Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124560/Gau-2333.inp" -scrdir="/scratch/webmo-13362/124560/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2334. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------------------------------------------------- #N M062X/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivit y FREQ ---------------------------------------------------------------------- 1/5=1,10=7,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- Biphenyl (90 ° Dihedral) --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 C 8 B8 5 A7 6 D6 0 C 9 B9 8 A8 5 D7 0 C 10 B10 9 A9 8 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 H 13 B13 12 A12 11 D11 0 H 12 B14 11 A13 10 D12 0 H 11 B15 10 A14 9 D13 0 H 10 B16 9 A15 8 D14 0 H 9 B17 8 A16 5 D15 0 H 4 B18 5 A17 6 D16 0 H 3 B19 4 A18 5 D17 0 H 2 B20 1 A19 6 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.33822 B2 1.33822 B3 1.34327 B4 1.35345 B5 1.34327 B6 1.09918 B7 1.36333 B8 1.35345 B9 1.34327 B10 1.33822 B11 1.33822 B12 1.34327 B13 1.09918 B14 1.10466 B15 1.10392 B16 1.10466 B17 1.09918 B18 1.09918 B19 1.10466 B20 1.10392 B21 1.10466 A1 118.12817 A2 120.37085 A3 123.60338 A4 120.37085 A5 113.18267 A6 123.03831 A7 123.03831 A8 123.60338 A9 120.37085 A10 118.12817 A11 120.37085 A12 113.18267 A13 119.27874 A14 120.93592 A15 120.35041 A16 123.21395 A17 123.21395 A18 120.35041 A19 120.93592 A20 119.27874 D1 0. D2 0. D3 0. D4 -180. D5 -180. D6 -90. D7 180. D8 0. D9 0. D10 0. D11 -180. D12 -180. D13 180. D14 180. D15 0. D16 -180. D17 -180. D18 -180. D19 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3382 estimate D2E/DX2 ! ! R2 R(1,6) 1.3433 estimate D2E/DX2 ! ! R3 R(1,22) 1.1047 estimate D2E/DX2 ! ! R4 R(2,3) 1.3382 estimate D2E/DX2 ! ! R5 R(2,21) 1.1039 estimate D2E/DX2 ! ! R6 R(3,4) 1.3433 estimate D2E/DX2 ! ! R7 R(3,20) 1.1047 estimate D2E/DX2 ! ! R8 R(4,5) 1.3534 estimate D2E/DX2 ! ! R9 R(4,19) 1.0992 estimate D2E/DX2 ! ! R10 R(5,6) 1.3534 estimate D2E/DX2 ! ! R11 R(5,8) 1.3633 estimate D2E/DX2 ! ! R12 R(6,7) 1.0992 estimate D2E/DX2 ! ! R13 R(8,9) 1.3534 estimate D2E/DX2 ! ! R14 R(8,13) 1.3534 estimate D2E/DX2 ! ! R15 R(9,10) 1.3433 estimate D2E/DX2 ! ! R16 R(9,18) 1.0992 estimate D2E/DX2 ! ! R17 R(10,11) 1.3382 estimate D2E/DX2 ! ! R18 R(10,17) 1.1047 estimate D2E/DX2 ! ! R19 R(11,12) 1.3382 estimate D2E/DX2 ! ! R20 R(11,16) 1.1039 estimate D2E/DX2 ! ! R21 R(12,13) 1.3433 estimate D2E/DX2 ! ! R22 R(12,15) 1.1047 estimate D2E/DX2 ! ! R23 R(13,14) 1.0992 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3708 estimate D2E/DX2 ! ! A2 A(2,1,22) 119.2787 estimate D2E/DX2 ! ! A3 A(6,1,22) 120.3504 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.1282 estimate D2E/DX2 ! ! A5 A(1,2,21) 120.9359 estimate D2E/DX2 ! ! A6 A(3,2,21) 120.9359 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.3708 estimate D2E/DX2 ! ! A8 A(2,3,20) 119.2787 estimate D2E/DX2 ! ! A9 A(4,3,20) 120.3504 estimate D2E/DX2 ! ! A10 A(3,4,5) 123.6034 estimate D2E/DX2 ! ! A11 A(3,4,19) 113.1827 estimate D2E/DX2 ! ! A12 A(5,4,19) 123.2139 estimate D2E/DX2 ! ! A13 A(4,5,6) 113.9234 estimate D2E/DX2 ! ! A14 A(4,5,8) 123.0383 estimate D2E/DX2 ! ! A15 A(6,5,8) 123.0383 estimate D2E/DX2 ! ! A16 A(1,6,5) 123.6034 estimate D2E/DX2 ! ! A17 A(1,6,7) 113.1827 estimate D2E/DX2 ! ! A18 A(5,6,7) 123.2139 estimate D2E/DX2 ! ! A19 A(5,8,9) 123.0383 estimate D2E/DX2 ! ! A20 A(5,8,13) 123.0383 estimate D2E/DX2 ! ! A21 A(9,8,13) 113.9234 estimate D2E/DX2 ! ! A22 A(8,9,10) 123.6034 estimate D2E/DX2 ! ! A23 A(8,9,18) 123.2139 estimate D2E/DX2 ! ! A24 A(10,9,18) 113.1827 estimate D2E/DX2 ! ! A25 A(9,10,11) 120.3708 estimate D2E/DX2 ! ! A26 A(9,10,17) 120.3504 estimate D2E/DX2 ! ! A27 A(11,10,17) 119.2787 estimate D2E/DX2 ! ! A28 A(10,11,12) 118.1282 estimate D2E/DX2 ! ! A29 A(10,11,16) 120.9359 estimate D2E/DX2 ! ! A30 A(12,11,16) 120.9359 estimate D2E/DX2 ! ! A31 A(11,12,13) 120.3708 estimate D2E/DX2 ! ! A32 A(11,12,15) 119.2787 estimate D2E/DX2 ! ! A33 A(13,12,15) 120.3504 estimate D2E/DX2 ! ! A34 A(8,13,12) 123.6034 estimate D2E/DX2 ! ! A35 A(8,13,14) 123.2139 estimate D2E/DX2 ! ! A36 A(12,13,14) 113.1827 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,21) 180.0 estimate D2E/DX2 ! ! D3 D(22,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(22,1,2,21) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(22,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(22,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,20) 180.0 estimate D2E/DX2 ! ! D11 D(21,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(21,2,3,20) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,19) 180.0 estimate D2E/DX2 ! ! D15 D(20,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(20,3,4,19) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(19,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(19,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 90.0 estimate D2E/DX2 ! ! D26 D(4,5,8,13) -90.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) -90.0 estimate D2E/DX2 ! ! D28 D(6,5,8,13) 90.0 estimate D2E/DX2 ! ! D29 D(5,8,9,10) 180.0 estimate D2E/DX2 ! ! D30 D(5,8,9,18) 0.0 estimate D2E/DX2 ! ! D31 D(13,8,9,10) 0.0 estimate D2E/DX2 ! ! D32 D(13,8,9,18) -180.0 estimate D2E/DX2 ! ! D33 D(5,8,13,12) 180.0 estimate D2E/DX2 ! ! D34 D(5,8,13,14) 0.0 estimate D2E/DX2 ! ! D35 D(9,8,13,12) 0.0 estimate D2E/DX2 ! ! D36 D(9,8,13,14) 180.0 estimate D2E/DX2 ! ! D37 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D38 D(8,9,10,17) 180.0 estimate D2E/DX2 ! ! D39 D(18,9,10,11) -180.0 estimate D2E/DX2 ! ! D40 D(18,9,10,17) 0.0 estimate D2E/DX2 ! ! D41 D(9,10,11,12) 0.0 estimate D2E/DX2 ! ! D42 D(9,10,11,16) 180.0 estimate D2E/DX2 ! ! D43 D(17,10,11,12) 180.0 estimate D2E/DX2 ! ! D44 D(17,10,11,16) 0.0 estimate D2E/DX2 ! ! D45 D(10,11,12,13) 0.0 estimate D2E/DX2 ! ! D46 D(10,11,12,15) 180.0 estimate D2E/DX2 ! ! D47 D(16,11,12,13) 180.0 estimate D2E/DX2 ! ! D48 D(16,11,12,15) 0.0 estimate D2E/DX2 ! ! D49 D(11,12,13,8) 0.0 estimate D2E/DX2 ! ! D50 D(11,12,13,14) -180.0 estimate D2E/DX2 ! ! D51 D(15,12,13,8) -180.0 estimate D2E/DX2 ! ! D52 D(15,12,13,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 121 maximum allowed number of steps= 132. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.338221 3 6 0 1.180171 0.000000 1.969119 4 6 0 2.325485 0.000000 1.267242 5 6 0 2.375137 0.000000 -0.085292 6 6 0 1.158935 0.000000 -0.679151 7 1 0 1.021396 0.000000 -1.769697 8 6 0 3.544522 0.000000 -0.786150 9 6 0 4.177448 -1.134602 -1.165488 10 6 0 5.329573 -1.147850 -1.856002 11 6 0 5.919659 0.000000 -2.209663 12 6 0 5.329573 1.147850 -1.856002 13 6 0 4.177448 1.134602 -1.165488 14 1 0 3.797766 2.140716 -0.937929 15 1 0 5.800254 2.106579 -2.138100 16 1 0 6.866534 0.000000 -2.777163 17 1 0 5.800254 -2.106579 -2.138100 18 1 0 3.797766 -2.140716 -0.937929 19 1 0 3.222390 0.000000 1.902671 20 1 0 1.202352 0.000000 3.073560 21 1 0 -0.946876 0.000000 1.905721 22 1 0 -0.963543 0.000000 -0.540245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338221 0.000000 3 C 2.295699 1.338221 0.000000 4 C 2.648355 2.326568 1.343271 0.000000 5 C 2.376668 2.769055 2.376668 1.353446 0.000000 6 C 1.343271 2.326568 2.648355 2.269204 1.353446 7 H 2.043300 3.271453 3.742186 3.305094 2.160980 8 C 3.630656 4.132383 3.630656 2.387985 1.363327 9 C 4.482941 5.000696 4.482941 3.261176 2.387985 10 C 5.759050 6.318621 5.759050 4.482941 3.630656 11 C 6.318621 6.901438 6.318621 5.000696 4.132383 12 C 5.759050 6.318621 5.759050 4.482941 3.630656 13 C 4.482941 5.000696 4.482941 3.261176 2.387985 14 H 4.459305 4.917982 4.459305 3.407794 2.708048 15 H 6.530857 7.082756 6.530857 5.301702 4.514767 16 H 7.406884 8.005353 7.406884 6.080982 5.236298 17 H 6.530857 7.082756 6.530857 5.301702 4.514767 18 H 4.459305 4.917982 4.459305 3.407793 2.708048 19 H 3.742186 3.271453 2.043300 1.099185 2.160980 20 H 3.300367 2.111173 1.104663 2.127019 3.369536 21 H 2.127991 1.103916 2.127991 3.334067 3.872971 22 H 1.104663 2.111173 3.300367 3.752962 3.369536 6 7 8 9 10 6 C 0.000000 7 H 1.099185 0.000000 8 C 2.387985 2.708048 0.000000 9 C 3.261176 3.407793 1.353446 0.000000 10 C 4.482941 4.459305 2.376668 1.343271 0.000000 11 C 5.000696 4.917982 2.769055 2.326568 1.338221 12 C 4.482941 4.459305 2.376668 2.648355 2.295699 13 C 3.261176 3.407793 1.353446 2.269204 2.648355 14 H 3.407793 3.603156 2.160980 3.305094 3.742186 15 H 5.301702 5.235540 3.369536 3.752962 3.300367 16 H 6.080982 5.931326 3.872971 3.334067 2.127991 17 H 5.301702 5.235540 3.369536 2.127019 1.104663 18 H 3.407793 3.603156 2.160980 1.099185 2.043300 19 H 3.305094 4.281432 2.708048 3.407793 4.459305 20 H 3.752962 4.846636 4.514767 5.301702 6.530857 21 H 3.334067 4.169267 5.236298 6.080982 7.406884 22 H 2.127019 2.334852 4.514767 5.301702 6.530857 11 12 13 14 15 11 C 0.000000 12 C 1.338221 0.000000 13 C 2.326568 1.343271 0.000000 14 H 3.271453 2.043300 1.099185 0.000000 15 H 2.111173 1.104663 2.127019 2.334852 0.000000 16 H 1.103916 2.127991 3.334067 4.169267 2.446023 17 H 2.111173 3.300367 3.752962 4.846636 4.213157 18 H 3.271453 3.742186 3.305094 4.281432 4.846636 19 H 4.917982 4.459305 3.407794 3.603156 5.235540 20 H 7.082756 6.530857 5.301702 5.235540 7.262215 21 H 8.005353 7.406884 6.080982 5.931326 8.143336 22 H 7.082756 6.530857 5.301702 5.235540 7.262215 16 17 18 19 20 16 H 0.000000 17 H 2.446023 0.000000 18 H 4.169267 2.334852 0.000000 19 H 5.931326 5.235540 3.603156 0.000000 20 H 8.143336 7.262215 5.235540 2.334852 0.000000 21 H 9.109269 8.143336 5.931326 4.169267 2.446023 22 H 8.143336 7.262215 5.235540 4.846636 4.213157 21 22 21 H 0.000000 22 H 2.446023 0.000000 Stoichiometry C12H10 Framework group D2D[C2(HCC.CCH),2SGD(C4H4)] Deg. of freedom 11 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.147850 2.762768 2 6 0 0.000000 0.000000 3.450719 3 6 0 0.000000 -1.147850 2.762768 4 6 0 0.000000 -1.134602 1.419562 5 6 0 0.000000 0.000000 0.681664 6 6 0 0.000000 1.134602 1.419562 7 1 0 0.000000 2.140716 0.976909 8 6 0 0.000000 0.000000 -0.681664 9 6 0 -1.134602 0.000000 -1.419562 10 6 0 -1.147850 0.000000 -2.762768 11 6 0 0.000000 0.000000 -3.450719 12 6 0 1.147850 0.000000 -2.762768 13 6 0 1.134602 0.000000 -1.419562 14 1 0 2.140716 0.000000 -0.976909 15 1 0 2.106579 0.000000 -3.311511 16 1 0 0.000000 0.000000 -4.554634 17 1 0 -2.106579 0.000000 -3.311511 18 1 0 -2.140716 0.000000 -0.976909 19 1 0 0.000000 -2.140716 0.976909 20 1 0 0.000000 -2.106579 3.311511 21 1 0 0.000000 0.000000 4.554634 22 1 0 0.000000 2.106579 3.311511 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1312608 0.5430650 0.5430650 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 172 symmetry adapted cartesian basis functions of A1 symmetry. There are 44 symmetry adapted cartesian basis functions of A2 symmetry. There are 96 symmetry adapted cartesian basis functions of B1 symmetry. There are 96 symmetry adapted cartesian basis functions of B2 symmetry. There are 156 symmetry adapted basis functions of A1 symmetry. There are 44 symmetry adapted basis functions of A2 symmetry. There are 92 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 618.9664916382 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+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= 384 RedAO= T EigKep= 2.40D-06 NBF= 156 44 92 92 NBsUse= 383 1.00D-06 EigRej= 7.95D-07 NBFU= 155 44 92 92 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (E) (E) (B2) (A1) (E) (E) (B1) (E) (E) (A2) Virtual (E) (E) (B1) (A2) (A1) (B2) (E) (E) (A1) (B2) (E) (E) (E) (E) (B2) (A1) (E) (E) (B1) (A1) (B2) (A2) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (B1) (A1) (E) (E) (E) (E) (B2) (A1) (E) (E) (E) (E) (A1) (B2) (A2) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (B2) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (B2) (B1) (E) (E) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A2) (B1) (E) (E) (E) (E) (B1) (B2) (A1) (A1) (E) (E) (A2) (E) (E) (B2) (B2) (A2) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (B2) (E) (E) (E) (E) (B1) (A2) (B2) (B1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (A1) (A2) (B2) (E) (E) (A1) (B2) (E) (E) (B2) (E) (E) (B1) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (B1) (A1) (E) (E) (B2) (E) (E) (B2) (A1) (A1) (A2) (E) (E) (B2) (E) (E) (B2) (E) (E) (A1) (B2) (A1) (E) (E) (E) (E) (B2) (A1) (E) (E) (B2) (B1) (E) (E) (A2) (A1) (E) (E) (B2) (B1) (A2) (A1) (B2) (E) (E) (B1) (A1) (A2) (E) (E) (B2) (A1) (E) (E) (E) (E) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (B2) (E) (E) (A1) (B2) (A1) (B1) (E) (E) (E) (E) (B2) (A2) (B1) (E) (E) (A1) (A2) (B1) (A1) (E) (E) (E) (E) (B2) (B2) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (B2) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (E) (E) (E) (E) (B2) (A1) (A1) (B2) (E) (E) (B2) (E) (E) (E) (E) (B1) (A2) (A1) (B2) (E) (E) (B1) (E) (E) (A2) (E) (E) (A1) (A1) (B2) (E) (E) (B2) (A2) (B1) (E) (E) (B2) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (B2) (E) (E) (A1) (E) (E) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. 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(RM062X) = -463.180625803 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0005 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (E) (E) (A1) (B2) (A1) (B2) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (B2) (E) (E) (A1) (B2) (A1) (E) (E) (E) (E) (B2) (A1) (E) (E) (B1) (E) (E) (A2) Virtual (A1) (B1) (B2) (E) (E) (E) (E) (A1) (B2) (A2) (E) (E) (B2) (A1) (E) (E) (B1) (A1) (E) (E) (B2) (A2) (E) (E) (E) (E) (A1) (B2) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (A2) (A1) (A1) (E) (E) (B2) (E) (E) (A1) (E) (E) (A1) (E) (E) (B2) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B2) (B2) (E) (E) (A1) (B2) (E) (E) (B2) (A1) (A1) (B2) (E) (E) (B1) (E) (E) (A1) (B2) (E) (E) (A1) (A2) (E) (E) (B2) (E) (E) (B1) (E) (E) (A1) (B1) (A1) (A2) (E) (E) (B2) (E) (E) (B2) (B2) (E) (E) (A1) (A2) (E) (E) (A1) (A1) (E) (E) (B2) (B2) (B1) (A2) (E) (E) (A1) (B2) (E) (E) (B2) (A1) (E) (E) (B1) (B2) (E) (E) (A1) (A1) (B2) (A2) (E) (E) (A1) (B2) (E) (E) (B2) (E) (E) (B1) (A1) (E) (E) (A2) (A1) (B2) (E) (E) (B1) (B2) (A1) (E) (E) (E) (E) (A1) (B2) (A2) (A1) (E) (E) (B2) (B2) (E) (E) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B2) (A1) (B1) (E) (E) (A2) (B2) (E) (E) (A1) (B1) (A2) (E) (E) (B2) (B2) (A1) (E) (E) (B1) (A1) (A2) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (B2) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (E) (E) (B1) (A2) (B1) (E) (E) (A1) (B1) (A2) (E) (E) (E) (E) (B2) (B2) (E) (E) (A1) (A2) (A1) (B2) (E) (E) (E) (E) (E) (E) (B1) (B2) (A2) (E) (E) (A1) (B1) (A2) (A1) (E) (E) (B2) (E) (E) (A1) (A1) (E) (E) (B2) (B2) (E) (E) (B1) (A2) (E) (E) (E) (E) (A1) (B1) (B2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (B2) (A2) (B2) (B1) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (B2) (E) (E) (A1) (E) (E) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.53704 -10.53615 -10.53195 -10.53195 -10.53185 Alpha occ. eigenvalues -- -10.53183 -10.53016 -10.53016 -10.52962 -10.52962 Alpha occ. eigenvalues -- -10.52860 -10.52860 -1.01006 -0.98215 -0.90603 Alpha occ. eigenvalues -- -0.85446 -0.85446 -0.83185 -0.72936 -0.69200 Alpha occ. eigenvalues -- -0.69200 -0.67053 -0.62464 -0.58211 -0.54618 Alpha occ. eigenvalues -- -0.54618 -0.52867 -0.50459 -0.49647 -0.48346 Alpha occ. eigenvalues -- -0.48346 -0.45481 -0.45481 -0.42691 -0.39773 Alpha occ. eigenvalues -- -0.39703 -0.39703 -0.31921 -0.31220 -0.31220 Alpha occ. eigenvalues -- -0.31151 Alpha virt. eigenvalues -- 0.00825 0.01483 0.01744 0.02157 0.02157 Alpha virt. eigenvalues -- 0.03277 0.03277 0.03481 0.04353 0.04526 Alpha virt. eigenvalues -- 0.04876 0.04876 0.06093 0.06493 0.07892 Alpha virt. eigenvalues -- 0.07892 0.08658 0.10172 0.10795 0.10795 Alpha virt. eigenvalues -- 0.10802 0.11294 0.13066 0.13066 0.14293 Alpha virt. eigenvalues -- 0.14293 0.14368 0.15533 0.15880 0.16147 Alpha virt. eigenvalues -- 0.16147 0.17152 0.17523 0.18690 0.18690 Alpha virt. eigenvalues -- 0.19238 0.19753 0.19859 0.21298 0.21730 Alpha virt. eigenvalues -- 0.21730 0.21837 0.22303 0.22303 0.22358 Alpha virt. eigenvalues -- 0.23666 0.23666 0.23944 0.24940 0.24940 Alpha virt. eigenvalues -- 0.25382 0.26230 0.26773 0.26783 0.26783 Alpha virt. eigenvalues -- 0.28182 0.28263 0.28942 0.28942 0.29728 Alpha virt. eigenvalues -- 0.30209 0.30209 0.30531 0.34275 0.38183 Alpha virt. eigenvalues -- 0.38183 0.38230 0.39695 0.40151 0.40151 Alpha virt. eigenvalues -- 0.45166 0.45509 0.49670 0.51513 0.52242 Alpha virt. eigenvalues -- 0.52242 0.53557 0.55258 0.55258 0.55843 Alpha virt. eigenvalues -- 0.56428 0.56911 0.56911 0.57145 0.57793 Alpha virt. eigenvalues -- 0.57803 0.57803 0.59418 0.60968 0.60968 Alpha virt. eigenvalues -- 0.61000 0.65983 0.65983 0.66489 0.67112 Alpha virt. eigenvalues -- 0.67921 0.68123 0.68439 0.68439 0.68468 Alpha virt. eigenvalues -- 0.69571 0.69571 0.70536 0.72079 0.73126 Alpha virt. eigenvalues -- 0.73126 0.73554 0.76292 0.76899 0.76899 Alpha virt. eigenvalues -- 0.77189 0.79071 0.79526 0.79526 0.79740 Alpha virt. eigenvalues -- 0.81290 0.83803 0.83844 0.84005 0.84005 Alpha virt. eigenvalues -- 0.84525 0.84738 0.86367 0.86367 0.86704 Alpha virt. eigenvalues -- 0.87234 0.88279 0.88279 0.88548 0.90022 Alpha virt. eigenvalues -- 0.91102 0.91102 0.91587 0.94687 0.97520 Alpha virt. eigenvalues -- 0.99060 1.00576 1.00576 1.02840 1.04401 Alpha virt. eigenvalues -- 1.06682 1.06682 1.07049 1.10296 1.10296 Alpha virt. eigenvalues -- 1.14734 1.17106 1.18011 1.18011 1.19231 Alpha virt. eigenvalues -- 1.22597 1.23340 1.27175 1.27175 1.29811 Alpha virt. eigenvalues -- 1.34028 1.34282 1.34680 1.34680 1.38387 Alpha virt. eigenvalues -- 1.38387 1.39668 1.40022 1.41598 1.41923 Alpha virt. eigenvalues -- 1.42381 1.42381 1.44240 1.48458 1.49042 Alpha virt. eigenvalues -- 1.49042 1.50244 1.50244 1.51706 1.53734 Alpha virt. eigenvalues -- 1.57475 1.57475 1.58040 1.63478 1.63478 Alpha virt. eigenvalues -- 1.65368 1.66852 1.70062 1.70263 1.70263 Alpha virt. eigenvalues -- 1.71982 1.73092 1.74079 1.74079 1.78480 Alpha virt. eigenvalues -- 1.83596 1.84385 1.85717 1.85717 1.86479 Alpha virt. eigenvalues -- 1.91574 1.93896 2.01869 2.01869 2.02806 Alpha virt. eigenvalues -- 2.06255 2.06572 2.17615 2.17615 2.25598 Alpha virt. eigenvalues -- 2.26190 2.26190 2.27150 2.38378 2.39981 Alpha virt. eigenvalues -- 2.39981 2.40475 2.55729 2.55729 2.58260 Alpha virt. eigenvalues -- 2.58783 2.68632 2.68632 2.73061 2.74336 Alpha virt. eigenvalues -- 2.74596 2.75496 2.77170 2.77170 2.80280 Alpha virt. eigenvalues -- 2.80441 2.80441 2.82484 2.84305 2.84305 Alpha virt. eigenvalues -- 2.86796 2.92571 2.92730 2.92931 2.92931 Alpha virt. eigenvalues -- 2.96132 2.96741 2.97546 2.99621 2.99621 Alpha virt. eigenvalues -- 3.02353 3.02353 3.05632 3.12399 3.15456 Alpha virt. eigenvalues -- 3.15456 3.15927 3.17558 3.20659 3.21679 Alpha virt. eigenvalues -- 3.22710 3.22710 3.24185 3.24185 3.25931 Alpha virt. eigenvalues -- 3.25931 3.27389 3.27949 3.29591 3.29854 Alpha virt. eigenvalues -- 3.29854 3.30040 3.32669 3.35189 3.35921 Alpha virt. eigenvalues -- 3.39345 3.39345 3.43002 3.44572 3.44572 Alpha virt. eigenvalues -- 3.52836 3.53865 3.54378 3.54378 3.56486 Alpha virt. eigenvalues -- 3.58942 3.61161 3.61161 3.61395 3.62840 Alpha virt. eigenvalues -- 3.64160 3.64160 3.65502 3.65502 3.66051 Alpha virt. eigenvalues -- 3.67330 3.68542 3.72568 3.72568 3.72576 Alpha virt. eigenvalues -- 3.76310 3.76310 3.79049 3.81388 3.81388 Alpha virt. eigenvalues -- 3.82551 3.82708 3.84255 3.85951 3.88992 Alpha virt. eigenvalues -- 3.93331 3.93331 3.94609 3.94919 3.95868 Alpha virt. eigenvalues -- 3.97818 3.97818 4.00087 4.00556 4.03325 Alpha virt. eigenvalues -- 4.03325 4.08328 4.09203 4.13084 4.13084 Alpha virt. eigenvalues -- 4.15559 4.26908 4.28720 4.46986 4.59571 Alpha virt. eigenvalues -- 4.59571 4.67825 4.69188 4.86582 4.90819 Alpha virt. eigenvalues -- 4.91948 4.91948 5.20395 5.47538 5.47538 Alpha virt. eigenvalues -- 23.69663 23.80692 24.21142 24.22394 24.22394 Alpha virt. eigenvalues -- 24.25375 24.26940 24.26940 24.33126 24.34978 Alpha virt. eigenvalues -- 24.39523 24.56022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.723551 0.882281 -0.343565 -0.617965 -0.704709 -0.062192 2 C 0.882281 5.450052 0.882281 -0.388479 -0.577935 -0.388479 3 C -0.343565 0.882281 6.723551 -0.062192 -0.704709 -0.617965 4 C -0.617965 -0.388479 -0.062192 6.939565 0.723946 -0.757205 5 C -0.704709 -0.577935 -0.704709 0.723946 6.560141 0.723946 6 C -0.062192 -0.388479 -0.617965 -0.757205 0.723946 6.939565 7 H -0.062783 0.003226 -0.007849 0.023202 0.039073 0.347873 8 C -0.033791 -0.147575 -0.033791 -0.287940 0.052819 -0.287940 9 C 0.011787 0.020170 0.011787 0.172387 -0.287940 0.172387 10 C 0.053400 0.000381 0.053400 0.011787 -0.033791 0.011787 11 C 0.000381 -0.000727 0.000381 0.020170 -0.147575 0.020170 12 C 0.053400 0.000381 0.053400 0.011787 -0.033791 0.011787 13 C 0.011787 0.020170 0.011787 0.172387 -0.287940 0.172387 14 H -0.001189 0.000256 -0.001189 -0.005072 0.023802 -0.005072 15 H -0.000229 0.000027 -0.000229 -0.000257 0.004585 -0.000257 16 H -0.000073 0.000021 -0.000073 0.000232 0.003271 0.000232 17 H -0.000229 0.000027 -0.000229 -0.000257 0.004585 -0.000257 18 H -0.001189 0.000256 -0.001189 -0.005072 0.023802 -0.005072 19 H -0.007849 0.003226 -0.062783 0.347873 0.039073 0.023202 20 H 0.014091 -0.026652 0.369434 -0.017394 0.016298 -0.013822 21 H -0.031831 0.382193 -0.031831 0.014124 -0.006291 0.014124 22 H 0.369434 -0.026652 0.014091 -0.013822 0.016298 -0.017394 7 8 9 10 11 12 1 C -0.062783 -0.033791 0.011787 0.053400 0.000381 0.053400 2 C 0.003226 -0.147575 0.020170 0.000381 -0.000727 0.000381 3 C -0.007849 -0.033791 0.011787 0.053400 0.000381 0.053400 4 C 0.023202 -0.287940 0.172387 0.011787 0.020170 0.011787 5 C 0.039073 0.052819 -0.287940 -0.033791 -0.147575 -0.033791 6 C 0.347873 -0.287940 0.172387 0.011787 0.020170 0.011787 7 H 0.532821 0.023802 -0.005072 -0.001189 