 -0.00128 -0.00857 2.44046 R17 1.91654 0.00054 -0.02414 -0.00367 -0.02781 1.88872 R18 2.70474 0.00006 -0.00096 -0.00002 -0.00098 2.70376 R19 2.05320 0.00025 -0.01511 -0.00235 -0.01746 2.03574 R20 2.66171 -0.00025 -0.00024 -0.00087 -0.00110 2.66061 R21 2.66416 0.00013 -0.00087 0.00020 -0.00065 2.66351 R22 2.61648 0.00002 -0.00048 -0.00007 -0.00055 2.61593 R23 2.04801 0.00003 -0.00081 -0.00008 -0.00089 2.04712 R24 2.62966 0.00011 -0.00052 0.00021 -0.00033 2.62933 R25 2.04488 -0.00001 -0.00011 -0.00005 -0.00016 2.04472 R26 2.64379 -0.00005 -0.00024 -0.00020 -0.00045 2.64334 R27 2.04678 0.00000 -0.00013 -0.00003 -0.00016 2.04663 R28 2.60687 0.00000 -0.00006 0.00000 -0.00005 2.60682 R29 2.04508 0.00002 -0.00022 0.00002 -0.00020 2.04488 R30 2.04819 0.00006 -0.00011 0.00022 0.00011 2.04830 A1 1.98224 -0.00127 -0.00291 -0.00900 -0.01191 1.97033 A2 1.92631 0.00049 0.00032 0.00477 0.00508 1.93139 A3 1.91760 0.00037 0.00244 0.00205 0.00445 1.92205 A4 1.87664 0.00039 0.00105 0.00312 0.00419 1.88082 A5 1.87345 0.00028 -0.00156 -0.00045 -0.00201 1.87144 A6 1.88426 -0.00022 0.00076 -0.00028 0.00047 1.88473 A7 2.03850 0.00123 0.00287 0.00740 0.01020 2.04870 A8 2.16947 -0.00170 -0.00276 -0.01027 -0.01310 2.15637 A9 2.07518 0.00047 -0.00013 0.00272 0.00256 2.07773 A10 2.10506 -0.00030 -0.00010 -0.00182 -0.00191 2.10315 A11 2.09237 0.00020 -0.00059 0.00121 0.00061 2.09298 A12 2.08575 0.00010 0.00069 0.00062 0.00129 2.08704 A13 2.09751 -0.00003 0.00033 -0.00012 0.00021 2.09772 A14 2.08845 0.00000 0.00032 0.00005 0.00036 2.08881 A15 2.09722 0.00003 -0.00065 0.00006 -0.00059 2.09663 A16 2.08715 0.00020 -0.00051 0.00116 0.00064 2.08779 A17 2.09858 -0.00015 0.00024 -0.00100 -0.00076 2.09782 A18 2.09745 -0.00005 0.00028 -0.00017 0.00012 2.09757 A19 2.09815 -0.00007 0.00003 -0.00041 -0.00038 2.09776 A20 2.09864 0.00005 -0.00060 0.00023 -0.00038 2.09826 A21 2.08639 0.00002 0.00060 0.00015 0.00074 2.08713 A22 2.10327 -0.00028 0.00045 -0.00158 -0.00112 2.10215 A23 2.13492 -0.00065 -0.00333 -0.00682 -0.01017 2.12475 A24 2.04460 0.00093 0.00285 0.00823 0.01106 2.05566 A25 2.17477 0.00082 0.00718 0.00673 0.01390 2.18867 A26 2.03015 -0.00098 -0.00163 -0.00799 -0.00963 2.02053 A27 2.07717 0.00016 -0.00556 0.00113 -0.00444 2.07273 A28 2.21711 -0.00027 0.00407 -0.00084 0.00321 2.22033 A29 2.01298 0.00046 -0.00653 0.00234 -0.00421 2.00877 A30 2.05309 -0.00019 0.00249 -0.00148 0.00099 2.05408 A31 2.04325 -0.00016 0.00149 -0.00058 0.00079 2.04404 A32 2.15467 0.00007 -0.00131 0.00010 -0.00132 2.15335 A33 2.08526 0.00010 -0.00002 0.00052 0.00044 2.08570 A34 2.09927 -0.00009 0.00044 -0.00052 -0.00007 2.09920 A35 2.08907 0.00002 -0.00007 0.00006 -0.00003 2.08904 A36 2.09483 0.00007 -0.00034 0.00047 0.00012 2.09495 A37 2.08757 0.00005 -0.00023 0.00030 0.00004 2.08761 A38 2.09618 -0.00004 0.00038 -0.00020 0.00017 2.09635 A39 2.09942 -0.00002 -0.00010 -0.00010 -0.00021 2.09922 A40 2.10670 0.00002 -0.00014 0.00014 -0.00003 2.10667 A41 2.09035 0.00001 -0.00015 0.00007 -0.00008 2.09027 A42 2.08611 -0.00003 0.00028 -0.00017 0.00011 2.08621 A43 2.09544 -0.00009 0.00036 -0.00046 -0.00011 2.09533 A44 2.09330 0.00004 -0.00012 0.00015 0.00002 2.09332 A45 2.09443 0.00006 -0.00022 0.00033 0.00010 2.09453 A46 2.09206 0.00001 -0.00031 0.00005 -0.00024 2.09182 A47 2.11539 0.00008 -0.00040 0.00060 0.00018 2.11556 A48 2.07562 -0.00009 0.00076 -0.00057 0.00016 2.07578 D1 2.95030 -0.00086 -0.04627 -0.15014 -0.19643 2.75386 D2 -0.20084 -0.00106 -0.04888 -0.16785 -0.21672 -0.41756 D3 -1.22407 -0.00088 -0.04670 -0.14887 -0.19560 -1.41968 D4 1.90798 -0.00109 -0.04931 -0.16657 -0.21588 1.69209 D5 0.85187 -0.00062 -0.04406 -0.14498 -0.18904 0.66283 D6 -2.29926 -0.00083 -0.04667 -0.16269 -0.20932 -2.50859 D7 2.94128 -0.00059 -0.03233 -0.10608 -0.13843 2.80284 D8 -0.25132 -0.00062 -0.03294 -0.10930 -0.14226 -0.39358 D9 0.80476 -0.00066 -0.03159 -0.10852 -0.14011 0.66465 D10 -2.38784 -0.00069 -0.03220 -0.11174 -0.14394 -2.53178 D11 -1.21869 -0.00074 -0.03222 -0.10953 -0.14173 -1.36042 D12 1.87190 -0.00077 -0.03283 -0.11275 -0.14556 1.72634 D13 3.13780 -0.00022 -0.00191 -0.01584 -0.01788 3.11992 D14 -0.00954 -0.00020 -0.00341 -0.01490 -0.01843 -0.02797 D15 0.00521 -0.00002 0.00056 0.00095 0.00154 0.00675 D16 3.14106 0.00000 -0.00094 0.00189 0.00099 -3.14113 D17 3.14089 0.00018 0.00611 0.01438 0.02035 -3.12194 D18 -0.03191 0.00008 0.00455 0.00797 0.01247 -0.01944 D19 -0.01043 -0.00003 0.00345 -0.00366 -0.00021 -0.01064 D20 3.09996 -0.00012 0.00189 -0.01006 -0.00809 3.09186 D21 0.00367 0.00004 -0.00259 0.00172 -0.00090 0.00278 D22 -3.14093 -0.00003 -0.00371 -0.00227 -0.00599 3.13627 D23 -3.13219 0.00002 -0.00109 0.00079 -0.00035 -3.13255 D24 0.00639 -0.00005 -0.00221 -0.00320 -0.00544 0.00095 D25 -0.00739 -0.00002 0.00060 -0.00169 -0.00108 -0.00847 D26 3.13692 -0.00002 0.00040 -0.00099 -0.00057 3.13635 D27 3.13723 0.00005 0.00173 0.00232 0.00403 3.14126 D28 -0.00165 0.00005 0.00153 0.00302 0.00454 0.00289 D29 0.00218 -0.00002 0.00340 -0.00102 0.00241 0.00459 D30 -3.13432 0.00007 0.00062 0.00507 0.00570 -3.12862 D31 3.14107 -0.00003 0.00360 -0.00172 0.00189 -3.14022 D32 0.00456 0.00007 0.00081 0.00437 0.00519 0.00975 D33 0.00681 0.00005 -0.00546 0.00371 -0.00178 0.00503 D34 -3.10515 0.00016 -0.00389 0.01005 0.00616 -3.09899 D35 -3.13984 -0.00005 -0.00271 -0.00234 -0.00506 3.13829 D36 0.03139 0.00007 -0.00113 0.00400 0.00288 0.03428 D37 3.12432 -0.00054 -0.01986 -0.02579 -0.04564 3.07867 D38 -0.01457 -0.00066 -0.01268 -0.03212 -0.04483 -0.05939 D39 0.03500 -0.00048 -0.01936 -0.02225 -0.04159 -0.00659 D40 -3.10388 -0.00060 -0.01218 -0.02858 -0.04078 3.13853 D41 -3.04440 -0.00056 -0.00883 -0.04223 -0.05105 -3.09544 D42 0.10226 -0.00068 -0.02074 -0.05076 -0.07149 0.03078 D43 0.09443 -0.00044 -0.01611 -0.03576 -0.05189 0.04254 D44 -3.04209 -0.00056 -0.02802 -0.04430 -0.07233 -3.11442 D45 3.13336 -0.00007 -0.00696 -0.00508 -0.01206 3.12130 D46 -0.00223 -0.00010 -0.00991 -0.00693 -0.01687 -0.01910 D47 -0.01309 0.00004 0.00444 0.00311 0.00755 -0.00554 D48 3.13450 0.00002 0.00148 0.00125 0.00274 3.13724 D49 -3.14048 0.00010 0.01079 0.00722 0.01798 -3.12250 D50 0.01808 0.00001 0.00791 0.00100 0.00889 0.02697 D51 0.00629 -0.00002 -0.00141 -0.00151 -0.00292 0.00337 D52 -3.11833 -0.00012 -0.00429 -0.00773 -0.01201 -3.13035 D53 0.00991 -0.00002 -0.00823 -0.00179 -0.01002 -0.00011 D54 -3.13586 -0.00001 -0.00166 -0.00082 -0.00248 -3.13834 D55 -3.13770 0.00000 -0.00526 0.00008 -0.00520 3.14029 D56 -0.00028 0.00002 0.00131 0.00104 0.00235 0.00206 D57 0.00003 -0.00002 0.00909 -0.00112 0.00796 0.00799 D58 3.13301 0.00008 0.00255 0.00520 0.00774 3.14075 D59 -3.13738 -0.00003 0.00250 -0.00209 0.00040 -3.13698 D60 -0.00440 0.00007 -0.00404 0.00423 0.00019 -0.00421 D61 -0.00681 0.00005 -0.00609 0.00271 -0.00338 -0.01018 D62 3.12956 0.00009 -0.00241 0.00572 0.00332 3.13288 D63 -3.13981 -0.00006 0.00043 -0.00359 -0.00316 3.14022 D64 -0.00344 -0.00001 0.00412 -0.00058 0.00353 0.00010 D65 0.00352 -0.00003 0.00222 -0.00135 0.00087 0.00439 D66 3.12854 0.00007 0.00502 0.00473 0.00975 3.13829 D67 -3.13284 -0.00007 -0.00147 -0.00437 -0.00583 -3.13867 D68 -0.00783 0.00003 0.00133 0.00172 0.00305 -0.00478 Item Value Threshold Converged? Maximum Force 0.001704 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 1.027396 0.001800 NO RMS Displacement 0.241695 0.001200 NO Predicted change in Energy=-1.353112D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050477 -0.054363 -0.026134 2 6 0 0.022898 0.003847 1.485538 3 6 0 1.192100 -0.347015 2.163077 4 6 0 1.246766 -0.291972 3.548198 5 6 0 0.131655 0.111738 4.277354 6 6 0 -1.030777 0.468197 3.610789 7 6 0 -1.084379 0.417372 2.218883 8 1 0 -1.998011 0.742685 1.736665 9 1 0 -1.899357 0.794929 4.167267 10 1 0 0.172678 0.150067 5.358467 11 1 0 2.158370 -0.571675 4.060051 12 1 0 2.063554 -0.670846 1.605639 13 7 0 -1.293954 -0.184610 -0.620149 14 6 0 -1.601592 0.093337 -1.843224 15 6 0 -2.871355 -0.084917 -2.478064 16 6 0 -2.956049 0.238566 -3.845713 17 6 0 -4.146861 0.068231 -4.530710 18 6 0 -5.261440 -0.425203 -3.859754 19 6 0 -5.193715 -0.741708 -2.498923 20 6 0 -4.010255 -0.577360 -1.809473 21 1 0 -3.979023 -0.825324 -0.754765 22 1 0 -6.070359 -1.117029 -1.987475 23 1 0 -6.194550 -0.558701 -4.393077 24 1 0 -4.208174 0.314837 -5.582468 25 1 0 -2.083716 0.621110 -4.361672 26 1 0 -0.798816 0.500581 -2.435011 27 1 0 -1.998840 -0.563060 -0.021109 28 1 0 0.510678 0.845669 -0.437863 29 1 0 0.635475 -0.914375 -0.358378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513044 0.000000 3 C 2.486282 1.396136 0.000000 4 C 3.776694 2.416594 1.387292 0.000000 5 C 4.307458 2.796016 2.409391 1.392165 0.000000 6 C 3.830064 2.417135 2.775180 2.401869 1.386585 7 C 2.559401 1.390992 2.402032 2.775695 2.410281 8 H 2.817631 2.166338 3.397952 3.857557 3.374711 9 H 4.701890 3.393015 3.857191 3.385660 2.145665 10 H 5.389866 3.878581 3.390697 2.150845 1.082569 11 H 4.626849 3.394050 2.140714 1.082242 2.149848 12 H 2.663685 2.152652 1.083991 2.141080 3.388618 13 N 1.475571 2.490690 3.735397 4.882817 5.109376 14 C 2.460277 3.705083 4.903986 6.109750 6.361286 15 C 3.814446 4.908638 6.174185 7.301892 7.395433 16 C 4.869722 6.111585 7.324999 8.521447 8.691043 17 C 6.158236 7.320265 8.572265 9.720582 9.792323 18 C 6.561297 7.528643 8.827729 9.861656 9.776825 19 C 5.838551 6.606424 7.916354 8.845888 8.660593 20 C 4.465799 5.240346 6.549711 7.511481 7.394575 21 H 4.166791 4.660671 5.956769 6.790348 6.564905 22 H 6.514656 7.102533 8.400198 9.212204 8.900726 23 H 7.637074 8.575036 9.878794 10.886146 10.753917 24 H 7.010368 8.243506 9.465436 10.653340 10.774574 25 H 4.879337 6.245695 7.364821 8.630867 8.933090 26 H 2.613799 4.036417 5.081789 6.372702 6.787696 27 H 2.111515 2.584336 3.872911 4.831914 4.844703 28 H 1.091496 2.155473 2.941381 4.210075 4.787022 29 H 1.091892 2.149049 2.643760 4.002799 4.774595 6 7 8 9 10 6 C 0.000000 7 C 1.393865 0.000000 8 H 2.126788 1.083091 0.000000 9 H 1.082060 2.145447 2.433165 0.000000 10 H 2.145667 3.392437 4.263864 2.475507 0.000000 11 H 3.384350 3.857918 4.939753 4.283019 2.479872 12 H 3.859136 3.386704 4.302504 4.941164 4.281708 13 N 4.289086 2.909709 2.628715 4.923959 6.164971 14 C 5.496600 4.107703 3.659837 6.058622 7.417251 15 C 6.384967 5.050435 4.383103 6.773429 8.410266 16 C 7.704469 6.349366 5.686380 8.101481 9.721816 17 C 8.726624 7.420088 6.659762 9.013000 10.791707 18 C 8.631668 7.423450 6.582844 8.787798 10.716164 19 C 7.491496 6.363003 5.509641 7.592901 9.556778 20 C 6.272935 5.077193 4.285643 6.485406 8.330993 21 H 5.424336 4.331956 3.548279 5.583604 7.453832 22 H 7.697460 6.701331 5.823381 7.676828 9.723369 23 H 9.580237 8.413357 7.541769 9.672667 11.667757 24 H 9.728070 8.404147 7.657517 10.030875 11.786563 25 H 8.043146 6.659120 6.100150 8.532702 9.989709 26 H 6.050335 4.663389 4.347362 6.699844 7.861613 27 H 3.897604 2.610565 2.189689 4.404149 5.844987 28 H 4.348580 3.128249 3.321549 5.197890 5.847695 29 H 4.521304 3.372495 3.751040 5.461553 5.833484 11 12 13 14 15 11 H 0.000000 12 H 2.458244 0.000000 13 N 5.828604 4.057514 0.000000 14 C 7.030520 5.090376 1.291437 0.000000 15 C 8.263293 6.432206 2.439259 1.430768 0.000000 16 C 9.450655 7.465969 3.653205 2.421902 1.407934 17 C 10.675513 8.761864 4.847215 3.701568 2.421513 18 C 10.853495 9.142560 5.127755 4.210673 2.781612 19 C 9.854045 8.337890 4.364434 3.745743 2.413538 20 C 8.514885 6.968708 2.991160 2.500526 1.409471 21 H 7.804767 6.489076 2.763735 2.771437 2.178277 22 H 10.226532 8.903375 5.055001 4.632027 3.396993 23 H 11.883888 10.207519 6.196028 5.293597 3.864630 24 H 11.588656 9.590361 5.776394 4.563472 3.403558 25 H 9.504917 7.380908 3.907928 2.617931 2.160283 26 H 7.216683 5.088443 2.002091 1.077268 2.154084 27 H 5.825661 4.377324 0.999469 1.977061 2.650761 28 H 4.995496 2.981131 2.086001 2.646267 4.057901 29 H 4.686061 2.440508 2.079369 2.867877 4.180781 16 17 18 19 20 16 C 0.000000 17 C 1.384292 0.000000 18 C 2.399086 1.391383 0.000000 19 C 2.789611 2.424884 1.398794 0.000000 20 C 2.433795 2.800104 2.406714 1.379467 0.000000 21 H 3.425244 3.883860 3.383142 2.127100 1.083914 22 H 3.871642 3.401872 2.153695 1.082104 2.137044 23 H 3.379811 2.145930 1.083027 2.150112 3.383268 24 H 2.142416 1.082020 2.150528 3.405265 3.882097 25 H 1.083290 2.142618 3.382990 3.872880 3.414908 26 H 2.590828 3.973447 4.775142 4.567549 3.444792 27 H 4.023240 5.034782 5.039719 4.047061 2.691513 28 H 4.899002 6.248878 6.829480 6.269596 4.934081 29 H 5.137103 6.422196 6.875502 6.212182 4.878736 21 22 23 24 25 21 H 0.000000 22 H 2.445067 0.000000 23 H 4.268133 2.472666 0.000000 24 H 4.965802 4.294409 2.474553 0.000000 25 H 4.323671 4.954923 4.276902 2.469305 0.000000 26 H 3.833401 5.532279 5.836955 4.643781 2.318948 27 H 2.127947 4.555299 6.059547 6.048188 4.499994 28 H 4.801047 7.040137 7.910503 7.001164 4.709308 29 H 4.632348 6.903857 7.940689 7.229316 5.077211 26 27 28 29 26 H 0.000000 27 H 2.897984 0.000000 28 H 2.412978 2.907899 0.000000 29 H 2.893388 2.678953 1.766252 0.000000 Stoichiometry C14H14N(1+) Framework group C1[X(C14H14N)] Deg. of freedom 81 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 -1.242348 -1.352763 -0.069210 2 6 0 -2.471997 -0.473420 -0.005789 3 6 0 -3.682544 -1.031410 -0.421023 4 6 0 -4.854688 -0.291409 -0.365763 5 6 0 -4.833640 1.019427 0.102627 6 6 0 -3.636135 1.577827 0.523090 7 6 0 -2.459141 0.832890 0.471964 8 1 0 -1.553599 1.293292 0.847612 9 1 0 -3.610673 2.591744 0.900155 10 1 0 -5.747446 1.598585 0.141227 11 1 0 -5.784841 -0.735497 -0.695687 12 1 0 -3.708935 -2.048373 -0.795357 13 7 0 0.013590 -0.580159 -0.124112 14 6 0 1.185950 -1.036355 0.167890 15 6 0 2.434536 -0.345963 0.060705 16 6 0 3.597862 -1.069643 0.385109 17 6 0 4.842640 -0.472988 0.281207 18 6 0 4.938507 0.847629 -0.146260 19 6 0 3.790212 1.581030 -0.462748 20 6 0 2.546126 0.993233 -0.364394 21 1 0 1.668294 1.579239 -0.611128 22 1 0 3.878614 2.609857 -0.786246 23 1 0 5.911079 1.317117 -0.227694 24 1 0 5.735165 -1.032548 0.528308 25 1 0 3.515398 -2.097842 0.716052 26 1 0 1.204607 -2.051739 0.527270 27 1 0 -0.067488 0.357572 -0.460303 28 1 0 -1.192271 -2.008233 0.802119 29 1 0 -1.275066 -1.980562 -0.961974 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0706581 0.2159189 0.1992654 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 846.7245046729 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.65D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 5.26D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269292/Gau-37706.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 -0.002670 0.000021 0.000462 Ang= -0.31 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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. SCF Done: E(RB3LYP) = -596.607979321 A.U. after 15 cycles NFock= 15 Conv=0.29D-08 -V/T= 2.0042 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 -0.000077207 0.001199776 0.001612188 2 6 0.002255431 -0.001731317 -0.000774056 3 6 -0.000258348 -0.001388983 0.000291669 4 6 0.000212049 0.000138088 0.000376148 5 6 0.000830351 -0.000157616 0.000272282 6 6 -0.000431701 -0.000160922 -0.001045780 7 6 -0.001177849 0.002270885 0.001694146 8 1 -0.001026294 0.000258432 -0.001774496 9 1 -0.000450172 0.000078120 0.000180886 10 1 0.000059999 -0.000004173 0.000048633 11 1 0.000354811 -0.000000309 0.000136838 12 1 0.000337778 -0.000352062 -0.000113228 13 7 0.007791237 0.003603267 -0.003333799 14 6 -0.003373034 0.000696863 -0.001760226 15 6 -0.000547803 -0.000748335 0.000080783 16 6 0.000107246 0.000559959 0.000268357 17 6 -0.000019207 -0.000461188 -0.000267185 18 6 -0.000303295 0.000713838 0.000166639 19 6 -0.000082718 -0.000298303 0.000142360 20 6 -0.000207526 0.000143461 -0.000014940 21 1 -0.000095860 -0.000316360 0.000024247 22 1 -0.000070831 -0.000063594 0.000033852 23 1 -0.000026743 -0.000151098 -0.000039600 24 1 0.000013642 0.000064986 -0.000042848 25 1 0.000316073 0.000055041 -0.000162954 26 1 0.004422739 0.002394956 -0.004393456 27 1 -0.009146967 -0.006835907 0.009406870 28 1 -0.000497673 0.000540745 -0.001690130 29 1 0.001091870 -0.000048251 0.000676800 ------------------------------------------------------------------- Cartesian Forces: Max 0.009406870 RMS 0.002150568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014677659 RMS 0.001571228 Search for a local minimum. Step number 3 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.86D-03 DEPred=-1.35D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-01 DXNew= 8.4853D-01 1.8961D+00 Trust test= 1.37D+00 RLast= 6.32D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.00614 0.01511 0.01596 0.01615 Eigenvalues --- 0.01902 0.02005 0.02109 0.02138 0.02141 Eigenvalues --- 0.02148 0.02182 0.02183 0.02195 0.02202 Eigenvalues --- 0.02203 0.02212 0.02217 0.02222 0.02239 Eigenvalues --- 0.02243 0.02261 0.02320 0.02968 0.04896 Eigenvalues --- 0.06417 0.09988 0.13354 0.15731 0.15992 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16182 Eigenvalues --- 0.21316 0.22000 0.22000 0.22000 0.22001 Eigenvalues --- 0.22027 0.22242 0.23456 0.23475 0.24600 Eigenvalues --- 0.25019 0.30812 0.34286 0.34326 0.34522 Eigenvalues --- 0.34724 0.35196 0.35328 0.35466 0.35521 Eigenvalues --- 0.35571 0.35604 0.35613 0.35686 0.35704 Eigenvalues --- 0.35729 0.40676 0.40969 0.42161 0.42436 Eigenvalues --- 0.42527 0.45049 0.45606 0.46322 0.46689 Eigenvalues --- 0.47077 0.47171 0.47561 0.48785 0.61915 Eigenvalues --- 1.21880 RFO step: Lambda=-1.19971375D-03 EMin= 5.42360852D-04 Quartic linear search produced a step of 0.71917. Iteration 1 RMS(Cart)= 0.26217410 RMS(Int)= 0.02783745 Iteration 2 RMS(Cart)= 0.08863007 RMS(Int)= 0.00200661 Iteration 3 RMS(Cart)= 0.00377390 RMS(Int)= 0.00007406 Iteration 4 RMS(Cart)= 0.00000648 RMS(Int)= 0.00007400 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85924 -0.00076 -0.00193 -0.00400 -0.00593 2.85331 R2 2.78843 0.00113 -0.00217 0.00054 -0.00163 2.78680 R3 2.06263 0.00087 -0.00118 0.00062 -0.00056 2.06206 R4 2.06338 0.00042 -0.00159 -0.00052 -0.00211 2.06126 R5 2.63831 0.00066 -0.00119 -0.00026 -0.00144 2.63688 R6 2.62859 0.00159 -0.00091 0.00155 0.00065 2.62925 R7 2.62160 0.00043 0.00018 0.00107 0.00125 2.62285 R8 2.04845 0.00043 -0.00113 -0.00026 -0.00139 2.04706 R9 2.63081 0.00051 -0.00040 0.00011 -0.00031 2.63050 R10 2.04514 0.00036 -0.00064 0.00011 -0.00053 2.04461 R11 2.62027 0.00156 -0.00058 0.00195 0.00135 2.62162 R12 2.04576 0.00005 0.00002 0.00014 0.00016 2.04592 R13 2.63402 -0.00044 -0.00018 -0.00108 -0.00126 2.63277 R14 2.04480 0.00048 -0.00078 0.00020 -0.00058 2.04422 R15 2.04675 0.00173 -0.00370 0.00042 -0.00328 2.04346 R16 2.44046 0.00618 -0.00616 0.00081 -0.00535 2.43511 R17 1.88872 0.01468 -0.02000 0.00760 -0.01240 1.87632 R18 2.70376 0.00079 -0.00071 0.00091 0.00021 2.70397 R19 2.03574 0.00661 -0.01256 0.00226 -0.01030 2.02545 R20 2.66061 0.00009 -0.00079 -0.00024 -0.00103 2.65958 R21 2.66351 0.00050 -0.00047 0.00022 -0.00023 2.66328 R22 2.61593 0.00035 -0.00040 0.00018 -0.00023 2.61571 R23 2.04712 0.00035 -0.00064 0.00007 -0.00057 2.04655 R24 2.62933 0.00027 -0.00024 0.00002 -0.00023 2.62910 R25 2.04472 0.00006 -0.00011 0.00003 -0.00009 2.04464 R26 2.64334 0.00016 -0.00032 0.00002 -0.00031 2.64303 R27 2.04663 0.00006 -0.00011 0.00002 -0.00010 2.04653 R28 2.60682 0.00010 -0.00004 0.00014 0.00012 2.60693 R29 2.04488 0.00010 -0.00014 0.00002 -0.00012 2.04476 R30 2.04830 0.00009 0.00008 0.00020 0.00028 2.04858 A1 1.97033 -0.00206 -0.00857 -0.01581 -0.02436 1.94597 A2 1.93139 0.00128 0.00366 0.01024 0.01386 1.94525 A3 1.92205 0.00022 0.00320 0.00340 0.00647 1.92852 A4 1.88082 0.00001 0.00301 -0.00067 0.00243 1.88325 A5 1.87144 0.00095 -0.00145 0.00269 0.00124 1.87267 A6 1.88473 -0.00036 0.00033 0.00040 0.00065 1.88537 A7 2.04870 0.00252 0.00734 0.01560 0.02278 2.07148 A8 2.15637 -0.00342 -0.00942 -0.02029 -0.02983 2.12654 A9 2.07773 0.00090 0.00184 0.00448 0.00626 2.08399 A10 2.10315 -0.00052 -0.00137 -0.00288 -0.00421 2.09894 A11 2.09298 0.00038 0.00044 0.00153 0.00195 2.09492 A12 2.08704 0.00014 0.00093 0.00136 0.00227 2.08931 A13 2.09772 -0.00016 0.00015 -0.00045 -0.00030 2.09742 A14 2.08881 0.00005 0.00026 0.00056 0.00081 2.08962 A15 2.09663 0.00011 -0.00043 -0.00014 -0.00058 2.09605 A16 2.08779 0.00053 0.00046 0.00206 0.00251 2.09030 A17 2.09782 -0.00032 -0.00054 -0.00152 -0.00205 2.09577 A18 2.09757 -0.00021 0.00008 -0.00054 -0.00045 2.09712 A19 2.09776 -0.00012 -0.00028 -0.00063 -0.00090 2.09686 A20 2.09826 0.00014 -0.00027 0.00015 -0.00013 2.09813 A21 2.08713 -0.00002 0.00053 0.00047 0.00100 2.08813 A22 2.10215 -0.00062 -0.00081 -0.00257 -0.00335 2.09880 A23 2.12475 -0.00083 -0.00731 -0.01155 -0.01890 2.10585 A24 2.05566 0.00146 0.00795 0.01415 0.02208 2.07774 A25 2.18867 -0.00031 0.01000 0.00860 0.01860 2.20727 A26 2.02053 -0.00114 -0.00692 -0.01139 -0.01832 2.00221 A27 2.07273 0.00145 -0.00319 0.00297 -0.00022 2.07251 A28 2.22033 -0.00121 0.00231 -0.00117 0.00114 2.22147 A29 2.00877 0.00153 -0.00302 0.00168 -0.00134 2.00743 A30 2.05408 -0.00031 0.00071 -0.00051 0.00020 2.05429 A31 2.04404 -0.00045 0.00057 -0.00035 0.00012 2.04415 A32 2.15335 0.00045 -0.00095 0.00027 -0.00079 2.15256 A33 2.08570 -0.00000 0.00032 0.00005 0.00032 2.08601 A34 2.09920 -0.00010 -0.00005 -0.00002 -0.00007 2.09913 A35 2.08904 0.00002 -0.00002 -0.00005 -0.00008 2.08896 A36 2.09495 0.00008 0.00008 0.00007 0.00014 2.09509 A37 2.08761 0.00006 0.00003 0.00003 0.00003 2.08764 A38 2.09635 -0.00006 0.00012 0.00005 0.00016 2.09652 A39 2.09922 0.00000 -0.00015 -0.00008 -0.00024 2.09898 A40 2.10667 0.00005 -0.00002 0.00004 0.00001 2.10668 A41 2.09027 0.00001 -0.00006 -0.00004 -0.00010 2.09017 A42 2.08621 -0.00005 0.00008 0.00003 0.00011 2.08632 A43 2.09533 -0.00008 -0.00008 -0.00008 -0.00015 2.09518 A44 2.09332 0.00003 0.00001 0.00005 0.00004 2.09336 A45 2.09453 0.00004 0.00007 0.00003 0.00008 2.09461 A46 2.09182 0.00008 -0.00017 0.00001 -0.00016 2.09165 A47 2.11556 0.00014 0.00013 0.00065 0.00072 2.11629 A48 2.07578 -0.00022 0.00012 -0.00061 -0.00055 2.07523 D1 2.75386 -0.00081 -0.14127 -0.12963 -0.27092 2.48294 D2 -0.41756 -0.00088 -0.15585 -0.13781 -0.29357 -0.71113 D3 -1.41968 -0.00130 -0.14067 -0.13407 -0.27489 -1.69456 D4 1.69209 -0.00138 -0.15526 -0.14226 -0.29754 1.39456 D5 0.66283 -0.00079 -0.13595 -0.12493 -0.26089 0.40194 D6 -2.50859 -0.00087 -0.15054 -0.13311 -0.28354 -2.79212 D7 2.80284 -0.00063 -0.09956 -0.10328 -0.20286 2.59999 D8 -0.39358 -0.00053 -0.10231 -0.09936 -0.20169 -0.59527 D9 0.66465 -0.00092 -0.10076 -0.10550 -0.20629 0.45836 D10 -2.53178 -0.00082 -0.10352 -0.10158 -0.20512 -2.73689 D11 -1.36042 -0.00099 -0.10193 -0.10701 -0.20890 -1.56932 D12 1.72634 -0.00089 -0.10468 -0.10308 -0.20773 1.51861 D13 3.11992 -0.00027 -0.01286 -0.01389 -0.02718 3.09274 D14 -0.02797 -0.00021 -0.01326 -0.01248 -0.02611 -0.05408 D15 0.00675 -0.00012 0.00111 -0.00564 -0.00444 0.00231 D16 -3.14113 -0.00006 0.00071 -0.00423 -0.00337 3.13868 D17 -3.12194 0.00003 0.01464 0.01071 0.02496 -3.09698 D18 -0.01944 0.00013 0.00897 0.01202 0.02077 0.00134 D19 -0.01064 -0.00002 -0.00015 0.00257 0.00242 -0.00822 D20 3.09186 0.00008 -0.00582 0.00388 -0.00177 3.09009 D21 0.00278 0.00015 -0.00065 0.00470 0.00395 0.00673 D22 3.13627 0.00012 -0.00430 0.00147 -0.00286 3.13341 D23 -3.13255 0.00008 -0.00025 0.00329 0.00288 -3.12966 D24 0.00095 0.00005 -0.00391 0.00006 -0.00392 -0.00297 D25 -0.00847 -0.00002 -0.00078 -0.00061 -0.00138 -0.00985 D26 3.13635 -0.00006 -0.00041 -0.00247 -0.00284 3.13351 D27 3.14126 0.00001 0.00289 0.00262 0.00545 -3.13648 D28 0.00289 -0.00003 0.00326 0.00076 0.00399 0.00688 D29 0.00459 -0.00012 0.00173 -0.00245 -0.00066 0.00393 D30 -3.12862 -0.00004 0.00410 -0.00127 0.00284 -3.12578 D31 -3.14022 -0.00009 0.00136 -0.00059 0.00080 -3.13942 D32 0.00975 -0.00001 0.00373 0.00059 0.00430 0.01405 D33 0.00503 0.00014 -0.00128 0.00143 0.00010 0.00512 D34 -3.09899 0.00009 0.00443 0.00073 0.00511 -3.09388 D35 3.13829 0.00006 -0.00364 0.00026 -0.00338 3.13491 D36 0.03428 0.00002 0.00207 -0.00044 0.00163 0.03590 D37 3.07867 0.00011 -0.03282 -0.01771 -0.05053 3.02815 D38 -0.05939 -0.00009 -0.03224 -0.01925 -0.05148 -0.11087 D39 -0.00659 0.00008 -0.02991 -0.02134 -0.05126 -0.05785 D40 3.13853 -0.00011 -0.02932 -0.02288 -0.05221 3.08632 D41 -3.09544 -0.00055 -0.03671 -0.03964 -0.07636 3.11138 D42 0.03078 -0.00037 -0.05141 -0.04222 -0.09363 -0.06285 D43 0.04254 -0.00035 -0.03732 -0.03807 -0.07539 -0.03284 D44 -3.11442 -0.00016 -0.05202 -0.04064 -0.09265 3.07611 D45 3.12130 0.00019 -0.00867 0.00262 -0.00606 3.11524 D46 -0.01910 0.00020 -0.01213 -0.00012 -0.01227 -0.03137 D47 -0.00554 0.00001 0.00543 0.00509 0.01052 0.00498 D48 3.13724 0.00002 0.00197 0.00235 0.00432 3.14156 D49 -3.12250 -0.00022 0.01293 -0.00034 0.01258 -3.10992 D50 0.02697 -0.00029 0.00639 -0.00735 -0.00097 0.02600 D51 0.00337 -0.00003 -0.00210 -0.00298 -0.00508 -0.00171 D52 -3.13035 -0.00011 -0.00864 -0.00999 -0.01864 3.13420 D53 -0.00011 0.00011 -0.00721 -0.00357 -0.01078 -0.01089 D54 -3.13834 -0.00001 -0.00178 -0.00222 -0.00400 3.14084 D55 3.14029 0.00010 -0.00374 -0.00082 -0.00456 3.13573 D56 0.00206 -0.00002 0.00169 0.00053 0.00222 0.00428 D57 0.00799 -0.00021 0.00573 -0.00005 0.00568 0.01366 D58 3.14075 0.00001 0.00557 0.00365 0.00922 -3.13322 D59 -3.13698 -0.00008 0.00029 -0.00140 -0.00111 -3.13809 D60 -0.00421 0.00013 0.00014 0.00230 0.00243 -0.00178 D61 -0.01018 0.00018 -0.00243 0.00216 -0.00027 -0.01045 D62 3.13288 0.00015 0.00239 0.00471 0.00710 3.13998 D63 3.14022 -0.00004 -0.00227 -0.00153 -0.00380 3.13642 D64 0.00010 -0.00007 0.00254 0.00102 0.00356 0.00366 D65 0.00439 -0.00006 0.00062 -0.00060 0.00002 0.00441 D66 3.13829 0.00002 0.00701 0.00626 0.01326 -3.13164 D67 -3.13867 -0.00003 -0.00419 -0.00316 -0.00735 3.13716 D68 -0.00478 0.00005 0.00219 0.00370 0.00589 0.00111 Item Value Threshold Converged? Maximum Force 0.014678 0.000450 NO RMS Force 0.001571 0.000300 NO Maximum Displacement 1.283241 0.001800 NO RMS Displacement 0.333522 0.001200 NO Predicted change in Energy=-2.437628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.106509 -0.121525 -0.051536 2 6 0 0.048146 -0.006679 1.452867 3 6 0 1.039687 -0.630252 2.211205 4 6 0 1.050830 -0.497546 3.592753 5 6 0 0.067428 0.252493 4.231530 6 6 0 -0.918169 0.877341 3.481351 7 6 0 -0.926891 0.751068 2.093913 8 1 0 -1.676550 1.281697 1.523150 9 1 0 -1.677352 1.473991 3.969038 10 1 0 0.073265 0.348806 5.309877 11 1 0 1.819273 -0.991023 4.172942 12 1 0 1.802187 -1.224836 1.722832 13 7 0 -1.240338 -0.262596 -0.635375 14 6 0 -1.620988 0.156254 -1.793035 15 6 0 -2.880311 -0.081083 -2.429578 16 6 0 -3.084897 0.513425 -3.688726 17 6 0 -4.267128 0.301326 -4.376679 18 6 0 -5.248388 -0.514303 -3.822167 19 6 0 -5.059452 -1.108651 -2.570280 20 6 0 -3.885683 -0.899273 -1.876360 21 1 0 -3.755002 -1.376501 -0.911806 22 1 0 -5.831475 -1.739629 -2.149972 23 1 0 -6.171042 -0.688120 -4.361921 24 1 0 -4.422138 0.760128 -5.344223 25 1 0 -2.314171 1.142667 -4.116395 26 1 0 -0.898052 0.744314 -2.322511 27 1 0 -1.883719 -0.772327 -0.076718 28 1 0 0.576741 0.754709 -0.500766 29 1 0 0.681108 -1.000867 -0.345444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509908 0.000000 3 C 2.499924 1.395375 0.000000 4 C 3.783381 2.413594 1.387952 0.000000 5 C 4.299542 2.790790 2.409613 1.392003 0.000000 6 C 3.811690 2.414540 2.778363 2.404096 1.387301 7 C 2.536194 1.391337 2.406082 2.777938 2.409700 8 H 2.761877 2.153933 3.392183 3.858440 3.381721 9 H 4.678979 3.391289 3.860066 3.386964 2.145977 10 H 5.382106 3.873439 3.390324 2.149525 1.082656 11 H 4.640668 3.391847 2.141570 1.081963 2.149122 12 H 2.690910 2.152544 1.083257 2.142450 3.389019 13 N 1.474709 2.467071 3.665610 4.814739 5.065800 14 C 2.468649 3.653552 4.871522 6.047544 6.257427 15 C 3.818091 4.863618 6.099577 7.203873 7.291831 16 C 4.880306 6.043380 7.288989 8.434822 8.528522 17 C 6.165579 7.259480 8.510601 9.614089 9.638050 18 C 6.561010 7.492458 8.715211 9.729412 9.680284 19 C 5.831436 6.594514 7.764725 8.700113 8.625673 20 C 4.457856 5.230247 6.406233 7.378465 7.366137 21 H 4.150458 4.683164 5.770540 6.645272 6.611997 22 H 6.502412 7.110099 8.213614 9.049187 8.915670 23 H 7.635975 8.541336 9.757251 10.745631 10.660707 24 H 7.021289 8.171405 9.425984 10.554840 10.588150 25 H 4.897035 6.157777 7.377678 8.569976 8.726527 26 H 2.629857 3.963932 5.118480 6.350646 6.643003 27 H 2.094084 2.580301 3.714981 4.706602 4.839239 28 H 1.091197 2.162362 3.080134 4.306948 4.786047 29 H 1.090774 2.150110 2.608139 3.987408 4.784998 6 7 8 9 10 6 C 0.000000 7 C 1.393200 0.000000 8 H 2.138503 1.081353 0.000000 9 H 1.081753 2.145205 2.453435 0.000000 10 H 2.146112 3.391837 4.274510 2.475591 0.000000 11 H 3.385656 3.859878 4.940387 4.283019 2.477157 12 H 3.861589 3.389655 4.292341 4.943308 4.281637 13 N 4.283769 2.928271 2.689675 4.940378 6.119263 14 C 5.369643 3.992986 3.502398 5.911099 7.304720 15 C 6.301401 4.997029 4.350893 6.693852 8.295034 16 C 7.499143 6.176760 5.453195 7.845076 9.538131 17 C 8.561305 7.295752 6.517684 8.816636 10.614642 18 C 8.604001 7.434816 6.675032 8.798209 10.604677 19 C 7.597146 6.503177 5.823569 7.802007 9.516609 20 C 6.377112 5.219305 4.603647 6.684144 8.298974 21 H 5.694493 4.643179 4.161129 6.022007 7.506108 22 H 7.918391 6.947595 6.315350 8.063893 9.740476 23 H 9.568713 8.440982 7.662552 9.709421 11.558991 24 H 9.496435 8.218436 7.414250 9.735516 11.570984 25 H 7.729486 6.375407 5.677179 8.117237 9.756263 26 H 5.805421 4.416523 3.960296 6.381483 7.704105 27 H 4.039003 2.819201 2.611803 4.632135 5.839704 28 H 4.255238 2.998880 3.074292 5.057416 5.846522 29 H 4.552989 3.406670 3.776280 5.504726 5.845832 11 12 13 14 15 11 H 0.000000 12 H 2.461300 0.000000 13 N 5.745583 3.967871 0.000000 14 C 6.981728 5.097731 1.288607 0.000000 15 C 8.155204 6.362112 2.437545 1.430877 0.000000 16 C 9.387228 7.496005 3.650693 2.421620 1.407391 17 C 10.574046 8.738980 4.845288 3.701123 2.420888 18 C 10.681800 8.997915 5.126740 4.210112 2.781145 19 C 9.633365 8.094838 4.364092 3.745280 2.413369 20 C 8.315587 6.738846 2.990527 2.499984 1.409346 21 H 7.554852 6.151965 2.764188 2.771266 2.178720 22 H 9.953572 8.575338 5.055114 4.631412 3.396811 23 H 11.695331 10.044136 6.195165 5.292932 3.864111 24 H 11.515127 9.624218 5.774346 4.563117 3.402943 25 H 9.505319 7.526357 3.904534 2.617540 2.159498 26 H 7.251631 5.247250 1.994356 1.071819 2.149906 27 H 5.640885 4.126627 0.992906 1.969019 2.647067 28 H 5.141499 3.219426 2.086817 2.618802 4.045995 29 H 4.659542 2.363207 2.078715 2.955350 4.227685 16 17 18 19 20 16 C 0.000000 17 C 1.384173 0.000000 18 C 2.398901 1.391261 0.000000 19 C 2.789430 2.424642 1.398630 0.000000 20 C 2.433443 2.799738 2.406518 1.379528 0.000000 21 H 3.425221 3.883647 3.382866 2.126938 1.084061 22 H 3.871396 3.401603 2.153520 1.082040 2.137094 23 H 3.379526 2.145719 1.082977 2.149990 3.383115 24 H 2.142369 1.081975 2.150237 3.404888 3.881684 25 H 1.082989 2.142345 3.382565 3.872399 3.414224 26 H 2.588850 3.970707 4.770588 4.562031 3.438949 27 H 4.017783 5.032199 5.041424 4.051696 2.694937 28 H 4.860956 6.220235 6.824531 6.286627 4.953902 29 H 5.258650 6.513953 6.890810 6.157559 4.817635 21 22 23 24 25 21 H 0.000000 22 H 2.444720 0.000000 23 H 4.267835 2.472589 0.000000 24 H 4.965538 4.293979 2.474066 0.000000 25 H 4.323377 4.954380 4.276391 2.469295 0.000000 26 H 3.827546 5.526157 5.832280 4.642217 2.319936 27 H 2.136375 4.562765 6.062276 6.044716 4.491267 28 H 4.845102 7.071552 7.907140 6.960452 4.645499 29 H 4.487866 6.798222 7.948702 7.357446 5.271291 26 27 28 29 26 H 0.000000 27 H 2.883631 0.000000 28 H 2.343902 2.926692 0.000000 29 H 3.073791 2.588973 1.765521 0.000000 Stoichiometry C14H14N(1+) Framework group C1[X(C14H14N)] Deg. of freedom 81 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 -1.255406 -1.402622 -0.172156 2 6 0 -2.460208 -0.501607 -0.043914 3 6 0 -3.624918 -0.838219 -0.734720 4 6 0 -4.769314 -0.065474 -0.594599 5 6 0 -4.759817 1.055648 0.230427 6 6 0 -3.605240 1.391987 0.922114 7 6 0 -2.457636 0.613477 0.788191 8 1 0 -1.581384 0.865635 1.369504 9 1 0 -3.594101 2.253237 1.576570 10 1 0 -5.651154 1.661611 0.332760 11 1 0 -5.665412 -0.329994 -1.140201 12 1 0 -3.637466 -1.702707 -1.387367 13 7 0 -0.002335 -0.626333 -0.216367 14 6 0 1.148762 -1.004453 0.222392 15 6 0 2.398690 -0.323669 0.075350 16 6 0 3.525925 -0.915141 0.675558 17 6 0 4.773058 -0.328430 0.547633 18 6 0 4.909040 0.843746 -0.189332 19 6 0 3.796689 1.443849 -0.788263 20 6 0 2.549595 0.867646 -0.662385 21 1 0 1.701775 1.343433 -1.141984 22 1 0 3.916366 2.356253 -1.357481 23 1 0 5.884995 1.300539 -0.297451 24 1 0 5.637911 -0.784847 1.010647 25 1 0 3.413092 -1.830583 1.243096 26 1 0 1.148250 -1.936411 0.751779 27 1 0 -0.074107 0.252220 -0.673374 28 1 0 -1.188239 -2.100645 0.663885 29 1 0 -1.309505 -1.983847 -1.093589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9794383 0.2165035 0.2061773 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 848.4024242133 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 2.01D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 7.15D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269292/Gau-37706.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999935 -0.011282 0.000851 0.001340 Ang= -1.31 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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. SCF Done: E(RB3LYP) = -596.610104883 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 2.0041 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 -0.000448918 0.002247343 0.002506232 2 6 0.004116969 -0.001538689 -0.000858262 3 6 -0.001268370 -0.001058103 0.000150092 4 6 -0.000424304 -0.000465986 0.001090532 5 6 0.001537154 -0.001016998 0.000402830 6 6 -0.001475621 0.000422148 -0.002403167 7 6 0.000598127 0.002595371 0.003154144 8 1 -0.002303247 0.000776052 -0.001315788 9 1 -0.000639863 0.000258422 0.000354603 10 1 0.000072929 0.000140593 0.000038520 11 1 0.000615908 0.000022602 0.000264445 12 1 0.000609708 -0.000375867 -0.000318749 13 7 0.011442990 0.004979630 -0.004615189 14 6 -0.005570169 0.000670508 -0.002796568 15 6 -0.000644364 -0.001134489 0.000167627 16 6 -0.000224751 0.000742601 0.000376533 17 6 0.000159101 -0.000571279 -0.000596327 18 6 -0.000647460 0.000745679 0.000529110 19 6 -0.000017204 -0.000425715 -0.000163089 20 6 -0.000460336 0.000378790 0.000413062 21 1 0.000056175 -0.000196753 -0.000103959 22 1 -0.000100175 -0.000070494 0.000071904 23 1 -0.000061254 -0.000105567 -0.000060739 24 1 0.000015295 0.000094968 -0.000064941 25 1 0.000488818 0.000164412 -0.000314777 26 1 0.006774056 0.005178147 -0.006301297 27 1 -0.012877626 -0.012554525 0.011992772 28 1 -0.000550007 0.000608543 -0.001866914 29 1 0.001226442 -0.000511347 0.000267360 ------------------------------------------------------------------- Cartesian Forces: Max 0.012877626 RMS 0.003183368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021537243 RMS 0.002262612 Search for a local minimum. Step number 4 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.13D-03 DEPred=-2.44D-03 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 8.79D-01 DXNew= 1.4270D+00 2.6379D+00 Trust test= 8.72D-01 RLast= 8.79D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00612 0.01536 0.01573 0.01649 Eigenvalues --- 0.01907 0.02001 0.02109 0.02138 0.02144 Eigenvalues --- 0.02152 0.02183 0.02193 0.02196 0.02202 Eigenvalues --- 0.02206 0.02212 0.02216 0.02228 0.02242 Eigenvalues --- 0.02243 0.02262 0.02315 0.03168 0.05048 Eigenvalues --- 0.06451 0.09774 0.13191 0.15429 0.15992 Eigenvalues --- 0.15998 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16132 Eigenvalues --- 0.21143 0.21999 0.22000 0.22001 0.22007 Eigenvalues --- 0.22134 0.22216 0.23309 0.23472 0.24120 Eigenvalues --- 0.25010 0.30856 0.34279 0.34336 0.34501 Eigenvalues --- 0.34751 0.35192 0.35335 0.35468 0.35521 Eigenvalues --- 0.35571 0.35604 0.35613 0.35686 0.35704 Eigenvalues --- 0.35729 0.40677 0.40967 0.42161 0.42445 Eigenvalues --- 0.42531 0.45047 0.45606 0.46398 0.46696 Eigenvalues --- 0.47086 0.47173 0.47577 0.48785 0.59578 Eigenvalues --- 0.86675 RFO step: Lambda=-1.54984607D-03 EMin= 1.60678679D-03 Quartic linear search produced a step of 0.42852. Iteration 1 RMS(Cart)= 0.19426921 RMS(Int)= 0.00974606 Iteration 2 RMS(Cart)= 0.01939136 RMS(Int)= 0.00006961 Iteration 3 RMS(Cart)= 0.00017037 RMS(Int)= 0.00003250 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85331 0.00048 -0.00254 0.00166 -0.00088 2.85243 R2 2.78680 0.00230 -0.00070 0.00429 0.00359 2.79039 R3 2.06206 0.00102 -0.00024 0.00105 0.00081 2.06287 R4 2.06126 0.00099 -0.00091 0.00134 0.00044 2.06170 R5 2.63688 0.00063 -0.00062 -0.00025 -0.00086 2.63602 R6 2.62925 0.00322 0.00028 0.00580 0.00609 2.63534 R7 2.62285 0.00095 0.00053 0.00211 0.00263 2.62548 R8 2.04706 0.00078 -0.00059 0.00094 0.00035 2.04741 R9 2.63050 0.00016 -0.00013 -0.00067 -0.00081 2.62969 R10 2.04461 0.00057 -0.00023 0.00077 0.00055 2.04516 R11 2.62162 0.00230 0.00058 0.00347 0.00404 2.62566 R12 2.04592 0.00005 0.00007 0.00011 0.00018 2.04611 R13 2.63277 -0.00126 -0.00054 -0.00299 -0.00352 2.62925 R14 2.04422 0.00075 -0.00025 0.00108 0.00083 2.04505 R15 2.04346 0.00267 -0.00141 0.00303 0.00162 2.04508 R16 2.43511 0.00979 -0.00229 0.00697 0.00468 2.43979 R17 1.87632 0.02154 -0.00531 0.02421 0.01890 1.89522 R18 2.70397 0.00121 0.00009 0.00188 0.00197 2.70594 R19 2.02545 0.01052 -0.00441 0.01531 0.01089 2.03634 R20 2.65958 0.00044 -0.00044 0.00036 -0.00008 2.65950 R21 2.66328 0.00051 -0.00010 0.00033 0.00023 2.66351 R22 2.61571 0.00048 -0.00010 0.00046 0.00036 2.61606 R23 2.04655 0.00057 -0.00024 0.00080 0.00055 2.04711 R24 2.62910 0.00044 -0.00010 0.00062 0.00051 2.62962 R25 2.04464 0.00010 -0.00004 0.00013 0.00010 2.04473 R26 2.64303 0.00017 -0.00013 -0.00007 -0.00020 2.64282 R27 2.04653 0.00010 -0.00004 0.00014 0.00010 2.04663 R28 2.60693 0.00027 0.00005 0.00050 0.00056 2.60749 R29 2.04476 0.00014 -0.00005 0.00020 0.00014 2.04490 R30 2.04858 0.00000 0.00012 -0.00008 0.00004 2.04862 A1 1.94597 0.00100 -0.01044 0.00441 -0.00602 1.93995 A2 1.94525 0.00069 0.00594 0.00633 0.01223 1.95748 A3 1.92852 -0.00052 0.00277 0.00085 0.00356 1.93208 A4 1.88325 -0.00127 0.00104 -0.00739 -0.00630 1.87695 A5 1.87267 0.00008 0.00053 -0.00195 -0.00142 1.87125 A6 1.88537 -0.00004 0.00028 -0.00292 -0.00273 1.88265 A7 2.07148 0.00156 0.00976 0.00886 0.01856 2.09004 A8 2.12654 -0.00173 -0.01278 -0.00896 -0.02179 2.10474 A9 2.08399 0.00019 0.00268 0.00087 0.00354 2.08753 A10 2.09894 -0.00013 -0.00180 -0.00059 -0.00239 2.09656 A11 2.09492 0.00011 0.00083 -0.00003 0.00080 2.09572 A12 2.08931 0.00002 0.00097 0.00063 0.00160 2.09091 A13 2.09742 -0.00025 -0.00013 -0.00101 -0.00116 2.09626 A14 2.08962 0.00011 0.00035 0.00088 0.00122 2.09084 A15 2.09605 0.00014 -0.00025 0.00022 -0.00003 2.09602 A16 2.09030 0.00066 0.00107 0.00240 0.00346 2.09376 A17 2.09577 -0.00031 -0.00088 -0.00112 -0.00200 2.09377 A18 2.09712 -0.00035 -0.00019 -0.00127 -0.00146 2.09566 A19 2.09686 -0.00019 -0.00039 -0.00121 -0.00158 2.09528 A20 2.09813 0.00010 -0.00006 -0.00007 -0.00013 2.09800 A21 2.08813 0.00009 0.00043 0.00130 0.00172 2.08985 A22 2.09880 -0.00027 -0.00143 -0.00042 -0.00187 2.09693 A23 2.10585 0.00021 -0.00810 -0.00164 -0.00981 2.09604 A24 2.07774 0.00008 0.00946 0.00285 0.01224 2.08998 A25 2.20727 -0.00221 0.00797 -0.00193 0.00594 2.21321 A26 2.00221 0.00034 -0.00785 -0.00131 -0.00926 1.99295 A27 2.07251 0.00188 -0.00010 0.00440 0.00420 2.07671 A28 2.22147 -0.00180 0.00049 -0.00468 -0.00420 2.21727 A29 2.00743 0.00190 -0.00058 0.00486 0.00427 2.01170 A30 2.05429 -0.00010 0.00009 -0.00016 -0.00009 2.05420 A31 2.04415 -0.00030 0.00005 0.00022 0.00025 2.04440 A32 2.15256 0.00038 -0.00034 -0.00003 -0.00039 2.15217 A33 2.08601 -0.00007 0.00014 0.00009 0.00021 2.08623 A34 2.09913 -0.00011 -0.00003 -0.00032 -0.00036 2.09877 A35 2.08896 0.00005 -0.00003 0.00021 0.00017 2.08913 A36 2.09509 0.00005 0.00006 0.00012 0.00018 2.09527 A37 2.08764 0.00006 0.00001 0.00025 0.00026 2.08790 A38 2.09652 -0.00008 0.00007 -0.00026 -0.00019 2.09633 A39 2.09898 0.00002 -0.00010 0.00005 -0.00006 2.09892 A40 2.10668 0.00003 0.00000 0.00001 0.00000 2.10668 A41 2.09017 0.00002 -0.00004 0.00013 0.00008 2.09025 A42 2.08632 -0.00005 0.00005 -0.00011 -0.00007 2.08625 A43 2.09518 -0.00002 -0.00007 -0.00010 -0.00017 2.09501 A44 2.09336 0.00002 0.00002 0.00014 0.00015 2.09352 A45 2.09461 -0.00000 0.00003 -0.00003 -0.00000 2.09461 A46 2.09165 0.00011 -0.00007 0.00015 0.00007 2.09172 A47 2.11629 -0.00002 0.00031 -0.00046 -0.00018 2.11611 A48 2.07523 -0.00009 -0.00023 0.00031 0.00005 2.07528 D1 2.48294 -0.00059 -0.11610 -0.07245 -0.18853 2.29441 D2 -0.71113 -0.00028 -0.12580 -0.05512 -0.18090 -0.89203 D3 -1.69456 -0.00105 -0.11780 -0.07448 -0.19234 -1.88690 D4 1.39456 -0.00074 -0.12750 -0.05715 -0.18471 1.20985 D5 0.40194 -0.00100 -0.11180 -0.07342 -0.18518 0.21676 D6 -2.79212 -0.00069 -0.12150 -0.05609 -0.17755 -2.96968 D7 2.59999 -0.00058 -0.08693 -0.06139 -0.14829 2.45170 D8 -0.59527 -0.00013 -0.08643 -0.03533 -0.12179 -0.71706 D9 0.45836 -0.00121 -0.08840 -0.06711 -0.15548 0.30288 D10 -2.73689 -0.00077 -0.08790 -0.04104 -0.12899 -2.86588 D11 -1.56932 -0.00057 -0.08952 -0.05896 -0.14843 -1.71775 D12 1.51861 -0.00012 -0.08902 -0.03289 -0.12194 1.39668 D13 3.09274 0.00016 -0.01165 0.01292 0.00119 3.09392 D14 -0.05408 0.00025 -0.01119 0.01593 0.00468 -0.04940 D15 0.00231 -0.00009 -0.00190 -0.00367 -0.00558 -0.00327 D16 3.13868 0.00001 -0.00144 -0.00065 -0.00209 3.13660 D17 -3.09698 -0.00040 0.01070 -0.01581 -0.00514 -3.10211 D18 0.00134 0.00013 0.00890 0.00579 0.01457 0.01591 D19 -0.00822 -0.00005 0.00104 0.00187 0.00292 -0.00530 D20 3.09009 0.00048 -0.00076 0.02346 0.02263 3.11272 D21 0.00673 0.00007 0.00169 0.00048 0.00217 0.00890 D22 3.13341 0.00024 -0.00122 0.00691 0.00569 3.13911 D23 -3.12966 -0.00002 0.00124 -0.00252 -0.00131 -3.13097 D24 -0.00297 0.00015 -0.00168 0.00391 0.00221 -0.00076 D25 -0.00985 0.00007 -0.00059 0.00449 0.00391 -0.00594 D26 3.13351 