Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1380. 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 20-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_J.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 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 0.73928 0.50412 -3.37603 H 1.27244 -0.42358 -3.37603 H -0.33072 0.50412 -3.37603 C 1.41455 1.6791 -3.37603 H 0.88139 2.6068 -3.37603 H 2.48455 1.6791 -3.37603 C 2.23371 -0.4267 -5.32254 C 2.99391 0.88955 -5.32254 H 2.78322 -1.37921 -5.32122 H 4.09359 0.88963 -5.3219 C 0.83231 -0.4267 -5.32254 H 0.29364 -1.35122 -5.32381 H 0.29914 0.50101 -5.32126 C 2.29327 2.10323 -5.32374 H 2.82464 3.03196 -5.32393 H 1.22327 2.10116 -5.32448 Add virtual bond connecting atoms C11 and H2 Dist= 3.77D+00. Add virtual bond connecting atoms H13 and C1 Dist= 3.77D+00. Add virtual bond connecting atoms H13 and H3 Dist= 3.86D+00. Add virtual bond connecting atoms C14 and H6 Dist= 3.78D+00. Add virtual bond connecting atoms H16 and C4 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.9944 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.9957 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.0447 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R9 R(4,16) 2.0028 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.0025 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.52 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0997 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.4014 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0997 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.4014 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.2269 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 96.2352 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.8865 calculate D2E/DX2 analytically ! ! A5 A(4,1,13) 96.3913 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 83.7687 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.2269 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A9 A(1,4,16) 97.7657 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A11 A(5,4,16) 76.6851 calculate D2E/DX2 analytically ! ! A12 A(6,4,16) 95.4806 calculate D2E/DX2 analytically ! ! A13 A(4,6,14) 84.5185 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 120.0105 calculate D2E/DX2 analytically ! ! A15 A(8,7,11) 120.0086 calculate D2E/DX2 analytically ! ! A16 A(9,7,11) 119.9808 calculate D2E/DX2 analytically ! ! A17 A(7,8,10) 120.0128 calculate D2E/DX2 analytically ! ! A18 A(7,8,14) 119.9942 calculate D2E/DX2 analytically ! ! A19 A(10,8,14) 119.993 calculate D2E/DX2 analytically ! ! A20 A(2,11,7) 77.2588 calculate D2E/DX2 analytically ! ! A21 A(2,11,12) 96.5195 calculate D2E/DX2 analytically ! ! A22 A(2,11,13) 96.164 calculate D2E/DX2 analytically ! ! A23 A(7,11,12) 120.2269 calculate D2E/DX2 analytically ! ! A24 A(7,11,13) 119.8865 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 119.8865 calculate D2E/DX2 analytically ! ! A26 A(1,13,11) 83.8321 calculate D2E/DX2 analytically ! ! A27 A(3,13,11) 98.9723 calculate D2E/DX2 analytically ! ! A28 A(6,14,8) 76.5838 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 97.8493 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 95.4964 calculate D2E/DX2 analytically ! ! A31 A(8,14,15) 120.2269 calculate D2E/DX2 analytically ! ! A32 A(8,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A34 A(4,16,14) 84.5043 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,11) 78.8642 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) -101.1358 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,11) 0.0072 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,16) 100.9267 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,16) -79.0733 calculate D2E/DX2 analytically ! ! D10 D(13,1,4,5) 78.945 calculate D2E/DX2 analytically ! ! D11 D(13,1,4,6) -101.055 calculate D2E/DX2 analytically ! ! D12 D(13,1,4,16) -0.1283 calculate D2E/DX2 analytically ! ! D13 D(2,1,13,11) -0.0134 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,11) 121.4416 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,7) 119.2887 calculate D2E/DX2 analytically ! ! D16 D(1,2,11,12) -121.1302 calculate D2E/DX2 analytically ! ! D17 D(1,2,11,13) -0.0133 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) 102.2849 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,14) -77.7151 calculate D2E/DX2 analytically ! ! D20 D(16,4,6,14) 0.0625 calculate D2E/DX2 analytically ! ! D21 D(1,4,16,14) -121.3347 calculate D2E/DX2 analytically ! ! D22 D(5,4,16,14) 119.3348 calculate D2E/DX2 analytically ! ! D23 D(6,4,16,14) -0.117 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,8) -119.5679 calculate D2E/DX2 analytically ! ! D25 D(4,6,14,15) 121.1204 calculate D2E/DX2 analytically ! ! D26 D(4,6,14,16) -0.1171 calculate D2E/DX2 analytically ! ! D27 D(9,7,8,10) 0.041 calculate D2E/DX2 analytically ! ! D28 D(9,7,8,14) -179.9777 calculate D2E/DX2 analytically ! ! D29 D(11,7,8,10) 179.9619 calculate D2E/DX2 analytically ! ! D30 D(11,7,8,14) -0.0568 calculate D2E/DX2 analytically ! ! D31 D(8,7,11,2) -89.9084 calculate D2E/DX2 analytically ! ! D32 D(8,7,11,12) 179.9209 calculate D2E/DX2 analytically ! ! D33 D(8,7,11,13) -0.0791 calculate D2E/DX2 analytically ! ! D34 D(9,7,11,2) 90.0125 calculate D2E/DX2 analytically ! ! D35 D(9,7,11,12) -0.1582 calculate D2E/DX2 analytically ! ! D36 D(9,7,11,13) 179.8418 calculate D2E/DX2 analytically ! ! D37 D(7,8,14,6) 88.6639 calculate D2E/DX2 analytically ! ! D38 D(7,8,14,15) -179.9887 calculate D2E/DX2 analytically ! ! D39 D(7,8,14,16) 0.0113 calculate D2E/DX2 analytically ! ! D40 D(10,8,14,6) -91.3547 calculate D2E/DX2 analytically ! ! D41 D(10,8,14,15) -0.0074 calculate D2E/DX2 analytically ! ! D42 D(10,8,14,16) 179.9926 calculate D2E/DX2 analytically ! ! D43 D(2,11,13,1) 0.0072 calculate D2E/DX2 analytically ! ! D44 D(2,11,13,3) -26.7765 calculate D2E/DX2 analytically ! ! D45 D(7,11,13,1) -78.819 calculate D2E/DX2 analytically ! ! D46 D(7,11,13,3) -105.6026 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,1) 101.181 calculate D2E/DX2 analytically ! ! D48 D(12,11,13,3) 74.3974 calculate D2E/DX2 analytically ! ! D49 D(6,14,16,4) 0.0625 calculate D2E/DX2 analytically ! ! D50 D(8,14,16,4) 77.7324 calculate D2E/DX2 analytically ! ! D51 D(15,14,16,4) -102.2676 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739279 0.504122 -3.376030 2 1 0 1.272443 -0.423583 -3.376030 3 1 0 -0.330721 0.504122 -3.376030 4 6 0 1.414554 1.679099 -3.376030 5 1 0 0.881390 2.606804 -3.376030 6 1 0 2.484554 1.679099 -3.376030 7 6 0 2.233708 -0.426696 -5.322538 8 6 0 2.993906 0.889548 -5.322538 9 1 0 2.783216 -1.379209 -5.321223 10 1 0 4.093586 0.889628 -5.321904 11 6 0 0.832308 -0.426696 -5.322538 12 1 0 0.293642 -1.351216 -5.323814 13 1 0 0.299144 0.501008 -5.321256 14 6 0 2.293266 2.103230 -5.323742 15 1 0 2.824637 3.031963 -5.323928 16 1 0 1.223268 2.101163 -5.324477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 H 2.103938 2.427032 3.050630 1.070000 1.852234 7 C 2.624620 2.170929 3.351359 2.982328 3.849647 8 C 3.003463 2.911468 3.871769 2.628048 3.346728 9 H 3.392401 2.641861 4.126416 3.874308 4.825870 10 H 3.896975 3.670123 4.848663 3.403955 4.129567 11 C 2.159622 1.995650 2.451112 2.926136 3.604639 12 H 2.726671 2.369054 2.761516 3.772680 4.450307 13 H 1.994401 2.363490 2.044663 2.532971 2.925285 14 C 2.960676 3.349694 3.638136 2.178441 2.457756 15 H 3.812218 4.259626 4.487825 2.759146 2.784112 16 H 2.565392 3.189547 2.960046 2.002792 2.041813 6 7 8 9 10 6 H 0.000000 7 C 2.878574 0.000000 8 C 2.161417 1.520000 0.000000 9 H 3.636787 1.099655 2.278519 0.000000 10 H 2.645501 2.278565 1.099680 2.620056 0.000000 11 C 3.309559 1.401400 2.530811 2.171019 3.516909 12 H 4.216250 2.149092 3.508911 2.489733 4.411458 13 H 3.154016 2.145501 2.722629 3.115418 3.814291 14 C 2.002513 2.530627 1.401400 3.516737 2.171172 15 H 2.395873 3.508778 2.149092 