Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7012. 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 24-Jan-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ts2 opt2.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; ------- TS opt2 ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.52605 1.37717 0. H -1.21108 1.00676 0.97058 H -1.4108 2.44741 -0.1089 C -2.40774 0.67371 -0.79475 H -2.99301 1.19181 -1.55397 C -2.40997 -0.73738 -0.79456 H -2.99711 -1.25386 -1.55344 C -1.5303 -1.44334 0.00016 H -1.21358 -1.07354 0.97038 H -1.41832 -2.51395 -0.10843 C 0.30684 -0.72654 -0.76397 H 0.8333 -1.28387 0.00066 H 0.14197 -1.27815 -1.68165 C 0.30904 0.65523 -0.76339 H 0.1463 1.20813 -1.68069 H 0.83737 1.21013 0.00173 Add virtual bond connecting atoms C11 and C8 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1146 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0855 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1149 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3671 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7641 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 87.391 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9583 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 102.0599 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 99.9352 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1401 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7144 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3407 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3422 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7118 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1416 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7697 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9633 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 99.9217 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3659 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 87.3644 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 102.076 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 89.5855 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 90.0739 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.8871 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.211 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9071 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6487 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 109.8871 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 90.0609 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 89.6208 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6489 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.8998 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2092 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 156.9749 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -33.4682 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.7119 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 170.2688 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -109.9239 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 59.633 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 69.7656 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -167.3812 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -53.1719 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -176.89 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -54.0367 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 60.1726 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) -52.0382 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 70.815 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -174.9756 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -169.7588 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0155 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0179 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 169.7254 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 33.4462 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -170.2641 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) -59.6159 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -156.9945 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.7048 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) 109.9435 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) 175.0311 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) -70.7578 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) 52.1008 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 53.2272 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) 167.4383 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -69.7031 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) -60.111 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 54.1001 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) 176.9587 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) -0.0381 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -102.4926 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 101.9843 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) -102.0193 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 155.5262 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0031 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) 102.4327 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0218 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -155.5449 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 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 -1.526055 1.377171 0.000000 2 1 0 -1.211081 1.006758 0.970579 3 1 0 -1.410800 2.447412 -0.108904 4 6 0 -2.407736 0.673711 -0.794753 5 1 0 -2.993006 1.191813 -1.553967 6 6 0 -2.409971 -0.737381 -0.794557 7 1 0 -2.997109 -1.253863 -1.553435 8 6 0 -1.530305 -1.443339 0.000155 9 1 0 -1.213581 -1.073539 0.970382 10 1 0 -1.418316 -2.513949 -0.108431 11 6 0 0.306835 -0.726542 -0.763965 12 1 0 0.833299 -1.283872 0.000657 13 1 0 0.141973 -1.278147 -1.681648 14 6 0 0.309044 0.655233 -0.763392 15 1 0 0.146295 1.208131 -1.680686 16 1 0 0.837372 1.210129 0.001728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085559 0.000000 3 H 1.081924 1.811258 0.000000 4 C 1.379801 2.158541 2.147158 0.000000 5 H 2.145021 3.095615 2.483568 1.089668 0.000000 6 C 2.425687 2.755914 3.407546 1.411094 2.153700 7 H 3.391091 3.830268 4.278140 2.153718 2.445679 8 C 2.820513 2.654544 3.894113 2.425627 3.390990 9 H 2.654291 2.080299 3.687933 2.755828 3.830210 10 H 3.894121 3.688168 4.961367 3.407516 4.278071 11 C 2.892877 2.883928 3.667882 3.054595 3.897838 12 H 3.556361 3.219817 4.355510 3.868994 4.815234 13 H 3.558226 3.753113 4.331791 3.331268 3.993131 14 C 2.114604 2.332596 2.568681 2.717024 3.437508 15 H 2.376980 2.985335 2.535914 2.755641 3.141900 16 H 2.369323 2.275125 2.568538 3.384206 4.134286 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379767 2.145007 0.000000 9 H 2.158555 3.095665 1.085544 0.000000 10 H 2.147171 2.483635 1.081914 1.811225 0.000000 11 C 2.717000 3.437641 2.114890 2.332387 2.569182 12 H 3.383758 4.133779 2.368977 2.274714 2.568026 13 H 2.755318 3.141793 2.377449 2.985407 2.537069 14 C 3.055059 3.898649 2.893132 2.883229 3.668305 15 H 3.332377 3.994821 3.559004 3.752791 4.332883 16 H 3.869380 4.815915 3.556232 3.218670 4.355344 11 12 13 14 15 11 C 0.000000 12 H 1.082787 0.000000 13 H 1.083323 1.818822 0.000000 14 C 1.381777 2.149126 2.146873 0.000000 15 H 2.146884 3.083661 2.486282 1.083334 0.000000 16 H 2.149058 2.494005 3.083643 1.082797 1.818821 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 -0.377486 1.410781 0.509626 2 1 0 -0.062512 1.040367 1.480205 3 1 0 -0.262229 2.481021 0.400722 4 6 0 -1.259168 0.707322 -0.285127 5 1 0 -1.844437 1.225425 -1.044341 6 6 0 -1.261405 -0.703770 -0.284931 7 1 0 -1.848544 -1.220251 -1.043809 8 6 0 -0.381740 -1.409729 0.509781 9 1 0 -0.065016 -1.039930 1.480008 10 1 0 -0.269753 -2.480340 0.401195 11 6 0 1.455401 -0.692936 -0.254339 12 1 0 1.981864 -1.250266 0.510283 13 1 0 1.290538 -1.244540 -1.172022 14 6 0 1.457612 0.688839 -0.253766 15 1 0 1.294864 1.241738 -1.171060 16 1 0 1.985941 1.243735 0.511354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992248 3.8660863 2.4555903 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.713344482451 2.665988820653 0.963053611279 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 -0.713344482451 2.665988820653 0.963053611279 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 -0.713344482451 2.665988820653 0.963053611279 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.713344482451 2.665988820653 0.963053611279 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.118131053435 1.966008699737 2.797182111609 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -0.118131053435 1.966008699737 2.797182111609 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -0.495540716612 4.688450842799 0.757254876503 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -0.495540716612 4.688450842799 0.757254876503 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -2.379482330921 1.336644860036 -0.538811902010 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 10 SP 3 bf 21 - 24 -2.379482330921 1.336644860036 -0.538811902010 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 11 SP 1 bf 25 - 28 -2.379482330921 1.336644860036 -0.538811902010 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -2.379482330921 1.336644860036 -0.538811902010 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -3.485480708270 2.315717597531 -1.973518438263 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -3.485480708270 2.315717597531 -1.973518438263 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -2.383710325812 -1.329932561207 -0.538441515688 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 16 SP 3 bf 38 - 41 -2.383710325812 -1.329932561207 -0.538441515688 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 17 SP 1 bf 42 - 45 -2.383710325812 -1.329932561207 -0.538441515688 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -2.383710325812 -1.329932561207 -0.538441515688 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.493241979348 -2.305940239275 -1.972513103960 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -3.493241979348 -2.305940239275 -1.972513103960 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -0.721384727197 -2.664002620981 0.963346518830 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 C8 Shell 22 SP 3 bf 55 - 58 -0.721384727197 -2.664002620981 0.963346518830 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 C8 Shell 23 SP 1 bf 59 - 62 -0.721384727197 -2.664002620981 0.963346518830 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -0.721384727197 -2.664002620981 0.963346518830 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -0.122861939459 -1.965182897425 2.796809835561 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -0.122861939459 -1.965182897425 2.796809835561 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -0.509759568861 -4.687162669828 0.758148716964 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -0.509759568861 -4.687162669828 0.758148716964 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 2.750309004596 -1.309458400781 -0.480631013831 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 C11 Shell 30 SP 3 bf 74 - 77 2.750309004596 -1.309458400781 -0.480631013831 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 C11 Shell 31 SP 1 bf 78 - 81 2.750309004596 -1.309458400781 -0.480631013831 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 2.750309004596 -1.309458400781 -0.480631013831 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 3.745180023072 -2.362661129276 0.964295161348 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 3.745180023072 -2.362661129276 0.964295161348 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 2.438763232613 -2.351840263587 -2.214800560636 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 2.438763232613 -2.351840263587 -2.214800560636 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 37 S 6 bf 92 - 92 2.754487774009 1.301717919506 -0.479548200757 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 C14 Shell 38 SP 3 bf 93 - 96 2.754487774009 1.301717919506 -0.479548200757 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 C14 Shell 39 SP 1 bf 97 - 100 2.754487774009 1.301717919506 -0.479548200757 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 40 D 1 bf 101 - 106 2.754487774009 1.301717919506 -0.479548200757 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 2.446938481957 2.346544232974 -2.212982644096 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 2.446938481957 2.346544232974 -2.212982644096 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 3.752884755002 2.350317722996 0.966319058037 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 3.752884755002 2.350317722996 0.966319058037 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 229.2705963769 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= 2.06D-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=19629291. 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) = -234.541363958 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0096 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= 1.13D-01 1.57D-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= 7.75D-03 2.22D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.43D-05 1.18D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.60D-08 4.49D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.21D-11 9.10D-07. 25 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.75D-14 2.96D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 250 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 -- -10.18538 -10.18537 -10.17961 -10.17900 -10.17127 Alpha occ. eigenvalues -- -10.17078 -0.80664 -0.73961 -0.71515 -0.61641 Alpha occ. eigenvalues -- -0.57973 -0.51441 -0.48706 -0.46373 -0.41960 Alpha occ. eigenvalues -- -0.40552 -0.39955 -0.36719 -0.35179 -0.33848 Alpha occ. eigenvalues -- -0.33438 -0.22601 -0.21056 Alpha virt. eigenvalues -- 0.00469 0.02596 0.09394 0.11075 0.13667 Alpha virt. eigenvalues -- 0.14145 0.14605 0.15633 0.17526 0.20466 Alpha virt. eigenvalues -- 0.20496 0.23899 0.25125 0.29660 0.32933 Alpha virt. eigenvalues -- 0.36607 0.43175 0.47492 0.50742 0.51825 Alpha virt. eigenvalues -- 0.56253 0.56581 0.57787 0.61186 0.63290 Alpha virt. eigenvalues -- 0.64116 0.65181 0.68951 0.69686 0.75892 Alpha virt. eigenvalues -- 0.76316 0.82452 0.85020 0.86558 0.86620 Alpha virt. eigenvalues -- 0.87179 0.88496 0.89808 0.93932 0.96297 Alpha virt. eigenvalues -- 0.97065 0.99164 1.02611 1.07152 1.10228 Alpha virt. eigenvalues -- 1.13225 1.18744 1.26076 1.27668 1.40301 Alpha virt. eigenvalues -- 1.45823 1.50176 1.56747 1.63706 1.64404 Alpha virt. eigenvalues -- 1.72911 1.76972 1.80389 1.93430 1.94228 Alpha virt. eigenvalues -- 1.97417 1.97568 2.02706 2.05894 2.07454 Alpha virt. eigenvalues -- 2.09480 2.15018 2.20917 2.21856 2.23711 Alpha virt. eigenvalues -- 2.28195 2.29104 2.45360 2.54457 2.57889 Alpha virt. eigenvalues -- 2.61867 2.61962 2.70347 2.71673 2.87641 Alpha virt. eigenvalues -- 3.05731 4.14060 4.23922 4.28200 4.31145 Alpha virt. eigenvalues -- 4.44565 4.54434 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18538 -10.18537 -10.17961 -10.17900 -10.17127 1 1 C 1S 0.75942 0.63944 -0.00066 0.00068 -0.01529 2 2S 0.03871 0.03193 -0.00043 0.00068 -0.00101 3 2PX 0.00028 0.00011 0.00002 -0.00010 0.00022 4 2PY -0.00028 0.00000 0.00004 -0.00002 0.00011 5 2PZ -0.00006 -0.00010 0.00000 0.00004 0.00014 6 3S -0.01669 -0.00982 0.00187 -0.00317 0.00274 7 3PX -0.00049 -0.00022 0.00086 -0.00100 -0.00102 8 3PY 0.00279 0.00009 -0.00055 0.00085 -0.00070 9 3PZ 0.00100 0.00065 -0.00031 0.00054 -0.00061 10 4XX -0.00688 -0.00604 0.00002 -0.00004 -0.00001 11 4YY -0.00667 -0.00584 -0.00011 0.00014 0.00010 12 4ZZ -0.00675 -0.00589 -0.00011 0.00014 0.00005 13 4XY 0.00018 0.00013 -0.00009 0.00013 -0.00002 14 4XZ 0.00015 0.00019 -0.00004 0.00006 -0.00008 15 4YZ -0.00006 -0.00001 0.00005 -0.00007 -0.00005 16 2 H 1S 0.00022 -0.00011 -0.00015 0.00018 -0.00006 17 2S 0.00284 0.00138 -0.00016 0.00021 -0.00001 18 3 H 1S -0.00011 -0.00011 -0.00006 0.00008 -0.00003 19 2S 0.00148 0.00186 -0.00005 0.00022 0.00010 20 4 C 1S 0.01608 0.01392 -0.00054 0.00026 0.69237 21 2S 0.00053 0.00035 -0.00018 0.00019 0.03430 22 2PX -0.00008 -0.00013 -0.00010 0.00005 0.00022 23 2PY -0.00017 -0.00010 0.00001 0.00002 0.00023 24 2PZ -0.00016 -0.00018 0.00001 0.00003 0.00001 25 3S 0.00564 0.00254 0.00021 -0.00008 -0.00741 26 3PX 0.00240 0.00077 0.00002 0.00021 -0.00075 27 3PY 0.00089 0.00064 0.00002 0.00025 -0.00084 28 3PZ 0.00212 0.00065 -0.00012 0.00017 -0.00037 29 4XX -0.00025 -0.00024 -0.00004 0.00002 -0.00663 30 4YY -0.00037 -0.00021 -0.00007 0.00008 -0.00668 31 4ZZ -0.00028 -0.00027 -0.00013 0.00008 -0.00659 32 4XY -0.00006 -0.00008 0.00000 0.00002 0.00003 33 4XZ -0.00009 -0.00003 -0.00002 0.00000 0.00012 34 4YZ -0.00011 -0.00009 0.00006 -0.00005 0.00000 35 5 H 1S -0.00003 -0.00010 0.00003 0.00000 -0.00029 36 2S 0.00036 0.00017 -0.00017 0.00012 0.00138 37 6 C 1S -0.01350 0.01648 -0.00054 -0.00026 0.71097 38 2S -0.00046 0.00043 -0.00018 -0.00019 0.03524 39 2PX 0.00006 -0.00014 -0.00010 -0.00005 0.00023 40 2PY -0.00015 0.00013 -0.00001 0.00002 -0.00022 41 2PZ 0.00013 -0.00021 0.00001 -0.00003 0.00001 42 3S -0.00512 0.00347 0.00020 0.00008 -0.00784 43 3PX -0.00223 0.00116 0.00002 -0.00021 -0.00081 44 3PY 0.00077 -0.00079 -0.00002 0.00025 0.00076 45 3PZ -0.00198 0.00100 -0.00012 -0.00017 -0.00042 46 4XX 0.00021 -0.00028 -0.00004 -0.00002 -0.00680 47 4YY 0.00033 -0.00027 -0.00007 -0.00008 -0.00684 48 4ZZ 0.00023 -0.00031 -0.00013 -0.00008 -0.00676 49 4XY -0.00005 0.00009 0.00000 0.00002 -0.00004 50 4XZ 0.00008 -0.00005 -0.00002 0.00000 0.00013 51 4YZ -0.00009 0.00010 -0.00006 -0.00005 -0.00001 52 7 H 1S 0.00002 -0.00010 0.00003 0.00000 -0.00030 53 2S -0.00033 0.00023 -0.00017 -0.00012 0.00140 54 8 C 1S -0.63963 0.75926 -0.00066 -0.00068 -0.01571 55 2S -0.03272 0.03805 -0.00043 -0.00068 -0.00104 56 2PX -0.00025 0.00016 0.00002 0.00010 0.00023 57 2PY -0.00028 0.00004 -0.00004 -0.00002 -0.00012 58 2PZ 0.00004 -0.00011 0.00000 -0.00004 0.00014 59 3S 0.01478 -0.01251 0.00186 0.00318 0.00286 60 3PX 0.00046 -0.00030 0.00086 0.00101 -0.00105 61 3PY 0.00273 -0.00057 0.00055 0.00085 0.00075 62 3PZ -0.00087 0.00081 -0.00031 -0.00054 -0.00062 63 4XX 0.00576 -0.00713 0.00002 0.00005 -0.00001 64 4YY 0.00558 -0.00689 -0.00011 -0.00014 0.00010 65 4ZZ 0.00565 -0.00696 -0.00011 -0.00014 0.00005 66 4XY 0.00015 -0.00016 0.00008 0.00013 0.00002 67 4XZ -0.00011 0.00021 -0.00004 -0.00006 -0.00008 68 4YZ -0.00006 0.00002 -0.00005 -0.00007 0.00006 69 9 H 1S -0.00024 -0.00007 -0.00015 -0.00018 -0.00006 70 2S -0.00256 0.00184 -0.00015 -0.00021 -0.00001 71 10 H 1S 0.00009 -0.00013 -0.00005 -0.00008 -0.00003 72 2S -0.00114 0.00209 -0.00005 -0.00022 0.00010 73 11 C 1S -0.00037 0.00053 0.70085 0.70342 0.00044 74 2S 0.00069 -0.00045 0.03483 0.03579 -0.00014 75 2PX 0.00002 -0.00004 -0.00022 -0.00024 0.00017 76 2PY -0.00008 0.00000 -0.00024 0.00030 -0.00005 77 2PZ -0.00001 0.00000 0.00010 0.00012 0.00005 78 3S -0.00404 0.00236 -0.00833 -0.01678 0.00029 79 3PX 0.00190 -0.00085 0.00065 0.00144 -0.00053 80 3PY 0.00030 -0.00065 0.00119 -0.00224 0.00015 81 3PZ -0.00086 0.00042 -0.00022 -0.00055 -0.00030 82 4XX -0.00004 0.00002 -0.00670 -0.00648 -0.00005 83 4YY 0.00020 -0.00012 -0.00653 -0.00584 -0.00008 84 4ZZ 0.00012 -0.00014 -0.00649 -0.00627 -0.00014 85 4XY -0.00002 0.00009 -0.00010 0.00001 0.00002 86 4XZ 0.00009 -0.00008 0.00012 0.00012 0.00002 87 4YZ 0.00000 -0.00003 0.00003 -0.00001 0.00005 88 12 H 1S 0.00023 -0.00011 -0.00016 0.00009 0.00003 89 2S 0.00040 -0.00043 0.00192 0.00189 0.00035 90 13 H 1S 0.00027 -0.00015 -0.00012 0.00012 -0.00015 91 2S 0.00013 -0.00016 0.00192 0.00189 0.00000 92 14 C 1S 0.00046 0.00046 0.70310 -0.70117 0.00044 93 2S -0.00076 -0.00033 0.03495 -0.03568 -0.00014 94 2PX -0.00003 -0.00004 -0.00022 0.00024 0.00017 95 2PY -0.00008 0.00001 0.00024 0.00030 0.00005 96 2PZ 0.00001 0.00000 0.00010 -0.00012 0.00005 97 3S 0.00439 0.00164 -0.00838 0.01676 0.00026 98 3PX -0.00201 -0.00051 0.00065 -0.00145 -0.00050 99 3PY 0.00041 0.00059 -0.00119 -0.00224 -0.00013 100 3PZ 0.00092 0.00027 -0.00022 0.00055 -0.00027 101 4XX 0.00004 0.00001 -0.00672 0.00646 -0.00005 102 4YY -0.00022 -0.00009 -0.00655 0.00582 -0.00008 103 4ZZ -0.00014 -0.00012 -0.00651 0.00624 -0.00014 104 4XY -0.00004 -0.00009 0.00010 0.00001 -0.00002 105 4XZ -0.00010 -0.00006 0.00012 -0.00012 0.00002 106 4YZ 0.00000 0.00003 -0.00003 -0.00001 -0.00005 107 15 H 1S -0.00029 -0.00010 -0.00012 -0.00012 -0.00014 108 2S -0.00016 -0.00013 0.00193 -0.00188 0.00000 109 16 H 1S -0.00025 -0.00007 -0.00016 -0.00009 0.00003 110 2S -0.00047 -0.00035 0.00192 -0.00188 0.00033 6 7 8 9 10 O O O O O Eigenvalues -- -10.17078 -0.80664 -0.73961 -0.71515 -0.61641 1 1 C 1S -0.01527 -0.09024 0.02100 -0.12970 -0.10335 2 2S -0.00086 0.16847 -0.04212 0.25022 0.20432 3 2PX 0.00013 -0.03137 0.04632 -0.03615 0.03155 4 2PY 0.00009 -0.04304 0.01500 -0.00660 0.04735 5 2PZ 0.00008 -0.03069 0.01534 -0.02922 0.06175 6 3S 0.00448 0.13926 -0.03015 0.22982 0.19616 7 3PX -0.00113 0.00073 0.01127 0.00086 0.01663 8 3PY -0.00156 -0.01486 0.00371 -0.00128 0.01529 9 3PZ -0.00054 -0.00334 0.00075 0.00039 0.01979 10 4XX -0.00007 -0.00370 0.00209 -0.00590 -0.00884 11 4YY 0.00000 0.00109 -0.00072 0.00019 0.00278 12 4ZZ 0.00003 -0.00134 -0.00006 -0.00092 -0.00081 13 4XY -0.00003 0.00380 -0.00423 0.00371 -0.00150 14 4XZ -0.00017 0.00594 -0.00395 0.00748 0.00251 15 4YZ -0.00009 0.00190 -0.00117 -0.00078 -0.00721 16 2 H 1S -0.00015 0.04848 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2S -0.15634 -0.25586 -0.00125 0.08719 1.62354 39 2PX -0.01792 0.01272 -0.16817 0.07328 -0.01721 40 2PY -0.01325 -0.02920 0.47973 0.11295 0.05089 41 2PZ 0.00624 0.01844 -0.15968 0.05181 0.00244 42 3S 0.39377 1.66305 0.32939 2.19745 0.64675 43 3PX 0.06658 0.66345 -0.62606 0.72487 0.03129 44 3PY 0.27773 0.47215 1.55647 0.44874 -0.02184 45 3PZ 0.07091 0.47080 -0.51889 0.79230 0.01185 46 4XX -0.05441 0.08489 -0.39247 -0.23508 -0.98733 47 4YY 0.01064 -0.02541 0.77649 0.46898 -0.89412 48 4ZZ 0.09566 -0.02259 -0.33854 -0.36895 -0.97072 49 4XY 0.10560 0.03124 0.31957 -0.60198 -0.00288 50 4XZ 0.13753 0.14317 -0.43257 0.05950 -0.00621 51 4YZ -0.08087 0.00603 0.32097 -0.53267 -0.00053 52 7 H 1S -0.06005 -0.04417 0.02255 0.32434 0.10445 53 2S 0.07130 0.20911 0.01642 0.08451 -0.19116 54 8 C 1S -0.00569 0.01915 -0.02851 0.02929 -0.11001 55 2S -0.26976 0.23601 0.20859 -0.09198 0.75502 56 2PX 0.02445 0.09956 -0.21135 0.23288 -0.08380 57 2PY -0.06627 0.00703 0.22050 -0.08359 0.05384 58 2PZ 0.04506 0.05073 -0.18920 0.20874 -0.04550 59 3S 0.33753 -1.19896 1.05609 -1.21708 0.14616 60 3PX 0.09493 -0.08376 -0.64899 0.30649 0.05409 61 3PY 0.12195 -0.61078 0.02835 -0.71952 -0.13241 62 3PZ -0.16960 0.02784 -0.66342 0.10673 0.02552 63 4XX -0.02635 -0.00605 0.00434 -0.15910 -0.38837 64 4YY -0.07723 -0.03701 0.12602 0.41643 -0.44076 65 4ZZ 0.16976 -0.00368 -0.13373 -0.24778 -0.40786 66 4XY 0.07001 0.04583 -0.39102 0.04720 -0.03950 67 4XZ -0.03182 -0.05386 0.20091 -0.40599 0.03671 68 4YZ -0.02427 0.03810 -0.34532 0.05353 -0.04474 69 9 H 1S -0.08023 0.14142 0.17434 0.24997 0.06574 70 2S -0.00546 0.16383 0.18413 0.00085 -0.08274 71 10 H 1S 0.02166 0.02892 -0.12590 -0.22795 0.04814 72 2S 0.03697 -0.17241 0.00826 -0.08542 -0.14643 73 11 C 1S -0.03882 0.04616 -0.00671 -0.00402 -0.19334 74 2S 0.28328 -0.18863 -0.13452 -0.01030 1.25982 75 2PX -0.03155 -0.03799 0.01523 -0.03223 0.00020 76 2PY 0.41221 -0.44223 0.01276 0.01258 0.06483 77 2PZ -0.04018 -0.05840 -0.02812 -0.02215 -0.01271 78 3S 0.85341 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0.04053 -0.13491 0.04817 99 3PY 0.77817 -1.02909 0.16748 0.16708 0.09965 100 3PZ -0.44852 -0.74427 -0.28004 -0.31689 0.04199 101 4XX 0.30564 -0.51161 -0.00466 0.01402 -0.76711 102 4YY -0.70077 0.77234 -0.03262 -0.04099 -0.71022 103 4ZZ 0.45690 -0.29546 -0.00204 0.01613 -0.75142 104 4XY -0.21354 -0.17901 -0.06723 -0.02035 -0.00303 105 4XZ -0.11274 -0.05452 0.01867 0.01163 -0.01649 106 4YZ -0.58263 -0.57227 -0.12080 -0.04854 0.01536 107 15 H 1S -0.41408 -0.36119 -0.06468 -0.07070 0.09287 108 2S -0.10765 -0.03546 -0.04504 -0.10306 -0.20562 109 16 H 1S 0.30825 0.39079 0.12028 0.06380 0.06069 110 2S 0.01865 0.22728 -0.00178 0.13246 -0.23122 106 107 108 109 110 V V V V V Eigenvalues -- 4.23922 4.28200 4.31145 4.44565 4.54434 1 1 C 1S 0.02081 -0.33222 -0.26968 0.13749 0.24581 2 2S -0.03281 1.87365 1.27647 -0.35944 -1.14783 3 2PX 0.05904 0.07086 -0.07710 -0.01807 -0.08692 4 2PY 0.04628 0.07252 0.04514 -0.02526 -0.13456 5 2PZ 0.05400 0.09089 -0.01082 0.00210 -0.11121 6 3S -0.02485 1.91068 1.48974 -1.31730 -2.42770 7 3PX -0.19668 0.06366 0.15493 -0.28613 0.01409 8 3PY -0.01132 -0.07227 -0.27722 0.24568 0.56427 9 3PZ 0.00975 -0.11410 -0.02332 0.13149 0.08845 10 4XX -0.03065 -1.29044 -0.93597 0.35656 1.00092 11 4YY 0.04312 -1.30538 -0.95959 0.43347 0.93746 12 4ZZ 0.02647 -1.30533 -0.93620 0.42640 0.95321 13 4XY -0.01992 -0.09801 -0.00573 0.05228 0.10884 14 4XZ -0.04292 -0.10699 0.05861 0.01280 0.15121 15 4YZ -0.05867 -0.05307 0.03715 -0.02285 0.08174 16 2 H 1S -0.00101 0.06919 0.01047 0.02965 0.03351 17 2S 0.01537 -0.31961 -0.38461 0.20533 0.44893 18 3 H 1S -0.00516 0.08615 0.07340 -0.00346 -0.05109 19 2S 0.03466 -0.37868 -0.16437 0.13629 0.15542 20 4 C 1S 0.21330 0.10028 -0.21978 0.07134 -0.26760 21 2S -1.23104 -0.54054 1.28192 -0.29103 1.44180 22 2PX 0.06664 0.12871 -0.00413 0.00254 -0.13577 23 2PY 0.05404 0.11485 0.18285 -0.05953 0.07959 24 2PZ 0.02336 0.12424 0.02316 -0.00768 -0.12185 25 3S -0.73076 -0.80186 0.83492 -0.29806 2.81427 26 3PX -0.09385 -0.15600 -0.03361 0.02544 0.57336 27 3PY -0.03670 -0.12488 -0.30735 0.20232 -0.36882 28 3PZ -0.02642 -0.11362 -0.06151 0.02013 0.46729 29 4XX 0.80545 0.46111 -0.80017 0.20262 -1.04687 30 4YY 0.74659 0.38258 -1.00310 0.29573 -1.33167 31 4ZZ 0.84998 0.45376 -0.79626 0.23739 -1.05835 32 4XY 0.01926 0.10166 0.00512 -0.00173 -0.14625 33 4XZ 0.03100 0.08973 0.05040 -0.03458 -0.11845 34 4YZ -0.00064 0.10019 0.03234 -0.03872 -0.13122 35 5 H 1S -0.09588 -0.00749 0.07231 -0.02822 0.07226 36 2S 0.18620 0.07199 -0.14546 0.04190 -0.10277 37 6 C 1S 0.21356 0.09986 0.21985 -0.07151 0.26756 38 2S -1.23290 -0.53790 -1.28230 0.29176 -1.44151 39 2PX 0.06649 0.12841 0.00487 -0.00286 0.13603 40 2PY -0.05401 -0.11560 0.18266 -0.05953 0.07921 41 2PZ 0.02337 0.12431 -0.02303 0.00762 0.12180 42 3S -0.73059 -0.80084 -0.83611 0.29911 -2.81427 43 3PX -0.09323 -0.15590 0.03241 -0.02436 -0.57467 44 3PY 0.03687 0.12571 -0.30713 0.20250 -0.36718 45 3PZ -0.02603 -0.11385 0.06141 -0.01993 -0.46717 46 4XX 0.80643 0.45906 0.80062 -0.20324 1.04593 47 4YY 0.74805 0.38107 1.00339 -0.29630 1.33223 48 4ZZ 0.85096 0.45220 0.79662 -0.23811 1.05822 49 4XY -0.01949 -0.10195 0.00571 -0.00201 -0.14519 50 4XZ 0.03104 0.08954 -0.05017 0.03442 0.11808 51 4YZ 0.00058 -0.10047 0.03224 -0.03878 -0.13167 52 7 H 1S -0.09597 -0.00734 -0.07224 0.02830 -0.07225 53 2S 0.18647 0.07164 0.14551 -0.04189 0.10268 54 8 C 1S 0.02105 -0.33278 0.26910 -0.13731 -0.24582 55 2S -0.03382 1.87626 -1.27352 0.35861 1.14782 56 2PX 0.05906 0.07051 0.07736 0.01793 0.08654 57 2PY -0.04643 -0.07281 0.04481 -0.02526 -0.13482 58 2PZ 0.05404 0.09087 0.01092 -0.00213 0.11123 59 3S -0.02663 1.91401 -1.48580 1.31549 2.42789 60 3PX -0.19660 0.06425 -0.15547 0.28664 -0.01234 61 3PY 0.01126 0.07279 -0.27665 0.24452 0.56448 62 3PZ 0.01012 -0.11421 0.02305 -0.13156 -0.08875 63 4XX -0.02980 -1.29185 0.93382 -0.35559 -1.00041 64 4YY 0.04386 -1.30787 0.95740 -0.43308 -0.93803 65 4ZZ 0.02724 -1.30723 0.93399 -0.42577 -0.95319 66 4XY 0.02018 0.09799 -0.00548 0.05200 0.10906 67 4XZ -0.04283 -0.10675 -0.05872 -0.01284 -0.15095 68 4YZ 0.05889 0.05330 0.03736 -0.02292 0.08214 69 9 H 1S -0.00094 0.06919 -0.01036 -0.02952 -0.03349 70 2S 0.01545 -0.32044 0.38407 -0.20516 -0.44893 71 10 H 1S -0.00524 0.08633 -0.07331 0.00346 0.05113 72 2S 0.03470 -0.37901 0.16361 -0.13613 -0.15540 73 11 C 1S -0.28681 0.07238 0.09986 0.35925 -0.01266 74 2S 1.60538 -0.29192 -0.81018 -1.63101 0.19479 75 2PX 0.05012 0.02131 -0.00810 -0.04832 0.04106 76 2PY 0.06922 -0.01455 0.09462 0.24599 -0.01718 77 2PZ -0.00161 0.00029 0.01898 0.01013 0.01059 78 3S 1.16202 -0.55010 -0.14008 -3.17245 -0.16582 79 3PX -0.16033 0.09803 -0.31940 0.47024 0.05017 80 3PY -0.14955 0.14215 -0.03214 -0.25529 0.17906 81 3PZ -0.01598 -0.07698 -0.02819 -0.09805 -0.31783 82 4XX -1.04010 0.21238 0.46581 1.20181 -0.10981 83 4YY -1.00095 0.22367 0.54874 1.65321 -0.08652 84 4ZZ -1.10486 0.24726 0.43562 1.24231 -0.09165 85 4XY 0.02361 -0.02363 -0.00014 0.01990 -0.02614 86 4XZ -0.01370 0.02577 -0.00604 0.02013 0.02864 87 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-0.00335 0.00005 76 77 78 79 80 76 2PY 0.40847 77 2PZ 0.00000 0.40085 78 3S 0.00000 0.00000 0.27940 79 3PX 0.00000 0.00000 0.00000 0.14987 80 3PY 0.08341 0.00000 0.00000 0.00000 0.05996 81 3PZ 0.00000 0.10070 0.00000 0.00000 0.00000 82 4XX 0.00000 0.00000 -0.00667 0.00000 0.00000 83 4YY 0.00000 0.00000 -0.00053 0.00000 0.00000 84 4ZZ 0.00000 0.00000 0.00208 0.00000 0.00000 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.02497 0.04954 0.04175 0.01401 0.01271 89 2S 0.01388 0.03024 0.02059 0.01788 0.00941 90 13 H 1S 0.02451 0.07137 0.04237 0.00079 0.01501 91 2S 0.01349 0.04433 0.02192 -0.00004 0.01159 92 14 C 1S -0.00301 0.00000 -0.00040 0.00000 -0.00174 93 2S 0.04324 0.00000 0.01152 -0.00002 0.02195 94 2PX -0.00001 0.00000 0.00003 0.02868 -0.00002 95 2PY 0.09703 0.00000 0.03246 0.00001 0.01968 96 2PZ 0.00000 0.00474 0.00000 0.00000 0.00000 97 3S 0.03251 0.00000 0.00682 -0.00005 0.01247 98 3PX -0.00001 0.00000 0.00005 0.04558 -0.00003 99 3PY 0.01968 0.00000 0.01239 0.00003 0.00352 100 3PZ 0.00000 0.00492 0.00000 0.00000 0.00000 101 4XX -0.00110 0.00000 -0.00115 0.00000 -0.00091 102 4YY 0.00164 0.00000 0.00336 0.00000 0.00039 103 4ZZ -0.00133 0.00000 -0.00154 0.00000 -0.00153 104 4XY 0.00000 0.00000 0.00000 0.00139 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00233 0.00000 0.00000 0.00000 107 15 H 1S -0.00048 -0.00013 -0.00214 0.00006 -0.00253 108 2S -0.00564 -0.00171 -0.00764 -0.00036 -0.00610 109 16 H 1S -0.00048 -0.00011 -0.00286 -0.00014 -0.00298 110 2S -0.00576 -0.00190 -0.00985 0.00030 -0.00732 81 82 83 84 85 81 3PZ 0.08592 82 4XX 0.00000 0.00100 83 4YY 0.00000 -0.00001 0.00063 84 4ZZ 0.00000 0.00003 -0.00010 0.00096 85 4XY 0.00000 0.00000 0.00000 0.00000 0.00082 86 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 87 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 88 12 H 1S 0.02582 -0.00021 -0.00073 0.00101 0.00107 89 2S 0.02312 0.00055 -0.00101 0.00083 0.00020 90 13 H 1S 0.04037 -0.00087 -0.00071 0.00338 0.00009 91 2S 0.04111 -0.00122 -0.00102 0.00296 0.00004 92 14 C 1S 0.00000 0.00000 -0.00028 0.00000 0.00000 93 2S 0.00000 -0.00046 0.00328 -0.00059 0.00000 94 2PX 0.00000 0.00000 0.00000 0.00000 0.00216 95 2PY 0.00000 -0.00110 0.00164 -0.00133 0.00000 96 2PZ 0.00492 0.00000 0.00000 0.00000 0.00000 97 3S 0.00000 -0.00115 0.00336 -0.00154 0.00000 98 3PX 0.00000 0.00000 0.00000 0.00000 0.00139 99 3PY 0.00000 -0.00090 0.00039 -0.00153 0.00000 100 3PZ 0.00592 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00000 0.00002 -0.00006 0.00001 0.00000 102 4YY 0.00000 -0.00006 0.00002 -0.00001 0.00000 103 4ZZ 0.00000 0.00001 -0.00001 0.00002 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 -0.00009 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00105 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00100 0.00000 0.00004 0.00000 0.00000 108 2S -0.00287 0.00018 0.00001 0.00009 0.00001 109 16 H 1S -0.00060 0.00000 0.00003 0.00000 0.00003 110 2S -0.00312 0.00012 -0.00002 0.00019 0.00014 86 87 88 89 90 86 4XZ 0.00053 87 4YZ 0.00000 0.00153 88 12 H 1S 0.00185 0.00235 0.21401 89 2S 0.00031 0.00055 0.10807 0.14266 90 13 H 1S 0.00017 0.00325 -0.00053 -0.00844 0.21360 91 2S 0.00000 0.00068 -0.00806 -0.02440 0.10440 92 14 C 1S 0.00000 0.00000 0.00000 0.00021 0.00000 93 2S 0.00000 0.00000 -0.00021 -0.00335 -0.00020 94 2PX 0.00000 0.00000 0.00000 0.00005 -0.00001 95 2PY 0.00000 0.00000 -0.00049 -0.00577 -0.00048 96 2PZ 0.00000 0.00233 -0.00011 -0.00189 -0.00013 97 3S 0.00000 0.00000 -0.00286 -0.00985 -0.00214 98 3PX 0.00000 0.00000 -0.00013 0.00030 0.00006 99 3PY 0.00000 0.00000 -0.00298 -0.00733 -0.00253 100 3PZ 0.00000 0.00105 -0.00059 -0.00311 -0.00100 101 4XX 0.00000 0.00000 0.00000 0.00012 0.00000 102 4YY 0.00000 0.00000 0.00003 -0.00002 0.00003 103 4ZZ 0.00000 0.00000 0.00000 0.00019 0.00000 104 4XY 0.00000 0.00000 0.00003 0.00014 0.00000 105 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 106 4YZ 0.00000 -0.00039 0.00006 0.00027 0.00009 107 15 H 1S 0.00000 0.00009 0.00000 0.00036 -0.00002 108 2S 0.00000 0.00039 0.00036 0.00393 -0.00116 109 16 H 1S 0.00000 0.00006 -0.00001 -0.00111 0.00000 110 2S -0.00001 0.00027 -0.00111 -0.00573 0.00036 91 92 93 94 95 91 2S 0.13249 92 14 C 1S 0.00020 2.05375 93 2S -0.00327 -0.01317 0.31577 94 2PX -0.00026 0.00000 0.00000 0.34490 95 2PY -0.00562 0.00000 0.00000 0.00000 0.40840 96 2PZ -0.00172 0.00000 0.00000 0.00000 0.00000 97 3S -0.00764 -0.03314 0.22723 0.00000 0.00000 98 3PX -0.00038 0.00000 0.00000 0.12606 0.00000 99 3PY -0.00607 0.00000 0.00000 0.00000 0.08347 100 3PZ -0.00287 0.00000 0.00000 0.00000 0.00000 101 4XX 0.00018 -0.00098 -0.00930 0.00000 0.00000 102 4YY 0.00001 -0.00138 -0.00048 0.00000 0.00000 103 4ZZ 0.00009 -0.00150 0.00076 0.00000 0.00000 104 4XY 0.00001 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00039 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00116 -0.00202 0.03249 0.00234 0.02463 108 2S -0.00571 -0.00117 0.01688 0.00109 0.01356 109 16 H 1S 0.00036 -0.00201 0.03176 0.02388 0.02474 110 2S 0.00393 -0.00106 0.01531 0.01695 0.01374 96 97 98 99 100 96 2PZ 0.40087 97 3S 0.00000 0.27942 98 3PX 0.00000 0.00000 0.14974 99 3PY 0.00000 0.00000 0.00000 0.06009 100 3PZ 0.10070 0.00000 0.00000 0.00000 0.08591 101 4XX 0.00000 -0.00665 0.00000 0.00000 0.00000 102 4YY 0.00000 -0.00054 0.00000 0.00000 0.00000 103 4ZZ 0.00000 0.00208 0.00000 0.00000 0.00000 104 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S 0.07131 0.04237 0.00076 0.01507 0.04033 108 2S 0.04430 0.02192 -0.00006 0.01164 0.04108 109 16 H 1S 0.04960 0.04175 0.01410 0.01260 0.02585 110 2S 0.03028 0.02059 0.01797 0.00930 0.02315 101 102 103 104 105 101 4XX 0.00100 102 4YY -0.00001 0.00063 103 4ZZ 0.00003 -0.00010 0.00096 104 4XY 0.00000 0.00000 0.00000 0.00082 105 4XZ 0.00000 0.00000 0.00000 0.00000 0.00053 106 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 15 H 1S -0.00087 -0.00071 0.00337 0.00009 0.00016 108 2S -0.00122 -0.00100 0.00295 0.00003 0.00000 109 16 H 1S -0.00020 -0.00074 0.00101 0.00106 0.00186 110 2S 0.00056 -0.00103 0.00083 0.00020 0.00031 106 107 108 109 110 106 4YZ 0.00153 107 15 H 1S 0.00326 0.21360 108 2S 0.00069 0.10440 0.13250 109 16 H 1S 0.00233 -0.00053 -0.00806 0.21401 110 2S 0.00055 -0.00845 -0.02440 0.10807 0.14266 Gross orbital populations: 1 1 1 C 1S 1.99227 2 2S 0.69867 3 2PX 0.61141 4 2PY 0.72875 5 2PZ 0.70262 6 3S 0.62748 7 3PX 0.36322 8 3PY 0.29475 9 3PZ 0.31561 10 4XX -0.01458 11 4YY 0.01045 12 4ZZ 0.00323 13 4XY 0.00421 14 4XZ 0.00507 15 4YZ 0.00510 16 2 H 1S 0.53061 17 2S 0.31031 18 3 H 1S 0.53253 19 2S 0.32460 20 4 C 1S 1.99188 21 2S 0.70646 22 2PX 0.65299 23 2PY 0.74695 24 2PZ 0.67672 25 3S 0.49020 26 3PX 0.30938 27 3PY 0.19935 28 3PZ 0.29631 29 4XX -0.01101 30 4YY 0.00146 31 4ZZ -0.00655 32 4XY 0.00876 33 4XZ 0.00546 34 4YZ 0.00981 35 5 H 1S 0.53243 36 2S 0.34861 37 6 C 1S 1.99188 38 2S 0.70647 39 2PX 0.65298 40 2PY 0.74699 41 2PZ 0.67667 42 3S 0.49020 43 3PX 0.30954 44 3PY 0.19912 45 3PZ 0.29637 46 4XX -0.01100 47 4YY 0.00146 48 4ZZ -0.00656 49 4XY 0.00877 50 4XZ 0.00547 51 4YZ 0.00980 52 7 H 1S 0.53243 53 2S 0.34861 54 8 C 1S 1.99227 55 2S 0.69868 56 2PX 0.61116 57 2PY 0.72909 58 2PZ 0.70255 59 3S 0.62745 60 3PX 0.36333 61 3PY 0.29461 62 3PZ 0.31564 63 4XX -0.01461 64 4YY 0.01050 65 4ZZ 0.00320 66 4XY 0.00420 67 4XZ 0.00507 68 4YZ 0.00510 69 9 H 1S 0.53062 70 2S 0.31031 71 10 H 1S 0.53253 72 2S 0.32461 73 11 C 1S 1.99215 74 2S 0.69516 75 2PX 0.59206 76 2PY 0.74505 77 2PZ 0.70930 78 3S 0.60390 79 3PX 0.39605 80 3PY 0.22674 81 3PZ 0.32578 82 4XX -0.01810 83 4YY 0.00274 84 4ZZ 0.00544 85 4XY 0.00671 86 4XZ 0.00343 87 4YZ 0.01233 88 12 H 1S 0.53010 89 2S 0.32174 90 13 H 1S 0.52963 91 2S 0.31423 92 14 C 1S 1.99215 93 2S 0.69515 94 2PX 0.59219 95 2PY 0.74492 96 2PZ 0.70933 97 3S 0.60389 98 3PX 0.39594 99 3PY 0.22687 100 3PZ 0.32578 101 4XX -0.01808 102 4YY 0.00272 103 4ZZ 0.00544 104 4XY 0.00671 105 4XZ 0.00344 106 4YZ 0.01232 107 15 H 1S 0.52962 108 2S 0.31422 109 16 H 1S 0.53010 110 2S 0.32176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.116595 0.371155 0.362968 0.539499 -0.060361 -0.043757 2 H 0.371155 0.568685 -0.043395 -0.027382 0.005109 -0.013859 3 H 0.362968 -0.043395 0.573564 -0.027002 -0.006789 0.005481 4 C 0.539499 -0.027382 -0.027002 4.799535 0.370658 0.580895 5 H -0.060361 0.005109 -0.006789 0.370658 0.616178 -0.044171 6 C -0.043757 -0.013859 0.005481 0.580895 -0.044171 4.799415 7 H 0.006704 -0.000012 -0.000155 -0.044171 -0.007815 0.370656 8 C -0.034453 0.006181 0.000524 -0.043774 0.006704 0.539518 9 H 0.006188 0.007284 -0.000099 -0.013862 -0.000012 -0.027379 10 H 0.000524 -0.000099 -0.000010 0.005482 -0.000155 -0.027000 11 C -0.021710 -0.009072 0.001678 -0.032752 0.000006 -0.027207 12 H 0.001328 0.000828 -0.000047 0.001002 0.000009 0.000699 13 H 0.001220 -0.000003 -0.000047 0.000694 -0.000017 -0.004101 14 C 0.131628 -0.022226 -0.008376 -0.027232 0.000971 -0.032707 15 H -0.015200 0.001954 -0.001550 -0.004112 0.000817 0.000691 16 H -0.014079 -0.004218 0.000389 0.000702 -0.000087 0.001000 7 8 9 10 11 12 1 C 0.006704 -0.034453 0.006188 0.000524 -0.021710 0.001328 2 H -0.000012 0.006181 0.007284 -0.000099 -0.009072 0.000828 3 H -0.000155 0.000524 -0.000099 -0.000010 0.001678 -0.000047 4 C -0.044171 -0.043774 -0.013862 0.005482 -0.032752 0.001002 5 H -0.007815 0.006704 -0.000012 -0.000155 0.000006 0.000009 6 C 0.370656 0.539518 -0.027379 -0.027000 -0.027207 0.000699 7 H 0.616175 -0.060361 0.005110 -0.006788 0.000968 -0.000087 8 C -0.060361 5.116579 0.371148 0.362966 0.131633 -0.014097 9 H 0.005110 0.371148 0.568702 -0.043403 -0.022231 -0.004221 10 H -0.006788 0.362966 -0.043403 0.573559 -0.008364 0.000390 11 C 0.000968 0.131633 -0.022231 -0.008364 5.050487 0.375258 12 H -0.000087 -0.014097 -0.004221 0.000390 0.375258 0.572811 13 H 0.000818 -0.015185 0.001954 -0.001544 0.383282 -0.041427 14 C 0.000006 -0.021688 -0.009079 0.001676 0.547336 -0.037289 15 H -0.000017 0.001222 -0.000003 -0.000047 -0.033268 0.004647 16 H 0.000009 0.001323 0.000830 -0.000047 -0.037291 -0.007965 13 14 15 16 1 C 0.001220 0.131628 -0.015200 -0.014079 2 H -0.000003 -0.022226 0.001954 -0.004218 3 H -0.000047 -0.008376 -0.001550 0.000389 4 C 0.000694 -0.027232 -0.004112 0.000702 5 H -0.000017 0.000971 0.000817 -0.000087 6 C -0.004101 -0.032707 0.000691 0.001000 7 H 0.000818 0.000006 -0.000017 0.000009 8 C -0.015185 -0.021688 0.001222 0.001323 9 H 0.001954 -0.009079 -0.000003 0.000830 10 H -0.001544 0.001676 -0.000047 -0.000047 11 C 0.383282 0.547336 -0.033268 -0.037291 12 H -0.041427 -0.037289 0.004647 -0.007965 13 H 0.554891 -0.033272 -0.008052 0.004649 14 C -0.033272 5.050482 0.383292 0.375254 15 H -0.008052 0.383292 0.554904 -0.041431 16 H 0.004649 0.375254 -0.041431 0.572821 Mulliken charges: 1 1 C -0.348249 2 H 0.159071 3 H 0.142865 4 C -0.078180 5 H 0.118953 6 C -0.078175 7 H 0.118959 8 C -0.348239 9 H 0.159070 10 H 0.142859 11 C -0.298752 12 H 0.148163 13 H 0.156139 14 C -0.298776 15 H 0.156151 16 H 0.148140 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046313 4 C 0.040773 6 C 0.040784 8 C -0.046310 11 C 0.005550 14 C 0.005516 APT charges: 1 1 C -0.799448 2 H 0.332602 3 H 0.511230 4 C -0.509110 5 H 0.487170 6 C -0.509106 7 H 0.487245 8 C -0.799315 9 H 0.332472 10 H 0.511282 11 C -0.854037 12 H 0.446240 13 H 0.385248 14 C -0.854136 15 H 0.385354 16 H 0.446309 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.044385 4 C -0.021940 6 C -0.021861 8 C 0.044439 11 C -0.022549 14 C -0.022473 Electronic spatial extent (au): = 579.6478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4831 Y= -0.0008 Z= 0.0607 Tot= 0.4869 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.0597 YY= -35.5183 ZZ= -36.9786 XY= 0.0091 XZ= 2.7855 YZ= -0.0047 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2075 YY= 2.3339 ZZ= 0.8736 XY= 0.0091 XZ= 2.7855 YZ= -0.0047 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1025 YYY= -0.0079 ZZZ= 0.4331 XYY= 1.4291 XXY= 0.0035 XXZ= -1.3514 XZZ= 0.9384 YZZ= 0.0002 YYZ= -1.2254 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.3464 YYYY= -308.0862 ZZZZ= -105.2975 XXXY= 0.0453 XXXZ= 16.2917 YYYX= 0.0364 YYYZ= -0.0279 ZZZX= 3.3288 ZZZY= -0.0021 XXYY= -114.3326 XXZZ= -76.9097 YYZZ= -71.4231 XXYZ= -0.0094 YYXZ= 4.6765 ZZXY= 0.0013 N-N= 2.292705963769D+02 E-N=-1.000746530044D+03 KE= 2.323018086711D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185384 15.885358 2 O -10.185369 15.882220 3 O -10.179606 15.878138 4 O -10.179002 15.889244 5 O -10.171270 15.876294 6 O -10.170777 15.885922 7 O -0.806635 1.423187 8 O -0.739606 1.533981 9 O -0.715145 1.495386 10 O -0.616412 1.375913 11 O -0.579730 1.306151 