0.00004 -0.00122 0.00303 0.00181 3.13532 D27 -3.13648 -0.00010 0.00234 -0.00197 0.00036 -3.13612 D28 0.00688 -0.00013 0.00171 -0.00343 -0.00174 0.00514 D29 0.00393 -0.00020 -0.00028 -0.00628 -0.00657 -0.00264 D30 -3.12578 -0.00023 0.00122 -0.00874 -0.00756 -3.13335 D31 -3.13942 -0.00017 0.00034 -0.00482 -0.00447 3.13929 D32 0.01405 -0.00020 0.00184 -0.00728 -0.00546 0.00858 D33 0.00512 0.00019 0.00004 0.00310 0.00314 0.00827 D34 -3.09388 -0.00033 0.00219 -0.01804 -0.01596 -3.10984 D35 3.13491 0.00022 -0.00145 0.00554 0.00411 3.13902 D36 0.03590 -0.00031 0.00070 -0.01560 -0.01498 0.02092 D37 3.02815 0.00145 -0.02165 0.03606 0.01447 3.04262 D38 -0.11087 0.00116 -0.02206 0.02770 0.00569 -0.10518 D39 -0.05785 0.00104 -0.02196 0.00922 -0.01279 -0.07064 D40 3.08632 0.00075 -0.02237 0.00086 -0.02158 3.06474 D41 3.11138 -0.00035 -0.03272 -0.02538 -0.05810 3.05329 D42 -0.06285 0.00010 -0.04012 -0.01546 -0.05558 -0.11843 D43 -0.03284 -0.00005 -0.03230 -0.01681 -0.04912 -0.08196 D44 3.07611 0.00040 -0.03970 -0.00690 -0.04660 3.02951 D45 3.11524 0.00038 -0.00260 0.00972 0.00712 3.12236 D46 -0.03137 0.00046 -0.00526 0.01101 0.00575 -0.02562 D47 0.00498 -0.00006 0.00451 0.00020 0.00471 0.00970 D48 3.14156 0.00001 0.00185 0.00149 0.00335 -3.13828 D49 -3.10992 -0.00047 0.00539 -0.01115 -0.00576 -3.11568 D50 0.02600 -0.00046 -0.00042 -0.01328 -0.01370 0.01230 D51 -0.00171 -0.00002 -0.00218 -0.00100 -0.00318 -0.00489 D52 3.13420 -0.00000 -0.00799 -0.00313 -0.01112 3.12308 D53 -0.01089 0.00024 -0.00462 0.00376 -0.00086 -0.01175 D54 3.14084 0.00001 -0.00172 -0.00013 -0.00185 3.13900 D55 3.13573 0.00016 -0.00195 0.00247 0.00052 3.13625 D56 0.00428 -0.00006 0.00095 -0.00142 -0.00047 0.00381 D57 0.01366 -0.00034 0.00243 -0.00700 -0.00457 0.00910 D58 -3.13322 -0.00009 0.00395 -0.00066 0.00329 -3.12993 D59 -3.13809 -0.00011 -0.00048 -0.00310 -0.00358 3.14152 D60 -0.00178 0.00014 0.00104 0.00324 0.00428 0.00250 D61 -0.01045 0.00026 -0.00012 0.00623 0.00611 -0.00434 D62 3.13998 0.00014 0.00304 0.00468 0.00772 -3.13549 D63 3.13642 0.00001 -0.00163 -0.00010 -0.00173 3.13469 D64 0.00366 -0.00011 0.00153 -0.00164 -0.00012 0.00354 D65 0.00441 -0.00008 0.00001 -0.00217 -0.00216 0.00225 D66 -3.13164 -0.00009 0.00568 -0.00009 0.00559 -3.12605 D67 3.13716 0.00004 -0.00315 -0.00063 -0.00378 3.13338 D68 0.00111 0.00002 0.00252 0.00146 0.00398 0.00509 Item Value Threshold Converged? Maximum Force 0.021537 0.000450 NO RMS Force 0.002263 0.000300 NO Maximum Displacement 0.647757 0.001800 NO RMS Displacement 0.203554 0.001200 NO Predicted change in Energy=-1.279847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.156053 -0.163381 -0.070309 2 6 0 0.073811 -0.007380 1.428795 3 6 0 0.911987 -0.761392 2.250215 4 6 0 0.882811 -0.583082 3.627761 5 6 0 0.009639 0.340921 4.193682 6 6 0 -0.829520 1.091648 3.379579 7 6 0 -0.795150 0.922447 1.998996 8 1 0 -1.429645 1.530591 1.367527 9 1 0 -1.504668 1.816769 3.814917 10 1 0 -0.015303 0.473841 5.267955 11 1 0 1.533755 -1.172574 4.260250 12 1 0 1.586744 -1.489204 1.815659 13 7 0 -1.184874 -0.344425 -0.661503 14 6 0 -1.617327 0.161811 -1.767670 15 6 0 -2.874238 -0.098709 -2.402253 16 6 0 -3.180392 0.652156 -3.552512 17 6 0 -4.368159 0.436833 -4.230230 18 6 0 -5.252622 -0.536708 -3.776019 19 6 0 -4.959262 -1.292130 -2.636219 20 6 0 -3.780182 -1.079937 -1.951635 21 1 0 -3.564615 -1.685892 -1.078947 22 1 0 -5.653213 -2.049998 -2.297039 23 1 0 -6.177462 -0.714458 -4.310831 24 1 0 -4.602342 1.017096 -5.112972 25 1 0 -2.484616 1.404851 -3.903004 26 1 0 -0.948540 0.857183 -2.247637 27 1 0 -1.788766 -0.946565 -0.133716 28 1 0 0.612719 0.704336 -0.550063 29 1 0 0.746805 -1.041643 -0.334811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509441 0.000000 3 C 2.512744 1.394921 0.000000 4 C 3.792103 2.412751 1.389345 0.000000 5 C 4.296204 2.787477 2.409645 1.391574 0.000000 6 C 3.801076 2.414421 2.782458 2.407985 1.389439 7 C 2.523060 1.394561 2.410963 2.781195 2.408838 8 H 2.729717 2.151625 3.393460 3.863124 3.387330 9 H 4.666258 3.393036 3.864638 3.390335 2.148189 10 H 5.378892 3.870228 3.390048 2.148006 1.082753 11 H 4.655134 3.392087 2.143807 1.082252 2.148960 12 H 2.713218 2.152773 1.083441 2.144829 3.389927 13 N 1.476608 2.463175 3.612311 4.767606 5.046720 14 C 2.476219 3.620215 4.836644 5.993015 6.181974 15 C 3.824240 4.834901 6.034908 7.121173 7.212238 16 C 4.891084 5.986505 7.239981 8.342167 8.383119 17 C 6.175248 7.207841 8.444634 9.505837 9.494029 18 C 6.566995 7.466000 8.623710 9.615698 9.590503 19 C 5.833045 6.595964 7.657054 8.594766 8.602580 20 C 4.457960 5.237456 6.306621 7.288349 7.358431 21 H 4.144727 4.726978 5.654908 6.568781 6.684600 22 H 6.501170 7.131124 8.089491 8.942858 8.939454 23 H 7.641932 8.515966 9.659700 10.624781 10.569805 24 H 7.033086 8.106212 9.369491 10.442600 10.408717 25 H 4.911419 6.080133 7.354700 8.485509 8.538710 26 H 2.646211 3.912649 5.129524 6.320483 6.532627 27 H 2.097551 2.606282 3.607143 4.627975 4.859862 28 H 1.091624 2.170908 3.174819 4.380024 4.795716 29 H 1.091006 2.152423 2.605414 3.991334 4.791883 6 7 8 9 10 6 C 0.000000 7 C 1.391337 0.000000 8 H 2.145035 1.082209 0.000000 9 H 1.082194 2.144946 2.465206 0.000000 10 H 2.147231 3.390502 4.281405 2.476487 0.000000 11 H 3.389299 3.863441 4.945370 4.285616 2.475021 12 H 3.865873 3.394567 4.291688 4.948061 4.282341 13 N 4.303363 2.972391 2.773547 4.981100 6.098847 14 C 5.289557 3.929671 3.426112 5.823817 7.222456 15 C 6.247192 4.973567 4.353472 6.648156 8.205695 16 C 7.333051 6.048279 5.295616 7.644827 9.372845 17 C 8.417835 7.197602 6.416078 8.650328 10.448169 18 C 8.568428 7.439690 6.733865 8.786826 10.499723 19 C 7.676392 6.612821 6.037875 7.950888 9.488802 20 C 6.468696 5.341109 4.832879 6.842659 8.289211 21 H 5.922325 4.893578 4.570459 6.360968 7.585857 22 H 8.084673 7.133872 6.639894 8.337764 9.766521 23 H 9.539650 8.453560 7.734712 9.709268 11.451525 24 H 9.293179 8.067451 7.233709 9.483789 11.362205 25 H 7.474855 6.157971 5.376548 7.790781 9.543101 26 H 5.633356 4.249904 3.708686 6.163168 7.583008 27 H 4.173453 3.004820 2.918734 4.827881 5.860101 28 H 4.203826 2.920166 2.920805 4.977337 5.856354 29 H 4.564255 3.417884 3.775087 5.519048 5.853929 11 12 13 14 15 11 H 0.000000 12 H 2.465580 0.000000 13 N 5.683346 3.889565 0.000000 14 C 6.931502 5.082535 1.291083 0.000000 15 C 8.060554 6.294809 2.438143 1.431919 0.000000 16 C 9.305486 7.491880 3.651465 2.422658 1.407346 17 C 10.464751 8.701911 4.845562 3.702285 2.420765 18 C 10.537592 8.885439 5.126768 4.211504 2.781328 19 C 9.472848 7.918853 4.363903 3.746578 2.413776 20 C 8.175208 6.569924 2.990158 2.500745 1.409468 21 H 7.400263 5.912185 2.763506 2.771332 2.178741 22 H 9.768337 8.345402 5.054702 4.632570 3.397249 23 H 11.538465 9.920534 6.195196 5.294369 3.864337 24 H 11.415061 9.622486 5.774808 4.564304 3.402846 25 H 9.456698 7.593064 3.905972 2.618585 2.159803 26 H 7.254949 5.333251 2.003880 1.077584 2.155447 27 H 5.513362 3.935554 1.002905 1.981841 2.653935 28 H 5.245018 3.370012 2.084145 2.598077 4.029189 29 H 4.663798 2.351664 2.079477 3.015047 4.274974 16 17 18 19 20 16 C 0.000000 17 C 1.384361 0.000000 18 C 2.399477 1.391533 0.000000 19 C 2.790021 2.424785 1.398523 0.000000 20 C 2.433660 2.799697 2.406564 1.379822 0.000000 21 H 3.425292 3.883585 3.382926 2.127248 1.084083 22 H 3.872040 3.401899 2.153579 1.082116 2.137420 23 H 3.380105 2.146054 1.083028 2.149893 3.383243 24 H 2.142466 1.082026 2.150492 3.405029 3.881694 25 H 1.083282 2.142865 3.383435 3.873283 3.414748 26 H 2.593434 3.975068 4.775354 4.566884 3.443581 27 H 4.022524 5.034727 5.043079 4.053884 2.699695 28 H 4.837883 6.198736 6.808025 6.275738 4.944251 29 H 5.352143 6.597199 6.934695 6.157794 4.807203 21 22 23 24 25 21 H 0.000000 22 H 2.445110 0.000000 23 H 4.267989 2.472623 0.000000 24 H 4.965519 4.294284 2.474412 0.000000 25 H 4.323701 4.955312 4.277255 2.469644 0.000000 26 H 3.831047 5.530650 5.836819 4.646073 2.323728 27 H 2.143293 4.564151 6.063235 6.046914 4.496765 28 H 4.841801 7.064006 7.890685 6.936485 4.618053 29 H 4.422346 6.769590 7.991324 7.462078 5.399946 26 27 28 29 26 H 0.000000 27 H 2.903128 0.000000 28 H 2.311417 2.943799 0.000000 29 H 3.184123 2.545310 1.764301 0.000000 Stoichiometry C14H14N(1+) Framework group C1[X(C14H14N)] Deg. of freedom 81 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 -1.270483 -1.441783 -0.246135 2 6 0 -2.456092 -0.524752 -0.067820 3 6 0 -3.576240 -0.674605 -0.885510 4 6 0 -4.693847 0.127521 -0.691007 5 6 0 -4.695615 1.090531 0.313525 6 6 0 -3.580746 1.245655 1.128107 7 6 0 -2.464030 0.436831 0.942178 8 1 0 -1.609799 0.541744 1.598272 9 1 0 -3.580743 1.988132 1.915427 10 1 0 -5.565655 1.718335 0.459294 11 1 0 -5.559156 0.008322 -1.329992 12 1 0 -3.576542 -1.416099 -1.675465 13 7 0 -0.009729 -0.675939 -0.312116 14 6 0 1.121213 -1.000511 0.219409 15 6 0 2.372682 -0.321710 0.066278 16 6 0 3.456639 -0.793894 0.829627 17 6 0 4.701757 -0.199788 0.714849 18 6 0 4.879862 0.858862 -0.170534 19 6 0 3.811996 1.335806 -0.937380 20 6 0 2.566382 0.752970 -0.824868 21 1 0 1.755152 1.127695 -1.438645 22 1 0 3.965541 2.156058 -1.626283 23 1 0 5.855614 1.318164 -0.270029 24 1 0 5.533003 -0.563101 1.304607 25 1 0 3.311521 -1.621729 1.513096 26 1 0 1.099952 -1.876312 0.846869 27 1 0 -0.068844 0.167141 -0.852061 28 1 0 -1.177655 -2.158472 0.572023 29 1 0 -1.355159 -2.005107 -1.176613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8877475 0.2174959 0.2116112 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 848.9929492347 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.99D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 8.59D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269292/Gau-37706.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.010373 0.001275 0.001408 Ang= -1.21 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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. SCF Done: E(RB3LYP) = -596.611680619 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0042 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 0.000014617 0.001732984 0.001518699 2 6 0.002343986 -0.000021028 -0.000867452 3 6 -0.001371086 -0.000350960 -0.000491267 4 6 -0.000779789 -0.000124037 0.000914373 5 6 0.001098716 -0.001223557 0.000434707 6 6 -0.001143807 0.000791243 -0.002145177 7 6 0.001388479 0.000373663 0.002431806 8 1 -0.001615307 0.001304225 -0.000331095 9 1 -0.000289548 0.000241756 0.000283436 10 1 0.000024551 0.000156535 0.000013694 11 1 0.000421937 -0.000011093 0.000135433 12 1 0.000629614 -0.000199385 -0.000266192 13 7 0.006301396 0.001487098 -0.001605278 14 6 -0.003624409 0.001220442 -0.001260016 15 6 -0.000262718 -0.000909712 0.000035870 16 6 -0.000220595 0.000331036 0.000196531 17 6 0.000027889 -0.000246351 -0.000375175 18 6 -0.000359937 0.000280604 0.000321650 19 6 0.000047290 -0.000184894 -0.000188018 20 6 -0.000435240 0.000433102 0.000481956 21 1 0.000105619 -0.000090042 -0.000163883 22 1 -0.000069602 -0.000026274 0.000073129 23 1 -0.000074374 0.000013831 0.000003094 24 1 0.000003869 0.000068817 -0.000036914 25 1 0.000337334 0.000096631 -0.000266937 26 1 0.004117292 0.003320709 -0.003593155 27 1 -0.007008146 -0.008389574 0.005333012 28 1 -0.000499629 0.000378923 -0.000839758 29 1 0.000891599 -0.000454691 0.000252926 ------------------------------------------------------------------- Cartesian Forces: Max 0.008389574 RMS 0.001832966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012063626 RMS 0.001356804 Search for a local minimum. Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.58D-03 DEPred=-1.28D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.80D-01 DXNew= 2.4000D+00 1.7390D+00 Trust test= 1.23D+00 RLast= 5.80D-01 DXMaxT set to 1.74D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00618 0.01531 0.01600 0.01654 Eigenvalues --- 0.01891 0.01994 0.02110 0.02139 0.02146 Eigenvalues --- 0.02151 0.02182 0.02188 0.02200 0.02202 Eigenvalues --- 0.02208 0.02213 0.02214 0.02228 0.02237 Eigenvalues --- 0.02243 0.02261 0.02323 0.03036 0.05079 Eigenvalues --- 0.06429 0.09739 0.13127 0.15878 0.15998 Eigenvalues --- 0.15999 0.15999 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16020 0.16186 Eigenvalues --- 0.21727 0.21976 0.22000 0.22000 0.22004 Eigenvalues --- 0.22038 0.22153 0.23411 0.23473 0.24347 Eigenvalues --- 0.25013 0.30862 0.33911 0.34313 0.34386 Eigenvalues --- 0.34588 0.34931 0.35279 0.35452 0.35521 Eigenvalues --- 0.35564 0.35579 0.35606 0.35685 0.35703 Eigenvalues --- 0.35729 0.40651 0.40968 0.42162 0.42447 Eigenvalues --- 0.42529 0.44510 0.45071 0.45616 0.46691 Eigenvalues --- 0.46970 0.47169 0.47360 0.48471 0.48785 Eigenvalues --- 0.67276 RFO step: Lambda=-8.10704052D-04 EMin= 1.68844692D-03 Quartic linear search produced a step of 0.93980. Iteration 1 RMS(Cart)= 0.16460983 RMS(Int)= 0.00737906 Iteration 2 RMS(Cart)= 0.02058195 RMS(Int)= 0.00010783 Iteration 3 RMS(Cart)= 0.00018449 RMS(Int)= 0.00006603 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85243 0.00017 -0.00083 -0.00013 -0.00096 2.85147 R2 2.79039 0.00175 0.00337 0.00368 0.00705 2.79744 R3 2.06287 0.00046 0.00076 -0.00023 0.00053 2.06340 R4 2.06170 0.00079 0.00041 0.00173 0.00214 2.06384 R5 2.63602 -0.00009 -0.00081 -0.00182 -0.00261 2.63341 R6 2.63534 0.00204 0.00573 0.00241 0.00815 2.64349 R7 2.62548 0.00073 0.00247 0.00123 0.00370 2.62918 R8 2.04741 0.00063 0.00033 0.00139 0.00171 2.04912 R9 2.62969 -0.00033 -0.00076 -0.00174 -0.00253 2.62716 R10 2.04516 0.00034 0.00051 0.00035 0.00087 2.04603 R11 2.62566 0.00149 0.00380 0.00175 0.00553 2.63119 R12 2.04611 0.00003 0.00017 0.00004 0.00022 2.04632 R13 2.62925 -0.00109 -0.00331 -0.00225 -0.00554 2.62370 R14 2.04505 0.00046 0.00078 0.00052 0.00131 2.04636 R15 2.04508 0.00187 0.00152 0.00305 0.00457 2.04965 R16 2.43979 0.00591 0.00440 0.00346 0.00786 2.44765 R17 1.89522 0.01206 0.01776 0.00748 0.02524 1.92046 R18 2.70594 0.00080 0.00185 0.00105 0.00290 2.70883 R19 2.03634 0.00630 0.01024 0.00705 0.01729 2.05363 R20 2.65950 0.00039 -0.00008 0.00074 0.00066 2.66016 R21 2.66351 0.00017 0.00022 -0.00038 -0.00015 2.66336 R22 2.61606 0.00031 0.00033 0.00032 0.00065 2.61672 R23 2.04711 0.00037 0.00052 0.00053 0.00105 2.04816 R24 2.62962 0.00021 0.00048 0.00004 0.00052 2.63014 R25 2.04473 0.00007 0.00009 0.00010 0.00020 2.04493 R26 2.64282 0.00009 -0.00019 -0.00003 -0.00023 2.64259 R27 2.04663 0.00006 0.00009 0.00006 0.00015 2.04678 R28 2.60749 0.00017 0.00052 0.00017 0.00070 2.60818 R29 2.04490 0.00009 0.00014 0.00010 0.00024 2.04514 R30 2.04862 -0.00006 0.00004 -0.00034 -0.00030 2.04832 A1 1.93995 0.00145 -0.00566 0.00930 0.00366 1.94360 A2 1.95748 0.00001 0.01149 -0.00336 0.00813 1.96560 A3 1.93208 -0.00061 0.00334 -0.00340 -0.00007 1.93201 A4 1.87695 -0.00093 -0.00592 -0.00263 -0.00855 1.86841 A5 1.87125 -0.00015 -0.00134 -0.00060 -0.00194 1.86931 A6 1.88265 0.00018 -0.00257 0.00059 -0.00204 1.88060 A7 2.09004 -0.00057 0.01745 -0.00919 0.00814 2.09818 A8 2.10474 0.00091 -0.02048 0.01300 -0.00760 2.09714 A9 2.08753 -0.00032 0.00333 -0.00316 0.00014 2.08768 A10 2.09656 0.00020 -0.00224 0.00200 -0.00022 2.09634 A11 2.09572 -0.00008 0.00075 -0.00114 -0.00042 2.09530 A12 2.09091 -0.00011 0.00150 -0.00085 0.00062 2.09153 A13 2.09626 -0.00010 -0.00109 0.00006 -0.00105 2.09521 A14 2.09084 -0.00000 0.00115 -0.00049 0.00063 2.09147 A15 2.09602 0.00011 -0.00002 0.00053 0.00048 2.09650 A16 2.09376 0.00021 0.00325 -0.00073 0.00252 2.09628 A17 2.09377 -0.00001 -0.00188 0.00135 -0.00053 2.09324 A18 2.09566 -0.00020 -0.00137 -0.00062 -0.00200 2.09366 A19 2.09528 -0.00012 -0.00149 -0.00034 -0.00180 2.09348 A20 2.09800 -0.00005 -0.00012 -0.00119 -0.00133 2.09667 A21 2.08985 0.00016 0.00162 0.00155 0.00315 2.09300 A22 2.09693 0.00014 -0.00176 0.00223 0.00044 2.09737 A23 2.09604 0.00088 -0.00922 0.00952 0.00017 2.09621 A24 2.08998 -0.00101 0.01150 -0.01177 -0.00039 2.08959 A25 2.21321 -0.00268 0.00559 -0.01359 -0.00838 2.20483 A26 1.99295 0.00170 -0.00870 0.01562 0.00655 1.99951 A27 2.07671 0.00099 0.00395 -0.00158 0.00200 2.07871 A28 2.21727 -0.00094 -0.00395 -0.00082 -0.00477 2.21250 A29 2.01170 0.00082 0.00402 -0.00102 0.00299 2.01469 A30 2.05420 0.00012 -0.00008 0.00188 0.00179 2.05599 A31 2.04440 -0.00012 0.00023 0.00040 0.00056 2.04496 A32 2.15217 0.00024 -0.00037 0.00051 0.00007 2.15224 A33 2.08623 -0.00011 0.00020 -0.00045 -0.00029 2.08594 A34 2.09877 -0.00002 -0.00033 0.00022 -0.00011 2.09866 A35 2.08913 0.00003 0.00016 0.00008 0.00023 2.08936 A36 2.09527 -0.00000 0.00017 -0.00029 -0.00013 2.09514 A37 2.08790 0.00001 0.00024 -0.00002 0.00021 2.08811 A38 2.09633 -0.00004 -0.00018 -0.00010 -0.00028 2.09604 A39 2.09892 0.00003 -0.00005 0.00014 0.00009 2.09902 A40 2.10668 -0.00001 0.00000 -0.00025 -0.00027 2.10641 A41 2.09025 0.00002 0.00007 0.00005 0.00012 2.09037 A42 2.08625 -0.00000 -0.00006 0.00020 0.00013 2.08638 A43 2.09501 0.00004 -0.00016 0.00029 0.00013 2.09515 A44 2.09352 0.00000 0.00014 0.00002 0.00017 2.09368 A45 2.09461 -0.00004 -0.00000 -0.00028 -0.00028 2.09433 A46 2.09172 0.00009 0.00007 0.00022 0.00029 2.09201 A47 2.11611 -0.00008 -0.00017 -0.00077 -0.00096 2.11515 A48 2.07528 -0.00001 0.00004 0.00058 0.00060 2.07588 D1 2.29441 -0.00047 -0.17718 -0.04390 -0.22106 2.07335 D2 -0.89203 -0.00019 -0.17001 -0.02701 -0.19703 -1.08906 D3 -1.88690 -0.00063 -0.18076 -0.04307 -0.22384 -2.11073 D4 1.20985 -0.00035 -0.17359 -0.02617 -0.19980 1.01005 D5 0.21676 -0.00082 -0.17403 -0.04695 -0.22095 -0.00419 D6 -2.96968 -0.00054 -0.16686 -0.03006 -0.19692 3.11659 D7 2.45170 -0.00039 -0.13936 -0.01162 -0.15096 2.30074 D8 -0.71706 -0.00002 -0.11446 0.00837 -0.10611 -0.82317 D9 0.30288 -0.00070 -0.14612 -0.01155 -0.15764 0.14524 D10 -2.86588 -0.00033 -0.12122 0.00845 -0.11278 -2.97866 D11 -1.71775 -0.00037 -0.13949 -0.01063 -0.15012 -1.86787 D12 1.39668 0.00000 -0.11459 0.00936 -0.10526 1.29142 D13 3.09392 0.00034 0.00111 0.02268 0.02394 3.11787 D14 -0.04940 0.00043 0.00440 0.02666 0.03120 -0.01820 D15 -0.00327 0.00003 -0.00524 0.00552 0.00024 -0.00303 D16 3.13660 0.00012 -0.00196 0.00951 0.00749 -3.13909 D17 -3.10211 -0.00032 -0.00483 -0.01661 -0.02124 -3.12336 D18 0.01591 -0.00010 0.01369 -0.01799 -0.00425 0.01166 D19 -0.00530 -0.00005 0.00274 0.00011 0.00285 -0.00245 D20 3.11272 0.00017 0.02127 -0.00127 0.01985 3.13257 D21 0.00890 -0.00003 0.00204 -0.00586 -0.00377 0.00513 D22 3.13911 0.00016 0.00535 0.00379 0.00915 -3.13493 D23 -3.13097 -0.00011 -0.00123 -0.00983 -0.01101 3.14120 D24 -0.00076 0.00008 0.00208 -0.00019 0.00192 0.00115 D25 -0.00594 0.00003 0.00367 0.00053 0.00419 -0.00175 D26 3.13532 0.00009 0.00170 0.00694 0.00862 -3.13925 D27 -3.13612 -0.00016 0.00034 -0.00914 -0.00877 3.13830 D28 0.00514 -0.00010 -0.00163 -0.00272 -0.00434 0.00080 D29 -0.00264 -0.00004 -0.00618 0.00513 -0.00109 -0.00373 D30 -3.13335 -0.00007 -0.00711 0.00339 -0.00374 -3.13709 D31 3.13929 -0.00010 -0.00420 -0.00130 -0.00552 3.13377 D32 0.00858 -0.00013 -0.00513 -0.00304 -0.00817 0.00041 D33 0.00827 0.00005 0.00295 -0.00543 -0.00244 0.00582 D34 -3.10984 -0.00019 -0.01500 -0.00434 -0.01938 -3.12922 D35 3.13902 0.00007 0.00387 -0.00372 0.00018 3.13920 D36 0.02092 -0.00017 -0.01408 -0.00263 -0.01676 0.00416 D37 3.04262 0.00152 0.01360 0.05365 0.06728 3.10990 D38 -0.10518 0.00149 0.00535 0.06240 0.06776 -0.03742 D39 -0.07064 0.00112 -0.01202 0.03257 0.02053 -0.05011 D40 3.06474 0.00109 -0.02028 0.04132 0.02101 3.08576 D41 3.05329 0.00008 -0.05460 0.02472 -0.02988 3.02340 D42 -0.11843 0.00050 -0.05223 0.04277 -0.00945 -0.12788 D43 -0.08196 0.00011 -0.04616 0.01579 -0.03038 -0.11234 D44 3.02951 0.00052 -0.04380 0.03385 -0.00995 3.01955 D45 3.12236 0.00039 0.00669 0.01843 0.02513 -3.13570 D46 -0.02562 0.00043 0.00540 0.01910 0.02451 -0.00111 D47 0.00970 -0.00002 0.00443 0.00107 0.00550 0.01520 D48 -3.13828 0.00003 0.00314 0.00174 0.00489 -3.13339 D49 -3.11568 -0.00045 -0.00541 -0.01999 -0.02540 -3.14108 D50 0.01230 -0.00041 -0.01287 -0.01762 -0.03048 -0.01818 D51 -0.00489 -0.00003 -0.00299 -0.00151 -0.00450 -0.00940 D52 3.12308 0.00001 -0.01045 0.00087 -0.00958 3.11350 D53 -0.01175 0.00014 -0.00081 0.00146 0.00065 -0.01110 D54 3.13900 -0.00001 -0.00173 -0.00143 -0.00316 3.13584 D55 3.13625 0.00009 0.00049 0.00078 0.00127 3.13752 D56 0.00381 -0.00006 -0.00044 -0.00210 -0.00254 0.00127 D57 0.00910 -0.00021 -0.00429 -0.00359 -0.00789 0.00121 D58 -3.12993 -0.00011 0.00309 -0.00531 -0.00222 -3.13214 D59 3.14152 -0.00007 -0.00336 -0.00071 -0.00407 3.13745 D60 0.00250 0.00004 0.00402 -0.00242 0.00160 0.00410 D61 -0.00434 0.00017 0.00574 0.00316 0.00891 0.00456 D62 -3.13549 0.00005 0.00726 -0.00130 0.00596 -3.12952 D63 3.13469 0.00006 -0.00163 0.00488 0.00325 3.13793 D64 0.00354 -0.00005 -0.00011 0.00041 0.00031 0.00385 D65 0.00225 -0.00004 -0.00203 -0.00058 -0.00261 -0.00037 D66 -3.12605 -0.00008 0.00525 -0.00289 0.00236 -3.12368 D67 3.13338 0.00007 -0.00355 0.00388 0.00033 3.13372 D68 0.00509 0.00003 0.00374 0.00157 0.00531 0.01040 Item Value Threshold Converged? Maximum Force 0.012064 0.000450 NO RMS Force 0.001357 0.000300 NO Maximum Displacement 0.630322 0.001800 NO RMS Displacement 0.176208 0.001200 NO Predicted change in Energy=-1.003808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.219313 -0.163041 -0.095963 2 6 0 0.100100 0.018500 1.397259 3 6 0 0.765164 -0.846381 2.264219 4 6 0 0.676606 -0.659913 3.640122 5 6 0 -0.081011 0.386656 4.153412 6 6 0 -0.751064 1.251707 3.292368 7 6 0 -0.658866 1.071506 1.918799 8 1 0 -1.172926 1.754402 1.251105 9 1 0 -1.337900 2.069527 3.691658 10 1 0 -0.146909 0.531409 5.224536 11 1 0 1.200203 -1.330870 4.309395 12 1 0 1.357340 -1.663573 1.867566 13 7 0 -1.098759 -0.433493 -0.713173 14 6 0 -1.589695 0.149375 -1.760500 15 6 0 -2.848333 -0.129956 -2.387069 16 6 0 -3.250521 0.724835 -3.430712 17 6 0 -4.458211 0.517729 -4.075697 18 6 0 -5.267482 -0.548926 -3.695624 19 6 0 -4.874267 -1.412503 -2.668425 20 6 0 -3.675264 -1.209164 -2.015761 21 1 0 -3.380213 -1.899221 -1.233672 22 1 0 -5.507499 -2.244815 -2.389996 23 1 0 -6.208455 -0.718081 -4.204626 24 1 0 -4.767450 1.179509 -4.874085 25 1 0 -2.613463 1.551192 -3.723966 26 1 0 -0.971324 0.931928 -2.192026 27 1 0 -1.651984 -1.139623 -0.235563 28 1 0 0.631823 0.716552 -0.594368 29 1 0 0.864475 -1.012259 -0.331245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508935 0.000000 3 C 2.517016 1.393538 0.000000 4 C 3.796621 2.413096 1.391301 0.000000 5 C 4.295294 2.786524 2.409448 1.390235 0.000000 6 C 3.797885 2.415929 2.785320 2.411112 1.392366 7 C 2.520827 1.398876 2.413600 2.782849 2.407579 8 H 2.725712 2.157617 3.398039 3.867439 3.389159 9 H 4.664263 3.396884 3.868201 3.392747 2.150592 10 H 5.378112 3.869384 3.390229 2.146577 1.082867 11 H 4.661883 3.392869 2.146330 1.082712 2.148426 12 H 2.720689 2.152025 1.084348 2.147717 3.390779 13 N 1.480339 2.468904 3.536884 4.706841 5.039058 14 C 2.478062 3.583850 4.768150 5.912510 6.107928 15 C 3.828931 4.799629 5.933389 7.002362 7.120594 16 C 4.893732 5.919027 7.143296 8.205884 8.226731 17 C 6.179074 7.140076 8.327003 9.342753 9.321765 18 C 6.573537 7.420942 8.485342 9.442334 9.454215 19 C 5.841512 6.581937 7.513631 8.436607 8.529346 20 C 4.466288 5.235384 6.177964 7.157476 7.316010 21 H 4.155151 4.765714 5.525202 6.461232 6.717934 22 H 6.510971 7.135199 7.934963 8.781650 8.898742 23 H 7.648880 8.468857 9.512822 10.437792 10.422227 24 H 7.035673 8.023139 9.255779 10.271949 10.202306 25 H 4.911783 5.994957 7.281609 8.363212 8.355988 26 H 2.647650 3.855550 5.102538 6.266065 6.430752 27 H 2.115409 2.660293 3.489628 4.546799 4.905159 28 H 1.091904 2.176369 3.260684 4.452815 4.812315 29 H 1.092137 2.152780 2.602655 3.991390 4.791979 6 7 8 9 10 6 C 0.000000 7 C 1.388403 0.000000 8 H 2.144161 1.084629 0.000000 9 H 1.082885 2.144799 2.466338 0.000000 10 H 2.148745 3.388466 4.282123 2.476688 0.000000 11 H 3.392858 3.865553 4.950130 4.287921 2.473919 12 H 3.869662 3.398289 4.297072 4.952542 4.283685 13 N 4.359489 3.063626 2.941219 5.071965 6.090438 14 C 5.239266 3.905638 3.437960 5.785880 7.142710 15 C 6.209954 4.977728 4.426523 6.638529 8.103803 16 C 7.191987 5.954336 5.224540 7.496297 9.196909 17 C 8.280703 7.118684 6.379441 8.513296 10.250943 18 C 8.513069 7.442237 6.822085 8.767546 10.341985 19 C 7.722038 6.706901 6.252353 8.067285 9.403485 20 C 6.540877 5.457186 5.071177 6.984821 8.240193 21 H 6.109484 5.115566 4.939148 6.646869 7.620410 22 H 8.193814 7.285117 6.931080 8.543162 9.717223 23 H 9.479878 8.455583 7.825261 9.687330 11.278858 24 H 9.100963 7.939484 7.125241 9.269623 11.124369 25 H 7.265477 5.990938 5.183412 7.542361 9.338069 26 H 5.498122 4.125044 3.545737 6.003853 7.472982 27 H 4.356192 3.242938 3.288626 5.081374 5.905106 28 H 4.159985 2.847433 2.782089 4.907175 5.873699 29 H 4.567940 3.424229 3.782757 5.525542 5.854273 11 12 13 14 15 11 H 0.000000 12 H 2.469395 0.000000 13 N 5.596132 3.769049 0.000000 14 C 6.842388 5.013447 1.295240 0.000000 15 C 7.916784 6.175887 2.440302 1.433452 0.000000 16 C 9.162102 7.416779 3.654699 2.424687 1.407698 17 C 10.283226 8.596574 4.847402 3.704620 2.421294 18 C 10.320985 8.722373 5.127046 4.214078 2.782110 19 C 9.251801 7.711755 4.363019 3.748627 2.414228 20 C 7.987026 6.372897 2.989445 2.502076 1.409388 21 H 7.213100 5.667239 2.761215 2.771325 2.177962 22 H 9.524201 8.098807 5.052683 4.634393 3.397617 23 H 11.302755 9.747139 6.195178 5.297091 3.865207 24 H 11.236156 9.541804 5.777047 4.566588 3.403375 25 H 9.348005 7.574114 3.911288 2.620761 2.160720 26 H 7.218328 5.351596 2.016834 1.086732 2.165364 27 H 5.369189 3.708599 1.016262 1.997706 2.660763 28 H 5.344331 3.500355 2.081257 2.572294 4.005226 29 H 4.663664 2.345612 2.082096 3.068405 4.334722 16 17 18 19 20 16 C 0.000000 17 C 1.384707 0.000000 18 C 2.400162 1.391808 0.000000 19 C 2.790313 2.424730 1.398400 0.000000 20 C 2.433689 2.799732 2.406868 1.380190 0.000000 21 H 3.424832 3.883405 3.383237 2.127818 1.083927 22 H 3.872449 3.402094 2.153674 1.082242 2.137688 23 H 3.380876 2.146440 1.083109 2.149929 3.383688 24 H 2.142692 1.082130 2.150882 3.405125 3.881836 25 H 1.083838 2.143561 3.384541 3.874130 3.415398 26 H 2.602301 3.984740 4.786513 4.577802 3.453496 27 H 4.029951 5.036701 5.039124 4.046775 2.695849 28 H 4.808067 6.169897 6.783880 6.257125 4.927448 29 H 5.436670 6.685265 7.009609 6.209328 4.846194 21 22 23 24 25 21 H 0.000000 22 H 2.445786 0.000000 23 H 4.268561 2.472881 0.000000 24 H 4.965442 4.294691 2.474978 0.000000 25 H 4.323750 4.956267 4.278387 2.469936 0.000000 26 H 3.838826 5.541459 5.848130 4.654601 2.329581 27 H 2.135412 4.552804 6.057440 6.049826 4.509310 28 H 4.831915 7.048776 7.866482 6.905249 4.585072 29 H 4.429271 6.808795 8.069446 7.560412 5.493440 26 27 28 29 26 H 0.000000 27 H 2.929568 0.000000 28 H 2.273539 2.964777 0.000000 29 H 3.257687 2.521496 1.764128 0.000000 Stoichiometry C14H14N(1+) Framework group C1[X(C14H14N)] Deg. of freedom 81 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 -1.288309 -1.487461 -0.335530 2 6 0 -2.447667 -0.553859 -0.088222 3 6 0 -3.494525 -0.477514 -1.004851 4 6 0 -4.576011 0.363066 -0.760855 5 6 0 -4.611649 1.133652 0.395727 6 6 0 -3.566757 1.064719 1.313404 7 6 0 -2.489585 0.221734 1.075201 8 1 0 -1.683118 0.162243 1.798038 9 1 0 -3.596113 1.661650 2.216427 10 1 0 -5.455303 1.785633 0.584857 11 1 0 -5.389856 0.414218 -1.473107 12 1 0 -3.470425 -1.077312 -1.907885 13 7 0 -0.012331 -0.745121 -0.446050 14 6 0 1.095734 -1.029151 0.161540 15 6 0 2.345596 -0.338985 0.033856 16 6 0 3.385887 -0.727914 0.898807 17 6 0 4.617822 -0.098872 0.835106 18 6 0 4.827044 0.912040 -0.098388 19 6 0 3.805780 1.299868 -0.971390 20 6 0 2.572767 0.682752 -0.909977 21 1 0 1.799330 0.985777 -1.606302 22 1 0 3.984855 2.079639 -1.700182 23 1 0 5.792572 1.399448 -0.155955 24 1 0 5.414152 -0.396167 1.504793 25 1 0 3.217011 -1.518543 1.620674 26 1 0 1.052681 -1.878738 0.837804 27 1 0 -0.048233 0.068540 -1.053879 28 1 0 -1.163184 -2.222241 0.462402 29 1 0 -1.424810 -2.032757 -1.271897 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7654276 0.2205533 0.2176623 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 849.5710381574 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.95D-06 NBF= 489 NBsUse= 488 1.00D-06 EigRej= 9.80D-07 NBFU= 488 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269292/Gau-37706.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999585 -0.028730 0.001958 0.001083 Ang= -3.30 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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. SCF Done: E(RB3LYP) = -596.612808282 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0044 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 0.001079124 -0.000087684 0.000046136 2 6 -0.000624228 0.001917454 -0.000835276 3 6 -0.000598975 -0.000423503 -0.000076760 4 6 -0.000062976 0.000075791 0.000220055 5 6 0.000321562 -0.000369295 0.000304700 6 6 -0.000241351 0.000242353 -0.000404741 7 6 0.000759172 -0.001208754 -0.000020655 8 1 -0.000054374 0.000568201 0.000214293 9 1 0.000086275 -0.000003915 -0.000012849 10 1 -0.000088654 0.000008351 -0.000008322 11 1 0.000037655 -0.000033516 -0.000058316 12 1 0.000299666 0.000080541 0.000062026 13 7 0.000009600 -0.001274778 0.000249819 14 6 -0.000277579 0.000721804 0.000180302 15 6 0.000198236 -0.000213718 -0.000134821 16 6 0.000121807 0.000015964 0.000067910 17 6 -0.000058643 -0.000115846 -0.000054221 18 6 0.000031901 0.000069479 -0.000084263 19 6 0.000115929 -0.000058137 0.000086892 20 6 -0.000308379 0.000397849 0.000140749 21 1 -0.000094121 -0.000046845 0.000025946 22 1 -0.000007992 0.000011069 0.000023981 23 1 -0.000039873 0.000058354 0.000069207 24 1 0.000027424 -0.000008399 -0.000012487 25 1 0.000035150 -0.000059607 -0.000056720 26 1 -0.000046677 -0.000194581 0.000059525 27 1 -0.000197320 -0.000288726 -0.000622965 28 1 -0.000613508 0.000067404 0.000251382 29 1 0.000191151 0.000152690 0.000379472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917454 RMS 0.000396677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001210396 RMS 0.000263045 Search for a local minimum. Step number 6 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.13D-03 DEPred=-1.00D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.25D-01 DXNew= 2.9247D+00 1.8762D+00 Trust test= 1.12D+00 RLast= 6.25D-01 DXMaxT set to 1.88D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00618 0.01505 0.01582 0.01622 Eigenvalues --- 0.01869 0.01995 0.02109 0.02132 0.02140 Eigenvalues --- 0.02148 0.02182 0.02191 0.02198 0.02202 Eigenvalues --- 0.02207 0.02212 0.02214 0.02229 0.02243 Eigenvalues --- 0.02249 0.02261 0.02323 0.02810 0.05053 Eigenvalues --- 0.06418 0.09809 0.13133 0.15752 0.15988 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16011 0.16171 Eigenvalues --- 0.21477 0.21945 0.22000 0.22004 0.22013 Eigenvalues --- 0.22053 0.22201 0.23413 0.23475 0.24427 Eigenvalues --- 0.25033 0.30845 0.34075 0.34317 0.34451 Eigenvalues --- 0.34555 0.34951 0.35279 0.35455 0.35521 Eigenvalues --- 0.35569 0.35583 0.35606 0.35686 0.35704 Eigenvalues --- 0.35729 0.40669 0.40970 0.42163 0.42451 Eigenvalues --- 0.42548 0.45029 0.45567 0.45800 0.46740 Eigenvalues --- 0.46906 0.47176 0.47416 0.48782 0.49557 Eigenvalues --- 0.67870 RFO step: Lambda=-2.47915992D-04 EMin= 1.53125103D-03 Quartic linear search produced a step of 0.36587. Iteration 1 RMS(Cart)= 0.09676482 RMS(Int)= 0.00255956 Iteration 2 RMS(Cart)= 0.00523959 RMS(Int)= 0.00003221 Iteration 3 RMS(Cart)= 0.00001102 RMS(Int)= 0.00003192 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85147 -0.00049 -0.00035 -0.00221 -0.00256 2.84891 R2 2.79744 0.00064 0.00258 0.00134 0.00392 2.80135 R3 2.06340 -0.00029 0.00019 -0.00150 -0.00130 2.06210 R4 2.06384 -0.00009 0.00078 -0.00096 -0.00017 2.06367 R5 2.63341 0.00030 -0.00096 0.00084 -0.00010 2.63330 R6 2.64349 -0.00068 0.00298 -0.00280 0.00020 2.64369 R7 2.62918 0.00006 0.00135 -0.00003 0.00132 2.63050 R8 2.04912 0.00008 0.00063 -0.00020 0.00043 2.04955 R9 2.62716 -0.00029 -0.00093 -0.00066 -0.00160 2.62557 R10 2.04603 0.00000 0.00032 -0.00023 0.00009 2.04612 R11 2.63119 0.00034 0.00202 0.00038 0.00239 2.63358 R12 2.04632 -0.00000 0.00008 -0.00002 0.00006 2.04638 R13 2.62370 -0.00003 -0.00203 0.00027 -0.00176 2.62194 R14 2.04636 -0.00005 0.00048 -0.00052 -0.00004 2.04632 R15 2.04965 0.00025 0.00167 -0.00047 0.00120 2.05086 R16 2.44765 0.00012 0.00287 -0.00198 0.00089 2.44854 R17 1.92046 0.00002 0.00924 -0.00688 0.00236 1.92282 R18 2.70883 -0.00006 0.00106 -0.00061 0.00044 2.70928 R19 2.05363 -0.00019 0.00633 -0.00536 0.00096 2.05459 R20 2.66016 -0.00005 0.00024 -0.00039 -0.00014 2.66002 R21 2.66336 0.00000 -0.00006 -0.00011 -0.00016 2.66320 R22 2.61672 0.00004 0.00024 -0.00006 0.00018 2.61690 R23 2.04816 -0.00001 0.00039 -0.00030 0.00008 2.04824 R24 2.63014 -0.00009 0.00019 -0.00034 -0.00015 2.62998 R25 2.04493 -0.00000 0.00007 -0.00006 0.00001 2.04494 R26 2.64259 0.00004 -0.00008 0.00007 -0.00002 2.64257 R27 2.04678 -0.00001 0.00006 -0.00007 -0.00001 2.04677 R28 2.60818 -0.00011 0.00025 -0.00034 -0.00008 2.60810 R29 2.04514 0.00000 0.00009 -0.00005 0.00003 2.04518 R30 2.04832 0.00002 -0.00011 0.00013 0.00002 2.04834 A1 1.94360 -0.00017 0.00134 -0.00380 -0.00246 1.94114 A2 1.96560 -0.00009 0.00297 -0.00216 0.00080 1.96641 A3 1.93201 -0.00016 -0.00003 -0.00027 -0.00030 1.93171 A4 1.86841 -0.00003 -0.00313 -0.00075 -0.00389 1.86452 A5 1.86931 0.00029 -0.00071 0.00338 0.00266 1.87197 A6 1.88060 0.00019 -0.00075 0.00410 0.00334 1.88395 A7 2.09818 -0.00096 0.00298 -0.00300 -0.00010 2.09808 A8 2.09714 0.00121 -0.00278 0.00409 0.00123 2.09837 A9 2.08768 -0.00024 0.00005 -0.00099 -0.00096 2.08672 A10 2.09634 0.00029 -0.00008 0.00136 0.00129 2.09763 A11 2.09530 -0.00004 -0.00015 0.00013 -0.00005 2.09525 A12 2.09153 -0.00026 0.00023 -0.00151 -0.00130 2.09023 A13 2.09521 -0.00012 -0.00039 -0.00055 -0.00094 2.09427 A14 2.09147 -0.00002 0.00023 -0.00021 0.00001 2.09148 A15 2.09650 0.00014 0.00018 0.00075 0.00091 2.09742 A16 2.09628 -0.00021 0.00092 -0.00108 -0.00016 2.09612 A17 2.09324 0.00017 -0.00019 0.00088 0.00069 2.09393 A18 2.09366 0.00004 -0.00073 0.00020 -0.00053 2.09312 A19 2.09348 0.00018 -0.00066 0.00112 0.00046 2.09394 A20 2.09667 -0.00010 -0.00049 -0.00054 -0.00103 2.09564 A21 2.09300 -0.00008 0.00115 -0.00059 0.00056 2.09357 A22 2.09737 0.00011 0.00016 0.00014 0.00031 2.09768 A23 2.09621 0.00043 0.00006 0.00161 0.00165 2.09786 A24 2.08959 -0.00054 -0.00014 -0.00179 -0.00196 2.08762 A25 2.20483 -0.00083 -0.00306 -0.00118 -0.00443 2.20040 A26 1.99951 0.00091 0.00240 0.00369 0.00589 2.00540 A27 2.07871 -0.00009 0.00073 -0.00264 -0.00210 2.07662 A28 2.21250 0.00037 -0.00175 0.00319 0.00144 2.21394 A29 2.01469 -0.00022 0.00109 -0.00251 -0.00142 2.01327 A30 2.05599 -0.00014 0.00065 -0.00068 -0.00002 2.05597 A31 2.04496 -0.00030 0.00021 -0.00137 -0.00122 2.04375 A32 2.15224 0.00035 0.00003 0.00154 0.00151 2.15376 A33 2.08594 -0.00005 -0.00011 -0.00013 -0.00026 2.08568 A34 2.09866 0.00003 -0.00004 0.00017 0.00014 2.09881 A35 2.08936 -0.00001 0.00008 -0.00009 -0.00001 2.08935 A36 2.09514 -0.00001 -0.00005 -0.00007 -0.00012 2.09502 A37 2.08811 -0.00000 0.00008 -0.00002 0.00005 2.08816 A38 2.09604 -0.00002 -0.00010 -0.00007 -0.00017 2.09587 A39 2.09902 0.00002 0.00003 0.00010 0.00013 2.09915 A40 2.10641 -0.00002 -0.00010 -0.00009 -0.00020 2.10621 A41 2.09037 0.00001 0.00004 0.00005 0.00009 2.09046 A42 2.08638 0.00001 0.00005 0.00007 0.00012 2.08650 A43 2.09515 0.00001 0.00005 0.00003 0.00008 2.09522 A44 2.09368 0.00000 0.00006 0.00004 0.00010 2.09378 A45 2.09433 -0.00001 -0.00010 -0.00007 -0.00017 2.09416 A46 2.09201 0.00003 0.00011 0.00008 0.00020 2.09221 A47 2.11515 0.00009 -0.00035 0.00084 0.00048 2.11562 A48 2.07588 -0.00012 0.00022 -0.00088 -0.00067 2.07521 D1 2.07335 -0.00020 -0.08088 -0.06602 -0.14691 1.92644 D2 -1.08906 -0.00009 -0.07209 -0.06018 -0.13227 -1.22132 D3 -2.11073 -0.00043 -0.08190 -0.07119 -0.15309 -2.26382 D4 1.01005 -0.00031 -0.07310 -0.06535 -0.13845 0.87160 D5 -0.00419 -0.00035 -0.08084 -0.06761 -0.14845 -0.15264 D6 3.11659 -0.00024 -0.07205 -0.06177 -0.13381 2.98278 D7 2.30074 -0.00016 -0.05523 -0.02180 -0.07705 2.22368 D8 -0.82317 -0.00000 -0.03882 -0.01305 -0.05184 -0.87501 D9 0.14524 0.00007 -0.05768 -0.01622 -0.07392 0.07132 D10 -2.97866 0.00023 -0.04126 -0.00748 -0.04871 -3.02738 D11 -1.86787 -0.00028 -0.05492 -0.02222 -0.07718 -1.94504 D12 1.29142 -0.00012 -0.03851 -0.01348 -0.05197 1.23945 D13 3.11787 0.00015 0.00876 0.00565 0.01444 3.13231 D14 -0.01820 0.00024 0.01141 0.01030 0.02174 0.00354 D15 -0.00303 0.00002 0.00009 -0.00022 -0.00013 -0.00316 D16 -3.13909 0.00011 0.00274 0.00444 0.00717 -3.13192 D17 -3.12336 -0.00012 -0.00777 -0.00488 -0.01261 -3.13597 D18 0.01166 -0.00023 -0.00155 -0.01246 -0.01398 -0.00232 D19 -0.00245 -0.00001 0.00104 0.00090 0.00194 -0.00051 D20 3.13257 -0.00013 0.00726 -0.00668 0.00057 3.13314 D21 0.00513 0.00000 -0.00138 0.00079 -0.00058 0.00455 D22 -3.13493 0.00002 0.00335 -0.00039 0.00296 -3.13197 D23 3.14120 -0.00009 -0.00403 -0.00384 -0.00785 3.13335 D24 0.00115 -0.00007 0.00070 -0.00503 -0.00432 -0.00317 D25 -0.00175 -0.00004 0.00153 -0.00205 -0.00052 -0.00227 D26 -3.13925 -0.00001 0.00315 -0.00184 0.00132 -3.13793 D27 3.13830 -0.00005 -0.00321 -0.00086 -0.00407 3.13423 D28 0.00080 -0.00003 -0.00159 -0.00065 -0.00223 -0.00143 D29 -0.00373 0.00005 -0.00040 0.00274 0.00234 -0.00139 D30 -3.13709 0.00008 -0.00137 0.00414 0.00277 -3.13432 D31 3.13377 0.00003 -0.00202 0.00252 0.00050 3.13428 D32 0.00041 0.00005 -0.00299 0.00392 0.00094 0.00135 D33 0.00582 -0.00002 -0.00089 -0.00216 -0.00304 0.00278 D34 -3.12922 0.00009 -0.00709 0.00538 -0.00170 -3.13092 D35 3.13920 -0.00005 0.00006 -0.00355 -0.00349 3.13572 D36 0.00416 0.00006 -0.00613 0.00398 -0.00214 0.00202 D37 3.10990 0.00061 0.02461 0.01579 0.04037 -3.13292 D38 -0.03742 0.00062 0.02479 0.01600 0.04075 0.00333 D39 -0.05011 0.00045 0.00751 0.00675 0.01430 -0.03581 D40 3.08576 0.00046 0.00769 0.00695 0.01468 3.10044 D41 3.02340 0.00039 -0.01093 0.02475 0.01382 3.03722 D42 -0.12788 0.00055 -0.00346 0.02942 0.02596 -0.10192 D43 -0.11234 0.00038 -0.01111 0.02455 0.01343 -0.09891 D44 3.01955 0.00054 -0.00364 0.02922 0.02558 3.04513 D45 -3.13570 0.00010 0.00919 0.00150 0.01068 -3.12502 D46 -0.00111 0.00015 0.00897 0.00412 0.01308 0.01197 D47 0.01520 -0.00005 0.00201 -0.00299 -0.00098 0.01422 D48 -3.13339 -0.00000 0.00179 -0.00037 0.00142 -3.13197 D49 -3.14108 -0.00014 -0.00929 -0.00322 -0.01252 3.12959 D50 -0.01818 -0.00008 -0.01115 -0.00085 -0.01201 -0.03019 D51 -0.00940 0.00002 -0.00165 0.00155 -0.00010 -0.00950 D52 3.11350 0.00007 -0.00351 0.00391 0.00041 3.11390 D53 -0.01110 0.00007 0.00024 0.00224 0.00248 -0.00862 D54 3.13584 0.00003 -0.00116 0.00172 0.00057 3.13641 D55 3.13752 0.00001 0.00047 -0.00039 0.00007 3.13759 D56 0.00127 -0.00003 -0.00093 -0.00091 -0.00184 -0.00057 D57 0.00121 -0.00004 -0.00289 -0.00006 -0.00294 -0.00173 D58 -3.13214 -0.00008 -0.00081 -0.00326 -0.00407 -3.13622 D59 3.13745 -0.00000 -0.00149 0.00047 -0.00102 3.13643 D60 0.00410 -0.00004 0.00058 -0.00274 -0.00216 0.00194 D61 0.00456 0.00001 0.00326 -0.00139 0.00187 0.00643 D62 -3.12952 -0.00003 0.00218 -0.00199 0.00019 -3.12934 D63 3.13793 0.00004 0.00119 0.00181 0.00300 3.14094 D64 0.00385 0.00001 0.00011 0.00121 0.00132 0.00517 D65 -0.00037 0.00000 -0.00096 0.00062 -0.00034 -0.00071 D66 -3.12368 -0.00005 0.00086 -0.00171 -0.00085 -3.12453 D67 3.13372 0.00004 0.00012 0.00122 0.00134 3.13506 D68 0.01040 -0.00002 0.00194 -0.00110 0.00084 0.01124 Item Value Threshold Converged? Maximum Force 0.001210 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.442515 0.001800 NO RMS Displacement 0.098642 0.001200 NO Predicted change in Energy=-2.028250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261708 -0.131594 -0.116315 2 6 0 0.113572 0.046658 1.373342 3 6 0 0.659460 -0.889574 2.249281 4 6 0 0.531925 -0.718682 3.624851 5 6 0 -0.145873 0.384992 4.127741 6 6 0 -0.696433 1.323487 3.256926 7 6 0 -0.566361 1.156778 1.885660 8 1 0 -0.988759 1.896390 1.213084 9 1 0 -1.218767 2.187022 3.649444 10 1 0 -0.241964 0.519400 5.197961 11 1 0 0.966034 -1.444999 4.300413 12 1 0 1.195946 -1.748448 1.860925 13 7 0 -1.037816 -0.460660 -0.749167 14 6 0 -1.573732 0.154543 -1.755740 15 6 0 -2.832548 -0.142905 -2.374099 16 6 0 -3.279316 0.739491 -3.375688 17 6 0 -4.495473 0.525326 -4.002407 18 6 0 -5.270355 -0.573801 -3.644102 19 6 0 -4.832429 -1.464911 -2.659404 20 6 0 -3.624206 -1.255662 -2.025988 21 1 0 -3.295345 -1.966776 -1.276931 22 1 0 -5.438999 -2.322184 -2.397784 23 1 0 -6.219582 -0.746131 -4.136427 24 1 0 -4.838507 1.208107 -4.768670 25 1 0 -2.668978 1.591385 -3.652395 26 1 0 -0.995176 0.983232 -2.156544 27 1 0 -1.548768 -1.221827 -0.307715 28 1 0 0.636329 0.765466 -0.611987 29 1 0 0.947842 -0.951115 -0.340296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507579 0.000000 3 C 2.515707 1.393483 0.000000 4 C 3.796579 2.414552 1.392000 0.000000 5 C 4.294764 2.787203 2.408671 1.389390 0.000000 6 C 3.796583 2.415427 2.784140 2.411366 1.393632 7 C 2.520616 1.398980 2.412968 2.783589 2.408193 8 H 2.728312 2.159241 3.398812 3.868811 3.389692 9 H 4.663552 3.396605 3.866993 3.392439 2.151089 10 H 5.377639 3.870091 3.390058 2.146259 1.082898 11 H 4.661394 3.394036 2.147005 1.082761 2.148259 12 H 2.719650 2.152133 1.084574 2.147738 3.389764 13 N 1.482413 2.467409 3.472089 4.654320 5.029406 14 C 2.477585 3.556654 4.702927 5.843550 6.058650 15 C 3.830422 4.770626 5.841856 6.902073 7.054845 16 C 4.890926 5.877498 7.057485 8.103048 8.139139 17 C 6.177704 7.097259 8.225502 9.219401 9.221607 18 C 6.576059 7.385552 8.366265 9.301889 9.358480 19 C 5.847672 6.558262 7.388305 8.296085 8.452887 20 C 4.473333 5.217515 6.063146 7.035180 7.256647 21 H 4.167439 4.764302 5.406942 6.342965 6.682849 22 H 6.519343 7.117854 7.799922 8.631065 8.827710 23 H 7.651541 8.431779 9.387175 10.286935 10.318229 24 H 7.032169 7.974732 9.158577 10.149150 10.091802 25 H 4.905246 5.948680 7.215500 8.278919 8.267525 26 H 2.642939 3.816619 5.065226 6.217160 6.369572 27 H 2.122043 2.682980 3.394834 4.477446 4.921713 28 H 1.091214 2.175199 3.305533 4.490479 4.818883 29 H 1.092045 2.151305 2.606312 3.993671 4.790068 6 7 8 9 10 6 C 0.000000 7 C 1.387473 0.000000 8 H 2.142653 1.085267 0.000000 9 H 1.082865 2.144288 2.464390 0.000000 10 H 2.149585 3.388631 4.281711 2.476492 0.000000 11 H 3.393697 3.866330 4.951535 4.288204 2.474614 12 H 3.868682 3.398040 4.298543 4.951521 4.283285 13 N 4.398693 3.127409 3.067331 5.137191 6.079657 14 C 5.221389 3.908845 3.491438 5.785584 7.089477 15 C 6.198527 4.997032 4.519531 6.657020 8.030310 16 C 7.141702 5.934310 5.257556 7.462820 9.098429 17 C 8.232113 7.106756 6.432590 8.488160 10.136032 18 C 8.493801 7.463292 6.930091 8.788249 10.230439 19 C 7.738513 6.762410 6.408456 8.136137 9.313863 20 C 6.567575 5.520079 5.231883 7.060363 8.171649 21 H 6.175438 5.215930 5.142428 6.770183 7.578155 22 H 8.231560 7.361634 7.116134 8.643625 9.632192 23 H 9.457809 8.476172 7.934840 9.707281 11.156356 24 H 9.032180 7.907842 7.146725 9.215499 10.997102 25 H 7.190369 5.939691 5.156457 7.468248 9.239499 26 H 5.432373 4.068589 3.491173 5.933683 7.407510 27 H 4.462260 3.381387 3.514216 5.233379 5.920480 28 H 4.129907 2.799613 2.692728 4.860247 5.881109 29 H 4.562616 3.419196 3.777790 5.519069 5.852380 11 12 13 14 15 11 H 0.000000 12 H 2.469017 0.000000 13 N 5.521105 3.668878 0.000000 14 C 6.759138 4.936877 1.295713 0.000000 15 C 7.789339 6.061515 2.441810 1.433688 0.000000 16 C 9.039775 7.323928 3.655585 2.423925 1.407624 17 C 10.131489 8.481801 4.848828 3.704263 2.421412 18 C 10.137400 8.573107 5.129117 4.214430 2.782352 19 C 9.058788 7.540230 4.365388 3.749446 2.414254 20 C 7.818536 6.211666 2.991942 2.503229 1.409303 21 H 7.038350 5.483201 2.764662 2.773663 2.178180 22 H 9.309122 7.904951 5.055059 4.635373 3.397559 23 H 11.104133 9.589730 6.197235 5.297434 3.865447 24 H 11.089632 9.439669 5.778100 4.565796 3.403391 25 H 9.256355 7.515904 3.911561 2.619423 2.160684 26 H 7.171816 5.329460 2.016768 1.087242 2.165975 27 H 5.254416 3.537482 1.017510 1.997947 2.661223 28 H 5.396901 3.570466 2.079655 2.562375 3.995408 29 H 4.666952 2.354287 2.085799 3.095852 4.368170 16 17 18 19 20 16 C 0.000000 17 C 1.384803 0.000000 18 C 2.400212 1.391727 0.000000 19 C 2.790092 2.424508 1.398388 0.000000 20 C 2.433367 2.799510 2.406873 1.380146 0.000000 21 H 3.424751 3.883182 3.382979 2.127376 1.083937 22 H 3.872257 3.401965 2.153739 1.082261 2.137562 23 H 3.380970 2.146420 1.083103 2.149985 3.383718 24 H 2.142679 1.082137 2.150893 3.405005 3.881622 25 H 1.083883 2.143612 3.384562 3.873951 3.415163 26 H 2.600580 3.983587 4.786892 4.579387 3.455646 27 H 4.031628 5.038488 5.040003 4.046228 2.694633 28 H 4.792806 6.155323 6.773203 6.250905 4.923059 29 H 5.471802 6.724627 7.051488 6.249302 4.882410 21 22 23 24 25 21 H 0.000000 22 H 2.444970 0.000000 23 H 4.268238 2.473081 0.000000 24 H 4.965226 4.294722 2.475105 0.000000 25 H 4.323850 4.956115 4.278441 2.469783 0.000000 26 H 3.842791 5.543603 5.848508 4.652415 2.325733 27 H 2.131867 4.551161 6.058203 6.052031 4.511753 28 H 4.833772 7.045016 7.855578 6.888234 4.566320 29 H 4.462453 6.848709 8.113236 7.599643 5.524101 26 27 28 29 26 H 0.000000 27 H 2.930344 0.000000 28 H 2.257185 2.969270 0.000000 29 H 3.288734 2.511455 1.765646 0.000000 Stoichiometry C14H14N(1+) Framework group C1[X(C14H14N)] Deg. of freedom 81 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 -1.297938 -1.415444 -0.673244 2 6 0 -2.437809 -0.544280 -0.210036 3 6 0 -3.414583 -0.128853 -1.112880 4 6 0 -4.472835 0.666372 -0.682318 5 6 0 -4.554261 1.052505 0.649851 6 6 0 -3.579103 0.642595 1.557183 7 6 0 -2.526056 -0.153665 1.130403 8 1 0 -1.775340 -0.477736 1.843992 9 1 0 -3.646633 0.938198 2.596728 10 1 0 -5.379485 1.668330 0.985163 11 1 0 -5.233468 0.978494 -1.386866 12 1 0 -3.358853 -0.434449 -2.152017 13 7 0 -0.015263 -0.672388 -0.660556 14 6 0 1.080190 -1.051165 -0.081435 15 6 0 2.325849 -0.342067 -0.050212 16 6 0 3.351058 -0.881832 0.749166 17 6 0 4.574348 -0.239550 0.842525 18 6 0 4.789247 0.938374 0.133147 19 6 0 3.783392 1.478576 -0.674271 20 6 0 2.559479 0.847732 -0.768492 21 1 0 1.798634 1.273922 -1.412228 22 1 0 3.966824 2.389073 -1.229822 23 1 0 5.746909 1.439810 0.200677 24 1 0 5.358964 -0.654365 1.461659 25 1 0 3.178064 -1.801555 1.295961 26 1 0 1.028019 -2.007358 0.433415 27 1 0 -0.038924 0.231143 -1.127888 28 1 0 -1.159117 -2.296102 -0.044022 29 1 0 -1.464640 -1.756478 -1.697192 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6923641 0.2234990 0.2215332 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 850.4080707498 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.03D-06 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269292/Gau-37706.