4.411367 2.489947 16 H 2.359115 2.722327 2.145501 3.813979 3.115533 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 2.921459 3.991453 2.558055 0.000000 15 H 3.991453 5.061442 3.575452 1.070000 0.000000 16 H 2.557914 3.575350 1.847840 1.070000 1.852234 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 1.075735 1.166263 -0.319231 2 1 0 1.411646 0.412691 -1.000550 3 1 0 1.766363 1.611559 0.366075 4 6 0 -0.221416 1.558642 -0.321304 5 1 0 -0.557326 2.312213 0.360014 6 1 0 -0.912043 1.113345 -1.006611 7 6 0 0.375728 -1.363238 -0.303498 8 6 0 -1.079790 -0.925239 -0.308213 9 1 0 0.719557 -2.136901 -1.005260 10 1 0 -1.789497 -1.382393 -1.012927 11 6 0 1.280256 -0.780025 0.594061 12 1 0 2.305367 -1.086615 0.601250 13 1 0 0.944621 -0.025550 1.274515 14 6 0 -1.517493 0.061080 0.585943 15 1 0 -2.541297 0.372087 0.585957 16 1 0 -0.825510 0.504671 1.270987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1730104 4.0316031 2.4769198 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.032845435075 2.203916777019 -0.603259944112 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 2.667624577419 0.779873738338 -1.890764907187 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 3.337941888878 3.045404413852 0.691782124110 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 -0.418415220130 2.945405701925 -0.607176355275 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 -1.053194374671 4.369448732742 0.680328595697 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 -1.723511673933 2.103918065093 -1.902218423497 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 0.710023097780 -2.576146801071 -0.573528522099 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 C8 Shell 8 SP 6 bf 17 - 20 -2.040508234520 -1.748447386774 -0.582437782322 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 H9 Shell 9 S 6 bf 21 - 21 1.359765190878 -4.038157521340 -1.899666039058 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 H10 Shell 10 S 6 bf 22 - 22 -3.381659556597 -2.612344064820 -1.914155444809 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 2.419333537368 -1.474033927933 1.122613491365 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 H12 Shell 12 S 6 bf 27 - 27 4.356511379889 -2.053403893901 1.136198766696 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 H13 Shell 13 S 6 bf 28 - 28 1.785075200189 -0.048282792899 2.408483725353 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 C14 Shell 14 SP 6 bf 29 - 32 -2.867646737784 0.115424094230 1.107271558856 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 H15 Shell 15 S 6 bf 33 - 33 -4.802355896362 0.703142287523 1.107298894904 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 -1.559988002423 0.953690291042 2.401818029306 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 144.8070484435 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) = 0.159540649572 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 1.0076 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=1.54D-02 Max=1.10D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.40D-03 Max=2.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.54D-04 Max=4.32D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.24D-05 Max=6.45D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.28D-05 Max=9.49D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.13D-06 Max=1.47D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.06D-07 Max=3.16D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 44 RMS=6.81D-08 Max=5.06D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=1.25D-08 Max=9.86D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=1.19D-08 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 -- -1.07876 -0.93979 -0.93711 -0.79375 -0.74742 Alpha occ. eigenvalues -- -0.66311 -0.62389 -0.60476 -0.53901 -0.51622 Alpha occ. eigenvalues -- -0.51177 -0.47077 -0.45467 -0.44118 -0.42129 Alpha occ. eigenvalues -- -0.33558 -0.32739 Alpha virt. eigenvalues -- 0.00665 0.03638 0.07774 0.15942 0.18514 Alpha virt. eigenvalues -- 0.20009 0.20997 0.21076 0.21674 0.21713 Alpha virt. eigenvalues -- 0.22295 0.23184 0.23234 0.24096 0.24516 Alpha virt. eigenvalues -- 0.24682 0.25104 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07876 -0.93979 -0.93711 -0.79375 -0.74742 1 1 C 1S 0.37460 -0.27915 0.36420 -0.12579 0.39221 2 1PX -0.10130 -0.03867 -0.14590 0.07533 0.26381 3 1PY -0.03553 0.03756 0.10702 -0.06137 -0.06876 4 1PZ 0.02128 -0.01193 0.00169 0.06927 0.01389 5 2 H 1S 0.18722 -0.16556 0.08275 -0.04666 0.24704 6 3 H 1S 0.14936 -0.14411 0.14580 -0.01505 0.28016 7 4 C 1S 0.37268 -0.01127 0.45975 -0.13253 -0.39128 8 1PX 0.06579 -0.15449 0.10650 -0.09233 0.25848 9 1PY -0.08529 -0.01092 0.00037 -0.00941 -0.08757 10 1PZ 0.02085 0.00672 0.00873 0.06874 -0.01382 11 5 H 1S 0.14819 0.02154 0.20438 -0.01888 -0.28057 12 6 H 1S 0.18642 0.07698 0.16942 -0.05186 -0.24595 13 7 C 1S 0.31721 -0.14097 -0.45009 -0.31852 -0.21445 14 1PX -0.00152 -0.20465 -0.02390 0.21188 -0.11731 15 1PY 0.09964 -0.01736 -0.02129 0.07767 0.06926 16 1PZ 0.06051 -0.05267 -0.06442 0.16680 -0.01830 17 8 C 1S 0.31451 0.39954 -0.25465 -0.31492 0.22071 18 1PX 0.05733 -0.12790 -0.09623 -0.13699 -0.13791 19 1PY 0.08040 0.11907 0.05736 0.18277 0.00216 20 1PZ 0.05995 0.08150 -0.01640 0.16649 0.01264 21 9 H 1S 0.09799 -0.07175 -0.18481 -0.20385 -0.14228 22 10 H 1S 0.09689 0.17388 -0.09572 -0.20186 0.14894 23 11 C 1S 0.33112 -0.36418 -0.34520 0.34080 -0.06778 24 1PX -0.08220 -0.01909 0.07825 0.10693 0.05525 25 1PY 0.03354 -0.00430 0.10288 0.06926 0.16851 26 1PZ -0.05793 0.05100 0.07736 0.12707 0.06152 27 12 H 1S 0.11648 -0.18094 -0.14153 0.20953 -0.02652 28 13 H 1S 0.19364 -0.15158 -0.09326 0.22888 0.06060 29 14 C 1S 0.32433 0.50384 -0.03394 0.34405 0.06367 30 1PX 0.08701 -0.00190 -0.01536 -0.05217 -0.05155 31 1PY -0.01904 -0.07142 0.10580 0.11488 -0.17132 32 1PZ -0.05619 -0.08902 0.02704 0.12563 -0.06610 33 15 H 1S 0.11322 0.22988 0.00586 0.21101 0.02744 34 16 H 1S 0.19022 0.17949 0.02403 0.22937 -0.06756 6 7 8 9 10 O O O O O Eigenvalues -- -0.66311 -0.62389 -0.60476 -0.53901 -0.51622 1 1 C 1S 0.16195 -0.04244 0.00873 -0.03561 0.02124 2 1PX 0.10781 -0.02819 0.10426 0.18128 0.13142 3 1PY -0.02097 0.03148 0.32537 -0.23763 0.01698 4 1PZ -0.04343 0.16299 0.35133 -0.04100 -0.00968 5 2 H 1S 0.13250 -0.12432 -0.26356 0.15161 0.04670 6 3 H 1S 0.09236 0.04196 0.28398 -0.00833 0.07482 7 4 C 1S -0.15841 -0.05166 0.01021 -0.03621 -0.02199 8 1PX 0.10143 0.04514 0.09089 -0.28154 -0.07342 9 1PY -0.04053 0.00645 0.32923 -0.09682 0.00480 10 1PZ 0.03715 0.16246 0.35078 -0.04056 0.03271 11 5 H 1S -0.09270 0.03405 0.28384 -0.00663 0.02247 12 6 H 1S -0.12805 -0.12824 -0.26327 0.14976 0.00499 13 7 C 1S 0.27939 0.02361 0.05402 -0.02142 -0.05813 14 1PX 0.11994 -0.27282 -0.03114 -0.22503 -0.01691 15 1PY -0.12108 0.18678 -0.20454 -0.10186 -0.14243 16 1PZ -0.12281 0.15798 -0.07518 -0.31891 -0.18065 17 8 C 1S -0.27881 0.01897 0.05145 -0.01917 0.06288 18 1PX 0.16029 0.33169 -0.08503 0.13490 0.06521 19 1PY 0.03473 0.00573 -0.18720 -0.20575 0.19121 20 1PZ 0.12076 0.16237 -0.07545 -0.31252 0.21030 21 9 H 1S 0.26118 -0.19252 0.14877 0.14079 0.12257 22 10 H 1S -0.25731 -0.19686 0.14682 0.13774 -0.15511 23 11 C 1S -0.26483 -0.06261 0.02386 -0.03277 -0.06464 24 1PX -0.14966 -0.32889 0.10335 0.16022 0.45925 25 1PY -0.10686 0.19087 -0.03766 0.29665 -0.14420 26 1PZ -0.23114 0.14010 0.11775 0.21397 -0.04839 27 12 H 1S -0.20680 -0.26996 0.08705 0.03892 0.31792 28 13 H 1S -0.21690 0.20103 0.05494 0.20551 -0.19963 29 14 C 1S 0.26590 -0.05767 0.02364 -0.03062 0.04904 30 1PX -0.07453 0.37356 -0.10868 0.04344 0.48066 31 1PY 0.17252 -0.02091 0.02783 0.33153 -0.16016 32 1PZ 0.22660 0.14575 0.11565 0.21665 -0.02297 33 15 H 1S 0.21192 -0.26375 0.08792 0.02919 -0.34493 34 16 H 1S 0.21226 0.20226 0.05399 0.21272 0.15561 11 12 13 14 15 O O O O O Eigenvalues -- -0.51177 -0.47077 -0.45467 -0.44118 -0.42129 1 1 C 