Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7908. 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 22-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise 1\MOsTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.6192 -0.10836 0. H -0.64974 -0.60268 -0.96476 H 0.04345 -0.59507 0.70599 C -0.64458 1.33984 -0.00036 H -0.69324 1.8337 -0.96414 H -0.00684 1.85141 0.71036 C -2.34002 -0.83154 0.71818 H -2.23561 -1.89457 0.54701 C -3.33872 -0.11544 -0.03613 H -4.05934 1.7882 -0.67754 C -3.36837 1.24215 -0.03715 C -2.40386 2.0026 0.71656 H -4.00527 -0.69261 -0.67477 H -2.19054 -0.55211 1.75631 H -2.33953 3.06748 0.53908 H -2.23927 1.73267 1.75426 Add virtual bond connecting atoms C7 and C1 Dist= 3.78D+00. Add virtual bond connecting atoms C12 and C4 Dist= 3.80D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0845 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0837 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4484 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.0 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.084 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(4,12) 2.012 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0818 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4419 calculate D2E/DX2 analytically ! ! R10 R(7,14) 1.0854 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3579 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0889 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.4411 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0815 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0848 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0824 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.0676 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 97.4928 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.3826 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 97.4568 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 110.2761 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.1625 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 117.4954 calculate D2E/DX2 analytically ! ! A9 A(1,4,12) 110.156 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 113.2395 calculate D2E/DX2 analytically ! ! A11 A(5,4,12) 97.324 calculate D2E/DX2 analytically ! ! A12 A(6,4,12) 97.2053 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 102.4425 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 103.2092 calculate D2E/DX2 analytically ! ! A15 A(1,7,14) 97.5777 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 118.1701 calculate D2E/DX2 analytically ! ! A17 A(8,7,14) 113.0182 calculate D2E/DX2 analytically ! ! A18 A(9,7,14) 117.8957 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 120.7989 calculate D2E/DX2 analytically ! ! A20 A(7,9,13) 117.8807 calculate D2E/DX2 analytically ! ! A21 A(11,9,13) 121.0778 calculate D2E/DX2 analytically ! ! A22 A(9,11,10) 121.0409 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 120.8344 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 117.8844 calculate D2E/DX2 analytically ! ! A25 A(4,12,11) 103.0055 calculate D2E/DX2 analytically ! ! A26 A(4,12,15) 102.3482 calculate D2E/DX2 analytically ! ! A27 A(4,12,16) 97.2514 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 118.2665 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 118.0711 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 113.1395 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0501 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -140.036 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) 109.9859 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 139.5603 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -0.5257 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,12) -110.5038 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) -110.1257 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) 109.7882 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,12) -0.1898 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 50.6347 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) -72.6207 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,14) 166.3124 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) -63.9488 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,9) 172.7958 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,14) 51.7289 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,8) 173.1734 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,9) 49.918 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,14) -71.1489 calculate D2E/DX2 analytically ! ! D19 D(1,4,12,11) -49.5606 calculate D2E/DX2 analytically ! ! D20 D(1,4,12,15) -172.7984 calculate D2E/DX2 analytically ! ! D21 D(1,4,12,16) 71.5197 calculate D2E/DX2 analytically ! ! D22 D(5,4,12,11) 72.9514 calculate D2E/DX2 analytically ! ! D23 D(5,4,12,15) -50.2864 calculate D2E/DX2 analytically ! ! D24 D(5,4,12,16) -165.9684 calculate D2E/DX2 analytically ! ! D25 D(6,4,12,11) -172.3884 calculate D2E/DX2 analytically ! ! D26 D(6,4,12,15) 64.3738 calculate D2E/DX2 analytically ! ! D27 D(6,4,12,16) -51.3081 calculate D2E/DX2 analytically ! ! D28 D(1,7,9,11) -56.629 calculate D2E/DX2 analytically ! ! D29 D(1,7,9,13) 117.7721 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) -168.7614 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,13) 5.6397 calculate D2E/DX2 analytically ! ! D32 D(14,7,9,11) 49.4831 calculate D2E/DX2 analytically ! ! D33 D(14,7,9,13) -136.1158 calculate D2E/DX2 analytically ! ! D34 D(7,9,11,10) 174.1756 calculate D2E/DX2 analytically ! ! D35 D(7,9,11,12) -0.0734 calculate D2E/DX2 analytically ! ! D36 D(13,9,11,10) -0.0454 calculate D2E/DX2 analytically ! ! D37 D(13,9,11,12) -174.2944 calculate D2E/DX2 analytically ! ! D38 D(9,11,12,4) 56.3581 calculate D2E/DX2 analytically ! ! D39 D(9,11,12,15) 168.2829 calculate D2E/DX2 analytically ! ! D40 D(9,11,12,16) -49.3058 calculate D2E/DX2 analytically ! ! D41 D(10,11,12,4) -118.0678 calculate D2E/DX2 analytically ! ! D42 D(10,11,12,15) -6.143 calculate D2E/DX2 analytically ! ! D43 D(10,11,12,16) 136.2683 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.619195 -0.108359 0.000000 2 1 0 -0.649737 -0.602685 -0.964755 3 1 0 0.043449 -0.595071 0.705991 4 6 0 -0.644580 1.339844 -0.000363 5 1 0 -0.693238 1.833704 -0.964140 6 1 0 -0.006842 1.851413 0.710358 7 6 0 -2.340016 -0.831537 0.718183 8 1 0 -2.235607 -1.894568 0.547010 9 6 0 -3.338716 -0.115437 -0.036127 10 1 0 -4.059345 1.788203 -0.677541 11 6 0 -3.368374 1.242154 -0.037150 12 6 0 -2.403860 2.002595 0.716564 13 1 0 -4.005271 -0.692607 -0.674769 14 1 0 -2.190539 -0.552111 1.756312 15 1 0 -2.339531 3.067482 0.539084 16 1 0 -2.239271 1.732665 1.754260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084455 0.000000 3 H 1.083701 1.808856 0.000000 4 C 1.448425 2.168754 2.171685 0.000000 5 H 2.169483 2.436778 3.038255 1.084034 0.000000 6 H 2.172623 3.040052 2.447005 1.083300 1.809805 7 C 1.999999 2.396184 2.395197 2.847052 3.556065 8 H 2.470334 2.543497 2.628320 3.645875 4.308421 9 C 2.719771 2.886238 3.495687 3.062269 3.414516 10 H 3.986306 4.174238 4.942375 3.510016 3.378592 11 C 3.063209 3.413923 3.945655 2.725793 2.892334 12 C 2.855630 3.562480 3.568935 2.012036 2.404063 13 H 3.501738 3.369241 4.278802 3.984961 4.175589 14 H 2.398056 3.127433 2.468952 3.009217 3.915978 15 H 3.651868 4.311271 4.372727 2.479636 2.547974 16 H 3.015202 3.920908 3.424621 2.403341 3.128918 6 7 8 9 10 6 H 0.000000 7 C 3.555556 0.000000 8 H 4.361932 1.081775 0.000000 9 C 3.940447 1.441937 2.173063 0.000000 10 H 4.284044 3.430331 4.288163 2.134143 0.000000 11 C 3.497122 2.434798 3.385768 1.357916 1.088903 12 C 2.401788 2.834851 3.904476 2.434453 2.174884 13 H 4.937413 2.175474 2.463567 1.088707 2.481401 14 H 3.411668 1.085420 1.807383 2.172978 3.859164 15 H 2.636209 3.903130 4.963144 3.385294 2.464647 16 H 2.467300 2.767442 3.822863 2.798169 3.037994 11 12 13 14 15 11 C 0.000000 12 C 1.441057 0.000000 13 H 2.134360 3.429932 0.000000 14 H 2.796997 2.766424 3.036963 0.000000 15 H 2.173105 1.081491 4.287936 3.821688 0.000000 16 H 2.173621 1.084788 3.860166 2.285296 1.807883 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 -1.438726 0.697750 -0.236923 2 1 0 -1.408184 1.192076 -1.201678 3 1 0 -2.101370 1.184462 0.469068 4 6 0 -1.413341 -0.750453 -0.237286 5 1 0 -1.364684 -1.244313 -1.201062 6 1 0 -2.051079 -1.262022 0.473435 7 6 0 0.282095 1.420928 0.481260 8 1 0 0.177686 2.483959 0.310087 9 6 0 1.280795 0.704829 -0.273050 10 1 0 2.001423 -1.198812 -0.914463 11 6 0 1.310453 -0.652763 -0.274073 12 6 0 0.345938 -1.413204 0.479642 13 1 0 1.947349 1.281998 -0.911692 14 1 0 0.132618 1.141502 1.519390 15 1 0 0.281610 -2.478091 0.302161 16 1 0 0.181350 -1.143274 1.517337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4117860 3.8702764 2.4288499 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.718798769787 1.318556780234 -0.447719319609 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.661082578074 2.252696954408 -2.270842338400 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -3.971014334010 2.238308002353 0.886410927385 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.670827314950 -1.418150237107 -0.448405687038 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.578878122899 -2.351411443940 -2.269679098582 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -3.875977636962 -2.384876501088 0.894663040154 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 0.533082030781 2.685164028331 0.909449051103 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 0.335777609166 4.694001679357 0.585979469984 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 2.420351794335 1.331932851924 -0.515988964283 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.782141580247 -2.265426943235 -1.728085535315 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.476396670554 -1.233543680617 -0.517923250158 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 0.653728745144 -2.670568596602 0.906391077377 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 3.679956900037 2.422624261696 -1.722847686906 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 0.250610923949 2.157125548044 2.871230233565 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.532165786847 -4.682913463869 0.571001387272 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.342700935236 -2.160474970703 2.867352156493 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4729283908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.981920839906E-01 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.12D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.49D-03 Max=2.77D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.95D-04 Max=4.14D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.61D-05 Max=7.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.49D-05 Max=1.17D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.77D-06 Max=2.55D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.18D-07 Max=3.81D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=8.49D-08 Max=8.38D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 7 RMS=1.38D-08 Max=1.06D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.94D-09 Max=8.80D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) Virtual (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 -- -1.04312 -0.94401 -0.91141 -0.80658 -0.74941 Alpha occ. eigenvalues -- -0.65111 -0.61192 -0.58279 -0.51749 -0.50344 Alpha occ. eigenvalues -- -0.49508 -0.47334 -0.46042 -0.43398 -0.42870 Alpha occ. eigenvalues -- -0.33701 -0.33118 Alpha virt. eigenvalues -- 0.03408 0.03705 0.10237 0.18149 0.18819 Alpha virt. eigenvalues -- 0.19333 0.21142 0.21602 0.21804 0.22923 Alpha virt. eigenvalues -- 0.23304 0.23543 0.23881 0.24073 0.24225 Alpha virt. eigenvalues -- 0.24257 0.24853 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04312 -0.94401 -0.91141 -0.80658 -0.74941 1 1 C 1S 0.26076 0.50361 0.13387 -0.14008 -0.41513 2 1PX 0.04523 -0.05401 0.03796 0.08053 0.06487 3 1PY -0.05202 -0.12618 0.09542 0.08849 -0.25529 4 1PZ 0.00962 -0.01054 0.01337 0.06264 0.01391 5 2 H 1S 0.11221 0.21106 0.08347 -0.07177 -0.26979 6 3 H 1S 0.10487 0.22354 0.08078 -0.04381 -0.28456 7 4 C 1S 0.25921 0.50016 -0.14666 -0.14403 0.41516 8 1PX 0.04274 -0.05901 -0.03875 0.08337 -0.05440 9 1PY 0.05453 0.12635 0.09007 -0.08303 -0.25796 10 1PZ 0.00946 -0.01068 -0.01248 0.06208 -0.01293 11 5 H 1S 0.11139 0.20900 -0.08902 -0.07389 0.26983 12 6 H 1S 0.10426 0.22128 -0.08670 -0.04593 0.28487 13 7 C 1S 0.33829 -0.02969 0.47121 0.39038 0.05211 14 1PX 0.05122 -0.12472 0.05345 -0.03063 0.17583 15 1PY -0.09153 0.02783 0.02413 0.08542 -0.01287 16 1PZ -0.05041 0.02053 -0.03853 0.10613 -0.02569 17 8 H 1S 0.12139 0.00583 0.23625 0.22365 0.00445 18 9 C 1S 0.44737 -0.30027 0.26732 -0.24152 0.18712 19 1PX -0.07615 -0.03663 -0.07951 -0.16409 0.01034 20 1PY -0.09431 0.09089 0.19816 0.20286 0.13394 21 1PZ 0.04768 0.00193 0.05400 0.15754 0.00963 22 10 H 1S 0.14954 -0.12839 -0.13335 -0.15511 -0.13011 23 11 C 1S 0.44685 -0.30609 -0.26252 -0.23973 -0.18859 24 1PX -0.07981 -0.03074 0.07175 -0.15519 -0.01782 25 1PY 0.09127 -0.08795 0.20311 -0.21144 0.13205 26 1PZ 0.04773 0.00057 -0.05404 0.15753 -0.00705 27 12 C 1S 0.33624 -0.04142 -0.47120 0.39199 -0.04896 28 1PX 0.04763 -0.12317 -0.05183 -0.02636 -0.17383 29 1PY 0.09390 -0.03307 0.02165 -0.08680 -0.02013 30 1PZ -0.05013 0.02198 0.03849 0.10553 0.02822 31 13 H 1S 0.14979 -0.12557 0.13567 -0.15611 0.12851 32 14 H 1S 0.15172 0.00514 0.18873 0.23748 -0.00422 33 15 H 1S 0.12041 0.00032 -0.23633 0.22425 -0.00295 34 16 H 1S 0.15087 0.00074 -0.18931 0.23813 0.00760 6 7 8 9 10 O O O O O Eigenvalues -- -0.65111 -0.61192 -0.58279 -0.51749 -0.50344 1 1 C 1S 0.13761 0.00106 -0.00084 -0.01620 0.04786 2 1PX -0.05294 -0.03462 -0.21309 0.05828 0.16641 3 1PY 0.07721 0.11379 0.02719 0.15493 -0.54012 4 1PZ -0.06088 -0.11155 0.42270 -0.24664 -0.01033 5 2 H 1S 0.12386 0.10492 -0.24850 0.19872 -0.14849 6 3 H 1S 0.07928 0.00223 0.28440 -0.09217 -0.23514 7 4 C 1S -0.13742 0.00309 -0.00161 -0.01596 0.04586 8 1PX 0.04995 -0.03095 -0.21039 0.06454 0.14781 9 1PY 0.07970 -0.11583 -0.03439 -0.15268 0.54604 10 1PZ 0.05702 -0.11201 0.42340 -0.24898 -0.01558 11 5 H 1S -0.12181 0.10644 -0.24921 0.20035 -0.14615 12 6 H 1S -0.08062 0.00308 0.28394 -0.09372 -0.23912 13 7 C 1S -0.23028 0.04722 -0.01204 -0.00426 0.01586 14 1PX 0.13655 -0.00696 -0.07428 -0.18962 0.00412 15 1PY -0.11737 0.33720 0.06655 0.06011 -0.02281 16 1PZ -0.24425 -0.13481 0.19467 0.34372 0.14436 17 8 H 1S -0.17139 0.25821 0.02278 0.01980 -0.03205 18 9 C 1S 0.29178 0.00808 0.01478 -0.03016 -0.02634 19 1PX 0.07946 0.18616 0.21937 0.24104 0.14602 20 1PY 0.19144 0.28680 -0.04259 -0.27743 0.14218 21 1PZ -0.10358 -0.23678 -0.07425 -0.07622 -0.06512 22 10 H 1S -0.27383 0.27151 0.10967 0.01685 0.14148 23 11 C 1S -0.29150 0.00916 0.01334 -0.02864 -0.03053 24 1PX -0.08733 0.19861 0.21606 0.22899 0.15745 25 1PY 0.18682 -0.27866 0.05316 0.28718 -0.13486 26 1PZ 0.10257 -0.23795 -0.07343 -0.07578 -0.07341 27 12 C 1S 0.23049 0.04634 -0.01070 -0.00434 0.01365 28 1PX -0.13240 0.00708 -0.07138 -0.18683 -0.00076 29 1PY -0.12516 -0.33584 -0.07028 -0.06483 -0.00477 30 1PZ 0.24270 -0.13720 0.19473 0.34615 0.13135 31 13 H 1S 0.27496 0.27043 0.11152 0.01552 0.13795 32 14 H 1S -0.24296 -0.12115 0.12753 0.24749 0.11840 33 15 H 1S 0.17248 0.25730 0.02325 0.01626 -0.01164 34 16 H 1S 0.24235 -0.12214 0.12845 0.25000 0.10426 11 12 13 14 15 O O O O O Eigenvalues -- -0.49508 -0.47334 -0.46042 -0.43398 -0.42870 1 1 C 1S -0.03205 -0.01456 -0.00399 -0.00836 -0.00259 2 1PX 0.03164 -0.27815 -0.15717 -0.22905 -0.11887 3 1PY -0.01981 0.05292 -0.00595 -0.22268 -0.00393 4 1PZ -0.08752 -0.16055 0.29333 -0.08532 0.35843 5 2 H 1S 0.04232 0.10362 -0.21461 -0.03582 -0.26750 6 3 H 1S -0.08156 0.05571 0.23003 -0.02317 0.24962 7 4 C 1S 0.03492 -0.01521 0.00445 -0.00745 0.00255 8 1PX -0.02668 -0.26615 0.16214 -0.23499 0.11820 9 1PY 0.01039 -0.06243 0.00734 0.21429 0.00049 10 1PZ 0.08564 -0.17143 -0.28955 -0.07938 -0.35612 11 5 H 1S -0.05028 0.11096 0.20992 -0.03984 0.26560 12 6 H 1S 0.06935 0.04309 -0.23312 -0.02204 -0.24884 13 7 C 1S -0.03214 -0.02438 -0.07333 -0.00887 0.03690 14 1PX -0.08435 0.32484 -0.11310 0.16770 0.09195 15 1PY 0.45255 -0.13001 0.13736 0.32796 -0.01316 16 1PZ -0.22208 0.17871 0.23897 -0.00804 -0.28070 17 8 H 1S 0.35144 -0.16001 0.04255 0.24616 0.03938 18 9 C 1S -0.07887 0.02067 0.03123 0.03553 -0.00879 19 1PX 0.08578 0.16218 0.27345 0.07624 -0.21219 20 1PY -0.00416 0.29982 0.02056 -0.27382 0.00032 21 1PZ -0.12947 0.26271 -0.19319 0.25757 0.13817 22 10 H 1S -0.04173 0.08762 -0.25980 -0.18335 0.18715 23 11 C 1S 0.07770 0.01773 -0.03122 0.03616 0.00915 24 1PX -0.07452 0.16758 -0.28068 0.06963 0.20953 25 1PY -0.02494 -0.29168 0.02282 0.27652 0.00747 26 1PZ 0.13148 0.26520 0.18731 0.25219 -0.13965 27 12 C 1S 0.03254 -0.02171 0.07418 -0.00924 -0.03650 28 1PX 0.07349 0.31854 0.09812 0.17310 -0.09136 29 1PY 0.45958 0.13979 0.13296 -0.31962 -0.01623 30 1PZ 0.23237 0.16461 -0.24544 -0.00630 0.27855 31 13 H 1S 0.05187 0.09523 0.25326 -0.18940 -0.18643 32 14 H 1S -0.23719 0.10990 0.12154 -0.11689 -0.19193 33 15 H 1S -0.35681 -0.15543 -0.03281 0.24432 -0.04052 34 16 H 1S 0.24385 0.09962 -0.12757 -0.11438 0.19076 16 17 18 19 20 O O V V V Eigenvalues -- -0.33701 -0.33118 0.03408 0.03705 0.10237 1 1 C 1S -0.02998 0.07429 0.06934 0.11471 0.09873 2 1PX -0.38957 0.29885 0.26051 0.41349 0.36656 3 1PY -0.03442 0.11509 0.07258 0.11581 0.10891 4 1PZ -0.16617 0.11477 0.10563 0.17206 0.15445 5 2 H 1S 0.09359 0.01543 -0.03715 0.04262 -0.01092 6 3 H 1S 0.09001 0.00196 -0.05175 0.04060 -0.00895 7 4 C 1S 0.00996 0.07903 -0.11404 0.07014 -0.09504 8 1PX 0.30378 0.39706 -0.43185 0.25550 -0.36191 9 1PY 0.00655 -0.10603 0.10297 -0.06072 0.09313 10 1PZ 0.13229 0.15272 -0.17371 0.10536 -0.14911 11 5 H 1S -0.09449 -0.00824 0.01341 0.05467 0.01305 12 6 H 1S -0.08610 -0.02160 0.02621 0.05873 0.00997 13 7 C 1S -0.06703 -0.02403 -0.00790 -0.12973 -0.08795 14 1PX 0.46200 -0.03593 -0.03075 0.46340 0.36077 15 1PY 0.18974 0.01092 0.00342 0.18743 0.13910 16 1PZ 0.20678 -0.09646 -0.01459 0.22359 0.15508 17 8 H 1S 0.05965 0.01347 0.00579 0.00403 -0.02739 18 9 C 1S -0.00880 -0.00013 0.00807 0.00490 -0.04240 19 1PX -0.00486 0.37210 0.38146 0.00295 -0.22987 20 1PY 0.02116 0.03680 0.02817 -0.02701 0.00045 21 1PZ 0.13471 0.42613 0.43578 -0.01364 -0.30487 22 10 H 1S 0.08182 0.01967 0.02773 -0.04503 0.01727 23 11 C 1S 0.00794 0.00185 -0.00900 -0.00051 0.04200 24 1PX -0.09620 0.36015 -0.33709 -0.18318 0.22943 25 1PY 0.02434 -0.01491 -0.00210 0.02905 0.01065 26 1PZ -0.24547 0.37505 -0.37626 -0.22272 0.30225 27 12 C 1S 0.07034 -0.00555 0.06701 -0.11113 0.08381 28 1PX -0.44995 -0.15619 -0.19474 0.43879 -0.35490 29 1PY 0.17221 0.03265 0.08380 -0.15058 0.12157 30 1PZ -0.17588 -0.14684 -0.09186 0.20751 -0.14995 31 13 H 1S -0.08240 -0.00154 -0.00358 -0.05220 -0.01874 32 14 H 1S 0.03065 -0.11793 -0.08514 -0.01755 0.02862 33 15 H 1S -0.06231 -0.00127 -0.00778 -0.00012 0.02745 34 16 H 1S 0.00240 -0.12117 0.08304 0.02490 -0.02877 21 22 23 24 25 V V V V V Eigenvalues -- 0.18149 0.18819 0.19333 0.21142 0.21602 1 1 C 1S -0.00344 -0.13860 -0.26145 -0.01970 0.01263 2 1PX -0.02129 -0.03219 -0.07381 0.17978 -0.02011 3 1PY -0.00474 0.30106 0.54717 -0.01398 -0.02321 4 1PZ -0.01478 -0.00940 -0.03526 -0.40535 -0.02040 5 2 H 1S -0.01244 -0.03597 -0.07739 -0.37002 -0.01757 6 3 H 1S 0.01183 -0.04916 -0.05683 0.40799 0.00809 7 4 C 1S -0.00545 0.13957 0.26245 -0.02050 -0.01159 8 1PX -0.02115 0.02019 0.05418 0.17477 0.01786 9 1PY -0.00171 0.30149 0.54880 0.01929 -0.02284 10 1PZ -0.01402 0.00953 0.03404 -0.40158 0.02785 11 5 H 1S -0.01253 0.03533 0.07536 -0.36593 0.02352 12 6 H 1S 0.00987 0.04757 0.05677 0.40393 -0.01612 13 7 C 1S 0.21713 -0.11172 0.07991 -0.01430 0.18713 14 1PX 0.25878 -0.21665 0.10494 -0.01169 0.12433 15 1PY -0.19222 0.22424 -0.11731 0.03788 0.10928 16 1PZ -0.28151 0.11973 -0.08719 -0.02190 -0.29551 17 8 H 1S -0.00813 -0.16126 0.04339 -0.03082 -0.29880 18 9 C 1S -0.15305 0.06965 -0.03212 0.00670 -0.35352 19 1PX 0.34061 -0.15868 0.08518 -0.00510 0.20369 20 1PY -0.12201 0.40964 -0.23827 0.00879 0.22315 21 1PZ -0.26312 0.09692 -0.05577 0.01134 -0.10402 22 10 H 1S -0.22201 0.13498 -0.07833 0.00168 0.00405 23 11 C 1S -0.14911 -0.07366 0.03348 0.01086 0.36242 24 1PX 0.32768 0.15123 -0.07742 -0.00742 -0.21390 25 1PY 0.12281 0.42000 -0.24291 -0.00502 0.20799 26 1PZ -0.25962 -0.10522 0.05780 0.01250 0.10563 27 12 C 1S 0.21222 0.11928 -0.08155 -0.01602 -0.19131 28 1PX 0.24216 0.21481 -0.10216 -0.01136 -0.13170 29 1PY 0.19551 0.23826 -0.12432 -0.03570 0.08610 30 1PZ -0.27449 -0.12827 0.08833 -0.01835 0.28831 31 13 H 1S -0.21694 -0.14344 0.08028 0.00068 -0.01245 32 14 H 1S 0.09615 0.01363 0.00624 0.04200 0.19708 33 15 H 1S -0.01262 0.15878 -0.04476 -0.02621 0.28458 34 16 H 1S 0.09509 -0.00984 -0.00608 0.03845 -0.18286 26 27 28 29 30 V V V V V Eigenvalues -- 0.21804 0.22923 0.23304 0.23543 0.23881 1 1 C 1S -0.01756 -0.06509 0.13768 -0.39583 -0.01751 2 1PX 0.00858 0.05968 -0.05346 0.21486 -0.00054 3 1PY -0.00337 -0.01765 0.08655 -0.08031 -0.01405 4 1PZ -0.03444 -0.02911 -0.04047 -0.07119 0.02383 5 2 H 1S -0.01765 0.02263 -0.14629 0.24192 0.03365 6 3 H 1S 0.04787 0.09713 -0.11559 0.45617 0.00433 7 4 C 1S -0.01608 0.06452 0.13968 0.39220 -0.01974 8 1PX 0.00868 -0.05880 -0.04990 -0.20962 -0.00185 9 1PY 0.00535 -0.01954 -0.09106 -0.08581 0.01315 10 1PZ -0.03270 0.03126 -0.04123 0.07448 0.02673 11 5 H 1S -0.01658 -0.02068 -0.14984 -0.23672 0.03724 12 6 H 1S 0.04646 -0.09791 -0.11717 -0.45392 0.00319 13 7 C 1S 0.06750 -0.16846 0.36933 0.00745 0.07791 14 1PX 0.09688 0.00678 -0.01768 -0.02259 0.09116 15 1PY -0.33973 0.05270 0.13518 0.00002 0.18246 16 1PZ 0.16527 -0.19667 0.19148 0.00978 -0.22101 17 8 H 1S 0.30958 0.04085 -0.33283 -0.01871 -0.23867 18 9 C 1S -0.23489 0.32646 -0.00082 -0.06772 -0.26860 19 1PX -0.02700 0.18441 0.03526 -0.05128 -0.10635 20 1PY -0.14873 -0.07976 -0.02772 0.00667 -0.23886 21 1PZ 0.01635 -0.12988 -0.05315 0.05989 0.12770 22 10 H 1S 0.27689 0.38222 -0.02048 -0.10357 0.39438 23 11 C 1S -0.21745 -0.33066 -0.00542 0.06903 -0.26908 24 1PX -0.04392 -0.18313 0.03101 0.05145 -0.10868 25 1PY 0.16089 -0.08475 0.02611 0.00793 0.22761 26 1PZ 0.02184 0.13258 -0.05034 -0.06017 0.12197 27 12 C 1S 0.05916 0.16517 0.36808 -0.00716 0.07649 28 1PX 0.07761 -0.00804 -0.01432 0.02116 0.10021 29 1PY 0.34511 0.05152 -0.13366 0.00068 -0.17221 30 1PZ 0.17777 0.19159 0.19219 -0.00920 -0.22510 31 13 H 1S 0.27507 -0.37529 -0.02537 0.10179 0.40441 32 14 H 1S -0.28836 0.32239 -0.35578 -0.02598 0.17703 33 15 H 1S 0.32101 -0.03953 -0.32964 0.01817 -0.23394 34 16 H 1S -0.29465 -0.31618 -0.35757 0.02533 0.18041 31 32 33 34 V V V V Eigenvalues -- 0.24073 0.24225 0.24257 0.24853 1 1 C 1S 0.14303 -0.34763 -0.02527 -0.03167 2 1PX 0.11491 0.09919 -0.05507 -0.00794 3 1PY 0.01159 -0.24292 -0.03708 -0.01794 4 1PZ -0.40853 0.05661 0.18002 -0.03178 5 2 H 1S -0.42553 0.35480 0.17584 0.01275 6 3 H 1S 0.19421 0.32427 -0.09955 0.04830 7 4 C 1S -0.14044 -0.35158 0.01742 0.03507 8 1PX -0.11662 0.08988 0.05885 0.00767 9 1PY 0.00573 0.24969 -0.02938 -0.02007 10 1PZ 0.41161 0.06154 -0.18060 0.03131 11 5 H 1S 0.42604 0.36328 -0.16944 -0.01610 12 6 H 1S -0.19995 0.32527 0.10854 -0.05177 13 7 C 1S 0.02476 0.14593 0.08819 0.32762 14 1PX -0.02466 -0.05137 -0.04423 -0.00826 15 1PY 0.13623 0.03753 0.32133 0.02243 16 1PZ -0.00089 0.06321 -0.07018 0.18938 17 8 H 1S -0.12521 -0.12634 -0.33489 -0.19032 18 9 C 1S 0.06987 0.01709 0.17107 0.14032 19 1PX -0.07347 0.03573 -0.11216 0.18903 20 1PY -0.13289 0.01349 -0.32214 -0.02520 21 1PZ 0.07134 -0.02275 0.12276 -0.20743 22 10 H 1S -0.09118 -0.03665 -0.14945 0.26558 23 11 C 1S -0.06643 0.01709 -0.16866 -0.14089 24 1PX 0.08052 0.03017 0.12788 -0.18846 25 1PY -0.13249 -0.00656 -0.31918 -0.03346 26 1PZ -0.07346 -0.01696 -0.12530 0.20837 27 12 C 1S -0.02570 0.14346 -0.08837 -0.33207 28 1PX 0.01796 -0.05044 0.02974 0.00949 29 1PY 0.14049 -0.04496 0.32756 0.02335 30 1PZ 0.00592 0.06037 0.07568 -0.19226 31 13 H 1S 0.08609 -0.04492 0.14504 -0.26439 32 14 H 1S 0.01586 -0.14785 0.06846 -0.37457 33 15 H 1S 0.12958 -0.12985 0.34012 0.19280 34 16 H 1S -0.01960 -0.14320 -0.07346 0.38044 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12146 2 1PX -0.01777 1.01668 3 1PY 0.04589 -0.02231 1.00674 4 1PZ -0.00729 -0.03974 -0.01284 1.11257 5 2 H 1S 0.54628 0.03520 0.35451 -0.73988 0.86421 6 3 H 1S 0.54759 -0.49742 0.34829 0.55145 -0.00590 7 4 C 1S 0.27187 0.06893 -0.47597 0.02495 -0.00970 8 1PX 0.05265 0.33250 