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.992623 -0.121230 0.001688 0.000512 Ang= -13.93 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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. SCF Done: E(RB3LYP) = -596.613087029 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0044 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 0.000936132 -0.000406088 -0.000263636 2 6 -0.000777782 0.001711017 -0.000194716 3 6 -0.000044765 -0.000372211 0.000405387 4 6 0.000087433 -0.000323008 -0.000347074 5 6 -0.000220753 0.000412500 -0.000009186 6 6 0.000064782 -0.000150675 0.000600210 7 6 0.000337244 -0.000876469 -0.000601821 8 1 0.000236297 0.000137724 0.000201894 9 1 0.000054546 -0.000006635 -0.000055071 10 1 -0.000043700 0.000022232 -0.000024594 11 1 -0.000006151 -0.000012985 -0.000061511 12 1 0.000214331 0.000056078 0.000065573 13 7 -0.000776623 -0.001195305 -0.000150957 14 6 0.000268982 0.000082437 0.000240551 15 6 0.000164315 0.000061347 0.000071083 16 6 0.000193875 -0.000104859 -0.000129887 17 6 -0.000078563 -0.000061508 -0.000032978 18 6 0.000050741 0.000097777 -0.000126128 19 6 0.000128341 -0.000092694 0.000101881 20 6 -0.000111618 0.000168037 -0.000028697 21 1 -0.000141958 0.000048896 0.000157141 22 1 -0.000012841 0.000027618 0.000017118 23 1 -0.000008980 0.000016236 0.000025391 24 1 0.000013755 -0.000015359 -0.000009737 25 1 -0.000049405 -0.000005390 0.000049409 26 1 -0.000507010 -0.000287629 0.000289827 27 1 0.000530392 0.000869240 -0.000579489 28 1 -0.000324495 0.000042300 0.000411220 29 1 -0.000176521 0.000157377 -0.000021203 ------------------------------------------------------------------- Cartesian Forces: Max 0.001711017 RMS 0.000368964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001167939 RMS 0.000204711 Search for a local minimum. Step number 7 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.79D-04 DEPred=-2.03D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-01 DXNew= 3.1555D+00 1.1781D+00 Trust test= 1.37D+00 RLast= 3.93D-01 DXMaxT set to 1.88D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00126 0.00585 0.01229 0.01535 0.01624 Eigenvalues --- 0.01898 0.02011 0.02102 0.02121 0.02142 Eigenvalues --- 0.02148 0.02184 0.02191 0.02195 0.02202 Eigenvalues --- 0.02206 0.02212 0.02214 0.02228 0.02239 Eigenvalues --- 0.02243 0.02261 0.02325 0.02859 0.05077 Eigenvalues --- 0.06405 0.09768 0.13226 0.15691 0.15979 Eigenvalues --- 0.15998 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16007 0.16248 Eigenvalues --- 0.21434 0.21974 0.22000 0.22004 0.22013 Eigenvalues --- 0.22097 0.22167 0.23330 0.23475 0.24179 Eigenvalues --- 0.25001 0.30931 0.34078 0.34324 0.34429 Eigenvalues --- 0.34476 0.34978 0.35279 0.35455 0.35521 Eigenvalues --- 0.35568 0.35583 0.35606 0.35686 0.35704 Eigenvalues --- 0.35729 0.40674 0.40971 0.42162 0.42453 Eigenvalues --- 0.42541 0.45046 0.45595 0.46214 0.46656 Eigenvalues --- 0.47044 0.47173 0.47528 0.48782 0.49623 Eigenvalues --- 0.68071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-1.78520655D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.63085 -0.63085 Iteration 1 RMS(Cart)= 0.06248139 RMS(Int)= 0.00115202 Iteration 2 RMS(Cart)= 0.00204968 RMS(Int)= 0.00001513 Iteration 3 RMS(Cart)= 0.00000145 RMS(Int)= 0.00001512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84891 0.00006 -0.00162 0.00137 -0.00024 2.84867 R2 2.80135 0.00043 0.00247 0.00116 0.00363 2.80499 R3 2.06210 -0.00026 -0.00082 -0.00068 -0.00150 2.06060 R4 2.06367 -0.00022 -0.00011 -0.00076 -0.00087 2.06279 R5 2.63330 0.00049 -0.00007 0.00159 0.00153 2.63483 R6 2.64369 -0.00077 0.00012 -0.00198 -0.00185 2.64184 R7 2.63050 -0.00030 0.00083 -0.00113 -0.00030 2.63020 R8 2.04955 0.00004 0.00027 0.00015 0.00042 2.04997 R9 2.62557 0.00024 -0.00101 0.00121 0.00019 2.62576 R10 2.04612 -0.00003 0.00006 -0.00009 -0.00003 2.04609 R11 2.63358 -0.00034 0.00151 -0.00150 0.00001 2.63359 R12 2.04638 -0.00002 0.00004 -0.00008 -0.00005 2.04633 R13 2.62194 0.00040 -0.00111 0.00151 0.00040 2.62234 R14 2.04632 -0.00005 -0.00002 -0.00009 -0.00012 2.04620 R15 2.05086 -0.00012 0.00076 -0.00056 0.00020 2.05105 R16 2.44854 -0.00048 0.00056 -0.00065 -0.00009 2.44846 R17 1.92282 -0.00117 0.00149 -0.00257 -0.00108 1.92174 R18 2.70928 -0.00020 0.00028 -0.00069 -0.00041 2.70887 R19 2.05459 -0.00060 0.00061 -0.00139 -0.00078 2.05381 R20 2.66002 -0.00002 -0.00009 0.00007 -0.00002 2.66001 R21 2.66320 -0.00002 -0.00010 -0.00002 -0.00012 2.66308 R22 2.61690 0.00003 0.00012 0.00009 0.00020 2.61710 R23 2.04824 -0.00004 0.00005 -0.00013 -0.00008 2.04816 R24 2.62998 -0.00010 -0.00010 -0.00022 -0.00032 2.62966 R25 2.04494 -0.00001 0.00001 -0.00002 -0.00001 2.04493 R26 2.64257 0.00009 -0.00001 0.00031 0.00029 2.64286 R27 2.04677 -0.00001 -0.00001 -0.00001 -0.00001 2.04675 R28 2.60810 -0.00009 -0.00005 -0.00021 -0.00026 2.60784 R29 2.04518 -0.00001 0.00002 -0.00004 -0.00002 2.04516 R30 2.04834 0.00003 0.00001 0.00011 0.00013 2.04847 A1 1.94114 -0.00015 -0.00155 -0.00002 -0.00158 1.93956 A2 1.96641 -0.00022 0.00051 -0.00304 -0.00254 1.96387 A3 1.93171 0.00014 -0.00019 0.00162 0.00143 1.93314 A4 1.86452 0.00020 -0.00245 0.00199 -0.00047 1.86405 A5 1.87197 -0.00010 0.00168 -0.00251 -0.00083 1.87115 A6 1.88395 0.00013 0.00211 0.00202 0.00414 1.88808 A7 2.09808 -0.00057 -0.00006 -0.00285 -0.00296 2.09513 A8 2.09837 0.00068 0.00078 0.00337 0.00410 2.10246 A9 2.08672 -0.00011 -0.00061 -0.00051 -0.00114 2.08558 A10 2.09763 0.00009 0.00082 0.00024 0.00106 2.09870 A11 2.09525 0.00004 -0.00003 0.00041 0.00036 2.09561 A12 2.09023 -0.00013 -0.00082 -0.00064 -0.00148 2.08875 A13 2.09427 -0.00003 -0.00059 0.00011 -0.00048 2.09379 A14 2.09148 -0.00004 0.00001 -0.00039 -0.00039 2.09109 A15 2.09742 0.00007 0.00058 0.00028 0.00085 2.09826 A16 2.09612 -0.00010 -0.00010 -0.00039 -0.00049 2.09562 A17 2.09393 0.00010 0.00043 0.00048 0.00091 2.09484 A18 2.09312 0.00001 -0.00034 -0.00010 -0.00044 2.09269 A19 2.09394 0.00007 0.00029 0.00019 0.00048 2.09442 A20 2.09564 0.00000 -0.00065 0.00044 -0.00021 2.09543 A21 2.09357 -0.00008 0.00036 -0.00063 -0.00027 2.09330 A22 2.09768 0.00008 0.00019 0.00038 0.00057 2.09825 A23 2.09786 0.00011 0.00104 0.00083 0.00186 2.09972 A24 2.08762 -0.00020 -0.00124 -0.00124 -0.00249 2.08513 A25 2.20040 -0.00003 -0.00280 0.00056 -0.00232 2.19808 A26 2.00540 0.00010 0.00372 -0.00074 0.00290 2.00830 A27 2.07662 -0.00006 -0.00132 0.00029 -0.00111 2.07551 A28 2.21394 0.00028 0.00091 0.00104 0.00195 2.21589 A29 2.01327 -0.00002 -0.00090 0.00099 0.00009 2.01336 A30 2.05597 -0.00026 -0.00001 -0.00202 -0.00203 2.05393 A31 2.04375 -0.00016 -0.00077 -0.00053 -0.00131 2.04243 A32 2.15376 0.00018 0.00095 0.00059 0.00152 2.15528 A33 2.08568 -0.00002 -0.00016 -0.00005 -0.00022 2.08546 A34 2.09881 0.00003 0.00009 0.00017 0.00026 2.09907 A35 2.08935 -0.00002 -0.00001 -0.00009 -0.00010 2.08925 A36 2.09502 -0.00001 -0.00008 -0.00008 -0.00015 2.09487 A37 2.08816 -0.00003 0.00003 -0.00017 -0.00014 2.08803 A38 2.09587 0.00001 -0.00011 0.00010 -0.00001 2.09586 A39 2.09915 0.00001 0.00008 0.00006 0.00015 2.09929 A40 2.10621 -0.00000 -0.00013 0.00006 -0.00007 2.10613 A41 2.09046 0.00000 0.00006 0.00001 0.00007 2.09053 A42 2.08650 -0.00000 0.00007 -0.00005 0.00002 2.08652 A43 2.09522 0.00001 0.00005 0.00005 0.00010 2.09533 A44 2.09378 -0.00001 0.00006 -0.00010 -0.00004 2.09375 A45 2.09416 -0.00000 -0.00011 0.00005 -0.00005 2.09411 A46 2.09221 0.00000 0.00013 -0.00002 0.00010 2.09232 A47 2.11562 0.00007 0.00030 0.00049 0.00078 2.11641 A48 2.07521 -0.00008 -0.00042 -0.00038 -0.00081 2.07440 D1 1.92644 -0.00020 -0.09268 -0.00969 -0.10238 1.82406 D2 -1.22132 -0.00015 -0.08344 -0.00769 -0.09113 -1.31245 D3 -2.26382 -0.00019 -0.09658 -0.00925 -0.10583 -2.36965 D4 0.87160 -0.00015 -0.08734 -0.00724 -0.09458 0.77702 D5 -0.15264 -0.00007 -0.09365 -0.00759 -0.10125 -0.25389 D6 2.98278 -0.00003 -0.08442 -0.00559 -0.09000 2.89278 D7 2.22368 -0.00003 -0.04861 0.02473 -0.02390 2.19979 D8 -0.87501 -0.00001 -0.03271 0.02154 -0.01115 -0.88616 D9 0.07132 0.00020 -0.04663 0.02718 -0.01947 0.05184 D10 -3.02738 0.00022 -0.03073 0.02400 -0.00672 -3.03410 D11 -1.94504 -0.00000 -0.04869 0.02509 -0.02361 -1.96866 D12 1.23945 0.00002 -0.03278 0.02190 -0.01086 1.22859 D13 3.13231 0.00013 0.00911 0.00712 0.01620 -3.13468 D14 0.00354 0.00015 0.01372 0.00658 0.02027 0.02381 D15 -0.00316 0.00008 -0.00008 0.00512 0.00504 0.00188 D16 -3.13192 0.00010 0.00453 0.00457 0.00911 -3.12281 D17 -3.13597 -0.00008 -0.00796 -0.00459 -0.01256 3.13465 D18 -0.00232 -0.00019 -0.00882 -0.00952 -0.01836 -0.02068 D19 -0.00051 -0.00004 0.00122 -0.00261 -0.00138 -0.00189 D20 3.13314 -0.00015 0.00036 -0.00754 -0.00718 3.12597 D21 0.00455 -0.00006 -0.00036 -0.00388 -0.00425 0.00030 D22 -3.13197 -0.00003 0.00187 -0.00187 -0.00001 -3.13198 D23 3.13335 -0.00008 -0.00496 -0.00333 -0.00829 3.12506 D24 -0.00317 -0.00005 -0.00273 -0.00132 -0.00405 -0.00722 D25 -0.00227 -0.00001 -0.00033 0.00010 -0.00022 -0.00249 D26 -3.13793 0.00002 0.00083 0.00161 0.00244 -3.13549 D27 3.13423 -0.00004 -0.00257 -0.00191 -0.00448 3.12975 D28 -0.00143 -0.00001 -0.00141 -0.00040 -0.00181 -0.00325 D29 -0.00139 0.00005 0.00147 0.00240 0.00388 0.00249 D30 -3.13432 0.00007 0.00175 0.00260 0.00435 -3.12997 D31 3.13428 0.00002 0.00032 0.00090 0.00122 3.13549 D32 0.00135 0.00004 0.00059 0.00110 0.00169 0.00304 D33 0.00278 -0.00003 -0.00192 -0.00114 -0.00306 -0.00028 D34 -3.13092 0.00008 -0.00107 0.00375 0.00266 -3.12826 D35 3.13572 -0.00004 -0.00220 -0.00134 -0.00353 3.13218 D36 0.00202 0.00007 -0.00135 0.00356 0.00219 0.00421 D37 -3.13292 0.00012 0.02547 -0.00204 0.02340 -3.10952 D38 0.00333 0.00018 0.02571 0.00136 0.02704 0.03036 D39 -0.03581 0.00010 0.00902 0.00124 0.01029 -0.02552 D40 3.10044 0.00016 0.00926 0.00464 0.01393 3.11436 D41 3.03722 0.00045 0.00872 0.03327 0.04199 3.07921 D42 -0.10192 0.00043 0.01638 0.02919 0.04556 -0.05636 D43 -0.09891 0.00039 0.00847 0.02979 0.03827 -0.06064 D44 3.04513 0.00037 0.01614 0.02571 0.04184 3.08698 D45 -3.12502 -0.00007 0.00674 -0.00742 -0.00069 -3.12571 D46 0.01197 -0.00005 0.00825 -0.00656 0.00169 0.01366 D47 0.01422 -0.00005 -0.00062 -0.00350 -0.00411 0.01011 D48 -3.13197 -0.00003 0.00090 -0.00264 -0.00173 -3.13370 D49 3.12959 0.00005 -0.00790 0.00639 -0.00151 3.12808 D50 -0.03019 0.00013 -0.00758 0.01194 0.00436 -0.02583 D51 -0.00950 0.00003 -0.00006 0.00221 0.00215 -0.00735 D52 3.11390 0.00011 0.00026 0.00776 0.00802 3.12193 D53 -0.00862 0.00003 0.00157 0.00186 0.00342 -0.00519 D54 3.13641 0.00003 0.00036 0.00158 0.00194 3.13834 D55 3.13759 0.00001 0.00005 0.00099 0.00104 3.13862 D56 -0.00057 0.00000 -0.00116 0.00071 -0.00045 -0.00102 D57 -0.00173 0.00001 -0.00186 0.00108 -0.00078 -0.00251 D58 -3.13622 -0.00003 -0.00257 -0.00114 -0.00371 -3.13992 D59 3.13643 0.00002 -0.00065 0.00136 0.00071 3.13714 D60 0.00194 -0.00003 -0.00136 -0.00086 -0.00222 -0.00028 D61 0.00643 -0.00003 0.00118 -0.00236 -0.00118 0.00525 D62 -3.12934 -0.00006 0.00012 -0.00377 -0.00365 -3.13299 D63 3.14094 0.00001 0.00189 -0.00015 0.00174 -3.14051 D64 0.00517 -0.00001 0.00083 -0.00156 -0.00073 0.00444 D65 -0.00071 0.00001 -0.00022 0.00069 0.00047 -0.00024 D66 -3.12453 -0.00007 -0.00053 -0.00474 -0.00528 -3.12981 D67 3.13506 0.00004 0.00085 0.00209 0.00294 3.13800 D68 0.01124 -0.00005 0.00053 -0.00334 -0.00281 0.00843 Item Value Threshold Converged? Maximum Force 0.001168 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.278483 0.001800 NO RMS Displacement 0.063033 0.001200 NO Predicted change in Energy=-9.480635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282653 -0.079765 -0.129554 2 6 0 0.122736 0.078110 1.361053 3 6 0 0.594475 -0.911631 2.222406 4 6 0 0.441718 -0.774097 3.598988 5 6 0 -0.183259 0.352814 4.118759 6 6 0 -0.654661 1.346934 3.263350 7 6 0 -0.502765 1.210614 1.890756 8 1 0 -0.861939 1.995874 1.233191 9 1 0 -1.132023 2.230074 3.669125 10 1 0 -0.297572 0.463490 5.189879 11 1 0 0.818667 -1.542768 4.261854 12 1 0 1.096829 -1.785973 1.822464 13 7 0 -1.004487 -0.449802 -0.769550 14 6 0 -1.570052 0.172128 -1.755497 15 6 0 -2.828155 -0.143648 -2.365668 16 6 0 -3.282993 0.721892 -3.378260 17 6 0 -4.498705 0.490833 -4.000056 18 6 0 -5.266969 -0.606390 -3.622818 19 6 0 -4.822432 -1.479287 -2.624640 20 6 0 -3.613729 -1.254306 -1.997872 21 1 0 -3.282850 -1.949361 -1.234665 22 1 0 -5.425509 -2.333589 -2.345824 23 1 0 -6.217383 -0.790168 -4.108653 24 1 0 -4.846894 1.159854 -4.776060 25 1 0 -2.678194 1.573001 -3.669021 26 1 0 -1.017845 1.022058 -2.147784 27 1 0 -1.485526 -1.238876 -0.345136 28 1 0 0.622792 0.836789 -0.612516 29 1 0 0.997502 -0.871794 -0.360283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507451 0.000000 3 C 2.514150 1.394293 0.000000 4 C 3.795975 2.415856 1.391843 0.000000 5 C 4.295622 2.788196 2.408286 1.389492 0.000000 6 C 3.798134 2.415159 2.782987 2.411115 1.393636 7 C 2.522620 1.397999 2.412022 2.783736 2.408714 8 H 2.734126 2.159572 3.399010 3.869012 3.389212 9 H 4.665472 3.395963 3.865759 3.392142 2.150914 10 H 5.378491 3.871058 3.390074 2.146884 1.082874 11 H 4.659630 3.395027 2.146612 1.082745 2.148851 12 H 2.717426 2.153268 1.084799 2.146881 3.389101 13 N 1.484335 2.467548 3.423706 4.613111 5.021372 14 C 2.477833 3.547853 4.656547 5.797678 6.038438 15 C 3.831633 4.758717 5.775346 6.831300 7.020666 16 C 4.889844 5.871502 7.005042 8.049438 8.120953 17 C 6.178005 7.090102 8.162501 9.151683 9.195503 18 C 6.578642 7.372682 8.283499 9.207156 9.311080 19 C 5.852009 6.539566 7.291020 8.181817 8.387608 20 C 4.477940 5.197969 5.969686 6.928354 7.194729 21 H 4.174862 4.737764 5.297346 6.214327 6.600502 22 H 6.524927 7.095086 7.689662 8.496891 8.745786 23 H 7.654303 8.418355 9.300455 10.185854 10.266809 24 H 7.031282 7.970669 9.103740 10.092127 10.075645 25 H 4.901640 5.948240 7.182804 8.250253 8.268197 26 H 2.641696 3.808398 5.043539 6.195311 6.357199 27 H 2.125199 2.689245 3.320507 4.414340 4.914848 28 H 1.090421 2.172700 3.330850 4.512705 4.823787 29 H 1.091583 2.151867 2.614250 3.999283 4.791208 6 7 8 9 10 6 C 0.000000 7 C 1.387685 0.000000 8 H 2.141408 1.085371 0.000000 9 H 1.082804 2.144262 2.462025 0.000000 10 H 2.149303 3.388881 4.280431 2.475848 0.000000 11 H 3.393830 3.866446 4.951689 4.288456 2.476347 12 H 3.867684 3.397484 4.299579 4.950411 4.282981 13 N 4.428873 3.175835 3.164273 5.186505 6.070307 14 C 5.235164 3.938619 3.572077 5.818380 7.066991 15 C 6.215445 5.035733 4.625511 6.702995 7.991168 16 C 7.170062 5.977545 5.361904 7.521099 9.077033 17 C 8.262363 7.154528 6.548137 8.554288 10.104710 18 C 8.515173 7.509903 7.053857 8.849618 10.173652 19 C 7.747662 6.803227 6.530323 8.184740 9.236637 20 C 6.572898 5.556559 5.345633 7.100325 8.100092 21 H 6.164826 5.242382 5.245570 6.792709 7.483883 22 H 8.232258 7.398877 7.237387 8.685658 9.534475 23 H 9.479320 8.523666 8.060900 9.771212 11.094076 24 H 9.068734 7.957416 7.258781 9.287992 10.977304 25 H 7.225203 5.981215 5.244930 7.527999 9.240048 26 H 5.433030 4.075618 3.521877 5.942118 7.394058 27 H 4.516406 3.459050 3.652887 5.317224 5.911487 28 H 4.112721 2.770017 2.637146 4.832501 5.886783 29 H 4.558850 3.413854 3.770968 5.512947 5.853589 11 12 13 14 15 11 H 0.000000 12 H 2.467214 0.000000 13 N 5.462004 3.594359 0.000000 14 C 6.697415 4.873215 1.295667 0.000000 15 C 7.692912 5.970191 2.442763 1.433473 0.000000 16 C 8.962346 7.247052 3.656477 2.422760 1.407615 17 C 10.033401 8.390207 4.850827 3.703595 2.421678 18 C 10.003991 8.458159 5.131707 4.214282 2.782512 19 C 8.902238 7.410023 4.367827 3.749741 2.414154 20 C 7.675514 6.088266 2.994018 2.504011 1.409242 21 H 6.870189 5.343625 2.766939 2.775906 2.178649 22 H 9.125598 7.759858 5.057542 4.635908 3.397422 23 H 10.960739 9.469291 6.199979 5.297267 3.865598 24 H 11.003938 9.356616 5.779897 4.564767 3.403589 25 H 9.210583 7.462567 3.911517 2.617632 2.160579 26 H 7.143848 5.302806 2.016452 1.086831 2.164155 27 H 5.160040 3.415606 1.016939 1.996797 2.661715 28 H 5.427720 3.610086 2.080387 2.560614 3.992973 29 H 4.674007 2.368538 2.086512 3.103019 4.380344 16 17 18 19 20 16 C 0.000000 17 C 1.384909 0.000000 18 C 2.400063 1.391559 0.000000 19 C 2.789804 2.424446 1.398543 0.000000 20 C 2.433150 2.799542 2.406959 1.380007 0.000000 21 H 3.424995 3.883327 3.382835 2.126808 1.084004 22 H 3.871984 3.401883 2.153849 1.082253 2.137397 23 H 3.380894 2.146302 1.083095 2.150131 3.383761 24 H 2.142765 1.082131 2.150825 3.405036 3.881649 25 H 1.083840 2.143579 3.384322 3.873622 3.414913 26 H 2.595201 3.978630 4.783579 4.578100 3.455853 27 H 4.034271 5.042775 5.044061 4.048318 2.694628 28 H 4.787243 6.150190 6.770079 6.250065 4.923413 29 H 5.474546 6.731492 7.068110 6.274392 4.908305 21 22 23 24 25 21 H 0.000000 22 H 2.444031 0.000000 23 H 4.267905 2.473212 0.000000 24 H 4.965373 4.294762 2.475128 0.000000 25 H 4.324202 4.955807 4.278282 2.469714 0.000000 26 H 3.846214 5.543201 5.845029 4.646336 2.318288 27 H 2.127540 4.552429 6.062662 6.056880 4.514125 28 H 4.837741 7.045395 7.852258 6.881637 4.558589 29 H 4.499679 6.879991 8.130898 7.601555 5.516839 26 27 28 29 26 H 0.000000 27 H 2.929179 0.000000 28 H 2.254564 2.970670 0.000000 29 H 3.292940 2.510061 1.767282 0.000000 Stoichiometry C14H14N(1+) Framework group C1[X(C14H14N)] Deg. of freedom 81 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 -1.300033 -1.318309 -0.889764 2 6 0 -2.434293 -0.524874 -0.292835 3 6 0 -3.350182 0.117876 -1.124744 4 6 0 -4.394274 0.858389 -0.578174 5 6 0 -4.525888 0.959008 0.801406 6 6 0 -3.615303 0.316794 1.638435 7 6 0 -2.574043 -0.421717 1.094332 8 1 0 -1.877144 -0.928610 1.754196 9 1 0 -3.724309 0.386421 2.713486 10 1 0 -5.341125 1.530200 1.227720 11 1 0 -5.106691 1.347262 -1.230708 12 1 0 -3.260814 0.029694 -2.202253 13 7 0 -0.016240 -0.581173 -0.781341 14 6 0 1.076939 -1.031624 -0.251426 15 6 0 2.316505 -0.327266 -0.102427 16 6 0 3.353462 -0.994254 0.576710 17 6 0 4.573171 -0.369048 0.775205 18 6 0 4.771274 0.921501 0.293880 19 6 0 3.752436 1.591907 -0.390552 20 6 0 2.533052 0.977201 -0.589699 21 1 0 1.760856 1.510397 -1.132360 22 1 0 3.921662 2.592382 -0.766961 23 1 0 5.724777 1.412059 0.446460 24 1 0 5.367294 -0.883447 1.300343 25 1 0 3.193185 -2.000375 0.946497 26 1 0 1.029827 -2.053760 0.114936 27 1 0 -0.039831 0.377346 -1.120234 28 1 0 -1.155201 -2.278288 -0.393294 29 1 0 -1.475742 -1.506577 -1.950535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6569785 0.2254306 0.2228760 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 850.7225621182 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.03D-06 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269292/Gau-37706.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995907 -0.090373 0.001361 -0.000004 Ang= -10.37 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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. SCF Done: E(RB3LYP) = -596.613210267 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0044 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 0.000497744 -0.000240908 -0.000037153 2 6 -0.000479734 0.000457412 0.000035384 3 6 -0.000003446 -0.000334072 0.000473409 4 6 0.000267394 -0.000269020 -0.000465579 5 6 -0.000312963 0.000616214 -0.000145092 6 6 0.000164734 -0.000397772 0.000747151 7 6 0.000085537 -0.000013199 -0.000663831 8 1 0.000139553 -0.000193474 -0.000025157 9 1 0.000009247 0.000009373 -0.000067480 10 1 -0.000011292 -0.000041864 0.000003960 11 1 -0.000032167 0.000012827 0.000009000 12 1 0.000028267 0.000028293 0.000011578 13 7 -0.000694362 -0.000224993 -0.000259132 14 6 0.000412023 -0.000341946 0.000044452 15 6 0.000089840 0.000118253 0.000042667 16 6 0.000049116 -0.000126995 -0.000146186 17 6 0.000033479 -0.000013043 -0.000042284 18 6 0.000010381 0.000047963 -0.000041341 19 6 0.000068363 -0.000053959 0.000048759 20 6 -0.000025395 -0.000040725 -0.000080251 21 1 -0.000141865 0.000119267 0.000163435 22 1 -0.000013931 0.000021529 0.000005772 23 1 0.000010066 -0.000020591 -0.000011395 24 1 0.000000657 -0.000005124 0.000001427 25 1 -0.000061302 0.000043286 0.000077446 26 1 -0.000402193 -0.000025742 0.000349279 27 1 0.000443718 0.000710008 -0.000048593 28 1 -0.000105956 0.000082564 0.000142411 29 1 -0.000025513 0.000076439 -0.000122651 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747151 RMS 0.000246860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000781452 RMS 0.000146580 Search for a local minimum. Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -1.23D-04 DEPred=-9.48D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 3.1555D+00 7.9136D-01 Trust test= 1.30D+00 RLast= 2.64D-01 DXMaxT set to 1.88D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00119 0.00473 0.01042 0.01530 0.01620 Eigenvalues --- 0.01898 0.02002 0.02105 0.02136 0.02145 Eigenvalues --- 0.02148 0.02185 0.02191 0.02199 0.02203 Eigenvalues --- 0.02210 0.02213 0.02223 0.02228 0.02243 Eigenvalues --- 0.02246 0.02261 0.02327 0.02986 0.05099 Eigenvalues --- 0.06393 0.09756 0.13178 0.15890 0.15995 Eigenvalues --- 0.15997 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16048 0.16287 Eigenvalues --- 0.21845 0.21979 0.22000 0.22005 0.22015 Eigenvalues --- 0.22093 0.22157 0.23451 0.23521 0.24368 Eigenvalues --- 0.24990 0.30940 0.34091 0.34324 0.34409 Eigenvalues --- 0.34471 0.34952 0.35279 0.35454 0.35522 Eigenvalues --- 0.35567 0.35582 0.35606 0.35686 0.35703 Eigenvalues --- 0.35729 0.40671 0.40974 0.42162 0.42450 Eigenvalues --- 0.42537 0.45006 0.45343 0.45626 0.46657 Eigenvalues --- 0.46994 0.47171 0.47410 0.48782 0.49507 Eigenvalues --- 0.67841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-7.34612787D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.36950 -1.99558 0.62609 Iteration 1 RMS(Cart)= 0.05233465 RMS(Int)= 0.00063353 Iteration 2 RMS(Cart)= 0.00109249 RMS(Int)= 0.00001442 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00001441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84867 -0.00008 0.00127 -0.00200 -0.00073 2.84794 R2 2.80499 0.00010 0.00252 -0.00071 0.00181 2.80680 R3 2.06060 -0.00003 -0.00124 0.00073 -0.00050 2.06010 R4 2.06279 -0.00005 -0.00109 0.00076 -0.00032 2.06247 R5 2.63483 0.00032 0.00216 -0.00024 0.00192 2.63675 R6 2.64184 -0.00046 -0.00266 0.00019 -0.00247 2.63936 R7 2.63020 -0.00034 -0.00123 -0.00022 -0.00146 2.62874 R8 2.04997 -0.00001 0.00031 -0.00019 0.00013 2.05010 R9 2.62576 0.00035 0.00126 0.00019 0.00146 2.62722 R10 2.04609 -0.00001 -0.00010 0.00006 -0.00004 2.04606 R11 2.63359 -0.00042 -0.00149 -0.00015 -0.00164 2.63195 R12 2.04633 0.00000 -0.00010 0.00010 -0.00000 2.04633 R13 2.62234 0.00040 0.00165 0.00013 0.00178 2.62413 R14 2.04620 -0.00002 -0.00013 0.00002 -0.00011 2.04609 R15 2.05105 -0.00017 -0.00048 -0.00008 -0.00057 2.05049 R16 2.44846 -0.00046 -0.00068 -0.00025 -0.00093 2.44753 R17 1.92174 -0.00078 -0.00295 0.00043 -0.00252 1.91921 R18 2.70887 -0.00004 -0.00083 0.00060 -0.00023 2.70864 R19 2.05381 -0.00035 -0.00167 0.00030 -0.00137 2.05244 R20 2.66001 0.00002 0.00007 0.00007 0.00013 2.66013 R21 2.66308 0.00004 -0.00006 0.00029 0.00023 2.66331 R22 2.61710 -0.00003 0.00016 -0.00020 -0.00005 2.61705 R23 2.04816 -0.00002 -0.00016 0.00007 -0.00009 2.04807 R24 2.62966 -0.00003 -0.00034 0.00015 -0.00019 2.62948 R25 2.04493 -0.00000 -0.00002 0.00000 -0.00002 2.04491 R26 2.64286 0.00004 0.00042 -0.00016 0.00026 2.64312 R27 2.04675 -0.00000 -0.00001 0.00002 0.00000 2.04676 R28 2.60784 -0.00005 -0.00031 0.00004 -0.00027 2.60757 R29 2.04516 -0.00001 -0.00004 0.00001 -0.00003 2.04513 R30 2.04847 -0.00000 0.00016 -0.00017 -0.00001 2.04846 A1 1.93956 -0.00041 -0.00062 -0.00336 -0.00398 1.93558 A2 1.96387 0.00002 -0.00399 0.00218 -0.00180 1.96206 A3 1.93314 0.00019 0.00214 0.00020 0.00235 1.93549 A4 1.86405 0.00018 0.00179 -0.00119 0.00059 1.86464 A5 1.87115 0.00004 -0.00280 0.00303 0.00023 1.87138 A6 1.88808 -0.00002 0.00357 -0.00079 0.00278 1.89086 A7 2.09513 0.00008 -0.00399 0.00289 -0.00107 2.09405 A8 2.10246 -0.00021 0.00484 -0.00430 0.00057 2.10304 A9 2.08558 0.00012 -0.00095 0.00142 0.00047 2.08606 A10 2.09870 -0.00008 0.00065 -0.00078 -0.00014 2.09856 A11 2.09561 0.00004 0.00053 -0.00017 0.00037 2.09598 A12 2.08875 0.00004 -0.00121 0.00091 -0.00029 2.08847 A13 2.09379 0.00000 -0.00008 -0.00006 -0.00014 2.09365 A14 2.09109 0.00002 -0.00054 0.00073 0.00019 2.09128 A15 2.09826 -0.00003 0.00059 -0.00063 -0.00004 2.09822 A16 2.09562 0.00001 -0.00058 0.00043 -0.00015 2.09548 A17 2.09484 -0.00004 0.00082 -0.00098 -0.00016 2.09468 A18 2.09269 0.00003 -0.00026 0.00056 0.00030 2.09299 A19 2.09442 0.00002 0.00037 0.00010 0.00047 2.09489 A20 2.09543 0.00005 0.00036 0.00026 0.00061 2.09605 A21 2.09330 -0.00008 -0.00073 -0.00036 -0.00109 2.09221 A22 2.09825 -0.00008 0.00059 -0.00111 -0.00053 2.09772 A23 2.09972 -0.00013 0.00151 -0.00184 -0.00033 2.09939 A24 2.08513 0.00021 -0.00218 0.00301 0.00083 2.08596 A25 2.19808 0.00034 -0.00040 0.00155 0.00123 2.19932 A26 2.00830 -0.00038 0.00028 -0.00261 -0.00225 2.00604 A27 2.07551 0.00005 -0.00020 0.00122 0.00110 2.07661 A28 2.21589 0.00015 0.00177 0.00007 0.00184 2.21773 A29 2.01336 -0.00002 0.00101 -0.00100 0.00001 2.01337 A30 2.05393 -0.00013 -0.00277 0.00092 -0.00185 2.05208 A31 2.04243 -0.00002 -0.00104 0.00037 -0.00065 2.04178 A32 2.15528 0.00006 0.00114 -0.00007 0.00109 2.15637 A33 2.08546 -0.00004 -0.00014 -0.00029 -0.00042 2.08503 A34 2.09907 0.00004 0.00027 0.00019 0.00044 2.09951 A35 2.08925 -0.00002 -0.00013 -0.00006 -0.00018 2.08907 A36 2.09487 -0.00002 -0.00014 -0.00013 -0.00026 2.09461 A37 2.08803 -0.00002 -0.00022 0.00003 -0.00019 2.08784 A38 2.09586 0.00001 0.00010 -0.00002 0.00009 2.09595 A39 2.09929 0.00001 0.00012 -0.00002 0.00011 2.09940 A40 2.10613 0.00000 0.00003 -0.00003 -0.00001 2.10612 A41 2.09053 0.00001 0.00003 0.00012 0.00015 2.09068 A42 2.08652 -0.00001 -0.00004 -0.00009 -0.00014 2.08638 A43 2.09533 0.00001 0.00009 -0.00000 0.00009 2.09542 A44 2.09375 -0.00001 -0.00012 -0.00005 -0.00017 2.09357 A45 2.09411 0.00001 0.00003 0.00006 0.00008 2.09419 A46 2.09232 0.00001 0.00002 0.00013 0.00013 2.09245 A47 2.11641 0.00003 0.00077 -0.00010 0.00065 2.11705 A48 2.07440 -0.00004 -0.00069 -0.00001 -0.00072 2.07368 D1 1.82406 -0.00006 -0.04823 0.00017 -0.04806 1.77601 D2 -1.31245 -0.00006 -0.04199 -0.00185 -0.04385 -1.35630 D3 -2.36965 -0.00010 -0.04908 -0.00221 -0.05129 -2.42094 D4 0.77702 -0.00010 -0.04284 -0.00424 -0.04708 0.72994 D5 -0.25389 0.00003 -0.04572 -0.00157 -0.04729 -0.30118 D6 2.89278 0.00002 -0.03948 -0.00360 -0.04308 2.84969 D7 2.19979 0.00007 0.01551 0.00438 0.01991 2.21969 D8 -0.88616 0.00001 0.01719 0.00100 0.01817 -0.86799 D9 0.05184 0.00018 0.01961 0.00453 0.02417 0.07601 D10 -3.03410 0.00012 0.02129 0.00115 0.02243 -3.01167 D11 -1.96866 0.00009 0.01598 0.00456 0.02056 -1.94810 D12 1.22859 0.00003 0.01766 0.00118 0.01882 1.24741 D13 -3.13468 -0.00000 0.01314 -0.00810 0.00504 -3.12964 D14 0.02381 0.00002 0.01415 -0.00542 0.00872 0.03253 D15 0.00188 0.00000 0.00698 -0.00611 0.00087 0.00276 D16 -3.12281 0.00002 0.00799 -0.00343 0.00455 -3.11825 D17 3.13465 -0.00001 -0.00931 0.00395 -0.00537 3.12928 D18 -0.02068 -0.00001 -0.01639 0.00935 -0.00705 -0.02773 D19 -0.00189 -0.00001 -0.00311 0.00193 -0.00118 -0.00307 D20 3.12597 -0.00002 -0.01019 0.00733 -0.00286 3.12311 D21 0.00030 0.00002 -0.00546 0.00632 0.00086 0.00116 D22 -3.13198 -0.00001 -0.00187 0.00182 -0.00004 -3.13202 D23 3.12506 -0.00000 -0.00644 0.00365 -0.00280 3.12226 D24 -0.00722 -0.00003 -0.00285 -0.00085 -0.00370 -0.01092 D25 -0.00249 -0.00002 0.00002 -0.00232 -0.00230 -0.00479 D26 -3.13549 -0.00002 0.00252 -0.00431 -0.00179 -3.13728 D27 3.12975 0.00000 -0.00359 0.00220 -0.00139 3.12836 D28 -0.00325 0.00000 -0.00109 0.00021 -0.00088 -0.00413 D29 0.00249 0.00001 0.00385 -0.00185 0.00200 0.00448 D30 -3.12997 0.00001 0.00422 -0.00205 0.00217 -3.12780 D31 3.13549 0.00001 0.00135 0.00013 0.00149 3.13698 D32 0.00304 0.00002 0.00172 -0.00006 0.00166 0.00469 D33 -0.00028 0.00000 -0.00229 0.00204 -0.00025 -0.00053 D34 -3.12826 0.00001 0.00471 -0.00328 0.00142 -3.12683 D35 3.13218 0.00000 -0.00265 0.00224 -0.00041 3.13177 D36 0.00421 0.00001 0.00435 -0.00308 0.00126 0.00547 D37 -3.10952 -0.00014 0.00677 -0.00693 -0.00014 -3.10966 D38 0.03036 -0.00013 0.01151 -0.01038 0.00117 0.03153 D39 -0.02552 -0.00010 0.00514 -0.00354 0.00157 -0.02395 D40 3.11436 -0.00009 0.00988 -0.00698 0.00287 3.11724 D41 3.07921 0.00030 0.04885 0.00086 0.04971 3.12892 D42 -0.05636 0.00024 0.04615 0.00001 0.04615 -0.01021 D43 -0.06064 0.00029 0.04400 0.00437 0.04837 -0.01227 D44 3.08698 0.00022 0.04129 0.00352 0.04481 3.13179 D45 -3.12571 -0.00012 -0.00763 -0.00370 -0.01132 -3.13703 D46 0.01366 -0.00011 -0.00588 -0.00302 -0.00889 0.00477 D47 0.01011 -0.00006 -0.00502 -0.00289 -0.00791 0.00220 D48 -3.13370 -0.00005 -0.00327 -0.00221 -0.00548 -3.13918 D49 3.12808 0.00010 0.00576 0.00294 0.00871 3.13679 D50 -0.02583 0.00018 0.01349 0.00480 0.01831 -0.00753 D51 -0.00735 0.00004 0.00300 0.00207 0.00507 -0.00228 D52 3.12193 0.00012 0.01073 0.00393 0.01467 3.13659 D53 -0.00519 0.00003 0.00314 0.00165 0.00479 -0.00040 D54 3.13834 0.00002 0.00230 0.00073 0.00303 3.14137 D55 3.13862 0.00002 0.00137 0.00097 0.00235 3.14097 D56 -0.00102 0.00001 0.00054 0.00005 0.00059 -0.00043 D57 -0.00251 0.00002 0.00077 0.00041 0.00118 -0.00132 D58 -3.13992 -0.00000 -0.00253 0.00045 -0.00207 3.14119 D59 3.13714 0.00003 0.00161 0.00133 0.00295 3.14008 D60 -0.00028 0.00000 -0.00169 0.00137 -0.00031 -0.00059 D61 0.00525 -0.00004 -0.00279 -0.00123 -0.00402 0.00124 D62 -3.13299 -0.00005 -0.00512 -0.00108 -0.00620 -3.13918 D63 -3.14051 -0.00002 0.00050 -0.00127 -0.00076 -3.14127 D64 0.00444 -0.00003 -0.00182 -0.00112 -0.00294 0.00149 D65 -0.00024 0.00001 0.00086 -0.00003 0.00082 0.00058 D66 -3.12981 -0.00007 -0.00670 -0.00185 -0.00855 -3.13836 D67 3.13800 0.00002 0.00318 -0.00018 0.00300 3.14100 D68 0.00843 -0.00006 -0.00437 -0.00200 -0.00637 0.00206 Item Value Threshold Converged? Maximum Force 0.000781 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.163102 0.001800 NO RMS Displacement 0.052491 0.001200 NO Predicted change in Energy=-3.191784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.282549 -0.029581 -0.133157 2 6 0 0.126104 0.099349 1.360209 3 6 0 0.571517 -0.923049 2.198778 4 6 0 0.416930 -0.815973 3.577079 5 6 0 -0.184563 0.312491 4.122617 6 6 0 -0.627224 1.338190 3.290871 7 6 0 -0.473078 1.232516 1.914878 8 1 0 -0.808430 2.042600 1.275594 9 1 0 -1.084166 2.222950 3.716008 10 1 0 -0.301776 0.398643 5.195674 11 1 0 0.773048 -1.609349 4.222083 12 1 0 1.057759 -1.797487 1.779420 13 7 0 -1.002920 -0.415697 -0.769222 14 6 0 -1.579807 0.197221 -1.753606 15 6 0 -2.835671 -0.133433 -2.360206 16 6 0 -3.272826 0.691196 -3.413986 17 6 0 -4.478965 0.437379 -4.045422 18 6 0 -5.258157 -0.639104 -3.632867 19 6 0 -4.834744 -1.467622 -2.588557 20 6 0 -3.634218 -1.221514 -1.954367 21 1 0 -3.324259 -1.878218 -1.149558 22 1 0 -5.448960 -2.303025 -2.278597 23 1 0 -6.202091 -0.839802 -4.124605 24 1 0 -4.811923 1.073544 -4.855001 25 1 0 -2.660647 1.527614 -3.730609 26 1 0 -1.039694 1.052164 -2.149811 27 1 0 -1.470194 -1.210103 -0.342577 28 1 0 0.598207 0.903516 -0.600201 29 1 0 1.011627 -0.802406 -0.382894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507064 0.000000 3 C 2.513903 1.395309 0.000000 4 C 3.795040 2.415969 1.391070 0.000000 5 C 4.294976 2.787982 2.408189 1.390265 0.000000 6 C 3.797691 2.414475 2.782598 2.410932 1.392770 7 C 2.521569 1.396690 2.412102 2.784122 2.409107 8 H 2.732901 2.157948 3.398764 3.869080 3.389399 9 H 4.664534 3.394734 3.865305 3.392291 2.150458 10 H 5.377848 3.870846 3.389822 2.147482 1.082872 11 H 4.658796 3.395366 2.146017 1.082726 2.149507 12 H 2.717424 2.154462 1.084866 2.146069 3.389092 13 N 1.485294 2.464639 3.397835 4.589829 5.012989 14 C 2.479045 3.551838 4.637299 5.781844 6.040694 15 C 3.833253 4.761070 5.746021 6.804163 7.018135 16 C 4.891222 5.890327 6.991987 8.047413 8.153599 17 C 6.180282 7.109274 8.145439 9.145666 9.228995 18 C 6.581710 7.380134 8.250685 9.177212 9.316352 19 C 5.855223 6.531321 7.241740 8.125256 8.356604 20 C 4.480912 5.183735 5.918268 6.868272 7.154231 21 H 4.178468 4.702627 5.225014 6.120944 6.515575 22 H 6.528526 7.077686 7.628720 8.420744 8.690819 23 H 7.657590 8.426817 9.266816 10.155193 10.274001 24 H 7.033231 7.997625 9.095252 10.100057 10.128637 25 H 4.901931 5.976818 7.184029 8.268385 8.323502 26 H 2.642990 3.819317 5.040605 6.197497 6.373517 27 H 2.123581 2.676249 3.272532 4.368098 4.889692 28 H 1.090156 2.170893 3.342355 4.520971 4.823593 29 H 1.091413 2.153073 2.621694 4.004402 4.793067 6 7 8 9 10 6 C 0.000000 7 C 1.388628 0.000000 8 H 2.142515 1.085072 0.000000 9 H 1.082745 2.144401 2.462555 0.000000 10 H 2.148706 3.389441 4.280925 2.475811 0.000000 11 H 3.393509 3.866811 4.951727 4.288574 2.476925 12 H 3.867315 3.397459 4.299159 4.949963 4.282769 13 N 4.438652 3.194015 3.203487 5.204455 6.060919 14 C 5.258895 3.969188 3.629944 5.853709 7.068693 15 C 6.243204 5.071883 4.697219 6.748384 7.987180 16 C 7.236915 6.043874 5.467331 7.614022 9.112572 17 C 8.334781 7.225271 6.660539 8.657524 10.141413 18 C 8.561155 7.561574 7.147349 8.922977 10.177709 19 C 7.755223 6.826111 6.592763 8.211863 9.199184 20 C 6.565563 5.566517 5.391861 7.107759 8.053145 21 H 6.110375 5.215041 5.252006 6.746208 7.387926 22 H 8.217455 7.405719 7.283629 8.687414 9.468750 23 H 9.529538 8.578545 8.158552 9.851336 11.100228 24 H 9.161713 8.042518 7.385880 9.416979 11.036891 25 H 7.312447 6.061688 5.362648 7.643357 9.301472 26 H 5.463787 4.107953 3.573213 5.981685 7.411327 27 H 4.517338 3.472279 3.692761 5.329820 5.884342 28 H 4.102569 2.753455 2.606674 4.816736 5.887022 29 H 4.556812 3.409547 3.762612 5.508731 5.855592 11 12 13 14 15 11 H 0.000000 12 H 2.466386 0.000000 13 N 5.430654 3.556870 0.000000 14 C 6.671468 4.839203 1.295175 0.000000 15 C 7.650341 5.921519 2.443333 1.433350 0.000000 16 C 8.942660 7.205483 3.656838 2.422228 1.407682 17 C 10.006217 8.341386 4.852227 3.703406 2.422023 18 C 9.950731 8.397946 5.133946 4.214418 2.782769 19 C 8.823391 7.342317 4.370285 3.750128 2.414228 20 C 7.597561 6.023915 2.996270 2.504739 1.409363 21 H 6.761268 5.271386 2.769880 2.777667 2.179143 22 H 9.025155 7.685081 5.060384 4.636506 3.397509 23 H 10.904677 9.406386 6.202406 5.297411 3.865856 24 H 10.990144 9.311902 5.780997 4.564336 3.403875 25 H 9.212824 7.432581 3.910797 2.616621 2.160489 26 H 7.139379 5.287597 2.015439 1.086106 2.162276 27 H 5.101730 3.352378 1.015604 1.995891 2.663564 28 H 5.440541 3.628940 2.081466 2.563774 3.995547 29 H 4.681228 2.380739 2.087390 3.097360 4.377099 16 17 18 19 20 16 C 0.000000 17 C 1.384884 0.000000 18 C 2.399821 1.391459 0.000000 19 C 2.789519 2.424472 1.398680 0.000000 20 C 2.433013 2.799650 2.407019 1.379866 0.000000 21 H 3.425225 3.883473 3.382630 2.126234 1.083998 22 H 3.871695 3.401819 2.153853 1.082235 2.137307 23 H 3.380758 2.146305 1.083097 2.150173 3.383728 24 H 2.142786 1.082120 2.150790 3.405116 3.881747 25 H 1.083794 2.143362 3.383973 3.873296 3.414760 26 H 2.591392 3.974907 4.780718 4.576486 3.455338 27 H 4.037075 5.047570 5.049823 4.053509 2.698332 28 H 4.790340 6.153414 6.773015 6.252424 4.925742 29 H 5.456639 6.715488 7.063936 6.283910 4.922302 21 22 23 24 25 21 H 0.000000 22 H 2.443265 0.000000 23 H 4.267451 2.473049 0.000000 24 H 4.965516 4.294751 2.475265 0.000000 25 H 4.324569 4.955484 4.278050 2.469499 0.000000 26 H 3.847971 5.542156 5.842062 4.642006 2.313539 27 H 2.129590 4.557766 6.068914 6.061696 4.515644 28 H 4.839997 7.047492 7.855230 6.884892 4.561697 29 H 4.532665 6.898169 8.126472 7.578434 5.488332 26 27 28 29 26 H 0.000000 27 H 2.927333 0.000000 28 H 2.259670 2.968507 0.000000 29 H 3.281668 2.515409 1.768702 0.000000 Stoichiometry C14H14N(1+) Framework group C1[X(C14H14N)] Deg. of freedom 81 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 -1.296979 -1.325894 -0.883985 2 6 0 -2.435630 -0.534127 -0.294222 3 6 0 -3.315084 0.152409 -1.132146 4 6 0 -4.359445 0.896474 -0.592929 5 6 0 -4.528181 0.958494 0.785664 6 6 0 -3.656079 0.271783 1.626898 7 6 0 -2.613435 -0.471581 1.089692 8 1 0 -1.947230 -1.014502 1.752103 9 1 0 -3.794658 0.309327 2.700081 10 1 0 -5.343219 1.534160 1.206300 11 1 0 -5.043225 1.419332 -1.249708 12 1 0 -3.198636 0.092628 -2.209087 13 7 0 -0.017365 -0.580788 -0.767786 14 6 0 1.081111 -1.030169 -0.249246 15 6 0 2.316359 -0.320123 -0.092758 16 6 0 3.378816 -1.013438 0.517217 17 6 0 4.601269 -0.391087 0.707457 18 6 0 4.775000 0.925348 0.291555 19 6 0 3.728391 1.625144 -0.317708 20 6 0 2.507364 1.012140 -0.510965 21 1 0 1.711241 1.572278 -0.987920 22 1 0 3.877013 2.647934 -0.638714 23 1 0 5.729840 1.414761 0.439379 24 1 0 5.415699 -0.927100 1.176902 25 1 0 3.236747 -2.038806 0.838224 26 1 0 1.044278 -2.057978 0.099865 27 1 0 -0.050773 0.380860 -1.092700 28 1 0 -1.151969 -2.282639 -0.381940 29 1 0 -1.464406 -1.516981 -1.945416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6588097 0.2258067 0.2221831 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 850.6545322249 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.01D-06 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269292/Gau-37706.