1S -0.01059 0.01253 -0.02501 0.02678 -0.04520 2 1PX 0.53078 -0.04618 -0.06878 0.10161 -0.18375 3 1PY -0.08799 -0.17696 -0.12102 0.26798 -0.11643 4 1PZ 0.06694 -0.24148 0.12366 0.26120 0.31118 5 2 H 1S 0.14891 0.22001 -0.02082 -0.24013 -0.11770 6 3 H 1S 0.25269 -0.20250 -0.02932 0.28883 -0.01103 7 4 C 1S -0.00307 -0.01054 -0.02505 -0.02748 -0.04504 8 1PX -0.49443 0.06859 -0.00800 -0.06317 0.08721 9 1PY 0.23915 0.17405 -0.12951 -0.27835 -0.19767 10 1PZ 0.06105 0.23801 0.13252 -0.26375 0.30995 11 5 H 1S 0.26659 0.19951 -0.02026 -0.28864 -0.01181 12 6 H 1S 0.15153 -0.22337 -0.02913 0.24134 -0.11595 13 7 C 1S 0.02035 -0.07172 -0.05220 -0.00805 0.01751 14 1PX 0.09136 0.04760 0.45748 0.05217 -0.00249 15 1PY 0.17244 0.22811 -0.13852 0.08520 0.34568 16 1PZ 0.08309 0.17674 -0.13248 0.21869 -0.25152 17 8 C 1S -0.00081 0.07209 -0.05190 0.00554 0.01891 18 1PX -0.00627 -0.08628 -0.45654 -0.02006 0.19301 19 1PY 0.13240 -0.22425 0.13999 -0.09604 0.28167 20 1PZ 0.00637 -0.17091 -0.12545 -0.22274 -0.25193 21 9 H 1S -0.09950 -0.25029 0.22987 -0.16429 -0.06434 22 10 H 1S -0.04385 0.25076 0.22341 0.17317 -0.06035 23 11 C 1S -0.03292 0.01115 -0.01721 0.01428 -0.01912 24 1PX -0.15270 0.03875 -0.25433 -0.02469 0.17562 25 1PY 0.01859 -0.16681 0.14067 -0.26409 0.16144 26 1PZ -0.19411 -0.27928 -0.05736 -0.13454 -0.29128 27 12 H 1S -0.13069 0.06859 -0.24319 0.04639 0.08547 28 13 H 1S -0.07366 -0.22338 0.13321 -0.16389 -0.10056 29 14 C 1S -0.05500 -0.01051 -0.01532 -0.01373 -0.01737 30 1PX -0.03284 0.12387 0.28890 0.13454 -0.04914 31 1PY -0.01191 0.11346 -0.03378 0.23142 0.23151 32 1PZ -0.19500 0.28683 -0.05687 0.13745 -0.28114 33 15 H 1S -0.00957 -0.06998 -0.24340 -0.05455 0.08207 34 16 H 1S -0.13551 0.22653 0.13001 0.17025 -0.09267 16 17 18 19 20 O O V V V Eigenvalues -- -0.33558 -0.32739 0.00665 0.03638 0.07774 1 1 C 1S -0.04217 -0.07924 -0.01891 -0.01213 -0.02172 2 1PX 0.07827 -0.04512 -0.00365 0.10930 0.08674 3 1PY 0.43950 0.05030 0.08821 0.40482 0.29799 4 1PZ -0.35798 0.14530 -0.06099 -0.36268 -0.27589 5 2 H 1S -0.03551 -0.11405 -0.03693 0.00342 -0.02900 6 3 H 1S -0.01562 0.03400 -0.03502 0.01618 -0.01509 7 4 C 1S -0.05837 0.06769 -0.01941 0.01110 0.02037 8 1PX 0.19043 -0.02961 0.05687 -0.13331 -0.09247 9 1PY 0.40756 0.07160 0.09217 -0.39508 -0.29129 10 1PZ -0.31877 -0.21870 -0.08164 0.36044 0.27329 11 5 H 1S -0.00618 -0.03494 -0.03439 -0.01700 0.01357 12 6 H 1S -0.06010 0.10371 -0.03536 -0.00461 0.02779 13 7 C 1S 0.01085 0.00700 0.00350 0.01171 0.00657 14 1PX 0.09783 0.09814 -0.08339 0.09775 -0.07716 15 1PY 0.22606 0.30249 -0.28275 0.28769 -0.29007 16 1PZ -0.21670 -0.27955 0.27274 -0.25589 0.29090 17 8 C 1S 0.01209 -0.00466 0.00373 -0.01210 -0.00633 18 1PX 0.06046 -0.07613 -0.08623 -0.08229 0.09617 19 1PY 0.29795 -0.25220 -0.27435 -0.30410 0.28168 20 1PZ -0.26692 0.23196 0.26684 0.26646 -0.28777 21 9 H 1S 0.01814 -0.00226 0.00348 -0.00063 0.00430 22 10 H 1S 0.01665 0.00543 0.00376 0.00134 -0.00405 23 11 C 1S 0.06233 0.01168 0.01790 0.02772 0.02589 24 1PX -0.04144 0.11307 0.11433 -0.04370 0.07505 25 1PY 0.12010 0.38601 0.41503 -0.07549 0.30341 26 1PZ 0.01529 -0.37243 -0.37376 0.12821 -0.24488 27 12 H 1S -0.02896 -0.00006 -0.00422 -0.00100 -0.00231 28 13 H 1S 0.09465 0.00621 0.01329 0.03274 0.02413 29 14 C 1S 0.06114 0.00167 0.01890 -0.02796 -0.02603 30 1PX 0.12330 -0.10020 0.13777 0.01109 -0.10500 31 1PY 0.15398 -0.36405 0.40823 0.10437 -0.28735 32 1PZ -0.06461 0.37077 -0.37057 -0.14504 0.23800 33 15 H 1S -0.02965 -0.00556 -0.00466 0.00314 0.00384 34 16 H 1S 0.09113 0.01225 0.01458 -0.03053 -0.02179 21 22 23 24 25 V V V V V Eigenvalues -- 0.15942 0.18514 0.20009 0.20997 0.21076 1 1 C 1S -0.00154 0.00558 0.00878 -0.11043 -0.03029 2 1PX 0.00400 -0.00220 0.00718 0.58968 -0.03170 3 1PY -0.00782 -0.01517 0.01826 -0.15922 -0.00556 4 1PZ 0.00656 0.00185 -0.00696 0.02010 -0.01559 5 2 H 1S 0.00211 -0.01266 -0.00952 -0.21540 0.02694 6 3 H 1S -0.00648 0.01094 -0.01079 -0.24319 0.03301 7 4 C 1S 0.00131 0.00572 -0.00973 0.11473 -0.03307 8 1PX 0.00828 -0.00421 -0.00345 0.58012 0.00808 9 1PY 0.00518 -0.01428 -0.01840 -0.18074 -0.01709 10 1PZ -0.00557 0.00254 0.00754 -0.00387 -0.01645 11 5 H 1S 0.00543 0.01218 0.01100 0.22272 0.02712 12 6 H 1S -0.00084 -0.01149 0.01099 0.22783 0.02002 13 7 C 1S -0.31383 0.10795 -0.40144 0.00265 0.29932 14 1PX 0.57474 0.16034 -0.18093 -0.00126 0.19592 15 1PY -0.13965 0.25271 -0.09935 0.03993 -0.04460 16 1PZ 0.03326 0.31644 -0.16804 0.00850 0.02244 17 8 C 1S 0.31453 0.10552 0.40461 0.00551 0.29618 18 1PX 0.55622 0.00442 -0.09903 -0.02897 -0.18993 19 1PY -0.20064 0.29868 0.18479 -0.03286 0.06934 20 1PZ -0.02962 0.31530 0.16915 -0.00935 0.01867 21 9 H 1S 0.01182 0.27126 0.21114 0.03616 -0.29455 22 10 H 1S -0.01262 0.27244 -0.21252 -0.04645 -0.29470 23 11 C 1S 0.01274 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0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.02132 17 8 C 1S 0.00000 1.12960 18 1PX 0.00000 0.00000 0.99020 19 1PY 0.00000 0.00000 0.00000 1.00175 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02009 21 9 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 9 H 1S 0.85961 22 10 H 1S 0.00000 0.85984 23 11 C 1S 0.00000 0.00000 1.13629 24 1PX 0.00000 0.00000 0.00000 1.08204 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02036 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.05552 27 12 H 1S 0.00000 0.85596 28 13 H 1S 0.00000 0.00000 0.83367 29 14 C 1S 0.00000 0.00000 0.00000 1.13630 30 1PX 0.00000 0.00000 0.00000 0.00000 1.09733 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.00660 32 1PZ 0.00000 1.05700 33 15 H 1S 0.00000 0.00000 0.85572 34 16 H 1S 0.00000 0.00000 0.00000 0.83420 Gross orbital populations: 1 1 1 C 1S 1.12416 2 1PX 1.04514 3 1PY 1.04287 4 1PZ 1.10331 5 2 H 1S 0.83390 6 3 H 1S 0.86065 7 4 C 1S 1.12446 8 1PX 1.03617 9 1PY 1.05333 10 1PZ 1.10402 11 5 H 1S 0.86026 12 6 H 1S 0.83387 13 7 C 1S 1.12941 14 1PX 0.96731 15 1PY 1.02773 16 1PZ 1.02132 17 8 C 1S 1.12960 18 1PX 0.99020 19 1PY 1.00175 20 1PZ 1.02009 21 9 H 1S 0.85961 22 10 H 1S 0.85984 23 11 C 1S 1.13629 24 1PX 1.08204 25 1PY 1.02036 26 1PZ 1.05552 27 12 H 1S 0.85596 28 13 H 1S 0.83367 29 14 C 1S 1.13630 30 1PX 1.09733 31 1PY 1.00660 32 1PZ 1.05700 33 15 H 1S 0.85572 34 16 H 1S 0.83420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.315479 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.833901 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.860647 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.317981 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860263 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.833865 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 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 C 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 4.145777 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.141646 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859614 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859835 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.294213 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855956 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.833668 0.000000 0.000000 0.000000 14 C 0.000000 4.297235 0.000000 0.000000 15 H 0.000000 0.000000 0.855723 0.000000 16 H 0.000000 0.000000 0.000000 0.834199 Mulliken charges: 1 1 C -0.315479 2 H 0.166099 3 H 0.139353 4 C -0.317981 5 H 0.139737 6 H 0.166135 7 C -0.145777 8 C -0.141646 9 H 0.140386 10 H 0.140165 11 C -0.294213 12 H 0.144044 13 H 0.166332 14 C -0.297235 15 H 0.144277 16 H 0.165801 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010026 4 C -0.012109 7 C -0.005391 8 C -0.001481 11 C 0.016163 14 C 0.012844 APT charges: 1 1 C -0.315479 2 H 0.166099 3 H 0.139353 4 C -0.317981 5 H 0.139737 6 H 0.166135 7 C -0.145777 8 C -0.141646 9 H 0.140386 10 H 0.140165 11 C -0.294213 12 H 0.144044 13 H 0.166332 14 C -0.297235 15 H 0.144277 16 H 0.165801 