Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6356. 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: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15 - ex1TS .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.08791 0.6044 0. C -1.06898 1.34727 -0.717 C -1.06898 2.73351 -0.717 C -3.08791 3.47639 0. C -3.96554 2.74347 -0.77847 C -3.96554 1.33731 -0.77847 H -3.03538 -0.47511 -0.11043 H -0.56798 0.80625 0.07955 H -0.56798 3.27453 0.07955 H -3.03538 4.55589 -0.11043 H -4.51567 3.25374 -1.56682 H -4.51567 0.82705 -1.56682 H -1.17153 3.27554 -1.64941 H -1.17153 0.80524 -1.64941 H -2.76704 0.97442 0.96621 H -2.76704 3.10636 0.96621 Add virtual bond connecting atoms C1 and C2 Dist= 4.29D+00. Add virtual bond connecting atoms C4 and C3 Dist= 4.29D+00. Add virtual bond connecting atoms H15 and C2 Dist= 4.57D+00. Add virtual bond connecting atoms H15 and H8 Dist= 4.49D+00. Add virtual bond connecting atoms H16 and C3 Dist= 4.57D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2676 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3833 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0864 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0833 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3862 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0854 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0834 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.4198 calculate D2E/DX2 analytically ! ! R9 R(3,4) 2.2676 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.0834 calculate D2E/DX2 analytically ! ! R12 R(3,16) 2.4198 calculate D2E/DX2 analytically ! ! R13 R(4,5) 1.3833 calculate D2E/DX2 analytically ! ! R14 R(4,10) 1.0864 calculate D2E/DX2 analytically ! ! R15 R(4,16) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.4062 calculate D2E/DX2 analytically ! ! R17 R(5,11) 1.0884 calculate D2E/DX2 analytically ! ! R18 R(6,12) 1.0884 calculate D2E/DX2 analytically ! ! R19 R(8,15) 2.377 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 102.3194 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 104.4974 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.9967 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 120.5919 calculate D2E/DX2 analytically ! ! A5 A(7,1,15) 114.567 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 109.1235 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 90.895 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 91.3725 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 119.8964 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 120.021 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 98.8636 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 115.2075 calculate D2E/DX2 analytically ! ! A13 A(14,2,15) 117.0745 calculate D2E/DX2 analytically ! ! A14 A(2,3,4) 109.1236 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 119.8964 calculate D2E/DX2 analytically ! ! A16 A(2,3,13) 120.021 calculate D2E/DX2 analytically ! ! A17 A(2,3,16) 98.8637 calculate D2E/DX2 analytically ! ! A18 A(4,3,9) 90.8949 calculate D2E/DX2 analytically ! ! A19 A(4,3,13) 91.3725 calculate D2E/DX2 analytically ! ! A20 A(9,3,13) 115.2075 calculate D2E/DX2 analytically ! ! A21 A(9,3,16) 74.7302 calculate D2E/DX2 analytically ! ! A22 A(13,3,16) 117.0745 calculate D2E/DX2 analytically ! ! A23 A(3,4,5) 102.3194 calculate D2E/DX2 analytically ! ! A24 A(3,4,10) 104.4974 calculate D2E/DX2 analytically ! ! A25 A(5,4,10) 119.9966 calculate D2E/DX2 analytically ! ! A26 A(5,4,16) 120.5919 calculate D2E/DX2 analytically ! ! A27 A(10,4,16) 114.5671 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 121.995 calculate D2E/DX2 analytically ! ! A29 A(4,5,11) 118.6815 calculate D2E/DX2 analytically ! ! A30 A(6,5,11) 117.9591 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 121.9949 calculate D2E/DX2 analytically ! ! A32 A(1,6,12) 118.6815 calculate D2E/DX2 analytically ! ! A33 A(5,6,12) 117.9591 calculate D2E/DX2 analytically ! ! A34 A(1,15,8) 85.2484 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 49.4784 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 171.6886 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -73.0691 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 175.2837 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -62.5061 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 52.7362 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -57.871 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 108.5162 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -172.8279 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -6.4407 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,5) 33.1493 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,12) -160.4635 calculate D2E/DX2 analytically ! ! D13 D(6,1,15,8) -122.1645 calculate D2E/DX2 analytically ! ! D14 D(7,1,15,8) 82.4872 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 102.6165 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -103.2759 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,16) 25.1965 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -102.6165 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,9) 0.0 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,13) 154.1076 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,16) -77.42 calculate D2E/DX2 analytically ! ! D23 D(14,2,3,4) 103.2758 calculate D2E/DX2 analytically ! ! D24 D(14,2,3,9) -154.1077 calculate D2E/DX2 analytically ! ! D25 D(14,2,3,13) -0.0001 calculate D2E/DX2 analytically ! ! D26 D(14,2,3,16) 128.4723 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,4) -25.1965 calculate D2E/DX2 analytically ! ! D28 D(15,2,3,9) 77.42 calculate D2E/DX2 analytically ! ! D29 D(15,2,3,13) -128.4723 calculate D2E/DX2 analytically ! ! D30 D(15,2,3,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(8,2,15,1) -125.7792 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,5) -49.4784 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,10) -175.2836 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,5) -171.6886 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,10) 62.5062 calculate D2E/DX2 analytically ! ! D36 D(13,3,4,5) 73.0692 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,10) -52.736 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 57.871 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -108.5163 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,6) 172.8279 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,11) 6.4406 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,6) -33.1492 calculate D2E/DX2 analytically ! ! D43 D(16,4,5,11) 160.4635 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -166.4812 calculate D2E/DX2 analytically ! ! D46 D(11,5,6,1) 166.4812 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,12) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. 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 -3.087912 0.604396 0.000000 2 6 0 -1.068983 1.347275 -0.716999 3 6 0 -1.068983 2.733507 -0.716999 4 6 0 -3.087910 3.476389 0.000000 5 6 0 -3.965543 2.743475 -0.778469 6 6 0 -3.965544 1.337310 -0.778469 7 1 0 -3.035384 -0.475109 -0.110429 8 1 0 -0.567983 0.806252 0.079549 9 1 0 -0.567983 3.274530 0.079550 10 1 0 -3.035382 4.555893 -0.110430 11 1 0 -4.515668 3.253739 -1.566824 12 1 0 -4.515669 0.827047 -1.566824 13 1 0 -1.171527 3.275538 -1.649408 14 1 0 -1.171528 0.805245 -1.649408 15 1 0 -2.767037 0.974420 0.966205 16 1 0 -2.767035 3.106365 0.966205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.267605 0.000000 3 C 3.020476 1.386232 0.000000 4 C 2.871993 3.020477 2.267604 0.000000 5 C 2.439653 3.216087 2.897229 1.383263 0.000000 6 C 1.383262 2.897230 3.216086 2.439655 1.406165 7 H 1.086409 2.748771 3.811808 3.953390 3.416249 8 H 2.529252 1.085447 2.144715 3.672328 4.004053 9 H 3.672327 2.144715 1.085448 2.529250 3.544239 10 H 3.953389 3.811808 2.748771 1.086408 2.143906 11 H 3.392999 4.029447 3.587824 2.131432 1.088352 12 H 2.131432 3.587824 4.029446 3.393000 2.144024 13 H 3.678054 2.144318 1.083374 2.536417 2.974584 14 H 2.536418 1.083374 2.144317 3.678053 3.510241 15 H 1.083250 2.419831 2.968324 2.701178 2.758597 16 H 2.701178 2.968325 2.419830 1.083250 2.147556 6 7 8 9 10 6 C 0.000000 7 H 2.143907 0.000000 8 H 3.544240 2.786763 0.000000 9 H 4.004053 4.492655 2.468278 0.000000 10 H 3.416249 5.031002 4.492656 2.786762 0.000000 11 H 2.144024 4.268095 4.927977 4.277288 2.451109 12 H 1.088352 2.451110 4.277289 4.927976 4.268094 13 H 3.510241 4.462037 3.074237 1.831273 2.735273 14 H 2.974585 2.735274 1.831273 3.074237 4.462036 15 H 2.147556 1.825455 2.377031 3.303408 3.749413 16 H 2.758599 3.749414 3.303409 2.377029 1.825455 11 12 13 14 15 11 H 0.000000 12 H 2.426692 0.000000 13 H 3.345232 4.145505 0.000000 14 H 4.145505 3.345232 2.470293 0.000000 15 H 3.830045 3.081504 3.831739 3.068501 0.000000 16 H 3.081505 3.830045 3.068501 3.831739 2.131945 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.444771 -1.435996 0.489292 2 6 0 1.574158 -0.693116 -0.227707 3 6 0 1.574157 0.693116 -0.227707 4 6 0 -0.444771 1.435997 0.489292 5 6 0 -1.322403 0.703082 -0.289177 6 6 0 -1.322403 -0.703083 -0.289177 7 1 0 -0.392242 -2.515501 0.378863 8 1 0 2.075158 -1.234139 0.568841 9 1 0 2.075156 1.234139 0.568842 10 1 0 -0.392243 2.515501 0.378862 11 1 0 -1.872529 1.213346 -1.077532 12 1 0 -1.872528 -1.213346 -1.077532 13 1 0 1.471612 1.235147 -1.160116 14 1 0 1.471613 -1.235146 -1.160116 15 1 0 -0.123896 -1.065972 1.455497 16 1 0 -0.123896 1.065973 1.455497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3472787 3.4653204 2.2594899 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.840495368623 -2.713639680977 0.924627796850 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.840495368623 -2.713639680977 0.924627796850 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.840495368623 -2.713639680977 0.924627796850 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.840495368623 -2.713639680977 0.924627796850 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.974726666182 -1.309799492208 -0.430303950703 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.974726666182 -1.309799492208 -0.430303950703 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.974726666182 -1.309799492208 -0.430303950703 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.974726666182 -1.309799492208 -0.430303950703 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.974725067120 1.309799344434 -0.430303950703 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.974725067120 1.309799344434 -0.430303950703 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.974725067120 1.309799344434 -0.430303950703 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.974725067120 1.309799344434 -0.430303950703 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.840494902105 2.713640544589 0.924627796850 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -0.840494902105 2.713640544589 0.924627796850 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -0.840494902105 2.713640544589 0.924627796850 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.840494902105 2.713640544589 0.924627796850 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.498980071848 1.328632793254 -0.546465416091 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.498980071848 1.328632793254 -0.546465416091 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.498980071848 1.328632793254 -0.546465416091 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.498980071848 1.328632793254 -0.546465416091 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.498980339519 -1.328633954395 -0.546465416091 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.498980339519 -1.328633954395 -0.546465416091 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.498980339519 -1.328633954395 -0.546465416091 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.498980339519 -1.328633954395 -0.546465416091 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.741230589072 -4.753608429465 0.715947229721 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.741230589072 -4.753608429465 0.715947229721 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.921480082845 -2.332184215880 1.074953620995 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 3.921480082845 -2.332184215880 1.074953620995 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 3.921477235609 2.332185223945 1.074955510721 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 3.921477235609 2.332185223945 1.074955510721 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.741232613038 4.753607524536 0.715945339995 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.741232613038 4.753607524536 0.715945339995 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.538566249307 2.292891374138 -2.036240461583 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.538566249307 2.292891374138 -2.036240461583 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.538565339768 -2.292891914726 -2.036240461583 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -3.538565339768 -2.292891914726 -2.036240461583 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.780944365300 2.334089371681 -2.192301604541 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.780944365300 2.334089371681 -2.192301604541 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.780945325134 -2.334087866304 -2.192301604541 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.780945325134 -2.334087866304 -2.192301604541 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -0.234129922568 -2.014395288243 2.750490635075 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -0.234129922568 -2.014395288243 2.750490635075 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -0.234128602381 2.014396892134 2.750490635075 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 -0.234128602381 2.014396892134 2.750490635075 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.1446216019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543882371 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.03D-01 1.50D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-02 2.84D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.75D-05 1.91D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-07 4.60D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.79D-11 1.19D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 5.17D-14 3.97D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 246 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18511 -10.18509 -10.18083 -10.18024 -10.17539 Alpha occ. eigenvalues -- -10.17488 -0.80050 -0.73950 -0.71085 -0.61731 Alpha occ. eigenvalues -- -0.57603 -0.51484 -0.48527 -0.45875 -0.42153 Alpha occ. eigenvalues -- -0.40119 -0.39998 -0.36143 -0.35024 -0.33750 Alpha occ. eigenvalues -- -0.33526 -0.22116 -0.21882 Alpha virt. eigenvalues -- -0.00821 0.01967 0.09622 0.11009 0.12566 Alpha virt. eigenvalues -- 0.14408 0.14703 0.15243 0.17292 0.20394 Alpha virt. eigenvalues -- 0.20566 0.24000 0.25045 0.29337 0.32410 Alpha virt. eigenvalues -- 0.36520 0.43191 0.46622 0.50507 0.52372 Alpha virt. eigenvalues -- 0.55582 0.57712 0.58395 0.61580 0.62734 Alpha virt. eigenvalues -- 0.64302 0.65787 0.67338 0.67584 0.73080 Alpha virt. eigenvalues -- 0.74577 0.82142 0.85465 0.86493 0.86505 Alpha virt. eigenvalues -- 0.86764 0.88553 0.89436 0.93903 0.95488 Alpha virt. eigenvalues -- 0.96196 0.99034 1.00794 1.06004 1.07110 Alpha virt. eigenvalues -- 1.11371 1.16113 1.23228 1.28916 1.38808 Alpha virt. eigenvalues -- 1.39796 1.49540 1.52999 1.60948 1.61257 Alpha virt. eigenvalues -- 1.74041 1.76656 1.82916 1.92355 1.93302 Alpha virt. eigenvalues -- 1.96281 1.97715 1.99440 2.03706 2.05462 Alpha virt. eigenvalues -- 2.09085 2.13216 2.19572 2.19887 2.25235 Alpha virt. eigenvalues -- 2.27834 2.27856 2.43243 2.52922 2.57734 Alpha virt. eigenvalues -- 2.60474 2.61024 2.67151 2.70099 2.87074 Alpha virt. eigenvalues -- 3.05092 4.12090 4.22959 4.27981 4.28800 Alpha virt. eigenvalues -- 4.43294 4.53783 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18511 -10.18509 -10.18083 -10.18024 -10.17539 1 1 C 1S 0.70230 0.70132 -0.00017 -0.00020 -0.02199 2 2S 0.03557 0.03495 -0.00042 -0.00066 -0.00139 3 2PX 0.00024 0.00010 -0.00003 0.00001 0.00021 4 2PY 0.00024 0.00000 -0.00007 -0.00006 -0.00012 5 2PZ -0.00001 -0.00006 0.00002 -0.00002 0.00014 6 3S -0.01453 -0.01071 0.00173 0.00309 0.00302 7 3PX -0.00019 -0.00004 0.00078 0.00084 -0.00094 8 3PY -0.00252 -0.00038 0.00063 0.00113 0.00076 9 3PZ 0.00058 0.00053 -0.00021 -0.00040 -0.00066 10 4XX -0.00638 -0.00661 0.00001 0.00001 0.00004 11 4YY -0.00620 -0.00641 -0.00014 -0.00018 0.00015 12 4ZZ -0.00628 -0.00646 -0.00012 -0.00016 0.00010 13 4XY -0.00013 -0.00012 0.00008 0.00012 0.00003 14 4XZ 0.00011 0.00018 -0.00004 -0.00005 -0.00008 15 4YZ 0.00004 0.00000 -0.00005 -0.00007 0.00004 16 2 C 1S -0.00006 0.00002 0.70190 0.70235 0.00065 17 2S -0.00072 -0.00042 0.03472 0.03553 -0.00005 18 2PX 0.00005 0.00001 -0.00018 -0.00020 0.00016 19 2PY 0.00008 0.00001 -0.00027 0.00025 -0.00004 20 2PZ 0.00001 0.00000 0.00009 0.00010 0.00006 21 3S 0.00387 0.00175 -0.00793 -0.01602 0.00013 22 3PX -0.00171 -0.00061 0.00044 0.00101 -0.00037 23 3PY -0.00007 -0.00054 0.00108 -0.00230 0.00014 24 3PZ 0.00045 0.00021 -0.00016 -0.00044 -0.00030 25 4XX 0.00002 0.00002 -0.00670 -0.00648 -0.00008 26 4YY -0.00023 -0.00012 -0.00656 -0.00589 -0.00007 27 4ZZ -0.00016 -0.00014 -0.00649 -0.00625 -0.00012 28 4XY 0.00001 0.00009 -0.00008 0.00001 0.00001 29 4XZ -0.00008 -0.00006 0.00009 0.00010 0.00001 30 4YZ 0.00001 -0.00002 0.00003 0.00000 0.00004 31 3 C 1S 0.00006 0.00002 0.70204 -0.70221 0.00065 32 2S 0.00072 -0.00042 0.03473 -0.03553 -0.00005 33 2PX -0.00005 0.00001 -0.00018 0.00020 0.00016 34 2PY 0.00008 -0.00001 0.00027 0.00025 0.00004 35 2PZ -0.00001 0.00000 0.00009 -0.00010 0.00006 36 3S -0.00387 0.00176 -0.00794 0.01602 0.00013 37 3PX 0.00171 -0.00061 0.00044 -0.00101 -0.00037 38 3PY -0.00007 0.00054 -0.00108 -0.00230 -0.00014 39 3PZ -0.00045 0.00022 -0.00016 0.00044 -0.00030 40 4XX -0.00001 0.00002 -0.00670 0.00648 -0.00008 41 4YY 0.00023 -0.00012 -0.00656 0.00588 -0.00007 42 4ZZ 0.00016 -0.00014 -0.00650 0.00625 -0.00012 43 4XY 0.00001 -0.00009 0.00008 0.00001 -0.00001 44 4XZ 0.00008 -0.00006 0.00009 -0.00010 0.00001 45 4YZ 0.00001 0.00002 -0.00003 0.00000 -0.00004 46 4 C 1S -0.70148 0.70213 -0.00017 0.00020 -0.02199 47 2S -0.03553 0.03500 -0.00042 0.00066 -0.00139 48 2PX -0.00024 0.00010 -0.00003 -0.00001 0.00021 49 2PY 0.00024 0.00000 0.00007 -0.00006 0.00012 50 2PZ 0.00001 -0.00006 0.00002 0.00002 0.00014 51 3S 0.01452 -0.01073 0.00173 -0.00309 0.00302 52 3PX 0.00019 -0.00004 0.00078 -0.00084 -0.00094 53 3PY -0.00252 0.00038 -0.00063 0.00113 -0.00076 54 3PZ -0.00058 0.00053 -0.00021 0.00040 -0.00066 55 4XX 0.00638 -0.00662 0.00001 -0.00001 0.00004 56 4YY 0.00619 -0.00641 -0.00014 0.00018 0.00015 57 4ZZ 0.00627 -0.00647 -0.00012 0.00016 0.00010 58 4XY -0.00013 0.00012 -0.00008 0.00012 -0.00003 59 4XZ -0.00011 0.00018 -0.00004 0.00005 -0.00008 60 4YZ 0.00004 0.00000 