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999928 -0.011977 0.000858 -0.000512 Ang= -1.38 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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. SCF Done: E(RB3LYP) = -596.613270746 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0044 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 -0.000075528 0.000130813 0.000073468 2 6 0.000178470 -0.000535769 0.000088659 3 6 0.000128645 0.000065596 0.000086881 4 6 -0.000099270 -0.000109968 -0.000082196 5 6 -0.000050615 0.000147936 -0.000080902 6 6 0.000016610 -0.000047740 0.000093830 7 6 -0.000064660 0.000290867 0.000095336 8 1 -0.000012868 -0.000071933 -0.000080434 9 1 -0.000016913 0.000017547 0.000008511 10 1 0.000047579 -0.000014452 0.000006000 11 1 -0.000001388 0.000029824 0.000044491 12 1 -0.000053519 0.000010700 -0.000044581 13 7 -0.000042936 0.000299831 -0.000308844 14 6 0.000053383 -0.000170140 -0.000051424 15 6 -0.000112429 0.000028646 0.000021635 16 6 0.000033226 -0.000053091 -0.000045720 17 6 0.000016202 -0.000003600 0.000002373 18 6 -0.000013936 -0.000025757 0.000022693 19 6 -0.000023264 0.000016957 -0.000069346 20 6 0.000087812 -0.000053245 0.000008939 21 1 -0.000000554 0.000075367 0.000073359 22 1 -0.000008732 0.000007981 0.000012317 23 1 0.000012258 -0.000015731 -0.000019233 24 1 -0.000001061 0.000005178 0.000003419 25 1 -0.000006185 0.000033936 0.000021428 26 1 0.000044276 0.000172564 0.000010504 27 1 -0.000100138 -0.000253851 0.000250335 28 1 0.000038993 0.000012992 -0.000011773 29 1 0.000026543 0.000008542 -0.000129728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000535769 RMS 0.000109165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000349564 RMS 0.000069137 Search for a local minimum. Step number 9 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -6.05D-05 DEPred=-3.19D-05 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 3.1555D+00 4.8620D-01 Trust test= 1.89D+00 RLast= 1.62D-01 DXMaxT set to 1.88D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00319 0.01005 0.01524 0.01611 Eigenvalues --- 0.01875 0.01976 0.02105 0.02136 0.02144 Eigenvalues --- 0.02148 0.02185 0.02194 0.02199 0.02203 Eigenvalues --- 0.02210 0.02213 0.02221 0.02231 0.02243 Eigenvalues --- 0.02260 0.02262 0.02329 0.02875 0.05141 Eigenvalues --- 0.06429 0.09739 0.13128 0.15832 0.15992 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16045 0.16183 Eigenvalues --- 0.21540 0.21971 0.22001 0.22004 0.22015 Eigenvalues --- 0.22089 0.22277 0.23470 0.23486 0.24726 Eigenvalues --- 0.25167 0.30952 0.34106 0.34326 0.34414 Eigenvalues --- 0.34532 0.34944 0.35279 0.35456 0.35522 Eigenvalues --- 0.35569 0.35583 0.35606 0.35686 0.35704 Eigenvalues --- 0.35729 0.40675 0.40981 0.42161 0.42447 Eigenvalues --- 0.42560 0.45040 0.45570 0.45628 0.46741 Eigenvalues --- 0.46904 0.47180 0.47400 0.48782 0.50230 Eigenvalues --- 0.67821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-1.35624488D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32578 -0.19507 -0.27968 0.14897 Iteration 1 RMS(Cart)= 0.02321714 RMS(Int)= 0.00014171 Iteration 2 RMS(Cart)= 0.00024338 RMS(Int)= 0.00000381 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84794 0.00011 0.00011 0.00013 0.00024 2.84818 R2 2.80680 0.00007 0.00048 0.00012 0.00060 2.80740 R3 2.06010 0.00003 -0.00017 0.00015 -0.00002 2.06008 R4 2.06247 0.00004 -0.00019 0.00028 0.00008 2.06255 R5 2.63675 -0.00006 0.00084 -0.00054 0.00030 2.63705 R6 2.63936 0.00022 -0.00108 0.00104 -0.00004 2.63932 R7 2.62874 0.00000 -0.00071 0.00037 -0.00034 2.62840 R8 2.05010 -0.00002 0.00003 -0.00005 -0.00002 2.05008 R9 2.62722 0.00009 0.00074 -0.00022 0.00052 2.62774 R10 2.04606 0.00000 -0.00003 0.00003 0.00001 2.04606 R11 2.63195 -0.00009 -0.00089 0.00028 -0.00061 2.63135 R12 2.04633 -0.00000 -0.00002 0.00001 -0.00000 2.04633 R13 2.62413 0.00000 0.00089 -0.00047 0.00043 2.62456 R14 2.04609 0.00002 -0.00005 0.00010 0.00005 2.04614 R15 2.05049 -0.00000 -0.00034 0.00023 -0.00010 2.05039 R16 2.44753 -0.00002 -0.00045 0.00021 -0.00024 2.44729 R17 1.91921 0.00035 -0.00131 0.00170 0.00038 1.91960 R18 2.70864 -0.00000 -0.00020 0.00012 -0.00008 2.70856 R19 2.05244 0.00015 -0.00069 0.00090 0.00021 2.05265 R20 2.66013 -0.00002 0.00006 -0.00009 -0.00003 2.66010 R21 2.66331 -0.00005 0.00008 -0.00016 -0.00008 2.66323 R22 2.61705 0.00000 -0.00002 0.00001 -0.00001 2.61704 R23 2.04807 0.00002 -0.00005 0.00009 0.00003 2.04811 R24 2.62948 0.00002 -0.00008 0.00010 0.00002 2.62950 R25 2.04491 0.00000 -0.00001 0.00001 -0.00000 2.04491 R26 2.64312 -0.00002 0.00013 -0.00012 0.00001 2.64313 R27 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R28 2.60757 0.00004 -0.00011 0.00014 0.00003 2.60760 R29 2.04513 0.00000 -0.00002 0.00002 0.00000 2.04513 R30 2.04846 0.00001 0.00001 0.00002 0.00003 2.04849 A1 1.93558 0.00007 -0.00114 0.00096 -0.00018 1.93540 A2 1.96206 -0.00000 -0.00104 0.00074 -0.00030 1.96176 A3 1.93549 0.00004 0.00100 -0.00021 0.00078 1.93627 A4 1.86464 0.00001 0.00071 -0.00022 0.00049 1.86513 A5 1.87138 -0.00009 -0.00043 -0.00029 -0.00072 1.87065 A6 1.89086 -0.00004 0.00095 -0.00105 -0.00010 1.89076 A7 2.09405 0.00029 -0.00072 0.00140 0.00069 2.09474 A8 2.10304 -0.00031 0.00054 -0.00141 -0.00086 2.10217 A9 2.08606 0.00002 0.00015 0.00002 0.00018 2.08624 A10 2.09856 -0.00007 -0.00010 -0.00020 -0.00030 2.09825 A11 2.09598 -0.00002 0.00017 -0.00032 -0.00014 2.09584 A12 2.08847 0.00009 -0.00009 0.00055 0.00047 2.08893 A13 2.09365 0.00003 0.00003 0.00009 0.00012 2.09377 A14 2.09128 0.00003 0.00001 0.00031 0.00032 2.09160 A15 2.09822 -0.00007 -0.00004 -0.00042 -0.00046 2.09777 A16 2.09548 0.00007 -0.00009 0.00029 0.00021 2.09568 A17 2.09468 -0.00007 -0.00003 -0.00037 -0.00041 2.09427 A18 2.09299 0.00000 0.00012 0.00008 0.00020 2.09319 A19 2.09489 -0.00007 0.00015 -0.00037 -0.00022 2.09467 A20 2.09605 0.00003 0.00033 -0.00001 0.00032 2.09636 A21 2.09221 0.00003 -0.00047 0.00038 -0.00009 2.09212 A22 2.09772 0.00001 -0.00014 0.00017 0.00002 2.09775 A23 2.09939 -0.00010 -0.00011 -0.00047 -0.00058 2.09882 A24 2.08596 0.00009 0.00024 0.00031 0.00055 2.08652 A25 2.19932 0.00012 0.00076 -0.00009 0.00069 2.20001 A26 2.00604 -0.00017 -0.00123 -0.00002 -0.00123 2.00481 A27 2.07661 0.00005 0.00053 0.00019 0.00074 2.07734 A28 2.21773 -0.00016 0.00064 -0.00107 -0.00043 2.21730 A29 2.01337 0.00007 0.00023 0.00007 0.00030 2.01367 A30 2.05208 0.00009 -0.00087 0.00100 0.00013 2.05222 A31 2.04178 0.00009 -0.00020 0.00045 0.00025 2.04204 A32 2.15637 -0.00014 0.00033 -0.00070 -0.00037 2.15600 A33 2.08503 0.00005 -0.00013 0.00025 0.00012 2.08515 A34 2.09951 -0.00003 0.00016 -0.00021 -0.00005 2.09946 A35 2.08907 0.00001 -0.00007 0.00008 0.00001 2.08908 A36 2.09461 0.00002 -0.00009 0.00012 0.00004 2.09465 A37 2.08784 0.00001 -0.00009 0.00009 0.00000 2.08784 A38 2.09595 -0.00000 0.00005 -0.00007 -0.00002 2.09593 A39 2.09940 -0.00000 0.00003 -0.00002 0.00002 2.09942 A40 2.10612 -0.00000 0.00002 -0.00002 -0.00001 2.10612 A41 2.09068 0.00000 0.00004 -0.00001 0.00003 2.09071 A42 2.08638 0.00000 -0.00006 0.00003 -0.00003 2.08636 A43 2.09542 -0.00000 0.00003 -0.00001 0.00002 2.09544 A44 2.09357 0.00000 -0.00008 0.00005 -0.00003 2.09354 A45 2.09419 -0.00000 0.00004 -0.00004 0.00001 2.09420 A46 2.09245 -0.00002 0.00003 -0.00010 -0.00008 2.09237 A47 2.11705 -0.00004 0.00024 -0.00040 -0.00017 2.11689 A48 2.07368 0.00006 -0.00024 0.00050 0.00025 2.07393 D1 1.77601 -0.00003 -0.00715 -0.00085 -0.00801 1.76800 D2 -1.35630 -0.00005 -0.00649 -0.00144 -0.00793 -1.36424 D3 -2.42094 0.00002 -0.00774 0.00002 -0.00771 -2.42865 D4 0.72994 0.00001 -0.00708 -0.00056 -0.00764 0.72230 D5 -0.30118 0.00000 -0.00653 -0.00097 -0.00749 -0.30868 D6 2.84969 -0.00001 -0.00587 -0.00155 -0.00742 2.84227 D7 2.21969 0.00007 0.01484 0.00254 0.01738 2.23708 D8 -0.86799 0.00002 0.01218 0.00074 0.01292 -0.85507 D9 0.07601 0.00003 0.01634 0.00120 0.01754 0.09356 D10 -3.01167 -0.00003 0.01369 -0.00060 0.01308 -2.99859 D11 -1.94810 0.00011 0.01511 0.00266 0.01777 -1.93032 D12 1.24741 0.00005 0.01245 0.00086 0.01331 1.26072 D13 -3.12964 0.00001 0.00161 -0.00017 0.00144 -3.12820 D14 0.03253 -0.00003 0.00225 -0.00207 0.00018 0.03272 D15 0.00276 0.00002 0.00096 0.00040 0.00136 0.00412 D16 -3.11825 -0.00002 0.00161 -0.00150 0.00010 -3.11815 D17 3.12928 0.00002 -0.00151 0.00134 -0.00017 3.12911 D18 -0.02773 0.00003 -0.00261 0.00247 -0.00014 -0.02786 D19 -0.00307 0.00001 -0.00085 0.00076 -0.00010 -0.00317 D20 3.12311 0.00002 -0.00195 0.00189 -0.00007 3.12304 D21 0.00116 -0.00004 -0.00019 -0.00183 -0.00202 -0.00086 D22 -3.13202 -0.00000 -0.00046 0.00013 -0.00032 -3.13234 D23 3.12226 -0.00000 -0.00082 0.00005 -0.00078 3.12148 D24 -0.01092 0.00003 -0.00109 0.00201 0.00092 -0.01000 D25 -0.00479 0.00004 -0.00070 0.00212 0.00142 -0.00337 D26 -3.13728 0.00004 -0.00046 0.00198 0.00152 -3.13576 D27 3.12836 0.00000 -0.00043 0.00015 -0.00028 3.12807 D28 -0.00413 0.00000 -0.00019 0.00001 -0.00018 -0.00431 D29 0.00448 -0.00001 0.00081 -0.00097 -0.00016 0.00432 D30 -3.12780 -0.00002 0.00086 -0.00115 -0.00029 -3.12809 D31 3.13698 -0.00001 0.00057 -0.00083 -0.00027 3.13671 D32 0.00469 -0.00002 0.00062 -0.00101 -0.00039 0.00430 D33 -0.00053 -0.00001 -0.00003 -0.00047 -0.00050 -0.00103 D34 -3.12683 -0.00002 0.00106 -0.00158 -0.00052 -3.12735 D35 3.13177 -0.00000 -0.00008 -0.00029 -0.00037 3.13140 D36 0.00547 -0.00002 0.00102 -0.00141 -0.00039 0.00508 D37 -3.10966 -0.00008 -0.00300 -0.00107 -0.00407 -3.11373 D38 0.03153 -0.00006 -0.00216 -0.00013 -0.00228 0.02925 D39 -0.02395 -0.00003 -0.00028 0.00079 0.00051 -0.02345 D40 3.11724 -0.00000 0.00057 0.00173 0.00229 3.11953 D41 3.12892 0.00010 0.01962 -0.00081 0.01882 -3.13545 D42 -0.01021 0.00006 0.01712 -0.00147 0.01565 0.00545 D43 -0.01227 0.00007 0.01876 -0.00176 0.01700 0.00473 D44 3.13179 0.00003 0.01626 -0.00243 0.01383 -3.13756 D45 -3.13703 -0.00006 -0.00537 -0.00049 -0.00586 3.14030 D46 0.00477 -0.00005 -0.00462 -0.00036 -0.00498 -0.00021 D47 0.00220 -0.00002 -0.00297 0.00015 -0.00282 -0.00063 D48 -3.13918 -0.00001 -0.00222 0.00027 -0.00195 -3.14114 D49 3.13679 0.00006 0.00450 0.00074 0.00525 -3.14115 D50 -0.00753 0.00008 0.00832 0.00056 0.00888 0.00136 D51 -0.00228 0.00001 0.00195 0.00006 0.00201 -0.00027 D52 3.13659 0.00004 0.00577 -0.00012 0.00564 -3.14095 D53 -0.00040 0.00000 0.00164 -0.00032 0.00132 0.00091 D54 3.14137 0.00001 0.00116 -0.00010 0.00105 -3.14076 D55 3.14097 -0.00000 0.00089 -0.00044 0.00045 3.14142 D56 -0.00043 0.00000 0.00041 -0.00023 0.00018 -0.00025 D57 -0.00132 0.00001 0.00072 0.00029 0.00101 -0.00031 D58 3.14119 0.00001 -0.00055 0.00055 -0.00000 3.14119 D59 3.14008 0.00001 0.00120 0.00008 0.00128 3.14136 D60 -0.00059 0.00001 -0.00007 0.00034 0.00027 -0.00032 D61 0.00124 -0.00002 -0.00174 -0.00009 -0.00183 -0.00059 D62 -3.13918 -0.00002 -0.00252 -0.00016 -0.00268 3.14133 D63 -3.14127 -0.00001 -0.00047 -0.00035 -0.00082 3.14109 D64 0.00149 -0.00002 -0.00125 -0.00042 -0.00167 -0.00017 D65 0.00058 0.00000 0.00038 -0.00009 0.00029 0.00088 D66 -3.13836 -0.00002 -0.00335 0.00009 -0.00325 3.14158 D67 3.14100 0.00001 0.00116 -0.00002 0.00114 -3.14104 D68 0.00206 -0.00002 -0.00257 0.00016 -0.00241 -0.00034 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.079939 0.001800 NO RMS Displacement 0.023237 0.001200 NO Predicted change in Energy=-6.716108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.276320 -0.010865 -0.131999 2 6 0 0.125747 0.105065 1.363165 3 6 0 0.570798 -0.925863 2.191687 4 6 0 0.419489 -0.830302 3.571014 5 6 0 -0.176108 0.296043 4.127983 6 6 0 -0.617586 1.330181 3.306661 7 6 0 -0.468080 1.235434 1.929130 8 1 0 -0.802694 2.051496 1.297198 9 1 0 -1.070092 2.213022 3.740510 10 1 0 -0.289247 0.373343 5.202148 11 1 0 0.774794 -1.629975 4.208653 12 1 0 1.052984 -1.798118 1.763221 13 7 0 -1.010428 -0.398065 -0.765557 14 6 0 -1.586315 0.208921 -1.754027 15 6 0 -2.840972 -0.126646 -2.360332 16 6 0 -3.266913 0.677177 -3.434561 17 6 0 -4.467988 0.412959 -4.071345 18 6 0 -5.253940 -0.652310 -3.642777 19 6 0 -4.842924 -1.458447 -2.576226 20 6 0 -3.647037 -1.202460 -1.937165 21 1 0 -3.347953 -1.839854 -1.112931 22 1 0 -5.463486 -2.283819 -2.252344 23 1 0 -6.193951 -0.861124 -4.138638 24 1 0 -4.791893 1.032523 -4.897303 25 1 0 -2.649683 1.505201 -3.763270 26 1 0 -1.045741 1.061290 -2.155418 27 1 0 -1.476939 -1.191098 -0.335057 28 1 0 0.585733 0.927607 -0.592381 29 1 0 1.007532 -0.778306 -0.392073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507192 0.000000 3 C 2.514648 1.395467 0.000000 4 C 3.795297 2.415738 1.390889 0.000000 5 C 4.294919 2.787796 2.408353 1.390540 0.000000 6 C 3.797611 2.414669 2.783012 2.411035 1.392450 7 C 2.521040 1.396668 2.412344 2.784030 2.408871 8 H 2.731337 2.157533 3.398714 3.868944 3.389332 9 H 4.664206 3.394890 3.865743 3.392550 2.150384 10 H 5.377788 3.870657 3.389763 2.147479 1.082869 11 H 4.659533 3.395353 2.146052 1.082729 2.149480 12 H 2.718334 2.154511 1.084857 2.146183 3.389436 13 N 1.485611 2.464851 3.394722 4.586648 5.012446 14 C 2.479655 3.557925 4.637836 5.784401 6.049324 15 C 3.833586 4.766502 5.744545 6.804896 7.026977 16 C 4.892322 5.903866 6.996600 8.058544 8.178656 17 C 6.181143 7.122577 8.149072 9.156352 9.255425 18 C 6.581853 7.387429 8.248840 9.179230 9.331049 19 C 5.854605 6.530778 7.233603 8.116410 8.354869 20 C 4.480095 5.180318 5.908811 6.856761 7.146949 21 H 4.176455 4.688321 5.206964 6.095256 6.487668 22 H 6.527446 7.072355 7.616169 8.404380 8.678746 23 H 7.657709 8.434569 9.264936 10.157622 10.290312 24 H 7.034455 8.014788 9.102060 10.116373 10.163841 25 H 4.903680 5.995310 7.193266 8.286502 8.357782 26 H 2.644161 3.829776 5.045720 6.206210 6.389288 27 H 2.123228 2.670693 3.263129 4.357064 4.880828 28 H 1.090146 2.170789 3.344638 4.522360 4.822978 29 H 1.091457 2.153776 2.624562 4.006815 4.794386 6 7 8 9 10 6 C 0.000000 7 C 1.388855 0.000000 8 H 2.143012 1.085017 0.000000 9 H 1.082772 2.144573 2.463202 0.000000 10 H 2.148538 3.389370 4.281175 2.475989 0.000000 11 H 3.393352 3.866720 4.951592 4.288518 2.476389 12 H 3.867720 3.397587 4.298865 4.950390 4.282878 13 N 4.441184 3.197468 3.209122 5.208260 6.060419 14 C 5.273161 3.983695 3.649537 5.871358 7.077980 15 C 6.259441 5.087766 4.719789 6.769811 7.997024 16 C 7.272511 6.075714 5.509144 7.659405 9.140654 17 C 8.372686 7.258198 6.703763 8.706952 10.171584 18 C 8.586078 7.583811 7.178267 8.956989 10.194746 19 C 7.761332 6.833337 6.606555 8.222840 9.197528 20 C 6.564263 5.567525 5.398113 7.109300 8.045353 21 H 6.085788 5.196652 5.237334 6.720888 7.357591 22 H 8.212568 7.404320 7.288154 8.685493 9.455300 23 H 9.556681 8.602266 8.191296 9.888644 11.119340 24 H 9.209694 8.083113 7.438001 9.479303 11.077330 25 H 7.358259 6.102097 5.414624 7.700834 9.339780 26 H 5.485428 4.128869 3.600019 6.007416 7.428279 27 H 4.511923 3.468775 3.692327 5.325768 5.875264 28 H 4.100313 2.750145 2.600262 4.813314 5.886371 29 H 4.557122 3.408895 3.760098 5.508431 5.856898 11 12 13 14 15 11 H 0.000000 12 H 2.466941 0.000000 13 N 5.426544 3.551413 0.000000 14 C 6.671576 4.833750 1.295049 0.000000 15 C 7.647570 5.912732 2.442922 1.433309 0.000000 16 C 8.948579 7.197606 3.656699 2.422368 1.407666 17 C 10.010930 8.331396 4.851878 3.703463 2.421966 18 C 9.947181 8.385403 5.133267 4.214329 2.782697 19 C 8.810378 7.328568 4.369320 3.749884 2.414149 20 C 7.583300 6.011477 2.995233 2.504418 1.409321 21 H 6.735009 5.257588 2.768292 2.777021 2.179017 22 H 9.004894 7.669749 5.059281 4.636219 3.397445 23 H 10.901000 9.392975 6.201694 5.297328 3.865786 24 H 10.999788 9.302564 5.780777 4.564453 3.403819 25 H 9.225396 7.427232 3.910993 2.616898 2.160499 26 H 7.145534 5.285508 2.015609 1.086217 2.162414 27 H 5.090011 3.342418 1.015807 1.996370 2.663716 28 H 5.443059 3.632735 2.082097 2.565877 3.997426 29 H 4.684676 2.384822 2.087160 3.091533 4.371463 16 17 18 19 20 16 C 0.000000 17 C 1.384878 0.000000 18 C 2.399826 1.391470 0.000000 19 C 2.789523 2.424483 1.398686 0.000000 20 C 2.433048 2.799690 2.407055 1.379882 0.000000 21 H 3.425197 3.883537 3.382775 2.126416 1.084013 22 H 3.871701 3.401822 2.153842 1.082236 2.137326 23 H 3.380776 2.146337 1.083099 2.150163 3.383751 24 H 2.142767 1.082118 2.150810 3.405133 3.881786 25 H 1.083812 2.143394 3.384011 3.873318 3.414792 26 H 2.591785 3.975284 4.780962 4.576543 3.455276 27 H 4.037497 5.047695 5.049459 4.052674 2.697444 28 H 4.794120 6.156960 6.775164 6.252937 4.925644 29 H 5.444818 6.703542 7.056131 6.281795 4.922624 21 22 23 24 25 21 H 0.000000 22 H 2.443532 0.000000 23 H 4.267614 2.473004 0.000000 24 H 4.965579 4.294760 2.475325 0.000000 25 H 4.324497 4.955508 4.278111 2.469518 0.000000 26 H 3.847543 5.542167 5.842337 4.642457 2.314060 27 H 2.127595 4.556598 6.068469 6.061971 4.516415 28 H 4.837737 7.047112 7.857457 6.889283 4.566845 29 H 4.540569 6.899366 8.118188 7.563698 5.473079 26 27 28 29 26 H 0.000000 27 H 2.927951 0.000000 28 H 2.263331 2.968122 0.000000 29 H 3.272527 2.519176 1.768666 0.000000 Stoichiometry C14H14N(1+) Framework group C1[X(C14H14N)] Deg. of freedom 81 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 -1.293806 -1.333801 -0.864037 2 6 0 -2.437498 -0.538148 -0.289118 3 6 0 -3.308198 0.146251 -1.138123 4 6 0 -4.355506 0.894748 -0.611369 5 6 0 -4.537584 0.961539 0.765579 6 6 0 -3.675008 0.276655 1.617526 7 6 0 -2.628187 -0.470169 1.092800 8 1 0 -1.968630 -1.011610 1.762940 9 1 0 -3.823706 0.318062 2.689239 10 1 0 -5.356044 1.539734 1.175971 11 1 0 -5.032550 1.416336 -1.276095 12 1 0 -3.181521 0.081984 -2.213640 13 7 0 -0.016157 -0.584699 -0.747849 14 6 0 1.085578 -1.031909 -0.234689 15 6 0 2.319486 -0.318544 -0.083171 16 6 0 3.393796 -1.016613 0.499996 17 6 0 4.617709 -0.393358 0.677421 18 6 0 4.780595 0.929180 0.276733 19 6 0 3.721243 1.634584 -0.303354 20 6 0 2.498930 1.020432 -0.484577 21 1 0 1.691736 1.585809 -0.936097 22 1 0 3.860773 2.662896 -0.610507 23 1 0 5.736545 1.419343 0.414581 24 1 0 5.441581 -0.933319 1.125367 25 1 0 3.259963 -2.046592 0.809641 26 1 0 1.053601 -2.060802 0.112045 27 1 0 -0.053916 0.377166 -1.072276 28 1 0 -1.150407 -2.285103 -0.351319 29 1 0 -1.453622 -1.536103 -1.924608 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6668600 0.2254898 0.2214604 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 850.4605284030 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.00D-06 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269292/Gau-37706.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 0.001127 0.000303 -0.000371 Ang= 0.14 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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. SCF Done: E(RB3LYP) = -596.613279059 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0044 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 -0.000092328 0.000090534 0.000100015 2 6 0.000196809 -0.000418346 -0.000025886 3 6 -0.000039105 0.000077944 -0.000091701 4 6 -0.000015221 0.000063161 0.000086935 5 6 0.000031480 -0.000108147 -0.000011035 6 6 -0.000029365 0.000071427 -0.000152717 7 6 -0.000054245 0.000212110 0.000185938 8 1 -0.000029013 -0.000022359 -0.000051484 9 1 -0.000003937 -0.000001886 0.000012996 10 1 0.000019903 -0.000009548 0.000006988 11 1 -0.000006174 0.000007391 0.000017647 12 1 -0.000026987 -0.000001650 -0.000018016 13 7 0.000033218 0.000171685 -0.000026310 14 6 0.000039918 -0.000069128 -0.000072310 15 6 -0.000096291 -0.000001808 -0.000040708 16 6 0.000014063 -0.000001020 0.000008597 17 6 0.000010220 -0.000011790 -0.000005138 18 6 -0.000006062 -0.000016535 0.000034345 19 6 -0.000028514 0.000010391 -0.000041741 20 6 0.000033664 -0.000026607 0.000016478 21 1 -0.000001335 0.000026857 0.000010732 22 1 -0.000002686 0.000000132 0.000004038 23 1 0.000006333 -0.000002967 -0.000008586 24 1 -0.000004155 0.000004501 0.000002015 25 1 0.000000491 0.000008241 0.000005891 26 1 0.000054633 0.000081235 0.000006514 27 1 -0.000072848 -0.000135665 0.000095843 28 1 0.000009942 0.000008116 -0.000012743 29 1 0.000057593 -0.000006269 -0.000036597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418346 RMS 0.000076489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193122 RMS 0.000038991 Search for a local minimum. Step number 10 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -8.31D-06 DEPred=-6.72D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.64D-02 DXNew= 3.1555D+00 1.6916D-01 Trust test= 1.24D+00 RLast= 5.64D-02 DXMaxT set to 1.88D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00261 0.01049 0.01506 0.01571 Eigenvalues --- 0.01841 0.01962 0.02105 0.02121 0.02137 Eigenvalues --- 0.02148 0.02187 0.02191 0.02201 0.02203 Eigenvalues --- 0.02210 0.02213 0.02223 0.02240 0.02243 Eigenvalues --- 0.02250 0.02261 0.02362 0.02801 0.05147 Eigenvalues --- 0.06419 0.09718 0.13165 0.15456 0.15966 Eigenvalues --- 0.15997 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16018 0.16221 Eigenvalues --- 0.21131 0.21979 0.22001 0.22007 0.22014 Eigenvalues --- 0.22088 0.22262 0.23321 0.23489 0.24138 Eigenvalues --- 0.25020 0.31103 0.34102 0.34322 0.34420 Eigenvalues --- 0.34490 0.34961 0.35278 0.35455 0.35524 Eigenvalues --- 0.35569 0.35583 0.35606 0.35686 0.35704 Eigenvalues --- 0.35729 0.40737 0.40986 0.42164 0.42464 Eigenvalues --- 0.42544 0.45051 0.45594 0.46103 0.46644 Eigenvalues --- 0.47017 0.47174 0.47453 0.48784 0.49864 Eigenvalues --- 0.67882 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-1.85547972D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37772 -0.34068 -0.14821 0.14294 -0.03178 Iteration 1 RMS(Cart)= 0.00741778 RMS(Int)= 0.00001383 Iteration 2 RMS(Cart)= 0.00002679 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84818 -0.00006 0.00001 -0.00022 -0.00021 2.84796 R2 2.80740 0.00001 0.00001 0.00006 0.00007 2.80747 R3 2.06008 0.00002 0.00010 -0.00004 0.00006 2.06014 R4 2.06255 0.00005 0.00011 0.00009 0.00020 2.06275 R5 2.63705 -0.00012 0.00001 -0.00030 -0.00029 2.63676 R6 2.63932 0.00019 0.00010 0.00036 0.00046 2.63978 R7 2.62840 0.00007 -0.00011 0.00022 0.00011 2.62851 R8 2.05008 -0.00000 -0.00004 0.00002 -0.00002 2.05006 R9 2.62774 -0.00006 0.00018 -0.00025 -0.00007 2.62767 R10 2.04606 0.00000 0.00001 0.00000 0.00001 2.04607 R11 2.63135 0.00009 -0.00021 0.00032 0.00011 2.63146 R12 2.04633 0.00000 0.00001 0.00001 0.00001 2.04634 R13 2.62456 -0.00011 0.00013 -0.00032 -0.00020 2.62436 R14 2.04614 0.00001 0.00003 -0.00001 0.00002 2.04616 R15 2.05039 0.00002 -0.00004 0.00009 0.00004 2.05043 R16 2.44729 0.00005 -0.00009 0.00011 0.00003 2.44732 R17 1.91960 0.00018 0.00025 0.00018 0.00043 1.92003 R18 2.70856 0.00008 0.00002 0.00019 0.00021 2.70878 R19 2.05265 0.00009 0.00015 0.00013 0.00027 2.05292 R20 2.66010 -0.00002 -0.00001 -0.00005 -0.00006 2.66004 R21 2.66323 -0.00000 -0.00001 0.00001 -0.00000 2.66323 R22 2.61704 0.00001 -0.00002 0.00004 0.00001 2.61705 R23 2.04811 0.00000 0.00002 -0.00001 0.00002 2.04812 R24 2.62950 0.00001 0.00003 0.00001 0.00004 2.62954 R25 2.04491 0.00000 -0.00000 0.00001 0.00001 2.04491 R26 2.64313 -0.00003 -0.00002 -0.00005 -0.00007 2.64306 R27 2.04676 -0.00000 0.00000 -0.00001 -0.00000 2.04676 R28 2.60760 0.00002 0.00003 0.00003 0.00006 2.60766 R29 2.04513 0.00000 0.00000 0.00001 0.00001 2.04514 R30 2.04849 -0.00001 -0.00000 -0.00002 -0.00003 2.04846 A1 1.93540 0.00003 -0.00012 0.00034 0.00022 1.93562 A2 1.96176 0.00000 0.00013 -0.00016 -0.00003 1.96173 A3 1.93627 -0.00001 0.00021 -0.00013 0.00009 1.93636 A4 1.86513 -0.00002 0.00014 -0.00009 0.00005 1.86518 A5 1.87065 0.00000 -0.00009 0.00014 0.00005 1.87070 A6 1.89076 -0.00002 -0.00029 -0.00009 -0.00038 1.89038 A7 2.09474 0.00015 0.00055 0.00017 0.00071 2.09545 A8 2.10217 -0.00017 -0.00072 -0.00014 -0.00086 2.10131 A9 2.08624 0.00002 0.00018 -0.00003 0.00015 2.08639 A10 2.09825 -0.00002 -0.00020 0.00002 -0.00018 2.09807 A11 2.09584 -0.00001 -0.00008 -0.00002 -0.00010 2.09574 A12 2.08893 0.00003 0.00029 -0.00001 0.00028 2.08921 A13 2.09377 0.00001 0.00006 -0.00001 0.00006 2.09383 A14 2.09160 0.00002 0.00017 0.00000 0.00017 2.09178 A15 2.09777 -0.00002 -0.00024 0.00001 -0.00023 2.09754 A16 2.09568 0.00003 0.00012 0.00005 0.00017 2.09586 A17 2.09427 -0.00003 -0.00024 -0.00004 -0.00028 2.09399 A18 2.09319 0.00000 0.00012 -0.00001 0.00011 2.09330 A19 2.09467 -0.00003 -0.00011 -0.00009 -0.00020 2.09447 A20 2.09636 0.00000 0.00013 -0.00009 0.00004 2.09640 A21 2.09212 0.00003 -0.00003 0.00018 0.00015 2.09227 A22 2.09775 -0.00000 -0.00006 0.00006 -0.00000 2.09775 A23 2.09882 -0.00004 -0.00038 0.00001 -0.00038 2.09844 A24 2.08652 0.00005 0.00045 -0.00007 0.00039 2.08690 A25 2.20001 0.00002 0.00042 -0.00021 0.00020 2.20021 A26 2.00481 -0.00003 -0.00068 0.00036 -0.00033 2.00448 A27 2.07734 0.00001 0.00038 -0.00014 0.00023 2.07758 A28 2.21730 -0.00005 -0.00027 -0.00003 -0.00030 2.21700 A29 2.01367 -0.00001 0.00006 -0.00016 -0.00010 2.01358 A30 2.05222 0.00006 0.00021 0.00019 0.00039 2.05261 A31 2.04204 0.00003 0.00018 -0.00000 0.00017 2.04221 A32 2.15600 -0.00005 -0.00022 -0.00004 -0.00026 2.15573 A33 2.08515 0.00001 0.00005 0.00004 0.00009 2.08524 A34 2.09946 -0.00002 -0.00003 -0.00007 -0.00010 2.09936 A35 2.08908 0.00001 0.00001 0.00002 0.00003 2.08911 A36 2.09465 0.00001 0.00002 0.00005 0.00007 2.09472 A37 2.08784 0.00001 0.00001 0.00004 0.00005 2.08789 A38 2.09593 -0.00000 -0.00001 -0.00000 -0.00001 2.09592 A39 2.09942 -0.00001 -0.00000 -0.00003 -0.00004 2.09938 A40 2.10612 0.00000 -0.00000 0.00002 0.00002 2.10613 A41 2.09071 -0.00000 0.00001 -0.00004 -0.00003 2.09068 A42 2.08636 0.00000 -0.00001 0.00003 0.00001 2.08637 A43 2.09544 -0.00001 0.00000 -0.00004 -0.00004 2.09540 A44 2.09354 0.00001 -0.00001 0.00004 0.00003 2.09357 A45 2.09420 0.00000 0.00001 0.00001 0.00001 2.09421 A46 2.09237 -0.00000 -0.00003 0.00001 -0.00002 2.09235 A47 2.11689 -0.00001 -0.00011 -0.00001 -0.00012 2.11676 A48 2.07393 0.00002 0.00014 0.00000 0.00014 2.07407 D1 1.76800 0.00000 0.00191 -0.00034 0.00157 1.76956 D2 -1.36424 -0.00000 0.00131 -0.00024 0.00107 -1.36316 D3 -2.42865 0.00001 0.00209 -0.00033 0.00176 -2.42689 D4 0.72230 0.00000 0.00149 -0.00022 0.00126 0.72356 D5 -0.30868 -0.00001 0.00196 -0.00065 0.00131 -0.30737 D6 2.84227 -0.00002 0.00135 -0.00054 0.00081 2.84309 D7 2.23708 0.00003 0.00751 0.00094 0.00845 2.24552 D8 -0.85507 0.00001 0.00515 0.00071 0.00586 -0.84921 D9 0.09356 0.00001 0.00734 0.00099 0.00832 0.10188 D10 -2.99859 -0.00001 0.00497 0.00077 0.00574 -2.99285 D11 -1.93032 0.00004 0.00765 0.00107 0.00872 -1.92161 D12 1.26072 0.00002 0.00528 0.00085 0.00613 1.26685 D13 -3.12820 -0.00002 -0.00061 -0.00045 -0.00106 -3.12926 D14 0.03272 -0.00002 -0.00117 -0.00000 -0.00117 0.03155 D15 0.00412 -0.00001 -0.00002 -0.00055 -0.00057 0.00355 D16 -3.11815 -0.00001 -0.00058 -0.00011 -0.00068 -3.11883 D17 3.12911 0.00001 0.00073 -0.00005 0.00068 3.12979 D18 -0.02786 0.00003 0.00128 0.00023 0.00152 -0.02635 D19 -0.00317 0.00000 0.00013 0.00005 0.00019 -0.00298 D20 3.12304 0.00002 0.00069 0.00034 0.00102 3.12406 D21 -0.00086 0.00001 -0.00028 0.00073 0.00045 -0.00041 D22 -3.13234 0.00001 -0.00003 0.00025 0.00022 -3.13212 D23 3.12148 0.00001 0.00027 0.00028 0.00056 3.12204 D24 -0.01000 0.00001 0.00052 -0.00019 0.00033 -0.00967 D25 -0.00337 -0.00000 0.00046 -0.00040 0.00006 -0.00331 D26 -3.13576 0.00000 0.00028 -0.00013 0.00015 -3.13561 D27 3.12807 0.00001 0.00021 0.00008 0.00029 3.12836 D28 -0.00431 0.00001 0.00003 0.00035 0.00038 -0.00393 D29 0.00432 -0.00001 -0.00034 -0.00010 -0.00044 0.00388 D30 -3.12809 -0.00001 -0.00042 0.00009 -0.00033 -3.12842 D31 3.13671 -0.00001 -0.00016 -0.00037 -0.00054 3.13618 D32 0.00430 -0.00001 -0.00024 -0.00018 -0.00043 0.00388 D33 -0.00103 0.00001 0.00005 0.00027 0.00032 -0.00071 D34 -3.12735 -0.00001 -0.00049 -0.00001 -0.00050 -3.12786 D35 3.13140 0.00000 0.00013 0.00008 0.00021 3.13161 D36 0.00508 -0.00001 -0.00041 -0.00020 -0.00062 0.00447 D37 -3.11373 -0.00002 -0.00286 0.00094 -0.00193 -3.11566 D38 0.02925 -0.00003 -0.00253 0.00023 -0.00230 0.02694 D39 -0.02345 0.00001 -0.00044 0.00118 0.00074 -0.02270 D40 3.11953 -0.00001 -0.00011 0.00047 0.00037 3.11990 D41 -3.13545 0.00000 0.00472 -0.00168 0.00304 -3.13241 D42 0.00545 -0.00000 0.00338 -0.00114 0.00224 0.00769 D43 0.00473 0.00001 0.00439 -0.00096 0.00342 0.00815 D44 -3.13756 0.00001 0.00305 -0.00042 0.00263 -3.13493 D45 3.14030 -0.00001 -0.00221 0.00065 -0.00156 3.13873 D46 -0.00021 -0.00001 -0.00198 0.00059 -0.00140 -0.00161 D47 -0.00063 -0.00001 -0.00093 0.00013 -0.00080 -0.00143 D48 -3.14114 -0.00001 -0.00070 0.00006 -0.00064 3.14141 D49 -3.14115 0.00001 0.00207 -0.00066 0.00141 -3.13974 D50 0.00136 0.00002 0.00317 -0.00079 0.00238 0.00373 D51 -0.00027 0.00000 0.00070 -0.00010 0.00060 0.00033 D52 -3.14095 0.00001 0.00180 -0.00023 0.00156 -3.13939 D53 0.00091 0.00000 0.00037 0.00001 0.00038 0.00130 D54 -3.14076 -0.00000 0.00031 -0.00016 0.00016 -3.14060 D55 3.14142 0.00000 0.00014 0.00008 0.00022 -3.14154 D56 -0.00025 -0.00000 0.00008 -0.00009 -0.00001 -0.00026 D57 -0.00031 0.00000 0.00042 -0.00019 0.00023 -0.00008 D58 3.14119 0.00000 0.00021 -0.00005 0.00015 3.14134 D59 3.14136 0.00000 0.00048 -0.00002 0.00046 -3.14136 D60 -0.00032 0.00001 0.00027 0.00011 0.00038 0.00006 D61 -0.00059 -0.00000 -0.00065 0.00022 -0.00043 -0.00102 D62 3.14133 -0.00000 -0.00083 0.00017 -0.00066 3.14066 D63 3.14109 -0.00000 -0.00044 0.00008 -0.00035 3.14074 D64 -0.00017 -0.00001 -0.00062 0.00003 -0.00058 -0.00076 D65 0.00088 -0.00000 0.00008 -0.00007 0.00001 0.00088 D66 3.14158 -0.00001 -0.00099 0.00006 -0.00093 3.14064 D67 -3.14104 0.00000 0.00026 -0.00002 0.00024 -3.14080 D68 -0.00034 -0.00001 -0.00081 0.00011 -0.00070 -0.00104 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.025929 0.001800 NO RMS Displacement 0.007415 0.001200 NO Predicted change in Energy=-9.061806D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.273005 -0.006547 -0.130718 2 6 0 0.125060 0.105343 1.364902 3 6 0 0.573330 -0.926164 2.190706 4 6 0 0.425052 -0.832665 3.570561 5 6 0 -0.171142 0.291871 4.130444 6 6 0 -0.616464 1.326505 3.311726 7 6 0 -0.469611 1.234069 1.933858 8 1 0 -0.807456 2.049987 1.303419 9 1 0 -1.069723 2.207797 3.747955 10 1 0 -0.281636 0.367309 5.205024 11 1 0 0.782949 -1.632572 4.206462 12 1 0 1.055495 -1.797151 1.759670 13 7 0 -1.014611 -0.392562 -0.763326 14 6 0 -1.588139 0.211531 -1.754955 15 6 0 -2.842616 -0.124725 -2.361519 16 6 0 -3.264498 0.672917 -3.441895 17 6 0 -4.464226 0.406260 -4.080217 18 6 0 -5.253011 -0.654968 -3.646792 19 6 0 -4.846354 -1.454467 -2.573644 20 6 0 -3.651707 -1.196184 -1.933120 21 1 0 -3.356268 -1.827779 -1.103145 22 1 0 -5.469368 -2.276361 -2.245632 23 1 0 -6.191890 -0.865697 -4.143983 24 1 0 -4.785022 1.020945 -4.911024 25 1 0 -2.645166 1.497937 -3.774214 26 1 0 -1.045666 1.061807 -2.158605 27 1 0 -1.482620 -1.183797 -0.330612 28 1 0 0.581437 0.933258 -0.589111 29 1 0 1.004294 -0.772888 -0.394243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507078 0.000000 3 C 2.514935 1.395316 0.000000 4 C 3.795399 2.415531 1.390946 0.000000 5 C 4.294627 2.787607 2.408409 1.390503 0.000000 6 C 3.797183 2.414792 2.783310 2.411176 1.392508 7 C 2.520532 1.396913 2.412531 2.783992 2.408696 8 H 2.730105 2.157546 3.398723 3.868940 3.389386 9 H 4.663726 3.395108 3.866052 3.392673 2.150469 10 H 5.377503 3.870474 3.389713 2.147281 1.082876 11 H 4.659949 3.395237 2.146212 1.082733 2.149314 12 H 2.718845 2.154306 1.084847 2.146397 3.389576 13 N 1.485650 2.464978 3.395967 4.587908 5.012872 14 C 2.479831 3.560875 4.640532 5.788299 6.054111 15 C 3.833736 4.769302 5.747499 6.809435 7.032490 16 C 4.892801 5.909022 7.000870 8.065613 8.188674 17 C 6.181449 7.127511 8.153331 9.163754 9.265993 18 C 6.581799 7.390453 8.252041 9.184888 9.338485 19 C 5.854247 6.531471 7.235407 8.119460 8.357758 20 C 4.479649 5.180240 5.910143 6.858762 7.148109 21 H 4.175419 4.684855 5.206160 6.093617 6.482932 22 H 6.526850 7.071499 7.616976 8.405745 8.678789 23 H 7.657630 8.437688 9.268232 10.163621 10.298326 24 H 7.034963 8.020877 9.107015 10.125119 10.176816 25 H 4.904514 6.001997 7.198281 8.294797 8.370126 26 H 2.644352 3.834125 5.048730 6.210908 6.396071 27 H 2.123227 2.668573 3.263487 4.356794 4.878380 28 H 1.090178 2.170689 3.344383 4.521705 4.822028 29 H 1.091562 2.153818 2.625106 4.007339 4.794597 6 7 8 9 10 6 C 0.000000 7 C 1.388752 0.000000 8 H 2.143175 1.085041 0.000000 9 H 1.082781 2.144581 2.463624 0.000000 10 H 2.148661 3.389268 4.281403 2.476192 0.000000 11 H 3.393383 3.866687 4.951594 4.288479 2.475882 12 H 3.868016 3.397732 4.298746 4.950701 4.282905 13 N 4.440694 3.196523 3.206305 5.207357 6.061012 14 C 5.278123 3.987986 3.652812 5.876721 7.083257 15 C 6.264785 5.091929 4.722607 6.775653 8.003330 16 C 7.283589 6.084818 5.518277 7.672473 9.152053 17 C 8.384089 7.267140 6.712477 8.720577 10.183874 18 C 8.593298 7.589007 7.182223 8.965356 10.203640 19 C 7.762948 6.833863 6.604961 8.224216 9.201261 20 C 6.563922 5.566452 5.394680 7.108329 8.047048 21 H 6.078415 5.189518 5.227338 6.711731 7.352875 22 H 8.210697 7.401948 7.283301 8.682605 9.455888 23 H 9.564450 8.607766 8.195579 9.897759 11.129031 24 H 9.224091 8.094479 7.449782 9.496840 11.092436 25 H 7.372622 6.114307 5.428102 7.718092 9.353678 26 H 5.493523 4.136395 3.608164 6.016753 7.435664 27 H 4.507601 3.464114 3.685547 5.320535 5.872951 28 H 4.099529 2.749648 2.599572 4.812580 5.885338 29 H 4.557248 3.408860 3.759403 5.508523 5.857086 11 12 13 14 15 11 H 0.000000 12 H 2.467419 0.000000 13 N 5.428410 3.552987 0.000000 14 C 6.675422 4.834893 1.295064 0.000000 15 C 7.652235 5.914091 2.442859 1.433423 0.000000 16 C 8.955137 7.198601 3.656770 2.422566 1.407633 17 C 10.017921 8.332264 4.851776 3.703598 2.421877 18 C 9.952995 8.386397 5.132958 4.214398 2.782640 19 C 8.814228 7.329861 4.368884 3.749902 2.414162 20 C 7.586242 6.012953 2.994745 2.504339 1.409318 21 H 6.735217 5.259306 2.767432 2.776674 2.178930 22 H 9.007522 7.671109 5.058733 4.636195 3.397468 23 H 10.907172 9.393897 6.201363 5.297395 3.865728 24 H 11.007815 9.303303 5.780778 4.564645 3.403744 25 H 9.232726 7.428079 3.911283 2.617165 2.160492 26 H 7.149656 5.285961 2.015677 1.086360 2.162883 27 H 5.091094 3.344773 1.016034 1.996704 2.663795 28 H 5.442574 3.632717 2.082191 2.566543 3.998111 29 H 4.685567 2.385598 2.087306 3.088903 4.369097 16 17 18 19 20 16 C 0.000000 17 C 1.384885 0.000000 18 C 2.399884 1.391490 0.000000 19 C 2.789604 2.424477 1.398647 0.000000 20 C 2.433079 2.799651 2.407023 1.379915 0.000000 21 H 3.425150 3.883486 3.382789 2.126520 1.083999 22 H 3.871787 3.401833 2.153828 1.082242 2.137367 23 H 3.380810 2.146337 1.083097 2.150134 3.383735 24 H 2.142768 1.082121 2.150810 3.405109 3.881749 25 H 1.083820 2.143449 3.384094 3.873407 3.414826 26 H 2.592544 3.976039 4.781607 4.577021 3.455548 27 H 4.037643 5.047554 5.049016 4.052057 2.696873 28 H 4.795557 6.158268 6.775887 6.253041 4.925483 29 H 5.440691 6.699366 7.053144 6.280480 4.921957 21 22 23 24 25 21 H 0.000000 22 H 2.443705 0.000000 23 H 4.267675 2.473003 0.000000 24 H 4.965532 4.294749 2.475287 0.000000 25 H 4.324426 4.955603 4.278170 2.469583 0.000000 26 H 3.847412 5.542569 5.842997 4.643303 2.314909 27 H 2.126518 4.555783 6.067966 6.061923 4.516813 28 H 4.836639 7.046840 7.858199 6.890972 4.568884 29 H 4.542008 6.899012 8.115061 7.558791 5.468035 26 27 28 29 26 H 0.000000 27 H 2.928347 0.000000 28 H 2.264354 2.968008 0.000000 29 H 3.268243 2.521435 1.768534 0.000000 Stoichiometry C14H14N(1+) Framework group C1[X(C14H14N)] Deg. of freedom 81 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 -1.292703 -1.337538 -0.852728 2 6 0 -2.438330 -0.539155 -0.285801 3 6 0 -3.308863 0.137984 -1.140529 4 6 0 -4.358496 0.887734 -0.620073 5 6 0 -4.542542 0.963325 0.756121 6 6 0 -3.679678 0.286118 1.613988 7 6 0 -2.630919 -0.462243 1.095634 8 1 0 -1.970529 -0.997506 1.769943 9 1 0 -3.829821 0.334698 2.685208 10 1 0 -5.362961 1.542445 1.161280 11 1 0 -5.035777 1.403670 -1.288962 12 1 0 -3.180115 0.067093 -2.215374 13 7 0 -0.015685 -0.587037 -0.738143 14 6 0 1.087622 -1.033212 -0.227425 15 6 0 2.321413 -0.318613 -0.079748 16 6 0 3.399055 -1.016228 0.497703 17 6 0 4.623366 -0.392114 0.669314 18 6 0 4.783168 0.930904 0.268898 19 6 0 3.720258 1.636056 -0.304859 20 6 0 2.497550 1.020995 -0.480500 21 1 0 1.687191 1.586318 -0.926351 22 1 0 3.857223 2.664929 -0.611305 23 1 0 5.739489 1.421622 0.402110 24 1 0 5.449917 -0.931715 1.112747 25 1 0 3.267532 -2.046512 0.807352 26 1 0 1.056912 -2.061882 0.120532 27 1 0 -0.054862 0.374545 -1.063951 28 1 0 -1.150096 -2.285593 -0.333744 29 1 0 -1.449723 -1.546926 -1.912449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6711552 0.2252665 0.2211453 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 850.3648258518 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.00D-06 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269292/Gau-37706.