0.04031 0.09831 -0.01650 9 1PY 0.47758 -0.00422 -0.68385 -0.00588 -0.01147 10 1PZ 0.02525 0.09748 0.00906 0.12616 0.00115 11 5 H 1S -0.00987 -0.01679 0.01114 0.00122 -0.02612 12 6 H 1S -0.01235 -0.01757 0.01347 -0.01618 0.06133 13 7 C 1S 0.06220 0.23798 0.06310 0.09434 0.00165 14 1PX -0.21724 -0.59362 -0.18302 -0.25870 0.00287 15 1PY -0.10381 -0.26787 -0.05554 -0.10806 0.00099 16 1PZ -0.10750 -0.29254 -0.08842 -0.10702 -0.00010 17 8 H 1S -0.00839 -0.01558 0.00029 -0.00558 0.00363 18 9 C 1S -0.00233 -0.00517 -0.00147 0.00364 -0.00084 19 1PX 0.01055 -0.00119 0.01540 0.00450 0.01643 20 1PY 0.00349 -0.00289 0.00578 0.00621 0.00267 21 1PZ 0.00889 -0.03143 0.00888 -0.00295 0.01571 22 10 H 1S 0.00479 0.00571 0.00133 0.00274 0.00396 23 11 C 1S -0.01012 -0.01743 -0.00070 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0.01756 -0.00040 16 1PZ 0.00101 -0.00952 -0.01351 0.01599 -0.00631 17 8 H 1S 0.00593 0.01344 -0.00065 0.01946 0.00015 18 9 C 1S 0.01202 -0.01018 -0.01781 0.00007 -0.00724 19 1PX 0.00941 0.04735 0.15819 -0.03062 0.06136 20 1PY 0.01089 0.00896 0.02876 -0.00952 0.01295 21 1PZ 0.02974 0.04528 0.16762 -0.03651 0.06329 22 10 H 1S 0.00437 0.01442 0.04733 -0.00912 0.01776 23 11 C 1S 0.00313 -0.00226 -0.00507 0.00126 0.00358 24 1PX -0.01430 0.01066 -0.00041 -0.01553 0.00471 25 1PY 0.00242 -0.00308 0.00231 0.00525 -0.00601 26 1PZ -0.01617 0.00890 -0.03066 -0.00984 -0.00302 27 12 C 1S 0.01569 0.05995 0.23689 -0.05296 0.09195 28 1PX -0.04558 -0.21787 -0.61285 0.16170 -0.26063 29 1PY 0.01995 0.09402 0.24717 -0.03977 0.09720 30 1PZ -0.02209 -0.10560 -0.29530 0.07683 -0.10644 31 13 H 1S -0.00223 0.00479 0.00602 -0.00111 0.00276 32 14 H 1S -0.00012 -0.01100 -0.03760 0.00713 -0.01320 33 15 H 1S -0.00353 -0.00823 -0.01568 -0.00083 -0.00555 34 16 H 1S 0.00515 0.00244 0.00386 0.00233 0.00036 11 12 13 14 15 11 5 H 1S 0.86418 12 6 H 1S -0.00628 0.87000 13 7 C 1S 0.01571 0.01556 1.12331 14 1PX -0.04389 -0.04358 -0.02339 0.97964 15 1PY -0.02051 -0.02123 0.03192 -0.00288 1.07531 16 1PZ -0.01965 -0.02171 0.03213 -0.00966 -0.04898 17 8 H 1S -0.00374 -0.00349 0.54996 -0.06638 0.80356 18 9 C 1S 0.00192 0.00310 0.26821 0.34036 -0.24327 19 1PX -0.00529 -0.01406 -0.36080 -0.11280 0.31064 20 1PY -0.00011 -0.00304 0.21962 0.30049 -0.08079 21 1PZ -0.00534 -0.01602 0.22368 0.46019 -0.14363 22 10 H 1S 0.00414 -0.00221 0.04358 0.06661 -0.03219 23 11 C 1S -0.00077 0.01167 -0.00205 -0.00219 0.01039 24 1PX 0.01636 0.00983 -0.00316 -0.00180 0.01724 25 1PY -0.00198 -0.01014 -0.00772 -0.02340 0.01429 26 1PZ 0.01566 0.02890 -0.01479 -0.02991 0.00132 27 12 C 1S 0.00166 -0.00433 -0.03783 0.03802 0.03315 28 1PX 0.00291 -0.00200 0.04030 -0.17516 -0.06175 29 1PY -0.00095 -0.00477 -0.03199 0.05371 0.02665 30 1PZ -0.00004 0.00102 0.02252 -0.07356 -0.03971 31 13 H 1S 0.00395 0.00418 -0.01576 -0.01207 0.01154 32 14 H 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0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.04144 22 10 H 1S 0.00000 0.86256 23 11 C 1S 0.00000 0.00000 1.10217 24 1PX 0.00000 0.00000 0.00000 1.01596 25 1PY 0.00000 0.00000 0.00000 0.00000 0.99811 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.04089 27 12 C 1S 0.00000 1.12375 28 1PX 0.00000 0.00000 0.98054 29 1PY 0.00000 0.00000 0.00000 1.07502 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.08117 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86250 32 14 H 1S 0.00000 0.85755 33 15 H 1S 0.00000 0.00000 0.87061 34 16 H 1S 0.00000 0.00000 0.00000 0.85742 Gross orbital populations: 1 1 1 C 1S 1.12146 2 1PX 1.01668 3 1PY 1.00674 4 1PZ 1.11257 5 2 H 1S 0.86421 6 3 H 1S 0.86996 7 4 C 1S 1.12219 8 1PX 1.01485 9 1PY 1.00835 10 1PZ 1.11238 11 5 H 1S 0.86418 12 6 H 1S 0.87000 13 7 C 1S 1.12331 14 1PX 0.97964 15 1PY 1.07531 16 1PZ 1.08073 17 8 H 1S 0.87082 18 9 C 1S 1.10235 19 1PX 1.01353 20 1PY 1.00106 21 1PZ 1.04144 22 10 H 1S 0.86256 23 11 C 1S 1.10217 24 1PX 1.01596 25 1PY 0.99811 26 1PZ 1.04089 27 12 C 1S 1.12375 28 1PX 0.98054 29 1PY 1.07502 30 1PZ 1.08117 31 13 H 1S 0.86250 32 14 H 1S 0.85755 33 15 H 1S 0.87061 34 16 H 1S 0.85742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.257456 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.864209 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.869957 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.257761 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.864176 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869996 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.258994 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870819 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.158379 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862562 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.157133 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.260486 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862502 0.000000 0.000000 0.000000 14 H 0.000000 0.857547 0.000000 0.000000 15 H 0.000000 0.000000 0.870607 0.000000 16 H 0.000000 0.000000 0.000000 0.857418 Mulliken charges: 1 1 C -0.257456 2 H 0.135791 3 H 0.130043 4 C -0.257761 5 H 0.135824 6 H 0.130004 7 C -0.258994 8 H 0.129181 9 C -0.158379 10 H 0.137438 11 C -0.157133 12 C -0.260486 13 H 0.137498 14 H 0.142453 15 H 0.129393 16 H 0.142582 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008379 4 C 0.008067 7 C 0.012641 9 C -0.020881 11 C -0.019694 12 C 0.011489 APT charges: 1 1 C -0.257456 2 H 0.135791 3 H 0.130043 4 C -0.257761 5 H 0.135824 6 H 0.130004 7 C -0.258994 8 H 0.129181 9 C -0.158379 10 H 0.137438 11 C -0.157133 12 C -0.260486 13 H 0.137498 14 H 0.142453 15 H 0.129393 16 H 0.142582 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008379 4 C 0.008067 7 C 0.012641 9 C -0.020881 11 C -0.019694 12 C 0.011489 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5786 Y= -0.0064 Z= 0.1019 Tot= 0.5876 N-N= 1.434729283908D+02 E-N=-2.452111215361D+02 KE=-2.097636149880D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.043121 -1.062969 2 O -0.944011 -0.966106 3 O -0.911408 -0.934475 4 O -0.806579 -0.819757 5 O -0.749410 -0.776246 6 O -0.651109 -0.678379 7 O -0.611925 -0.607703 8 O -0.582792 -0.584514 9 O -0.517489 -0.496811 10 O -0.503436 -0.487161 11 O -0.495079 -0.511909 12 O -0.473345 -0.462194 13 O -0.460425 -0.476748 14 O -0.433982 -0.440594 15 O -0.428695 -0.454236 16 O -0.337006 -0.368954 17 O -0.331184 -0.359426 18 V 0.034077 -0.257097 19 V 0.037047 -0.255618 20 V 0.102373 -0.218218 21 V 0.181488 -0.178765 22 V 0.188189 -0.161003 23 V 0.193327 -0.158973 24 V 0.211419 -0.234799 25 V 0.216015 -0.203354 26 V 0.218038 -0.227839 27 V 0.229225 -0.235600 28 V 0.233045 -0.241639 29 V 0.235430 -0.241113 30 V 0.238807 -0.211045 31 V 0.240734 -0.202281 32 V 0.242251 -0.231741 33 V 0.242565 -0.177944 34 V 0.248533 -0.217225 Total kinetic energy from orbitals=-2.097636149880D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 53.522 -0.106 51.558 2.207 -0.022 23.440 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 -0.052492632 -0.022145257 0.021883078 2 1 0.000024938 0.000056272 -0.000066165 3 1 -0.000011056 0.000017038 0.000064420 4 6 -0.053299174 0.020152573 0.021767503 5 1 -0.000048075 -0.000014735 0.000019932 6 1 -0.000003139 -0.000019025 -0.000006829 7 6 0.052402458 0.022068145 -0.021750592 8 1 -0.000022708 -0.000005964 -0.000031616 9 6 0.000050489 -0.000021059 0.000039075 10 1 0.000030727 -0.000013327 0.000002664 11 6 -0.000061819 -0.000006223 -0.000026374 12 6 0.053364161 -0.020010879 -0.021762728 13 1 0.000004462 0.000012280 -0.000013545 14 1 0.000058015 0.000006024 -0.000099412 15 1 -0.000015987 -0.000034727 -0.000001965 16 1 0.000019339 -0.000041137 -0.000017445 ------------------------------------------------------------------- Cartesian Forces: Max 0.053364161 RMS 0.017602941 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060143746 RMS 0.009078270 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 --- -0.05179 0.00042 0.00165 0.00725 0.00971 Eigenvalues --- 0.01587 0.01757 0.02260 0.02938 0.03096 Eigenvalues --- 0.03192 0.03381 0.03662 0.04138 0.04577 Eigenvalues --- 0.04706 0.05083 0.05217 0.05507 0.06722 Eigenvalues --- 0.06980 0.07619 0.08049 0.10738 0.10756 Eigenvalues --- 0.11280 0.13357 0.14023 0.25719 0.25811 Eigenvalues --- 0.25857 0.25897 0.26398 0.26918 0.26982 Eigenvalues --- 0.27570 0.27893 0.28101 0.42129 0.44097 Eigenvalues --- 0.44377 0.67114 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D43 1 0.58225 0.57029 0.17599 -0.17530 0.15684 D33 D40 D32 R3 R14 1 -0.15527 0.15393 -0.15222 -0.14004 -0.10615 RFO step: Lambda0=4.901590264D-02 Lambda=-2.31942327D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.564 Iteration 1 RMS(Cart)= 0.03789043 RMS(Int)= 0.00256128 Iteration 2 RMS(Cart)= 0.00196031 RMS(Int)= 0.00160715 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00160715 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00160715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04932 0.00003 0.00000 -0.00367 -0.00367 2.04565 R2 2.04790 0.00003 0.00000 -0.00248 -0.00248 2.04542 R3 2.73713 0.00260 0.00000 -0.05731 -0.05782 2.67930 R4 3.77945 -0.06009 0.00000 0.11307 0.11291 3.89236 R5 2.04853 -0.00002 0.00000 -0.00410 -0.00410 2.04443 R6 2.04714 -0.00002 0.00000 -0.00293 -0.00293 2.04421 R7 3.80220 -0.06014 0.00000 0.12586 0.12567 3.92787 R8 2.04426 0.00001 0.00000 -0.00182 -0.00182 2.04244 R9 2.72487 -0.00136 0.00000 -0.04802 -0.04774 2.67712 R10 2.05115 -0.00009 0.00000 -0.00466 -0.00466 2.04649 R11 2.56609 -0.00259 0.00000 0.02526 0.02577 2.59186 R12 2.05736 0.00000 0.00000 0.00285 0.00285 2.06021 R13 2.05773 -0.00003 0.00000 0.00289 0.00289 2.06062 R14 2.72320 -0.00131 0.00000 -0.04869 -0.04843 2.67477 R15 2.04372 -0.00003 0.00000 -0.00221 -0.00221 2.04151 R16 2.04995 0.00000 0.00000 -0.00476 -0.00476 2.04519 A1 1.97366 0.00040 0.00000 0.01764 0.01160 1.98526 A2 2.04322 0.00020 0.00000 0.04297 0.04041 2.08363 A3 1.70157 -0.00127 0.00000 -0.06773 -0.06654 1.63503 A4 2.04871 -0.00127 0.00000 0.03321 0.03109 2.07981 A5 1.70094 -0.00128 0.00000 -0.07296 -0.07195 1.62899 A6 1.92468 0.00336 0.00000 -0.00297 -0.00320 1.92148 A7 2.04487 0.00027 0.00000 0.04415 0.04137 2.08624 A8 2.05068 -0.00127 0.00000 0.03408 0.03178 2.08246 A9 1.92259 0.00341 0.00000 -0.00361 -0.00381 1.91877 A10 1.97640 0.00038 0.00000 0.01753 0.01110 1.98750 A11 1.69862 -0.00137 0.00000 -0.07074 -0.06944 1.62918 A12 1.69655 -0.00126 0.00000 -0.07423 -0.07315 1.62340 A13 1.78796 0.00141 0.00000 -0.02584 -0.02551 1.76245 A14 1.80134 -0.00101 0.00000 -0.03196 -0.03139 1.76995 A15 1.70305 -0.00074 0.00000 -0.07926 -0.07792 1.62513 A16 2.06246 -0.00064 0.00000 0.02242 0.02039 2.08285 A17 1.97254 -0.00007 0.00000 0.01611 0.01208 1.98461 A18 2.05767 0.00097 0.00000 0.04777 0.04363 2.10130 A19 2.10834 -0.00231 0.00000 0.00560 0.00490 2.11323 A20 2.05741 0.00118 0.00000 0.01261 0.01276 2.07017 A21 2.11321 0.00103 0.00000 -0.02063 -0.02040 2.09280 A22 2.11256 0.00106 0.00000 -0.02069 -0.02045 2.09211 A23 2.10896 -0.00235 0.00000 0.00560 0.00488 2.11384 A24 2.05747 0.00118 0.00000 0.01270 0.01286 2.07034 A25 1.79779 -0.00099 0.00000 -0.03473 -0.03413 1.76365 A26 1.78631 0.00141 0.00000 -0.02492 -0.02450 1.76181 A27 1.69736 -0.00073 0.00000 -0.08218 -0.08075 1.61661 A28 2.06414 -0.00063 0.00000 0.02336 0.02117 2.08531 A29 2.06073 0.00093 0.00000 0.04842 0.04386 2.10459 A30 1.97466 -0.00007 0.00000 0.01609 0.01186 1.98652 D1 0.00087 0.00003 0.00000 0.00344 0.00348 0.00435 D2 -2.44409 0.00078 0.00000 -0.13973 -0.14148 -2.58557 D3 1.91962 0.00076 0.00000 -0.06291 -0.06396 1.85566 D4 2.43579 -0.00073 0.00000 0.14133 0.14310 2.57888 D5 -0.00918 0.00002 0.00000 -0.00183 -0.00187 -0.01105 D6 -1.92866 0.00000 0.00000 0.07498 0.07566 -1.85300 D7 -1.92206 -0.00078 0.00000 0.06612 0.06721 -1.85485 D8 1.91617 -0.00003 0.00000 -0.07704 -0.07776 1.83841 D9 -0.00331 -0.00004 0.00000 -0.00022 -0.00023 -0.00354 D10 0.88374 0.00004 0.00000 0.00636 0.00690 0.89064 D11 -1.26747 0.00057 0.00000 0.00585 0.00695 -1.26053 D12 2.90270 0.00010 0.00000 -0.00768 -0.00697 2.89573 D13 -1.11612 0.00015 0.00000 0.01695 0.01573 -1.10038 D14 3.01586 0.00068 0.00000 0.01644 0.01578 3.03164 D15 0.90284 0.00020 0.00000 0.00291 0.00186 0.90470 D16 3.02245 0.00093 0.00000 0.01863 0.01783 3.04028 D17 0.87123 0.00146 0.00000 0.01812 0.01788 0.88911 D18 -1.24178 0.00098 0.00000 0.00460 0.00396 -1.23782 D19 -0.86500 -0.00146 0.00000 -0.01749 -0.01733 -0.88232 D20 -3.01590 -0.00094 0.00000 -0.01853 -0.01774 -3.03364 D21 1.24825 -0.00100 0.00000 -0.00434 -0.00364 1.24461 D22 1.27324 -0.00055 0.00000 -0.00544 -0.00665 1.26659 D23 -0.87766 -0.00003 0.00000 -0.00648 -0.00706 -0.88472 D24 -2.89669 -0.00009 0.00000 0.00771 0.00704 -2.88965 D25 -3.00874 -0.00068 0.00000 -0.01625 -0.01561 -3.02435 D26 1.12354 -0.00017 0.00000 -0.01729 -0.01602 1.10752 D27 -0.89550 -0.00023 0.00000 -0.00310 -0.00192 -0.89741 D28 -0.98836 0.00211 0.00000 -0.03066 -0.03045 -1.01881 D29 2.05551 0.00098 0.00000 -0.05975 -0.05955 1.99596 D30 -2.94544 0.00136 0.00000 0.01205 0.01280 -2.93264 D31 0.09843 0.00023 0.00000 -0.01704 -0.01630 0.08213 D32 0.86364 0.00098 0.00000 -0.12651 -0.12800 0.73564 D33 -2.37567 -0.00015 0.00000 -0.15560 -0.15711 -2.53278 D34 3.03994 -0.00118 0.00000 -0.02883 -0.02832 3.01162 D35 -0.00128 -0.00001 0.00000 -0.00099 -0.00100 -0.00228 D36 -0.00079 -0.00001 0.00000 -0.00072 -0.00073 -0.00153 D37 -3.04201 0.00115 0.00000 0.02711 0.02659 -3.01542 D38 0.98363 -0.00212 0.00000 0.02863 0.02837 1.01200 D39 2.93709 -0.00135 0.00000 -0.01443 -0.01523 2.92186 D40 -0.86055 -0.00100 0.00000 0.12974 0.13131 -0.72924 D41 -2.06067 -0.00100 0.00000 0.05748 0.05722 -2.00345 D42 -0.10722 -0.00022 0.00000 0.01441 0.01362 -0.09359 D43 2.37833 0.00013 0.00000 0.15859 0.16016 2.53849 Item Value Threshold Converged? Maximum Force 0.060144 0.000450 NO RMS Force 0.009078 0.000300 NO Maximum Displacement 0.103323 0.001800 NO RMS Displacement 0.037523 0.001200 NO Predicted change in Energy= 1.319779D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602955 -0.094176 -0.020577 2 1 0 -0.702804 -0.627560 -0.957253 3 1 0 0.001826 -0.611298 0.713171 4 6 0 -0.626380 1.323458 -0.021385 5 1 0 -0.747659 1.854273 -0.956243 6 1 0 -0.048421 1.863155 0.716766 7 6 0 -2.369807 -0.830650 0.739956 8 1 0 -2.238765 -1.890785 0.575351 9 6 0 -3.323850 -0.121289 -0.030479 10 1 0 -4.014101 1.777723 -0.721254 11 6 0 -3.355115 1.249906 -0.031189 12 6 0 -2.437337 2.002834 0.739666 13 1 0 -3.958729 -0.679868 -0.718584 14 1 0 -2.135863 -0.514439 1.748950 15 1 0 -2.345836 3.065628 0.568826 16 1 0 -2.184879 1.698776 1.747196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082511 0.000000 3 H 1.082387 1.813032 0.000000 4 C 1.417827 2.165216 2.162751 0.000000 5 H 2.166301 2.482238 3.070458 1.081866 0.000000 6 H 2.163869 3.071518 2.474966 1.081747 1.813277 7 C 2.059750 2.387606 2.381906 2.873910 3.566128 8 H 2.501761 2.510734 2.583859 3.645166 4.312150 9 C 2.721048 2.825792 3.442854 3.060020 3.375892 10 H 3.953589 4.099484 4.888013 3.488958 3.275778 11 C 3.062850 3.378939 3.909885 2.729743 2.831927 12 C 2.887971 3.578703 3.575459 2.078537 2.398581 13 H 3.477279 3.265080 4.211962 3.950184 4.097478 14 H 2.378583 3.064309 2.377379 2.964876 3.854346 15 H 3.656417 4.320661 4.364875 2.517942 2.519402 16 H 2.973580 3.862956 3.344746 2.386977 3.065675 6 7 8 9 10 6 H 0.000000 7 C 3.556116 0.000000 8 H 4.348525 1.080811 0.000000 9 C 3.901901 1.416672 2.162303 0.000000 10 H 4.219220 3.412103 4.276792 2.135384 0.000000 11 C 3.445248 2.427799 3.387929 1.371552 1.090433 12 C 2.393106 2.834289 3.902140 2.427124 2.161284 13 H 4.880339 2.162116 2.469588 1.090215 2.458216 14 H 3.328029 1.082954 1.811699 2.175374 3.857940 15 H 2.597295 3.900108 4.957573 3.387052 2.471056 16 H 2.377658 2.728869 3.776383 2.787476 3.073358 11 12 13 14 15 11 C 0.000000 12 C 1.415427 0.000000 13 H 2.135624 3.411454 0.000000 14 H 2.787182 2.728774 3.072285 0.000000 15 H 2.162292 1.080319 4.276399 3.775402 0.000000 16 H 2.175681 1.082267 3.858051 2.213759 1.811835 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 -1.468876 0.658434 -0.246057 2 1 0 -1.386497 1.193727 -1.183343 3 1 0 -2.076057 1.164804 0.493187 4 6 0 -1.420923 -0.758581 -0.247679 5 1 0 -1.298680 -1.286957 -1.183794 6 1 0 -1.982955 -1.308410 0.495278 7 6 0 0.291567 1.425177 0.499272 8 1 0 0.140754 2.482930 0.336278 9 6 0 1.250950 0.732654 -0.279802 10 1 0 1.967883 -1.153931 -0.977418 11 6 0 1.305938 -0.637794 -0.281375 12 6 0 0.408130 -1.406713 0.497173 13 1 0 1.870003 1.302332 -0.973207 14 1 0 0.071993 1.104683 1.510143 15 1 0 0.333545 -2.470884 0.326685 16 1 0 0.159296 -1.107352 1.507008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3971595 3.8516420 2.4351428 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6393606753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise 1\MOsTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.000201 -0.003070 -0.008631 Ang= -1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.110335242599 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0053 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 -0.031302264 -0.011685297 0.013650103 2 1 0.000514579 0.000682636 -0.000795001 3 1 0.000814570 0.000228003 -0.000004229 4 6 -0.031669735 0.010549618 0.013598086 5 1 0.000394591 -0.000628116 -0.000740936 6 1 0.000794929 -0.000184027 0.000002774 7 6 0.030766189 0.014167319 -0.015763032 8 1 -0.000906548 -0.000616604 0.000802731 9 6 -0.000004329 -0.006610566 0.002214076 10 1 0.000716117 0.000120081 -0.000402246 11 6 -0.000320608 0.006547755 0.002103999 12 6 0.031443034 -0.013000037 -0.015764368 13 1 0.000709873 -0.000087598 -0.000411112 14 1 -0.000548024 0.000425025 0.000333091 15 1 -0.000917228 0.000581798 0.000804010 16 1 -0.000485145 -0.000489990 0.000372055 ------------------------------------------------------------------- Cartesian Forces: Max 0.031669735 RMS 0.010713989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034498057 RMS 0.005249312 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 --- -0.07595 0.00042 0.00165 0.00813 0.00971 Eigenvalues --- 0.01648 0.01756 0.02259 0.02934 0.03103 Eigenvalues --- 0.03200 0.03379 0.03728 0.04135 0.04573 Eigenvalues --- 0.04699 0.05066 0.05193 0.05491 0.06716 Eigenvalues --- 0.06973 0.07596 0.08430 0.10725 0.10743 Eigenvalues --- 0.11227 0.13349 0.13982 0.25719 0.25811 Eigenvalues --- 0.25856 0.25897 0.26395 0.26895 0.26981 Eigenvalues --- 0.27553 0.27892 0.28100 0.41731 0.44085 Eigenvalues --- 0.44363 0.67024 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D43 1 -0.57705 -0.56857 -0.17896 0.17808 -0.16069 D33 D40 D32 R3 R14 1 0.15912 -0.15684 0.15497 0.15403 0.12060 RFO step: Lambda0=1.723608080D-02 Lambda=-8.74526243D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.04598433 RMS(Int)= 0.00265240 Iteration 2 RMS(Cart)= 0.00224676 RMS(Int)= 0.00137310 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00137310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00137310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04565 0.00030 0.00000 -0.00092 -0.00092 2.04473 R2 2.04542 0.00034 0.00000 -0.00008 -0.00008 2.04533 R3 2.67930 -0.00010 0.00000 -0.07078 -0.07121 2.60809 R4 3.89236 -0.03432 0.00000 0.11818 0.11805 4.01041 R5 2.04443 0.00029 0.00000 -0.00073 -0.00073 2.04370 R6 2.04421 0.00033 0.00000 0.00003 0.00003 2.04424 R7 3.92787 -0.03450 0.00000 0.11799 0.11784 4.04570 R8 2.04244 0.00037 0.00000 0.00094 0.00094 2.04338 R9 2.67712 -0.00295 0.00000 -0.06540 -0.06516 2.61196 R10 2.04649 0.00032 0.00000 0.00072 0.00072 2.04720 R11 2.59186 0.00359 0.00000 0.04942 0.04985 2.64171 R12 2.06021 -0.00011 0.00000 0.00089 0.00089 2.06110 R13 2.06062 -0.00012 0.00000 0.00088 0.00088 2.06150 R14 2.67477 -0.00288 0.00000 -0.06513 -0.06493 2.60984 R15 2.04151 0.00037 0.00000 0.00110 0.00110 2.04261 R16 2.04519 0.00037 0.00000 0.00112 0.00112 2.04631 A1 1.98526 0.00049 0.00000 0.00796 0.00290 1.98817 A2 2.08363 -0.00014 0.00000 0.03300 0.03044 2.11406 A3 1.63503 -0.00037 0.00000 -0.06110 -0.05992 1.57511 A4 2.07981 -0.00109 0.00000 0.02943 0.02731 2.10712 A5 1.62899 -0.00047 0.00000 -0.06839 -0.06730 1.56169 A6 1.92148 0.00217 0.00000 -0.00551 -0.00580 1.91568 A7 2.08624 -0.00009 0.00000 0.03300 0.03033 2.11658 A8 2.08246 -0.00107 0.00000 0.02922 0.02709 2.10955 A9 1.91877 0.00225 0.00000 -0.00466 -0.00497 1.91380 A10 1.98750 0.00049 0.00000 0.00730 0.00205 1.98955 A11 1.62918 -0.00050 0.00000 -0.06378 -0.06254 1.56665 A12 1.62340 -0.00051 0.00000 -0.06859 -0.06749 1.55591 A13 1.76245 0.00156 0.00000 -0.00373 -0.00332 1.75912 A14 1.76995 -0.00028 0.00000 -0.03066 -0.03013 1.73982 A15 1.62513 -0.00034 0.00000 -0.08650 -0.08538 1.53975 A16 2.08285 -0.00070 0.00000 0.02382 0.02258 2.10543 A17 1.98461 0.00002 0.00000 0.00076 -0.00192 1.98269 A18 2.10130 0.00024 0.00000 0.03517 0.03079 2.13209 A19 2.11323 -0.00174 0.00000 -0.00218 -0.00325 2.10999 A20 2.07017 0.00060 0.00000 0.01990 0.01978 2.08995 A21 2.09280 0.00102 0.00000 -0.02339 -0.02332 2.06948 A22 2.09211 0.00103 0.00000 -0.02337 -0.02327 2.06884 A23 2.11384 -0.00174 0.00000 -0.00190 -0.00298 2.11086 A24 2.07034 0.00059 0.00000 0.01974 0.01965 2.08999 A25 1.76365 -0.00027 0.00000 -0.03120 -0.03066 1.73299 A26 1.76181 0.00154 0.00000 -0.00163 -0.00122 1.76059 A27 1.61661 -0.00037 0.00000 -0.08813 -0.08700 1.52961 A28 2.08531 -0.00067 0.00000 0.02349 0.02228 2.10759 A29 2.10459 0.00024 0.00000 0.03448 0.02995 2.13455 A30 1.98652 0.00003 0.00000 -0.00009 -0.00269 1.98383 D1 0.00435 0.00005 0.00000 0.00293 0.00293 0.00728 D2 -2.58557 0.00126 0.00000 -0.13783 -0.13909 -2.72466 D3 1.85566 0.00094 0.00000 -0.06348 -0.06424 1.79142 D4 2.57888 -0.00121 0.00000 0.14086 0.14212 2.72100 D5 -0.01105 -0.00001 0.00000 0.00010 0.00011 -0.01094 D6 -1.85300 -0.00033 0.00000 0.07445 0.07496 -1.77804 D7 -1.85485 -0.00090 0.00000 0.06639 0.06716 -1.78769 D8 1.83841 0.00030 0.00000 -0.07438 -0.07485 1.76356 D9 -0.00354 -0.00002 0.00000 -0.00002 0.00000 -0.00354 D10 0.89064 0.00041 0.00000 0.03246 0.03289 0.92353 D11 -1.26053 0.00070 0.00000 0.01920 0.02042 -1.24011 D12 2.89573 0.00059 0.00000 0.01199 0.01212 2.90784 D13 -1.10038 0.00000 0.00000 0.03670 0.03577 -1.06462 D14 3.03164 0.00028 0.00000 0.02343 0.02329 3.05493 D15 0.90470 0.00017 0.00000 0.01623 0.01499 0.91970 D16 3.04028 0.00077 0.00000 0.03810 0.03742 3.07769 D17 0.88911 0.00105 0.00000 0.02483 0.02494 0.91405 D18 -1.23782 0.00094 0.00000 0.01763 0.01664 -1.22118 D19 -0.88232 -0.00103 0.00000 -0.02483 -0.02498 -0.90730 D20 -3.03364 -0.00077 0.00000 -0.03841 -0.03776 -3.07139 D21 1.24461 -0.00093 0.00000 -0.01744 -0.01640 1.22822 D22 1.26659 -0.00068 0.00000 -0.01979 -0.02107 1.24552 D23 -0.88472 -0.00042 0.00000 -0.03337 -0.03385 -0.91857 D24 -2.88965 -0.00058 0.00000 -0.01239 -0.01249 -2.90215 D25 -3.02435 -0.00028 0.00000 -0.02382 -0.02364 -3.04799 D26 1.10752 -0.00001 0.00000 -0.03739 -0.03642 1.07110 D27 -0.89741 -0.00018 0.00000 -0.01642 -0.01506 -0.91247 D28 -1.01881 0.00162 0.00000 -0.03343 -0.03311 -1.05192 D29 1.99596 0.00053 0.00000 -0.08637 -0.08636 1.90959 D30 -2.93264 0.00020 0.00000 -0.01826 -0.01768 -2.95033 D31 0.08213 -0.00090 0.00000 -0.07120 -0.07093 0.01119 D32 0.73564 0.00112 0.00000 -0.14572 -0.14661 0.58903 D33 -2.53278 0.00002 0.00000 -0.19866 -0.19986 -2.73263 D34 3.01162 -0.00114 0.00000 -0.05033 -0.04942 2.96220 D35 -0.00228 -0.00001 0.00000 -0.00085 -0.00085 -0.00313 D36 -0.00153 0.00001 0.00000 0.00015 0.00014 -0.00139 D37 -3.01542 0.00114 0.00000 0.04964 0.04871 -2.96671 D38 1.01200 -0.00162 0.00000 0.03398 0.03366 1.04566 D39 2.92186 -0.00019 0.00000 0.02069 0.02014 2.94201 D40 -0.72924 -0.00108 0.00000 0.14913 0.14999 -0.57924 D41 -2.00345 -0.00053 0.00000 0.08593 0.08590 -1.91755 D42 -0.09359 0.00089 0.00000 0.07263 0.07239 -0.02121 D43 2.53849 0.00000 0.00000 0.20107 0.20224 2.74073 Item Value Threshold Converged? Maximum Force 0.034498 0.000450 NO RMS Force 0.005249 0.000300 NO Maximum Displacement 0.127840 0.001800 NO RMS Displacement 0.045849 0.001200 NO Predicted change in Energy= 5.022554D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.589036 -0.075495 -0.045311 2 1 0 -0.757094 -0.638222 -0.954087 3 1 0 -0.038872 -0.619032 0.711890 4 6 0 -0.612028 1.304456 -0.046089 5 1 0 -0.804997 1.862187 -0.952341 6 1 0 -0.089688 1.868677 0.714848 7 6 0 -2.403019 -0.822866 0.763831 8 1 0 -2.259252 -1.886735 0.634439 9 6 0 -3.308796 -0.134036 -0.020727 10 1 0 -3.946451 1.770557 -0.773857 11 6 0 -3.340298 1.263542 -0.021813 12 6 0 -2.470150 1.994076 0.763373 13 1 0 -3.892169 -0.669545 -0.770731 14 1 0 -2.082866 -0.456508 1.731765 15 1 0 -2.367565 3.061636 0.628680 16 1 0 -2.128394 1.642997 1.729049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082025 0.000000 3 H 1.082343 1.814302 0.000000 4 C 1.380143 2.149302 2.145424 0.000000 5 H 2.150338 2.500868 3.084325 1.081478 0.000000 6 H 2.146392 3.084691 2.488230 1.081763 1.814175 7 C 2.122217 2.386295 2.373486 2.896397 3.564888 8 H 2.555831 2.517674 2.557960 3.655156 4.322863 9 C 2.720501 2.763430 3.385905 3.056543 3.334939 10 H 3.900118 4.000837 4.815263 3.444600 3.147854 11 C 3.059904 3.340476 3.870635 2.728684 2.766226 12 C 2.911303 3.579556 3.569608 2.140893 2.394537 13 H 3.433631 3.140589 4.128997 3.896295 3.996659 14 H 2.352594 3.000749 2.290081 2.902606 3.770109 15 H 3.668654 4.334480 4.356266 2.573890 2.525852 16 H 2.910531 3.779370 3.243068 2.359044 2.998213 6 7 8 9 10 6 H 0.000000 7 C 3.549409 0.000000 8 H 4.337810 1.081309 0.000000 9 C 3.861941 1.382191 2.145400 0.000000 10 H 4.135274 3.387109 4.266817 2.145060 0.000000 11 C 3.387525 2.418434 3.394638 1.397933 1.090897 12 C 2.384257 2.817742 3.888675 2.418057 2.143012 13 H 4.807118 2.143818 2.474363 1.090688 2.440708 14 H 3.226975 1.083334 1.811294 2.162897 3.835481 15 H 2.572801 3.887014 4.949560 3.394107 2.475252 16 H 2.288200 2.662244 3.697878 2.759151 3.096150 11 12 13 14 15 11 C 0.000000 12 C 1.381070 0.000000 13 H 2.145289 3.386811 0.000000 14 H 2.759482 2.663294 3.095392 0.000000 15 H 2.145342 1.080902 4.266671 3.697998 0.000000 16 H 2.162919 1.082859 3.835056 2.100000 1.811229 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 -1.490093 0.632714 -0.251869 2 1 0 -1.355185 1.198637 -1.164179 3 1 0 -2.034447 1.164430 0.517821 4 6 0 -1.437122 -0.746411 -0.253369 5 1 0 -1.252892 -1.300138 -1.163885 6 1 0 -1.929492 -1.321585 0.519261 7 6 0 0.325277 1.419638 0.515586 8 1 0 0.155482 2.480084 0.389674 9 6 0 1.227600 0.750386 -0.289626 10 1 0 1.889092 -1.140161 -1.057443 11 6 0 1.289452 -0.646177 -0.291631 12 6 0 0.453622 -1.395178 0.513191 13 1 0 1.781847 1.298185 -1.052729 14 1 0 0.035436 1.046752 1.490553 15 1 0 0.371216 -2.464764 0.380734 16 1 0 0.126534 -1.051268 1.486497 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4043186 3.8381490 2.4512771 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9808419451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise 1\MOsTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000183 -0.005082 -0.002188 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.113106478723 A.U. after 16 cycles NFock= 15 Conv=0.31D-08 -V/T= 1.0054 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 0.001550959 0.002476905 0.000120046 2 1 -0.000706581 0.000189055 -0.000504744 3 1 -0.000148876 -0.000312426 0.000541421 4 6 0.001096860 -0.002241431 0.000382787 5 1 -0.000709723 -0.000223530 -0.000518304 6 1 -0.000103258 0.000296788 0.000525798 7 6 -0.002529962 -0.000287849 -0.002876144 8 1 -0.000480829 -0.000649778 0.000749074 9 6 0.001908328 -0.014731706 0.002207031 10 1 0.000126922 0.000119210 -0.000199332 11 6 0.001098509 0.014719279 0.002052075 12 6 -0.001832503 0.000066629 -0.003060262 13 1 0.000139446 -0.000116526 -0.000215660 14 1 0.000582494 0.000674012 -0.000019065 15 1 -0.000565470 0.000649719 0.000790071 16 1 0.000573682 -0.000628352 0.000025207 ------------------------------------------------------------------- Cartesian Forces: Max 0.014731706 RMS 0.003216726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013502641 RMS 0.001565880 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.10345 0.00042 0.00163 0.00970 0.01050 Eigenvalues --- 0.01754 0.01915 0.02255 0.02920 0.03104 Eigenvalues --- 0.03202 0.03375 0.03802 0.04128 0.04561 Eigenvalues --- 0.04659 0.05021 0.05137 0.05454 0.06696 Eigenvalues --- 0.06950 0.07525 0.08965 0.10675 0.10696 Eigenvalues --- 0.11083 0.13329 0.13845 0.25718 0.25810 Eigenvalues --- 0.25855 0.25896 0.26387 0.26878 0.26977 Eigenvalues --- 0.27534 0.27891 0.28099 0.41493 0.44051 Eigenvalues --- 0.44321 0.66588 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D43 1 -0.56894 -0.56693 -0.18159 0.18035 -0.16806 D33 D40 D32 R3 R9 1 0.16741 -0.16070 0.15958 0.15831 0.13006 RFO step: Lambda0=1.223002787D-04 Lambda=-6.28675346D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01800297 RMS(Int)= 0.00027572 Iteration 2 RMS(Cart)= 0.00021981 RMS(Int)= 0.00016595 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04473 0.00044 0.00000 -0.00028 -0.00028 2.04445 R2 2.04533 0.00046 0.00000 -0.00189 -0.00189 2.04344 R3 2.60809 -0.00074 0.00000 0.00193 0.00185 2.60995 R4 4.01041 0.00105 0.00000 0.05779 0.05779 4.06820 R5 2.04370 0.00045 0.00000 0.00668 0.00668 2.05038 R6 2.04424 0.00047 0.00000 0.00542 0.00542 2.04965 R7 4.04570 0.00061 0.00000 -0.11396 -0.11401 3.93169 R8 2.04338 0.00049 0.00000 -0.00141 -0.00141 2.04197 R9 2.61196 -0.00294 0.00000 -0.01143 -0.01142 2.60055 R10 2.04720 0.00038 0.00000 0.00208 0.00208 2.04929 R11 2.64171 0.01350 0.00000 0.02136 0.02144 2.66315 R12 2.06110 0.00013 0.00000 -0.00069 -0.00069 2.06041 R13 2.06150 0.00012 0.00000 -0.00235 -0.00235 2.05914 R14 2.60984 -0.00273 0.00000 0.00078 0.00085 2.61069 R15 2.04261 0.00049 0.00000 0.00462 0.00462 2.04723 R16 2.04631 0.00041 0.00000 0.00822 0.00822 2.05453 A1 1.98817 0.00024 0.00000 0.00733 0.00712 1.99528 A2 2.11406 -0.00020 0.00000 -0.00332 -0.00349 2.11058 A3 1.57511 -0.00063 0.00000 -0.01558 -0.01554 1.55957 A4 2.10712 -0.00002 0.00000 0.00802 0.00793 2.11504 A5 1.56169 -0.00069 0.00000 -0.01013 -0.01005 1.55164 A6 1.91568 0.00121 0.00000 -0.00329 -0.00342 1.91227 A7 2.11658 -0.00023 0.00000 -0.01426 -0.01454 2.10203 A8 2.10955 -0.00002 0.00000 -0.00412 -0.00450 2.10504 A9 1.91380 0.00130 0.00000 0.01053 0.01044 1.92424 A10 1.98955 0.00025 0.00000 0.00163 0.00119 1.99074 A11 1.56665 -0.00066 0.00000 0.01695 0.01715 1.58380 A12 1.55591 -0.00072 0.00000 0.01683 0.01696 1.57287 A13 1.75912 0.00124 0.00000 0.01562 0.01557 1.77470 A14 1.73982 -0.00041 0.00000 -0.00930 -0.00933 1.73048 A15 1.53975 -0.00085 0.00000 -0.02843 -0.02851 1.51124 A16 2.10543 0.00001 0.00000 0.01252 0.01250 2.11793 A17 1.98269 0.00001 0.00000 -0.00028 -0.00018 1.98251 A18 2.13209 -0.00001 0.00000 -0.00447 -0.00483 2.12727 A19 2.10999 -0.00028 0.00000 -0.00070 -0.00054 2.10945 A20 2.08995 0.00004 0.00000 0.00618 0.00610 2.09604 A21 2.06948 0.00018 0.00000 -0.00566 -0.00573 2.06375 A22 2.06884 0.00019 0.00000 -0.00321 -0.00332 2.06552 A23 2.11086 -0.00028 0.00000 -0.00213 -0.00192 2.10894 A24 2.08999 0.00003 0.00000 0.00488 0.00478 2.09477 A25 1.73299 -0.00036 0.00000 0.02039 0.02040 1.75340 A26 1.76059 0.00122 0.00000 0.02519 0.02507 1.78566 A27 1.52961 -0.00080 0.00000 0.00921 0.00935 1.53896 A28 2.10759 0.00001 0.00000 0.00054 -0.00033 2.10726 A29 2.13455 -0.00003 0.00000 -0.01239 -0.01282 2.12173 A30 1.98383 0.00000 0.00000 -0.00847 -0.00898 1.97485 D1 0.00728 -0.00002 0.00000 -0.03081 -0.03072 -0.02344 D2 -2.72466 -0.00008 0.00000 0.01742 0.01731 -2.70735 D3 1.79142 -0.00005 0.00000 -0.00899 -0.00906 1.78237 D4 2.72100 0.00010 0.00000 0.00411 0.00426 2.72526 D5 -0.01094 0.00004 0.00000 0.05233 0.05229 0.04135 D6 -1.77804 0.00006 0.00000 0.02593 0.02592 -1.75212 D7 -1.78769 0.00005 0.00000 -0.00699 -0.00693 -1.79461 D8 1.76356 -0.00002 0.00000 0.04123 0.04110 1.80466 D9 -0.00354 0.00001 0.00000 0.01483 0.01474 0.01119 D10 0.92353 0.00043 0.00000 0.00926 0.00930 0.93283 D11 -1.24011 0.00015 0.00000 -0.00617 -0.00606 -1.24617 D12 2.90784 0.00034 0.00000 0.00422 0.00408 2.91192 D13 -1.06462 0.00018 0.00000 0.00181 0.00182 -1.06280 D14 3.05493 -0.00010 0.00000 -0.01362 -0.01354 3.04139 D15 0.91970 0.00009 0.00000 -0.00323 -0.00340 0.91629 D16 3.07769 0.00023 0.00000 -0.00191 -0.00186 3.07583 D17 0.91405 -0.00006 0.00000 -0.01734 -0.01722 0.89683 D18 -1.22118 0.00013 0.00000 -0.00695 -0.00708 -1.22826 D19 -0.90730 0.00007 0.00000 -0.01043 -0.01038 -0.91768 D20 -3.07139 -0.00022 0.00000 -0.02622 -0.02636 -3.09775 D21 1.22822 -0.00012 0.00000 -0.02034 -0.02036 1.20785 D22 1.24552 -0.00015 0.00000 -0.01630 -0.01623 1.22929 D23 -0.91857 -0.00044 0.00000 -0.03209 -0.03221 -0.95078 D24 -2.90215 -0.00034 0.00000 -0.02621 -0.02621 -2.92836 D25 -3.04799 0.00012 0.00000 -0.01517 -0.01509 -3.06309 D26 1.07110 -0.00017 0.00000 -0.03096 -0.03107 1.04003 D27 -0.91247 -0.00007 0.00000 -0.02508 -0.02508 -0.93755 D28 -1.05192 0.00119 0.00000 0.02551 0.02543 -1.02650 D29 1.90959 0.00084 0.00000 0.02381 0.02374 1.93333 D30 -2.95033 -0.00005 0.00000 0.00798 0.00795 -2.94237 D31 0.01119 -0.00040 0.00000 0.00628 0.00626 0.01745 D32 0.58903 -0.00010 0.00000 -0.01557 -0.01554 0.57349 D33 -2.73263 -0.00045 0.00000 -0.01726 -0.01724 -2.74987 D34 2.96220 -0.00033 0.00000 0.00738 0.00735 2.96955 D35 -0.00313 0.00003 0.00000 0.00983 0.00978 0.00665 D36 -0.00139 0.00003 0.00000 0.00786 0.00783 0.00645 D37 -2.96671 0.00039 0.00000 0.01031 0.01026 -2.95645 D38 1.04566 -0.00113 0.00000 0.00905 0.00894 1.05460 D39 2.94201 0.00013 0.00000 0.05396 0.05387 2.99587 D40 -0.57924 0.00008 0.00000 -0.01263 -0.01248 -0.59173 D41 -1.91755 -0.00078 0.00000 0.01234 0.01223 -1.90533 D42 -0.02121 0.00047 0.00000 0.05726 0.05715 0.03595 D43 2.74073 0.00042 0.00000 -0.00934 -0.00919 2.73153 Item Value Threshold Converged? Maximum Force 0.013503 0.000450 NO RMS Force 0.001566 0.000300 NO Maximum Displacement 0.061153 0.001800 NO RMS Displacement 0.017975 0.001200 NO Predicted change in Energy=-2.662357D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.583275 -0.059127 -0.038465 2 1 0 -0.753580 -0.622954 -0.945964 3 1 0 -0.043837 -0.599708 0.727096 4 6 0 -0.629721 1.321213 -0.041129 5 1 0 -0.817216 1.863107 -0.962245 6 1 0 -0.091542 1.893363 0.706821 7 6 0 -2.421909 -0.840774 0.763407 8 1 0 -2.278023 -1.904969 0.643402 9 6 0 -3.315044 -0.146248 -0.020003 10 1 0 -3.932948 1.771576 -0.776135 11 6 0 -3.327424 1.262962 -0.026474 12 6 0 -2.437790 1.982457 0.747780 13 1 0 -3.907594 -0.670899 -0.769953 14 1 0 -2.088042 -0.463267 1.723628 15 1 0 -2.356164 3.057618 0.642851 16 1 0 -2.106566 1.621338 1.718300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081877 0.000000 3 H 1.081344 1.817527 0.000000 4 C 1.381124 2.147988 2.150202 0.000000 5 H 2.145480 2.486928 3.085036 1.085015 0.000000 6 H 2.146968 3.082506 2.493610 1.084629 1.820246 7 C 2.152799 2.398482 2.390535 2.921199 3.586626 8 H 2.596968 2.548249 2.588880 3.686968 4.348615 9 C 2.733221 2.765096 3.385939 3.060204 3.341328 10 H 3.887923 3.983843 4.796654 3.413850 3.122628 11 C 3.046050 3.320665 3.849591 2.698372 2.745357 12 C 2.868008 3.534614 3.521223 2.080561 2.358959 13 H 3.458387 3.159286 4.144254 3.904376 4.001075 14 H 2.352153 2.988814 2.278260 2.902660 3.773715 15 H 3.649853 4.317316 4.327816 2.542349 2.524193 16 H 2.868903 3.737074 3.189104 2.316622 2.984325 6 7 8 9 10 6 H 0.000000 7 C 3.592953 0.000000 8 H 4.383155 1.080563 0.000000 9 C 3.883201 1.376150 2.146770 0.000000 10 H 4.119514 3.387891 4.274441 2.152113 0.000000 11 C 3.377286 2.422720 3.403786 1.409278 1.089651 12 C 2.348296 2.823318 3.892107 2.427025 2.145294 13 H 4.828929 2.141801 2.485156 1.090321 2.442615 14 H 3.251709 1.084437 1.811487 2.155525 3.827143 15 H 2.547174 3.900809 4.963202 3.409337 2.480660 16 H 2.270993 2.659559 3.690480 2.757984 3.095231 11 12 13 14 15 11 C 0.000000 12 C 1.381518 0.000000 13 H 2.151552 3.391775 0.000000 14 H 2.752961 2.656345 3.093837 0.000000 15 H 2.147588 1.083349 4.278410 3.692777 0.000000 16 H 2.159436 1.087210 3.832683 2.084694 1.811572 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 -1.334855 0.907394 -0.257176 2 1 0 -1.080475 1.425964 -1.171962 3 1 0 -1.750875 1.541735 0.513436 4 6 0 -1.543917 -0.457795 -0.249725 5 1 0 -1.476890 -1.029166 -1.169671 6 1 0 -2.164313 -0.917362 0.512068 7 6 0 0.631106 1.339828 0.506068 8 1 0 0.683798 2.411739 0.380185 9 6 0 1.365955 0.488816 -0.287381 10 1 0 1.605176 -1.513527 -1.039038 11 6 0 1.118021 -0.898475 -0.282910 12 6 0 0.125574 -1.437854 0.512522 13 1 0 2.030979 0.891655 -1.051753 14 1 0 0.251362 1.034806 1.474964 15 1 0 -0.154953 -2.479935 0.417559 16 1 0 -0.115115 -1.017394 1.485819 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4033615 3.8631846 2.4554724 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0567435719 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise 1\MOsTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994638 0.004029 0.001723 0.103329 Ang= 11.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112960910707 A.U. after 15 cycles NFock= 14 Conv=0.30D-08 -V/T= 1.0054 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 -0.000660672 -0.000109593 0.000524233 2 1 -0.000295718 -0.000127703 -0.000104558 3 1 0.000166795 -0.000070246 0.000134782 4 6 0.001561212 0.000335195 -0.000721792 5 1 0.000253567 -0.000177636 0.000197742 6 1 -0.000199624 -0.000108079 -0.000237594 7 6 0.002076525 -0.000283502 0.000417405 8 1 -0.000487600 -0.000433983 0.000300789 9 6 -0.000818929 -0.001333357 -0.001425836 10 1 -0.000007148 0.000041146 -0.000035695 11 6 -0.000545407 0.002537207 0.000475089 12 6 -0.001389418 0.000110652 0.000956841 13 1 -0.000018624 -0.000011336 -0.000098272 14 1 0.000418454 -0.000039007 0.000110124 15 1 0.000276470 -0.000429763 -0.000240388 16 1 -0.000329883 0.000100005 -0.000252869 ------------------------------------------------------------------- Cartesian Forces: Max 0.002537207 RMS 0.000711361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002016836 RMS 0.000386673 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10294 0.00025 0.00769 0.00969 0.01003 Eigenvalues --- 0.01755 0.01903 0.02286 0.02961 0.03102 Eigenvalues --- 0.03192 0.03377 0.03798 0.04140 0.04580 Eigenvalues --- 0.04663 0.05029 0.05144 0.05465 0.06708 Eigenvalues --- 0.06940 0.07559 0.08971 0.10679 0.10713 Eigenvalues --- 0.11128 0.13330 0.13866 0.25718 0.25811 Eigenvalues --- 0.25855 0.25896 0.26386 0.26891 0.26977 Eigenvalues --- 0.27540 0.27891 0.28113 0.41520 0.44165 Eigenvalues --- 0.44336 0.66645 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D33 1 -0.57674 -0.55696 -0.18277 0.17912 0.16906 D43 D40 D32 R3 R9 1 -0.16714 -0.16058 0.16051 0.15900 0.13376 RFO step: Lambda0=1.534079495D-06 Lambda=-2.12332112D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02024036 RMS(Int)= 0.00024923 Iteration 2 RMS(Cart)= 0.00029450 RMS(Int)= 0.00010568 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04445 0.00020 0.00000 0.00356 0.00356 2.04801 R2 2.04344 0.00021 0.00000 0.00324 0.00324 2.04669 R3 2.60995 0.00039 0.00000 0.00115 0.00102 2.61096 R4 4.06820 -0.00058 0.00000 -0.07059 -0.07062 3.99759 R5 2.05038 -0.00030 0.00000 -0.00325 -0.00325 2.04713 R6 2.04965 -0.00032 0.00000 -0.00389 -0.00389 2.04576 R7 3.93169 0.00152 0.00000 0.06963 0.06956 4.00125 R8 2.04197 0.00033 0.00000 0.00306 0.00306 2.04503 R9 2.60055 0.00181 0.00000 0.00701 0.00707 2.60762 R10 2.04929 0.00021 0.00000 0.00337 0.00337 2.05266 R11 2.66315 0.00202 0.00000 0.00237 0.00250 2.66565 R12 2.06041 0.00008 0.00000 -0.00107 -0.00107 2.05934 R13 2.05914 0.00005 0.00000 0.00010 0.00010 2.05924 R14 2.61069 -0.00025 0.00000 -0.00458 -0.00452 2.60617 R15 2.04723 -0.00038 0.00000 -0.00337 -0.00337 2.04387 R16 2.05453 -0.00036 0.00000 -0.00306 -0.00306 2.05147 A1 1.99528 0.00003 0.00000 -0.00073 -0.00090 1.99439 A2 2.11058 -0.00003 0.00000 -0.00576 -0.00593 2.10465 A3 1.55957 -0.00021 0.00000 0.00704 0.00723 1.56680 A4 2.11504 -0.00001 0.00000 -0.00398 -0.00408 2.11097 A5 1.55164 -0.00030 0.00000 0.01207 0.01222 1.56386 A6 1.91227 0.00051 0.00000 0.00906 0.00876 1.92103 A7 2.10203 0.00013 0.00000 0.00284 0.00268 2.10472 A8 2.10504 -0.00010 0.00000 0.00641 0.00635 2.11139 A9 1.92424 -0.00025 0.00000 -0.01051 -0.01085 1.91340 A10 1.99074 -0.00003 0.00000 0.00172 0.00160 1.99234 A11 1.58380 0.00005 0.00000 -0.00654 -0.00638 1.57742 A12 1.57287 0.00022 0.00000 -0.00797 -0.00778 1.56509 A13 1.77470 0.00038 0.00000 0.00966 0.00968 1.78437 A14 1.73048 0.00005 0.00000 0.01765 0.01760 1.74808 A15 1.51124 -0.00022 0.00000 0.00933 0.00943 1.52067 A16 2.11793 -0.00017 0.00000 -0.00531 -0.00554 2.11239 A17 1.98251 -0.00007 0.00000 -0.00472 -0.00493 1.97758 A18 2.12727 0.00017 0.00000 -0.00318 -0.00352 2.12375 A19 2.10945 -0.00021 0.00000 -0.00134 -0.00138 2.10806 A20 2.09604 0.00010 0.00000 0.00021 0.00022 2.09626 A21 2.06375 0.00012 0.00000 0.00192 0.00194 2.06570 A22 2.06552 0.00011 0.00000 -0.00043 -0.00041 2.06510 A23 2.10894 -0.00029 0.00000 -0.00283 -0.00286 2.10608 A24 2.09477 0.00015 0.00000 0.00261 0.00263 2.09740 A25 1.75340 0.00022 0.00000 -0.01640 -0.01645 1.73695 A26 1.78566 -0.00020 0.00000 -0.00316 -0.00310 1.78256 A27 1.53896 -0.00006 0.00000 -0.01017 -0.01013 1.52883 A28 2.10726 -0.00014 0.00000 0.00688 0.00679 2.11405 A29 2.12173 0.00009 0.00000 0.00254 0.00224 2.12397 A30 1.97485 0.00007 0.00000 0.00324 0.00311 1.97796 D1 -0.02344 -0.00010 0.00000 0.06139 0.06139 0.03795 D2 -2.70735 -0.00008 0.00000 0.03319 0.03305 -2.67430 D3 1.78237 -0.00013 0.00000 0.04728 0.04720 1.82957 D4 2.72526 -0.00013 0.00000 0.02956 0.02969 2.75495 D5 0.04135 -0.00011 0.00000 0.00135 0.00135 0.04270 D6 -1.75212 -0.00017 0.00000 0.01544 0.01550 -1.73662 D7 -1.79461 -0.00017 0.00000 0.04911 0.04919 -1.74542 D8 1.80466 -0.00015 0.00000 0.02090 0.02085 1.82551 D9 0.01119 -0.00020 0.00000 0.03500 0.03500 0.04619 D10 0.93283 0.00002 0.00000 -0.02141 -0.02138 0.91145 D11 -1.24617 0.00005 0.00000 -0.02540 -0.02547 -1.27164 D12 2.91192 -0.00009 0.00000 -0.02413 -0.02417 2.88775 D13 -1.06280 -0.00003 0.00000 -0.02024 -0.02018 -1.08298 D14 3.04139 0.00000 0.00000 -0.02423 -0.02427 3.01712 D15 0.91629 -0.00013 0.00000 -0.02296 -0.02297 0.89332 D16 3.07583 0.00000 0.00000 -0.02277 -0.02281 3.05302 D17 0.89683 0.00004 0.00000 -0.02677 -0.02690 0.86994 D18 -1.22826 -0.00010 0.00000 -0.02549 -0.02560 -1.25386 D19 -0.91768 -0.00026 0.00000 -0.03121 -0.03113 -0.94881 D20 -3.09775 -0.00012 0.00000 -0.03105 -0.03100 -3.12876 D21 1.20785 -0.00016 0.00000 -0.03190 -0.03179 1.17606 D22 1.22929 -0.00016 0.00000 -0.03371 -0.03367 1.19562 D23 -0.95078 -0.00002 0.00000 -0.03355 -0.03354 -0.98433 D24 -2.92836 -0.00006 0.00000 -0.03440 -0.03434 -2.96269 D25 -3.06309 -0.00019 0.00000 -0.03216 -0.03216 -3.09525 D26 1.04003 -0.00005 0.00000 -0.03200 -0.03204 1.00799 D27 -0.93755 -0.00009 0.00000 -0.03285 -0.03283 -0.97038 D28 -1.02650 0.00003 0.00000 -0.01346 -0.01353 -1.04002 D29 1.93333 0.00007 0.00000 -0.00819 -0.00824 1.92509 D30 -2.94237 -0.00041 0.00000 -0.03577 -0.03573 -2.97810 D31 0.01745 -0.00037 0.00000 -0.03049 -0.03044 -0.01299 D32 0.57349 -0.00017 0.00000 0.00815 0.00806 0.58155 D33 -2.74987 -0.00013 0.00000 0.01343 0.01335 -2.73652 D34 2.96955 -0.00021 0.00000 -0.00119 -0.00119 2.96836 D35 0.00665 -0.00004 0.00000 0.00262 0.00259 0.00924 D36 0.00645 -0.00025 0.00000 -0.00620 -0.00622 0.00023 D37 -2.95645 -0.00008 0.00000 -0.00240 -0.00245 -2.95890 D38 1.05460 -0.00024 0.00000 -0.01091 -0.01088 1.04372 D39 2.99587 -0.00039 0.00000 -0.02352 -0.02355 2.97233 D40 -0.59173 -0.00032 0.00000 0.01101 0.01107 -0.58066 D41 -1.90533 -0.00006 0.00000 -0.00672 -0.00671 -1.91204 D42 0.03595 -0.00021 0.00000 -0.01932 -0.01938 0.01657 D43 2.73153 -0.00014 0.00000 0.01520 0.01524 2.74677 Item Value Threshold Converged? Maximum Force 0.002017 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.064797 0.001800 NO RMS Displacement 0.020260 0.001200 NO Predicted change in Energy=-1.099176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586057 -0.071237 -0.022805 2 1 0 -0.732530 -0.649414 -0.927676 3 1 0 -0.046245 -0.594101 0.757089 4 6 0 -0.625627 1.309447 -0.056545 5 1 0 -0.838315 1.832453 -0.981078 6 1 0 -0.085872 1.900267 0.672531 7 6 0 -2.404230 -0.830885 0.746760 8 1 0 -2.273849 -1.898932 0.631040 9 6 0 -3.307173 -0.136021 -0.031673 10 1 0 -3.945755 1.785576 -0.763402 11 6 0 -3.336440 1.274215 -0.018622 12 6 0 -2.454971 1.988907 0.765101 13 1 0 -3.894693 -0.658939 -0.785959 14 1 0 -2.084576 -0.461525 1.716951 15 1 0 -2.363409 3.062141 0.667256 16 1 0 -2.110932 1.613735 1.723950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083759 0.000000 3 H 1.083060 1.820022 0.000000 4 C 1.381662 2.146493 2.149692 0.000000 5 H 2.146149 2.484694 3.088165 1.083297 0.000000 6 H 2.149536 3.078912 2.496115 1.082569 1.818019 7 C 2.115431 2.373025 2.369866 2.896506 3.539899 8 H 2.572280 2.523203 2.584703 3.671935 4.310791 9 C 2.721902 2.774019 3.386094 3.046422 3.297199 10 H 3.909451 4.034969 4.814658 3.427768 3.115407 11 C 3.061840 3.362599 3.862346 2.711308 2.734699 12 C 2.890990 3.576734 3.531848 2.117373 2.384784 13 H 3.445993 3.165352 4.146776 3.885020 3.947981 14 H 2.329085 2.976135 2.256923 2.900028 3.754312 15 H 3.667863 4.356514 4.329599 2.572103 2.560283 16 H 2.866274 3.748727 3.173687 2.338565 2.997427 6 7 8 9 10 6 H 0.000000 7 C 3.583222 0.000000 8 H 4.384390 1.082181 0.000000 9 C 3.875455 1.379892 2.148210 0.000000 10 H 4.119921 3.391571 4.279643 2.153079 0.000000 11 C 3.381689 2.426164 3.408816 1.410600 1.089703 12 C 2.372562 2.820308 3.894364 2.424132 2.144785 13 H 4.814961 2.144825 2.484473 1.089757 2.445153 14 H 3.265531 1.086221 1.811399 2.158329 3.829569 15 H 2.556786 3.894051 4.962014 3.406968 2.486004 16 H 2.299662 2.648979 3.682367 2.752245 3.095646 11 12 13 14 15 11 C 0.000000 12 C 1.379128 0.000000 13 H 2.153494 3.389642 0.000000 14 H 2.755389 2.654774 3.095166 0.000000 15 H 2.147998 1.081568 4.278212 3.687252 0.000000 16 H 2.157244 1.085591 3.827074 2.075439 1.810587 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 -1.473093 0.667874 -0.236801 2 1 0 -1.339597 1.245182 -1.144230 3 1 0 -1.996978 1.193372 0.552132 4 6 0 -1.440435 -0.712984 -0.270817 5 1 0 -1.246116 -1.237155 -1.198727 6 1 0 -1.970239 -1.301169 0.467628 7 6 0 0.361538 1.419342 0.501084 8 1 0 0.234073 2.487952 0.387318 9 6 0 1.247734 0.720182 -0.292599 10 1 0 1.864797 -1.204477 -1.034670 11 6 0 1.270763 -0.690171 -0.279644 12 6 0 0.399673 -1.400648 0.519367 13 1 0 1.824550 1.240242 -1.057053 14 1 0 0.056970 1.051657 1.476749 15 1 0 0.301524 -2.473472 0.423426 16 1 0 0.073938 -1.023701 1.483895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3986713 3.8648408 2.4562248 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0447367784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise 1\MOsTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995925 -0.002754 0.000282 -0.090142 Ang= -10.