0.00005 -0.00007 -0.00004 61 5 C 1S -0.02077 0.02174 -0.00072 0.00026 0.70162 62 2S -0.00074 0.00070 -0.00011 0.00006 0.03472 63 2PX 0.00009 -0.00015 -0.00010 0.00006 0.00018 64 2PY 0.00017 -0.00011 0.00000 0.00001 0.00020 65 2PZ 0.00015 -0.00019 0.00003 0.00001 -0.00003 66 3S -0.00527 0.00292 0.00008 0.00084 -0.00757 67 3PX -0.00222 0.00097 -0.00010 0.00053 -0.00072 68 3PY -0.00065 0.00067 0.00010 -0.00013 -0.00085 69 3PZ -0.00202 0.00085 -0.00019 0.00043 -0.00032 70 4XX 0.00031 -0.00034 -0.00007 0.00004 -0.00675 71 4YY 0.00042 -0.00032 -0.00005 0.00006 -0.00677 72 4ZZ 0.00033 -0.00037 -0.00009 0.00004 -0.00670 73 4XY 0.00007 -0.00009 0.00001 0.00001 0.00004 74 4XZ 0.00008 -0.00004 -0.00002 0.00000 0.00011 75 4YZ 0.00009 -0.00008 0.00005 -0.00005 0.00001 76 6 C 1S 0.02079 0.02172 -0.00072 -0.00026 0.70147 77 2S 0.00074 0.00069 -0.00011 -0.00006 0.03471 78 2PX -0.00009 -0.00015 -0.00010 -0.00006 0.00018 79 2PY 0.00017 0.00011 0.00000 0.00001 -0.00020 80 2PZ -0.00015 -0.00019 0.00003 -0.00001 -0.00003 81 3S 0.00527 0.00292 0.00008 -0.00084 -0.00757 82 3PX 0.00222 0.00097 -0.00010 -0.00053 -0.00072 83 3PY -0.00065 -0.00067 -0.00010 -0.00013 0.00085 84 3PZ 0.00203 0.00085 -0.00019 -0.00043 -0.00032 85 4XX -0.00031 -0.00034 -0.00007 -0.00004 -0.00675 86 4YY -0.00042 -0.00032 -0.00005 -0.00006 -0.00677 87 4ZZ -0.00033 -0.00037 -0.00009 -0.00004 -0.00670 88 4XY 0.00007 0.00009 -0.00001 0.00001 -0.00004 89 4XZ -0.00008 -0.00004 -0.00002 0.00000 0.00011 90 4YZ 0.00009 0.00008 -0.00005 -0.00005 -0.00001 91 7 H 1S -0.00017 -0.00016 -0.00003 -0.00003 -0.00004 92 2S 0.00126 0.00187 0.00002 -0.00005 0.00005 93 8 H 1S -0.00019 -0.00008 -0.00018 0.00006 0.00003 94 2S -0.00035 -0.00036 0.00190 0.00191 0.00031 95 9 H 1S 0.00019 -0.00008 -0.00018 -0.00006 0.00003 96 2S 0.00035 -0.00036 0.00190 -0.00191 0.00031 97 10 H 1S 0.00017 -0.00016 -0.00003 0.00003 -0.00004 98 2S -0.00125 0.00187 0.00002 0.00005 0.00005 99 11 H 1S 0.00002 -0.00009 0.00002 0.00000 -0.00028 100 2S -0.00039 0.00023 -0.00022 0.00024 0.00143 101 12 H 1S -0.00002 -0.00009 0.00002 0.00000 -0.00028 102 2S 0.00039 0.00023 -0.00022 -0.00024 0.00143 103 13 H 1S 0.00028 -0.00014 -0.00016 -0.00005 -0.00011 104 2S 0.00024 -0.00018 0.00187 -0.00182 -0.00006 105 14 H 1S -0.00028 -0.00014 -0.00016 0.00005 -0.00011 106 2S -0.00024 -0.00018 0.00187 0.00182 -0.00006 107 15 H 1S 0.00018 -0.00010 -0.00016 -0.00023 -0.00006 108 2S 0.00265 0.00163 -0.00020 -0.00029 -0.00003 109 16 H 1S -0.00018 -0.00010 -0.00016 0.00023 -0.00006 110 2S -0.00265 0.00163 -0.00020 0.00029 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -10.17488 -0.80050 -0.73950 -0.71085 -0.61731 1 1 C 1S -0.02103 -0.08946 0.01310 -0.12990 -0.10557 2 2S -0.00121 0.16882 -0.02596 0.25187 0.20951 3 2PX 0.00014 -0.03868 0.03430 -0.04380 0.02466 4 2PY -0.00008 0.04429 -0.01091 0.00902 -0.04432 5 2PZ 0.00009 -0.02978 0.01191 -0.02692 0.05893 6 3S 0.00448 0.13542 -0.01876 0.22822 0.19618 7 3PX -0.00096 -0.00217 0.00893 -0.00237 0.01351 8 3PY 0.00145 0.01402 -0.00224 0.00113 -0.01577 9 3PZ -0.00060 -0.00217 0.00056 0.00187 0.01913 10 4XX -0.00002 -0.00412 0.00124 -0.00654 -0.00921 11 4YY 0.00004 0.00149 -0.00059 0.00061 0.00262 12 4ZZ 0.00008 -0.00136 -0.00006 -0.00115 -0.00083 13 4XY 0.00005 -0.00439 0.00303 -0.00354 0.00214 14 4XZ -0.00017 0.00659 -0.00253 0.00810 0.00290 15 4YZ 0.00007 -0.00181 0.00103 0.00090 0.00708 16 2 C 1S 0.00022 -0.04185 -0.14958 -0.01816 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-0.00136 -0.00006 0.00115 -0.00083 58 4XY 0.00005 0.00439 -0.00303 -0.00354 -0.00214 59 4XZ 0.00017 0.00659 -0.00253 -0.00810 0.00290 60 4YZ 0.00007 0.00181 -0.00103 0.00090 -0.00708 61 5 C 1S -0.70179 -0.12623 0.04981 0.08102 0.07629 62 2S -0.03540 0.24424 -0.09759 -0.16223 -0.15314 63 2PX -0.00022 0.03910 0.00094 -0.04915 0.07929 64 2PY 0.00028 -0.03933 0.02198 -0.10303 0.12665 65 2PZ -0.00005 0.02586 -0.00238 -0.03767 0.09422 66 3S 0.01591 0.15767 -0.06880 -0.10067 -0.13314 67 3PX 0.00203 -0.00117 0.00250 0.00571 0.02311 68 3PY -0.00264 -0.00247 0.00331 -0.03175 0.02595 69 3PZ 0.00152 -0.00467 0.00173 0.01150 0.02985 70 4XX 0.00649 -0.00662 0.00414 0.00062 0.00741 71 4YY 0.00608 0.00485 -0.00227 0.00730 -0.00452 72 4ZZ 0.00641 -0.00543 0.00217 -0.00039 0.00472 73 4XY -0.00015 0.00063 -0.00003 -0.00480 0.00407 74 4XZ -0.00015 0.00806 -0.00278 -0.00814 -0.00050 75 4YZ -0.00007 -0.00033 0.00056 -0.00287 0.00453 76 6 C 1S 0.70194 -0.12623 0.04981 -0.08102 0.07629 77 2S 0.03540 0.24424 -0.09759 0.16223 -0.15314 78 2PX 0.00022 0.03910 0.00094 0.04915 0.07929 79 2PY 0.00028 0.03933 -0.02198 -0.10303 -0.12665 80 2PZ 0.00005 0.02586 -0.00238 0.03767 0.09422 81 3S -0.01591 0.15767 -0.06880 0.10067 -0.13314 82 3PX -0.00203 -0.00117 0.00250 -0.00571 0.02311 83 3PY -0.00264 0.00247 -0.00331 -0.03175 -0.02595 84 3PZ -0.00152 -0.00467 0.00173 -0.01150 0.02985 85 4XX -0.00649 -0.00662 0.00414 -0.00062 0.00741 86 4YY -0.00608 0.00485 -0.00227 -0.00730 -0.00452 87 4ZZ -0.00641 -0.00543 0.00217 0.00039 0.00472 88 4XY -0.00015 -0.00063 0.00003 -0.00480 -0.00407 89 4XZ 0.00015 0.00806 -0.00278 0.00814 -0.00050 90 4YZ -0.00007 0.00033 -0.00056 -0.00287 -0.00453 91 7 H 1S -0.00002 0.04014 -0.00425 0.08504 0.09899 92 2S 0.00003 0.00876 -0.00107 0.02202 0.03971 93 8 H 1S 0.00009 0.02160 0.08392 0.01662 -0.00717 94 2S 0.00062 0.00362 0.01791 0.00591 -0.00074 95 9 H 1S -0.00009 0.02160 0.08392 -0.01662 -0.00717 96 2S -0.00062 0.00362 0.01791 -0.00591 -0.00074 97 10 H 1S 0.00002 0.04014 -0.00425 -0.08505 0.09899 98 2S -0.00003 0.00876 -0.00107 -0.02202 0.03971 99 11 H 1S 0.00023 0.05697 -0.02828 -0.05244 -0.07944 100 2S -0.00092 0.00572 -0.00611 -0.00665 -0.03035 101 12 H 1S -0.00023 0.05697 -0.02828 0.05244 -0.07944 102 2S 0.00092 0.00572 -0.00611 0.00665 -0.03035 103 13 H 1S 0.00021 0.02272 0.08127 -0.01700 -0.01577 104 2S 0.00017 0.00475 0.01722 -0.00625 -0.00498 105 14 H 1S -0.00021 0.02272 0.08127 0.01700 -0.01577 106 2S -0.00017 0.00475 0.01722 0.00625 -0.00498 107 15 H 1S -0.00014 0.04783 0.00015 0.07392 0.10587 108 2S -0.00023 0.00745 0.00282 0.00931 0.04698 109 16 H 1S 0.00014 0.04783 0.00015 -0.07392 0.10587 110 2S 0.00023 0.00745 0.00282 -0.00931 0.04698 11 12 13 14 15 O O O O O Eigenvalues -- -0.57603 -0.51484 -0.48527 -0.45875 -0.42153 1 1 C 1S 0.00539 -0.05975 0.01345 0.00490 0.00519 2 2S -0.01248 0.12245 -0.02965 -0.00955 -0.01454 3 2PX 0.06337 0.09656 0.01286 0.05144 0.15396 4 2PY -0.01304 -0.07150 0.20658 -0.04678 -0.05018 5 2PZ 0.02845 0.15143 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-0.00184 46 4 C 1S -0.00539 0.05975 0.01344 0.00490 0.00519 47 2S 0.01248 -0.12245 -0.02965 -0.00955 -0.01454 48 2PX -0.06337 -0.09656 0.01286 0.05144 0.15396 49 2PY -0.01304 -0.07150 -0.20658 0.04678 0.05018 50 2PZ -0.02845 -0.15143 0.08303 0.08632 0.21478 51 3S 0.01260 -0.12350 -0.02829 -0.01131 0.00618 52 3PX -0.02683 -0.03746 0.00606 0.01817 0.05314 53 3PY -0.00505 -0.03697 -0.09172 0.01841 0.01112 54 3PZ -0.00640 -0.05722 0.03219 0.03005 0.07675 55 4XX -0.00086 0.00965 0.00033 0.00103 -0.00334 56 4YY 0.00025 -0.00602 -0.00404 0.00052 0.00191 57 4ZZ -0.00023 -0.00169 0.00326 0.00206 0.00860 58 4XY 0.00225 0.00357 0.00256 -0.00249 -0.00413 59 4XZ 0.00312 0.00121 -0.00008 0.00174 -0.00149 60 4YZ 0.00161 0.00799 0.00093 -0.00402 -0.00728 61 5 C 1S -0.03672 -0.08517 -0.00464 -0.00183 0.00828 62 2S 0.07603 0.17709 0.01270 0.00482 -0.01825 63 2PX -0.00182 -0.03286 0.09346 -0.10070 -0.14805 64 2PY 0.04872 0.10850 -0.18269 -0.03155 -0.17822 65 2PZ 0.00051 -0.06577 0.14463 -0.07482 -0.12107 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0.13269 -0.20793 0.04587 98 2S -0.04367 -0.14068 0.00750 -0.06696 -0.13530 99 11 H 1S -0.05172 -0.05756 -0.02278 0.31333 0.10608 100 2S 0.11502 0.17644 -0.03142 0.03967 -0.20668 101 12 H 1S 0.05172 0.05757 0.02278 -0.31333 0.10608 102 2S -0.11502 -0.17644 0.03142 -0.03967 -0.20668 103 13 H 1S 0.50776 0.14393 -0.08539 0.05501 0.08960 104 2S 0.08742 -0.00358 -0.06028 0.07559 -0.17818 105 14 H 1S -0.50776 -0.14393 0.08539 -0.05501 0.08960 106 2S -0.08742 0.00357 0.06028 -0.07559 -0.17818 107 15 H 1S 0.00787 -0.15559 0.19187 -0.22349 0.06496 108 2S -0.04080 -0.14140 0.16727 0.00164 -0.07604 109 16 H 1S -0.00787 0.15559 -0.19187 0.22349 0.06496 110 2S 0.04080 0.14140 -0.16727 -0.00164 -0.07604 106 107 108 109 110 V V V V V Eigenvalues -- 4.22959 4.27981 4.28800 4.43294 4.53783 1 1 C 1S 0.11603 -0.31160 0.26823 0.11112 -0.24552 2 2S -0.57661 1.80677 -1.35831 -0.24677 1.18142 3 2PX 0.03785 0.08114 0.07528 0.00976 0.09229 4 2PY -0.01504 -0.08392 0.03757 0.02674 -0.13662 5 2PZ 0.01938 0.09525 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0.01499 46 4 C 1S 0.11603 -0.31160 -0.26823 -0.11112 0.24552 47 2S -0.57661 1.80675 1.35833 0.24677 -1.18142 48 2PX 0.03785 0.08114 -0.07527 -0.00976 -0.09229 49 2PY 0.01504 0.08392 0.03757 0.02674 -0.13662 50 2PZ 0.01938 0.09525 -0.01895 -0.00441 -0.11206 51 3S -0.56187 1.77173 1.37406 1.10425 -2.28451 52 3PX -0.18228 -0.01701 0.12091 0.23393 0.00377 53 3PY 0.04143 -0.08020 -0.25402 -0.28509 0.51434 54 3PZ 0.01736 -0.08340 0.02447 -0.08022 0.06118 55 4XX 0.34579 -1.25023 -0.94793 -0.26495 1.00928 56 4YY 0.42926 -1.23989 -0.97674 -0.35130 0.94947 57 4ZZ 0.40838 -1.24120 -0.94582 -0.33574 0.95642 58 4XY 0.01325 -0.09641 0.00620 -0.04699 0.11446 59 4XZ -0.00279 -0.10419 0.06644 -0.00396 0.15128 60 4YZ -0.03747 -0.06979 0.03028 0.02729 0.08636 61 5 C 1S 0.15877 0.15292 -0.21726 -0.07011 -0.26318 62 2S -0.96229 -0.84753 1.29964 0.36109 1.44712 63 2PX 0.01939 0.14129 0.00225 -0.00825 -0.13230 64 2PY 0.02005 0.12635 0.19036 0.05961 0.08425 65 2PZ -0.02043 0.12074 0.02556 0.00701 -0.11623 66 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0.01447 0.01294 -0.01145 0.00044 97 10 H 1S 0.04957 -0.00267 0.02766 -0.00545 -0.00030 98 2S 0.05512 0.00111 0.03569 -0.00204 -0.00015 99 11 H 1S -0.06055 -0.00343 -0.01247 -0.00513 0.00065 100 2S -0.06523 -0.00652 -0.02571 -0.00195 0.00148 101 12 H 1S 0.11215 -0.03428 -0.04525 -0.06132 -0.00142 102 2S 0.04912 -0.01938 -0.03688 -0.05228 0.00114 103 13 H 1S 0.00628 0.00428 -0.00525 0.00407 0.00075 104 2S 0.00246 0.00986 -0.00644 -0.00195 0.00061 105 14 H 1S -0.00696 -0.01795 0.00431 0.00771 -0.00048 106 2S -0.00601 -0.00648 0.00568 -0.00269 -0.00031 107 15 H 1S -0.01555 -0.00226 0.01520 -0.01443 0.00140 108 2S -0.01433 -0.00530 0.00647 -0.02305 0.00120 109 16 H 1S -0.05057 0.00371 -0.01226 -0.02318 0.00031 110 2S -0.04946 0.00513 -0.01552 -0.02293 0.00072 86 87 88 89 90 86 4YY 0.00115 87 4ZZ -0.00025 0.00094 88 4XY -0.00004 0.00039 0.00096 89 4XZ -0.00049 0.00029 0.00019 0.00067 90 4YZ -0.00020 0.00015 0.00041 0.00030 0.00115 91 7 H 1S 0.00853 -0.00319 -0.00364 -0.00324 -0.00317 92 2S 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0.00008 -0.00001 0.00005 0.00000 110 2S -0.00028 0.00079 -0.00005 0.00019 -0.00003 76 77 78 79 80 76 6 C 1S 2.05246 77 2S -0.01388 0.32854 78 2PX 0.00000 0.00000 0.36556 79 2PY 0.00000 0.00000 0.00000 0.41420 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.38765 81 3S -0.02823 0.19344 0.00000 0.00000 0.00000 82 3PX 0.00000 0.00000 0.09840 0.00000 0.00000 83 3PY 0.00000 0.00000 0.00000 0.07499 0.00000 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.08965 85 4XX -0.00113 -0.00686 0.00000 0.00000 0.00000 86 4YY -0.00135 -0.00214 0.00000 0.00000 0.00000 87 4ZZ -0.00128 -0.00400 0.00000 0.00000 0.00000 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S 0.00000 -0.00019 -0.00015 -0.00048 -0.00005 92 2S 0.00017 -0.00267 -0.00205 -0.00620 -0.00009 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00003 0.00001 0.00000 0.00001 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 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0.00000 0.00009 88 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 7 H 1S -0.00273 -0.00037 -0.00044 0.00033 -0.00001 92 2S -0.00816 -0.00298 -0.00321 0.00166 -0.00023 93 8 H 1S 0.00001 -0.00005 0.00002 0.00002 0.00000 94 2S 0.00009 -0.00004 0.00013 0.00010 -0.00001 95 9 H 1S 0.00000 0.00001 0.00001 0.00000 0.00000 96 2S 0.00006 0.00033 0.00017 -0.00007 0.00000 97 10 H 1S 0.00012 -0.00001 0.00026 -0.00001 0.00000 98 2S 0.00177 0.00003 0.00280 -0.00003 0.00000 99 11 H 1S -0.00437 0.00017 -0.00215 0.00036 0.00000 100 2S -0.01684 0.00070 -0.00965 0.00030 0.00011 101 12 H 1S 0.04236 0.00893 0.01093 0.02288 -0.00029 102 2S 0.03464 0.00570 0.01007 0.02205 0.00042 103 13 H 1S 0.00001 0.00003 -0.00002 -0.00001 0.00000 104 2S 0.00007 0.00055 -0.00025 0.00003 0.00000 105 14 H 1S -0.00006 -0.00058 -0.00003 -0.00008 0.00000 106 2S -0.00044 -0.00102 -0.00017 0.00013 -0.00001 107 15 H 1S -0.00111 -0.00024 -0.00049 -0.00225 0.00001 108 2S -0.00368 -0.00124 -0.00046 -0.00784 0.00010 109 16 H 1S -0.00085 0.00009 -0.00045 -0.00085 0.00000 110 2S -0.00526 0.00050 -0.00221 -0.00323 0.00001 86 87 88 89 90 86 4YY 0.00115 87 4ZZ -0.00008 0.00094 88 4XY 0.00000 0.00000 0.00096 89 4XZ 0.00000 0.00000 0.00000 0.00067 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 91 7 H 1S 0.00010 -0.00001 0.00003 -0.00001 0.00002 92 2S 0.00096 -0.00027 0.00007 -0.00006 0.00006 93 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 94 2S 0.00000 0.00000 0.00000 0.00000 0.00000 95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 96 2S 0.00000 0.00000 0.00000 0.00000 0.00000 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S -0.00001 0.00000 -0.00001 0.00000 0.00000 99 11 H 1S 0.00003 0.00000 0.00003 0.00000 0.00006 100 2S -0.00012 0.00014 0.00013 0.00000 0.00028 101 12 H 1S -0.00095 0.00184 0.00109 0.00193 0.00212 102 2S -0.00159 0.00280 0.00025 0.00033 0.00049 103 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 104 2S 0.00000 0.00000 0.00000 0.00000 0.00000 105 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 106 2S 0.00000 0.00001 0.00000 0.00000 0.00000 107 15 H 1S -0.00001 0.00008 -0.00001 0.00005 0.00000 108 2S -0.00028 0.00079 -0.00005 0.00019 -0.00003 109 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S -0.00003 0.00004 -0.00002 0.00001 -0.00003 91 92 93 94 95 91 7 H 1S 0.21464 92 2S 0.10824 0.14203 93 8 H 1S 0.00000 0.00002 0.21384 94 2S 0.00000 0.00038 0.10794 0.14087 95 9 H 1S 0.00000 0.00000 -0.00002 -0.00115 0.21384 96 2S 0.00000 -0.00002 -0.00115 -0.00585 0.10794 97 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 98 2S 0.00000 -0.00001 0.00000 -0.00002 0.00002 99 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 100 2S 0.00000 -0.00015 0.00000 0.00001 0.00000 101 12 H 1S -0.00002 -0.00110 0.00000 0.00000 0.00000 102 2S -0.00099 -0.00520 0.00000 -0.00004 0.00000 103 13 H 1S 0.00000 0.00000 0.00000 0.00038 -0.00052 104 2S 0.00000 -0.00002 0.00038 0.00408 -0.00814 105 14 H 1S 0.00000 -0.00007 -0.00052 -0.00845 0.00000 106 2S -0.00013 -0.00059 -0.00814 -0.02520 0.00038 107 15 H 1S -0.00053 -0.00859 -0.00001 -0.00052 0.00000 108 2S -0.00826 -0.02572 -0.00054 -0.00173 0.00002 109 16 H 1S 0.00000 0.00001 0.00000 0.00003 -0.00001 110 2S -0.00001 -0.00009 0.00002 0.00039 -0.00054 96 97 98 99 100 96 2S 0.14088 97 10 H 1S 0.00000 0.21464 98 2S 0.00038 0.10824 0.14203 99 11 H 1S 0.00000 -0.00002 -0.00110 0.21739 100 2S -0.00004 -0.00099 -0.00520 0.11674 0.16669 101 12 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00111 102 2S 0.00001 0.00000 -0.00015 -0.00111 -0.00580 103 13 H 1S -0.00845 0.00000 -0.00007 0.00000 0.00001 104 2S -0.02520 -0.00013 -0.00059 0.00002 0.00037 105 14 H 1S 0.00038 0.00000 0.00000 0.00000 0.00000 106 2S 0.00408 0.00000 -0.00002 0.00000 -0.00001 107 15 H 1S 0.00003 0.00000 0.00001 0.00000 0.00000 108 2S 0.00039 -0.00001 -0.00009 0.00000 -0.00001 109 16 H 1S -0.00052 -0.00053 -0.00859 0.00000 0.00039 110 2S -0.00173 -0.00826 -0.02572 0.00042 0.00465 101 102 103 104 105 101 12 H 1S 0.21739 102 2S 0.11674 0.16669 103 13 H 1S 0.00000 0.00000 0.21350 104 2S 0.00000 -0.00001 0.10429 0.13100 105 14 H 1S 0.00000 0.00001 -0.00002 -0.00115 0.21350 106 2S 0.00002 0.00037 -0.00115 -0.00564 0.10429 107 15 H 1S 0.00000 0.00039 0.00000 0.00000 0.00000 108 2S 0.00042 0.00465 0.00000 0.00000 0.00004 109 16 H 1S 0.00000 0.00000 0.00000 0.00008 0.00000 110 2S 0.00000 -0.00001 0.00004 0.00082 0.00000 106 107 108 109 110 106 2S 0.13100 107 15 H 1S 0.00008 0.21527 108 2S 0.00082 0.10601 0.13729 109 16 H 1S 0.00000 -0.00001 0.00064 0.21527 110 2S 0.00000 0.00064 0.00394 0.10601 0.13729 Gross orbital populations: 1 1 1 C 1S 1.99218 2 2S 0.70169 3 2PX 0.60089 4 2PY 0.73058 5 2PZ 0.70001 6 3S 0.62282 7 3PX 0.37626 8 3PY 0.28771 9 3PZ 0.31393 10 4XX -0.01607 11 4YY 0.01099 12 4ZZ 0.00282 13 4XY 0.00386 14 4XZ 0.00454 15 4YZ 0.00496 16 2 C 1S 1.99209 17 2S 0.69807 18 2PX 0.57368 19 2PY 0.74484 20 2PZ 0.71363 21 3S 0.60719 22 3PX 0.41425 23 3PY 0.22772 24 3PZ 0.31609 25 4XX -0.02007 26 4YY 0.00171 27 4ZZ 0.00729 28 4XY 0.00612 29 4XZ 0.00293 30 4YZ 0.01222 31 3 C 1S 1.99209 32 2S 0.69807 33 2PX 0.57367 34 2PY 0.74484 35 2PZ 0.71363 36 3S 0.60719 37 3PX 0.41425 38 3PY 0.22772 39 3PZ 0.31609 40 4XX -0.02007 41 4YY 0.00171 42 4ZZ 0.00729 43 4XY 0.00612 44 4XZ 0.00293 45 4YZ 0.01222 46 4 C 1S 1.99218 47 2S 0.70169 48 2PX 0.60089 49 2PY 0.73058 50 2PZ 0.70001 51 3S 0.62282 52 3PX 0.37626 53 3PY 0.28771 54 3PZ 0.31393 55 4XX -0.01607 56 4YY 0.01099 57 4ZZ 0.00282 58 4XY 0.00386 59 4XZ 0.00454 60 4YZ 0.00496 61 5 C 1S 1.99185 62 2S 0.70935 63 2PX 0.64306 64 2PY 0.75083 65 2PZ 0.67905 66 3S 0.49082 67 3PX 0.32033 68 3PY 0.19554 69 3PZ 0.29089 70 4XX -0.01228 71 4YY 0.00186 72 4ZZ -0.00552 73 4XY 0.00871 74 4XZ 0.00530 75 4YZ 0.00989 76 6 C 1S 1.99185 77 2S 0.70935 78 2PX 0.64306 79 2PY 0.75083 80 2PZ 0.67905 81 3S 0.49082 82 3PX 0.32033 83 3PY 0.19554 84 3PZ 0.29089 85 4XX -0.01228 86 4YY 0.00186 87 4ZZ -0.00552 88 4XY 0.00871 89 4XZ 0.00530 90 4YZ 0.00989 91 7 H 1S 0.53055 92 2S 0.32912 93 8 H 1S 0.52951 94 2S 0.32505 95 9 H 1S 0.52951 96 2S 0.32505 97 10 H 1S 0.53055 98 2S 0.32912 99 11 H 1S 0.53383 100 2S 0.34575 101 12 H 1S 0.53383 102 2S 0.34575 103 13 H 1S 0.52930 104 2S 0.31826 105 14 H 1S 0.52930 106 2S 0.31826 107 15 H 1S 0.53104 108 2S 0.31297 109 16 H 1S 0.53104 110 2S 0.31297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097677 0.092088 -0.014389 -0.030774 -0.043021 0.563597 2 C 0.092088 5.023769 0.569093 -0.014389 -0.022375 -0.013736 3 C -0.014389 0.569093 5.023769 0.092088 -0.013736 -0.022375 4 C -0.030774 -0.014389 0.092088 5.097677 0.563596 -0.043021 5 C -0.043021 -0.022375 -0.013736 0.563596 4.788823 0.547957 6 C 0.563597 -0.013736 -0.022375 -0.043021 0.547957 4.788822 7 H 0.362419 -0.004685 0.000953 0.000395 0.005489 -0.026953 8 H -0.008760 0.376913 -0.038245 0.000881 0.000532 0.000318 9 H 0.000881 -0.038245 0.376913 -0.008760 0.000318 0.000532 10 H 0.000395 0.000953 -0.004685 0.362419 -0.026953 0.005489 11 H 0.006678 -0.000101 0.000610 -0.059740 0.369610 -0.045351 12 H -0.059740 0.000610 -0.000101 0.006678 -0.045351 0.369610 13 H 0.000614 -0.034336 0.382343 -0.007140 -0.002545 0.000461 14 H -0.007140 0.382343 -0.034336 0.000614 0.000461 -0.002545 15 H 0.370753 -0.013674 -0.006453 0.005882 -0.013483 -0.029623 16 H 0.005882 -0.006453 -0.013674 0.370754 -0.029623 -0.013483 7 8 9 10 11 12 1 C 0.362419 -0.008760 0.000881 0.000395 