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.002318 0.000034 -0.000147 Ang= 0.27 deg. ExpMin= 4.38D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 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. SCF Done: E(RB3LYP) = -596.613279958 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0044 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 -0.000006145 0.000006730 0.000019653 2 6 0.000061246 -0.000125313 -0.000026321 3 6 -0.000013986 0.000055968 -0.000081268 4 6 -0.000035884 0.000044874 0.000080405 5 6 0.000046259 -0.000095565 0.000015262 6 6 -0.000014057 0.000053709 -0.000108933 7 6 -0.000035016 0.000062568 0.000094900 8 1 0.000002753 -0.000004706 -0.000010844 9 1 -0.000000062 -0.000007253 0.000010242 10 1 0.000000263 0.000004475 0.000001193 11 1 -0.000000194 -0.000001228 -0.000002750 12 1 -0.000003218 -0.000004877 0.000003600 13 7 -0.000008211 -0.000003800 0.000037309 14 6 -0.000001875 0.000007522 -0.000010385 15 6 -0.000009031 -0.000005502 -0.000014480 16 6 0.000006937 0.000003033 0.000004939 17 6 -0.000003055 0.000002477 0.000001411 18 6 0.000003766 -0.000001449 0.000002194 19 6 -0.000004674 0.000003451 0.000001072 20 6 0.000005772 0.000001195 0.000003042 21 1 -0.000002703 -0.000005602 -0.000006776 22 1 0.000001625 0.000000295 0.000000900 23 1 0.000000200 0.000003341 -0.000002048 24 1 -0.000000867 0.000000212 -0.000000323 25 1 0.000001383 -0.000004558 -0.000003021 26 1 0.000004625 -0.000009888 -0.000002447 27 1 -0.000001601 0.000010846 -0.000006187 28 1 -0.000007118 0.000006730 0.000006998 29 1 0.000012866 0.000002313 -0.000007336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125313 RMS 0.000031119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067901 RMS 0.000013695 Search for a local minimum. Step number 11 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -8.99D-07 DEPred=-9.06D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 2.02D-02 DXMaxT set to 1.88D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00122 0.00238 0.01016 0.01501 0.01548 Eigenvalues --- 0.01873 0.01981 0.02099 0.02106 0.02137 Eigenvalues --- 0.02148 0.02187 0.02191 0.02201 0.02203 Eigenvalues --- 0.02210 0.02213 0.02220 0.02233 0.02243 Eigenvalues --- 0.02256 0.02261 0.02383 0.02807 0.05159 Eigenvalues --- 0.06393 0.09726 0.13160 0.15191 0.15988 Eigenvalues --- 0.15996 0.15998 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16087 0.16182 Eigenvalues --- 0.21084 0.21924 0.21997 0.22001 0.22014 Eigenvalues --- 0.22091 0.22307 0.22816 0.23487 0.23655 Eigenvalues --- 0.25088 0.31105 0.34088 0.34288 0.34411 Eigenvalues --- 0.34448 0.34938 0.35279 0.35456 0.35523 Eigenvalues --- 0.35569 0.35583 0.35606 0.35686 0.35704 Eigenvalues --- 0.35729 0.40623 0.40987 0.42165 0.42326 Eigenvalues --- 0.42483 0.43173 0.45083 0.45616 0.46566 Eigenvalues --- 0.46941 0.47175 0.47364 0.48781 0.51013 Eigenvalues --- 0.67771 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-1.78091028D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51292 -0.52763 -0.04328 0.10174 -0.04969 RFO-DIIS coefs: 0.00593 Iteration 1 RMS(Cart)= 0.00146887 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84796 -0.00003 -0.00007 -0.00008 -0.00014 2.84782 R2 2.80747 0.00001 0.00006 -0.00003 0.00003 2.80750 R3 2.06014 0.00000 0.00000 0.00001 0.00002 2.06015 R4 2.06275 0.00001 0.00008 -0.00003 0.00005 2.06281 R5 2.63676 -0.00006 -0.00020 -0.00001 -0.00021 2.63656 R6 2.63978 0.00007 0.00030 -0.00005 0.00025 2.64003 R7 2.62851 0.00005 0.00012 0.00004 0.00016 2.62867 R8 2.05006 0.00000 -0.00000 0.00000 0.00000 2.05007 R9 2.62767 -0.00006 -0.00011 -0.00006 -0.00017 2.62750 R10 2.04607 -0.00000 0.00000 -0.00001 -0.00000 2.04607 R11 2.63146 0.00006 0.00015 0.00005 0.00020 2.63166 R12 2.04634 0.00000 0.00000 0.00000 0.00001 2.04635 R13 2.62436 -0.00006 -0.00018 -0.00001 -0.00019 2.62417 R14 2.04616 -0.00000 0.00001 -0.00001 -0.00000 2.04616 R15 2.05043 0.00000 0.00006 -0.00004 0.00001 2.05044 R16 2.44732 0.00001 0.00006 -0.00002 0.00004 2.44736 R17 1.92003 -0.00001 0.00030 -0.00027 0.00003 1.92006 R18 2.70878 0.00001 0.00010 -0.00005 0.00005 2.70883 R19 2.05292 -0.00000 0.00018 -0.00015 0.00002 2.05295 R20 2.66004 -0.00000 -0.00004 0.00002 -0.00002 2.66002 R21 2.66323 0.00000 -0.00002 0.00002 0.00000 2.66323 R22 2.61705 0.00000 0.00002 -0.00001 0.00000 2.61706 R23 2.04812 -0.00000 0.00001 -0.00001 -0.00001 2.04812 R24 2.62954 -0.00000 0.00002 -0.00002 -0.00000 2.62953 R25 2.04491 0.00000 0.00000 -0.00000 0.00000 2.04491 R26 2.64306 -0.00000 -0.00004 0.00003 -0.00001 2.64305 R27 2.04676 0.00000 -0.00000 0.00000 0.00000 2.04676 R28 2.60766 -0.00000 0.00004 -0.00003 0.00001 2.60767 R29 2.04514 -0.00000 0.00001 -0.00001 -0.00000 2.04514 R30 2.04846 -0.00000 -0.00001 -0.00000 -0.00001 2.04845 A1 1.93562 0.00000 0.00029 -0.00026 0.00003 1.93565 A2 1.96173 -0.00000 -0.00002 -0.00008 -0.00011 1.96162 A3 1.93636 0.00000 -0.00004 0.00010 0.00006 1.93642 A4 1.86518 -0.00000 -0.00001 -0.00003 -0.00005 1.86513 A5 1.87070 0.00000 -0.00003 0.00014 0.00011 1.87081 A6 1.89038 -0.00000 -0.00019 0.00014 -0.00005 1.89033 A7 2.09545 0.00003 0.00029 -0.00006 0.00022 2.09568 A8 2.10131 -0.00002 -0.00029 0.00007 -0.00022 2.10109 A9 2.08639 -0.00000 0.00000 -0.00001 -0.00000 2.08638 A10 2.09807 0.00000 -0.00004 0.00005 0.00000 2.09808 A11 2.09574 0.00000 -0.00005 0.00007 0.00002 2.09576 A12 2.08921 -0.00001 0.00010 -0.00012 -0.00002 2.08919 A13 2.09383 -0.00000 0.00002 -0.00002 -0.00000 2.09383 A14 2.09178 -0.00000 0.00006 -0.00007 -0.00001 2.09176 A15 2.09754 0.00000 -0.00008 0.00009 0.00001 2.09755 A16 2.09586 0.00000 0.00007 -0.00005 0.00002 2.09588 A17 2.09399 0.00000 -0.00009 0.00009 -0.00000 2.09399 A18 2.09330 -0.00000 0.00002 -0.00004 -0.00002 2.09328 A19 2.09447 -0.00000 -0.00011 0.00008 -0.00003 2.09444 A20 2.09640 -0.00001 -0.00002 -0.00008 -0.00010 2.09631 A21 2.09227 0.00001 0.00013 0.00000 0.00013 2.09240 A22 2.09775 0.00000 0.00005 -0.00004 0.00001 2.09776 A23 2.09844 -0.00001 -0.00009 -0.00005 -0.00015 2.09829 A24 2.08690 0.00001 0.00005 0.00010 0.00014 2.08705 A25 2.20021 -0.00001 -0.00005 -0.00001 -0.00006 2.20015 A26 2.00448 0.00001 0.00007 -0.00002 0.00005 2.00453 A27 2.07758 0.00000 0.00001 0.00003 0.00004 2.07761 A28 2.21700 0.00002 -0.00018 0.00024 0.00007 2.21707 A29 2.01358 -0.00001 -0.00004 -0.00003 -0.00007 2.01350 A30 2.05261 -0.00001 0.00022 -0.00021 0.00000 2.05261 A31 2.04221 -0.00001 0.00007 -0.00011 -0.00004 2.04217 A32 2.15573 0.00001 -0.00013 0.00015 0.00002 2.15575 A33 2.08524 0.00000 0.00006 -0.00004 0.00002 2.08526 A34 2.09936 -0.00000 -0.00006 0.00005 -0.00001 2.09935 A35 2.08911 0.00000 0.00002 -0.00001 0.00001 2.08912 A36 2.09472 -0.00000 0.00004 -0.00004 0.00000 2.09472 A37 2.08789 -0.00000 0.00003 -0.00003 0.00000 2.08789 A38 2.09592 0.00000 -0.00001 0.00002 0.00001 2.09593 A39 2.09938 -0.00000 -0.00002 0.00001 -0.00001 2.09937 A40 2.10613 0.00000 0.00001 0.00000 0.00001 2.10614 A41 2.09068 -0.00000 -0.00002 -0.00001 -0.00003 2.09065 A42 2.08637 0.00000 0.00001 0.00001 0.00002 2.08639 A43 2.09540 -0.00000 -0.00002 0.00002 -0.00001 2.09540 A44 2.09357 0.00000 0.00002 0.00000 0.00002 2.09359 A45 2.09421 -0.00000 -0.00000 -0.00002 -0.00002 2.09419 A46 2.09235 -0.00000 -0.00001 -0.00000 -0.00001 2.09233 A47 2.11676 0.00001 -0.00007 0.00011 0.00005 2.11681 A48 2.07407 -0.00000 0.00008 -0.00011 -0.00003 2.07404 D1 1.76956 0.00000 0.00010 -0.00006 0.00004 1.76961 D2 -1.36316 0.00000 0.00001 -0.00007 -0.00007 -1.36323 D3 -2.42689 -0.00000 0.00027 -0.00033 -0.00007 -2.42696 D4 0.72356 -0.00000 0.00017 -0.00035 -0.00018 0.72338 D5 -0.30737 -0.00001 -0.00003 -0.00013 -0.00016 -0.30753 D6 2.84309 -0.00001 -0.00012 -0.00015 -0.00027 2.84281 D7 2.24552 0.00000 0.00233 0.00014 0.00248 2.24800 D8 -0.84921 0.00000 0.00158 0.00021 0.00179 -0.84742 D9 0.10188 0.00001 0.00220 0.00042 0.00262 0.10450 D10 -2.99285 0.00001 0.00145 0.00049 0.00193 -2.99092 D11 -1.92161 0.00001 0.00244 0.00020 0.00264 -1.91896 D12 1.26685 0.00001 0.00169 0.00027 0.00196 1.26881 D13 -3.12926 0.00000 -0.00023 0.00011 -0.00013 -3.12938 D14 0.03155 -0.00000 -0.00035 0.00004 -0.00031 0.03124 D15 0.00355 0.00000 -0.00014 0.00012 -0.00002 0.00353 D16 -3.11883 -0.00000 -0.00026 0.00006 -0.00020 -3.11904 D17 3.12979 0.00000 0.00019 -0.00003 0.00016 3.12995 D18 -0.02635 0.00000 0.00047 -0.00024 0.00023 -0.02611 D19 -0.00298 0.00000 0.00009 -0.00005 0.00005 -0.00293 D20 3.12406 0.00000 0.00037 -0.00025 0.00012 3.12418 D21 -0.00041 -0.00000 0.00003 -0.00010 -0.00007 -0.00048 D22 -3.13212 -0.00000 0.00010 -0.00013 -0.00003 -3.13215 D23 3.12204 0.00000 0.00014 -0.00003 0.00011 3.12215 D24 -0.00967 0.00000 0.00022 -0.00006 0.00016 -0.00951 D25 -0.00331 0.00000 0.00014 -0.00001 0.00013 -0.00318 D26 -3.13561 0.00000 0.00026 -0.00015 0.00011 -3.13550 D27 3.12836 0.00000 0.00006 0.00003 0.00009 3.12845 D28 -0.00393 0.00000 0.00018 -0.00011 0.00007 -0.00386 D29 0.00388 -0.00000 -0.00018 0.00009 -0.00010 0.00378 D30 -3.12842 -0.00000 -0.00012 -0.00004 -0.00016 -3.12859 D31 3.13618 -0.00000 -0.00031 0.00023 -0.00008 3.13609 D32 0.00388 -0.00000 -0.00024 0.00010 -0.00015 0.00373 D33 -0.00071 -0.00000 0.00007 -0.00006 0.00001 -0.00070 D34 -3.12786 -0.00000 -0.00021 0.00015 -0.00006 -3.12792 D35 3.13161 0.00000 0.00000 0.00007 0.00007 3.13168 D36 0.00447 0.00000 -0.00027 0.00028 0.00000 0.00447 D37 -3.11566 -0.00000 -0.00014 -0.00032 -0.00046 -3.11612 D38 0.02694 -0.00000 -0.00027 -0.00015 -0.00042 0.02652 D39 -0.02270 0.00000 0.00065 -0.00040 0.00025 -0.02245 D40 3.11990 0.00000 0.00051 -0.00022 0.00029 3.12018 D41 -3.13241 -0.00001 0.00015 -0.00042 -0.00026 -3.13268 D42 0.00769 -0.00000 0.00008 -0.00022 -0.00013 0.00755 D43 0.00815 -0.00001 0.00030 -0.00060 -0.00030 0.00785 D44 -3.13493 -0.00001 0.00022 -0.00040 -0.00017 -3.13510 D45 3.13873 0.00001 -0.00015 0.00040 0.00025 3.13899 D46 -0.00161 0.00000 -0.00013 0.00032 0.00019 -0.00142 D47 -0.00143 0.00000 -0.00008 0.00021 0.00013 -0.00130 D48 3.14141 0.00000 -0.00007 0.00013 0.00007 3.14148 D49 -3.13974 -0.00001 0.00015 -0.00039 -0.00024 -3.13998 D50 0.00373 -0.00001 0.00029 -0.00049 -0.00020 0.00353 D51 0.00033 -0.00000 0.00008 -0.00019 -0.00011 0.00022 D52 -3.13939 -0.00000 0.00022 -0.00029 -0.00007 -3.13946 D53 0.00130 -0.00000 0.00003 -0.00011 -0.00008 0.00122 D54 -3.14060 -0.00000 -0.00003 -0.00005 -0.00008 -3.14069 D55 -3.14154 -0.00000 0.00002 -0.00003 -0.00002 -3.14156 D56 -0.00026 -0.00000 -0.00005 0.00003 -0.00002 -0.00028 D57 -0.00008 -0.00000 0.00002 -0.00001 0.00001 -0.00007 D58 3.14134 0.00000 0.00006 -0.00002 0.00004 3.14139 D59 -3.14136 -0.00000 0.00008 -0.00007 0.00001 -3.14135 D60 0.00006 0.00000 0.00013 -0.00008 0.00005 0.00011 D61 -0.00102 0.00000 -0.00002 0.00004 0.00001 -0.00101 D62 3.14066 0.00000 -0.00010 0.00013 0.00003 3.14069 D63 3.14074 0.00000 -0.00007 0.00004 -0.00002 3.14072 D64 -0.00076 0.00000 -0.00014 0.00014 -0.00001 -0.00076 D65 0.00088 0.00000 -0.00003 0.00006 0.00004 0.00092 D66 3.14064 0.00000 -0.00016 0.00016 0.00000 3.14064 D67 -3.14080 -0.00000 0.00005 -0.00003 0.00002 -3.14078 D68 -0.00104 0.00000 -0.00008 0.00006 -0.00002 -0.00106 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.004476 0.001800 NO RMS Displacement 0.001469 0.001200 NO Predicted change in Energy=-8.391471D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272181 -0.005443 -0.130332 2 6 0 0.124919 0.105523 1.365347 3 6 0 0.573806 -0.926070 2.190524 4 6 0 0.426150 -0.833078 3.570567 5 6 0 -0.169949 0.291079 4.131088 6 6 0 -0.616028 1.325944 3.312896 7 6 0 -0.469843 1.233998 1.935024 8 1 0 -0.808249 2.049922 1.304881 9 1 0 -1.069363 2.206881 3.749755 10 1 0 -0.279857 0.366163 5.205756 11 1 0 0.784530 -1.633130 4.206010 12 1 0 1.055837 -1.796876 1.758968 13 7 0 -1.015610 -0.391477 -0.762607 14 6 0 -1.588434 0.211568 -1.755308 15 6 0 -2.842797 -0.124869 -2.362070 16 6 0 -3.263867 0.671813 -3.443458 17 6 0 -4.463557 0.405137 -4.081848 18 6 0 -5.253045 -0.655204 -3.647534 19 6 0 -4.847152 -1.453795 -2.573428 20 6 0 -3.652559 -1.195479 -1.932810 21 1 0 -3.357743 -1.826376 -1.102091 22 1 0 -5.470685 -2.275024 -2.244742 23 1 0 -6.191869 -0.865942 -4.144824 24 1 0 -4.783792 1.019117 -4.913393 25 1 0 -2.643981 1.496132 -3.776471 26 1 0 -1.045324 1.061049 -2.159807 27 1 0 -1.484037 -1.182089 -0.329173 28 1 0 0.580013 0.934808 -0.588233 29 1 0 1.003733 -0.771274 -0.394721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507002 0.000000 3 C 2.514937 1.395207 0.000000 4 C 3.795436 2.415513 1.391031 0.000000 5 C 4.294544 2.787598 2.408405 1.390413 0.000000 6 C 3.797014 2.414824 2.783341 2.411203 1.392612 7 C 2.520418 1.397044 2.412547 2.783991 2.408678 8 H 2.729778 2.157579 3.398672 3.868948 3.389454 9 H 4.663602 3.395205 3.866082 3.392642 2.150502 10 H 5.377422 3.870467 3.389724 2.147200 1.082880 11 H 4.660014 3.395198 2.146281 1.082732 2.149238 12 H 2.718971 2.154220 1.084849 2.146463 3.389552 13 N 1.485665 2.464955 3.396030 4.588037 5.012912 14 C 2.479824 3.561644 4.641023 5.789195 6.055417 15 C 3.833798 4.770121 5.748149 6.810561 7.034076 16 C 4.892762 5.910090 7.001623 8.067061 8.190912 17 C 6.181446 7.128521 8.154127 9.165253 9.268247 18 C 6.581871 7.391223 8.252787 9.186178 9.340251 19 C 5.854401 6.531991 7.236057 8.120448 8.358909 20 C 4.479810 5.180712 5.910721 6.859617 7.149076 21 H 4.175699 4.685020 5.206625 6.094113 6.483195 22 H 6.527039 7.071812 7.617555 8.406526 8.679510 23 H 7.657712 8.438456 9.269014 10.164965 10.300143 24 H 7.034931 8.022011 9.107867 10.126781 10.179402 25 H 4.904392 6.003240 7.199045 8.296378 8.372722 26 H 2.644238 3.835259 5.049318 6.212096 6.398007 27 H 2.123285 2.667973 3.263302 4.356443 4.877600 28 H 1.090186 2.170553 3.344309 4.521583 4.821704 29 H 1.091590 2.153817 2.625318 4.007609 4.794692 6 7 8 9 10 6 C 0.000000 7 C 1.388652 0.000000 8 H 2.143179 1.085048 0.000000 9 H 1.082779 2.144568 2.463782 0.000000 10 H 2.148746 3.389236 4.281479 2.476187 0.000000 11 H 3.393425 3.866686 4.951603 4.288447 2.475800 12 H 3.868052 3.397778 4.298705 4.950735 4.282892 13 N 4.440599 3.196442 3.205922 5.207280 6.061082 14 C 5.279592 3.989380 3.654174 5.878471 7.084679 15 C 6.266465 5.093372 4.723942 6.777649 8.005108 16 C 7.286101 6.086928 5.520505 7.675584 9.154597 17 C 8.386513 7.269079 6.714420 8.723579 10.186483 18 C 8.595025 7.590327 7.183337 8.967419 10.205711 19 C 7.763901 6.834559 6.605304 8.225258 9.202616 20 C 6.564718 5.567061 5.394939 7.109184 8.048165 21 H 6.078341 5.189405 5.226769 6.711501 7.353199 22 H 8.211090 7.402168 7.283082 8.682920 9.456769 23 H 9.566188 8.609058 8.196641 9.899833 11.131187 24 H 9.226929 8.096736 7.452142 9.500415 11.095447 25 H 7.375681 6.116924 5.431089 7.721959 9.356619 26 H 5.495902 4.138687 3.610836 6.019670 7.437764 27 H 4.506477 3.463041 3.684117 5.319279 5.872187 28 H 4.099062 2.749280 2.598967 4.812146 5.884985 29 H 4.557233 3.408850 3.759132 5.508522 5.857193 11 12 13 14 15 11 H 0.000000 12 H 2.467476 0.000000 13 N 5.428570 3.553081 0.000000 14 C 6.676165 4.834889 1.295085 0.000000 15 C 7.653236 5.914212 2.442943 1.433449 0.000000 16 C 8.956375 7.198577 3.656803 2.422551 1.407623 17 C 10.019259 8.332329 4.851834 3.703592 2.421860 18 C 9.954236 8.386637 5.133051 4.214403 2.782619 19 C 8.815259 7.330255 4.369017 3.749933 2.414157 20 C 7.587121 6.013310 2.994878 2.504376 1.409320 21 H 6.735853 5.259869 2.767630 2.776755 2.178955 22 H 9.008438 7.671624 5.058871 4.636223 3.397459 23 H 10.908491 9.394182 6.201465 5.297399 3.865707 24 H 11.009275 9.303305 5.780829 4.564641 3.403735 25 H 9.234012 7.427896 3.911270 2.617133 2.160487 26 H 7.150567 5.285775 2.015659 1.086373 2.162919 27 H 5.090945 3.345035 1.016050 1.996758 2.663947 28 H 5.442510 3.632886 2.082174 2.566573 3.998129 29 H 4.685891 2.385990 2.087422 3.088123 4.368535 16 17 18 19 20 16 C 0.000000 17 C 1.384887 0.000000 18 C 2.399885 1.391489 0.000000 19 C 2.789614 2.424479 1.398642 0.000000 20 C 2.433088 2.799652 2.407017 1.379917 0.000000 21 H 3.425166 3.883481 3.382764 2.126497 1.083993 22 H 3.871797 3.401842 2.153836 1.082241 2.137359 23 H 3.380799 2.146316 1.083097 2.150144 3.383741 24 H 2.142778 1.082122 2.150801 3.405105 3.881752 25 H 1.083817 2.143451 3.384093 3.873415 3.414833 26 H 2.592528 3.976025 4.781607 4.577053 3.455592 27 H 4.037762 5.047712 5.049213 4.052289 2.697094 28 H 4.795507 6.158205 6.775841 6.253042 4.925512 29 H 5.439643 6.698515 7.052768 6.280562 4.922065 21 22 23 24 25 21 H 0.000000 22 H 2.443657 0.000000 23 H 4.267661 2.473041 0.000000 24 H 4.965528 4.294751 2.475243 0.000000 25 H 4.324445 4.955610 4.278153 2.469600 0.000000 26 H 3.847502 5.542600 5.842989 4.643289 2.314865 27 H 2.126801 4.556015 6.068182 6.062075 4.516879 28 H 4.836746 7.046843 7.858144 6.890900 4.568816 29 H 4.542696 6.899416 8.114736 7.557734 5.466551 26 27 28 29 26 H 0.000000 27 H 2.928372 0.000000 28 H 2.264399 2.967940 0.000000 29 H 3.266738 2.522314 1.768532 0.000000 Stoichiometry C14H14N(1+) Framework group C1[X(C14H14N)] Deg. of freedom 81 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 -1.292498 -1.337999 -0.850527 2 6 0 -2.438577 -0.539267 -0.285208 3 6 0 -3.308957 0.136611 -1.140911 4 6 0 -4.359132 0.886567 -0.621616 5 6 0 -4.543783 0.963451 0.754335 6 6 0 -3.680918 0.287469 1.613336 7 6 0 -2.631740 -0.460962 1.096200 8 1 0 -1.971263 -0.995251 1.771207 9 1 0 -3.831552 0.337256 2.684430 10 1 0 -5.364637 1.542611 1.158562 11 1 0 -5.036315 1.401577 -1.291315 12 1 0 -3.179677 0.064801 -2.215632 13 7 0 -0.015701 -0.587055 -0.736199 14 6 0 1.088151 -1.033302 -0.226672 15 6 0 2.322002 -0.318618 -0.079648 16 6 0 3.400088 -1.016355 0.496802 17 6 0 4.624390 -0.392111 0.668023 18 6 0 4.783748 0.931115 0.268122 19 6 0 3.720414 1.636361 -0.304719 20 6 0 2.497701 1.021186 -0.479948 21 1 0 1.687029 1.586607 -0.925090 22 1 0 3.857033 2.665387 -0.610803 23 1 0 5.740085 1.421890 0.401008 24 1 0 5.451283 -0.931762 1.110757 25 1 0 3.268910 -2.046804 0.806038 26 1 0 1.057870 -2.062190 0.120715 27 1 0 -0.055312 0.374637 -1.061681 28 1 0 -1.149938 -2.285317 -0.330170 29 1 0 -1.448944 -1.548933 -1.910055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6720240 0.2252055 0.2210687 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 850.3369683305 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.00D-06 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269292/Gau-37706.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000326 0.000016 -0.000024 Ang= 0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -596.613280056 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0044 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 0.000016674 -0.000005948 -0.000007883 2 6 0.000006689 -0.000005268 -0.000000292 3 6 -0.000009112 0.000007813 -0.000026837 4 6 -0.000009122 0.000014347 0.000025685 5 6 0.000012154 -0.000026953 0.000006118 6 6 -0.000003902 0.000010612 -0.000026485 7 6 -0.000006981 0.000007068 0.000020812 8 1 0.000005134 -0.000001672 0.000001519 9 1 0.000001897 -0.000001157 0.000003393 10 1 -0.000003737 0.000005951 -0.000001471 11 1 0.000000885 -0.000002686 -0.000004784 12 1 0.000003523 -0.000001856 0.000005619 13 7 -0.000025454 -0.000021274 0.000009373 14 6 0.000005947 -0.000003982 -0.000006419 15 6 0.000015674 -0.000003574 0.000006874 16 6 -0.000004469 0.000006600 0.000002626 17 6 0.000000035 0.000001820 -0.000001070 18 6 0.000000352 0.000000322 -0.000003776 19 6 0.000001467 0.000000682 0.000001562 20 6 -0.000002083 0.000005903 0.000002235 21 1 0.000003850 -0.000004234 -0.000002881 22 1 0.000000263 0.000000442 -0.000000724 23 1 -0.000001290 0.000002225 0.000001207 24 1 0.000001459 -0.000000799 -0.000000934 25 1 0.000001660 -0.000002219 -0.000002228 26 1 -0.000006914 -0.000010161 0.000000700 27 1 0.000004226 0.000023685 -0.000006703 28 1 -0.000004813 0.000001480 0.000006890 29 1 -0.000004012 0.000002830 -0.000002124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026953 RMS 0.000009210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023558 RMS 0.000004619 Search for a local minimum. Step number 12 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -9.77D-08 DEPred=-8.39D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 5.73D-03 DXMaxT set to 1.88D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.00203 0.00718 0.01521 0.01576 Eigenvalues --- 0.01838 0.01966 0.02105 0.02135 0.02147 Eigenvalues --- 0.02158 0.02188 0.02193 0.02201 0.02203 Eigenvalues --- 0.02209 0.02214 0.02226 0.02243 0.02252 Eigenvalues --- 0.02260 0.02268 0.02433 0.02806 0.05136 Eigenvalues --- 0.06440 0.09730 0.13173 0.15325 0.15781 Eigenvalues --- 0.15992 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16021 0.16062 0.16298 Eigenvalues --- 0.21232 0.21927 0.22001 0.22014 0.22016 Eigenvalues --- 0.22116 0.22338 0.23408 0.23475 0.23958 Eigenvalues --- 0.25090 0.31083 0.34100 0.34257 0.34410 Eigenvalues --- 0.34530 0.34995 0.35278 0.35455 0.35530 Eigenvalues --- 0.35570 0.35583 0.35606 0.35688 0.35704 Eigenvalues --- 0.35729 0.40062 0.40970 0.41305 0.42213 Eigenvalues --- 0.42490 0.42590 0.45105 0.45607 0.46555 Eigenvalues --- 0.46867 0.47175 0.47328 0.48782 0.50082 Eigenvalues --- 0.68190 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-5.85573089D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.84589 -0.86526 -0.03934 0.07210 -0.01338 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00048878 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84782 0.00000 -0.00014 0.00012 -0.00002 2.84780 R2 2.80750 0.00001 0.00001 0.00002 0.00003 2.80753 R3 2.06015 -0.00000 0.00001 -0.00001 -0.00000 2.06015 R4 2.06281 -0.00000 0.00003 -0.00004 -0.00000 2.06280 R5 2.63656 -0.00001 -0.00016 0.00007 -0.00009 2.63647 R6 2.64003 0.00001 0.00017 -0.00006 0.00010 2.64013 R7 2.62867 0.00002 0.00014 -0.00004 0.00009 2.62876 R8 2.05007 0.00000 0.00001 -0.00000 0.00000 2.05007 R9 2.62750 -0.00001 -0.00015 0.00006 -0.00009 2.62741 R10 2.04607 -0.00000 -0.00000 0.00000 -0.00000 2.04606 R11 2.63166 0.00001 0.00018 -0.00008 0.00010 2.63176 R12 2.04635 -0.00000 0.00001 -0.00001 -0.00000 2.04634 R13 2.62417 -0.00001 -0.00016 0.00006 -0.00010 2.62407 R14 2.04616 -0.00000 -0.00001 0.00001 -0.00000 2.04615 R15 2.05044 -0.00000 0.00001 -0.00002 -0.00001 2.05044 R16 2.44736 -0.00001 0.00003 -0.00004 -0.00000 2.44735 R17 1.92006 -0.00002 -0.00004 0.00000 -0.00004 1.92002 R18 2.70883 -0.00002 0.00004 -0.00008 -0.00004 2.70878 R19 2.05295 -0.00001 -0.00002 -0.00001 -0.00003 2.05292 R20 2.66002 0.00000 -0.00001 0.00002 0.00001 2.66003 R21 2.66323 -0.00000 0.00001 -0.00002 -0.00001 2.66322 R22 2.61706 -0.00000 0.00000 -0.00000 0.00000 2.61706 R23 2.04812 -0.00000 -0.00001 0.00001 -0.00000 2.04811 R24 2.62953 -0.00000 -0.00001 0.00001 0.00000 2.62953 R25 2.04491 -0.00000 0.00000 -0.00000 -0.00000 2.04491 R26 2.64305 0.00000 -0.00000 0.00001 0.00001 2.64306 R27 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R28 2.60767 -0.00000 -0.00000 0.00000 0.00000 2.60767 R29 2.04514 -0.00000 -0.00000 0.00000 -0.00000 2.04514 R30 2.04845 0.00000 -0.00001 0.00001 0.00000 2.04845 A1 1.93565 -0.00000 -0.00002 0.00001 -0.00001 1.93564 A2 1.96162 -0.00000 -0.00010 0.00004 -0.00005 1.96157 A3 1.93642 0.00000 0.00004 0.00000 0.00004 1.93646 A4 1.86513 0.00000 -0.00006 0.00007 0.00000 1.86514 A5 1.87081 -0.00000 0.00014 -0.00014 -0.00000 1.87081 A6 1.89033 0.00000 0.00001 0.00001 0.00002 1.89035 A7 2.09568 -0.00001 0.00012 -0.00007 0.00005 2.09572 A8 2.10109 0.00001 -0.00011 0.00009 -0.00002 2.10107 A9 2.08638 -0.00000 -0.00001 -0.00001 -0.00002 2.08636 A10 2.09808 0.00000 0.00002 -0.00000 0.00002 2.09810 A11 2.09576 0.00000 0.00003 0.00002 0.00005 2.09581 A12 2.08919 -0.00001 -0.00005 -0.00001 -0.00007 2.08913 A13 2.09383 -0.00000 -0.00001 0.00001 -0.00000 2.09382 A14 2.09176 -0.00001 -0.00003 -0.00003 -0.00006 2.09171 A15 2.09755 0.00001 0.00004 0.00002 0.00006 2.09761 A16 2.09588 -0.00000 0.00000 -0.00001 -0.00001 2.09587 A17 2.09399 0.00001 0.00002 0.00004 0.00007 2.09406 A18 2.09328 -0.00001 -0.00003 -0.00003 -0.00006 2.09322 A19 2.09444 0.00000 -0.00000 0.00001 0.00000 2.09445 A20 2.09631 -0.00001 -0.00009 0.00002 -0.00007 2.09623 A21 2.09240 0.00000 0.00010 -0.00003 0.00007 2.09247 A22 2.09776 0.00000 -0.00000 0.00001 0.00001 2.09777 A23 2.09829 -0.00000 -0.00009 0.00003 -0.00006 2.09823 A24 2.08705 -0.00000 0.00009 -0.00004 0.00005 2.08709 A25 2.20015 -0.00001 -0.00008 0.00003 -0.00005 2.20010 A26 2.00453 0.00001 0.00009 -0.00004 0.00005 2.00458 A27 2.07761 -0.00000 -0.00000 0.00000 0.00000 2.07762 A28 2.21707 -0.00000 0.00011 -0.00011 0.00000 2.21707 A29 2.01350 0.00000 -0.00008 0.00010 0.00002 2.01352 A30 2.05261 -0.00000 -0.00004 0.00001 -0.00002 2.05259 A31 2.04217 -0.00000 -0.00006 0.00005 -0.00001 2.04217 A32 2.15575 -0.00000 0.00006 -0.00006 -0.00000 2.15575 A33 2.08526 0.00000 0.00000 0.00000 0.00001 2.08527 A34 2.09935 0.00000 -0.00000 0.00000 -0.00000 2.09934 A35 2.08912 0.00000 0.00000 -0.00000 0.00000 2.08912 A36 2.09472 -0.00000 -0.00000 -0.00000 -0.00000 2.09472 A37 2.08789 -0.00000 -0.00000 -0.00000 -0.00001 2.08788 A38 2.09593 0.00000 0.00001 -0.00001 0.00001 2.09594 A39 2.09937 0.00000 -0.00001 0.00001 -0.00000 2.09937 A40 2.10614 -0.00000 0.00001 -0.00001 0.00000 2.10614 A41 2.09065 0.00000 -0.00003 0.00002 -0.00001 2.09064 A42 2.08639 0.00000 0.00002 -0.00001 0.00001 2.08640 A43 2.09540 0.00000 -0.00000 0.00001 0.00001 2.09540 A44 2.09359 -0.00000 0.00002 -0.00001 0.00000 2.09360 A45 2.09419 -0.00000 -0.00001 0.00000 -0.00001 2.09418 A46 2.09233 -0.00000 -0.00000 -0.00001 -0.00001 2.09232 A47 2.11681 -0.00000 0.00006 -0.00006 0.00000 2.11681 A48 2.07404 0.00000 -0.00006 0.00006 0.00001 2.07405 D1 1.76961 -0.00000 -0.00017 -0.00021 -0.00038 1.76922 D2 -1.36323 -0.00000 -0.00020 -0.00014 -0.00034 -1.36357 D3 -2.42696 -0.00000 -0.00032 -0.00010 -0.00042 -2.42738 D4 0.72338 -0.00000 -0.00036 -0.00002 -0.00038 0.72301 D5 -0.30753 -0.00000 -0.00035 -0.00005 -0.00040 -0.30793 D6 2.84281 0.00000 -0.00039 0.00003 -0.00036 2.84246 D7 2.24800 0.00000 0.00118 0.00002 0.00120 2.24920 D8 -0.84742 0.00000 0.00089 0.00020 0.00109 -0.84632 D9 0.10450 0.00000 0.00134 -0.00007 0.00127 0.10577 D10 -2.99092 0.00001 0.00105 0.00011 0.00116 -2.98976 D11 -1.91896 0.00000 0.00130 -0.00006 0.00124 -1.91772 D12 1.26881 0.00000 0.00101 0.00013 0.00113 1.26994 D13 -3.12938 0.00000 -0.00010 0.00016 0.00006 -3.12933 D14 0.03124 0.00000 -0.00013 0.00021 0.00007 0.03131 D15 0.00353 0.00000 -0.00007 0.00009 0.00001 0.00354 D16 -3.11904 0.00000 -0.00010 0.00013 0.00003 -3.11901 D17 3.12995 -0.00000 0.00006 -0.00012 -0.00006 3.12989 D18 -0.02611 -0.00000 0.00008 -0.00017 -0.00009 -0.02621 D19 -0.00293 -0.00000 0.00003 -0.00004 -0.00001 -0.00295 D20 3.12418 -0.00000 0.00005 -0.00010 -0.00005 3.12413 D21 -0.00048 0.00000 0.00006 -0.00006 -0.00000 -0.00049 D22 -3.13215 0.00000 -0.00001 0.00002 0.00001 -3.13214 D23 3.12215 -0.00000 0.00009 -0.00011 -0.00001 3.12214 D24 -0.00951 -0.00000 0.00002 -0.00002 -0.00000 -0.00951 D25 -0.00318 -0.00000 -0.00001 -0.00000 -0.00001 -0.00319 D26 -3.13550 -0.00000 -0.00002 0.00004 0.00002 -3.13548 D27 3.12845 -0.00000 0.00007 -0.00009 -0.00002 3.12843 D28 -0.00386 -0.00000 0.00005 -0.00004 0.00001 -0.00386 D29 0.00378 0.00000 -0.00004 0.00005 0.00001 0.00379 D30 -3.12859 0.00000 -0.00008 0.00010 0.00002 -3.12857 D31 3.13609 0.00000 -0.00002 0.00000 -0.00002 3.13608 D32 0.00373 0.00000 -0.00007 0.00006 -0.00001 0.00372 D33 -0.00070 -0.00000 0.00003 -0.00003 0.00000 -0.00070 D34 -3.12792 0.00000 0.00001 0.00003 0.00004 -3.12788 D35 3.13168 -0.00000 0.00007 -0.00008 -0.00001 3.13167 D36 0.00447 0.00000 0.00005 -0.00002 0.00003 0.00450 D37 -3.11612 0.00000 -0.00011 0.00004 -0.00007 -3.11619 D38 0.02652 -0.00000 -0.00016 -0.00011 -0.00027 0.02625 D39 -0.02245 -0.00000 0.00019 -0.00015 0.00004 -0.02241 D40 3.12018 -0.00000 0.00014 -0.00030 -0.00016 3.12003 D41 -3.13268 -0.00001 -0.00072 -0.00024 -0.00096 -3.13363 D42 0.00755 -0.00001 -0.00046 -0.00033 -0.00079 0.00676 D43 0.00785 -0.00001 -0.00067 -0.00008 -0.00076 0.00709 D44 -3.13510 -0.00000 -0.00041 -0.00018 -0.00059 -3.13570 D45 3.13899 0.00000 0.00044 -0.00020 0.00023 3.13922 D46 -0.00142 0.00000 0.00036 -0.00009 0.00027 -0.00115 D47 -0.00130 0.00000 0.00018 -0.00011 0.00007 -0.00123 D48 3.14148 0.00000 0.00011 -0.00000 0.00011 3.14159 D49 -3.13998 -0.00000 -0.00042 0.00021 -0.00021 -3.14019 D50 0.00353 -0.00000 -0.00049 0.00004 -0.00045 0.00308 D51 0.00022 0.00000 -0.00015 0.00011 -0.00004 0.00018 D52 -3.13946 -0.00000 -0.00022 -0.00006 -0.00028 -3.13974 D53 0.00122 0.00000 -0.00009 0.00006 -0.00003 0.00120 D54 -3.14069 0.00000 -0.00009 0.00009 -0.00000 -3.14069 D55 -3.14156 -0.00000 -0.00001 -0.00005 -0.00006 3.14156 D56 -0.00028 -0.00000 -0.00002 -0.00002 -0.00004 -0.00032 D57 -0.00007 -0.00000 -0.00004 -0.00001 -0.00005 -0.00012 D58 3.14139 -0.00000 0.00001 -0.00004 -0.00003 3.14135 D59 -3.14135 -0.00000 -0.00003 -0.00004 -0.00008 -3.14142 D60 0.00011 -0.00000 0.00001 -0.00007 -0.00006 0.00005 D61 -0.00101 0.00000 0.00007 0.00001 0.00008 -0.00093 D62 3.14069 0.00000 0.00011 0.00001 0.00013 3.14082 D63 3.14072 0.00000 0.00002 0.00004 0.00006 3.14078 D64 -0.00076 0.00000 0.00006 0.00005 0.00011 -0.00065 D65 0.00092 -0.00000 0.00003 -0.00006 -0.00003 0.00089 D66 3.14064 0.00000 0.00009 0.00010 0.00020 3.14084 D67 -3.14078 -0.00000 -0.00001 -0.00007 -0.00008 -3.14086 D68 -0.00106 0.00000 0.00005 0.00010 0.00015 -0.00091 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001721 0.001800 YES RMS Displacement 0.000489 0.001200 YES Predicted change in Energy=-2.800618D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.507 -DE/DX = 0.0 ! ! R2 R(1,13) 1.4857 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3952 -DE/DX = 0.0 ! ! R6 R(2,7) 1.397 -DE/DX = 0.0 ! ! R7 R(3,4) 1.391 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0848 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3904 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0827 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3926 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0829 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3887 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0828 -DE/DX = 0.0 ! ! R15 R(7,8) 1.085 -DE/DX = 0.0 ! ! R16 R(13,14) 1.2951 -DE/DX = 0.0 ! ! R17 R(13,27) 1.0161 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4334 -DE/DX = 0.0 ! ! R19 R(14,26) 1.0864 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4076 -DE/DX = 0.0 ! ! R21 R(15,20) 1.4093 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3849 -DE/DX = 0.0 ! ! R23 R(16,25) 1.0838 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3915 -DE/DX = 0.0 ! ! R25 R(17,24) 1.0821 -DE/DX = 0.0 ! ! R26 R(18,19) 1.3986 -DE/DX = 0.0 ! ! R27 R(18,23) 1.0831 -DE/DX = 0.0 ! ! R28 R(19,20) 1.3799 -DE/DX = 0.0 ! ! R29 R(19,22) 1.0822 -DE/DX = 0.0 ! ! R30 R(20,21) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.9048 -DE/DX = 0.0 ! ! A2 A(2,1,28) 112.3927 -DE/DX = 0.0 ! ! A3 A(2,1,29) 110.9488 -DE/DX = 0.0 ! ! A4 A(13,1,28) 106.8643 -DE/DX = 0.0 ! ! A5 A(13,1,29) 107.1897 -DE/DX = 0.0 ! ! A6 A(28,1,29) 108.3077 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.0735 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.3837 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.5409 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.2109 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.0783 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.7019 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.9674 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8493 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1809 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0851 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.9768 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.936 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0026 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1095 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.8858 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.1926 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.2234 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5789 -DE/DX = 0.0 ! ! A25 A(1,13,14) 126.0592 -DE/DX = 0.0 ! ! A26 A(1,13,27) 114.8511 -DE/DX = 0.0 ! ! A27 A(14,13,27) 119.0384 -DE/DX = 0.0 ! ! A28 A(13,14,15) 127.0287 -DE/DX = 0.0 ! ! A29 A(13,14,26) 115.3652 -DE/DX = 0.0 ! ! A30 A(15,14,26) 117.6061 -DE/DX = 0.0 ! ! A31 A(14,15,16) 117.0078 -DE/DX = 0.0 ! ! A32 A(14,15,20) 123.5154 -DE/DX = 0.0 ! ! A33 A(16,15,20) 119.4768 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.2836 -DE/DX = 0.0 ! ! A35 A(15,16,25) 119.6976 -DE/DX = 0.0 ! ! A36 A(17,16,25) 120.0187 -DE/DX = 0.0 ! ! A37 A(16,17,18) 119.6271 -DE/DX = 0.0 ! ! A38 A(16,17,24) 120.0879 -DE/DX = 0.0 ! ! A39 A(18,17,24) 120.285 -DE/DX = 0.0 ! ! A40 A(17,18,19) 120.6731 -DE/DX = 0.0 ! ! A41 A(17,18,23) 119.7854 -DE/DX = 0.0 ! ! A42 A(19,18,23) 119.5415 -DE/DX = 0.0 ! ! A43 A(18,19,20) 120.0575 -DE/DX = 0.0 ! ! A44 A(18,19,22) 119.954 -DE/DX = 0.0 ! ! A45 A(20,19,22) 119.9885 -DE/DX = 0.0 ! ! A46 A(15,20,19) 119.8819 -DE/DX = 0.0 ! ! A47 A(15,20,21) 121.2843 -DE/DX = 0.0 ! ! A48 A(19,20,21) 118.8337 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 101.391 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -78.1075 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -139.0546 -DE/DX = 0.0 ! ! D4 D(28,1,2,7) 41.4469 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) -17.6202 -DE/DX = 0.0 ! ! D6 D(29,1,2,7) 162.8813 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 128.8008 -DE/DX = 0.0 ! ! D8 D(2,1,13,27) -48.5533 -DE/DX = 0.0 ! ! D9 D(28,1,13,14) 5.9872 -DE/DX = 0.0 ! ! D10 D(28,1,13,27) -171.367 -DE/DX = 0.0 ! ! D11 D(29,1,13,14) -109.9486 -DE/DX = 0.0 ! ! D12 D(29,1,13,27) 72.6973 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.3005 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 1.7897 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) 0.2022 -DE/DX = 0.0 ! ! D16 D(7,2,3,12) -178.7076 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) 179.333 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) -1.4963 -DE/DX = 0.0 ! ! D19 D(3,2,7,6) -0.1681 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) 179.0026 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.0277 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) -179.459 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) 178.8862 -DE/DX = 0.0 ! ! D24 D(12,3,4,11) -0.545 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.1824 -DE/DX = 0.0 ! ! D26 D(3,4,5,10) -179.6507 -DE/DX = 0.0 ! ! D27 D(11,4,5,6) 179.247 -DE/DX = 0.0 ! ! D28 D(11,4,5,10) -0.2213 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.2165 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) -179.2548 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) 179.685 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) 0.2137 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) -0.0404 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) -179.2164 -DE/DX = 0.0 ! ! D35 D(9,6,7,2) 179.432 -DE/DX = 0.0 ! ! D36 D(9,6,7,8) 0.256 -DE/DX = 0.0 ! ! D37 D(1,13,14,15) -178.5404 -DE/DX = 0.0 ! ! D38 D(1,13,14,26) 1.5195 -DE/DX = 0.0 ! ! D39 D(27,13,14,15) -1.2865 -DE/DX = 0.0 ! ! D40 D(27,13,14,26) 178.7734 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) -179.4891 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) 0.4328 -DE/DX = 0.0 ! ! D43 D(26,14,15,16) 0.4498 -DE/DX = 0.0 ! ! D44 D(26,14,15,20) -179.6282 -DE/DX = 0.0 ! ! D45 D(14,15,16,17) 179.8507 -DE/DX = 0.0 ! ! D46 D(14,15,16,25) -0.0814 -DE/DX = 0.0 ! ! D47 D(20,15,16,17) -0.0745 -DE/DX = 0.0 ! ! D48 D(20,15,16,25) 179.9934 -DE/DX = 0.0 ! ! D49 D(14,15,20,19) -179.9075 -DE/DX = 0.0 ! ! D50 D(14,15,20,21) 0.2023 -DE/DX = 0.0 ! ! D51 D(16,15,20,19) 0.0126 -DE/DX = 0.0 ! ! D52 D(16,15,20,21) -179.8776 -DE/DX = 0.0 ! ! D53 D(15,16,17,18) 0.07 -DE/DX = 0.0 ! ! D54 D(15,16,17,24) -179.9481 -DE/DX = 0.0 ! ! D55 D(25,16,17,18) 180.0019 -DE/DX = 0.0 ! ! D56 D(25,16,17,24) -0.0162 -DE/DX = 0.0 ! ! D57 D(16,17,18,19) -0.004 -DE/DX = 0.0 ! ! D58 D(16,17,18,23) 179.9881 -DE/DX = 0.0 ! ! D59 D(24,17,18,19) -179.9859 -DE/DX = 0.0 ! ! D60 D(24,17,18,23) 0.0062 -DE/DX = 0.0 ! ! D61 D(17,18,19,20) -0.0579 -DE/DX = 0.0 ! ! D62 D(17,18,19,22) 179.9484 -DE/DX = 0.0 ! ! D63 D(23,18,19,20) 179.9499 -DE/DX = 0.0 ! ! D64 D(23,18,19,22) -0.0437 -DE/DX = 0.0 ! ! D65 D(18,19,20,15) 0.0527 -DE/DX = 0.0 ! ! D66 D(18,19,20,21) 179.9457 -DE/DX = 0.0 ! ! D67 D(22,19,20,15) -179.9536 -DE/DX = 0.0 ! ! D68 D(22,19,20,21) -0.0607 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272181 -0.005443 -0.130332 2 6 0 0.124919 0.105523 1.365347 3 6 0 0.573806 -0.926070 2.190524 4 6 0 0.426150 -0.833078 3.570567 5 6 0 -0.169949 0.291079 4.131088 6 6 0 -0.616028 1.325944 3.312896 7 6 0 -0.469843 1.233998 1.935024 8 1 0 -0.808249 2.049922 1.304881 9 1 0 -1.069363 2.206881 3.749755 10 1 0 -0.279857 0.366163 5.205756 11 1 0 0.784530 -1.633130 4.206010 12 1 0 1.055837 -1.796876 1.758968 13 7 0 -1.015610 -0.391477 -0.762607 14 6 0 -1.588434 0.211568 -1.755308 15 6 0 -2.842797 -0.124869 -2.362070 16 6 0 -3.263867 0.671813 -3.443458 17 6 0 -4.463557 0.405137 -4.081848 18 6 0 -5.253045 -0.655204 -3.647534 19 6 0 -4.847152 -1.453795 -2.573428 20 6 0 -3.652559 -1.195479 -1.932810 21 1 0 -3.357743 -1.826376 -1.102091 22 1 0 -5.470685 -2.275024 -2.244742 23 1 0 -6.191869 -0.865942 -4.144824 24 1 0 -4.783792 1.019117 -4.913393 25 1 0 -2.643981 1.496132 -3.776471 26 1 0 -1.045324 1.061049 -2.159807 27 1 0 -1.484037 -1.182089 -0.329173 28 1 0 0.580013 0.934808 -0.588233 29 1 0 1.003733 -0.771274 -0.394721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507002 0.000000 3 C 2.514937 1.395207 0.000000 4 C 3.795436 2.415513 1.391031 0.000000 5 C 4.294544 2.787598 2.408405 1.390413 0.000000 6 C 3.797014 2.414824 2.783341 2.411203 1.392612 7 C 2.520418 1.397044 2.412547 2.783991 2.408678 8 H 2.729778 2.157579 3.398672 3.868948 3.389454 9 H 4.663602 3.395205 3.866082 3.392642 2.150502 10 H 5.377422 3.870467 3.389724 2.147200 1.082880 11 H 4.660014 3.395198 2.146281 1.082732 2.149238 12 H 2.718971 2.154220 1.084849 2.146463 3.389552 13 N 1.485665 2.464955 3.396030 4.588037 5.012912 14 C 2.479824 3.561644 4.641023 5.789195 6.055417 15 C 3.833798 4.770121 5.748149 6.810561 7.034076 16 C 4.892762 5.910090 7.001623 8.067061 8.190912 17 C 6.181446 7.128521 8.154127 9.165253 9.268247 18 C 6.581871 7.391223 8.252787 9.186178 9.340251 19 C 5.854401 6.531991 7.236057 8.120448 8.358909 20 C 4.479810 5.180712 5.910721 6.859617 7.149076 21 H 4.175699 4.685020 5.206625 6.094113 6.483195 22 H 6.527039 7.071812 7.617555 8.406526 8.679510 23 H 7.657712 8.438456 9.269014 10.164965 10.300143 24 H 7.034931 8.022011 9.107867 10.126781 10.179402 25 H 4.904392 6.003240 7.199045 8.296378 8.372722 26 H 2.644238 3.835259 5.049318 6.212096 6.398007 27 H 2.123285 2.667973 3.263302 4.356443 4.877600 28 H 1.090186 2.170553 3.344309 4.521583 4.821704 29 H 1.091590 2.153817 2.625318 4.007609 4.794692 6 7 8 9 10 6 C 0.000000 7 C 1.388652 0.000000 8 H 2.143179 1.085048 0.000000 9 H 1.082779 2.144568 2.463782 0.000000 10 H 2.148746 3.389236 4.281479 2.476187 0.000000 11 H 3.393425 3.866686 4.951603 4.288447 2.475800 12 H 3.868052 3.397778 4.298705 4.950735 4.282892 13 N 4.440599 3.196442 3.205922 5.207280 6.061082 14 C 5.279592 3.989380 3.654174 5.878471 7.084679 15 C 6.266465 5.093372 4.723942 6.777649 8.005108 16 C 7.286101 6.086928 5.520505 7.675584 9.154597 17 C 8.386513 7.269079 6.714420 8.723579 10.186483 18 C 8.595025 7.590327 7.183337 8.967419 10.205711 19 C 7.763901 6.834559 6.605304 8.225258 9.202616 20 C 6.564718 5.567061 5.394939 7.109184 8.048165 21 H 6.078341 5.189405 5.226769 6.711501 7.353199 22 H 8.211090 7.402168 7.283082 8.682920 9.456769 23 H 9.566188 8.609058 8.196641 9.899833 11.131187 24 H 9.226929 8.096736 7.452142 9.500415 11.095447 25 H 7.375681 6.116924 5.431089 7.721959 9.356619 26 H 5.495902 4.138687 3.610836 6.019670 7.437764 27 H 4.506477 3.463041 3.684117 5.319279 5.872187 28 H 4.099062 2.749280 2.598967 4.812146 5.884985 29 H 4.557233 3.408850 3.759132 5.508522 5.857193 11 12 13 14 15 11 H 0.000000 12 H 2.467476 0.000000 13 N 5.428570 3.553081 0.000000 14 C 6.676165 4.834889 1.295085 0.000000 15 C 7.653236 5.914212 2.442943 1.433449 0.000000 16 C 8.956375 7.198577 3.656803 2.422551 1.407623 17 C 10.019259 8.332329 4.851834 3.703592 2.421860 18 C 9.954236 8.386637 5.133051 4.214403 2.782619 19 C 8.815259 7.330255 4.369017 3.749933 2.414157 20 C 7.587121 6.013310 2.994878 2.504376 1.409320 21 H 6.735853 5.259869 2.767630 2.776755 2.178955 22 H 9.008438 7.671624 5.058871 4.636223 3.397459 23 H 10.908491 9.394182 6.201465 5.297399 3.865707 24 H 11.009275 9.303305 5.780829 4.564641 3.403735 25 H 9.234012 7.427896 3.911270 2.617133 2.160487 26 H 7.150567 5.285775 2.015659 1.086373 2.162919 27 H 5.090945 3.345035 1.016050 1.996758 2.663947 28 H 5.442510 3.632886 2.082174 2.566573 3.998129 29 H 4.685891 2.385990 2.087422 3.088123 4.368535 16 17 18 19 20 16 C 0.000000 17 C 1.384887 0.000000 18 C 2.399885 1.391489 0.000000 19 C 2.789614 2.424479 1.398642 0.000000 20 C 2.433088 2.799652 2.407017 1.379917 0.000000 21 H 3.425166 3.883481 3.382764 2.126497 1.083993 22 H 3.871797 3.401842 2.153836 1.082241 2.137359 23 H 3.380799 2.146316 1.083097 2.150144 3.383741 24 H 2.142778 1.082122 2.150801 3.405105 3.881752 25 H 1.083817 2.143451 3.384093 3.873415 3.414833 26 H 2.592528 3.976025 4.781607 4.577053 3.455592 27 H 4.037762 5.047712 5.049213 4.052289 2.697094 28 H 4.795507 6.158205 6.775841 6.253042 4.925512 29 H 5.439643 6.698515 7.052768 6.280562 4.922065 21 22 23 24 25 21 H 0.000000 22 H 2.443657 0.000000 23 H 4.267661 2.473041 0.000000 24 H 4.965528 4.294751 2.475243 0.000000 25 H 4.324445 4.955610 4.278153 2.469600 0.000000 26 H 3.847502 5.542600 5.842989 4.643289 2.314865 27 H 2.126801 4.556015 6.068182 6.062075 4.516879 28 H 4.836746 7.046843 7.858144 6.890900 4.568816 29 H 4.542696 6.899416 8.114736 7.557734 5.466551 26 27 28 29 26 H 0.000000 27 H 2.928372 0.000000 28 H 2.264399 2.967940 0.000000 29 H 3.266738 2.522314 1.768532 0.000000 Stoichiometry C14H14N(1+) Framework group C1[X(C14H14N)] Deg. of freedom 81 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 -1.292498 -1.337999 -0.850527 2 6 0 -2.438577 -0.539267 -0.285208 3 6 0 -3.308957 0.136611 -1.140911 4 6 0 -4.359132 0.886567 -0.621616 5 6 0 -4.543783 0.963451 0.754335 6 6 0 -3.680918 0.287469 1.613336 7 6 0 -2.631740 -0.460962 1.096200 8 1 0 -1.971263 -0.995251 1.771207 9 1 0 -3.831552 0.337256 2.684430 10 1 0 -5.364637 1.542611 1.158562 11 1 0 -5.036315 1.401577 -1.291315 12 1 0 -3.179677 0.064801 -2.215632 13 7 0 -0.015701 -0.587055 -0.736199 14 6 0 1.088151 -1.033302 -0.226672 15 6 0 2.322002 -0.318618 -0.079648 16 6 0 3.400088 -1.016355 0.496802 17 6 0 4.624390 -0.392111 0.668023 18 6 0 4.783748 0.931115 0.268122 19 6 0 3.720414 1.636361 -0.304719 20 6 0 2.497701 1.021186 -0.479948 21 1 0 1.687029 1.586607 -0.925090 22 1 0 3.857033 2.665387 -0.610803 23 1 0 5.740085 1.421890 0.401008 24 1 0 5.451283 -0.931762 1.110757 25 1 0 3.268910 -2.046804 0.806038 26 1 0 1.057870 -2.062190 0.120715 27 1 0 -0.055312 0.374637 -1.061681 28 1 0 -1.149938 -2.285317 -0.330170 29 1 0 -1.448944 -1.548933 -1.910055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6720240 0.2252055 0.2210687 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.55914 -10.42954 -10.37572 -10.35428 -10.34196 Alpha occ. eigenvalues -- -10.34098 -10.33222 -10.32619 -10.32344 -10.31345 Alpha occ. eigenvalues -- -10.29795 -10.29747 -10.28970 -10.28906 -10.28821 Alpha occ. eigenvalues -- -1.16073 -1.02487 -0.98878 -0.94756 -0.91199 Alpha occ. eigenvalues -- -0.90606 -0.87002 -0.85198 -0.82757 -0.77652 Alpha occ. eigenvalues -- -0.76604 -0.73224 -0.72357 -0.70419 -0.67528 Alpha occ. eigenvalues -- -0.65026 -0.64115 -0.62036 -0.61029 -0.60123 Alpha occ. eigenvalues -- -0.58709 -0.58170 -0.57282 -0.57089 -0.54713 Alpha occ. eigenvalues -- -0.54275 -0.53964 -0.51215 -0.50750 -0.50236 Alpha occ. eigenvalues -- -0.48945 -0.47044 -0.46547 -0.41747 -0.41376 Alpha occ. eigenvalues -- -0.37833 -0.37616 Alpha virt. eigenvalues -- -0.24854 -0.16564 -0.14651 -0.13667 -0.13124 Alpha virt. eigenvalues -- -0.12872 -0.11814 -0.09926 -0.08762 -0.08290 Alpha virt. eigenvalues -- -0.07676 -0.07551 -0.06695 -0.06227 -0.06028 Alpha virt. eigenvalues -- -0.05583 -0.04858 -0.04175 -0.03683 -0.03274 Alpha virt. eigenvalues -- -0.02920 -0.02557 -0.02025 -0.01630 -0.01542 Alpha virt. eigenvalues -- -0.00585 -0.00351 0.00016 0.00720 0.00972 Alpha virt. eigenvalues -- 0.01575 0.01868 0.02231 0.02680 0.02988 Alpha virt. eigenvalues -- 0.03322 0.03585 0.03970 0.04229 0.04785 Alpha virt. eigenvalues -- 0.05087 0.05451 0.06208 0.06354 0.06483 Alpha virt. eigenvalues -- 0.07072 0.07197 0.07358 0.07924 0.08474 Alpha virt. eigenvalues -- 0.08722 0.09052 0.09235 0.09467 0.09754 Alpha virt. eigenvalues -- 0.10504 0.10630 0.10899 0.11200 0.11433 Alpha virt. eigenvalues -- 0.11741 0.12158 0.12555 0.12704 0.13248 Alpha virt. eigenvalues -- 0.13557 0.13670 0.13878 0.14408 0.14840 Alpha virt. eigenvalues -- 0.15019 0.15955 0.16248 0.16432 0.16951 Alpha virt. eigenvalues -- 0.17266 0.17391 0.18017 0.18512 0.18819 Alpha virt. eigenvalues -- 0.18964 0.19513 0.19904 0.21060 0.21282 Alpha virt. eigenvalues -- 0.21534 0.22272 0.22595 0.23757 0.25017 Alpha virt. eigenvalues -- 0.25852 0.26468 0.29458 0.31719 0.32282 Alpha virt. eigenvalues -- 0.33447 0.34885 0.35735 0.36486 0.37047 Alpha virt. eigenvalues -- 0.37922 0.38577 0.38975 0.39440 0.39640 Alpha virt. eigenvalues -- 0.39952 0.40151 0.40848 0.41338 0.41656 Alpha virt. eigenvalues -- 0.42275 0.42348 0.42805 0.43352 0.44329 Alpha virt. eigenvalues -- 0.44718 0.45329 0.46264 0.46993 0.47537 Alpha virt. eigenvalues -- 0.48274 0.49155 0.49666 0.49847 0.50303 Alpha virt. eigenvalues -- 0.51419 0.51664 0.51981 0.52854 0.53026 Alpha virt. eigenvalues -- 0.53565 0.53943 0.54338 0.54744 0.55260 Alpha virt. eigenvalues -- 0.55574 0.56322 0.56928 0.56998 0.57685 Alpha virt. eigenvalues -- 0.57886 0.59242 0.59445 0.60139 0.60705 Alpha virt. eigenvalues -- 0.61492 0.61949 0.63216 0.63566 0.65299 Alpha virt. eigenvalues -- 0.66155 0.66426 0.66646 0.67066 0.67542 Alpha virt. eigenvalues -- 0.67793 0.68436 0.68831 0.69262 0.69513 Alpha virt. eigenvalues -- 0.69984 0.70535 0.70840 0.71593 0.71785 Alpha virt. eigenvalues -- 0.71884 0.72749 0.73302 0.74225 0.74691 Alpha virt. eigenvalues -- 0.75007 0.75889 0.78375 0.78958 0.81366 Alpha virt. eigenvalues -- 0.81903 0.84286 0.85486 0.86677 0.89929 Alpha virt. eigenvalues -- 0.90384 0.91523 0.92703 0.93130 0.94114 Alpha virt. eigenvalues -- 0.96992 0.97872 0.98930 0.99683 1.01259 Alpha virt. eigenvalues -- 1.02079 1.05228 1.06249 1.07235 1.07946 Alpha virt. eigenvalues -- 1.08716 1.09359 1.10136 1.12053 1.12397 Alpha virt. eigenvalues -- 1.12541 1.14992 1.16516 1.17752 1.18329 Alpha virt. eigenvalues -- 1.18616 1.19216 1.19617 1.20289 1.20815 Alpha virt. eigenvalues -- 1.21506 1.21941 1.22577 1.23976 1.25084 Alpha virt. eigenvalues -- 1.25518 1.27606 1.28179 1.30170 1.30948 Alpha virt. eigenvalues -- 1.34694 1.35770 1.35923 1.38511 1.38876 