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010026 4 C -0.012109 7 C -0.005391 8 C -0.001481 11 C 0.016163 14 C 0.012844 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0214 Y= -0.1141 Z= 0.1934 Tot= 0.2256 N-N= 1.448070484435D+02 E-N=-2.475027965380D+02 KE=-2.097924862166D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.078763 -1.098934 2 O -0.939791 -0.951358 3 O -0.937110 -0.948783 4 O -0.793751 -0.806508 5 O -0.747421 -0.769525 6 O -0.663105 -0.685115 7 O -0.623894 -0.615170 8 O -0.604762 -0.606645 9 O -0.539015 -0.501389 10 O -0.516218 -0.509223 11 O -0.511768 -0.486131 12 O -0.470768 -0.489326 13 O -0.454668 -0.451407 14 O -0.441180 -0.460114 15 O -0.421294 -0.415928 16 O -0.335585 -0.348554 17 O -0.327392 -0.345513 18 V 0.006653 -0.266516 19 V 0.036384 -0.250665 20 V 0.077743 -0.225556 21 V 0.159424 -0.190586 22 V 0.185140 -0.180033 23 V 0.200091 -0.188754 24 V 0.209969 -0.163207 25 V 0.210764 -0.224091 26 V 0.216739 -0.232642 27 V 0.217127 -0.215281 28 V 0.222949 -0.244685 29 V 0.231836 -0.211299 30 V 0.232338 -0.208434 31 V 0.240957 -0.232778 32 V 0.245165 -0.230346 33 V 0.246820 -0.213281 34 V 0.251040 -0.199835 Total kinetic energy from orbitals=-2.097924862166D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 56.090 -5.846 38.702 4.447 14.791 26.728 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 0.002136884 0.025702734 0.031056973 2 1 -0.002779620 -0.009845685 0.028259106 3 1 -0.006826537 -0.005635918 0.005925119 4 6 -0.020192013 -0.014866766 0.031504959 5 1 0.001368686 0.008200432 0.005830887 6 1 0.006992171 0.007436307 0.027918132 7 6 -0.017977521 0.034053499 -0.020816438 8 6 -0.038882240 -0.000863407 -0.020692808 9 1 -0.001020377 0.012357946 -0.000195667 10 1 -0.011201760 -0.005277624 -0.000097857 11 6 0.069854038 -0.012168828 -0.023190977 12 1 -0.004740881 -0.000635283 -0.001182973 13 1 -0.012457951 0.002129498 -0.021025293 14 6 0.045481325 -0.054589500 -0.022404774 15 1 -0.001964689 0.004302021 -0.000864439 16 1 -0.007789517 0.009700574 -0.020023950 ------------------------------------------------------------------- Cartesian Forces: Max 0.069854038 RMS 0.021281592 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046838173 RMS 0.011759774 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00008 0.00564 0.00747 0.00929 0.01280 Eigenvalues --- 0.01349 0.01541 0.01591 0.01728 0.01808 Eigenvalues --- 0.02016 0.02095 0.02294 0.02592 0.03234 Eigenvalues --- 0.03585 0.04642 0.04849 0.05224 0.06465 Eigenvalues --- 0.06924 0.07743 0.08161 0.08906 0.09672 Eigenvalues --- 0.10201 0.10973 0.13279 0.21626 0.22096 Eigenvalues --- 0.23551 0.23699 0.25103 0.25994 0.26907 Eigenvalues --- 0.27024 0.27727 0.28195 0.28623 0.49301 Eigenvalues --- 0.52394 0.67102 Eigenvectors required to have negative eigenvalues: D33 D39 A27 A34 A30 1 -0.26719 0.25749 0.21136 0.20980 -0.20738 D6 A26 A22 D11 A12 1 -0.20736 0.20592 -0.20529 0.20415 -0.20000 RFO step: Lambda0=1.502236684D-02 Lambda=-6.50981070D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.03279445 RMS(Int)= 0.00132562 Iteration 2 RMS(Cart)= 0.00123919 RMS(Int)= 0.00072504 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00072504 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01126 0.00000 0.00459 0.00494 2.02695 R2 2.02201 0.00004 0.00000 0.00506 0.00491 2.02692 R3 2.56096 -0.00606 0.00000 0.00628 0.00657 2.56753 R4 3.76887 0.01914 0.00000 0.07494 0.07519 3.84406 R5 3.77123 0.03470 0.00000 0.09044 0.08990 3.86114 R6 3.86385 0.01266 0.00000 0.05233 0.05266 3.91651 R7 2.02201 0.00643 0.00000 0.00696 0.00696 2.02897 R8 2.02201 0.01115 0.00000 0.00348 0.00381 2.02581 R9 3.78473 0.02327 0.00000 0.08886 0.08929 3.87402 R10 3.78420 0.03624 0.00000 0.09776 0.09742 3.88163 R11 2.87238 -0.04684 0.00000 -0.06756 -0.06785 2.80454 R12 2.07805 -0.01121 0.00000 -0.00729 -0.00729 2.07075 R13 2.64826 -0.04173 0.00000 -0.01840 -0.01857 2.62970 R14 2.07809 -0.01120 0.00000 -0.00739 -0.00739 2.07070 R15 2.64826 -0.04385 0.00000 -0.02007 -0.02019 2.62807 R16 2.02201 0.00294 0.00000 0.00330 0.00330 2.02531 R17 2.02201 0.01393 0.00000 0.01047 0.01025 2.03226 R18 2.02201 0.00276 0.00000 0.00323 0.00323 2.02524 R19 2.02201 0.01197 0.00000 0.00914 0.00898 2.03099 A1 2.09241 -0.00344 0.00000 -0.00826 -0.00866 2.08375 A2 2.09836 -0.00652 0.00000 0.00364 0.00288 2.10124 A3 1.67962 -0.00175 0.00000 0.06817 0.06838 1.74800 A4 2.09241 0.00996 0.00000 0.00462 0.00416 2.09657 A5 1.68234 -0.00032 0.00000 -0.01001 -0.01010 1.67224 A6 1.46204 0.00290 0.00000 -0.06612 -0.06628 1.39576 A7 2.09836 0.01006 0.00000 0.00614 0.00588 2.10424 A8 2.09241 -0.00681 0.00000 0.00781 0.00749 2.09991 A9 1.70633 -0.00375 0.00000 -0.02093 -0.02124 1.68509 A10 2.09241 -0.00324 0.00000 -0.01396 -0.01544 2.07698 A11 1.33841 0.00463 0.00000 0.00942 0.00987 1.34827 A12 1.66645 -0.00314 0.00000 0.06858 0.06881 1.73526 A13 1.47513 0.00369 0.00000 -0.06686 -0.06713 1.40800 A14 2.09458 -0.01120 0.00000 -0.00540 -0.00512 2.08946 A15 2.09455 0.01140 0.00000 0.00688 0.00523 2.09978 A16 2.09406 -0.00020 0.00000 -0.00154 -0.00127 2.09279 A17 2.09462 -0.01042 0.00000 -0.00502 -0.00473 2.08989 A18 2.09429 0.00987 0.00000 0.00499 0.00344 2.09773 A19 2.09427 0.00055 0.00000 0.00004 0.00033 2.09460 A20 1.34842 0.01927 0.00000 0.05161 0.05252 1.40094 A21 1.68458 -0.00074 0.00000 -0.03942 -0.03982 1.64476 A22 1.67838 -0.01078 0.00000 0.05809 0.05846 1.73684 A23 2.09836 0.00305 0.00000 0.00766 0.00759 2.10595 A24 2.09241 0.00125 0.00000 -0.01165 -0.01464 2.07778 A25 2.09241 -0.00429 0.00000 0.00399 0.00411 2.09652 A26 1.46315 0.00963 0.00000 -0.06014 -0.06056 1.40259 A27 1.72739 0.00892 0.00000 -0.06786 -0.06775 1.65964 A28 1.33664 0.02138 0.00000 0.05639 0.05742 1.39406 A29 1.70779 -0.00223 0.00000 -0.05010 -0.05059 1.65720 A30 1.66673 -0.01017 0.00000 0.06217 0.06265 1.72937 A31 2.09836 0.00415 0.00000 0.00948 0.00958 2.10794 A32 2.09241 -0.00089 0.00000 -0.01144 -0.01488 2.07754 A33 2.09241 -0.00326 0.00000 0.00196 0.00251 2.09492 A34 1.47488 0.00963 0.00000 -0.06389 -0.06433 1.41054 D1 1.37644 0.00009 0.00000 0.02941 0.02883 1.40527 D2 -1.76515 0.00628 0.00000 -0.03185 -0.03218 -1.79734 D3 0.00013 0.00335 0.00000 -0.00088 -0.00044 -0.00031 D4 3.14159 -0.00337 0.00000 0.07105 0.07140 -3.07019 D5 0.00000 0.00083 0.00000 0.00176 0.00178 0.00178 D6 1.76150 -0.00687 0.00000 0.07185 0.07205 1.83355 D7 0.00000 0.00282 0.00000 0.00979 0.00993 0.00993 D8 3.14159 0.00703 0.00000 -0.05950 -0.05969 3.08190 D9 -1.38009 -0.00068 0.00000 0.01059 0.01059 -1.36950 D10 1.37785 0.00037 0.00000 -0.00404 -0.00398 1.37387 D11 -1.76374 0.00458 0.00000 -0.07333 -0.07360 -1.83735 D12 -0.00224 -0.00312 0.00000 -0.00324 -0.00333 -0.00557 D13 -0.00023 -0.00625 0.00000 0.00163 0.00082 0.00059 D14 2.11956 -0.01335 0.00000 0.01691 0.01616 2.13572 D15 2.08198 -0.00288 0.00000 -0.02201 -0.02045 2.06153 D16 -2.11412 0.00044 0.00000 -0.00631 -0.00604 -2.12017 D17 -0.00023 -0.00625 0.00000 0.00163 0.00082 0.00059 D18 1.78521 -0.01063 0.00000 0.01657 0.01711 1.80232 D19 -1.35638 -0.00644 0.00000 -0.05248 -0.05144 -1.40782 D20 0.00109 -0.00279 0.00000 -0.00234 -0.00264 -0.00155 D21 -2.11769 0.01364 0.00000 -0.01454 -0.01358 -2.13127 D22 2.08279 0.00247 0.00000 -0.02515 -0.02388 2.05890 D23 -0.00204 0.00522 0.00000 0.00434 0.00499 0.00295 D24 -2.08685 0.00443 0.00000 0.03113 0.02890 -2.05795 D25 2.11395 -0.00079 0.00000 0.01019 0.00965 2.12360 D26 -0.00204 0.00523 0.00000 0.00435 0.00499 0.00294 D27 0.00072 -0.00039 0.00000 -0.00198 -0.00196 -0.00125 D28 -3.14120 0.00046 0.00000 0.04560 0.04558 -3.09563 D29 3.14093 -0.00100 0.00000 -0.05220 -0.05220 3.08872 D30 -0.00099 -0.00015 0.00000 -0.00462 -0.00466 -0.00565 D31 -1.56920 0.00460 0.00000 0.01694 0.01760 -1.55159 D32 3.14021 -0.00507 0.00000 0.03509 0.03510 -3.10787 D33 -0.00138 0.00272 0.00000 0.11759 0.11730 0.11592 D34 1.57101 0.00398 0.00000 -0.03327 -0.03273 1.53828 D35 -0.00276 -0.00568 0.00000 -0.01511 -0.01524 -0.01800 