0.006678 -0.059740 2 C -0.004685 0.376913 -0.038245 0.000953 -0.000101 0.000610 3 C 0.000953 -0.038245 0.376913 -0.004685 0.000610 -0.000101 4 C 0.000395 0.000881 -0.008760 0.362419 -0.059740 0.006678 5 C 0.005489 0.000532 0.000318 -0.026953 0.369610 -0.045351 6 C -0.026953 0.000318 0.000532 0.005489 -0.045351 0.369610 7 H 0.573164 0.000392 -0.000026 -0.000007 -0.000159 -0.007309 8 H 0.000392 0.570588 -0.008168 -0.000026 0.000006 -0.000045 9 H -0.000026 -0.008168 0.570588 0.000392 -0.000045 0.000006 10 H -0.000007 -0.000026 0.000392 0.573164 -0.007309 -0.000159 11 H -0.000159 0.000006 -0.000045 -0.007309 0.617567 -0.008040 12 H -0.007309 -0.000045 0.000006 -0.000159 -0.008040 0.617567 13 H -0.000024 0.004843 -0.042308 -0.000792 0.000401 -0.000006 14 H -0.000792 -0.042308 0.004843 -0.000024 -0.000006 0.000401 15 H -0.043104 -0.002804 0.000443 -0.000092 -0.000013 0.005467 16 H -0.000092 0.000443 -0.002804 -0.043104 0.005467 -0.000013 13 14 15 16 1 C 0.000614 -0.007140 0.370753 0.005882 2 C -0.034336 0.382343 -0.013674 -0.006453 3 C 0.382343 -0.034336 -0.006453 -0.013674 4 C -0.007140 0.000614 0.005882 0.370754 5 C -0.002545 0.000461 -0.013483 -0.029623 6 C 0.000461 -0.002545 -0.029623 -0.013483 7 H -0.000024 -0.000792 -0.043104 -0.000092 8 H 0.004843 -0.042308 -0.002804 0.000443 9 H -0.042308 0.004843 0.000443 -0.002804 10 H -0.000792 -0.000024 -0.000092 -0.043104 11 H 0.000401 -0.000006 -0.000013 0.005467 12 H -0.000006 0.000401 0.005467 -0.000013 13 H 0.553077 -0.007958 0.000000 0.000936 14 H -0.007958 0.553077 0.000936 0.000000 15 H 0.000000 0.000936 0.564573 0.005196 16 H 0.000936 0.000000 0.005196 0.564573 Mulliken charges: 1 1 C -0.337161 2 C -0.297774 3 C -0.297774 4 C -0.337161 5 C -0.079699 6 C -0.079699 7 H 0.140338 8 H 0.145440 9 H 0.145440 10 H 0.140338 11 H 0.120425 12 H 0.120426 13 H 0.152435 14 H 0.152435 15 H 0.155996 16 H 0.155996 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040827 2 C 0.000101 3 C 0.000101 4 C -0.040827 5 C 0.040726 6 C 0.040727 APT charges: 1 1 C -0.831813 2 C -0.890280 3 C -0.890281 4 C -0.831812 5 C -0.489111 6 C -0.489110 7 H 0.526076 8 H 0.465473 9 H 0.465473 10 H 0.526076 11 H 0.485110 12 H 0.485110 13 H 0.406439 14 H 0.406438 15 H 0.328106 16 H 0.328106 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.022369 2 C -0.018368 3 C -0.018369 4 C 0.022370 5 C -0.004001 6 C -0.004000 Electronic spatial extent (au): = 614.2260 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3975 Y= 0.0000 Z= 0.0062 Tot= 0.3976 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6103 YY= -35.6317 ZZ= -36.7100 XY= 0.0000 XZ= 2.5883 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9596 YY= 2.0190 ZZ= 0.9406 XY= 0.0000 XZ= 2.5883 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6260 YYY= 0.0000 ZZZ= 0.1649 XYY= 1.0836 XXY= 0.0000 XXZ= -1.8740 XZZ= 1.2043 YZZ= 0.0000 YYZ= -1.1778 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -428.1389 YYYY= -313.1308 ZZZZ= -102.4575 XXXY= 0.0000 XXXZ= 16.8010 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.7145 ZZZY= 0.0000 XXYY= -122.0579 XXZZ= -82.6750 YYZZ= -71.8828 XXYZ= 0.0000 YYXZ= 4.1354 ZZXY= 0.0000 N-N= 2.241446216019D+02 E-N=-9.904240199757D+02 KE= 2.321735183160D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185108 15.884881 2 O -10.185095 15.882220 3 O -10.180830 15.878612 4 O -10.180240 15.889338 5 O -10.175390 15.876145 6 O -10.174883 15.885903 7 O -0.800503 1.458974 8 O -0.739505 1.504271 9 O -0.710851 1.510337 10 O -0.617311 1.381371 11 O -0.576035 1.290831 12 O -0.514837 1.307125 13 O -0.485271 0.939658 14 O -0.458749 0.945690 15 O -0.421532 1.229114 16 O -0.401193 1.248209 17 O -0.399982 1.130492 18 O -0.361432 1.135907 19 O -0.350241 1.227324 20 O -0.337495 1.176314 21 O -0.335257 0.969568 22 O -0.221157 1.138116 23 O -0.218821 1.196361 24 V -0.008213 1.399528 25 V 0.019669 1.404834 26 V 0.096221 0.931805 27 V 0.110093 0.881746 28 V 0.125664 1.614770 29 V 0.144085 0.878985 30 V 0.147032 1.062470 31 V 0.152431 0.997542 32 V 0.172920 1.036849 33 V 0.203936 1.220294 34 V 0.205661 0.991600 35 V 0.240004 1.083374 36 V 0.250451 1.135584 37 V 0.293368 1.369616 38 V 0.324096 1.238668 39 V 0.365196 1.497752 40 V 0.431905 1.411094 41 V 0.466220 1.532740 42 V 0.505072 1.575621 43 V 0.523716 1.617600 44 V 0.555823 1.881386 45 V 0.577119 1.939497 46 V 0.583952 1.750425 47 V 0.615803 1.782572 48 V 0.627341 2.389181 49 V 0.643024 2.072489 50 V 0.657875 2.211837 51 V 0.673380 1.941942 52 V 0.675840 2.383741 53 V 0.730796 2.467960 54 V 0.745774 2.544679 55 V 0.821416 2.570230 56 V 0.854647 2.815172 57 V 0.864925 2.534476 58 V 0.865050 2.887181 59 V 0.867635 2.865416 60 V 0.885526 2.853132 61 V 0.894360 2.573377 62 V 0.939030 2.742711 63 V 0.954881 2.626437 64 V 0.961956 2.621382 65 V 0.990343 2.656204 66 V 1.007941 2.270401 67 V 1.060038 2.310828 68 V 1.071101 2.314218 69 V 1.113706 2.482505 70 V 1.161133 2.263922 71 V 1.232282 2.336454 72 V 1.289157 2.253140 73 V 1.388084 2.464389 74 V 1.397957 2.553874 75 V 1.495396 2.679179 76 V 1.529986 2.643994 77 V 1.609481 2.800486 78 V 1.612573 2.740554 79 V 1.740410 2.934568 80 V 1.766557 2.940532 81 V 1.829164 3.011320 82 V 1.923546 3.077683 83 V 1.933022 3.257990 84 V 1.962807 3.112889 85 V 1.977146 3.279503 86 V 1.994401 3.310090 87 V 2.037063 3.415948 88 V 2.054622 3.290258 89 V 2.090853 3.448273 90 V 2.132160 3.537962 91 V 2.195723 3.549933 92 V 2.198870 3.485880 93 V 2.252351 3.598105 94 V 2.278338 3.520436 95 V 2.278557 3.513182 96 V 2.432431 3.692486 97 V 2.529222 4.117200 98 V 2.577336 4.024906 99 V 2.604738 4.393321 100 V 2.610240 3.968967 101 V 2.671508 4.159268 102 V 2.700986 4.541999 103 V 2.870735 4.729015 104 V 3.050921 4.808995 105 V 4.120901 10.154684 106 V 4.229585 10.371984 107 V 4.279807 10.130297 108 V 4.288002 10.296656 109 V 4.432937 10.397796 110 V 4.537833 10.245317 Total kinetic energy from orbitals= 2.321735183160D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.780 0.000 137.541 12.177 0.000 74.043 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000399207 0.000421624 -0.000377226 2 6 -0.000537147 -0.000078328 0.000110146 3 6 -0.000536798 0.000078841 0.000110402 4 6 0.000398776 -0.000422658 -0.000377558 5 6 -0.000113172 -0.000033908 0.000184534 6 6 -0.000113197 0.000034400 0.000184453 7 1 0.000061197 -0.000603402 0.000045788 8 1 0.000298526 -0.000375546 0.000347074 9 1 0.000298368 0.000375300 0.000346678 10 1 0.000061290 0.000603996 0.000045778 11 1 -0.000206592 0.000222463 -0.000382200 12 1 -0.000206760 -0.000222616 -0.000382408 13 1 0.000057276 0.000322174 -0.000469448 14 1 0.000057269 -0.000322380 -0.000469669 15 1 0.000040898 0.000008782 0.000541824 16 1 0.000040859 -0.000008743 0.000541832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603996 RMS 0.000317313 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000729503 RMS 0.000204802 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03022 0.00160 0.00552 0.00691 0.01256 Eigenvalues --- 0.01444 0.01593 0.01675 0.01864 0.01898 Eigenvalues --- 0.02075 0.02225 0.02324 0.02594 0.02925 Eigenvalues --- 0.03774 0.04774 0.04883 0.05558 0.06283 Eigenvalues --- 0.06670 0.07556 0.08504 0.09932 0.11167 Eigenvalues --- 0.12434 0.12680 0.15925 0.30602 0.31957 Eigenvalues --- 0.34147 0.35410 0.35559 0.36152 0.36258 Eigenvalues --- 0.36290 0.36639 0.36820 0.37116 0.45349 Eigenvalues --- 0.45516 0.50178 Eigenvectors required to have negative eigenvalues: R9 R1 D42 D11 D43 1 0.56139 0.51410 0.22822 -0.19348 0.19281 A34 D12 D21 D24 R8 1 0.16589 -0.16227 0.15729 -0.15244 0.14688 RFO step: Lambda0=7.083490037D-06 Lambda=-1.36164506D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00166782 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.28515 -0.00023 0.00000 0.00847 0.00847 4.29362 R2 2.61399 0.00043 0.00000 -0.00036 -0.00036 2.61363 R3 2.05302 0.00060 0.00000 0.00167 0.00167 2.05469 R4 2.04705 0.00040 0.00000 0.00139 0.00138 2.04843 R5 2.61960 0.00073 0.00000 -0.00031 -0.00031 2.61929 R6 2.05120 0.00057 0.00000 0.00157 0.00157 2.05277 R7 2.04728 0.00056 0.00000 0.00153 0.00153 2.04881 R8 4.57282 0.00008 0.00000 0.00873 0.00873 4.58155 R9 4.28515 -0.00025 0.00000 0.00848 0.00848 4.29363 R10 2.05120 0.00058 0.00000 0.00157 0.00157 2.05277 R11 2.04728 0.00056 0.00000 0.00153 0.00153 2.04881 R12 4.57282 0.00011 0.00000 0.00874 0.00874 4.58156 R13 2.61399 0.00043 0.00000 -0.00036 -0.00036 2.61363 R14 2.05301 0.00060 0.00000 0.00168 0.00168 2.05469 R15 2.04705 0.00040 0.00000 0.00139 0.00139 2.04843 R16 2.65727 0.00041 0.00000 0.00199 0.00199 2.65925 R17 2.05669 0.00049 0.00000 0.00136 0.00136 2.05805 R18 2.05669 0.00049 0.00000 0.00136 0.00136 2.05805 R19 4.49194 0.00002 0.00000 0.00486 0.00486 4.49679 A1 1.78581 -0.00008 0.00000 -0.00108 -0.00108 1.78473 A2 1.82382 0.00003 0.00000 -0.00035 -0.00035 1.82348 A3 2.09434 0.00003 0.00000 0.00068 0.00068 2.09501 A4 2.10473 0.00007 0.00000 0.00103 0.00103 2.10576 A5 1.99957 -0.00012 0.00000 -0.00123 -0.00123 1.99834 A6 1.90456 0.00005 0.00000 -0.00012 -0.00012 1.90444 A7 1.58642 -0.00001 0.00000 -0.00195 -0.00195 1.58447 A8 1.59475 -0.00004 0.00000 -0.00077 -0.00077 1.59398 A9 2.09259 0.00003 0.00000 0.00134 0.00134 2.09393 A10 2.09476 0.00002 0.00000 0.00058 0.00058 2.09534 A11 1.72550 0.00005 0.00000 0.00057 0.00057 1.72607 A12 2.01075 -0.00006 0.00000 -0.00079 -0.00080 2.00996 A13 2.04334 0.00004 0.00000 -0.00149 -0.00149 2.04184 A14 1.90457 0.00004 0.00000 -0.00013 -0.00012 1.90444 A15 2.09259 0.00004 0.00000 0.00134 0.00134 2.09393 A16 2.09476 0.00002 0.00000 0.00058 0.00058 2.09534 A17 1.72550 0.00002 0.00000 0.00057 0.00057 1.72607 A18 1.58641 0.00001 0.00000 -0.00195 -0.00194 1.58447 A19 1.59475 -0.00003 0.00000 -0.00077 -0.00077 1.59398 A20 2.01075 -0.00007 0.00000 -0.00079 -0.00079 2.00996 A21 1.30429 -0.00005 0.00000 -0.00163 -0.00162 1.30266 A22 2.04334 0.00005 0.00000 -0.00149 -0.00149 2.04184 A23 1.78581 -0.00006 0.00000 -0.00108 -0.00108 1.78473 A24 1.82382 0.00001 0.00000 -0.00035 -0.00035 1.82348 A25 2.09434 0.00004 0.00000 0.00068 0.00068 2.09501 A26 2.10473 0.00004 0.00000 0.00103 0.00103 2.10576 A27 1.99957 -0.00011 0.00000 -0.00123 -0.00123 1.99834 A28 2.12921 0.00002 0.00000 0.00059 0.00059 2.12981 A29 2.07138 -0.00001 0.00000 -0.00027 -0.00027 2.07111 A30 2.05877 -0.00001 0.00000 -0.00073 -0.00073 2.05805 A31 2.12921 0.00002 0.00000 0.00059 0.00059 2.12981 A32 2.07138 -0.00002 0.00000 -0.00027 -0.00027 2.07111 A33 2.05877 -0.00002 0.00000 -0.00073 -0.00073 2.05805 A34 1.48787 -0.00007 0.00000 -0.00006 -0.00006 1.48781 D1 0.86356 -0.00001 0.00000 0.00005 0.00005 0.86361 D2 2.99653 0.00004 0.00000 0.00066 0.00066 2.99719 D3 -1.27530 -0.00003 0.00000 -0.00022 -0.00022 -1.27552 D4 3.05928 0.00001 0.00000 0.00014 0.00014 3.05942 D5 -1.09094 0.00006 0.00000 0.00075 0.00075 -1.09019 D6 0.92042 -0.00001 0.00000 -0.00013 -0.00013 0.92029 D7 -1.01004 0.00002 0.00000 -0.00073 -0.00073 -1.01077 D8 1.89397 -0.00003 0.00000 -0.00282 -0.00282 1.89114 D9 -3.01642 0.00002 0.00000 0.00017 0.00017 -3.01625 D10 -0.11241 -0.00004 0.00000 -0.00193 -0.00193 -0.11434 D11 0.57856 0.00008 0.00000 -0.00073 -0.00073 0.57783 D12 -2.80062 0.00003 0.00000 -0.00283 -0.00283 -2.80344 D13 -2.13217 -0.00005 0.00000 0.00128 0.00128 -2.13089 D14 1.43967 -0.00002 0.00000 0.00000 0.00000 1.43967 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.79100 0.00006 0.00000 -0.00187 -0.00187 1.78913 D17 -1.80250 0.00000 0.00000 0.00076 0.00076 -1.80174 D18 0.43976 0.00010 0.00000 -0.00035 -0.00035 0.43941 D19 -1.79100 -0.00005 0.00000 0.00187 0.00187 -1.78913 D20 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 D21 2.68969 -0.00004 0.00000 0.00263 0.00263 2.69232 D22 -1.35123 0.00005 0.00000 0.00152 0.00152 -1.34971 D23 1.80250 0.00000 0.00000 -0.00076 -0.00076 1.80174 D24 -2.68969 0.00006 0.00000 -0.00263 -0.00263 -2.69232 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.24226 0.00010 0.00000 -0.00111 -0.00111 2.24115 D27 -0.43976 -0.00011 0.00000 0.00035 0.00035 -0.43941 D28 1.35123 -0.00005 0.00000 -0.00152 -0.00152 1.34972 D29 -2.24227 -0.00011 0.00000 0.00111 0.00111 -2.24115 D30 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 D31 -2.19526 -0.00002 0.00000 0.00016 0.00016 -2.19510 D32 -0.86356 0.00001 0.00000 -0.00005 -0.00005 -0.86361 D33 -3.05928 -0.00001 0.00000 -0.00014 -0.00014 -3.05942 D34 -2.99653 -0.00005 0.00000 -0.00066 -0.00066 -2.99719 D35 1.09094 -0.00007 0.00000 -0.00075 -0.00075 1.09019 D36 1.27530 0.00002 0.00000 0.00022 0.00022 1.27552 D37 -0.92042 0.00000 0.00000 0.00013 0.00013 -0.92029 D38 1.01004 -0.00001 0.00000 0.00073 0.00073 1.01077 D39 -1.89397 0.00005 0.00000 0.00282 0.00282 -1.89114 D40 3.01642 -0.00002 0.00000 -0.00017 -0.00017 3.01625 D41 0.11241 0.00004 0.00000 0.00193 0.00193 0.11434 D42 -0.57856 -0.00010 0.00000 0.00073 0.00073 -0.57784 D43 2.80062 -0.00005 0.00000 0.00283 0.00283 2.80344 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -2.90565 0.00005 0.00000 0.00202 0.00202 -2.90362 D46 2.90565 -0.00005 0.00000 -0.00203 -0.00203 2.90362 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000730 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.003878 0.001800 NO RMS Displacement 0.001668 0.001200 NO Predicted change in Energy=-3.265649D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089634 0.603274 0.001065 2 6 0 -1.066932 1.347357 -0.718241 3 6 0 -1.066931 2.733425 -0.718242 4 6 0 -3.089633 3.477509 0.001066 5 6 0 -3.966236 2.744000 -0.777668 6 6 0 -3.966237 1.336784 -0.777668 7 1 0 -3.036831 -0.477102 -0.109429 8 1 0 -0.567086 0.804657 0.079027 9 1 0 -0.567084 3.276125 0.079025 10 1 0 -3.036829 4.557886 -0.109428 11 1 0 -4.514744 3.253902 -1.568375 12 1 0 -4.514746 0.826883 -1.568375 13 1 0 -1.170625 3.276403 -1.650912 14 1 0 -1.170626 0.804378 -1.650911 15 1 0 -2.767950 0.972425 0.968157 16 1 0 -2.767950 3.108358 0.968158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.272088 0.000000 3 C 3.024280 1.386067 0.000000 4 C 2.874235 3.024280 2.272089 0.000000 5 C 2.440812 3.218712 2.899933 1.383074 0.000000 6 C 1.383074 2.899933 3.218712 2.440812 1.407216 7 H 1.087295 2.753145 3.815579 3.956507 3.418455 8 H 2.531775 1.086280 2.146072 3.676065 4.006145 9 H 3.676067 2.146072 1.086280 2.531776 3.545605 10 H 3.956507 3.815579 2.753146 1.087295 2.144882 11 H 3.394100 4.030515 3.589017 2.131687 1.089073 12 H 2.131687 3.589017 4.030516 3.394100 2.145093 13 H 3.682016 2.145191 1.084182 2.540092 2.976818 14 H 2.540091 1.084182 2.145191 3.682016 3.512851 15 H 1.083983 2.424453 2.972965 2.704476 2.760846 16 H 2.704477 2.972966 2.424456 1.083983 2.148616 6 7 8 9 10 6 C 0.000000 7 H 2.144882 0.000000 8 H 3.545604 2.788918 0.000000 9 H 4.006146 4.496874 2.471467 0.000000 10 H 3.418455 5.034988 4.496873 2.788919 0.000000 11 H 2.145092 4.270029 4.929173 4.277668 2.452169 12 H 1.089073 2.452169 4.277669 4.929174 4.270029 13 H 3.512851 4.466284 3.076763 1.832196 2.738812 14 H 2.976819 2.738810 1.832196 3.076763 4.466285 15 H 2.148616 1.826093 2.379601 3.307778 3.753533 16 H 2.760847 3.753534 3.307778 2.379604 1.826093 11 12 13 14 15 11 H 0.000000 12 H 2.427019 0.000000 13 H 3.345213 4.146095 0.000000 14 H 4.146096 3.345215 2.472024 0.000000 15 H 3.832809 3.083257 3.836571 3.072327 0.000000 16 H 3.083257 3.832809 3.072330 3.836573 2.135933 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446949 -1.437117 0.489734 2 6 0 1.576537 -0.693034 -0.227365 3 6 0 1.576537 0.693034 -0.227366 4 6 0 -0.446948 1.437117 0.489735 5 6 0 -1.322701 0.703608 -0.289954 6 6 0 -1.322702 -0.703608 -0.289954 7 1 0 -0.394025 -2.517494 0.379298 8 1 0 2.075513 -1.235733 0.570447 9 1 0 2.075514 1.235734 0.570445 10 1 0 -0.394025 2.517494 0.379299 11 1 0 -1.870347 1.213510 -1.081260 12 1 0 -1.870348 -1.213509 -1.081260 13 1 0 1.473860 1.236011 -1.160149 14 1 0 1.473860 -1.236013 -1.160147 15 1 0 -0.126320 -1.067966 1.457176 16 1 0 -0.126321 1.067967 1.457177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3404751 3.4582685 2.2556229 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9846946576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15 - ex1TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000410 0.000000 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543885630 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002957 0.000000976 -0.000000429 2 6 -0.000002470 -0.000001840 -0.000000009 3 6 -0.000002581 0.000001742 -0.000000058 4 6 0.000002907 -0.000000923 -0.000000433 5 6 -0.000000206 0.000000084 -0.000000124 6 6 -0.000000218 -0.000000085 -0.000000151 7 1 0.000000069 -0.000001607 0.000000032 8 1 0.000000917 -0.000000772 0.000000633 9 1 0.000000914 0.000000847 0.000000756 10 1 0.000000085 0.000001613 0.000000016 11 1 -0.000000842 0.000000525 -0.000000399 12 1 -0.000000845 -0.000000516 -0.000000406 13 1 0.000000518 0.000000530 -0.000001689 14 1 0.000000518 -0.000000525 -0.000001696 15 1 -0.000000896 -0.000000030 0.000002026 16 1 -0.000000828 -0.000000020 0.000001931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002957 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002846 RMS 0.000000669 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.03004 0.00160 0.00552 0.00690 0.01256 Eigenvalues --- 0.01444 0.01593 0.01672 0.01865 0.01898 Eigenvalues --- 0.02074 0.02224 0.02324 0.02594 0.02925 Eigenvalues --- 0.03774 0.04774 0.04883 0.05557 0.06283 Eigenvalues --- 0.06670 0.07556 0.08504 0.09932 0.11167 Eigenvalues --- 0.12434 0.12680 0.15925 0.30602 0.31956 Eigenvalues --- 0.34146 0.35409 0.35559 0.36151 0.36258 Eigenvalues --- 0.36289 0.36639 0.36820 0.37114 0.45349 Eigenvalues --- 0.45516 0.50174 Eigenvectors required to have negative eigenvalues: R9 R1 D42 D11 D43 1 0.56141 0.51402 0.22847 -0.19374 0.19264 A34 D12 D21 D24 R8 1 0.16593 -0.16216 0.15740 -0.15248 0.14651 RFO step: Lambda0=2.584684532D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001059 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29362 0.00000 0.00000 0.00005 0.00005 4.29368 R2 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R3 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R4 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R5 2.61929 0.00000 0.00000 0.00000 0.00000 2.61928 R6 2.05277 0.00000 0.00000 0.00000 0.00000 2.05278 R7 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R8 4.58155 0.00000 0.00000 0.00007 0.00007 4.58162 R9 4.29363 0.00000 0.00000 0.00005 0.00005 4.29368 R10 2.05277 0.00000 0.00000 0.00000 0.00000 2.05278 R11 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R12 4.58156 0.00000 0.00000 0.00007 0.00007 4.58162 R13 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R14 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R15 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R16 2.65925 0.00000 0.00000 0.00001 0.00001 2.65926 R17 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R18 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R19 4.49679 0.00000 0.00000 0.00005 0.00005 4.49684 A1 1.78473 0.00000 0.00000 -0.00001 -0.00001 1.78472 A2 1.82348 0.00000 0.00000 0.00000 0.00000 1.82348 A3 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A4 