Alpha virt. eigenvalues -- 1.41022 1.41189 1.42767 1.43456 1.44488 Alpha virt. eigenvalues -- 1.44993 1.46257 1.46369 1.48567 1.49407 Alpha virt. eigenvalues -- 1.51777 1.54028 1.54356 1.55470 1.57414 Alpha virt. eigenvalues -- 1.59268 1.62058 1.63068 1.63384 1.64481 Alpha virt. eigenvalues -- 1.66401 1.67255 1.70060 1.72656 1.76050 Alpha virt. eigenvalues -- 1.77340 1.78098 1.81211 1.81714 1.84895 Alpha virt. eigenvalues -- 1.86498 1.88861 1.90657 1.94340 1.96937 Alpha virt. eigenvalues -- 2.01319 2.04536 2.06136 2.09070 2.11142 Alpha virt. eigenvalues -- 2.13924 2.16843 2.19172 2.20064 2.21249 Alpha virt. eigenvalues -- 2.21654 2.22410 2.23337 2.25738 2.33010 Alpha virt. eigenvalues -- 2.40432 2.43522 2.46537 2.48636 2.49299 Alpha virt. eigenvalues -- 2.53130 2.53683 2.54022 2.54693 2.56651 Alpha virt. eigenvalues -- 2.58601 2.59332 2.60630 2.61460 2.62586 Alpha virt. eigenvalues -- 2.62973 2.63793 2.64398 2.65248 2.66796 Alpha virt. eigenvalues -- 2.68465 2.68893 2.69585 2.72296 2.72539 Alpha virt. eigenvalues -- 2.72948 2.73064 2.73485 2.74783 2.76745 Alpha virt. eigenvalues -- 2.78577 2.80332 2.81573 2.83345 2.84492 Alpha virt. eigenvalues -- 2.86206 2.92964 2.93868 2.94821 2.95648 Alpha virt. eigenvalues -- 2.97752 2.97938 2.98881 2.99673 3.00187 Alpha virt. eigenvalues -- 3.01800 3.03809 3.03935 3.05631 3.06465 Alpha virt. eigenvalues -- 3.11193 3.12054 3.12815 3.13884 3.14087 Alpha virt. eigenvalues -- 3.14454 3.16142 3.17251 3.17832 3.18467 Alpha virt. eigenvalues -- 3.18895 3.20043 3.20565 3.21311 3.23400 Alpha virt. eigenvalues -- 3.23692 3.26544 3.28331 3.29458 3.30146 Alpha virt. eigenvalues -- 3.31242 3.32329 3.33069 3.33523 3.35680 Alpha virt. eigenvalues -- 3.37181 3.38563 3.39716 3.40728 3.41276 Alpha virt. eigenvalues -- 3.42651 3.42916 3.43894 3.44570 3.45036 Alpha virt. eigenvalues -- 3.46475 3.47332 3.48720 3.49224 3.49399 Alpha virt. eigenvalues -- 3.49900 3.52414 3.53320 3.53775 3.54126 Alpha virt. eigenvalues -- 3.57324 3.58678 3.60378 3.60684 3.61746 Alpha virt. eigenvalues -- 3.62527 3.64008 3.64882 3.66111 3.70540 Alpha virt. eigenvalues -- 3.71035 3.71944 3.75294 3.76329 3.76496 Alpha virt. eigenvalues -- 3.77372 3.78483 3.78855 3.79985 3.81002 Alpha virt. eigenvalues -- 3.81974 3.82618 3.84412 3.85159 3.86427 Alpha virt. eigenvalues -- 3.89380 3.96884 3.98195 3.98478 4.01358 Alpha virt. eigenvalues -- 4.06859 4.09619 4.17906 4.39274 4.42360 Alpha virt. eigenvalues -- 4.44329 4.46531 4.53087 4.54020 4.65321 Alpha virt. eigenvalues -- 4.71052 4.73673 4.75804 4.79746 4.81750 Alpha virt. eigenvalues -- 4.91119 4.99064 5.13550 5.17900 5.19427 Alpha virt. eigenvalues -- 5.41035 5.50549 23.53683 23.54970 23.78760 Alpha virt. eigenvalues -- 23.80664 23.86769 23.89051 23.90361 23.93887 Alpha virt. eigenvalues -- 23.95655 23.96289 23.98525 24.00220 24.00932 Alpha virt. eigenvalues -- 24.06575 35.47303 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.008244 -1.121593 0.046938 -0.323457 0.029075 -0.296341 2 C -1.121593 6.777487 -0.714723 0.488140 -0.458953 0.421474 3 C 0.046938 -0.714723 7.114979 -0.180970 0.335806 -0.536810 4 C -0.323457 0.488140 -0.180970 5.524001 0.260210 0.423540 5 C 0.029075 -0.458953 0.335806 0.260210 5.094417 0.259318 6 C -0.296341 0.421474 -0.536810 0.423540 0.259318 5.694900 7 C 0.489368 0.034497 -0.329538 -0.373049 0.131692 -0.132082 8 H 0.015922 -0.091696 0.045624 -0.013509 0.025241 -0.036576 9 H 0.001081 0.030301 -0.009205 0.025338 -0.068188 0.428809 10 H 0.000310 -0.004754 0.033340 -0.079235 0.443558 -0.085693 11 H 0.004516 0.016701 -0.046112 0.412745 -0.058677 0.022113 12 H -0.012772 -0.041216 0.345549 -0.005781 0.020304 -0.002589 13 N 0.077601 0.049520 0.022586 0.006337 0.003412 0.038369 14 C 0.125626 0.001316 -0.021495 0.012146 0.000236 -0.012289 15 C -0.333997 -0.007266 0.150291 -0.007501 -0.001803 -0.026691 16 C 0.141992 -0.023913 -0.015503 0.001623 -0.001483 -0.002414 17 C -0.029463 -0.003804 0.003026 0.000051 -0.000199 -0.002715 18 C 0.002643 0.000334 0.000172 -0.000084 0.000092 -0.000227 19 C 0.007416 -0.003508 0.002430 -0.000775 0.000977 0.003877 20 C -0.133951 -0.005469 0.038195 -0.002448 0.004701 -0.009543 21 H 0.004726 -0.000174 0.000824 -0.000301 0.000082 -0.000562 22 H -0.000170 0.000029 -0.000057 0.000005 -0.000002 0.000010 23 H -0.000003 0.000000 -0.000001 -0.000000 0.000000 -0.000000 24 H 0.000011 0.000002 0.000001 -0.000000 0.000000 -0.000001 25 H 0.000222 0.000040 -0.000122 0.000013 -0.000004 0.000168 26 H -0.008533 -0.004056 -0.005522 0.000231 -0.000113 0.001964 27 H -0.028585 0.021245 -0.024694 0.000734 -0.000928 0.004310 28 H 0.409340 -0.041509 -0.012472 0.003163 -0.001431 0.007905 29 H 0.455996 -0.096700 -0.011847 0.006277 -0.000868 0.004290 7 8 9 10 11 12 1 C 0.489368 0.015922 0.001081 0.000310 0.004516 -0.012772 2 C 0.034497 -0.091696 0.030301 -0.004754 0.016701 -0.041216 3 C -0.329538 0.045624 -0.009205 0.033340 -0.046112 0.345549 4 C -0.373049 -0.013509 0.025338 -0.079235 0.412745 -0.005781 5 C 0.131692 0.025241 -0.068188 0.443558 -0.058677 0.020304 6 C -0.132082 -0.036576 0.428809 -0.085693 0.022113 -0.002589 7 C 6.154988 0.383942 -0.064442 0.036468 -0.007787 0.037323 8 H 0.383942 0.574811 -0.005795 -0.000382 0.000087 -0.000372 9 H -0.064442 -0.005795 0.556575 -0.004893 -0.000332 0.000085 10 H 0.036468 -0.000382 -0.004893 0.553354 -0.004995 -0.000366 11 H -0.007787 0.000087 -0.000332 -0.004995 0.554506 -0.005460 12 H 0.037323 -0.000372 0.000085 -0.000366 -0.005460 0.563416 13 N -0.042220 0.007854 0.000067 -0.000048 -0.000033 0.002521 14 C 0.098516 -0.002907 -0.000154 -0.000111 0.000191 -0.003276 15 C -0.207955 0.002590 -0.000040 -0.000011 0.000132 -0.000880 16 C 0.007546 -0.002215 0.000020 0.000003 -0.000001 0.000144 17 C -0.005910 -0.000090 -0.000000 -0.000000 0.000000 -0.000015 18 C -0.000115 -0.000012 0.000000 -0.000000 -0.000000 0.000002 19 C 0.005924 0.000647 -0.000005 -0.000002 0.000001 -0.000028 20 C -0.005719 0.002845 -0.000038 -0.000018 0.000007 -0.000626 21 H -0.000732 -0.000004 0.000000 0.000000 0.000000 0.000002 22 H 0.000054 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 H -0.000007 -0.000000 0.000000 0.000000 -0.000000 -0.000000 25 H 0.000802 0.000001 -0.000000 0.000000 -0.000000 0.000000 26 H 0.008728 -0.000151 -0.000001 0.000000 -0.000000 -0.000002 27 H 0.021233 0.000350 -0.000004 0.000001 0.000020 -0.000046 28 H -0.005173 0.001941 -0.000032 -0.000002 0.000017 0.000147 29 H 0.013974 -0.000064 0.000017 -0.000003 -0.000059 0.004816 13 14 15 16 17 18 1 C 0.077601 0.125626 -0.333997 0.141992 -0.029463 0.002643 2 C 0.049520 0.001316 -0.007266 -0.023913 -0.003804 0.000334 3 C 0.022586 -0.021495 0.150291 -0.015503 0.003026 0.000172 4 C 0.006337 0.012146 -0.007501 0.001623 0.000051 -0.000084 5 C 0.003412 0.000236 -0.001803 -0.001483 -0.000199 0.000092 6 C 0.038369 -0.012289 -0.026691 -0.002414 -0.002715 -0.000227 7 C -0.042220 0.098516 -0.207955 0.007546 -0.005910 -0.000115 8 H 0.007854 -0.002907 0.002590 -0.002215 -0.000090 -0.000012 9 H 0.000067 -0.000154 -0.000040 0.000020 -0.000000 0.000000 10 H -0.000048 -0.000111 -0.000011 0.000003 -0.000000 -0.000000 11 H -0.000033 0.000191 0.000132 -0.000001 0.000000 -0.000000 12 H 0.002521 -0.003276 -0.000880 0.000144 -0.000015 0.000002 13 N 6.300652 0.435623 -0.218467 -0.209458 -0.002111 -0.003909 14 C 0.435623 9.024628 -4.096126 2.266091 -1.030902 0.051972 15 C -0.218467 -4.096126 10.235886 -2.309902 1.201900 -0.336354 16 C -0.209458 2.266091 -2.309902 8.350503 -0.987492 0.176235 17 C -0.002111 -1.030902 1.201900 -0.987492 5.934496 0.382986 18 C -0.003909 0.051972 -0.336354 0.176235 0.382986 4.938275 19 C 0.077261 0.252744 -0.277449 -0.295383 0.156547 0.404406 20 C 0.170630 -0.977738 1.232728 -1.090913 0.250627 0.001466 21 H 0.000369 -0.004601 -0.080777 0.006392 -0.000627 0.009349 22 H -0.000124 -0.003897 0.037435 -0.006223 0.022437 -0.065445 23 H 0.000006 -0.001452 -0.002881 0.028980 -0.065407 0.440364 24 H 0.000027 0.002797 0.021419 -0.039720 0.410464 -0.060229 25 H 0.000652 0.051195 -0.150490 0.452955 -0.023469 0.019220 26 H -0.055628 0.349355 0.013722 0.037465 0.010942 0.002386 27 H 0.338668 -0.018799 -0.016658 0.005135 0.000369 0.000106 28 H -0.081280 -0.008717 0.051240 0.012216 0.000497 0.000094 29 H -0.017973 -0.006686 -0.011646 -0.002814 -0.000133 -0.000052 19 20 21 22 23 24 1 C 0.007416 -0.133951 0.004726 -0.000170 -0.000003 0.000011 2 C -0.003508 -0.005469 -0.000174 0.000029 0.000000 0.000002 3 C 0.002430 0.038195 0.000824 -0.000057 -0.000001 0.000001 4 C -0.000775 -0.002448 -0.000301 0.000005 -0.000000 -0.000000 5 C 0.000977 0.004701 0.000082 -0.000002 0.000000 0.000000 6 C 0.003877 -0.009543 -0.000562 0.000010 -0.000000 -0.000001 7 C 0.005924 -0.005719 -0.000732 0.000054 0.000000 -0.000007 8 H 0.000647 0.002845 -0.000004 -0.000000 0.000000 -0.000000 9 H -0.000005 -0.000038 0.000000 -0.000000 -0.000000 0.000000 10 H -0.000002 -0.000018 0.000000 0.000000 -0.000000 0.000000 11 H 0.000001 0.000007 0.000000 -0.000000 0.000000 -0.000000 12 H -0.000028 -0.000626 0.000002 -0.000000 0.000000 -0.000000 13 N 0.077261 0.170630 0.000369 -0.000124 0.000006 0.000027 14 C 0.252744 -0.977738 -0.004601 -0.003897 -0.001452 0.002797 15 C -0.277449 1.232728 -0.080777 0.037435 -0.002881 0.021419 16 C -0.295383 -1.090913 0.006392 -0.006223 0.028980 -0.039720 17 C 0.156547 0.250627 -0.000627 0.022437 -0.065407 0.410464 18 C 0.404406 0.001466 0.009349 -0.065445 0.440364 -0.060229 19 C 5.853629 -0.256178 -0.100755 0.418758 -0.081838 0.018738 20 C -0.256178 6.502903 0.496976 -0.053693 0.028249 -0.004612 21 H -0.100755 0.496976 0.572383 -0.005299 -0.000341 0.000083 22 H 0.418758 -0.053693 -0.005299 0.535087 -0.004540 -0.000276 23 H -0.081838 0.028249 -0.000341 -0.004540 0.531351 -0.004732 24 H 0.018738 -0.004612 0.000083 -0.000276 -0.004732 0.533831 25 H -0.002496 -0.010130 -0.000367 0.000067 -0.000293 -0.005130 26 H -0.012772 -0.016644 -0.000154 0.000024 -0.000004 -0.000040 27 H -0.006921 0.016037 0.010669 0.000020 -0.000004 0.000002 28 H -0.001856 -0.015402 0.000000 0.000000 0.000000 0.000000 29 H 0.000561 0.004214 0.000033 0.000000 -0.000000 0.000000 25 26 27 28 29 1 C 0.000222 -0.008533 -0.028585 0.409340 0.455996 2 C 0.000040 -0.004056 0.021245 -0.041509 -0.096700 3 C -0.000122 -0.005522 -0.024694 -0.012472 -0.011847 4 C 0.000013 0.000231 0.000734 0.003163 0.006277 5 C -0.000004 -0.000113 -0.000928 -0.001431 -0.000868 6 C 0.000168 0.001964 0.004310 0.007905 0.004290 7 C 0.000802 0.008728 0.021233 -0.005173 0.013974 8 H 0.000001 -0.000151 0.000350 0.001941 -0.000064 9 H -0.000000 -0.000001 -0.000004 -0.000032 0.000017 10 H 0.000000 0.000000 0.000001 -0.000002 -0.000003 11 H -0.000000 -0.000000 0.000020 0.000017 -0.000059 12 H 0.000000 -0.000002 -0.000046 0.000147 0.004816 13 N 0.000652 -0.055628 0.338668 -0.081280 -0.017973 14 C 0.051195 0.349355 -0.018799 -0.008717 -0.006686 15 C -0.150490 0.013722 -0.016658 0.051240 -0.011646 16 C 0.452955 0.037465 0.005135 0.012216 -0.002814 17 C -0.023469 0.010942 0.000369 0.000497 -0.000133 18 C 0.019220 0.002386 0.000106 0.000094 -0.000052 19 C -0.002496 -0.012772 -0.006921 -0.001856 0.000561 20 C -0.010130 -0.016644 0.016037 -0.015402 0.004214 21 H -0.000367 -0.000154 0.010669 0.000000 0.000033 22 H 0.000067 0.000024 0.000020 0.000000 0.000000 23 H -0.000293 -0.000004 -0.000004 0.000000 -0.000000 24 H -0.005130 -0.000040 0.000002 0.000000 0.000000 25 H 0.539319 0.007859 -0.000005 0.000023 0.000006 26 H 0.007859 0.506300 0.007240 0.009805 0.000394 27 H -0.000005 0.007240 0.414180 0.007092 -0.001324 28 H 0.000023 0.009805 0.007092 0.526845 -0.020552 29 H 0.000006 0.000394 -0.001324 -0.020552 0.506329 Mulliken charges: 1 1 C -0.532163 2 C 0.778249 3 C -0.230689 4 C -0.177444 5 C -0.016472 6 C -0.166512 7 C -0.250328 8 H 0.091919 9 H 0.110838 10 H 0.113481 11 H 0.112418 12 H 0.099121 13 N 0.099098 14 C -0.483287 15 C 1.139553 16 C -0.499866 17 C -0.222006 18 C 0.036326 19 C -0.163949 20 C -0.166455 21 H 0.092806 22 H 0.125798 23 H 0.132547 24 H 0.127369 25 H 0.119967 26 H 0.147205 27 H 0.250560 28 H 0.158102 29 H 0.173816 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.200246 2 C 0.778249 3 C -0.131568 4 C -0.065027 5 C 0.097009 6 C -0.055674 7 C -0.158409 13 N 0.349658 14 C -0.336081 15 C 1.139553 16 C -0.379899 17 C -0.094637 18 C 0.168873 19 C -0.038151 20 C -0.073649 Electronic spatial extent (au): = 4875.2719 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8107 Y= -0.9673 Z= -0.9590 Tot= 4.0469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2658 YY= -73.3752 ZZ= -79.4088 XY= -1.5207 XZ= 3.6320 YZ= -2.7714 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 29.4175 YY= -11.6920 ZZ= -17.7255 XY= -1.5207 XZ= 3.6320 YZ= -2.7714 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 105.4954 YYY= -7.8670 ZZZ= -1.9925 XYY= 26.5908 XXY= 55.2216 XXZ= 31.0089 XZZ= -25.9526 YZZ= -1.8504 YYZ= -3.8794 XYZ= -12.7797 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4326.5016 YYYY= -517.8296 ZZZZ= -426.1135 XXXY= -95.8542 XXXZ= 117.7496 YYYX= 27.7317 YYYZ= -14.9527 ZZZX= -10.8175 ZZZY= 2.8601 XXYY= -912.6425 XXZZ= -960.3559 YYZZ= -168.6036 XXYZ= -24.5810 YYXZ= 5.2003 ZZXY= -16.4252 N-N= 8.503369683305D+02 E-N=-3.069472840506D+03 KE= 5.940231681207D+02 B after Tr= -0.009781 -0.019496 0.024857 Rot= 0.999895 -0.014093 0.003156 0.000752 Ang= -1.66 deg. Final structure in terms of initial Z-matrix: 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,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 H,3,B11,2,A10,7,D9,0 N,1,B12,2,A11,3,D10,0 C,13,B13,1,A12,2,D11,0 C,14,B14,13,A13,1,D12,0 C,15,B15,14,A14,13,D13,0 C,16,B16,15,A15,14,D14,0 C,17,B17,16,A16,15,D15,0 C,18,B18,17,A17,16,D16,0 C,19,B19,18,A18,17,D17,0 H,20,B20,19,A19,18,D18,0 H,19,B21,18,A20,17,D19,0 H,18,B22,17,A21,16,D20,0 H,17,B23,16,A22,15,D21,0 H,16,B24,15,A23,20,D22,0 H,14,B25,13,A24,1,D23,0 H,13,B26,1,A25,2,D24,0 H,1,B27,2,A26,3,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.50700184 B2=1.39520651 B3=1.39103111 B4=1.39041263 B5=1.3926125 B6=1.38865199 B7=1.08504817 B8=1.08277887 B9=1.08287964 B10=1.08273199 B11=1.08484861 B12=1.48566472 B13=1.29508482 B14=1.43344941 B15=1.40762349 B16=1.3848871 B17=1.39148903 B18=1.3986419 B19=1.37991749 B20=1.08399325 B21=1.08224139 B22=1.0830972 B23=1.08212238 B24=1.08381667 B25=1.08637254 B26=1.01605029 B27=1.09018636 B28=1.09159001 A1=120.07352299 A2=120.21091328 A3=119.96735947 A4=120.08510332 A5=120.00262293 A6=119.57887312 A7=120.10948275 A8=119.97679867 A9=119.84927586 A10=120.07827141 A11=110.90477469 A12=126.05916402 A13=127.02870025 A14=117.00779352 A15=120.28362587 A16=119.62713839 A17=120.67306673 A18=120.05745122 A19=118.83369167 A20=119.95404917 A21=119.78538924 A22=120.08786009 A23=119.69764126 A24=115.36519268 A25=114.85113842 A26=112.39265126 A27=110.94878203 D1=-179.30050833 D2=-0.02770297 D3=-0.18237192 D4=0.21645138 D5=-179.2164466 D6=-179.25478516 D7=-179.65065289 D8=-179.4589715 D9=-178.70758259 D10=101.39097924 D11=128.80084709 D12=-178.54036696 D13=-179.48909722 D14=179.85070083 D15=0.06999031 D16=-0.00404159 D17=-0.05787811 D18=179.94567215 D19=179.94844366 D20=179.98812057 D21=-179.94808358 D22=179.99338832 D23=1.51951185 D24=-48.55330983 D25=-139.05461932 D26=-17.62022476 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C14H14N1(1+)\ESSELMAN\1 0-Jul-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C14H14N(+1) iminium (Me OH) C1\\1,1\C,0.272181093,-0.0054426166,-0.1303316821\C,0.1249188607,0 .1055225576,1.3653471306\C,0.5738062561,-0.9260702816,2.1905243983\C,0 .4261496114,-0.8330779651,3.5705669694\C,-0.1699488662,0.2910793577,4. 1310883363\C,-0.616027748,1.3259435867,3.3128956765\C,-0.4698433102,1. 2339981742,1.9350239433\H,-0.8082490786,2.0499216376,1.304881125\H,-1. 069363218,2.2068813547,3.7497545689\H,-0.2798574496,0.3661632437,5.205 7561157\H,0.7845301381,-1.633130156,4.2060104771\H,1.0558370815,-1.796 8757074,1.7589682685\N,-1.0156095766,-0.3914766292,-0.7626074119\C,-1. 5884335812,0.2115683405,-1.7553078218\C,-2.8427968016,-0.1248691623,-2 .3620696542\C,-3.2638672378,0.6718126325,-3.4434584298\C,-4.4635568918 ,0.4051365809,-4.0818477254\C,-5.2530445234,-0.6552044151,-3.647534497 8\C,-4.847151982,-1.4537945363,-2.573428256\C,-3.6525587017,-1.1954789 52,-1.932809631\H,-3.357743328,-1.8263759884,-1.102090548\H,-5.4706853 007,-2.2750239446,-2.2447416334\H,-6.1918693032,-0.8659421116,-4.14482 43481\H,-4.7837916644,1.0191166634,-4.9133926707\H,-2.6439806934,1.496 1317043,-3.7764709138\H,-1.0453243404,1.0610494076,-2.1598069753\H,-1. 484037134,-1.1820892934,-0.3291729539\H,0.5800126698,0.934808482,-0.58 82333055\H,1.0037333273,-0.7712744013,-0.3947210667\\Version=ES64L-G16 RevC.01\State=1-A\HF=-596.6132801\RMSD=6.670e-09\RMSF=9.210e-06\Dipole =-0.4239749,-0.2002751,-1.5215496\Quadrupole=-0.4107988,-10.2169235,10 .6277223,1.8387916,16.0747183,-2.4654195\PG=C01 [X(C14H14N1)]\\@ The archive entry for this job was punched. Change starts when someone sees the next step. -- William Drayton Job cpu time: 0 days 4 hours 57 minutes 5.5 seconds. Elapsed time: 0 days 0 hours 18 minutes 43.2 seconds. File lengths (MBytes): RWF= 146 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 10 21:33:48 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/269292/Gau-37706.chk" ----------------------------- C14H14N(+1) iminium (MeOH) C1 ----------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.272181093,-0.0054426166,-0.1303316821 C,0,0.1249188607,0.1055225576,1.3653471306 C,0,0.5738062561,-0.9260702816,2.1905243983 C,0,0.4261496114,-0.8330779651,3.5705669694 C,0,-0.1699488662,0.2910793577,4.1310883363 C,0,-0.616027748,1.3259435867,3.3128956765 C,0,-0.4698433102,1.2339981742,1.9350239433 H,0,-0.8082490786,2.0499216376,1.304881125 H,0,-1.069363218,2.2068813547,3.7497545689 H,0,-0.2798574496,0.3661632437,5.2057561157 H,0,0.7845301381,-1.633130156,4.2060104771 H,0,1.0558370815,-1.7968757074,1.7589682685 N,0,-1.0156095766,-0.3914766292,-0.7626074119 C,0,-1.5884335812,0.2115683405,-1.7553078218 C,0,-2.8427968016,-0.1248691623,-2.3620696542 C,0,-3.2638672378,0.6718126325,-3.4434584298 C,0,-4.4635568918,0.4051365809,-4.0818477254 C,0,-5.2530445234,-0.6552044151,-3.6475344978 C,0,-4.847151982,-1.4537945363,-2.573428256 C,0,-3.6525587017,-1.195478952,-1.932809631 H,0,-3.357743328,-1.8263759884,-1.102090548 H,0,-5.4706853007,-2.2750239446,-2.2447416334 H,0,-6.1918693032,-0.8659421116,-4.1448243481 H,0,-4.7837916644,1.0191166634,-4.9133926707 H,0,-2.6439806934,1.4961317043,-3.7764709138 H,0,-1.0453243404,1.0610494076,-2.1598069753 H,0,-1.484037134,-1.1820892934,-0.3291729539 H,0,0.5800126698,0.934808482,-0.5882333055 H,0,1.0037333273,-0.7712744013,-0.3947210667 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.507 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.4857 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.0916 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3952 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.397 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.391 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0848 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3904 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0827 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3926 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0829 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3887 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0828 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.085 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.2951 calculate D2E/DX2 analytically ! ! R17 R(13,27) 1.0161 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.4334 calculate D2E/DX2 analytically ! ! R19 R(14,26) 1.0864 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.4076 calculate D2E/DX2 analytically ! ! R21 R(15,20) 1.4093 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.3849 calculate D2E/DX2 analytically ! ! R23 R(16,25) 1.0838 calculate D2E/DX2 analytically ! ! R24 R(17,18) 1.3915 calculate D2E/DX2 analytically ! ! R25 R(17,24) 1.0821 calculate D2E/DX2 analytically ! ! R26 R(18,19) 1.3986 calculate D2E/DX2 analytically ! ! R27 R(18,23) 1.0831 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.3799 calculate D2E/DX2 analytically ! ! R29 R(19,22) 1.0822 calculate D2E/DX2 analytically ! ! R30 R(20,21) 1.084 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 110.9048 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 112.3927 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 110.9488 calculate D2E/DX2 analytically ! ! A4 A(13,1,28) 106.8643 calculate D2E/DX2 analytically ! ! A5 A(13,1,29) 107.1897 calculate D2E/DX2 analytically ! ! A6 A(28,1,29) 108.3077 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.0735 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.3837 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.5409 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.2109 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 120.0783 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.7019 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.9674 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.8493 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1809 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.0851 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 119.9768 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 119.936 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0026 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.1095 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.8858 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.1926 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 120.2234 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.5789 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 126.0592 calculate D2E/DX2 analytically ! ! A26 A(1,13,27) 114.8511 calculate D2E/DX2 analytically ! ! A27 A(14,13,27) 119.0384 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 127.0287 calculate D2E/DX2 analytically ! ! A29 A(13,14,26) 115.3652 calculate D2E/DX2 analytically ! ! A30 A(15,14,26) 117.6061 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 117.0078 calculate D2E/DX2 analytically ! ! A32 A(14,15,20) 123.5154 calculate D2E/DX2 analytically ! ! A33 A(16,15,20) 119.4768 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 120.2836 calculate D2E/DX2 analytically ! ! A35 A(15,16,25) 119.6976 calculate D2E/DX2 analytically ! ! A36 A(17,16,25) 120.0187 calculate D2E/DX2 analytically ! ! A37 A(16,17,18) 119.6271 calculate D2E/DX2 analytically ! ! A38 A(16,17,24) 120.0879 calculate D2E/DX2 analytically ! ! A39 A(18,17,24) 120.285 calculate D2E/DX2 analytically ! ! A40 A(17,18,19) 120.6731 calculate D2E/DX2 analytically ! ! A41 A(17,18,23) 119.7854 calculate D2E/DX2 analytically ! ! A42 A(19,18,23) 119.5415 calculate D2E/DX2 analytically ! ! A43 A(18,19,20) 120.0575 calculate D2E/DX2 analytically ! ! A44 A(18,19,22) 119.954 calculate D2E/DX2 analytically ! ! A45 A(20,19,22) 119.9885 calculate D2E/DX2 analytically ! ! A46 A(15,20,19) 119.8819 calculate D2E/DX2 analytically ! ! A47 A(15,20,21) 121.2843 calculate D2E/DX2 analytically ! ! A48 A(19,20,21) 118.8337 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 101.391 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -78.1075 calculate D2E/DX2 analytically ! ! D3 D(28,1,2,3) -139.0546 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,7) 41.4469 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) -17.6202 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,7) 162.8813 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) 128.8008 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,27) -48.5533 calculate D2E/DX2 analytically ! ! D9 D(28,1,13,14) 5.9872 calculate D2E/DX2 analytically ! ! D10 D(28,1,13,27) -171.367 calculate D2E/DX2 analytically ! ! D11 D(29,1,13,14) -109.9486 calculate D2E/DX2 analytically ! ! D12 D(29,1,13,27) 72.6973 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) -179.3005 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,12) 1.7897 calculate D2E/DX2 analytically ! ! D15 D(7,2,3,4) 0.2022 calculate D2E/DX2 analytically ! ! D16 D(7,2,3,12) -178.7076 calculate D2E/DX2 analytically ! ! D17 D(1,2,7,6) 179.333 calculate D2E/DX2 analytically ! ! D18 D(1,2,7,8) -1.4963 calculate D2E/DX2 analytically ! ! D19 D(3,2,7,6) -0.1681 calculate D2E/DX2 analytically ! ! D20 D(3,2,7,8) 179.0026 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,5) -0.0277 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,11) -179.459 calculate D2E/DX2 analytically ! ! D23 D(12,3,4,5) 178.8862 calculate D2E/DX2 analytically ! ! D24 D(12,3,4,11) -0.545 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.1824 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,10) -179.6507 calculate D2E/DX2 analytically ! ! D27 D(11,4,5,6) 179.247 calculate D2E/DX2 analytically ! ! D28 D(11,4,5,10) -0.2213 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) 0.2165 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,9) -179.2548 calculate D2E/DX2 analytically ! ! D31 D(10,5,6,7) 179.685 calculate D2E/DX2 analytically ! ! D32 D(10,5,6,9) 0.2137 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,2) -0.0404 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,8) -179.2164 calculate D2E/DX2 analytically ! ! D35 D(9,6,7,2) 179.432 calculate D2E/DX2 analytically ! ! D36 D(9,6,7,8) 0.256 calculate D2E/DX2 analytically ! ! D37 D(1,13,14,15) -178.5404 calculate D2E/DX2 analytically ! ! D38 D(1,13,14,26) 1.5195 calculate D2E/DX2 analytically ! ! D39 D(27,13,14,15) -1.2865 calculate D2E/DX2 analytically ! ! D40 D(27,13,14,26) 178.7734 calculate D2E/DX2 analytically ! ! D41 D(13,14,15,16) -179.4891 calculate D2E/DX2 analytically ! ! D42 D(13,14,15,20) 0.4328 calculate D2E/DX2 analytically ! ! D43 D(26,14,15,16) 0.4498 calculate D2E/DX2 analytically ! ! D44 D(26,14,15,20) -179.6282 calculate D2E/DX2 analytically ! ! D45 D(14,15,16,17) 179.8507 calculate D2E/DX2 analytically ! ! D46 D(14,15,16,25) -0.0814 calculate D2E/DX2 analytically ! ! D47 D(20,15,16,17) -0.0745 calculate D2E/DX2 analytically ! ! D48 D(20,15,16,25) 179.9934 calculate D2E/DX2 analytically ! ! D49 D(14,15,20,19) -179.9075 calculate D2E/DX2 analytically ! ! D50 D(14,15,20,21) 0.2023 calculate D2E/DX2 analytically ! ! D51 D(16,15,20,19) 0.0126 calculate D2E/DX2 analytically ! ! D52 D(16,15,20,21) -179.8776 calculate D2E/DX2 analytically ! ! D53 D(15,16,17,18) 0.07 calculate D2E/DX2 analytically ! ! D54 D(15,16,17,24) -179.9481 calculate D2E/DX2 analytically ! ! D55 D(25,16,17,18) -179.9981 calculate D2E/DX2 analytically ! ! D56 D(25,16,17,24) -0.0162 calculate D2E/DX2 analytically ! ! D57 D(16,17,18,19) -0.004 calculate D2E/DX2 analytically ! ! D58 D(16,17,18,23) 179.9881 calculate D2E/DX2 analytically ! ! D59 D(24,17,18,19) -179.9859 calculate D2E/DX2 analytically ! ! D60 D(24,17,18,23) 0.0062 calculate D2E/DX2 analytically ! ! D61 D(17,18,19,20) -0.0579 calculate D2E/DX2 analytically ! ! D62 D(17,18,19,22) 179.9484 calculate D2E/DX2 analytically ! ! D63 D(23,18,19,20) 179.9499 calculate D2E/DX2 analytically ! ! D64 D(23,18,19,22) -0.0437 calculate D2E/DX2 analytically ! ! D65 D(18,19,20,15) 0.0527 calculate D2E/DX2 analytically ! ! D66 D(18,19,20,21) 179.9457 calculate D2E/DX2 analytically ! ! D67 D(22,19,20,15) -179.9536 calculate D2E/DX2 analytically ! ! D68 D(22,19,20,21) -0.0607 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272181 -0.005443 -0.130332 2 6 0 0.124919 0.105523 1.365347 3 6 0 0.573806 -0.926070 2.190524 4 6 0 0.426150 -0.833078 3.570567 5 6 0 -0.169949 0.291079 4.131088 6 6 0 -0.616028 1.325944 3.312896 7 6 0 -0.469843 1.233998 1.935024 8 1 0 -0.808249 2.049922 1.304881 9 1 0 -1.069363 2.206881 3.749755 10 1 0 -0.279857 0.366163 5.205756 11 1 0 0.784530 -1.633130 4.206010 12 1 0 1.055837 -1.796876 1.758968 13 7 0 -1.015610 -0.391477 -0.762607 14 6 0 -1.588434 0.211568 -1.755308 15 6 0 -2.842797 -0.124869 -2.362070 16 6 0 -3.263867 0.671813 -3.443458 17 6 0 -4.463557 0.405137 -4.081848 18 6 0 -5.253045 -0.655204 -3.647534 19 6 0 -4.847152 -1.453795 -2.573428 20 6 0 -3.652559 -1.195479 -1.932810 21 1 0 -3.357743 -1.826376 -1.102091 22 1 0 -5.470685 -2.275024 -2.244742 23 1 0 -6.191869 -0.865942 -4.144824 24 1 0 -4.783792 1.019117 -4.913393 25 1 0 -2.643981 1.496132 -3.776471 26 1 0 -1.045324 1.061049 -2.159807 27 1 0 -1.484037 -1.182089 -0.329173 28 1 0 0.580013 0.934808 -0.588233 29 1 0 1.003733 -0.771274 -0.394721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507002 0.000000 3 C 2.514937 1.395207 0.000000 4 C 3.795436 2.415513 1.391031 0.000000 5 C 4.294544 2.787598 2.408405 1.390413 0.000000 6 C 3.797014 2.414824 2.783341 2.411203 1.392612 7 C 2.520418 1.397044 2.412547 2.783991 2.408678 8 H 2.729778 2.157579 3.398672 3.868948 3.389454 9 H 4.663602 3.395205 3.866082 3.392642 2.150502 10 H 5.377422 3.870467 3.389724 2.147200 1.082880 11 H 4.660014 3.395198 2.146281 1.082732 2.149238 12 H 2.718971 2.154220 1.084849 2.146463 3.389552 13 N 1.485665 2.464955 3.396030 4.588037 5.012912 14 C 2.479824 3.561644 4.641023 5.789195 6.055417 15 C 3.833798 4.770121 5.748149 6.810561 7.034076 16 C 4.892762 5.910090 7.001623 8.067061 8.190912 17 C 6.181446 7.128521 8.154127 9.165253 9.268247 18 C 6.581871 7.391223 8.252787 9.186178 9.340251 19 C 5.854401 6.531991 7.236057 8.120448 8.358909 20 C 4.479810 5.180712 5.910721 6.859617 7.149076 21 H 4.175699 4.685020 5.206625 6.094113 6.483195 22 H 6.527039 7.071812 7.617555 8.406526 8.679510 23 H 7.657712 8.438456 9.269014 10.164965 10.300143 24 H 7.034931 8.022011 9.107867 10.126781 10.179402 25 H 4.904392 6.003240 7.199045 8.296378 8.372722 26 H 2.644238 3.835259 5.049318 6.212096 6.398007 27 H 2.123285 2.667973 3.263302 4.356443 4.877600 28 H 1.090186 2.170553 3.344309 4.521583 4.821704 29 H 1.091590 2.153817 2.625318 4.007609 4.794692 6 7 8 9 10 6 C 0.000000 7 C 1.388652 0.000000 8 H 2.143179 1.085048 0.000000 9 H 1.082779 2.144568 2.463782 0.000000 10 H 2.148746 3.389236 4.281479 2.476187 0.000000 11 H 3.393425 3.866686 4.951603 4.288447 2.475800 12 H 3.868052 3.397778 4.298705 4.950735 4.282892 13 N 4.440599 3.196442 3.205922 5.207280 6.061082 14 C 5.279592 3.989380 3.654174 5.878471 7.084679 15 C 6.266465 5.093372 4.723942 6.777649 8.005108 16 C 7.286101 6.086928 5.520505 7.675584 9.154597 17 C 8.386513 7.269079 6.714420 8.723579 10.186483 18 C 8.595025 7.590327 7.183337 8.967419 10.205711 19 C 7.763901 6.834559 6.605304 8.225258 9.202616 20 C 6.564718 5.567061 5.394939 7.109184 8.048165 21 H 6.078341 5.189405 5.226769 6.711501 7.353199 22 H 8.211090 7.402168 7.283082 8.682920 9.456769 23 H 9.566188 8.609058 8.196641 9.899833 11.131187 24 H 9.226929 8.096736 7.452142 9.500415 11.095447 25 H 7.375681 6.116924 5.431089 7.721959 9.356619 26 H 5.495902 4.138687 3.610836 6.019670 7.437764 27 H 4.506477 3.463041 3.684117 5.319279 5.872187 28 H 4.099062 2.749280 2.598967 4.812146 5.884985 29 H 4.557233 3.408850 3.759132 5.508522 5.857193 11 12 13 14 15 11 H 0.000000 12 H 2.467476 0.000000 13 N 5.428570 3.553081 0.000000 14 C 6.676165 4.834889 1.295085 0.000000 15 C 7.653236 5.914212 2.442943 1.433449 0.000000 16 C 8.956375 7.198577 3.656803 2.422551 1.407623 17 C 10.019259 8.332329 4.851834 3.703592 2.421860 18 C 9.954236 8.386637 5.133051 4.214403 2.782619 19 C 8.815259 7.330255 4.369017 3.749933 2.414157 20 C 7.587121 6.013310 2.994878 2.504376 1.409320 21 H 6.735853 5.259869 2.767630 2.776755 2.178955 22 H 9.008438 7.671624 5.058871 4.636223 3.397459 23 H 10.908491 9.394182 6.201465 5.297399 3.865707 24 H 11.009275 9.303305 5.780829 4.564641 3.403735 25 H 9.234012 7.427896 3.911270 2.617133 2.160487 26 H 7.150567 5.285775 2.015659 1.086373 2.162919 27 H 5.090945 3.345035 1.016050 1.996758 2.663947 28 H 5.442510 3.632886 2.082174 2.566573 3.998129 29 H 4.685891 2.385990 2.087422 3.088123 4.368535 16 17 18 19 20 16 C 0.000000 17 C 1.384887 0.000000 18 C 2.399885 1.391489 0.000000 19 C 2.789614 2.424479 1.398642 0.000000 20 C 2.433088 2.799652 2.407017 1.379917 0.000000 21 H 3.425166 3.883481 3.382764 2.126497 1.083993 22 H 3.871797 3.401842 2.153836 1.082241 2.137359 23 H 3.380799 2.146316 1.083097 2.150144 3.383741 24 H 2.142778 1.082122 2.150801 3.405105 3.881752 25 H 1.083817 2.143451 3.384093 3.873415 3.414833 26 H 2.592528 3.976025 4.781607 4.577053 3.455592 27 H 4.037762 5.047712 5.049213 4.052289 2.697094 28 H 4.795507 6.158205 6.775841 6.253042 4.925512 29 H 5.439643 6.698515 7.052768 6.280562 4.922065 21 22 23 24 25 21 H 0.000000 22 H 2.443657 0.000000 23 H 4.267661 2.473041 0.000000 24 H 4.965528 4.294751 2.475243 0.000000 25 H 4.324445 4.955610 4.278153 2.469600 0.000000 26 H 3.847502 5.542600 5.842989 4.643289 2.314865 27 H 2.126801 4.556015 6.068182 6.062075 4.516879 28 H 4.836746 7.046843 7.858144 6.890900 4.568816 29 H 4.542696 6.899416 8.114736 7.557734 5.466551 26 27 28 29 26 H 0.000000 27 H 2.928372 0.000000 28 H 2.264399 2.967940 0.000000 29 H 3.266738 2.522314 1.768532 0.000000 Stoichiometry C14H14N(1+) Framework group C1[X(C14H14N)] Deg. of freedom 81 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 -1.292498 -1.337999 -0.850527 2 6 0 -2.438577 -0.539267 -0.285208 3 6 0 -3.308957 0.136611 -1.140911 4 6 0 -4.359132 0.886567 -0.621616 5 6 0 -4.543783 0.963451 0.754335 6 6 0 -3.680918 0.287469 1.613336 7 6 0 -2.631740 -0.460962 1.096200 8 1 0 -1.971263 -0.995251 1.771207 9 1 0 -3.831552 0.337256 2.684430 10 1 0 -5.364637 1.542611 1.158562 11 1 0 -5.036315 1.401577 -1.291315 12 1 0 -3.179677 0.064801 -2.215632 13 7 0 -0.015701 -0.587055 -0.736199 14 6 0 1.088151 -1.033302 -0.226672 15 6 0 2.322002 -0.318618 -0.079648 16 6 0 3.400088 -1.016355 0.496802 17 6 0 4.624390 -0.392111 0.668023 18 6 0 4.783748 0.931115 0.268122 19 6 0 3.720414 1.636361 -0.304719 20 6 0 2.497701 1.021186 -0.479948 21 1 0 1.687029 1.586607 -0.925090 22 1 0 3.857033 2.665387 -0.610803 23 1 0 5.740085 1.421890 0.401008 24 1 0 5.451283 -0.931762 1.110757 25 1 0 3.268910 -2.046804 0.806038 26 1 0 1.057870 -2.062190 0.120715 27 1 0 -0.055312 0.374637 -1.061681 28 1 0 -1.149938 -2.285317 -0.330170 29 1 0 -1.448944 -1.548933 -1.910055 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6720240 0.2252055 0.2210687 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 519 symmetry adapted cartesian basis functions of A symmetry. There are 489 symmetry adapted basis functions of A symmetry. 489 basis functions, 742 primitive gaussians, 519 cartesian basis functions 52 alpha electrons 52 beta electrons nuclear repulsion energy 850.3369683305 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 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= 489 RedAO= T EigKep= 1.00D-06 NBF= 489 NBsUse= 489 1.00D-06 EigRej= -1.00D+00 NBFU= 489 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269292/Gau-37706.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) = -596.613280056 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 489 NBasis= 489 NAE= 52 NBE= 52 NFC= 0 NFV= 0 NROrb= 489 NOA= 52 NOB= 52 NVA= 437 NVB= 437 **** Warning!!: The largest alpha MO coefficient is 0.23712040D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 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=11111111111111111111111111111 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.52D-14 1.11D-09 XBig12= 3.53D+02 1.23D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.52D-14 1.11D-09 XBig12= 6.39D+01 1.59D+00. 87 vectors produced by pass 2 Test12= 2.52D-14 1.11D-09 XBig12= 6.07D-01 8.62D-02. 87 vectors produced by pass 3 Test12= 2.52D-14 1.11D-09 XBig12= 2.30D-03 4.05D-03. 87 vectors produced by pass 4 Test12= 2.52D-14 1.11D-09 XBig12= 5.14D-06 1.63D-04. 79 vectors produced by pass 5 Test12= 2.52D-14 1.11D-09 XBig12= 5.61D-09 6.03D-06. 28 vectors produced by pass 6 Test12= 2.52D-14 1.11D-09 XBig12= 5.50D-12 1.91D-07. 3 vectors produced by pass 7 Test12= 2.52D-14 1.11D-09 XBig12= 5.57D-15 4.