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112915347583 A.U. after 14 cycles NFock= 13 Conv=0.83D-08 -V/T= 1.0054 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 0.000196672 0.000145963 -0.000448502 2 1 -0.000417493 -0.000032073 0.000361988 3 1 0.000413814 0.000194318 -0.000391100 4 6 0.000419139 -0.000446143 0.000089201 5 1 0.000332908 0.000054410 -0.000112463 6 1 -0.000637817 0.000080250 0.000426485 7 6 -0.000636376 0.000196261 0.000355067 8 1 0.000092258 0.000255799 -0.000178638 9 6 -0.000063896 -0.001336724 0.000440162 10 1 -0.000079130 0.000063784 0.000045198 11 6 0.000009800 0.000574257 -0.000506224 12 6 0.000179574 0.000132943 0.000364998 13 1 0.000092235 0.000031543 -0.000077228 14 1 -0.000055733 -0.000077267 -0.000237659 15 1 -0.000041458 0.000084886 -0.000151706 16 1 0.000195504 0.000077794 0.000020420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001336724 RMS 0.000342573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000832170 RMS 0.000175867 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10242 0.00157 0.00781 0.00994 0.01022 Eigenvalues --- 0.01833 0.01909 0.02290 0.02974 0.03101 Eigenvalues --- 0.03199 0.03379 0.03799 0.04142 0.04576 Eigenvalues --- 0.04674 0.05030 0.05149 0.05468 0.06735 Eigenvalues --- 0.06943 0.07565 0.08979 0.10680 0.10726 Eigenvalues --- 0.11145 0.13331 0.13876 0.25718 0.25811 Eigenvalues --- 0.25856 0.25896 0.26385 0.26894 0.26977 Eigenvalues --- 0.27542 0.27891 0.28122 0.41518 0.44225 Eigenvalues --- 0.44341 0.66658 Eigenvectors required to have negative eigenvalues: R4 R7 D4 D2 D43 1 0.57394 0.55937 0.18773 -0.17358 0.16892 D33 D40 D32 R3 R9 1 -0.16843 0.16132 -0.16110 -0.15853 -0.13396 RFO step: Lambda0=1.651816737D-06 Lambda=-1.04764586D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02089054 RMS(Int)= 0.00024807 Iteration 2 RMS(Cart)= 0.00030500 RMS(Int)= 0.00007663 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04801 -0.00023 0.00000 -0.00045 -0.00045 2.04756 R2 2.04669 -0.00017 0.00000 -0.00026 -0.00026 2.04642 R3 2.61096 -0.00023 0.00000 -0.00027 -0.00033 2.61063 R4 3.99759 0.00043 0.00000 0.00412 0.00411 4.00169 R5 2.04713 0.00006 0.00000 0.00029 0.00029 2.04742 R6 2.04576 0.00001 0.00000 0.00061 0.00061 2.04637 R7 4.00125 -0.00007 0.00000 -0.00301 -0.00303 3.99822 R8 2.04503 -0.00022 0.00000 -0.00042 -0.00042 2.04460 R9 2.60762 -0.00048 0.00000 -0.00098 -0.00095 2.60667 R10 2.05266 -0.00025 0.00000 -0.00054 -0.00054 2.05212 R11 2.66565 0.00083 0.00000 -0.00135 -0.00129 2.66436 R12 2.05934 -0.00001 0.00000 0.00021 0.00021 2.05955 R13 2.05924 0.00004 0.00000 0.00027 0.00027 2.05951 R14 2.60617 0.00043 0.00000 -0.00015 -0.00011 2.60606 R15 2.04387 0.00009 0.00000 0.00062 0.00062 2.04448 R16 2.05147 0.00005 0.00000 0.00035 0.00035 2.05182 A1 1.99439 -0.00002 0.00000 -0.00033 -0.00034 1.99404 A2 2.10465 0.00020 0.00000 0.00104 0.00104 2.10569 A3 1.56680 -0.00018 0.00000 0.00362 0.00378 1.57058 A4 2.11097 -0.00018 0.00000 -0.00006 -0.00002 2.11094 A5 1.56386 0.00024 0.00000 -0.00208 -0.00194 1.56191 A6 1.92103 -0.00004 0.00000 -0.00300 -0.00336 1.91766 A7 2.10472 -0.00008 0.00000 0.00070 0.00072 2.10543 A8 2.11139 0.00015 0.00000 -0.00121 -0.00117 2.11022 A9 1.91340 0.00016 0.00000 0.00524 0.00487 1.91826 A10 1.99234 -0.00001 0.00000 0.00025 0.00023 1.99257 A11 1.57742 0.00003 0.00000 -0.00440 -0.00425 1.57317 A12 1.56509 -0.00036 0.00000 -0.00057 -0.00041 1.56468 A13 1.78437 -0.00013 0.00000 -0.00197 -0.00189 1.78249 A14 1.74808 0.00013 0.00000 -0.00614 -0.00628 1.74180 A15 1.52067 -0.00008 0.00000 0.00265 0.00267 1.52334 A16 2.11239 -0.00009 0.00000 0.00064 0.00066 2.11305 A17 1.97758 0.00005 0.00000 0.00109 0.00108 1.97866 A18 2.12375 0.00008 0.00000 0.00066 0.00064 2.12438 A19 2.10806 -0.00015 0.00000 0.00039 0.00032 2.10838 A20 2.09626 0.00009 0.00000 -0.00034 -0.00031 2.09595 A21 2.06570 0.00004 0.00000 -0.00053 -0.00050 2.06519 A22 2.06510 0.00008 0.00000 -0.00019 -0.00017 2.06493 A23 2.10608 -0.00006 0.00000 0.00187 0.00180 2.10788 A24 2.09740 -0.00001 0.00000 -0.00117 -0.00114 2.09626 A25 1.73695 -0.00002 0.00000 0.00614 0.00598 1.74293 A26 1.78256 0.00003 0.00000 -0.00160 -0.00150 1.78106 A27 1.52883 -0.00010 0.00000 -0.00218 -0.00217 1.52666 A28 2.11405 -0.00006 0.00000 -0.00143 -0.00139 2.11266 A29 2.12397 0.00009 0.00000 0.00036 0.00035 2.12432 A30 1.97796 0.00000 0.00000 0.00000 -0.00001 1.97795 D1 0.03795 -0.00022 0.00000 -0.04014 -0.04014 -0.00219 D2 -2.67430 -0.00039 0.00000 -0.03947 -0.03957 -2.71387 D3 1.82957 -0.00012 0.00000 -0.04176 -0.04182 1.78775 D4 2.75495 -0.00025 0.00000 -0.03843 -0.03834 2.71660 D5 0.04270 -0.00041 0.00000 -0.03777 -0.03777 0.00493 D6 -1.73662 -0.00014 0.00000 -0.04006 -0.04002 -1.77665 D7 -1.74542 -0.00007 0.00000 -0.04318 -0.04314 -1.78856 D8 1.82551 -0.00023 0.00000 -0.04252 -0.04257 1.78295 D9 0.04619 0.00004 0.00000 -0.04481 -0.04482 0.00137 D10 0.91145 -0.00006 0.00000 0.03274 0.03274 0.94419 D11 -1.27164 0.00004 0.00000 0.03518 0.03514 -1.23650 D12 2.88775 -0.00004 0.00000 0.03435 0.03434 2.92209 D13 -1.08298 -0.00004 0.00000 0.03309 0.03311 -1.04987 D14 3.01712 0.00006 0.00000 0.03553 0.03551 3.05262 D15 0.89332 -0.00001 0.00000 0.03470 0.03471 0.92803 D16 3.05302 0.00007 0.00000 0.03474 0.03473 3.08775 D17 0.86994 0.00017 0.00000 0.03718 0.03713 0.90706 D18 -1.25386 0.00009 0.00000 0.03635 0.03633 -1.21753 D19 -0.94881 0.00004 0.00000 0.03934 0.03938 -0.90943 D20 -3.12876 0.00010 0.00000 0.03912 0.03914 -3.08962 D21 1.17606 0.00011 0.00000 0.03967 0.03968 1.21574 D22 1.19562 0.00000 0.00000 0.03946 0.03948 1.23510 D23 -0.98433 0.00006 0.00000 0.03924 0.03924 -0.94508 D24 -2.96269 0.00008 0.00000 0.03979 0.03979 -2.92291 D25 -3.09525 -0.00001 0.00000 0.03971 0.03972 -3.05553 D26 1.00799 0.00005 0.00000 0.03950 0.03949 1.04748 D27 -0.97038 0.00007 0.00000 0.04004 0.04003 -0.93035 D28 -1.04002 0.00009 0.00000 -0.00208 -0.00200 -1.04202 D29 1.92509 -0.00005 0.00000 -0.00534 -0.00529 1.91980 D30 -2.97810 0.00020 0.00000 0.00448 0.00453 -2.97357 D31 -0.01299 0.00007 0.00000 0.00122 0.00124 -0.01175 D32 0.58155 0.00009 0.00000 -0.00263 -0.00262 0.57893 D33 -2.73652 -0.00005 0.00000 -0.00588 -0.00591 -2.74243 D34 2.96836 -0.00001 0.00000 -0.00404 -0.00408 2.96429 D35 0.00924 -0.00004 0.00000 -0.00699 -0.00699 0.00225 D36 0.00023 0.00012 0.00000 -0.00085 -0.00086 -0.00063 D37 -2.95890 0.00009 0.00000 -0.00381 -0.00377 -2.96267 D38 1.04372 -0.00002 0.00000 -0.00326 -0.00335 1.04037 D39 2.97233 -0.00002 0.00000 -0.00147 -0.00154 2.97079 D40 -0.58066 0.00009 0.00000 -0.00458 -0.00459 -0.58525 D41 -1.91204 -0.00006 0.00000 -0.00638 -0.00643 -1.91846 D42 0.01657 -0.00006 0.00000 -0.00459 -0.00461 0.01196 D43 2.74677 0.00005 0.00000 -0.00770 -0.00767 2.73910 Item Value Threshold Converged? Maximum Force 0.000832 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.076484 0.001800 NO RMS Displacement 0.020884 0.001200 NO Predicted change in Energy=-5.367268D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.591326 -0.072022 -0.038736 2 1 0 -0.760232 -0.629440 -0.952397 3 1 0 -0.041858 -0.616336 0.719238 4 6 0 -0.620320 1.309157 -0.040885 5 1 0 -0.810417 1.855911 -0.956736 6 1 0 -0.090269 1.877798 0.713005 7 6 0 -2.401864 -0.828836 0.757149 8 1 0 -2.268914 -1.897097 0.648635 9 6 0 -3.307226 -0.141177 -0.023976 10 1 0 -3.945397 1.772703 -0.774270 11 6 0 -3.336189 1.268442 -0.024374 12 6 0 -2.458018 1.992432 0.754398 13 1 0 -3.895596 -0.670731 -0.773114 14 1 0 -2.076134 -0.449985 1.721319 15 1 0 -2.367355 3.064783 0.643313 16 1 0 -2.119558 1.630088 1.720350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083522 0.000000 3 H 1.082920 1.819505 0.000000 4 C 1.381485 2.146762 2.149401 0.000000 5 H 2.146544 2.485861 3.084084 1.083448 0.000000 6 H 2.148947 3.083611 2.494611 1.082893 1.818551 7 C 2.117604 2.378500 2.369856 2.895128 3.560614 8 H 2.572484 2.538972 2.570041 3.670608 4.334685 9 C 2.716821 2.754550 3.382421 3.053394 3.330534 10 H 3.897925 3.993406 4.814114 3.436403 3.141388 11 C 3.054722 3.331476 3.867553 2.716224 2.755712 12 C 2.894058 3.559471 3.555944 2.115768 2.379329 13 H 3.437436 3.140757 4.132962 3.896607 3.991988 14 H 2.333517 2.985390 2.273788 2.884325 3.753821 15 H 3.668653 4.333176 4.354806 2.569529 2.538815 16 H 2.885664 3.754572 3.219547 2.335093 2.988585 6 7 8 9 10 6 H 0.000000 7 C 3.559675 0.000000 8 H 4.358953 1.081958 0.000000 9 C 3.868878 1.379389 2.147965 0.000000 10 H 4.133406 3.390538 4.278164 2.152473 0.000000 11 C 3.383939 2.425349 3.407734 1.409916 1.089843 12 C 2.370884 2.821829 3.895560 2.424728 2.144156 13 H 4.814984 2.144281 2.484238 1.089870 2.443942 14 H 3.221635 1.085933 1.811614 2.158009 3.829159 15 H 2.568834 3.895435 4.962859 3.406877 2.483793 16 H 2.279061 2.655892 3.689433 2.755106 3.094699 11 12 13 14 15 11 C 0.000000 12 C 1.379070 0.000000 13 H 2.152659 3.390039 0.000000 14 H 2.754664 2.654463 3.095379 0.000000 15 H 2.147391 1.081894 4.277365 3.687886 0.000000 16 H 2.157555 1.085778 3.829549 2.080527 1.811012 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 -1.456296 0.693284 -0.253282 2 1 0 -1.291204 1.245810 -1.170604 3 1 0 -1.980164 1.250472 0.513412 4 6 0 -1.457906 -0.688200 -0.253870 5 1 0 -1.296098 -1.240046 -1.172100 6 1 0 -1.987059 -1.244127 0.510067 7 6 0 0.384266 1.410699 0.509536 8 1 0 0.273093 2.481521 0.401774 9 6 0 1.260309 0.702293 -0.286343 10 1 0 1.842681 -1.226082 -1.044865 11 6 0 1.258069 -0.707621 -0.285138 12 6 0 0.377936 -1.411122 0.510026 13 1 0 1.846975 1.217856 -1.046496 14 1 0 0.067252 1.040225 1.479846 15 1 0 0.261631 -2.481324 0.402159 16 1 0 0.064626 -1.040300 1.481232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3976216 3.8657078 2.4553679 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0431078496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise 1\MOsTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000196 -0.000100 0.008573 Ang= -0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112862792276 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0054 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 0.000252120 0.000281061 -0.000128562 2 1 0.000009165 0.000015621 0.000143601 3 1 -0.000032820 0.000062289 -0.000105257 4 6 0.000616362 -0.000322811 -0.000182316 5 1 -0.000124618 -0.000000080 0.000093110 6 1 -0.000176045 -0.000015531 0.000051770 7 6 -0.000208157 0.000106758 0.000336018 8 1 -0.000020731 0.000124904 -0.000078429 9 6 -0.000202983 -0.001755765 0.000097456 10 1 -0.000002899 0.000032939 -0.000051139 11 6 -0.000270653 0.001358420 -0.000406412 12 6 0.000019255 0.000239450 0.000595347 13 1 0.000020365 -0.000007772 -0.000046931 14 1 -0.000005398 -0.000119614 -0.000136902 15 1 -0.000034565 -0.000009138 -0.000063924 16 1 0.000161603 0.000009267 -0.000117429 ------------------------------------------------------------------- Cartesian Forces: Max 0.001755765 RMS 0.000372924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001460483 RMS 0.000186511 Search for a saddle point. Step number 6 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10115 0.00180 0.00716 0.00994 0.01079 Eigenvalues --- 0.01833 0.01903 0.02307 0.02998 0.03095 Eigenvalues --- 0.03212 0.03378 0.03802 0.04151 0.04606 Eigenvalues --- 0.04677 0.05032 0.05150 0.05471 0.06738 Eigenvalues --- 0.06929 0.07575 0.08981 0.10668 0.10731 Eigenvalues --- 0.11152 0.13332 0.13868 0.25717 0.25811 Eigenvalues --- 0.25855 0.25896 0.26379 0.26906 0.26977 Eigenvalues --- 0.27553 0.27891 0.28123 0.41461 0.44241 Eigenvalues --- 0.44351 0.66302 Eigenvectors required to have negative eigenvalues: R7 R4 D4 D2 D43 1 -0.57131 -0.55676 -0.18195 0.17916 -0.17336 D33 D32 D40 R3 R9 1 0.17249 0.16523 -0.16452 0.15849 0.13328 RFO step: Lambda0=3.026142392D-06 Lambda=-8.06739051D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115635 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04756 -0.00013 0.00000 -0.00026 -0.00026 2.04730 R2 2.04642 -0.00012 0.00000 -0.00020 -0.00020 2.04622 R3 2.61063 -0.00017 0.00000 0.00031 0.00031 2.61094 R4 4.00169 0.00039 0.00000 -0.00515 -0.00515 3.99654 R5 2.04742 -0.00006 0.00000 -0.00024 -0.00024 2.04718 R6 2.04637 -0.00006 0.00000 -0.00024 -0.00024 2.04613 R7 3.99822 0.00025 0.00000 -0.00100 -0.00100 3.99722 R8 2.04460 -0.00012 0.00000 -0.00003 -0.00003 2.04457 R9 2.60667 -0.00004 0.00000 0.00071 0.00071 2.60738 R10 2.05212 -0.00016 0.00000 -0.00065 -0.00065 2.05146 R11 2.66436 0.00146 0.00000 0.00177 0.00177 2.66613 R12 2.05955 0.00003 0.00000 -0.00034 -0.00034 2.05922 R13 2.05951 0.00005 0.00000 -0.00029 -0.00029 2.05922 R14 2.60606 0.00045 0.00000 0.00151 0.00151 2.60758 R15 2.04448 -0.00001 0.00000 -0.00004 -0.00004 2.04445 R16 2.05182 -0.00006 0.00000 -0.00038 -0.00038 2.05145 A1 1.99404 -0.00002 0.00000 -0.00092 -0.00092 1.99312 A2 2.10569 0.00008 0.00000 -0.00005 -0.00005 2.10564 A3 1.57058 -0.00009 0.00000 0.00127 0.00127 1.57185 A4 2.11094 -0.00007 0.00000 -0.00061 -0.00061 2.11033 A5 1.56191 0.00000 0.00000 0.00199 0.00199 1.56390 A6 1.91766 0.00011 0.00000 0.00058 0.00058 1.91824 A7 2.10543 0.00004 0.00000 0.00020 0.00020 2.10563 A8 2.11022 0.00000 0.00000 0.00006 0.00006 2.11028 A9 1.91826 0.00011 0.00000 -0.00062 -0.00062 1.91765 A10 1.99257 0.00000 0.00000 0.00080 0.00080 1.99337 A11 1.57317 -0.00010 0.00000 -0.00096 -0.00096 1.57221 A12 1.56468 -0.00013 0.00000 -0.00091 -0.00091 1.56377 A13 1.78249 0.00000 0.00000 -0.00073 -0.00073 1.78176 A14 1.74180 0.00012 0.00000 0.00204 0.00204 1.74385 A15 1.52334 -0.00011 0.00000 0.00211 0.00210 1.52544 A16 2.11305 -0.00013 0.00000 -0.00195 -0.00195 2.11111 A17 1.97866 0.00001 0.00000 -0.00037 -0.00037 1.97828 A18 2.12438 0.00012 0.00000 0.00107 0.00106 2.12544 A19 2.10838 -0.00019 0.00000 -0.00130 -0.00130 2.10708 A20 2.09595 0.00009 0.00000 0.00073 0.00073 2.09668 A21 2.06519 0.00008 0.00000 0.00022 0.00021 2.06541 A22 2.06493 0.00010 0.00000 0.00065 0.00065 2.06558 A23 2.10788 -0.00017 0.00000 -0.00086 -0.00086 2.10702 A24 2.09626 0.00007 0.00000 0.00039 0.00039 2.09664 A25 1.74293 0.00004 0.00000 0.00063 0.00063 1.74357 A26 1.78106 0.00003 0.00000 0.00064 0.00064 1.78170 A27 1.52666 -0.00016 0.00000 -0.00158 -0.00157 1.52508 A28 2.11266 -0.00009 0.00000 -0.00130 -0.00130 2.11136 A29 2.12432 0.00010 0.00000 0.00061 0.00061 2.12493 A30 1.97795 0.00002 0.00000 0.00085 0.00085 1.97880 D1 -0.00219 0.00006 0.00000 0.00234 0.00234 0.00015 D2 -2.71387 -0.00006 0.00000 -0.00075 -0.00075 -2.71462 D3 1.78775 0.00004 0.00000 0.00080 0.00080 1.78854 D4 2.71660 0.00004 0.00000 -0.00227 -0.00226 2.71434 D5 0.00493 -0.00009 0.00000 -0.00535 -0.00535 -0.00042 D6 -1.77665 0.00001 0.00000 -0.00380 -0.00380 -1.78045 D7 -1.78856 0.00007 0.00000 0.00035 0.00035 -1.78821 D8 1.78295 -0.00005 0.00000 -0.00273 -0.00273 1.78021 D9 0.00137 0.00004 0.00000 -0.00119 -0.00119 0.00018 D10 0.94419 -0.00003 0.00000 -0.00076 -0.00076 0.94343 D11 -1.23650 0.00007 0.00000 0.00083 0.00083 -1.23567 D12 2.92209 -0.00004 0.00000 -0.00072 -0.00073 2.92137 D13 -1.04987 -0.00001 0.00000 0.00018 0.00018 -1.04969 D14 3.05262 0.00009 0.00000 0.00177 0.00177 3.05439 D15 0.92803 -0.00002 0.00000 0.00022 0.00022 0.92824 D16 3.08775 0.00004 0.00000 -0.00013 -0.00013 3.08762 D17 0.90706 0.00014 0.00000 0.00146 0.00146 0.90852 D18 -1.21753 0.00003 0.00000 -0.00009 -0.00010 -1.21763 D19 -0.90943 -0.00008 0.00000 0.00049 0.00049 -0.90894 D20 -3.08962 -0.00001 0.00000 0.00142 0.00142 -3.08819 D21 1.21574 0.00000 0.00000 0.00086 0.00086 1.21661 D22 1.23510 -0.00005 0.00000 0.00014 0.00014 1.23524 D23 -0.94508 0.00002 0.00000 0.00108 0.00108 -0.94400 D24 -2.92291 0.00003 0.00000 0.00052 0.00052 -2.92239 D25 -3.05553 -0.00005 0.00000 0.00095 0.00095 -3.05457 D26 1.04748 0.00002 0.00000 0.00189 0.00189 1.04936 D27 -0.93035 0.00003 0.00000 0.00133 0.00133 -0.92902 D28 -1.04202 0.00013 0.00000 0.00170 0.00170 -1.04032 D29 1.91980 0.00003 0.00000 -0.00060 -0.00060 1.91920 D30 -2.97357 0.00010 0.00000 0.00196 0.00196 -2.97161 D31 -0.01175 0.00000 0.00000 -0.00034 -0.00034 -0.01209 D32 0.57893 0.00010 0.00000 0.00572 0.00572 0.58465 D33 -2.74243 0.00000 0.00000 0.00342 0.00342 -2.73901 D34 2.96429 -0.00005 0.00000 -0.00171 -0.00170 2.96258 D35 0.00225 -0.00002 0.00000 -0.00286 -0.00286 -0.00061 D36 -0.00063 0.00004 0.00000 0.00050 0.00050 -0.00013 D37 -2.96267 0.00008 0.00000 -0.00066 -0.00066 -2.96333 D38 1.04037 -0.00008 0.00000 0.00082 0.00082 1.04119 D39 2.97079 -0.00004 0.00000 0.00152 0.00152 2.97231 D40 -0.58525 0.00007 0.00000 0.00218 0.00218 -0.58307 D41 -1.91846 -0.00004 0.00000 -0.00038 -0.00038 -1.91885 D42 0.01196 -0.00001 0.00000 0.00032 0.00032 0.01228 D43 2.73910 0.00010 0.00000 0.00098 0.00098 2.74008 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000187 0.000300 YES Maximum Displacement 0.003738 0.001800 NO RMS Displacement 0.001156 0.001200 YES Predicted change in Energy=-2.520432D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592425 -0.072364 -0.038315 2 1 0 -0.760492 -0.629256 -0.952291 3 1 0 -0.041057 -0.616741 0.718079 4 6 0 -0.620004 1.309007 -0.040150 5 1 0 -0.810240 1.856268 -0.955517 6 1 0 -0.091172 1.876888 0.714983 7 6 0 -2.400636 -0.827664 0.757043 8 1 0 -2.267617 -1.895800 0.647540 9 6 0 -3.308362 -0.141755 -0.023541 10 1 0 -3.945742 1.773154 -0.775098 11 6 0 -3.336613 1.268814 -0.025411 12 6 0 -2.457501 1.992568 0.753938 13 1 0 -3.896926 -0.671905 -0.771844 14 1 0 -2.076252 -0.450399 1.721899 15 1 0 -2.367516 3.064904 0.642357 16 1 0 -2.118119 1.629970 1.719247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083387 0.000000 3 H 1.082814 1.818758 0.000000 4 C 1.381648 2.146766 2.149092 0.000000 5 H 2.146701 2.486025 3.083560 1.083319 0.000000 6 H 2.149022 3.083594 2.494135 1.082764 1.818806 7 C 2.114876 2.377238 2.369307 2.893360 3.558892 8 H 2.569355 2.536734 2.568761 3.668560 4.332638 9 C 2.716864 2.755336 3.383917 3.054874 3.331859 10 H 3.897887 3.993594 4.815365 3.437458 3.141788 11 C 3.054422 3.331392 3.868951 2.716946 2.755496 12 C 2.893116 3.558794 3.556540 2.115236 2.377873 13 H 3.437622 3.141910 4.134083 3.898411 3.994124 14 H 2.333025 2.985717 2.275377 2.884611 3.753938 15 H 3.668339 4.332695 4.355761 2.569589 2.537540 16 H 2.883524 3.752915 3.219353 2.332990 2.985987 6 7 8 9 10 6 H 0.000000 7 C 3.556683 0.000000 8 H 4.355988 1.081942 0.000000 9 C 3.869192 1.379764 2.147131 0.000000 10 H 4.133862 3.391027 4.277993 2.153595 0.000000 11 C 3.383907 2.425594 3.407403 1.410853 1.089692 12 C 2.369475 2.820807 3.894455 2.425649 2.144984 13 H 4.815679 2.144911 2.483388 1.089690 2.445548 14 H 3.220355 1.085588 1.811091 2.158684 3.830689 15 H 2.568734 3.894398 4.961712 3.407532 2.483666 16 H 2.275528 2.654358 3.688083 2.755540 3.095556 11 12 13 14 15 11 C 0.000000 12 C 1.379871 0.000000 13 H 2.153486 3.391072 0.000000 14 H 2.756319 2.655256 3.095590 0.000000 15 H 2.147325 1.081874 4.278177 3.688848 0.000000 16 H 2.158470 1.085578 3.829924 2.080791 1.811333 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 -1.455915 0.691898 -0.253882 2 1 0 -1.291738 1.244063 -1.171426 3 1 0 -1.982886 1.248600 0.510886 4 6 0 -1.457270 -0.689749 -0.254052 5 1 0 -1.294052 -1.241961 -1.171659 6 1 0 -1.985001 -1.245534 0.510789 7 6 0 0.380910 1.410113 0.509626 8 1 0 0.268427 2.480669 0.400741 9 6 0 1.260741 0.704419 -0.285133 10 1 0 1.845108 -1.224309 -1.044405 11 6 0 1.259445 -0.706433 -0.285305 12 6 0 0.378710 -1.410693 0.509910 13 1 0 1.847509 1.221238 -1.044097 14 1 0 0.065091 1.040869 1.480409 15 1 0 0.264438 -2.481042 0.401521 16 1 0 0.063383 -1.039921 1.480259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987839 3.8659706 2.4555415 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0450881707 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise 1\MOsTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 0.000296 -0.000574 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860333147 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0054 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 0.000067255 -0.000072006 -0.000044905 2 1 -0.000000474 0.000004519 0.000018593 3 1 -0.000013862 0.000012775 0.000003928 4 6 0.000014815 0.000009635 -0.000003693 5 1 -0.000014302 0.000020750 0.000009373 6 1 0.000001405 0.000009088 0.000006385 7 6 -0.000059414 -0.000010256 0.000050657 8 1 0.000009775 0.000010457 -0.000017633 9 6 0.000026398 -0.000262059 0.000002004 10 1 0.000004823 -0.000004104 -0.000005882 11 6 0.000046661 0.000371956 0.000115608 12 6 -0.000107126 -0.000125688 -0.000060369 13 1 0.000006828 -0.000008076 -0.000015071 14 1 0.000004326 0.000024037 -0.000035452 15 1 0.000010129 -0.000005283 -0.000017141 16 1 0.000002761 0.000024254 -0.000006403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371956 RMS 0.000076085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000250575 RMS 0.000033983 Search for a saddle point. Step number 7 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09605 0.00145 0.00707 0.01081 0.01118 Eigenvalues --- 0.01890 0.01924 0.02315 0.02985 0.03086 Eigenvalues --- 0.03227 0.03381 0.03798 0.04202 0.04608 Eigenvalues --- 0.04697 0.05032 0.05148 0.05494 0.06729 Eigenvalues --- 0.06946 0.07568 0.08954 0.10634 0.10731 Eigenvalues --- 0.11143 0.13334 0.13673 0.25717 0.25811 Eigenvalues --- 0.25855 0.25896 0.26380 0.26911 0.26980 Eigenvalues --- 0.27561 0.27891 0.28118 0.41261 0.44261 Eigenvalues --- 0.44495 0.65641 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D43 D40 1 -0.57877 -0.54540 0.18766 -0.18324 -0.18023 D4 D33 R3 D32 R9 1 -0.17500 0.16665 0.16033 0.15195 0.13215 RFO step: Lambda0=6.251251004D-08 Lambda=-3.95951782D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069545 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04730 -0.00002 0.00000 -0.00010 -0.00010 2.04720 R2 2.04622 -0.00001 0.00000 -0.00001 -0.00001 2.04621 R3 2.61094 0.00005 0.00000 0.00025 0.00025 2.61118 R4 3.99654 0.00003 0.00000 -0.00101 -0.00101 3.99553 R5 2.04718 0.00001 0.00000 0.00000 0.00000 2.04718 R6 2.04613 0.00001 0.00000 0.00004 0.00004 2.04617 R7 3.99722 0.00002 0.00000 -0.00019 -0.00019 3.99703 R8 2.04457 -0.00001 0.00000 -0.00002 -0.00002 2.04455 R9 2.60738 -0.00003 0.00000 0.00002 0.00002 2.60739 R10 2.05146 -0.00002 0.00000 -0.00006 -0.00006 2.05141 R11 2.66613 0.00025 0.00000 0.00044 0.00044 2.66657 R12 2.05922 0.00001 0.00000 -0.00004 -0.00004 2.05917 R13 2.05922 0.00000 0.00000 -0.00002 -0.00002 2.05919 R14 2.60758 -0.00015 0.00000 -0.00037 -0.00037 2.60721 R15 2.04445 0.00000 0.00000 0.00011 0.00011 2.04455 R16 2.05145 -0.00001 0.00000 -0.00007 -0.00007 2.05138 A1 1.99312 0.00000 0.00000 0.00007 0.00007 1.99319 A2 2.10564 0.00001 0.00000 0.00003 0.00003 2.10567 A3 1.57185 0.00001 0.00000 0.00073 0.00073 1.57258 A4 2.11033 -0.00001 0.00000 -0.00027 -0.00027 2.11006 A5 1.56390 0.00001 0.00000 0.00012 0.00012 1.56402 A6 1.91824 -0.00002 0.00000 -0.00037 -0.00037 1.91787 A7 2.10563 0.00002 0.00000 0.00021 0.00021 2.10583 A8 2.11028 -0.00001 0.00000 -0.00013 -0.00013 2.11015 A9 1.91765 0.00002 0.00000 0.00028 0.00028 1.91792 A10 1.99337 -0.00001 0.00000 -0.00004 -0.00004 1.99333 A11 1.57221 -0.00002 0.00000 -0.00058 -0.00058 1.57163 A12 1.56377 -0.00001 0.00000 0.00018 0.00018 1.56395 A13 1.78176 -0.00002 0.00000 -0.00028 -0.00028 1.78148 A14 1.74385 0.00002 0.00000 0.00019 0.00019 1.74403 A15 1.52544 -0.00002 0.00000 0.00009 0.00010 1.52554 A16 2.11111 0.00000 0.00000 -0.00005 -0.00005 2.11106 A17 1.97828 0.00001 0.00000 0.00032 0.00032 1.97860 A18 2.12544 -0.00001 0.00000 -0.00028 -0.00028 2.12516 A19 2.10708 -0.00003 0.00000 -0.00026 -0.00026 2.10682 A20 2.09668 0.00001 0.00000 0.00016 0.00016 2.09684 A21 2.06541 0.00002 0.00000 0.00007 0.00007 2.06548 A22 2.06558 0.00000 0.00000 -0.00019 -0.00019 2.06538 A23 2.10702 -0.00002 0.00000 -0.00009 -0.00009 2.10693 A24 2.09664 0.00001 0.00000 0.00020 0.00020 2.09685 A25 1.74357 0.00003 0.00000 0.00043 0.00043 1.74400 A26 1.78170 -0.00001 0.00000 -0.00038 -0.00038 1.78132 A27 1.52508 -0.00001 0.00000 0.00004 0.00004 1.52512 A28 2.11136 -0.00002 0.00000 -0.00031 -0.00031 2.11105 A29 2.12493 0.00002 0.00000 0.00051 0.00051 2.12544 A30 1.97880 0.00000 0.00000 -0.00022 -0.00022 1.97858 D1 0.00015 0.00000 0.00000 -0.00024 -0.00024 -0.00010 D2 -2.71462 -0.00001 0.00000 -0.00033 -0.00033 -2.71494 D3 1.78854 -0.00001 0.00000 -0.00069 -0.00069 1.78786 D4 2.71434 0.00001 0.00000 -0.00068 -0.00068 2.71366 D5 -0.00042 0.00001 0.00000 -0.00076 -0.00076 -0.00118 D6 -1.78045 0.00001 0.00000 -0.00112 -0.00112 -1.78157 D7 -1.78821 0.00000 0.00000 -0.00092 -0.00092 -1.78913 D8 1.78021 0.00000 0.00000 -0.00100 -0.00100 1.77921 D9 0.00018 -0.00001 0.00000 -0.00136 -0.00136 -0.00118 D10 0.94343 0.00000 0.00000 0.00093 0.00093 0.94436 D11 -1.23567 -0.00001 0.00000 0.00101 0.00101 -1.23466 D12 2.92137 0.00001 0.00000 0.00127 0.00127 2.92264 D13 -1.04969 -0.00001 0.00000 0.00086 0.00086 -1.04883 D14 3.05439 -0.00001 0.00000 0.00094 0.00094 3.05534 D15 0.92824 0.00000 0.00000 0.00120 0.00120 0.92945 D16 3.08762 0.00000 0.00000 0.00119 0.00119 3.08881 D17 0.90852 0.00000 0.00000 0.00127 0.00127 0.90979 D18 -1.21763 0.00001 0.00000 0.00152 0.00152 -1.21611 D19 -0.90894 -0.00002 0.00000 0.00117 0.00117 -0.90777 D20 -3.08819 -0.00001 0.00000 0.00149 0.00149 -3.08670 D21 1.21661 0.00000 0.00000 0.00172 0.00172 1.21833 D22 1.23524 -0.00001 0.00000 0.00121 0.00121 1.23646 D23 -0.94400 0.00001 0.00000 0.00153 0.00153 -0.94248 D24 -2.92239 0.00001 0.00000 0.00176 0.00176 -2.92063 D25 -3.05457 -0.00001 0.00000 0.00118 0.00118 -3.05340 D26 1.04936 0.00000 0.00000 0.00149 0.00149 1.05085 D27 -0.92902 0.00001 0.00000 0.00173 0.00173 -0.92730 D28 -1.04032 0.00000 0.00000 -0.00052 -0.00052 -1.04084 D29 1.91920 -0.00001 0.00000 -0.00069 -0.00069 1.91852 D30 -2.97161 0.00001 0.00000 -0.00030 -0.00030 -2.97191 D31 -0.01209 0.00000 0.00000 -0.00046 -0.00046 -0.01255 D32 0.58465 -0.00001 0.00000 -0.00035 -0.00035 0.58430 D33 -2.73901 -0.00002 0.00000 -0.00051 -0.00051 -2.73952 D34 2.96258 -0.00001 0.00000 -0.00025 -0.00025 2.96234 D35 -0.00061 0.00000 0.00000 0.00028 0.00027 -0.00034 D36 -0.00013 -0.00001 0.00000 -0.00010 -0.00010 -0.00023 D37 -2.96333 0.00001 0.00000 0.00042 0.00042 -2.96291 D38 1.04119 -0.00001 0.00000 -0.00070 -0.00070 1.04049 D39 2.97231 -0.00002 0.00000 -0.00099 -0.00099 2.97132 D40 -0.58307 -0.00002 0.00000 -0.00112 -0.00112 -0.58419 D41 -1.91885 0.00000 0.00000 -0.00012 -0.00012 -1.91897 D42 0.01228 0.00000 0.00000 -0.00042 -0.00042 0.01186 D43 2.74008 0.00000 0.00000 -0.00054 -0.00054 2.73954 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002374 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-1.667168D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592689 -0.072763 -0.038775 2 1 0 -0.760847 -0.628937 -0.953107 3 1 0 -0.041012 -0.617550 0.717088 4 6 0 -0.620023 1.308745 -0.039570 5 1 0 -0.809924 1.856926 -0.954459 6 1 0 -0.091279 1.875847 0.716240 7 6 0 -2.400300 -0.827396 0.757160 8 1 0 -2.267122 -1.895532 0.647959 9 6 0 -3.308370 -0.141942 -0.023440 10 1 0 -3.946051 1.772908 -0.775117 11 6 0 -3.336884 1.268857 -0.025284 12 6 