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A5 1.99834 0.00000 0.00000 0.00000 0.00000 1.99834 A6 1.90444 0.00000 0.00000 0.00000 0.00000 1.90444 A7 1.58447 0.00000 0.00000 -0.00001 -0.00001 1.58446 A8 1.59398 0.00000 0.00000 0.00000 0.00000 1.59399 A9 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A10 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A11 1.72607 0.00000 0.00000 0.00000 0.00000 1.72607 A12 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 A13 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A14 1.90444 0.00000 0.00000 0.00000 0.00000 1.90444 A15 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A16 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A17 1.72607 0.00000 0.00000 0.00000 0.00000 1.72607 A18 1.58447 0.00000 0.00000 -0.00001 -0.00001 1.58446 A19 1.59398 0.00000 0.00000 0.00000 0.00000 1.59399 A20 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 A21 1.30266 0.00000 0.00000 -0.00001 -0.00001 1.30265 A22 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A23 1.78473 0.00000 0.00000 -0.00001 -0.00001 1.78472 A24 1.82348 0.00000 0.00000 0.00000 0.00000 1.82348 A25 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A26 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A27 1.99834 0.00000 0.00000 0.00000 0.00000 1.99834 A28 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A29 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 A30 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 A31 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A32 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 A33 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 A34 1.48781 0.00000 0.00000 -0.00001 -0.00001 1.48780 D1 0.86361 0.00000 0.00000 0.00001 0.00001 0.86361 D2 2.99719 0.00000 0.00000 0.00000 0.00000 2.99719 D3 -1.27552 0.00000 0.00000 0.00000 0.00000 -1.27552 D4 3.05942 0.00000 0.00000 0.00000 0.00000 3.05942 D5 -1.09019 0.00000 0.00000 0.00000 0.00000 -1.09019 D6 0.92029 0.00000 0.00000 0.00000 0.00000 0.92029 D7 -1.01077 0.00000 0.00000 -0.00001 -0.00001 -1.01078 D8 1.89114 0.00000 0.00000 -0.00001 -0.00001 1.89114 D9 -3.01625 0.00000 0.00000 0.00000 0.00000 -3.01625 D10 -0.11434 0.00000 0.00000 0.00000 0.00000 -0.11434 D11 0.57783 0.00000 0.00000 0.00000 0.00000 0.57783 D12 -2.80344 0.00000 0.00000 0.00000 0.00000 -2.80344 D13 -2.13089 0.00000 0.00000 0.00001 0.00001 -2.13088 D14 1.43967 0.00000 0.00000 0.00001 0.00001 1.43968 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.78913 0.00000 0.00000 -0.00002 -0.00002 1.78911 D17 -1.80174 0.00000 0.00000 0.00000 0.00000 -1.80174 D18 0.43941 0.00000 0.00000 -0.00001 -0.00001 0.43941 D19 -1.78913 0.00000 0.00000 0.00001 0.00001 -1.78911 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.69232 0.00000 0.00000 0.00001 0.00001 2.69233 D22 -1.34971 0.00000 0.00000 0.00001 0.00001 -1.34970 D23 1.80174 0.00000 0.00000 0.00000 0.00000 1.80174 D24 -2.69232 0.00000 0.00000 -0.00002 -0.00002 -2.69233 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.24115 0.00000 0.00000 -0.00001 -0.00001 2.24115 D27 -0.43941 0.00000 0.00000 0.00001 0.00001 -0.43941 D28 1.34972 0.00000 0.00000 -0.00001 -0.00001 1.34970 D29 -2.24115 0.00000 0.00000 0.00000 0.00000 -2.24115 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.19510 0.00000 0.00000 0.00000 0.00000 -2.19509 D32 -0.86361 0.00000 0.00000 0.00000 0.00000 -0.86361 D33 -3.05942 0.00000 0.00000 0.00000 0.00000 -3.05942 D34 -2.99719 0.00000 0.00000 0.00000 0.00000 -2.99719 D35 1.09019 0.00000 0.00000 0.00000 0.00000 1.09019 D36 1.27552 0.00000 0.00000 0.00000 0.00000 1.27552 D37 -0.92029 0.00000 0.00000 0.00000 0.00000 -0.92029 D38 1.01077 0.00000 0.00000 0.00001 0.00001 1.01078 D39 -1.89114 0.00000 0.00000 0.00001 0.00001 -1.89114 D40 3.01625 0.00000 0.00000 0.00000 0.00000 3.01625 D41 0.11434 0.00000 0.00000 0.00000 0.00000 0.11434 D42 -0.57784 0.00000 0.00000 0.00001 0.00001 -0.57783 D43 2.80344 0.00000 0.00000 0.00000 0.00000 2.80344 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -2.90362 0.00000 0.00000 0.00000 0.00000 -2.90362 D46 2.90362 0.00000 0.00000 0.00000 0.00000 2.90362 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-1.000061D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2721 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3831 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0873 -DE/DX = 0.0 ! ! R4 R(1,15) 1.084 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3861 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0863 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0842 -DE/DX = 0.0 ! ! R8 R(2,15) 2.4245 -DE/DX = 0.0 ! ! R9 R(3,4) 2.2721 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0863 -DE/DX = 0.0 ! ! R11 R(3,13) 1.0842 -DE/DX = 0.0 ! ! R12 R(3,16) 2.4245 -DE/DX = 0.0 ! ! R13 R(4,5) 1.3831 -DE/DX = 0.0 ! ! R14 R(4,10) 1.0873 -DE/DX = 0.0 ! ! R15 R(4,16) 1.084 -DE/DX = 0.0 ! ! R16 R(5,6) 1.4072 -DE/DX = 0.0 ! ! R17 R(5,11) 1.0891 -DE/DX = 0.0 ! ! R18 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R19 R(8,15) 2.3796 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.2576 -DE/DX = 0.0 ! ! A2 A(2,1,7) 104.4775 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0354 -DE/DX = 0.0 ! ! A4 A(6,1,15) 120.6511 -DE/DX = 0.0 ! ! A5 A(7,1,15) 114.4964 -DE/DX = 0.0 ! ! A6 A(1,2,3) 109.1165 -DE/DX = 0.0 ! ! A7 A(1,2,8) 90.7834 -DE/DX = 0.0 ! ! A8 A(1,2,14) 91.3285 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.9732 -DE/DX = 0.0 ! ! A10 A(3,2,14) 120.0542 -DE/DX = 0.0 ! ! A11 A(3,2,15) 98.8963 -DE/DX = 0.0 ! ! A12 A(8,2,14) 115.162 -DE/DX = 0.0 ! ! A13 A(14,2,15) 116.989 -DE/DX = 0.0 ! ! A14 A(2,3,4) 109.1164 -DE/DX = 0.0 ! ! A15 A(2,3,9) 119.9732 -DE/DX = 0.0 ! ! A16 A(2,3,13) 120.0541 -DE/DX = 0.0 ! ! A17 A(2,3,16) 98.8963 -DE/DX = 0.0 ! ! A18 A(4,3,9) 90.7835 -DE/DX = 0.0 ! ! A19 A(4,3,13) 91.3285 -DE/DX = 0.0 ! ! A20 A(9,3,13) 115.162 -DE/DX = 0.0 ! ! A21 A(9,3,16) 74.6371 -DE/DX = 0.0 ! ! A22 A(13,3,16) 116.989 -DE/DX = 0.0 ! ! A23 A(3,4,5) 102.2575 -DE/DX = 0.0 ! ! A24 A(3,4,10) 104.4775 -DE/DX = 0.0 ! ! A25 A(5,4,10) 120.0354 -DE/DX = 0.0 ! ! A26 A(5,4,16) 120.6511 -DE/DX = 0.0 ! ! A27 A(10,4,16) 114.4964 -DE/DX = 0.0 ! ! A28 A(4,5,6) 122.0289 -DE/DX = 0.0 ! ! A29 A(4,5,11) 118.6658 -DE/DX = 0.0 ! ! A30 A(6,5,11) 117.9174 -DE/DX = 0.0 ! ! A31 A(1,6,5) 122.0289 -DE/DX = 0.0 ! ! A32 A(1,6,12) 118.6658 -DE/DX = 0.0 ! ! A33 A(5,6,12) 117.9174 -DE/DX = 0.0 ! ! A34 A(1,15,8) 85.2451 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 49.4812 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 171.7263 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -73.0819 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 175.2917 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -62.4633 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 52.7285 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -57.9126 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 108.3546 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -172.8184 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -6.5513 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 33.1074 -DE/DX = 0.0 ! ! D12 D(15,1,6,12) -160.6254 -DE/DX = 0.0 ! ! D13 D(6,1,15,8) -122.0912 -DE/DX = 0.0 ! ! D14 D(7,1,15,8) 82.4871 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 102.5095 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -103.2321 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) 25.1765 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -102.5094 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) 0.0001 -DE/DX = 0.0 ! ! D21 D(8,2,3,13) 154.2585 -DE/DX = 0.0 ! ! D22 D(8,2,3,16) -77.3329 -DE/DX = 0.0 ! ! D23 D(14,2,3,4) 103.2322 -DE/DX = 0.0 ! ! D24 D(14,2,3,9) -154.2584 -DE/DX = 0.0 ! ! D25 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D26 D(14,2,3,16) 128.4087 -DE/DX = 0.0 ! ! D27 D(15,2,3,4) -25.1764 -DE/DX = 0.0 ! ! D28 D(15,2,3,9) 77.333 -DE/DX = 0.0 ! ! D29 D(15,2,3,13) -128.4086 -DE/DX = 0.0 ! ! D30 D(15,2,3,16) 0.0 -DE/DX = 0.0 ! ! D31 D(8,2,15,1) -125.7698 -DE/DX = 0.0 ! ! D32 D(2,3,4,5) -49.4813 -DE/DX = 0.0 ! ! D33 D(2,3,4,10) -175.2917 -DE/DX = 0.0 ! ! D34 D(9,3,4,5) -171.7264 -DE/DX = 0.0 ! ! D35 D(9,3,4,10) 62.4632 -DE/DX = 0.0 ! ! D36 D(13,3,4,5) 73.0818 -DE/DX = 0.0 ! ! D37 D(13,3,4,10) -52.7286 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 57.9126 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -108.3545 -DE/DX = 0.0 ! ! D40 D(10,4,5,6) 172.8184 -DE/DX = 0.0 ! ! D41 D(10,4,5,11) 6.5513 -DE/DX = 0.0 ! ! D42 D(16,4,5,6) -33.1075 -DE/DX = 0.0 ! ! D43 D(16,4,5,11) 160.6254 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -166.3652 -DE/DX = 0.0 ! ! D46 D(11,5,6,1) 166.3652 -DE/DX = 0.0 ! ! D47 D(11,5,6,12) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.089634 0.603274 0.001065 2 6 0 -1.066932 1.347357 -0.718241 3 6 0 -1.066931 2.733425 -0.718242 4 6 0 -3.089633 3.477509 0.001066 5 6 0 -3.966236 2.744000 -0.777668 6 6 0 -3.966237 1.336784 -0.777668 7 1 0 -3.036831 -0.477102 -0.109429 8 1 0 -0.567086 0.804657 0.079027 9 1 0 -0.567084 3.276125 0.079025 10 1 0 -3.036829 4.557886 -0.109428 11 1 0 -4.514744 3.253902 -1.568375 12 1 0 -4.514746 0.826883 -1.568375 13 1 0 -1.170625 3.276403 -1.650912 14 1 0 -1.170626 0.804378 -1.650911 15 1 0 -2.767950 0.972425 0.968157 16 1 0 -2.767950 3.108358 0.968158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.272088 0.000000 3 C 3.024280 1.386067 0.000000 4 C 2.874235 3.024280 2.272089 0.000000 5 C 2.440812 3.218712 2.899933 1.383074 0.000000 6 C 1.383074 2.899933 3.218712 2.440812 1.407216 7 H 1.087295 2.753145 3.815579 3.956507 3.418455 8 H 2.531775 1.086280 2.146072 3.676065 4.006145 9 H 3.676067 2.146072 1.086280 2.531776 3.545605 10 H 3.956507 3.815579 2.753146 1.087295 2.144882 11 H 3.394100 4.030515 3.589017 2.131687 1.089073 12 H 2.131687 3.589017 4.030516 3.394100 2.145093 13 H 3.682016 2.145191 1.084182 2.540092 2.976818 14 H 2.540091 1.084182 2.145191 3.682016 3.512851 15 H 1.083983 2.424453 2.972965 2.704476 2.760846 16 H 2.704477 2.972966 2.424456 1.083983 2.148616 6 7 8 9 10 6 C 0.000000 7 H 2.144882 0.000000 8 H 3.545604 2.788918 0.000000 9 H 4.006146 4.496874 2.471467 0.000000 10 H 3.418455 5.034988 4.496873 2.788919 0.000000 11 H 2.145092 4.270029 4.929173 4.277668 2.452169 12 H 1.089073 2.452169 4.277669 4.929174 4.270029 13 H 3.512851 4.466284 3.076763 1.832196 2.738812 14 H 2.976819 2.738810 1.832196 3.076763 4.466285 15 H 2.148616 1.826093 2.379601 3.307778 3.753533 16 H 2.760847 3.753534 3.307778 2.379604 1.826093 11 12 13 14 15 11 H 0.000000 12 H 2.427019 0.000000 13 H 3.345213 4.146095 0.000000 14 H 4.146096 3.345215 2.472024 0.000000 15 H 3.832809 3.083257 3.836571 3.072327 0.000000 16 H 3.083257 3.832809 3.072330 3.836573 2.135933 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446949 -1.437117 0.489734 2 6 0 1.576537 -0.693034 -0.227365 3 6 0 1.576537 0.693034 -0.227366 4 6 0 -0.446948 1.437117 0.489735 5 6 0 -1.322701 0.703608 -0.289954 6 6 0 -1.322702 -0.703608 -0.289954 7 1 0 -0.394025 -2.517494 0.379298 8 1 0 2.075513 -1.235733 0.570447 9 1 0 2.075514 1.235734 0.570445 10 1 0 -0.394025 2.517494 0.379299 11 1 0 -1.870347 1.213510 -1.081260 12 1 0 -1.870348 -1.213509 -1.081260 13 1 0 1.473860 1.236011 -1.160149 14 1 0 1.473860 -1.236013 -1.160147 15 1 0 -0.126320 -1.067966 1.457176 16 1 0 -0.126321 1.067967 1.457177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3404751 3.4582685 2.2556229 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18529 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73932 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48500 -0.45842 -0.42155 Alpha occ. eigenvalues -- -0.40124 -0.39990 -0.36126 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22110 -0.21893 Alpha virt. eigenvalues -- -0.00859 0.01958 0.09611 0.10981 0.12511 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20552 0.23972 0.25003 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36491 0.43183 0.46605 0.50500 0.52391 Alpha virt. eigenvalues -- 0.55562 0.57713 0.58425 0.61580 0.62704 Alpha virt. eigenvalues -- 0.64308 0.65791 0.67246 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74529 0.82102 0.85456 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89386 0.93856 0.95410 Alpha virt. eigenvalues -- 0.96127 0.98969 1.00755 1.05968 1.07045 Alpha virt. eigenvalues -- 1.11178 1.16085 1.23216 1.28856 1.38671 Alpha virt. eigenvalues -- 1.39794 1.49551 1.52973 1.60926 1.61228 Alpha virt. eigenvalues -- 1.73962 1.76502 1.82971 1.92180 1.93230 Alpha virt. eigenvalues -- 1.96102 1.97578 1.99285 2.03562 2.05345 Alpha virt. eigenvalues -- 2.09032 2.13054 2.19525 2.19776 2.25199 Alpha virt. eigenvalues -- 2.27785 2.27832 2.43192 2.52854 2.57659 Alpha virt. eigenvalues -- 2.60461 2.60924 2.67122 2.70070 2.87022 Alpha virt. eigenvalues -- 3.04999 4.12013 4.22897 4.27926 4.28741 Alpha virt. eigenvalues -- 4.43253 4.53695 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18530 -10.18529 -10.18098 -10.18039 -10.17570 1 1 C 1S -0.70174 0.70186 -0.00015 0.00018 -0.02229 2 2S -0.03553 0.03497 -0.00042 0.00065 -0.00140 3 2PX -0.00024 0.00010 -0.00003 0.00000 0.00021 4 2PY -0.00024 0.00000 -0.00007 0.00006 -0.00012 5 2PZ 0.00001 -0.00006 0.00002 0.00002 0.00014 6 3S 0.01448 -0.01070 0.00173 -0.00309 0.00303 7 3PX 0.00018 -0.00004 0.00078 -0.00083 -0.00093 8 3PY 0.00250 -0.00038 0.00063 -0.00113 0.00076 9 3PZ -0.00058 0.00053 -0.00021 0.00040 -0.00067 10 4XX 0.00638 -0.00661 0.00001 -0.00001 0.00005 11 4YY 0.00619 -0.00641 -0.00014 0.00018 0.00015 12 4ZZ 0.00627 -0.00647 -0.00012 0.00016 0.00010 13 4XY 0.00013 -0.00012 0.00008 -0.00012 0.00003 14 4XZ -0.00011 0.00018 -0.00004 0.00005 -0.00008 15 4YZ -0.00004 0.00000 -0.00005 0.00007 0.00004 16 2 C 1S 0.00008 0.00000 0.70197 -0.70228 0.00068 17 2S 0.00072 -0.00042 0.03471 -0.03552 -0.00005 18 2PX -0.00005 0.00002 -0.00018 0.00020 0.00016 19 2PY -0.00008 0.00001 -0.00027 -0.00025 -0.00004 20 2PZ -0.00001 0.00000 0.00009 -0.00010 0.00006 21 3S -0.00386 0.00175 -0.00792 0.01598 0.00013 22 3PX 0.00170 -0.00061 0.00044 -0.00101 -0.00037 23 3PY 0.00007 -0.00054 0.00108 0.00230 0.00014 24 3PZ -0.00045 0.00021 -0.00016 0.00044 -0.00030 25 4XX -0.00001 0.00002 -0.00670 0.00648 -0.00008 26 4YY 0.00023 -0.00012 -0.00656 0.00588 -0.00007 27 4ZZ 0.00017 -0.00014 -0.00650 0.00625 -0.00012 28 4XY -0.00001 0.00009 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-0.00003 0.00000 0.00021 49 2PY -0.00024 0.00000 0.00007 0.00006 0.00012 50 2PZ -0.00001 -0.00006 0.00002 -0.00002 0.00014 51 3S -0.01448 -0.01070 0.00173 0.00309 0.00303 52 3PX -0.00018 -0.00004 0.00078 0.00083 -0.00093 53 3PY 0.00250 0.00037 -0.00063 -0.00113 -0.00076 54 3PZ 0.00058 0.00053 -0.00021 -0.00040 -0.00067 55 4XX -0.00638 -0.00661 0.00001 0.00001 0.00005 56 4YY -0.00619 -0.00641 -0.00014 -0.00018 0.00015 57 4ZZ -0.00628 -0.00646 -0.00012 -0.00016 0.00010 58 4XY 0.00013 0.00012 -0.00008 -0.00012 -0.00003 59 4XZ 0.00011 0.00018 -0.00004 -0.00005 -0.00008 60 4YZ -0.00004 0.00000 0.00005 0.00007 -0.00004 61 5 C 1S 0.02107 0.02203 -0.00074 -0.00027 0.70154 62 2S 0.00076 0.00071 -0.00011 -0.00006 0.03471 63 2PX -0.00009 -0.00015 -0.00010 -0.00006 0.00018 64 2PY -0.00017 -0.00011 0.00000 -0.00001 0.00020 65 2PZ -0.00015 -0.00019 0.00003 -0.00001 -0.00003 66 3S 0.00523 0.00291 0.00008 -0.00085 -0.00757 67 3PX 0.00220 0.00097 -0.00010 -0.00054 -0.00072 68 3PY 0.00066 0.00067 0.00009 0.00013 -0.00085 69 3PZ 0.00202 0.00085 -0.00019 -0.00043 -0.00032 70 4XX -0.00031 -0.00034 -0.00007 -0.00004 -0.00675 71 4YY -0.00042 -0.00032 -0.00005 -0.00006 -0.00677 72 4ZZ -0.00033 -0.00037 -0.00009 -0.00004 -0.00670 73 4XY -0.00007 -0.00009 0.00001 -0.00001 0.00004 74 4XZ -0.00008 -0.00004 -0.00002 0.00000 0.00011 75 4YZ -0.00009 -0.00008 0.00005 0.00005 0.00001 76 6 C 1S -0.02106 0.02203 -0.00074 0.00027 0.70153 77 2S -0.00076 0.00071 -0.00011 0.00006 0.03471 78 2PX 0.00009 -0.00015 -0.00010 0.00006 0.00018 79 2PY -0.00017 0.00011 0.00000 -0.00001 -0.00020 80 2PZ 0.00015 -0.00019 0.00003 0.00001 -0.00003 81 3S -0.00523 0.00292 0.00008 0.00085 -0.00757 82 3PX -0.00220 0.00097 -0.00010 0.00054 -0.00072 83 3PY 0.00066 -0.00067 -0.00009 0.00013 0.00085 84 3PZ -0.00202 0.00085 -0.00019 0.00043 -0.00032 85 4XX 0.00031 -0.00034 -0.00007 0.00004 -0.00675 86 4YY 0.00042 -0.00032 -0.00005 0.00006 -0.00677 87 4ZZ 0.00033 -0.00037 -0.00009 0.00004 -0.00670 88 4XY -0.00007 0.00009 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-0.00007 -0.00052 -0.00845 0.00000 106 2S -0.00012 -0.00058 -0.00814 -0.02525 0.00038 107 15 H 1S -0.00053 -0.00859 -0.00001 -0.00051 0.00000 108 2S -0.00827 -0.02577 -0.00054 -0.00171 0.00002 109 16 H 1S 0.00000 0.00001 0.00000 0.00003 -0.00001 110 2S -0.00001 -0.00009 0.00002 0.00038 -0.00054 96 97 98 99 100 96 2S 0.14098 97 10 H 1S 0.00000 0.21453 98 2S 0.00037 0.10829 0.14220 99 11 H 1S 0.00000 -0.00002 -0.00110 0.21730 100 2S -0.00004 -0.00099 -0.00521 0.11673 0.16667 101 12 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00111 102 2S 0.00001 0.00000 -0.00015 -0.00111 -0.00577 103 13 H 1S -0.00845 0.00000 -0.00007 0.00000 0.00001 104 2S -0.02525 -0.00012 -0.00058 0.00002 0.00037 105 14 H 1S 0.00038 0.00000 0.00000 0.00000 0.00000 106 2S 0.00407 0.00000 -0.00002 0.00000 -0.00001 107 15 H 1S 0.00003 0.00000 0.00001 0.00000 0.00000 108 2S 0.00038 -0.00001 -0.00009 0.00000 -0.00001 109 16 H 1S -0.00051 -0.00053 -0.00859 0.00000 0.00039 110 2S -0.00171 -0.00827 -0.02577 0.00042 0.00464 101 102 103 104 105 101 12 H 1S 0.21730 102 2S 0.11673 0.16667 103 13 H 1S 0.00000 0.00000 0.21341 104 2S 0.00000 -0.00001 0.10436 0.13119 105 14 H 1S 0.00000 0.00001 -0.00002 -0.00114 0.21341 106 2S 0.00002 0.00037 -0.00114 -0.00563 0.10436 107 15 H 1S 0.00000 0.00039 0.00000 0.00000 0.00000 108 2S 0.00042 0.00464 0.00000 0.00000 0.00004 109 16 H 1S 0.00000 0.00000 0.00000 0.00008 0.00000 110 2S 0.00000 -0.00001 0.00004 0.00080 0.00000 106 107 108 109 110 106 2S 0.13119 107 15 H 1S 0.00008 0.21517 108 2S 0.00080 0.10602 0.13734 109 16 H 1S 0.00000 -0.00001 0.00063 0.21517 110 2S 0.00000 0.00063 0.00390 0.10602 0.13734 Gross orbital populations: 1 1 1 C 1S 1.99218 2 2S 0.70172 3 2PX 0.60049 4 2PY 0.73022 5 2PZ 0.69994 6 3S 0.62304 7 3PX 0.37679 8 3PY 0.28780 9 3PZ 0.31370 10 4XX -0.01613 11 4YY 0.01097 12 4ZZ 0.00286 13 4XY 0.00384 14 4XZ 0.00452 15 4YZ 0.00496 16 2 C 1S 1.99209 17 2S 0.69808 18 2PX 0.57338 19 2PY 0.74476 20 2PZ 0.71320 21 3S 0.60741 22 3PX 0.41475 23 3PY 0.22770 24 3PZ 0.31603 25 4XX -0.02015 26 4YY 0.00176 27 4ZZ 0.00728 28 4XY 0.00611 29 4XZ 0.00290 30 4YZ 0.01224 31 3 C 1S 1.99209 32 2S 0.69808 33 2PX 0.57338 34 2PY 0.74476 35 2PZ 0.71320 36 3S 0.60741 37 3PX 0.41475 38 3PY 0.22770 39 3PZ 0.31603 40 4XX -0.02015 41 4YY 0.00176 42 4ZZ 0.00728 43 4XY 0.00611 44 4XZ 0.00290 45 4YZ 0.01224 46 4 C 1S 1.99218 47 2S 0.70172 48 2PX 0.60049 49 2PY 0.73022 50 2PZ 0.69994 51 3S 0.62304 52 3PX 0.37679 53 3PY 0.28780 54 3PZ 0.31370 55 4XX -0.01613 56 4YY 0.01097 57 4ZZ 0.00286 58 4XY 0.00384 59 4XZ 0.00452 60 4YZ 0.00496 61 5 C 1S 1.99185 62 2S 0.70935 63 2PX 0.64244 64 2PY 0.75039 65 2PZ 0.67934 66 3S 0.49131 67 