D36 3.13883 0.00211 0.00000 0.06738 0.06696 -3.07739 D37 1.54748 -0.00408 0.00000 -0.00687 -0.00759 1.53989 D38 -3.14140 0.00470 0.00000 -0.03552 -0.03544 3.10635 D39 0.00020 -0.00471 0.00000 -0.11589 -0.11553 -0.11534 D40 -1.59444 -0.00324 0.00000 0.04070 0.04008 -1.55436 D41 -0.00013 0.00555 0.00000 0.01205 0.01223 0.01211 D42 3.14146 -0.00386 0.00000 -0.06832 -0.06786 3.07360 D43 0.00012 0.00335 0.00000 -0.00088 -0.00043 -0.00031 D44 -0.46734 0.00538 0.00000 0.00423 0.00397 -0.46337 D45 -1.37565 -0.01278 0.00000 -0.09324 -0.09229 -1.46794 D46 -1.84311 -0.01075 0.00000 -0.08813 -0.08789 -1.93100 D47 1.76594 -0.00502 0.00000 -0.01103 -0.01055 1.75540 D48 1.29848 -0.00299 0.00000 -0.00592 -0.00614 1.29234 D49 0.00109 -0.00280 0.00000 -0.00235 -0.00263 -0.00154 D50 1.35669 0.01612 0.00000 0.09829 0.09744 1.45413 D51 -1.78491 0.00675 0.00000 0.01820 0.01796 -1.76695 Item Value Threshold Converged? Maximum Force 0.046838 0.000450 NO RMS Force 0.011760 0.000300 NO Maximum Displacement 0.143648 0.001800 NO RMS Displacement 0.033128 0.001200 NO Predicted change in Energy=-1.575884D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739899 0.504303 -3.380719 2 1 0 1.270175 -0.425104 -3.306479 3 1 0 -0.332474 0.498264 -3.401806 4 6 0 1.415216 1.683258 -3.376221 5 1 0 0.884428 2.616527 -3.384468 6 1 0 2.484463 1.694100 -3.300015 7 6 0 2.236343 -0.409091 -5.359833 8 6 0 2.979397 0.875591 -5.357653 9 1 0 2.788160 -1.355794 -5.355663 10 1 0 4.075127 0.869793 -5.350700 11 6 0 0.845861 -0.416212 -5.305141 12 1 0 0.304777 -1.340866 -5.275349 13 1 0 0.315947 0.517329 -5.370195 14 6 0 2.289832 2.082276 -5.307659 15 1 0 2.817545 3.014421 -5.273214 16 1 0 1.217486 2.073596 -5.379021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072614 0.000000 3 H 1.072598 1.852074 0.000000 4 C 1.358679 2.114495 2.111702 0.000000 5 H 2.117166 3.066985 2.442988 1.073683 0.000000 6 H 2.113204 2.442450 3.061947 1.072014 1.848815 7 C 2.643960 2.269361 3.354994 2.997815 3.857992 8 C 3.010228 2.969943 3.864739 2.650484 3.363512 9 H 3.399373 2.714704 4.122311 3.878016 4.825882 10 H 3.890778 3.704504 4.833546 3.411073 4.134938 11 C 2.135878 2.043225 2.418144 2.907348 3.589983 12 H 2.680224 2.376355 2.701601 3.739664 4.424068 13 H 2.034188 2.461230 2.072527 2.558069 2.944981 14 C 2.933494 3.366211 3.608027 2.157458 2.441158 15 H 3.768136 4.253555 4.444754 2.708710 2.731781 16 H 2.585340 3.246800 2.965372 2.050042 2.093788 6 7 8 9 10 6 H 0.000000 7 C 2.954290 0.000000 8 C 2.269096 1.484096 0.000000 9 H 3.690498 1.095795 2.239565 0.000000 10 H 2.723051 2.239812 1.095768 2.570904 0.000000 11 C 3.340504 1.391575 2.494692 2.158215 3.476211 12 H 4.226581 2.146226 3.474628 2.484726 4.371296 13 H 3.220698 2.132201 2.687466 3.101715 3.775718 14 C 2.054068 2.492487 1.390715 3.474329 2.158528 15 H 2.397438 3.473577 2.146607 4.371092 2.487358 16 H 2.464045 2.683686 2.130728 3.772039 3.100976 11 12 13 14 15 11 C 0.000000 12 H 1.071748 0.000000 13 H 1.075425 1.860647 0.000000 14 C 2.885741 3.957194 2.519761 0.000000 15 H 3.956994 5.028174 3.535940 1.071710 0.000000 16 H 2.518474 3.535864 1.798560 1.074753 1.859176 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 1.566472 0.263665 -0.307562 2 1 0 1.421681 -0.503031 -1.043574 3 1 0 2.370909 0.172708 0.396052 4 6 0 0.784506 1.374761 -0.309412 5 1 0 0.968854 2.173280 0.384258 6 1 0 0.014798 1.493524 -1.046065 7 6 0 -0.563340 -1.302882 -0.288636 8 6 0 -1.422543 -0.092804 -0.293463 9 1 0 -0.763074 -2.113746 -0.998125 10 1 0 -2.250609 -0.016913 -1.007083 11 6 0 0.529354 -1.384899 0.569136 12 1 0 1.171571 -2.242815 0.555694 13 1 0 0.678494 -0.610506 1.300307 14 6 0 -1.144881 0.965510 0.565004 15 1 0 -1.739658 1.856843 0.546917 16 1 0 -0.370372 0.850555 1.301220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2706994 4.0212818 2.4878836 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 145.0176383882 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: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.946045 -0.002026 0.000651 0.324029 Ang= -37.81 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) = 0.143759692104 A.U. after 14 cycles NFock= 13 Conv=0.89D-08 -V/T= 1.0068 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 0.002444046 0.020618673 0.026502785 2 1 -0.002881693 -0.007389745 0.023098009 3 1 -0.005506940 -0.004653899 0.005432715 4 6 -0.015777437 -0.011411978 0.026714250 5 1 0.001314667 0.005869914 0.004577934 6 1 0.005060962 0.005974116 0.022463930 7 6 -0.013783825 0.020538597 -0.013596535 8 6 -0.025127782 0.001687554 -0.013735406 9 1 -0.000066871 0.008463149 -0.000360465 10 1 -0.007369600 -0.004139612 -0.000247520 11 6 0.053155948 -0.008234952 -0.023434064 12 1 -0.004554775 0.000093061 -0.000791779 13 1 -0.012143117 -0.000353101 -0.017700063 14 6 0.033454256 -0.041405343 -0.021921308 15 1 -0.002391918 0.003730626 -0.000546189 16 1 -0.005825923 0.010612942 -0.016456294 ------------------------------------------------------------------- Cartesian Forces: Max 0.053155948 RMS 0.016435750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029853657 RMS 0.008679440 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00186 0.00565 0.00747 0.00932 0.01279 Eigenvalues --- 0.01344 0.01540 0.01590 0.01734 0.01807 Eigenvalues --- 0.02012 0.02096 0.02308 0.02604 0.03231 Eigenvalues --- 0.03581 0.04630 0.04845 0.05205 0.06448 Eigenvalues --- 0.06899 0.07686 0.08155 0.08888 0.09678 Eigenvalues --- 0.10182 0.10918 0.13259 0.21594 0.22065 Eigenvalues --- 0.23575 0.23700 0.25097 0.25979 0.26897 Eigenvalues --- 0.27029 0.27724 0.28198 0.28645 0.49273 Eigenvalues --- 0.52449 0.67107 Eigenvectors required to have negative eigenvalues: D33 D39 D6 D11 A34 1 -0.26384 0.25878 -0.22153 0.21866 0.21044 A12 A30 A26 A13 A22 1 -0.20798 -0.20752 0.20652 0.20501 -0.20494 RFO step: Lambda0=1.352378487D-02 Lambda=-4.55141793D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.03111633 RMS(Int)= 0.00123883 Iteration 2 RMS(Cart)= 0.00110717 RMS(Int)= 0.00063439 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00063439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02695 0.00835 0.00000 0.00206 0.00234 2.02929 R2 2.02692 0.00035 0.00000 0.00500 0.00474 2.03166 R3 2.56753 -0.00366 0.00000 0.00747 0.00773 2.57526 R4 3.84406 0.01651 0.00000 0.08102 0.08135 3.92540 R5 3.86114 0.02841 0.00000 0.09707 0.09660 3.95774 R6 3.91651 0.01102 0.00000 0.05236 0.05264 3.96915 R7 2.02897 0.00442 0.00000 0.00541 0.00541 2.03438 R8 2.02581 0.00830 0.00000 0.00113 0.00135 2.02716 R9 3.87402 0.02014 0.00000 0.09488 0.09529 3.96931 R10 3.88163 0.02969 0.00000 0.10344 0.10308 3.98471 R11 2.80454 -0.02985 0.00000 -0.04637 -0.04662 2.75791 R12 2.07075 -0.00735 0.00000 -0.00528 -0.00528 2.06547 R13 2.62970 -0.02770 0.00000 -0.01149 -0.01163 2.61806 R14 2.07070 -0.00735 0.00000 -0.00534 -0.00534 2.06536 R15 2.62807 -0.02901 0.00000 -0.01219 -0.01230 2.61577 R16 2.02531 0.00220 0.00000 0.00312 0.00312 2.02843 R17 2.03226 0.01020 0.00000 0.00674 0.00659 2.03885 R18 2.02524 0.00205 0.00000 0.00291 0.00291 2.02815 R19 2.03099 0.00875 0.00000 0.00612 0.00605 2.03704 A1 2.08375 -0.00339 0.00000 -0.00941 -0.00969 2.07407 A2 2.10124 -0.00426 0.00000 0.00258 0.00153 2.10277 A3 1.74800 -0.00204 0.00000 0.06926 0.06932 1.81731 A4 2.09657 0.00792 0.00000 0.00336 0.00282 2.09939 A5 1.67224 0.00057 0.00000 -0.00449 -0.00442 1.66783 A6 1.39576 0.00302 0.00000 -0.06704 -0.06704 1.32872 A7 2.10424 0.00783 0.00000 0.00448 0.00415 2.10839 A8 2.09991 -0.00448 0.00000 0.00750 0.00684 2.10675 A9 1.68509 -0.00199 0.00000 -0.01437 -0.01459 1.67049 A10 2.07698 -0.00314 0.00000 -0.01630 -0.01756 2.05942 A11 1.34827 0.00347 0.00000 0.00454 0.00496 1.35323 A12 1.73526 -0.00312 0.00000 0.07026 0.07032 1.80558 A13 1.40800 0.00361 0.00000 -0.06851 -0.06861 1.33939 A14 2.08946 -0.00845 0.00000 -0.00444 -0.00418 2.08528 A15 2.09978 0.00812 0.00000 0.00136 -0.00006 2.09972 A16 2.09279 0.00030 