12 O -0.514408 1.307216 13 O -0.487062 0.927920 14 O -0.463731 0.955478 15 O -0.419605 1.223912 16 O -0.405521 1.251556 17 O -0.399553 1.139114 18 O -0.367191 1.132781 19 O -0.351790 1.147215 20 O -0.338480 1.082922 21 O -0.334382 1.176129 22 O -0.226009 1.163136 23 O -0.210557 1.211731 24 V 0.004686 1.408221 25 V 0.025963 1.408462 26 V 0.093945 0.949268 27 V 0.110747 0.889366 28 V 0.136669 1.450636 29 V 0.141452 0.879326 30 V 0.146051 1.247703 31 V 0.156333 1.002547 32 V 0.175263 1.053448 33 V 0.204665 0.991907 34 V 0.204962 1.213897 35 V 0.238989 1.035305 36 V 0.251248 1.190355 37 V 0.296600 1.373580 38 V 0.329332 1.288192 39 V 0.366074 1.481848 40 V 0.431746 1.406026 41 V 0.474920 1.543870 42 V 0.507420 1.617611 43 V 0.518249 1.623983 44 V 0.562531 1.878328 45 V 0.565808 1.960806 46 V 0.577869 1.759963 47 V 0.611859 1.801236 48 V 0.632897 2.465380 49 V 0.641163 2.076918 50 V 0.651810 2.149945 51 V 0.689510 2.268579 52 V 0.696859 2.023886 53 V 0.758918 2.517541 54 V 0.763159 2.744276 55 V 0.824521 2.577530 56 V 0.850197 2.765673 57 V 0.865584 2.960973 58 V 0.866202 2.539936 59 V 0.871791 2.849314 60 V 0.884959 2.880659 61 V 0.898081 2.575996 62 V 0.939315 2.767016 63 V 0.962967 2.640482 64 V 0.970650 2.594720 65 V 0.991644 2.625851 66 V 1.026105 2.279434 67 V 1.071522 2.183037 68 V 1.102279 2.463843 69 V 1.132250 2.246281 70 V 1.187441 2.437573 71 V 1.260759 2.470369 72 V 1.276684 2.246182 73 V 1.403007 2.554499 74 V 1.458234 2.595453 75 V 1.501761 2.692379 76 V 1.567474 2.669098 77 V 1.637059 2.815239 78 V 1.644035 2.792761 79 V 1.729114 2.913435 80 V 1.769722 2.940573 81 V 1.803891 2.985453 82 V 1.934295 3.121298 83 V 1.942277 3.292710 84 V 1.974174 3.353205 85 V 1.975682 3.155739 86 V 2.027064 3.365603 87 V 2.058939 3.346185 88 V 2.074543 3.287675 89 V 2.094799 3.444032 90 V 2.150184 3.581576 91 V 2.209174 3.566651 92 V 2.218556 3.512130 93 V 2.237112 3.528306 94 V 2.281946 3.529243 95 V 2.291043 3.536681 96 V 2.453598 3.733703 97 V 2.544570 4.165830 98 V 2.578892 3.994279 99 V 2.618674 4.381796 100 V 2.619619 4.006614 101 V 2.703471 4.367154 102 V 2.716728 4.396264 103 V 2.876412 4.746466 104 V 3.057310 4.778657 105 V 4.140603 10.166620 106 V 4.239222 10.369350 107 V 4.282001 10.205296 108 V 4.311451 10.355091 109 V 4.445647 10.492986 110 V 4.544345 10.285318 Total kinetic energy from orbitals= 2.323018086711D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.813 0.017 131.416 8.686 -0.018 74.246 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 0.022045965 0.000272449 0.001386252 2 1 -0.005283590 0.000082089 0.001297810 3 1 -0.003395081 0.004533674 0.000292388 4 6 -0.019816834 -0.023366020 -0.003224401 5 1 0.002144947 0.000282524 -0.000126154 6 6 -0.019736247 0.023450877 -0.003239609 7 1 0.002153801 -0.000288272 -0.000132068 8 6 0.022061756 -0.000336707 0.001393499 9 1 -0.005298146 -0.000066256 0.001311094 10 1 -0.003404925 -0.004529698 0.000286218 11 6 -0.009351763 -0.027020533 0.003630702 12 1 0.007368990 0.001178177 -0.000633279 13 1 0.006223852 0.002005304 -0.002627098 14 6 -0.009282773 0.027032294 0.003637203 15 1 0.006228091 -0.002034115 -0.002627254 16 1 0.007341957 -0.001195786 -0.000625304 ------------------------------------------------------------------- Cartesian Forces: Max 0.027032294 RMS 0.010084251 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021596786 RMS 0.004627661 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04369 0.00187 0.00604 0.01279 0.01466 Eigenvalues --- 0.01568 0.02004 0.02459 0.03134 0.03231 Eigenvalues --- 0.03353 0.03403 0.04208 0.04764 0.05432 Eigenvalues --- 0.05515 0.05525 0.05699 0.06180 0.06396 Eigenvalues --- 0.06627 0.07476 0.07546 0.11817 0.11997 Eigenvalues --- 0.13163 0.16787 0.17480 0.35142 0.35304 Eigenvalues --- 0.35652 0.35971 0.36381 0.36434 0.36781 Eigenvalues --- 0.36893 0.37036 0.37189 0.37534 0.47069 Eigenvalues --- 0.47153 0.51020 Eigenvectors required to have negative eigenvalues: R4 R11 D39 D43 D2 1 0.55900 0.55893 0.20519 -0.20500 0.18378 D20 D1 D23 R14 A17 1 -0.18374 0.16591 -0.16588 -0.12163 -0.11377 RFO step: Lambda0=4.163646611D-03 Lambda=-8.07378452D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.818 Iteration 1 RMS(Cart)= 0.04887012 RMS(Int)= 0.00057724 Iteration 2 RMS(Cart)= 0.00065612 RMS(Int)= 0.00028387 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00028387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 -0.00040 0.00000 -0.00314 -0.00314 2.04827 R2 2.04454 0.00409 0.00000 0.00784 0.00784 2.05238 R3 2.60745 0.01682 0.00000 0.00511 0.00487 2.61232 R4 3.99602 0.00281 0.00000 0.20255 0.20270 4.19872 R5 2.05917 -0.00093 0.00000 -0.00110 -0.00110 2.05807 R6 2.66658 -0.01599 0.00000 -0.00815 -0.00860 2.65798 R7 2.05918 -0.00093 0.00000 -0.00111 -0.00111 2.05807 R8 2.60738 0.01684 0.00000 0.00516 0.00492 2.61230 R9 2.05138 -0.00040 0.00000 -0.00312 -0.00312 2.04826 R10 2.04452 0.00410 0.00000 0.00786 0.00786 2.05238 R11 3.99656 0.00281 0.00000 0.20221 0.20236 4.19893 R12 2.04617 0.00253 0.00000 0.00477 0.00477 2.05094 R13 2.04718 0.00026 0.00000 0.00079 0.00079 2.04797 R14 2.61118 0.02160 0.00000 0.00666 0.00711 2.61829 R15 2.04720 0.00025 0.00000 0.00077 0.00077 2.04797 R16 2.04619 0.00253 0.00000 0.00476 0.00476 2.05095 A1 1.97863 0.00130 0.00000 0.01625 0.01639 1.99502 A2 2.12519 -0.00247 0.00000 -0.01379 -0.01334 2.11184 A3 1.52526 -0.00023 0.00000 -0.03169 -0.03173 1.49353 A4 2.11112 -0.00177 0.00000 -0.00890 -0.00963 2.10149 A5 1.78128 -0.00079 0.00000 0.02256 0.02308 1.80436 A6 1.74420 0.00801 0.00000 0.02355 0.02314 1.76734 A7 2.09684 -0.00058 0.00000 -0.01842 -0.01854 2.07830 A8 2.10686 -0.00109 0.00000 0.01535 0.01511 2.12198 A9 2.06543 0.00140 0.00000 -0.00265 -0.00291 2.06253 A10 2.06546 0.00140 0.00000 -0.00266 -0.00291 2.06255 A11 2.10682 -0.00108 0.00000 0.01537 0.01513 2.12195 A12 2.09687 -0.00059 0.00000 -0.01843 -0.01855 2.07831 A13 2.12528 -0.00248 0.00000 -0.01388 -0.01343 2.11186 A14 2.11121 -0.00176 0.00000 -0.00894 -0.00967 2.10154 A15 1.74396 0.00801 0.00000 0.02363 0.02322 1.76718 A16 1.97861 0.00131 0.00000 0.01627 0.01641 1.99502 A17 1.52480 -0.00021 0.00000 -0.03140 -0.03145 1.49335 A18 1.78156 -0.00081 0.00000 0.02247 0.02300 1.80456 A19 1.56356 0.00476 0.00000 0.00946 0.00934 1.57290 A20 1.57209 0.00482 0.00000 0.00813 0.00797 1.58006 A21 1.91789 -0.00363 0.00000 -0.01045 -0.01024 1.90765 A22 1.99336 0.00094 0.00000 0.01352 0.01347 2.00683 A23 2.11023 -0.00117 0.00000 -0.00655 -0.00681 2.10342 A24 2.10572 -0.00189 0.00000 -0.00830 -0.00804 2.09767 A25 1.91789 -0.00360 0.00000 -0.01041 -0.01020 1.90769 A26 1.57186 0.00482 0.00000 0.00813 0.00797 1.57983 A27 1.56418 0.00474 0.00000 0.00921 0.00910 1.57328 A28 2.10572 -0.00190 0.00000 -0.00829 -0.00803 2.09769 A29 2.11010 -0.00117 0.00000 -0.00649 -0.00675 2.10335 A30 1.99333 0.00094 0.00000 0.01353 0.01348 2.00681 D1 2.73973 -0.00371 0.00000 0.04912 0.04916 2.78889 D2 -0.58413 -0.00534 0.00000 0.01209 0.01191 -0.57222 D3 0.01242 0.00449 0.00000 0.06409 0.06384 0.07626 D4 2.97175 0.00286 0.00000 0.02707 0.02658 2.99833 D5 -1.91853 0.00054 0.00000 0.02321 0.02286 -1.89567 D6 1.04079 -0.00109 0.00000 -0.01381 -0.01440 1.02640 D7 1.21764 -0.00045 0.00000 0.00843 0.00813 1.22577 D8 -2.92135 -0.00129 0.00000 0.00046 0.00040 -2.92095 D9 -0.92802 -0.00039 0.00000 0.01391 0.01393 -0.91410 D10 -3.08731 0.00080 0.00000 0.01927 0.01871 -3.06860 D11 -0.94312 -0.00003 0.00000 0.01130 0.01099 -0.93213 D12 1.05021 0.00086 0.00000 0.02475 0.02451 1.07472 D13 -0.90824 0.00166 0.00000 0.02679 0.02651 -0.88173 D14 1.23596 0.00082 0.00000 0.01882 0.01879 1.25474 D15 -3.05390 0.00172 0.00000 0.03227 0.03231 -3.02159 D16 -2.96285 0.00180 0.00000 0.03813 0.03865 -2.92420 D17 -0.00027 0.00001 0.00000 0.00009 0.00009 -0.00018 D18 -0.00031 0.00000 0.00000 0.00009 0.00009 -0.00022 D19 2.96227 -0.00179 0.00000 -0.03794 -0.03846 2.92380 D20 0.58375 0.00534 0.00000 -0.01191 -0.01173 0.57202 D21 -2.97167 -0.00287 0.00000 -0.02721 -0.02672 -2.99839 D22 -1.04049 0.00107 0.00000 0.01361 0.01420 -1.02629 D23 -2.74007 0.00371 0.00000 -0.04894 -0.04898 -2.78905 D24 -0.01230 -0.00449 0.00000 -0.06423 -0.06398 -0.07628 D25 1.91888 -0.00056 0.00000 -0.02341 -0.02306 1.89582 D26 3.05487 -0.00173 0.00000 -0.03239 -0.03243 3.02244 D27 -1.23496 -0.00084 0.00000 -0.01895 -0.01892 -1.25388 D28 0.90933 -0.00167 0.00000 -0.02694 -0.02666 0.88267 D29 0.92899 0.00039 0.00000 -0.01400 -0.01402 0.91497 D30 2.92235 0.00128 0.00000 -0.00056 -0.00051 2.92184 D31 -1.21655 0.00045 0.00000 -0.00855 -0.00825 -1.22480 D32 -1.04914 -0.00087 0.00000 -0.02491 -0.02467 -1.07381 D33 0.94422 0.00003 0.00000 -0.01147 -0.01116 0.93307 D34 3.08851 -0.00081 0.00000 -0.01946 -0.01890 3.06961 D35 -0.00067 0.00000 0.00000 0.00012 0.00012 -0.00055 D36 -1.78883 -0.00267 0.00000 0.00113 0.00097 -1.78786 D37 1.77996 0.00295 0.00000 0.00139 0.00132 1.78128 D38 -1.78057 -0.00295 0.00000 -0.00141 -0.00134 -1.78191 D39 2.71445 -0.00562 0.00000 -0.00040 -0.00048 2.71396 D40 0.00005 -0.00001 0.00000 -0.00013 -0.00013 -0.00008 D41 1.78779 0.00267 0.00000 -0.00092 -0.00077 1.78702 D42 -0.00038 -0.00001 0.00000 0.00009 0.00009 -0.00029 D43 -2.71477 0.00561 0.00000 0.00035 0.00044 -2.71434 Item Value Threshold Converged? Maximum Force 0.021597 0.000450 NO RMS Force 0.004628 0.000300 NO Maximum Displacement 0.155069 0.001800 NO RMS Displacement 0.049308 0.001200 NO Predicted change in Energy=-2.001555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.565635 1.394201 0.002689 2 1 0 -1.227450 1.020708 0.962358 3 1 0 -1.489393 2.471748 -0.109724 4 6 0 -2.456485 0.671551 -0.768761 5 1 0 -3.028139 1.186572 -1.539519 6 6 0 -2.458631 -0.734990 -0.768639 7 1 0 -3.032018 -1.248416 -1.539174 8 6 0 -1.569843 -1.460186 0.002785 9 1 0 -1.230205 -1.087462 0.962236 10 1 0 -1.496892 -2.537987 -0.109361 11 6 0 0.378043 -0.728586 -0.776751 12 1 0 0.898568 -1.280798 -0.000854 13 1 0 0.224032 -1.272958 -1.701108 14 6 0 0.380234 0.656952 -0.776258 15 1 0 0.228217 1.202478 -1.700264 16 1 0 0.902461 1.206901 0.000109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083897 0.000000 3 H 1.086075 1.823044 0.000000 4 C 1.382378 2.151560 2.147162 0.000000 5 H 2.135517 3.086970 2.462465 1.089084 0.000000 6 C 2.434305 2.755837 3.414200 1.406543 2.147323 7 H 3.392792 3.829237 4.273481 2.147335 2.434991 8 C 2.854389 2.681949 3.934366 2.434280 3.392736 9 H 2.681770 2.108172 3.726157 2.755764 3.829174 10 H 3.934384 3.726325 5.009741 3.414200 4.273454 11 C 2.981885 2.943152 3.764888 3.161487 3.981422 12 H 3.637022 3.277905 4.449248 3.956985 4.886147 13 H 3.635872 3.802862 4.414879 3.440285 4.080689 14 C 2.221868 2.395778 2.689471 2.836766 3.532714 15 H 2.480869 3.039995 2.662902 2.890884 3.260361 16 H 2.475195 2.344593 2.707926 3.487159 4.221432 6 7 8 9 10 6 C 0.000000 7 H 1.089083 0.000000 8 C 1.382370 2.135518 0.000000 9 H 2.151556 3.086986 1.083892 0.000000 10 H 2.147181 2.462513 1.086073 1.823037 0.000000 11 C 2.836693 3.532708 2.221976 2.395690 2.689744 12 H 3.486859 4.221017 2.474924 2.344482 2.707494 13 H 2.890603 3.260167 2.481188 3.040166 2.663744 14 C 3.161758 3.981950 2.981942 2.942592 3.765101 15 H 3.441055 4.081907 3.636369 3.802594 4.415660 16 H 3.957127 4.886522 3.636708 3.276897 4.448940 11 12 13 14 15 11 C 0.000000 12 H 1.085311 0.000000 13 H 1.083741 1.829186 0.000000 14 C 1.385540 2.150534 2.145763 0.000000 15 H 2.145771 3.082860 2.475440 1.083741 0.000000 16 H 2.150497 2.487702 3.082873 1.085316 1.829178 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 -0.426120 1.427354 0.499523 2 1 0 -0.108857 1.054269 1.466468 3 1 0 -0.348607 2.504982 0.388766 4 6 0 -1.298858 0.703687 -0.291428 5 1 0 -1.853875 1.218046 -1.074687 6 6 0 -1.299439 -0.702856 -0.291276 7 1 0 -1.855046 -1.216945 -1.074292 8 6 0 -0.427147 -1.427036 0.499685 9 1 0 -0.109258 -1.053903 1.466402 10 1 0 -0.350528 -2.504758 0.389242 11 6 0 1.536711 -0.693288 -0.236558 12 1 0 2.040538 -1.244894 0.550709 13 1 0 1.403817 -1.237860 -1.164068 14 6 0 1.537345 0.692252 -0.236094 15 1 0 1.405224 1.237579 -1.163270 16 1 0 2.041636 1.242807 0.551618 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3576713 3.5902697 2.3236042 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 225.7399997918 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= 2.20D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ts2 opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000019 0.009370 -0.000556 Ang= 1.08 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.543479307 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0101 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 0.006429068 0.000393435 -0.000738862 2 1 -0.001509246 0.000102707 0.000691882 3 1 -0.001311306 0.001010653 0.000341048 4 6 -0.005816414 -0.005285227 -0.000129009 5 1 0.000663870 0.000048426 -0.000214588 6 6 -0.005797632 0.005309321 -0.000131821 7 1 0.000668657 -0.000050055 -0.000218193 8 6 0.006430833 -0.000408231 -0.000735834 9 1 -0.001514021 -0.000100781 0.000695729 10 1 -0.001312350 -0.001007593 0.000336781 11 6 -0.003158496 -0.006825013 0.001210101 12 1 0.002421905 0.000632027 -0.000353467 13 1 0.002265987 0.000548994 -0.000803381 14 6 -0.003138617 0.006827752 0.001205248 15 1 0.002266029 -0.000559856 -0.000805037 16 1 0.002411733 -0.000636561 -0.000350599 ------------------------------------------------------------------- Cartesian Forces: Max 0.006827752 RMS 0.002741656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005312827 RMS 0.001267676 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.04162 0.00187 0.00604 0.01278 0.01466 Eigenvalues --- 0.01640 0.02003 0.02459 0.03120 0.03230 Eigenvalues --- 0.03335 0.03403 0.04147 0.04762 0.05432 Eigenvalues --- 0.05512 0.05514 0.05704 0.06144 0.06396 Eigenvalues --- 0.06475 0.07388 0.07545 0.11812 0.11980 Eigenvalues --- 0.13156 0.16672 0.17477 0.35129 0.35304 Eigenvalues --- 0.35636 0.35971 0.36381 0.36420 0.36731 Eigenvalues --- 0.36893 0.37018 0.37189 0.37432 0.47004 Eigenvalues --- 0.47145 0.50951 Eigenvectors required to have negative eigenvalues: R4 R11 D39 D43 D2 1 0.56559 0.56556 0.20127 -0.20111 0.18067 D20 D1 D23 R14 A17 1 -0.18066 0.15645 -0.15643 -0.11861 -0.11604 RFO step: Lambda0=3.315044649D-04 Lambda=-9.99354234D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02461347 RMS(Int)= 0.00013892 Iteration 2 RMS(Cart)= 0.00014145 RMS(Int)= 0.00007786 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04827 0.00011 0.00000 -0.00010 -0.00010 2.04817 R2 2.05238 0.00088 0.00000 0.00218 0.00218 2.05456 R3 2.61232 0.00446 0.00000 0.00026 0.00022 2.61254 R4 4.19872 0.00122 0.00000 0.08647 0.08649 4.28522 R5 2.05807 -0.00017 0.00000 -0.00004 -0.00004 2.05803 R6 2.65798 -0.00341 0.00000 0.00138 0.00130 2.65928 R7 2.05807 -0.00017 0.00000 -0.00004 -0.00004 2.05803 R8 2.61230 0.00447 0.00000 0.00028 0.00023 2.61253 R9 2.04826 0.00011 0.00000 -0.00009 -0.00009 2.04817 R10 2.05238 0.00088 0.00000 0.00218 0.00218 2.05456 R11 4.19893 0.00122 0.00000 0.08620 0.08622 4.28515 R12 2.05094 0.00059 0.00000 0.00169 0.00169 2.05263 R13 2.04797 0.00009 0.00000 0.00071 0.00071 2.04868 R14 2.61829 0.00531 0.00000 0.00005 0.00013 2.61842 R15 2.04797 0.00009 0.00000 0.00070 0.00070 2.04868 R16 2.05095 0.00059 0.00000 0.00169 0.00169 2.05264 A1 1.99502 0.00031 0.00000 0.00455 0.00458 1.99960 A2 2.11184 -0.00067 0.00000 -0.00537 -0.00528 2.10656 A3 1.49353 -0.00011 0.00000 -0.01383 -0.01381 1.47972 A4 2.10149 -0.00065 0.00000 -0.00598 -0.00625 2.09524 A5 1.80436 0.00007 0.00000 0.01673 0.01686 1.82121 A6 1.76734 0.00240 0.00000 0.01272 0.01260 1.77994 A7 2.07830 -0.00006 0.00000 -0.00719 -0.00725 2.07105 A8 2.12198 -0.00044 0.00000 0.00744 0.00738 2.12936 A9 2.06253 0.00036 0.00000 -0.00436 -0.00445 2.05808 A10 2.06255 0.00036 0.00000 -0.00437 -0.00446 2.05809 A11 2.12195 -0.00043 0.00000 0.00744 0.00738 2.12933 A12 2.07831 -0.00006 0.00000 -0.00719 -0.00726 2.07106 A13 2.11186 -0.00068 0.00000 -0.00540 -0.00532 2.10654 A14 2.10154 -0.00065 0.00000 -0.00602 -0.00629 2.09524 A15 1.76718 0.00240 0.00000 0.01283 0.01272 1.77990 A16 1.99502 0.00031 0.00000 0.00455 0.00458 1.99959 A17 1.49335 -0.00010 0.00000 -0.01364 -0.01363 1.47972 A18 1.80456 0.00007 0.00000 0.01661 0.01674 1.82130 A19 1.57290 0.00149 0.00000 0.00929 0.00930 1.58221 A20 1.58006 0.00150 0.00000 0.00960 0.00961 1.58967 A21 1.90765 -0.00086 0.00000 -0.00280 -0.00281 1.90484 A22 2.00683 0.00029 0.00000 0.00398 0.00389 2.01072 A23 2.10342 -0.00053 0.00000 -0.00826 -0.00833 2.09508 A24 2.09767 -0.00055 0.00000 -0.00169 -0.00165 2.09602 A25 1.90769 -0.00085 0.00000 -0.00284 -0.00285 1.90484 A26 1.57983 0.00150 0.00000 0.00965 0.00966 1.58949 A27 1.57328 0.00149 0.00000 0.00905 0.00906 1.58234 A28 2.09769 -0.00056 0.00000 -0.00168 -0.00164 2.09604 A29 2.10335 -0.00053 0.00000 -0.00819 -0.00827 2.09508 A30 2.00681 0.00029 0.00000 0.00400 0.00391 2.01072 D1 2.78889 -0.00113 0.00000 0.02069 0.02072 2.80962 D2 -0.57222 -0.00180 0.00000 -0.00170 -0.00173 -0.57396 D3 0.07626 0.00157 0.00000 0.03815 0.03807 0.11433 D4 2.99833 0.00090 0.00000 0.01575 0.01561 3.01394 D5 -1.89567 0.00005 0.00000 0.01085 0.01078 -1.88489 D6 1.02640 -0.00062 0.00000 -0.01155 -0.01167 1.01472 D7 1.22577 -0.00015 0.00000 0.00730 0.00724 1.23301 D8 -2.92095 -0.00032 0.00000 0.00888 0.00886 -2.91209 D9 -0.91410 0.00000 0.00000 0.01305 0.01307 -0.90102 D10 -3.06860 0.00015 0.00000 0.00920 0.00904 -3.05956 D11 -0.93213 -0.00002 0.00000 0.01078 0.01066 -0.92148 D12 1.07472 0.00029 0.00000 0.01495 0.01487 1.08959 D13 -0.88173 0.00049 0.00000 0.01498 0.01495 -0.86678 D14 1.25474 0.00032 0.00000 0.01655 0.01657 1.27131 D15 -3.02159 0.00064 0.00000 0.02073 0.02078 -3.00081 D16 -2.92420 0.00072 0.00000 0.02271 0.02280 -2.90140 D17 -0.00018 0.00000 0.00000 0.00009 0.00009 -0.00009 D18 -0.00022 0.00000 0.00000 0.00015 0.00015 -0.00007 D19 2.92380 -0.00071 0.00000 -0.02247 -0.02256 2.90124 D20 0.57202 0.00180 0.00000 0.00189 0.00192 0.57394 D21 -2.99839 -0.00090 0.00000 -0.01577 -0.01563 -3.01402 D22 -1.02629 0.00061 0.00000 0.01146 0.01158 -1.01471 D23 -2.78905 0.00113 0.00000 -0.02056 -0.02059 -2.80965 D24 -0.07628 -0.00156 0.00000 -0.03822 -0.03814 -0.11442 D25 1.89582 -0.00005 0.00000 -0.01099 -0.01093 1.88489 D26 3.02244 -0.00064 0.00000 -0.02117 -0.02122 3.00121 D27 -1.25388 -0.00033 0.00000 -0.01701 -0.01703 -1.27090 D28 0.88267 -0.00050 0.00000 -0.01546 -0.01543 0.86723 D29 0.91497 0.00000 0.00000 -0.01349 -0.01352 0.90145 D30 2.92184 0.00032 0.00000 -0.00934 -0.00932 2.91252 D31 -1.22480 0.00015 0.00000 -0.00778 -0.00772 -1.23252 D32 -1.07381 -0.00029 0.00000 -0.01543 -0.01535 -1.08916 D33 0.93307 0.00002 0.00000 -0.01128 -0.01115 0.92191 D34 3.06961 -0.00015 0.00000 -0.00972 -0.00956 3.06005 D35 -0.00055 0.00000 0.00000 0.00029 0.00029 -0.00026 D36 -1.78786 -0.00103 0.00000 -0.00909 -0.00911 -1.79697 D37 1.78128 0.00104 0.00000 0.00578 0.00575 1.78703 D38 -1.78191 -0.00104 0.00000 -0.00549 -0.00546 -1.78737 D39 2.71396 -0.00207 0.00000 -0.01488 -0.01487 2.69909 D40 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 D41 1.78702 0.00103 0.00000 0.00964 0.00966 1.79668 D42 -0.00029 0.00000 0.00000 0.00025 0.00025 -0.00004 D43 -2.71434 0.00207 0.00000 0.01513 0.01511 -2.69922 Item Value Threshold Converged? Maximum Force 0.005313 0.000450 NO RMS Force 0.001268 0.000300 NO Maximum Displacement 0.083804 0.001800 NO RMS Displacement 0.024601 0.001200 NO Predicted change in Energy=-3.424447D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582933 1.403323 0.001444 2 1 0 -1.233761 1.032354 0.958097 3 1 0 -1.529354 2.483343 -0.111456 4 6 0 -2.480404 0.671980 -0.754184 5 1 0 -3.046671 1.182751 -1.531688 6 6 0 -2.482510 -0.735249 -0.754173 7 1 0 -3.050356 -1.244345 -1.531622 8 6 0 -1.587152 -1.469231 0.001402 9 1 0 -1.236802 -1.099243 0.958003 10 1 0 -1.536838 -2.549418 -0.111412 11 6 0 0.407822 -0.728704 -0.781997 12 1 0 0.930727 -1.273413 -0.001158 13 1 0 0.268380 -1.271898 -1.709792 14 6 0 0.409970 0.656900 -0.781737 15 1 0 0.272254 1.200892 -1.709318 16 1 0 0.934494 1.199686 -0.000645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083846 0.000000 3 H 1.087227 1.826661 0.000000 4 C 1.382495 2.148463 2.144442 0.000000 5 H 2.131120 3.083551 2.451702 1.089062 0.000000 6 C 2.440018 2.759649 3.417737 1.407231 2.145118 7 H 3.393195 3.831720 4.269190 2.145124 2.427100 8 C 2.872557 2.701496 3.954608 2.439999 3.393165 9 H 2.701415 2.131599 3.750234 2.759594 3.831668 10 H 3.954621 3.750307 5.032767 3.417730 4.269176 11 C 3.020335 2.970531 3.810450 3.210069 4.018609 12 H 3.671976 3.304806 4.491924 3.998427 4.918836 13 H 3.675934 3.831923 4.459637 3.499666 4.128751 14 C 2.267638 2.422776 2.747026 2.890545 3.575935 15 H 2.531680 3.067831 2.728302 2.961275 3.323724 16 H 2.525650 2.376661 2.780396 3.536640 4.265448 6 7 8 9 10 6 C 