0 -2.457680 1.992549 0.753671 13 1 0 -3.896769 -0.672243 -0.771735 14 1 0 -2.075904 -0.449471 1.721720 15 1 0 -2.367431 3.064832 0.641255 16 1 0 -2.118388 1.630860 1.719312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083333 0.000000 3 H 1.082806 1.818749 0.000000 4 C 1.381779 2.146857 2.149046 0.000000 5 H 2.146944 2.486348 3.083558 1.083322 0.000000 6 H 2.149079 3.083665 2.493904 1.082785 1.818802 7 C 2.114342 2.377437 2.368941 2.892622 3.558725 8 H 2.568622 2.537034 2.567798 3.667836 4.332679 9 C 2.716606 2.755235 3.383817 3.054826 3.332342 10 H 3.897915 3.993252 4.815630 3.437868 3.142374 11 C 3.054626 3.331433 3.869422 2.717191 2.755852 12 C 2.893385 3.558725 3.557280 2.115137 2.377226 13 H 3.437085 3.141461 4.133576 3.898389 3.994834 14 H 2.332633 2.986015 2.275593 2.883237 3.752880 15 H 3.668331 4.332093 4.356365 2.569202 2.535974 16 H 2.884608 3.753855 3.221071 2.332921 2.985337 6 7 8 9 10 6 H 0.000000 7 C 3.555387 0.000000 8 H 4.354567 1.081931 0.000000 9 C 3.868886 1.379774 2.147103 0.000000 10 H 4.134490 3.390988 4.278013 2.153672 0.000000 11 C 3.384117 2.425631 3.407492 1.411088 1.089679 12 C 2.369573 2.820531 3.894183 2.425619 2.144920 13 H 4.815453 2.144997 2.483488 1.089668 2.445649 14 H 3.218203 1.085558 1.811248 2.158502 3.830223 15 H 2.569081 3.894092 4.961383 3.407431 2.483388 16 H 2.274938 2.654852 3.688545 2.756098 3.095594 11 12 13 14 15 11 C 0.000000 12 C 1.379674 0.000000 13 H 2.153724 3.391011 0.000000 14 H 2.755857 2.654493 3.095560 0.000000 15 H 2.147007 1.081931 4.277983 3.688187 0.000000 16 H 2.158563 1.085541 3.830436 2.080767 1.811216 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 -1.457392 0.688660 -0.254351 2 1 0 -1.294464 1.240629 -1.172172 3 1 0 -1.986089 1.244370 0.509936 4 6 0 -1.455558 -0.693117 -0.253659 5 1 0 -1.291271 -1.245717 -1.170844 6 1 0 -1.981837 -1.249530 0.511756 7 6 0 0.377008 1.410663 0.509933 8 1 0 0.261728 2.480955 0.401486 9 6 0 1.258976 0.707702 -0.284897 10 1 0 1.848453 -1.219420 -1.044516 11 6 0 1.261431 -0.703384 -0.285232 12 6 0 0.382304 -1.409863 0.509454 13 1 0 1.844338 1.226225 -1.043752 14 1 0 0.062027 1.039852 1.480357 15 1 0 0.270410 -2.480420 0.400087 16 1 0 0.066090 -1.040911 1.480167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991506 3.8662377 2.4556404 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0471551668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise 1\MOsTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000071 0.000035 -0.001235 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860219051 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0054 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 0.000026872 0.000037314 -0.000002820 2 1 -0.000004157 -0.000002531 -0.000000765 3 1 -0.000006171 -0.000002358 0.000005369 4 6 -0.000013481 -0.000025829 -0.000001602 5 1 0.000001630 -0.000004787 0.000001869 6 1 0.000006522 -0.000000667 -0.000006842 7 6 -0.000011808 -0.000008770 0.000006866 8 1 0.000008029 0.000001674 -0.000003134 9 6 -0.000004103 -0.000024098 -0.000003342 10 1 -0.000001493 0.000002399 -0.000002697 11 6 -0.000044683 -0.000015469 -0.000035014 12 6 0.000043143 0.000053658 0.000032485 13 1 -0.000000501 0.000000699 -0.000001096 14 1 0.000000091 -0.000001760 0.000006807 15 1 0.000002378 0.000001618 0.000007345 16 1 -0.000002270 -0.000011095 -0.000003429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053658 RMS 0.000016873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065714 RMS 0.000008860 Search for a saddle point. Step number 8 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09562 0.00181 0.00750 0.01069 0.01148 Eigenvalues --- 0.01918 0.01957 0.02326 0.02980 0.03085 Eigenvalues --- 0.03241 0.03384 0.03796 0.04233 0.04610 Eigenvalues --- 0.04715 0.05041 0.05148 0.05504 0.06729 Eigenvalues --- 0.06960 0.07576 0.08956 0.10605 0.10732 Eigenvalues --- 0.11126 0.13334 0.13612 0.25716 0.25811 Eigenvalues --- 0.25854 0.25896 0.26381 0.26911 0.26983 Eigenvalues --- 0.27561 0.27892 0.28117 0.41167 0.44267 Eigenvalues --- 0.44585 0.65381 Eigenvectors required to have negative eigenvalues: R7 R4 D2 D43 D40 1 -0.57228 -0.54715 0.18896 -0.18460 -0.18036 D4 D33 R3 D32 R9 1 -0.17537 0.17094 0.15849 0.15439 0.13308 RFO step: Lambda0=2.053354639D-10 Lambda=-5.83423129D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038188 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04720 0.00000 0.00000 0.00000 0.00000 2.04721 R2 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R3 2.61118 -0.00002 0.00000 -0.00004 -0.00004 2.61114 R4 3.99553 0.00001 0.00000 0.00070 0.00070 3.99622 R5 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R6 2.04617 0.00000 0.00000 0.00002 0.00002 2.04618 R7 3.99703 0.00001 0.00000 -0.00060 -0.00060 3.99643 R8 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R9 2.60739 0.00001 0.00000 -0.00001 -0.00001 2.60738 R10 2.05141 0.00001 0.00000 0.00000 0.00000 2.05141 R11 2.66657 0.00002 0.00000 -0.00002 -0.00002 2.66655 R12 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R13 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R14 2.60721 0.00007 0.00000 0.00015 0.00015 2.60736 R15 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R16 2.05138 0.00000 0.00000 0.00003 0.00003 2.05141 A1 1.99319 0.00000 0.00000 0.00004 0.00004 1.99323 A2 2.10567 0.00000 0.00000 0.00003 0.00003 2.10570 A3 1.57258 -0.00001 0.00000 -0.00037 -0.00037 1.57220 A4 2.11006 0.00000 0.00000 0.00009 0.00009 2.11015 A5 1.56402 0.00000 0.00000 -0.00005 -0.00005 1.56397 A6 1.91787 0.00001 0.00000 0.00003 0.00003 1.91790 A7 2.10583 0.00000 0.00000 -0.00009 -0.00009 2.10574 A8 2.11015 0.00000 0.00000 -0.00001 -0.00001 2.11014 A9 1.91792 0.00001 0.00000 -0.00003 -0.00003 1.91790 A10 1.99333 0.00000 0.00000 -0.00005 -0.00005 1.99327 A11 1.57163 0.00000 0.00000 0.00034 0.00034 1.57197 A12 1.56395 0.00000 0.00000 0.00007 0.00007 1.56402 A13 1.78148 0.00000 0.00000 0.00000 0.00000 1.78148 A14 1.74403 0.00000 0.00000 -0.00008 -0.00008 1.74396 A15 1.52554 0.00000 0.00000 -0.00017 -0.00017 1.52536 A16 2.11106 0.00000 0.00000 0.00005 0.00005 2.11111 A17 1.97860 0.00000 0.00000 -0.00002 -0.00002 1.97859 A18 2.12516 0.00000 0.00000 0.00006 0.00006 2.12523 A19 2.10682 0.00000 0.00000 0.00003 0.00003 2.10686 A20 2.09684 0.00000 0.00000 0.00000 0.00000 2.09684 A21 2.06548 0.00000 0.00000 -0.00002 -0.00002 2.06546 A22 2.06538 0.00000 0.00000 0.00006 0.00006 2.06544 A23 2.10693 -0.00001 0.00000 -0.00005 -0.00005 2.10688 A24 2.09685 0.00000 0.00000 -0.00001 -0.00001 2.09684 A25 1.74400 -0.00001 0.00000 0.00000 0.00000 1.74400 A26 1.78132 0.00001 0.00000 0.00010 0.00010 1.78142 A27 1.52512 0.00000 0.00000 0.00017 0.00017 1.52529 A28 2.11105 0.00001 0.00000 0.00006 0.00006 2.11111 A29 2.12544 -0.00001 0.00000 -0.00019 -0.00019 2.12525 A30 1.97858 0.00000 0.00000 0.00002 0.00002 1.97859 D1 -0.00010 0.00000 0.00000 -0.00002 -0.00002 -0.00012 D2 -2.71494 0.00000 0.00000 0.00041 0.00041 -2.71454 D3 1.78786 0.00000 0.00000 0.00034 0.00034 1.78820 D4 2.71366 0.00000 0.00000 0.00041 0.00041 2.71407 D5 -0.00118 0.00001 0.00000 0.00084 0.00084 -0.00034 D6 -1.78157 0.00001 0.00000 0.00078 0.00078 -1.78079 D7 -1.78913 0.00000 0.00000 0.00041 0.00041 -1.78872 D8 1.77921 0.00001 0.00000 0.00084 0.00084 1.78005 D9 -0.00118 0.00001 0.00000 0.00078 0.00078 -0.00040 D10 0.94436 0.00000 0.00000 -0.00050 -0.00050 0.94386 D11 -1.23466 0.00000 0.00000 -0.00052 -0.00052 -1.23518 D12 2.92264 0.00000 0.00000 -0.00055 -0.00055 2.92208 D13 -1.04883 0.00000 0.00000 -0.00054 -0.00054 -1.04937 D14 3.05534 0.00000 0.00000 -0.00056 -0.00056 3.05477 D15 0.92945 0.00000 0.00000 -0.00059 -0.00059 0.92885 D16 3.08881 0.00000 0.00000 -0.00062 -0.00062 3.08819 D17 0.90979 0.00000 0.00000 -0.00064 -0.00064 0.90914 D18 -1.21611 0.00000 0.00000 -0.00067 -0.00067 -1.21678 D19 -0.90777 0.00000 0.00000 -0.00071 -0.00071 -0.90848 D20 -3.08670 -0.00001 0.00000 -0.00081 -0.00081 -3.08752 D21 1.21833 -0.00001 0.00000 -0.00087 -0.00087 1.21746 D22 1.23646 0.00000 0.00000 -0.00067 -0.00067 1.23578 D23 -0.94248 0.00000 0.00000 -0.00077 -0.00077 -0.94325 D24 -2.92063 0.00000 0.00000 -0.00083 -0.00083 -2.92146 D25 -3.05340 0.00000 0.00000 -0.00073 -0.00073 -3.05413 D26 1.05085 0.00000 0.00000 -0.00083 -0.00083 1.05002 D27 -0.92730 0.00000 0.00000 -0.00089 -0.00089 -0.92819 D28 -1.04084 0.00000 0.00000 0.00016 0.00016 -1.04068 D29 1.91852 0.00000 0.00000 0.00022 0.00022 1.91874 D30 -2.97191 0.00001 0.00000 0.00020 0.00020 -2.97171 D31 -0.01255 0.00001 0.00000 0.00025 0.00025 -0.01230 D32 0.58430 0.00000 0.00000 -0.00008 -0.00008 0.58422 D33 -2.73952 0.00000 0.00000 -0.00002 -0.00002 -2.73955 D34 2.96234 0.00000 0.00000 0.00017 0.00017 2.96250 D35 -0.00034 0.00000 0.00000 0.00017 0.00017 -0.00017 D36 -0.00023 0.00000 0.00000 0.00011 0.00011 -0.00012 D37 -2.96291 0.00001 0.00000 0.00012 0.00012 -2.96279 D38 1.04049 -0.00001 0.00000 0.00023 0.00023 1.04072 D39 2.97132 0.00000 0.00000 0.00038 0.00038 2.97170 D40 -0.58419 0.00000 0.00000 0.00006 0.00006 -0.58413 D41 -1.91897 0.00000 0.00000 0.00023 0.00023 -1.91874 D42 0.01186 0.00000 0.00000 0.00038 0.00038 0.01224 D43 2.73954 0.00000 0.00000 0.00006 0.00006 2.73960 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001332 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-2.906871D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3818 -DE/DX = 0.0 ! ! R4 R(1,7) 2.1143 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0833 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,12) 2.1151 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3798 -DE/DX = 0.0 ! ! R10 R(7,14) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4111 -DE/DX = 0.0 ! ! R12 R(9,13) 1.0897 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3797 -DE/DX = 0.0001 ! ! R15 R(12,15) 1.0819 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2015 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6461 -DE/DX = 0.0 ! ! A3 A(2,1,7) 90.102 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.8977 -DE/DX = 0.0 ! ! A5 A(3,1,7) 89.6117 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.8858 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.6554 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.9026 -DE/DX = 0.0 ! ! A9 A(1,4,12) 109.889 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.2093 -DE/DX = 0.0 ! ! A11 A(5,4,12) 90.0477 -DE/DX = 0.0 ! ! A12 A(6,4,12) 89.6078 -DE/DX = 0.0 ! ! A13 A(1,7,8) 102.0714 -DE/DX = 0.0 ! ! A14 A(1,7,9) 99.9258 -DE/DX = 0.0 ! ! A15 A(1,7,14) 87.4067 -DE/DX = 0.0 ! ! A16 A(8,7,9) 120.9548 -DE/DX = 0.0 ! ! A17 A(8,7,14) 113.3657 -DE/DX = 0.0 ! ! A18 A(9,7,14) 121.7628 -DE/DX = 0.0 ! ! A19 A(7,9,11) 120.712 -DE/DX = 0.0 ! ! A20 A(7,9,13) 120.1401 -DE/DX = 0.0 ! ! A21 A(11,9,13) 118.3433 -DE/DX = 0.0 ! ! A22 A(9,11,10) 118.3378 -DE/DX = 0.0 ! ! A23 A(9,11,12) 120.7182 -DE/DX = 0.0 ! ! A24 A(10,11,12) 120.1404 -DE/DX = 0.0 ! ! A25 A(4,12,11) 99.9237 -DE/DX = 0.0 ! ! A26 A(4,12,15) 102.0619 -DE/DX = 0.0 ! ! A27 A(4,12,16) 87.3829 -DE/DX = 0.0 ! ! A28 A(11,12,15) 120.9543 -DE/DX = 0.0 ! ! A29 A(11,12,16) 121.7788 -DE/DX = 0.0 ! ! A30 A(15,12,16) 113.364 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0056 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -155.5548 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) 102.4366 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 155.4813 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -0.0678 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -102.0764 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -102.5098 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 101.9411 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) -0.0675 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 54.1079 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -70.7407 -DE/DX = 0.0 ! ! D12 D(2,1,7,14) 167.4547 -DE/DX = 0.0 ! ! D13 D(3,1,7,8) -60.0935 -DE/DX = 0.0 ! ! D14 D(3,1,7,9) 175.058 -DE/DX = 0.0 ! ! D15 D(3,1,7,14) 53.2533 -DE/DX = 0.0 ! ! D16 D(4,1,7,8) 176.9755 -DE/DX = 0.0 ! ! D17 D(4,1,7,9) 52.1269 -DE/DX = 0.0 ! ! D18 D(4,1,7,14) -69.6777 -DE/DX = 0.0 ! ! D19 D(1,4,12,11) -52.0114 -DE/DX = 0.0 ! ! D20 D(1,4,12,15) -176.8551 -DE/DX = 0.0 ! ! D21 D(1,4,12,16) 69.8052 -DE/DX = 0.0 ! ! D22 D(5,4,12,11) 70.8437 -DE/DX = 0.0 ! ! D23 D(5,4,12,15) -54.0 -DE/DX = 0.0 ! ! D24 D(5,4,12,16) -167.3397 -DE/DX = 0.0 ! ! D25 D(6,4,12,11) -174.9467 -DE/DX = 0.0 ! ! D26 D(6,4,12,15) 60.2095 -DE/DX = 0.0 ! ! D27 D(6,4,12,16) -53.1301 -DE/DX = 0.0 ! ! D28 D(1,7,9,11) -59.636 -DE/DX = 0.0 ! ! D29 D(1,7,9,13) 109.9231 -DE/DX = 0.0 ! ! D30 D(8,7,9,11) -170.2779 -DE/DX = 0.0 ! ! D31 D(8,7,9,13) -0.7189 -DE/DX = 0.0 ! ! D32 D(14,7,9,11) 33.4778 -DE/DX = 0.0 ! ! D33 D(14,7,9,13) -156.9632 -DE/DX = 0.0 ! ! D34 D(7,9,11,10) 169.7294 -DE/DX = 0.0 ! ! D35 D(7,9,11,12) -0.0194 -DE/DX = 0.0 ! ! D36 D(13,9,11,10) -0.0134 -DE/DX = 0.0 ! ! D37 D(13,9,11,12) -169.7621 -DE/DX = 0.0 ! ! D38 D(9,11,12,4) 59.6157 -DE/DX = 0.0 ! ! D39 D(9,11,12,15) 170.2443 -DE/DX = 0.0 ! ! D40 D(9,11,12,16) -33.4716 -DE/DX = 0.0 ! ! D41 D(10,11,12,4) -109.9488 -DE/DX = 0.0 ! ! D42 D(10,11,12,15) 0.6797 -DE/DX = 0.0 ! ! D43 D(10,11,12,16) 156.9638 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592689 -0.072763 -0.038775 2 1 0 -0.760847 -0.628937 -0.953107 3 1 0 -0.041012 -0.617550 0.717088 4 6 0 -0.620023 1.308745 -0.039570 5 1 0 -0.809924 1.856926 -0.954459 6 1 0 -0.091279 1.875847 0.716240 7 6 0 -2.400300 -0.827396 0.757160 8 1 0 -2.267122 -1.895532 0.647959 9 6 0 -3.308370 -0.141942 -0.023440 10 1 0 -3.946051 1.772908 -0.775117 11 6 0 -3.336884 1.268857 -0.025284 12 6 0 -2.457680 1.992549 0.753671 13 1 0 -3.896769 -0.672243 -0.771735 14 1 0 -2.075904 -0.449471 1.721720 15 1 0 -2.367431 3.064832 0.641255 16 1 0 -2.118388 1.630860 1.719312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083333 0.000000 3 H 1.082806 1.818749 0.000000 4 C 1.381779 2.146857 2.149046 0.000000 5 H 2.146944 2.486348 3.083558 1.083322 0.000000 6 H 2.149079 3.083665 2.493904 1.082785 1.818802 7 C 2.114342 2.377437 2.368941 2.892622 3.558725 8 H 2.568622 2.537034 2.567798 3.667836 4.332679 9 C 2.716606 2.755235 3.383817 3.054826 3.332342 10 H 3.897915 3.993252 4.815630 3.437868 3.142374 11 C 3.054626 3.331433 3.869422 2.717191 2.755852 12 C 2.893385 3.558725 3.557280 2.115137 2.377226 13 H 3.437085 3.141461 4.133576 3.898389 3.994834 14 H 2.332633 2.986015 2.275593 2.883237 3.752880 15 H 3.668331 4.332093 4.356365 2.569202 2.535974 16 H 2.884608 3.753855 3.221071 2.332921 2.985337 6 7 8 9 10 6 H 0.000000 7 C 3.555387 0.000000 8 H 4.354567 1.081931 0.000000 9 C 3.868886 1.379774 2.147103 0.000000 10 H 4.134490 3.390988 4.278013 2.153672 0.000000 11 C 3.384117 2.425631 3.407492 1.411088 1.089679 12 C 2.369573 2.820531 3.894183 2.425619 2.144920 13 H 4.815453 2.144997 2.483488 1.089668 2.445649 14 H 3.218203 1.085558 1.811248 2.158502 3.830223 15 H 2.569081 3.894092 4.961383 3.407431 2.483388 16 H 2.274938 2.654852 3.688545 2.756098 3.095594 11 12 13 14 15 11 C 0.000000 12 C 1.379674 0.000000 13 H 2.153724 3.391011 0.000000 14 H 2.755857 2.654493 3.095560 0.000000 15 H 2.147007 1.081931 4.277983 3.688187 0.000000 16 H 2.158563 1.085541 3.830436 2.080767 1.811216 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 -1.457392 0.688660 -0.254351 2 1 0 -1.294464 1.240629 -1.172172 3 1 0 -1.986089 1.244370 0.509936 4 6 0 -1.455558 -0.693117 -0.253659 5 1 0 -1.291271 -1.245717 -1.170844 6 1 0 -1.981837 -1.249530 0.511756 7 6 0 0.377008 1.410663 0.509933 8 1 0 0.261728 2.480955 0.401486 9 6 0 1.258976 0.707702 -0.284897 10 1 0 1.848453 -1.219420 -1.044516 11 6 0 1.261431 -0.703384 -0.285232 12 6 0 0.382304 -1.409863 0.509454 13 1 0 1.844338 1.226225 -1.043752 14 1 0 0.062027 1.039852 1.480357 15 1 0 0.270410 -2.480420 0.400087 16 1 0 0.066090 -1.040911 1.480167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991506 3.8662377 2.4556404 ********************************************************************** 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) Virtual (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 -- -1.05767 -0.95267 -0.92624 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92624 -0.80596 -0.75185 1 1 C 1S 0.27703 0.50632 0.11881 -0.12802 -0.40897 2 1PX 0.04602 -0.04464 0.03277 0.05727 0.03738 3 1PY -0.06275 -0.14400 0.08536 0.08325 -0.27838 4 1PZ 0.01261 -0.00502 0.01095 0.06220 0.00336 5 2 H 1S 0.11892 0.19672 0.08183 -0.05946 -0.27194 6 3 H 1S 0.11320 0.21079 0.07911 -0.01906 -0.28969 7 4 C 1S 0.27694 0.50609 -0.11986 -0.12801 0.40904 8 1PX 0.04584 -0.04504 -0.03287 0.05749 -0.03652 9 1PY 0.06293 0.14403 0.08494 -0.08304 -0.27849 10 1PZ 0.01252 -0.00516 -0.01090 0.06219 -0.00302 11 5 H 1S 0.11888 0.19656 -0.08230 -0.05938 0.27199 12 6 H 1S 0.11317 0.21062 -0.07952 -0.01904 0.28972 13 7 C 1S 0.34941 -0.08878 0.47064 0.36870 0.04129 14 1PX 0.04165 -0.11789 0.05614 -0.05860 0.16485 15 1PY -0.09837 0.03959 0.01120 0.08483 -0.02283 16 1PZ -0.05787 0.03540 -0.05759 0.12105 -0.05061 17 8 H 1S 0.12147 -0.01605 0.22680 0.21653 -0.00739 18 9 C 1S 0.42081 -0.30370 0.28812 -0.26960 0.18322 19 1PX -0.08908 -0.01607 -0.08346 -0.15026 0.01584 20 1PY -0.06868 0.06961 0.20442 0.20366 0.12110 21 1PZ 0.05898 -0.01153 0.06473 0.17742 0.00876 22 10 H 1S 0.13874 -0.12374 -0.13507 -0.18305 -0.11910 23 11 C 1S 0.42081 -0.30426 -0.28757 -0.26960 -0.18314 24 1PX -0.08928 -0.01565 0.08276 -0.14953 -0.01622 25 1PY 0.06834 -0.06925 0.20491 -0.20427 0.12117 26 1PZ 0.05902 -0.01169 -0.06467 0.17735 -0.00865 27 12 C 1S 0.34933 -0.08977 -0.47052 0.36867 -0.04135 28 1PX 0.04132 -0.11778 -0.05593 -0.05834 -0.16472 29 1PY 0.09855 -0.04004 0.01103 -0.08509 -0.02332 30 1PZ -0.05784 0.03555 0.05755 0.12099 0.05078 31 13 H 1S 0.13873 -0.12348 0.13531 -0.18304 0.11910 32 14 H 1S 0.16155 -0.00754 0.17523 0.23628 -0.03392 33 15 H 1S 0.12143 -0.01650 -0.22679 0.21650 0.00731 34 16 H 1S 0.16149 -0.00790 -0.17526 0.23629 0.03405 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 1 1 C 1S -0.14381 0.01023 -0.00301 -0.02072 0.02214 2 1PX 0.03192 -0.00572 -0.20033 0.10959 0.11651 3 1PY -0.09366 0.09555 0.04463 0.19085 -0.56123 4 1PZ 0.05005 -0.13625 0.42609 -0.22208 -0.02954 5 2 H 1S -0.12493 0.11900 -0.24204 0.19874 -0.17007 6 3 H 1S -0.07755 -0.02119 0.28217 -0.07453 -0.25516 7 4 C 1S 0.14379 0.01048 -0.00311 -0.02078 0.02203 8 1PX -0.03175 -0.00550 -0.20003 0.11011 0.11492 9 1PY -0.09366 -0.09584 -0.04467 -0.19076 0.56155 10 1PZ -0.04939 -0.13631 0.42624 -0.22200 -0.03031 11 5 H 1S 0.12456 0.11926 -0.24211 0.19876 -0.17005 12 6 H 1S 0.07775 -0.02116 0.28213 -0.07462 -0.25526 13 7 C 1S 0.23976 0.06020 -0.00935 -0.00415 0.02884 14 1PX -0.15012 0.01493 -0.08334 -0.24100 -0.00971 15 1PY 0.11873 0.34634 0.09857 0.04769 0.04810 16 1PZ 0.25314 -0.15515 0.15872 0.30678 0.14815 17 8 H 1S 0.18731 0.26320 0.05769 0.03530 0.03326 18 9 C 1S -0.28059 0.00129 0.02513 -0.01995 -0.01963 19 1PX -0.07016 0.12971 0.20780 0.18691 0.13999 20 1PY -0.16689 0.29748 -0.03758 -0.28578 0.05552 21 1PZ 0.11740 -0.23151 -0.13241 -0.16007 -0.07049 22 10 H 1S 0.25954 0.24402 0.13820 0.04733 0.10236 23 11 C 1S 0.28059 0.00145 0.02498 -0.01982 -0.01991 24 1PX 0.07074 0.13077 0.20754 0.18601 0.14055 25 1PY -0.16636 -0.29701 0.03846 0.28644 -0.05499 26 1PZ -0.11740 -0.23180 -0.13223 -0.16012 -0.07115 27 12 C 1S -0.23985 0.05997 -0.00910 -0.00426 0.02871 28 1PX 0.14968 0.01611 -0.08288 -0.24082 -0.00977 29 1PY 0.11962 -0.34609 -0.09892 -0.04869 -0.04999 30 1PZ -0.25294 -0.15559 0.15895 0.30682 0.14757 31 13 H 1S -0.25965 0.24383 0.13843 0.04709 0.10206 32 14 H 1S 0.24400 -0.14796 0.10451 0.23685 0.10567 33 15 H 1S -0.18748 0.26305 0.05774 0.03523 0.03452 34 16 H 1S -0.24392 -0.14812 0.10479 0.23686 0.10491 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44021 -0.42925 1 1 C 1S -0.02228 0.01003 0.00123 0.00355 0.00033 2 1PX 0.00037 -0.30486 0.11567 -0.16845 -0.15831 3 1PY -0.00452 0.03362 0.00230 -0.10888 0.00099 4 1PZ -0.04573 -0.18619 -0.27202 -0.04870 0.37590 5 2 H 1S 0.02429 0.08918 0.20088 -0.03171 -0.27949 6 3 H 1S -0.03545 0.02769 -0.20511 -0.00842 0.28238 7 4 C 1S 0.02242 0.01007 -0.00095 0.00360 -0.00036 8 1PX -0.00017 -0.30161 -0.12259 -0.16827 0.15873 9 1PY -0.00253 -0.03468 0.00137 0.10838 0.00094 10 1PZ 0.04522 -0.19286 0.26757 -0.04975 -0.37568 11 5 H 1S -0.02468 0.09419 -0.19865 -0.03095 0.27937 12 6 H 1S 0.03450 0.02230 0.20572 -0.00925 -0.28243 13 7 C 1S -0.05068 -0.00764 0.05260 0.00579 0.01052 14 1PX -0.08809 0.31172 0.11772 0.07406 0.10566 15 1PY 0.48466 -0.04620 0.01088 0.33018 0.05645 16 1PZ -0.11710 0.23000 -0.29183 -0.03794 -0.23673 17 8 H 1S 0.34738 -0.08569 0.05255 0.26987 0.06202 18 9 C 1S -0.06370 0.02395 -0.06535 0.04688 -0.02037 19 1PX 0.14321 0.28726 -0.24765 0.04246 -0.14743 20 1PY 0.00452 0.18546 -0.02324 -0.38708 0.00581 21 1PZ -0.20122 0.27396 0.20990 0.19879 0.13705 22 10 H 1S -0.12676 0.05119 0.27350 -0.22193 0.16233 23 11 C 1S 0.06367 0.02225 0.06582 0.04702 0.02022 24 1PX -0.14234 0.28203 0.25470 0.04211 0.14689 25 1PY 0.00358 -0.18396 -0.02757 0.38714 0.00494 26 1PZ 0.20144 0.27849 -0.20347 0.19794 -0.13805 27 12 C 1S 0.05078 -0.00641 -0.05277 0.00568 -0.01050 28 1PX 0.08683 0.31409 -0.10990 0.07432 -0.10629 29 1PY 0.48473 0.04638 0.01188 -0.32967 0.05736 30 1PZ 0.11816 0.22252 0.29752 -0.03689 0.23676 31 13 H 1S 0.12711 0.05763 -0.27175 -0.22306 -0.16149 32 14 H 1S -0.18647 0.09379 -0.19919 -0.15903 -0.18422 33 15 H 1S -0.34733 -0.08408 -0.05505 0.26957 -0.06314 34 16 H 1S 0.18687 0.08863 0.20169 -0.15798 0.18479 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.02382 0.07576 0.04514 0.07034 -0.05856 2 1PX 0.22878 0.47191 0.21228 0.48770 -0.34844 3 1PY -0.02000 0.10127 0.04226 0.07125 -0.05691 4 1PZ 0.11313 0.18337 0.09022 0.19737 -0.14660 5 2 H 1S -0.07507 0.02512 0.04280 -0.03112 0.00190 6 3 H 1S -0.05203 0.01136 0.04876 -0.04299 -0.00077 7 4 C 1S 0.02729 0.07444 0.04557 -0.06989 0.05839 8 1PX -0.20699 0.48253 0.21591 -0.48670 0.34846 9 1PY -0.02536 -0.09867 -0.04203 0.06933 -0.05570 10 1PZ -0.10468 0.18810 0.09145 -0.19663 0.14628 11 5 H 1S 0.07623 0.02186 0.04267 0.03144 -0.00199 12 6 H 1S 0.05231 0.00881 0.04833 0.04312 0.00082 13 7 C 1S 0.05654 -0.04580 -0.08128 -0.01848 0.04931 14 1PX -0.46664 0.04587 0.47951 -0.02866 -0.34797 15 1PY -0.15976 0.04197 0.14532 0.00687 -0.09874 16 1PZ -0.26538 -0.03646 0.28379 -0.02056 -0.18009 17 8 H 1S -0.04110 0.00964 0.00714 -0.00187 0.02127 18 9 C 1S 0.00064 0.00636 -0.00428 0.01676 0.05370 19 1PX -0.19853 0.34638 -0.22980 0.34284 0.30367 20 1PY -0.03512 0.02316 -0.04774 0.00966 0.00337 21 1PZ -0.24721 0.30246 -0.20993 0.29187 0.29864 22 10 H 1S -0.05393 -0.00540 -0.03361 0.01088 0.00103 23 11 C 1S -0.00033 0.00637 -0.00422 -0.01678 -0.05364 24 1PX 0.21456 0.33697 -0.22803 -0.34435 -0.30375 25 1PY -0.03539 -0.02049 0.04695 0.00889 0.00241 26 1PZ 0.26094 0.29060 -0.20817 -0.29308 -0.29846 27 12 C 1S -0.05848 -0.04312 -0.08129 0.01794 -0.04920 28 1PX 0.46911 0.02455 0.48011 0.03179 0.34798 29 1PY -0.16024 -0.03454 -0.14402 0.00599 -0.09765 30 1PZ 0.26330 -0.04855 0.28350 0.02249 0.17975 31 13 H 1S 0.05351 -0.00790 -0.03349 -0.01107 -0.00098 32 14 H 1S 0.00436 -0.09721 0.01225 -0.07273 -0.01732 33 15 H 1S 0.04152 0.00782 0.00705 0.00183 -0.02129 34 16 H 1S -0.00888 -0.09685 0.01180 0.07278 0.01735 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.01088 0.00312 -0.20531 -0.02367 0.01606 2 1PX -0.00027 0.01147 -0.06793 0.17289 0.00047 3 1PY 0.02360 0.00174 0.62728 -0.02527 0.01636 4 1PZ -0.00046 -0.00452 -0.02889 -0.39915 -0.04786 5 2 H 1S -0.00325 -0.00741 -0.16899 -0.36470 -0.06345 6 3 H 1S -0.00911 0.00542 -0.16287 0.41359 0.02808 7 4 C 1S 0.01089 0.00308 0.20510 -0.02621 0.01630 8 1PX 0.00020 0.01137 0.06838 0.17143 0.00057 9 1PY 0.02359 -0.00199 0.62769 0.01734 -0.01602 10 1PZ 0.00052 -0.00453 0.02309 -0.39945 -0.04767 11 5 H 1S 0.00332 -0.00752 0.16423 -0.36669 -0.06331 12 6 H 1S 0.00903 0.00530 0.16802 0.41124 0.02802 13 7 C 1S -0.03965 -0.14407 0.02901 -0.01890 0.14574 14 1PX -0.13053 -0.22039 0.00093 -0.00934 0.11065 15 1PY 0.22580 0.08864 0.00235 0.04002 -0.40401 16 1PZ 0.02726 0.31201 0.00545 -0.01822 0.07880 17 8 H 1S -0.24693 0.04582 -0.02686 -0.02811 0.29801 18 9 C 1S -0.14334 0.07231 0.00648 0.02410 -0.24282 19 1PX -0.05833 -0.29693 -0.00667 -0.00124 0.07330 20 1PY 0.56915 0.06127 -0.03689 0.01757 -0.15056 21 1PZ 0.04767 0.29519 -0.00622 0.00468 -0.07024 22 10 H 1S 0.11097 0.31080 -0.01459 -0.02070 0.16604 23 11 C 1S 0.14345 0.07183 -0.00603 0.02416 -0.24113 24 1PX 0.05591 -0.29642 0.00659 -0.00115 0.07132 25 1PY 0.56928 -0.06315 -0.03716 -0.01694 0.15079 26 1PZ -0.04703 0.29520 