3PX 0.32127 68 3PY 0.19554 69 3PZ 0.29028 70 4XX -0.01237 71 4YY 0.00187 72 4ZZ -0.00540 73 4XY 0.00867 74 4XZ 0.00528 75 4YZ 0.00989 76 6 C 1S 1.99185 77 2S 0.70935 78 2PX 0.64244 79 2PY 0.75039 80 2PZ 0.67934 81 3S 0.49131 82 3PX 0.32127 83 3PY 0.19554 84 3PZ 0.29028 85 4XX -0.01237 86 4YY 0.00187 87 4ZZ -0.00540 88 4XY 0.00867 89 4XZ 0.00528 90 4YZ 0.00989 91 7 H 1S 0.53023 92 2S 0.32949 93 8 H 1S 0.52921 94 2S 0.32548 95 9 H 1S 0.52921 96 2S 0.32548 97 10 H 1S 0.53023 98 2S 0.32949 99 11 H 1S 0.53357 100 2S 0.34594 101 12 H 1S 0.53357 102 2S 0.34594 103 13 H 1S 0.52903 104 2S 0.31873 105 14 H 1S 0.52903 106 2S 0.31873 107 15 H 1S 0.53077 108 2S 0.31340 109 16 H 1S 0.53077 110 2S 0.31340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097549 0.090656 -0.014203 -0.030620 -0.043039 0.564508 2 C 0.090656 5.023116 0.570239 -0.014203 -0.022229 -0.013613 3 C -0.014203 0.570239 5.023116 0.090656 -0.013613 -0.022229 4 C -0.030620 -0.014203 0.090656 5.097549 0.564508 -0.043039 5 C -0.043039 -0.022229 -0.013613 0.564508 4.789087 0.546460 6 C 0.564508 -0.013613 -0.022229 -0.043039 0.546460 4.789086 7 H 0.362288 -0.004600 0.000938 0.000390 0.005467 -0.026899 8 H -0.008633 0.376818 -0.038183 0.000869 0.000524 0.000309 9 H 0.000869 -0.038183 0.376818 -0.008633 0.000309 0.000524 10 H 0.000390 0.000938 -0.004600 0.362288 -0.026899 0.005467 11 H 0.006652 -0.000100 0.000600 -0.059615 0.369503 -0.045292 12 H -0.059615 0.000600 -0.000100 0.006652 -0.045292 0.369503 13 H 0.000601 -0.034303 0.382183 -0.007008 -0.002514 0.000449 14 H -0.007008 0.382183 -0.034303 0.000601 0.000449 -0.002514 15 H 0.370661 -0.013438 -0.006340 0.005839 -0.013401 -0.029618 16 H 0.005839 -0.006340 -0.013438 0.370661 -0.029618 -0.013401 7 8 9 10 11 12 1 C 0.362288 -0.008633 0.000869 0.000390 0.006652 -0.059615 2 C -0.004600 0.376818 -0.038183 0.000938 -0.000100 0.000600 3 C 0.000938 -0.038183 0.376818 -0.004600 0.000600 -0.000100 4 C 0.000390 0.000869 -0.008633 0.362288 -0.059615 0.006652 5 C 0.005467 0.000524 0.000309 -0.026899 0.369503 -0.045292 6 C -0.026899 0.000309 0.000524 0.005467 -0.045292 0.369503 7 H 0.573311 0.000387 -0.000025 -0.000007 -0.000159 -0.007308 8 H 0.000387 0.570647 -0.008124 -0.000025 0.000006 -0.000044 9 H -0.000025 -0.008124 0.570647 0.000387 -0.000044 0.000006 10 H -0.000007 -0.000025 0.000387 0.573311 -0.007308 -0.000159 11 H -0.000159 0.000006 -0.000044 -0.007308 0.617439 -0.008001 12 H -0.007308 -0.000044 0.000006 -0.000159 -0.008001 0.617439 13 H -0.000024 0.004827 -0.042358 -0.000780 0.000400 -0.000006 14 H -0.000780 -0.042358 0.004827 -0.000024 -0.000006 0.000400 15 H -0.043162 -0.002768 0.000434 -0.000092 -0.000012 0.005452 16 H -0.000092 0.000434 -0.002768 -0.043162 0.005452 -0.000012 13 14 15 16 1 C 0.000601 -0.007008 0.370661 0.005839 2 C -0.034303 0.382183 -0.013438 -0.006340 3 C 0.382183 -0.034303 -0.006340 -0.013438 4 C -0.007008 0.000601 0.005839 0.370661 5 C -0.002514 0.000449 -0.013401 -0.029618 6 C 0.000449 -0.002514 -0.029618 -0.013401 7 H -0.000024 -0.000780 -0.043162 -0.000092 8 H 0.004827 -0.042358 -0.002768 0.000434 9 H -0.042358 0.004827 0.000434 -0.002768 10 H -0.000780 -0.000024 -0.000092 -0.043162 11 H 0.000400 -0.000006 -0.000012 0.005452 12 H -0.000006 0.000400 0.005452 -0.000012 13 H 0.553313 -0.007935 -0.000001 0.000918 14 H -0.007935 0.553313 0.000918 -0.000001 15 H -0.000001 0.000918 0.564562 0.005142 16 H 0.000918 -0.000001 0.005142 0.564562 Mulliken charges: 1 1 C -0.336895 2 C -0.297539 3 C -0.297539 4 C -0.336895 5 C -0.079701 6 C -0.079701 7 H 0.140274 8 H 0.145315 9 H 0.145315 10 H 0.140274 11 H 0.120485 12 H 0.120485 13 H 0.152237 14 H 0.152237 15 H 0.155824 16 H 0.155824 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040797 2 C 0.000013 3 C 0.000013 4 C -0.040797 5 C 0.040784 6 C 0.040784 Electronic spatial extent (au): = 615.1412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3945 Y= 0.0000 Z= 0.0065 Tot= 0.3945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6391 YY= -35.6273 ZZ= -36.6994 XY= 0.0000 XZ= 2.5890 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9838 YY= 2.0280 ZZ= 0.9558 XY= 0.0000 XZ= 2.5890 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6363 YYY= 0.0000 ZZZ= 0.1683 XYY= 1.1132 XXY= 0.0000 XXZ= -1.8805 XZZ= 1.1881 YZZ= 0.0000 YYZ= -1.1638 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1547 YYYY= -313.5578 ZZZZ= -102.6122 XXXY= 0.0000 XXXZ= 16.8049 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.7289 ZZZY= 0.0000 XXYY= -122.2776 XXZZ= -82.8093 YYZZ= -71.9616 XXYZ= 0.0000 YYXZ= 4.1409 ZZXY= 0.0000 N-N= 2.239846946576D+02 E-N=-9.900936976573D+02 KE= 2.321594665909D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185302 15.884895 2 O -10.185289 15.882250 3 O -10.180976 15.878642 4 O -10.180385 15.889376 5 O -10.175702 15.876229 6 O -10.175199 15.885938 7 O -0.800268 1.459435 8 O -0.739318 1.504167 9 O -0.710795 1.510881 10 O -0.617144 1.380711 11 O -0.575821 1.289969 12 O -0.514844 1.306520 13 O -0.484997 0.939425 14 O -0.458422 0.945753 15 O -0.421552 1.228821 16 O -0.401236 1.247933 17 O -0.399896 1.130190 18 O -0.361261 1.135867 19 O -0.350045 1.226346 20 O -0.337460 1.174072 21 O -0.335089 0.968376 22 O -0.221099 1.137830 23 O -0.218927 1.196105 24 V -0.008590 1.398206 25 V 0.019579 1.404204 26 V 0.096111 0.931875 27 V 0.109810 0.882112 28 V 0.125112 1.613593 29 V 0.143896 0.879569 30 V 0.146741 1.063284 31 V 0.152172 0.997921 32 V 0.172593 1.036893 33 V 0.203533 1.222031 34 V 0.205525 0.992456 35 V 0.239719 1.091514 36 V 0.250030 1.128858 37 V 0.293470 1.369489 38 V 0.324239 1.238573 39 V 0.364910 1.499039 40 V 0.431826 1.411381 41 V 0.466048 1.532424 42 V 0.504996 1.574792 43 V 0.523907 1.618806 44 V 0.555622 1.879914 45 V 0.577129 1.939634 46 V 0.584250 1.751133 47 V 0.615798 1.783415 48 V 0.627042 2.387905 49 V 0.643081 2.068393 50 V 0.657909 2.211931 51 V 0.672461 1.947556 52 V 0.675421 2.384998 53 V 0.730264 2.463071 54 V 0.745293 2.539934 55 V 0.821019 2.570370 56 V 0.854558 2.813813 57 V 0.864384 2.532400 58 V 0.864605 2.888970 59 V 0.867205 2.865700 60 V 0.884810 2.849889 61 V 0.893861 2.572634 62 V 0.938557 2.742377 63 V 0.954098 2.625989 64 V 0.961270 2.620709 65 V 0.989693 2.655337 66 V 1.007551 2.267307 67 V 1.059677 2.316139 68 V 1.070454 2.305163 69 V 1.111777 2.483207 70 V 1.160850 2.262836 71 V 1.232163 2.332413 72 V 1.288557 2.253105 73 V 1.386709 2.461843 74 V 1.397938 2.553838 75 V 1.495508 2.678739 76 V 1.529726 2.643665 77 V 1.609260 2.800331 78 V 1.612277 2.739841 79 V 1.739620 2.933849 80 V 1.765020 2.937622 81 V 1.829709 3.011952 82 V 1.921800 3.075659 83 V 1.932297 3.255227 84 V 1.961021 3.111253 85 V 1.975780 3.274231 86 V 1.992854 3.312946 87 V 2.035618 3.415002 88 V 2.053448 3.288664 89 V 2.090315 3.447400 90 V 2.130536 3.536775 91 V 2.195246 3.547665 92 V 2.197760 3.484833 93 V 2.251994 3.599155 94 V 2.277849 3.511772 95 V 2.278315 3.519838 96 V 2.431917 3.691518 97 V 2.528537 4.115058 98 V 2.576587 4.024109 99 V 2.604606 4.394943 100 V 2.609235 3.965070 101 V 2.671218 4.158292 102 V 2.700702 4.543535 103 V 2.870224 4.727215 104 V 3.049987 4.809232 105 V 4.120134 10.153630 106 V 4.228970 10.370506 107 V 4.279259 10.129193 108 V 4.287405 10.294590 109 V 4.432527 10.396465 110 V 4.536952 10.242976 Total kinetic energy from orbitals= 2.321594665909D+02 1|1| IMPERIAL COLLEGE-CHWS-136|FTS|RB3LYP|6-31G(d)|C6H10|JED15|14-Dec- 2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.0896 341412,0.6032743408,0.0010653021|C,-1.0669318157,1.347357227,-0.718240 8737|C,-1.0669310524,2.7334247031,-0.7182416705|C,-3.0896327523,3.4775 091681,0.0010659982|C,-3.9662357508,2.7440004984,-0.7776675186|C,-3.96 62366014,1.3367840832,-0.7776676973|H,-3.0368312716,-0.4771020714,-0.1 094285751|H,-0.5670858,0.8046574785,0.0790268238|H,-0.5670835533,3.276 1246983,0.0790246812|H,-3.0368291333,4.5578855537,-0.1094277935|H,-4.5 147444027,3.253902344,-1.5683753135|H,-4.5147462155,0.8268829606,-1.56 83752833|H,-1.1706250497,3.2764025222,-1.6509120379|H,-1.1706257139,0. 8043782889,-1.6509105831|H,-2.7679495612,0.9724254126,0.9681565097|H,- 2.767949945,3.108358392,0.9681580315||Version=EM64W-G09RevD.01|State=1 -A|HF=-234.5438856|RMSD=8.536e-009|RMSF=1.175e-006|Dipole=0.1552027,-0 .0000002,0.0023978|Quadrupole=-2.2141734,1.5077382,0.7064352,0.000002, 1.9280672,-0.0000001|PG=C01 [X(C6H10)]||@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 2 minutes 28.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 13:11:03 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15 - ex1TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0896341412,0.6032743408,0.0010653021 C,0,-1.0669318157,1.347357227,-0.7182408737 C,0,-1.0669310524,2.7334247031,-0.7182416705 C,0,-3.0896327523,3.4775091681,0.0010659982 C,0,-3.9662357508,2.7440004984,-0.7776675186 C,0,-3.9662366014,1.3367840832,-0.7776676973 H,0,-3.0368312716,-0.4771020714,-0.1094285751 H,0,-0.5670858,0.8046574785,0.0790268238 H,0,-0.5670835533,3.2761246983,0.0790246812 H,0,-3.0368291333,4.5578855537,-0.1094277935 H,0,-4.5147444027,3.253902344,-1.5683753135 H,0,-4.5147462155,0.8268829606,-1.5683752833 H,0,-1.1706250497,3.2764025222,-1.6509120379 H,0,-1.1706257139,0.8043782889,-1.6509105831 H,0,-2.7679495612,0.9724254126,0.9681565097 H,0,-2.767949945,3.108358392,0.9681580315 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2721 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3831 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0873 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.084 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3861 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0863 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.0842 calculate D2E/DX2 analytically ! ! R8 R(2,15) 2.4245 calculate D2E/DX2 analytically ! ! R9 R(3,4) 2.2721 calculate D2E/DX2 analytically ! ! R10 R(3,9) 1.0863 calculate D2E/DX2 analytically ! ! R11 R(3,13) 1.0842 calculate D2E/DX2 analytically ! ! R12 R(3,16) 2.4245 calculate D2E/DX2 analytically ! ! R13 R(4,5) 1.3831 calculate D2E/DX2 analytically ! ! R14 R(4,10) 1.0873 calculate D2E/DX2 analytically ! ! R15 R(4,16) 1.084 calculate D2E/DX2 analytically ! ! R16 R(5,6) 1.4072 calculate D2E/DX2 analytically ! ! R17 R(5,11) 1.0891 calculate D2E/DX2 analytically ! ! R18 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R19 R(8,15) 2.3796 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 102.2576 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 104.4775 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.0354 calculate D2E/DX2 analytically ! ! A4 A(6,1,15) 120.6511 calculate D2E/DX2 analytically ! ! A5 A(7,1,15) 114.4964 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 109.1165 calculate D2E/DX2 analytically ! ! A7 A(1,2,8) 90.7834 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 91.3285 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 119.9732 calculate D2E/DX2 analytically ! ! A10 A(3,2,14) 120.0542 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 98.8963 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 115.162 calculate D2E/DX2 analytically ! ! A13 A(14,2,15) 116.989 calculate D2E/DX2 analytically ! ! A14 A(2,3,4) 109.1164 calculate D2E/DX2 analytically ! ! A15 A(2,3,9) 119.9732 calculate D2E/DX2 analytically ! ! A16 A(2,3,13) 120.0541 calculate D2E/DX2 analytically ! ! A17 A(2,3,16) 98.8963 calculate D2E/DX2 analytically ! ! A18 A(4,3,9) 90.7835 calculate D2E/DX2 analytically ! ! A19 A(4,3,13) 91.3285 calculate D2E/DX2 analytically ! ! A20 A(9,3,13) 115.162 calculate D2E/DX2 analytically ! ! A21 A(9,3,16) 74.6371 calculate D2E/DX2 analytically ! ! A22 A(13,3,16) 116.989 calculate D2E/DX2 analytically ! ! A23 A(3,4,5) 102.2575 calculate D2E/DX2 analytically ! ! A24 A(3,4,10) 104.4775 calculate D2E/DX2 analytically ! ! A25 A(5,4,10) 120.0354 calculate D2E/DX2 analytically ! ! A26 A(5,4,16) 120.6511 calculate D2E/DX2 analytically ! ! A27 A(10,4,16) 114.4964 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 122.0289 calculate D2E/DX2 analytically ! ! A29 A(4,5,11) 118.6658 calculate D2E/DX2 analytically ! ! A30 A(6,5,11) 117.9174 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 122.0289 calculate D2E/DX2 analytically ! ! A32 A(1,6,12) 118.6658 calculate D2E/DX2 analytically ! ! A33 A(5,6,12) 117.9174 calculate D2E/DX2 analytically ! ! A34 A(1,15,8) 85.2451 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 49.4812 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 171.7263 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -73.0819 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 175.2917 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -62.4633 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 52.7285 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -57.9126 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 108.3546 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -172.8184 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -6.5513 calculate D2E/DX2 analytically ! ! D11 D(15,1,6,5) 33.1074 calculate D2E/DX2 analytically ! ! D12 D(15,1,6,12) -160.6254 calculate D2E/DX2 analytically ! ! D13 D(6,1,15,8) -122.0912 calculate D2E/DX2 analytically ! ! D14 D(7,1,15,8) 82.4871 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 0.0001 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 102.5095 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -103.2321 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,16) 25.1765 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) -102.5094 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,9) 0.0001 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,13) 154.2585 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,16) -77.3329 calculate D2E/DX2 analytically ! ! D23 D(14,2,3,4) 103.2322 calculate D2E/DX2 analytically ! ! D24 D(14,2,3,9) -154.2584 calculate D2E/DX2 analytically ! ! D25 D(14,2,3,13) 0.0 calculate D2E/DX2 analytically ! ! D26 D(14,2,3,16) 128.4087 calculate D2E/DX2 analytically ! ! D27 D(15,2,3,4) -25.1764 calculate D2E/DX2 analytically ! ! D28 D(15,2,3,9) 77.333 calculate D2E/DX2 analytically ! ! D29 D(15,2,3,13) -128.4086 calculate D2E/DX2 analytically ! ! D30 D(15,2,3,16) 0.0 calculate D2E/DX2 analytically ! ! D31 D(8,2,15,1) -125.7698 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,5) -49.4813 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,10) -175.2917 calculate D2E/DX2 analytically ! ! D34 D(9,3,4,5) -171.7264 calculate D2E/DX2 analytically ! ! D35 D(9,3,4,10) 62.4632 calculate D2E/DX2 analytically ! ! D36 D(13,3,4,5) 73.0818 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,10) -52.7286 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 57.9126 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -108.3545 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,6) 172.8184 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,11) 6.5513 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,6) -33.1075 calculate D2E/DX2 analytically ! ! D43 D(16,4,5,11) 160.6254 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,12) -166.3652 calculate D2E/DX2 analytically ! ! D46 D(11,5,6,1) 166.3652 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,12) 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 -3.089634 0.603274 0.001065 2 6 0 -1.066932 1.347357 -0.718241 3 6 0 -1.066931 2.733425 -0.718242 4 6 0 -3.089633 3.477509 0.001066 5 6 0 -3.966236 2.744000 -0.777668 6 6 0 -3.966237 1.336784 -0.777668 7 1 0 -3.036831 -0.477102 -0.109429 8 1 0 -0.567086 0.804657 0.079027 9 1 0 -0.567084 3.276125 0.079025 10 1 0 -3.036829 4.557886 -0.109428 11 1 0 -4.514744 3.253902 -1.568375 12 1 0 -4.514746 0.826883 -1.568375 13 1 0 -1.170625 3.276403 -1.650912 14 1 0 -1.170626 0.804378 -1.650911 15 1 0 -2.767950 0.972425 0.968157 16 1 0 -2.767950 3.108358 0.968158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.272088 0.000000 3 C 3.024280 1.386067 0.000000 4 C 2.874235 3.024280 2.272089 0.000000 5 C 2.440812 3.218712 2.899933 1.383074 0.000000 6 C 1.383074 2.899933 3.218712 2.440812 1.407216 7 H 1.087295 2.753145 3.815579 3.956507 3.418455 8 H 2.531775 1.086280 2.146072 3.676065 4.006145 9 H 3.676067 2.146072 1.086280 2.531776 3.545605 10 H 3.956507 3.815579 2.753146 1.087295 2.144882 11 H 3.394100 4.030515 3.589017 2.131687 1.089073 12 H 2.131687 3.589017 4.030516 3.394100 2.145093 13 H 3.682016 2.145191 1.084182 2.540092 2.976818 14 H 2.540091 1.084182 2.145191 3.682016 3.512851 15 H 1.083983 2.424453 2.972965 2.704476 2.760846 16 H 2.704477 2.972966 2.424456 1.083983 2.148616 6 7 8 9 10 6 C 0.000000 7 H 2.144882 0.000000 8 H 3.545604 2.788918 0.000000 9 H 4.006146 4.496874 2.471467 0.000000 10 H 3.418455 5.034988 4.496873 2.788919 0.000000 11 H 2.145092 4.270029 4.929173 4.277668 2.452169 12 H 1.089073 2.452169 4.277669 4.929174 4.270029 13 H 3.512851 4.466284 3.076763 1.832196 2.738812 14 H 2.976819 2.738810 1.832196 3.076763 4.466285 15 H 2.148616 1.826093 2.379601 3.307778 3.753533 16 H 2.760847 3.753534 3.307778 2.379604 1.826093 11 12 13 14 15 11 H 0.000000 12 H 2.427019 0.000000 13 H 3.345213 4.146095 0.000000 14 H 4.146096 3.345215 2.472024 0.000000 15 H 3.832809 3.083257 3.836571 3.072327 0.000000 16 H 3.083257 3.832809 3.072330 3.836573 2.135933 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.446949 -1.437117 0.489734 2 6 0 1.576537 -0.693034 -0.227365 3 6 0 1.576537 0.693034 -0.227366 4 6 0 -0.446948 1.437117 0.489735 5 6 0 -1.322701 0.703608 -0.289954 6 6 0 -1.322702 -0.703608 -0.289954 7 1 0 -0.394025 -2.517494 0.379298 8 1 0 2.075513 -1.235733 0.570447 9 1 0 2.075514 1.235734 0.570445 10 1 0 -0.394025 2.517494 0.379299 11 1 0 -1.870347 1.213510 -1.081260 12 1 0 -1.870348 -1.213509 -1.081260 13 1 0 1.473860 1.236011 -1.160149 14 1 0 1.473860 -1.236013 -1.160147 15 1 0 -0.126320 -1.067966 1.457176 16 1 0 -0.126321 1.067967 1.457177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3404751 3.4582685 2.2556229 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.844611074275 -2.715758315748 0.925463779140 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -0.844611074275 -2.715758315748 0.925463779140 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -0.844611074275 -2.715758315748 0.925463779140 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.844611074275 -2.715758315748 0.925463779140 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 2.979222297243 -1.309644356328 -0.429657990564 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 2.979222297243 -1.309644356328 -0.429657990564 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 2.979222297243 -1.309644356328 -0.429657990564 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 2.979222297243 -1.309644356328 -0.429657990564 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.979222923139 1.309643575164 -0.429659707677 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 2.979222923139 1.309643575164 -0.429659707677 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 2.979222923139 1.309643575164 -0.429659707677 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.979222923139 