0.00000 0.00101 0.00125 2.09404 A17 2.08989 -0.00791 0.00000 -0.00443 -0.00415 2.08573 A18 2.09773 0.00705 0.00000 0.00078 -0.00059 2.09714 A19 2.09460 0.00083 0.00000 0.00185 0.00210 2.09671 A20 1.40094 0.01432 0.00000 0.04761 0.04803 1.44897 A21 1.64476 0.00000 0.00000 -0.03794 -0.03805 1.60672 A22 1.73684 -0.00907 0.00000 0.05837 0.05854 1.79537 A23 2.10595 0.00263 0.00000 0.00636 0.00625 2.11220 A24 2.07778 0.00124 0.00000 -0.00797 -0.01049 2.06729 A25 2.09652 -0.00423 0.00000 -0.00385 -0.00376 2.09276 A26 1.40259 0.00808 0.00000 -0.06058 -0.06086 1.34173 A27 1.65964 0.00735 0.00000 -0.06369 -0.06356 1.59608 A28 1.39406 0.01591 0.00000 0.05111 0.05160 1.44566 A29 1.65720 -0.00122 0.00000 -0.04733 -0.04757 1.60964 A30 1.72937 -0.00838 0.00000 0.06360 0.06385 1.79322 A31 2.10794 0.00353 0.00000 0.00775 0.00776 2.11570 A32 2.07754 -0.00060 0.00000 -0.00867 -0.01159 2.06595 A33 2.09492 -0.00337 0.00000 -0.00433 -0.00386 2.09106 A34 1.41054 0.00788 0.00000 -0.06539 -0.06569 1.34485 D1 1.40527 -0.00047 0.00000 0.03014 0.02939 1.43466 D2 -1.79734 0.00489 0.00000 -0.03513 -0.03572 -1.83306 D3 -0.00031 0.00291 0.00000 0.00483 0.00524 0.00493 D4 -3.07019 -0.00261 0.00000 0.07512 0.07553 -2.99466 D5 0.00178 0.00069 0.00000 0.00159 0.00158 0.00336 D6 1.83355 -0.00552 0.00000 0.07816 0.07831 1.91187 D7 0.00993 0.00239 0.00000 0.00892 0.00904 0.01897 D8 3.08190 0.00569 0.00000 -0.06461 -0.06492 3.01699 D9 -1.36950 -0.00051 0.00000 0.01196 0.01182 -1.35769 D10 1.37387 0.00058 0.00000 -0.00510 -0.00496 1.36891 D11 -1.83735 0.00389 0.00000 -0.07863 -0.07891 -1.91626 D12 -0.00557 -0.00232 0.00000 -0.00206 -0.00218 -0.00775 D13 0.00059 -0.00552 0.00000 -0.00916 -0.01013 -0.00954 D14 2.13572 -0.01028 0.00000 0.00849 0.00792 2.14364 D15 2.06153 -0.00187 0.00000 -0.01868 -0.01734 2.04419 D16 -2.12017 0.00059 0.00000 -0.00703 -0.00688 -2.12705 D17 0.00059 -0.00549 0.00000 -0.00911 -0.01003 -0.00944 D18 1.80232 -0.00824 0.00000 0.02314 0.02391 1.82623 D19 -1.40782 -0.00455 0.00000 -0.04844 -0.04719 -1.45501 D20 -0.00155 -0.00247 0.00000 -0.00693 -0.00718 -0.00873 D21 -2.13127 0.01068 0.00000 -0.00754 -0.00678 -2.13805 D22 2.05890 0.00226 0.00000 -0.01495 -0.01386 2.04504 D23 0.00295 0.00473 0.00000 0.01331 0.01410 0.01705 D24 -2.05795 0.00297 0.00000 0.02516 0.02323 -2.03472 D25 2.12360 -0.00074 0.00000 0.01011 0.00965 2.13325 D26 0.00294 0.00471 0.00000 0.01327 0.01401 0.01695 D27 -0.00125 -0.00030 0.00000 -0.00159 -0.00157 -0.00281 D28 -3.09563 0.00044 0.00000 0.04242 0.04227 -3.05336 D29 3.08872 -0.00095 0.00000 -0.04788 -0.04770 3.04103 D30 -0.00565 -0.00021 0.00000 -0.00388 -0.00386 -0.00952 D31 -1.55159 0.00478 0.00000 0.01738 0.01768 -1.53391 D32 -3.10787 -0.00328 0.00000 0.03482 0.03457 -3.07330 D33 0.11592 0.00196 0.00000 0.11123 0.11094 0.22686 D34 1.53828 0.00387 0.00000 -0.02916 -0.02884 1.50944 D35 -0.01800 -0.00418 0.00000 -0.01173 -0.01195 -0.02995 D36 -3.07739 0.00105 0.00000 0.06468 0.06442 -3.01297 D37 1.53989 -0.00430 0.00000 -0.00852 -0.00883 1.53106 D38 3.10635 0.00311 0.00000 -0.03520 -0.03498 3.07137 D39 -0.11534 -0.00334 0.00000 -0.11060 -0.11022 -0.22556 D40 -1.55436 -0.00332 0.00000 0.03578 0.03545 -1.51891 D41 0.01211 0.00409 0.00000 0.00910 0.00930 0.02140 D42 3.07360 -0.00236 0.00000 -0.06630 -0.06594 3.00766 D43 -0.00031 0.00289 0.00000 0.00481 0.00517 0.00487 D44 -0.46337 0.00468 0.00000 0.01077 0.01049 -0.45288 D45 -1.46794 -0.00880 0.00000 -0.08060 -0.07997 -1.54791 D46 -1.93100 -0.00701 0.00000 -0.07464 -0.07466 -2.00566 D47 1.75540 -0.00392 0.00000 -0.00511 -0.00496 1.75043 D48 1.29234 -0.00213 0.00000 0.00085 0.00035 1.29269 D49 -0.00154 -0.00246 0.00000 -0.00690 -0.00711 -0.00865 D50 1.45413 0.01121 0.00000 0.08529 0.08473 1.53886 D51 -1.76695 0.00513 0.00000 0.01104 0.01114 -1.75581 Item Value Threshold Converged? Maximum Force 0.029854 0.000450 NO RMS Force 0.008679 0.000300 NO Maximum Displacement 0.142381 0.001800 NO RMS Displacement 0.031309 0.001200 NO Predicted change in Energy=-1.021534D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743981 0.502086 -3.386503 2 1 0 1.265462 -0.424561 -3.236364 3 1 0 -0.330360 0.492010 -3.425798 4 6 0 1.420335 1.685138 -3.378028 5 1 0 0.891379 2.622656 -3.392845 6 1 0 2.481792 1.708218 -3.224670 7 6 0 2.237720 -0.397284 -5.393773 8 6 0 2.968709 0.865870 -5.389638 9 1 0 2.791827 -1.339387 -5.386329 10 1 0 4.061521 0.855302 -5.376471 11 6 0 0.856200 -0.405846 -5.290245 12 1 0 0.311752 -1.328920 -5.229475 13 1 0 0.325256 0.524242 -5.420976 14 6 0 2.284193 2.065125 -5.293445 15 1 0 2.806811 3.000001 -5.224555 16 1 0 1.215604 2.057743 -5.435021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073853 0.000000 3 H 1.075107 1.850037 0.000000 4 C 1.362768 2.120114 2.119143 0.000000 5 H 2.125696 3.074078 2.456295 1.076547 0.000000 6 H 2.121540 2.455268 3.070475 1.072727 1.842252 7 C 2.658808 2.366526 3.355414 3.011283 3.864762 8 C 3.015677 3.033621 3.857499 2.667441 3.374727 9 H 3.403528 2.790886 4.116521 3.880981 4.825294 10 H 3.884689 3.746472 4.819308 3.414420 4.136195 11 C 2.112149 2.094344 2.385421 2.889124 3.573960 12 H 2.633620 2.387450 2.642223 3.706933 4.395922 13 H 2.077234 2.560614 2.100382 2.592395 2.972735 14 C 2.907193 3.386434 3.577525 2.135290 2.421374 15 H 3.724686 4.249270 4.400840 2.657225 2.677019 16 H 2.615134 3.316387 2.979682 2.100470 2.143533 6 7 8 9 10 6 H 0.000000 7 C 3.032774 0.000000 8 C 2.373547 1.459424 0.000000 9 H 3.749238 1.092999 2.212341 0.000000 10 H 2.802366 2.212582 1.092942 2.535523 0.000000 11 C 3.373191 1.385420 2.467759 2.151135 3.445579 12 H 4.237042 2.145761 3.449953 2.485052 4.342027 13 H 3.297910 2.123080 2.665622 3.091648 3.751168 14 C 2.108616 2.464890 1.384206 3.443402 2.151618 15 H 2.402891 3.448775 2.146621 4.342429 2.489400 16 H 2.571198 2.659621 2.120378 3.745310 3.090071 11 12 13 14 15 11 C 0.000000 12 H 1.073397 0.000000 13 H 1.078915 1.863079 0.000000 14 C 2.853922 3.926086 2.495600 0.000000 15 H 3.925429 4.996489 3.510852 1.073252 0.000000 16 H 2.493874 3.511223 1.773286 1.077953 1.861205 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 1.514971 -0.475490 -0.296838 2 1 0 1.107396 -1.083893 -1.082260 3 1 0 2.170784 -0.929900 0.423770 4 6 0 1.325657 0.874063 -0.298899 5 1 0 1.840637 1.504043 0.405995 6 1 0 0.765355 1.347434 -1.081666 7 6 0 -1.110284 -0.896128 -0.277843 8 6 0 -1.321716 0.547892 -0.282543 9 1 0 -1.647737 -1.520740 -0.995931 10 1 0 -2.012868 0.988336 -1.005620 11 6 0 -0.151723 -1.459631 0.548604 12 1 0 0.056700 -2.512110 0.516538 13 1 0 0.276999 -0.849874 1.328636 14 6 0 -0.572449 1.363109 0.548149 15 1 0 -0.668304 2.431498 0.513111 16 1 0 0.004303 0.902312 1.333645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3501313 4.0098562 2.4975000 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 145.1411358878 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: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.972417 -0.001354 0.001832 0.233237 Ang= -26.98 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) = 0.133393063451 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0063 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 0.001982550 0.014975952 0.020814266 2 1 -0.002597692 -0.005784536 0.018568968 3 1 -0.004350592 -0.003667054 0.005100070 4 6 -0.011307796 -0.007376932 0.020817862 5 1 0.001010535 0.004073112 0.003479660 6 1 0.004061253 0.004465829 0.017855754 7 6 -0.008841897 0.011368621 -0.008121676 8 6 -0.014636404 0.001745493 -0.008484068 9 1 0.000450083 0.005573381 -0.000603017 10 1 -0.004613104 -0.003131136 -0.000463070 11 6 0.038480054 -0.005215041 -0.020973218 12 1 -0.004075572 0.000465677 -0.000733625 13 1 -0.011713113 -0.001611908 -0.014569079 14 6 0.023282102 -0.029908540 -0.019014416 15 1 -0.002411900 0.003111645 -0.000571303 16 1 -0.004718507 0.010915437 -0.013103108 ------------------------------------------------------------------- Cartesian Forces: Max 0.038480054 RMS 