0.000256 -0.001189 8 C 0.023802 6.560141 0.723946 -0.704709 -0.577935 -0.704709 9 C -0.005072 0.723946 6.939565 -0.062192 -0.388479 -0.617965 10 C -0.001189 -0.704709 -0.062192 6.723551 0.882281 -0.343565 11 C 0.000256 -0.577935 -0.388479 0.882281 5.450052 0.882281 12 C -0.001189 -0.704709 -0.617965 -0.343565 0.882281 6.723551 13 C -0.005072 0.723946 -0.757205 -0.617965 -0.388479 -0.062192 14 H 0.000348 0.039073 0.023202 -0.007849 0.003226 -0.062783 15 H 0.000006 0.016298 -0.013822 0.014091 -0.026652 0.369434 16 H -0.000002 -0.006291 0.014124 -0.031831 0.382193 -0.031831 17 H 0.000006 0.016298 -0.017394 0.369434 -0.026652 0.014091 18 H 0.000348 0.039073 0.347873 -0.062783 0.003226 -0.007849 19 H -0.000387 0.023802 -0.005072 -0.001189 0.000256 -0.001189 20 H 0.000079 0.004585 -0.000257 -0.000229 0.000027 -0.000229 21 H -0.000336 0.003271 0.000232 -0.000073 0.000021 -0.000073 22 H -0.008691 0.004585 -0.000257 -0.000229 0.000027 -0.000229 13 14 15 16 17 18 1 C 0.011787 -0.001189 -0.000229 -0.000073 -0.000229 -0.001189 2 C 0.020170 0.000256 0.000027 0.000021 0.000027 0.000256 3 C 0.011787 -0.001189 -0.000229 -0.000073 -0.000229 -0.001189 4 C 0.172387 -0.005072 -0.000257 0.000232 -0.000257 -0.005072 5 C -0.287940 0.023802 0.004585 0.003271 0.004585 0.023802 6 C 0.172387 -0.005072 -0.000257 0.000232 -0.000257 -0.005072 7 H -0.005072 0.000348 0.000006 -0.000002 0.000006 0.000348 8 C 0.723946 0.039073 0.016298 -0.006291 0.016298 0.039073 9 C -0.757205 0.023202 -0.013822 0.014124 -0.017394 0.347873 10 C -0.617965 -0.007849 0.014091 -0.031831 0.369434 -0.062783 11 C -0.388479 0.003226 -0.026652 0.382193 -0.026652 0.003226 12 C -0.062192 -0.062783 0.369434 -0.031831 0.014091 -0.007849 13 C 6.939565 0.347873 -0.017394 0.014124 -0.013822 0.023202 14 H 0.347873 0.532821 -0.008691 -0.000336 0.000079 -0.000387 15 H -0.017394 -0.008691 0.549335 -0.006468 -0.000363 0.000079 16 H 0.014124 -0.000336 -0.006468 0.549521 -0.006468 -0.000336 17 H -0.013822 0.000079 -0.000363 -0.006468 0.549335 -0.008691 18 H 0.023202 -0.000387 0.000079 -0.000336 -0.008691 0.532821 19 H -0.005072 0.000348 0.000006 -0.000002 0.000006 0.000348 20 H -0.000257 0.000006 0.000000 0.000000 0.000000 0.000006 21 H 0.000232 -0.000002 0.000000 0.000000 0.000000 -0.000002 22 H -0.000257 0.000006 0.000000 0.000000 0.000000 0.000006 19 20 21 22 1 C -0.007849 0.014091 -0.031831 0.369434 2 C 0.003226 -0.026652 0.382193 -0.026652 3 C -0.062783 0.369434 -0.031831 0.014091 4 C 0.347873 -0.017394 0.014124 -0.013822 5 C 0.039073 0.016298 -0.006291 0.016298 6 C 0.023202 -0.013822 0.014124 -0.017394 7 H -0.000387 0.000079 -0.000336 -0.008691 8 C 0.023802 0.004585 0.003271 0.004585 9 C -0.005072 -0.000257 0.000232 -0.000257 10 C -0.001189 -0.000229 -0.000073 -0.000229 11 C 0.000256 0.000027 0.000021 0.000027 12 C -0.001189 -0.000229 -0.000073 -0.000229 13 C -0.005072 -0.000257 0.000232 -0.000257 14 H 0.000348 0.000006 -0.000002 0.000006 15 H 0.000006 0.000000 0.000000 0.000000 16 H -0.000002 0.000000 0.000000 0.000000 17 H 0.000006 0.000000 0.000000 0.000000 18 H 0.000348 0.000006 -0.000002 0.000006 19 H 0.532821 -0.008691 -0.000336 0.000079 20 H -0.008691 0.549335 -0.006468 -0.000363 21 H -0.000336 -0.006468 0.549521 -0.006468 22 H 0.000079 -0.000363 -0.006468 0.549335 Mulliken charges: 1 1 C -0.252517 2 C -0.088448 3 C -0.252517 4 C -0.281807 5 C 0.553043 6 C -0.281807 7 H 0.121529 8 C 0.553043 9 C -0.281807 10 C -0.252517 11 C -0.088448 12 C -0.252517 13 C -0.281807 14 H 0.121529 15 H 0.120502 16 H 0.119992 17 H 0.120502 18 H 0.121529 19 H 0.121529 20 H 0.120502 21 H 0.119992 22 H 0.120502 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.132015 2 C 0.031544 3 C -0.132015 4 C -0.160279 5 C 0.553043 6 C -0.160279 8 C 0.553043 9 C -0.160279 10 C -0.132015 11 C 0.031544 12 C -0.132015 13 C -0.160279 Electronic spatial extent (au): = 2177.0770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.3996 YY= -69.3996 ZZ= -62.2411 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3862 YY= -2.3862 ZZ= 4.7724 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -16.8327 XZZ= 0.0000 YZZ= 0.0000 YYZ= 16.8327 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -298.0674 YYYY= -298.0674 ZZZZ= -2196.6838 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -120.1929 XXZZ= -459.9411 YYZZ= -459.9411 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.189664916382D+02 E-N=-2.313417753061D+03 KE= 4.629317165472D+02 Symmetry A1 KE= 2.928478016338D+02 Symmetry A2 KE= 4.460219104958D+00 Symmetry B1 KE= 8.281184790419D+01 Symmetry B2 KE= 8.281184790419D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.054818314 0.000000000 -0.026870168 2 6 -0.056755135 0.000000000 0.034015586 3 6 -0.002147176 0.000000000 0.061011828 4 6 0.055160997 0.000000000 0.043662743 5 6 -0.058920149 0.000000000 0.035313164 6 6 -0.012500559 0.000000000 -0.069230822 7 1 0.012971048 0.000000000 0.005993455 8 6 0.058920149 0.000000000 -0.035313164 9 6 -0.021330219 -0.065808516 0.012784040 10 6 0.028482745 -0.051228640 -0.017070830 11 6 0.056755135 0.000000000 -0.034015586 12 6 0.028482745 0.051228640 -0.017070830 13 6 -0.021330219 0.065808516 0.012784040 14 1 -0.006900296 -0.011808987 0.004135619 15 1 -0.007614740 -0.010100150 0.004563813 16 1 -0.010881116 0.000000000 0.006521481 17 1 -0.007614740 0.010100150 0.004563813 18 1 -0.006900296 0.011808987 0.004135619 19 1 0.000829543 0.000000000 -0.014264693 20 1 0.002422464 0.000000000 -0.013227145 21 1 0.010881116 0.000000000 -0.006521481 22 1 0.012807015 0.000000000 0.004099518 ------------------------------------------------------------------- Cartesian Forces: Max 0.069230822 RMS 0.028804554 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.105007174 RMS 0.020607604 Search for a saddle point. Step number 1 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02574 0.02667 0.02667 0.02729 0.02729 Eigenvalues --- 0.02760 0.02760 0.02771 0.02771 0.02825 Eigenvalues --- 0.02825 0.02867 0.02867 0.02874 0.02874 Eigenvalues --- 0.02889 0.02889 0.02906 0.02906 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.23445 0.23445 Eigenvalues --- 0.25000 0.25000 0.33172 0.33172 0.33172 Eigenvalues --- 0.33172 0.33253 0.33253 0.33772 0.33772 Eigenvalues --- 0.33772 0.33772 0.49219 0.49219 0.49814 Eigenvalues --- 0.49814 0.52281 0.54860 0.54860 0.56281 Eigenvalues --- 0.56281 0.56479 0.56479 0.57409 0.57409 Eigenvectors required to have negative eigenvalues: D25 D26 D27 D28 D18 1 -0.50000 -0.50000 -0.50000 -0.50000 0.00000 D23 D24 D20 D50 D35 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=2.573864753D-02 Lambda=-8.06778246D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.04756589 RMS(Int)= 0.00049990 Iteration 2 RMS(Cart)= 0.00054702 RMS(Int)= 0.00000939 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000939 ClnCor: largest displacement from symmetrization is 6.09D-07 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52887 0.05728 0.00000 0.06817 0.06816 2.59703 R2 2.53841 0.05097 0.00000 0.06120 0.06120 2.59962 R3 2.08751 -0.01318 0.00000 -0.02476 -0.02476 2.06275 R4 2.52887 0.05728 0.00000 0.06817 0.06816 2.59703 R5 2.08610 -0.01269 0.00000 -0.02380 -0.02380 2.06230 R6 2.53841 0.05097 0.00000 0.06120 0.06120 2.59962 R7 2.08751 -0.01318 0.00000 -0.02476 -0.02476 2.06275 R8 2.55764 0.04710 0.00000 0.05795 0.05797 2.61561 R9 2.07716 -0.00757 0.00000 -0.01402 -0.01402 2.06314 R10 2.55764 0.04710 0.00000 0.05795 0.05797 2.61561 R11 2.57632 0.10501 0.00000 0.13487 0.13487 2.71118 R12 2.07716 -0.00757 0.00000 -0.01402 -0.01402 2.06314 R13 2.55764 0.04710 0.00000 0.05795 0.05797 2.61561 R14 2.55764 0.04710 0.00000 0.05795 0.05797 2.61561 R15 2.53841 0.05097 0.00000 0.06120 0.06120 2.59962 R16 2.07716 -0.00757 0.00000 -0.01402 -0.01402 2.06314 R17 2.52887 0.05728 0.00000 0.06817 0.06816 2.59703 R18 2.08751 -0.01318 0.00000 -0.02476 -0.02476 2.06275 R19 2.52887 0.05728 0.00000 0.06817 0.06816 2.59703 R20 2.08610 -0.01269 0.00000 -0.02380 -0.02380 2.06230 R21 2.53841 0.05097 0.00000 0.06120 0.06120 2.59962 R22 2.08751 -0.01318 0.00000 -0.02476 -0.02476 2.06275 R23 2.07716 -0.00757 0.00000 -0.01402 -0.01402 2.06314 A1 2.10087 -0.00108 0.00000 -0.00097 -0.00098 2.09989 A2 2.08181 0.00335 0.00000 0.00952 0.00953 2.09133 A3 2.10051 -0.00227 0.00000 -0.00855 -0.00854 2.09197 A4 2.06173 0.00237 0.00000 0.00918 0.00915 2.07087 A5 2.11073 -0.00119 0.00000 -0.00459 -0.00457 2.10616 A6 2.11073 -0.00119 0.00000 -0.00459 -0.00457 2.10616 A7 2.10087 -0.00108 0.00000 -0.00097 -0.00098 2.09989 A8 2.08181 0.00335 0.00000 0.00952 0.00953 2.09133 A9 2.10051 -0.00227 0.00000 -0.00855 -0.00854 2.09197 A10 2.15729 -0.00797 0.00000 -0.02115 -0.02114 2.13615 A11 1.97541 0.01657 0.00000 0.05111 0.05110 2.02652 A12 2.15049 -0.00860 0.00000 -0.02996 -0.02997 2.12052 A13 1.98834 0.01572 0.00000 0.03506 0.03509 2.02343 A14 2.14742 -0.00786 0.00000 -0.01753 -0.01755 2.12988 A15 2.14742 -0.00786 0.00000 -0.01753 -0.01755 2.12988 A16 2.15729 -0.00797 0.00000 -0.02115 -0.02114 2.13615 A17 1.97541 0.01657 0.00000 0.05111 0.05110 2.02652 A18 2.15049 -0.00860 0.00000 -0.02996 -0.02997 2.12052 A19 2.14742 -0.00786 0.00000 -0.01753 -0.01755 2.12988 A20 2.14742 -0.00786 0.00000 -0.01753 -0.01755 2.12988 A21 1.98834 0.01572 0.00000 0.03506 0.03509 2.02343 A22 2.15729 -0.00797 0.00000 -0.02115 -0.02114 2.13615 A23 2.15049 -0.00860 0.00000 -0.02996 -0.02997 2.12052 A24 1.97541 0.01657 0.00000 0.05111 0.05110 2.02652 A25 2.10087 -0.00108 0.00000 -0.00097 -0.00098 2.09989 A26 2.10051 -0.00227 0.00000 -0.00855 -0.00854 2.09197 A27 2.08181 0.00335 0.00000 0.00952 0.00953 2.09133 A28 2.06173 0.00237 0.00000 0.00918 0.00915 2.07087 A29 2.11073 -0.00119 0.00000 -0.00459 -0.00457 2.10616 A30 2.11073 -0.00119 0.00000 -0.00459 -0.00457 2.10616 A31 2.10087 -0.00108 0.00000 -0.00097 -0.00098 2.09989 A32 2.08181 0.00335 0.00000 0.00952 0.00953 2.09133 A33 2.10051 -0.00227 0.00000 -0.00855 -0.00854 2.09197 A34 2.15729 -0.00797 0.00000 -0.02115 -0.02114 2.13615 A35 2.15049 -0.00860 0.00000 -0.02996 -0.02997 2.12052 A36 1.97541 0.01657 0.00000 0.05111 0.05110 2.02652 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D26 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D27 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D28 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.105007 0.000450 NO RMS Force 0.020608 0.000300 NO Maximum Displacement 0.137502 0.001800 NO RMS Displacement 0.047179 0.001200 NO Predicted change in Energy=-4.192910D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072763 0.000000 0.003788 2 6 0 -0.066477 0.000000 1.378063 3 6 0 1.142526 0.000000 2.031503 4 6 0 2.318030 0.000000 1.316920 5 6 0 2.344529 0.000000 -0.066947 6 6 0 1.111610 0.000000 -0.695996 7 1 0 1.026600 0.000000 -1.784445 8 6 0 3.575130 0.000000 -0.804495 9 6 0 4.204839 -1.173379 -1.181904 10 6 0 5.384777 -1.182006 -1.889088 11 6 0 5.986136 0.000000 -2.249506 12 6 0 5.384777 1.182006 -1.889088 13 6 0 4.204839 1.173379 -1.181904 14 1 0 3.787433 2.150691 -0.931737 15 1 0 5.845845 2.132035 -2.165424 16 1 0 6.922211 0.000000 -2.810532 17 1 0 5.845845 -2.132035 -2.165424 18 1 0 3.787433 -2.150691 -0.931737 19 1 0 3.237851 0.000000 1.905035 20 1 0 1.169848 0.000000 3.122719 21 1 0 -1.002552 0.000000 1.939090 22 1 0 -1.022221 0.000000 -0.534756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374290 0.000000 3 C 2.364012 1.374290 0.000000 4 C 2.727673 2.385291 1.375659 0.000000 5 C 2.418326 2.810873 2.418326 1.384121 0.000000 6 C 1.375659 2.385291 2.727673 2.346759 1.384121 7 H 2.099137 3.346084 3.817708 3.359502 2.164887 8 C 3.736368 4.245570 3.736368 2.465908 1.434697 9 C 4.591357 5.116092 4.591357 3.343799 2.465908 10 C 5.896173 6.464332 5.896173 4.591357 3.736368 11 C 6.464332 7.056443 6.464332 5.116092 4.245570 12 C 5.896173 6.464332 5.896173 4.591357 3.736368 13 C 4.591357 5.116092 4.591357 3.343799 2.465908 14 H 4.516835 4.981293 4.516835 3.441087 2.730441 15 H 6.654395 7.215083 6.654395 5.396088 4.605257 16 H 7.539897 8.147766 7.539897 6.183392 5.336893 17 H 6.654395 7.215083 6.654395 5.396088 4.605257 18 H 4.516835 4.981293 4.516835 3.441087 2.730441 19 H 3.817708 3.346084 2.099137 1.091764 2.164887 20 H 3.357352 2.138299 1.091559 2.139914 3.399095 21 H 2.147068 1.091323 2.147068 3.378366 3.902196 22 H 1.091559 2.138299 3.357352 3.819159 3.399095 6 7 8 9 10 6 C 0.000000 7 H 1.091764 0.000000 8 C 2.465908 2.730441 0.000000 9 C 3.343799 3.441087 1.384121 0.000000 10 C 4.591357 4.516835 2.418326 1.375659 0.000000 11 C 5.116092 4.981293 2.810873 2.385291 1.374290 12 C 4.591357 4.516835 2.418326 2.727673 2.364012 13 C 3.343799 3.441087 1.384121 2.346759 2.727673 14 H 3.441087 3.602053 2.164887 3.359502 3.817708 15 H 5.396088 5.283544 3.399095 3.819159 3.357352 16 H 6.183392 5.984236 3.902196 3.378366 2.147068 17 H 5.396088 5.283544 3.399095 2.139914 1.091559 18 H 3.441087 3.602053 2.164887 1.091764 2.099137 19 H 3.359502 4.301382 2.730441 3.441087 4.516835 20 H 3.819159 4.909255 4.605257 5.396088 6.654395 21 H 3.378366 4.240539 5.336893 6.183392 7.539897 22 H 2.139914 2.399873 4.605257 5.396088 6.654395 11 12 13 14 15 11 C 0.000000 12 C 1.374290 0.000000 13 C 2.385291 1.375659 0.000000 14 H 3.346084 2.099137 1.091764 0.000000 15 H 2.138299 1.091559 2.139914 2.399873 0.000000 16 H 1.091323 2.147068 3.378366 4.240539 2.473924 17 H 2.138299 3.357352 3.819159 4.909255 4.264070 18 H 3.346084 3.817708 3.359502 4.301382 4.909255 19 H 4.981293 4.516835 3.441087 3.602053 5.283544 20 H 7.215083 6.654395 5.396088 5.283544 7.373939 21 H 8.147766 7.539897 6.183392 5.984236 8.263966 22 H 7.215083 6.654395 5.396088 5.283544 7.373939 16 17 18 19 20 16 H 0.000000 17 H 2.473924 0.000000 18 H 4.240539 2.399873 0.000000 19 H 5.984236 5.283544 3.602053 0.000000 20 H 8.263966 7.373939 5.283544 2.399873 0.000000 21 H 9.239089 8.263966 5.984236 4.240539 2.473924 22 H 8.263966 7.373939 5.283544 4.909255 4.264070 21 22 21 H 0.000000 22 H 2.473924 0.000000 Stoichiometry C12H10 Framework group D2D[C2(HCC.CCH),2SGD(C4H4)] Deg. of freedom 11 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.182006 2.827127 2 6 0 0.000000 0.000000 3.528221 3 6 0 0.000000 -1.182006 2.827127 4 6 0 0.000000 -1.173379 1.451495 5 6 0 0.000000 0.000000 0.717348 6 6 0 0.000000 1.173379 1.451495 7 1 0 0.000000 2.150691 0.964863 8 6 0 0.000000 0.000000 -0.717348 9 6 0 -1.173379 0.000000 -1.451495 10 6 0 -1.182006 0.000000 -2.827127 11 6 0 0.000000 0.000000 -3.528221 12 6 0 1.182006 0.000000 -2.827127 13 6 0 1.173379 0.000000 -1.451495 14 1 0 2.150691 0.000000 -0.964863 15 1 0 2.132035 0.000000 -3.364663 16 1 0 0.000000 0.000000 -4.619544 17 1 0 -2.132035 0.000000 -3.364663 18 1 0 -2.150691 0.000000 -0.964863 19 1 0 0.000000 -2.150691 0.964863 20 1 0 0.000000 -2.132035 3.364663 21 1 0 0.000000 0.000000 4.619544 22 1 0 0.000000 2.132035 3.364663 --------------------------------------------------------------------- Rotational constants (GHZ): 2.9707001 0.5192152 0.5192152 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 172 symmetry adapted cartesian basis functions of A1 symmetry. There are 44 symmetry adapted cartesian basis functions of A2 symmetry. There are 96 symmetry adapted cartesian basis functions of B1 symmetry. There are 96 symmetry adapted cartesian basis functions of B2 symmetry. There are 156 symmetry adapted basis functions of A1 symmetry. There are 44 symmetry adapted basis functions of A2 symmetry. There are 92 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 605.4201855317 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+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= 384 RedAO= T EigKep= 1.14D-06 NBF= 156 44 92 92 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 156 44 92 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/124560/Gau-2334.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (E) (E) (A1) (B2) (A1) (B2) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (B2) (E) (E) (A1) (B2) (A1) (E) (E) (E) (E) (B2) (A1) (E) (E) (B1) (E) (E) (A2) Virtual (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (B1) (A2) (A2) (B1) (A2) (B1) (A2) (B1) (B1) (A2) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (B1) (A2) (A2) (B1) (A2) (B1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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(RM062X) = -463.220973777 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0032 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.015927087 0.000000000 -0.005209613 2 6 -0.015050451 0.000000000 0.009020328 3 6 -0.002914421 0.000000000 0.016502070 4 6 0.019724316 0.000000000 0.016438974 5 6 -0.029119868 0.000000000 0.017452683 6 6 -0.005198512 0.000000000 -0.025144859 7 1 0.006992765 0.000000000 0.003743205 8 6 0.029119868 0.000000000 -0.017452683 9 6 -0.007262902 -0.024240269 0.004352943 10 6 0.009420754 -0.012656290 -0.005646229 11 6 0.015050451 0.000000000 -0.009020328 12 6 0.009420754 0.012656290 -0.005646229 13 6 -0.007262902 0.024240269 0.004352943 14 1 -0.003494179 -0.006805541 0.002094199 15 1 -0.003194611 -0.004331572 0.001914656 16 1 -0.004762668 0.000000000 0.002854454 17 1 -0.003194611 0.004331572 0.001914656 18 1 -0.003494179 0.006805541 0.002094199 19 1 -0.000004407 0.000000000 -0.007931603 20 1 0.000967840 0.000000000 -0.005630031 21 1 0.004762668 0.000000000 -0.002854454 22 1 0.005421381 0.000000000 0.001800719 ------------------------------------------------------------------- Cartesian Forces: Max 0.029119868 RMS 0.010390214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035378642 RMS 0.006277276 Search for a saddle point. Step number 2 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.02574 0.02666 0.02666 0.02728 0.02728 Eigenvalues --- 0.02758 0.02758 0.02769 0.02769 0.02824 Eigenvalues --- 0.02824 0.02867 0.02867 0.02873 0.02873 Eigenvalues --- 0.02889 0.02889 0.02906 0.02906 0.15135 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16020 0.22000 Eigenvalues --- 0.22000 0.22000 0.22001 0.22668 0.23445 Eigenvalues --- 0.25000 0.25000 0.32934 0.33172 0.33172 Eigenvalues --- 0.33172 0.33230 0.33253 0.33711 0.33772 Eigenvalues --- 0.33772 0.33772 0.49208 0.49208 0.49813 Eigenvalues --- 0.49905 0.51799 0.54860 0.54860 0.56281 Eigenvalues --- 0.56405 0.56479 0.57409 0.57409 0.62272 Eigenvectors required to have negative eigenvalues: D25 D26 D27 D28 D18 1 -0.50000 -0.50000 -0.50000 -0.50000 0.00000 D23 D24 D20 D50 D35 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=2.573864753D-02 Lambda=-1.12468234D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02216897 RMS(Int)= 0.00058528 Iteration 2 RMS(Cart)= 0.00060961 RMS(Int)= 0.00003083 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00003083 ClnCor: largest displacement from symmetrization is 2.31D-06 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59703 0.01505 0.00000 0.02455 0.02450 2.62153 R2 2.59962 0.01322 0.00000 0.02160 0.02160 2.62122 R3 2.06275 -0.00560 0.00000 -0.01810 -0.01810 2.04464 R4 2.59703 0.01505 0.00000 0.02455 0.02450 2.62153 R5 2.06230 -0.00555 0.00000 -0.01806 -0.01806 2.04424 R6 2.59962 0.01322 0.00000 0.02160 0.02160 2.62122 R7 2.06275 -0.00560 0.00000 -0.01810 -0.01810 2.04464 R8 2.61561 0.01040 0.00000 0.01560 0.01564 2.63125 R9 2.06314 -0.00428 0.00000 -0.01471 -0.01471 2.04843 R10 2.61561 0.01040 0.00000 0.01560 0.01564 2.63125 R11 2.71118 0.03538 0.00000 0.07007 0.07007 2.78126 R12 2.06314 -0.00428 0.00000 -0.01471 -0.01471 2.04843 R13 2.61561 0.01040 0.00000 0.01560 0.01564 2.63125 R14 2.61561 0.01040 0.00000 0.01560 0.01564 2.63125 R15 2.59962 0.01322 0.00000 0.02160 0.02160 2.62122 R16 2.06314 -0.00428 0.00000 -0.01471 -0.01471 2.04843 R17 2.59703 0.01505 0.00000 0.02455 0.02450 2.62153 R18 2.06275 -0.00560 0.00000 -0.01810 -0.01810 2.04464 R19 2.59703 0.01505 0.00000 0.02455 0.02450 2.62153 R20 2.06230 -0.00555 0.00000 -0.01806 -0.01806 2.04424 R21 2.59962 0.01322 0.00000 0.02160 0.02160 2.62122 R22 2.06275 -0.00560 0.00000 -0.01810 -0.01810 2.04464 R23 2.06314 -0.00428 0.00000 -0.01471 -0.01471 2.04843 A1 2.09989 -0.00059 0.00000 -0.00155 -0.00160 2.09829 A2 2.09133 0.00144 0.00000 0.00748 0.00751 2.09884 A3 2.09197 -0.00085 0.00000 -0.00594 -0.00591 2.08606 A4 2.07087 0.00203 0.00000 0.01312 0.01302 2.08389 A5 2.10616 -0.00101 0.00000 -0.00656 -0.00651 2.09965 A6 2.10616 -0.00101 0.00000 -0.00656 -0.00651 2.09965 A7 2.09989 -0.00059 0.00000 -0.00155 -0.00160 2.09829 A8 2.09133 0.00144 0.00000 0.00748 0.00751 2.09884 A9 2.09197 -0.00085 0.00000 -0.00594 -0.00591 2.08606 A10 2.13615 -0.00511 0.00000 -0.02626 -0.02621 2.10994 A11 2.02652 0.00944 0.00000 0.05841 0.05839 2.08490 A12 2.12052 -0.00434 0.00000 -0.03216 -0.03218 2.08834 A13 2.02343 0.00936 0.00000 0.04249 0.04259 2.06602 A14 2.12988 -0.00468 0.00000 -0.02125 -0.02129 2.10858 A15 2.12988 -0.00468 0.00000 -0.02125 -0.02129 2.10858 A16 2.13615 -0.00511 0.00000 -0.02626 -0.02621 2.10994 A17 2.02652 0.00944 0.00000 0.05841 0.05839 2.08490 A18 2.12052 -0.00434 0.00000 -0.03216 -0.03218 2.08834 A19 2.12988 -0.00468 0.00000 -0.02125 -0.02129 2.10858 A20 2.12988 -0.00468 0.00000 -0.02125 -0.02129 2.10858 A21 2.02343 0.00936 0.00000 0.04249 0.04259 2.06602 A22 2.13615 -0.00511 0.00000 -0.02626 -0.02621 2.10994 A23 2.12052 -0.00434 0.00000 -0.03216 -0.03218 2.08834 A24 2.02652 0.00944 0.00000 0.05841 0.05839 2.08490 A25 2.09989 -0.00059 0.00000 -0.00155 -0.00160 2.09829 A26 2.09197 -0.00085 0.00000 -0.00594 -0.00591 2.08606 A27 2.09133 0.00144 0.00000 0.00748 0.00751 2.09884 A28 2.07087 0.00203 0.00000 0.01312 0.01302 2.08389 A29 2.10616 -0.00101 0.00000 -0.00656 -0.00651 2.09965 A30 2.10616 -0.00101 0.00000 -0.00656 -0.00651 2.09965 A31 2.09989 -0.00059 0.00000 -0.00155 -0.00160 2.09829 A32 2.09133 0.00144 0.00000 0.00748 0.00751 2.09884 A33 2.09197 -0.00085 0.00000 -0.00594 -0.00591 2.08606 A34 2.13615 -0.00511 0.00000 -0.02626 -0.02621 2.10994 A35 2.12052 -0.00434 0.00000 -0.03216 -0.03218 2.08834 A36 2.02652 0.00944 0.00000 0.05841 0.05839 