0.000000 7 H 1.089062 0.000000 8 C 1.382494 2.131127 0.000000 9 H 2.148447 3.083547 1.083846 0.000000 10 H 2.144446 2.451723 1.087227 1.826658 0.000000 11 C 2.890473 3.575866 2.267602 2.422744 2.747069 12 H 3.536501 4.265230 2.525484 2.376659 2.780149 13 H 2.961181 3.323629 2.531822 3.067981 2.728679 14 C 3.210184 4.018821 3.020304 2.970284 3.810496 15 H 3.499952 4.129225 3.676073 3.831771 4.459927 16 H 3.998461 4.918964 3.671760 3.304331 4.491719 11 12 13 14 15 11 C 0.000000 12 H 1.086207 0.000000 13 H 1.084115 1.832521 0.000000 14 C 1.385606 2.146298 2.145133 0.000000 15 H 2.145145 3.077919 2.472794 1.084113 0.000000 16 H 2.146296 2.473102 3.077925 1.086208 1.832520 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 -0.445812 1.436323 0.492184 2 1 0 -0.126160 1.065897 1.459309 3 1 0 -0.390276 2.516414 0.380915 4 6 0 -1.318201 0.703663 -0.291039 5 1 0 -1.860637 1.213589 -1.085895 6 6 0 -1.318296 -0.703568 -0.290967 7 1 0 -1.860857 -1.213511 -1.085726 8 6 0 -0.445926 -1.436234 0.492269 9 1 0 -0.126151 -1.065702 1.459311 10 1 0 -0.390571 -2.516354 0.381178 11 6 0 1.571483 -0.692890 -0.228509 12 1 0 2.070523 -1.236815 0.568329 13 1 0 1.461860 -1.236325 -1.160157 14 6 0 1.571643 0.692715 -0.228306 15 1 0 1.462186 1.236469 -1.159785 16 1 0 2.070740 1.236287 0.568738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3392071 3.4762279 2.2652110 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 224.2188346528 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ts2 opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000007 0.003615 -0.000154 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.543869364 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0102 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 0.000432711 0.000144477 -0.000121578 2 1 -0.000135179 0.000098918 0.000171307 3 1 -0.000058342 0.000046206 0.000130472 4 6 -0.000623121 -0.000414848 -0.000201073 5 1 -0.000102457 0.000009751 0.000067774 6 6 -0.000619608 0.000420477 -0.000202566 7 1 -0.000101150 -0.000009166 0.000066739 8 6 0.000430531 -0.000145834 -0.000118585 9 1 -0.000135017 -0.000100231 0.000171919 10 1 -0.000056314 -0.000045756 0.000128240 11 6 -0.000146882 -0.000587732 0.000131407 12 1 0.000277253 0.000045503 -0.000112779 13 1 0.000354715 0.000045676 -0.000062911 14 6 -0.000149615 0.000586879 0.000128383 15 1 0.000357493 -0.000048713 -0.000065059 16 1 0.000274983 -0.000045607 -0.000111690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623121 RMS 0.000252127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659636 RMS 0.000182403 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03997 0.00187 0.00604 0.01263 0.01465 Eigenvalues --- 0.01779 0.02003 0.02458 0.03083 0.03229 Eigenvalues --- 0.03294 0.03402 0.04056 0.04760 0.05432 Eigenvalues --- 0.05456 0.05513 0.05720 0.06035 0.06342 Eigenvalues --- 0.06395 0.07330 0.07544 0.11803 0.11956 Eigenvalues --- 0.13144 0.16543 0.17472 0.35105 0.35303 Eigenvalues --- 0.35606 0.35971 0.36381 0.36392 0.36656 Eigenvalues --- 0.36893 0.37001 0.37189 0.37358 0.46936 Eigenvalues --- 0.47135 0.50893 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 D20 1 0.57143 0.57143 -0.19809 0.19808 -0.17739 D2 D23 D1 A17 A3 1 0.17733 -0.14539 0.14538 -0.11775 -0.11770 RFO step: Lambda0=2.515971124D-07 Lambda=-2.99891402D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00490957 RMS(Int)= 0.00000777 Iteration 2 RMS(Cart)= 0.00000753 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04817 0.00007 0.00000 0.00030 0.00030 2.04848 R2 2.05456 0.00003 0.00000 0.00014 0.00014 2.05470 R3 2.61254 0.00066 0.00000 0.00096 0.00096 2.61350 R4 4.28522 0.00047 0.00000 0.00878 0.00878 4.29400 R5 2.05803 0.00001 0.00000 0.00004 0.00004 2.05807 R6 2.65928 -0.00019 0.00000 0.00002 0.00002 2.65930 R7 2.05803 0.00001 0.00000 0.00005 0.00005 2.05807 R8 2.61253 0.00066 0.00000 0.00095 0.00095 2.61349 R9 2.04817 0.00007 0.00000 0.00030 0.00030 2.04847 R10 2.05456 0.00003 0.00000 0.00013 0.00013 2.05470 R11 4.28515 0.00046 0.00000 0.00891 0.00891 4.29406 R12 2.05263 0.00003 0.00000 0.00016 0.00016 2.05279 R13 2.04868 -0.00001 0.00000 0.00014 0.00014 2.04882 R14 2.61842 0.00057 0.00000 0.00075 0.00076 2.61917 R15 2.04868 -0.00001 0.00000 0.00014 0.00014 2.04882 R16 2.05264 0.00003 0.00000 0.00016 0.00016 2.05279 A1 1.99960 -0.00003 0.00000 -0.00090 -0.00090 1.99870 A2 2.10656 -0.00004 0.00000 -0.00067 -0.00067 2.10590 A3 1.47972 -0.00012 0.00000 -0.00186 -0.00186 1.47787 A4 2.09524 -0.00007 0.00000 -0.00053 -0.00055 2.09469 A5 1.82121 -0.00004 0.00000 0.00256 0.00257 1.82378 A6 1.77994 0.00043 0.00000 0.00378 0.00377 1.78371 A7 2.07105 0.00009 0.00000 -0.00004 -0.00004 2.07101 A8 2.12936 -0.00013 0.00000 0.00074 0.00074 2.13010 A9 2.05808 0.00004 0.00000 -0.00029 -0.00029 2.05779 A10 2.05809 0.00003 0.00000 -0.00030 -0.00030 2.05779 A11 2.12933 -0.00012 0.00000 0.00077 0.00076 2.13010 A12 2.07106 0.00008 0.00000 -0.00005 -0.00005 2.07101 A13 2.10654 -0.00004 0.00000 -0.00064 -0.00064 2.10590 A14 2.09524 -0.00007 0.00000 -0.00053 -0.00054 2.09470 A15 1.77990 0.00043 0.00000 0.00381 0.00380 1.78370 A16 1.99959 -0.00003 0.00000 -0.00089 -0.00089 1.99870 A17 1.47972 -0.00012 0.00000 -0.00188 -0.00188 1.47784 A18 1.82130 -0.00004 0.00000 0.00249 0.00249 1.82379 A19 1.58221 0.00017 0.00000 0.00244 0.00245 1.58465 A20 1.58967 0.00022 0.00000 0.00361 0.00361 1.59329 A21 1.90484 -0.00012 0.00000 -0.00028 -0.00028 1.90456 A22 2.01072 -0.00001 0.00000 -0.00051 -0.00052 2.01020 A23 2.09508 -0.00005 0.00000 -0.00150 -0.00150 2.09358 A24 2.09602 -0.00005 0.00000 -0.00039 -0.00040 2.09562 A25 1.90484 -0.00011 0.00000 -0.00026 -0.00026 1.90457 A26 1.58949 0.00022 0.00000 0.00376 0.00377 1.59326 A27 1.58234 0.00017 0.00000 0.00235 0.00236 1.58470 A28 2.09604 -0.00005 0.00000 -0.00042 -0.00043 2.09562 A29 2.09508 -0.00005 0.00000 -0.00150 -0.00150 2.09358 A30 2.01072 -0.00001 0.00000 -0.00051 -0.00052 2.01019 D1 2.80962 -0.00023 0.00000 -0.00528 -0.00528 2.80433 D2 -0.57396 -0.00026 0.00000 -0.00332 -0.00332 -0.57728 D3 0.11433 0.00012 0.00000 0.00036 0.00036 0.11469 D4 3.01394 0.00009 0.00000 0.00232 0.00232 3.01626 D5 -1.88489 -0.00012 0.00000 -0.00537 -0.00538 -1.89027 D6 1.01472 -0.00014 0.00000 -0.00341 -0.00342 1.01130 D7 1.23301 0.00001 0.00000 0.00197 0.00197 1.23498 D8 -2.91209 0.00001 0.00000 0.00304 0.00304 -2.90905 D9 -0.90102 0.00002 0.00000 0.00267 0.00268 -0.89835 D10 -3.05956 -0.00005 0.00000 0.00063 0.00063 -3.05893 D11 -0.92148 -0.00004 0.00000 0.00171 0.00170 -0.91978 D12 1.08959 -0.00004 0.00000 0.00134 0.00133 1.09093 D13 -0.86678 0.00006 0.00000 0.00294 0.00294 -0.86383 D14 1.27131 0.00007 0.00000 0.00401 0.00401 1.27532 D15 -3.00081 0.00007 0.00000 0.00364 0.00365 -2.99716 D16 -2.90140 0.00002 0.00000 -0.00192 -0.00191 -2.90331 D17 -0.00009 0.00000 0.00000 0.00008 0.00008 0.00000 D18 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D19 2.90124 -0.00002 0.00000 0.00206 0.00206 2.90330 D20 0.57394 0.00025 0.00000 0.00332 0.00332 0.57726 D21 -3.01402 -0.00009 0.00000 -0.00224 -0.00224 -3.01626 D22 -1.01471 0.00014 0.00000 0.00341 0.00342 -1.01129 D23 -2.80965 0.00023 0.00000 0.00530 0.00530 -2.80435 D24 -0.11442 -0.00012 0.00000 -0.00026 -0.00026 -0.11468 D25 1.88489 0.00012 0.00000 0.00540 0.00540 1.89029 D26 3.00121 -0.00007 0.00000 -0.00405 -0.00406 2.99715 D27 -1.27090 -0.00007 0.00000 -0.00442 -0.00443 -1.27533 D28 0.86723 -0.00006 0.00000 -0.00339 -0.00339 0.86384 D29 0.90145 -0.00002 0.00000 -0.00311 -0.00311 0.89835 D30 2.91252 -0.00002 0.00000 -0.00348 -0.00347 2.90905 D31 -1.23252 -0.00001 0.00000 -0.00244 -0.00244 -1.23496 D32 -1.08916 0.00004 0.00000 -0.00177 -0.00177 -1.09092 D33 0.92191 0.00004 0.00000 -0.00214 -0.00213 0.91978 D34 3.06005 0.00005 0.00000 -0.00110 -0.00110 3.05895 D35 -0.00026 0.00000 0.00000 0.00025 0.00025 0.00000 D36 -1.79697 -0.00017 0.00000 -0.00409 -0.00409 -1.80106 D37 1.78703 0.00011 0.00000 0.00230 0.00230 1.78933 D38 -1.78737 -0.00011 0.00000 -0.00190 -0.00190 -1.78927 D39 2.69909 -0.00028 0.00000 -0.00624 -0.00624 2.69285 D40 -0.00009 0.00000 0.00000 0.00015 0.00015 0.00006 D41 1.79668 0.00017 0.00000 0.00441 0.00441 1.80108 D42 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00002 D43 -2.69922 0.00028 0.00000 0.00646 0.00645 -2.69277 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000182 0.000300 YES Maximum Displacement 0.019572 0.001800 NO RMS Displacement 0.004908 0.001200 NO Predicted change in Energy=-1.488031D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584496 1.404459 -0.000694 2 1 0 -1.234485 1.034877 0.956370 3 1 0 -1.533851 2.484747 -0.113083 4 6 0 -2.484513 0.672023 -0.753157 5 1 0 -3.055122 1.182573 -1.527657 6 6 0 -2.486618 -0.735216 -0.753220 7 1 0 -3.058758 -1.243990 -1.527760 8 6 0 -1.588796 -1.470402 -0.000826 9 1 0 -1.237667 -1.101943 0.956261 10 1 0 -1.541374 -2.550826 -0.113305 11 6 0 0.412234 -0.728905 -0.781525 12 1 0 0.935592 -1.272105 0.000177 13 1 0 0.278736 -1.271906 -1.710392 14 6 0 0.414291 0.657099 -0.781450 15 1 0 0.282383 1.200589 -1.710258 16 1 0 0.939307 1.198653 0.000283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084007 0.000000 3 H 1.087298 1.826327 0.000000 4 C 1.383002 2.148655 2.144626 0.000000 5 H 2.131570 3.083331 2.451722 1.089085 0.000000 6 C 2.440969 2.761117 3.418435 1.407240 2.144962 7 H 3.394063 3.833029 4.269676 2.144964 2.426566 8 C 2.874864 2.705214 3.957123 2.440962 3.394054 9 H 2.705200 2.136823 3.754406 2.761103 3.833015 10 H 3.957123 3.754418 5.035578 3.418432 4.269672 11 C 3.024545 2.973700 3.815969 3.217849 4.029022 12 H 3.676253 3.308429 4.497211 4.005529 4.928034 13 H 3.682069 3.837019 4.466465 3.511511 4.143968 14 C 2.272285 2.425118 2.753592 2.898981 3.587447 15 H 2.539569 3.072337 2.738382 2.975086 3.342545 16 H 2.532181 2.380398 2.789874 3.545075 4.276719 6 7 8 9 10 6 C 0.000000 7 H 1.089086 0.000000 8 C 1.382997 2.131567 0.000000 9 H 2.148649 3.083328 1.084006 0.000000 10 H 2.144626 2.451726 1.087298 1.826327 0.000000 11 C 2.898997 3.587473 2.272319 2.425125 2.753633 12 H 3.545050 4.276706 2.532165 2.380358 2.789868 13 H 2.975131 3.342604 2.539626 3.072362 2.738453 14 C 3.217858 4.029043 3.024565 2.973690 3.815996 15 H 3.511500 4.143971 3.682073 3.836995 4.466482 16 H 4.005568 4.928077 3.676297 3.308451 4.497251 11 12 13 14 15 11 C 0.000000 12 H 1.086291 0.000000 13 H 1.084189 1.832350 0.000000 14 C 1.386006 2.145815 2.145313 0.000000 15 H 2.145310 3.076765 2.472498 1.084189 0.000000 16 H 2.145812 2.470760 3.076755 1.086291 1.832350 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 -0.447150 1.437445 0.490092 2 1 0 -0.126857 1.068416 1.457719 3 1 0 -0.394564 2.517799 0.379251 4 6 0 -1.322011 0.703667 -0.290219 5 1 0 -1.868734 1.213352 -1.082317 6 6 0 -1.322073 -0.703573 -0.290218 7 1 0 -1.868848 -1.213214 -1.082310 8 6 0 -0.447277 -1.437420 0.490091 9 1 0 -0.126937 -1.068407 1.457707 10 1 0 -0.394777 -2.517779 0.379258 11 6 0 1.576225 -0.693056 -0.227400 12 1 0 2.075542 -1.235458 0.570416 13 1 0 1.472774 -1.236293 -1.159954 14 6 0 1.576270 0.692950 -0.227388 15 1 0 1.472831 1.236205 -1.159933 16 1 0 2.075671 1.235302 0.570410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3388636 3.4595684 2.2561216 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 223.9902177625 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ts2 opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000168 -0.000009 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.543885361 A.U. after 9 cycles NFock= 9 Conv=0.44D-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 -0.000040676 -0.000030318 -0.000014666 2 1 0.000004087 0.000015633 -0.000013381 3 1 0.000032837 -0.000002175 0.000024922 4 6 -0.000050114 -0.000004455 -0.000012359 5 1 -0.000009489 0.000007917 0.000016489 6 6 -0.000051597 0.000007277 -0.000014253 7 1 -0.000009286 -0.000007647 0.000016392 8 6 -0.000037843 0.000028134 -0.000013520 9 1 0.000004260 -0.000015648 -0.000012893 10 1 0.000032804 0.000002026 0.000024725 11 6 0.000048326 0.000011881 0.000010191 12 1 -0.000007986 -0.000025261 -0.000017820 13 1 0.000022215 0.000009263 0.000007698 14 6 0.000048420 -0.000012444 0.000007876 15 1 0.000024880 -0.000009971 0.000007246 16 1 -0.000010837 0.000025789 -0.000016646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051597 RMS 0.000022607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088508 RMS 0.000022966 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04114 0.00188 0.00604 0.01328 0.01466 Eigenvalues --- 0.01785 0.02003 0.02458 0.03093 0.03228 Eigenvalues --- 0.03262 0.03402 0.04111 0.04759 0.05260 Eigenvalues --- 0.05431 0.05513 0.05700 0.05986 0.06338 Eigenvalues --- 0.06394 0.07362 0.07544 0.11804 0.11937 Eigenvalues --- 0.13143 0.16293 0.17471 0.35096 0.35303 Eigenvalues --- 0.35589 0.35971 0.36381 0.36388 0.36632 Eigenvalues --- 0.36893 0.37001 0.37189 0.37362 0.46916 Eigenvalues --- 0.47133 0.50898 Eigenvectors required to have negative eigenvalues: R11 R4 D39 D43 D20 1 0.57603 0.57595 0.19334 -0.19332 -0.17384 D2 D1 D23 A17 A3 1 0.17379 0.14122 -0.14120 -0.12092 -0.12085 RFO step: Lambda0=5.505248052D-08 Lambda=-4.86934540D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058019 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04848 -0.00002 0.00000 -0.00003 -0.00003 2.04844 R2 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R3 2.61350 0.00003 0.00000 0.00013 0.00013 2.61363 R4 4.29400 0.00006 0.00000 -0.00025 -0.00025 4.29374 R5 2.05807 0.00000 0.00000 -0.00002 -0.00002 2.05806 R6 2.65930 -0.00002 0.00000 -0.00006 -0.00006 2.65924 R7 2.05807 0.00000 0.00000 -0.00002 -0.00002 2.05806 R8 2.61349 0.00003 0.00000 0.00014 0.00014 2.61363 R9 2.04847 -0.00002 0.00000 -0.00003 -0.00003 2.04844 R10 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R11 4.29406 0.00006 0.00000 -0.00030 -0.00030 4.29376 R12 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 R13 2.04882 -0.00001 0.00000 0.00000 0.00000 2.04882 R14 2.61917 0.00001 0.00000 0.00012 0.00012 2.61929 R15 2.04882 -0.00001 0.00000 -0.00001 -0.00001 2.04882 R16 2.05279 0.00000 0.00000 -0.00001 -0.00001 2.05278 A1 1.99870 -0.00001 0.00000 -0.00033 -0.00033 1.99837 A2 2.10590 0.00001 0.00000 -0.00010 -0.00010 2.10580 A3 1.47787 -0.00005 0.00000 -0.00031 -0.00031 1.47756 A4 2.09469 0.00000 0.00000 0.00023 0.00023 2.09492 A5 1.82378 -0.00004 0.00000 -0.00017 -0.00017 1.82361 A6 1.78371 0.00009 0.00000 0.00081 0.00081 1.78452 A7 2.07101 0.00001 0.00000 0.00006 0.00006 2.07107 A8 2.13010 -0.00003 0.00000 -0.00020 -0.00020 2.12990 A9 2.05779 0.00002 0.00000 0.00021 0.00021 2.05800 A10 2.05779 0.00002 0.00000 0.00020 0.00020 2.05800 A11 2.13010 -0.00003 0.00000 -0.00020 -0.00020 2.12990 A12 2.07101 0.00001 0.00000 0.00005 0.00005 2.07107 A13 2.10590 0.00001 0.00000 -0.00010 -0.00010 2.10580 A14 2.09470 0.00000 0.00000 0.00022 0.00022 2.09492 A15 1.78370 0.00009 0.00000 0.00082 0.00082 1.78453 A16 1.99870 -0.00001 0.00000 -0.00033 -0.00033 1.99837 A17 1.47784 -0.00005 0.00000 -0.00029 -0.00029 1.47755 A18 1.82379 -0.00004 0.00000 -0.00018 -0.00018 1.82361 A19 1.58465 0.00000 0.00000 -0.00006 -0.00006 1.58459 A20 1.59329 0.00002 0.00000 0.00061 0.00061 1.59390 A21 1.90456 -0.00002 0.00000 -0.00009 -0.00009 1.90448 A22 2.01020 -0.00001 0.00000 -0.00024 -0.00024 2.00996 A23 2.09358 0.00001 0.00000 0.00026 0.00026 2.09384 A24 2.09562 0.00000 0.00000 -0.00023 -0.00023 2.09540 A25 1.90457 -0.00002 0.00000 -0.00010 -0.00010 1.90448 A26 1.59326 0.00003 0.00000 0.00064 0.00064 1.59390 A27 1.58470 -0.00001 0.00000 -0.00012 -0.00012 1.58458 A28 2.09562 0.00000 0.00000 -0.00022 -0.00022 2.09539 A29 2.09358 0.00001 0.00000 0.00027 0.00027 2.09384 A30 2.01019 -0.00001 0.00000 -0.00024 -0.00024 2.00996 D1 2.80433 -0.00002 0.00000 -0.00089 -0.00089 2.80345 D2 -0.57728 -0.00002 0.00000 -0.00056 -0.00056 -0.57784 D3 0.11469 0.00000 0.00000 -0.00029 -0.00029 0.11440 D4 3.01626 -0.00001 0.00000 0.00004 0.00004 3.01629 D5 -1.89027 -0.00002 0.00000 -0.00079 -0.00079 -1.89105 D6 1.01130 -0.00002 0.00000 -0.00046 -0.00046 1.01084 D7 1.23498 0.00000 0.00000 0.00006 0.00006 1.23504 D8 -2.90905 0.00001 0.00000 0.00006 0.00006 -2.90899 D9 -0.89835 -0.00001 0.00000 -0.00016 -0.00016 -0.89851 D10 -3.05893 -0.00002 0.00000 -0.00036 -0.00036 -3.05930 D11 -0.91978 -0.00002 0.00000 -0.00036 -0.00036 -0.92013 D12 1.09093 -0.00003 0.00000 -0.00058 -0.00058 1.09035 D13 -0.86383 0.00000 0.00000 0.00020 0.00020 -0.86363 D14 1.27532 0.00000 0.00000 0.00021 0.00021 1.27553 D15 -2.99716 -0.00001 0.00000 -0.00001 -0.00001 -2.99717 D16 -2.90331 0.00001 0.00000 -0.00030 -0.00030 -2.90361 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 2.90330 -0.00001 0.00000 0.00031 0.00031 2.90361 D20 0.57726 0.00002 0.00000 0.00059 0.00059 0.57785 D21 -3.01626 0.00001 0.00000 -0.00003 -0.00003 -3.01629 D22 -1.01129 0.00002 0.00000 0.00046 0.00046 -1.01083 D23 -2.80435 0.00002 0.00000 0.00091 0.00091 -2.80344 D24 -0.11468 0.00000 0.00000 0.00028 0.00028 -0.11440 D25 1.89029 0.00002 0.00000 0.00078 0.00078 1.89106 D26 2.99715 0.00001 0.00000 -0.00002 -0.00002 2.99714 D27 -1.27533 -0.00001 0.00000 -0.00024 -0.00024 -1.27557 D28 0.86384 0.00000 0.00000 -0.00025 -0.00025 0.86359 D29 0.89835 0.00001 0.00000 0.00012 0.00012 0.89847 D30 2.90905 -0.00001 0.00000 -0.00010 -0.00010 2.90895 D31 -1.23496 0.00000 0.00000 -0.00011 -0.00011 -1.23508 D32 -1.09092 0.00003 0.00000 0.00054 0.00054 -1.09039 D33 0.91978 0.00002 0.00000 0.00031 0.00031 0.92009 D34 3.05895 0.00002 0.00000 0.00030 0.00030 3.05926 D35 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D36 -1.80106 -0.00002 0.00000 -0.00061 -0.00061 -1.80167 D37 1.78933 -0.00001 0.00000 -0.00006 -0.00006 1.78927 D38 -1.78927 0.00001 0.00000 0.00003 0.00003 -1.78924 D39 2.69285 0.00000 0.00000 -0.00060 -0.00060 2.69225 D40 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00001 D41 1.80108 0.00002 0.00000 0.00062 0.00062 1.80171 D42 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 D43 -2.69277 0.00000 0.00000 0.00054 0.00054 -2.69222 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.002214 0.001800 NO RMS Displacement 0.000580 0.001200 YES Predicted change in Energy=-2.159393D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584436 1.404248 -0.001121 2 1 0 -1.234379 1.034643 0.955898 3 1 0 -1.533533 2.484556 -0.113197 4 6 0 -2.485056 0.672015 -0.753189 5 1 0 -3.056293 1.182762 -1.527083 6 6 0 -2.487157 -0.735192 -0.753258 7 1 0 -3.059916 -1.244156 -1.527202 8 6 0 -1.588727 -1.470186 -0.001263 9 1 0 -1.237570 -1.101729 0.955796 10 1 0 -1.541052 -2.550630 -0.113452 11 6 0 0.412479 -0.728943 -0.781287 12 1 0 0.935493 -1.272367 0.000481 13 1 0 0.279826 -1.271746 -1.710388 14 6 0 0.414537 0.657126 -0.781237 15 1 0 0.283480 1.200387 -1.710297 16 1 0 0.939169 1.198942 0.000563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083989 0.000000 3 H 1.087298 1.826117 0.000000 4 C 1.383072 2.148644 2.144829 0.000000 5 H 2.131661 3.083262 2.452048 1.089076 0.000000 6 C 2.440864 2.760975 3.418458 1.407208 2.145057 7 H 3.394114 3.832923 4.269958 2.145057 2.426921 8 C 2.874437 2.704790 3.956711 2.440865 3.394115 9 H 2.704797 2.136375 3.753902 2.760981 3.832929 10 H 3.956711 3.753897 5.035191 3.418456 4.269956 11 C 3.024373 2.973245 3.815741 3.218568 4.030286 12 H 3.676182 3.308090 4.497053 4.006094 4.929043 13 H 3.682120 3.836838 4.466440 3.512692 4.145829 14 C 2.272150 2.424681 2.753317 2.899767 3.588766 15 H 2.540070 3.072452 2.738860 2.976580 3.344842 16 H 2.531944 2.379910 2.789266 3.545577 4.277579 6 7 8 9 10 6 C 0.000000 7 H 1.089076 0.000000 8 C 1.383072 2.131661 0.000000 9 H 2.148646 3.083263 1.083989 0.000000 10 H 2.144826 2.452042 1.087298 1.826118 0.000000 11 C 2.899778 3.588782 2.272158 2.424683 2.753331 12 H 3.545590 4.277605 2.531960 2.379904 2.789303 13 H 2.976606 3.344876 2.540074 3.072447 2.738859 14 C 3.218565 4.030280 3.024382 2.973266 3.815752 15 H 3.512666 4.145794 3.682108 3.836845 4.466426 16 H 4.006099 4.929044 3.676208 3.308134 4.497087 11 12 13 14 15 11 C 0.000000 12 H 1.086285 0.000000 13 H 1.084186 1.832204 0.000000 14 C 1.386071 2.146024 2.145231 0.000000 15 H 2.145230 3.076750 2.472135 1.084186 0.000000 16 H 2.146027 2.471312 3.076749 1.086285 1.832204 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 -0.446996 1.437219 0.489790 2 1 0 -0.126493 1.068178 1.457323 3 1 0 -0.394212 2.517596 0.379260 4 6 0 -1.322570 0.703616 -0.290008 5 1 0 -1.870081 1.213481 -1.081436 6 6 0 -1.322585 -0.703592 -0.290011 7 1 0 -1.870106 -1.213440 -1.081443 8 6 0 -0.447026 -1.437219 0.489781 9 1 0 -0.126517 -1.068197 1.457319 10 1 0 -0.394267 -2.517596 0.379238 11 6 0 1.576496 -0.693046 -0.227346 12 1 0 2.075609 -1.235658 0.570447 13 1 0 1.473768 -1.236088 -1.160090 14 6 0 1.576500 0.693025 -0.227359 15 1 0 1.473759 1.236047 -1.160114 16 