0.012226442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023220009 RMS 0.006204802 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00668 0.00566 0.00747 0.00934 0.01276 Eigenvalues --- 0.01331 0.01537 0.01586 0.01744 0.01806 Eigenvalues --- 0.02007 0.02100 0.02346 0.02659 0.03222 Eigenvalues --- 0.03569 0.04581 0.04829 0.05157 0.06400 Eigenvalues --- 0.06825 0.07647 0.08155 0.08834 0.09666 Eigenvalues --- 0.10130 0.10826 0.13206 0.21491 0.21959 Eigenvalues --- 0.23570 0.23682 0.25081 0.25954 0.26867 Eigenvalues --- 0.27021 0.27715 0.28185 0.28638 0.49195 Eigenvalues --- 0.52422 0.67034 Eigenvectors required to have negative eigenvalues: D39 D33 D6 D11 A12 1 -0.25907 0.25822 0.23748 -0.23469 0.21524 D8 A13 A3 A34 A6 1 -0.21232 -0.21118 0.20988 -0.20801 -0.20659 RFO step: Lambda0=9.037735574D-03 Lambda=-3.02010123D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.435 Iteration 1 RMS(Cart)= 0.02890028 RMS(Int)= 0.00112949 Iteration 2 RMS(Cart)= 0.00097327 RMS(Int)= 0.00054343 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00054343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02929 0.00620 0.00000 0.00156 0.00175 2.03104 R2 2.03166 0.00063 0.00000 0.00459 0.00422 2.03588 R3 2.57526 -0.00073 0.00000 0.00995 0.01015 2.58541 R4 3.92540 0.01354 0.00000 0.08832 0.08858 4.01398 R5 3.95774 0.02227 0.00000 0.10976 0.10944 4.06717 R6 3.96915 0.00920 0.00000 0.05661 0.05689 4.02604 R7 2.03438 0.00300 0.00000 0.00414 0.00414 2.03852 R8 2.02716 0.00626 0.00000 0.00115 0.00127 2.02843 R9 3.96931 0.01645 0.00000 0.09980 0.10007 4.06938 R10 3.98471 0.02322 0.00000 0.11321 0.11292 4.09762 R11 2.75791 -0.01788 0.00000 -0.03261 -0.03282 2.72510 R12 2.06547 -0.00458 0.00000 -0.00402 -0.00402 2.06145 R13 2.61806 -0.01629 0.00000 -0.00578 -0.00587 2.61219 R14 2.06536 -0.00459 0.00000 -0.00399 -0.00399 2.06137 R15 2.61577 -0.01702 0.00000 -0.00557 -0.00568 2.61009 R16 2.02843 0.00163 0.00000 0.00374 0.00374 2.03216 R17 2.03885 0.00750 0.00000 0.00525 0.00518 2.04403 R18 2.02815 0.00150 0.00000 0.00338 0.00338 2.03153 R19 2.03704 0.00649 0.00000 0.00530 0.00532 2.04235 A1 2.07407 -0.00295 0.00000 -0.01088 -0.01109 2.06298 A2 2.10277 -0.00282 0.00000 -0.00135 -0.00267 2.10010 A3 1.81731 -0.00187 0.00000 0.06840 0.06835 1.88566 A4 2.09939 0.00619 0.00000 0.00425 0.00349 2.10288 A5 1.66783 0.00106 0.00000 0.00374 0.00390 1.67172 A6 1.32872 0.00266 0.00000 -0.06581 -0.06575 1.26297 A7 2.10839 0.00598 0.00000 0.00417 0.00370 2.11208 A8 2.10675 -0.00302 0.00000 0.00280 0.00176 2.10851 A9 1.67049 -0.00067 0.00000 -0.00317 -0.00335 1.66714 A10 2.05942 -0.00265 0.00000 -0.01623 -0.01720 2.04222 A11 1.35323 0.00239 0.00000 -0.00230 -0.00191 1.35132 A12 1.80558 -0.00266 0.00000 0.06955 0.06949 1.87507 A13 1.33939 0.00304 0.00000 -0.06772 -0.06772 1.27167 A14 2.08528 -0.00616 0.00000 -0.00447 -0.00427 2.08101 A15 2.09972 0.00553 0.00000 -0.00130 -0.00223 2.09749 A16 2.09404 0.00059 0.00000 0.00271 0.00288 2.09692 A17 2.08573 -0.00582 0.00000 -0.00476 -0.00454 2.08120 A18 2.09714 0.00487 0.00000 -0.00059 -0.00153 2.09561 A19 2.09671 0.00091 0.00000 0.00255 0.00273 2.09944 A20 1.44897 0.01005 0.00000 0.04169 0.04115 1.49012 A21 1.60672 0.00043 0.00000 -0.03165 -0.03121 1.57550 A22 1.79537 -0.00715 0.00000 0.05389 0.05365 1.84903 A23 2.11220 0.00206 0.00000 0.00425 0.00403 2.11623 A24 2.06729 0.00155 0.00000 0.00430 0.00236 2.06965 A25 2.09276 -0.00404 0.00000 -0.01814 -0.01809 2.07467 A26 1.34173 0.00632 0.00000 -0.05675 -0.05690 1.28483 A27 1.59608 0.00576 0.00000 -0.05316 -0.05310 1.54298 A28 1.44566 0.01112 0.00000 0.04285 0.04234 1.48801 A29 1.60964 -0.00045 0.00000 -0.03709 -0.03684 1.57280 A30 1.79322 -0.00646 0.00000 0.05979 0.05964 1.85286 A31 2.11570 0.00272 0.00000 0.00467 0.00450 2.12020 A32 2.06595 0.00007 0.00000 0.00284 0.00059 2.06653 A33 2.09106 -0.00334 0.00000 -0.01711 -0.01685 2.07422 A34 1.34485 0.00601 0.00000 -0.06209 -0.06227 1.28258 D1 1.43466 -0.00063 0.00000 0.03525 0.03433 1.46899 D2 -1.83306 0.00363 0.00000 -0.03634 -0.03699 -1.87004 D3 0.00493 0.00248 0.00000 0.01417 0.01448 0.01941 D4 -2.99466 -0.00178 0.00000 0.07915 0.07951 -2.91515 D5 0.00336 0.00052 0.00000 0.00119 0.00116 0.00451 D6 1.91187 -0.00407 0.00000 0.08376 0.08379 1.99566 D7 0.01897 0.00187 0.00000 0.00542 0.00549 0.02446 D8 3.01699 0.00417 0.00000 -0.07254 -0.07286 2.94413 D9 -1.35769 -0.00043 0.00000 0.01003 0.00977 -1.34791 D10 1.36891 0.00067 0.00000 -0.00519 -0.00496 1.36395 D11 -1.91626 0.00297 0.00000 -0.08315 -0.08331 -1.99957 D12 -0.00775 -0.00163 0.00000 -0.00058 -0.00068 -0.00842 D13 -0.00954 -0.00481 0.00000 -0.02763 -0.02882 -0.03836 D14 2.14364 -0.00796 0.00000 -0.00839 -0.00867 2.13497 D15 2.04419 -0.00106 0.00000 -0.01578 -0.01489 2.02930 D16 -2.12705 0.00064 0.00000 -0.00898 -0.00907 -2.13612 D17 -0.00944 -0.00473 0.00000 -0.02728 -0.02825 -0.03769 D18 1.82623 -0.00597 0.00000 0.03030 0.03104 1.85727 D19 -1.45501 -0.00304 0.00000 -0.04394 -0.04267 -1.49768 D20 -0.00873 -0.00211 0.00000 -0.01423 -0.01437 -0.02310 D21 -2.13805 0.00835 0.00000 0.00700 0.00733 -2.13071 D22 2.04504 0.00213 0.00000 0.00208 0.00284 2.04788 D23 0.01705 0.00416 0.00000 0.02821 0.02915 0.04620 D24 -2.03472 0.00177 0.00000 0.01837 0.01706 -2.01766 D25 2.13325 -0.00068 0.00000 0.01040 0.01017 2.14342 D26 0.01695 0.00410 0.00000 0.02797 0.02877 0.04573 D27 -0.00281 -0.00024 0.00000 -0.00105 -0.00105 -0.00386 D28 -3.05336 0.00023 0.00000 0.03407 0.03384 -3.01952 D29 3.04103 -0.00067 0.00000 -0.03692 -0.03666 3.00437 D30 -0.00952 -0.00020 0.00000 -0.00180 -0.00178 -0.01129 D31 -1.53391 0.00420 0.00000 0.01586 0.01584 -1.51807 D32 -3.07330 -0.00210 0.00000 0.02843 0.02798 -3.04532 D33 0.22686 0.00135 0.00000 0.09910 0.09898 0.32585 D34 1.50944 0.00339 0.00000 -0.02059 -0.02051 1.48893 D35 -0.02995 -0.00291 0.00000 -0.00802 -0.00836 -0.03831 D36 -3.01297 0.00054 0.00000 0.06264 0.06264 -2.95033 D37 1.53106 -0.00381 0.00000 -0.01043 -0.01037 1.52069 D38 3.07137 0.00205 0.00000 -0.02866 -0.02836 3.04301 D39 -0.22556 -0.00230 0.00000 -0.10086 -0.10069 -0.32625 D40 -1.51891 -0.00298 0.00000 0.02529 0.02527 -1.49364 D41 0.02140 0.00288 0.00000 0.00706 0.00728 0.02868 D42 3.00766 -0.00148 0.00000 -0.06514 -0.06505 2.94261 D43 0.00487 0.00243 0.00000 0.01394 0.01407 0.01894 D44 -0.45288 0.00397 0.00000 0.02298 0.02272 -0.43016 D45 -1.54791 -0.00571 0.00000 -0.06426 -0.06415 -1.61207 D46 -2.00566 -0.00417 0.00000 -0.05522 -0.05551 -2.06117 D47 1.75043 -0.00286 0.00000 0.00352 0.00311 1.75355 D48 1.29269 -0.00132 0.00000 0.01257 0.01176 1.30445 D49 -0.00865 -0.00208 0.00000 -0.01404 -0.01406 -0.02271 D50 1.53886 0.00734 0.00000 0.06810 0.06809 1.60695 D51 -1.75581 0.00360 0.00000 -0.00109 -0.00039 -1.75620 Item Value Threshold Converged? Maximum Force 0.023220 0.000450 NO RMS Force 0.006205 0.000300 NO Maximum Displacement 0.141193 0.001800 NO RMS Displacement 0.028815 0.001200 NO Predicted change in Energy=-7.658491D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.748408 0.498236 -3.391090 2 1 0 1.257990 -0.420526 -3.164485 3 1 0 -0.327659 0.484482 -3.441650 4 6 0 1.427623 1.685818 -3.379967 5 1 0 0.901361 2.627291 -3.398772 6 1 0 2.475604 1.717644 -3.149953 7 6 0 2.239625 -0.389500 -5.422554 8 6 0 2.961501 0.858860 -5.417245 9 1 0 2.796942 -1.327214 -5.413151 10 1 0 4.052092 0.843729 -5.400241 11 6 0 0.864669 -0.397698 -5.280372 12 1 0 0.318235 -1.319850 -5.193895 13 1 0 0.319221 0.516636 -5.471304 14 6 0 2.279197 2.052277 -5.283324 15 1 0 2.799011 2.988298 -5.186544 16 1 0 1.218360 2.063910 -5.489586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074778 0.000000 3 H 1.077342 1.846657 0.000000 4 C 1.368139 2.124122 2.127916 0.000000 5 H 2.134556 3.077542 2.470619 1.078739 0.000000 6 H 2.127982 2.460603 3.076371 1.073399 1.835105 7 C 2.671826 2.462407 3.358389 3.022987 3.871392 8 C 3.022108 3.100598 3.855088 2.680884 3.383158 9 H 3.408444 2.871751 4.114874 3.884228 4.825874 10 H 