2.08490 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D26 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D27 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D28 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.035379 0.000450 NO RMS Force 0.006277 0.000300 NO Maximum Displacement 0.092537 0.001800 NO RMS Displacement 0.022010 0.001200 NO Predicted change in Energy=-5.847453D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088643 0.000000 -0.005036 2 6 0 -0.073268 0.000000 1.382134 3 6 0 1.142822 0.000000 2.049667 4 6 0 2.331617 0.000000 1.334980 5 6 0 2.328626 0.000000 -0.057416 6 6 0 1.102089 0.000000 -0.716493 7 1 0 1.075568 0.000000 -1.800151 8 6 0 3.591033 0.000000 -0.814026 9 6 0 4.202806 -1.195856 -1.180686 10 6 0 5.392569 -1.197738 -1.893758 11 6 0 5.992927 0.000000 -2.253576 12 6 0 5.392569 1.197738 -1.893758 13 6 0 4.202806 1.195856 -1.180686 14 1 0 3.744481 2.138989 -0.905994 15 1 0 5.848785 2.139961 -2.167186 16 1 0 6.920802 0.000000 -2.809688 17 1 0 5.848785 -2.139961 -2.167186 18 1 0 3.744481 -2.138989 -0.905994 19 1 0 3.274787 0.000000 1.869254 20 1 0 1.170983 0.000000 3.131280 21 1 0 -1.001143 0.000000 1.938246 22 1 0 -1.029235 0.000000 -0.539793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387255 0.000000 3 C 2.395476 1.387255 0.000000 4 C 2.766460 2.405348 1.387088 0.000000 5 C 2.417836 2.800250 2.417836 1.392400 0.000000 6 C 1.387088 2.405348 2.766460 2.391711 1.392400 7 H 2.139585 3.383306 3.850405 3.377381 2.146457 8 C 3.767556 4.272027 3.767556 2.490854 1.471777 9 C 4.607467 5.126688 4.607467 3.355591 2.490854 10 C 5.919927 6.483936 5.919927 4.607467 3.767556 11 C 6.483936 7.072278 6.483936 5.126688 4.272027 12 C 5.919927 6.483936 5.919927 4.607467 3.767556 13 C 4.607467 5.126688 4.607467 3.355591 2.490854 14 H 4.481053 4.938220 4.481053 3.404912 2.701852 15 H 6.671385 7.228265 6.671385 5.405097 4.628399 16 H 7.549728 8.154041 7.549728 6.183760 5.353791 17 H 6.671385 7.228265 6.671385 5.405097 4.628399 18 H 4.481053 4.938220 4.481053 3.404912 2.701852 19 H 3.850405 3.383306 2.139585 1.083982 2.146457 20 H 3.379812 2.146549 1.081979 2.138636 3.392333 21 H 2.146858 1.081764 2.146858 3.386919 3.882014 22 H 1.081979 2.146549 3.379812 3.848390 3.392333 6 7 8 9 10 6 C 0.000000 7 H 1.083982 0.000000 8 C 2.490854 2.701852 0.000000 9 C 3.355591 3.404912 1.392400 0.000000 10 C 4.607467 4.481053 2.417836 1.387088 0.000000 11 C 5.126688 4.938220 2.800250 2.405348 1.387255 12 C 4.607467 4.481053 2.417836 2.766460 2.395476 13 C 3.355591 3.404912 1.392400 2.391711 2.766460 14 H 3.404912 3.535235 2.146457 3.377381 3.850405 15 H 5.405097 5.243829 3.392333 3.848390 3.379812 16 H 6.183760 5.931772 3.882014 3.386919 2.146858 17 H 5.405097 5.243829 3.392333 2.138636 1.081979 18 H 3.404912 3.535235 2.146457 1.083982 2.139585 19 H 3.377381 4.277978 2.701852 3.404912 4.481053 20 H 3.848390 4.932354 4.628399 5.405097 6.671385 21 H 3.386919 4.276487 5.353791 6.183760 7.549728 22 H 2.138636 2.453304 4.628399 5.405097 6.671385 11 12 13 14 15 11 C 0.000000 12 C 1.387255 0.000000 13 C 2.405348 1.387088 0.000000 14 H 3.383306 2.139585 1.083982 0.000000 15 H 2.146549 1.081979 2.138636 2.453304 0.000000 16 H 1.081764 2.146858 3.386919 4.276487 2.478197 17 H 2.146549 3.379812 3.848390 4.932354 4.279922 18 H 3.383306 3.850405 3.377381 4.277978 4.932354 19 H 4.938220 4.481053 3.404912 3.535235 5.243829 20 H 7.228265 6.671385 5.405097 5.243829 7.384782 21 H 8.154041 7.549728 6.183760 5.931772 8.267740 22 H 7.228265 6.671385 5.405097 5.243829 7.384782 16 17 18 19 20 16 H 0.000000 17 H 2.478197 0.000000 18 H 4.276487 2.453304 0.000000 19 H 5.931772 5.243829 3.535235 0.000000 20 H 8.267740 7.384782 5.243829 2.453304 0.000000 21 H 9.235805 8.267740 5.931772 4.276487 2.478197 22 H 8.267740 7.384782 5.243829 4.932354 4.279922 21 22 21 H 0.000000 22 H 2.478197 0.000000 Stoichiometry C12H10 Framework group D2D[C2(HCC.CCH),2SGD(C4H4)] Deg. of freedom 11 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.197738 2.836211 2 6 0 0.000000 0.000000 3.536139 3 6 0 0.000000 -1.197738 2.836211 4 6 0 0.000000 -1.195856 1.449125 5 6 0 0.000000 0.000000 0.735889 6 6 0 0.000000 1.195856 1.449125 7 1 0 0.000000 2.138989 0.914787 8 6 0 0.000000 0.000000 -0.735889 9 6 0 -1.195856 0.000000 -1.449125 10 6 0 -1.197738 0.000000 -2.836211 11 6 0 0.000000 0.000000 -3.536139 12 6 0 1.197738 0.000000 -2.836211 13 6 0 1.195856 0.000000 -1.449125 14 1 0 2.138989 0.000000 -0.914787 15 1 0 2.139961 0.000000 -3.368091 16 1 0 0.000000 0.000000 -4.617902 17 1 0 -2.139961 0.000000 -3.368091 18 1 0 -2.138989 0.000000 -0.914787 19 1 0 0.000000 -2.138989 0.914787 20 1 0 0.000000 -2.139961 3.368091 21 1 0 0.000000 0.000000 4.617902 22 1 0 0.000000 2.139961 3.368091 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8976749 0.5160578 0.5160578 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 172 symmetry adapted cartesian basis functions of A1 symmetry. There are 44 symmetry adapted cartesian basis functions of A2 symmetry. There are 96 symmetry adapted cartesian basis functions of B1 symmetry. There are 96 symmetry adapted cartesian basis functions of B2 symmetry. There are 156 symmetry adapted basis functions of A1 symmetry. There are 44 symmetry adapted basis functions of A2 symmetry. There are 92 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.9803126563 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+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= 384 RedAO= T EigKep= 1.26D-06 NBF= 156 44 92 92 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 156 44 92 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/124560/Gau-2334.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (E) (E) (A1) (B2) (A1) (B2) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (E) (E) (B2) (E) (E) (A1) (B1) (E) (E) (A2) Virtual (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (B1) (A2) (A2) (B1) (A2) (B1) (A2) (B1) (B1) (A2) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (B1) (A2) (A2) (B1) (B1) (A2) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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(RM062X) = -463.227472115 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000705246 0.000000000 0.000234017 2 6 0.000090890 0.000000000 -0.000054474 3 6 -0.000538864 0.000000000 0.000511627 4 6 0.002063194 0.000000000 0.002047969 5 6 -0.009755345 0.000000000 0.005846762 6 6 -0.000833411 0.000000000 -0.002785026 7 1 0.001277375 0.000000000 -0.000036579 8 6 0.009755345 0.000000000 -0.005846762 9 6 -0.000614892 -0.002817275 0.000368529 10 6 0.000622055 -0.000161826 -0.000372822 11 6 -0.000090890 0.000000000 0.000054474 12 6 0.000622055 0.000161826 -0.000372822 13 6 -0.000614892 0.002817275 0.000368529 14 1 -0.000955923 -0.000625296 0.000572923 15 1 0.000546511 0.000428529 -0.000327546 16 1 0.000514650 0.000000000 -0.000308450 17 1 0.000546511 -0.000428529 -0.000327546 18 1 -0.000955923 0.000625296 0.000572923 19 1 0.000634472 0.000000000 -0.001109266 20 1 -0.000326213 0.000000000 0.000695114 21 1 -0.000514650 0.000000000 0.000308450 22 1 -0.000766809 0.000000000 -0.000040022 ------------------------------------------------------------------- Cartesian Forces: Max 0.009755345 RMS 0.002147402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010929393 RMS 0.001250582 Search for a saddle point. Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- 0.02574 0.02665 0.02665 0.02724 0.02724 Eigenvalues --- 0.02752 0.02752 0.02761 0.02761 0.02822 Eigenvalues --- 0.02822 0.02867 0.02867 0.02873 0.02873 Eigenvalues --- 0.02889 0.02889 0.02906 0.02906 0.14391 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16130 0.21838 Eigenvalues --- 0.22000 0.22000 0.22000 0.22184 0.23442 Eigenvalues --- 0.25000 0.25000 0.33172 0.33172 0.33172 Eigenvalues --- 0.33187 0.33253 0.33253 0.33711 0.33772 Eigenvalues --- 0.33772 0.33772 0.47197 0.49187 0.49187 Eigenvalues --- 0.49814 0.50103 0.54858 0.54858 0.56280 Eigenvalues --- 0.56394 0.56479 0.57408 0.57408 0.61455 Eigenvectors required to have negative eigenvalues: D25 D26 D27 D28 D18 1 0.50000 0.50000 0.50000 0.50000 0.00000 D23 D24 D20 D50 D35 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=2.573864753D-02 Lambda=-5.73599232D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00592092 RMS(Int)= 0.00003527 Iteration 2 RMS(Cart)= 0.00003777 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 ClnCor: largest displacement from symmetrization is 2.22D-06 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62153 0.00128 0.00000 0.00261 0.00261 2.62414 R2 2.62122 0.00161 0.00000 0.00343 0.00343 2.62465 R3 2.04464 0.00069 0.00000 0.00221 0.00221 2.04686 R4 2.62153 0.00128 0.00000 0.00261 0.00261 2.62414 R5 2.04424 0.00060 0.00000 0.00185 0.00185 2.04609 R6 2.62122 0.00161 0.00000 0.00343 0.00343 2.62465 R7 2.04464 0.00069 0.00000 0.00221 0.00221 2.04686 R8 2.63125 0.00112 0.00000 0.00219 0.00219 2.63345 R9 2.04843 0.00001 0.00000 -0.00049 -0.00049 2.04794 R10 2.63125 0.00112 0.00000 0.00219 0.00219 2.63345 R11 2.78126 0.01093 0.00000 0.02740 0.02740 2.80865 R12 2.04843 0.00001 0.00000 -0.00049 -0.00049 2.04794 R13 2.63125 0.00112 0.00000 0.00219 0.00219 2.63345 R14 2.63125 0.00112 0.00000 0.00219 0.00219 2.63345 R15 2.62122 0.00161 0.00000 0.00343 0.00343 2.62465 R16 2.04843 0.00001 0.00000 -0.00049 -0.00049 2.04794 R17 2.62153 0.00128 0.00000 0.00261 0.00261 2.62414 R18 2.04464 0.00069 0.00000 0.00221 0.00221 2.04686 R19 2.62153 0.00128 0.00000 0.00261 0.00261 2.62414 R20 2.04424 0.00060 0.00000 0.00185 0.00185 2.04609 R21 2.62122 0.00161 0.00000 0.00343 0.00343 2.62465 R22 2.04464 0.00069 0.00000 0.00221 0.00221 2.04686 R23 2.04843 0.00001 0.00000 -0.00049 -0.00049 2.04794 A1 2.09829 -0.00025 0.00000 -0.00142 -0.00143 2.09686 A2 2.09884 -0.00023 0.00000 -0.00202 -0.00202 2.09682 A3 2.08606 0.00048 0.00000 0.00345 0.00345 2.08951 A4 2.08389 0.00080 0.00000 0.00503 0.00503 2.08892 A5 2.09965 -0.00040 0.00000 -0.00252 -0.00251 2.09713 A6 2.09965 -0.00040 0.00000 -0.00252 -0.00251 2.09713 A7 2.09829 -0.00025 0.00000 -0.00142 -0.00143 2.09686 A8 2.09884 -0.00023 0.00000 -0.00202 -0.00202 2.09682 A9 2.08606 0.00048 0.00000 0.00345 0.00345 2.08951 A10 2.10994 -0.00093 0.00000 -0.00596 -0.00596 2.10398 A11 2.08490 0.00177 0.00000 0.01440 0.01440 2.09930 A12 2.08834 -0.00084 0.00000 -0.00843 -0.00844 2.07991 A13 2.06602 0.00157 0.00000 0.00974 0.00974 2.07576 A14 2.10858 -0.00078 0.00000 -0.00487 -0.00487 2.10371 A15 2.10858 -0.00078 0.00000 -0.00487 -0.00487 2.10371 A16 2.10994 -0.00093 0.00000 -0.00596 -0.00596 2.10398 A17 2.08490 0.00177 0.00000 0.01440 0.01440 2.09930 A18 2.08834 -0.00084 0.00000 -0.00843 -0.00844 2.07991 A19 2.10858 -0.00078 0.00000 -0.00487 -0.00487 2.10371 A20 2.10858 -0.00078 0.00000 -0.00487 -0.00487 2.10371 A21 2.06602 0.00157 0.00000 0.00974 0.00974 2.07576 A22 2.10994 -0.00093 0.00000 -0.00596 -0.00596 2.10398 A23 2.08834 -0.00084 0.00000 -0.00843 -0.00844 2.07991 A24 2.08490 0.00177 0.00000 0.01440 0.01440 2.09930 A25 2.09829 -0.00025 0.00000 -0.00142 -0.00143 2.09686 A26 2.08606 0.00048 0.00000 0.00345 0.00345 2.08951 A27 2.09884 -0.00023 0.00000 -0.00202 -0.00202 2.09682 A28 2.08389 0.00080 0.00000 0.00503 0.00503 2.08892 A29 2.09965 -0.00040 0.00000 -0.00252 -0.00251 2.09713 A30 2.09965 -0.00040 0.00000 -0.00252 -0.00251 2.09713 A31 2.09829 -0.00025 0.00000 -0.00142 -0.00143 2.09686 A32 2.09884 -0.00023 0.00000 -0.00202 -0.00202 2.09682 A33 2.08606 0.00048 0.00000 0.00345 0.00345 2.08951 A34 2.10994 -0.00093 0.00000 -0.00596 -0.00596 2.10398 A35 2.08834 -0.00084 0.00000 -0.00843 -0.00844 2.07991 A36 2.08490 0.00177 0.00000 0.01440 0.01440 2.09930 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D26 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D27 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D28 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010929 0.000450 NO RMS Force 0.001251 0.000300 NO Maximum Displacement 0.019677 0.001800 NO RMS Displacement 0.005911 0.001200 NO Predicted change in Energy=-2.875363D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093438 0.000000 -0.005601 2 6 0 -0.074557 0.000000 1.382906 3 6 0 1.141059 0.000000 2.054162 4 6 0 2.332190 0.000000 1.339836 5 6 0 2.322408 0.000000 -0.053690 6 6 0 1.098076 0.000000 -0.719287 7 1 0 1.085981 0.000000 -1.802944 8 6 0 3.597250 0.000000 -0.817753 9 6 0 4.204526 -1.200315 -1.181717 10 6 0 5.395848 -1.200688 -1.895723 11 6 0 5.994216 0.000000 -2.254348 12 6 0 5.395848 1.200688 -1.895723 13 6 0 4.204526 1.200315 -1.181717 14 1 0 3.735589 2.136032 -0.900664 15 1 0 5.856225 2.141506 -2.171645 16 1 0 6.922932 0.000000 -2.810964 17 1 0 5.856225 -2.141506 -2.171645 18 1 0 3.735589 -2.136032 -0.900664 19 1 0 3.282159 0.000000 1.861388 20 1 0 1.164337 0.000000 3.137064 21 1 0 -1.003273 0.000000 1.939522 22 1 0 -1.037469 0.000000 -0.536659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388635 0.000000 3 C 2.401376 1.388635 0.000000 4 C 2.773783 2.407132 1.388904 0.000000 5 C 2.416325 2.794503 2.416325 1.393560 0.000000 6 C 1.388904 2.407132 2.773783 2.400631 1.393560 7 H 2.149761 3.390647 3.857499 3.380844 2.142112 8 C 3.778991 4.280779 3.778991 2.501114 1.486276 9 C 4.614813 5.131140 4.614813 3.362236 2.501114 10 C 5.928446 6.489714 5.928446 4.614813 3.778991 11 C 6.489714 7.075282 6.489714 5.131140 4.280779 12 C 5.928446 6.489714 5.928446 4.614813 3.778991 13 C 4.614813 5.131140 4.614813 3.362236 2.501114 14 H 4.474954 4.928949 4.474954 3.398824 2.697606 15 H 6.684031 7.238442 6.684031 5.416213 4.643236 16 H 7.556422 8.158027 7.556422 6.189027 5.363523 17 H 6.684031 7.238442 6.684031 5.416213 4.643236 18 H 4.474954 4.928949 4.474954 3.398824 2.697606 19 H 3.857499 3.390647 2.149761 1.083724 2.142112 20 H 3.385017 2.147540 1.083152 2.143340 3.394412 21 H 2.147395 1.082744 2.147395 3.388943 3.877248 22 H 1.083152 2.147540 3.385017 3.856920 3.394412 6 7 8 9 10 6 C 0.000000 7 H 1.083724 0.000000 8 C 2.501114 2.697606 0.000000 9 C 3.362236 3.398824 1.393560 0.000000 10 C 4.614813 4.474954 2.416325 1.388904 0.000000 11 C 5.131140 4.928949 2.794503 2.407132 1.388635 12 C 4.614813 4.474954 2.416325 2.773783 2.401376 13 C 3.362236 3.398824 1.393560 2.400631 2.773783 14 H 3.398824 3.520961 2.142112 3.380844 3.857499 15 H 5.416213 5.241871 3.394412 3.856920 3.385017 16 H 6.189027 5.923352 3.877248 3.388943 2.147395 17 H 5.416213 5.241871 3.394412 2.143340 1.083152 18 H 3.398824 3.520961 2.142112 1.083724 2.149761 19 H 3.380844 4.272064 2.697606 3.398824 4.474954 20 H 3.856920 4.940629 4.643236 5.416213 6.684031 21 H 3.388943 4.286144 5.363523 6.189027 7.556422 22 H 2.143340 2.472351 4.643236 5.416213 6.684031 11 12 13 14 15 11 C 0.000000 12 C 1.388635 0.000000 13 C 2.407132 1.388904 0.000000 14 H 3.390647 2.149761 1.083724 0.000000 15 H 2.147540 1.083152 2.143340 2.472351 0.000000 16 H 1.082744 2.147395 3.388943 4.286144 2.476417 17 H 2.147540 3.385017 3.856920 4.940629 4.283011 18 H 3.390647 3.857499 3.380844 4.272064 4.940629 19 H 4.928949 4.474954 3.398824 3.520961 5.241871 20 H 7.238442 6.684031 5.416213 5.241871 7.401503 21 H 8.158027 7.556422 6.189027 5.923352 8.278916 22 H 7.238442 6.684031 5.416213 5.241871 7.401503 16 17 18 19 20 16 H 0.000000 17 H 2.476417 0.000000 18 H 4.286144 2.472351 0.000000 19 H 5.923352 5.241871 3.520961 0.000000 20 H 8.278916 7.401503 5.241871 2.472351 0.000000 21 H 9.240771 8.278916 5.923352 4.286144 2.476417 22 H 8.278916 7.401503 5.241871 4.940629 4.283011 21 22 21 H 0.000000 22 H 2.476417 0.000000 Stoichiometry C12H10 Framework group D2D[C2(HCC.CCH),2SGD(C4H4)] Deg. of freedom 11 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.200688 2.840034 2 6 0 0.000000 0.000000 3.537641 3 6 0 0.000000 -1.200688 2.840034 4 6 0 0.000000 -1.200315 1.451130 5 6 0 0.000000 0.000000 0.743138 6 6 0 0.000000 1.200315 1.451130 7 1 0 0.000000 2.136032 0.904420 8 6 0 0.000000 0.000000 -0.743138 9 6 0 -1.200315 0.000000 -1.451130 10 6 0 -1.200688 0.000000 -2.840034 11 6 0 0.000000 0.000000 -3.537641 12 6 0 1.200688 0.000000 -2.840034 13 6 0 1.200315 0.000000 -1.451130 14 1 0 2.136032 0.000000 -0.904420 15 1 0 2.141506 0.000000 -3.376764 16 1 0 0.000000 0.000000 -4.620385 17 1 0 -2.141506 0.000000 -3.376764 18 1 0 -2.136032 0.000000 -0.904420 19 1 0 0.000000 -2.136032 0.904420 20 1 0 0.000000 -2.141506 3.376764 21 1 0 0.000000 0.000000 4.620385 22 1 0 0.000000 2.141506 3.376764 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8839794 0.5147683 0.5147683 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 172 symmetry adapted cartesian basis functions of A1 symmetry. There are 44 symmetry adapted cartesian basis functions of A2 symmetry. There are 96 symmetry adapted cartesian basis functions of B1 symmetry. There are 96 symmetry adapted cartesian basis functions of B2 symmetry. There are 156 symmetry adapted basis functions of A1 symmetry. There are 44 symmetry adapted basis functions of A2 symmetry. There are 92 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.1015719043 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+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= 384 RedAO= T EigKep= 1.31D-06 NBF= 156 44 92 92 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 156 44 92 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/124560/Gau-2334.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (E) (E) (B2) (E) (E) (A1) (B1) (A2) (E) (E) Virtual (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (B1) (A2) (A2) (B1) (A2) (B1) (A2) (B1) (B1) (A2) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (B1) (A2) (A2) (B1) (B1) (A2) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) 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(RM062X) = -463.227789379 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000085861 0.000000000 -0.000169773 2 6 0.000220258 0.000000000 -0.000132009 3 6 0.000190200 0.000000000 0.000004318 4 6 0.000003010 0.000000000 -0.000254833 5 6 -0.002463987 0.000000000 0.001476764 6 6 0.000226155 0.000000000 0.000117485 7 1 -0.000047533 0.000000000 -0.000035996 8 6 0.002463987 0.000000000 -0.001476764 9 6 -0.000114583 0.000217034 0.000068674 10 6 -0.000138030 -0.000101482 0.000082727 11 6 -0.000220258 0.000000000 0.000132009 12 6 -0.000138030 0.000101482 0.000082727 13 6 -0.000114583 -0.000217034 0.000068674 14 1 0.000019099 0.000055311 -0.000011447 15 1 0.000060361 -0.000195134 -0.000036177 16 1 -0.000043693 0.000000000 0.000026187 17 1 0.000060361 0.000195134 -0.000036177 18 1 0.000019099 -0.000055311 -0.000011447 19 1 0.000009336 0.000000000 0.000058890 20 1 -0.000160675 0.000000000 -0.000131198 21 1 0.000043693 0.000000000 -0.000026187 22 1 0.000039953 0.000000000 0.000203552 ------------------------------------------------------------------- Cartesian Forces: Max 0.002463987 RMS 0.000510972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002161172 RMS 0.000234617 Search for a saddle point. Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.02574 0.02664 0.02664 0.02723 0.02723 Eigenvalues --- 0.02750 0.02750 0.02759 0.02759 0.02821 Eigenvalues --- 0.02821 0.02867 0.02867 0.02873 0.02873 Eigenvalues --- 0.02888 0.02888 0.02906 0.02906 0.14317 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16370 0.20995 Eigenvalues --- 0.21999 0.21999 0.22000 0.22102 0.23441 Eigenvalues --- 0.25000 0.25000 0.33172 0.33172 0.33172 Eigenvalues --- 0.33220 0.33253 0.33316 0.33722 0.33772 Eigenvalues --- 0.33772 0.33772 0.44001 0.49182 0.49182 Eigenvalues --- 0.49814 0.50099 0.54858 0.54858 0.56280 Eigenvalues --- 0.56400 0.56478 0.57408 0.57408 0.61858 Eigenvectors required to have negative eigenvalues: D25 D26 D27 D28 D18 1 0.50000 0.50000 0.50000 0.50000 0.00000 D23 D24 D20 D50 D35 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=2.573864753D-02 Lambda=-1.84095424D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081027 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.49D-06 for atom 18. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62414 -0.00020 0.00000 -0.00024 -0.00024 2.62391 R2 2.62465 -0.00024 0.00000 -0.00032 -0.00032 2.62433 R3 2.04686 -0.00013 0.00000 -0.00046 -0.00046 2.04640 R4 2.62414 -0.00020 0.00000 -0.00024 -0.00024 2.62391 R5 2.04609 -0.00005 0.00000 -0.00018 -0.00018 2.04591 R6 2.62465 -0.00024 0.00000 -0.00032 -0.00032 2.62433 R7 2.04686 -0.00013 0.00000 -0.00046 -0.00046 2.04640 R8 2.63345 -0.00028 0.00000 -0.00046 -0.00046 2.63298 R9 2.04794 0.00004 0.00000 0.00006 0.00006 2.04800 R10 2.63345 -0.00028 0.00000 -0.00046 -0.00046 2.63298 R11 2.80865 0.00216 0.00000 0.00590 0.00590 2.81456 R12 2.04794 0.00004 0.00000 0.00006 0.00006 2.04800 R13 2.63345 -0.00028 0.00000 -0.00046 -0.00046 2.63298 R14 2.63345 -0.00028 0.00000 -0.00046 -0.00046 2.63298 R15 2.62465 -0.00024 0.00000 -0.00032 -0.00032 2.62433 R16 2.04794 0.00004 0.00000 0.00006 0.00006 2.04800 R17 2.62414 -0.00020 0.00000 -0.00024 -0.00024 2.62391 R18 2.04686 -0.00013 0.00000 -0.00046 -0.00046 2.04640 R19 2.62414 -0.00020 0.00000 -0.00024 -0.00024 2.62391 R20 2.04609 -0.00005 0.00000 -0.00018 -0.00018 2.04591 R21 2.62465 -0.00024 0.00000 -0.00032 -0.00032 2.62433 R22 2.04686 -0.00013 0.00000 -0.00046 -0.00046 2.04640 R23 2.04794 0.00004 0.00000 0.00006 0.00006 2.04800 A1 2.09686 -0.00007 0.00000 -0.00041 -0.00041 2.09645 A2 2.09682 -0.00013 0.00000 -0.00104 -0.00104 2.09578 A3 2.08951 0.00020 0.00000 0.00145 0.00145 2.09095 A4 2.08892 0.00015 0.00000 0.00106 0.00106 2.08998 A5 2.09713 -0.00007 0.00000 -0.00053 -0.00053 2.09660 A6 2.09713 -0.00007 0.00000 -0.00053 -0.00053 2.09660 A7 2.09686 -0.00007 0.00000 -0.00041 -0.00041 2.09645 A8 2.09682 -0.00013 0.00000 -0.00104 -0.00104 2.09578 A9 2.08951 0.00020 0.00000 0.00145 0.00145 2.09095 A10 2.10398 -0.00014 0.00000 -0.00102 -0.00102 2.10296 A11 2.09930 0.00002 0.00000 0.00092 0.00092 2.10022 A12 2.07991 0.00012 0.00000 0.00010 0.00010 2.08001 A13 2.07576 0.00027 0.00000 0.00181 0.00181 2.07757 A14 2.10371 -0.00013 0.00000 -0.00090 -0.00090 2.10281 A15 2.10371 -0.00013 0.00000 -0.00090 -0.00090 2.10281 A16 2.10398 -0.00014 0.00000 -0.00102 -0.00102 2.10296 A17 2.09930 0.00002 0.00000 0.00092 0.00092 2.10022 A18 2.07991 0.00012 0.00000 0.00010 0.00010 2.08001 A19 2.10371 -0.00013 0.00000 -0.00090 -0.00090 2.10281 A20 2.10371 -0.00013 0.00000 -0.00090 -0.00090 2.10281 A21 2.07576 0.00027 0.00000 0.00181 0.00181 2.07757 A22 2.10398 -0.00014 0.00000 -0.00102 -0.00102 2.10296 A23 2.07991 0.00012 0.00000 0.00010 0.00010 2.08001 A24 2.09930 0.00002 0.00000 0.00092 0.00092 2.10022 A25 2.09686 -0.00007 0.00000 -0.00041 -0.00041 2.09645 A26 2.08951 0.00020 0.00000 0.00145 0.00145 2.09095 A27 2.09682 -0.00013 0.00000 -0.00104 -0.00104 2.09578 A28 2.08892 0.00015 0.00000 0.00106 0.00106 2.08998 A29 2.09713 -0.00007 0.00000 -0.00053 -0.00053 2.09660 A30 2.09713 -0.00007 0.00000 -0.00053 -0.00053 2.09660 A31 2.09686 -0.00007 0.00000 -0.00041 -0.00041 2.09645 A32 2.09682 -0.00013 0.00000 -0.00104 -0.00104 2.09578 A33 2.08951 0.00020 0.00000 0.00145 0.00145 2.09095 A34 2.10398 -0.00014 0.00000 -0.00102 -0.00102 2.10296 A35 2.07991 0.00012 0.00000 0.00010 0.00010 2.08001 A36 2.09930 0.00002 0.00000 0.00092 0.00092 2.10022 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D26 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D27 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D28 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002161 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.003256 0.001800 NO RMS Displacement 0.000810 0.001200 YES Predicted change in Energy=-9.204773D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093730 0.000000 -0.005731 2 6 0 -0.074116 0.000000 1.382642 3 6 0 1.141036 0.000000 2.054481 4 6 0 2.332108 0.000000 1.340384 5 6 0 2.321069 0.000000 -0.052887 6 6 0 1.097555 0.000000 -0.719473 7 1 0 1.086330 0.000000 -1.803170 8 6 0 3.598590 0.000000 -0.818555 9 6 0 4.204828 -1.200743 -1.181898 10 6 0 5.396006 -1.200949 -1.895817 11 6 0 5.993775 0.000000 -2.254084 12 6 0 5.396006 1.200949 -1.895817 13 6 0 4.204828 1.200743 -1.181898 14 1 0 3.735233 2.136046 -0.900451 15 1 0 5.857541 2.140713 -2.172434 16 1 0 6.922409 0.000000 -2.810651 17 1 0 5.857541 -2.140713 -2.172434 18 1 0 3.735233 -2.136046 -0.900451 19 1 0 3.282523 0.000000 1.861186 20 1 0 1.162614 0.000000 3.137173 21 1 0 -1.002750 0.000000 1.939208 22 1 0 -1.038378 0.000000 -0.535190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388511 0.000000 3 C 2.401899 1.388511 0.000000 4 C 2.774295 2.406595 1.388736 0.000000 5 C 2.415259 2.792428 2.415259 1.393314 0.000000 6 C 1.388736 2.406595 2.774295 2.401486 1.393314 7 H 2.150192 3.390579 3.858038 3.381404 2.141978 8 C 3.780728 4.281826 3.780728 2.502997 1.489398 9 C 4.615490 5.131082 4.615490 3.363148 2.502997 10 C 5.928904 6.489438 5.928904 4.615490 3.780728 11 C 6.489438 7.074254 6.489438 5.131082 4.281826 12 C 5.928904 6.489438 5.928904 4.615490 3.780728 13 C 4.615490 5.131082 4.615490 3.363148 2.502997 14 H 4.474837 4.928117 4.474837 3.398940 2.698317 15 H 6.685422 7.239182 6.685422 5.417676 4.645618 16 H 7.556042 8.156902 7.556042 6.188857 5.364475 17 H 6.685422 7.239182 6.685422 5.417676 4.645618 18 H 4.474837 4.928117 4.474837 3.398940 2.698317 19 H 3.858038 3.390579 2.150192 1.083754 2.141978 20 H 3.384707 2.146597 1.082907 2.143867 3.393891 21 H 2.146883 1.082648 2.146883 3.388195 3.875076 22 H 1.082907 2.146597 3.384707 3.857195 3.393891 6 7 8 9 10 6 C 0.000000 7 H 1.083754 0.000000 8 C 2.502997 2.698317 0.000000 9 C 3.363148 3.398940 1.393314 0.000000 10 C 4.615490 4.474837 2.415259 1.388736 0.000000 11 C 5.131082 4.928117 2.792428 2.406595 1.388511 12 C 4.615490 4.474837 2.415259 2.774295 2.401899 13 C 3.363148 3.398940 1.393314 2.401486 2.774295 14 H 3.398940 3.520551 2.141978 3.381404 3.858038 15 H 5.417676 5.242467 3.393891 3.857195 3.384707 16 H 6.188857 5.922401 3.875076 3.388195 2.146883 17 H 5.417676 5.242467 3.393891 2.143867 1.082907 18 H 3.398940 3.520551 2.141978 1.083754 2.150192 19 H 3.381404 4.272092 2.698317 3.398940 4.474837 20 H 3.857195 4.940931 4.645618 5.417676 6.685422 21 H 3.388195 4.285983 5.364475 6.188857 7.556042 22 H 2.143867 2.474298 4.645618 5.417676 6.685422 11 12 13 14 15 11 C 0.000000 12 C 1.388511 0.000000 13 C 2.406595 1.388736 0.000000 14 H 3.390579 2.150192 1.083754 0.000000 15 H 2.146597 1.082907 2.143867 2.474298 0.000000 16 H 1.082648 2.146883 3.388195 4.285983 2.474655 17 H 2.146597 3.384707 3.857195 4.940931 4.281427 18 H 3.390579 3.858038 3.381404 4.272092 4.940931 19 H 4.928117 4.474837 3.398940 3.520551 5.242467 20 H 7.239182 6.685422 5.417676 5.242467 7.403844 21 H 8.156902 7.556042 6.188857 5.922401 8.279604 22 H 7.239182 6.685422 5.417676 5.242467 7.403844 16 17 18 19 20 16 H 0.000000 17 H 2.474655 0.000000 18 H 4.285983 2.474298 0.000000 19 H 5.922401 5.242467 3.520551 0.000000 20 H 8.279604 7.403844 5.242467 2.474298 0.000000 21 H 9.239551 8.279604 5.922401 4.285983 2.474655 22 H 8.279604 7.403844 5.242467 4.940931 4.281427 21 22 21 H 0.000000 22 H 2.474655 0.000000 Stoichiometry C12H10 Framework group D2D[C2(HCC.CCH),2SGD(C4H4)] Deg. of freedom 11 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.200949 2.840218 2 6 0 0.000000 0.000000 3.537127 3 6 0 0.000000 -1.200949 2.840218 4 6 0 0.000000 -1.200743 1.451482 5 6 0 0.000000 0.000000 0.744699 6 6 0 0.000000 1.200743 1.451482 7 1 0 0.000000 2.136046 0.904004 8 6 0 0.000000 0.000000 -0.744699 9 6 0 -1.200743 0.000000 -1.451482 10 6 0 -1.200949 0.000000 -2.840218 11 6 0 0.000000 0.000000 -3.537127 12 6 0 1.200949 0.000000 -2.840218 13 6 0 1.200743 0.000000 -1.451482 14 1 0 2.136046 0.000000 -0.904004 15 1 0 2.140713 0.000000 -3.378298 16 1 0 0.000000 0.000000 -4.619775 17 1 0 -2.140713 0.000000 -3.378298 18 1 0 -2.136046 0.000000 -0.904004 19 1 0 0.000000 -2.136046 0.904004 20 1 0 0.000000 -2.140713 3.378298 21 1 0 0.000000 0.000000 4.619775 22 1 0 0.000000 2.140713 3.378298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8828944 0.5147013 0.5147013 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 172 symmetry adapted cartesian basis functions of A1 symmetry. There are 44 symmetry adapted cartesian basis functions of A2 symmetry. There are 96 symmetry adapted cartesian basis functions of B1 symmetry. There are 96 symmetry adapted cartesian basis functions of B2 symmetry. There are 156 symmetry adapted basis functions of A1 symmetry. There are 44 symmetry adapted basis functions of A2 symmetry. There are 92 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.0689795257 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+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= 384 RedAO= T EigKep= 1.31D-06 NBF= 156 44 92 92 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 156 44 92 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/124560/Gau-2334.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (E) (E) (B2) (E) (E) (A1) (B1) (A2) (E) (E) Virtual (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (B2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (B1) (A2) (A2) (B1) (A2) (B1) (A2) (B1) (B1) (A2) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (B1) (A2) (A2) (B1) (B1) (A2) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) 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(RM062X) = -463.227800001 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000074051 0.000000000 -0.000032534 2 6 0.000049412 0.000000000 -0.000029614 3 6 0.000063602 0.000000000 -0.000049968 4 6 0.000008282 0.000000000 -0.000256265 5 6 -0.000546851 0.000000000 0.000327749 6 6 0.000229903 0.000000000 0.000113511 7 1 -0.000079625 0.000000000 0.000002362 8 6 0.000546851 0.000000000 -0.000327749 9 6 -0.000119093 0.000215552 0.000071377 10 6 -0.000068827 0.000010163 0.000041251 11 6 -0.000049412 0.000000000 0.000029614 12 6 -0.000068827 -0.000010163 0.000041251 13 6 -0.000119093 -0.000215552 0.000071377 14 1 0.000059623 0.000038907 -0.000035734 15 1 0.000039115 0.000009311 -0.000023443 16 1 0.000027458 0.000000000 -0.000016457 17 1 0.000039115 -0.000009311 -0.000023443 18 1 0.000059623 -0.000038907 -0.000035734 19 1 -0.000039622 0.000000000 0.000069107 20 1 -0.000034328 0.000000000 0.000031429 21 1 -0.000027458 0.000000000 0.000016457 22 1 -0.000043901 0.000000000 0.000015457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546851 RMS 0.000131702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000404007 RMS 0.000057276 Search for a saddle point. Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.02574 0.02664 0.02664 0.02722 0.02722 Eigenvalues --- 0.02750 0.02750 0.02759 0.02759 0.02821 Eigenvalues --- 0.02821 0.02867 0.02867 0.02873 0.02873 Eigenvalues --- 0.02888 0.02888 0.02906 0.02906 0.14826 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16356 0.20404 Eigenvalues --- 0.21999 0.21999 0.22000 0.22073 0.23441 Eigenvalues --- 0.25000 0.25000 0.33172 0.33172 0.33172 Eigenvalues --- 0.33222 0.33253 0.33374 0.33701 0.33772 Eigenvalues --- 0.33772 0.33772 0.39260 0.49181 0.49181 Eigenvalues --- 0.49814 0.50130 0.54857 0.54857 0.56280 Eigenvalues --- 0.56406 0.56478 0.57408 0.57408 0.60166 Eigenvectors required to have negative eigenvalues: D25 D26 D27 D28 R11 1 0.50000 0.50000 0.50000 0.50000 0.00000 D18 D23 D24 D20 A9 1 0.00000 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=2.573864753D-02 Lambda=-1.19081522D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024823 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.11D-07 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62391 -0.00006 0.00000 -0.00008 -0.00008 2.62382 R2 2.62433 -0.00005 0.00000 -0.00008 -0.00008 2.62425 R3 2.04640 0.00003 0.00000 0.00010 0.00010 2.04650 R4 2.62391 -0.00006 0.00000 -0.00008 -0.00008 2.62382 R5 2.04591 0.00003 0.00000 0.00011 0.00011 2.04602 R6 2.62433 -0.00005 0.00000 -0.00008 -0.00008 2.62425 R7 2.04640 0.00003 0.00000 0.00010 0.00010 2.04650 R8 2.63298 -0.00016 0.00000 -0.00036 -0.00036 2.63263 R9 2.04800 0.00000 0.00000 -0.00001 -0.00001 2.04799 R10 2.63298 -0.00016 0.00000 -0.00036 -0.00036 2.63263 R11 2.81456 0.00040 0.00000 0.00123 0.00123 2.81579 R12 2.04800 0.00000 0.00000 -0.00001 -0.00001 2.04799 R13 2.63298 -0.00016 0.00000 -0.00036 -0.00036 2.63263 R14 2.63298 -0.00016 0.00000 -0.00036 -0.00036 2.63263 R15 2.62433 -0.00005 0.00000 -0.00008 -0.00008 2.62425 R16 2.04800 0.00000 0.00000 -0.00001 -0.00001 2.04799 R17 2.62391 -0.00006 0.00000 -0.00008 -0.00008 2.62382 R18 2.04640 0.00003 0.00000 0.00010 0.00010 2.04650 R19 2.62391 -0.00006 0.00000 -0.00008 -0.00008 2.62382 R20 2.04591 0.00003 0.00000 0.00011 0.00011 2.04602 R21 2.62433 -0.00005 0.00000 -0.00008 -0.00008 2.62425 R22 2.04640 0.00003 0.00000 0.00010 0.00010 2.04650 R23 2.04800 0.00000 0.00000 -0.00001 -0.00001 2.04799 A1 2.09645 -0.00001 0.00000 -0.00006 -0.00006 2.09639 A2 2.09578 -0.00003 0.00000 -0.00032 -0.00032 2.09546 A3 2.09095 0.00004 0.00000 0.00038 0.00038 2.09134 A4 2.08998 -0.00002 0.00000 0.00004 0.00004 2.09002 A5 2.09660 0.00001 0.00000 -0.00002 -0.00002 2.09658 A6 2.09660 0.00001 0.00000 -0.00002 -0.00002 2.09658 A7 2.09645 -0.00001 0.00000 -0.00006 -0.00006 2.09639 A8 2.09578 -0.00003 0.00000 -0.00032 -0.00032 2.09546 A9 2.09095 0.00004 0.00000 0.00038 0.00038 2.09134 A10 2.10296 0.00001 0.00000 -0.00007 -0.00007 2.10289 A11 2.10022 -0.00009 0.00000 -0.00041 -0.00041 2.09981 A12 2.08001 0.00008 0.00000 0.00048 0.00048 2.08049 A13 2.07757 0.00003 0.00000 0.00022 0.00022 2.07779 A14 2.10281 -0.00001 0.00000 -0.00011 -0.00011 2.10270 A15 2.10281 -0.00001 0.00000 -0.00011 -0.00011 2.10270 A16 2.10296 0.00001 0.00000 -0.00007 -0.00007 2.10289 A17 2.10022 -0.00009 0.00000 -0.00041 -0.00041 2.09981 A18 2.08001 0.00008 0.00000 0.00048 0.00048 2.08049 A19 2.10281 -0.00001 0.00000 -0.00011 -0.00011 2.10270 A20 2.10281 -0.00001 0.00000 -0.00011 -0.00011 2.10270 A21 2.07757 0.00003 0.00000 0.00022 0.00022 2.07779 A22 2.10296 0.00001 0.00000 -0.00007 -0.00007 2.10289 A23 2.08001 0.00008 0.00000 0.00048 0.00048 2.08049 A24 2.10022 -0.00009 0.00000 -0.00041 -0.00041 2.09981 A25 2.09645 -0.00001 0.00000 -0.00006 -0.00006 2.09639 A26 2.09095 0.00004 0.00000 0.00038 0.00038 2.09134 A27 2.09578 -0.00003 0.00000 -0.00032 -0.00032 2.09546 A28 2.08998 -0.00002 0.00000 0.00004 0.00004 2.09002 A29 2.09660 0.00001 0.00000 -0.00002 -0.00002 2.09658 A30 2.09660 0.00001 0.00000 -0.00002 -0.00002 2.09658 A31 2.09645 -0.00001 0.00000 -0.00006 -0.00006 2.09639 A32 2.09578 -0.00003 0.00000 -0.00032 -0.00032 2.09546 A33 2.09095 0.00004 0.00000 0.00038 0.00038 2.09134 A34 2.10296 0.00001 0.00000 -0.00007 -0.00007 2.10289 A35 2.08001 0.00008 0.00000 0.00048 0.00048 2.08049 A36 2.10022 -0.00009 0.00000 -0.00041 -0.00041 2.09981 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D26 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D27 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D28 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000836 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-5.954076D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3887 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3885 -DE/DX = -0.0001 ! ! R5 R(2,21) 1.0826 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3887 -DE/DX = 0.0 ! ! R7 R(3,20) 1.0829 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3933 -DE/DX = -0.0002 ! ! R9 R(4,19) 1.0838 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3933 -DE/DX = -0.0002 ! ! R11 R(5,8) 1.4894 -DE/DX = 0.0004 ! ! R12 R(6,7) 1.0838 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3933 -DE/DX = -0.0002 ! ! R14 R(8,13) 1.3933 -DE/DX = -0.0002 ! ! R15 R(9,10) 1.3887 -DE/DX = 0.0 ! ! R16 R(9,18) 1.0838 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3885 -DE/DX = -0.0001 ! ! R18 R(10,17) 1.0829 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3885 -DE/DX = -0.0001 ! ! R20 R(11,16) 1.0826 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3887 -DE/DX = 0.0 ! ! R22 R(12,15) 1.0829 -DE/DX = 0.0 ! ! R23 R(13,14) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.118 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.0793 -DE/DX = 0.0 ! ! A3 A(6,1,22) 119.8027 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7469 -DE/DX = 0.0 ! ! A5 A(1,2,21) 120.1265 -DE/DX = 0.0 ! ! A6 A(3,2,21) 120.1265 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.118 -DE/DX = 0.0 ! ! A8 A(2,3,20) 120.0793 -DE/DX = 0.0 ! ! A9 A(4,3,20) 119.8027 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4905 -DE/DX = 0.0 ! ! A11 A(3,4,19) 120.334 -DE/DX = -0.0001 ! ! A12 A(5,4,19) 119.1756 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 119.0361 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.482 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.482 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4905 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.334 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 119.1756 -DE/DX = 0.0001 ! ! A19 A(5,8,9) 120.482 -DE/DX = 0.0 ! ! A20 A(5,8,13) 120.482 -DE/DX = 0.0 ! ! A21 A(9,8,13) 119.0361 -DE/DX = 0.0 ! ! A22 A(8,9,10) 120.4905 -DE/DX = 0.0 ! ! A23 A(8,9,18) 119.1756 -DE/DX = 0.0001 ! ! A24 A(10,9,18) 120.334 -DE/DX = -0.0001 ! ! A25 A(9,10,11) 120.118 -DE/DX = 0.0 ! ! A26 A(9,10,17) 119.8027 -DE/DX = 0.0 ! ! A27 A(11,10,17) 120.0793 -DE/DX = 0.0 ! ! A28 A(10,11,12) 119.7469 -DE/DX = 0.0 ! ! A29 A(10,11,16) 120.1265 -DE/DX = 0.0 ! ! A30 A(12,11,16) 120.1265 -DE/DX = 0.0 ! ! A31 A(11,12,13) 120.118 -DE/DX = 0.0 ! ! A32 A(11,12,15) 120.0793 -DE/DX = 0.0 ! ! A33 A(13,12,15) 119.8027 -DE/DX = 0.0 ! ! A34 A(8,13,12) 120.4905 -DE/DX = 0.0 ! ! A35 A(8,13,14) 119.1756 -DE/DX = 0.0001 ! ! A36 A(12,13,14) 120.334 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) 180.0 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(22,1,2,21) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(22,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(22,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,20) 180.0 -DE/DX = 0.0 ! ! D11 D(21,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(21,2,3,20) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,19) 180.0 -DE/DX = 0.0 ! ! D15 D(20,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(20,3,4,19) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(19,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(19,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 90.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,13) -90.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -90.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,13) 90.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) 180.0 -DE/DX = 0.0 ! ! D30 D(5,8,9,18) 0.0 -DE/DX = 0.0 ! ! D31 D(13,8,9,10) 0.0 -DE/DX = 0.0 ! ! D32 D(13,8,9,18) 180.0 -DE/DX = 0.0 ! ! D33 D(5,8,13,12) 180.0 -DE/DX = 0.0 ! ! D34 D(5,8,13,14) 0.0 -DE/DX = 0.0 ! ! D35 D(9,8,13,12) 0.0 -DE/DX = 0.0 ! ! D36 D(9,8,13,14) -180.0 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D38 D(8,9,10,17) 180.0 -DE/DX = 0.0 ! ! D39 D(18,9,10,11) 180.0 -DE/DX = 0.0 ! ! D40 D(18,9,10,17) 0.0 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D42 D(9,10,11,16) 180.0 -DE/DX = 0.0 ! ! D43 D(17,10,11,12) 180.0 -DE/DX = 0.0 ! ! D44 D(17,10,11,16) 0.0 -DE/DX = 0.0 ! ! D45 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D46 D(10,11,12,15) 180.0 -DE/DX = 0.0 ! ! D47 D(16,11,12,13) 180.0 -DE/DX = 0.0 ! ! D48 D(16,11,12,15) 0.0 -DE/DX = 0.0 ! ! D49 D(11,12,13,8) 0.0 -DE/DX = 0.0 ! ! D50 D(11,12,13,14) -180.0 -DE/DX = 0.0 ! ! D51 D(15,12,13,8) 180.0 -DE/DX = 0.0 ! ! D52 D(15,12,13,14) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093730 0.000000 -0.005731 2 6 0 -0.074116 0.000000 1.382642 3 6 0 1.141036 0.000000 2.054481 4 6 0 2.332108 0.000000 1.340384 5 6 0 2.321069 0.000000 -0.052887 6 6 0 1.097555 0.000000 -0.719473 7 1 0 1.086330 0.000000 -1.803170 8 6 0 3.598590 0.000000 -0.818555 9 6 0 4.204828 -1.200743 -1.181898 10 6 0 5.396006 -1.200949 -1.895817 11 6 0 5.993775 0.000000 -2.254084 12 6 0 5.396006 1.200949 -1.895817 13 6 0 4.204828 1.200743 -1.181898 14 1 0 3.735233 2.136046 -0.900451 15 1 0 5.857541 2.140713 -2.172434 16 1 0 6.922409 0.000000 -2.810651 17 1 0 5.857541 -2.140713 -2.172434 18 1 0 3.735233 -2.136046 -0.900451 19 1 0 3.282523 0.000000 1.861186 20 1 0 1.162614 0.000000 3.137173 21 1 0 -1.002750 0.000000 1.939208 22 1 0 -1.038378 0.000000 -0.535190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388511 0.000000 3 C 2.401899 1.388511 0.000000 4 C 2.774295 2.406595 1.388736 0.000000 5 C 2.415259 2.792428 2.415259 1.393314 0.000000 6 C 1.388736 2.406595 2.774295 2.401486 1.393314 7 H 2.150192 3.390579 3.858038 3.381404 2.141978 8 C 3.780728 4.281826 3.780728 2.502997 1.489398 9 C 4.615490 5.131082 4.615490 3.363148 2.502997 10 C 5.928904 6.489438 5.928904 4.615490 3.780728 11 C 6.489438 7.074254 6.489438 5.131082 4.281826 12 C 5.928904 6.489438 5.928904 4.615490 3.780728 13 C 4.615490 5.131082 4.615490 3.363148 2.502997 14 H 4.474837 4.928117 4.474837 3.398940 2.698317 15 H 6.685422 7.239182 6.685422 5.417676 4.645618 16 H 7.556042 8.156902 7.556042 6.188857 5.364475 17 H 6.685422 7.239182 6.685422 5.417676 4.645618 18 H 4.474837 4.928117 4.474837 3.398940 2.698317 19 H 3.858038 3.390579 2.150192 1.083754 2.141978 20 H 3.384707 2.146597 1.082907 2.143867 3.393891 21 H 2.146883 1.082648 2.146883 3.388195 3.875076 22 H 1.082907 2.146597 3.384707 3.857195 3.393891 6 7 8 9 10 6 C 0.000000 7 H 1.083754 0.000000 8 C 2.502997 2.698317 0.000000 9 C 3.363148 3.398940 1.393314 0.000000 10 C 4.615490 4.474837 2.415259 1.388736 0.000000 11 C 5.131082 4.928117 2.792428 2.406595 1.388511 12 C 4.615490 4.474837 2.415259 2.774295 2.401899 13 C 3.363148 3.398940 1.393314 2.401486 2.774295 14 H 3.398940 3.520551 2.141978 3.381404 3.858038 15 H 5.417676 5.242467 3.393891 3.857195 3.384707 16 H 6.188857 5.922401 3.875076 3.388195 2.146883 17 H 5.417676 5.242467 3.393891 2.143867 1.082907 18 H 3.398940 3.520551 2.141978 1.083754 2.150192 19 H 3.381404 4.272092 2.698317 3.398940 4.474837 20 H 3.857195 4.940931 4.645618 5.417676 6.685422 21 H 3.388195 4.285983 5.364475 6.188857 7.556042 22 H 2.143867 2.474298 4.645618 5.417676 6.685422 11 12 13 14 15 11 C 0.000000 12 C 1.388511 0.000000 13 C 2.406595 1.388736 0.000000 14 H 3.390579 2.150192 1.083754 0.000000 15 H 2.146597 1.082907 2.143867 2.474298 0.000000 16 H 1.082648 2.146883 3.388195 4.285983 2.474655 17 H 2.146597 3.384707 3.857195 4.940931 4.281427 18 H 3.390579 3.858038 3.381404 4.272092 4.940931 19 H 4.928117 4.474837 3.398940 3.520551 5.242467 20 H 7.239182 6.685422 5.417676 5.242467 7.403844 21 H 8.156902 7.556042 6.188857 5.922401 8.279604 22 H 7.239182 6.685422 5.417676 5.242467 7.403844 16 17 18 19 20 16 H 0.000000 17 H 2.474655 0.000000 18 H 4.285983 2.474298 0.000000 19 H 5.922401 5.242467 3.520551 0.000000 20 H 8.279604 7.403844 5.242467 2.474298 0.000000 21 H 9.239551 8.279604 5.922401 4.285983 2.474655 22 H 8.279604 7.403844 5.242467 4.940931 4.281427 21 22 21 H 0.000000 22 H 2.474655 0.000000 Stoichiometry C12H10 Framework group D2D[C2(HCC.CCH),2SGD(C4H4)] Deg. of freedom 11 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.200949 2.840218 2 6 0 0.000000 0.000000 3.537127 3 6 0 0.000000 -1.200949 2.840218 4 6 0 0.000000 -1.200743 1.451482 5 6 0 0.000000 0.000000 0.744699 6 6 0 0.000000 1.200743 1.451482 7 1 0 0.000000 2.136046 0.904004 8 6 0 0.000000 0.000000 -0.744699 9 6 0 -1.200743 0.000000 -1.451482 10 6 0 -1.200949 0.000000 -2.840218 11 6 0 0.000000 0.000000 -3.537127 12 6 0 1.200949 0.000000 -2.840218 13 6 0 1.200743 0.000000 -1.451482 14 1 0 2.136046 0.000000 -0.904004 15 1 0 2.140713 0.000000 -3.378298 16 1 0 0.000000 0.000000 -4.619775 17 1 0 -2.140713 0.000000 -3.378298 18 1 0 -2.136046 0.000000 -0.904004 19 1 0 0.000000 -2.136046 0.904004 20 1 0 0.000000 -2.140713 3.378298 21 1 0 0.000000 0.000000 4.619775 22 1 0 0.000000 2.140713 