0.00644 0.00453 -0.06921 27 12 C 1S 0.03944 -0.14389 -0.02938 -0.01847 0.14475 28 1PX 0.12949 -0.21996 -0.00119 -0.00910 0.10810 29 1PY 0.22609 -0.08987 0.00151 -0.04008 0.40410 30 1PZ -0.02671 0.31174 -0.00562 -0.01839 0.08089 31 13 H 1S -0.11060 0.31087 0.01442 -0.02086 0.16604 32 14 H 1S 0.07510 -0.20603 -0.01924 0.03872 -0.28534 33 15 H 1S 0.24698 0.04534 0.02627 -0.02847 0.29874 34 16 H 1S -0.07532 -0.20579 0.01988 0.03860 -0.28650 26 27 28 29 30 V V V V V Eigenvalues -- 0.21824 0.22492 0.22902 0.23496 0.23825 1 1 C 1S 0.00708 -0.08901 0.09904 0.47092 0.02668 2 1PX -0.01914 0.03852 -0.02264 -0.13201 0.00507 3 1PY -0.00767 0.02382 0.06785 -0.03108 -0.04038 4 1PZ -0.00273 -0.01453 -0.01958 0.06214 -0.02913 5 2 H 1S -0.00435 0.03598 -0.10335 -0.25331 -0.01876 6 3 H 1S -0.00311 0.07171 -0.07815 -0.40777 0.02337 7 4 C 1S -0.00711 0.08898 0.09942 -0.47063 -0.02697 8 1PX 0.01921 -0.03851 -0.02237 0.13192 -0.00488 9 1PY -0.00757 0.02374 -0.06802 -0.03098 -0.04014 10 1PZ 0.00281 0.01452 -0.01960 -0.06242 0.02917 11 5 H 1S 0.00445 -0.03596 -0.10377 0.25286 0.01902 12 6 H 1S 0.00308 -0.07164 -0.07832 0.40763 -0.02307 13 7 C 1S 0.21290 -0.16709 0.39976 0.00839 0.18653 14 1PX 0.23182 0.01905 -0.04608 0.01079 -0.05134 15 1PY -0.03700 0.11600 0.14259 0.01542 0.36967 16 1PZ -0.34160 -0.15108 0.14494 0.01119 -0.00785 17 8 H 1S -0.14940 -0.00133 -0.38450 -0.00021 -0.43418 18 9 C 1S -0.35151 0.34048 -0.00617 0.07368 0.15120 19 1PX 0.24843 0.13157 0.05837 0.04251 -0.07822 20 1PY -0.03046 -0.05503 -0.03322 0.00476 -0.28482 21 1PZ -0.17363 -0.15551 -0.08055 -0.07036 0.10166 22 10 H 1S -0.04818 0.39980 -0.05164 0.11440 -0.10997 23 11 C 1S 0.35261 -0.34042 -0.00655 -0.07388 -0.15165 24 1PX -0.24896 -0.13142 0.05829 -0.04259 0.07906 25 1PY -0.03205 -0.05562 0.03325 0.00476 -0.28417 26 1PZ 0.17436 0.15559 -0.08056 0.07042 -0.10162 27 12 C 1S -0.21362 0.16686 0.39966 -0.00820 -0.18666 28 1PX -0.23221 -0.01944 -0.04554 -0.01072 0.05034 29 1PY -0.04040 0.11564 -0.14250 0.01527 0.36985 30 1PZ 0.34139 0.15096 0.14469 -0.01120 0.00777 31 13 H 1S 0.04790 -0.39979 -0.05179 -0.11412 0.11058 32 14 H 1S 0.20230 0.31422 -0.32134 0.00301 -0.02449 33 15 H 1S 0.14762 0.00130 -0.38413 0.00000 0.43427 34 16 H 1S -0.20094 -0.31386 -0.32127 -0.00308 0.02486 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S -0.04525 0.10366 -0.36023 -0.06455 2 1PX 0.00385 0.16459 0.05088 -0.01037 3 1PY -0.03324 -0.00817 -0.27266 -0.01604 4 1PZ 0.00755 -0.45052 0.05259 -0.00115 5 2 H 1S 0.04580 -0.42217 0.37873 0.05646 6 3 H 1S 0.04095 0.27455 0.32829 0.05574 7 4 C 1S -0.04498 -0.11138 -0.35812 0.06500 8 1PX 0.00370 -0.16338 0.05365 0.01034 9 1PY 0.03324 -0.00227 0.27316 -0.01635 10 1PZ 0.00739 0.45179 0.04239 0.00115 11 5 H 1S 0.04554 0.43040 0.36970 -0.05689 12 6 H 1S 0.04078 -0.26763 0.33446 -0.05620 13 7 C 1S 0.09229 0.00235 0.10191 0.31152 14 1PX 0.12641 0.00416 -0.04624 -0.02329 15 1PY 0.14320 -0.02442 -0.01126 -0.08973 16 1PZ -0.22851 0.01103 0.05691 0.17353 17 8 H 1S -0.19883 0.02357 -0.06189 -0.10408 18 9 C 1S -0.29824 -0.01248 0.01776 0.06279 19 1PX -0.06766 0.01068 0.03860 0.19789 20 1PY -0.24339 0.02388 0.01490 0.05249 21 1PZ 0.12809 -0.01428 -0.02875 -0.26124 22 10 H 1S 0.39641 0.01036 -0.05121 0.28373 23 11 C 1S -0.29821 0.01284 0.01745 -0.06270 24 1PX -0.06840 -0.00991 0.03847 -0.19809 25 1PY 0.24354 0.02354 -0.01507 0.05159 26 1PZ 0.12824 0.01367 -0.02859 0.26136 27 12 C 1S 0.09259 0.00005 0.10154 -0.31186 28 1PX 0.12695 -0.00512 -0.04619 0.02365 29 1PY -0.14312 -0.02435 0.01133 -0.08948 30 1PZ -0.22901 -0.00979 0.05701 -0.17363 31 13 H 1S 0.39629 -0.01145 -0.05152 -0.28377 32 14 H 1S 0.17186 -0.01736 -0.12847 -0.38422 33 15 H 1S -0.19949 -0.02520 -0.06138 0.10433 34 16 H 1S 0.17215 0.01452 -0.12835 0.38449 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX -0.01117 1.02285 3 1PY 0.05836 -0.00968 1.02271 4 1PZ -0.00610 -0.03904 -0.00817 1.11570 5 2 H 1S 0.55443 0.14382 0.39633 -0.69535 0.85616 6 3 H 1S 0.55472 -0.38463 0.39834 0.59483 -0.01058 7 4 C 1S 0.30557 0.07455 -0.49422 0.03050 -0.00744 8 1PX 0.07341 0.66172 0.05372 0.22483 -0.01683 9 1PY 0.49442 -0.04985 -0.64642 -0.01935 -0.01205 10 1PZ 0.03004 0.22457 0.02085 0.19349 0.00266 11 5 H 1S -0.00746 -0.01685 0.01201 0.00264 -0.02616 12 6 H 1S -0.00971 -0.01898 0.01498 -0.01896 0.07693 13 7 C 1S 0.01378 0.13457 0.01968 0.04812 0.00666 14 1PX -0.10901 -0.39932 -0.08644 -0.17382 -0.01384 15 1PY -0.04845 -0.14960 -0.01770 -0.05828 -0.00273 16 1PZ -0.06678 -0.22201 -0.05032 -0.09436 -0.01076 17 8 H 1S -0.00498 -0.00255 0.00105 -0.00026 0.00617 18 9 C 1S -0.00181 -0.00221 -0.00068 0.00572 0.00072 19 1PX 0.02101 -0.00777 0.02385 0.00273 0.02820 20 1PY 0.00432 0.00045 0.00603 0.00785 0.00433 21 1PZ 0.02368 -0.01328 0.02094 0.00326 0.02076 22 10 H 1S 0.00346 0.00329 0.00007 0.00161 0.00308 23 11 C 1S -0.00625 -0.01329 -0.00014 -0.00548 0.00161 24 1PX 0.03936 0.21602 0.02969 0.08628 -0.00248 25 1PY -0.00573 -0.02283 -0.00578 -0.01095 -0.00099 26 1PZ 0.02949 0.17235 0.02491 0.06737 -0.00104 27 12 C 1S -0.00427 -0.03243 -0.00098 -0.01396 0.00880 28 1PX -0.00868 0.00875 -0.02249 0.00302 -0.03339 29 1PY -0.00409 -0.00739 0.01012 -0.00281 0.01334 30 1PZ -0.01253 -0.01813 -0.01458 -0.00980 -0.01839 31 13 H 1S 0.00421 0.02528 0.00146 0.00861 0.00670 32 14 H 1S 0.00531 0.02223 -0.00133 0.01235 0.00108 33 15 H 1S 0.00902 -0.00539 -0.01366 -0.00213 -0.00232 34 16 H 1S -0.00851 -0.05380 -0.00743 -0.01925 0.00253 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S -0.00972 1.11902 8 1PX -0.01906 -0.01106 1.02284 9 1PY -0.01503 -0.05839 0.00962 1.02279 10 1PZ -0.01896 -0.00605 -0.03898 0.00813 1.11574 11 5 H 1S 0.07690 0.55448 0.14478 -0.39673 -0.69488 12 6 H 1S -0.02605 0.55474 -0.38299 -0.39881 0.59559 13 7 C 1S -0.00043 -0.00427 -0.03246 0.00086 -0.01399 14 1PX -0.02492 -0.00869 0.00858 0.02250 0.00304 15 1PY -0.00043 0.00407 0.00736 0.01023 0.00282 16 1PZ -0.01255 -0.01255 -0.01820 0.01453 -0.00978 17 8 H 1S 0.00681 0.00904 -0.00548 0.01367 -0.00215 18 9 C 1S 0.00802 -0.00624 -0.01332 0.00010 -0.00548 19 1PX 0.03165 0.03930 0.21633 -0.02895 0.08625 20 1PY 0.00801 0.00585 0.02357 -0.00578 0.01122 21 1PZ 0.03359 0.02948 0.17274 -0.02434 0.06742 22 10 H 1S 0.00248 0.00421 0.02533 -0.00138 0.00860 23 11 C 1S 0.00204 -0.00181 -0.00221 0.00068 0.00571 24 1PX -0.00866 0.02102 -0.00761 -0.02391 0.00272 25 1PY 0.00210 -0.00426 -0.00052 0.00594 -0.00783 26 1PZ -0.00719 0.02366 -0.01315 -0.02097 0.00323 27 12 C 1S 0.00898 0.01368 0.13446 -0.01918 0.04795 28 1PX -0.03449 -0.10897 -0.40022 0.08513 -0.17373 29 1PY 0.01415 0.04805 0.14850 -0.01697 0.05762 30 1PZ -0.02082 -0.06660 -0.22191 0.04950 -0.09415 31 13 H 1S 0.00015 0.00346 0.00330 -0.00006 0.00160 32 14 H 1S 0.00606 -0.00851 -0.05387 0.00725 -0.01923 33 15 H 1S -0.00198 -0.00498 -0.00257 -0.00106 -0.00024 34 16 H 1S 0.00584 0.00531 0.02226 0.00137 0.01236 11 12 13 14 15 11 5 H 1S 0.85613 12 6 H 1S -0.01060 0.86256 13 7 C 1S 0.00884 0.00895 1.12397 14 1PX -0.03342 -0.03429 -0.03124 0.98514 15 1PY -0.01348 -0.01420 0.03043 0.00276 1.08815 16 1PZ -0.01844 -0.02077 0.03545 -0.02434 -0.04798 17 8 H 1S -0.00233 -0.00196 0.55286 -0.07404 0.80666 18 9 C 1S 0.00161 0.00203 0.29852 0.33450 -0.25546 19 1PX -0.00247 -0.00864 -0.36458 0.19507 0.34441 20 1PY 0.00098 -0.00213 0.23812 0.30695 -0.06532 21 1PZ -0.00103 -0.00719 0.25172 0.62797 -0.12667 22 10 H 1S 0.00669 0.00015 0.03981 0.05919 -0.02657 23 11 C 1S 0.00072 0.00801 -0.00276 -0.00242 0.01311 24 1PX 0.02827 0.03157 -0.00707 0.00222 0.01874 25 1PY -0.00425 -0.00789 -0.00749 -0.02567 0.01551 26 1PZ 0.02081 0.03346 -0.01580 -0.02080 0.00111 27 12 C 1S 0.00667 -0.00044 -0.03374 0.04128 0.02950 28 1PX -0.01394 -0.02487 0.04148 -0.22930 -0.07264 29 1PY 0.00269 0.00036 -0.02940 0.07182 0.02695 30 1PZ -0.01083 -0.01251 0.01852 -0.12779 -0.04474 31 13 H 1S 0.00308 0.00246 -0.01270 -0.01421 0.00699 32 14 H 1S 0.00253 0.00586 0.55216 -0.24632 -0.30713 33 15 H 1S 0.00621 0.00681 0.01342 -0.01319 -0.00997 34 16 H 1S 0.00102 0.00613 0.00452 -0.00082 -0.01639 16 17 18 19 20 16 1PZ 1.07110 17 8 H 1S -0.10534 0.86535 18 9 C 1S -0.27037 -0.01343 1.10056 19 1PX 0.51700 0.01606 0.05274 1.00948 20 1PY -0.17985 -0.00249 0.02909 0.02696 0.99320 21 1PZ 0.07693 -0.00264 -0.03459 -0.00517 -0.02305 22 10 H 1S -0.01999 -0.01274 -0.01954 -0.00769 0.01993 23 11 C 1S -0.00890 0.04892 0.28490 0.01742 -0.48754 24 1PX -0.01474 0.00295 0.01574 0.36977 -0.01188 25 1PY 0.00066 0.06705 0.48759 0.01530 -0.64804 26 1PZ -0.01487 0.00972 0.03101 0.24239 -0.01634 27 12 C 1S 0.01849 0.01343 -0.00276 -0.00710 0.00747 28 1PX -0.12811 -0.01325 -0.00240 0.00219 0.02563 29 1PY 0.04442 0.00994 -0.01311 -0.01878 0.01554 30 1PZ -0.11507 -0.00219 -0.00891 -0.01479 -0.00071 31 13 H 1S 0.02011 -0.01991 0.56720 0.42491 0.38095 32 14 H 1S 0.70762 -0.00635 0.00167 0.02994 -0.00601 33 15 H 1S -0.00217 0.00219 0.04893 0.00322 -0.06705 34 16 H 1S 0.00241 0.00060 -0.01653 -0.03885 0.01702 21 22 23 24 25 21 1PZ 1.05072 22 10 H 1S -0.01000 0.86250 23 11 C 1S 0.03075 0.56718 1.10054 24 1PX 0.24243 0.42613 0.05282 1.00964 25 1PY 0.01671 -0.37916 -0.02888 -0.02689 0.99297 26 1PZ 0.31145 -0.56429 -0.03464 -0.00530 0.02303 27 12 C 1S -0.01580 -0.01270 0.29857 -0.36362 -0.23958 28 1PX -0.02078 -0.01417 0.33350 0.19785 -0.30627 29 1PY -0.00117 -0.00705 0.25682 -0.34387 -0.06776 30 1PZ -0.01489 0.02011 -0.27033 0.51618 0.18167 31 13 H 1S -0.56398 -0.01510 -0.01954 -0.00762 -0.01996 32 14 H 1S 0.00069 0.00759 -0.01652 -0.03878 -0.01714 33 15 H 1S 0.00971 -0.01993 -0.01342 0.01601 0.00254 34 16 H 1S -0.03440 0.07760 0.00167 0.02992 0.00612 26 27 28 29 30 26 1PZ 1.05068 27 12 C 1S 0.25180 1.12396 28 1PX 0.62734 -0.03113 0.98524 29 1PY 0.12883 -0.03055 -0.00310 1.08810 30 1PZ 0.07685 0.03544 -0.02443 0.04789 1.07121 31 13 H 1S -0.01000 0.03983 0.05903 0.02680 -0.02002 32 14 H 1S -0.03438 0.00453 -0.00090 0.01641 0.00242 33 15 H 1S -0.00267 0.55284 -0.07144 -0.80682 -0.10599 34 16 H 1S 0.00067 0.55219 -0.24732 0.30576 0.70783 31 32 33 34 31 13 H 1S 0.86249 32 14 H 1S 0.07758 0.85080 33 15 H 1S -0.01274 0.00059 0.86534 34 16 H 1S 0.00758 0.04881 -0.00633 0.85079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX 0.00000 1.02285 3 1PY 0.00000 0.00000 1.02271 4 1PZ 0.00000 0.00000 0.00000 1.11570 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85616 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S 0.00000 1.11902 8 1PX 0.00000 0.00000 1.02284 9 1PY 0.00000 0.00000 0.00000 1.02279 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11574 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85613 12 6 H 1S 0.00000 0.86256 13 7 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98514 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08815 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07110 17 8 H 1S 0.00000 0.86535 18 9 C 1S 0.00000 0.00000 1.10056 19 1PX 0.00000 0.00000 0.00000 1.00948 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99320 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.05072 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.10054 24 1PX 0.00000 0.00000 0.00000 1.00964 25 1PY 0.00000 0.00000 0.00000 0.00000 0.99297 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.05068 27 12 C 1S 0.00000 1.12396 28 1PX 0.00000 0.00000 0.98524 29 1PY 0.00000 0.00000 0.00000 1.08810 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.07121 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86249 32 14 H 1S 0.00000 0.85080 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.11900 2 1PX 1.02285 3 1PY 1.02271 4 1PZ 1.11570 5 2 H 1S 0.85616 6 3 H 1S 0.86255 7 4 C 1S 1.11902 8 1PX 1.02284 9 1PY 1.02279 10 1PZ 1.11574 11 5 H 1S 0.85613 12 6 H 1S 0.86256 13 7 C 1S 1.12397 14 1PX 0.98514 15 1PY 1.08815 16 1PZ 1.07110 17 8 H 1S 0.86535 18 9 C 1S 1.10056 19 1PX 1.00948 20 1PY 0.99320 21 1PZ 1.05072 22 10 H 1S 0.86250 23 11 C 1S 1.10054 24 1PX 1.00964 25 1PY 0.99297 26 1PZ 1.05068 27 12 C 1S 1.12396 28 1PX 0.98524 29 1PY 1.08810 30 1PZ 1.07121 31 13 H 1S 0.86249 32 14 H 1S 0.85080 33 15 H 1S 0.86534 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280263 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856156 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862546 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280392 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856132 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862560 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268363 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865348 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153964 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862501 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.153841 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268520 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862494 0.000000 0.000000 0.000000 14 H 0.000000 0.850797 0.000000 0.000000 15 H 0.000000 0.000000 0.865337 0.000000 16 H 0.000000 0.000000 0.000000 0.850787 Mulliken charges: 1 1 C -0.280263 2 H 0.143844 3 H 0.137454 4 C -0.280392 5 H 0.143868 6 H 0.137440 7 C -0.268363 8 H 0.134652 9 C -0.153964 10 H 0.137499 11 C -0.153841 12 C -0.268520 13 H 0.137506 14 H 0.149203 15 H 0.134663 16 H 0.149213 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001035 4 C 0.000916 7 C 0.015492 9 C -0.016459 11 C -0.016342 12 C 0.015357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0004 Z= 0.1478 Tot= 0.5517 N-N= 1.440471551668D+02 E-N=-2.461441656438D+02 KE=-2.102711534598D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057669 -1.075212 2 O -0.952668 -0.971436 3 O -0.926235 -0.941274 4 O -0.805964 -0.818321 5 O -0.751846 -0.777573 6 O -0.656493 -0.680199 7 O -0.619266 -0.613090 8 O -0.588256 -0.586489 9 O -0.530481 -0.499590 10 O -0.512340 -0.489803 11 O -0.501747 -0.505152 12 O -0.462290 -0.453825 13 O -0.461051 -0.480587 14 O -0.440213 -0.447706 15 O -0.429251 -0.457711 16 O -0.327556 -0.360861 17 O -0.325327 -0.354729 18 V 0.017324 -0.260068 19 V 0.030667 -0.254564 20 V 0.098264 -0.218325 21 V 0.184946 -0.168047 22 V 0.193664 -0.188146 23 V 0.209696 -0.151707 24 V 0.210100 -0.237059 25 V 0.216292 -0.211583 26 V 0.218239 -0.178861 27 V 0.224917 -0.243725 28 V 0.229016 -0.244551 29 V 0.234956 -0.245865 30 V 0.238251 -0.189009 31 V 0.239732 -0.207073 32 V 0.244456 -0.201747 33 V 0.244617 -0.228602 34 V 0.249276 -0.209638 Total kinetic energy from orbitals=-2.102711534598D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RPM6|ZDO|C6H10|GA714|22-Nov-2016|0| |# opt=(calcfc,ts,noeigen) freq pm6 integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,-0.5926885571,-0.072763346,-0.03877 47278|H,-0.7608472719,-0.6289373731,-0.9531074401|H,-0.0410115901,-0.6 175500924,0.7170884992|C,-0.6200233067,1.3087446175,-0.0395701358|H,-0 .8099238347,1.8569262371,-0.9544586315|H,-0.0912790915,1.8758471791,0. 7162396547|C,-2.4003001548,-0.8273963226,0.7571598089|H,-2.267122312,- 1.8955318971,0.6479588117|C,-3.3083704168,-0.1419423724,-0.0234403487| H,-3.9460508054,1.772907675,-0.7751165752|C,-3.336884355,1.2688567623, -0.025284002|C,-2.4576803967,1.9925487445,0.7536712404|H,-3.8967690982 ,-0.6722426221,-0.77173466|H,-2.0759040375,-0.4494712502,1.7217199837| H,-2.3674309352,3.0648319658,0.641254532|H,-2.1183879964,1.6308604646, 1.7193122406||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=6.6 33e-009|RMSF=1.687e-005|Dipole=0.2100565,0.0040977,0.0545977|PG=C01 [X (C6H10)]||@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 17:11:09 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise 1\MOsTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5926885571,-0.072763346,-0.0387747278 H,0,-0.7608472719,-0.6289373731,-0.9531074401 H,0,-0.0410115901,-0.6175500924,0.7170884992 C,0,-0.6200233067,1.3087446175,-0.0395701358 H,0,-0.8099238347,1.8569262371,-0.9544586315 H,0,-0.0912790915,1.8758471791,0.7162396547 C,0,-2.4003001548,-0.8273963226,0.7571598089 H,0,-2.267122312,-1.8955318971,0.6479588117 C,0,-3.3083704168,-0.1419423724,-0.0234403487 H,0,-3.9460508054,1.772907675,-0.7751165752 C,0,-3.336884355,1.2688567623,-0.025284002 C,0,-2.4576803967,1.9925487445,0.7536712404 H,0,-3.8967690982,-0.6722426221,-0.77173466 H,0,-2.0759040375,-0.4494712502,1.7217199837 H,0,-2.3674309352,3.0648319658,0.641254532 H,0,-2.1183879964,1.6308604646,1.7193122406 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3818 calculate D2E/DX2 analytically ! ! R4 R(1,7) 2.1143 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0833 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(4,12) 2.1151 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0819 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(7,14) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4111 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.3797 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0819 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0855 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2015 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6461 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 90.102 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.8977 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 89.6117 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 109.8858 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.6554 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.9026 calculate D2E/DX2 analytically ! ! A9 A(1,4,12) 109.889 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.2093 calculate D2E/DX2 analytically ! ! A11 A(5,4,12) 90.0477 calculate D2E/DX2 analytically ! ! A12 A(6,4,12) 89.6078 calculate D2E/DX2 analytically ! ! A13 A(1,7,8) 102.0714 calculate D2E/DX2 analytically ! ! A14 A(1,7,9) 99.9258 calculate D2E/DX2 analytically ! ! A15 A(1,7,14) 87.4067 calculate D2E/DX2 analytically ! ! A16 A(8,7,9) 120.9548 calculate D2E/DX2 analytically ! ! A17 A(8,7,14) 113.3657 calculate D2E/DX2 analytically ! ! A18 A(9,7,14) 121.7628 calculate D2E/DX2 analytically ! ! A19 A(7,9,11) 120.712 calculate D2E/DX2 analytically ! ! A20 A(7,9,13) 120.1401 calculate D2E/DX2 analytically ! ! A21 A(11,9,13) 118.3433 calculate D2E/DX2 analytically ! ! A22 A(9,11,10) 118.3378 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 120.7182 calculate D2E/DX2 analytically ! ! A24 A(10,11,12) 120.1404 calculate D2E/DX2 analytically ! ! A25 A(4,12,11) 99.9237 calculate D2E/DX2 analytically ! ! A26 A(4,12,15) 102.0619 calculate D2E/DX2 analytically ! ! A27 A(4,12,16) 87.3829 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 120.9543 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 121.7788 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 113.364 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.0056 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -155.5548 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) 102.4366 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 155.4813 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -0.0678 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,12) -102.0764 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) -102.5098 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,6) 101.9411 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,12) -0.0675 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 54.1079 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,9) -70.7407 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,14) 167.4547 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,8) -60.0935 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,9) 175.058 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,14) 53.2533 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,8) 176.9755 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,9) 52.1269 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,14) -69.6777 calculate D2E/DX2 analytically ! ! D19 D(1,4,12,11) -52.0114 calculate D2E/DX2 analytically ! ! D20 D(1,4,12,15) -176.8551 calculate D2E/DX2 analytically ! ! D21 D(1,4,12,16) 69.8052 calculate D2E/DX2 analytically ! ! D22 D(5,4,12,11) 70.8437 calculate D2E/DX2 analytically ! ! D23 D(5,4,12,15) -54.0 calculate D2E/DX2 analytically ! ! D24 D(5,4,12,16) -167.3397 calculate D2E/DX2 analytically ! ! D25 D(6,4,12,11) -174.9467 calculate D2E/DX2 analytically ! ! D26 D(6,4,12,15) 60.2095 calculate D2E/DX2 analytically ! ! D27 D(6,4,12,16) -53.1301 calculate D2E/DX2 analytically ! ! D28 D(1,7,9,11) -59.636 calculate D2E/DX2 analytically ! ! D29 D(1,7,9,13) 109.9231 calculate D2E/DX2 analytically ! ! D30 D(8,7,9,11) -170.2779 calculate D2E/DX2 analytically ! ! D31 D(8,7,9,13) -0.7189 calculate D2E/DX2 analytically ! ! D32 D(14,7,9,11) 33.4778 calculate D2E/DX2 analytically ! ! D33 D(14,7,9,13) -156.9632 calculate D2E/DX2 analytically ! ! D34 D(7,9,11,10) 169.7294 calculate D2E/DX2 analytically ! ! D35 D(7,9,11,12) -0.0194 calculate D2E/DX2 analytically ! ! D36 D(13,9,11,10) -0.0134 calculate D2E/DX2 analytically ! ! D37 D(13,9,11,12) -169.7621 calculate D2E/DX2 analytically ! ! D38 D(9,11,12,4) 59.6157 calculate D2E/DX2 analytically ! ! D39 D(9,11,12,15) 170.2443 calculate D2E/DX2 analytically ! ! D40 D(9,11,12,16) -33.4716 calculate D2E/DX2 analytically ! ! D41 D(10,11,12,4) -109.9488 calculate D2E/DX2 analytically ! ! D42 D(10,11,12,15) 0.6797 calculate D2E/DX2 analytically ! ! D43 D(10,11,12,16) 156.9638 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.592689 -0.072763 -0.038775 2 1 0 -0.760847 -0.628937 -0.953107 3 1 0 -0.041012 -0.617550 0.717088 4 6 0 -0.620023 1.308745 -0.039570 5 1 0 -0.809924 1.856926 -0.954459 6 1 0 -0.091279 1.875847 0.716240 7 6 0 -2.400300 -0.827396 0.757160 8 1 0 -2.267122 -1.895532 0.647959 9 6 0 -3.308370 -0.141942 -0.023440 10 1 0 -3.946051 1.772908 -0.775117 11 6 0 -3.336884 1.268857 -0.025284 12 6 0 -2.457680 1.992549 0.753671 13 1 0 -3.896769 -0.672243 -0.771735 14 1 0 -2.075904 -0.449471 1.721720 15 1 0 -2.367431 3.064832 0.641255 16 1 0 -2.118388 1.630860 1.719312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083333 0.000000 3 H 1.082806 1.818749 0.000000 4 C 1.381779 2.146857 2.149046 0.000000 5 H 2.146944 2.486348 3.083558 1.083322 0.000000 6 H 2.149079 3.083665 2.493904 1.082785 1.818802 7 C 2.114342 2.377437 2.368941 2.892622 3.558725 8 H 2.568622 2.537034 2.567798 3.667836 4.332679 9 C 2.716606 2.755235 3.383817 3.054826 3.332342 10 H 3.897915 3.993252 4.815630 3.437868 3.142374 11 C 3.054626 3.331433 3.869422 2.717191 2.755852 12 C 2.893385 3.558725 3.557280 2.115137 2.377226 13 H 3.437085 3.141461 4.133576 3.898389 3.994834 14 H 2.332633 2.986015 2.275593 2.883237 3.752880 15 H 3.668331 4.332093 4.356365 2.569202 2.535974 16 H 2.884608 3.753855 3.221071 2.332921 2.985337 6 7 8 9 10 6 H 0.000000 7 C 3.555387 0.000000 8 H 4.354567 1.081931 0.000000 9 C 3.868886 1.379774 2.147103 0.000000 10 H 4.134490 3.390988 4.278013 2.153672 0.000000 11 C 3.384117 2.425631 3.407492 1.411088 1.089679 12 C 2.369573 2.820531 3.894183 2.425619 2.144920 13 H 4.815453 2.144997 2.483488 1.089668 2.445649 14 H 3.218203 1.085558 1.811248 2.158502 3.830223 15 H 2.569081 3.894092 4.961383 3.407431 2.483388 16 H 2.274938 2.654852 3.688545 2.756098 3.095594 11 12 13 14 15 11 C 0.000000 12 C 1.379674 0.000000 13 H 2.153724 3.391011 0.000000 14 H 2.755857 2.654493 3.095560 0.000000 15 H 2.147007 1.081931 4.277983 3.688187 0.000000 16 H 2.158563 1.085541 3.830436 2.080767 1.811216 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 -1.457392 0.688660 -0.254351 2 1 0 -1.294464 1.240629 -1.172172 3 1 0 -1.986089 1.244370 0.509936 4 6 0 -1.455558 -0.693117 -0.253659 5 1 0 -1.291271 -1.245717 -1.170844 6 1 0 -1.981837 -1.249530 0.511756 7 6 0 0.377008 1.410663 0.509933 8 1 0 0.261728 2.480955 0.401486 9 6 0 1.258976 0.707702 -0.284897 10 1 0 1.848453 -1.219420 -1.044516 11 6 0 1.261431 -0.703384 -0.285232 12 6 0 0.382304 -1.409863 0.509454 13 1 0 1.844338 1.226225 -1.043752 14 1 0 0.062027 1.039852 1.480357 15 1 0 0.270410 -2.480420 0.400087 16 1 0 0.066090 -1.040911 1.480167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991506 3.8662377 2.4556404 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.754071676937 1.301378830905 -0.480653165942 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.446181560693 2.344449565147 -2.215083582618 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -3.753164729138 2.351519017321 0.963639931009 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.750605828874 -1.309801654469 -0.479345162734 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.440148821018 -2.354063385078 -2.212575247875 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 -3.745128680213 -2.361268564494 0.967079565278 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 0.712442609726 2.665766841637 0.963633447748 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 0.494594300303 4.688325261724 0.758699101063 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 18 - 21 2.379119237541 1.337363123002 -0.538377782718 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.493069011452 -2.304370670776 -1.973848352940 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.383758447192 -1.329203505313 -0.539009897593 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 0.722450652140 -2.664254731861 0.962729093840 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 3.485294582318 2.317229804498 -1.972404689360 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 0.117213456143 1.965035872915 2.797468677768 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.511000174167 -4.687314197853 0.756055412248 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.124891621950 -1.967036126808 2.797109989823 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0471551668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ga714\3rd Year Labs\CompLabs\Exercise 1\MOsTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.112860219051 A.U. after 2 cycles NFock= 1 Conv=0.19D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.01D-08 Max=4.