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 545 with 90 vectors. Isotropic polarizability for W= 0.000000 179.56 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.55914 -10.42954 -10.37572 -10.35428 -10.34196 Alpha occ. eigenvalues -- -10.34098 -10.33222 -10.32619 -10.32344 -10.31345 Alpha occ. eigenvalues -- -10.29795 -10.29747 -10.28970 -10.28906 -10.28821 Alpha occ. eigenvalues -- -1.16073 -1.02487 -0.98878 -0.94756 -0.91199 Alpha occ. eigenvalues -- -0.90606 -0.87002 -0.85198 -0.82757 -0.77652 Alpha occ. eigenvalues -- -0.76604 -0.73224 -0.72357 -0.70419 -0.67528 Alpha occ. eigenvalues -- -0.65026 -0.64115 -0.62036 -0.61028 -0.60123 Alpha occ. eigenvalues -- -0.58709 -0.58170 -0.57282 -0.57089 -0.54713 Alpha occ. eigenvalues -- -0.54275 -0.53964 -0.51215 -0.50750 -0.50236 Alpha occ. eigenvalues -- -0.48945 -0.47044 -0.46547 -0.41747 -0.41376 Alpha occ. eigenvalues -- -0.37833 -0.37616 Alpha virt. eigenvalues -- -0.24854 -0.16564 -0.14651 -0.13667 -0.13124 Alpha virt. eigenvalues -- -0.12872 -0.11814 -0.09926 -0.08762 -0.08290 Alpha virt. eigenvalues -- -0.07676 -0.07551 -0.06695 -0.06227 -0.06028 Alpha virt. eigenvalues -- -0.05583 -0.04858 -0.04175 -0.03683 -0.03274 Alpha virt. eigenvalues -- -0.02920 -0.02557 -0.02025 -0.01630 -0.01542 Alpha virt. eigenvalues -- -0.00585 -0.00351 0.00016 0.00720 0.00972 Alpha virt. eigenvalues -- 0.01575 0.01868 0.02231 0.02680 0.02988 Alpha virt. eigenvalues -- 0.03322 0.03585 0.03970 0.04229 0.04785 Alpha virt. eigenvalues -- 0.05087 0.05451 0.06208 0.06354 0.06483 Alpha virt. eigenvalues -- 0.07072 0.07197 0.07358 0.07924 0.08474 Alpha virt. eigenvalues -- 0.08722 0.09052 0.09235 0.09467 0.09754 Alpha virt. eigenvalues -- 0.10504 0.10630 0.10899 0.11200 0.11433 Alpha virt. eigenvalues -- 0.11741 0.12158 0.12555 0.12704 0.13248 Alpha virt. eigenvalues -- 0.13557 0.13670 0.13878 0.14408 0.14840 Alpha virt. eigenvalues -- 0.15019 0.15955 0.16248 0.16432 0.16951 Alpha virt. eigenvalues -- 0.17266 0.17391 0.18017 0.18512 0.18819 Alpha virt. eigenvalues -- 0.18964 0.19513 0.19904 0.21060 0.21282 Alpha virt. eigenvalues -- 0.21534 0.22272 0.22595 0.23757 0.25017 Alpha virt. eigenvalues -- 0.25852 0.26468 0.29458 0.31719 0.32282 Alpha virt. eigenvalues -- 0.33447 0.34885 0.35735 0.36486 0.37047 Alpha virt. eigenvalues -- 0.37922 0.38577 0.38975 0.39440 0.39640 Alpha virt. eigenvalues -- 0.39952 0.40151 0.40848 0.41338 0.41656 Alpha virt. eigenvalues -- 0.42275 0.42348 0.42805 0.43352 0.44329 Alpha virt. eigenvalues -- 0.44718 0.45329 0.46264 0.46993 0.47537 Alpha virt. eigenvalues -- 0.48274 0.49155 0.49666 0.49847 0.50303 Alpha virt. eigenvalues -- 0.51419 0.51664 0.51981 0.52854 0.53026 Alpha virt. eigenvalues -- 0.53565 0.53943 0.54338 0.54744 0.55260 Alpha virt. eigenvalues -- 0.55574 0.56322 0.56928 0.56998 0.57685 Alpha virt. eigenvalues -- 0.57886 0.59242 0.59445 0.60139 0.60705 Alpha virt. eigenvalues -- 0.61492 0.61949 0.63216 0.63566 0.65299 Alpha virt. eigenvalues -- 0.66155 0.66426 0.66646 0.67066 0.67542 Alpha virt. eigenvalues -- 0.67793 0.68436 0.68831 0.69262 0.69513 Alpha virt. eigenvalues -- 0.69984 0.70535 0.70840 0.71593 0.71785 Alpha virt. eigenvalues -- 0.71884 0.72749 0.73302 0.74225 0.74691 Alpha virt. eigenvalues -- 0.75007 0.75889 0.78375 0.78958 0.81366 Alpha virt. eigenvalues -- 0.81903 0.84286 0.85486 0.86677 0.89929 Alpha virt. eigenvalues -- 0.90384 0.91523 0.92703 0.93130 0.94114 Alpha virt. eigenvalues -- 0.96992 0.97872 0.98930 0.99683 1.01259 Alpha virt. eigenvalues -- 1.02079 1.05228 1.06249 1.07235 1.07946 Alpha virt. eigenvalues -- 1.08716 1.09359 1.10136 1.12053 1.12397 Alpha virt. eigenvalues -- 1.12541 1.14992 1.16516 1.17752 1.18329 Alpha virt. eigenvalues -- 1.18616 1.19216 1.19617 1.20289 1.20815 Alpha virt. eigenvalues -- 1.21506 1.21941 1.22577 1.23976 1.25084 Alpha virt. eigenvalues -- 1.25518 1.27606 1.28179 1.30170 1.30948 Alpha virt. eigenvalues -- 1.34694 1.35770 1.35923 1.38511 1.38876 Alpha virt. eigenvalues -- 1.41022 1.41189 1.42767 1.43456 1.44488 Alpha virt. eigenvalues -- 1.44993 1.46257 1.46369 1.48567 1.49407 Alpha virt. eigenvalues -- 1.51777 1.54028 1.54356 1.55470 1.57414 Alpha virt. eigenvalues -- 1.59268 1.62058 1.63068 1.63384 1.64481 Alpha virt. eigenvalues -- 1.66401 1.67255 1.70060 1.72656 1.76050 Alpha virt. eigenvalues -- 1.77340 1.78098 1.81211 1.81714 1.84895 Alpha virt. eigenvalues -- 1.86498 1.88861 1.90657 1.94340 1.96937 Alpha virt. eigenvalues -- 2.01319 2.04536 2.06136 2.09070 2.11142 Alpha virt. eigenvalues -- 2.13924 2.16843 2.19172 2.20064 2.21249 Alpha virt. eigenvalues -- 2.21654 2.22410 2.23337 2.25738 2.33010 Alpha virt. eigenvalues -- 2.40432 2.43522 2.46537 2.48636 2.49299 Alpha virt. eigenvalues -- 2.53130 2.53683 2.54022 2.54693 2.56651 Alpha virt. eigenvalues -- 2.58601 2.59332 2.60630 2.61460 2.62586 Alpha virt. eigenvalues -- 2.62973 2.63793 2.64398 2.65248 2.66796 Alpha virt. eigenvalues -- 2.68465 2.68893 2.69585 2.72296 2.72539 Alpha virt. eigenvalues -- 2.72948 2.73064 2.73485 2.74783 2.76745 Alpha virt. eigenvalues -- 2.78577 2.80332 2.81573 2.83345 2.84492 Alpha virt. eigenvalues -- 2.86206 2.92964 2.93868 2.94821 2.95648 Alpha virt. eigenvalues -- 2.97752 2.97938 2.98881 2.99673 3.00187 Alpha virt. eigenvalues -- 3.01800 3.03809 3.03935 3.05631 3.06465 Alpha virt. eigenvalues -- 3.11193 3.12054 3.12815 3.13884 3.14087 Alpha virt. eigenvalues -- 3.14454 3.16142 3.17251 3.17832 3.18467 Alpha virt. eigenvalues -- 3.18895 3.20043 3.20565 3.21311 3.23400 Alpha virt. eigenvalues -- 3.23692 3.26544 3.28331 3.29458 3.30146 Alpha virt. eigenvalues -- 3.31242 3.32329 3.33069 3.33523 3.35680 Alpha virt. eigenvalues -- 3.37181 3.38563 3.39716 3.40728 3.41276 Alpha virt. eigenvalues -- 3.42651 3.42916 3.43894 3.44570 3.45036 Alpha virt. eigenvalues -- 3.46475 3.47332 3.48720 3.49224 3.49399 Alpha virt. eigenvalues -- 3.49900 3.52414 3.53320 3.53775 3.54126 Alpha virt. eigenvalues -- 3.57324 3.58678 3.60378 3.60684 3.61746 Alpha virt. eigenvalues -- 3.62527 3.64008 3.64882 3.66111 3.70540 Alpha virt. eigenvalues -- 3.71035 3.71944 3.75294 3.76329 3.76496 Alpha virt. eigenvalues -- 3.77372 3.78483 3.78855 3.79985 3.81002 Alpha virt. eigenvalues -- 3.81974 3.82618 3.84412 3.85159 3.86427 Alpha virt. eigenvalues -- 3.89380 3.96884 3.98195 3.98478 4.01358 Alpha virt. eigenvalues -- 4.06859 4.09619 4.17906 4.39274 4.42360 Alpha virt. eigenvalues -- 4.44329 4.46531 4.53087 4.54020 4.65321 Alpha virt. eigenvalues -- 4.71052 4.73673 4.75804 4.79746 4.81750 Alpha virt. eigenvalues -- 4.91119 4.99064 5.13550 5.17900 5.19427 Alpha virt. eigenvalues -- 5.41035 5.50549 23.53683 23.54970 23.78760 Alpha virt. eigenvalues -- 23.80664 23.86769 23.89051 23.90361 23.93887 Alpha virt. eigenvalues -- 23.95655 23.96289 23.98525 24.00220 24.00932 Alpha virt. eigenvalues -- 24.06575 35.47303 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.008243 -1.121593 0.046938 -0.323457 0.029075 -0.296341 2 C -1.121593 6.777486 -0.714723 0.488140 -0.458953 0.421474 3 C 0.046938 -0.714723 7.114979 -0.180970 0.335806 -0.536810 4 C -0.323457 0.488140 -0.180970 5.524001 0.260210 0.423540 5 C 0.029075 -0.458953 0.335806 0.260210 5.094417 0.259318 6 C -0.296341 0.421474 -0.536810 0.423540 0.259318 5.694901 7 C 0.489368 0.034497 -0.329538 -0.373049 0.131693 -0.132083 8 H 0.015922 -0.091696 0.045624 -0.013509 0.025241 -0.036576 9 H 0.001081 0.030301 -0.009205 0.025338 -0.068188 0.428809 10 H 0.000310 -0.004754 0.033340 -0.079235 0.443558 -0.085693 11 H 0.004516 0.016701 -0.046112 0.412745 -0.058677 0.022113 12 H -0.012772 -0.041216 0.345549 -0.005781 0.020304 -0.002589 13 N 0.077601 0.049520 0.022586 0.006337 0.003412 0.038369 14 C 0.125626 0.001316 -0.021495 0.012146 0.000236 -0.012289 15 C -0.333997 -0.007266 0.150291 -0.007501 -0.001803 -0.026691 16 C 0.141992 -0.023913 -0.015503 0.001623 -0.001483 -0.002414 17 C -0.029463 -0.003804 0.003026 0.000051 -0.000199 -0.002715 18 C 0.002643 0.000334 0.000172 -0.000084 0.000092 -0.000227 19 C 0.007416 -0.003508 0.002430 -0.000775 0.000977 0.003877 20 C -0.133951 -0.005469 0.038195 -0.002448 0.004701 -0.009543 21 H 0.004726 -0.000174 0.000824 -0.000301 0.000082 -0.000562 22 H -0.000170 0.000029 -0.000057 0.000005 -0.000002 0.000010 23 H -0.000003 0.000000 -0.000001 -0.000000 0.000000 -0.000000 24 H 0.000011 0.000002 0.000001 -0.000000 0.000000 -0.000001 25 H 0.000222 0.000040 -0.000122 0.000013 -0.000004 0.000168 26 H -0.008533 -0.004056 -0.005522 0.000231 -0.000113 0.001964 27 H -0.028585 0.021245 -0.024694 0.000734 -0.000928 0.004310 28 H 0.409340 -0.041509 -0.012472 0.003163 -0.001431 0.007905 29 H 0.455996 -0.096700 -0.011847 0.006277 -0.000868 0.004290 7 8 9 10 11 12 1 C 0.489368 0.015922 0.001081 0.000310 0.004516 -0.012772 2 C 0.034497 -0.091696 0.030301 -0.004754 0.016701 -0.041216 3 C -0.329538 0.045624 -0.009205 0.033340 -0.046112 0.345549 4 C -0.373049 -0.013509 0.025338 -0.079235 0.412745 -0.005781 5 C 0.131693 0.025241 -0.068188 0.443558 -0.058677 0.020304 6 C -0.132083 -0.036576 0.428809 -0.085693 0.022113 -0.002589 7 C 6.154989 0.383942 -0.064442 0.036468 -0.007787 0.037323 8 H 0.383942 0.574811 -0.005795 -0.000382 0.000087 -0.000372 9 H -0.064442 -0.005795 0.556575 -0.004893 -0.000332 0.000085 10 H 0.036468 -0.000382 -0.004893 0.553354 -0.004995 -0.000366 11 H -0.007787 0.000087 -0.000332 -0.004995 0.554506 -0.005460 12 H 0.037323 -0.000372 0.000085 -0.000366 -0.005460 0.563416 13 N -0.042220 0.007854 0.000067 -0.000048 -0.000033 0.002521 14 C 0.098516 -0.002907 -0.000154 -0.000111 0.000191 -0.003276 15 C -0.207955 0.002590 -0.000040 -0.000011 0.000132 -0.000880 16 C 0.007546 -0.002215 0.000020 0.000003 -0.000001 0.000144 17 C -0.005910 -0.000090 -0.000000 -0.000000 0.000000 -0.000015 18 C -0.000115 -0.000012 0.000000 -0.000000 -0.000000 0.000002 19 C 0.005924 0.000647 -0.000005 -0.000002 0.000001 -0.000028 20 C -0.005719 0.002845 -0.000038 -0.000018 0.000007 -0.000626 21 H -0.000732 -0.000004 0.000000 0.000000 0.000000 0.000002 22 H 0.000054 -0.000000 -0.000000 0.000000 -0.000000 -0.000000 23 H 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 24 H -0.000007 -0.000000 0.000000 0.000000 -0.000000 -0.000000 25 H 0.000802 0.000001 -0.000000 0.000000 -0.000000 0.000000 26 H 0.008728 -0.000151 -0.000001 0.000000 -0.000000 -0.000002 27 H 0.021233 0.000350 -0.000004 0.000001 0.000020 -0.000046 28 H -0.005173 0.001941 -0.000032 -0.000002 0.000017 0.000147 29 H 0.013974 -0.000064 0.000017 -0.000003 -0.000059 0.004816 13 14 15 16 17 18 1 C 0.077601 0.125626 -0.333997 0.141992 -0.029463 0.002643 2 C 0.049520 0.001316 -0.007266 -0.023913 -0.003804 0.000334 3 C 0.022586 -0.021495 0.150291 -0.015503 0.003026 0.000172 4 C 0.006337 0.012146 -0.007501 0.001623 0.000051 -0.000084 5 C 0.003412 0.000236 -0.001803 -0.001483 -0.000199 0.000092 6 C 0.038369 -0.012289 -0.026691 -0.002414 -0.002715 -0.000227 7 C -0.042220 0.098516 -0.207955 0.007546 -0.005910 -0.000115 8 H 0.007854 -0.002907 0.002590 -0.002215 -0.000090 -0.000012 9 H 0.000067 -0.000154 -0.000040 0.000020 -0.000000 0.000000 10 H -0.000048 -0.000111 -0.000011 0.000003 -0.000000 -0.000000 11 H -0.000033 0.000191 0.000132 -0.000001 0.000000 -0.000000 12 H 0.002521 -0.003276 -0.000880 0.000144 -0.000015 0.000002 13 N 6.300652 0.435623 -0.218467 -0.209458 -0.002111 -0.003909 14 C 0.435623 9.024628 -4.096126 2.266091 -1.030902 0.051972 15 C -0.218467 -4.096126 10.235887 -2.309902 1.201901 -0.336354 16 C -0.209458 2.266091 -2.309902 8.350503 -0.987492 0.176235 17 C -0.002111 -1.030902 1.201901 -0.987492 5.934496 0.382986 18 C -0.003909 0.051972 -0.336354 0.176235 0.382986 4.938275 19 C 0.077261 0.252744 -0.277449 -0.295383 0.156546 0.404406 20 C 0.170630 -0.977738 1.232728 -1.090913 0.250627 0.001466 21 H 0.000369 -0.004601 -0.080777 0.006392 -0.000627 0.009349 22 H -0.000124 -0.003897 0.037435 -0.006223 0.022437 -0.065445 23 H 0.000006 -0.001452 -0.002881 0.028980 -0.065407 0.440364 24 H 0.000027 0.002797 0.021419 -0.039720 0.410464 -0.060229 25 H 0.000652 0.051195 -0.150490 0.452955 -0.023469 0.019220 26 H -0.055628 0.349355 0.013722 0.037465 0.010942 0.002386 27 H 0.338668 -0.018799 -0.016658 0.005135 0.000369 0.000106 28 H -0.081280 -0.008717 0.051240 0.012216 0.000497 0.000094 29 H -0.017973 -0.006686 -0.011646 -0.002814 -0.000133 -0.000052 19 20 21 22 23 24 1 C 0.007416 -0.133951 0.004726 -0.000170 -0.000003 0.000011 2 C -0.003508 -0.005469 -0.000174 0.000029 0.000000 0.000002 3 C 0.002430 0.038195 0.000824 -0.000057 -0.000001 0.000001 4 C -0.000775 -0.002448 -0.000301 0.000005 -0.000000 -0.000000 5 C 0.000977 0.004701 0.000082 -0.000002 0.000000 0.000000 6 C 0.003877 -0.009543 -0.000562 0.000010 -0.000000 -0.000001 7 C 0.005924 -0.005719 -0.000732 0.000054 0.000000 -0.000007 8 H 0.000647 0.002845 -0.000004 -0.000000 0.000000 -0.000000 9 H -0.000005 -0.000038 0.000000 -0.000000 -0.000000 0.000000 10 H -0.000002 -0.000018 0.000000 0.000000 -0.000000 0.000000 11 H 0.000001 0.000007 0.000000 -0.000000 0.000000 -0.000000 12 H -0.000028 -0.000626 0.000002 -0.000000 0.000000 -0.000000 13 N 0.077261 0.170630 0.000369 -0.000124 0.000006 0.000027 14 C 0.252744 -0.977738 -0.004601 -0.003897 -0.001452 0.002797 15 C -0.277449 1.232728 -0.080777 0.037435 -0.002881 0.021419 16 C -0.295383 -1.090913 0.006392 -0.006223 0.028980 -0.039720 17 C 0.156546 0.250627 -0.000627 0.022437 -0.065407 0.410464 18 C 0.404406 0.001466 0.009349 -0.065445 0.440364 -0.060229 19 C 5.853629 -0.256178 -0.100755 0.418758 -0.081838 0.018738 20 C -0.256178 6.502903 0.496976 -0.053693 0.028249 -0.004612 21 H -0.100755 0.496976 0.572383 -0.005299 -0.000341 0.000083 22 H 0.418758 -0.053693 -0.005299 0.535087 -0.004540 -0.000276 23 H -0.081838 0.028249 -0.000341 -0.004540 0.531351 -0.004732 24 H 0.018738 -0.004612 0.000083 -0.000276 -0.004732 0.533831 25 H -0.002496 -0.010130 -0.000367 0.000067 -0.000293 -0.005130 26 H -0.012772 -0.016644 -0.000154 0.000024 -0.000004 -0.000040 27 H -0.006921 0.016037 0.010669 0.000020 -0.000004 0.000002 28 H -0.001856 -0.015402 0.000000 0.000000 0.000000 0.000000 29 H 0.000561 0.004214 0.000033 0.000000 -0.000000 0.000000 25 26 27 28 29 1 C 0.000222 -0.008533 -0.028585 0.409340 0.455996 2 C 0.000040 -0.004056 0.021245 -0.041509 -0.096700 3 C -0.000122 -0.005522 -0.024694 -0.012472 -0.011847 4 C 0.000013 0.000231 0.000734 0.003163 0.006277 5 C -0.000004 -0.000113 -0.000928 -0.001431 -0.000868 6 C 0.000168 0.001964 0.004310 0.007905 0.004290 7 C 0.000802 0.008728 0.021233 -0.005173 0.013974 8 H 0.000001 -0.000151 0.000350 0.001941 -0.000064 9 H -0.000000 -0.000001 -0.000004 -0.000032 0.000017 10 H 0.000000 0.000000 0.000001 -0.000002 -0.000003 11 H -0.000000 -0.000000 0.000020 0.000017 -0.000059 12 H 0.000000 -0.000002 -0.000046 0.000147 0.004816 13 N 0.000652 -0.055628 0.338668 -0.081280 -0.017973 14 C 0.051195 0.349355 -0.018799 -0.008717 -0.006686 15 C -0.150490 0.013722 -0.016658 0.051240 -0.011646 16 C 0.452955 0.037465 0.005135 0.012216 -0.002814 17 C -0.023469 0.010942 0.000369 0.000497 -0.000133 18 C 0.019220 0.002386 0.000106 0.000094 -0.000052 19 C -0.002496 -0.012772 -0.006921 -0.001856 0.000561 20 C -0.010130 -0.016644 0.016037 -0.015402 0.004214 21 H -0.000367 -0.000154 0.010669 0.000000 0.000033 22 H 0.000067 0.000024 0.000020 0.000000 0.000000 23 H -0.000293 -0.000004 -0.000004 0.000000 -0.000000 24 H -0.005130 -0.000040 0.000002 0.000000 0.000000 25 H 0.539319 0.007859 -0.000005 0.000023 0.000006 26 H 0.007859 0.506300 0.007240 0.009805 0.000394 27 H -0.000005 0.007240 0.414180 0.007092 -0.001324 28 H 0.000023 0.009805 0.007092 0.526845 -0.020552 29 H 0.000006 0.000394 -0.001324 -0.020552 0.506329 Mulliken charges: 1 1 C -0.532163 2 C 0.778250 3 C -0.230689 4 C -0.177444 5 C -0.016472 6 C -0.166512 7 C -0.250328 8 H 0.091919 9 H 0.110838 10 H 0.113481 11 H 0.112418 12 H 0.099121 13 N 0.099098 14 C -0.483286 15 C 1.139553 16 C -0.499866 17 C -0.222006 18 C 0.036325 19 C -0.163949 20 C -0.166455 21 H 0.092806 22 H 0.125798 23 H 0.132547 24 H 0.127369 25 H 0.119967 26 H 0.147205 27 H 0.250560 28 H 0.158101 29 H 0.173816 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.200246 2 C 0.778250 3 C -0.131569 4 C -0.065027 5 C 0.097009 6 C -0.055674 7 C -0.158409 13 N 0.349658 14 C -0.336081 15 C 1.139553 16 C -0.379899 17 C -0.094637 18 C 0.168873 19 C -0.038152 20 C -0.073649 APT charges: 1 1 C 0.521687 2 C -0.105291 3 C -0.023235 4 C -0.043326 5 C 0.003195 6 C -0.028084 7 C -0.062626 8 H 0.038842 9 H 0.052029 10 H 0.058209 11 H 0.055552 12 H 0.048554 13 N -0.671095 14 C 0.963832 15 C -0.485504 16 C 0.163853 17 C -0.128301 18 C 0.129860 19 C -0.177842 20 C 0.087663 21 H 0.049425 22 H 0.071034 23 H 0.079455 24 H 0.073564 25 H 0.067685 26 H 0.082602 27 H 0.206001 28 H -0.011344 29 H -0.016394 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.493949 2 C -0.105291 3 C 0.025319 4 C 0.012227 5 C 0.061404 6 C 0.023945 7 C -0.023784 13 N -0.465094 14 C 1.046433 15 C -0.485504 16 C 0.231537 17 C -0.054737 18 C 0.209314 19 C -0.106808 20 C 0.137089 Electronic spatial extent (au): = 4875.2719 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8107 Y= -0.9673 Z= -0.9591 Tot= 4.0469 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2658 YY= -73.3752 ZZ= -79.4088 XY= -1.5207 XZ= 3.6320 YZ= -2.7714 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 29.4175 YY= -11.6920 ZZ= -17.7255 XY= -1.5207 XZ= 3.6320 YZ= -2.7714 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 105.4954 YYY= -7.8670 ZZZ= -1.9925 XYY= 26.5908 XXY= 55.2215 XXZ= 31.0089 XZZ= -25.9526 YZZ= -1.8504 YYZ= -3.8794 XYZ= -12.7797 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4326.5024 YYYY= -517.8296 ZZZZ= -426.1136 XXXY= -95.8541 XXXZ= 117.7496 YYYX= 27.7317 YYYZ= -14.9528 ZZZX= -10.8175 ZZZY= 2.8601 XXYY= -912.6426 XXZZ= -960.3560 YYZZ= -168.6037 XXYZ= -24.5810 YYXZ= 5.2003 ZZXY= -16.4252 N-N= 8.503369683305D+02 E-N=-3.069472834570D+03 KE= 5.940231668140D+02 Exact polarizability: 262.288 -4.511 143.130 13.985 -7.506 133.249 Approx polarizability: 360.672 -8.843 246.233 32.784 -17.712 230.085 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 --- -3.0281 -1.5877 0.0002 0.0003 0.0006 4.0740 Low frequencies --- 23.4016 26.1774 38.1585 Diagonal vibrational polarizability: 32.8882101 13.9847413 19.9246367 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 -- 23.3959 26.1730 38.1557 Red. masses -- 3.8043 3.8614 4.9461 Frc consts -- 0.0012 0.0016 0.0042 IR Inten -- 0.1547 0.2454 0.6166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.08 -0.00 0.05 -0.11 -0.03 -0.14 -0.02 2 6 0.01 -0.01 -0.03 0.01 0.03 -0.05 0.03 -0.07 -0.01 3 6 0.05 0.09 0.02 -0.15 -0.12 -0.01 0.06 -0.02 -0.00 4 6 0.08 0.10 0.08 -0.15 -0.16 0.05 0.14 0.09 0.01 5 6 0.07 -0.00 0.08 0.02 -0.04 0.07 0.20 0.15 0.01 6 6 0.04 -0.11 0.03 0.18 0.12 0.03 0.17 0.10 0.00 7 6 0.01 -0.11 -0.02 0.17 0.15 -0.03 0.08 -0.01 -0.01 8 1 -0.02 -0.20 -0.06 0.30 0.27 -0.06 0.06 -0.04 -0.01 9 1 0.03 -0.19 0.04 0.31 0.21 0.04 0.21 0.15 0.01 10 1 0.09 -0.00 0.12 0.02 -0.07 0.11 0.27 0.24 0.02 11 1 0.10 0.18 0.12 -0.27 -0.28 0.09 0.17 0.13 0.01 12 1 0.05 0.17 0.02 -0.27 -0.21 -0.01 0.01 -0.07 -0.01 13 7 -0.00 -0.02 -0.10 0.00 0.03 -0.09 -0.02 -0.15 -0.08 14 6 -0.03 0.01 -0.01 -0.02 0.02 -0.06 -0.02 -0.11 -0.05 15 6 -0.03 0.01 -0.01 -0.01 0.00 -0.02 -0.05 -0.05 -0.02 16 6 -0.09 0.07 0.17 -0.05 -0.01 0.04 -0.01 -0.01 -0.07 17 6 -0.09 0.07 0.19 -0.05 -0.02 0.10 -0.05 0.06 -0.03 18 6 -0.04 0.02 0.03 -0.01 -0.03 0.10 -0.15 0.11 0.07 19 6 0.02 -0.05 -0.16 0.03 -0.02 0.04 -0.20 0.07 0.12 20 6 0.03 -0.05 -0.18 0.03 -0.01 -0.02 -0.15 -0.01 0.08 21 1 0.07 -0.10 -0.34 0.06 0.00 -0.07 -0.20 -0.03 0.13 22 1 0.06 -0.09 -0.29 0.06 -0.03 0.03 -0.27 0.10 0.20 23 1 -0.05 0.02 0.05 -0.01 -0.04 0.14 -0.18 0.17 0.11 24 1 -0.14 0.12 0.34 -0.08 -0.03 0.14 -0.01 0.09 -0.07 25 1 -0.13 0.11 0.29 -0.08 -0.01 0.04 0.07 -0.04 -0.13 26 1 -0.06 0.04 0.07 -0.04 0.02 -0.07 0.01 -0.10 -0.03 27 1 0.02 -0.04 -0.16 0.02 0.04 -0.09 -0.03 -0.16 -0.11 28 1 -0.00 -0.02 -0.11 0.00 0.02 -0.17 -0.03 -0.12 0.02 29 1 -0.04 0.02 -0.08 -0.03 0.11 -0.12 -0.07 -0.18 -0.01 4 5 6 A A A Frequencies -- 87.4315 134.8362 154.7969 Red. masses -- 3.8633 3.9630 2.9629 Frc consts -- 0.0174 0.0425 0.0418 IR Inten -- 0.4576 1.0566 1.0878 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.10 -0.01 -0.11 0.09 0.00 0.01 -0.06 2 6 0.01 -0.01 -0.07 -0.04 -0.13 0.06 -0.08 -0.12 -0.06 3 6 -0.01 0.00 -0.03 0.01 -0.12 0.02 -0.08 -0.09 -0.04 4 6 0.01 0.00 0.01 0.07 -0.02 -0.02 0.01 0.02 0.00 5 6 0.06 -0.02 0.02 0.07 0.07 -0.03 0.11 0.09 0.01 6 6 0.08 -0.04 -0.02 -0.00 0.02 0.01 0.07 0.01 -0.02 7 6 0.06 -0.03 -0.06 -0.05 -0.08 0.06 -0.03 -0.11 -0.06 8 1 0.07 -0.05 -0.09 -0.10 -0.10 0.08 -0.03 -0.15 -0.08 9 1 0.11 -0.05 -0.01 -0.02 0.07 0.01 0.13 0.05 -0.01 10 1 0.08 -0.01 0.05 0.12 0.16 -0.06 0.21 0.21 0.04 11 1 -0.00 0.02 0.04 0.11 0.00 -0.05 0.02 0.06 0.03 12 1 -0.04 0.02 -0.04 0.02 -0.18 0.03 -0.13 -0.10 -0.04 13 7 0.01 -0.01 -0.07 -0.07 0.04 -0.12 -0.07 0.10 0.24 14 6 -0.09 0.08 0.21 -0.05 0.17 -0.06 0.01 0.00 -0.02 15 6 -0.08 0.07 0.20 -0.04 0.14 -0.07 -0.00 0.02 0.03 16 6 -0.06 0.04 0.11 -0.11 0.04 -0.06 -0.00 0.01 0.02 17 6 0.01 -0.04 -0.11 -0.06 -0.09 0.01 0.00 0.01 0.01 18 6 0.04 -0.07 -0.19 0.06 -0.09 0.06 0.02 -0.00 -0.03 19 6 -0.00 -0.01 -0.03 0.14 0.03 0.06 0.02 -0.01 -0.04 20 6 -0.07 0.06 0.16 0.08 0.15 -0.02 0.01 0.01 -0.00 21 1 -0.11 0.11 0.30 0.13 0.23 -0.01 0.03 -0.01 -0.05 22 1 0.01 -0.02 -0.06 0.24 0.03 0.11 0.04 -0.02 -0.09 23 1 0.10 -0.13 -0.37 0.10 -0.17 0.12 0.03 -0.02 -0.06 24 1 0.04 -0.08 -0.21 -0.12 -0.18 0.01 -0.00 0.01 0.02 25 1 -0.08 0.06 0.17 -0.21 0.04 -0.09 -0.00 0.01 0.02 26 1 -0.15 0.14 0.40 -0.03 0.20 0.04 0.10 -0.10 -0.31 27 1 0.08 -0.08 -0.29 -0.16 -0.01 -0.26 -0.17 0.21 0.58 28 1 0.00 -0.02 -0.13 0.13 -0.01 0.23 0.00 -0.07 -0.21 29 1 0.02 0.03 -0.10 -0.07 -0.29 0.13 0.15 0.19 -0.12 7 8 9 A A A Frequencies -- 245.6647 278.3822 305.1297 Red. masses -- 3.6833 3.5229 3.5079 Frc consts -- 0.1310 0.1609 0.1924 IR Inten -- 0.1428 1.0016 5.0446 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.03 0.05 0.06 0.03 0.07 0.17 -0.10 2 6 0.12 0.03 0.07 0.02 0.00 -0.02 0.03 -0.05 0.13 3 6 0.19 0.03 0.02 0.04 -0.00 -0.03 0.01 -0.14 0.08 4 6 0.11 -0.05 -0.05 0.04 -0.02 -0.02 0.03 -0.06 -0.03 5 6 -0.00 -0.13 -0.06 0.05 -0.05 -0.02 0.04 0.10 -0.05 6 6 0.04 -0.01 -0.00 0.05 -0.03 -0.01 -0.08 0.02 0.02 7 6 0.13 0.08 0.06 0.05 -0.01 -0.02 -0.08 -0.07 0.12 8 1 0.15 0.14 0.09 0.08 -0.01 -0.04 -0.16 -0.08 0.19 9 1 -0.02 0.01 -0.01 0.05 -0.03 -0.01 -0.15 0.07 0.01 10 1 -0.11 -0.25 -0.11 0.04 -0.06 -0.01 0.11 0.24 -0.10 11 1 0.12 -0.08 -0.08 0.03 -0.01 -0.00 0.07 -0.09 -0.10 12 1 0.28 0.04 0.03 0.06 0.00 -0.03 0.05 -0.23 0.09 13 7 -0.04 0.10 0.08 -0.02 0.10 0.11 0.08 0.14 -0.13 14 6 -0.01 0.01 -0.11 -0.09 0.11 0.24 -0.01 0.03 -0.03 15 6 -0.09 0.04 0.01 -0.01 -0.02 -0.05 0.02 -0.08 0.03 16 6 -0.14 -0.01 0.02 -0.01 -0.06 -0.13 0.03 -0.05 0.04 17 6 -0.12 -0.05 0.01 -0.03 -0.05 -0.08 0.01 0.01 0.00 18 6 -0.08 -0.08 -0.07 -0.10 0.02 0.14 -0.05 0.01 -0.03 19 6 -0.06 -0.02 -0.03 -0.05 -0.01 -0.00 -0.08 -0.02 -0.01 20 6 -0.10 0.04 0.03 0.00 -0.06 -0.16 -0.04 -0.08 0.02 21 1 -0.09 0.05 0.02 0.02 -0.09 -0.24 -0.08 -0.11 0.05 22 1 -0.01 -0.04 -0.07 -0.05 0.01 0.05 -0.12 -0.02 -0.02 23 1 -0.04 -0.13 -0.15 -0.17 0.09 0.36 -0.06 0.04 -0.06 24 1 -0.13 -0.06 0.02 -0.02 -0.06 -0.12 0.04 0.06 0.00 25 1 -0.19 -0.00 0.01 -0.02 -0.08 -0.17 0.06 -0.05 0.06 26 1 0.06 -0.09 -0.40 -0.22 0.21 0.54 -0.16 0.04 -0.01 27 1 -0.16 0.20 0.39 0.09 0.00 -0.19 0.18 0.13 -0.18 28 1 0.09 0.02 0.01 0.06 0.06 0.03 0.20 0.05 -0.35 29 1 0.03 0.05 0.03 0.13 0.06 0.02 -0.05 0.40 -0.12 10 11 12 A A A Frequencies -- 369.7799 401.0388 412.2850 Red. masses -- 2.3248 2.7106 2.8291 Frc consts -- 0.1873 0.2569 0.2833 IR Inten -- 3.5787 0.0204 0.0452 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 0.17 0.00 -0.00 0.01 -0.01 -0.01 -0.00 2 6 -0.00 0.05 -0.07 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 3 6 -0.06 0.00 -0.06 -0.00 0.00 -0.00 -0.12 -0.16 -0.01 4 6 -0.03 -0.01 0.02 -0.00 0.00 0.00 0.12 0.17 0.01 5 6 0.05 0.02 0.03 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 0.03 -0.05 -0.01 -0.00 -0.00 0.00 -0.12 -0.16 -0.01 7 6 -0.01 -0.03 -0.08 -0.00 0.00 -0.00 0.12 0.16 0.01 8 1 -0.01 -0.09 -0.13 0.00 0.00 -0.01 0.29 0.39 0.02 9 1 0.05 -0.10 0.00 0.00 -0.00 0.00 -0.25 -0.35 -0.02 10 1 0.09 0.06 0.06 0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 -0.08 -0.01 0.06 -0.00 0.00 0.00 0.27 0.37 0.02 12 1 -0.12 -0.00 -0.07 -0.01 0.00 -0.00 -0.27 -0.36 -0.01 13 7 0.03 0.13 -0.04 -0.00 0.01 -0.00 -0.01 0.01 -0.00 14 6 0.01 0.05 -0.07 0.01 -0.01 -0.04 -0.01 0.01 -0.00 15 6 0.03 -0.06 -0.00 0.01 -0.01 -0.01 0.00 -0.01 0.01 16 6 0.02 -0.05 0.04 -0.06 0.06 0.20 0.01 -0.00 0.00 17 6 -0.01 0.00 0.04 0.05 -0.05 -0.16 0.01 0.01 -0.00 18 6 -0.04 -0.01 -0.05 0.01 -0.01 -0.03 0.01 0.01 0.00 19 6 -0.06 -0.02 -0.01 -0.06 0.06 0.19 0.00 -0.00 -0.00 20 6 -0.04 -0.05 0.05 0.05 -0.06 -0.15 0.00 -0.01 0.01 21 1 -0.09 -0.07 0.11 0.14 -0.16 -0.44 0.00 -0.01 0.00 22 1 -0.09 -0.02 -0.01 -0.13 0.13 0.37 -0.01 -0.00 -0.01 23 1 -0.03 -0.01 -0.11 0.03 -0.03 -0.10 0.00 0.01 0.00 24 1 0.01 0.06 0.07 0.12 -0.11 -0.35 0.01 0.01 -0.00 25 1 0.03 -0.05 0.05 -0.14 0.15 0.46 0.02 -0.01 0.00 26 1 -0.08 0.05 -0.09 0.01 -0.02 -0.07 -0.02 0.00 -0.01 27 1 0.02 0.11 -0.08 -0.03 0.04 0.08 -0.03 0.01 0.01 28 1 0.15 0.26 0.58 0.01 0.02 0.04 0.01 -0.01 -0.01 29 1 0.12 -0.44 0.26 0.00 -0.04 0.02 -0.02 -0.00 -0.00 13 14 15 A A A Frequencies -- 432.0070 470.9435 505.1366 Red. masses -- 4.1931 2.8533 4.1193 Frc consts -- 0.4611 0.3729 0.6193 IR Inten -- 4.7104 1.9097 31.2146 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.08 0.02 0.03 -0.02 0.01 -0.18 0.08 0.05 2 6 0.10 0.13 -0.01 0.05 0.05 -0.01 0.07 0.25 0.06 3 6 -0.06 -0.05 -0.00 -0.01 -0.00 0.01 0.02 -0.01 -0.06 4 6 -0.06 -0.04 0.02 -0.03 -0.02 0.01 -0.02 -0.11 -0.09 5 6 0.06 0.13 0.02 0.01 0.05 0.01 0.21 0.04 -0.06 6 6 -0.07 -0.08 -0.01 -0.03 -0.02 -0.00 0.00 -0.14 0.03 7 6 -0.04 -0.02 -0.02 -0.02 0.00 -0.01 0.05 -0.04 0.06 8 1 -0.10 -0.11 -0.03 -0.06 -0.04 -0.00 -0.02 -0.25 -0.04 9 1 -0.15 -0.22 -0.01 -0.05 -0.07 -0.00 -0.22 -0.28 -0.00 10 1 0.16 0.25 0.04 0.03 0.08 0.02 0.27 0.12 -0.06 11 1 -0.12 -0.12 0.01 -0.06 -0.07 0.01 -0.21 -0.29 -0.03 12 1 -0.17 -0.16 -0.01 -0.06 -0.04 0.00 0.00 -0.24 -0.05 13 7 0.17 -0.13 0.08 0.04 -0.02 -0.07 -0.13 -0.03 0.01 14 6 0.15 -0.11 0.06 0.03 -0.01 -0.04 -0.12 -0.04 -0.01 15 6 -0.00 0.09 -0.10 -0.07 0.09 0.26 -0.05 -0.04 -0.02 16 6 -0.12 0.04 -0.04 -0.00 -0.01 -0.00 0.01 0.04 -0.01 17 6 -0.11 -0.07 0.02 0.03 -0.05 -0.13 0.03 0.06 -0.01 18 6 -0.07 -0.10 -0.03 -0.06 0.05 0.16 0.10 0.05 0.00 19 6 -0.02 0.03 0.01 0.03 -0.04 -0.11 0.05 -0.01 0.03 20 6 -0.06 0.13 -0.06 -0.00 -0.00 -0.02 0.04 -0.04 0.03 21 1 -0.05 0.18 -0.01 0.08 -0.10 -0.28 0.08 0.01 0.03 22 1 0.08 0.05 0.11 0.11 -0.12 -0.36 -0.01 -0.00 0.02 23 1 -0.03 -0.16 -0.06 -0.12 0.10 0.33 0.11 0.05 -0.00 24 1 -0.15 -0.10 0.06 0.11 -0.12 -0.36 -0.01 0.02 0.01 25 1 -0.26 0.06 -0.04 0.04 -0.06 -0.16 0.09 0.04 0.02 26 1 0.27 -0.08 0.16 0.12 -0.10 -0.31 -0.13 -0.04 -0.02 27 1 0.30 -0.14 0.02 -0.07 0.08 0.25 -0.13 -0.02 0.04 28 1 -0.04 0.03 -0.02 0.03 0.04 0.12 -0.31 0.07 0.07 29 1 0.14 0.14 0.00 -0.02 -0.14 0.04 -0.26 0.09 0.06 16 17 18 A A A Frequencies -- 605.6985 628.9972 633.1719 Red. masses -- 4.1610 6.4197 5.9021 Frc consts -- 0.8994 1.4965 1.3941 IR Inten -- 5.7865 1.0079 0.0675 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.20 -0.11 -0.03 0.01 0.02 0.10 0.07 -0.00 2 6 0.21 0.01 -0.06 -0.03 0.01 0.02 -0.01 -0.02 -0.11 3 6 0.09 0.03 0.11 -0.02 0.00 -0.01 0.09 -0.08 -0.18 4 6 -0.04 -0.10 0.11 -0.01 0.02 -0.03 0.21 -0.14 0.12 5 6 -0.07 0.20 0.08 0.02 -0.03 -0.02 -0.02 -0.03 0.12 6 6 -0.11 -0.03 -0.08 0.02 -0.00 0.01 -0.09 0.08 0.22 7 6 0.02 0.09 -0.09 0.01 -0.02 0.02 -0.19 0.12 -0.10 8 1 -0.17 0.00 0.04 0.03 -0.02 0.00 -0.11 0.14 -0.17 9 1 -0.16 -0.34 -0.08 0.01 0.05 0.00 0.08 0.06 0.24 10 1 -0.07 0.21 0.06 0.02 -0.04 -0.00 -0.09 0.07 -0.18 11 1 -0.12 -0.38 -0.03 -0.00 0.06 -0.00 0.22 -0.04 0.19 12 1 -0.12 -0.01 0.08 0.01 -0.01 -0.01 0.00 0.06 -0.20 13 7 -0.10 0.02 0.03 0.03 -0.04 0.01 0.03 0.02 -0.01 14 6 -0.08 0.10 0.02 0.04 -0.01 0.00 -0.09 -0.16 0.01 15 6 0.01 -0.05 -0.02 0.09 -0.09 0.06 -0.14 -0.07 -0.02 16 6 0.02 -0.06 -0.01 -0.12 -0.29 0.07 -0.10 0.09 -0.05 17 6 -0.03 0.03 0.02 -0.31 0.05 -0.12 -0.09 0.10 -0.07 18 6 0.02 0.02 -0.04 -0.10 0.10 -0.06 0.15 0.08 0.03 19 6 0.00 0.03 0.03 0.13 0.33 -0.08 0.08 -0.04 0.03 20 6 0.05 -0.05 0.01 0.27 -0.04 0.10 0.05 -0.06 0.04 21 1 0.01 -0.08 0.04 0.14 -0.21 0.12 0.14 0.06 0.03 22 1 -0.07 0.05 0.07 0.02 0.34 -0.12 -0.05 -0.04 -0.02 23 1 0.04 -0.01 -0.07 0.06 -0.24 0.11 0.17 0.03 0.06 24 1 -0.03 0.08 0.09 -0.19 0.21 -0.15 -0.19 -0.04 -0.06 25 1 0.05 -0.05 0.02 0.00 -0.30 0.11 0.02 0.09 -0.01 26 1 -0.09 0.08 -0.02 0.04 -0.01 0.01 -0.16 -0.16 0.00 27 1 -0.32 0.05 0.14 0.05 -0.04 -0.02 0.20 0.03 -0.00 28 1 0.11 -0.18 -0.09 -0.06 -0.01 -0.02 0.13 0.10 0.03 29 1 0.12 -0.19 -0.12 -0.03 0.06 0.01 0.12 -0.01 0.00 19 20 21 A A A Frequencies -- 640.2698 681.1310 712.4790 Red. masses -- 5.2806 1.8447 1.7145 Frc consts -- 1.2754 0.5042 0.5128 IR Inten -- 0.2075 20.8050 43.7294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.06 -0.05 0.00 -0.01 -0.00 0.00 0.00 0.01 2 6 -0.05 0.07 -0.05 0.00 -0.01 -0.00 -0.08 -0.08 0.00 3 6 0.07 -0.01 -0.19 0.01 0.01 0.01 0.04 0.07 -0.01 4 6 0.13 -0.12 0.03 -0.00 -0.01 0.01 -0.09 -0.10 -0.02 5 6 0.08 -0.03 0.05 -0.00 0.01 0.00 0.05 0.04 -0.00 6 6 -0.08 0.02 0.22 -0.01 -0.01 -0.01 -0.08 -0.11 0.01 7 6 -0.12 0.11 -0.02 0.01 0.01 -0.01 0.04 0.05 0.01 8 1 -0.07 0.02 -0.13 0.00 0.01 -0.00 0.32 0.42 0.03 9 1 -0.10 -0.07 0.22 -0.01 -0.03 -0.01 0.09 0.15 0.02 10 1 0.00 0.02 -0.18 0.00 0.02 0.00 0.35 0.45 0.02 11 1 0.01 -0.14 0.15 -0.01 -0.03 -0.00 0.08 0.14 0.01 12 1 -0.00 -0.04 -0.20 0.00 0.01 0.00 0.30 0.42 -0.00 13 7 -0.04 -0.04 -0.00 -0.02 0.01 0.03 0.01 0.00 -0.00 14 6 0.10 0.18 -0.01 0.01 -0.00 -0.03 0.01 -0.01 -0.01 15 6 0.17 0.07 0.02 0.04 -0.04 -0.11 -0.00 0.00 0.00 16 6 0.11 -0.12 0.07 -0.02 0.03 0.09 -0.00 0.00 -0.00 17 6 0.09 -0.11 0.07 0.04 -0.04 -0.12 -0.00 0.00 0.00 18 6 -0.17 -0.09 -0.03 -0.02 0.02 0.07 0.00 0.00 0.00 19 6 -0.08 0.07 -0.04 0.04 -0.04 -0.12 -0.00 0.00 0.00 20 6 -0.04 0.07 -0.04 -0.02 0.02 0.07 -0.00 0.00 0.00 21 1 -0.15 -0.08 -0.03 -0.16 0.16 0.50 0.01 -0.01 -0.03 22 1 0.07 0.07 0.02 -0.03 0.04 0.10 0.01 -0.01 -0.03 23 1 -0.19 -0.04 -0.07 -0.16 0.17 0.51 0.01 -0.01 -0.03 24 1 0.21 0.06 0.07 -0.02 0.03 0.07 0.00 -0.01 -0.03 25 1 -0.02 -0.11 0.02 -0.15 0.16 0.47 0.01 -0.01 -0.03 26 1 0.18 0.18 0.00 -0.00 0.01 -0.00 0.00 -0.01 0.01 27 1 -0.22 -0.05 -0.01 0.01 -0.04 -0.11 0.04 -0.02 -0.05 28 1 -0.21 -0.15 -0.20 -0.01 -0.02 -0.03 0.03 -0.00 -0.01 29 1 -0.14 0.14 -0.09 0.02 0.02 -0.01 0.01 -0.00 0.01 22 23 24 A A A Frequencies -- 760.8460 773.3278 813.3933 Red. masses -- 1.4637 2.0275 2.4158 Frc consts -- 0.4992 0.7144 0.9417 IR Inten -- 92.4015 31.0088 3.1066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.03 0.03 0.01 0.07 -0.09 -0.06 2 6 0.01 0.03 0.00 0.13 0.13 -0.00 0.03 0.05 0.01 3 6 -0.02 -0.01 -0.01 -0.02 -0.10 0.04 -0.05 0.02 -0.05 4 6 -0.01 0.00 -0.01 0.04 -0.03 0.05 -0.06 0.04 -0.06 5 6 -0.00 -0.03 -0.01 -0.10 -0.06 0.01 0.03 -0.05 -0.02 6 6 -0.00 -0.00 0.02 0.01 0.00 -0.07 -0.02 0.01 0.10 7 6 -0.01 -0.02 0.02 -0.05 -0.08 -0.06 -0.01 -0.01 0.08 8 1 0.03 0.03 0.01 0.06 0.11 -0.02 -0.01 -0.04 0.06 9 1 0.06 0.12 0.02 0.39 0.39 -0.03 -0.05 0.16 0.09 10 1 0.08 0.09 -0.00 0.21 0.38 0.03 0.11 0.07 -0.02 11 1 0.07 0.13 0.01 0.41 0.37 -0.01 -0.04 0.19 0.03 12 1 0.04 0.05 -0.01 0.08 0.08 0.04 -0.01 0.02 -0.05 13 7 0.03 -0.02 -0.07 -0.05 -0.02 0.02 0.04 -0.02 -0.07 14 6 -0.02 0.01 0.07 -0.02 0.02 -0.02 -0.01 0.07 0.10 15 6 -0.02 0.02 0.07 0.02 -0.00 -0.03 0.05 -0.05 -0.15 16 6 0.02 -0.02 -0.07 0.01 -0.01 0.03 -0.03 0.02 0.01 17 6 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.03 0.01 -0.03 18 6 0.02 -0.03 -0.07 -0.02 -0.00 0.02 0.00 0.03 0.06 19 6 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.04 0.01 20 6 0.02 -0.02 -0.08 -0.01 0.02 0.02 -0.03 -0.01 0.10 21 1 -0.06 0.07 0.19 -0.00 -0.02 -0.04 0.06 -0.09 -0.15 22 1 -0.13 0.15 0.43 0.05 -0.02 -0.10 0.05 -0.16 -0.36 23 1 -0.09 0.10 0.31 0.00 -0.02 -0.07 0.08 -0.05 -0.19 24 1 -0.14 0.15 0.43 0.07 -0.02 -0.09 -0.00 -0.07 -0.17 25 1 -0.06 0.06 0.18 0.02 -0.03 -0.02 -0.05 0.06 0.12 26 1 0.05 -0.06 -0.13 -0.02 0.03 0.02 0.03 0.05 0.03 27 1 -0.11 0.15 0.43 -0.08 -0.05 -0.04 -0.23 0.20 0.59 28 1 0.01 0.03 0.05 -0.15 0.03 0.04 0.10 -0.07 -0.03 29 1 -0.04 -0.09 0.01 -0.07 0.03 0.02 0.07 -0.14 -0.05 25 26 27 A A A Frequencies -- 829.1670 842.2519 854.7277 Red. masses -- 2.4635 1.3233 1.2535 Frc consts -- 0.9979 0.5531 0.5395 IR Inten -- 11.5222 1.5045 0.5596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.11 0.03 -0.01 0.01 -0.01 -0.00 0.00 0.00 2 6 -0.05 -0.08 -0.00 -0.01 -0.01 -0.00 0.00 0.00 0.00 3 6 0.05 -0.02 0.05 0.00 -0.01 0.01 0.05 0.07 0.00 4 6 0.06 -0.05 0.05 0.00 -0.01 0.01 0.04 0.05 0.00 5 6 -0.02 0.06 0.02 -0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.02 -0.00 -0.09 0.00 0.00 -0.01 -0.03 -0.05 -0.00 7 6 0.02 0.02 -0.07 0.01 0.01 -0.00 -0.05 -0.07 -0.01 8 1 -0.01 0.01 -0.05 -0.02 -0.03 -0.00 0.33 0.44 0.03 9 1 -0.01 -0.21 -0.09 -0.02 -0.05 -0.01 0.25 0.34 0.02 10 1 -0.13 -0.10 0.01 -0.02 -0.01 -0.00 -0.02 -0.02 0.00 11 1 0.05 -0.18 -0.03 0.02 0.00 -0.00 -0.26 -0.36 -0.01 12 1 0.07 0.05 0.05 0.04 0.04 0.01 -0.31 -0.43 -0.01 13 7 0.03 -0.01 -0.09 0.01 -0.00 -0.04 0.00 -0.00 -0.01 14 6 -0.06 -0.08 0.10 -0.02 -0.02 0.04 -0.01 -0.00 0.01 15 6 0.02 -0.03 -0.08 0.01 -0.02 -0.03 0.00 -0.00 -0.01 16 6 0.04 -0.03 -0.01 -0.02 0.02 0.09 -0.00 0.00 0.01 17 6 0.06 -0.04 0.00 -0.00 0.01 0.05 0.00 -0.00 0.00 18 6 -0.04 -0.02 0.01 -0.02 0.00 0.03 -0.00 -0.00 0.00 19 6 0.01 0.09 -0.00 0.02 0.01 -0.05 0.00 0.00 -0.00 20 6 -0.03 0.10 0.05 0.02 -0.00 -0.08 0.00 0.00 -0.00 21 1 0.08 0.00 -0.29 -0.15 0.19 0.48 -0.01 0.01 0.02 22 1 0.20 -0.01 -0.25 -0.05 0.11 0.25 0.00 0.01 0.01 23 1 -0.01 -0.06 -0.05 0.03 -0.05 -0.11 0.00 -0.01 -0.01 24 1 0.05 0.06 0.13 0.17 -0.15 -0.45 0.01 -0.01 -0.03 25 1 -0.07 0.07 0.27 0.14 -0.15 -0.43 0.01 -0.01 -0.02 26 1 -0.09 -0.11 0.00 -0.03 -0.03 0.01 -0.01 -0.01 -0.01 27 1 0.02 0.21 0.53 -0.04 0.10 0.28 -0.01 0.02 0.05 28 1 -0.06 0.18 0.15 0.00 0.05 0.05 0.00 0.00 0.00 29 1 -0.17 -0.05 0.08 -0.03 -0.05 0.01 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 866.3570 929.2083 939.4322 Red. masses -- 3.7081 2.0924 1.4274 Frc consts -- 1.6398 1.0645 0.7422 IR Inten -- 11.1567 5.7681 4.7113 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.04 0.11 0.16 0.04 0.17 -0.02 -0.00 -0.08 2 6 -0.04 -0.02 0.01 0.02 -0.00 0.02 0.03 0.04 -0.01 3 6 0.03 -0.02 0.03 -0.04 -0.03 -0.05 -0.05 -0.08 0.02 4 6 0.06 -0.05 0.05 -0.02 0.03 -0.01 0.02 0.01 0.00 5 6 -0.02 0.03 0.02 0.03 0.03 0.02 0.05 0.07 -0.01 6 6 0.02 -0.02 -0.11 0.02 0.01 -0.02 0.01 0.02 0.02 7 6 -0.00 0.01 -0.09 -0.04 -0.02 -0.05 -0.05 -0.08 0.02 8 1 0.02 0.04 -0.10 0.13 0.19 -0.04 0.32 0.41 0.05 9 1 0.10 -0.13 -0.09 -0.00 -0.12 -0.02 -0.12 -0.09 0.01 10 1 -0.06 -0.04 0.04 -0.12 -0.23 0.08 -0.29 -0.38 -0.06 11 1 0.07 -0.12 -0.01 -0.11 -0.01 0.04 -0.04 -0.11 -0.02 12 1 0.04 0.02 0.03 0.14 0.25 -0.05 0.32 0.43 0.03 13 7 0.09 -0.04 -0.04 -0.07 -0.09 -0.06 -0.01 0.00 0.03 14 6 0.15 0.19 0.01 -0.06 0.02 -0.03 0.01 0.01 0.00 15 6 0.07 0.04 -0.01 -0.03 -0.01 -0.01 0.01 0.01 0.00 16 6 -0.07 0.05 -0.03 0.01 -0.02 0.02 -0.00 0.00 -0.01 17 6 -0.13 0.07 -0.06 0.03 -0.01 0.01 -0.01 0.00 -0.00 18 6 0.05 0.04 0.01 0.00 0.00 -0.01 -0.00 0.00 0.01 19 6 -0.04 -0.18 0.04 0.01 0.02 -0.01 -0.00 -0.01 0.01 20 6 0.01 -0.15 0.05 -0.01 0.01 0.00 0.01 -0.01 -0.00 21 1 -0.02 -0.17 0.11 0.00 -0.01 -0.04 -0.01 -0.00 0.05 22 1 -0.25 -0.17 0.00 0.01 0.04 0.03 -0.01 -0.02 -0.03 23 1 0.05 0.05 -0.02 -0.02 0.03 0.04 0.01 -0.01 -0.04 24 1 -0.20 -0.06 -0.11 0.05 0.02 0.02 -0.01 -0.00 -0.01 25 1 -0.05 0.04 -0.07 0.04 -0.05 -0.03 -0.02 0.02 0.04 26 1 0.33 0.20 0.04 -0.08 0.05 0.04 0.06 -0.00 -0.04 27 1 -0.13 0.05 0.24 -0.30 -0.04 0.11 0.04 -0.02 -0.05 28 1 -0.22 -0.11 -0.14 0.14 -0.26 -0.37 -0.10 0.12 0.17 29 1 -0.23 0.34 0.06 -0.04 0.54 0.09 0.04 -0.23 -0.04 31 32 33 A A A Frequencies -- 952.0414 987.8053 993.5000 Red. masses -- 1.3500 1.3814 1.3789 Frc consts -- 0.7210 0.7941 0.8019 IR Inten -- 0.0137 0.0107 0.0705 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 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 0.01 -0.01 -0.05 -0.07 -0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 0.06 0.08 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 -0.06 -0.08 -0.00 -0.00 -0.00 -0.00 7 6 0.00 0.01 -0.01 0.05 0.07 0.00 0.00 0.00 -0.00 8 1 -0.02 -0.02 -0.01 -0.25 -0.34 -0.02 -0.00 -0.01 -0.00 9 1 0.01 -0.00 -0.00 0.33 0.45 0.03 0.00 0.00 0.00 10 1 0.02 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 11 1 -0.00 0.01 0.01 -0.32 -0.44 -0.02 -0.00 -0.00 0.00 12 1 -0.02 -0.02 -0.01 0.25 0.35 0.01 0.00 0.00 0.00 13 7 -0.00 -0.01 -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 -0.00 -0.00 0.00 0.01 15 6 -0.01 0.01 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 16 6 0.03 -0.03 -0.09 0.00 0.00 0.00 0.02 -0.03 -0.08 17 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.03 0.03 0.09 18 6 -0.02 0.03 0.08 -0.00 0.00 -0.00 -0.00 0.00 0.01 19 6 -0.01 0.02 0.04 -0.00 -0.00 0.00 0.03 -0.03 -0.10 20 6 0.03 -0.03 -0.09 0.00 -0.00 -0.00 -0.02 0.02 0.06 21 1 -0.15 0.16 0.48 -0.00 -0.00 0.00 0.10 -0.10 -0.31 22 1 0.08 -0.09 -0.26 0.00 -0.00 -0.01 -0.17 0.18 0.54 23 1 0.14 -0.15 -0.44 -0.00 0.00 -0.00 0.02 -0.02 -0.06 24 1 0.03 -0.03 -0.10 -0.00 0.00 0.01 0.16 -0.17 -0.50 25 1 -0.16 0.17 0.51 0.00 -0.00 -0.00 -0.12 0.13 0.39 26 1 0.04 -0.05 -0.15 0.00 0.00 0.01 0.02 -0.02 -0.06 27 1 0.00 -0.03 -0.07 0.00 -0.00 -0.00 0.01 -0.02 -0.05 28 1 0.02 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.02 0.06 0.01 -0.00 -0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1017.1908 1017.8836 1021.2594 Red. masses -- 5.4537 1.4213 5.2073 Frc consts -- 3.3247 0.8676 3.1999 IR Inten -- 14.8445 0.2192 1.4394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.02 0.01 0.01 -0.01 -0.03 -0.11 0.02 2 6 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.04 0.01 0.01 3 6 0.01 0.00 -0.04 -0.02 -0.02 0.04 -0.05 0.03 0.31 4 6 -0.02 -0.02 -0.00 0.05 0.07 0.00 -0.05 -0.00 -0.02 5 6 0.00 0.05 0.02 -0.04 -0.11 -0.02 0.29 -0.16 -0.11 6 6 -0.01 -0.02 -0.01 0.05 0.07 0.01 -0.02 -0.02 0.02 7 6 0.02 -0.01 0.01 -0.04 -0.00 -0.02 -0.22 0.17 -0.22 8 1 -0.01 -0.04 0.02 0.08 0.16 -0.02 -0.25 0.15 -0.23 9 1 0.11 0.12 0.01 -0.29 -0.38 -0.02 0.09 0.15 0.01 10 1 -0.16 -0.17 0.03 0.41 0.50 0.00 0.15 -0.40 -0.10 11 1 0.09 0.15 0.01 -0.28 -0.40 -0.02 0.05 0.19 0.05 12 1 -0.02 -0.04 -0.05 0.10 0.15 0.05 -0.06 0.00 0.33 13 7 -0.00 0.02 -0.01 -0.01 -0.01 -0.00 0.05 0.08 0.00 14 6 -0.03 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.04 0.01 15 6 -0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.01 -0.02 0.00 16 6 0.04 0.36 -0.11 0.00 0.03 -0.01 -0.00 0.02 -0.01 17 6 0.05 -0.04 0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.30 -0.16 -0.04 -0.03 -0.01 -0.01 -0.01 -0.01 0.00 19 6 0.02 0.08 -0.02 0.00 0.00 -0.00 0.00 0.02 -0.00 20 6 0.26 -0.19 0.14 0.03 -0.02 0.02 -0.00 0.01 -0.00 21 1 0.18 -0.31 0.17 0.02 -0.04 0.02 0.01 0.02 -0.01 22 1 0.04 0.07 -0.01 -0.00 0.00 -0.00 0.03 0.02 0.00 23 1 -0.31 -0.18 -0.04 -0.03 -0.01 -0.00 0.00 -0.03 0.02 24 1 0.02 -0.06 0.03 0.00 -0.00 0.00 -0.01 -0.02 0.00 25 1 -0.04 0.37 -0.14 -0.00 0.03 -0.02 0.01 0.02 -0.01 26 1 -0.05 -0.03 0.02 0.02 -0.00 -0.01 -0.10 -0.05 -0.02 27 1 0.03 0.03 0.00 -0.01 -0.01 -0.00 0.09 0.07 -0.03 28 1 0.06 -0.06 -0.06 -0.01 0.02 0.02 0.10 -0.17 -0.13 29 1 -0.03 0.06 0.01 0.01 -0.02 -0.00 -0.12 0.09 -0.00 37 38 39 A A A Frequencies -- 1027.9138 1029.1364 1043.8872 Red. masses -- 3.1373 1.3758 2.2455 Frc consts -- 1.9531 0.8585 1.4417 IR Inten -- 31.1061 1.2660 0.1873 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.22 -0.08 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 2 6 -0.07 -0.05 -0.04 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.01 0.04 0.12 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 4 6 0.01 -0.03 0.02 -0.00 0.00 -0.00 0.01 -0.00 0.01 5 6 0.06 -0.02 -0.06 -0.00 0.00 0.00 0.00 -0.00 -0.00 6 6 -0.03 -0.01 0.02 0.00 -0.00 -0.00 -0.00 0.00 -0.01 7 6 0.00 0.04 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 -0.11 -0.13 -0.04 0.00 0.00 0.00 -0.00 0.00 0.01 9 1 -0.04 0.15 0.01 0.01 -0.00 -0.00 -0.01 0.01 -0.01 10 1 -0.03 -0.08 -0.16 -0.00 -0.00 0.01 0.00 0.00 -0.01 11 1 0.13 0.05 -0.03 -0.00 0.00 0.00 -0.00 -0.00 0.01 12 1 -0.16 -0.15 0.12 0.01 0.00 -0.01 -0.01 0.01 -0.00 13 7 -0.13 -0.19 0.00 0.01 0.01 -0.00 0.01 0.00 0.00 14 6 -0.01 0.09 -0.02 -0.01 0.00 0.02 0.01 0.01 0.01 15 6 0.00 0.04 -0.02 0.00 -0.01 -0.01 -0.01 -0.00 -0.00 16 6 0.01 -0.01 0.01 0.01 -0.01 -0.02 -0.07 0.03 -0.03 17 6 0.01 -0.01 0.01 -0.03 0.03 0.08 0.09 -0.15 0.08 18 6 -0.02 0.01 -0.02 0.04 -0.04 -0.11 0.14 0.06 0.02 19 6 -0.01 -0.03 0.02 -0.02 0.03 0.08 -0.06 0.17 -0.08 20 6 0.04 -0.05 0.03 0.00 -0.00 -0.02 -0.03 -0.08 0.02 21 1 0.00 -0.09 0.05 -0.03 0.04 0.11 -0.23 -0.36 0.04 22 1 -0.07 -0.04 -0.06 0.13 -0.13 -0.40 -0.43 0.20 -0.19 23 1 -0.07 0.09 0.02 -0.19 0.21 0.62 0.16 0.05 0.03 24 1 0.04 0.01 -0.03 0.14 -0.16 -0.45 -0.13 -0.46 0.12 25 1 -0.03 -0.01 -0.01 -0.04 0.04 0.13 -0.38 0.03 -0.14 26 1 0.26 0.08 -0.03 0.03 -0.05 -0.13 0.04 -0.00 -0.04 27 1 -0.24 -0.18 0.05 0.02 -0.01 -0.05 0.00 -0.00 -0.02 28 1 -0.17 0.39 0.32 0.01 -0.02 -0.02 -0.02 0.00 0.01 29 1 0.30 -0.24 -0.02 -0.02 0.02 0.00 0.01 -0.00 -0.00 40 41 42 A A A Frequencies -- 1048.8086 1049.3862 1113.1888 Red. masses -- 1.6948 1.5779 1.5676 Frc consts -- 1.0984 1.0238 1.1445 IR Inten -- 7.5010 18.0808 7.2745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.00 -0.01 -0.02 -0.00 0.03 -0.05 2 6 0.01 -0.01 -0.02 -0.01 0.01 -0.00 0.01 -0.02 0.03 3 6 0.04 -0.03 0.05 -0.03 0.02 -0.03 0.07 -0.05 -0.07 4 6 -0.05 0.04 -0.11 0.04 -0.04 0.10 -0.06 0.05 -0.03 5 6 -0.06 0.04 0.02 0.05 -0.04 -0.03 0.02 -0.02 0.07 6 6 0.02 -0.02 0.13 -0.02 0.02 -0.10 0.03 -0.02 -0.07 7 6 0.01 -0.00 -0.06 -0.00 -0.00 0.06 -0.09 0.07 0.01 8 1 0.13 -0.08 -0.24 -0.10 0.08 0.22 -0.31 0.20 0.32 9 1 0.20 -0.15 0.17 -0.20 0.15 -0.14 0.21 -0.15 -0.04 10 1 -0.07 0.05 0.00 0.06 -0.03 -0.04 0.15 -0.13 0.48 11 1 0.08 -0.05 -0.31 -0.06 0.03 0.26 -0.18 0.12 0.14 12 1 0.20 -0.16 0.08 -0.19 0.15 -0.06 0.39 -0.29 -0.02 13 7 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 -0.01 0.01 14 6 0.04 -0.03 -0.10 0.03 -0.04 -0.11 0.00 0.00 -0.00 15 6 -0.01 0.01 0.03 -0.01 0.01 0.04 -0.00 0.02 -0.01 16 6 0.00 -0.01 -0.02 0.01 -0.01 -0.02 -0.01 -0.02 0.00 17 6 -0.00 -0.00 0.02 -0.00 0.00 0.01 0.01 -0.01 0.01 18 6 0.01 0.00 -0.01 0.00 -0.00 -0.01 -0.01 0.02 -0.01 19 6 -0.01 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.02 0.00 20 6 0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.00 0.01 21 1 -0.03 0.00 0.06 -0.02 0.02 0.06 0.05 0.04 0.01 22 1 -0.01 -0.01 -0.06 0.02 -0.02 -0.05 -0.05 -0.02 -0.01 23 1 -0.00 0.02 0.04 -0.01 0.01 0.04 -0.04 0.09 -0.04 24 1 0.01 -0.05 -0.06 0.02 -0.03 -0.07 0.04 0.03 0.00 25 1 -0.06 0.04 0.11 -0.04 0.04 0.12 -0.08 -0.02 -0.02 26 1 -0.18 0.22 0.62 -0.21 0.23 0.66 0.05 0.02 0.05 27 1 -0.07 0.09 0.26 -0.08 0.09 0.27 0.04 -0.01 0.02 28 1 -0.04 0.02 0.02 0.00 -0.00 0.00 0.01 0.10 0.08 29 1 0.02 -0.03 -0.00 0.06 -0.04 -0.02 -0.02 -0.12 -0.02 43 44 45 A A A Frequencies -- 1121.9646 1192.3148 1200.4499 Red. masses -- 1.6226 1.1518 1.1260 Frc consts -- 1.2034 0.9647 0.9561 IR Inten -- 6.6082 0.3211 1.4875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.00 0.00 -0.01 -0.00 -0.00 -0.00 2 6 0.00 0.01 -0.00 -0.01 0.01 0.01 0.00 -0.00 0.00 3 6 -0.02 0.01 0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.00 4 6 0.01 -0.01 0.00 0.03 -0.02 -0.04 -0.00 0.00 -0.00 5 6 -0.00 0.00 -0.01 0.02 -0.02 0.07 0.00 0.00 -0.00 6 6 -0.01 0.00 0.01 -0.04 0.03 -0.01 -0.00 0.00 0.00 7 6 0.01 -0.01 -0.00 0.01 -0.00 -0.02 0.00 -0.00 -0.00 8 1 0.06 -0.03 -0.06 0.10 -0.06 -0.16 -0.00 0.00 0.00 9 1 -0.04 0.03 0.01 -0.38 0.28 -0.07 0.00 -0.00 0.00 10 1 -0.03 0.02 -0.08 0.19 -0.17 0.63 -0.00 0.00 -0.00 11 1 0.03 -0.02 -0.02 0.25 -0.16 -0.38 -0.00 0.00 0.00 12 1 -0.08 0.06 -0.00 -0.11 0.08 -0.02 -0.00 0.00 -0.00 13 7 0.02 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.05 0.04 -0.03 0.00 0.00 -0.00 0.01 -0.01 0.00 16 6 -0.08 -0.08 0.00 0.00 -0.00 0.00 0.02 0.00 0.01 17 6 0.09 -0.03 0.04 -0.00 -0.00 -0.00 -0.03 -0.05 0.01 18 6 -0.04 0.08 -0.04 0.00 0.00 0.00 -0.02 0.06 -0.03 19 6 -0.01 -0.06 0.02 -0.00 -0.00 -0.00 0.04 -0.00 0.01 20 6 0.10 0.00 0.03 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 21 1 0.33 0.30 0.00 -0.00 -0.00 0.00 -0.07 -0.08 0.01 22 1 -0.20 -0.06 -0.04 -0.01 -0.00 -0.00 0.40 -0.01 0.13 23 1 -0.22 0.48 -0.23 0.00 -0.00 0.00 -0.24 0.54 -0.26 24 1 0.24 0.17 0.02 -0.00 -0.01 0.00 -0.33 -0.47 0.05 25 1 -0.44 -0.08 -0.11 0.01 -0.00 0.00 0.22 -0.00 0.07 26 1 0.04 -0.01 0.01 0.02 0.00 0.01 -0.01 -0.00 -0.00 27 1 0.13 0.02 0.03 0.01 -0.00 0.00 -0.00 0.00 -0.00 28 1 0.04 -0.04 -0.03 0.04 0.01 0.00 0.01 0.00 -0.00 29 1 -0.02 0.03 0.01 -0.03 -0.03 0.00 -0.01 -0.00 0.00 46 47 48 A A A Frequencies -- 1208.1438 1214.5828 1221.4090 Red. masses -- 1.1438 1.1703 2.9053 Frc consts -- 0.9837 1.0172 2.5536 IR Inten -- 8.0517 56.0603 8.0877 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.00 -0.00 -0.01 -0.09 0.08 0.06 2 6 -0.02 0.02 0.01 -0.01 0.01 0.01 0.25 -0.20 -0.14 3 6 0.04 -0.03 0.01 -0.01 0.01 -0.00 0.04 -0.03 -0.01 4 6 -0.02 0.01 0.05 0.01 -0.01 -0.01 -0.09 0.06 -0.02 5 6 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 -0.01 6 6 -0.04 0.03 -0.02 0.01 -0.01 -0.00 -0.05 0.03 0.10 7 6 0.03 -0.02 -0.04 -0.01 0.00 0.00 0.04 -0.03 -0.02 8 1 0.27 -0.18 -0.41 -0.03 0.02 0.03 -0.12 0.07 0.25 9 1 -0.35 0.26 -0.07 0.09 -0.06 0.01 -0.37 0.27 0.05 10 1 -0.01 0.01 -0.02 -0.01 0.01 -0.02 0.03 -0.02 0.05 11 1 -0.24 0.16 0.38 0.04 -0.03 -0.05 -0.23 0.16 0.18 12 1 0.41 -0.30 0.07 -0.06 0.04 -0.01 -0.26 0.18 -0.08 13 7 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 0.00 0.00 0.02 0.02 -0.00 -0.00 0.01 0.00 15 6 -0.01 -0.00 -0.00 -0.05 -0.01 -0.01 0.00 0.00 0.00 16 6 0.01 0.00 0.00 0.05 -0.00 0.02 0.01 0.00 0.00 17 6 -0.00 -0.01 0.00 -0.02 -0.04 0.01 -0.01 -0.01 -0.00 18 6 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 19 6 -0.01 0.00 -0.00 -0.05 0.01 -0.02 -0.01 -0.00 -0.00 20 6 0.01 0.00 0.00 0.04 0.03 0.00 0.01 0.01 -0.00 21 1 0.04 0.06 -0.01 0.32 0.40 -0.04 0.06 0.07 -0.01 22 1 -0.06 0.00 -0.02 -0.49 0.02 -0.16 -0.11 0.00 -0.03 23 1 0.00 -0.01 0.00 0.02 -0.07 0.03 0.00 -0.01 0.01 24 1 -0.03 -0.04 0.01 -0.19 -0.28 0.04 -0.05 -0.06 0.01 25 1 0.07 -0.00 0.02 0.49 -0.02 0.16 0.07 -0.00 0.02 26 1 0.03 0.01 0.01 0.16 0.03 0.05 -0.02 -0.00 -0.03 27 1 0.01 0.00 0.00 0.05 0.00 0.01 -0.01 -0.00 -0.02 28 1 0.04 -0.01 -0.02 0.09 0.00 -0.01 -0.42 0.08 0.13 29 1 -0.01 -0.02 -0.00 -0.07 -0.03 0.01 -0.20 0.18 0.07 49 50 51 A A A Frequencies -- 1235.6039 1259.1653 1332.8376 Red. masses -- 1.2202 2.2467 2.6825 Frc consts -- 1.0976 2.0987 2.8076 IR Inten -- 13.1962 73.0915 41.5139 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.03 0.03 0.01 -0.00 0.07 0.00 -0.06 2 6 -0.05 0.03 -0.05 -0.01 0.00 0.01 0.02 -0.05 0.17 3 6 0.02 -0.02 0.02 -0.00 0.00 -0.00 -0.09 0.07 -0.03 4 6 0.00 0.00 0.02 0.00 -0.00 -0.00 0.06 -0.04 -0.11 5 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.03 -0.03 0.10 6 6 0.02 -0.01 -0.00 -0.00 0.00 -0.00 -0.10 0.07 -0.03 7 6 -0.01 0.01 0.03 0.00 0.00 -0.00 0.06 -0.03 -0.09 8 1 -0.04 0.02 0.08 0.01 -0.01 -0.02 0.01 -0.03 -0.04 9 1 -0.05 0.04 -0.02 0.01 -0.01 -0.00 0.21 -0.16 0.02 