3.378298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8828944 0.5147013 0.5147013 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (E) (E) (B2) (E) (E) (A1) (B1) (A2) (E) (E) Virtual (B1) (A1) (B2) (E) (E) (E) (E) (A2) (A1) (B2) (E) (E) (B2) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (B2) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (A2) (A1) (A1) (E) (E) (B2) (E) (E) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (B2) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (B2) (E) (E) (A1) (E) (E) (B2) (B2) (A1) (A1) (E) (E) (B2) (A1) (B1) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (A2) (E) (E) (B1) (E) (E) (B1) (A1) (A1) (A2) (E) (E) (B2) (E) (E) (B2) (B2) (E) (E) (A1) (A2) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (A2) (B1) (E) (E) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (B2) (E) (E) (A1) (A1) (B2) (A2) (A1) (E) (E) (B2) (E) (E) (B2) (E) (E) (B1) (A1) (A2) (E) (E) (A1) (E) (E) (B1) (B2) (E) (E) (A1) (E) (E) (B2) (A2) (A1) (B2) (E) (E) (A1) (B2) (E) (E) (B2) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (B1) (A2) (E) (E) (B2) (E) (E) (A1) (E) (E) (B1) (B2) (A2) (A1) (B2) (E) (E) (B1) (A2) (A1) (E) (E) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (E) (E) (B2) (B1) (A1) (A2) (B1) (E) (E) (E) (E) (B2) (A2) (E) (E) (B1) (E) (E) (B2) (A1) (E) (E) (A2) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B1) (A2) (B2) (B1) (A1) (A2) (E) (E) (B2) (E) (E) (E) (E) (B2) (A1) (A1) (B2) (E) (E) (A1) (B1) (A2) (E) (E) (B1) (E) (E) (A2) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B1) (B2) (A1) (B2) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B2) (B2) (A1) (A1) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (B2) (E) (E) (A1) (B2) (E) (E) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.55272 -10.55225 -10.54390 -10.54390 -10.54374 Alpha occ. eigenvalues -- -10.54374 -10.54278 -10.54277 -10.54269 -10.54269 Alpha occ. eigenvalues -- -10.54218 -10.54218 -0.97983 -0.95674 -0.87927 Alpha occ. eigenvalues -- -0.84638 -0.84638 -0.81925 -0.71027 -0.69215 Alpha occ. eigenvalues -- -0.69215 -0.66072 -0.60992 -0.58040 -0.53770 Alpha occ. eigenvalues -- -0.52626 -0.52626 -0.51604 -0.49026 -0.49026 Alpha occ. eigenvalues -- -0.48666 -0.43988 -0.43988 -0.43257 -0.40542 Alpha occ. eigenvalues -- -0.40542 -0.39082 -0.31396 -0.30680 -0.30576 Alpha occ. eigenvalues -- -0.30576 Alpha virt. eigenvalues -- 0.00400 0.00919 0.01699 0.01702 0.01702 Alpha virt. eigenvalues -- 0.03050 0.03050 0.03170 0.03407 0.04363 Alpha virt. eigenvalues -- 0.04856 0.04856 0.05914 0.06424 0.07941 Alpha virt. eigenvalues -- 0.07941 0.08737 0.09979 0.10262 0.10643 Alpha virt. eigenvalues -- 0.10643 0.11171 0.12934 0.12934 0.14112 Alpha virt. eigenvalues -- 0.14112 0.14157 0.14896 0.15560 0.15935 Alpha virt. eigenvalues -- 0.15935 0.17564 0.17584 0.18290 0.18290 Alpha virt. eigenvalues -- 0.18903 0.19548 0.20294 0.21140 0.21693 Alpha virt. eigenvalues -- 0.21693 0.21741 0.21760 0.21760 0.22387 Alpha virt. eigenvalues -- 0.22859 0.22859 0.23327 0.24320 0.24414 Alpha virt. eigenvalues -- 0.24414 0.25422 0.26204 0.26204 0.26653 Alpha virt. eigenvalues -- 0.26830 0.27965 0.28618 0.28618 0.28896 Alpha virt. eigenvalues -- 0.29255 0.30174 0.30174 0.30924 0.33891 Alpha virt. eigenvalues -- 0.35765 0.35765 0.36346 0.38256 0.38256 Alpha virt. eigenvalues -- 0.41139 0.41953 0.42776 0.47932 0.52325 Alpha virt. eigenvalues -- 0.52325 0.53050 0.53849 0.54164 0.54455 Alpha virt. eigenvalues -- 0.54455 0.54911 0.56197 0.56197 0.56261 Alpha virt. eigenvalues -- 0.57731 0.57948 0.57948 0.58248 0.60904 Alpha virt. eigenvalues -- 0.60904 0.61054 0.65085 0.65085 0.66571 Alpha virt. eigenvalues -- 0.66600 0.67212 0.67762 0.67944 0.67944 Alpha virt. eigenvalues -- 0.67978 0.68723 0.68723 0.70011 0.71367 Alpha virt. eigenvalues -- 0.72666 0.72666 0.73279 0.73874 0.74632 Alpha virt. eigenvalues -- 0.74632 0.75320 0.76828 0.76982 0.78118 Alpha virt. eigenvalues -- 0.78118 0.80447 0.81099 0.81104 0.82880 Alpha virt. eigenvalues -- 0.82880 0.83803 0.84109 0.85089 0.85089 Alpha virt. eigenvalues -- 0.85414 0.85872 0.86026 0.86026 0.87910 Alpha virt. eigenvalues -- 0.88964 0.88988 0.88988 0.89326 0.91270 Alpha virt. eigenvalues -- 0.93682 0.95112 0.99649 0.99972 0.99972 Alpha virt. eigenvalues -- 1.03946 1.04148 1.04148 1.05365 1.07202 Alpha virt. eigenvalues -- 1.07202 1.13315 1.16203 1.16507 1.16719 Alpha virt. eigenvalues -- 1.16719 1.23116 1.24957 1.24957 1.25854 Alpha virt. eigenvalues -- 1.26658 1.30910 1.30910 1.31370 1.34775 Alpha virt. eigenvalues -- 1.34775 1.34802 1.37498 1.37682 1.38564 Alpha virt. eigenvalues -- 1.38842 1.38842 1.39241 1.42536 1.42835 Alpha virt. eigenvalues -- 1.42835 1.45067 1.48363 1.48363 1.50394 Alpha virt. eigenvalues -- 1.52428 1.54729 1.55957 1.55957 1.59243 Alpha virt. eigenvalues -- 1.60068 1.60068 1.63185 1.64576 1.67178 Alpha virt. eigenvalues -- 1.67212 1.67212 1.69395 1.71753 1.71753 Alpha virt. eigenvalues -- 1.72960 1.79689 1.79689 1.81632 1.82081 Alpha virt. eigenvalues -- 1.83260 1.86447 1.90587 1.98230 1.98230 Alpha virt. eigenvalues -- 2.01947 2.04531 2.05168 2.15525 2.15525 Alpha virt. eigenvalues -- 2.25227 2.25227 2.28139 2.28964 2.37204 Alpha virt. eigenvalues -- 2.38404 2.39348 2.39348 2.49993 2.49993 Alpha virt. eigenvalues -- 2.63017 2.63373 2.68191 2.68297 2.68297 Alpha virt. eigenvalues -- 2.70115 2.76747 2.77337 2.77337 2.78221 Alpha virt. eigenvalues -- 2.78711 2.78711 2.79297 2.80004 2.80004 Alpha virt. eigenvalues -- 2.81193 2.85421 2.86779 2.90797 2.90925 Alpha virt. eigenvalues -- 2.91730 2.91730 2.97456 2.97456 2.98109 Alpha virt. eigenvalues -- 2.99419 3.02045 3.02045 3.03577 3.12040 Alpha virt. eigenvalues -- 3.12040 3.12138 3.15523 3.18302 3.18302 Alpha virt. eigenvalues -- 3.18332 3.19798 3.19798 3.20694 3.24705 Alpha virt. eigenvalues -- 3.25313 3.25313 3.28215 3.28361 3.28361 Alpha virt. eigenvalues -- 3.29987 3.30998 3.31724 3.32542 3.33742 Alpha virt. eigenvalues -- 3.36094 3.37723 3.37723 3.38745 3.45288 Alpha virt. eigenvalues -- 3.45288 3.46282 3.46282 3.48492 3.49376 Alpha virt. eigenvalues -- 3.51605 3.55890 3.56050 3.56050 3.56818 Alpha virt. eigenvalues -- 3.57746 3.57848 3.59937 3.59937 3.61517 Alpha virt. eigenvalues -- 3.63228 3.63228 3.66374 3.68072 3.68072 Alpha virt. eigenvalues -- 3.69581 3.71373 3.71373 3.76026 3.76350 Alpha virt. eigenvalues -- 3.78818 3.78818 3.78881 3.79475 3.82387 Alpha virt. eigenvalues -- 3.85724 3.89108 3.90808 3.91561 3.91561 Alpha virt. eigenvalues -- 3.92357 3.92934 3.95537 3.95537 3.96855 Alpha virt. eigenvalues -- 3.99416 4.01063 4.01063 4.01424 4.08222 Alpha virt. eigenvalues -- 4.08222 4.10411 4.16021 4.20716 4.37485 Alpha virt. eigenvalues -- 4.52590 4.52590 4.58954 4.61441 4.73074 Alpha virt. eigenvalues -- 4.79791 4.83012 4.83012 5.01477 5.30289 Alpha virt. eigenvalues -- 5.30289 23.73633 23.82502 24.02829 24.08740 Alpha virt. eigenvalues -- 24.08740 24.13450 24.16535 24.17739 24.17739 Alpha virt. eigenvalues -- 24.19910 24.21813 24.41893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.296563 0.755638 0.071466 -0.587259 -0.026934 -0.175668 2 C 0.755638 5.129233 0.755638 -0.255522 -0.436771 -0.255522 3 C 0.071466 0.755638 6.296563 -0.175668 -0.026934 -0.587259 4 C -0.587259 -0.255522 -0.175668 6.671080 0.040670 -0.410711 5 C -0.026934 -0.436771 -0.026934 0.040670 8.192110 0.040670 6 C -0.175668 -0.255522 -0.587259 -0.410711 0.040670 6.671080 7 H -0.062215 0.007603 -0.010649 0.031223 -0.014095 0.364452 8 C -0.425534 -0.036147 -0.425534 0.366416 -2.321628 0.366416 9 C 0.039709 0.020350 0.039709 0.088883 0.366416 0.088883 10 C 0.014628 0.001875 0.014628 0.039709 -0.425534 0.039709 11 C 0.001875 0.001170 0.001875 0.020350 -0.036147 0.020350 12 C 0.014628 0.001875 0.014628 0.039709 -0.425534 0.039709 13 C 0.039709 0.020350 0.039709 0.088883 0.366416 0.088883 14 H 0.002013 -0.001461 0.002013 -0.013493 0.064604 -0.013493 15 H -0.000248 0.000048 -0.000248 0.000100 0.000279 0.000100 16 H -0.000009 0.000004 -0.000009 -0.000010 0.006442 -0.000010 17 H -0.000248 0.000048 -0.000248 0.000100 0.000279 0.000100 18 H 0.002013 -0.001461 0.002013 -0.013493 0.064604 -0.013493 19 H -0.010649 0.007603 -0.062215 0.364452 -0.014095 0.031223 20 H 0.012680 -0.027961 0.375453 -0.023212 0.017498 -0.010913 21 H -0.047389 0.399084 -0.047389 0.019197 -0.005243 0.019197 22 H 0.375453 -0.027961 0.012680 -0.010913 0.017498 -0.023212 7 8 9 10 11 12 1 C -0.062215 -0.425534 0.039709 0.014628 0.001875 0.014628 2 C 0.007603 -0.036147 0.020350 0.001875 0.001170 0.001875 3 C -0.010649 -0.425534 0.039709 0.014628 0.001875 0.014628 4 C 0.031223 0.366416 0.088883 0.039709 0.020350 0.039709 5 C -0.014095 -2.321628 0.366416 -0.425534 -0.036147 -0.425534 6 C 0.364452 0.366416 0.088883 0.039709 0.020350 0.039709 7 H 0.512551 0.064604 -0.013493 0.002013 -0.001461 0.002013 8 C 0.064604 8.192110 0.040670 -0.026934 -0.436771 -0.026934 9 C -0.013493 0.040670 6.671080 -0.175668 -0.255522 -0.587259 10 C 0.002013 -0.026934 -0.175668 6.296563 0.755638 0.071466 11 C -0.001461 -0.436771 -0.255522 0.755638 5.129233 0.755638 12 C 0.002013 -0.026934 -0.587259 0.071466 0.755638 6.296563 13 C -0.013493 0.040670 -0.410711 -0.587259 -0.255522 -0.175668 14 H 0.000468 -0.014095 0.031223 -0.010649 0.007603 -0.062215 15 H 0.000007 0.017498 -0.010913 0.012680 -0.027961 0.375453 16 H -0.000001 -0.005243 0.019197 -0.047389 0.399084 -0.047389 17 H 0.000007 0.017498 -0.023212 0.375453 -0.027961 0.012680 18 H 0.000468 -0.014095 0.364452 -0.062215 0.007603 -0.010649 19 H -0.000340 0.064604 -0.013493 0.002013 -0.001461 0.002013 20 H 0.000067 0.000279 0.000100 -0.000248 0.000048 -0.000248 21 H -0.000289 0.006442 -0.000010 -0.000009 0.000004 -0.000009 22 H -0.004536 0.000279 0.000100 -0.000248 0.000048 -0.000248 13 14 15 16 17 18 1 C 0.039709 0.002013 -0.000248 -0.000009 -0.000248 0.002013 2 C 0.020350 -0.001461 0.000048 0.000004 0.000048 -0.001461 3 C 0.039709 0.002013 -0.000248 -0.000009 -0.000248 0.002013 4 C 0.088883 -0.013493 0.000100 -0.000010 0.000100 -0.013493 5 C 0.366416 0.064604 0.000279 0.006442 0.000279 0.064604 6 C 0.088883 -0.013493 0.000100 -0.000010 0.000100 -0.013493 7 H -0.013493 0.000468 0.000007 -0.000001 0.000007 0.000468 8 C 0.040670 -0.014095 0.017498 -0.005243 0.017498 -0.014095 9 C -0.410711 0.031223 -0.010913 0.019197 -0.023212 0.364452 10 C -0.587259 -0.010649 0.012680 -0.047389 0.375453 -0.062215 11 C -0.255522 0.007603 -0.027961 0.399084 -0.027961 0.007603 12 C -0.175668 -0.062215 0.375453 -0.047389 0.012680 -0.010649 13 C 6.671080 0.364452 -0.023212 0.019197 -0.010913 0.031223 14 H 0.364452 0.512551 -0.004536 -0.000289 0.000067 -0.000340 15 H -0.023212 -0.004536 0.540738 -0.004667 -0.000295 0.000067 16 H 0.019197 -0.000289 -0.004667 0.542748 -0.004667 -0.000289 17 H -0.010913 0.000067 -0.000295 -0.004667 0.540738 -0.004536 18 H 0.031223 -0.000340 0.000067 -0.000289 -0.004536 0.512551 19 H -0.013493 0.000468 0.000007 -0.000001 0.000007 0.000468 20 H 0.000100 0.000007 0.000000 0.000000 0.000000 0.000007 21 H -0.000010 -0.000001 0.000000 0.000000 0.000000 -0.000001 22 H 0.000100 0.000007 0.000000 0.000000 0.000000 0.000007 19 20 21 22 1 C -0.010649 0.012680 -0.047389 0.375453 2 C 0.007603 -0.027961 0.399084 -0.027961 3 C -0.062215 0.375453 -0.047389 0.012680 4 C 0.364452 -0.023212 0.019197 -0.010913 5 C -0.014095 0.017498 -0.005243 0.017498 6 C 0.031223 -0.010913 0.019197 -0.023212 7 H -0.000340 0.000067 -0.000289 -0.004536 8 C 0.064604 0.000279 0.006442 0.000279 9 C -0.013493 0.000100 -0.000010 0.000100 10 C 0.002013 -0.000248 -0.000009 -0.000248 11 C -0.001461 0.000048 0.000004 0.000048 12 C 0.002013 -0.000248 -0.000009 -0.000248 13 C -0.013493 0.000100 -0.000010 0.000100 14 H 0.000468 0.000007 -0.000001 0.000007 15 H 0.000007 0.000000 0.000000 0.000000 16 H -0.000001 0.000000 0.000000 0.000000 17 H 0.000007 0.000000 0.000000 0.000000 18 H 0.000468 0.000007 -0.000001 0.000007 19 H 0.512551 -0.004536 -0.000289 0.000067 20 H -0.004536 0.540738 -0.004667 -0.000295 21 H -0.000289 -0.004667 0.542748 -0.004667 22 H 0.000067 -0.000295 -0.004667 0.540738 Mulliken charges: 1 1 C -0.290222 2 C -0.057710 3 C -0.290222 4 C -0.280490 5 C 0.555430 6 C -0.280490 7 H 0.135098 8 C 0.555430 9 C -0.280490 10 C -0.290222 11 C -0.057710 12 C -0.290222 13 C -0.280490 14 H 0.135098 15 H 0.125102 16 H 0.123304 17 H 0.125102 18 H 0.135098 19 H 0.135098 20 H 0.125102 21 H 0.123304 22 H 0.125102 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.165120 2 C 0.065594 3 C -0.165120 4 C -0.145392 5 C 0.555430 6 C -0.145392 8 C 0.555430 9 C -0.145392 10 C -0.165120 11 C 0.065594 12 C -0.165120 13 C -0.145392 Electronic spatial extent (au): = 2286.7637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.7776 YY= -69.7776 ZZ= -62.1681 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5365 YY= -2.5365 ZZ= 5.0730 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -18.6806 XZZ= 0.0000 YZZ= 0.0000 YYZ= 18.6806 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -315.2958 YYYY= -315.2958 ZZZZ= -2292.4065 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -127.8258 XXZZ= -485.0355 YYZZ= -485.0355 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.010689795257D+02 E-N=-2.276408018456D+03 KE= 4.613872183979D+02 Symmetry A1 KE= 2.921916167262D+02 Symmetry A2 KE= 4.367924560955D+00 Symmetry B1 KE= 8.241383855535D+01 Symmetry B2 KE= 8.241383855535D+01 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 C,8,B8,5,A7,6,D6,0 C,9,B9,8,A8,5,D7,0 C,10,B10,9,A9,8,D8,0 C,11,B11,10,A10,9,D9,0 C,12,B12,11,A11,10,D10,0 H,13,B13,12,A12,11,D11,0 H,12,B14,11,A13,10,D12,0 H,11,B15,10,A14,9,D13,0 H,10,B16,9,A15,8,D14,0 H,9,B17,8,A16,5,D15,0 H,4,B18,5,A17,6,D16,0 H,3,B19,4,A18,5,D17,0 H,2,B20,1,A19,6,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.38851076 B2=1.38851076 B3=1.3887357 B4=1.39331437 B5=1.3887357 B6=1.08375433 B7=1.48939847 B8=1.39331437 B9=1.3887357 B10=1.38851076 B11=1.38851076 B12=1.3887357 B13=1.08375433 B14=1.08290701 B15=1.08264834 B16=1.08290701 B17=1.08375433 B18=1.08375433 B19=1.08290701 B20=1.08264834 B21=1.08290701 A1=119.74691484 A2=120.1180216 A3=120.49048718 A4=120.1180216 A5=120.3339571 A6=120.48196621 A7=120.48196621 A8=120.49048718 A9=120.1180216 A10=119.74691484 A11=120.1180216 A12=120.3339571 A13=120.07929572 A14=120.12654258 A15=119.80268268 A16=119.17555572 A17=119.17555572 A18=119.80268268 A19=120.12654258 A20=120.07929572 D1=0. D2=0. D3=0. D4=180. D5=180. D6=-90. D7=180. D8=0. D9=0. D10=0. D11=180. D12=180. D13=180. D14=180. D15=0. D16=180. D17=180. D18=180. D19=180. 1\1\GINC-COMPUTE-0-3\FTS\RM062X\6-311+G(2d,p)\C12H10\ZDANOVSKAIA\23-Ma y-2017\0\\#N M062X/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=C onnectivity FREQ\\Biphenyl (90 ° Dihedral)\\0,1\C,-0.0937296808,0.0 0000001,-0.0057305773\C,-0.0741159109,0.0000000097,1.382641645\C,1.141 0360607,0.0000000097,2.0544807729\C,2.3321079534,0.0000000101,1.340383 7283\C,2.3210689543,0.0000000104,-0.0528869068\C,1.097554559,0.0000000 104,-0.7194733201\H,1.0863298343,0.0000000107,-1.8031695173\C,3.598589 8037,0.0000000108,-0.8185554284\C,4.2048275019,-1.2007427949,-1.181897 5395\C,5.3960055682,-1.2009493261,-1.8958174333\C,5.9937746689,0.00000 00115,-2.2540839802\C,5.3960055679,1.2009493487,-1.8958174327\C,4.2048 275016,1.2007428168,-1.1818975389\H,3.7352325509,2.1360458479,-0.90045 0804\H,5.8575405362,2.1407134728,-2.1724335026\H,6.9224085084,0.000000 0118,-2.8106507864\H,5.8575405368,-2.1407134499,-2.1724335037\H,3.7352 325515,-2.1360458262,-0.9004508051\H,3.2825225792,0.0000000101,1.86118 6456\H,1.1626141217,0.0000000094,3.1371727759\H,-1.0027497504,0.000000 0094,1.9392084512\H,-1.0383776787,0.00000001,-0.5351904398\\Version=EM 64L-G09RevD.01\State=1-A1\HF=-463.2278\RMSD=2.559e-09\RMSF=1.317e-04\D ipole=0.,0.,0.\Quadrupole=2.2765183,-1.8858335,-0.3906848,0.,-2.494661 2,0.\PG=D02D [C2(H1C1C1.C1C1H1),2SGD(C4H4)]\\@ A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 24 minutes 18.0 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Tue May 23 11:55:32 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124560/Gau-2334.chk" --------------------------- Biphenyl (90 ° Dihedral) --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0937296809,0.0000000001,-0.0057305781 C,0,-0.074115911,-0.0000000003,1.3826416442 C,0,1.1410360606,-0.0000000003,2.0544807721 C,0,2.3321079533,0.0000000001,1.3403837274 C,0,2.3210689542,0.0000000004,-0.0528869076 C,0,1.0975545589,0.0000000004,-0.7194733209 H,0,1.0863298342,0.0000000007,-1.8031695181 C,0,3.5985898035,0.0000000008,-0.8185554292 C,0,4.2048275018,-1.2007428049,-1.1818975404 C,0,5.3960055681,-1.2009493361,-1.8958174341 C,0,5.9937746687,0.0000000015,-2.254083981 C,0,5.3960055677,1.2009493387,-1.8958174335 C,0,4.2048275015,1.2007428068,-1.1818975398 H,0,3.7352325508,2.1360458379,-0.9004508048 H,0,5.8575405361,2.1407134628,-2.1724335035 H,0,6.9224085082,0.0000000018,-2.8106507872 H,0,5.8575405367,-2.1407134598,-2.1724335045 H,0,3.7352325514,-2.1360458362,-0.9004508059 H,0,3.2825225791,0.0000000001,1.8611864552 H,0,1.1626141216,-0.0000000006,3.1371727751 H,0,-1.0027497505,-0.0000000006,1.9392084504 H,0,-1.0383776788,0.0000000001,-0.5351904407 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3887 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0829 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3885 calculate D2E/DX2 analytically ! ! R5 R(2,21) 1.0826 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3887 calculate D2E/DX2 analytically ! ! R7 R(3,20) 1.0829 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3933 calculate D2E/DX2 analytically ! ! R9 R(4,19) 1.0838 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4894 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0838 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3933 calculate D2E/DX2 analytically ! ! R14 R(8,13) 1.3933 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.3887 calculate D2E/DX2 analytically ! ! R16 R(9,18) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3885 calculate D2E/DX2 analytically ! ! R18 R(10,17) 1.0829 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3885 calculate D2E/DX2 analytically ! ! R20 R(11,16) 1.0826 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.3887 calculate D2E/DX2 analytically ! ! R22 R(12,15) 1.0829 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.0838 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.118 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 120.0793 calculate D2E/DX2 analytically ! ! A3 A(6,1,22) 119.8027 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.7469 calculate D2E/DX2 analytically ! ! A5 A(1,2,21) 120.1265 calculate D2E/DX2 analytically ! ! A6 A(3,2,21) 120.1265 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.118 calculate D2E/DX2 analytically ! ! A8 A(2,3,20) 120.0793 calculate D2E/DX2 analytically ! ! A9 A(4,3,20) 119.8027 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4905 calculate D2E/DX2 analytically ! ! A11 A(3,4,19) 120.334 calculate D2E/DX2 analytically ! ! A12 A(5,4,19) 119.1756 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.0361 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.482 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.482 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4905 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.334 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.1756 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 120.482 calculate D2E/DX2 analytically ! ! A20 A(5,8,13) 120.482 calculate D2E/DX2 analytically ! ! A21 A(9,8,13) 119.0361 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 120.4905 calculate D2E/DX2 analytically ! ! A23 A(8,9,18) 119.1756 calculate D2E/DX2 analytically ! ! A24 A(10,9,18) 120.334 calculate D2E/DX2 analytically ! ! A25 A(9,10,11) 120.118 calculate D2E/DX2 analytically ! ! A26 A(9,10,17) 119.8027 calculate D2E/DX2 analytically ! ! A27 A(11,10,17) 120.0793 calculate D2E/DX2 analytically ! ! A28 A(10,11,12) 119.7469 calculate D2E/DX2 analytically ! ! A29 A(10,11,16) 120.1265 calculate D2E/DX2 analytically ! ! A30 A(12,11,16) 120.1265 calculate D2E/DX2 analytically ! ! A31 A(11,12,13) 120.118 calculate D2E/DX2 analytically ! ! A32 A(11,12,15) 120.0793 calculate D2E/DX2 analytically ! ! A33 A(13,12,15) 119.8027 calculate D2E/DX2 analytically ! ! A34 A(8,13,12) 120.4905 calculate D2E/DX2 analytically ! ! A35 A(8,13,14) 119.1756 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 120.334 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,21) 180.0 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,21) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(22,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(22,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,20) 180.0 calculate D2E/DX2 analytically ! ! D11 D(21,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(21,2,3,20) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,19) 180.0 calculate D2E/DX2 analytically ! ! D15 D(20,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(20,3,4,19) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(19,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(19,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 90.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,13) -90.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) -90.