1.309643575164 -0.429659707677 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -0.844610147798 2.715758349455 0.925464655736 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -0.844610147798 2.715758349455 0.925464655736 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -0.844610147798 2.715758349455 0.925464655736 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -0.844610147798 2.715758349455 0.925464655736 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -2.499543190612 1.329627210898 -0.547934296225 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 -2.499543190612 1.329627210898 -0.547934296225 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 -2.499543190612 1.329627210898 -0.547934296225 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -2.499543190612 1.329627210898 -0.547934296225 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -2.499543966877 -1.329626423447 -0.547934419358 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 -2.499543966877 -1.329626423447 -0.547934419358 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 -2.499543966877 -1.329626423447 -0.547934419358 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -2.499543966877 -1.329626423447 -0.547934419358 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.744599782357 -4.757373840847 0.716769739970 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.744599782357 -4.757373840847 0.716769739970 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 3.922150797875 -2.335197836267 1.077989087075 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 3.922150797875 -2.335197836267 1.077989087075 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 3.922153588939 2.335198355522 1.077984663106 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 3.922153588939 2.335198355522 1.077984663106 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -0.744598715359 4.757373852920 0.716770447585 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -0.744598715359 4.757373852920 0.716770447585 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -3.534444193894 2.293201608898 -2.043285260650 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -3.534444193894 2.293201608898 -2.043285260650 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.534446186944 -2.293200345067 -2.043284834347 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -3.534446186944 -2.293200345067 -2.043284834347 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 2.785191892007 2.335722745558 -2.192364044272 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 2.785191892007 2.335722745558 -2.192364044272 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 2.785192093133 -2.335726049142 -2.192360916783 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 2.785192093133 -2.335726049142 -2.192360916783 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 -0.238709274486 -2.018163550368 2.753663222553 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 42 S 1 bf 108 - 108 -0.238709274486 -2.018163550368 2.753663222553 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 -0.238711263834 2.018164818826 2.753665769445 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 44 S 1 bf 110 - 110 -0.238711263834 2.018164818826 2.753665769445 0.1612777588D+00 0.1000000000D+01 There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9846946576 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jed15\3rd Year Computational\JMOL MO opt\jed15 - ex1TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543885630 A.U. after 1 cycles NFock= 1 Conv=0.58D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.86D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.15D-08 4.91D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.43D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.77D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18530 -10.18529 -10.18098 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73932 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48500 -0.45842 -0.42155 Alpha occ. eigenvalues -- -0.40124 -0.39990 -0.36126 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22110 -0.21893 Alpha virt. eigenvalues -- -0.00859 0.01958 0.09611 0.10981 0.12511 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20552 0.23972 0.25003 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36491 0.43183 0.46605 0.50500 0.52391 Alpha virt. eigenvalues -- 0.55562 0.57713 0.58425 0.61580 0.62704 Alpha virt. eigenvalues -- 0.64308 0.65791 0.67246 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74529 0.82102 0.85456 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89386 0.93856 0.95410 Alpha virt. eigenvalues -- 0.96127 0.98969 1.00755 1.05968 1.07045 Alpha virt. eigenvalues -- 1.11178 1.16085 1.23216 1.28856 1.38671 Alpha virt. eigenvalues -- 1.39794 1.49551 1.52973 1.60926 1.61228 Alpha virt. eigenvalues -- 1.73962 1.76502 1.82971 1.92180 1.93230 Alpha virt. eigenvalues -- 1.96102 1.97578 1.99285 2.03562 2.05345 Alpha virt. eigenvalues -- 2.09032 2.13054 2.19525 2.19776 2.25199 Alpha virt. eigenvalues -- 2.27785 2.27832 2.43192 2.52854 2.57659 Alpha virt. eigenvalues -- 2.60461 2.60924 2.67122 2.70070 2.87022 Alpha virt. eigenvalues -- 3.04999 4.12013 4.22897 4.27926 4.28740 Alpha virt. eigenvalues -- 4.43253 4.53695 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18530 -10.18529 -10.18098 -10.18038 -10.17570 1 1 C 1S -0.70088 0.70272 -0.00015 0.00018 -0.02229 2 2S -0.03548 0.03502 -0.00042 0.00065 -0.00140 3 2PX -0.00024 0.00010 -0.00003 0.00000 0.00021 4 2PY -0.00024 0.00000 -0.00007 0.00006 -0.00012 5 2PZ 0.00001 -0.00006 0.00002 0.00002 0.00014 6 3S 0.01446 -0.01072 0.00173 -0.00309 0.00303 7 3PX 0.00018 -0.00004 0.00078 -0.00083 -0.00093 8 3PY 0.00250 -0.00038 0.00063 -0.00113 0.00076 9 3PZ -0.00058 0.00053 -0.00021 0.00040 -0.00067 10 4XX 0.00637 -0.00662 0.00001 -0.00001 0.00005 11 4YY 0.00618 -0.00642 -0.00014 0.00018 0.00015 12 4ZZ 0.00627 -0.00647 -0.00012 0.00016 0.00010 13 4XY 0.00013 -0.00012 0.00008 -0.00012 0.00003 14 4XZ -0.00011 0.00018 -0.00004 0.00005 -0.00008 15 4YZ -0.00004 0.00000 -0.00005 0.00007 0.00004 16 2 C 1S 0.00008 0.00000 0.70198 -0.70227 0.00068 17 2S 0.00072 -0.00042 0.03471 -0.03552 -0.00005 18 2PX -0.00005 0.00002 -0.00018 0.00020 0.00016 19 2PY -0.00008 0.00001 -0.00027 -0.00025 -0.00004 20 2PZ -0.00001 0.00000 0.00009 -0.00010 0.00006 21 3S -0.00385 0.00175 -0.00792 0.01598 0.00013 22 3PX 0.00170 -0.00061 0.00044 -0.00101 -0.00037 23 3PY 0.00007 -0.00054 0.00108 0.00230 0.00014 24 3PZ -0.00045 0.00022 -0.00016 0.00044 -0.00030 25 4XX -0.00001 0.00002 -0.00670 0.00648 -0.00008 26 4YY 0.00023 -0.00012 -0.00656 0.00588 -0.00007 27 4ZZ 0.00017 -0.00014 -0.00650 0.00625 -0.00012 28 4XY -0.00001 0.00009 -0.00008 -0.00001 0.00001 29 4XZ 0.00008 -0.00006 0.00009 -0.00010 0.00001 30 4YZ -0.00001 -0.00002 0.00003 0.00000 0.00004 31 3 C 1S -0.00008 0.00000 0.70196 0.70229 0.00068 32 2S -0.00072 -0.00042 0.03471 0.03552 -0.00005 33 2PX 0.00005 0.00002 -0.00018 -0.00020 0.00016 34 2PY -0.00008 -0.00001 0.00027 -0.00025 0.00004 35 2PZ 0.00001 0.00000 0.00009 0.00010 0.00006 36 3S 0.00386 0.00174 -0.00792 -0.01598 0.00013 37 3PX -0.00170 -0.00061 0.00044 0.00101 -0.00037 38 3PY 0.00007 0.00054 -0.00108 0.00230 -0.00014 39 3PZ 0.00045 0.00021 -0.00016 -0.00044 -0.00030 40 4XX 0.00001 0.00002 -0.00670 -0.00648 -0.00008 41 4YY -0.00023 -0.00012 -0.00656 -0.00589 -0.00007 42 4ZZ -0.00017 -0.00014 -0.00650 -0.00625 -0.00012 43 4XY -0.00001 -0.00009 0.00008 -0.00001 -0.00001 44 4XZ -0.00008 -0.00006 0.00009 0.00010 0.00001 45 4YZ -0.00001 0.00002 -0.00003 0.00000 -0.00004 46 4 C 1S 0.70289 0.70071 -0.00015 -0.00018 -0.02229 47 2S 0.03558 0.03492 -0.00042 -0.00065 -0.00140 48 2PX 0.00024 0.00010 -0.00003 0.00000 0.00021 49 2PY -0.00024 0.00000 0.00007 0.00006 0.00012 50 2PZ -0.00001 -0.00006 0.00002 -0.00002 0.00014 51 3S -0.01450 -0.01068 0.00173 0.00309 0.00303 52 3PX -0.00018 -0.00004 0.00078 0.00083 -0.00093 53 3PY 0.00250 0.00037 -0.00063 -0.00113 -0.00076 54 3PZ 0.00058 0.00053 -0.00021 -0.00040 -0.00067 55 4XX -0.00639 -0.00660 0.00001 0.00001 0.00005 56 4YY -0.00620 -0.00640 -0.00014 -0.00018 0.00015 57 4ZZ -0.00628 -0.00646 -0.00012 -0.00016 0.00010 58 4XY 0.00013 0.00012 -0.00008 -0.00012 -0.00003 59 4XZ 0.00011 0.00018 -0.00004 -0.00005 -0.00008 60 4YZ -0.00004 0.00000 0.00005 0.00007 -0.00004 61 5 C 1S 0.02109 0.02200 -0.00074 -0.00027 0.70154 62 2S 0.00076 0.00071 -0.00011 -0.00006 0.03471 63 2PX -0.00009 -0.00015 -0.00010 -0.00006 0.00018 64 2PY -0.00017 -0.00011 0.00000 -0.00001 0.00020 65 2PZ -0.00015 -0.00019 0.00003 -0.00001 -0.00003 66 3S 0.00524 0.00291 0.00008 -0.00085 -0.00757 67 3PX 0.00220 0.00097 -0.00010 -0.00054 -0.00072 68 3PY 0.00066 0.00067 0.00009 0.00013 -0.00085 69 3PZ 0.00202 0.00085 -0.00019 -0.00043 -0.00032 70 4XX -0.00031 -0.00034 -0.00007 -0.00004 -0.00675 71 4YY -0.00042 -0.00032 -0.00005 -0.00006 -0.00677 72 4ZZ -0.00033 -0.00037 -0.00009 -0.00004 -0.00670 73 4XY -0.00007 -0.00009 0.00001 -0.00001 0.00004 74 4XZ -0.00008 -0.00004 -0.00002 0.00000 0.00011 75 4YZ -0.00009 -0.00008 0.00005 0.00005 0.00001 76 6 C 1S -0.02103 0.02206 -0.00074 0.00027 0.70154 77 2S -0.00076 0.00071 -0.00011 0.00006 0.03471 78 2PX 0.00009 -0.00015 -0.00010 0.00006 0.00018 79 2PY -0.00017 0.00011 0.00000 -0.00001 -0.00020 80 2PZ 0.00015 -0.00019 0.00003 0.00001 -0.00003 81 3S -0.00523 0.00292 0.00008 0.00085 -0.00757 82 3PX -0.00220 0.00097 -0.00010 0.00054 -0.00072 83 3PY 0.00066 -0.00067 -0.00009 0.00013 0.00085 84 3PZ -0.00202 0.00085 -0.00019 0.00043 -0.00032 85 4XX 0.00031 -0.00034 -0.00007 0.00004 -0.00675 86 4YY 0.00042 -0.00033 -0.00005 0.00006 -0.00677 87 4ZZ 0.00033 -0.00037 -0.00009 0.00004 -0.00670 88 4XY -0.00007 0.00009 -0.00001 -0.00001 -0.00004 89 4XZ 0.00008 -0.00004 -0.00002 0.00000 0.00011 90 4YZ -0.00009 0.00008 -0.00005 0.00005 -0.00001 91 7 H 1S 0.00017 -0.00016 -0.00003 0.00003 -0.00004 92 2S -0.00126 0.00187 0.00002 0.00005 0.00005 93 8 H 1S 0.00019 -0.00008 -0.00018 -0.00006 0.00003 94 2S 0.00035 -0.00036 0.00190 -0.00190 0.00031 95 9 H 1S -0.00019 -0.00008 -0.00018 0.00006 0.00003 96 2S -0.00035 -0.00036 0.00190 0.00190 0.00031 97 10 H 1S -0.00017 -0.00015 -0.00003 -0.00003 -0.00004 98 2S 0.00126 0.00186 0.00002 -0.00005 0.00005 99 11 H 1S -0.00002 -0.00009 0.00002 0.00000 -0.00028 100 2S 0.00038 0.00023 -0.00022 -0.00024 0.00143 101 12 H 1S 0.00002 -0.00009 0.00002 0.00000 -0.00028 102 2S -0.00038 0.00023 -0.00022 0.00024 0.00143 103 13 H 1S -0.00028 -0.00014 -0.00016 0.00005 -0.00011 104 2S -0.00024 -0.00018 0.00187 0.00182 -0.00006 105 14 H 1S 0.00028 -0.00014 -0.00016 -0.00005 -0.00011 106 2S 0.00024 -0.00018 0.00187 -0.00182 -0.00006 107 15 H 1S -0.00018 -0.00010 -0.00016 0.00023 -0.00006 108 2S -0.00263 0.00163 -0.00021 0.00029 -0.00003 109 16 H 1S 0.00018 -0.00010 -0.00016 -0.00023 -0.00006 110 2S 0.00264 0.00162 -0.00021 -0.00029 -0.00003 6 7 8 9 10 O O O O O Eigenvalues -- -10.17520 -0.80027 -0.73932 -0.71079 -0.61714 1 1 C 1S 0.02131 -0.08947 0.01304 -0.12989 -0.10559 2 2S 0.00122 0.16890 -0.02581 0.25187 0.20955 3 2PX -0.00014 -0.03875 0.03403 -0.04388 0.02459 4 2PY 0.00008 0.04434 -0.01086 0.00919 -0.04437 5 2PZ -0.00009 -0.02993 0.01187 -0.02710 0.05892 6 3S -0.00449 0.13540 -0.01873 0.22827 0.19632 7 3PX 0.00096 -0.00220 0.00886 -0.00241 0.01351 8 3PY -0.00145 0.01392 -0.00222 0.00111 -0.01588 9 3PZ 0.00061 -0.00216 0.00058 0.00186 0.01917 10 4XX 0.00002 -0.00415 0.00124 -0.00657 -0.00921 11 4YY -0.00004 0.00148 -0.00058 0.00060 0.00261 12 4ZZ -0.00008 -0.00134 -0.00006 -0.00114 -0.00082 13 4XY -0.00005 -0.00440 0.00300 -0.00357 0.00212 14 4XZ 0.00017 0.00660 -0.00251 0.00810 0.00290 15 4YZ -0.00007 -0.00183 0.00102 0.00086 0.00706 16 2 C 1S -0.00022 -0.04154 -0.14971 -0.01798 0.02229 17 2S 0.00007 0.07962 0.28900 0.03351 -0.04542 18 2PX -0.00013 -0.00919 0.01678 -0.00854 -0.02039 19 2PY -0.00001 0.01983 0.08736 -0.02138 -0.03002 20 2PZ -0.00009 0.00176 -0.00262 0.00265 0.01738 21 3S -0.00057 0.05798 0.23104 0.03581 -0.03703 22 3PX 0.00065 -0.00181 0.00289 -0.00523 -0.00806 23 3PY -0.00047 0.00104 0.00504 -0.00323 -0.00618 24 3PZ 0.00097 0.00130 0.00140 0.00220 0.00753 25 4XX 0.00007 -0.00216 -0.01340 -0.00005 0.00307 26 4YY 0.00003 0.00160 0.00687 -0.00194 -0.00158 27 4ZZ 0.00005 -0.00052 -0.00155 0.00057 0.00041 28 4XY 0.00005 -0.00059 -0.00153 0.00055 0.00043 29 4XZ -0.00002 0.00097 0.00500 0.00037 -0.00199 30 4YZ -0.00002 0.00014 0.00048 -0.00016 -0.00043 31 3 C 1S 0.00022 -0.04154 -0.14971 0.01798 0.02229 32 2S -0.00007 0.07962 0.28900 -0.03351 -0.04542 33 2PX 0.00013 -0.00919 0.01678 0.00854 -0.02039 34 2PY -0.00001 -0.01983 -0.08736 -0.02138 0.03002 35 2PZ 0.00009 0.00176 -0.00261 -0.00265 0.01738 36 3S 0.00057 0.05798 0.23104 -0.03581 -0.03703 37 3PX -0.00065 -0.00181 0.00289 0.00523 -0.00806 38 3PY -0.00047 -0.00104 -0.00504 -0.00323 0.00618 39 3PZ -0.00097 0.00130 0.00140 -0.00220 0.00753 40 4XX -0.00007 -0.00216 -0.01340 0.00005 0.00307 41 4YY -0.00003 0.00160 0.00687 0.00194 -0.00158 42 4ZZ -0.00005 -0.00052 -0.00155 -0.00057 0.00041 43 4XY 0.00005 0.00059 0.00153 0.00055 -0.00043 44 4XZ 0.00002 0.00097 0.00500 -0.00037 -0.00199 45 4YZ -0.00002 -0.00014 -0.00048 -0.00016 0.00043 46 4 C 1S -0.02131 -0.08947 0.01304 0.12989 -0.10559 47 2S -0.00122 0.16890 -0.02581 -0.25187 0.20955 48 2PX 0.00014 -0.03875 0.03403 0.04388 0.02459 49 2PY 0.00008 -0.04434 0.01086 0.00919 0.04437 50 2PZ 0.00009 -0.02993 0.01187 0.02710 0.05892 51 3S 0.00449 0.13540 -0.01874 -0.22827 0.19632 52 3PX -0.00096 -0.00220 0.00886 0.00241 0.01351 53 3PY -0.00145 -0.01392 0.00222 0.00111 0.01588 54 3PZ -0.00061 -0.00216 0.00058 -0.00186 0.01917 55 4XX -0.00002 -0.00415 0.00124 0.00657 -0.00921 56 4YY 0.00004 0.00148 -0.00058 -0.00060 0.00261 57 4ZZ 0.00008 -0.00134 -0.00006 0.00114 -0.00082 58 4XY -0.00005 0.00440 -0.00300 -0.00357 -0.00212 59 4XZ -0.00017 0.00660 -0.00251 -0.00810 0.00290 60 4YZ -0.00007 0.00183 -0.00102 0.00086 -0.00706 61 5 C 1S 0.70185 -0.12634 0.04944 0.08113 0.07625 62 2S 0.03539 0.24451 -0.09688 -0.16248 -0.15311 63 2PX 0.00022 0.03908 0.00093 -0.04917 0.07907 64 2PY -0.00028 -0.03924 0.02176 -0.10311 0.12677 65 2PZ 0.00005 0.02591 -0.00237 -0.03779 0.09443 66 3S -0.01589 0.15798 -0.06829 -0.10102 -0.13319 67 3PX -0.00203 -0.00113 0.00250 0.00570 0.02308 68 3PY 0.00263 -0.00252 0.00331 -0.03162 0.02601 69 3PZ -0.00151 -0.00467 0.00173 0.01158 0.02996 70 4XX -0.00649 -0.00667 0.00413 0.00066 0.00742 71 4YY -0.00607 0.00486 -0.00226 0.00732 -0.00452 72 4ZZ -0.00641 -0.00540 0.00213 -0.00042 0.00469 73 4XY 0.00015 0.00065 -0.00004 -0.00480 0.00405 74 4XZ 0.00015 0.00806 -0.00276 -0.00813 -0.00050 75 4YZ 0.00007 -0.00033 0.00056 -0.00288 0.00453 76 6 C 1S -0.70185 -0.12634 0.04944 -0.08113 0.07625 77 2S -0.03539 0.24451 -0.09688 0.16248 -0.15311 78 2PX -0.00022 0.03908 0.00093 0.04917 0.07907 79 2PY -0.00028 0.03924 -0.02176 -0.10311 -0.12677 80 2PZ -0.00005 0.02591 -0.00237 0.03779 0.09443 81 3S 0.01589 0.15798 -0.06829 0.10102 -0.13319 82 3PX 0.00203 -0.00113 0.00250 -0.00570 0.02308 83 3PY 0.00263 0.00252 -0.00331 -0.03162 -0.02601 84 3PZ 0.00151 -0.00467 0.00173 -0.01158 0.02996 85 4XX 0.00649 -0.00667 0.00413 -0.00066 0.00742 86 4YY 0.00607 0.00486 -0.00226 -0.00732 -0.00452 87 4ZZ 0.00641 -0.00540 0.00213 0.00042 0.00469 88 4XY 0.00015 -0.00065 0.00004 -0.00480 -0.00405 89 4XZ -0.00015 0.00806 -0.00276 0.00813 -0.00050 90 4YZ 0.00007 0.00033 -0.00056 -0.00288 -0.00453 91 7 H 1S 0.00002 0.04010 -0.00422 0.08489 0.09897 92 2S -0.00002 0.00874 -0.00104 0.02198 0.03971 93 8 H 1S -0.00009 0.02142 0.08386 0.01648 -0.00703 94 2S -0.00061 0.00360 0.01791 0.00589 -0.00065 95 9 H 1S 0.00009 0.02142 0.08386 -0.01648 -0.00703 96 2S 0.00061 0.00360 0.01791 -0.00589 -0.00065 97 10 H 1S -0.00002 0.04010 -0.00422 -0.08489 0.09897 98 2S 0.00002 0.00874 -0.00104 -0.02198 0.03971 99 11 H 1S -0.00023 0.05703 -0.02806 -0.05245 -0.07943 100 2S 0.00093 0.00578 -0.00607 -0.00666 -0.03038 101 12 H 1S 0.00023 0.05703 -0.02806 0.05245 -0.07943 102 2S -0.00093 0.00578 -0.00607 0.00666 -0.03038 103 13 H 1S -0.00021 0.02254 0.08127 -0.01684 -0.01562 104 2S -0.00017 0.00474 0.01723 -0.00622 -0.00493 105 14 H 1S 0.00021 0.02254 0.08127 0.01684 -0.01562 106 2S 0.00017 0.00474 0.01723 0.00622 -0.00493 107 15 H 1S 0.00014 0.04774 0.00015 0.07383 0.10582 108 2S 0.00023 0.00747 0.00283 0.00933 0.04699 109 16 H 1S -0.00014 0.04774 0.00015 -0.07383 0.10582 110 2S -0.00023 0.00747 0.00283 -0.00933 0.04699 11 12 13 14 15 O O O O O Eigenvalues -- -0.57582 -0.51484 -0.48500 -0.45842 -0.42155 1 1 C 1S 0.00529 -0.05975 0.01338 0.00492 0.00518 2 2S -0.01223 0.12242 -0.02949 -0.00963 -0.01452 3 2PX 0.06298 0.09651 0.01264 0.05170 0.15358 4 2PY -0.01310 -0.07171 0.20650 -0.04670 -0.05050 5 2PZ 0.02847 0.15165 0.08291 0.08668 0.21483 6 3S -0.01255 0.12359 -0.02829 -0.01122 0.00632 7 3PX 0.02671 0.03747 0.00598 0.01828 0.05299 8 3PY -0.00516 -0.03703 0.09164 -0.01829 -0.01121 9 3PZ 0.00645 0.05731 0.03218 0.03018 0.07680 10 4XX 0.00085 -0.00963 0.00033 0.00101 -0.00335 11 4YY -0.00024 0.00601 -0.00403 0.00053 0.00194 12 4ZZ 0.00023 0.00169 0.00324 0.00209 0.00859 13 4XY 0.00223 0.00356 -0.00257 0.00249 0.00411 14 4XZ -0.00309 -0.00121 -0.00009 0.00172 -0.00150 15 4YZ 0.00161 0.00799 -0.00094 0.00401 0.00727 16 2 C 1S -0.11867 0.03253 0.00263 0.00204 0.00594 17 2S 0.23594 -0.06728 -0.00544 -0.00455 -0.01252 18 2PX 0.02584 -0.01629 -0.00832 0.09884 -0.05552 19 2PY -0.15355 0.04304 0.03541 -0.02010 -0.07257 20 2PZ -0.00462 0.01934 0.05164 0.27265 -0.13120 21 3S 0.23996 -0.06625 -0.00701 -0.00688 -0.01246 22 3PX 0.00673 -0.00946 -0.00376 0.03645 -0.02323 23 3PY -0.05676 0.01799 0.01455 -0.00478 -0.02604 24 3PZ 0.00363 0.01021 0.01876 0.10400 -0.04932 25 4XX -0.00693 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0.00000 0.00038 -0.00052 104 2S 0.00000 -0.00002 0.00038 0.00407 -0.00814 105 14 H 1S 0.00000 -0.00007 -0.00052 -0.00845 0.00000 106 2S -0.00012 -0.00058 -0.00814 -0.02525 0.00038 107 15 H 1S -0.00053 -0.00859 -0.00001 -0.00051 0.00000 108 2S -0.00827 -0.02577 -0.00054 -0.00171 0.00002 109 16 H 1S 0.00000 0.00001 0.00000 0.00003 -0.00001 110 2S -0.00001 -0.00009 0.00002 0.00038 -0.00054 96 97 98 99 100 96 2S 0.14098 97 10 H 1S 0.00000 0.21453 98 2S 0.00037 0.10829 0.14220 99 11 H 1S 0.00000 -0.00002 -0.00110 0.21730 100 2S -0.00004 -0.00099 -0.00521 0.11673 0.16667 101 12 H 1S 0.00000 0.00000 0.00000 -0.00002 -0.00111 102 2S 0.00001 0.00000 -0.00015 -0.00111 -0.00577 103 13 H 1S -0.00845 0.00000 -0.00007 0.00000 0.00001 104 2S -0.02525 -0.00012 -0.00058 0.00002 0.00037 105 14 H 1S 0.00038 0.00000 0.00000 0.00000 0.00000 106 2S 0.00407 0.00000 -0.00002 0.00000 -0.00001 107 15 H 1S 0.00003 0.00000 0.00001 0.00000 0.00000 108 2S 0.00038 -0.00001 -0.00009 0.00000 -0.00001 109 16 H 1S -0.00051 -0.00053 -0.00859 0.00000 0.00039 110 2S -0.00171 -0.00827 -0.02577 0.00042 0.00464 101 102 103 104 105 101 12 H 1S 0.21730 102 2S 0.11673 0.16667 103 13 H 1S 0.00000 0.00000 0.21341 104 2S 0.00000 -0.00001 0.10436 0.13119 105 14 H 1S 0.00000 0.00001 -0.00002 -0.00114 0.21341 106 2S 0.00002 0.00037 -0.00114 -0.00563 0.10436 107 15 H 1S 0.00000 0.00039 0.00000 0.00000 0.00000 108 2S 0.00042 0.00464 0.00000 0.00000 0.00004 109 16 H 1S 0.00000 0.00000 0.00000 0.00008 0.00000 110 2S 0.00000 -0.00001 0.00004 0.00080 0.00000 106 107 108 109 110 106 2S 0.13119 107 15 H 1S 0.00008 0.21517 108 2S 0.00080 0.10602 0.13734 109 16 H 1S 0.00000 -0.00001 0.00063 0.21517 110 2S 0.00000 0.00063 0.00390 0.10602 0.13734 Gross orbital populations: 1 1 1 C 1S 1.99218 2 2S 0.70172 3 2PX 0.60049 4 2PY 0.73022 5 2PZ 0.69994 6 3S 0.62304 7 3PX 0.37679 8 3PY 0.28780 9 3PZ 0.31370 10 4XX -0.01613 11 4YY 0.01097 12 4ZZ 0.00286 13 4XY 0.00384 14 4XZ 0.00452 15 4YZ 0.00496 16 2 C 1S 1.99209 17 2S 0.69808 18 2PX 0.57338 19 2PY 0.74476 20 2PZ 0.71320 21 3S 0.60741 22 3PX 0.41475 23 3PY 0.22770 24 3PZ 0.31603 25 4XX -0.02015 26 4YY 0.00176 27 4ZZ 0.00728 28 4XY 0.00611 29 4XZ 0.00290 30 4YZ 0.01224 31 3 C 1S 1.99209 32 2S 0.69808 33 2PX 0.57338 34 2PY 0.74476 35 2PZ 0.71320 36 3S 0.60741 37 3PX 0.41475 38 3PY 0.22770 39 3PZ 0.31603 40 4XX -0.02015 41 4YY 0.00176 42 4ZZ 0.00728 43 4XY 0.00611 44 4XZ 0.00290 45 4YZ 0.01224 46 4 C 1S 1.99218 47 2S 0.70172 48 2PX 0.60049 49 2PY 0.73022 50 2PZ 0.69994 51 3S 0.62304 52 3PX 0.37679 53 3PY 0.28780 54 3PZ 0.31370 55 4XX -0.01613 56 4YY 0.01097 57 4ZZ 0.00286 58 4XY 0.00384 59 4XZ 0.00452 60 4YZ 0.00496 61 5 C 1S 1.99185 62 2S 0.70935 63 2PX 0.64244 64 2PY 0.75039 65 2PZ 0.67934 66 3S 0.49131 67 3PX 0.32127 68 3PY 0.19554 69 3PZ 0.29028 70 4XX -0.01237 71 4YY 0.00187 72 4ZZ -0.00540 73 4XY 0.00867 74 4XZ 0.00528 75 4YZ 0.00989 76 6 C 1S 1.99185 77 2S 0.70935 78 2PX 0.64244 79 2PY 0.75039 80 2PZ 0.67934 81 3S 0.49131 82 3PX 0.32127 83 3PY 0.19554 84 3PZ 0.29028 85 4XX -0.01237 86 4YY 0.00187 87 4ZZ -0.00540 88 4XY 0.00867 89 4XZ 0.00528 90 4YZ 0.00989 91 7 H 1S 0.53023 92 2S 0.32949 93 8 H 1S 0.52921 94 2S 0.32548 95 9 H 1S 0.52921 96 2S 0.32548 97 10 H 1S 0.53023 98 2S 0.32949 99 11 H 1S 0.53357 100 2S 0.34594 101 12 H 1S 0.53357 102 2S 0.34594 103 13 H 1S 0.52903 104 2S 0.31873 105 14 H 1S 0.52903 106 2S 0.31873 107 15 H 1S 0.53077 108 2S 0.31340 109 16 H 1S 0.53077 110 2S 0.31340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097550 0.090656 -0.014203 -0.030620 -0.043039 0.564508 2 C 0.090656 5.023115 0.570239 -0.014203 -0.022229 -0.013613 3 C -0.014203 0.570239 5.023115 0.090656 -0.013613 -0.022229 4 C -0.030620 -0.014203 0.090656 5.097550 0.564508 -0.043039 5 C -0.043039 -0.022229 -0.013613 0.564508 4.789086 0.546460 6 C 0.564508 -0.013613 -0.022229 -0.043039 0.546460 4.789086 7 H 0.362288 -0.004600 0.000938 0.000390 0.005467 -0.026899 8 H -0.008633 0.376818 -0.038183 0.000869 0.000524 0.000309 9 H 0.000869 -0.038183 0.376818 -0.008633 0.000309 0.000524 10 H 0.000390 0.000938 -0.004600 0.362288 -0.026899 0.005467 11 H 0.006652 -0.000100 0.000600 -0.059615 0.369503 -0.045292 12 H -0.059615 0.000600 -0.000100 0.006652 -0.045292 0.369503 13 H 0.000601 -0.034303 0.382183 -0.007008 -0.002514 0.000449 14 H -0.007008 0.382183 -0.034303 0.000601 0.000449 -0.002514 15 H 0.370661 -0.013438 -0.006340 0.005839 -0.013401 -0.029618 16 H 0.005839 -0.006340 -0.013438 0.370661 -0.029618 -0.013401 7 8 9 10 11 12 1 C 0.362288 -0.008633 0.000869 0.000390 0.006652 -0.059615 2 C -0.004600 0.376818 -0.038183 0.000938 -0.000100 0.000600 3 C 0.000938 -0.038183 0.376818 -0.004600 0.000600 -0.000100 4 C 0.000390 0.000869 -0.008633 0.362288 -0.059615 0.006652 5 C 0.005467 0.000524 0.000309 -0.026899 0.369503 -0.045292 6 C -0.026899 0.000309 0.000524 0.005467 -0.045292 0.369503 7 H 0.573311 0.000387 -0.000025 -0.000007 -0.000159 -0.007308 8 H 0.000387 0.570647 -0.008124 -0.000025 0.000006 -0.000044 9 H -0.000025 -0.008124 0.570647 0.000387 -0.000044 0.000006 10 H -0.000007 -0.000025 0.000387 0.573311 -0.007308 -0.000159 11 H -0.000159 0.000006 -0.000044 -0.007308 0.617439 -0.008001 12 H -0.007308 -0.000044 0.000006 -0.000159 -0.008001 0.617439 13 H -0.000024 0.004827 -0.042358 -0.000780 0.000400 -0.000006 14 H -0.000780 -0.042358 0.004827 -0.000024 -0.000006 0.000400 15 H -0.043162 -0.002768 0.000434 -0.000092 -0.000012 0.005452 16 H -0.000092 0.000434 -0.002768 -0.043162 0.005452 -0.000012 13 14 15 16 1 C 0.000601 -0.007008 0.370661 0.005839 2 C -0.034303 0.382183 -0.013438 -0.006340 3 C 0.382183 -0.034303 -0.006340 -0.013438 4 C -0.007008 0.000601 0.005839 0.370661 5 C -0.002514 0.000449 -0.013401 -0.029618 6 C 0.000449 -0.002514 -0.029618 -0.013401 7 H -0.000024 -0.000780 -0.043162 -0.000092 8 H 0.004827 -0.042358 -0.002768 0.000434 9 H -0.042358 0.004827 0.000434 -0.002768 10 H -0.000780 -0.000024 -0.000092 -0.043162 11 H 0.000400 -0.000006 -0.000012 0.005452 12 H -0.000006 0.000400 0.005452 -0.000012 13 H 0.553313 -0.007935 -0.000001 0.000918 14 H -0.007935 0.553313 0.000918 -0.000001 15 H -0.000001 0.000918 0.564562 0.005142 16 H 0.000918 -0.000001 0.005142 0.564562 Mulliken charges: 1 1 C -0.336896 2 C -0.297538 3 C -0.297538 4 C -0.336896 5 C -0.079701 6 C -0.079701 7 H 0.140274 8 H 0.145315 9 H 0.145315 10 H 0.140274 11 H 0.120485 12 H 0.120485 13 H 0.152237 14 H 0.152237 15 H 0.155824 16 H 0.155824 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040798 2 C 0.000013 3 C 0.000014 4 C -0.040798 5 C 0.040784 6 C 0.040784 APT charges: 1 1 C 0.067055 2 C -0.008308 3 C -0.008307 4 C 0.067056 5 C -0.060639 6 C -0.060639 7 H 0.002116 8 H 0.004295 9 H 0.004295 10 H 0.002116 11 H 0.005110 12 H 0.005110 13 H -0.005160 14 H -0.005160 15 H -0.004470 16 H -0.004470 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.064701 2 C -0.009173 3 C -0.009173 4 C 0.064701 5 C -0.055529 6 C -0.055529 Electronic spatial extent (au): = 615.1412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3945 Y= 0.0000 Z= 0.0065 Tot= 0.3945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6391 YY= -35.6273 ZZ= -36.6994 XY= 0.0000 XZ= 2.5890 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9838 YY= 2.0280 ZZ= 0.9558 XY= 0.0000 XZ= 2.5890 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6363 YYY= 0.0000 ZZZ= 0.1683 XYY= 1.1132 XXY= 0.0000 XXZ= -1.8805 XZZ= 1.1881 YZZ= 0.0000 YYZ= -1.1638 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1547 YYYY= -313.5578 ZZZZ= -102.6122 XXXY= 0.0000 XXXZ= 16.8049 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.7289 ZZZY= 0.0000 XXYY= -122.2776 XXZZ= -82.8093 YYZZ= -71.9616 XXYZ= 0.0000 YYXZ= 4.1409 ZZXY= 0.0000 N-N= 2.239846946576D+02 E-N=-9.900936965647D+02 KE= 2.321594662821D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185302 15.884895 2 O -10.185289 15.882250 3 O -10.180976 15.878642 4 O -10.180385 15.889376 5 O -10.175702 15.876229 6 O -10.175199 15.885938 7 O -0.800268 1.459435 8 O -0.739318 1.504166 9 O -0.710795 1.510882 10 O -0.617144 1.380712 11 O -0.575820 1.289969 12 O -0.514844 1.306520 13 O -0.484997 0.939425 14 O -0.458422 0.945753 15 O -0.421552 1.228821 16 O -0.401235 1.247933 17 O -0.399897 1.130190 18 O -0.361261 1.135868 19 O -0.350045 1.226346 20 O -0.337460 1.174072 21 O -0.335089 0.968376 22 O -0.221099 1.137830 23 O -0.218927 1.196104 24 V -0.008590 1.398206 25 V 0.019580 1.404203 26 V 0.096111 0.931876 27 V 0.109810 0.882112 28 V 0.125112 1.613593 29 V 0.143896 0.879569 30 V 0.146741 1.063284 31 V 0.152172 0.997921 32 V 0.172593 1.036893 33 V 0.203533 1.222031 34 V 0.205525 0.992456 35 V 0.239719 1.091516 36 V 0.250030 1.128857 37 V 0.293470 1.369489 38 V 0.324239 1.238573 39 V 0.364910 1.499039 40 V 0.431826 1.411381 41 V 0.466048 1.532424 42 V 0.504996 1.574792 43 V 0.523907 1.618806 44 V 0.555622 1.879914 45 V 0.577129 1.939634 46 V 0.584251 1.751133 47 V 0.615798 1.783415 48 V 0.627042 2.387905 49 V 0.643081 2.068393 50 V 0.657909 2.211931 51 V 0.672461 1.947556 52 V 0.675421 2.384997 53 V 0.730264 2.463071 54 V 0.745293 2.539934 55 V 0.821019 2.570370 56 V 0.854558 2.813812 57 V 0.864384 2.532400 58 V 0.864605 2.888971 59 V 0.867205 2.865700 60 V 0.884810 2.849888 61 V 0.893861 2.572634 62 V 0.938557 2.742377 63 V 0.954098 2.625989 64 V 0.961270 2.620709 65 V 0.989693 2.655337 66 V 1.007551 2.267307 67 V 1.059677 2.316139 68 V 1.070454 2.305163 69 V 1.111777 2.483206 70 V 1.160850 2.262836 71 V 1.232163 2.332413 72 V 1.288557 2.253105 73 V 1.386709 2.461843 74 V 1.397938 2.553838 75 V 1.495508 2.678739 76 V 1.529726 2.643665 77 V 1.609260 2.800331 78 V 1.612277 2.739841 79 V 1.739620 2.933849 80 V 1.765020 2.937622 81 V 1.829709 3.011952 82 V 1.921800 3.075659 83 V 1.932297 3.255227 84 V 1.961021 3.111253 85 V 1.975780 3.274231 86 V 1.992854 3.312946 87 V 2.035618 3.415002 88 V 2.053448 3.288664 89 V 2.090315 3.447400 90 V 2.130536 3.536775 91 V 2.195246 3.547665 92 V 2.197760 3.484833 93 V 2.251994 3.599155 94 V 2.277849 3.511772 95 V 2.278315 3.519838 96 V 2.431917 3.691518 97 V 2.528537 4.115058 98 V 2.576587 4.024109 99 V 2.604606 4.394943 100 V 2.609235 3.965070 101 V 2.671218 4.158292 102 V 2.700702 4.543535 103 V 2.870224 4.727215 104 V 3.049987 4.809232 105 V 4.120134 10.153630 106 V 4.228971 10.370506 107 V 4.279259 10.129193 108 V 4.287405 10.294590 109 V 4.432527 10.396465 110 V 4.536952 10.242976 Total kinetic energy from orbitals= 2.321594662821D+02 Exact polarizability: 76.077 0.000 80.741 6.781 0.000 50.529 Approx polarizability: 130.591 0.000 137.832 12.363 0.000 74.230 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -526.7299 -9.9211 -2.0622 -0.0006 0.0003 0.0005 Low frequencies --- 7.5620 136.1283 201.5057 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9326631 3.1362035 0.8393882 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -526.7299 136.1274 201.5046 Red. masses -- 8.2208 2.2119 3.8191 Frc consts -- 1.3438 0.0241 0.0914 IR Inten -- 5.7969 0.7832 0.9359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.36 -0.12 0.11 -0.10 -0.07 -0.05 0.21 0.11 -0.11 2 6 0.38 0.10 -0.12 0.09 0.05 0.16 -0.06 -0.16 0.13 3 6 0.38 -0.10 -0.12 -0.09 0.05 -0.16 0.06 -0.16 -0.13 4 6 -0.36 0.12 0.11 0.10 -0.07 0.05 -0.21 0.11 0.11 5 6 -0.01 0.07 0.02 0.03 0.02 0.04 -0.09 0.05 0.06 6 6 -0.01 -0.07 0.02 -0.03 0.02 -0.04 0.09 0.05 -0.06 7 1 -0.24 -0.10 0.06 -0.11 -0.06 -0.13 0.30 0.12 -0.16 8 1 -0.09 -0.05 0.06 0.06 0.30 0.34 -0.04 -0.01 0.22 9 1 -0.09 0.05 0.06 -0.06 0.30 -0.34 0.04 -0.01 -0.22 10 1 -0.24 0.10 0.06 0.11 -0.06 0.13 -0.30 0.12 0.16 11 1 0.09 -0.01 -0.09 0.04 0.09 0.08 -0.20 0.04 0.13 12 1 0.09 0.01 -0.09 -0.04 0.09 -0.08 0.20 0.04 -0.13 13 1 -0.12 0.04 0.02 -0.20 -0.19 -0.29 -0.09 -0.29 -0.19 14 1 -0.12 -0.04 0.02 0.20 -0.19 0.29 0.09 -0.29 0.19 15 1 0.18 0.04 -0.14 -0.10 -0.13 -0.02 -0.01 0.05 -0.01 16 1 0.18 -0.04 -0.14 0.10 -0.13 0.02 0.01 0.05 0.01 4 5 6 A A A Frequencies -- 283.8480 375.0116 405.1694 Red. masses -- 2.7344 2.5516 2.9194 Frc consts -- 0.1298 0.2114 0.2824 IR Inten -- 0.3238 0.1111 2.3187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.16 0.02 0.22 0.03 0.04 0.04 -0.03 2 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 0.25 -0.10 -0.07 3 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 -0.25 -0.10 0.07 4 6 -0.05 -0.04 0.16 0.02 -0.22 0.03 -0.04 0.04 0.03 5 6 0.16 0.00 -0.09 -0.10 0.00 -0.05 0.02 0.06 -0.05 6 6 0.16 0.00 -0.09 -0.10 0.00 -0.05 -0.02 0.06 0.05 7 1 -0.04 0.03 0.27 0.06 0.20 0.33 -0.12 0.03 0.07 8 1 0.01 0.00 -0.14 0.04 -0.01 0.01 0.31 -0.04 -0.06 9 1 0.01 0.00 -0.14 0.04 0.01 0.01 -0.31 -0.04 0.06 10 1 -0.04 -0.03 0.27 0.06 -0.20 0.33 0.12 0.03 -0.07 11 1 0.37 0.03 -0.22 -0.15 0.12 0.06 0.14 0.02 -0.16 12 1 0.37 -0.03 -0.22 -0.15 -0.12 0.06 -0.14 0.02 0.16 13 1 -0.27 0.00 -0.05 0.10 0.01 -0.01 -0.35 -0.09 0.09 14 1 -0.27 0.00 -0.05 0.10 -0.01 -0.01 0.35 -0.09 -0.09 15 1 -0.14 0.14 0.16 0.00 0.47 -0.06 0.28 0.09 -0.13 16 1 -0.14 -0.14 0.16 0.00 -0.47 -0.06 -0.28 0.09 0.13 7 8 9 A A A Frequencies -- 491.0173 590.0359 626.7288 Red. masses -- 2.5058 1.9945 1.0930 Frc consts -- 0.3560 0.4091 0.2530 IR Inten -- 0.6435 0.0112 1.6368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 0.09 -0.03 0.07 -0.06 0.00 0.00 -0.02 2 6 0.09 -0.03 -0.05 0.00 0.00 0.00 0.03 0.00 0.05 3 6 -0.09 -0.03 0.05 0.00 0.00 0.00 0.03 0.00 0.05 4 6 0.08 0.02 -0.09 0.03 0.07 0.06 0.00 0.00 -0.02 5 6 -0.14 0.00 0.14 0.10 -0.11 0.11 -0.02 0.00 -0.01 6 6 0.14 0.00 -0.14 -0.10 -0.11 -0.11 -0.02 0.00 -0.01 7 1 0.06 0.03 0.09 0.13 0.04 0.33 0.02 0.01 -0.06 8 1 0.08 -0.06 -0.07 -0.03 0.01 0.02 0.45 -0.06 -0.25 9 1 -0.08 -0.06 0.07 0.03 0.01 -0.02 0.45 0.06 -0.25 10 1 -0.06 0.03 -0.09 -0.13 0.04 -0.33 0.02 -0.01 -0.06 11 1 -0.40 0.04 0.34 0.21 -0.02 0.10 -0.04 0.01 0.00 12 1 0.40 0.04 -0.34 -0.21 -0.02 -0.10 -0.04 -0.01 0.00 13 1 -0.03 0.00 0.06 -0.03 0.00 0.00 -0.47 -0.06 0.07 14 1 0.03 0.00 -0.06 0.03 0.00 0.00 -0.47 0.06 0.07 15 1 -0.31 0.09 0.14 -0.07 0.48 -0.21 -0.02 -0.03 0.00 16 1 0.31 0.09 -0.14 0.07 0.48 0.21 -0.02 0.03 0.00 10 11 12 A A A Frequencies -- 695.9826 782.3071 814.9436 Red. masses -- 1.2105 1.5038 1.1189 Frc consts -- 0.3455 0.5422 0.4378 IR Inten -- 24.0367 0.4994 0.1780 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 -0.01 0.04 0.02 0.00 -0.01 0.03 2 6 0.02 0.00 -0.02 0.04 -0.01 -0.01 0.02 -0.04 -0.02 3 6 0.02 0.00 -0.02 -0.04 -0.01 0.01 0.02 0.04 -0.02 4 6 0.00 -0.04 0.01 0.01 0.04 -0.02 0.00 0.01 0.03 5 6 -0.07 0.00 0.04 0.12 -0.03 -0.06 -0.02 -0.03 -0.01 6 6 -0.07 0.00 0.04 -0.12 -0.03 0.06 -0.02 0.03 -0.01 7 1 0.32 0.09 -0.28 0.43 0.10 -0.31 -0.28 -0.03 0.06 8 1 -0.02 -0.01 0.00 0.10 -0.01 -0.05 0.33 0.13 -0.09 9 1 -0.02 0.01 0.00 -0.10 -0.01 0.05 0.33 -0.13 -0.09 10 1 0.32 -0.09 -0.28 -0.43 0.10 0.31 -0.28 0.03 0.06 11 1 0.37 -0.05 -0.29 -0.12 0.02 0.14 -0.03 -0.02 0.00 12 1 0.37 0.05 -0.29 0.12 0.02 -0.14 -0.03 0.02 0.00 13 1 0.02 0.00 -0.01 -0.02 0.01 0.03 0.34 0.05 -0.06 14 1 0.02 0.00 -0.01 0.02 0.01 -0.03 0.34 -0.05 -0.06 15 1 -0.19 -0.11 0.14 -0.30 -0.13 0.18 -0.31 -0.15 0.19 16 1 -0.19 0.11 0.14 0.30 -0.13 -0.18 -0.31 0.15 0.19 13 14 15 A A A Frequencies -- 856.5849 911.2782 949.9757 Red. masses -- 1.0294 1.1525 1.3726 Frc consts -- 0.4450 0.5639 0.7298 IR Inten -- 0.2568 14.1528 17.3423 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 -0.09 -0.03 2 6 -0.01 0.01 -0.03 0.07 0.01 -0.02 -0.02 -0.01 0.01 3 6 -0.01 -0.01 -0.03 -0.07 0.01 0.02 -0.02 0.01 0.01 4 6 0.00 0.00 0.00 0.03 0.00 -0.01 0.03 0.09 -0.03 5 6 0.00 0.01 0.00 -0.02 0.00 0.01 -0.06 0.06 0.03 6 6 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.06 -0.06 0.03 7 1 0.08 0.01 -0.03 0.27 0.04 -0.16 0.07 -0.13 0.42 8 1 0.13 0.43 0.18 -0.35 -0.11 0.14 0.14 0.04 -0.05 9 1 0.13 -0.43 0.18 0.35 -0.11 -0.14 0.14 -0.04 -0.05 10 1 0.08 -0.01 -0.03 -0.27 0.04 0.16 0.07 0.13 0.42 11 1 0.00 0.01 0.00 0.03 -0.03 -0.05 0.23 -0.10 -0.27 12 1 0.00 -0.01 0.00 -0.03 -0.03 0.05 0.23 0.10 -0.27 13 1 -0.08 0.43 0.24 0.35 -0.12 -0.11 0.10 -0.04 -0.03 14 1 -0.08 -0.43 0.24 -0.35 -0.12 0.11 0.10 0.04 -0.03 15 1 0.07 0.02 -0.04 0.26 0.05 -0.12 0.04 0.28 -0.18 16 1 0.07 -0.02 -0.04 -0.26 0.05 0.12 0.04 -0.28 -0.18 16 17 18 A A A Frequencies -- 971.3317 984.0116 994.3553 Red. masses -- 1.2904 1.3082 1.1404 Frc consts -- 0.7173 0.7463 0.6644 IR Inten -- 0.1085 2.7765 1.9472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.05 -0.06 0.00 0.04 0.04 0.01 -0.02 2 6 0.00 0.00 -0.01 -0.05 -0.02 0.04 0.05 0.01 0.04 3 6 0.00 0.00 -0.01 0.05 -0.02 -0.04 -0.05 0.01 -0.04 4 6 -0.01 0.07 0.05 0.06 0.00 -0.04 -0.04 0.01 0.02 5 6 0.00 0.05 -0.06 -0.04 0.01 0.05 0.00 -0.01 0.01 6 6 0.00 -0.05 -0.06 0.04 0.01 -0.05 0.00 -0.01 -0.01 7 1 0.55 -0.03 -0.01 0.32 0.04 -0.19 -0.15 -0.01 0.06 8 1 0.06 0.01 -0.03 0.39 0.06 -0.17 0.27 -0.06 -0.15 9 1 0.06 -0.01 -0.03 -0.39 0.06 0.17 -0.27 -0.06 0.15 10 1 0.55 0.03 -0.01 -0.32 0.04 0.19 0.15 -0.01 -0.06 11 1 -0.30 0.07 0.16 0.26 -0.04 -0.19 0.11 0.01 -0.06 12 1 -0.30 -0.07 0.16 -0.26 -0.04 0.19 -0.11 0.01 0.06 13 1 0.11 -0.04 -0.05 -0.04 0.07 0.03 0.54 -0.01 -0.12 14 1 0.11 0.04 -0.05 0.04 0.07 -0.03 -0.54 -0.01 0.12 15 1 -0.19 0.07 0.07 0.20 0.02 -0.07 -0.19 -0.05 0.08 16 1 -0.19 -0.07 0.07 -0.20 0.02 0.07 0.19 -0.05 -0.08 19 20 21 A A A Frequencies -- 1012.2395 1016.8686 1110.0377 Red. masses -- 1.1872 1.1260 1.6473 Frc consts -- 0.7167 0.6860 1.1959 IR Inten -- 27.6005 5.1381 1.5838 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.03 0.02 0.02 0.00 0.07 -0.03 0.05 2 6 0.05 0.00 -0.02 0.02 0.00 -0.03 0.01 -0.01 0.00 3 6 0.05 0.00 -0.02 -0.02 0.00 0.03 0.01 0.01 0.00 4 6 0.06 0.02 -0.03 -0.02 0.02 0.00 0.07 0.03 0.05 5 6 -0.01 0.01 0.01 -0.04 -0.01 0.04 -0.08 0.10 -0.07 6 6 -0.01 -0.01 0.01 0.04 -0.01 -0.04 -0.08 -0.10 -0.07 7 1 -0.08 -0.06 0.19 0.00 0.03 -0.08 -0.15 -0.05 0.02 8 1 -0.28 -0.09 0.11 -0.22 -0.02 0.10 -0.07 -0.03 0.03 9 1 -0.28 0.09 0.11 0.22 -0.02 -0.10 -0.07 0.03 0.03 10 1 -0.08 0.06 0.19 0.00 0.03 0.08 -0.15 0.05 0.02 11 1 -0.08 -0.06 0.01 0.39 -0.08 -0.30 0.16 0.55 0.04 12 1 -0.08 0.06 0.01 -0.39 -0.08 0.30 0.16 -0.55 0.04 13 1 -0.30 0.13 0.09 -0.13 -0.02 0.03 -0.05 0.03 0.02 14 1 -0.30 -0.13 0.09 0.13 -0.02 -0.03 -0.05 -0.03 0.02 15 1 -0.45 0.01 0.14 -0.34 -0.11 0.18 0.19 -0.25 0.10 16 1 -0.45 -0.01 0.14 0.34 -0.11 -0.18 0.19 0.25 0.10 22 23 24 A A A Frequencies -- 1114.4022 1255.9518 1260.3064 Red. masses -- 1.5289 1.4096 1.7983 Frc consts -- 1.1187 1.3101 1.6829 IR Inten -- 0.4877 0.0463 0.1207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.00 0.02 0.00 0.02 0.00 0.02 -0.05 2 6 0.00 0.00 0.00 -0.04 0.00 -0.12 -0.02 0.17 0.00 3 6 0.00 0.00 0.00 0.04 0.00 0.12 -0.02 -0.17 0.00 4 6 0.03 0.12 0.00 -0.02 0.00 -0.02 0.00 -0.02 -0.05 5 6 0.02 -0.08 0.05 0.01 0.00 0.02 0.04 0.04 0.04 6 6 -0.02 -0.08 -0.05 -0.01 0.00 -0.02 0.04 -0.04 0.04 7 1 -0.38 0.13 -0.31 -0.01 0.00 0.01 -0.07 0.02 -0.02 8 1 0.01 0.01 0.00 0.14 0.45 0.08 0.07 0.36 0.06 9 1 -0.01 0.01 0.00 -0.14 0.45 -0.08 0.07 -0.36 0.06 10 1 0.38 0.13 0.31 0.01 0.00 -0.01 -0.07 -0.02 -0.02 11 1 -0.13 -0.32 -0.01 0.06 0.10 0.06 0.09 0.26 0.15 12 1 0.13 -0.32 0.01 -0.06 0.10 -0.06 0.09 -0.26 0.15 13 1 -0.01 0.00 0.00 0.09 -0.44 -0.15 0.00 -0.37 -0.10 14 1 0.01 0.00 0.00 -0.09 -0.44 0.15 0.00 0.37 -0.10 15 1 0.23 -0.21 0.03 0.04 -0.07 0.04 -0.27 0.08 0.01 16 1 -0.23 -0.21 -0.03 -0.04 -0.07 -0.04 -0.27 -0.08 0.01 25 26 27 A A A Frequencies -- 1280.9971 1326.6253 1454.2470 Red. masses -- 1.4688 1.5003 1.2165 Frc consts -- 1.4200 1.5557 1.5158 IR Inten -- 0.2663 1.5367 0.8157 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.09 -0.06 0.00 -0.06 -0.01 0.00 -0.02 2 6 0.01 0.00 0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 -0.03 -0.01 0.09 0.00 0.00 0.00 0.00 4 6 -0.06 0.00 -0.09 -0.06 0.00 -0.06 0.01 0.00 0.02 5 6 0.05 -0.02 0.08 0.05 0.01 0.06 0.05 0.06 0.05 6 6 -0.05 -0.02 -0.08 0.05 -0.01 0.06 -0.05 0.06 -0.05 7 1 -0.05 -0.01 0.04 0.03 0.02 -0.08 0.20 -0.05 0.40 8 1 -0.08 -0.13 0.00 0.05 -0.20 -0.09 -0.01 0.00 0.00 9 1 0.08 -0.13 0.00 0.05 0.20 -0.09 0.01 0.00 0.00 10 1 0.05 -0.01 -0.04 0.03 -0.02 -0.08 -0.20 -0.05 -0.40 11 1 0.23 0.42 0.24 0.21 0.41 0.22 -0.11 -0.34 -0.09 12 1 -0.23 0.42 -0.24 0.21 -0.41 0.22 0.11 -0.34 0.09 13 1 -0.02 0.10 0.03 0.08 0.21 0.05 0.01 0.01 0.00 14 1 0.02 0.10 -0.03 0.08 -0.21 0.05 -0.01 0.01 0.00 15 1 0.25 -0.27 0.14 -0.19 0.23 -0.11 0.10 -0.36 0.10 16 1 -0.25 -0.27 -0.14 -0.19 -0.23 -0.11 -0.10 -0.36 -0.10 28 29 30 A A A Frequencies -- 1492.8216 1513.9519 1567.6649 Red. masses -- 