10 1 0.03 -0.02 0.09 -0.00 0.00 -0.01 -0.04 0.03 -0.12 11 1 0.06 -0.05 -0.08 0.00 -0.00 0.00 -0.12 0.09 0.18 12 1 0.14 -0.10 0.05 0.00 -0.00 0.00 -0.02 0.00 -0.02 13 7 0.06 0.01 -0.02 -0.05 -0.01 -0.01 0.03 0.01 0.03 14 6 -0.01 0.02 -0.00 -0.03 -0.09 0.02 0.07 0.04 0.01 15 6 -0.03 -0.04 0.00 0.26 0.04 0.07 -0.04 -0.13 0.03 16 6 -0.01 0.01 -0.00 0.02 0.03 -0.01 -0.05 0.02 -0.02 17 6 0.01 -0.00 0.00 -0.06 0.03 -0.03 0.04 0.04 0.00 18 6 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.03 0.01 19 6 -0.01 0.01 -0.01 -0.06 -0.07 0.00 -0.04 0.03 -0.02 20 6 0.01 0.01 -0.00 0.05 0.08 -0.01 0.01 0.02 -0.00 21 1 0.09 0.13 -0.02 0.10 0.14 -0.02 0.11 0.17 -0.02 22 1 -0.03 0.01 -0.01 -0.36 -0.06 -0.09 0.19 0.02 0.05 23 1 -0.01 0.01 -0.01 -0.02 0.05 -0.02 -0.02 0.04 -0.02 24 1 -0.01 -0.04 0.01 -0.28 -0.26 0.00 -0.00 -0.03 0.01 25 1 0.05 0.00 0.02 -0.35 0.05 -0.13 -0.05 0.02 -0.02 26 1 -0.24 -0.01 -0.11 -0.60 -0.14 -0.14 -0.18 0.04 -0.04 27 1 -0.18 -0.00 -0.04 -0.16 -0.02 -0.04 -0.31 -0.04 -0.09 28 1 -0.59 -0.12 0.04 0.02 0.01 -0.01 -0.56 0.05 0.19 29 1 0.62 0.16 -0.10 -0.05 -0.03 0.01 -0.34 -0.06 0.01 52 53 54 A A A Frequencies -- 1344.8726 1363.6654 1373.0568 Red. masses -- 2.7160 2.0735 1.4561 Frc consts -- 2.8943 2.2718 1.6174 IR Inten -- 77.1669 3.4748 17.3427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.03 -0.08 0.03 0.04 -0.06 0.01 -0.00 2 6 0.05 -0.02 0.08 0.02 0.01 -0.05 0.04 -0.02 0.07 3 6 -0.10 0.07 -0.01 -0.05 0.03 0.01 0.04 -0.03 -0.00 4 6 0.05 -0.04 -0.09 0.01 -0.00 -0.00 0.00 -0.00 -0.03 5 6 0.04 -0.03 0.12 0.02 -0.01 0.06 -0.01 0.01 -0.04 6 6 -0.09 0.07 -0.01 -0.01 0.01 0.02 -0.02 0.02 -0.01 7 6 0.08 -0.05 -0.10 0.04 -0.03 -0.05 -0.03 0.02 0.03 8 1 -0.12 0.08 0.20 -0.19 0.13 0.32 0.21 -0.13 -0.33 9 1 0.05 -0.04 0.02 -0.17 0.13 -0.01 0.23 -0.17 0.03 10 1 -0.06 0.05 -0.19 -0.06 0.05 -0.19 0.07 -0.06 0.22 11 1 -0.06 0.04 0.08 0.09 -0.06 -0.13 -0.17 0.11 0.23 12 1 0.19 -0.12 0.05 0.29 -0.20 0.07 -0.34 0.26 -0.07 13 7 0.00 -0.01 -0.02 -0.03 -0.03 -0.01 0.00 -0.02 -0.01 14 6 -0.08 -0.03 -0.01 0.00 0.04 -0.01 -0.02 0.01 -0.01 15 6 0.02 0.16 -0.05 0.03 -0.13 0.05 0.02 -0.00 0.01 16 6 0.08 -0.02 0.03 -0.09 0.00 -0.03 -0.07 -0.01 -0.02 17 6 -0.05 -0.06 0.00 0.06 0.09 -0.01 0.03 0.03 -0.00 18 6 -0.02 0.05 -0.02 0.03 -0.08 0.04 0.03 -0.06 0.03 19 6 0.07 -0.03 0.03 -0.10 0.01 -0.04 -0.04 -0.00 -0.01 20 6 -0.03 -0.04 0.01 0.05 0.07 -0.01 0.05 0.05 -0.00 21 1 -0.13 -0.18 0.02 0.04 0.05 -0.00 -0.13 -0.18 0.02 22 1 -0.25 -0.02 -0.07 0.19 0.00 0.06 -0.07 -0.00 -0.02 23 1 0.03 -0.07 0.03 -0.04 0.10 -0.05 -0.07 0.14 -0.07 24 1 0.04 0.07 -0.01 -0.08 -0.11 0.01 0.03 0.04 -0.00 25 1 0.10 -0.02 0.04 0.01 -0.00 0.00 0.22 -0.02 0.08 26 1 -0.03 -0.04 -0.02 0.23 0.04 0.03 0.02 0.01 -0.01 27 1 0.29 0.04 0.08 0.09 -0.01 0.03 0.08 -0.00 0.03 28 1 0.06 -0.01 -0.02 0.49 0.02 -0.13 0.11 0.04 0.01 29 1 0.65 0.04 -0.09 0.32 -0.02 -0.02 0.45 -0.01 -0.07 55 56 57 A A A Frequencies -- 1376.0416 1422.2139 1435.4695 Red. masses -- 1.4011 1.5310 1.3904 Frc consts -- 1.5631 1.8245 1.6880 IR Inten -- 9.7482 37.5036 11.8438 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.00 0.03 -0.02 0.01 0.07 -0.05 -0.00 2 6 -0.02 0.01 -0.03 -0.00 0.00 0.01 -0.02 0.00 0.00 3 6 -0.02 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 0.02 0.01 -0.01 -0.01 -0.00 0.00 0.01 5 6 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 7 6 0.01 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 8 1 -0.07 0.04 0.12 0.02 -0.01 -0.01 0.00 -0.01 -0.01 9 1 -0.09 0.06 -0.01 0.05 -0.04 0.01 0.00 -0.00 -0.00 10 1 -0.03 0.02 -0.09 0.01 -0.01 0.04 -0.00 0.00 -0.01 11 1 0.07 -0.05 -0.10 -0.02 0.02 0.04 0.01 -0.01 -0.02 12 1 0.14 -0.11 0.03 -0.01 0.02 0.00 0.00 -0.01 -0.00 13 7 0.01 0.03 0.00 -0.08 0.11 -0.07 -0.02 -0.02 0.00 14 6 0.00 -0.05 0.02 -0.00 -0.12 0.04 -0.10 0.05 -0.05 15 6 -0.00 0.07 -0.03 0.04 0.00 0.01 0.04 0.02 0.00 16 6 -0.07 -0.02 -0.02 0.02 -0.01 0.01 -0.01 -0.02 0.00 17 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.03 0.05 -0.01 18 6 0.03 -0.07 0.03 0.00 0.00 -0.00 0.00 -0.01 0.01 19 6 -0.01 -0.02 0.00 -0.02 -0.02 -0.00 -0.05 -0.01 -0.01 20 6 0.07 0.06 0.00 0.02 0.02 -0.00 0.02 -0.00 0.01 21 1 -0.29 -0.43 0.05 -0.01 -0.02 0.00 -0.01 -0.03 0.01 22 1 -0.28 -0.01 -0.09 0.02 -0.02 0.01 0.13 -0.02 0.05 23 1 -0.12 0.26 -0.13 0.01 -0.03 0.02 0.04 -0.09 0.04 24 1 0.15 0.20 -0.02 -0.08 -0.08 0.00 -0.11 -0.15 0.02 25 1 0.44 -0.03 0.15 -0.17 -0.00 -0.05 -0.01 -0.02 0.01 26 1 -0.05 -0.05 0.01 0.81 -0.07 0.27 0.09 0.07 0.01 27 1 -0.11 0.01 -0.04 -0.20 0.10 -0.11 0.78 0.09 0.22 28 1 -0.19 -0.03 0.03 -0.28 -0.06 0.02 -0.37 -0.04 0.14 29 1 -0.29 0.02 0.04 0.13 0.09 -0.02 -0.17 0.16 -0.00 58 59 60 A A A Frequencies -- 1485.6649 1493.2738 1495.6084 Red. masses -- 1.1801 2.0657 1.8361 Frc consts -- 1.5347 2.7140 2.4199 IR Inten -- 32.1287 14.1682 17.0619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.04 0.02 -0.03 0.01 -0.01 -0.03 -0.00 2 6 0.00 -0.01 0.05 -0.03 0.03 -0.09 -0.03 0.03 -0.10 3 6 0.02 -0.01 -0.02 -0.03 0.02 0.05 -0.03 0.02 0.05 4 6 -0.03 0.02 0.01 0.06 -0.05 -0.03 0.07 -0.05 -0.03 5 6 0.01 -0.01 0.04 -0.02 0.02 -0.07 -0.03 0.02 -0.08 6 6 0.03 -0.02 -0.01 -0.06 0.04 0.04 -0.06 0.04 0.04 7 6 -0.02 0.02 -0.01 0.05 -0.04 0.01 0.05 -0.04 0.01 8 1 0.00 0.00 -0.05 -0.03 0.01 0.14 -0.03 0.02 0.15 9 1 -0.11 0.08 -0.04 0.17 -0.13 0.09 0.17 -0.13 0.09 10 1 -0.06 0.05 -0.18 0.10 -0.09 0.35 0.11 -0.10 0.38 11 1 0.04 -0.03 -0.10 -0.09 0.06 0.23 -0.10 0.06 0.24 12 1 -0.03 0.04 -0.04 0.08 -0.06 0.08 0.11 -0.07 0.09 13 7 0.00 -0.01 -0.00 -0.03 -0.01 -0.01 0.03 -0.00 0.01 14 6 -0.00 -0.00 -0.00 -0.01 0.03 -0.01 0.01 -0.02 0.01 15 6 0.00 -0.01 0.01 0.05 -0.10 0.05 -0.04 0.07 -0.04 16 6 0.00 0.01 -0.00 0.02 0.07 -0.02 -0.02 -0.05 0.01 17 6 -0.01 -0.01 -0.00 -0.10 -0.07 -0.01 0.07 0.05 0.01 18 6 0.00 -0.00 0.00 0.04 -0.06 0.03 -0.03 0.05 -0.03 19 6 0.01 0.00 0.00 0.08 0.05 0.01 -0.05 -0.04 -0.00 20 6 -0.01 0.00 -0.00 -0.07 -0.00 -0.02 0.05 0.00 0.02 21 1 0.01 0.02 -0.01 0.04 0.17 -0.05 -0.03 -0.12 0.03 22 1 -0.04 0.01 -0.02 -0.21 0.07 -0.09 0.15 -0.05 0.07 23 1 -0.02 0.04 -0.02 -0.15 0.38 -0.17 0.11 -0.28 0.13 24 1 0.02 0.03 -0.01 0.19 0.34 -0.06 -0.13 -0.25 0.04 25 1 -0.01 0.01 -0.01 -0.05 0.09 -0.04 0.04 -0.06 0.04 26 1 0.02 0.00 0.02 0.11 0.04 0.02 -0.13 -0.03 -0.02 27 1 -0.10 -0.02 -0.01 0.22 0.02 0.07 -0.23 -0.04 -0.06 28 1 0.20 0.32 0.57 0.05 0.04 0.13 0.24 0.15 0.24 29 1 0.04 0.62 -0.17 -0.11 0.22 -0.02 -0.14 0.33 -0.05 61 62 63 A A A Frequencies -- 1532.8683 1533.5170 1610.4518 Red. masses -- 2.1297 2.1325 4.4145 Frc consts -- 2.9483 2.9547 6.7457 IR Inten -- 0.8299 1.9581 1.6057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.02 0.01 0.01 0.01 -0.00 0.00 2 6 0.05 -0.04 -0.03 0.09 -0.06 -0.05 -0.00 0.00 -0.00 3 6 -0.04 0.03 -0.03 -0.07 0.05 -0.05 0.01 -0.00 0.00 4 6 -0.03 0.02 0.07 -0.04 0.03 0.11 -0.00 0.00 -0.00 5 6 0.04 -0.03 -0.02 0.07 -0.05 -0.03 0.00 -0.00 0.01 6 6 -0.06 0.05 -0.03 -0.10 0.07 -0.05 -0.01 0.00 -0.00 7 6 -0.01 0.01 0.06 -0.02 0.01 0.10 0.00 -0.00 0.00 8 1 0.14 -0.09 -0.16 0.23 -0.15 -0.26 0.00 -0.00 0.00 9 1 0.21 -0.15 0.01 0.34 -0.25 0.02 0.01 -0.01 -0.00 10 1 0.05 -0.03 -0.02 0.08 -0.05 -0.04 -0.00 0.00 -0.01 11 1 0.14 -0.10 -0.18 0.23 -0.16 -0.30 -0.00 0.00 -0.01 12 1 0.19 -0.14 0.00 0.30 -0.22 -0.00 -0.01 0.01 -0.00 13 7 0.03 -0.01 0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.01 14 6 -0.00 0.04 -0.01 -0.01 -0.02 0.01 0.01 0.03 -0.01 15 6 -0.09 -0.08 -0.00 0.06 0.05 0.00 0.09 -0.20 0.10 16 6 0.08 -0.03 0.04 -0.05 0.02 -0.02 -0.18 0.08 -0.08 17 6 0.03 0.10 -0.03 -0.02 -0.07 0.02 0.06 -0.16 0.07 18 6 -0.06 -0.05 -0.00 0.04 0.03 0.00 -0.13 0.27 -0.13 19 6 0.13 -0.02 0.05 -0.08 0.01 -0.03 0.11 -0.13 0.08 20 6 0.00 0.09 -0.03 -0.00 -0.06 0.02 0.02 0.17 -0.05 21 1 -0.27 -0.26 0.00 0.17 0.17 -0.00 -0.26 -0.20 -0.02 22 1 -0.43 -0.01 -0.13 0.26 0.00 0.08 -0.18 -0.14 -0.01 23 1 -0.11 0.02 -0.04 0.07 -0.01 0.02 0.20 -0.46 0.22 24 1 -0.24 -0.26 0.01 0.15 0.16 -0.01 0.21 0.02 0.06 25 1 -0.39 -0.02 -0.11 0.23 0.01 0.07 0.34 0.07 0.08 26 1 0.05 0.05 -0.00 -0.02 -0.03 0.00 0.11 0.04 0.02 27 1 0.04 -0.02 0.02 -0.04 0.00 -0.02 0.18 0.02 0.05 28 1 0.01 0.02 0.02 0.00 0.04 0.05 -0.04 -0.01 -0.01 29 1 -0.03 0.02 0.00 -0.02 0.07 -0.00 0.01 0.01 0.00 64 65 66 A A A Frequencies -- 1625.0560 1633.5087 1638.6419 Red. masses -- 5.2154 4.6512 5.2421 Frc consts -- 8.1147 7.3123 8.2932 IR Inten -- 2.1728 226.0286 3.0199 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.00 -0.01 0.00 0.01 -0.01 -0.01 2 6 -0.09 0.08 -0.27 -0.00 0.00 0.02 -0.15 0.11 0.08 3 6 0.14 -0.10 0.14 0.01 -0.01 -0.01 0.23 -0.17 -0.03 4 6 -0.01 0.02 -0.21 -0.01 0.01 0.02 -0.18 0.12 0.16 5 6 0.10 -0.09 0.32 0.00 -0.00 -0.02 0.10 -0.07 -0.06 6 6 -0.11 0.09 -0.16 -0.01 0.01 0.01 -0.22 0.16 0.05 7 6 -0.02 0.00 0.20 0.01 -0.01 -0.02 0.19 -0.13 -0.19 8 1 0.21 -0.14 -0.13 -0.02 0.01 0.03 -0.18 0.11 0.37 9 1 0.18 -0.12 -0.13 0.01 -0.01 0.01 0.25 -0.19 0.14 10 1 -0.14 0.12 -0.46 0.01 -0.01 0.02 0.12 -0.09 -0.04 11 1 -0.20 0.14 0.05 0.02 -0.01 -0.03 0.12 -0.08 -0.31 12 1 -0.26 0.18 0.08 -0.01 0.01 -0.01 -0.31 0.23 -0.12 13 7 -0.01 -0.00 -0.00 -0.03 -0.01 -0.01 -0.01 0.01 -0.01 14 6 0.02 0.00 0.01 0.07 0.03 0.01 0.03 -0.01 0.01 15 6 -0.01 0.00 -0.01 -0.17 -0.08 -0.02 0.00 0.01 -0.00 16 6 0.01 -0.00 0.00 0.24 0.06 0.06 -0.02 -0.01 -0.00 17 6 -0.01 -0.00 -0.00 -0.19 -0.16 -0.00 0.02 0.02 -0.00 18 6 0.01 -0.00 0.00 0.10 0.08 0.00 -0.01 -0.01 0.00 19 6 -0.01 -0.00 -0.00 -0.24 -0.08 -0.05 0.02 0.01 0.00 20 6 0.01 0.00 0.00 0.21 0.18 0.01 -0.02 -0.02 0.00 21 1 -0.01 -0.02 0.00 -0.21 -0.40 0.07 0.02 0.03 -0.00 22 1 0.02 -0.00 0.01 0.29 -0.12 0.13 -0.02 0.01 -0.01 23 1 0.00 0.01 -0.00 0.15 0.02 0.04 -0.02 0.00 -0.01 24 1 -0.00 0.01 -0.00 0.12 0.29 -0.06 -0.02 -0.03 0.00 25 1 -0.02 0.00 -0.01 -0.33 0.08 -0.13 0.02 -0.01 0.01 26 1 -0.05 -0.01 -0.01 -0.16 0.01 -0.06 -0.04 -0.01 -0.01 27 1 0.03 0.00 0.01 0.22 0.02 0.06 0.01 0.01 0.01 28 1 0.11 -0.03 -0.03 -0.00 -0.00 0.02 0.02 -0.02 -0.02 29 1 -0.15 0.09 0.03 0.06 0.04 -0.02 0.03 -0.02 -0.01 67 68 69 A A A Frequencies -- 1688.6313 3060.8492 3112.6036 Red. masses -- 4.0013 1.0595 1.1070 Frc consts -- 6.7224 5.8481 6.3187 IR Inten -- 490.5307 5.5565 1.3495 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 -0.00 -0.05 -0.04 0.01 -0.05 0.08 2 6 0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.02 0.01 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.01 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 0.00 -0.00 0.00 7 6 -0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 0.01 -0.01 -0.02 0.01 -0.01 0.01 0.02 -0.01 0.02 9 1 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.00 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 1 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.02 -0.02 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.02 13 7 -0.28 0.04 -0.11 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.35 -0.03 0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 -0.06 0.02 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.05 -0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 17 6 0.05 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 19 6 0.05 0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 -0.03 -0.05 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 1 -0.03 0.02 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 23 1 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 24 1 -0.03 -0.07 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 1 0.05 -0.03 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 26 1 -0.52 -0.11 -0.14 -0.00 -0.02 0.01 -0.00 -0.03 0.01 27 1 0.57 0.16 0.12 0.00 -0.01 0.00 0.01 -0.01 0.01 28 1 -0.06 -0.02 0.05 -0.07 0.49 -0.29 -0.11 0.71 -0.39 29 1 0.19 0.14 -0.04 0.12 0.14 0.79 -0.08 -0.11 -0.55 70 71 72 A A A Frequencies -- 3156.2992 3159.7963 3163.7871 Red. masses -- 1.0892 1.0895 1.0913 Frc consts -- 6.3932 6.4091 6.4362 IR Inten -- 6.3042 4.1020 0.2370 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 0.01 -0.00 -0.08 -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 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 -0.05 0.04 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.59 -0.47 0.60 -0.01 0.01 -0.01 -0.03 0.02 -0.03 9 1 0.03 -0.01 -0.23 -0.01 0.00 0.04 -0.00 0.00 0.01 10 1 -0.04 0.03 0.02 0.05 -0.03 -0.02 0.00 -0.00 -0.00 11 1 0.01 -0.01 0.01 -0.15 0.12 -0.15 0.00 -0.00 0.00 12 1 -0.00 0.00 0.03 -0.11 0.06 0.95 0.00 -0.00 -0.01 13 7 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 -0.08 0.03 15 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 17 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 23 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.00 0.00 24 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 -0.01 25 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.13 0.04 26 1 0.00 0.05 -0.02 0.00 0.01 -0.00 0.02 0.93 -0.32 27 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 0.00 28 1 0.01 -0.02 0.01 0.00 -0.01 0.00 -0.00 0.03 -0.02 29 1 0.00 0.00 0.01 0.00 0.01 0.03 0.00 -0.00 -0.00 73 74 75 A A A Frequencies -- 3167.6559 3177.1718 3180.6462 Red. masses -- 1.0893 1.0899 1.0890 Frc consts -- 6.4398 6.4822 6.4912 IR Inten -- 2.4558 0.3058 0.4580 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 0.02 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 0.02 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.03 0.02 6 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.04 7 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 8 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.10 -0.08 0.10 9 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.07 0.02 0.46 10 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.56 -0.39 -0.27 11 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.26 0.20 -0.26 12 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.17 13 7 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 -0.01 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.01 -0.08 0.02 0.00 0.00 -0.00 17 6 -0.00 0.00 -0.00 -0.02 0.01 -0.01 0.00 -0.00 0.00 18 6 0.01 0.00 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 19 6 -0.00 -0.02 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.06 0.04 -0.03 0.01 -0.00 0.00 -0.00 -0.00 -0.00 21 1 0.72 -0.50 0.40 -0.06 0.04 -0.03 0.00 -0.00 0.00 22 1 0.03 0.22 -0.07 0.01 0.04 -0.01 -0.00 -0.00 0.00 23 1 -0.06 -0.03 -0.01 -0.13 -0.06 -0.02 0.00 0.00 0.00 24 1 0.03 -0.02 0.01 0.22 -0.15 0.12 -0.00 0.00 -0.00 25 1 0.00 0.04 -0.01 0.11 0.88 -0.26 -0.00 -0.00 0.00 26 1 0.00 0.01 -0.00 0.01 0.14 -0.05 -0.00 -0.00 0.00 27 1 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 0.01 -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 76 77 78 A A A Frequencies -- 3187.2798 3190.3234 3199.1353 Red. masses -- 1.0903 1.0931 1.0975 Frc consts -- 6.5256 6.5551 6.6178 IR Inten -- 0.0087 4.4987 2.4912 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 -0.01 0.00 -0.00 -0.01 4 6 -0.00 0.00 -0.00 -0.04 0.03 -0.04 -0.03 0.02 -0.03 5 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.05 0.03 0.02 6 6 0.00 -0.00 -0.00 0.01 -0.00 -0.06 -0.00 0.00 0.04 7 6 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.00 8 1 -0.00 0.00 -0.00 0.09 -0.07 0.09 -0.06 0.05 -0.06 9 1 -0.00 0.00 0.00 -0.10 0.03 0.69 0.07 -0.02 -0.48 10 1 -0.00 0.00 0.00 -0.04 0.03 0.01 0.50 -0.36 -0.25 11 1 0.00 -0.00 0.00 0.43 -0.33 0.42 0.34 -0.26 0.33 12 1 -0.00 0.00 0.00 -0.02 0.01 0.15 -0.01 0.01 0.11 13 7 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 0.02 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 6 -0.06 -0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 19 6 0.01 0.03 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 20 6 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 21 1 0.11 -0.07 0.06 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 1 -0.05 -0.35 0.10 0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 0.74 0.38 0.10 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 1 -0.22 0.14 -0.12 0.00 -0.00 0.00 0.00 -0.00 0.00 25 1 0.03 0.23 -0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 26 1 0.00 0.02 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 1 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 0.00 -0.00 29 1 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3200.0148 3205.5980 3530.7567 Red. masses -- 1.0938 1.0976 1.0766 Frc consts -- 6.5994 6.6454 7.9076 IR Inten -- 0.2564 0.0611 60.9056 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 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -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 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.07 0.02 14 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.01 0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 17 6 0.04 -0.03 0.02 -0.05 0.03 -0.03 -0.00 -0.00 0.00 18 6 -0.01 -0.00 -0.00 -0.04 -0.02 -0.01 -0.00 0.00 -0.00 19 6 -0.01 -0.06 0.02 -0.00 -0.04 0.01 -0.00 -0.00 -0.00 20 6 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 21 1 -0.12 0.08 -0.07 -0.08 0.05 -0.04 -0.00 -0.00 0.00 22 1 0.10 0.71 -0.21 0.06 0.47 -0.14 -0.00 -0.00 -0.00 23 1 0.09 0.04 0.01 0.45 0.23 0.06 0.00 0.00 0.00 24 1 -0.46 0.30 -0.25 0.52 -0.34 0.28 -0.00 0.00 -0.00 25 1 0.02 0.15 -0.05 -0.02 -0.16 0.05 0.00 0.00 -0.00 26 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.01 27 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 0.94 -0.32 28 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.01 29 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 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 7 and mass 14.00307 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 196.11262 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1079.375176 8013.753554 8163.710544 X 0.999997 -0.001299 0.002085 Y 0.001453 0.997167 -0.075205 Z -0.001982 0.075208 0.997166 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08024 0.01081 0.01061 Rotational constants (GHZ): 1.67202 0.22521 0.22107 Zero-point vibrational energy 642565.4 (Joules/Mol) 153.57682 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.66 37.66 54.90 125.79 194.00 (Kelvin) 222.72 353.46 400.53 439.01 532.03 577.01 593.19 621.56 677.58 726.78 871.47 904.99 910.99 921.21 980.00 1025.10 1094.69 1112.65 1170.29 1192.99 1211.81 1229.76 1246.49 1336.92 1351.63 1369.78 1421.23 1429.42 1463.51 1464.51 1469.36 1478.94 1480.70 1501.92 1509.00 1509.83 1601.63 1614.26 1715.48 1727.18 1738.25 1747.51 1757.34 1777.76 1811.66 1917.66 1934.97 1962.01 1975.52 1979.82 2046.25 2065.32 2137.54 2148.49 2151.85 2205.46 2206.39 2317.08 2338.09 2350.25 2357.64 2429.56 4403.88 4478.34 4541.21 4546.24 4551.98 4557.55 4571.24 4576.24 4585.78 4590.16 4602.84 4604.11 4612.14 5079.97 Zero-point correction= 0.244740 (Hartree/Particle) Thermal correction to Energy= 0.257374 Thermal correction to Enthalpy= 0.258318 Thermal correction to Gibbs Free Energy= 0.202899 Sum of electronic and zero-point Energies= -596.368540 Sum of electronic and thermal Energies= -596.355906 Sum of electronic and thermal Enthalpies= -596.354962 Sum of electronic and thermal Free Energies= -596.410381 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 161.504 49.296 116.638 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.726 Rotational 0.889 2.981 32.624 Vibrational 159.727 43.335 42.289 Vibration 1 0.593 1.985 6.323 Vibration 2 0.593 1.985 6.100 Vibration 3 0.594 1.982 5.353 Vibration 4 0.601 1.958 3.717 Vibration 5 0.613 1.919 2.876 Vibration 6 0.620 1.897 2.612 Vibration 7 0.660 1.770 1.761 Vibration 8 0.679 1.713 1.544 Vibration 9 0.696 1.664 1.389 Vibration 10 0.742 1.534 1.081 Vibration 11 0.767 1.468 0.959 Vibration 12 0.776 1.444 0.919 Vibration 13 0.793 1.401 0.852 Vibration 14 0.828 1.315 0.735 Vibration 15 0.860 1.239 0.645 Vibration 16 0.964 1.020 0.440 Q Log10(Q) Ln(Q) Total Bot 0.470761D-93 -93.327199 -214.893818 Total V=0 0.175953D+20 19.245397 44.314164 Vib (Bot) 0.144976-107 -107.838705 -248.307795 Vib (Bot) 1 0.885261D+01 0.947071 2.180712 Vib (Bot) 2 0.791223D+01 0.898299 2.068410 Vib (Bot) 3 0.542336D+01 0.734269 1.690716 Vib (Bot) 4 0.235265D+01 0.371557 0.855542 Vib (Bot) 5 0.151008D+01 0.179000 0.412163 Vib (Bot) 6 0.130806D+01 0.116628 0.268546 Vib (Bot) 7 0.796083D+00 -0.099042 -0.228052 Vib (Bot) 8 0.691227D+00 -0.160379 -0.369287 Vib (Bot) 9 0.621453D+00 -0.206591 -0.475694 Vib (Bot) 10 0.492418D+00 -0.307666 -0.708428 Vib (Bot) 11 0.444098D+00 -0.352521 -0.811710 Vib (Bot) 12 0.428391D+00 -0.368160 -0.847720 Vib (Bot) 13 0.402691D+00 -0.395028 -0.909586 Vib (Bot) 14 0.357877D+00 -0.446266 -1.027566 Vib (Bot) 15 0.323877D+00 -0.489620 -1.127392 Vib (Bot) 16 0.245078D+00 -0.610695 -1.406177 Vib (V=0) 0.541865D+05 4.733891 10.900187 Vib (V=0) 1 0.936672D+01 0.971587 2.237163 Vib (V=0) 2 0.842802D+01 0.925725 2.131561 Vib (V=0) 3 0.594636D+01 0.774251 1.782780 Vib (V=0) 4 0.290519D+01 0.463175 1.066500 Vib (V=0) 5 0.209071D+01 0.320293 0.737502 Vib (V=0) 6 0.190037D+01 0.278837 0.642046 Vib (V=0) 7 0.144008D+01 0.158386 0.364698 Vib (V=0) 8 0.135311D+01 0.131333 0.302405 Vib (V=0) 9 0.129762D+01 0.113149 0.260535 Vib (V=0) 10 0.120177D+01 0.079820 0.183792 Vib (V=0) 11 0.116875D+01 0.067721 0.155932 Vib (V=0) 12 0.115842D+01 0.063866 0.147058 Vib (V=0) 13 0.114200D+01 0.057665 0.132778 Vib (V=0) 14 0.111488D+01 0.047228 0.108746 Vib (V=0) 15 0.109573D+01 0.039704 0.091422 Vib (V=0) 16 0.105683D+01 0.024007 0.055277 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107947D+09 8.033212 18.497155 Rotational 0.300811D+07 6.478294 14.916822 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016732 -0.000005935 -0.000007892 2 6 0.000006615 -0.000005291 -0.000000176 3 6 -0.000009101 0.000007957 -0.000026973 4 6 -0.000009116 0.000014319 0.000025714 5 6 0.000012161 -0.000026965 0.000006114 6 6 -0.000003926 0.000010647 -0.000026474 7 6 -0.000006931 0.000006942 0.000020633 8 1 0.000005140 -0.000001683 0.000001536 9 1 0.000001884 -0.000001127 0.000003414 10 1 -0.000003740 0.000005956 -0.000001438 11 1 0.000000894 -0.000002702 -0.000004765 12 1 0.000003521 -0.000001848 0.000005630 13 7 -0.000025494 -0.000021268 0.000009328 14 6 0.000006017 -0.000003988 -0.000006328 15 6 0.000015666 -0.000003557 0.000006841 16 6 -0.000004454 0.000006609 0.000002634 17 6 0.000000068 0.000001850 -0.000001075 18 6 0.000000364 0.000000346 -0.000003790 19 6 0.000001473 0.000000670 0.000001574 20 6 -0.000002058 0.000005907 0.000002253 21 1 0.000003851 -0.000004241 -0.000002875 22 1 0.000000244 0.000000417 -0.000000717 23 1 -0.000001319 0.000002216 0.000001192 24 1 0.000001458 -0.000000804 -0.000000932 25 1 0.000001646 -0.000002242 -0.000002218 26 1 -0.000006939 -0.000010197 0.000000714 27 1 0.000004241 0.000023723 -0.000006729 28 1 -0.000004840 0.000001414 0.000006916 29 1 -0.000004059 0.000002873 -0.000002111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026973 RMS 0.000009214 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023605 RMS 0.000004623 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00112 0.00156 0.00373 0.01110 0.01337 Eigenvalues --- 0.01458 0.01593 0.01669 0.01683 0.01732 Eigenvalues --- 0.02052 0.02135 0.02296 0.02333 0.02349 Eigenvalues --- 0.02508 0.02554 0.02725 0.02752 0.02796 Eigenvalues --- 0.02836 0.02838 0.02855 0.03318 0.05045 Eigenvalues --- 0.05550 0.08296 0.11059 0.11186 0.11518 Eigenvalues --- 0.11582 0.11872 0.11962 0.12082 0.12469 Eigenvalues --- 0.12573 0.12832 0.12865 0.13245 0.14089 Eigenvalues --- 0.17020 0.17968 0.18234 0.19196 0.19575 Eigenvalues --- 0.19615 0.19665 0.19951 0.20476 0.21085 Eigenvalues --- 0.22248 0.26888 0.28014 0.28775 0.31507 Eigenvalues --- 0.33577 0.34103 0.34508 0.35109 0.35380 Eigenvalues --- 0.35414 0.35538 0.35751 0.35787 0.35798 Eigenvalues --- 0.35997 0.36005 0.36047 0.36253 0.40924 Eigenvalues --- 0.41153 0.41425 0.41913 0.44681 0.44837 Eigenvalues --- 0.45721 0.45869 0.45999 0.50525 0.50826 Eigenvalues --- 0.63399 Angle between quadratic step and forces= 72.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00143236 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84782 0.00000 0.00000 -0.00003 -0.00003 2.84779 R2 2.80750 0.00001 0.00000 0.00010 0.00010 2.80760 R3 2.06015 -0.00000 0.00000 -0.00001 -0.00001 2.06014 R4 2.06281 -0.00000 0.00000 -0.00001 -0.00001 2.06280 R5 2.63656 -0.00001 0.00000 -0.00003 -0.00003 2.63653 R6 2.64003 0.00001 0.00000 0.00003 0.00003 2.64006 R7 2.62867 0.00002 0.00000 0.00005 0.00005 2.62872 R8 2.05007 0.00000 0.00000 0.00001 0.00001 2.05007 R9 2.62750 -0.00001 0.00000 -0.00005 -0.00005 2.62745 R10 2.04607 -0.00000 0.00000 -0.00000 -0.00000 2.04607 R11 2.63166 0.00001 0.00000 0.00005 0.00005 2.63170 R12 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04634 R13 2.62417 -0.00001 0.00000 -0.00004 -0.00004 2.62413 R14 2.04616 -0.00000 0.00000 -0.00000 -0.00000 2.04615 R15 2.05044 -0.00000 0.00000 -0.00001 -0.00001 2.05043 R16 2.44736 -0.00001 0.00000 -0.00001 -0.00001 2.44734 R17 1.92006 -0.00002 0.00000 -0.00005 -0.00005 1.92000 R18 2.70883 -0.00002 0.00000 -0.00004 -0.00004 2.70878 R19 2.05295 -0.00001 0.00000 -0.00003 -0.00003 2.05292 R20 2.66002 0.00000 0.00000 0.00001 0.00001 2.66004 R21 2.66323 -0.00000 0.00000 -0.00001 -0.00001 2.66322 R22 2.61706 -0.00000 0.00000 -0.00000 -0.00000 2.61706 R23 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R24 2.62953 -0.00000 0.00000 0.00000 0.00000 2.62953 R25 2.04491 -0.00000 0.00000 -0.00000 -0.00000 2.04491 R26 2.64305 0.00000 0.00000 0.00001 0.00001 2.64306 R27 2.04676 0.00000 0.00000 0.00000 0.00000 2.04676 R28 2.60767 -0.00000 0.00000 -0.00000 -0.00000 2.60766 R29 2.04514 -0.00000 0.00000 -0.00000 -0.00000 2.04514 R30 2.04845 0.00000 0.00000 0.00000 0.00000 2.04845 A1 1.93565 -0.00000 0.00000 -0.00009 -0.00009 1.93557 A2 1.96162 -0.00000 0.00000 -0.00008 -0.00008 1.96154 A3 1.93642 0.00000 0.00000 0.00008 0.00008 1.93650 A4 1.86513 0.00000 0.00000 0.00000 0.00000 1.86514 A5 1.87081 -0.00000 0.00000 0.00002 0.00002 1.87083 A6 1.89033 0.00000 0.00000 0.00007 0.00007 1.89040 A7 2.09568 -0.00001 0.00000 -0.00001 -0.00001 2.09567 A8 2.10109 0.00001 0.00000 0.00003 0.00003 2.10112 A9 2.08638 -0.00000 0.00000 -0.00002 -0.00002 2.08636 A10 2.09808 0.00000 0.00000 0.00002 0.00002 2.09810 A11 2.09576 0.00000 0.00000 0.00005 0.00005 2.09581 A12 2.08919 -0.00001 0.00000 -0.00007 -0.00007 2.08912 A13 2.09383 -0.00000 0.00000 -0.00001 -0.00001 2.09382 A14 2.09176 -0.00001 0.00000 -0.00006 -0.00006 2.09170 A15 2.09755 0.00001 0.00000 0.00007 0.00007 2.09762 A16 2.09588 -0.00000 0.00000 -0.00001 -0.00001 2.09587 A17 2.09399 0.00001 0.00000 0.00007 0.00007 2.09406 A18 2.09328 -0.00001 0.00000 -0.00006 -0.00006 2.09322 A19 2.09444 0.00000 0.00000 0.00002 0.00002 2.09446 A20 2.09631 -0.00001 0.00000 -0.00005 -0.00005 2.09625 A21 2.09240 0.00000 0.00000 0.00003 0.00003 2.09244 A22 2.09776 0.00000 0.00000 0.00000 0.00000 2.09776 A23 2.09829 -0.00000 0.00000 -0.00003 -0.00003 2.09826 A24 2.08705 -0.00000 0.00000 0.00003 0.00003 2.08708 A25 2.20015 -0.00001 0.00000 -0.00004 -0.00004 2.20010 A26 2.00453 0.00001 0.00000 0.00001 0.00001 2.00454 A27 2.07761 -0.00000 0.00000 0.00004 0.00004 2.07765 A28 2.21707 -0.00000 0.00000 0.00001 0.00001 2.21708 A29 2.01350 0.00000 0.00000 0.00003 0.00003 2.01353 A30 2.05261 -0.00000 0.00000 -0.00004 -0.00004 2.05258 A31 2.04217 -0.00000 0.00000 -0.00000 -0.00000 2.04217 A32 2.15575 -0.00000 0.00000 0.00001 0.00001 2.15576 A33 2.08526 0.00000 0.00000 -0.00000 -0.00000 2.08526 A34 2.09935 0.00000 0.00000 0.00001 0.00001 2.09935 A35 2.08912 0.00000 0.00000 -0.00000 -0.00000 2.08912 A36 2.09472 -0.00000 0.00000 -0.00000 -0.00000 2.09472 A37 2.08789 -0.00000 0.00000 -0.00001 -0.00001 2.08788 A38 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A39 2.09937 0.00000 0.00000 0.00000 0.00000 2.09937 A40 2.10614 -0.00000 0.00000 -0.00000 -0.00000 2.10614 A41 2.09065 0.00000 0.00000 0.00000 0.00000 2.09065 A42 2.08639 0.00000 0.00000 -0.00000 -0.00000 2.08639 A43 2.09540 0.00000 0.00000 0.00000 0.00000 2.09540 A44 2.09359 -0.00000 0.00000 -0.00000 -0.00000 2.09359 A45 2.09419 -0.00000 0.00000 -0.00000 -0.00000 2.09419 A46 2.09233 -0.00000 0.00000 -0.00000 -0.00000 2.09233 A47 2.11681 -0.00000 0.00000 -0.00001 -0.00001 2.11680 A48 2.07404 0.00000 0.00000 0.00001 0.00001 2.07405 D1 1.76961 -0.00000 0.00000 -0.00164 -0.00164 1.76797 D2 -1.36323 -0.00000 0.00000 -0.00145 -0.00145 -1.36468 D3 -2.42696 -0.00000 0.00000 -0.00174 -0.00174 -2.42871 D4 0.72338 -0.00000 0.00000 -0.00156 -0.00156 0.72183 D5 -0.30753 -0.00000 0.00000 -0.00165 -0.00165 -0.30918 D6 2.84281 0.00000 0.00000 -0.00147 -0.00147 2.84135 D7 2.24800 0.00000 0.00000 0.00232 0.00232 2.25032 D8 -0.84742 0.00000 0.00000 0.00218 0.00218 -0.84524 D9 0.10450 0.00000 0.00000 0.00247 0.00247 0.10696 D10 -2.99092 0.00001 0.00000 0.00232 0.00232 -2.98859 D11 -1.91896 0.00000 0.00000 0.00238 0.00238 -1.91659 D12 1.26881 0.00000 0.00000 0.00223 0.00223 1.27104 D13 -3.12938 0.00000 0.00000 0.00026 0.00026 -3.12913 D14 0.03124 0.00000 0.00000 0.00035 0.00035 0.03158 D15 0.00353 0.00000 0.00000 0.00007 0.00007 0.00360 D16 -3.11904 0.00000 0.00000 0.00016 0.00016 -3.11887 D17 3.12995 -0.00000 0.00000 -0.00023 -0.00023 3.12972 D18 -0.02611 -0.00000 0.00000 -0.00029 -0.00029 -0.02641 D19 -0.00293 -0.00000 0.00000 -0.00005 -0.00005 -0.00298 D20 3.12418 -0.00000 0.00000 -0.00011 -0.00011 3.12408 D21 -0.00048 0.00000 0.00000 -0.00003 -0.00003 -0.00051 D22 -3.13215 0.00000 0.00000 0.00001 0.00001 -3.13214 D23 3.12215 -0.00000 0.00000 -0.00012 -0.00012 3.12203 D24 -0.00951 -0.00000 0.00000 -0.00008 -0.00008 -0.00960 D25 -0.00318 -0.00000 0.00000 -0.00004 -0.00004 -0.00322 D26 -3.13550 -0.00000 0.00000 0.00000 0.00000 -3.13549 D27 3.12845 -0.00000 0.00000 -0.00008 -0.00008 3.12837 D28 -0.00386 -0.00000 0.00000 -0.00004 -0.00004 -0.00390 D29 0.00378 0.00000 0.00000 0.00006 0.00006 0.00384 D30 -3.12859 0.00000 0.00000 0.00008 0.00008 -3.12851 D31 3.13609 0.00000 0.00000 0.00002 0.00002 3.13612 D32 0.00373 0.00000 0.00000 0.00004 0.00004 0.00377 D33 -0.00070 -0.00000 0.00000 -0.00002 -0.00002 -0.00072 D34 -3.12792 0.00000 0.00000 0.00004 0.00004 -3.12788 D35 3.13168 -0.00000 0.00000 -0.00003 -0.00003 3.13165 D36 0.00447 0.00000 0.00000 0.00003 0.00003 0.00450 D37 -3.11612 0.00000 0.00000 -0.00037 -0.00037 -3.11648 D38 0.02652 -0.00000 0.00000 -0.00057 -0.00057 0.02595 D39 -0.02245 -0.00000 0.00000 -0.00022 -0.00022 -0.02267 D40 3.12018 -0.00000 0.00000 -0.00042 -0.00042 3.11976 D41 -3.13268 -0.00001 0.00000 -0.00201 -0.00201 -3.13468 D42 0.00755 -0.00001 0.00000 -0.00185 -0.00185 0.00570 D43 0.00785 -0.00001 0.00000 -0.00180 -0.00180 0.00606 D44 -3.13510 -0.00000 0.00000 -0.00164 -0.00164 -3.13675 D45 3.13899 0.00000 0.00000 0.00041 0.00041 3.13939 D46 -0.00142 0.00000 0.00000 0.00035 0.00035 -0.00107 D47 -0.00130 0.00000 0.00000 0.00026 0.00026 -0.00104 D48 3.14148 0.00000 0.00000 0.00020 0.00020 -3.14151 D49 -3.13998 -0.00000 0.00000 -0.00034 -0.00034 -3.14031 D50 0.00353 -0.00000 0.00000 -0.00075 -0.00075 0.00278 D51 0.00022 0.00000 0.00000 -0.00018 -0.00018 0.00004 D52 -3.13946 -0.00000 0.00000 -0.00059 -0.00059 -3.14005 D53 0.00122 0.00000 0.00000 -0.00013 -0.00013 0.00109 D54 -3.14069 0.00000 0.00000 -0.00006 -0.00006 -3.14075 D55 -3.14156 -0.00000 0.00000 -0.00008 -0.00008 3.14155 D56 -0.00028 -0.00000 0.00000 -0.00001 -0.00001 -0.00029 D57 -0.00007 -0.00000 0.00000 -0.00007 -0.00007 -0.00014 D58 3.14139 -0.00000 0.00000 0.00001 0.00001 3.14140 D59 -3.14135 -0.00000 0.00000 -0.00014 -0.00014 -3.14149 D60 0.00011 -0.00000 0.00000 -0.00006 -0.00006 0.00005 D61 -0.00101 0.00000 0.00000 0.00015 0.00015 -0.00086 D62 3.14069 0.00000 0.00000 0.00026 0.00026 3.14095 D63 3.14072 0.00000 0.00000 0.00007 0.00007 3.14079 D64 -0.00076 0.00000 0.00000 0.00017 0.00017 -0.00059 D65 0.00092 -0.00000 0.00000 -0.00003 -0.00003 0.00089 D66 3.14064 0.00000 0.00000 0.00038 0.00038 3.14103 D67 -3.14078 -0.00000 0.00000 -0.00013 -0.00013 -3.14091 D68 -0.00106 0.00000 0.00000 0.00028 0.00028 -0.00078 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005369 0.001800 NO RMS Displacement 0.001433 0.001200 NO Predicted change in Energy=-6.589837D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.507 -DE/DX = 0.0 ! ! R2 R(1,13) 1.4857 -DE/DX = 0.0 ! ! R3 R(1,28) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,29) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3952 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3971 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3911 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0849 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3904 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0827 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3926 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0829 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3886 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0828 -DE/DX = 0.0 ! ! R15 R(7,8) 1.085 -DE/DX = 0.0 ! ! R16 R(13,14) 1.2951 -DE/DX = 0.0 ! ! R17 R(13,27) 1.016 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4334 -DE/DX = 0.0 ! ! R19 R(14,26) 1.0864 -DE/DX = 0.0 ! ! R20 R(15,16) 1.4076 -DE/DX = 0.0 ! ! R21 R(15,20) 1.4093 -DE/DX = 0.0 ! ! R22 R(16,17) 1.3849 -DE/DX = 0.0 ! ! R23 R(16,25) 1.0838 -DE/DX = 0.0 ! ! R24 R(17,18) 1.3915 -DE/DX = 0.0 ! ! R25 R(17,24) 1.0821 -DE/DX = 0.0 ! ! R26 R(18,19) 1.3986 -DE/DX = 0.0 ! ! R27 R(18,23) 1.0831 -DE/DX = 0.0 ! ! R28 R(19,20) 1.3799 -DE/DX = 0.0 ! ! R29 R(19,22) 1.0822 -DE/DX = 0.0 ! ! R30 R(20,21) 1.084 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.8999 -DE/DX = 0.0 ! ! A2 A(2,1,28) 112.3881 -DE/DX = 0.0 ! ! A3 A(2,1,29) 110.9533 -DE/DX = 0.0 ! ! A4 A(13,1,28) 106.8645 -DE/DX = 0.0 ! ! A5 A(13,1,29) 107.1906 -DE/DX = 0.0 ! ! A6 A(28,1,29) 108.3119 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.0729 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.3854 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.5398 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.2121 -DE/DX = 0.0 ! ! A11 A(2,3,12) 120.0813 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.6976 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.9669 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.8458 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1849 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.0844 -DE/DX = 0.0 ! ! A17 A(4,5,10) 119.981 -DE/DX = 0.0 ! ! A18 A(6,5,10) 119.9324 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0037 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1065 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.8877 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.1926 -DE/DX = 0.0 ! ! A23 A(2,7,8) 120.2214 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.5808 -DE/DX = 0.0 ! ! A25 A(1,13,14) 126.0567 -DE/DX = 0.0 ! ! A26 A(1,13,27) 114.8516 -DE/DX = 0.0 ! ! A27 A(14,13,27) 119.0407 -DE/DX = 0.0 ! ! A28 A(13,14,15) 127.0293 -DE/DX = 0.0 ! ! A29 A(13,14,26) 115.3667 -DE/DX = 0.0 ! ! A30 A(15,14,26) 117.604 -DE/DX = 0.0 ! ! A31 A(14,15,16) 117.0077 -DE/DX = 0.0 ! ! A32 A(14,15,20) 123.5158 -DE/DX = 0.0 ! ! A33 A(16,15,20) 119.4765 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.284 -DE/DX = 0.0 ! ! A35 A(15,16,25) 119.6975 -DE/DX = 0.0 ! ! A36 A(17,16,25) 120.0185 -DE/DX = 0.0 ! ! A37 A(16,17,18) 119.6268 -DE/DX = 0.0 ! ! A38 A(16,17,24) 120.0881 -DE/DX = 0.0 ! ! A39 A(18,17,24) 120.2851 -DE/DX = 0.0 ! ! A40 A(17,18,19) 120.673 -DE/DX = 0.0 ! ! A41 A(17,18,23) 119.7855 -DE/DX = 0.0 ! ! A42 A(19,18,23) 119.5414 -DE/DX = 0.0 ! ! A43 A(18,19,20) 120.0577 -DE/DX = 0.0 ! ! A44 A(18,19,22) 119.9538 -DE/DX = 0.0 ! ! A45 A(20,19,22) 119.9885 -DE/DX = 0.0 ! ! A46 A(15,20,19) 119.8819 -DE/DX = 0.0 ! ! A47 A(15,20,21) 121.284 -DE/DX = 0.0 ! ! A48 A(19,20,21) 118.8341 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 101.2972 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -78.1907 -DE/DX = 0.0 ! ! D3 D(28,1,2,3) -139.1546 -DE/DX = 0.0 ! ! D4 D(28,1,2,7) 41.3575 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) -17.7149 -DE/DX = 0.0 ! ! D6 D(29,1,2,7) 162.7972 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 128.9338 -DE/DX = 0.0 ! ! D8 D(2,1,13,27) -48.4286 -DE/DX = 0.0 ! ! D9 D(28,1,13,14) 6.1286 -DE/DX = 0.0 ! ! D10 D(28,1,13,27) -171.2338 -DE/DX = 0.0 ! ! D11 D(29,1,13,14) -109.8125 -DE/DX = 0.0 ! ! D12 D(29,1,13,27) 72.8252 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) -179.2857 -DE/DX = 0.0 ! ! D14 D(1,2,3,12) 1.8096 -DE/DX = 0.0 ! ! D15 D(7,2,3,4) 0.2065 -DE/DX = 0.0 ! ! D16 D(7,2,3,12) -178.6982 -DE/DX = 0.0 ! ! D17 D(1,2,7,6) 179.3196 -DE/DX = 0.0 ! ! D18 D(1,2,7,8) -1.5131 -DE/DX = 0.0 ! ! D19 D(3,2,7,6) -0.171 -DE/DX = 0.0 ! ! D20 D(3,2,7,8) 178.9963 -DE/DX = 0.0 ! ! D21 D(2,3,4,5) -0.0295 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) -179.4586 -DE/DX = 0.0 ! ! D23 D(12,3,4,5) 178.8794 -DE/DX = 0.0 ! ! D24 D(12,3,4,11) -0.5498 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.1845 -DE/DX = 0.0 ! ! D26 D(3,4,5,10) -179.6505 -DE/DX = 0.0 ! ! D27 D(11,4,5,6) 179.2427 -DE/DX = 0.0 ! ! D28 D(11,4,5,10) -0.2233 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 0.22 -DE/DX = 0.0 ! ! D30 D(4,5,6,9) -179.2504 -DE/DX = 0.0 ! ! D31 D(10,5,6,7) 179.6863 -DE/DX = 0.0 ! ! D32 D(10,5,6,9) 0.2158 -DE/DX = 0.0 ! ! D33 D(5,6,7,2) -0.0414 -DE/DX = 0.0 ! ! D34 D(5,6,7,8) -179.2141 -DE/DX = 0.0 ! ! D35 D(9,6,7,2) 179.4302 -DE/DX = 0.0 ! ! D36 D(9,6,7,8) 0.2575 -DE/DX = 0.0 ! ! D37 D(1,13,14,15) -178.5613 -DE/DX = 0.0 ! ! D38 D(1,13,14,26) 1.4868 -DE/DX = 0.0 ! ! D39 D(27,13,14,15) -1.2989 -DE/DX = 0.0 ! ! D40 D(27,13,14,26) 178.7491 -DE/DX = 0.0 ! ! D41 D(13,14,15,16) -179.604 -DE/DX = 0.0 ! ! D42 D(13,14,15,20) 0.3267 -DE/DX = 0.0 ! ! D43 D(26,14,15,16) 0.347 -DE/DX = 0.0 ! ! D44 D(26,14,15,20) -179.7223 -DE/DX = 0.0 ! ! D45 D(14,15,16,17) 179.874 -DE/DX = 0.0 ! ! D46 D(14,15,16,25) -0.0614 -DE/DX = 0.0 ! ! D47 D(20,15,16,17) -0.0597 -DE/DX = 0.0 ! ! D48 D(20,15,16,25) -179.9951 -DE/DX = 0.0 ! ! D49 D(14,15,20,19) -179.9267 -DE/DX = 0.0 ! ! D50 D(14,15,20,21) 0.1592 -DE/DX = 0.0 ! ! D51 D(16,15,20,19) 0.0024 -DE/DX = 0.0 ! ! D52 D(16,15,20,21) -179.9117 -DE/DX = 0.0 ! ! D53 D(15,16,17,18) 0.0623 -DE/DX = 0.0 ! ! D54 D(15,16,17,24) -179.9518 -DE/DX = 0.0 ! ! D55 D(25,16,17,18) 179.9975 -DE/DX = 0.0 ! ! D56 D(25,16,17,24) -0.0166 -DE/DX = 0.0 ! ! D57 D(16,17,18,19) -0.0081 -DE/DX = 0.0 ! ! D58 D(16,17,18,23) 179.9889 -DE/DX = 0.0 ! ! D59 D(24,17,18,19) -179.9941 -DE/DX = 0.0 ! ! D60 D(24,17,18,23) 0.003 -DE/DX = 0.0 ! ! D61 D(17,18,19,20) -0.0491 -DE/DX = 0.0 ! ! D62 D(17,18,19,22) 179.9632 -DE/DX = 0.0 ! ! D63 D(23,18,19,20) 179.9538 -DE/DX = 0.0 ! ! D64 D(23,18,19,22) -0.0339 -DE/DX = 0.0 ! ! D65 D(18,19,20,15) 0.0513 -DE/DX = 0.0 ! ! D66 D(18,19,20,21) 179.9675 -DE/DX = 0.0 ! ! D67 D(22,19,20,15) -179.9611 -DE/DX = 0.0 ! ! D68 D(22,19,20,21) -0.0449 -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 0.159216D+01 0.404687D+01 0.134989D+02 x -0.423971D+00 -0.107763D+01 -0.359458D+01 y -0.200274D+00 -0.509046D+00 -0.169799D+01 z -0.152155D+01 -0.386740D+01 -0.129003D+02 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 0.179556D+03 0.266074D+02 0.296047D+02 aniso 0.127634D+03 0.189134D+02 0.210440D+02 xx 0.179240D+03 0.265607D+02 0.295527D+02 yx 0.239191D+01 0.354445D+00 0.394373D+00 yy 0.141715D+03 0.210000D+02 0.233657D+02 zx 0.622582D+02 0.922571D+01 0.102650D+02 zy -0.102172D+02 -0.151403D+01 -0.168459D+01 zz 0.217711D+03 0.322615D+02 0.358958D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.56145853 -0.01196898 0.09969842 6 -0.46296607 0.13079586 -2.55364955 6 -0.02729586 2.27512823 -4.02452320 6 -0.99366794 2.42408213 -6.46457080 6 -2.39773109 0.43086451 -7.44408167 6 -2.83190701 -1.71784870 -5.98801255 6 -1.86934239 -1.86829659 -3.55139333 1 -2.19496509 -3.55843399 -2.43706595 1 -3.90586893 -3.27994090 -6.75822434 1 -3.14110936 0.54201968 -9.34738539 1 -0.63484810 4.08637633 -7.60229492 1 1.09592993 3.82041724 -3.28073600 7 -1.45321533 0.51965212 1.98132573 6 -2.01643034 -0.86522649 3.91896593 6 -3.98466992 -0.41942426 5.72590697 6 -4.23314871 -2.18343275 7.70131934 6 -6.08815907 -1.87414235 9.52128227 6 -7.71021094 0.19108513 9.38627146 6 -7.48564786 1.95644833 7.43210202 6 -5.64077027 1.66319406 5.61266495 1 -5.50145501 3.05277794 4.11406667 1 -8.76004938 3.55373969 7.34749700 1 -9.16294502 0.43750572 10.80685412 1 -6.27280523 -3.23303550 11.03818446 1 -2.96331191 -3.78766180 7.79483717 1 -0.85126270 -2.53609776 4.17423677 1 -2.49883792 2.08947348 1.62222640 1 1.32207126 -1.87329200 0.54822707 1 2.05159742 1.38436580 0.39108217 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.159216D+01 0.404687D+01 0.134989D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.159216D+01 0.404687D+01 0.134989D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.179556D+03 0.266074D+02 0.296047D+02 aniso 0.127634D+03 0.189134D+02 0.210440D+02 xx 0.149830D+03 0.222025D+02 0.247037D+02 yx 0.373362D+00 0.553266D-01 0.615591D-01 yy 0.145665D+03 0.215854D+02 0.240170D+02 zx -0.440045D+02 -0.652080D+01 -0.725537D+01 zy -0.213078D+02 -0.315748D+01 -0.351318D+01 zz 0.243171D+03 0.360343D+02 0.400936D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-311+G(2d,p)\C14H14N1(1+)\ESSELMAN\1 0-Jul-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C14H14N(+1) iminium (MeOH) C1\\1,1\C,0.272181093,-0 .0054426166,-0.1303316821\C,0.1249188607,0.1055225576,1.3653471306\C,0 .5738062561,-0.9260702816,2.1905243983\C,0.4261496114,-0.8330779651,3. 5705669694\C,-0.1699488662,0.2910793577,4.1310883363\C,-0.616027748,1. 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The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 3 hours 57 minutes 49.3 seconds. Elapsed time: 0 days 0 hours 14 minutes 56.4 seconds. File lengths (MBytes): RWF= 547 Int= 0 D2E= 0 Chk= 23 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 10 21:48:45 2025.