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,13) 90.0 calculate D2E/DX2 analytically ! ! D29 D(5,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D30 D(5,8,9,18) 0.0 calculate D2E/DX2 analytically ! ! D31 D(13,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D32 D(13,8,9,18) 180.0 calculate D2E/DX2 analytically ! ! D33 D(5,8,13,12) 180.0 calculate D2E/DX2 analytically ! ! D34 D(5,8,13,14) 0.0 calculate D2E/DX2 analytically ! ! D35 D(9,8,13,12) 0.0 calculate D2E/DX2 analytically ! ! D36 D(9,8,13,14) 180.0 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,17) 180.0 calculate D2E/DX2 analytically ! ! D39 D(18,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D40 D(18,9,10,17) 0.0 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,12) 0.0 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,16) 180.0 calculate D2E/DX2 analytically ! ! D43 D(17,10,11,12) 180.0 calculate D2E/DX2 analytically ! ! D44 D(17,10,11,16) 0.0 calculate D2E/DX2 analytically ! ! D45 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D46 D(10,11,12,15) 180.0 calculate D2E/DX2 analytically ! ! D47 D(16,11,12,13) 180.0 calculate D2E/DX2 analytically ! ! D48 D(16,11,12,15) 0.0 calculate D2E/DX2 analytically ! ! D49 D(11,12,13,8) 0.0 calculate D2E/DX2 analytically ! ! D50 D(11,12,13,14) -180.0 calculate D2E/DX2 analytically ! ! D51 D(15,12,13,8) 180.0 calculate D2E/DX2 analytically ! ! D52 D(15,12,13,14) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093730 0.000000 -0.005731 2 6 0 -0.074116 0.000000 1.382642 3 6 0 1.141036 0.000000 2.054481 4 6 0 2.332108 0.000000 1.340384 5 6 0 2.321069 0.000000 -0.052887 6 6 0 1.097555 0.000000 -0.719473 7 1 0 1.086330 0.000000 -1.803170 8 6 0 3.598590 0.000000 -0.818555 9 6 0 4.204828 -1.200743 -1.181898 10 6 0 5.396006 -1.200949 -1.895817 11 6 0 5.993775 0.000000 -2.254084 12 6 0 5.396006 1.200949 -1.895817 13 6 0 4.204828 1.200743 -1.181898 14 1 0 3.735233 2.136046 -0.900451 15 1 0 5.857541 2.140713 -2.172434 16 1 0 6.922409 0.000000 -2.810651 17 1 0 5.857541 -2.140713 -2.172434 18 1 0 3.735233 -2.136046 -0.900451 19 1 0 3.282523 0.000000 1.861186 20 1 0 1.162614 0.000000 3.137173 21 1 0 -1.002750 0.000000 1.939208 22 1 0 -1.038378 0.000000 -0.535190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388511 0.000000 3 C 2.401899 1.388511 0.000000 4 C 2.774295 2.406595 1.388736 0.000000 5 C 2.415259 2.792428 2.415259 1.393314 0.000000 6 C 1.388736 2.406595 2.774295 2.401486 1.393314 7 H 2.150192 3.390579 3.858038 3.381404 2.141978 8 C 3.780728 4.281826 3.780728 2.502997 1.489398 9 C 4.615490 5.131082 4.615490 3.363148 2.502997 10 C 5.928904 6.489438 5.928904 4.615490 3.780728 11 C 6.489438 7.074254 6.489438 5.131082 4.281826 12 C 5.928904 6.489438 5.928904 4.615490 3.780728 13 C 4.615490 5.131082 4.615490 3.363148 2.502997 14 H 4.474837 4.928117 4.474837 3.398940 2.698317 15 H 6.685422 7.239182 6.685422 5.417676 4.645618 16 H 7.556042 8.156902 7.556042 6.188857 5.364475 17 H 6.685422 7.239182 6.685422 5.417676 4.645618 18 H 4.474837 4.928117 4.474837 3.398940 2.698317 19 H 3.858038 3.390579 2.150192 1.083754 2.141978 20 H 3.384707 2.146597 1.082907 2.143867 3.393891 21 H 2.146883 1.082648 2.146883 3.388195 3.875076 22 H 1.082907 2.146597 3.384707 3.857195 3.393891 6 7 8 9 10 6 C 0.000000 7 H 1.083754 0.000000 8 C 2.502997 2.698317 0.000000 9 C 3.363148 3.398940 1.393314 0.000000 10 C 4.615490 4.474837 2.415259 1.388736 0.000000 11 C 5.131082 4.928117 2.792428 2.406595 1.388511 12 C 4.615490 4.474837 2.415259 2.774295 2.401899 13 C 3.363148 3.398940 1.393314 2.401486 2.774295 14 H 3.398940 3.520551 2.141978 3.381404 3.858038 15 H 5.417676 5.242467 3.393891 3.857195 3.384707 16 H 6.188857 5.922401 3.875076 3.388195 2.146883 17 H 5.417676 5.242467 3.393891 2.143867 1.082907 18 H 3.398940 3.520551 2.141978 1.083754 2.150192 19 H 3.381404 4.272092 2.698317 3.398940 4.474837 20 H 3.857195 4.940931 4.645618 5.417676 6.685422 21 H 3.388195 4.285983 5.364475 6.188857 7.556042 22 H 2.143867 2.474298 4.645618 5.417676 6.685422 11 12 13 14 15 11 C 0.000000 12 C 1.388511 0.000000 13 C 2.406595 1.388736 0.000000 14 H 3.390579 2.150192 1.083754 0.000000 15 H 2.146597 1.082907 2.143867 2.474298 0.000000 16 H 1.082648 2.146883 3.388195 4.285983 2.474655 17 H 2.146597 3.384707 3.857195 4.940931 4.281427 18 H 3.390579 3.858038 3.381404 4.272092 4.940931 19 H 4.928117 4.474837 3.398940 3.520551 5.242467 20 H 7.239182 6.685422 5.417676 5.242467 7.403844 21 H 8.156902 7.556042 6.188857 5.922401 8.279604 22 H 7.239182 6.685422 5.417676 5.242467 7.403844 16 17 18 19 20 16 H 0.000000 17 H 2.474655 0.000000 18 H 4.285983 2.474298 0.000000 19 H 5.922401 5.242467 3.520551 0.000000 20 H 8.279604 7.403844 5.242467 2.474298 0.000000 21 H 9.239551 8.279604 5.922401 4.285983 2.474655 22 H 8.279604 7.403844 5.242467 4.940931 4.281427 21 22 21 H 0.000000 22 H 2.474655 0.000000 Stoichiometry C12H10 Framework group D2D[C2(HCC.CCH),2SGD(C4H4)] Deg. of freedom 11 Full point group D2D NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.200949 2.840218 2 6 0 0.000000 0.000000 3.537127 3 6 0 0.000000 -1.200949 2.840218 4 6 0 0.000000 -1.200743 1.451482 5 6 0 0.000000 0.000000 0.744699 6 6 0 0.000000 1.200743 1.451482 7 1 0 0.000000 2.136046 0.904004 8 6 0 0.000000 0.000000 -0.744699 9 6 0 -1.200743 0.000000 -1.451482 10 6 0 -1.200949 0.000000 -2.840218 11 6 0 0.000000 0.000000 -3.537127 12 6 0 1.200949 0.000000 -2.840218 13 6 0 1.200743 0.000000 -1.451482 14 1 0 2.136046 0.000000 -0.904004 15 1 0 2.140713 0.000000 -3.378298 16 1 0 0.000000 0.000000 -4.619775 17 1 0 -2.140713 0.000000 -3.378298 18 1 0 -2.136046 0.000000 -0.904004 19 1 0 0.000000 -2.136046 0.904004 20 1 0 0.000000 -2.140713 3.378298 21 1 0 0.000000 0.000000 4.619775 22 1 0 0.000000 2.140713 3.378298 --------------------------------------------------------------------- Rotational constants (GHZ): 2.8828944 0.5147013 0.5147013 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 172 symmetry adapted cartesian basis functions of A1 symmetry. There are 44 symmetry adapted cartesian basis functions of A2 symmetry. There are 96 symmetry adapted cartesian basis functions of B1 symmetry. There are 96 symmetry adapted cartesian basis functions of B2 symmetry. There are 156 symmetry adapted basis functions of A1 symmetry. There are 44 symmetry adapted basis functions of A2 symmetry. There are 92 symmetry adapted basis functions of B1 symmetry. There are 92 symmetry adapted basis functions of B2 symmetry. 384 basis functions, 584 primitive gaussians, 408 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 601.0689795257 Hartrees. NAtoms= 22 NActive= 22 NUniq= 7 SFac= 4.00D+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= 384 RedAO= T EigKep= 1.31D-06 NBF= 156 44 92 92 NBsUse= 384 1.00D-06 EigRej= -1.00D+00 NBFU= 156 44 92 92 Initial guess from the checkpoint file: "/scratch/webmo-13362/124560/Gau-2334.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (E) (E) (B2) (E) (E) (A1) (B1) (A2) (E) (E) Virtual (B1) (A1) (B2) (E) (E) (E) (E) (A2) (A1) (B2) (E) (E) (B2) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (B2) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (A2) (A1) (A1) (E) (E) (B2) (E) (E) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (B2) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (B2) (E) (E) (A1) (E) (E) (B2) (B2) (A1) (A1) (E) (E) (B2) (A1) (B1) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (A2) (E) (E) (B1) (E) (E) (B1) (A1) (A1) (A2) (E) (E) (B2) (E) (E) (B2) (B2) (E) (E) (A1) (A2) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (A2) (B1) (E) (E) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (B2) (E) (E) (A1) (A1) (B2) (A2) (A1) (E) (E) (B2) (E) (E) (B2) (E) (E) (B1) (A1) (A2) (E) (E) (A1) (E) (E) (B1) (B2) (E) (E) (A1) (E) (E) (B2) (A2) (A1) (B2) (E) (E) (A1) (B2) (E) (E) (B2) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (B1) (A2) (E) (E) (B2) (E) (E) (A1) (E) (E) (B1) (B2) (A2) (A1) (B2) (E) (E) (B1) (A2) (A1) (E) (E) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (E) (E) (B2) (B1) (A1) (A2) (B1) (E) (E) (E) (E) (B2) (A2) (E) (E) (B1) (E) (E) (B2) (A1) (E) (E) (A2) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B1) (A2) (B2) (B1) (A1) (A2) (E) (E) (B2) (E) (E) (E) (E) (B2) (A1) (A1) (B2) (E) (E) (A1) (B1) (A2) (E) (E) (B1) (E) (E) (A2) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B1) (B2) (A1) (B2) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B2) (B2) (A1) (A1) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (B2) (E) (E) (A1) (B2) (E) (E) (B2) (A1) (A1) 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(RM062X) = -463.227800001 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 384 NBasis= 384 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 384 NOA= 41 NOB= 41 NVA= 343 NVB= 343 **** Warning!!: The largest alpha MO coefficient is 0.25712957D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 5.86D-14 4.17D-09 XBig12= 1.20D+02 5.21D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 5.86D-14 4.17D-09 XBig12= 1.78D+01 7.96D-01. 24 vectors produced by pass 2 Test12= 5.86D-14 4.17D-09 XBig12= 1.90D+00 2.38D-01. 24 vectors produced by pass 3 Test12= 5.86D-14 4.17D-09 XBig12= 4.73D-02 2.23D-02. 24 vectors produced by pass 4 Test12= 5.86D-14 4.17D-09 XBig12= 1.48D-03 5.46D-03. 24 vectors produced by pass 5 Test12= 5.86D-14 4.17D-09 XBig12= 1.28D-05 3.74D-04. 24 vectors produced by pass 6 Test12= 5.86D-14 4.17D-09 XBig12= 1.07D-07 3.97D-05. 20 vectors produced by pass 7 Test12= 5.86D-14 4.17D-09 XBig12= 9.50D-10 3.95D-06. 8 vectors produced by pass 8 Test12= 5.86D-14 4.17D-09 XBig12= 8.98D-12 4.49D-07. 7 vectors produced by pass 9 Test12= 5.86D-14 4.17D-09 XBig12= 5.36D-13 1.77D-07. 7 vectors produced by pass 10 Test12= 5.86D-14 4.17D-09 XBig12= 1.18D-13 6.58D-08. 7 vectors produced by pass 11 Test12= 5.86D-14 4.17D-09 XBig12= 1.53D-14 3.03D-08. 7 vectors produced by pass 12 Test12= 5.86D-14 4.17D-09 XBig12= 4.67D-15 1.20D-08. 7 vectors produced by pass 13 Test12= 5.86D-14 4.17D-09 XBig12= 2.23D-15 7.02D-09. 6 vectors produced by pass 14 Test12= 5.86D-14 4.17D-09 XBig12= 2.31D-15 7.50D-09. 6 vectors produced by pass 15 Test12= 5.86D-14 4.17D-09 XBig12= 4.73D-15 9.98D-09. 6 vectors produced by pass 16 Test12= 5.86D-14 4.17D-09 XBig12= 7.51D-15 1.37D-08. 6 vectors produced by pass 17 Test12= 5.86D-14 4.17D-09 XBig12= 3.11D-15 8.08D-09. 6 vectors produced by pass 18 Test12= 5.86D-14 4.17D-09 XBig12= 1.78D-15 5.49D-09. 6 vectors produced by pass 19 Test12= 5.86D-14 4.17D-09 XBig12= 2.35D-15 6.34D-09. 6 vectors produced by pass 20 Test12= 5.86D-14 4.17D-09 XBig12= 4.34D-15 1.33D-08. 5 vectors produced by pass 21 Test12= 5.86D-14 4.17D-09 XBig12= 2.17D-15 6.88D-09. 4 vectors produced by pass 22 Test12= 5.86D-14 4.17D-09 XBig12= 2.98D-15 7.43D-09. 4 vectors produced by pass 23 Test12= 5.86D-14 4.17D-09 XBig12= 2.23D-15 5.15D-09. 4 vectors produced by pass 24 Test12= 5.86D-14 4.17D-09 XBig12= 3.44D-15 9.09D-09. 2 vectors produced by pass 25 Test12= 5.86D-14 4.17D-09 XBig12= 1.29D-15 7.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 292 with 24 vectors. Isotropic polarizability for W= 0.000000 133.80 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 (A1) (B2) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (A1) (B2) (A1) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (E) (E) (B2) (E) (E) (A1) (B1) (A2) (E) (E) Virtual (B1) (A1) (B2) (E) (E) (E) (E) (A2) (A1) (B2) (E) (E) (B2) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (B2) (B1) (E) (E) (B2) (A1) (E) (E) (B2) (A2) (A1) (A1) (E) (E) (B2) (E) (E) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (B2) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (B2) (E) (E) (A1) (E) (E) (B2) (B2) (A1) (A1) (E) (E) (B2) (A1) (B1) (E) (E) (B2) (E) (E) (A1) (B2) (E) (E) (A2) (E) (E) (B1) (E) (E) (B1) (A1) (A1) (A2) (E) (E) (B2) (E) (E) (B2) (B2) (E) (E) (A1) (A2) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (A2) (B1) (E) (E) (B2) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (B2) (E) (E) (A1) (A1) (B2) (A2) (A1) (E) (E) (B2) (E) (E) (B2) (E) (E) (B1) (A1) (A2) (E) (E) (A1) (E) (E) (B1) (B2) (E) (E) (A1) (E) (E) (B2) (A2) (A1) (B2) (E) (E) (A1) (B2) (E) (E) (B2) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (B1) (A2) (E) (E) (B2) (E) (E) (A1) (E) (E) (B1) (B2) (A2) (A1) (B2) (E) (E) (B1) (A2) (A1) (E) (E) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (E) (E) (B2) (B1) (A1) (A2) (B1) (E) (E) (E) (E) (B2) (A2) (E) (E) (B1) (E) (E) (B2) (A1) (E) (E) (A2) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B1) (A2) (B2) (B1) (A1) (A2) (E) (E) (B2) (E) (E) (E) (E) (B2) (A1) (A1) (B2) (E) (E) (A1) (B1) (A2) (E) (E) (B1) (E) (E) (A2) (E) (E) (B2) (E) (E) (A1) (A2) (E) (E) (B1) (B2) (A1) (B2) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (B2) (E) (E) (A1) (E) (E) (B2) (B2) (A1) (A1) (E) (E) (B2) (A1) (B2) (A1) (E) (E) (B2) (E) (E) (A1) (B2) (B2) (E) (E) (A1) (B2) (E) (E) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.55272 -10.55225 -10.54390 -10.54390 -10.54374 Alpha occ. eigenvalues -- -10.54374 -10.54278 -10.54277 -10.54269 -10.54269 Alpha occ. eigenvalues -- -10.54218 -10.54218 -0.97983 -0.95674 -0.87927 Alpha occ. eigenvalues -- -0.84638 -0.84638 -0.81925 -0.71027 -0.69215 Alpha occ. eigenvalues -- -0.69215 -0.66072 -0.60992 -0.58040 -0.53770 Alpha occ. eigenvalues -- -0.52626 -0.52626 -0.51604 -0.49026 -0.49026 Alpha occ. eigenvalues -- -0.48666 -0.43988 -0.43988 -0.43257 -0.40542 Alpha occ. eigenvalues -- -0.40542 -0.39082 -0.31396 -0.30680 -0.30576 Alpha occ. eigenvalues -- -0.30576 Alpha virt. eigenvalues -- 0.00400 0.00919 0.01699 0.01702 0.01702 Alpha virt. eigenvalues -- 0.03050 0.03050 0.03170 0.03407 0.04363 Alpha virt. eigenvalues -- 0.04856 0.04856 0.05914 0.06424 0.07941 Alpha virt. eigenvalues -- 0.07941 0.08737 0.09979 0.10262 0.10643 Alpha virt. eigenvalues -- 0.10643 0.11171 0.12934 0.12934 0.14112 Alpha virt. eigenvalues -- 0.14112 0.14157 0.14896 0.15560 0.15935 Alpha virt. eigenvalues -- 0.15935 0.17564 0.17584 0.18290 0.18290 Alpha virt. eigenvalues -- 0.18903 0.19548 0.20294 0.21140 0.21693 Alpha virt. eigenvalues -- 0.21693 0.21741 0.21760 0.21760 0.22387 Alpha virt. eigenvalues -- 0.22859 0.22859 0.23327 0.24320 0.24414 Alpha virt. eigenvalues -- 0.24414 0.25422 0.26204 0.26204 0.26653 Alpha virt. eigenvalues -- 0.26830 0.27965 0.28618 0.28618 0.28896 Alpha virt. eigenvalues -- 0.29255 0.30174 0.30174 0.30924 0.33891 Alpha virt. eigenvalues -- 0.35765 0.35765 0.36346 0.38256 0.38256 Alpha virt. eigenvalues -- 0.41139 0.41953 0.42776 0.47932 0.52325 Alpha virt. eigenvalues -- 0.52325 0.53050 0.53849 0.54164 0.54455 Alpha virt. eigenvalues -- 0.54455 0.54911 0.56197 0.56197 0.56261 Alpha virt. eigenvalues -- 0.57731 0.57948 0.57948 0.58248 0.60904 Alpha virt. eigenvalues -- 0.60904 0.61054 0.65085 0.65085 0.66571 Alpha virt. eigenvalues -- 0.66600 0.67212 0.67762 0.67944 0.67944 Alpha virt. eigenvalues -- 0.67978 0.68723 0.68723 0.70011 0.71367 Alpha virt. eigenvalues -- 0.72666 0.72666 0.73279 0.73874 0.74632 Alpha virt. eigenvalues -- 0.74632 0.75320 0.76828 0.76982 0.78118 Alpha virt. eigenvalues -- 0.78118 0.80447 0.81099 0.81104 0.82880 Alpha virt. eigenvalues -- 0.82880 0.83803 0.84109 0.85089 0.85089 Alpha virt. eigenvalues -- 0.85414 0.85872 0.86026 0.86026 0.87910 Alpha virt. eigenvalues -- 0.88964 0.88988 0.88988 0.89326 0.91270 Alpha virt. eigenvalues -- 0.93682 0.95112 0.99649 0.99972 0.99972 Alpha virt. eigenvalues -- 1.03946 1.04148 1.04148 1.05365 1.07202 Alpha virt. eigenvalues -- 1.07202 1.13315 1.16203 1.16507 1.16719 Alpha virt. eigenvalues -- 1.16719 1.23116 1.24957 1.24957 1.25854 Alpha virt. eigenvalues -- 1.26658 1.30910 1.30910 1.31370 1.34775 Alpha virt. eigenvalues -- 1.34775 1.34802 1.37498 1.37682 1.38564 Alpha virt. eigenvalues -- 1.38842 1.38842 1.39241 1.42536 1.42835 Alpha virt. eigenvalues -- 1.42835 1.45067 1.48363 1.48363 1.50394 Alpha virt. eigenvalues -- 1.52428 1.54729 1.55957 1.55957 1.59243 Alpha virt. eigenvalues -- 1.60068 1.60068 1.63185 1.64576 1.67178 Alpha virt. eigenvalues -- 1.67212 1.67212 1.69395 1.71753 1.71753 Alpha virt. eigenvalues -- 1.72960 1.79689 1.79689 1.81632 1.82081 Alpha virt. eigenvalues -- 1.83260 1.86447 1.90587 1.98230 1.98230 Alpha virt. eigenvalues -- 2.01947 2.04531 2.05168 2.15525 2.15525 Alpha virt. eigenvalues -- 2.25227 2.25227 2.28139 2.28964 2.37204 Alpha virt. eigenvalues -- 2.38404 2.39348 2.39348 2.49993 2.49993 Alpha virt. eigenvalues -- 2.63017 2.63373 2.68191 2.68297 2.68297 Alpha virt. eigenvalues -- 2.70115 2.76747 2.77337 2.77337 2.78221 Alpha virt. eigenvalues -- 2.78711 2.78711 2.79297 2.80004 2.80004 Alpha virt. eigenvalues -- 2.81193 2.85421 2.86779 2.90797 2.90925 Alpha virt. eigenvalues -- 2.91730 2.91730 2.97456 2.97456 2.98109 Alpha virt. eigenvalues -- 2.99419 3.02045 3.02045 3.03577 3.12040 Alpha virt. eigenvalues -- 3.12040 3.12138 3.15523 3.18302 3.18302 Alpha virt. eigenvalues -- 3.18332 3.19798 3.19798 3.20694 3.24705 Alpha virt. eigenvalues -- 3.25313 3.25313 3.28215 3.28361 3.28361 Alpha virt. eigenvalues -- 3.29987 3.30998 3.31724 3.32542 3.33742 Alpha virt. eigenvalues -- 3.36094 3.37723 3.37723 3.38745 3.45288 Alpha virt. eigenvalues -- 3.45288 3.46282 3.46282 3.48492 3.49376 Alpha virt. eigenvalues -- 3.51605 3.55890 3.56050 3.56050 3.56818 Alpha virt. eigenvalues -- 3.57746 3.57848 3.59937 3.59937 3.61517 Alpha virt. eigenvalues -- 3.63228 3.63228 3.66374 3.68072 3.68072 Alpha virt. eigenvalues -- 3.69581 3.71373 3.71373 3.76026 3.76350 Alpha virt. eigenvalues -- 3.78818 3.78818 3.78881 3.79475 3.82387 Alpha virt. eigenvalues -- 3.85724 3.89108 3.90808 3.91561 3.91561 Alpha virt. eigenvalues -- 3.92357 3.92934 3.95537 3.95537 3.96855 Alpha virt. eigenvalues -- 3.99416 4.01063 4.01063 4.01424 4.08222 Alpha virt. eigenvalues -- 4.08222 4.10411 4.16021 4.20716 4.37485 Alpha virt. eigenvalues -- 4.52590 4.52590 4.58954 4.61441 4.73074 Alpha virt. eigenvalues -- 4.79791 4.83012 4.83012 5.01477 5.30289 Alpha virt. eigenvalues -- 5.30289 23.73633 23.82502 24.02829 24.08740 Alpha virt. eigenvalues -- 24.08740 24.13450 24.16535 24.17739 24.17739 Alpha virt. eigenvalues -- 24.19910 24.21813 24.41893 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.296563 0.755638 0.071466 -0.587259 -0.026934 -0.175668 2 C 0.755638 5.129233 0.755638 -0.255522 -0.436771 -0.255522 3 C 0.071466 0.755638 6.296563 -0.175668 -0.026934 -0.587259 4 C -0.587259 -0.255522 -0.175668 6.671080 0.040670 -0.410711 5 C -0.026934 -0.436771 -0.026934 0.040670 8.192111 0.040670 6 C -0.175668 -0.255522 -0.587259 -0.410711 0.040670 6.671080 7 H -0.062215 0.007603 -0.010649 0.031223 -0.014095 0.364452 8 C -0.425534 -0.036147 -0.425534 0.366417 -2.321629 0.366417 9 C 0.039709 0.020350 0.039709 0.088883 0.366417 0.088883 10 C 0.014628 0.001875 0.014628 0.039709 -0.425534 0.039709 11 C 0.001875 0.001170 0.001875 0.020350 -0.036147 0.020350 12 C 0.014628 0.001875 0.014628 0.039709 -0.425534 0.039709 13 C 0.039709 0.020350 0.039709 0.088883 0.366417 0.088883 14 H 0.002013 -0.001461 0.002013 -0.013493 0.064604 -0.013493 15 H -0.000248 0.000048 -0.000248 0.000100 0.000279 0.000100 16 H -0.000009 0.000004 -0.000009 -0.000010 0.006442 -0.000010 17 H -0.000248 0.000048 -0.000248 0.000100 0.000279 0.000100 18 H 0.002013 -0.001461 0.002013 -0.013493 0.064604 -0.013493 19 H -0.010649 0.007603 -0.062215 0.364452 -0.014095 0.031223 20 H 0.012680 -0.027961 0.375453 -0.023212 0.017498 -0.010913 21 H -0.047389 0.399084 -0.047389 0.019197 -0.005243 0.019197 22 H 0.375453 -0.027961 0.012680 -0.010913 0.017498 -0.023212 7 8 9 10 11 12 1 C -0.062215 -0.425534 0.039709 0.014628 0.001875 0.014628 2 C 0.007603 -0.036147 0.020350 0.001875 0.001170 0.001875 3 C -0.010649 -0.425534 0.039709 0.014628 0.001875 0.014628 4 C 0.031223 0.366417 0.088883 0.039709 0.020350 0.039709 5 C -0.014095 -2.321629 0.366417 -0.425534 -0.036147 -0.425534 6 C 0.364452 0.366417 0.088883 0.039709 0.020350 0.039709 7 H 0.512551 0.064604 -0.013493 0.002013 -0.001461 0.002013 8 C 0.064604 8.192111 0.040670 -0.026934 -0.436771 -0.026934 9 C -0.013493 0.040670 6.671080 -0.175668 -0.255522 -0.587259 10 C 0.002013 -0.026934 -0.175668 6.296563 0.755638 0.071466 11 C -0.001461 -0.436771 -0.255522 0.755638 5.129233 0.755638 12 C 0.002013 -0.026934 -0.587259 0.071466 0.755638 6.296563 13 C -0.013493 0.040670 -0.410711 -0.587259 -0.255522 -0.175668 14 H 0.000468 -0.014095 0.031223 -0.010649 0.007603 -0.062215 15 H 0.000007 0.017498 -0.010913 0.012680 -0.027961 0.375453 16 H -0.000001 -0.005243 0.019197 -0.047389 0.399084 -0.047389 17 H 0.000007 0.017498 -0.023212 0.375453 -0.027961 0.012680 18 H 0.000468 -0.014095 0.364452 -0.062215 0.007603 -0.010649 19 H -0.000340 0.064604 -0.013493 0.002013 -0.001461 0.002013 20 H 0.000067 0.000279 0.000100 -0.000248 0.000048 -0.000248 21 H -0.000289 0.006442 -0.000010 -0.000009 0.000004 -0.000009 22 H -0.004536 0.000279 0.000100 -0.000248 0.000048 -0.000248 13 14 15 16 17 18 1 C 0.039709 0.002013 -0.000248 -0.000009 -0.000248 0.002013 2 C 0.020350 -0.001461 0.000048 0.000004 0.000048 -0.001461 3 C 0.039709 0.002013 -0.000248 -0.000009 -0.000248 0.002013 4 C 0.088883 -0.013493 0.000100 -0.000010 0.000100 -0.013493 5 C 0.366417 0.064604 0.000279 0.006442 0.000279 0.064604 6 C 0.088883 -0.013493 0.000100 -0.000010 0.000100 -0.013493 7 H -0.013493 0.000468 0.000007 -0.000001 0.000007 0.000468 8 C 0.040670 -0.014095 0.017498 -0.005243 0.017498 -0.014095 9 C -0.410711 0.031223 -0.010913 0.019197 -0.023212 0.364452 10 C -0.587259 -0.010649 0.012680 -0.047389 0.375453 -0.062215 11 C -0.255522 0.007603 -0.027961 0.399084 -0.027961 0.007603 12 C -0.175668 -0.062215 0.375453 -0.047389 0.012680 -0.010649 13 C 6.671080 0.364452 -0.023212 0.019197 -0.010913 0.031223 14 H 0.364452 0.512551 -0.004536 -0.000289 0.000067 -0.000340 15 H -0.023212 -0.004536 0.540738 -0.004667 -0.000295 0.000067 16 H 0.019197 -0.000289 -0.004667 0.542748 -0.004667 -0.000289 17 H -0.010913 0.000067 -0.000295 -0.004667 0.540738 -0.004536 18 H 0.031223 -0.000340 0.000067 -0.000289 -0.004536 0.512551 19 H -0.013493 0.000468 0.000007 -0.000001 0.000007 0.000468 20 H 0.000100 0.000007 0.000000 0.000000 0.000000 0.000007 21 H -0.000010 -0.000001 0.000000 0.000000 0.000000 -0.000001 22 H 0.000100 0.000007 0.000000 0.000000 0.000000 0.000007 19 20 21 22 1 C -0.010649 0.012680 -0.047389 0.375453 2 C 0.007603 -0.027961 0.399084 -0.027961 3 C -0.062215 