1.1082 1.6245 1.4397 Frc consts -- 1.4550 2.1938 2.0846 IR Inten -- 1.1845 6.8900 2.5898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.01 0.04 0.03 -0.05 0.05 2 6 -0.01 0.07 0.00 -0.02 0.01 0.00 0.02 -0.10 -0.01 3 6 0.01 0.07 0.00 -0.02 -0.01 0.00 0.02 0.10 -0.01 4 6 0.00 0.00 0.00 0.03 -0.01 0.04 0.03 0.05 0.05 5 6 0.00 0.00 0.00 0.02 0.16 0.01 -0.02 -0.05 -0.02 6 6 0.00 0.00 0.00 0.02 -0.16 0.01 -0.02 0.05 -0.02 7 1 0.00 0.00 0.00 -0.27 0.05 -0.41 -0.09 -0.02 -0.25 8 1 0.02 -0.38 -0.31 0.02 -0.10 -0.09 -0.03 0.27 0.27 9 1 -0.02 -0.38 0.31 0.02 0.10 -0.09 -0.03 -0.27 0.27 10 1 0.00 0.00 0.00 -0.27 -0.05 -0.41 -0.09 0.02 -0.25 11 1 0.00 -0.01 0.00 -0.15 -0.22 -0.13 0.04 0.06 0.01 12 1 0.00 -0.01 0.00 -0.15 0.22 -0.13 0.04 -0.06 0.01 13 1 -0.19 -0.40 -0.24 0.08 0.10 0.06 -0.18 -0.27 -0.20 14 1 0.19 -0.40 0.24 0.08 -0.10 0.06 -0.18 0.27 -0.20 15 1 -0.01 0.00 0.00 -0.08 0.30 -0.05 -0.03 0.32 -0.08 16 1 0.01 0.00 0.00 -0.08 -0.30 -0.05 -0.03 -0.32 -0.08 31 32 33 A A A Frequencies -- 1612.9367 1616.7408 3152.4141 Red. masses -- 2.4757 2.3696 1.0816 Frc consts -- 3.7947 3.6493 6.3328 IR Inten -- 1.3014 0.6293 4.0096 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.08 -0.06 0.10 -0.10 0.10 0.00 -0.01 0.00 2 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 -0.08 -0.06 -0.10 -0.10 -0.10 0.00 -0.01 0.00 5 6 0.06 0.16 0.04 0.11 0.10 0.11 -0.03 0.03 -0.04 6 6 0.06 -0.16 0.04 -0.11 0.10 -0.11 0.03 0.03 0.04 7 1 0.07 0.06 0.21 -0.16 -0.08 -0.33 -0.01 0.20 0.02 8 1 0.04 0.22 0.24 -0.01 0.00 0.01 0.02 -0.02 0.03 9 1 0.04 -0.22 0.24 0.01 0.00 -0.01 -0.02 -0.02 -0.03 10 1 0.07 -0.06 0.21 0.16 -0.08 0.33 0.01 0.20 -0.02 11 1 -0.10 -0.14 -0.05 -0.09 -0.37 -0.04 0.34 -0.31 0.49 12 1 -0.10 0.14 -0.05 0.09 -0.37 0.04 -0.34 -0.31 -0.49 13 1 -0.12 -0.22 -0.21 0.01 0.00 0.00 0.00 -0.01 0.02 14 1 -0.12 0.22 -0.21 -0.01 0.00 0.00 0.00 -0.01 -0.02 15 1 0.06 -0.35 0.07 -0.06 0.38 -0.03 -0.02 -0.03 -0.06 16 1 0.06 0.35 0.07 0.06 0.38 0.03 0.02 -0.03 0.06 34 35 36 A A A Frequencies -- 3161.9342 3162.8153 3170.0878 Red. masses -- 1.0534 1.0647 1.0617 Frc consts -- 6.2049 6.2754 6.2863 IR Inten -- 3.0079 23.4160 26.8827 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 -0.03 0.02 0.02 -0.03 0.03 2 6 -0.02 0.04 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 3 6 0.02 0.04 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 4 6 -0.01 -0.01 -0.01 0.01 0.03 0.02 -0.02 -0.03 -0.03 5 6 0.01 0.00 0.01 0.02 -0.02 0.02 0.01 0.00 0.01 6 6 -0.01 0.00 -0.01 0.02 0.02 0.02 -0.01 0.00 -0.01 7 1 -0.01 0.15 0.02 -0.02 0.48 0.06 -0.02 0.51 0.06 8 1 0.24 -0.26 0.41 0.03 -0.04 0.06 -0.08 0.09 -0.13 9 1 -0.24 -0.26 -0.41 0.03 0.04 0.06 0.08 0.09 0.13 10 1 0.01 0.15 -0.02 -0.02 -0.48 0.06 0.02 0.51 -0.06 11 1 -0.05 0.05 -0.07 -0.19 0.18 -0.28 -0.08 0.07 -0.12 12 1 0.05 0.05 0.07 -0.19 -0.18 -0.28 0.08 0.07 0.12 13 1 0.05 -0.19 0.34 -0.01 0.03 -0.05 -0.02 0.07 -0.12 14 1 -0.05 -0.19 -0.34 -0.01 -0.03 -0.05 0.02 0.07 0.12 15 1 -0.04 -0.05 -0.13 -0.10 -0.12 -0.29 -0.12 -0.15 -0.35 16 1 0.04 -0.05 0.13 -0.10 0.12 -0.29 0.12 -0.15 0.35 37 38 39 A A A Frequencies -- 3174.0942 3177.1125 3238.6360 Red. masses -- 1.0664 1.0830 1.1144 Frc consts -- 6.3303 6.4409 6.8869 IR Inten -- 10.4243 7.5535 1.0441 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 -0.02 -0.02 2 6 -0.02 0.05 0.00 0.00 -0.01 0.00 0.02 0.01 0.06 3 6 -0.02 -0.05 0.00 0.00 0.01 0.00 -0.02 0.01 -0.06 4 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 -0.02 0.02 5 6 -0.01 0.01 -0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 6 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 -0.01 0.28 0.03 -0.01 0.16 0.01 8 1 0.24 -0.26 0.40 -0.06 0.07 -0.10 -0.17 0.19 -0.27 9 1 0.24 0.26 0.40 -0.06 -0.07 -0.10 0.17 0.19 0.27 10 1 0.00 0.01 0.00 -0.01 -0.28 0.03 0.01 0.16 -0.01 11 1 0.09 -0.09 0.14 0.28 -0.26 0.40 -0.01 0.01 -0.02 12 1 0.09 0.09 0.14 0.28 0.26 0.40 0.01 0.01 0.02 13 1 -0.05 0.20 -0.36 0.01 -0.05 0.10 0.06 -0.27 0.46 14 1 -0.05 -0.20 -0.36 0.01 0.05 0.10 -0.06 -0.27 -0.46 15 1 -0.01 -0.02 -0.04 -0.09 -0.11 -0.26 0.06 0.07 0.17 16 1 -0.01 0.02 -0.04 -0.09 0.11 -0.26 -0.06 0.07 -0.17 40 41 42 A A A Frequencies -- 3244.4434 3246.8088 3262.9289 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9112 6.9192 7.0055 IR Inten -- 8.1449 15.9372 22.3090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.04 -0.01 -0.05 -0.04 0.00 0.01 0.01 2 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 0.01 0.07 3 6 0.00 0.00 0.01 0.01 0.00 0.02 0.02 -0.01 0.07 4 6 -0.01 0.05 -0.04 0.01 -0.05 0.04 0.00 -0.01 0.01 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.42 0.04 -0.02 0.38 0.03 0.00 -0.05 0.00 8 1 -0.02 0.02 -0.02 0.07 -0.08 0.12 -0.19 0.22 -0.31 9 1 -0.02 -0.02 -0.02 -0.07 -0.08 -0.12 -0.19 -0.22 -0.31 10 1 -0.03 -0.42 0.04 0.02 0.38 -0.03 0.00 0.05 0.00 11 1 0.04 -0.04 0.06 -0.03 0.03 -0.05 0.00 0.00 -0.01 12 1 0.04 0.04 0.06 0.03 0.03 0.05 0.00 0.00 -0.01 13 1 -0.01 0.04 -0.07 -0.02 0.10 -0.17 -0.06 0.28 -0.48 14 1 -0.01 -0.04 -0.07 0.02 0.10 0.17 -0.06 -0.28 -0.48 15 1 0.17 0.19 0.48 0.16 0.18 0.47 -0.02 -0.02 -0.06 16 1 0.17 -0.19 0.48 -0.16 0.18 -0.47 -0.02 0.02 -0.06 ------------------- - 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.79347 521.86267 800.10769 X 0.99977 0.00000 0.02153 Y 0.00000 1.00000 0.00000 Z -0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20831 0.16597 0.10825 Rotational constants (GHZ): 4.34048 3.45827 2.25562 1 imaginary frequencies ignored. Zero-point vibrational energy 369031.7 (Joules/Mol) 88.20069 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.86 289.92 408.39 539.56 582.95 (Kelvin) 706.46 848.93 901.72 1001.36 1125.56 1172.52 1232.43 1311.12 1366.80 1397.53 1415.77 1430.65 1456.39 1463.05 1597.09 1603.37 1807.03 1813.30 1843.07 1908.72 2092.33 2147.83 2178.24 2255.52 2320.65 2326.13 4535.62 4549.31 4550.58 4561.04 4566.81 4571.15 4659.67 4668.02 4671.43 4694.62 Zero-point correction= 0.140557 (Hartree/Particle) Thermal correction to Energy= 0.146979 Thermal correction to Enthalpy= 0.147923 Thermal correction to Gibbs Free Energy= 0.110984 Sum of electronic and zero-point Energies= -234.403329 Sum of electronic and thermal Energies= -234.396907 Sum of electronic and thermal Enthalpies= -234.395963 Sum of electronic and thermal Free Energies= -234.432902 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.230 24.806 77.745 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.453 18.845 11.962 Vibration 1 0.614 1.917 2.858 Vibration 2 0.638 1.838 2.119 Vibration 3 0.682 1.704 1.510 Vibration 4 0.746 1.523 1.059 Vibration 5 0.770 1.459 0.944 Vibration 6 0.847 1.270 0.681 Vibration 7 0.947 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.893801D-51 -51.048759 -117.544112 Total V=0 0.400607D+14 13.602718 31.321417 Vib (Bot) 0.205025D-63 -63.688194 -146.647486 Vib (Bot) 1 0.149526D+01 0.174715 0.402297 Vib (Bot) 2 0.988962D+00 -0.004821 -0.011100 Vib (Bot) 3 0.675958D+00 -0.170080 -0.391624 Vib (Bot) 4 0.483808D+00 -0.315327 -0.726067 Vib (Bot) 5 0.438235D+00 -0.358293 -0.825000 Vib (Bot) 6 0.337379D+00 -0.471883 -1.086550 Vib (Bot) 7 0.255659D+00 -0.592339 -1.363911 Vib (V=0) 0.918932D+01 0.963283 2.218042 Vib (V=0) 1 0.207664D+01 0.317361 0.730750 Vib (V=0) 2 0.160817D+01 0.206332 0.475098 Vib (V=0) 3 0.134079D+01 0.127359 0.293255 Vib (V=0) 4 0.119575D+01 0.077641 0.178775 Vib (V=0) 5 0.116487D+01 0.066277 0.152608 Vib (V=0) 6 0.110318D+01 0.042646 0.098196 Vib (V=0) 7 0.106157D+01 0.025949 0.059749 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149155D+06 5.173638 11.912741 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002997 0.000000978 -0.000000459 2 6 -0.000002459 -0.000001722 -0.000000071 3 6 -0.000002568 0.000001626 -0.000000121 4 6 0.000002952 -0.000000926 -0.000000463 5 6 -0.000000276 0.000000051 -0.000000162 6 6 -0.000000282 -0.000000056 -0.000000184 7 1 0.000000068 -0.000001627 0.000000039 8 1 0.000000917 -0.000000776 0.000000641 9 1 0.000000913 0.000000850 0.000000763 10 1 0.000000084 0.000001637 0.000000022 11 1 -0.000000834 0.000000527 -0.000000379 12 1 -0.000000837 -0.000000517 -0.000000387 13 1 0.000000519 0.000000511 -0.000001632 14 1 0.000000520 -0.000000507 -0.000001640 15 1 -0.000000891 -0.000000023 0.000002062 16 1 -0.000000822 -0.000000028 0.000001970 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002997 RMS 0.000001173 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002719 RMS 0.000000663 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 --- -0.02974 0.00162 0.00553 0.00687 0.01248 Eigenvalues --- 0.01438 0.01591 0.01669 0.01861 0.01891 Eigenvalues --- 0.02064 0.02215 0.02311 0.02590 0.02913 Eigenvalues --- 0.03759 0.04764 0.04857 0.05546 0.06270 Eigenvalues --- 0.06664 0.07543 0.08490 0.09924 0.11128 Eigenvalues --- 0.12424 0.12669 0.15893 0.30496 0.31844 Eigenvalues --- 0.33997 0.35261 0.35412 0.35984 0.36076 Eigenvalues --- 0.36107 0.36492 0.36651 0.36966 0.45350 Eigenvalues --- 0.45531 0.50082 Eigenvectors required to have negative eigenvalues: R9 R1 D42 D11 D43 1 0.56123 0.51416 0.22808 -0.19362 0.19215 A34 D12 D21 D24 R8 1 0.16532 -0.16196 0.15764 -0.15273 0.14790 Angle between quadratic step and forces= 88.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29362 0.00000 0.00000 0.00005 0.00005 4.29368 R2 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R3 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R4 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R5 2.61929 0.00000 0.00000 0.00000 0.00000 2.61928 R6 2.05277 0.00000 0.00000 0.00000 0.00000 2.05278 R7 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R8 4.58155 0.00000 0.00000 0.00007 0.00007 4.58163 R9 4.29363 0.00000 0.00000 0.00005 0.00005 4.29368 R10 2.05277 0.00000 0.00000 0.00000 0.00000 2.05278 R11 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R12 4.58156 0.00000 0.00000 0.00007 0.00007 4.58163 R13 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R14 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R15 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R16 2.65925 0.00000 0.00000 0.00001 0.00001 2.65926 R17 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R18 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R19 4.49679 0.00000 0.00000 0.00005 0.00005 4.49684 A1 1.78473 0.00000 0.00000 -0.00001 -0.00001 1.78472 A2 1.82348 0.00000 0.00000 0.00000 0.00000 1.82348 A3 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A4 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A5 1.99834 0.00000 0.00000 0.00000 0.00000 1.99834 A6 1.90444 0.00000 0.00000 0.00000 0.00000 1.90444 A7 1.58447 0.00000 0.00000 -0.00001 -0.00001 1.58446 A8 1.59398 0.00000 0.00000 0.00000 0.00000 1.59399 A9 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A10 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A11 1.72607 0.00000 0.00000 0.00000 0.00000 1.72607 A12 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 A13 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A14 1.90444 0.00000 0.00000 0.00000 0.00000 1.90444 A15 2.09393 0.00000 0.00000 0.00000 0.00000 2.09393 A16 2.09534 0.00000 0.00000 0.00000 0.00000 2.09534 A17 1.72607 0.00000 0.00000 0.00000 0.00000 1.72607 A18 1.58447 0.00000 0.00000 -0.00001 -0.00001 1.58446 A19 1.59398 0.00000 0.00000 0.00000 0.00000 1.59399 A20 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 A21 1.30266 0.00000 0.00000 -0.00001 -0.00001 1.30265 A22 2.04184 0.00000 0.00000 0.00000 0.00000 2.04184 A23 1.78473 0.00000 0.00000 -0.00001 -0.00001 1.78472 A24 1.82348 0.00000 0.00000 0.00000 0.00000 1.82348 A25 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A26 2.10576 0.00000 0.00000 0.00000 0.00000 2.10576 A27 1.99834 0.00000 0.00000 0.00000 0.00000 1.99834 A28 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A29 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 A30 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 A31 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A32 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 A33 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 A34 1.48781 0.00000 0.00000 -0.00001 -0.00001 1.48780 D1 0.86361 0.00000 0.00000 0.00000 0.00000 0.86361 D2 2.99719 0.00000 0.00000 0.00000 0.00000 2.99719 D3 -1.27552 0.00000 0.00000 0.00000 0.00000 -1.27552 D4 3.05942 0.00000 0.00000 0.00000 0.00000 3.05942 D5 -1.09019 0.00000 0.00000 0.00000 0.00000 -1.09019 D6 0.92029 0.00000 0.00000 0.00000 0.00000 0.92029 D7 -1.01077 0.00000 0.00000 -0.00001 -0.00001 -1.01078 D8 1.89114 0.00000 0.00000 -0.00001 -0.00001 1.89114 D9 -3.01625 0.00000 0.00000 0.00000 0.00000 -3.01625 D10 -0.11434 0.00000 0.00000 0.00000 0.00000 -0.11434 D11 0.57783 0.00000 0.00000 0.00000 0.00000 0.57783 D12 -2.80344 0.00000 0.00000 0.00000 0.00000 -2.80344 D13 -2.13089 0.00000 0.00000 0.00001 0.00001 -2.13088 D14 1.43967 0.00000 0.00000 0.00001 0.00001 1.43968 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 1.78913 0.00000 0.00000 -0.00002 -0.00002 1.78911 D17 -1.80174 0.00000 0.00000 0.00000 0.00000 -1.80174 D18 0.43941 0.00000 0.00000 -0.00001 -0.00001 0.43941 D19 -1.78913 0.00000 0.00000 0.00002 0.00002 -1.78911 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 2.69232 0.00000 0.00000 0.00001 0.00001 2.69233 D22 -1.34971 0.00000 0.00000 0.00001 0.00001 -1.34970 D23 1.80174 0.00000 0.00000 0.00000 0.00000 1.80174 D24 -2.69232 0.00000 0.00000 -0.00002 -0.00002 -2.69233 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.24115 0.00000 0.00000 0.00000 0.00000 2.24115 D27 -0.43941 0.00000 0.00000 0.00001 0.00001 -0.43941 D28 1.34972 0.00000 0.00000 -0.00001 -0.00001 1.34970 D29 -2.24115 0.00000 0.00000 0.00000 0.00000 -2.24115 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.19510 0.00000 0.00000 0.00000 0.00000 -2.19509 D32 -0.86361 0.00000 0.00000 0.00000 0.00000 -0.86361 D33 -3.05942 0.00000 0.00000 0.00000 0.00000 -3.05942 D34 -2.99719 0.00000 0.00000 0.00000 0.00000 -2.99719 D35 1.09019 0.00000 0.00000 0.00000 0.00000 1.09019 D36 1.27552 0.00000 0.00000 0.00000 0.00000 1.27552 D37 -0.92029 0.00000 0.00000 0.00000 0.00000 -0.92029 D38 1.01077 0.00000 0.00000 0.00001 0.00001 1.01078 D39 -1.89114 0.00000 0.00000 0.00001 0.00001 -1.89114 D40 3.01625 0.00000 0.00000 0.00000 0.00000 3.01625 D41 0.11434 0.00000 0.00000 0.00000 0.00000 0.11434 D42 -0.57784 0.00000 0.00000 0.00000 0.00000 -0.57783 D43 2.80344 0.00000 0.00000 0.00000 0.00000 2.80344 D44 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D45 -2.90362 0.00000 0.00000 0.00000 0.00000 -2.90362 D46 2.90362 0.00000 0.00000 0.00000 0.00000 2.90362 D47 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000029 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-9.747956D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.2721 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3831 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0873 -DE/DX = 0.0 ! ! R4 R(1,15) 1.084 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3861 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0863 -DE/DX = 0.0 ! ! R7 R(2,14) 1.0842 -DE/DX = 0.0 ! ! R8 R(2,15) 2.4245 -DE/DX = 0.0 ! ! R9 R(3,4) 2.2721 -DE/DX = 0.0 ! ! R10 R(3,9) 1.0863 -DE/DX = 0.0 ! ! R11 R(3,13) 1.0842 -DE/DX = 0.0 ! ! R12 R(3,16) 2.4245 -DE/DX = 0.0 ! ! R13 R(4,5) 1.3831 -DE/DX = 0.0 ! ! R14 R(4,10) 1.0873 -DE/DX = 0.0 ! ! R15 R(4,16) 1.084 -DE/DX = 0.0 ! ! R16 R(5,6) 1.4072 -DE/DX = 0.0 ! ! R17 R(5,11) 1.0891 -DE/DX = 0.0 ! ! R18 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R19 R(8,15) 2.3796 -DE/DX = 0.0 ! ! A1 A(2,1,6) 102.2576 -DE/DX = 0.0 ! ! A2 A(2,1,7) 104.4775 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.0354 -DE/DX = 0.0 ! ! A4 A(6,1,15) 120.6511 -DE/DX = 0.0 ! ! A5 A(7,1,15) 114.4964 -DE/DX = 0.0 ! ! A6 A(1,2,3) 109.1165 -DE/DX = 0.0 ! ! A7 A(1,2,8) 90.7834 -DE/DX = 0.0 ! ! A8 A(1,2,14) 91.3285 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.9732 -DE/DX = 0.0 ! ! A10 A(3,2,14) 120.0542 -DE/DX = 0.0 ! ! A11 A(3,2,15) 98.8963 -DE/DX = 0.0 ! ! A12 A(8,2,14) 115.162 -DE/DX = 0.0 ! ! A13 A(14,2,15) 116.989 -DE/DX = 0.0 ! ! A14 A(2,3,4) 109.1164 -DE/DX = 0.0 ! ! A15 A(2,3,9) 119.9732 -DE/DX = 0.0 ! ! A16 A(2,3,13) 120.0541 -DE/DX = 0.0 ! ! A17 A(2,3,16) 98.8963 -DE/DX = 0.0 ! ! A18 A(4,3,9) 90.7835 -DE/DX = 0.0 ! ! A19 A(4,3,13) 91.3285 -DE/DX = 0.0 ! ! A20 A(9,3,13) 115.162 -DE/DX = 0.0 ! ! A21 A(9,3,16) 74.6371 -DE/DX = 0.0 ! ! A22 A(13,3,16) 116.989 -DE/DX = 0.0 ! ! A23 A(3,4,5) 102.2575 -DE/DX = 0.0 ! ! A24 A(3,4,10) 104.4775 -DE/DX = 0.0 ! ! A25 A(5,4,10) 120.0354 -DE/DX = 0.0 ! ! A26 A(5,4,16) 120.6511 -DE/DX = 0.0 ! ! A27 A(10,4,16) 114.4964 -DE/DX = 0.0 ! ! A28 A(4,5,6) 122.0289 -DE/DX = 0.0 ! ! A29 A(4,5,11) 118.6658 -DE/DX = 0.0 ! ! A30 A(6,5,11) 117.9174 -DE/DX = 0.0 ! ! A31 A(1,6,5) 122.0289 -DE/DX = 0.0 ! ! A32 A(1,6,12) 118.6658 -DE/DX = 0.0 ! ! A33 A(5,6,12) 117.9174 -DE/DX = 0.0 ! ! A34 A(1,15,8) 85.2451 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 49.4812 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 171.7263 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -73.0819 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 175.2917 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -62.4633 -DE/DX = 0.0 ! ! D6 D(7,1,2,14) 52.7285 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -57.9126 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 108.3546 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -172.8184 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) -6.5513 -DE/DX = 0.0 ! ! D11 D(15,1,6,5) 33.1074 -DE/DX = 0.0 ! ! D12 D(15,1,6,12) -160.6254 -DE/DX = 0.0 ! ! D13 D(6,1,15,8) -122.0912 -DE/DX = 0.0 ! ! D14 D(7,1,15,8) 82.4871 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 102.5095 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -103.2321 -DE/DX = 0.0 ! ! D18 D(1,2,3,16) 25.1765 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) -102.5094 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) 0.0001 -DE/DX = 0.0 ! ! D21 D(8,2,3,13) 154.2585 -DE/DX = 0.0 ! ! D22 D(8,2,3,16) -77.3329 -DE/DX = 0.0 ! ! D23 D(14,2,3,4) 103.2322 -DE/DX = 0.0 ! ! D24 D(14,2,3,9) -154.2584 -DE/DX = 0.0 ! ! D25 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D26 D(14,2,3,16) 128.4087 -DE/DX = 0.0 ! ! D27 D(15,2,3,4) -25.1764 -DE/DX = 0.0 ! ! D28 D(15,2,3,9) 77.333 -DE/DX = 0.0 ! ! D29 D(15,2,3,13) -128.4086 -DE/DX = 0.0 ! ! D30 D(15,2,3,16) 0.0 -DE/DX = 0.0 ! ! D31 D(8,2,15,1) -125.7698 -DE/DX = 0.0 ! ! D32 D(2,3,4,5) -49.4813 -DE/DX = 0.0 ! ! D33 D(2,3,4,10) -175.2917 -DE/DX = 0.0 ! ! D34 D(9,3,4,5) -171.7264 -DE/DX = 0.0 ! ! D35 D(9,3,4,10) 62.4632 -DE/DX = 0.0 ! ! D36 D(13,3,4,5) 73.0818 -DE/DX = 0.0 ! ! D37 D(13,3,4,10) -52.7286 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 57.9126 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -108.3545 -DE/DX = 0.0 ! ! D40 D(10,4,5,6) 172.8184 -DE/DX = 0.0 ! ! D41 D(10,4,5,11) 6.5513 -DE/DX = 0.0 ! ! D42 D(16,4,5,6) -33.1075 -DE/DX = 0.0 ! ! D43 D(16,4,5,11) 160.6254 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D45 D(4,5,6,12) -166.3652 -DE/DX = 0.0 ! ! D46 D(11,5,6,1) 166.3652 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 13:13:09 2017.