1 0 2.075624 1.235654 0.570415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400402 3.4584456 2.2556438 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 223.9832402506 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ts2 opt2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000050 -0.000015 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.543885616 A.U. after 8 cycles NFock= 8 Conv=0.30D-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 -0.000004276 -0.000009365 -0.000002999 2 1 0.000003966 -0.000002710 -0.000003606 3 1 0.000008517 -0.000000399 0.000002185 4 6 -0.000009368 0.000005231 0.000000205 5 1 -0.000000920 0.000000579 0.000001175 6 6 -0.000008769 -0.000005120 -0.000000013 7 1 -0.000000906 -0.000000554 0.000001149 8 6 -0.000004683 0.000009259 -0.000003040 9 1 0.000003984 0.000002864 -0.000003812 10 1 0.000008847 0.000000382 0.000002342 11 6 0.000007857 0.000001680 0.000002605 12 1 -0.000005575 -0.000004549 0.000000017 13 1 -0.000000365 0.000003519 0.000000677 14 6 0.000007006 -0.000001665 0.000002322 15 1 0.000000223 -0.000003498 0.000000547 16 1 -0.000005539 0.000004346 0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009368 RMS 0.000004441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019502 RMS 0.000004808 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03980 0.00188 0.00605 0.01422 0.01466 Eigenvalues --- 0.01780 0.02003 0.02458 0.03140 0.03215 Eigenvalues --- 0.03229 0.03402 0.04144 0.04759 0.05007 Eigenvalues --- 0.05431 0.05513 0.05633 0.05950 0.06358 Eigenvalues --- 0.06394 0.07338 0.07544 0.11804 0.11925 Eigenvalues --- 0.13143 0.15884 0.17471 0.35099 0.35303 Eigenvalues --- 0.35603 0.35971 0.36381 0.36390 0.36636 Eigenvalues --- 0.36893 0.37001 0.37189 0.37362 0.46907 Eigenvalues --- 0.47133 0.50886 Eigenvectors required to have negative eigenvalues: R4 R11 D39 D43 D2 1 0.58233 0.58206 0.18453 -0.18426 0.17257 D20 D1 D23 R14 A3 1 -0.17178 0.12936 -0.12885 -0.11654 -0.11645 RFO step: Lambda0=9.623378483D-12 Lambda=-2.50565857D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013750 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R2 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R3 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R4 4.29374 0.00000 0.00000 -0.00006 -0.00006 4.29368 R5 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R6 2.65924 0.00000 0.00000 0.00002 0.00002 2.65926 R7 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R8 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R9 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R10 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R11 4.29376 0.00000 0.00000 -0.00005 -0.00005 4.29371 R12 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R13 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R14 2.61929 -0.00001 0.00000 -0.00001 -0.00001 2.61928 R15 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R16 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 A1 1.99837 0.00000 0.00000 -0.00004 -0.00004 1.99833 A2 2.10580 0.00000 0.00000 -0.00003 -0.00003 2.10577 A3 1.47756 -0.00001 0.00000 -0.00013 -0.00013 1.47743 A4 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A5 1.82361 -0.00001 0.00000 -0.00012 -0.00012 1.82349 A6 1.78452 0.00002 0.00000 0.00018 0.00018 1.78470 A7 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A8 2.12990 -0.00001 0.00000 -0.00007 -0.00007 2.12982 A9 2.05800 0.00000 0.00000 0.00004 0.00004 2.05804 A10 2.05800 0.00000 0.00000 0.00004 0.00004 2.05804 A11 2.12990 -0.00001 0.00000 -0.00007 -0.00007 2.12983 A12 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A13 2.10580 0.00000 0.00000 -0.00003 -0.00003 2.10577 A14 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A15 1.78453 0.00002 0.00000 0.00017 0.00017 1.78470 A16 1.99837 0.00000 0.00000 -0.00004 -0.00004 1.99833 A17 1.47755 -0.00001 0.00000 -0.00014 -0.00014 1.47742 A18 1.82361 -0.00001 0.00000 -0.00012 -0.00012 1.82349 A19 1.58459 0.00000 0.00000 -0.00012 -0.00012 1.58447 A20 1.59390 0.00000 0.00000 0.00008 0.00008 1.59398 A21 1.90448 0.00000 0.00000 -0.00003 -0.00003 1.90445 A22 2.00996 0.00000 0.00000 -0.00001 -0.00001 2.00995 A23 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A24 2.09540 0.00000 0.00000 -0.00005 -0.00005 2.09535 A25 1.90448 0.00000 0.00000 -0.00003 -0.00003 1.90445 A26 1.59390 0.00000 0.00000 0.00010 0.00010 1.59400 A27 1.58458 0.00000 0.00000 -0.00012 -0.00012 1.58446 A28 2.09539 0.00000 0.00000 -0.00005 -0.00005 2.09534 A29 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A30 2.00996 0.00000 0.00000 -0.00001 -0.00001 2.00994 D1 2.80345 0.00000 0.00000 -0.00007 -0.00007 2.80337 D2 -0.57784 0.00000 0.00000 -0.00001 -0.00001 -0.57785 D3 0.11440 0.00000 0.00000 -0.00010 -0.00010 0.11429 D4 3.01629 0.00000 0.00000 -0.00004 -0.00004 3.01625 D5 -1.89105 0.00000 0.00000 -0.00013 -0.00013 -1.89119 D6 1.01084 0.00000 0.00000 -0.00007 -0.00007 1.01078 D7 1.23504 0.00000 0.00000 -0.00006 -0.00006 1.23498 D8 -2.90899 0.00000 0.00000 -0.00008 -0.00008 -2.90907 D9 -0.89851 0.00000 0.00000 -0.00009 -0.00009 -0.89860 D10 -3.05930 -0.00001 0.00000 -0.00013 -0.00013 -3.05943 D11 -0.92013 0.00000 0.00000 -0.00015 -0.00015 -0.92029 D12 1.09035 0.00000 0.00000 -0.00017 -0.00017 1.09018 D13 -0.86363 0.00000 0.00000 0.00000 0.00000 -0.86363 D14 1.27553 0.00000 0.00000 -0.00002 -0.00002 1.27551 D15 -2.99717 0.00000 0.00000 -0.00003 -0.00003 -2.99721 D16 -2.90361 0.00000 0.00000 -0.00006 -0.00006 -2.90367 D17 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.90361 0.00000 0.00000 0.00007 0.00007 2.90368 D20 0.57785 0.00000 0.00000 0.00000 0.00000 0.57785 D21 -3.01629 0.00000 0.00000 0.00004 0.00004 -3.01625 D22 -1.01083 0.00000 0.00000 0.00006 0.00006 -1.01077 D23 -2.80344 0.00000 0.00000 0.00007 0.00007 -2.80337 D24 -0.11440 0.00000 0.00000 0.00011 0.00011 -0.11428 D25 1.89106 0.00000 0.00000 0.00013 0.00013 1.89120 D26 2.99714 0.00000 0.00000 0.00002 0.00002 2.99716 D27 -1.27557 0.00000 0.00000 0.00001 0.00001 -1.27556 D28 0.86359 0.00000 0.00000 -0.00002 -0.00002 0.86358 D29 0.89847 0.00000 0.00000 0.00008 0.00008 0.89855 D30 2.90895 0.00000 0.00000 0.00007 0.00007 2.90901 D31 -1.23508 0.00000 0.00000 0.00004 0.00004 -1.23503 D32 -1.09039 0.00000 0.00000 0.00015 0.00015 -1.09023 D33 0.92009 0.00000 0.00000 0.00014 0.00014 0.92024 D34 3.05926 0.00001 0.00000 0.00011 0.00011 3.05937 D35 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D36 -1.80167 0.00000 0.00000 -0.00007 -0.00007 -1.80174 D37 1.78927 -0.00001 0.00000 -0.00012 -0.00012 1.78915 D38 -1.78924 0.00001 0.00000 0.00014 0.00014 -1.78910 D39 2.69225 0.00000 0.00000 0.00006 0.00006 2.69232 D40 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D41 1.80171 0.00000 0.00000 0.00007 0.00007 1.80178 D42 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D43 -2.69222 0.00000 0.00000 -0.00006 -0.00006 -2.69229 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000427 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-1.252346D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.084 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3831 -DE/DX = 0.0 ! ! R4 R(1,14) 2.2722 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0891 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4072 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0891 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3831 -DE/DX = 0.0 ! ! R9 R(8,9) 1.084 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0873 -DE/DX = 0.0 ! ! R11 R(8,11) 2.2722 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0863 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0842 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3861 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0842 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.498 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6534 -DE/DX = 0.0 ! ! A3 A(2,1,14) 84.6579 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0302 -DE/DX = 0.0 ! ! A5 A(3,1,14) 104.4849 -DE/DX = 0.0 ! ! A6 A(4,1,14) 102.2457 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.6634 -DE/DX = 0.0 ! ! A8 A(1,4,6) 122.0341 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.9146 -DE/DX = 0.0 ! ! A10 A(4,6,7) 117.9146 -DE/DX = 0.0 ! ! A11 A(4,6,8) 122.0341 -DE/DX = 0.0 ! ! A12 A(7,6,8) 118.6633 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.6536 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.0299 -DE/DX = 0.0 ! ! A15 A(6,8,11) 102.2459 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.498 -DE/DX = 0.0 ! ! A17 A(9,8,11) 84.6575 -DE/DX = 0.0 ! ! A18 A(10,8,11) 104.4853 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.7905 -DE/DX = 0.0 ! ! A20 A(8,11,13) 91.3237 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.1186 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.162 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9681 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.0574 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.1185 -DE/DX = 0.0 ! ! A26 A(1,14,15) 91.3239 -DE/DX = 0.0 ! ! A27 A(1,14,16) 90.79 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.0573 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.9684 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.162 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 160.6257 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.1078 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 6.5544 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 172.8209 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -108.3494 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 57.9171 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 70.7623 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -166.6726 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -51.4807 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -175.2848 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -52.7197 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 62.4722 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -49.4824 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 73.0826 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -171.7255 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -166.3645 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0001 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0001 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 166.3645 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 33.1083 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -172.8207 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) -57.9163 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -160.6254 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -6.5544 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) 108.35 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 171.7232 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -73.0849 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) 49.4802 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 51.4784 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 166.6703 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -70.7646 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -62.4745 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 52.7175 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 175.2825 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.0011 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -103.2281 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 102.5178 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -102.516 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.2547 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0006 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 103.2303 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.001 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -154.2531 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.584436 1.404248 -0.001121 2 1 0 -1.234379 1.034643 0.955898 3 1 0 -1.533533 2.484556 -0.113197 4 6 0 -2.485056 0.672015 -0.753189 5 1 0 -3.056293 1.182762 -1.527083 6 6 0 -2.487157 -0.735192 -0.753258 7 1 0 -3.059916 -1.244156 -1.527202 8 6 0 -1.588727 -1.470186 -0.001263 9 1 0 -1.237570 -1.101729 0.955796 10 1 0 -1.541052 -2.550630 -0.113452 11 6 0 0.412479 -0.728943 -0.781287 12 1 0 0.935493 -1.272367 0.000481 13 1 0 0.279826 -1.271746 -1.710388 14 6 0 0.414537 0.657126 -0.781237 15 1 0 0.283480 1.200387 -1.710297 16 1 0 0.939169 1.198942 0.000563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083989 0.000000 3 H 1.087298 1.826117 0.000000 4 C 1.383072 2.148644 2.144829 0.000000 5 H 2.131661 3.083262 2.452048 1.089076 0.000000 6 C 2.440864 2.760975 3.418458 1.407208 2.145057 7 H 3.394114 3.832923 4.269958 2.145057 2.426921 8 C 2.874437 2.704790 3.956711 2.440865 3.394115 9 H 2.704797 2.136375 3.753902 2.760981 3.832929 10 H 3.956711 3.753897 5.035191 3.418456 4.269956 11 C 3.024373 2.973245 3.815741 3.218568 4.030286 12 H 3.676182 3.308090 4.497053 4.006094 4.929043 13 H 3.682120 3.836838 4.466440 3.512692 4.145829 14 C 2.272150 2.424681 2.753317 2.899767 3.588766 15 H 2.540070 3.072452 2.738860 2.976580 3.344842 16 H 2.531944 2.379910 2.789266 3.545577 4.277579 6 7 8 9 10 6 C 0.000000 7 H 1.089076 0.000000 8 C 1.383072 2.131661 0.000000 9 H 2.148646 3.083263 1.083989 0.000000 10 H 2.144826 2.452042 1.087298 1.826118 0.000000 11 C 2.899778 3.588782 2.272158 2.424683 2.753331 12 H 3.545590 4.277605 2.531960 2.379904 2.789303 13 H 2.976606 3.344876 2.540074 3.072447 2.738859 14 C 3.218565 4.030280 3.024382 2.973266 3.815752 15 H 3.512666 4.145794 3.682108 3.836845 4.466426 16 H 4.006099 4.929044 3.676208 3.308134 4.497087 11 12 13 14 15 11 C 0.000000 12 H 1.086285 0.000000 13 H 1.084186 1.832204 0.000000 14 C 1.386071 2.146024 2.145231 0.000000 15 H 2.145230 3.076750 2.472135 1.084186 0.000000 16 H 2.146027 2.471312 3.076749 1.086285 1.832204 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 -0.446996 1.437219 0.489790 2 1 0 -0.126493 1.068178 1.457323 3 1 0 -0.394212 2.517596 0.379260 4 6 0 -1.322570 0.703616 -0.290008 5 1 0 -1.870081 1.213481 -1.081436 6 6 0 -1.322585 -0.703592 -0.290011 7 1 0 -1.870106 -1.213440 -1.081443 8 6 0 -0.447026 -1.437219 0.489781 9 1 0 -0.126517 -1.068197 1.457319 10 1 0 -0.394267 -2.517596 0.379238 11 6 0 1.576496 -0.693046 -0.227346 12 1 0 2.075609 -1.235658 0.570447 13 1 0 1.473768 -1.236088 -1.160090 14 6 0 1.576500 0.693025 -0.227359 15 1 0 1.473759 1.236047 -1.160114 16 1 0 2.075624 1.235654 0.570415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400402 3.4584456 2.2556438 ********************************************************************** 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 -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73931 -0.71080 -0.61714 Alpha occ. eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45841 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36125 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22110 -0.21892 Alpha virt. eigenvalues -- -0.00860 0.01958 0.09611 0.10981 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36490 0.43182 0.46604 0.50501 0.52390 Alpha virt. eigenvalues -- 0.55561 0.57712 0.58426 0.61581 0.62705 Alpha virt. eigenvalues -- 0.64308 0.65793 0.67246 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74528 0.82101 0.85457 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89386 0.93857 0.95406 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00751 1.05971 1.07044 Alpha virt. eigenvalues -- 1.11173 1.16085 1.23220 1.28852 1.38670 Alpha virt. eigenvalues -- 1.39796 1.49552 1.52971 1.60928 1.61228 Alpha virt. eigenvalues -- 1.73961 1.76501 1.82972 1.92168 1.93227 Alpha virt. eigenvalues -- 1.96108 1.97577 1.99286 2.03561 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13053 2.19524 2.19777 2.25200 Alpha virt. eigenvalues -- 2.27781 2.27832 2.43192 2.52853 2.57660 Alpha virt. eigenvalues -- 2.60457 2.60923 2.67120 2.70070 2.87021 Alpha virt. eigenvalues -- 3.05002 4.12015 4.22897 4.27925 4.28743 Alpha virt. eigenvalues -- 4.43253 4.53693 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 1 1 C 1S 0.70603 0.69754 -0.00015 0.00018 -0.02228 2 2S 0.03574 0.03476 -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 -0.01454 -0.01061 0.00173 -0.00309 0.00303 7 3PX -0.00018 -0.00004 0.00078 -0.00083 -0.00093 8 3PY 0.00250 0.00036 -0.00063 0.00113 -0.00076 9 3PZ 0.00058 0.00052 -0.00021 0.00040 -0.00067 10 4XX -0.00642 -0.00657 0.00001 -0.00001 0.00005 11 4YY -0.00623 -0.00637 -0.00014 0.00018 0.00015 12 4ZZ -0.00631 -0.00643 -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 H 1S 0.00018 -0.00010 -0.00016 0.00023 -0.00006 17 2S 0.00264 0.00161 -0.00021 0.00029 -0.00003 18 3 H 1S -0.00017 -0.00015 -0.00003 0.00003 -0.00004 19 2S 0.00127 0.00186 0.00002 0.00004 0.00005 20 4 C 1S 0.02118 0.02189 -0.00074 0.00027 0.70155 21 2S 0.00076 0.00070 -0.00011 0.00006 0.03471 22 2PX -0.00009 -0.00015 -0.00010 0.00006 0.00018 23 2PY -0.00017 -0.00010 0.00000 0.00001 0.00020 24 2PZ -0.00015 -0.00019 0.00003 0.00001 -0.00003 25 3S 0.00525 0.00289 0.00008 0.00085 -0.00757 26 3PX 0.00220 0.00096 -0.00010 0.00054 -0.00072 27 3PY 0.00067 0.00067 0.00010 -0.00013 -0.00085 28 3PZ 0.00202 0.00084 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108 2S -0.00024 -0.00018 0.00187 -0.00182 -0.00006 109 16 H 1S -0.00019 -0.00008 -0.00018 -0.00006 0.00003 110 2S -0.00035 -0.00036 0.00190 -0.00190 0.00031 6 7 8 9 10 O O O O O Eigenvalues -- -10.17520 -0.80026 -0.73931 -0.71080 -0.61714 1 1 C 1S 0.02130 -0.08947 0.01304 -0.12989 -0.10559 2 2S 0.00122 0.16889 -0.02581 0.25187 0.20956 3 2PX -0.00014 -0.03875 0.03402 -0.04388 0.02457 4 2PY -0.00008 -0.04434 0.01086 -0.00920 0.04438 5 2PZ -0.00009 -0.02994 0.01187 -0.02711 0.05891 6 3S -0.00448 0.13540 -0.01874 0.22827 0.19632 7 3PX 0.00096 -0.00221 0.00886 -0.00242 0.01350 8 3PY 0.00145 -0.01392 0.00222 -0.00111 0.01589 9 3PZ 0.00061 -0.00217 0.00057 0.00185 0.01917 10 4XX 0.00002 -0.00415 0.00124 -0.00657 -0.00921 11 4YY -0.00004 0.00148 -0.00058 0.00060 0.00260 12 4ZZ -0.00008 -0.00133 -0.00006 -0.00113 -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 0.00184 -0.00102 -0.00086 -0.00706 16 2 H 1S 0.00014 0.04773 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0.00003 108 2S -0.00119 -0.00104 0.00296 0.00002 -0.00001 109 16 H 1S -0.00028 -0.00077 0.00124 0.00090 0.00182 110 2S 0.00051 -0.00108 0.00099 0.00017 0.00031 106 107 108 109 110 106 4YZ 0.00153 107 15 H 1S 0.00326 0.21341 108 2S 0.00069 0.10436 0.13119 109 16 H 1S 0.00240 -0.00052 -0.00814 0.21374 110 2S 0.00057 -0.00845 -0.02525 0.10797 0.14098 Gross orbital populations: 1 1 1 C 1S 1.99218 2 2S 0.70172 3 2PX 0.60046 4 2PY 0.73022 5 2PZ 0.69996 6 3S 0.62304 7 3PX 0.37682 8 3PY 0.28780 9 3PZ 0.31367 10 4XX -0.01613 11 4YY 0.01096 12 4ZZ 0.00287 13 4XY 0.00384 14 4XZ 0.00452 15 4YZ 0.00496 16 2 H 1S 0.53077 17 2S 0.31341 18 3 H 1S 0.53023 19 2S 0.32949 20 4 C 1S 1.99185 21 2S 0.70935 22 2PX 0.64241 23 2PY 0.75039 24 2PZ 0.67937 25 3S 0.49130 26 3PX 0.32132 27 3PY 0.19553 28 3PZ 0.29024 29 4XX -0.01238 30 4YY 0.00187 31 4ZZ -0.00540 32 4XY 0.00867 33 4XZ 0.00528 34 4YZ 0.00989 35 5 H 1S 0.53357 36 2S 0.34595 37 6 C 1S 1.99185 38 2S 0.70935 39 2PX 0.64241 40 2PY 0.75039 41 2PZ 0.67937 42 3S 0.49130 43 3PX 0.32132 44 3PY 0.19553 45 3PZ 0.29024 46 4XX -0.01238 47 4YY 0.00187 48 4ZZ -0.00540 49 4XY 0.00867 50 4XZ 0.00528 51 4YZ 0.00989 52 7 H 1S 0.53357 53 2S 0.34595 54 8 C 1S 1.99218 55 2S 0.70172 56 2PX 0.60046 57 2PY 0.73022 58 2PZ 0.69996 59 3S 0.62304 60 3PX 0.37682 61 3PY 0.28780 62 3PZ 0.31367 63 4XX -0.01613 64 4YY 0.01096 65 4ZZ 0.00287 66 4XY 0.00384 67 4XZ 0.00452 68 4YZ 0.00496 69 9 H 1S 0.53077 70 2S 0.31341 71 10 H 1S 0.53023 72 2S 0.32949 73 11 C 1S 1.99209 74 2S 0.69808 75 2PX 0.57339 76 2PY 0.74476 77 2PZ 0.71319 78 3S 0.60741 79 3PX 0.41474 80 3PY 0.22770 81 3PZ 0.31604 82 4XX -0.02015 83 4YY 0.00176 84 4ZZ 0.00727 85 4XY 0.00611 86 4XZ 0.00290 87 4YZ 0.01224 88 12 H 1S 0.52921 89 2S 0.32549 90 13 H 1S 0.52903 91 2S 0.31873 92 14 C 1S 1.99209 93 2S 0.69808 94 2PX 0.57339 95 2PY 0.74476 96 2PZ 0.71319 97 3S 0.60741 98 3PX 0.41474 99 3PY 0.22770 100 3PZ 0.31604 101 4XX -0.02015 102 4YY 0.00176 103 4ZZ 0.00727 104 4XY 0.00611 105 4XZ 0.00290 106 4YZ 0.01224 107 15 H 1S 0.52903 108 2S 0.31873 109 16 H 1S 0.52921 110 2S 0.32549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097541 0.370661 0.362287 0.564508 -0.059617 -0.043039 2 H 0.370661 0.564548 -0.043161 -0.029618 0.005452 -0.013396 3 H 0.362287 -0.043161 0.573309 -0.026899 -0.007310 0.005466 4 C 0.564508 -0.029618 -0.026899 4.789080 0.369500 0.546476 5 H -0.059617 0.005452 -0.007310 0.369500 0.617449 -0.045290 6 C -0.043039 -0.013396 0.005466 0.546476 -0.045290 4.789081 7 H 0.006653 -0.000012 -0.000159 -0.045290 -0.008003 0.369500 8 C -0.030612 0.005838 0.000390 -0.043039 0.006653 0.564508 9 H 0.005838 0.005138 -0.000092 -0.013395 -0.000012 -0.029618 10 H 0.000390 -0.000092 -0.000007 0.005466 -0.000159 -0.026899 11 C -0.014198 -0.006334 0.000937 -0.022235 -0.000100 -0.013624 12 H 0.000868 0.000433 -0.000025 0.000524 0.000006 0.000309 13 H 0.000601 -0.000001 -0.000023 0.000448 -0.000006 -0.002515 14 C 0.090642 -0.013431 -0.004596 -0.013624 0.000600 -0.022234 15 H -0.007011 0.000918 -0.000779 -0.002515 0.000400 0.000448 16 H -0.008624 -0.002766 0.000387 0.000309 -0.000044 0.000524 7 8 9 10 11 12 1 C 0.006653 -0.030612 0.005838 0.000390 -0.014198 0.000868 2 H -0.000012 0.005838 0.005138 -0.000092 -0.006334 0.000433 3 H -0.000159 0.000390 -0.000092 -0.000007 0.000937 -0.000025 4 C -0.045290 -0.043039 -0.013395 0.005466 -0.022235 0.000524 5 H -0.008003 0.006653 -0.000012 -0.000159 -0.000100 0.000006 6 C 0.369500 0.564508 -0.029618 -0.026899 -0.013624 0.000309 7 H 0.617449 -0.059617 0.005452 -0.007310 0.000600 -0.000044 8 C -0.059617 5.097540 0.370661 0.362287 0.090641 -0.008624 9 H 0.005452 0.370661 0.564548 -0.043161 -0.013430 -0.002766 10 H -0.007310 0.362287 -0.043161 0.573309 -0.004596 0.000387 11 C 0.000600 0.090641 -0.013430 -0.004596 5.023115 0.376815 12 H -0.000044 -0.008624 -0.002766 0.000387 0.376815 0.570651 13 H 0.000400 -0.007010 0.000917 -0.000779 0.382184 -0.042359 14 C -0.000100 -0.014198 -0.006334 0.000937 0.570246 -0.038185 15 H -0.000006 0.000601 -0.000001 -0.000023 -0.034304 0.004828 16 H 0.000006 0.000868 0.000433 -0.000025 -0.038184 -0.008125 13 14 15 16 1 C 0.000601 0.090642 -0.007011 -0.008624 2 H -0.000001 -0.013431 0.000918 -0.002766 3 H -0.000023 -0.004596 -0.000779 0.000387 4 C 0.000448 -0.013624 -0.002515 0.000309 5 H -0.000006 0.000600 0.000400 -0.000044 6 C -0.002515 -0.022234 0.000448 0.000524 7 H 0.000400 -0.000100 -0.000006 0.000006 8 C -0.007010 -0.014198 0.000601 0.000868 9 H 0.000917 -0.006334 -0.000001 0.000433 10 H -0.000779 0.000937 -0.000023 -0.000025 11 C 0.382184 0.570246 -0.034304 -0.038184 12 H -0.042359 -0.038185 0.004828 -0.008125 13 H 0.553318 -0.034304 -0.007933 0.004827 14 C -0.034304 5.023116 0.382184 0.376815 15 H -0.007933 0.382184 0.553319 -0.042359 16 H 0.004827 0.376815 -0.042359 0.570650 Mulliken charges: 1 1 C -0.336887 2 H 0.155821 3 H 0.140275 4 C -0.079696 5 H 0.120480 6 C -0.079697 7 H 0.120480 8 C -0.336887 9 H 0.155821 10 H 0.140275 11 C -0.297535 12 H 0.145307 13 H 0.152235 14 C -0.297535 15 H 0.152234 16 H 0.145308 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040791 4 C 0.040784 6 C 0.040783 8 C -0.040791 11 C 0.000007 14 C 0.000008 Electronic spatial extent (au): = 615.1458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3943 Y= 0.0000 Z= 0.0066 Tot= 0.