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.02D-08 Max=1.23D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.15D-09 Max=1.70D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 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) Virtual (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 -- -1.05767 -0.95267 -0.92624 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92624 -0.80596 -0.75185 1 1 C 1S 0.27703 0.50632 0.11881 -0.12802 -0.40897 2 1PX 0.04602 -0.04464 0.03277 0.05727 0.03738 3 1PY -0.06275 -0.14400 0.08536 0.08325 -0.27838 4 1PZ 0.01261 -0.00502 0.01095 0.06220 0.00336 5 2 H 1S 0.11892 0.19672 0.08183 -0.05946 -0.27194 6 3 H 1S 0.11320 0.21079 0.07911 -0.01906 -0.28969 7 4 C 1S 0.27694 0.50609 -0.11986 -0.12801 0.40904 8 1PX 0.04584 -0.04504 -0.03287 0.05749 -0.03652 9 1PY 0.06293 0.14403 0.08494 -0.08304 -0.27849 10 1PZ 0.01252 -0.00516 -0.01090 0.06219 -0.00302 11 5 H 1S 0.11888 0.19656 -0.08230 -0.05938 0.27199 12 6 H 1S 0.11317 0.21062 -0.07952 -0.01904 0.28972 13 7 C 1S 0.34941 -0.08878 0.47064 0.36870 0.04129 14 1PX 0.04165 -0.11789 0.05614 -0.05860 0.16485 15 1PY -0.09837 0.03959 0.01120 0.08483 -0.02283 16 1PZ -0.05787 0.03540 -0.05759 0.12105 -0.05061 17 8 H 1S 0.12147 -0.01605 0.22680 0.21653 -0.00739 18 9 C 1S 0.42081 -0.30370 0.28812 -0.26960 0.18322 19 1PX -0.08908 -0.01607 -0.08346 -0.15026 0.01584 20 1PY -0.06868 0.06961 0.20442 0.20366 0.12110 21 1PZ 0.05898 -0.01153 0.06473 0.17742 0.00876 22 10 H 1S 0.13874 -0.12374 -0.13507 -0.18305 -0.11910 23 11 C 1S 0.42081 -0.30426 -0.28757 -0.26960 -0.18314 24 1PX -0.08928 -0.01565 0.08276 -0.14953 -0.01622 25 1PY 0.06834 -0.06925 0.20491 -0.20427 0.12117 26 1PZ 0.05902 -0.01169 -0.06467 0.17735 -0.00865 27 12 C 1S 0.34933 -0.08977 -0.47052 0.36867 -0.04135 28 1PX 0.04132 -0.11778 -0.05593 -0.05834 -0.16472 29 1PY 0.09855 -0.04004 0.01103 -0.08509 -0.02332 30 1PZ -0.05784 0.03555 0.05755 0.12099 0.05078 31 13 H 1S 0.13873 -0.12348 0.13531 -0.18304 0.11910 32 14 H 1S 0.16155 -0.00754 0.17523 0.23628 -0.03392 33 15 H 1S 0.12143 -0.01650 -0.22679 0.21650 0.00731 34 16 H 1S 0.16149 -0.00790 -0.17526 0.23629 0.03405 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 1 1 C 1S -0.14381 0.01023 -0.00301 -0.02072 0.02214 2 1PX 0.03192 -0.00572 -0.20033 0.10959 0.11651 3 1PY -0.09366 0.09555 0.04463 0.19085 -0.56123 4 1PZ 0.05005 -0.13625 0.42609 -0.22208 -0.02954 5 2 H 1S -0.12493 0.11900 -0.24204 0.19874 -0.17007 6 3 H 1S -0.07755 -0.02119 0.28217 -0.07453 -0.25516 7 4 C 1S 0.14379 0.01048 -0.00311 -0.02078 0.02203 8 1PX -0.03175 -0.00550 -0.20003 0.11011 0.11492 9 1PY -0.09366 -0.09584 -0.04467 -0.19076 0.56155 10 1PZ -0.04939 -0.13631 0.42624 -0.22200 -0.03031 11 5 H 1S 0.12456 0.11926 -0.24211 0.19876 -0.17005 12 6 H 1S 0.07775 -0.02116 0.28213 -0.07462 -0.25526 13 7 C 1S 0.23976 0.06020 -0.00935 -0.00415 0.02884 14 1PX -0.15012 0.01493 -0.08334 -0.24100 -0.00971 15 1PY 0.11873 0.34634 0.09857 0.04769 0.04810 16 1PZ 0.25314 -0.15515 0.15872 0.30678 0.14815 17 8 H 1S 0.18731 0.26320 0.05769 0.03530 0.03326 18 9 C 1S -0.28059 0.00129 0.02513 -0.01995 -0.01963 19 1PX -0.07016 0.12971 0.20780 0.18691 0.13999 20 1PY -0.16689 0.29748 -0.03758 -0.28578 0.05552 21 1PZ 0.11740 -0.23151 -0.13241 -0.16007 -0.07049 22 10 H 1S 0.25954 0.24402 0.13820 0.04733 0.10236 23 11 C 1S 0.28059 0.00145 0.02498 -0.01982 -0.01991 24 1PX 0.07074 0.13077 0.20754 0.18601 0.14055 25 1PY -0.16636 -0.29701 0.03846 0.28644 -0.05499 26 1PZ -0.11740 -0.23180 -0.13223 -0.16012 -0.07115 27 12 C 1S -0.23985 0.05997 -0.00910 -0.00426 0.02871 28 1PX 0.14968 0.01611 -0.08288 -0.24082 -0.00977 29 1PY 0.11962 -0.34609 -0.09892 -0.04869 -0.04999 30 1PZ -0.25294 -0.15559 0.15895 0.30682 0.14757 31 13 H 1S -0.25965 0.24383 0.13843 0.04709 0.10206 32 14 H 1S 0.24400 -0.14796 0.10451 0.23685 0.10567 33 15 H 1S -0.18748 0.26305 0.05774 0.03523 0.03452 34 16 H 1S -0.24392 -0.14812 0.10479 0.23686 0.10491 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44021 -0.42925 1 1 C 1S -0.02228 0.01003 0.00123 0.00355 0.00033 2 1PX 0.00037 -0.30486 0.11567 -0.16845 -0.15831 3 1PY -0.00452 0.03362 0.00230 -0.10888 0.00099 4 1PZ -0.04573 -0.18619 -0.27202 -0.04870 0.37590 5 2 H 1S 0.02429 0.08918 0.20088 -0.03171 -0.27949 6 3 H 1S -0.03545 0.02769 -0.20511 -0.00842 0.28238 7 4 C 1S 0.02242 0.01007 -0.00095 0.00360 -0.00036 8 1PX -0.00017 -0.30161 -0.12259 -0.16827 0.15873 9 1PY -0.00253 -0.03468 0.00137 0.10838 0.00094 10 1PZ 0.04522 -0.19286 0.26757 -0.04975 -0.37568 11 5 H 1S -0.02468 0.09419 -0.19865 -0.03095 0.27937 12 6 H 1S 0.03450 0.02230 0.20572 -0.00925 -0.28243 13 7 C 1S -0.05068 -0.00764 0.05260 0.00579 0.01052 14 1PX -0.08809 0.31172 0.11772 0.07406 0.10566 15 1PY 0.48466 -0.04620 0.01088 0.33018 0.05645 16 1PZ -0.11710 0.23000 -0.29183 -0.03794 -0.23673 17 8 H 1S 0.34738 -0.08569 0.05255 0.26987 0.06202 18 9 C 1S -0.06370 0.02395 -0.06535 0.04688 -0.02037 19 1PX 0.14321 0.28726 -0.24765 0.04246 -0.14743 20 1PY 0.00452 0.18546 -0.02324 -0.38708 0.00581 21 1PZ -0.20122 0.27396 0.20990 0.19879 0.13705 22 10 H 1S -0.12676 0.05119 0.27350 -0.22193 0.16233 23 11 C 1S 0.06367 0.02225 0.06582 0.04702 0.02022 24 1PX -0.14234 0.28203 0.25470 0.04211 0.14689 25 1PY 0.00358 -0.18396 -0.02757 0.38714 0.00494 26 1PZ 0.20144 0.27849 -0.20347 0.19794 -0.13805 27 12 C 1S 0.05078 -0.00641 -0.05277 0.00568 -0.01050 28 1PX 0.08683 0.31409 -0.10990 0.07432 -0.10629 29 1PY 0.48473 0.04638 0.01188 -0.32967 0.05736 30 1PZ 0.11816 0.22252 0.29752 -0.03689 0.23676 31 13 H 1S 0.12711 0.05763 -0.27175 -0.22306 -0.16149 32 14 H 1S -0.18647 0.09379 -0.19919 -0.15903 -0.18422 33 15 H 1S -0.34733 -0.08408 -0.05505 0.26957 -0.06314 34 16 H 1S 0.18687 0.08863 0.20169 -0.15798 0.18479 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.02382 0.07576 0.04514 0.07034 -0.05856 2 1PX 0.22878 0.47191 0.21228 0.48770 -0.34844 3 1PY -0.02000 0.10127 0.04226 0.07125 -0.05691 4 1PZ 0.11313 0.18337 0.09022 0.19737 -0.14660 5 2 H 1S -0.07507 0.02512 0.04280 -0.03112 0.00190 6 3 H 1S -0.05203 0.01136 0.04876 -0.04299 -0.00077 7 4 C 1S 0.02729 0.07444 0.04557 -0.06989 0.05839 8 1PX -0.20699 0.48253 0.21591 -0.48670 0.34846 9 1PY -0.02536 -0.09867 -0.04203 0.06933 -0.05570 10 1PZ -0.10468 0.18810 0.09145 -0.19663 0.14628 11 5 H 1S 0.07623 0.02186 0.04267 0.03144 -0.00199 12 6 H 1S 0.05231 0.00881 0.04833 0.04312 0.00082 13 7 C 1S 0.05654 -0.04580 -0.08128 -0.01848 0.04931 14 1PX -0.46664 0.04587 0.47951 -0.02866 -0.34797 15 1PY -0.15976 0.04197 0.14532 0.00687 -0.09874 16 1PZ -0.26538 -0.03646 0.28379 -0.02056 -0.18009 17 8 H 1S -0.04110 0.00964 0.00714 -0.00187 0.02127 18 9 C 1S 0.00064 0.00636 -0.00428 0.01676 0.05370 19 1PX -0.19853 0.34638 -0.22980 0.34284 0.30367 20 1PY -0.03512 0.02316 -0.04774 0.00966 0.00337 21 1PZ -0.24721 0.30246 -0.20993 0.29187 0.29864 22 10 H 1S -0.05393 -0.00540 -0.03361 0.01088 0.00103 23 11 C 1S -0.00033 0.00637 -0.00422 -0.01678 -0.05364 24 1PX 0.21456 0.33697 -0.22803 -0.34435 -0.30375 25 1PY -0.03539 -0.02049 0.04695 0.00889 0.00241 26 1PZ 0.26094 0.29060 -0.20817 -0.29308 -0.29846 27 12 C 1S -0.05848 -0.04312 -0.08129 0.01794 -0.04920 28 1PX 0.46911 0.02455 0.48011 0.03179 0.34798 29 1PY -0.16024 -0.03454 -0.14402 0.00599 -0.09765 30 1PZ 0.26330 -0.04855 0.28350 0.02249 0.17975 31 13 H 1S 0.05351 -0.00790 -0.03349 -0.01107 -0.00098 32 14 H 1S 0.00436 -0.09721 0.01225 -0.07273 -0.01732 33 15 H 1S 0.04152 0.00782 0.00705 0.00183 -0.02129 34 16 H 1S -0.00888 -0.09685 0.01180 0.07278 0.01735 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.01088 0.00312 -0.20531 -0.02367 0.01606 2 1PX -0.00027 0.01147 -0.06793 0.17289 0.00047 3 1PY 0.02360 0.00174 0.62728 -0.02527 0.01636 4 1PZ -0.00046 -0.00452 -0.02889 -0.39915 -0.04786 5 2 H 1S -0.00325 -0.00741 -0.16899 -0.36470 -0.06345 6 3 H 1S -0.00911 0.00542 -0.16287 0.41359 0.02808 7 4 C 1S 0.01089 0.00308 0.20510 -0.02621 0.01630 8 1PX 0.00020 0.01137 0.06838 0.17143 0.00057 9 1PY 0.02359 -0.00199 0.62769 0.01734 -0.01602 10 1PZ 0.00052 -0.00453 0.02309 -0.39945 -0.04767 11 5 H 1S 0.00332 -0.00752 0.16423 -0.36669 -0.06331 12 6 H 1S 0.00903 0.00530 0.16802 0.41124 0.02802 13 7 C 1S -0.03965 -0.14407 0.02901 -0.01890 0.14574 14 1PX -0.13053 -0.22039 0.00093 -0.00934 0.11065 15 1PY 0.22580 0.08864 0.00235 0.04002 -0.40401 16 1PZ 0.02726 0.31201 0.00545 -0.01822 0.07880 17 8 H 1S -0.24693 0.04582 -0.02686 -0.02811 0.29801 18 9 C 1S -0.14334 0.07231 0.00648 0.02410 -0.24282 19 1PX -0.05833 -0.29693 -0.00667 -0.00124 0.07330 20 1PY 0.56915 0.06127 -0.03689 0.01757 -0.15056 21 1PZ 0.04767 0.29519 -0.00622 0.00468 -0.07024 22 10 H 1S 0.11097 0.31080 -0.01459 -0.02070 0.16604 23 11 C 1S 0.14345 0.07183 -0.00603 0.02416 -0.24113 24 1PX 0.05591 -0.29642 0.00659 -0.00115 0.07132 25 1PY 0.56928 -0.06315 -0.03716 -0.01694 0.15079 26 1PZ -0.04703 0.29520 0.00644 0.00453 -0.06921 27 12 C 1S 0.03944 -0.14389 -0.02938 -0.01847 0.14475 28 1PX 0.12949 -0.21996 -0.00119 -0.00910 0.10810 29 1PY 0.22609 -0.08987 0.00151 -0.04008 0.40410 30 1PZ -0.02671 0.31174 -0.00562 -0.01839 0.08089 31 13 H 1S -0.11060 0.31087 0.01442 -0.02086 0.16604 32 14 H 1S 0.07510 -0.20603 -0.01924 0.03872 -0.28534 33 15 H 1S 0.24698 0.04534 0.02627 -0.02847 0.29874 34 16 H 1S -0.07532 -0.20579 0.01988 0.03860 -0.28650 26 27 28 29 30 V V V V V Eigenvalues -- 0.21824 0.22492 0.22902 0.23496 0.23825 1 1 C 1S 0.00708 -0.08901 0.09904 0.47092 0.02668 2 1PX -0.01914 0.03852 -0.02264 -0.13201 0.00507 3 1PY -0.00767 0.02382 0.06785 -0.03108 -0.04038 4 1PZ -0.00273 -0.01453 -0.01958 0.06214 -0.02913 5 2 H 1S -0.00435 0.03598 -0.10335 -0.25331 -0.01876 6 3 H 1S -0.00311 0.07171 -0.07815 -0.40777 0.02337 7 4 C 1S -0.00711 0.08898 0.09942 -0.47063 -0.02697 8 1PX 0.01921 -0.03851 -0.02237 0.13192 -0.00488 9 1PY -0.00757 0.02374 -0.06802 -0.03098 -0.04014 10 1PZ 0.00281 0.01452 -0.01960 -0.06242 0.02917 11 5 H 1S 0.00445 -0.03596 -0.10377 0.25286 0.01902 12 6 H 1S 0.00308 -0.07164 -0.07832 0.40763 -0.02307 13 7 C 1S 0.21290 -0.16709 0.39976 0.00839 0.18653 14 1PX 0.23182 0.01905 -0.04608 0.01079 -0.05134 15 1PY -0.03700 0.11600 0.14259 0.01542 0.36967 16 1PZ -0.34160 -0.15108 0.14494 0.01119 -0.00785 17 8 H 1S -0.14940 -0.00133 -0.38450 -0.00021 -0.43418 18 9 C 1S -0.35151 0.34048 -0.00617 0.07368 0.15120 19 1PX 0.24843 0.13157 0.05837 0.04251 -0.07822 20 1PY -0.03046 -0.05503 -0.03322 0.00476 -0.28482 21 1PZ -0.17363 -0.15551 -0.08055 -0.07036 0.10166 22 10 H 1S -0.04818 0.39980 -0.05164 0.11440 -0.10997 23 11 C 1S 0.35261 -0.34042 -0.00655 -0.07388 -0.15165 24 1PX -0.24896 -0.13142 0.05829 -0.04259 0.07906 25 1PY -0.03205 -0.05562 0.03325 0.00476 -0.28417 26 1PZ 0.17436 0.15559 -0.08056 0.07042 -0.10162 27 12 C 1S -0.21362 0.16686 0.39966 -0.00820 -0.18666 28 1PX -0.23221 -0.01944 -0.04554 -0.01072 0.05034 29 1PY -0.04040 0.11564 -0.14250 0.01527 0.36985 30 1PZ 0.34139 0.15096 0.14469 -0.01120 0.00777 31 13 H 1S 0.04790 -0.39979 -0.05179 -0.11412 0.11058 32 14 H 1S 0.20230 0.31422 -0.32134 0.00301 -0.02449 33 15 H 1S 0.14762 0.00130 -0.38413 0.00000 0.43427 34 16 H 1S -0.20094 -0.31386 -0.32127 -0.00308 0.02486 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S -0.04525 0.10366 -0.36023 -0.06455 2 1PX 0.00385 0.16459 0.05088 -0.01037 3 1PY -0.03324 -0.00818 -0.27266 -0.01604 4 1PZ 0.00755 -0.45052 0.05259 -0.00115 5 2 H 1S 0.04580 -0.42216 0.37873 0.05646 6 3 H 1S 0.04095 0.27455 0.32829 0.05574 7 4 C 1S -0.04498 -0.11138 -0.35812 0.06500 8 1PX 0.00370 -0.16338 0.05365 0.01034 9 1PY 0.03324 -0.00227 0.27316 -0.01635 10 1PZ 0.00739 0.45179 0.04239 0.00115 11 5 H 1S 0.04554 0.43040 0.36969 -0.05689 12 6 H 1S 0.04078 -0.26762 0.33446 -0.05620 13 7 C 1S 0.09229 0.00235 0.10191 0.31152 14 1PX 0.12641 0.00416 -0.04624 -0.02329 15 1PY 0.14320 -0.02442 -0.01126 -0.08973 16 1PZ -0.22851 0.01103 0.05691 0.17353 17 8 H 1S -0.19883 0.02357 -0.06189 -0.10408 18 9 C 1S -0.29824 -0.01248 0.01776 0.06279 19 1PX -0.06766 0.01068 0.03860 0.19789 20 1PY -0.24339 0.02388 0.01490 0.05249 21 1PZ 0.12809 -0.01428 -0.02875 -0.26124 22 10 H 1S 0.39641 0.01036 -0.05121 0.28373 23 11 C 1S -0.29821 0.01284 0.01745 -0.06270 24 1PX -0.06840 -0.00991 0.03847 -0.19809 25 1PY 0.24354 0.02354 -0.01507 0.05159 26 1PZ 0.12824 0.01367 -0.02859 0.26136 27 12 C 1S 0.09259 0.00005 0.10154 -0.31186 28 1PX 0.12695 -0.00512 -0.04619 0.02365 29 1PY -0.14312 -0.02435 0.01133 -0.08948 30 1PZ -0.22901 -0.00979 0.05701 -0.17363 31 13 H 1S 0.39629 -0.01145 -0.05152 -0.28377 32 14 H 1S 0.17186 -0.01736 -0.12846 -0.38422 33 15 H 1S -0.19949 -0.02521 -0.06138 0.10433 34 16 H 1S 0.17215 0.01452 -0.12835 0.38449 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX -0.01117 1.02285 3 1PY 0.05836 -0.00968 1.02271 4 1PZ -0.00610 -0.03904 -0.00817 1.11570 5 2 H 1S 0.55443 0.14382 0.39633 -0.69535 0.85616 6 3 H 1S 0.55472 -0.38463 0.39834 0.59483 -0.01058 7 4 C 1S 0.30557 0.07455 -0.49422 0.03050 -0.00744 8 1PX 0.07341 0.66172 0.05372 0.22483 -0.01683 9 1PY 0.49442 -0.04985 -0.64642 -0.01935 -0.01205 10 1PZ 0.03004 0.22457 0.02085 0.19349 0.00266 11 5 H 1S -0.00746 -0.01685 0.01201 0.00264 -0.02616 12 6 H 1S -0.00971 -0.01898 0.01498 -0.01896 0.07693 13 7 C 1S 0.01378 0.13457 0.01968 0.04812 0.00666 14 1PX -0.10901 -0.39932 -0.08644 -0.17382 -0.01384 15 1PY -0.04845 -0.14960 -0.01770 -0.05828 -0.00273 16 1PZ -0.06678 -0.22201 -0.05032 -0.09436 -0.01076 17 8 H 1S -0.00498 -0.00255 0.00105 -0.00026 0.00617 18 9 C 1S -0.00181 -0.00221 -0.00068 0.00572 0.00072 19 1PX 0.02101 -0.00777 0.02385 0.00273 0.02820 20 1PY 0.00432 0.00045 0.00603 0.00785 0.00433 21 1PZ 0.02368 -0.01328 0.02094 0.00326 0.02076 22 10 H 1S 0.00346 0.00329 0.00007 0.00161 0.00308 23 11 C 1S -0.00625 -0.01329 -0.00014 -0.00548 0.00161 24 1PX 0.03936 0.21602 0.02969 0.08628 -0.00248 25 1PY -0.00573 -0.02283 -0.00578 -0.01095 -0.00099 26 1PZ 0.02949 0.17235 0.02491 0.06737 -0.00104 27 12 C 1S -0.00427 -0.03243 -0.00098 -0.01396 0.00880 28 1PX -0.00868 0.00875 -0.02249 0.00302 -0.03339 29 1PY -0.00409 -0.00739 0.01012 -0.00281 0.01334 30 1PZ -0.01253 -0.01813 -0.01458 -0.00980 -0.01839 31 13 H 1S 0.00421 0.02528 0.00146 0.00861 0.00670 32 14 H 1S 0.00531 0.02223 -0.00133 0.01235 0.00108 33 15 H 1S 0.00902 -0.00539 -0.01366 -0.00213 -0.00232 34 16 H 1S -0.00851 -0.05380 -0.00743 -0.01925 0.00253 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S -0.00972 1.11902 8 1PX -0.01906 -0.01106 1.02284 9 1PY -0.01503 -0.05839 0.00962 1.02279 10 1PZ -0.01896 -0.00605 -0.03898 0.00813 1.11574 11 5 H 1S 0.07690 0.55448 0.14478 -0.39673 -0.69488 12 6 H 1S -0.02605 0.55474 -0.38299 -0.39881 0.59559 13 7 C 1S -0.00043 -0.00427 -0.03246 0.00086 -0.01399 14 1PX -0.02492 -0.00869 0.00858 0.02250 0.00304 15 1PY -0.00043 0.00407 0.00736 0.01023 0.00282 16 1PZ -0.01255 -0.01255 -0.01820 0.01453 -0.00978 17 8 H 1S 0.00681 0.00904 -0.00548 0.01367 -0.00215 18 9 C 1S 0.00802 -0.00624 -0.01332 0.00010 -0.00548 19 1PX 0.03165 0.03930 0.21633 -0.02895 0.08625 20 1PY 0.00801 0.00585 0.02357 -0.00578 0.01122 21 1PZ 0.03359 0.02948 0.17274 -0.02434 0.06742 22 10 H 1S 0.00248 0.00421 0.02533 -0.00138 0.00860 23 11 C 1S 0.00204 -0.00181 -0.00221 0.00068 0.00571 24 1PX -0.00866 0.02102 -0.00761 -0.02391 0.00272 25 1PY 0.00210 -0.00426 -0.00052 0.00594 -0.00783 26 1PZ -0.00719 0.02366 -0.01315 -0.02097 0.00323 27 12 C 1S 0.00898 0.01368 0.13446 -0.01918 0.04795 28 1PX -0.03449 -0.10897 -0.40022 0.08513 -0.17373 29 1PY 0.01415 0.04805 0.14850 -0.01697 0.05762 30 1PZ -0.02082 -0.06660 -0.22191 0.04950 -0.09415 31 13 H 1S 0.00015 0.00346 0.00330 -0.00006 0.00160 32 14 H 1S 0.00606 -0.00851 -0.05387 0.00725 -0.01923 33 15 H 1S -0.00198 -0.00498 -0.00257 -0.00106 -0.00024 34 16 H 1S 0.00584 0.00531 0.02226 0.00137 0.01236 11 12 13 14 15 11 5 H 1S 0.85613 12 6 H 1S -0.01060 0.86256 13 7 C 1S 0.00884 0.00895 1.12397 14 1PX -0.03342 -0.03429 -0.03124 0.98514 15 1PY -0.01348 -0.01420 0.03043 0.00276 1.08815 16 1PZ -0.01844 -0.02077 0.03545 -0.02434 -0.04798 17 8 H 1S -0.00233 -0.00196 0.55286 -0.07404 0.80666 18 9 C 1S 0.00161 0.00203 0.29852 0.33450 -0.25546 19 1PX -0.00247 -0.00864 -0.36458 0.19507 0.34441 20 1PY 0.00098 -0.00213 0.23812 0.30695 -0.06532 21 1PZ -0.00103 -0.00719 0.25172 0.62797 -0.12667 22 10 H 1S 0.00669 0.00015 0.03981 0.05919 -0.02657 23 11 C 1S 0.00072 0.00801 -0.00276 -0.00242 0.01311 24 1PX 0.02827 0.03157 -0.00707 0.00222 0.01874 25 1PY -0.00425 -0.00789 -0.00749 -0.02567 0.01551 26 1PZ 0.02081 0.03346 -0.01580 -0.02080 0.00111 27 12 C 1S 0.00667 -0.00044 -0.03374 0.04128 0.02950 28 1PX -0.01394 -0.02487 0.04148 -0.22930 -0.07264 29 1PY 0.00269 0.00036 -0.02940 0.07182 0.02695 30 1PZ -0.01083 -0.01251 0.01852 -0.12779 -0.04474 31 13 H 1S 0.00308 0.00246 -0.01270 -0.01421 0.00699 32 14 H 1S 0.00253 0.00586 0.55216 -0.24632 -0.30713 33 15 H 1S 0.00621 0.00681 0.01342 -0.01319 -0.00997 34 16 H 1S 0.00102 0.00613 0.00452 -0.00082 -0.01639 16 17 18 19 20 16 1PZ 1.07110 17 8 H 1S -0.10534 0.86535 18 9 C 1S -0.27037 -0.01343 1.10056 19 1PX 0.51700 0.01606 0.05274 1.00948 20 1PY -0.17985 -0.00249 0.02909 0.02696 0.99320 21 1PZ 0.07693 -0.00264 -0.03459 -0.00517 -0.02305 22 10 H 1S -0.01999 -0.01274 -0.01954 -0.00769 0.01993 23 11 C 1S -0.00890 0.04892 0.28490 0.01742 -0.48754 24 1PX -0.01474 0.00295 0.01574 0.36977 -0.01188 25 1PY 0.00066 0.06705 0.48759 0.01530 -0.64804 26 1PZ -0.01487 0.00972 0.03101 0.24239 -0.01634 27 12 C 1S 0.01849 0.01343 -0.00276 -0.00710 0.00747 28 1PX -0.12811 -0.01325 -0.00240 0.00219 0.02563 29 1PY 0.04442 0.00994 -0.01311 -0.01878 0.01554 30 1PZ -0.11507 -0.00219 -0.00891 -0.01479 -0.00071 31 13 H 1S 0.02011 -0.01991 0.56720 0.42491 0.38095 32 14 H 1S 0.70762 -0.00635 0.00167 0.02994 -0.00601 33 15 H 1S -0.00217 0.00219 0.04893 0.00322 -0.06705 34 16 H 1S 0.00241 0.00060 -0.01653 -0.03885 0.01702 21 22 23 24 25 21 1PZ 1.05072 22 10 H 1S -0.01000 0.86250 23 11 C 1S 0.03075 0.56718 1.10054 24 1PX 0.24243 0.42613 0.05282 1.00964 25 1PY 0.01671 -0.37916 -0.02888 -0.02689 0.99297 26 1PZ 0.31145 -0.56429 -0.03464 -0.00530 0.02303 27 12 C 1S -0.01580 -0.01270 0.29857 -0.36362 -0.23958 28 1PX -0.02078 -0.01417 0.33350 0.19785 -0.30627 29 1PY -0.00117 -0.00705 0.25682 -0.34387 -0.06776 30 1PZ -0.01489 0.02011 -0.27033 0.51618 0.18167 31 13 H 1S -0.56398 -0.01510 -0.01954 -0.00762 -0.01996 32 14 H 1S 0.00069 0.00759 -0.01652 -0.03878 -0.01714 33 15 H 1S 0.00971 -0.01993 -0.01342 0.01601 0.00254 34 16 H 1S -0.03440 0.07760 0.00167 0.02992 0.00612 26 27 28 29 30 26 1PZ 1.05068 27 12 C 1S 0.25180 1.12396 28 1PX 0.62734 -0.03113 0.98524 29 1PY 0.12883 -0.03055 -0.00310 1.08810 30 1PZ 0.07685 0.03544 -0.02443 0.04789 1.07121 31 13 H 1S -0.01000 0.03983 0.05903 0.02680 -0.02002 32 14 H 1S -0.03438 0.00453 -0.00090 0.01641 0.00242 33 15 H 1S -0.00267 0.55284 -0.07144 -0.80682 -0.10599 34 16 H 1S 0.00067 0.55219 -0.24732 0.30576 0.70783 31 32 33 34 31 13 H 1S 0.86249 32 14 H 1S 0.07758 0.85080 33 15 H 1S -0.01274 0.00059 0.86534 34 16 H 1S 0.00758 0.04881 -0.00633 0.85079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX 0.00000 1.02285 3 1PY 0.00000 0.00000 1.02271 4 1PZ 0.00000 0.00000 0.00000 1.11570 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85616 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86255 7 4 C 1S 0.00000 1.11902 8 1PX 0.00000 0.00000 1.02284 9 1PY 0.00000 0.00000 0.00000 1.02279 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11574 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85613 12 6 H 1S 0.00000 0.86256 13 7 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98514 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08815 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07110 17 8 H 1S 0.00000 0.86535 18 9 C 1S 0.00000 0.00000 1.10056 19 1PX 0.00000 0.00000 0.00000 1.00948 20 1PY 0.00000 0.00000 0.00000 0.00000 0.99320 21 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PZ 1.05072 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.10054 24 1PX 0.00000 0.00000 0.00000 1.00964 25 1PY 0.00000 0.00000 0.00000 0.00000 0.99297 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.05068 27 12 C 1S 0.00000 1.12396 28 1PX 0.00000 0.00000 0.98524 29 1PY 0.00000 0.00000 0.00000 1.08810 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.07121 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86249 32 14 H 1S 0.00000 0.85080 33 15 H 1S 0.00000 0.00000 0.86534 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.11900 2 1PX 1.02285 3 1PY 1.02271 4 1PZ 1.11570 5 2 H 1S 0.85616 6 3 H 1S 0.86255 7 4 C 1S 1.11902 8 1PX 1.02284 9 1PY 1.02279 10 1PZ 1.11574 11 5 H 1S 0.85613 12 6 H 1S 0.86256 13 7 C 1S 1.12397 14 1PX 0.98514 15 1PY 1.08815 16 1PZ 1.07110 17 8 H 1S 0.86535 18 9 C 1S 1.10056 19 1PX 1.00948 20 1PY 0.99320 21 1PZ 1.05072 22 10 H 1S 0.86250 23 11 C 1S 1.10054 24 1PX 1.00964 25 1PY 0.99297 26 1PZ 1.05068 27 12 C 1S 1.12396 28 1PX 0.98524 29 1PY 1.08810 30 1PZ 1.07121 31 13 H 1S 0.86249 32 14 H 1S 0.85080 33 15 H 1S 0.86534 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280263 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856156 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862546 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280392 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856132 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862560 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268363 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865348 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.153964 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862501 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.153841 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268520 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862494 0.000000 0.000000 0.000000 14 H 0.000000 0.850797 0.000000 0.000000 15 H 0.000000 0.000000 0.865337 0.000000 16 H 0.000000 0.000000 0.000000 0.850787 Mulliken charges: 1 1 C -0.280263 2 H 0.143844 3 H 0.137454 4 C -0.280392 5 H 0.143868 6 H 0.137440 7 C -0.268363 8 H 0.134652 9 C -0.153964 10 H 0.137499 11 C -0.153841 12 C -0.268520 13 H 0.137506 14 H 0.149203 15 H 0.134663 16 H 0.149213 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001035 4 C 0.000916 7 C 0.015492 9 C -0.016459 11 C -0.016342 12 C 0.015356 APT charges: 1 1 C -0.303678 2 H 0.135675 3 H 0.150719 4 C -0.303852 5 H 0.135742 6 H 0.150672 7 C -0.219581 8 H 0.154940 9 C -0.194598 10 H 0.154236 11 C -0.194147 12 C -0.219893 13 H 0.154307 14 H 0.122209 15 H 0.154905 16 H 0.122269 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017284 4 C -0.017438 7 C 0.057568 9 C -0.040292 11 C -0.039911 12 C 0.057281 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0004 Z= 0.1478 Tot= 0.5517 N-N= 1.440471551668D+02 E-N=-2.461441656501D+02 KE=-2.102711534424D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057669 -1.075212 2 O -0.952668 -0.971436 3 O -0.926235 -0.941274 4 O -0.805964 -0.818321 5 O -0.751846 -0.777573 6 O -0.656493 -0.680199 7 O -0.619266 -0.613090 8 O -0.588256 -0.586489 9 O -0.530481 -0.499590 10 O -0.512340 -0.489803 11 O -0.501747 -0.505152 12 O -0.462290 -0.453825 13 O -0.461051 -0.480587 14 O -0.440213 -0.447706 15 O -0.429251 -0.457711 16 O -0.327556 -0.360861 17 O -0.325327 -0.354729 18 V 0.017324 -0.260068 19 V 0.030667 -0.254564 20 V 0.098264 -0.218325 21 V 0.184946 -0.168047 22 V 0.193664 -0.188146 23 V 0.209696 -0.151707 24 V 0.210100 -0.237059 25 V 0.216292 -0.211583 26 V 0.218239 -0.178862 27 V 0.224917 -0.243725 28 V 0.229016 -0.244551 29 V 0.234956 -0.245865 30 V 0.238251 -0.189009 31 V 0.239732 -0.207073 32 V 0.244456 -0.201747 33 V 0.244617 -0.228602 34 V 0.249276 -0.209638 Total kinetic energy from orbitals=-2.102711534424D+01 Exact polarizability: 62.759 -0.006 67.155 -6.716 -0.014 33.558 Approx polarizability: 52.475 -0.005 60.149 -7.644 -0.017 24.971 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 --- -948.6214 -3.4818 -2.4584 -0.3109 -0.0062 1.0975 Low frequencies --- 2.1889 145.1039 200.5081 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5139017 4.9022773 3.6314988 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 -- -948.6214 145.1038 200.5081 Red. masses -- 6.8313 2.0456 4.7251 Frc consts -- 3.6219 0.0254 0.1119 IR Inten -- 15.7380 0.5785 2.1952 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.14 0.12 -0.07 -0.04 0.16 0.01 0.21 0.09 2 1 -0.19 -0.05 -0.08 -0.20 0.21 0.29 -0.17 0.30 0.09 3 1 -0.19 -0.05 -0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 4 6 0.31 -0.14 0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 5 1 -0.19 0.05 -0.08 0.20 0.21 -0.30 0.17 0.30 -0.09 6 1 -0.19 0.05 -0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 7 6 -0.33 -0.09 -0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 8 1 -0.10 -0.06 -0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 9 6 0.03 -0.11 -0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 10 1 0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 11 6 0.03 0.11 -0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 12 6 -0.33 0.09 -0.09 -0.07 0.05 0.05 0.24 -0.14 0.10 13 1 0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 14 1 0.25 0.07 0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 15 1 -0.10 0.06 -0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 16 1 0.25 -0.07 0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 4 5 6 A A A Frequencies -- 272.2494 355.0266 406.8189 Red. masses -- 2.6565 2.7487 2.0293 Frc consts -- 0.1160 0.2041 0.1979 IR Inten -- 0.4122 0.6347 1.2537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 -0.03 0.02 2 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 0.18 -0.06 0.01 3 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 0.17 0.03 0.01 4 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 5 1 -0.20 0.00 0.06 0.09 0.01 -0.01 -0.18 -0.06 -0.01 6 1 -0.03 0.01 0.13 0.09 0.01 -0.01 -0.17 0.03 -0.01 7 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 0.05 0.01 0.06 8 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 -0.06 0.00 0.09 9 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 10 1 0.33 0.04 0.21 -0.19 0.10 -0.10 0.39 -0.01 0.36 11 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 0.03 0.12 12 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 -0.05 0.01 -0.06 13 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 -0.39 -0.01 -0.36 14 1 -0.13 0.22 -0.14 0.02 0.47 0.07 0.28 -0.02 0.13 15 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 0.06 0.00 -0.09 16 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 -0.29 -0.02 -0.13 7 8 9 A A A Frequencies -- 467.4564 592.3884 661.9940 Red. masses -- 3.6325 2.3566 1.0869 Frc consts -- 0.4677 0.4872 0.2806 IR Inten -- 3.5613 3.2340 5.9934 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 2 1 0.29 -0.05 0.11 -0.04 0.01 0.00 0.47 -0.07 0.08 3 1 0.29 -0.06 0.14 0.00 0.00 0.01 -0.41 0.07 -0.29 4 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 0.05 5 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 0.47 0.08 0.08 6 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 -0.08 -0.29 7 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 8 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 9 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 10 1 -0.25 0.07 -0.22 -0.22 0.04 0.08 0.03 0.00 0.01 11 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 12 6 0.09 0.02 0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 13 1 0.25 0.07 0.22 0.22 0.05 -0.08 0.03 0.00 0.01 14 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 15 1 0.09 0.02 0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 16 1 0.01 0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 10 11 12 A A A Frequencies -- 712.9186 796.7691 863.1568 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7748 0.0026 9.0543 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.02 -0.01 0.01 -0.01 0.00 0.03 2 1 -0.01 0.02 0.02 0.03 0.02 0.03 -0.04 -0.42 -0.26 3 1 0.04 -0.01 0.04 0.06 -0.02 0.04 0.21 0.42 -0.16 4 6 0.03 0.00 0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 5 1 -0.01 -0.02 0.02 -0.03 0.02 -0.03 -0.05 0.42 -0.26 6 1 0.04 0.01 0.04 -0.06 -0.02 -0.04 0.22 -0.42 -0.16 7 6 -0.01 0.04 -0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 8 1 0.32 0.10 0.31 0.41 0.11 0.33 0.00 0.00 0.00 9 6 -0.05 0.01 -0.03 -0.07 -0.02 -0.03 -0.01 0.00 0.00 10 1 0.28 -0.02 0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 11 6 -0.05 -0.01 -0.03 0.07 -0.02 0.03 -0.01 0.00 0.00 12 6 0.00 -0.04 -0.02 0.02 0.03 0.03 0.00 0.00 0.00 13 1 0.28 0.03 0.24 0.05 -0.01 0.06 0.03 0.00 0.03 14 1 -0.29 -0.16 -0.18 -0.36 -0.14 -0.20 0.02 -0.01 0.01 15 1 0.32 -0.10 0.31 -0.40 0.11 -0.33 0.00 0.00 0.01 16 1 -0.29 0.16 -0.18 0.36 -0.14 0.20 0.02 0.01 0.01 13 14 15 A A A Frequencies -- 897.9826 924.2166 927.0323 Red. masses -- 1.2696 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9010 26.7767 0.8792 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 2 1 -0.23 0.01 -0.07 -0.09 -0.02 -0.03 0.46 0.02 0.13 3 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.03 -0.25 4 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 5 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 -0.46 0.02 -0.13 6 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 7 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 8 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 9 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 10 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 11 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 12 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 13 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 -0.02 -0.03 14 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 15 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 16 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 16 17 18 A A A Frequencies -- 954.7025 973.5361 1035.6142 Red. masses -- 1.3242 1.4212 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4548 2.0763 0.7637 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 2 1 0.21 0.02 0.07 -0.04 0.01 0.00 0.29 0.10 0.10 3 1 0.21 0.02 0.10 0.00 -0.02 0.01 0.28 0.05 0.16 4 6 0.02 0.03 0.01 -0.01 0.00 0.00 0.04 0.00 0.02 5 1 0.20 -0.02 0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 6 1 0.21 -0.02 0.11 0.00 -0.02 -0.01 -0.28 0.05 -0.16 7 6 0.01 -0.10 0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 8 1 0.04 -0.11 -0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 9 6 -0.04 -0.02 -0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 10 1 0.10 -0.11 0.17 0.48 -0.03 0.42 0.03 0.07 0.00 11 6 -0.04 0.02 -0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 12 6 0.01 0.10 0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 13 1 0.10 0.11 0.17 -0.48 -0.03 -0.42 -0.03 0.07 0.00 14 1 -0.31 0.23 0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 15 1 0.04 0.11 -0.42 -0.17 0.01 -0.05 0.19 -0.08 0.27 16 1 -0.31 -0.23 0.01 0.20 0.00 0.07 0.39 -0.02 0.12 19 20 21 A A A Frequencies -- 1047.8404 1092.2657 1092.6959 Red. masses -- 1.4827 1.2197 1.3239 Frc consts -- 0.9591 0.8574 0.9314 IR Inten -- 10.1507 105.0650 8.4054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.02 0.01 0.02 -0.10 -0.01 -0.03 2 1 0.20 0.04 0.05 -0.27 -0.08 -0.09 0.43 0.03 0.09 3 1 0.13 0.02 0.08 -0.24 -0.05 -0.12 0.33 0.11 0.17 4 6 0.03 0.00 0.01 0.06 -0.01 0.03 0.07 -0.01 0.01 5 1 -0.20 0.04 -0.05 -0.43 0.08 -0.12 -0.24 -0.01 -0.04 6 1 -0.13 0.01 -0.08 -0.36 0.09 -0.18 -0.18 0.07 -0.09 7 6 -0.01 0.10 -0.04 0.04 0.01 0.04 -0.07 -0.04 -0.05 8 1 -0.39 0.05 0.28 -0.17 -0.03 -0.12 0.37 0.04 0.13 9 6 -0.01 -0.06 0.07 0.01 0.02 -0.02 0.01 0.01 0.01 10 1 0.04 -0.20 0.06 0.00 -0.04 0.00 0.00 0.09 -0.04 11 6 0.01 -0.06 -0.07 0.00 -0.01 -0.03 -0.01 0.02 0.00 12 6 0.01 0.10 0.04 0.07 -0.03 0.05 0.04 -0.03 0.02 13 1 -0.04 -0.20 -0.06 0.00 0.07 0.01 0.00 0.06 0.03 14 1 0.15 -0.31 -0.10 -0.25 -0.02 -0.07 0.40 0.15 0.17 15 1 0.39 0.05 -0.28 -0.32 0.04 -0.17 -0.25 0.02 -0.05 16 1 -0.15 -0.31 0.10 -0.40 0.08 -0.14 -0.23 0.12 -0.12 22 23 24 A A A Frequencies -- 1132.4207 1176.4739 1247.8719 Red. masses -- 1.4927 1.2990 1.1549 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3246 3.2360 0.8771 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 2 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 -0.01 0.01 0.00 3 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 4 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 5 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 6 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 7 6 0.01 0.00 0.00 0.04 -0.04 -0.02 0.05 0.00 -0.05 8 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 9 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 10 1 0.01 -0.01 0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 11 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 12 6 -0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 13 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 -0.26 0.55 0.22 14 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 15 1 0.03 0.00 0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 16 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 25 26 27 A A A Frequencies -- 1298.0938 1306.1291 1324.1621 Red. masses -- 1.1634 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1945 0.3230 23.8735 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 -0.07 0.00 2 1 0.02 -0.01 0.00 -0.11 0.44 0.22 -0.15 0.41 0.26 3 1 0.03 0.00 0.02 0.08 0.43 -0.23 0.07 0.39 -0.28 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.07 0.00 5 1 0.02 0.01 0.00 -0.11 -0.44 0.22 0.15 0.41 -0.26 6 1 0.03 0.00 0.02 0.08 -0.43 -0.23 -0.07 0.39 0.29 7 6 -0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 8 1 -0.16 0.01 0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 9 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 10 1 0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 -0.01 0.00 11 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 12 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 13 1 0.19 -0.29 -0.16 0.00 -0.01 -0.01 0.00 -0.01 0.00 14 1 -0.19 0.42 0.12 -0.04 -0.02 -0.01 0.01 0.02 0.01 15 1 -0.16 -0.02 0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 16 1 -0.19 -0.42 0.12 -0.04 0.02 -0.01 -0.01 0.02 -0.01 28 29 30 A A A Frequencies -- 1328.2357 1388.7661 1444.0042 Red. masses -- 1.1035 2.1705 3.9006 Frc consts -- 1.1471 2.4665 4.7920 IR Inten -- 9.6836 15.5323 1.3744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.07 0.26 -0.03 2 1 0.00 0.02 0.01 0.08 -0.03 -0.02 0.30 -0.05 -0.12 3 1 0.00 0.00 -0.01 0.05 -0.02 0.08 0.14 -0.04 0.31 4 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.07 -0.26 -0.03 5 1 0.00 0.02 -0.01 0.08 0.03 -0.02 0.30 0.06 -0.12 6 1 0.00 0.00 0.01 0.05 0.02 0.08 0.14 0.04 0.31 7 6 -0.03 0.02 0.03 -0.10 0.07 0.12 0.03 0.08 0.06 8 1 0.26 0.01 -0.42 0.25 0.06 -0.41 -0.24 0.02 0.05 9 6 -0.02 0.03 0.03 0.07 0.12 -0.07 0.05 -0.21 -0.04 10 1 -0.05 -0.17 0.05 0.15 0.18 -0.18 -0.09 -0.03 -0.01 11 6 0.02 0.03 -0.03 0.07 -0.12 -0.07 0.05 0.21 -0.04 12 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 0.03 -0.08 0.06 13 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 -0.09 0.03 -0.01 14 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 -0.25 -0.08 -0.09 15 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 -0.24 -0.02 0.05 16 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 -0.25 0.08 -0.09 31 32 33 A A A Frequencies -- 1605.9693 1609.8937 2704.6762 Red. masses -- 8.9502 7.0513 1.0872 Frc consts -- 13.6006 10.7675 4.6858 IR Inten -- 1.6024 0.1677 0.7420 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.39 0.01 0.01 0.00 0.01 0.02 0.00 -0.05 2 1 0.08 0.00 -0.19 -0.01 -0.02 -0.01 -0.06 -0.26 0.39 3 1 -0.11 -0.01 0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 4 6 0.01 -0.39 0.01 -0.01 0.02 -0.01 -0.02 0.00 0.05 5 1 0.08 0.00 -0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 6 1 -0.11 0.00 0.18 0.06 -0.03 0.01 0.24 0.27 -0.33 7 6 0.13 -0.15 -0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 8 1 0.05 -0.10 -0.04 -0.02 -0.16 0.09 -0.01 0.08 0.00 9 6 -0.15 0.35 0.13 -0.24 0.20 0.23 0.00 0.00 0.00 10 1 0.01 -0.04 0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 11 6 -0.13 -0.34 0.12 0.25 0.22 -0.24 0.00 0.00 0.00 12 6 0.11 0.14 -0.12 -0.20 -0.19 0.21 0.00 -0.01 -0.01 13 1 0.01 0.01 0.07 0.08 -0.37 -0.01 -0.02 -0.02 0.03 14 1 0.12 0.14 -0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 15 1 0.05 0.09 -0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 16 1 0.11 -0.13 -0.01 -0.10 0.16 0.09 -0.05 0.05 0.14 34 35 36 A A A Frequencies -- 2708.7254 2711.7529 2735.7996 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4210 10.0304 86.9591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 2 1 0.00 0.02 -0.02 0.01 0.07 -0.10 0.06 0.27 -0.39 3 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 0.24 -0.29 -0.34 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 5 1 0.00 -0.02 -0.02 -0.01 0.07 0.10 0.06 -0.27 -0.39 6 1 0.03 0.03 -0.04 -0.06 -0.07 0.09 0.24 0.29 -0.34 7 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 8 1 0.05 -0.36 0.01 -0.05 0.37 -0.01 -0.01 0.06 0.00 9 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 10 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 -0.02 0.02 0.02 11 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 12 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 13 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 -0.02 -0.02 0.02 14 1 -0.18 -0.16 0.53 0.16 0.16 -0.49 0.01 0.01 -0.03 15 1 0.05 0.35 0.01 0.05 0.37 0.01 -0.01 -0.06 0.00 16 1 -0.18 0.16 0.53 -0.17 0.16 0.49 0.01 -0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0824 2758.4347 2762.5965 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.9283 90.7689 28.0872 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.01 0.01 -0.02 0.00 2 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 0.04 0.13 -0.21 3 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 -0.11 0.12 0.16 4 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 -0.01 -0.02 0.00 5 1 -0.01 0.02 0.04 -0.07 0.21 0.36 -0.04 0.13 0.21 6 1 0.01 0.01 -0.02 0.19 0.20 -0.28 0.11 0.12 -0.16 7 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 0.03 0.02 8 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 0.06 -0.50 0.05 9 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 10 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 -0.02 0.01 0.02 11 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 12 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 0.03 -0.02 13 1 0.37 0.32 -0.47 0.16 0.14 -0.20 0.02 0.01 -0.02 14 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 0.10 0.13 -0.32 15 1 0.02 0.16 0.01 -0.03 -0.28 -0.03 -0.06 -0.50 -0.05 16 1 -0.04 0.03 0.11 -0.02 0.04 0.07 -0.10 0.13 0.32 40 41 42 A A A Frequencies -- 2763.7575 2771.6763 2774.1352 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0482 24.8292 140.9220 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 2 1 -0.03 -0.10 0.16 0.04 0.12 -0.20 0.07 0.22 -0.37 3 1 0.07 -0.07 -0.11 -0.13 0.13 0.18 -0.21 0.22 0.31 4 6 0.00 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 5 1 -0.03 0.10 0.17 0.04 -0.11 -0.20 -0.07 0.22 0.37 6 1 0.07 0.07 -0.11 -0.12 -0.13 0.18 0.21 0.22 -0.31 7 6 0.01 0.00 -0.02 0.01 -0.03 -0.02 0.01 -0.01 -0.01 8 1 -0.01 0.10 -0.01 -0.06 0.51 -0.05 -0.03 0.26 -0.03 9 6 0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.34 0.29 0.42 0.04 -0.03 -0.04 0.04 -0.03 -0.05 11 6 0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.01 0.00 -0.02 0.01 0.03 -0.02 -0.01 -0.01 0.01 13 1 -0.34 -0.29 0.42 0.04 0.03 -0.04 -0.04 -0.03 0.05 14 1 -0.07 -0.07 0.20 -0.09 -0.12 0.29 -0.06 -0.07 0.18 15 1 -0.01 -0.10 -0.01 -0.06 -0.51 -0.05 0.03 0.26 0.03 16 1 -0.07 0.07 0.20 -0.09 0.12 0.29 0.06 -0.07 -0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24765 466.79520 734.93708 X 0.99964 -0.00067 -0.02685 Y 0.00067 1.00000 -0.00006 Z 0.02685 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39915 3.86624 2.45564 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.4 (Joules/Mol) 81.09379 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.77 288.49 391.71 510.80 585.32 (Kelvin) 672.56 852.31 952.46 1025.73 1146.37 1241.89 1292.00 1329.74 1333.79 1373.60 1400.70 1490.02 1507.61 1571.52 1572.14 1629.30 1692.68 1795.41 1867.67 1879.23 1905.17 1911.03 1998.12 2077.60 2310.63 2316.28 3891.42 3897.25 3901.60 3936.20 3959.63 3968.77 3974.76 3976.43 3987.82 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135650 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.935 Vibration 1 0.616 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129019D-45 -45.889346 -105.664125 Total V=0 0.357064D+14 13.552746 31.206350 Vib (Bot) 0.328699D-58 -58.483201 -134.662548 Vib (Bot) 1 0.139935D+01 0.145927 0.336008 Vib (Bot) 2 0.994257D+00 -0.002501 -0.005759 Vib (Bot) 3 0.709053D+00 -0.149321 -0.343825 Vib (Bot) 4 0.517975D+00 -0.285692 -0.657829 Vib (Bot) 5 0.435924D+00 -0.360589 -0.830286 Vib (Bot) 6 0.361606D+00 -0.441764 -1.017199 Vib (Bot) 7 0.254035D+00 -0.595106 -1.370282 Vib (V=0) 0.909684D+01 0.958891 2.207927 Vib (V=0) 1 0.198600D+01 0.297978 0.686120 Vib (V=0) 2 0.161290D+01 0.207608 0.478034 Vib (V=0) 3 0.136762D+01 0.135964 0.313068 Vib (V=0) 4 0.121993D+01 0.086335 0.198793 Vib (V=0) 5 0.116335D+01 0.065710 0.151302 Vib (V=0) 6 0.111706D+01 0.048075 0.110697 Vib (V=0) 7 0.106083D+01 0.025647 0.059055 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128058 11.807789 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026873 0.000037314 -0.000002820 2 1 -0.000004156 -0.000002531 -0.000000765 3 1 -0.000006170 -0.000002358 0.000005368 4 6 -0.000013480 -0.000025830 -0.000001603 5 1 0.000001630 -0.000004786 0.000001869 6 1 0.000006522 -0.000000666 -0.000006841 7 6 -0.000011808 -0.000008769 0.000006866 8 1 0.000008030 0.000001674 -0.000003134 9 6 -0.000004104 -0.000024100 -0.000003342 10 1 -0.000001494 0.000002400 -0.000002697 11 6 -0.000044681 -0.000015468 -0.000035013 12 6 0.000043142 0.000053658 0.000032485 13 1 -0.000000501 0.000000699 -0.000001096 14 1 0.000000091 -0.000001759 0.000006808 15 1 0.000002378 0.000001617 0.000007345 16 1 -0.000002269 -0.000011095 -0.000003430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053658 RMS 0.000016873 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065713 RMS 0.000008860 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 --- -0.10194 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10734 Eigenvalues --- 0.11016 0.12589 0.13263 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27570 0.27905 0.28108 0.40494 0.56173 Eigenvalues --- 0.56703 0.64391 Eigenvectors required to have negative eigenvalues: R4 R7 R3 R11 D4 1 -0.59283 -0.59248 0.16021 -0.15732 -0.15631 D2 D32 D40 R9 R14 1 0.15609 0.13977 -0.13974 0.13641 0.13630 Angle between quadratic step and forces= 79.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00055965 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R2 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R3 2.61118 -0.00002 0.00000 -0.00004 -0.00004 2.61114 R4 3.99553 0.00001 0.00000 0.00073 0.00073 3.99626 R5 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R6 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R7 3.99703 0.00001 0.00000 -0.00077 -0.00077 3.99626 R8 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R9 2.60739 0.00001 0.00000 -0.00001 -0.00001 2.60738 R10 2.05141 0.00001 0.00000 0.00000 0.00000 2.05141 R11 2.66657 0.00002 0.00000 0.00003 0.00004 2.66661 R12 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R13 2.05919 0.00000 0.00000 -0.00002 -0.00002 2.05918 R14 2.60721 0.00007 0.00000 0.00017 0.00017 2.60738 R15 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R16 2.05138 0.00000 0.00000 0.00003 0.00003 2.05141 A1 1.99319 0.00000 0.00000 0.00005 0.00005 1.99325 A2 2.10567 0.00000 0.00000 0.00007 0.00007 2.10574 A3 1.57258 -0.00001 0.00000 -0.00049 -0.00049 1.57209 A4 2.11006 0.00000 0.00000 0.00007 0.00007 2.11013 A5 1.56402 0.00000 0.00000 -0.00001 -0.00001 1.56401 A6 1.91787 0.00001 0.00000 0.00003 0.00003 1.91790 A7 2.10583 0.00000 0.00000 -0.00009 -0.00009 2.10574 A8 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A9 1.91792 0.00001 0.00000 -0.00003 -0.00003 1.91790 A10 1.99333 0.00000 0.00000 -0.00008 -0.00008 1.99325 A11 1.57163 0.00000 0.00000 0.00046 0.00046 1.57209 A12 1.56395 0.00000 0.00000 0.00005 0.00006 1.56401 A13 1.78148 0.00000 0.00000 -0.00014 -0.00014 1.78134 A14 1.74403 0.00000 0.00000 -0.00003 -0.00003 1.74401 A15 1.52554 0.00000 0.00000 -0.00016 -0.00016 1.52537 A16 2.11106 0.00000 0.00000 0.00007 0.00007 2.11113 A17 1.97860 0.00000 0.00000 0.00001 0.00001 1.97862 A18 2.12516 0.00000 0.00000 0.00005 0.00005 2.12521 A19 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A20 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A21 2.06548 0.00000 0.00000 -0.00003 -0.00003 2.06545 A22 2.06538 0.00000 0.00000 0.00007 0.00007 2.06545 A23 2.10693 -0.00001 0.00000 -0.00009 -0.00009 2.10684 A24 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A25 1.74400 -0.00001 0.00000 0.00001 0.00001 1.74401 A26 1.78132 0.00001 0.00000 0.00003 0.00003 1.78134 A27 1.52512 0.00000 0.00000 0.00025 0.00025 1.52537 A28 2.11105 0.00001 0.00000 0.00008 0.00008 2.11113 A29 2.12544 -0.00001 0.00000 -0.00023 -0.00023 2.12521 A30 1.97858 0.00000 0.00000 0.00004 0.00004 1.97862 D1 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D2 -2.71494 0.00000 0.00000 0.00065 0.00065 -2.71429 D3 1.78786 0.00000 0.00000 0.00061 0.00061 1.78847 D4 2.71366 0.00000 0.00000 0.00063 0.00063 2.71429 D5 -0.00118 0.00001 0.00000 0.00118 0.00118 0.00000 D6 -1.78157 0.00001 0.00000 0.00114 0.00114 -1.78043 D7 -1.78913 0.00000 0.00000 0.00066 0.00066 -1.78847 D8 1.77921 0.00001 0.00000 0.00122 0.00122 1.78043 D9 -0.00118 0.00001 0.00000 0.00118 0.00118 0.00000 D10 0.94436 0.00000 0.00000 -0.00082 -0.00082 0.94354 D11 -1.23466 0.00000 0.00000 -0.00083 -0.00083 -1.23549 D12 2.92264 0.00000 0.00000 -0.00085 -0.00085 2.92179 D13 -1.04883 0.00000 0.00000 -0.00088 -0.00088 -1.04971 D14 3.05534 0.00000 0.00000 -0.00089 -0.00089 3.05445 D15 0.92945 0.00000 0.00000 -0.00091 -0.00091 0.92854 D16 3.08881 0.00000 0.00000 -0.00095 -0.00095 3.08785 D17 0.90979 0.00000 0.00000 -0.00096 -0.00096 0.90882 D18 -1.21611 0.00000 0.00000 -0.00098 -0.00098 -1.21708 D19 -0.90777 0.00000 0.00000 -0.00105 -0.00105 -0.90882 D20 -3.08670 -0.00001 0.00000 -0.00115 -0.00115 -3.08785 D21 1.21833 -0.00001 0.00000 -0.00124 -0.00124 1.21709 D22 1.23646 0.00000 0.00000 -0.00096 -0.00096 1.23549 D23 -0.94248 0.00000 0.00000 -0.00106 -0.00106 -0.94354 D24 -2.92063 0.00000 0.00000 -0.00116 -0.00116 -2.92178 D25 -3.05340 0.00000 0.00000 -0.00105 -0.00105 -3.05444 D26 1.05085 0.00000 0.00000 -0.00114 -0.00114 1.04971 D27 -0.92730 0.00000 0.00000 -0.00124 -0.00124 -0.92854 D28 -1.04084 0.00000 0.00000 0.00015 0.00015 -1.04069 D29 1.91852 0.00000 0.00000 0.00020 0.00020 1.91871 D30 -2.97191 0.00001 0.00000 0.00031 0.00031 -2.97159 D31 -0.01255 0.00001 0.00000 0.00036 0.00036 -0.01219 D32 0.58430 0.00000 0.00000 -0.00005 -0.00005 0.58425 D33 -2.73952 0.00000 0.00000 -0.00001 -0.00001 -2.73953 D34 2.96234 0.00000 0.00000 0.00028 0.00028 2.96261 D35 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D36 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D37 -2.96291 0.00001 0.00000 0.00029 0.00029 -2.96261 D38 1.04049 -0.00001 0.00000 0.00020 0.00020 1.04069 D39 2.97132 0.00000 0.00000 0.00027 0.00027 2.97159 D40 -0.58419 0.00000 0.00000 -0.00006 -0.00006 -0.58425 D41 -1.91897 0.00000 0.00000 0.00025 0.00025 -1.91871 D42 0.01186 0.00000 0.00000 0.00033 0.00033 0.01219 D43 2.73954 0.00000 0.00000 -0.00001 -0.00001 2.73953 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 22 17:11:15 2016.