0.375453 -0.047389 0.012680 4 C 0.364452 -0.023212 0.019197 -0.010913 5 C -0.014095 0.017498 -0.005243 0.017498 6 C 0.031223 -0.010913 0.019197 -0.023212 7 H -0.000340 0.000067 -0.000289 -0.004536 8 C 0.064604 0.000279 0.006442 0.000279 9 C -0.013493 0.000100 -0.000010 0.000100 10 C 0.002013 -0.000248 -0.000009 -0.000248 11 C -0.001461 0.000048 0.000004 0.000048 12 C 0.002013 -0.000248 -0.000009 -0.000248 13 C -0.013493 0.000100 -0.000010 0.000100 14 H 0.000468 0.000007 -0.000001 0.000007 15 H 0.000007 0.000000 0.000000 0.000000 16 H -0.000001 0.000000 0.000000 0.000000 17 H 0.000007 0.000000 0.000000 0.000000 18 H 0.000468 0.000007 -0.000001 0.000007 19 H 0.512551 -0.004536 -0.000289 0.000067 20 H -0.004536 0.540738 -0.004667 -0.000295 21 H -0.000289 -0.004667 0.542748 -0.004667 22 H 0.000067 -0.000295 -0.004667 0.540738 Mulliken charges: 1 1 C -0.290222 2 C -0.057710 3 C -0.290222 4 C -0.280490 5 C 0.555430 6 C -0.280490 7 H 0.135098 8 C 0.555430 9 C -0.280490 10 C -0.290222 11 C -0.057710 12 C -0.290222 13 C -0.280490 14 H 0.135098 15 H 0.125102 16 H 0.123304 17 H 0.125102 18 H 0.135098 19 H 0.135098 20 H 0.125102 21 H 0.123304 22 H 0.125102 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.165120 2 C 0.065594 3 C -0.165120 4 C -0.145392 5 C 0.555430 6 C -0.145392 8 C 0.555430 9 C -0.145392 10 C -0.165120 11 C 0.065594 12 C -0.165120 13 C -0.145392 APT charges: 1 1 C -0.031796 2 C -0.060046 3 C -0.031796 4 C -0.093839 5 C 0.092581 6 C -0.093839 7 H 0.053663 8 C 0.092581 9 C -0.093839 10 C -0.031796 11 C -0.060046 12 C -0.031796 13 C -0.093840 14 H 0.053663 15 H 0.034943 16 H 0.041525 17 H 0.034943 18 H 0.053663 19 H 0.053663 20 H 0.034943 21 H 0.041525 22 H 0.034943 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003147 2 C -0.018521 3 C 0.003147 4 C -0.040177 5 C 0.092581 6 C -0.040177 8 C 0.092581 9 C -0.040177 10 C 0.003147 11 C -0.018521 12 C 0.003147 13 C -0.040177 Electronic spatial extent (au): = 2286.7637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.7776 YY= -69.7776 ZZ= -62.1681 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5365 YY= -2.5365 ZZ= 5.0730 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -18.6806 XZZ= 0.0000 YZZ= 0.0000 YYZ= 18.6806 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -315.2958 YYYY= -315.2958 ZZZZ= -2292.4065 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -127.8258 XXZZ= -485.0355 YYZZ= -485.0355 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.010689795257D+02 E-N=-2.276408018492D+03 KE= 4.613872184045D+02 Symmetry A1 KE= 2.921916166986D+02 Symmetry A2 KE= 4.367924570376D+00 Symmetry B1 KE= 8.241383856777D+01 Symmetry B2 KE= 8.241383856777D+01 Exact polarizability: 109.093 0.000 109.093 0.000 0.000 183.207 Approx polarizability: 154.584 0.000 154.584 0.000 0.000 208.524 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -49.1105 -5.8922 -5.8921 -0.0006 -0.0005 0.0002 Low frequencies --- 35.2913 95.8234 95.8234 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.4402914 6.4402908 1.2280083 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 B1 E E Frequencies -- -49.1105 95.7307 95.7307 Red. masses -- 3.7112 4.2192 4.2192 Frc consts -- 0.0053 0.0228 0.0228 IR Inten -- 0.0000 0.5497 0.5497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.00 0.00 0.08 0.04 -0.09 0.08 -0.04 0.09 2 6 0.00 0.00 0.00 0.18 0.09 0.00 0.18 -0.09 0.00 3 6 0.17 0.00 0.00 0.08 0.04 0.09 0.08 -0.04 -0.09 4 6 0.18 0.00 0.00 -0.08 -0.07 0.09 -0.08 0.07 -0.09 5 6 0.00 0.00 0.00 -0.14 -0.12 0.00 -0.14 0.12 0.00 6 6 -0.18 0.00 0.00 -0.08 -0.07 -0.09 -0.08 0.07 0.09 7 1 -0.31 0.00 0.00 -0.13 -0.11 -0.16 -0.13 0.11 0.16 8 6 0.00 0.00 0.00 -0.12 -0.14 0.00 -0.12 0.14 0.00 9 6 0.00 0.18 0.00 -0.07 -0.08 -0.09 -0.07 0.08 -0.09 10 6 0.00 0.17 0.00 0.04 0.08 -0.09 0.04 -0.08 -0.09 11 6 0.00 0.00 0.00 0.09 0.18 0.00 0.09 -0.18 0.00 12 6 0.00 -0.17 0.00 0.04 0.08 0.09 0.04 -0.08 0.09 13 6 0.00 -0.18 0.00 -0.07 -0.08 0.09 -0.07 0.08 0.09 14 1 0.00 -0.31 0.00 -0.11 -0.13 0.16 -0.11 0.13 0.16 15 1 0.00 -0.30 0.00 0.08 0.15 0.16 0.08 -0.15 0.16 16 1 0.00 0.00 0.00 0.18 0.32 0.00 0.18 -0.32 0.00 17 1 0.00 0.30 0.00 0.08 0.15 -0.16 0.08 -0.15 -0.16 18 1 0.00 0.31 0.00 -0.11 -0.13 -0.16 -0.11 0.13 -0.16 19 1 0.31 0.00 0.00 -0.13 -0.11 0.16 -0.13 0.11 -0.16 20 1 0.30 0.00 0.00 0.15 0.08 0.16 0.15 -0.08 -0.16 21 1 0.00 0.00 0.00 0.32 0.18 0.00 0.32 -0.18 0.00 22 1 -0.30 0.00 0.00 0.15 0.08 -0.16 0.15 -0.08 0.16 4 5 6 A1 E E Frequencies -- 303.5813 305.1274 305.1274 Red. masses -- 6.2474 3.8505 3.8505 Frc consts -- 0.3392 0.2112 0.2112 IR Inten -- 0.0000 0.0139 0.0139 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.21 0.04 -0.01 -0.07 0.04 0.01 0.07 2 6 0.00 0.00 0.26 -0.15 0.03 0.00 -0.15 -0.03 0.00 3 6 0.00 0.03 0.21 0.04 -0.01 0.07 0.04 0.01 -0.07 4 6 0.00 0.04 0.19 0.16 -0.10 0.06 0.16 0.10 -0.06 5 6 0.00 0.00 0.06 0.03 -0.12 0.00 0.03 0.12 0.00 6 6 0.00 -0.04 0.19 0.16 -0.10 -0.06 0.16 0.10 0.06 7 1 0.00 0.00 0.26 0.25 -0.13 -0.12 0.25 0.13 0.12 8 6 0.00 0.00 -0.06 -0.12 0.03 0.00 -0.12 -0.03 0.00 9 6 0.04 0.00 -0.19 -0.10 0.16 -0.06 -0.10 -0.16 -0.06 10 6 0.03 0.00 -0.21 -0.01 0.04 -0.07 -0.01 -0.04 -0.07 11 6 0.00 0.00 -0.26 0.03 -0.15 0.00 0.03 0.15 0.00 12 6 -0.03 0.00 -0.21 -0.01 0.04 0.07 -0.01 -0.04 0.07 13 6 -0.04 0.00 -0.19 -0.10 0.16 0.06 -0.10 -0.16 0.06 14 1 0.00 0.00 -0.26 -0.13 0.25 0.12 -0.13 -0.25 0.12 15 1 -0.01 0.00 -0.17 0.03 0.05 0.13 0.03 -0.05 0.13 16 1 0.00 0.00 -0.27 0.09 -0.36 0.00 0.09 0.36 0.00 17 1 0.01 0.00 -0.17 0.03 0.05 -0.13 0.03 -0.05 -0.13 18 1 0.00 0.00 -0.26 -0.13 0.25 -0.12 -0.13 -0.25 -0.12 19 1 0.00 0.00 0.26 0.25 -0.13 0.12 0.25 0.13 -0.12 20 1 0.00 0.01 0.17 0.05 0.03 0.13 0.05 -0.03 -0.13 21 1 0.00 0.00 0.27 -0.36 0.09 0.00 -0.36 -0.09 0.00 22 1 0.00 -0.01 0.17 0.05 0.03 -0.13 0.05 -0.03 0.13 7 8 9 B1 A2 E Frequencies -- 412.1131 412.5989 552.6093 Red. masses -- 2.8765 2.8503 3.1039 Frc consts -- 0.2878 0.2859 0.5585 IR Inten -- 0.0000 0.0000 11.8045 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.00 -0.14 0.00 0.00 -0.09 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 0.00 3 6 -0.15 0.00 0.00 0.14 0.00 0.00 -0.09 -0.01 -0.01 4 6 0.14 0.00 0.00 -0.14 0.00 0.00 0.04 0.07 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.21 0.05 0.00 6 6 -0.14 0.00 0.00 0.14 0.00 0.00 0.04 0.07 0.00 7 1 -0.31 0.00 0.00 0.32 0.00 0.00 -0.19 0.10 0.05 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.21 0.00 9 6 0.00 0.14 0.00 0.00 0.14 0.00 -0.07 -0.04 0.00 10 6 0.00 -0.15 0.00 0.00 -0.14 0.00 0.01 0.09 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.13 0.00 12 6 0.00 0.15 0.00 0.00 0.14 0.00 0.01 0.09 0.01 13 6 0.00 -0.14 0.00 0.00 -0.14 0.00 -0.07 -0.04 0.00 14 1 0.00 -0.31 0.00 0.00 -0.32 0.00 -0.10 0.19 0.05 15 1 0.00 0.34 0.00 0.00 0.32 0.00 0.04 0.37 0.06 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.16 0.00 17 1 0.00 -0.34 0.00 0.00 -0.32 0.00 0.04 0.37 -0.06 18 1 0.00 0.31 0.00 0.00 0.32 0.00 -0.10 0.19 -0.05 19 1 0.31 0.00 0.00 -0.32 0.00 0.00 -0.19 0.10 -0.05 20 1 -0.34 0.00 0.00 0.32 0.00 0.00 -0.37 -0.04 -0.06 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 -0.04 0.00 22 1 0.34 0.00 0.00 -0.32 0.00 0.00 -0.37 -0.04 0.06 10 11 12 E B2 E Frequencies -- 552.6093 626.2389 634.1192 Red. masses -- 3.1039 6.8666 6.1897 Frc consts -- 0.5585 1.5866 1.4664 IR Inten -- 11.8045 4.3470 0.1273 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.01 0.00 0.17 -0.01 -0.03 0.17 0.18 2 6 0.13 0.03 0.00 0.00 0.00 -0.27 0.04 0.10 0.00 3 6 -0.09 0.01 0.01 0.00 -0.17 -0.01 -0.03 0.17 -0.18 4 6 0.04 -0.07 0.00 0.00 -0.17 0.02 0.03 -0.14 -0.17 5 6 0.21 -0.05 0.00 0.00 0.00 0.27 0.03 -0.09 0.00 6 6 0.04 -0.07 0.00 0.00 0.17 0.02 0.03 -0.14 0.17 7 1 -0.19 -0.10 -0.05 0.00 0.05 -0.18 0.00 -0.19 0.07 8 6 -0.05 0.21 0.00 0.00 0.00 0.27 0.09 -0.03 0.00 9 6 -0.07 0.04 0.00 0.17 0.00 0.02 0.14 -0.03 -0.17 10 6 0.01 -0.09 -0.01 0.17 0.00 -0.01 -0.17 0.03 -0.18 11 6 0.03 0.13 0.00 0.00 0.00 -0.27 -0.10 -0.04 0.00 12 6 0.01 -0.09 0.01 -0.17 0.00 -0.01 -0.17 0.03 0.18 13 6 -0.07 0.04 0.00 -0.17 0.00 0.02 0.14 -0.03 0.17 14 1 -0.10 -0.19 0.05 -0.05 0.00 -0.18 0.19 0.00 0.07 15 1 0.04 -0.37 0.06 -0.04 0.00 0.20 -0.22 0.11 0.08 16 1 0.04 0.16 0.00 0.00 0.00 -0.27 0.20 -0.04 0.00 17 1 0.04 -0.37 -0.06 0.04 0.00 0.20 -0.22 0.11 -0.08 18 1 -0.10 -0.19 -0.05 0.05 0.00 -0.18 0.19 0.00 -0.07 19 1 -0.19 -0.10 0.05 0.00 -0.05 -0.18 0.00 -0.19 -0.07 20 1 -0.37 0.04 0.06 0.00 -0.04 0.20 -0.11 0.22 -0.08 21 1 0.16 0.04 0.00 0.00 0.00 -0.27 0.04 -0.20 0.00 22 1 -0.37 0.04 -0.06 0.00 0.04 0.20 -0.11 0.22 0.08 13 14 15 E E E Frequencies -- 634.1193 723.6027 723.6027 Red. masses -- 6.1897 1.6029 1.6029 Frc consts -- 1.4664 0.4945 0.4945 IR Inten -- 0.1273 46.1243 46.1243 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.17 0.18 -0.09 0.00 -0.01 0.09 0.00 -0.01 2 6 -0.04 0.10 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 3 6 0.03 0.17 -0.18 -0.09 0.00 0.01 0.09 0.00 0.01 4 6 -0.03 -0.14 -0.17 0.04 0.00 0.00 -0.04 0.00 0.00 5 6 -0.03 -0.09 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 6 6 -0.03 -0.14 0.17 0.04 0.00 0.00 -0.04 0.00 0.00 7 1 0.00 -0.19 0.07 0.35 0.00 0.00 -0.35 0.00 0.00 8 6 -0.09 -0.03 0.00 0.00 0.06 0.00 0.00 0.06 0.00 9 6 -0.14 -0.03 0.17 0.00 -0.04 0.00 0.00 -0.04 0.00 10 6 0.17 0.03 0.18 0.00 0.09 0.01 0.00 0.09 -0.01 11 6 0.10 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 12 6 0.17 0.03 -0.18 0.00 0.09 -0.01 0.00 0.09 0.01 13 6 -0.14 -0.03 -0.17 0.00 -0.04 0.00 0.00 -0.04 0.00 14 1 -0.19 0.00 -0.07 0.00 -0.35 0.00 0.00 -0.35 0.00 15 1 0.22 0.11 -0.08 0.01 -0.14 -0.01 -0.01 -0.14 0.01 16 1 -0.20 -0.04 0.00 -0.01 -0.43 0.00 0.01 -0.43 0.00 17 1 0.22 0.11 0.08 0.01 -0.14 0.01 -0.01 -0.14 -0.01 18 1 -0.19 0.00 0.07 0.00 -0.35 0.00 0.00 -0.35 0.00 19 1 0.00 -0.19 -0.07 0.35 0.00 0.00 -0.35 0.00 0.00 20 1 0.11 0.22 -0.08 0.14 -0.01 0.01 -0.14 -0.01 0.01 21 1 -0.04 -0.20 0.00 0.43 0.01 0.00 -0.43 0.01 0.00 22 1 0.11 0.22 0.08 0.14 -0.01 -0.01 -0.14 -0.01 -0.01 16 17 18 A1 E E Frequencies -- 762.4812 791.4876 791.4876 Red. masses -- 5.5935 2.0666 2.0666 Frc consts -- 1.9160 0.7628 0.7628 IR Inten -- 0.0000 26.1504 26.1504 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.20 -0.09 0.01 -0.01 -0.02 -0.01 -0.01 -0.02 2 6 0.00 0.00 0.19 -0.09 0.01 0.00 0.09 0.01 0.00 3 6 0.00 0.20 -0.09 0.01 -0.01 0.02 -0.01 -0.01 0.02 4 6 0.00 0.16 -0.08 -0.07 -0.02 0.01 0.07 -0.02 0.01 5 6 0.00 0.00 -0.12 0.17 0.00 0.00 -0.17 0.00 0.00 6 6 0.00 -0.16 -0.08 -0.07 -0.02 -0.01 0.07 -0.02 -0.01 7 1 0.00 -0.10 0.05 -0.01 -0.02 -0.02 0.01 -0.02 -0.02 8 6 0.00 0.00 0.12 0.00 0.17 0.00 0.00 0.17 0.00 9 6 0.16 0.00 0.08 -0.02 -0.07 -0.01 0.02 -0.07 0.01 10 6 0.20 0.00 0.09 -0.01 0.01 -0.02 0.01 0.01 0.02 11 6 0.00 0.00 -0.19 0.01 -0.09 0.00 -0.01 -0.09 0.00 12 6 -0.20 0.00 0.09 -0.01 0.01 0.02 0.01 0.01 -0.02 13 6 -0.16 0.00 0.08 -0.02 -0.07 0.01 0.02 -0.07 -0.01 14 1 -0.10 0.00 -0.05 -0.02 -0.01 0.02 0.02 -0.01 -0.02 15 1 -0.06 0.00 0.34 0.00 0.40 0.04 0.00 0.40 -0.04 16 1 0.00 0.00 -0.19 0.04 0.35 0.00 -0.04 0.35 0.00 17 1 0.06 0.00 0.34 0.00 0.40 -0.04 0.00 0.40 0.04 18 1 0.10 0.00 -0.05 -0.02 -0.01 -0.02 0.02 -0.01 0.02 19 1 0.00 0.10 0.05 -0.01 -0.02 0.02 0.01 -0.02 0.02 20 1 0.00 0.06 -0.34 0.40 0.00 0.04 -0.40 0.00 0.04 21 1 0.00 0.00 0.19 0.35 0.04 0.00 -0.35 0.04 0.00 22 1 0.00 -0.06 -0.34 0.40 0.00 -0.04 -0.40 0.00 -0.04 19 20 21 A2 B1 E Frequencies -- 871.2665 874.4883 949.6806 Red. masses -- 1.2483 1.2412 1.4361 Frc consts -- 0.5583 0.5592 0.7631 IR Inten -- 0.0000 0.0000 1.8886 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 -0.05 0.00 0.00 0.01 -0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.01 0.00 3 6 -0.05 0.00 0.00 0.05 0.00 0.00 0.01 -0.01 0.01 4 6 -0.05 0.00 0.00 0.05 0.00 0.00 -0.07 -0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.01 0.00 6 6 0.05 0.00 0.00 -0.05 0.00 0.00 -0.07 -0.01 0.00 7 1 -0.35 0.00 0.00 0.35 0.00 0.00 0.40 -0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.00 9 6 0.00 0.05 0.00 0.00 0.05 0.00 -0.01 -0.07 0.00 10 6 0.00 0.05 0.00 0.00 0.05 0.00 -0.01 0.01 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.07 0.00 12 6 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.01 0.01 0.01 13 6 0.00 -0.05 0.00 0.00 -0.05 0.00 -0.01 -0.07 0.00 14 1 0.00 0.35 0.00 0.00 0.35 0.00 -0.01 0.40 0.00 15 1 0.00 0.35 0.00 0.00 0.35 0.00 0.00 -0.03 0.02 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.40 0.00 17 1 0.00 -0.35 0.00 0.00 -0.35 0.00 0.00 -0.03 -0.02 18 1 0.00 -0.35 0.00 0.00 -0.35 0.00 -0.01 0.40 0.00 19 1 0.35 0.00 0.00 -0.35 0.00 0.00 0.40 -0.01 0.00 20 1 0.35 0.00 0.00 -0.35 0.00 0.00 -0.03 0.00 0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.40 0.03 0.00 22 1 -0.35 0.00 0.00 0.35 0.00 0.00 -0.03 0.00 -0.02 22 23 24 E B1 A2 Frequencies -- 949.6806 1000.6224 1000.6802 Red. masses -- 1.4361 1.3730 1.3798 Frc consts -- 0.7631 0.8099 0.8141 IR Inten -- 1.8886 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 0.06 0.00 0.00 -0.07 0.00 0.00 2 6 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.01 -0.06 0.00 0.00 0.07 0.00 0.00 4 6 0.07 -0.01 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 5 6 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.07 -0.01 0.00 -0.06 0.00 0.00 0.06 0.00 0.00 7 1 -0.40 -0.01 0.00 0.35 0.00 0.00 -0.34 0.00 0.00 8 6 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 -0.07 0.00 0.00 0.06 0.00 0.00 0.06 0.00 10 6 0.01 0.01 0.01 0.00 -0.06 0.00 0.00 -0.07 0.00 11 6 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.01 -0.01 0.00 0.06 0.00 0.00 0.07 0.00 13 6 0.01 -0.07 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 14 1 0.01 0.40 0.00 0.00 0.35 0.00 0.00 0.34 0.00 15 1 0.00 -0.03 -0.02 0.00 -0.35 0.00 0.00 -0.35 0.00 16 1 -0.03 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.03 0.02 0.00 0.35 0.00 0.00 0.35 0.00 18 1 0.01 0.40 0.00 0.00 -0.35 0.00 0.00 -0.34 0.00 19 1 -0.40 -0.01 0.00 -0.35 0.00 0.00 0.34 0.00 0.00 20 1 0.03 0.00 0.02 0.35 0.00 0.00 -0.35 0.00 0.00 21 1 0.40 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.03 0.00 -0.02 -0.35 0.00 0.00 0.35 0.00 0.00 25 26 27 E E B2 Frequencies -- 1021.4866 1021.4866 1024.4406 Red. masses -- 1.3174 1.3174 6.5025 Frc consts -- 0.8099 0.8099 4.0207 IR Inten -- 0.0925 0.0925 5.6220 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.12 0.06 2 6 -0.07 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 -0.25 3 6 0.06 0.00 0.00 0.06 0.00 0.00 0.00 -0.12 0.06 4 6 -0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.24 0.12 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 6 6 -0.03 0.00 0.00 -0.03 0.00 0.00 0.00 -0.24 0.12 7 1 0.18 0.00 0.00 0.18 0.00 0.00 0.00 -0.26 0.10 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 9 6 0.00 0.03 0.00 0.00 -0.03 0.00 -0.24 0.00 0.12 10 6 0.00 -0.06 0.00 0.00 0.06 0.00 0.12 0.00 0.06 11 6 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 0.00 -0.25 12 6 0.00 -0.06 0.00 0.00 0.06 0.00 -0.12 0.00 0.06 13 6 0.00 0.03 0.00 0.00 -0.03 0.00 0.24 0.00 0.12 14 1 0.00 -0.18 0.00 0.00 0.18 0.00 0.26 0.00 0.10 15 1 0.00 0.35 0.00 0.00 -0.35 0.00 -0.13 0.00 0.03 16 1 0.01 -0.41 0.00 0.01 0.41 0.00 0.00 0.00 -0.25 17 1 0.00 0.35 0.00 0.00 -0.35 0.00 0.13 0.00 0.03 18 1 0.00 -0.18 0.00 0.00 0.18 0.00 -0.26 0.00 0.10 19 1 0.18 0.00 0.00 0.18 0.00 0.00 0.00 0.26 0.10 20 1 -0.35 0.00 0.00 -0.35 0.00 0.00 0.00 -0.13 0.03 21 1 0.41 -0.01 0.00 0.41 0.01 0.00 0.00 0.00 -0.25 22 1 -0.35 0.00 0.00 -0.35 0.00 0.00 0.00 0.13 0.03 28 29 30 A1 B2 A1 Frequencies -- 1026.3240 1040.2860 1064.3321 Red. masses -- 6.1968 6.5311 2.1145 Frc consts -- 3.8458 4.1643 1.4113 IR Inten -- 0.0000 7.5351 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 0.00 0.24 0.12 0.00 0.13 0.02 2 6 0.00 0.00 -0.26 0.00 0.00 0.15 0.00 0.00 0.10 3 6 0.00 -0.04 0.01 0.00 -0.24 0.12 0.00 -0.13 0.02 4 6 0.00 0.25 0.13 0.00 -0.09 -0.07 0.00 0.04 -0.04 5 6 0.00 0.00 -0.02 0.00 0.00 -0.25 0.00 0.00 -0.02 6 6 0.00 -0.25 0.13 0.00 0.09 -0.07 0.00 -0.04 -0.04 7 1 0.00 -0.28 0.11 0.00 0.07 -0.13 0.00 -0.17 -0.26 8 6 0.00 0.00 0.02 0.00 0.00 -0.25 0.00 0.00 0.02 9 6 0.25 0.00 -0.13 0.09 0.00 -0.07 0.04 0.00 0.04 10 6 -0.04 0.00 -0.01 0.24 0.00 0.12 -0.13 0.00 -0.02 11 6 0.00 0.00 0.26 0.00 0.00 0.15 0.00 0.00 -0.10 12 6 0.04 0.00 -0.01 -0.24 0.00 0.12 0.13 0.00 -0.02 13 6 -0.25 0.00 -0.13 -0.09 0.00 -0.07 -0.04 0.00 0.04 14 1 -0.28 0.00 -0.11 -0.07 0.00 -0.13 -0.17 0.00 0.26 15 1 0.06 0.00 0.03 -0.29 0.00 0.08 0.28 0.00 0.22 16 1 0.00 0.00 0.27 0.00 0.00 0.17 0.00 0.00 -0.11 17 1 -0.06 0.00 0.03 0.29 0.00 0.08 -0.28 0.00 0.22 18 1 0.28 0.00 -0.11 0.07 0.00 -0.13 0.17 0.00 0.26 19 1 0.00 0.28 0.11 0.00 -0.07 -0.13 0.00 0.17 -0.26 20 1 0.00 -0.06 -0.03 0.00 -0.29 0.08 0.00 -0.28 -0.22 21 1 0.00 0.00 -0.27 0.00 0.00 0.17 0.00 0.00 0.11 22 1 0.00 0.06 -0.03 0.00 0.29 0.08 0.00 0.28 -0.22 31 32 33 B2 E E Frequencies -- 1081.3181 1110.0287 1110.0288 Red. masses -- 1.6918 1.5105 1.5105 Frc consts -- 1.1655 1.0966 1.0966 IR Inten -- 3.2668 4.9372 4.9372 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.03 0.00 -0.04 -0.04 0.00 0.04 0.04 2 6 0.00 0.00 0.08 0.00 0.05 0.00 0.00 -0.05 0.00 3 6 0.00 -0.04 -0.03 0.00 -0.04 0.04 0.00 0.04 -0.04 4 6 0.00 0.05 -0.02 -0.01 -0.03 -0.07 -0.01 0.03 0.07 5 6 0.00 0.00 0.11 0.02 0.03 0.00 0.02 -0.03 0.00 6 6 0.00 -0.05 -0.02 -0.01 -0.03 0.07 -0.01 0.03 -0.07 7 1 0.00 -0.20 -0.26 0.02 0.12 0.33 0.02 -0.12 -0.33 8 6 0.00 0.00 0.11 -0.03 -0.02 0.00 -0.03 0.02 0.00 9 6 -0.05 0.00 -0.02 0.03 0.01 -0.07 0.03 -0.01 -0.07 10 6 0.04 0.00 -0.03 0.04 0.00 0.04 0.04 0.00 0.04 11 6 0.00 0.00 0.08 -0.05 0.00 0.00 -0.05 0.00 0.00 12 6 -0.04 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 13 6 0.05 0.00 -0.02 0.03 0.01 0.07 0.03 -0.01 0.07 14 1 0.20 0.00 -0.26 -0.12 -0.02 0.33 -0.12 0.02 0.33 15 1 -0.19 0.00 -0.29 -0.06 0.00 -0.21 -0.06 0.00 -0.21 16 1 0.00 0.00 0.09 -0.36 0.00 0.00 -0.36 0.00 0.00 17 1 0.19 0.00 -0.29 -0.06 0.00 0.21 -0.06 0.00 0.21 18 1 -0.20 0.00 -0.26 -0.12 -0.02 -0.33 -0.12 0.02 -0.33 19 1 0.00 0.20 -0.26 0.02 0.12 -0.33 0.02 -0.12 0.33 20 1 0.00 -0.19 -0.29 0.00 0.06 0.21 0.00 -0.06 -0.21 21 1 0.00 0.00 0.09 0.00 0.36 0.00 0.00 -0.36 0.00 22 1 0.00 0.19 -0.29 0.00 0.06 -0.21 0.00 -0.06 0.21 34 35 36 E E A1 Frequencies -- 1180.1228 1180.1228 1205.3585 Red. masses -- 1.1592 1.1592 1.1245 Frc consts -- 0.9512 0.9512 0.9626 IR Inten -- 0.0019 0.0019 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.00 -0.02 0.03 0.00 0.02 -0.03 2 6 0.00 0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 -0.02 -0.03 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.03 5 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.03 7 1 0.01 -0.06 -0.08 -0.01 -0.06 -0.08 0.00 0.18 0.31 8 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 -0.03 10 6 0.02 0.00 -0.03 -0.02 0.00 0.03 -0.02 0.00 0.03 11 6 -0.06 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.00 0.03 -0.02 0.00 -0.03 0.02 0.00 0.03 13 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 -0.03 14 1 0.06 -0.01 -0.08 -0.06 -0.01 0.08 0.18 0.00 -0.31 15 1 0.17 0.00 0.28 -0.17 0.00 -0.28 0.17 0.00 0.30 16 1 -0.51 0.00 0.00 0.51 0.00 0.00 0.00 0.00 0.01 17 1 0.17 0.00 -0.28 -0.17 0.00 0.28 -0.17 0.00 0.30 18 1 0.06 -0.01 0.08 -0.06 -0.01 -0.08 -0.18 0.00 -0.31 19 1 0.01 -0.06 0.08 -0.01 -0.06 0.08 0.00 -0.18 0.31 20 1 0.00 -0.17 -0.28 0.00 -0.17 -0.28 0.00 -0.17 -0.30 21 1 0.00 0.51 0.00 0.00 0.51 0.00 0.00 0.00 -0.01 22 1 0.00 -0.17 0.28 0.00 -0.17 0.28 0.00 0.17 -0.30 37 38 39 B2 E E Frequencies -- 1205.9222 1313.8071 1313.8071 Red. masses -- 1.1210 4.2094 4.2094 Frc consts -- 0.9605 4.2809 4.2809 IR Inten -- 0.9616 0.0173 0.0173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.00 0.08 -0.12 0.00 -0.08 0.12 2 6 0.00 0.00 -0.01 0.00 -0.12 0.00 0.00 0.12 0.00 3 6 0.00 -0.02 -0.03 0.00 0.08 0.12 0.00 -0.08 -0.12 4 6 0.00 -0.02 0.03 0.01 0.08 -0.10 0.01 -0.08 0.10 5 6 0.00 0.00 0.00 -0.03 -0.24 0.00 -0.03 0.24 0.00 6 6 0.00 0.02 0.03 0.01 0.08 0.10 0.01 -0.08 -0.10 7 1 0.00 0.18 0.31 -0.03 0.11 0.13 -0.03 -0.11 -0.13 8 6 0.00 0.00 0.00 0.24 0.03 0.00 0.24 -0.03 0.00 9 6 0.02 0.00 0.03 -0.08 -0.01 -0.10 -0.08 0.01 -0.10 10 6 0.02 0.00 -0.03 -0.08 0.00 0.12 -0.08 0.00 0.12 11 6 0.00 0.00 -0.01 0.12 0.00 0.00 0.12 0.00 0.00 12 6 -0.02 0.00 -0.03 -0.08 0.00 -0.12 -0.08 0.00 -0.12 13 6 -0.02 0.00 0.03 -0.08 -0.01 0.10 -0.08 0.01 0.10 14 1 -0.18 0.00 0.31 -0.11 0.03 0.13 -0.11 -0.03 0.13 15 1 -0.17 0.00 -0.30 0.17 0.00 0.33 0.17 0.00 0.33 16 1 0.00 0.00 -0.01 -0.16 0.00 0.00 -0.16 0.00 0.00 17 1 0.17 0.00 -0.30 0.17 0.00 -0.33 0.17 0.00 -0.33 18 1 0.18 0.00 0.31 -0.11 0.03 -0.13 -0.11 -0.03 -0.13 19 1 0.00 -0.18 0.31 -0.03 0.11 -0.13 -0.03 -0.11 0.13 20 1 0.00 -0.17 -0.30 0.00 -0.17 -0.33 0.00 0.17 0.33 21 1 0.00 0.00 -0.01 0.00 0.16 0.00 0.00 -0.16 0.00 22 1 0.00 0.17 -0.30 0.00 -0.17 0.33 0.00 0.17 -0.33 40 41 42 A1 E E Frequencies -- 1328.3974 1355.3474 1355.3474 Red. masses -- 2.9700 1.4366 1.4366 Frc consts -- 3.0879 1.5549 1.5549 IR Inten -- 0.0000 0.3984 0.3984 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 -0.05 0.00 0.00 0.02 0.00 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.07 0.00 3 6 0.00 0.07 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.02 4 6 0.00 -0.03 0.07 0.00 -0.03 0.07 0.00 -0.03 0.07 5 6 0.00 0.00 0.25 0.01 -0.04 0.00 -0.01 -0.04 0.00 6 6 0.00 0.03 0.07 0.00 -0.03 -0.07 0.00 -0.03 -0.07 7 1 0.00 -0.20 -0.30 0.00 0.22 0.35 0.00 0.22 0.35 8 6 0.00 0.00 -0.25 -0.04 0.01 0.00 0.04 0.01 0.00 9 6 -0.03 0.00 -0.07 -0.03 0.00 -0.07 0.03 0.00 0.07 10 6 0.07 0.00 0.05 0.00 0.00 0.02 0.00 0.00 -0.02 11 6 0.00 0.00 0.00 0.07 0.00 0.00 -0.07 0.00 0.00 12 6 -0.07 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.02 13 6 0.03 0.00 -0.07 -0.03 0.00 0.07 0.03 0.00 -0.07 14 1 -0.20 0.00 0.30 0.22 0.00 -0.35 -0.22 0.00 0.35 15 1 0.05 0.00 0.28 -0.09 0.00 -0.19 0.09 0.00 0.19 16 1 0.00 0.00 0.01 -0.24 0.00 0.00 0.24 0.00 0.00 17 1 -0.05 0.00 0.28 -0.09 0.00 0.19 