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6397 YY= -35.6271 ZZ= -36.6987 XY= 0.0001 XZ= 2.5886 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9845 YY= 2.0281 ZZ= 0.9564 XY= 0.0001 XZ= 2.5886 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6318 YYY= 0.0000 ZZZ= 0.1695 XYY= 1.1116 XXY= 0.0000 XXZ= -1.8787 XZZ= 1.1864 YZZ= 0.0000 YYZ= -1.1639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1262 YYYY= -313.5801 ZZZZ= -102.6195 XXXY= 0.0002 XXXZ= 16.8039 YYYX= 0.0003 YYYZ= 0.0001 ZZZX= 2.7291 ZZZY= -0.0001 XXYY= -122.2787 XXZZ= -82.8068 YYZZ= -71.9662 XXYZ= 0.0000 YYXZ= 4.1389 ZZXY= -0.0001 N-N= 2.239832402506D+02 E-N=-9.900907942243D+02 KE= 2.321593952353D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185307 15.884895 2 O -10.185294 15.882251 3 O -10.180973 15.878643 4 O -10.180382 15.889376 5 O -10.175700 15.876229 6 O -10.175197 15.885938 7 O -0.800264 1.459453 8 O -0.739312 1.504168 9 O -0.710801 1.510877 10 O -0.617144 1.380732 11 O -0.575811 1.289971 12 O -0.514845 1.306495 13 O -0.484993 0.939420 14 O -0.458414 0.945739 15 O -0.421554 1.228833 16 O -0.401228 1.247941 17 O -0.399904 1.130149 18 O -0.361254 1.135903 19 O -0.350040 1.226348 20 O -0.337462 1.174032 21 O -0.335089 0.968367 22 O -0.221104 1.137819 23 O -0.218921 1.196120 24 V -0.008602 1.398182 25 V 0.019584 1.404218 26 V 0.096113 0.931843 27 V 0.109806 0.882093 28 V 0.125102 1.613570 29 V 0.143897 0.879597 30 V 0.146745 1.063226 31 V 0.152167 0.997871 32 V 0.172589 1.036924 33 V 0.203534 1.222061 34 V 0.205530 0.992448 35 V 0.239714 1.091913 36 V 0.250016 1.128418 37 V 0.293467 1.369465 38 V 0.324236 1.238538 39 V 0.364901 1.499045 40 V 0.431819 1.411322 41 V 0.466038 1.532489 42 V 0.505008 1.574751 43 V 0.523900 1.618743 44 V 0.555611 1.879862 45 V 0.577123 1.939557 46 V 0.584256 1.751120 47 V 0.615809 1.783522 48 V 0.627046 2.388069 49 V 0.643079 2.068223 50 V 0.657927 2.211942 51 V 0.672460 1.947962 52 V 0.675424 2.385037 53 V 0.730264 2.462842 54 V 0.745279 2.539882 55 V 0.821012 2.570331 56 V 0.854567 2.813897 57 V 0.864381 2.532458 58 V 0.864605 2.888849 59 V 0.867206 2.865642 60 V 0.884810 2.849890 61 V 0.893858 2.572627 62 V 0.938567 2.742363 63 V 0.954065 2.625988 64 V 0.961269 2.620716 65 V 0.989676 2.655349 66 V 1.007515 2.267280 67 V 1.059711 2.315861 68 V 1.070440 2.305360 69 V 1.111728 2.483517 70 V 1.160853 2.262658 71 V 1.232201 2.332393 72 V 1.288517 2.253039 73 V 1.386703 2.461813 74 V 1.397956 2.553845 75 V 1.495522 2.678766 76 V 1.529707 2.643649 77 V 1.609278 2.800346 78 V 1.612277 2.739859 79 V 1.739608 2.933865 80 V 1.765007 2.937619 81 V 1.829716 3.011940 82 V 1.921684 3.075445 83 V 1.932273 3.255102 84 V 1.961078 3.111340 85 V 1.975767 3.274097 86 V 1.992857 3.313085 87 V 2.035614 3.415016 88 V 2.053451 3.288610 89 V 2.090326 3.447419 90 V 2.130531 3.536844 91 V 2.195238 3.547523 92 V 2.197774 3.484849 93 V 2.252003 3.599256 94 V 2.277814 3.511746 95 V 2.278320 3.519844 96 V 2.431923 3.691525 97 V 2.528527 4.114955 98 V 2.576604 4.024254 99 V 2.604569 4.395005 100 V 2.609234 3.964821 101 V 2.671198 4.158392 102 V 2.700699 4.543460 103 V 2.870209 4.727181 104 V 3.050020 4.809411 105 V 4.120154 10.153626 106 V 4.228970 10.370549 107 V 4.279249 10.129170 108 V 4.287425 10.294642 109 V 4.432526 10.396475 110 V 4.536930 10.242776 Total kinetic energy from orbitals= 2.321593952353D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FTS|RB3LYP|6-31G(d)|C6H10|GCW114|24-Jan -2017|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integ ral=grid=ultrafine pop=full gfprint||TS opt2||0,1|C,-1.5844362995,1.40 42478935,-0.0011208473|H,-1.2343787532,1.0346431897,0.9558978275|H,-1. 5335334324,2.4845557844,-0.1131974188|C,-2.4850560505,0.6720145426,-0. 753189019|H,-3.0562932847,1.1827619996,-1.5270833761|C,-2.4871568765,- 0.7351922537,-0.753257568|H,-3.0599157385,-1.2441559008,-1.5272024993| C,-1.5887268582,-1.4701863801,-0.0012628503|H,-1.2375696207,-1.1017293 074,0.9557956182|H,-1.5410523057,-2.5506299474,-0.1134521404|C,0.41247 85967,-0.7289428917,-0.7812871758|H,0.9354926607,-1.2723669967,0.00048 07857|H,0.2798260224,-1.2717455402,-1.7103881104|C,0.4145370091,0.6571 26214,-0.7812367168|H,0.2834804396,1.2003868081,-1.7102965114|H,0.9391 692113,1.1989419862,0.0005630023||Version=EM64W-G09RevD.01|State=1-A|H F=-234.5438856|RMSD=2.978e-009|RMSF=4.441e-006|Dipole=0.1551463,-0.000 2261,-0.0022578|Quadrupole=-2.095713,1.5078049,0.5879081,0.0052864,2.0 12404,-0.0029488|PG=C01 [X(C6H10)]||@ NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810) Job cpu time: 0 days 0 hours 4 minutes 50.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 24 15:07:51 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ts2 opt2.chk" ------- TS opt2 ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5844362995,1.4042478935,-0.0011208473 H,0,-1.2343787532,1.0346431897,0.9558978275 H,0,-1.5335334324,2.4845557844,-0.1131974188 C,0,-2.4850560505,0.6720145426,-0.753189019 H,0,-3.0562932847,1.1827619996,-1.5270833761 C,0,-2.4871568765,-0.7351922537,-0.753257568 H,0,-3.0599157385,-1.2441559008,-1.5272024993 C,0,-1.5887268582,-1.4701863801,-0.0012628503 H,0,-1.2375696207,-1.1017293074,0.9557956182 H,0,-1.5410523057,-2.5506299474,-0.1134521404 C,0,0.4124785967,-0.7289428917,-0.7812871758 H,0,0.9354926607,-1.2723669967,0.0004807857 H,0,0.2798260224,-1.2717455402,-1.7103881104 C,0,0.4145370091,0.657126214,-0.7812367168 H,0,0.2834804396,1.2003868081,-1.7102965114 H,0,0.9391692113,1.1989419862,0.0005630023 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.084 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0873 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3831 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2722 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4072 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3831 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.084 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0873 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.2722 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0863 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3861 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0863 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.498 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6534 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 84.6579 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.0302 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 104.4849 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 102.2457 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.6634 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 122.0341 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.9146 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 117.9146 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 122.0341 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 118.6633 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 120.6536 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.0299 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 102.2459 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.498 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 84.6575 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 104.4853 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 90.7905 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 91.3237 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.1186 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.162 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.9681 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.0574 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 109.1185 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 91.3239 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 90.79 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.0573 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 119.9684 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.162 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 160.6257 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -33.1078 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 6.5544 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 172.8209 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -108.3494 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 57.9171 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) 70.7623 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) -166.6726 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -51.4807 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) -175.2848 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -52.7197 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 62.4722 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) -49.4824 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 73.0826 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -171.7255 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -166.3645 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0001 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0001 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 166.3645 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 33.1083 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -172.8207 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) -57.9163 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -160.6254 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -6.5544 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) 108.35 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) 171.7232 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) -73.0849 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) 49.4802 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 51.4784 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) 166.6703 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -70.7646 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) -62.4745 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 52.7175 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) 175.2825 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) 0.0011 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -103.2281 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 102.5178 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) -102.516 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 154.2547 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0006 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) 103.2303 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.001 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -154.2531 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 -1.584436 1.404248 -0.001121 2 1 0 -1.234379 1.034643 0.955898 3 1 0 -1.533533 2.484556 -0.113197 4 6 0 -2.485056 0.672015 -0.753189 5 1 0 -3.056293 1.182762 -1.527083 6 6 0 -2.487157 -0.735192 -0.753258 7 1 0 -3.059916 -1.244156 -1.527202 8 6 0 -1.588727 -1.470186 -0.001263 9 1 0 -1.237570 -1.101729 0.955796 10 1 0 -1.541052 -2.550630 -0.113452 11 6 0 0.412479 -0.728943 -0.781287 12 1 0 0.935493 -1.272367 0.000481 13 1 0 0.279826 -1.271746 -1.710388 14 6 0 0.414537 0.657126 -0.781237 15 1 0 0.283480 1.200387 -1.710297 16 1 0 0.939169 1.198942 0.000563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083989 0.000000 3 H 1.087298 1.826117 0.000000 4 C 1.383072 2.148644 2.144829 0.000000 5 H 2.131661 3.083262 2.452048 1.089076 0.000000 6 C 2.440864 2.760975 3.418458 1.407208 2.145057 7 H 3.394114 3.832923 4.269958 2.145057 2.426921 8 C 2.874437 2.704790 3.956711 2.440865 3.394115 9 H 2.704797 2.136375 3.753902 2.760981 3.832929 10 H 3.956711 3.753897 5.035191 3.418456 4.269956 11 C 3.024373 2.973245 3.815741 3.218568 4.030286 12 H 3.676182 3.308090 4.497053 4.006094 4.929043 13 H 3.682120 3.836838 4.466440 3.512692 4.145829 14 C 2.272150 2.424681 2.753317 2.899767 3.588766 15 H 2.540070 3.072452 2.738860 2.976580 3.344842 16 H 2.531944 2.379910 2.789266 3.545577 4.277579 6 7 8 9 10 6 C 0.000000 7 H 1.089076 0.000000 8 C 1.383072 2.131661 0.000000 9 H 2.148646 3.083263 1.083989 0.000000 10 H 2.144826 2.452042 1.087298 1.826118 0.000000 11 C 2.899778 3.588782 2.272158 2.424683 2.753331 12 H 3.545590 4.277605 2.531960 2.379904 2.789303 13 H 2.976606 3.344876 2.540074 3.072447 2.738859 14 C 3.218565 4.030280 3.024382 2.973266 3.815752 15 H 3.512666 4.145794 3.682108 3.836845 4.466426 16 H 4.006099 4.929044 3.676208 3.308134 4.497087 11 12 13 14 15 11 C 0.000000 12 H 1.086285 0.000000 13 H 1.084186 1.832204 0.000000 14 C 1.386071 2.146024 2.145231 0.000000 15 H 2.145230 3.076750 2.472135 1.084186 0.000000 16 H 2.146027 2.471312 3.076749 1.086285 1.832204 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 -0.446996 1.437219 0.489790 2 1 0 -0.126493 1.068178 1.457323 3 1 0 -0.394212 2.517596 0.379260 4 6 0 -1.322570 0.703616 -0.290008 5 1 0 -1.870081 1.213481 -1.081436 6 6 0 -1.322585 -0.703592 -0.290011 7 1 0 -1.870106 -1.213440 -1.081443 8 6 0 -0.447026 -1.437219 0.489781 9 1 0 -0.126517 -1.068197 1.457319 10 1 0 -0.394267 -2.517596 0.379238 11 6 0 1.576496 -0.693046 -0.227346 12 1 0 2.075609 -1.235658 0.570447 13 1 0 1.473768 -1.236088 -1.160090 14 6 0 1.576500 0.693025 -0.227359 15 1 0 1.473759 1.236047 -1.160114 16 1 0 2.075624 1.235654 0.570415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3400402 3.4584456 2.2556438 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -0.844699931262 2.715950080016 0.925569484180 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 -0.844699931262 2.715950080016 0.925569484180 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 -0.844699931262 2.715950080016 0.925569484180 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -0.844699931262 2.715950080016 0.925569484180 0.8000000000D+00 0.1000000000D+01 Atom H2 Shell 5 S 3 bf 16 - 16 -0.239036388098 2.018563690816 2.753940824751 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 6 S 1 bf 17 - 17 -0.239036388098 2.018563690816 2.753940824751 0.1612777588D+00 0.1000000000D+01 Atom H3 Shell 7 S 3 bf 18 - 18 -0.744952519937 4.757566631623 0.716697952190 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 8 S 1 bf 19 - 19 -0.744952519937 4.757566631623 0.716697952190 0.1612777588D+00 0.1000000000D+01 Atom C4 Shell 9 S 6 bf 20 - 20 -2.499295832329 1.329642445261 -0.548035346785 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 10 SP 3 bf 21 - 24 -2.499295832329 1.329642445261 -0.548035346785 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 11 SP 1 bf 25 - 28 -2.499295832329 1.329642445261 -0.548035346785 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 12 D 1 bf 29 - 34 -2.499295832329 1.329642445261 -0.548035346785 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 13 S 3 bf 35 - 35 -3.533940723570 2.293146233860 -2.043617339301 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 14 S 1 bf 36 - 36 -3.533940723570 2.293146233860 -2.043617339301 0.1612777588D+00 0.1000000000D+01 Atom C6 Shell 15 S 6 bf 37 - 37 -2.499323998973 -1.329595978600 -0.548042266134 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 16 SP 3 bf 38 - 41 -2.499323998973 -1.329595978600 -0.548042266134 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 17 SP 1 bf 42 - 45 -2.499323998973 -1.329595978600 -0.548042266134 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 18 D 1 bf 46 - 51 -2.499323998973 -1.329595978600 -0.548042266134 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 19 S 3 bf 52 - 52 -3.533987918041 -2.293069059000 -2.043630933166 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 20 S 1 bf 53 - 53 -3.533987918041 -2.293069059000 -2.043630933166 0.1612777588D+00 0.1000000000D+01 Atom C8 Shell 21 S 6 bf 54 - 54 -0.844756029736 -2.715949541518 0.925551649410 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 C8 Shell 22 SP 3 bf 55 - 58 -0.844756029736 -2.715949541518 0.925551649410 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 C8 Shell 23 SP 1 bf 59 - 62 -0.844756029736 -2.715949541518 0.925551649410 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C8 Shell 24 D 1 bf 63 - 68 -0.844756029736 -2.715949541518 0.925551649410 0.8000000000D+00 0.1000000000D+01 Atom H9 Shell 25 S 3 bf 69 - 69 -0.239082029339 -2.018599753874 2.753933745409 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 26 S 1 bf 70 - 70 -0.239082029339 -2.018599753874 2.753933745409 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 27 S 3 bf 71 - 71 -0.745056183210 -4.757566049686 0.716655249384 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 28 S 1 bf 72 - 72 -0.745056183210 -4.757566049686 0.716655249384 0.1612777588D+00 0.1000000000D+01 Atom C11 Shell 29 S 6 bf 73 - 73 2.979145686736 -1.309666936516 -0.429620891176 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 C11 Shell 30 SP 3 bf 74 - 77 2.979145686736 -1.309666936516 -0.429620891176 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 C11 Shell 31 SP 1 bf 78 - 81 2.979145686736 -1.309666936516 -0.429620891176 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 32 D 1 bf 82 - 87 2.979145686736 -1.309666936516 -0.429620891176 0.8000000000D+00 0.1000000000D+01 Atom H12 Shell 33 S 3 bf 88 - 88 3.922332739750 -2.335054955945 1.077988578842 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 34 S 1 bf 89 - 89 3.922332739750 -2.335054955945 1.077988578842 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 35 S 3 bf 90 - 90 2.785018597887 -2.335867263542 -2.192252827691 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 36 S 1 bf 91 - 91 2.785018597887 -2.335867263542 -2.192252827691 0.1612777588D+00 0.1000000000D+01 Atom C14 Shell 37 S 6 bf 92 - 92 2.979153931858 1.309626964342 -0.429646940964 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 C14 Shell 38 SP 3 bf 93 - 96 2.979153931858 1.309626964342 -0.429646940964 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 C14 Shell 39 SP 1 bf 97 - 100 2.979153931858 1.309626964342 -0.429646940964 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 40 D 1 bf 101 - 106 2.979153931858 1.309626964342 -0.429646940964 0.8000000000D+00 0.1000000000D+01 Atom H15 Shell 41 S 3 bf 107 - 107 2.785001331129 2.335790946249 -2.192297259527 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 2.785001331129 2.335790946249 -2.192297259527 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 43 S 3 bf 109 - 109 3.922360135656 2.335047381585 1.077927877923 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 3.922360135656 2.335047381585 1.077927877923 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 223.9832402506 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\ts2 opt2.