0.09 0.00 -0.19 18 1 0.20 0.00 0.30 0.22 0.00 0.35 -0.22 0.00 -0.35 19 1 0.00 0.20 -0.30 0.00 0.22 -0.35 0.00 0.22 -0.35 20 1 0.00 -0.05 -0.28 0.00 -0.09 -0.19 0.00 -0.09 -0.19 21 1 0.00 0.00 -0.01 0.00 -0.24 0.00 0.00 -0.24 0.00 22 1 0.00 0.05 -0.28 0.00 -0.09 0.19 0.00 -0.09 0.19 43 44 45 E E B2 Frequencies -- 1491.5588 1491.5588 1531.4671 Red. masses -- 2.2738 2.2738 2.1484 Frc consts -- 2.9805 2.9805 2.9688 IR Inten -- 5.4167 5.4167 27.0821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.11 0.00 0.00 -0.11 0.00 -0.08 0.07 2 6 0.00 0.09 0.00 0.00 0.09 0.00 0.00 0.00 -0.07 3 6 0.00 0.00 0.11 0.00 0.00 0.11 0.00 0.08 0.07 4 6 0.00 -0.04 -0.07 0.00 -0.04 -0.07 0.00 -0.08 0.06 5 6 0.02 0.11 0.00 -0.02 0.11 0.00 0.00 0.00 -0.08 6 6 0.00 -0.04 0.07 0.00 -0.04 0.07 0.00 0.08 0.06 7 1 0.01 -0.14 -0.08 -0.01 -0.14 -0.08 0.00 -0.13 -0.30 8 6 -0.11 -0.02 0.00 0.11 -0.02 0.00 0.00 0.00 -0.08 9 6 0.04 0.00 -0.07 -0.04 0.00 0.07 0.08 0.00 0.06 10 6 0.00 0.00 0.11 0.00 0.00 -0.11 -0.08 0.00 0.07 11 6 -0.09 0.00 0.00 0.09 0.00 0.00 0.00 0.00 -0.07 12 6 0.00 0.00 -0.11 0.00 0.00 0.11 0.08 0.00 0.07 13 6 0.04 0.00 0.07 -0.04 0.00 -0.07 -0.08 0.00 0.06 14 1 0.14 -0.01 -0.08 -0.14 -0.01 0.08 0.13 0.00 -0.30 15 1 0.21 0.00 0.22 -0.21 0.00 -0.22 -0.13 0.00 -0.31 16 1 0.45 0.00 0.00 -0.45 0.00 0.00 0.00 0.00 -0.09 17 1 0.21 0.00 -0.22 -0.21 0.00 0.22 0.13 0.00 -0.31 18 1 0.14 -0.01 0.08 -0.14 -0.01 -0.08 -0.13 0.00 -0.30 19 1 0.01 -0.14 0.08 -0.01 -0.14 0.08 0.00 0.13 -0.30 20 1 0.00 -0.21 -0.22 0.00 -0.21 -0.22 0.00 -0.13 -0.31 21 1 0.00 -0.45 0.00 0.00 -0.45 0.00 0.00 0.00 -0.09 22 1 0.00 -0.21 0.22 0.00 -0.21 0.22 0.00 0.13 -0.31 46 47 48 A1 E E Frequencies -- 1560.4914 1656.0589 1656.0589 Red. masses -- 2.8297 5.9030 5.9030 Frc consts -- 4.0598 9.5383 9.5383 IR Inten -- 0.0000 1.1206 1.1206 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.11 0.00 -0.15 0.05 0.00 -0.15 0.05 2 6 0.00 0.00 -0.09 0.00 0.28 0.00 0.00 0.28 0.00 3 6 0.00 0.08 0.11 0.00 -0.15 -0.05 0.00 -0.15 -0.05 4 6 0.00 -0.07 0.03 0.00 0.14 -0.07 0.00 0.14 -0.07 5 6 0.00 0.00 -0.16 -0.02 -0.21 0.00 0.02 -0.21 0.00 6 6 0.00 0.07 0.03 0.00 0.14 0.07 0.00 0.14 0.07 7 1 0.00 -0.08 -0.27 -0.01 -0.02 -0.21 0.01 -0.02 -0.21 8 6 0.00 0.00 0.16 0.21 0.02 0.00 -0.21 0.02 0.00 9 6 -0.07 0.00 -0.03 -0.14 0.00 -0.07 0.14 0.00 0.07 10 6 0.08 0.00 -0.11 0.15 0.00 -0.05 -0.15 0.00 0.05 11 6 0.00 0.00 0.09 -0.28 0.00 0.00 0.28 0.00 0.00 12 6 -0.08 0.00 -0.11 0.15 0.00 0.05 -0.15 0.00 -0.05 13 6 0.07 0.00 -0.03 -0.14 0.00 0.07 0.14 0.00 -0.07 14 1 -0.08 0.00 0.27 0.02 0.01 -0.21 -0.02 0.01 0.21 15 1 0.16 0.00 0.32 0.05 0.00 -0.17 -0.05 0.00 0.17 16 1 0.00 0.00 0.11 0.36 0.00 0.00 -0.36 0.00 0.00 17 1 -0.16 0.00 0.32 0.05 0.00 0.17 -0.05 0.00 -0.17 18 1 0.08 0.00 0.27 0.02 0.01 0.21 -0.02 0.01 -0.21 19 1 0.00 0.08 -0.27 -0.01 -0.02 0.21 0.01 -0.02 0.21 20 1 0.00 -0.16 -0.32 0.00 -0.05 0.17 0.00 -0.05 0.17 21 1 0.00 0.00 -0.11 0.00 -0.36 0.00 0.00 -0.36 0.00 22 1 0.00 0.16 -0.32 0.00 -0.05 -0.17 0.00 -0.05 -0.17 49 50 51 B2 A1 B2 Frequencies -- 1676.1714 1688.7539 3178.1035 Red. masses -- 5.8580 6.1578 1.0859 Frc consts -- 9.6969 10.3469 6.4620 IR Inten -- 13.3615 0.0000 1.8956 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.21 0.00 -0.05 0.19 0.00 -0.03 -0.01 2 6 0.00 0.00 -0.11 0.00 0.00 -0.09 0.00 0.00 0.03 3 6 0.00 0.06 0.21 0.00 0.05 0.19 0.00 0.03 -0.01 4 6 0.00 0.06 -0.22 0.00 0.07 -0.21 0.00 -0.02 -0.01 5 6 0.00 0.00 0.13 0.00 0.00 0.22 0.00 0.00 0.00 6 6 0.00 -0.06 -0.22 0.00 -0.07 -0.21 0.00 0.02 -0.01 7 1 0.00 0.18 0.19 0.00 0.19 0.22 0.00 -0.23 0.13 8 6 0.00 0.00 0.13 0.00 0.00 -0.22 0.00 0.00 0.00 9 6 -0.06 0.00 -0.22 0.07 0.00 0.21 0.02 0.00 -0.01 10 6 -0.06 0.00 0.21 0.05 0.00 -0.19 -0.03 0.00 -0.01 11 6 0.00 0.00 -0.11 0.00 0.00 0.09 0.00 0.00 0.03 12 6 0.06 0.00 0.21 -0.05 0.00 -0.19 0.03 0.00 -0.01 13 6 0.06 0.00 -0.22 -0.07 0.00 0.21 -0.02 0.00 -0.01 14 1 -0.18 0.00 0.19 0.19 0.00 -0.22 0.23 0.00 0.13 15 1 -0.17 0.00 -0.18 0.15 0.00 0.15 -0.30 0.00 0.17 16 1 0.00 0.00 -0.12 0.00 0.00 0.11 0.00 0.00 -0.34 17 1 0.17 0.00 -0.18 -0.15 0.00 0.15 0.30 0.00 0.17 18 1 0.18 0.00 0.19 -0.19 0.00 -0.22 -0.23 0.00 0.13 19 1 0.00 -0.18 0.19 0.00 -0.19 0.22 0.00 0.23 0.13 20 1 0.00 -0.17 -0.18 0.00 -0.15 -0.15 0.00 -0.30 0.17 21 1 0.00 0.00 -0.12 0.00 0.00 -0.11 0.00 0.00 -0.34 22 1 0.00 0.17 -0.18 0.00 0.15 -0.15 0.00 0.30 0.17 52 53 54 A1 E E Frequencies -- 3178.1574 3182.9625 3182.9625 Red. masses -- 1.0859 1.0886 1.0886 Frc consts -- 6.4623 6.4978 6.4978 IR Inten -- 0.0000 0.0173 0.0173 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.02 0.01 0.00 0.02 0.01 2 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.02 -0.01 0.00 0.02 -0.01 4 6 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 -0.03 0.02 7 1 0.00 -0.23 0.13 0.00 0.35 -0.20 0.00 0.35 -0.20 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.02 0.00 0.01 -0.03 0.00 0.02 0.03 0.00 -0.02 10 6 0.03 0.00 0.01 0.02 0.00 0.01 -0.02 0.00 -0.01 11 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.03 0.00 0.01 0.02 0.00 -0.01 -0.02 0.00 0.01 13 6 0.02 0.00 0.01 -0.03 0.00 -0.02 0.03 0.00 0.02 14 1 -0.23 0.00 -0.13 0.35 0.00 0.20 -0.35 0.00 -0.20 15 1 0.30 0.00 -0.17 -0.26 0.00 0.15 0.26 0.00 -0.15 16 1 0.00 0.00 0.35 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.30 0.00 -0.17 -0.26 0.00 -0.15 0.26 0.00 0.15 18 1 0.23 0.00 -0.13 0.35 0.00 -0.20 -0.35 0.00 0.20 19 1 0.00 0.23 0.13 0.00 0.35 0.20 0.00 0.35 0.20 20 1 0.00 -0.30 0.17 0.00 -0.26 0.15 0.00 -0.26 0.15 21 1 0.00 0.00 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.30 0.17 0.00 -0.26 -0.15 0.00 -0.26 -0.15 55 56 57 B2 A1 E Frequencies -- 3190.3600 3190.7398 3197.3268 Red. masses -- 1.0919 1.0923 1.0955 Frc consts -- 6.5481 6.5518 6.5985 IR Inten -- 8.4633 0.0000 11.4203 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.03 0.02 2 6 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.03 -0.02 4 6 0.00 0.03 0.02 0.00 0.03 0.02 0.00 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.03 0.02 0.00 -0.03 0.02 0.00 0.02 -0.01 7 1 0.00 0.33 -0.19 0.00 0.33 -0.19 0.00 -0.25 0.15 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 0.00 0.02 0.03 0.00 -0.02 0.02 0.00 -0.01 10 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.03 0.00 0.02 11 6 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.00 12 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.03 0.00 -0.02 13 6 0.03 0.00 0.02 -0.03 0.00 -0.02 0.02 0.00 0.01 14 1 -0.33 0.00 -0.19 0.33 0.00 0.19 -0.25 0.00 -0.15 15 1 -0.07 0.00 0.04 0.06 0.00 -0.04 -0.35 0.00 0.20 16 1 0.00 0.00 -0.43 0.00 0.00 0.44 0.00 0.00 0.00 17 1 0.07 0.00 0.04 -0.06 0.00 -0.04 -0.35 0.00 -0.20 18 1 0.33 0.00 -0.19 -0.33 0.00 0.19 -0.25 0.00 0.15 19 1 0.00 -0.33 -0.19 0.00 -0.33 -0.19 0.00 -0.25 -0.15 20 1 0.00 -0.07 0.04 0.00 -0.06 0.04 0.00 -0.35 0.20 21 1 0.00 0.00 -0.43 0.00 0.00 -0.44 0.00 0.00 0.00 22 1 0.00 0.07 0.04 0.00 0.06 0.04 0.00 -0.35 -0.20 58 59 60 E B2 A1 Frequencies -- 3197.3268 3205.6001 3205.8489 Red. masses -- 1.0955 1.0991 1.0992 Frc consts -- 6.5985 6.6544 6.6557 IR Inten -- 11.4203 14.9088 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.00 0.03 0.02 0.00 0.03 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.04 3 6 0.00 -0.03 0.02 0.00 -0.03 0.02 0.00 -0.03 0.02 4 6 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 7 1 0.00 0.25 -0.15 0.00 -0.15 0.09 0.00 -0.15 0.09 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 10 6 0.03 0.00 0.02 0.03 0.00 0.02 -0.03 0.00 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 12 6 0.03 0.00 -0.02 -0.03 0.00 0.02 0.03 0.00 -0.02 13 6 0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 14 1 -0.25 0.00 -0.15 0.15 0.00 0.09 -0.15 0.00 -0.09 15 1 -0.35 0.00 0.20 0.31 0.00 -0.17 -0.31 0.00 0.17 16 1 0.00 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 0.43 17 1 -0.35 0.00 -0.20 -0.31 0.00 -0.17 0.31 0.00 0.17 18 1 -0.25 0.00 0.15 -0.15 0.00 0.09 0.15 0.00 -0.09 19 1 0.00 0.25 0.15 0.00 0.15 0.09 0.00 0.15 0.09 20 1 0.00 0.35 -0.20 0.00 0.31 -0.17 0.00 0.31 -0.17 21 1 0.00 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 -0.43 22 1 0.00 0.35 0.20 0.00 -0.31 -0.17 0.00 -0.31 -0.17 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 154.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 626.017093506.385803506.38580 X 0.00000 0.65127 0.75885 Y 0.00000 0.75885 -0.65127 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.13836 0.02470 0.02470 Rotational constants (GHZ): 2.88289 0.51470 0.51470 1 imaginary frequencies ignored. Zero-point vibrational energy 478316.4 (Joules/Mol) 114.32036 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 137.73 137.74 436.79 439.01 439.01 (Kelvin) 592.94 593.64 795.08 795.08 901.02 912.36 912.36 1041.10 1041.10 1097.04 1138.77 1138.77 1253.56 1258.19 1366.38 1366.38 1439.67 1439.75 1469.69 1469.69 1473.94 1476.65 1496.74 1531.33 1555.77 1597.08 1597.08 1697.93 1697.93 1734.24 1735.05 1890.27 1890.27 1911.27 1950.04 1950.04 2146.02 2146.02 2203.44 2245.20 2382.70 2382.70 2411.63 2429.74 4572.58 4572.65 4579.57 4579.57 4590.21 4590.76 4600.23 4600.23 4612.14 4612.50 Zero-point correction= 0.182181 (Hartree/Particle) Thermal correction to Energy= 0.190301 Thermal correction to Enthalpy= 0.191245 Thermal correction to Gibbs Free Energy= 0.149896 Sum of electronic and zero-point Energies= -463.045619 Sum of electronic and thermal Energies= -463.037499 Sum of electronic and thermal Enthalpies= -463.036555 Sum of electronic and thermal Free Energies= -463.077904 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.416 34.072 87.026 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.007 Rotational 0.889 2.981 27.666 Vibrational 117.638 28.111 18.353 Vibration 1 0.603 1.952 3.539 Vibration 2 0.603 1.952 3.539 Vibration 3 0.695 1.667 1.397 Vibration 4 0.696 1.664 1.389 Vibration 5 0.696 1.664 1.389 Vibration 6 0.776 1.444 0.919 Vibration 7 0.776 1.443 0.917 Vibration 8 0.908 1.134 0.539 Vibration 9 0.908 1.134 0.539 Q Log10(Q) Ln(Q) Total Bot 0.112889D-68 -68.947349 -158.757138 Total V=0 0.707878D+15 14.849959 34.193293 Vib (Bot) 0.604845D-82 -82.218356 -189.314760 Vib (Bot) 1 0.214553D+01 0.331536 0.763389 Vib (Bot) 2 0.214553D+01 0.331535 0.763389 Vib (Bot) 3 0.625176D+00 -0.203998 -0.469722 Vib (Bot) 4 0.621460D+00 -0.206587 -0.475684 Vib (Bot) 5 0.621460D+00 -0.206587 -0.475684 Vib (Bot) 6 0.428625D+00 -0.367922 -0.847172 Vib (Bot) 7 0.427964D+00 -0.368592 -0.848716 Vib (Bot) 8 0.283273D+00 -0.547795 -1.261345 Vib (Bot) 9 0.283273D+00 -0.547795 -1.261345 Vib (V=0) 0.379273D+02 1.578952 3.635672 Vib (V=0) 1 0.270302D+01 0.431850 0.994372 Vib (V=0) 2 0.270302D+01 0.431850 0.994371 Vib (V=0) 3 0.130053D+01 0.114120 0.262770 Vib (V=0) 4 0.129763D+01 0.113151 0.260539 Vib (V=0) 5 0.129763D+01 0.113151 0.260539 Vib (V=0) 6 0.115857D+01 0.063924 0.147190 Vib (V=0) 7 0.115814D+01 0.063763 0.146819 Vib (V=0) 8 0.107467D+01 0.031274 0.072012 Vib (V=0) 9 0.107467D+01 0.031274 0.072012 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.751739D+08 7.876067 18.135315 Rotational 0.248279D+06 5.394939 12.422307 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074053 0.000000000 -0.000032531 2 6 0.000049403 0.000000000 -0.000029609 3 6 0.000063600 0.000000000 -0.000049970 4 6 0.000008286 0.000000000 -0.000256266 5 6 -0.000546853 0.000000000 0.000327750 6 6 0.000229907 0.000000000 0.000113508 7 1 -0.000079625 0.000000000 0.000002363 8 6 0.000546853 0.000000000 -0.000327750 9 6 -0.000119096 0.000215551 0.000071379 10 6 -0.000068827 0.000010166 0.000041250 11 6 -0.000049403 0.000000000 0.000029609 12 6 -0.000068827 -0.000010166 0.000041250 13 6 -0.000119096 -0.000215551 0.000071379 14 1 0.000059624 0.000038906 -0.000035735 15 1 0.000039117 0.000009314 -0.000023444 16 1 0.000027456 0.000000000 -0.000016455 17 1 0.000039117 -0.000009314 -0.000023444 18 1 0.000059624 -0.000038906 -0.000035735 19 1 -0.000039623 0.000000000 0.000069107 20 1 -0.000034329 0.000000000 0.000031433 21 1 -0.000027456 0.000000000 0.000016455 22 1 -0.000043905 0.000000000 0.000015455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546853 RMS 0.000131702 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000404016 RMS 0.000057276 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00352 0.01723 0.01723 0.01728 0.01744 Eigenvalues --- 0.01813 0.01813 0.02163 0.02163 0.02415 Eigenvalues --- 0.02442 0.02536 0.02536 0.02713 0.02713 Eigenvalues --- 0.02865 0.02920 0.02969 0.02969 0.10873 Eigenvalues --- 0.10873 0.11310 0.11317 0.11763 0.11763 Eigenvalues --- 0.12276 0.12276 0.12645 0.12666 0.16273 Eigenvalues --- 0.16273 0.19248 0.19310 0.19400 0.19400 Eigenvalues --- 0.19400 0.19446 0.27394 0.27394 0.32847 Eigenvalues --- 0.35686 0.35686 0.35829 0.35909 0.35961 Eigenvalues --- 0.35967 0.35967 0.35984 0.36138 0.36156 Eigenvalues --- 0.42406 0.42697 0.42697 0.43016 0.48036 Eigenvalues --- 0.48036 0.48325 0.48336 0.52717 0.52794 Eigenvectors required to have negative eigenvalues: D26 D28 D25 D27 D38 1 0.49963 0.49963 0.49963 0.49963 -0.00894 D7 D15 D51 D49 D5 1 -0.00894 -0.00894 -0.00894 -0.00758 -0.00758 Angle between quadratic step and forces= 28.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033107 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.93D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62391 -0.00006 0.00000 -0.00007 -0.00007 2.62383 R2 2.62433 -0.00005 0.00000 -0.00004 -0.00004 2.62429 R3 2.04640 0.00003 0.00000 0.00009 0.00009 2.04648 R4 2.62391 -0.00006 0.00000 -0.00007 -0.00007 2.62383 R5 2.04591 0.00003 0.00000 0.00009 0.00009 2.04600 R6 2.62433 -0.00005 0.00000 -0.00004 -0.00004 2.62429 R7 2.04640 0.00003 0.00000 0.00009 0.00009 2.04648 R8 2.63298 -0.00016 0.00000 -0.00044 -0.00044 2.63254 R9 2.04800 0.00000 0.00000 -0.00001 -0.00001 2.04799 R10 2.63298 -0.00016 0.00000 -0.00044 -0.00044 2.63254 R11 2.81456 0.00040 0.00000 0.00139 0.00139 2.81594 R12 2.04800 0.00000 0.00000 -0.00001 -0.00001 2.04799 R13 2.63298 -0.00016 0.00000 -0.00044 -0.00044 2.63254 R14 2.63298 -0.00016 0.00000 -0.00044 -0.00044 2.63254 R15 2.62433 -0.00005 0.00000 -0.00004 -0.00004 2.62429 R16 2.04800 0.00000 0.00000 -0.00001 -0.00001 2.04799 R17 2.62391 -0.00006 0.00000 -0.00007 -0.00007 2.62383 R18 2.04640 0.00003 0.00000 0.00009 0.00009 2.04648 R19 2.62391 -0.00006 0.00000 -0.00007 -0.00007 2.62383 R20 2.04591 0.00003 0.00000 0.00009 0.00009 2.04600 R21 2.62433 -0.00005 0.00000 -0.00004 -0.00004 2.62429 R22 2.04640 0.00003 0.00000 0.00009 0.00009 2.04648 R23 2.04800 0.00000 0.00000 -0.00001 -0.00001 2.04799 A1 2.09645 -0.00001 0.00000 -0.00004 -0.00004 2.09642 A2 2.09578 -0.00003 0.00000 -0.00026 -0.00026 2.09552 A3 2.09095 0.00004 0.00000 0.00029 0.00029 2.09124 A4 2.08998 -0.00002 0.00000 -0.00005 -0.00005 2.08993 A5 2.09660 0.00001 0.00000 0.00003 0.00003 2.09663 A6 2.09660 0.00001 0.00000 0.00003 0.00003 2.09663 A7 2.09645 -0.00001 0.00000 -0.00004 -0.00004 2.09642 A8 2.09578 -0.00003 0.00000 -0.00026 -0.00026 2.09552 A9 2.09095 0.00004 0.00000 0.00029 0.00029 2.09124 A10 2.10296 0.00001 0.00000 -0.00003 -0.00003 2.10293 A11 2.10022 -0.00009 0.00000 -0.00069 -0.00069 2.09953 A12 2.08001 0.00008 0.00000 0.00072 0.00072 2.08073 A13 2.07757 0.00003 0.00000 0.00019 0.00019 2.07776 A14 2.10281 -0.00001 0.00000 -0.00009 -0.00009 2.10271 A15 2.10281 -0.00001 0.00000 -0.00009 -0.00009 2.10271 A16 2.10296 0.00001 0.00000 -0.00003 -0.00003 2.10293 A17 2.10022 -0.00009 0.00000 -0.00069 -0.00069 2.09953 A18 2.08001 0.00008 0.00000 0.00072 0.00072 2.08073 A19 2.10281 -0.00001 0.00000 -0.00009 -0.00009 2.10271 A20 2.10281 -0.00001 0.00000 -0.00009 -0.00009 2.10271 A21 2.07757 0.00003 0.00000 0.00019 0.00019 2.07776 A22 2.10296 0.00001 0.00000 -0.00003 -0.00003 2.10293 A23 2.08001 0.00008 0.00000 0.00072 0.00072 2.08073 A24 2.10022 -0.00009 0.00000 -0.00069 -0.00069 2.09953 A25 2.09645 -0.00001 0.00000 -0.00004 -0.00004 2.09642 A26 2.09095 0.00004 0.00000 0.00029 0.00029 2.09124 A27 2.09578 -0.00003 0.00000 -0.00026 -0.00026 2.09552 A28 2.08998 -0.00002 0.00000 -0.00005 -0.00005 2.08993 A29 2.09660 0.00001 0.00000 0.00003 0.00003 2.09663 A30 2.09660 0.00001 0.00000 0.00003 0.00003 2.09663 A31 2.09645 -0.00001 0.00000 -0.00004 -0.00004 2.09642 A32 2.09578 -0.00003 0.00000 -0.00026 -0.00026 2.09552 A33 2.09095 0.00004 0.00000 0.00029 0.00029 2.09124 A34 2.10296 0.00001 0.00000 -0.00003 -0.00003 2.10293 A35 2.08001 0.00008 0.00000 0.00072 0.00072 2.08073 A36 2.10022 -0.00009 0.00000 -0.00069 -0.00069 2.09953 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D26 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D27 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D28 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D39 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D42 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D43 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D46 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D47 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D49 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D51 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.001373 0.001800 YES RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-7.230214D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3887 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3885 -DE/DX = -0.0001 ! ! R5 R(2,21) 1.0826 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3887 -DE/DX = 0.0 ! ! R7 R(3,20) 1.0829 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3933 -DE/DX = -0.0002 ! ! R9 R(4,19) 1.0838 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3933 -DE/DX = -0.0002 ! ! R11 R(5,8) 1.4894 -DE/DX = 0.0004 ! ! R12 R(6,7) 1.0838 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3933 -DE/DX = -0.0002 ! ! R14 R(8,13) 1.3933 -DE/DX = -0.0002 ! ! R15 R(9,10) 1.3887 -DE/DX = 0.0 ! ! R16 R(9,18) 1.0838 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3885 -DE/DX = -0.0001 ! ! R18 R(10,17) 1.0829 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3885 -DE/DX = -0.0001 ! ! R20 R(11,16) 1.0826 -DE/DX = 0.0 ! ! R21 R(12,13) 1.3887 -DE/DX = 0.0 ! ! R22 R(12,15) 1.0829 -DE/DX = 0.0 ! ! R23 R(13,14) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.118 -DE/DX = 0.0 ! ! A2 A(2,1,22) 120.0793 -DE/DX = 0.0 ! ! A3 A(6,1,22) 119.8027 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7469 -DE/DX = 0.0 ! ! A5 A(1,2,21) 120.1265 -DE/DX = 0.0 ! ! A6 A(3,2,21) 120.1265 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.118 -DE/DX = 0.0 ! ! A8 A(2,3,20) 120.0793 -DE/DX = 0.0 ! ! A9 A(4,3,20) 119.8027 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4905 -DE/DX = 0.0 ! ! A11 A(3,4,19) 120.334 -DE/DX = -0.0001 ! ! A12 A(5,4,19) 119.1756 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 119.0361 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.482 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.482 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4905 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.334 -DE/DX = -0.0001 ! ! A18 A(5,6,7) 119.1756 -DE/DX = 0.0001 ! ! A19 A(5,8,9) 120.482 -DE/DX = 0.0 ! ! A20 A(5,8,13) 120.482 -DE/DX = 0.0 ! ! A21 A(9,8,13) 119.0361 -DE/DX = 0.0 ! ! A22 A(8,9,10) 120.4905 -DE/DX = 0.0 ! ! A23 A(8,9,18) 119.1756 -DE/DX = 0.0001 ! ! A24 A(10,9,18) 120.334 -DE/DX = -0.0001 ! ! A25 A(9,10,11) 120.118 -DE/DX = 0.0 ! ! A26 A(9,10,17) 119.8027 -DE/DX = 0.0 ! ! A27 A(11,10,17) 120.0793 -DE/DX = 0.0 ! ! A28 A(10,11,12) 119.7469 -DE/DX = 0.0 ! ! A29 A(10,11,16) 120.1265 -DE/DX = 0.0 ! ! A30 A(12,11,16) 120.1265 -DE/DX = 0.0 ! ! A31 A(11,12,13) 120.118 -DE/DX = 0.0 ! ! A32 A(11,12,15) 120.0793 -DE/DX = 0.0 ! ! A33 A(13,12,15) 119.8027 -DE/DX = 0.0 ! ! A34 A(8,13,12) 120.4905 -DE/DX = 0.0 ! ! A35 A(8,13,14) 119.1756 -DE/DX = 0.0001 ! ! A36 A(12,13,14) 120.334 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,21) 180.0 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(22,1,2,21) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(22,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(22,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,20) 180.0 -DE/DX = 0.0 ! ! D11 D(21,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(21,2,3,20) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,19) 180.0 -DE/DX = 0.0 ! ! D15 D(20,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(20,3,4,19) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(19,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(19,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 90.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,13) -90.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) -90.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,13) 90.0 -DE/DX = 0.0 ! ! D29 D(5,8,9,10) -180.0 -DE/DX = 0.0 ! ! D30 D(5,8,9,18) 0.0 -DE/DX = 0.0 ! ! D31 D(13,8,9,10) 0.0 -DE/DX = 0.0 ! ! D32 D(13,8,9,18) 180.0 -DE/DX = 0.0 ! ! D33 D(5,8,13,12) 180.0 -DE/DX = 0.0 ! ! D34 D(5,8,13,14) 0.0 -DE/DX = 0.0 ! ! D35 D(9,8,13,12) 0.0 -DE/DX = 0.0 ! ! D36 D(9,8,13,14) 180.0 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D38 D(8,9,10,17) 180.0 -DE/DX = 0.0 ! ! D39 D(18,9,10,11) -180.0 -DE/DX = 0.0 ! ! D40 D(18,9,10,17) 0.0 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.0 -DE/DX = 0.0 ! ! D42 D(9,10,11,16) 180.0 -DE/DX = 0.0 ! ! D43 D(17,10,11,12) -180.0 -DE/DX = 0.0 ! ! D44 D(17,10,11,16) 0.0 -DE/DX = 0.0 ! ! D45 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D46 D(10,11,12,15) 180.0 -DE/DX = 0.0 ! ! D47 D(16,11,12,13) 180.0 -DE/DX = 0.0 ! ! D48 D(16,11,12,15) 0.0 -DE/DX = 0.0 ! ! D49 D(11,12,13,8) 0.0 -DE/DX = 0.0 ! ! D50 D(11,12,13,14) 180.0 -DE/DX = 0.0 ! ! D51 D(15,12,13,8) 180.0 -DE/DX = 0.0 ! ! 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IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON Job cpu time: 0 days 1 hours 47 minutes 1.7 seconds. File lengths (MBytes): RWF= 206 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Tue May 23 12:04:28 2017.