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=19629291. 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) = -234.543885616 A.U. after 1 cycles NFock= 1 Conv=0.12D-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= 5.16D-08 4.91D-05. 19 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= 1.80D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 262 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 -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80026 -0.73931 -0.71080 -0.61714 Alpha occ. eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45841 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36125 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22110 -0.21892 Alpha virt. eigenvalues -- -0.00860 0.01958 0.09611 0.10981 0.12510 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23971 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36490 0.43182 0.46604 0.50501 0.52390 Alpha virt. eigenvalues -- 0.55561 0.57712 0.58426 0.61581 0.62705 Alpha virt. eigenvalues -- 0.64308 0.65793 0.67246 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74528 0.82101 0.85457 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89386 0.93857 0.95406 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00751 1.05971 1.07044 Alpha virt. eigenvalues -- 1.11173 1.16085 1.23220 1.28852 1.38670 Alpha virt. eigenvalues -- 1.39796 1.49552 1.52971 1.60928 1.61228 Alpha virt. eigenvalues -- 1.73961 1.76501 1.82972 1.92168 1.93227 Alpha virt. eigenvalues -- 1.96108 1.97577 1.99286 2.03561 2.05345 Alpha virt. eigenvalues -- 2.09033 2.13053 2.19524 2.19777 2.25200 Alpha virt. eigenvalues -- 2.27781 2.27832 2.43192 2.52853 2.57660 Alpha virt. eigenvalues -- 2.60457 2.60923 2.67120 2.70070 2.87021 Alpha virt. eigenvalues -- 3.05002 4.12015 4.22897 4.27925 4.28743 Alpha virt. eigenvalues -- 4.43253 4.53693 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 1 1 C 1S 0.70696 0.69660 -0.00015 0.00018 -0.02228 2 2S 0.03579 0.03471 -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 -0.01456 -0.01060 0.00173 -0.00309 0.00303 7 3PX -0.00018 -0.00004 0.00078 -0.00083 -0.00093 8 3PY 0.00250 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0.00003 108 2S -0.00119 -0.00104 0.00296 0.00002 -0.00001 109 16 H 1S -0.00028 -0.00077 0.00124 0.00090 0.00182 110 2S 0.00051 -0.00108 0.00099 0.00017 0.00031 106 107 108 109 110 106 4YZ 0.00153 107 15 H 1S 0.00326 0.21341 108 2S 0.00069 0.10436 0.13119 109 16 H 1S 0.00240 -0.00052 -0.00814 0.21374 110 2S 0.00057 -0.00845 -0.02525 0.10797 0.14098 Gross orbital populations: 1 1 1 C 1S 1.99218 2 2S 0.70172 3 2PX 0.60046 4 2PY 0.73022 5 2PZ 0.69996 6 3S 0.62304 7 3PX 0.37682 8 3PY 0.28780 9 3PZ 0.31367 10 4XX -0.01613 11 4YY 0.01096 12 4ZZ 0.00287 13 4XY 0.00384 14 4XZ 0.00452 15 4YZ 0.00496 16 2 H 1S 0.53077 17 2S 0.31341 18 3 H 1S 0.53023 19 2S 0.32949 20 4 C 1S 1.99185 21 2S 0.70935 22 2PX 0.64241 23 2PY 0.75039 24 2PZ 0.67937 25 3S 0.49130 26 3PX 0.32132 27 3PY 0.19553 28 3PZ 0.29024 29 4XX -0.01238 30 4YY 0.00187 31 4ZZ -0.00540 32 4XY 0.00867 33 4XZ 0.00528 34 4YZ 0.00989 35 5 H 1S 0.53357 36 2S 0.34595 37 6 C 1S 1.99185 38 2S 0.70935 39 2PX 0.64241 40 2PY 0.75039 41 2PZ 0.67937 42 3S 0.49130 43 3PX 0.32132 44 3PY 0.19553 45 3PZ 0.29024 46 4XX -0.01238 47 4YY 0.00187 48 4ZZ -0.00540 49 4XY 0.00867 50 4XZ 0.00528 51 4YZ 0.00989 52 7 H 1S 0.53357 53 2S 0.34595 54 8 C 1S 1.99218 55 2S 0.70172 56 2PX 0.60046 57 2PY 0.73022 58 2PZ 0.69996 59 3S 0.62304 60 3PX 0.37682 61 3PY 0.28780 62 3PZ 0.31367 63 4XX -0.01613 64 4YY 0.01096 65 4ZZ 0.00287 66 4XY 0.00384 67 4XZ 0.00452 68 4YZ 0.00496 69 9 H 1S 0.53077 70 2S 0.31341 71 10 H 1S 0.53023 72 2S 0.32949 73 11 C 1S 1.99209 74 2S 0.69808 75 2PX 0.57339 76 2PY 0.74476 77 2PZ 0.71319 78 3S 0.60741 79 3PX 0.41474 80 3PY 0.22770 81 3PZ 0.31604 82 4XX -0.02015 83 4YY 0.00176 84 4ZZ 0.00727 85 4XY 0.00611 86 4XZ 0.00290 87 4YZ 0.01224 88 12 H 1S 0.52921 89 2S 0.32549 90 13 H 1S 0.52903 91 2S 0.31873 92 14 C 1S 1.99209 93 2S 0.69808 94 2PX 0.57339 95 2PY 0.74476 96 2PZ 0.71319 97 3S 0.60741 98 3PX 0.41474 99 3PY 0.22770 100 3PZ 0.31604 101 4XX -0.02015 102 4YY 0.00176 103 4ZZ 0.00727 104 4XY 0.00611 105 4XZ 0.00290 106 4YZ 0.01224 107 15 H 1S 0.52903 108 2S 0.31873 109 16 H 1S 0.52921 110 2S 0.32549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097541 0.370661 0.362287 0.564508 -0.059617 -0.043039 2 H 0.370661 0.564548 -0.043161 -0.029618 0.005452 -0.013396 3 H 0.362287 -0.043161 0.573309 -0.026899 -0.007310 0.005466 4 C 0.564508 -0.029618 -0.026899 4.789080 0.369500 0.546476 5 H -0.059617 0.005452 -0.007310 0.369500 0.617449 -0.045290 6 C -0.043039 -0.013396 0.005466 0.546476 -0.045290 4.789080 7 H 0.006653 -0.000012 -0.000159 -0.045290 -0.008003 0.369500 8 C -0.030612 0.005838 0.000390 -0.043039 0.006653 0.564508 9 H 0.005838 0.005138 -0.000092 -0.013395 -0.000012 -0.029618 10 H 0.000390 -0.000092 -0.000007 0.005466 -0.000159 -0.026899 11 C -0.014198 -0.006334 0.000937 -0.022235 -0.000100 -0.013624 12 H 0.000868 0.000433 -0.000025 0.000524 0.000006 0.000309 13 H 0.000601 -0.000001 -0.000023 0.000448 -0.000006 -0.002515 14 C 0.090642 -0.013431 -0.004596 -0.013624 0.000600 -0.022234 15 H -0.007011 0.000918 -0.000779 -0.002515 0.000400 0.000448 16 H -0.008624 -0.002766 0.000387 0.000309 -0.000044 0.000524 7 8 9 10 11 12 1 C 0.006653 -0.030612 0.005838 0.000390 -0.014198 0.000868 2 H -0.000012 0.005838 0.005138 -0.000092 -0.006334 0.000433 3 H -0.000159 0.000390 -0.000092 -0.000007 0.000937 -0.000025 4 C -0.045290 -0.043039 -0.013395 0.005466 -0.022235 0.000524 5 H -0.008003 0.006653 -0.000012 -0.000159 -0.000100 0.000006 6 C 0.369500 0.564508 -0.029618 -0.026899 -0.013624 0.000309 7 H 0.617450 -0.059617 0.005452 -0.007310 0.000600 -0.000044 8 C -0.059617 5.097540 0.370661 0.362287 0.090641 -0.008624 9 H 0.005452 0.370661 0.564548 -0.043161 -0.013430 -0.002766 10 H -0.007310 0.362287 -0.043161 0.573309 -0.004596 0.000387 11 C 0.000600 0.090641 -0.013430 -0.004596 5.023115 0.376815 12 H -0.000044 -0.008624 -0.002766 0.000387 0.376815 0.570651 13 H 0.000400 -0.007010 0.000917 -0.000779 0.382184 -0.042359 14 C -0.000100 -0.014198 -0.006334 0.000937 0.570246 -0.038185 15 H -0.000006 0.000601 -0.000001 -0.000023 -0.034304 0.004828 16 H 0.000006 0.000868 0.000433 -0.000025 -0.038184 -0.008125 13 14 15 16 1 C 0.000601 0.090642 -0.007011 -0.008624 2 H -0.000001 -0.013431 0.000918 -0.002766 3 H -0.000023 -0.004596 -0.000779 0.000387 4 C 0.000448 -0.013624 -0.002515 0.000309 5 H -0.000006 0.000600 0.000400 -0.000044 6 C -0.002515 -0.022234 0.000448 0.000524 7 H 0.000400 -0.000100 -0.000006 0.000006 8 C -0.007010 -0.014198 0.000601 0.000868 9 H 0.000917 -0.006334 -0.000001 0.000433 10 H -0.000779 0.000937 -0.000023 -0.000025 11 C 0.382184 0.570246 -0.034304 -0.038184 12 H -0.042359 -0.038185 0.004828 -0.008125 13 H 0.553318 -0.034304 -0.007933 0.004827 14 C -0.034304 5.023116 0.382184 0.376815 15 H -0.007933 0.382184 0.553319 -0.042359 16 H 0.004827 0.376815 -0.042359 0.570650 Mulliken charges: 1 1 C -0.336887 2 H 0.155821 3 H 0.140275 4 C -0.079696 5 H 0.120480 6 C -0.079697 7 H 0.120480 8 C -0.336887 9 H 0.155821 10 H 0.140275 11 C -0.297535 12 H 0.145307 13 H 0.152235 14 C -0.297535 15 H 0.152234 16 H 0.145308 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040791 4 C 0.040784 6 C 0.040783 8 C -0.040791 11 C 0.000007 14 C 0.000008 APT charges: 1 1 C 0.067093 2 H -0.004469 3 H 0.002112 4 C -0.060651 5 H 0.005096 6 C -0.060650 7 H 0.005096 8 C 0.067092 9 H -0.004468 10 H 0.002111 11 C -0.008312 12 H 0.004293 13 H -0.005163 14 C -0.008312 15 H -0.005164 16 H 0.004296 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.064736 4 C -0.055555 6 C -0.055554 8 C 0.064735 11 C -0.009182 14 C -0.009180 Electronic spatial extent (au): = 615.1458 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3943 Y= 0.0000 Z= 0.0066 Tot= 0.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6397 YY= -35.6271 ZZ= -36.6987 XY= 0.0001 XZ= 2.5886 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9845 YY= 2.0281 ZZ= 0.9564 XY= 0.0001 XZ= 2.5886 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6318 YYY= 0.0000 ZZZ= 0.1695 XYY= 1.1116 XXY= 0.0000 XXZ= -1.8787 XZZ= 1.1864 YZZ= 0.0000 YYZ= -1.1639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1262 YYYY= -313.5801 ZZZZ= -102.6195 XXXY= 0.0002 XXXZ= 16.8039 YYYX= 0.0003 YYYZ= 0.0001 ZZZX= 2.7291 ZZZY= -0.0001 XXYY= -122.2787 XXZZ= -82.8068 YYZZ= -71.9662 XXYZ= 0.0000 YYXZ= 4.1389 ZZXY= -0.0001 N-N= 2.239832402506D+02 E-N=-9.900907938349D+02 KE= 2.321593951479D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.185307 15.884895 2 O -10.185294 15.882251 3 O -10.180973 15.878643 4 O -10.180382 15.889376 5 O -10.175700 15.876229 6 O -10.175197 15.885938 7 O -0.800264 1.459453 8 O -0.739312 1.504168 9 O -0.710801 1.510877 10 O -0.617144 1.380732 11 O -0.575811 1.289971 12 O -0.514845 1.306495 13 O -0.484993 0.939420 14 O -0.458414 0.945739 15 O -0.421554 1.228833 16 O -0.401228 1.247941 17 O -0.399904 1.130149 18 O -0.361254 1.135903 19 O -0.350040 1.226348 20 O -0.337462 1.174032 21 O -0.335089 0.968367 22 O -0.221104 1.137819 23 O -0.218921 1.196120 24 V -0.008602 1.398182 25 V 0.019584 1.404218 26 V 0.096113 0.931843 27 V 0.109806 0.882093 28 V 0.125102 1.613570 29 V 0.143897 0.879597 30 V 0.146745 1.063226 31 V 0.152167 0.997871 32 V 0.172589 1.036924 33 V 0.203534 1.222061 34 V 0.205530 0.992448 35 V 0.239714 1.091913 36 V 0.250016 1.128419 37 V 0.293467 1.369465 38 V 0.324236 1.238538 39 V 0.364901 1.499045 40 V 0.431819 1.411322 41 V 0.466038 1.532489 42 V 0.505008 1.574751 43 V 0.523900 1.618743 44 V 0.555611 1.879862 45 V 0.577123 1.939557 46 V 0.584256 1.751120 47 V 0.615809 1.783522 48 V 0.627046 2.388069 49 V 0.643079 2.068223 50 V 0.657927 2.211942 51 V 0.672460 1.947962 52 V 0.675424 2.385037 53 V 0.730264 2.462842 54 V 0.745279 2.539882 55 V 0.821012 2.570331 56 V 0.854567 2.813898 57 V 0.864381 2.532458 58 V 0.864605 2.888849 59 V 0.867206 2.865642 60 V 0.884810 2.849890 61 V 0.893858 2.572627 62 V 0.938567 2.742363 63 V 0.954065 2.625988 64 V 0.961269 2.620716 65 V 0.989676 2.655349 66 V 1.007515 2.267280 67 V 1.059711 2.315861 68 V 1.070440 2.305360 69 V 1.111728 2.483517 70 V 1.160853 2.262658 71 V 1.232201 2.332393 72 V 1.288517 2.253039 73 V 1.386703 2.461813 74 V 1.397956 2.553845 75 V 1.495522 2.678766 76 V 1.529707 2.643649 77 V 1.609278 2.800346 78 V 1.612277 2.739859 79 V 1.739608 2.933865 80 V 1.765007 2.937619 81 V 1.829716 3.011940 82 V 1.921684 3.075445 83 V 1.932273 3.255102 84 V 1.961078 3.111340 85 V 1.975767 3.274096 86 V 1.992857 3.313085 87 V 2.035614 3.415016 88 V 2.053451 3.288610 89 V 2.090326 3.447419 90 V 2.130531 3.536844 91 V 2.195238 3.547523 92 V 2.197774 3.484849 93 V 2.252003 3.599256 94 V 2.277814 3.511746 95 V 2.278320 3.519844 96 V 2.431923 3.691525 97 V 2.528527 4.114955 98 V 2.576604 4.024254 99 V 2.604569 4.395005 100 V 2.609234 3.964821 101 V 2.671198 4.158392 102 V 2.700699 4.543460 103 V 2.870209 4.727181 104 V 3.050020 4.809411 105 V 4.120154 10.153626 106 V 4.228970 10.370549 107 V 4.279249 10.129170 108 V 4.287425 10.294642 109 V 4.432526 10.396475 110 V 4.536930 10.242776 Total kinetic energy from orbitals= 2.321593951479D+02 Exact polarizability: 76.071 0.000 80.746 6.782 0.000 50.533 Approx polarizability: 130.576 0.000 137.842 12.364 0.000 74.236 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 --- -526.6978 -9.8738 -2.0095 -0.0006 -0.0004 0.0002 Low frequencies --- 8.0605 136.1619 201.4824 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9334506 3.1379064 0.8390827 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 -- -526.6978 136.1611 201.4813 Red. masses -- 8.2207 2.2123 3.8182 Frc consts -- 1.3436 0.0242 0.0913 IR Inten -- 5.8023 0.7841 0.9354 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 1 -0.18 0.04 0.14 0.10 -0.13 0.02 0.01 0.05 0.01 3 1 0.24 -0.10 -0.06 0.11 -0.06 0.13 -0.30 0.12 0.16 4 6 0.01 -0.07 -0.02 0.03 0.02 0.04 -0.09 0.05 0.06 5 1 -0.09 0.01 0.09 0.04 0.09 0.08 -0.20 0.04 0.13 6 6 0.01 0.07 -0.02 -0.03 0.02 -0.04 0.09 0.05 -0.06 7 1 -0.09 -0.01 0.09 -0.04 0.09 -0.08 0.20 0.04 -0.13 8 6 0.36 0.12 -0.11 -0.10 -0.07 -0.05 0.21 0.11 -0.11 9 1 -0.18 -0.04 0.14 -0.10 -0.13 -0.02 -0.01 0.05 -0.01 10 1 0.24 0.10 -0.06 -0.11 -0.06 -0.13 0.30 0.12 -0.16 11 6 -0.38 -0.10 0.12 0.09 0.05 0.16 -0.06 -0.16 0.13 12 1 0.09 0.05 -0.06 0.06 0.30 0.34 -0.04 -0.01 0.22 13 1 0.12 0.04 -0.02 0.20 -0.19 0.29 0.09 -0.29 0.19 14 6 -0.38 0.10 0.12 -0.09 0.05 -0.16 0.06 -0.16 -0.13 15 1 0.12 -0.04 -0.02 -0.20 -0.19 -0.29 -0.09 -0.29 -0.19 16 1 0.09 -0.05 -0.06 -0.06 0.30 -0.34 0.04 -0.01 -0.22 4 5 6 A A A Frequencies -- 283.8357 374.9145 405.1781 Red. masses -- 2.7341 2.5519 2.9189 Frc consts -- 0.1298 0.2113 0.2823 IR Inten -- 0.3243 0.1106 2.3226 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 1 -0.14 -0.14 0.15 0.00 0.47 0.06 -0.29 0.09 0.13 3 1 -0.04 -0.03 0.27 -0.06 0.20 -0.33 0.12 0.03 -0.07 4 6 0.16 0.00 -0.09 0.10 0.00 0.05 0.02 0.06 -0.05 5 1 0.37 0.03 -0.22 0.15 -0.12 -0.06 0.14 0.02 -0.16 6 6 0.16 0.00 -0.09 0.10 0.00 0.05 -0.02 0.06 0.05 7 1 0.37 -0.03 -0.22 0.15 0.12 -0.06 -0.14 0.02 0.16 8 6 -0.05 0.04 0.16 -0.02 -0.22 -0.03 0.04 0.04 -0.03 9 1 -0.14 0.14 0.15 0.00 -0.47 0.06 0.29 0.09 -0.13 10 1 -0.04 0.03 0.27 -0.06 -0.20 -0.33 -0.12 0.03 0.07 11 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 0.25 -0.10 -0.07 12 1 0.01 0.00 -0.14 -0.04 0.01 -0.01 0.31 -0.04 -0.06 13 1 -0.27 0.00 -0.05 -0.10 0.01 0.01 0.35 -0.09 -0.09 14 6 -0.10 0.00 -0.07 -0.08 0.00 0.01 -0.25 -0.10 0.07 15 1 -0.27 0.00 -0.05 -0.10 -0.01 0.01 -0.35 -0.09 0.09 16 1 0.01 0.00 -0.14 -0.04 -0.01 -0.01 -0.31 -0.04 0.06 7 8 9 A A A Frequencies -- 490.9788 590.0438 626.7061 Red. masses -- 2.5057 1.9946 1.0930 Frc consts -- 0.3559 0.4091 0.2529 IR Inten -- 0.6437 0.0112 1.6405 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 1 0.31 0.09 -0.14 0.07 0.48 0.21 0.02 -0.03 0.00 3 1 -0.06 0.03 -0.09 -0.13 0.04 -0.33 -0.02 0.01 0.06 4 6 -0.14 0.00 0.14 0.10 -0.11 0.11 0.02 0.00 0.01 5 1 -0.40 0.04 0.34 0.21 -0.02 0.10 0.04 -0.01 0.00 6 6 0.14 0.00 -0.14 -0.10 -0.11 -0.11 0.02 0.00 0.01 7 1 0.40 0.04 -0.34 -0.21 -0.02 -0.10 0.04 0.01 0.00 8 6 -0.08 0.02 0.09 -0.03 0.07 -0.06 0.00 0.00 0.02 9 1 -0.31 0.09 0.14 -0.07 0.48 -0.21 0.02 0.03 0.00 10 1 0.06 0.03 0.09 0.13 0.04 0.33 -0.02 -0.01 0.06 11 6 0.09 -0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 12 1 0.08 -0.06 -0.07 -0.03 0.01 0.02 -0.45 0.06 0.25 13 1 0.03 0.00 -0.06 0.03 0.00 0.00 0.47 -0.06 -0.07 14 6 -0.09 -0.03 0.05 0.00 0.00 0.00 -0.03 0.00 -0.05 15 1 -0.03 0.00 0.06 -0.03 0.00 0.00 0.47 0.06 -0.07 16 1 -0.08 -0.06 0.07 0.03 0.01 -0.02 -0.45 -0.06 0.25 10 11 12 A A A Frequencies -- 695.9494 782.2978 814.9238 Red. masses -- 1.2105 1.5037 1.1189 Frc consts -- 0.3454 0.5422 0.4378 IR Inten -- 24.0284 0.4998 0.1771 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 1 -0.19 0.11 0.14 0.30 -0.13 -0.18 -0.31 0.15 0.19 3 1 0.32 -0.09 -0.28 -0.43 0.10 0.31 -0.28 0.03 0.06 4 6 -0.07 0.00 0.04 0.12 -0.03 -0.06 -0.02 -0.03 -0.01 5 1 0.37 -0.05 -0.29 -0.12 0.02 0.14 -0.03 -0.02 0.00 6 6 -0.07 0.00 0.04 -0.12 -0.03 0.06 -0.02 0.03 -0.01 7 1 0.37 0.05 -0.29 0.12 0.02 -0.14 -0.03 0.02 0.00 8 6 0.00 0.04 0.01 -0.01 0.04 0.02 0.00 -0.01 0.03 9 1 -0.19 -0.11 0.14 -0.30 -0.13 0.18 -0.31 -0.15 0.19 10 1 0.32 0.09 -0.28 0.43 0.10 -0.31 -0.28 -0.03 0.06 11 6 0.02 0.00 -0.02 0.04 -0.01 -0.01 0.02 -0.04 -0.02 12 1 -0.02 -0.01 0.00 0.10 -0.01 -0.05 0.33 0.13 -0.09 13 1 0.02 0.00 -0.01 0.02 0.02 -0.03 0.34 -0.05 -0.06 14 6 0.02 0.00 -0.02 -0.04 -0.01 0.01 0.02 0.04 -0.02 15 1 0.02 0.00 -0.01 -0.02 0.01 0.03 0.34 0.05 -0.06 16 1 -0.02 0.01 0.00 -0.10 -0.01 0.05 0.33 -0.13 -0.09 13 14 15 A A A Frequencies -- 856.6083 911.2835 949.9900 Red. masses -- 1.0294 1.1525 1.3726 Frc consts -- 0.4450 0.5639 0.7299 IR Inten -- 0.2567 14.1656 17.3484 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 1 0.07 -0.02 -0.04 -0.26 0.05 0.12 0.04 -0.28 -0.18 3 1 0.08 -0.01 -0.03 -0.27 0.04 0.16 0.07 0.13 0.42 4 6 0.00 0.01 0.00 -0.02 0.00 0.01 -0.06 0.06 0.03 5 1 0.00 0.01 0.00 0.03 -0.03 -0.05 0.23 -0.10 -0.27 6 6 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.06 -0.06 0.03 7 1 0.00 -0.01 0.00 -0.03 -0.03 0.05 0.23 0.10 -0.27 8 6 0.00 0.00 0.00 -0.03 0.00 0.01 0.03 -0.09 -0.03 9 1 0.07 0.02 -0.04 0.26 0.05 -0.12 0.04 0.28 -0.18 10 1 0.08 0.01 -0.03 0.27 0.04 -0.16 0.07 -0.13 0.42 11 6 -0.01 0.01 -0.03 0.07 0.01 -0.02 -0.02 -0.01 0.01 12 1 0.13 0.43 0.18 -0.35 -0.11 0.14 0.14 0.04 -0.05 13 1 -0.08 -0.43 0.24 -0.35 -0.12 0.11 0.10 0.04 -0.03 14 6 -0.01 -0.01 -0.03 -0.07 0.01 0.02 -0.02 0.01 0.01 15 1 -0.08 0.43 0.24 0.35 -0.12 -0.11 0.10 -0.04 -0.03 16 1 0.13 -0.43 0.18 0.35 -0.11 -0.14 0.14 -0.04 -0.05 16 17 18 A A A Frequencies -- 971.3254 984.0054 994.3653 Red. masses -- 1.2903 1.3081 1.1405 Frc consts -- 0.7172 0.7462 0.6644 IR Inten -- 0.1098 2.7730 1.9509 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 1 -0.19 -0.07 0.07 0.20 -0.02 -0.07 0.19 -0.05 -0.08 3 1 0.55 0.03 -0.01 0.32 -0.04 -0.19 0.15 -0.01 -0.06 4 6 0.00 0.05 -0.06 0.04 -0.01 -0.05 0.00 -0.01 0.01 5 1 -0.30 0.07 0.16 -0.26 0.04 0.19 0.11 0.01 -0.06 6 6 0.00 -0.05 -0.06 -0.04 -0.01 0.05 0.00 -0.01 -0.01 7 1 -0.30 -0.07 0.16 0.26 0.04 -0.19 -0.11 0.01 0.06 8 6 -0.01 -0.07 0.05 0.06 0.00 -0.04 0.04 0.01 -0.02 9 1 -0.19 0.07 0.07 -0.20 -0.02 0.07 -0.19 -0.05 0.08 10 1 0.55 -0.03 -0.01 -0.32 -0.04 0.19 -0.15 -0.01 0.06 11 6 0.00 0.00 -0.01 0.05 0.02 -0.04 0.05 0.01 0.04 12 1 0.06 0.01 -0.03 -0.40 -0.06 0.17 0.27 -0.06 -0.15 13 1 0.11 0.04 -0.05 -0.03 -0.07 0.03 -0.54 -0.01 0.12 14 6 0.00 0.00 -0.01 -0.05 0.02 0.04 -0.05 0.01 -0.04 15 1 0.11 -0.04 -0.05 0.03 -0.07 -0.03 0.54 -0.01 -0.12 16 1 0.06 -0.01 -0.03 0.40 -0.06 -0.17 -0.27 -0.06 0.15 19 20 21 A A A Frequencies -- 1012.2271 1016.8737 1110.0351 Red. masses -- 1.1873 1.1259 1.6474 Frc consts -- 0.7167 0.6860 1.1960 IR Inten -- 27.5872 5.1413 1.5841 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 1 0.45 0.01 -0.14 0.34 -0.11 -0.18 0.19 0.25 0.10 3 1 0.08 -0.06 -0.19 0.00 0.03 0.08 -0.15 0.05 0.02 4 6 0.01 -0.01 -0.01 -0.04 -0.01 0.04 -0.08 0.10 -0.07 5 1 0.08 0.06 -0.01 0.39 -0.08 -0.30 0.16 0.55 0.04 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 -0.01 -0.39 -0.08 0.30 0.16 -0.55 0.04 8 6 -0.06 0.02 0.03 0.02 0.02 0.00 0.07 -0.03 0.05 9 1 0.45 -0.01 -0.14 -0.34 -0.11 0.18 0.19 -0.25 0.10 10 1 0.08 0.06 -0.19 0.00 0.03 -0.08 -0.15 -0.05 0.02 11 6 -0.05 0.00 0.02 0.02 0.00 -0.03 0.01 -0.01 0.00 12 1 0.28 0.09 -0.11 -0.22 -0.02 0.10 -0.07 -0.03 0.03 13 1 0.30 0.13 -0.09 0.13 -0.02 -0.03 -0.05 -0.03 0.02 14 6 -0.05 0.00 0.02 -0.02 0.00 0.03 0.01 0.01 0.00 15 1 0.30 -0.13 -0.09 -0.13 -0.02 0.03 -0.05 0.03 0.02 16 1 0.28 -0.09 -0.11 0.22 -0.02 -0.10 -0.07 0.03 0.03 22 23 24 A A A Frequencies -- 1114.4278 1255.9610 1260.3067 Red. masses -- 1.5290 1.4096 1.7984 Frc consts -- 1.1188 1.3101 1.6830 IR Inten -- 0.4869 0.0462 0.1203 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 1 -0.23 -0.21 -0.03 0.04 0.07 0.04 -0.27 -0.08 0.01 3 1 0.38 0.13 0.31 -0.01 0.00 0.01 -0.07 -0.02 -0.02 4 6 0.02 -0.08 0.05 -0.01 0.00 -0.02 0.04 0.04 0.04 5 1 -0.13 -0.32 -0.01 -0.06 -0.10 -0.06 0.09 0.26 0.15 6 6 -0.02 -0.08 -0.05 0.01 0.00 0.02 0.04 -0.04 0.04 7 1 0.13 -0.32 0.01 0.06 -0.10 0.06 0.09 -0.26 0.15 8 6 -0.03 0.12 0.00 -0.02 0.00 -0.02 0.00 0.02 -0.05 9 1 0.23 -0.21 0.03 -0.04 0.07 -0.04 -0.27 0.08 0.01 10 1 -0.38 0.13 -0.31 0.01 0.00 -0.01 -0.07 0.02 -0.02 11 6 0.00 0.00 0.00 0.04 0.00 0.12 -0.02 0.17 0.00 12 1 0.01 0.01 0.00 -0.14 -0.45 -0.08 0.07 0.36 0.06 13 1 0.01 0.00 0.00 0.09 0.44 -0.15 0.00 0.37 -0.10 14 6 0.00 0.00 0.00 -0.04 0.00 -0.12 -0.02 -0.17 0.00 15 1 -0.01 0.00 0.00 -0.09 0.44 0.15 0.00 -0.37 -0.10 16 1 -0.01 0.01 0.00 0.14 -0.45 0.08 0.07 -0.36 0.06 25 26 27 A A A Frequencies -- 1281.0076 1326.6377 1454.2624 Red. masses -- 1.4688 1.5000 1.2165 Frc consts -- 1.4201 1.5554 1.5158 IR Inten -- 0.2659 1.5376 0.8160 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 1 0.25 0.27 0.14 0.19 0.23 0.11 0.10 0.36 0.10 3 1 -0.04 0.01 0.04 -0.03 0.02 0.08 0.20 0.05 0.40 4 6 -0.05 0.02 -0.08 -0.05 -0.01 -0.06 -0.05 -0.06 -0.05 5 1 -0.23 -0.42 -0.24 -0.21 -0.41 -0.22 0.11 0.34 0.09 6 6 0.05 0.02 0.08 -0.05 0.01 -0.06 0.05 -0.06 0.05 7 1 0.23 -0.42 0.24 -0.21 0.41 -0.22 -0.11 0.34 -0.09 8 6 -0.06 0.00 -0.09 0.06 0.00 0.06 0.01 0.00 0.02 9 1 -0.25 0.27 -0.14 0.19 -0.23 0.11 -0.10 0.36 -0.10 10 1 0.04 0.01 -0.04 -0.03 -0.02 0.08 -0.20 0.05 -0.40 11 6 -0.01 0.00 -0.03 0.01 0.09 0.00 0.00 0.00 0.00 12 1 0.08 0.13 0.00 -0.05 0.20 0.09 0.01 0.00 0.00 13 1 -0.02 -0.10 0.03 -0.08 0.21 -0.05 0.01 -0.01 0.00 14 6 0.01 0.00 0.03 0.01 -0.09 0.00 0.00 0.00 0.00 15 1 0.02 -0.10 -0.03 -0.08 -0.21 -0.05 -0.01 -0.01 0.00 16 1 -0.08 0.13 0.00 -0.05 -0.20 0.09 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.8236 1513.9679 1567.6611 Red. masses -- 1.1082 1.6240 1.4398 Frc consts -- 1.4551 2.1931 2.0847 IR Inten -- 1.1843 6.8909 2.5887 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 1 0.01 0.00 0.00 -0.08 -0.30 -0.05 0.03 0.32 0.08 3 1 0.00 0.00 0.00 -0.27 -0.05 -0.41 0.09 -0.02 0.25 4 6 0.00 0.00 0.00 0.02 0.16 0.01 0.02 0.05 0.02 5 1 0.00 -0.01 0.00 -0.15 -0.22 -0.13 -0.04 -0.06 -0.01 6 6 0.00 0.00 0.00 0.02 -0.16 0.01 0.02 -0.05 0.02 7 1 0.00 -0.01 0.00 -0.15 0.22 -0.13 -0.04 0.06 -0.01 8 6 0.00 0.00 0.00 0.03 0.01 0.04 -0.03 0.05 -0.05 9 1 -0.01 0.00 0.00 -0.08 0.30 -0.05 0.03 -0.32 0.08 10 1 0.00 0.00 0.00 -0.27 0.05 -0.41 0.09 0.02 0.25 11 6 -0.01 0.07 0.00 -0.02 0.01 0.00 -0.02 0.10 0.01 12 1 0.02 -0.38 -0.31 0.02 -0.10 -0.09 0.03 -0.27 -0.27 13 1 0.19 -0.40 0.24 0.08 -0.10 0.06 0.18 -0.27 0.20 14 6 0.01 0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.10 0.01 15 1 -0.19 -0.40 -0.24 0.08 0.10 0.06 0.18 0.27 0.20 16 1 -0.02 -0.38 0.31 0.02 0.10 -0.09 0.03 0.27 -0.27 31 32 33 A A A Frequencies -- 1612.9425 1616.7496 3152.3743 Red. masses -- 2.4766 2.3697 1.0816 Frc consts -- 3.7962 3.6494 6.3326 IR Inten -- 1.2997 0.6287 4.0100 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 1 -0.06 -0.35 -0.07 0.06 0.38 0.03 0.02 -0.03 0.06 3 1 -0.07 0.06 -0.21 0.16 -0.08 0.33 0.01 0.20 -0.02 4 6 -0.06 -0.16 -0.04 0.11 0.10 0.11 -0.03 0.03 -0.04 5 1 0.10 0.14 0.05 -0.09 -0.37 -0.04 0.34 -0.31 0.49 6 6 -0.06 0.16 -0.04 -0.11 0.10 -0.11 0.03 0.03 0.04 7 1 0.10 -0.14 0.05 0.09 -0.37 0.04 -0.34 -0.31 -0.49 8 6 0.06 -0.08 0.06 0.10 -0.10 0.10 0.00 -0.01 0.00 9 1 -0.06 0.35 -0.07 -0.06 0.38 -0.03 -0.02 -0.03 -0.06 10 1 -0.07 -0.06 -0.21 -0.16 -0.08 -0.33 -0.01 0.20 0.02 11 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.04 -0.22 -0.24 -0.01 0.00 0.01 0.02 -0.02 0.03 13 1 0.12 -0.22 0.21 -0.01 0.00 0.00 0.00 -0.01 -0.02 14 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.12 0.22 0.21 0.01 0.00 0.00 0.00 -0.01 0.02 16 1 -0.04 0.22 -0.24 0.01 0.00 -0.01 -0.02 -0.02 -0.03 34 35 36 A A A Frequencies -- 3161.8942 3162.7764 3170.0458 Red. masses -- 1.0534 1.0647 1.0617 Frc consts -- 6.2047 6.2753 6.2862 IR Inten -- 3.0086 23.4168 26.8798 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 1 0.04 -0.05 0.13 0.10 -0.12 0.29 0.12 -0.15 0.35 3 1 0.01 0.15 -0.02 0.02 0.48 -0.06 0.02 0.51 -0.06 4 6 0.01 0.00 0.01 -0.02 0.02 -0.02 0.01 0.00 0.01 5 1 -0.05 0.05 -0.07 0.19 -0.18 0.28 -0.08 0.07 -0.12 6 6 -0.01 0.00 -0.01 -0.02 -0.02 -0.02 -0.01 0.00 -0.01 7 1 0.05 0.05 0.07 0.19 0.18 0.28 0.08 0.07 0.12 8 6 0.01 -0.01 0.01 -0.01 0.03 -0.02 0.02 -0.03 0.03 9 1 -0.04 -0.05 -0.13 0.10 0.12 0.29 -0.12 -0.15 -0.35 10 1 -0.01 0.15 0.02 0.02 -0.48 -0.06 -0.02 0.51 0.06 11 6 -0.02 0.04 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 12 1 0.24 -0.26 0.41 -0.03 0.04 -0.06 -0.08 0.09 -0.13 13 1 -0.05 -0.19 -0.34 0.01 0.03 0.05 0.02 0.07 0.12 14 6 0.02 0.04 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 15 1 0.05 -0.19 0.34 0.01 -0.03 0.05 -0.02 0.07 -0.12 16 1 -0.24 -0.26 -0.41 -0.03 -0.04 -0.06 0.08 0.09 0.13 37 38 39 A A A Frequencies -- 3174.0550 3177.0732 3238.5980 Red. masses -- 1.0664 1.0830 1.1144 Frc consts -- 6.3301 6.4407 6.8867 IR Inten -- 10.4199 7.5632 1.0406 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 1 0.01 -0.02 0.04 -0.09 0.11 -0.26 -0.06 0.07 -0.17 3 1 0.00 -0.01 0.00 -0.01 -0.28 0.03 0.01 0.15 -0.01 4 6 0.01 -0.01 0.01 -0.03 0.02 -0.04 0.00 0.00 0.00 5 1 -0.09 0.09 -0.14 0.28 -0.26 0.40 -0.01 0.01 -0.02 6 6 0.01 0.01 0.01 -0.03 -0.02 -0.04 0.00 0.00 0.00 7 1 -0.09 -0.09 -0.14 0.28 0.26 0.40 0.01 0.01 0.02 8 6 0.00 0.00 0.00 0.01 -0.02 0.02 0.00 -0.02 -0.02 9 1 0.01 0.02 0.04 -0.09 -0.11 -0.26 0.06 0.07 0.17 10 1 0.00 0.01 0.00 -0.01 0.28 0.03 -0.01 0.16 0.01 11 6 0.02 -0.05 0.00 0.00 -0.01 0.00 0.02 0.01 0.06 12 1 -0.24 0.26 -0.40 -0.06 0.07 -0.10 -0.17 0.19 -0.27 13 1 0.05 0.20 0.36 0.01 0.05 0.10 -0.06 -0.27 -0.46 14 6 0.02 0.05 0.00 0.00 0.01 0.00 -0.02 0.01 -0.06 15 1 0.05 -0.20 0.36 0.01 -0.05 0.10 0.06 -0.27 0.46 16 1 -0.24 -0.26 -0.40 -0.06 -0.07 -0.10 0.17 0.19 0.27 40 41 42 A A A Frequencies -- 3244.4093 3246.7713 3262.8894 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9111 6.9191 7.0053 IR Inten -- 8.1454 15.9399 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 1 0.17 -0.19 0.48 0.16 -0.18 0.47 0.02 -0.02 0.06 3 1 -0.03 -0.42 0.04 -0.02 -0.38 0.03 0.00 -0.05 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 -0.04 0.06 0.03 -0.03 0.05 0.00 0.00 0.01 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.04 0.06 -0.03 -0.03 -0.05 0.00 0.00 0.01 8 6 -0.01 -0.05 -0.04 0.01 0.05 0.04 0.00 -0.01 -0.01 9 1 0.17 0.19 0.48 -0.16 -0.18 -0.47 0.02 0.02 0.06 10 1 -0.03 0.42 0.04 0.02 -0.38 -0.03 0.00 0.05 0.00 11 6 0.00 0.00 0.01 0.01 0.00 0.02 -0.02 -0.01 -0.07 12 1 -0.02 0.02 -0.02 -0.07 0.08 -0.12 0.19 -0.22 0.31 13 1 -0.01 -0.04 -0.07 -0.02 -0.10 -0.17 0.06 0.28 0.48 14 6 0.00 0.00 0.01 -0.01 0.00 -0.02 -0.02 0.01 -0.07 15 1 -0.01 0.04 -0.07 0.02 -0.10 0.17 0.06 -0.28 0.48 16 1 -0.02 -0.02 -0.02 0.07 0.08 0.12 0.19 0.22 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 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 -- 415.83514 521.83594 800.10028 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) 0.20829 0.16598 0.10825 Rotational constants (GHZ): 4.34004 3.45845 2.25564 1 imaginary frequencies ignored. Zero-point vibrational energy 369028.9 (Joules/Mol) 88.20003 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.91 289.89 408.38 539.42 582.96 (Kelvin) 706.41 848.94 901.69 1001.31 1125.55 1172.49 1232.47 1311.13 1366.82 1397.52 1415.76 1430.67 1456.37 1463.05 1597.09 1603.41 1807.05 1813.30 1843.08 1908.73 2092.36 2147.84 2178.26 2255.51 2320.66 2326.14 4535.56 4549.25 4550.52 4560.98 4566.75 4571.09 4659.61 4667.98 4671.37 4694.56 Zero-point correction= 0.140556 (Hartree/Particle) Thermal correction to Energy= 0.146978 Thermal correction to Enthalpy= 0.147922 Thermal correction to Gibbs Free Energy= 0.110982 Sum of electronic and zero-point Energies= -234.403330 Sum of electronic and thermal Energies= -234.396908 Sum of electronic and thermal Enthalpies= -234.395964 Sum of electronic and thermal Free Energies= -234.432903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.230 24.807 77.746 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.452 18.845 11.962 Vibration 1 0.614 1.917 2.857 Vibration 2 0.638 1.838 2.120 Vibration 3 0.682 1.704 1.510 Vibration 4 0.746 1.524 1.060 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 0.894839D-51 -51.048255 -117.542951 Total V=0 0.400625D+14 13.602738 31.321463 Vib (Bot) 0.205259D-63 -63.687699 -146.646346 Vib (Bot) 1 0.149487D+01 0.174604 0.402041 Vib (Bot) 2 0.989085D+00 -0.004766 -0.010975 Vib (Bot) 3 0.675992D+00 -0.170058 -0.391574 Vib (Bot) 4 0.483966D+00 -0.315185 -0.725741 Vib (Bot) 5 0.438223D+00 -0.358305 -0.825028 Vib (Bot) 6 0.337416D+00 -0.471834 -1.086438 Vib (Bot) 7 0.255653D+00 -0.592348 -1.363933 Vib (V=0) 0.918956D+01 0.963295 2.218069 Vib (V=0) 1 0.207628D+01 0.317285 0.730576 Vib (V=0) 2 0.160828D+01 0.206362 0.475167 Vib (V=0) 3 0.134081D+01 0.127368 0.293276 Vib (V=0) 4 0.119586D+01 0.077681 0.178867 Vib (V=0) 5 0.116486D+01 0.066274 0.152601 Vib (V=0) 6 0.110320D+01 0.042654 0.098215 Vib (V=0) 7 0.106157D+01 0.025948 0.059747 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149158D+06 5.173646 11.912761 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004272 -0.000009374 -0.000002995 2 1 0.000003964 -0.000002706 -0.000003607 3 1 0.000008518 -0.000000392 0.000002184 4 6 -0.000009372 0.000005197 0.000000202 5 1 -0.000000920 0.000000581 0.000001174 6 6 -0.000008756 -0.000005100 -0.000000008 7 1 -0.000000904 -0.000000552 0.000001150 8 6 -0.000004689 0.000009274 -0.000003042 9 1 0.000003981 0.000002860 -0.000003817 10 1 0.000008847 0.000000382 0.000002342 11 6 0.000007851 0.000001667 0.000002616 12 1 -0.000005574 -0.000004548 0.000000013 13 1 -0.000000364 0.000003517 0.000000670 14 6 0.000007003 -0.000001664 0.000002334 15 1 0.000000223 -0.000003492 0.000000537 16 1 -0.000005536 0.000004349 0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009374 RMS 0.000004440 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019501 RMS 0.000004807 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 --- -0.03372 0.00166 0.00690 0.01125 0.01502 Eigenvalues --- 0.01731 0.01976 0.02215 0.02530 0.02572 Eigenvalues --- 0.02961 0.02975 0.03369 0.04370 0.04904 Eigenvalues --- 0.04978 0.05161 0.05470 0.05595 0.05756 Eigenvalues --- 0.06091 0.06512 0.07464 0.09212 0.12103 Eigenvalues --- 0.12616 0.14101 0.16767 0.35286 0.35378 Eigenvalues --- 0.35939 0.35968 0.35998 0.36021 0.36191 Eigenvalues --- 0.36643 0.36675 0.36724 0.37554 0.46063 Eigenvalues --- 0.46280 0.50298 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 D20 1 0.58159 0.58159 -0.18738 0.18737 -0.17758 D2 D23 D1 A17 A3 1 0.17757 -0.15018 0.15018 -0.11871 -0.11871 Angle between quadratic step and forces= 38.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014510 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R2 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R3 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R4 4.29374 0.00000 0.00000 -0.00006 -0.00006 4.29368 R5 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R6 2.65924 0.00000 0.00000 0.00002 0.00002 2.65926 R7 2.05806 0.00000 0.00000 0.00000 0.00000 2.05805 R8 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R9 2.04844 0.00000 0.00000 -0.00001 -0.00001 2.04844 R10 2.05470 0.00000 0.00000 0.00000 0.00000 2.05469 R11 4.29376 0.00000 0.00000 -0.00008 -0.00008 4.29368 R12 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R13 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R14 2.61929 -0.00001 0.00000 -0.00001 -0.00001 2.61928 R15 2.04882 0.00000 0.00000 0.00000 0.00000 2.04881 R16 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 A1 1.99837 0.00000 0.00000 -0.00003 -0.00003 1.99834 A2 2.10580 0.00000 0.00000 -0.00004 -0.00004 2.10576 A3 1.47756 -0.00001 0.00000 -0.00016 -0.00016 1.47740 A4 2.09492 0.00000 0.00000 0.00009 0.00009 2.09501 A5 1.82361 -0.00001 0.00000 -0.00013 -0.00013 1.82348 A6 1.78452 0.00002 0.00000 0.00019 0.00019 1.78472 A7 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A8 2.12990 -0.00001 0.00000 -0.00009 -0.00009 2.12981 A9 2.05800 0.00000 0.00000 0.00005 0.00005 2.05804 A10 2.05800 0.00000 0.00000 0.00005 0.00005 2.05804 A11 2.12990 -0.00001 0.00000 -0.00009 -0.00009 2.12981 A12 2.07107 0.00000 0.00000 0.00004 0.00004 2.07111 A13 2.10580 0.00000 0.00000 -0.00004 -0.00004 2.10576 A14 2.09492 0.00000 0.00000 0.00010 0.00010 2.09501 A15 1.78453 0.00002 0.00000 0.00019 0.00019 1.78472 A16 1.99837 0.00000 0.00000 -0.00003 -0.00003 1.99834 A17 1.47755 -0.00001 0.00000 -0.00015 -0.00015 1.47740 A18 1.82361 -0.00001 0.00000 -0.00014 -0.00014 1.82348 A19 1.58459 0.00000 0.00000 -0.00014 -0.00014 1.58446 A20 1.59390 0.00000 0.00000 0.00009 0.00009 1.59399 A21 1.90448 0.00000 0.00000 -0.00004 -0.00004 1.90444 A22 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 A23 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A24 2.09540 0.00000 0.00000 -0.00006 -0.00006 2.09534 A25 1.90448 0.00000 0.00000 -0.00004 -0.00004 1.90444 A26 1.59390 0.00000 0.00000 0.00008 0.00008 1.59399 A27 1.58458 0.00000 0.00000 -0.00013 -0.00013 1.58446 A28 2.09539 0.00000 0.00000 -0.00005 -0.00005 2.09534 A29 2.09384 0.00000 0.00000 0.00009 0.00009 2.09393 A30 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 D1 2.80345 0.00000 0.00000 0.00000 0.00000 2.80344 D2 -0.57784 0.00000 0.00000 0.00001 0.00001 -0.57783 D3 0.11440 0.00000 0.00000 -0.00006 -0.00006 0.11434 D4 3.01629 0.00000 0.00000 -0.00004 -0.00004 3.01625 D5 -1.89105 0.00000 0.00000 -0.00008 -0.00008 -1.89114 D6 1.01084 0.00000 0.00000 -0.00007 -0.00007 1.01078 D7 1.23504 0.00000 0.00000 -0.00005 -0.00005 1.23498 D8 -2.90899 0.00000 0.00000 -0.00008 -0.00008 -2.90907 D9 -0.89851 0.00000 0.00000 -0.00009 -0.00009 -0.89859 D10 -3.05930 -0.00001 0.00000 -0.00012 -0.00012 -3.05942 D11 -0.92013 0.00000 0.00000 -0.00015 -0.00015 -0.92029 D12 1.09035 0.00000 0.00000 -0.00015 -0.00015 1.09019 D13 -0.86363 0.00000 0.00000 0.00002 0.00002 -0.86361 D14 1.27553 0.00000 0.00000 -0.00002 -0.00002 1.27552 D15 -2.99717 0.00000 0.00000 -0.00002 -0.00002 -2.99719 D16 -2.90361 0.00000 0.00000 -0.00002 -0.00002 -2.90362 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 2.90361 0.00000 0.00000 0.00002 0.00002 2.90362 D20 0.57785 0.00000 0.00000 -0.00002 -0.00002 0.57783 D21 -3.01629 0.00000 0.00000 0.00004 0.00004 -3.01625 D22 -1.01083 0.00000 0.00000 0.00006 0.00006 -1.01078 D23 -2.80344 0.00000 0.00000 0.00000 0.00000 -2.80344 D24 -0.11440 0.00000 0.00000 0.00006 0.00006 -0.11434 D25 1.89106 0.00000 0.00000 0.00007 0.00007 1.89114 D26 2.99714 0.00000 0.00000 0.00006 0.00006 2.99719 D27 -1.27557 0.00000 0.00000 0.00006 0.00006 -1.27552 D28 0.86359 0.00000 0.00000 0.00002 0.00002 0.86361 D29 0.89847 0.00000 0.00000 0.00013 0.00013 0.89859 D30 2.90895 0.00000 0.00000 0.00013 0.00013 2.90907 D31 -1.23508 0.00000 0.00000 0.00009 0.00009 -1.23498 D32 -1.09039 0.00000 0.00000 0.00019 0.00019 -1.09019 D33 0.92009 0.00000 0.00000 0.00019 0.00019 0.92029 D34 3.05926 0.00001 0.00000 0.00016 0.00016 3.05942 D35 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D36 -1.80167 0.00000 0.00000 -0.00007 -0.00007 -1.80174 D37 1.78927 -0.00001 0.00000 -0.00016 -0.00016 1.78911 D38 -1.78924 0.00001 0.00000 0.00013 0.00013 -1.78911 D39 2.69225 0.00000 0.00000 0.00008 0.00008 2.69233 D40 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D41 1.80171 0.00000 0.00000 0.00003 0.00003 1.80174 D42 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D43 -2.69222 0.00000 0.00000 -0.00011 -0.00011 -2.69233 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000421 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-1.391439D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.084 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3831 -DE/DX = 0.0 ! ! R4 R(1,14) 2.2722 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0891 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4072 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0891 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3831 -DE/DX = 0.0 ! ! R9 R(8,9) 1.084 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0873 -DE/DX = 0.0 ! ! R11 R(8,11) 2.2722 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0863 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0842 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3861 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0842 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0863 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.498 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6534 -DE/DX = 0.0 ! ! A3 A(2,1,14) 84.6579 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0302 -DE/DX = 0.0 ! ! A5 A(3,1,14) 104.4849 -DE/DX = 0.0 ! ! A6 A(4,1,14) 102.2457 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.6634 -DE/DX = 0.0 ! ! A8 A(1,4,6) 122.0341 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.9146 -DE/DX = 0.0 ! ! A10 A(4,6,7) 117.9146 -DE/DX = 0.0 ! ! A11 A(4,6,8) 122.0341 -DE/DX = 0.0 ! ! A12 A(7,6,8) 118.6633 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.6536 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.0299 -DE/DX = 0.0 ! ! A15 A(6,8,11) 102.2459 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.498 -DE/DX = 0.0 ! ! A17 A(9,8,11) 84.6575 -DE/DX = 0.0 ! ! A18 A(10,8,11) 104.4853 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.7905 -DE/DX = 0.0 ! ! A20 A(8,11,13) 91.3237 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.1186 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.162 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9681 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.0574 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.1185 -DE/DX = 0.0 ! ! A26 A(1,14,15) 91.3239 -DE/DX = 0.0 ! ! A27 A(1,14,16) 90.79 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.0573 -DE/DX = 0.0 ! ! A29 A(11,14,16) 119.9684 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.162 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 160.6257 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.1078 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 6.5544 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 172.8209 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -108.3494 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 57.9171 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) 70.7623 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) -166.6726 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -51.4807 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) -175.2848 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -52.7197 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 62.4722 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) -49.4824 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 73.0826 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -171.7255 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -166.3645 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0001 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0001 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 166.3645 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 33.1083 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -172.8207 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) -57.9163 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -160.6254 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -6.5544 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) 108.35 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 171.7232 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -73.0849 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) 49.4802 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 51.4784 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 166.6703 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -70.7646 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -62.4745 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 52.7175 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 175.2825 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.0011 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -103.2281 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 102.5178 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -102.516 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 154.2547 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0006 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 103.2303 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.001 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -154.2531 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RB3LYP|6-31G(d)|C6H10|GCW114|24-Ja n-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||TS opt2||0,1|C,-1.5844362995,1.4042478935,-0.0011208473|H,-1 .2343787532,1.0346431897,0.9558978275|H,-1.5335334324,2.4845557844,-0. 1131974188|C,-2.4850560505,0.6720145426,-0.753189019|H,-3.0562932847,1 .1827619996,-1.5270833761|C,-2.4871568765,-0.7351922537,-0.753257568|H ,-3.0599157385,-1.2441559008,-1.5272024993|C,-1.5887268582,-1.47018638 01,-0.0012628503|H,-1.2375696207,-1.1017293074,0.9557956182|H,-1.54105 23057,-2.5506299474,-0.1134521404|C,0.4124785967,-0.7289428917,-0.7812 871758|H,0.9354926607,-1.2723669967,0.0004807857|H,0.2798260224,-1.271 7455402,-1.7103881104|C,0.4145370091,0.657126214,-0.7812367168|H,0.283 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