3.882059 3.795255 4.811170 3.417376 4.136917 11 C 2.094183 2.152255 2.362369 2.875673 3.562629 12 H 2.596265 2.410483 2.596759 3.681727 4.375206 13 H 2.124107 2.661010 2.130489 2.639930 3.014820 14 C 2.887717 3.412785 3.556043 2.117130 2.404290 15 H 3.691752 4.252476 4.369189 2.615507 2.632020 16 H 2.660052 3.402954 3.013107 2.153425 2.188468 6 7 8 9 10 6 H 0.000000 7 C 3.108128 0.000000 8 C 2.472694 1.442059 0.000000 9 H 3.807424 1.090870 2.192262 0.000000 10 H 2.883199 2.192348 1.090829 2.507700 0.000000 11 C 3.407120 1.382312 2.448341 2.148327 3.422744 12 H 4.249507 2.146992 3.432712 2.488396 4.320340 13 H 3.388374 2.124008 2.664898 3.089056 3.747848 14 C 2.168369 2.446063 1.381201 3.421384 2.148817 15 H 2.422159 3.431928 2.148053 4.321457 2.493001 16 H 2.678516 2.658326 2.120358 3.741321 3.086562 11 12 13 14 15 11 C 0.000000 12 H 1.075375 0.000000 13 H 1.081654 1.857320 0.000000 14 C 2.829006 3.901872 2.497005 0.000000 15 H 3.900699 4.971362 3.512770 1.075039 0.000000 16 H 2.495673 3.513899 1.789648 1.080766 1.856013 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 1.465169 -0.613118 -0.286149 2 1 0 1.078578 -1.176065 -1.116080 3 1 0 2.060735 -1.131127 0.447087 4 6 0 1.401915 0.753555 -0.289090 5 1 0 1.961781 1.337408 0.424593 6 1 0 0.963665 1.281853 -1.114331 7 6 0 -1.201194 -0.783323 -0.272374 8 6 0 -1.277190 0.656727 -0.276475 9 1 0 -1.785520 -1.349710 -0.998849 10 1 0 -1.914772 1.154639 -1.008240 11 6 0 -0.281293 -1.428311 0.532957 12 1 0 -0.149011 -2.494467 0.485565 13 1 0 0.152280 -0.884576 1.361415 14 6 0 -0.439247 1.396281 0.535084 15 1 0 -0.413377 2.469861 0.485434 16 1 0 0.036679 0.901316 1.369685 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4039562 3.9906058 2.5012831 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 145.1098843341 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: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998948 -0.000642 0.002688 0.045781 Ang= -5.26 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) = 0.125508151637 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 1.0060 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 0.001563592 0.009539529 0.014082598 2 1 -0.002270036 -0.004674141 0.014289567 3 1 -0.003196246 -0.002641087 0.004593692 4 6 -0.007050997 -0.003859320 0.013896720 5 1 0.000629179 0.002570682 0.002452423 6 1 0.003413926 0.003222281 0.013686495 7 6 -0.004196971 0.006656786 -0.004342103 8 6 -0.008043182 0.000117945 -0.004777681 9 1 0.000563933 0.003357581 -0.000783519 10 1 -0.002630077 -0.002127495 -0.000625934 11 6 0.025333296 -0.002515513 -0.015756864 12 1 -0.003157503 0.000516497 -0.000738050 13 1 -0.009887408 -0.002204450 -0.011577944 14 6 0.014275450 -0.020035916 -0.013875888 15 1 -0.001987614 0.002348442 -0.000620217 16 1 -0.003359342 0.009728179 -0.009903295 ------------------------------------------------------------------- Cartesian Forces: Max 0.025333296 RMS 0.008402829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016615088 RMS 0.004176438 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01162 0.00565 0.00746 0.00931 0.01272 Eigenvalues --- 0.01324 0.01531 0.01580 0.01742 0.01803 Eigenvalues --- 0.02008 0.02098 0.02370 0.02759 0.03211 Eigenvalues --- 0.03548 0.04504 0.04799 0.05094 0.06325 Eigenvalues --- 0.06715 0.07607 0.08135 0.08744 0.09615 Eigenvalues --- 0.10067 0.10715 0.13131 0.21324 0.21786 Eigenvalues --- 0.23528 0.23642 0.25055 0.25920 0.26822 Eigenvalues --- 0.26997 0.27703 0.28157 0.28592 0.49084 Eigenvalues --- 0.52342 0.66881 Eigenvectors required to have negative eigenvalues: D39 D33 D6 D11 D8 1 0.26108 -0.25609 -0.24054 0.23882 0.22074 A12 A13 A3 D4 A6 1 -0.21564 0.21158 -0.21128 -0.20927 0.20717 RFO step: Lambda0=3.652337728D-03 Lambda=-1.77856154D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.558 Iteration 1 RMS(Cart)= 0.02659381 RMS(Int)= 0.00096848 Iteration 2 RMS(Cart)= 0.00081426 RMS(Int)= 0.00048747 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00048747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03104 0.00443 0.00000 0.00314 0.00330 2.03434 R2 2.03588 0.00071 0.00000 0.00408 0.00367 2.03955 R3 2.58541 0.00141 0.00000 0.01053 0.01072 2.59613 R4 4.01398 0.01007 0.00000 0.10202 0.10205 4.11603 R5 4.06717 0.01608 0.00000 0.12463 0.12444 4.19162 R6 4.02604 0.00706 0.00000 0.07231 0.07271 4.09875 R7 2.03852 0.00189 0.00000 0.00294 0.00294 2.04146 R8 2.02843 0.00460 0.00000 0.00369 0.00376 2.03219 R9 4.06938 0.01204 0.00000 0.10829 0.10838 4.17776 R10 4.09762 0.01662 0.00000 0.12367 0.12351 4.22113 R11 2.72510 -0.01074 0.00000 -0.02780 -0.02799 2.69710 R12 2.06145 -0.00260 0.00000 -0.00250 -0.00250 2.05894 R13 2.61219 -0.00822 0.00000 -0.00385 -0.00392 2.60827 R14 2.06137 -0.00261 0.00000 -0.00243 -0.00243 2.05893 R15 2.61009 -0.00861 0.00000 -0.00313 -0.00326 2.60684 R16 2.03216 0.00110 0.00000 0.00398 0.00398 2.03614 R17 2.04403 0.00497 0.00000 0.00387 0.00389 2.04792 R18 2.03153 0.00103 0.00000 0.00378 0.00378 2.03531 R19 2.04235 0.00435 0.00000 0.00452 0.00460 2.04695 A1 2.06298 -0.00231 0.00000 -0.01632 -0.01638 2.04660 A2 2.10010 -0.00170 0.00000 -0.00185 -0.00299 2.09711 A3 1.88566 -0.00132 0.00000 0.05750 0.05727 1.94293 A4 2.10288 0.00444 0.00000 0.00621 0.00530 2.10817 A5 1.67172 0.00101 0.00000 0.00976 0.00982 1.68154 A6 1.26297 0.00178 0.00000 -0.05584 -0.05588 1.20709 A7 2.11208 0.00416 0.00000 0.00453 0.00402 2.11610 A8 2.10851 -0.00192 0.00000 -0.00077 -0.00178 2.10673 A9 1.66714 0.00000 0.00000 0.00661 0.00644 1.67358 A10 2.04222 -0.00195 0.00000 -0.01679 -0.01737 2.02485 A11 1.35132 0.00145 0.00000 -0.00760 -0.00722 1.34410 A12 1.87507 -0.00181 0.00000 0.05960 0.05944 1.93450 A13 1.27167 0.00197 0.00000 -0.05883 -0.05887 1.21280 A14 2.08101 -0.00415 0.00000 -0.00547 -0.00535 2.07566 A15 2.09749 0.00358 0.00000 0.00011 -0.00027 2.09722 A16 2.09692 0.00055 0.00000 0.00300 0.00308 2.10000 A17 2.08120 -0.00395 0.00000 -0.00578 -0.00563 2.07557 A18 2.09561 0.00320 0.00000 0.00126 0.00081 2.09643 A19 2.09944 0.00072 0.00000 0.00215 0.00226 2.10170 A20 1.49012 0.00645 0.00000 0.03232 0.03122 1.52133 A21 1.57550 0.00045 0.00000 -0.02250 -0.02173 1.55378 A22 1.84903 -0.00490 0.00000 0.04261 0.04209 1.89112 A23 2.11623 0.00151 0.00000 0.00424 0.00396 2.12018 A24 2.06965 0.00146 0.00000 0.01436 0.01327 2.08292 A25 2.07467 -0.00334 0.00000 -0.02984 -0.02982 2.04486 A26 1.28483 0.00431 0.00000 -0.04587 -0.04601 1.23882 A27 1.54298 0.00397 0.00000 -0.03911 -0.03920 1.50378 A28 1.48801 0.00706 0.00000 0.03099 0.02993 1.51794 A29 1.57280 -0.00010 0.00000 -0.02405 -0.02347 1.54932 A30 1.85286 -0.00428 0.00000 0.04932 0.04893 1.90178 A31 2.12020 0.00189 0.00000 0.00333 0.00306 2.12326 A32 2.06653 0.00044 0.00000 0.01329 0.01190 2.07843 A33 2.07422 -0.00285 0.00000 -0.02861 -0.02851 2.04571 A34 1.28258 0.00398 0.00000 -0.05186 -0.05201 1.23057 D1 1.46899 -0.00045 0.00000 0.03634 0.03514 1.50412 D2 -1.87004 0.00252 0.00000 -0.03074 -0.03147 -1.90151 D3 0.01941 0.00195 0.00000 0.02232 0.02241 0.04181 D4 -2.91515 -0.00099 0.00000 0.07223 0.07253 -2.84262 D5 0.00451 0.00034 0.00000 0.00009 0.00009 0.00460 D6 1.99566 -0.00259 0.00000 0.07727 0.07721 2.07287 D7 0.02446 0.00126 0.00000 0.00102 0.00106 0.02552 D8 2.94413 0.00259 0.00000 -0.07111 -0.07138 2.87274 D9 -1.34791 -0.00034 0.00000 0.00606 0.00574 -1.34218 D10 1.36395 0.00058 0.00000 -0.00396 -0.00365 1.36031 D11 -1.99957 0.00190 0.00000 -0.07610 -0.07609 -2.07566 D12 -0.00842 -0.00103 0.00000 0.00108 0.00104 -0.00739 D13 -0.03836 -0.00388 0.00000 -0.04508 -0.04632 -0.08468 D14 2.13497 -0.00575 0.00000 -0.02265 -0.02276 2.11221 D15 2.02930 -0.00072 0.00000 -0.01729 -0.01688 2.01242 D16 -2.13612 0.00047 0.00000 -0.01238 -0.01264 -2.14876 D17 -0.03769 -0.00375 0.00000 -0.04401 -0.04486 -0.08255 D18 1.85727 -0.00395 0.00000 0.03121 0.03191 1.88919 D19 -1.49768 -0.00192 0.00000 -0.03561 -0.03439 -1.53206 D20 -0.02310 -0.00163 0.00000 -0.02012 -0.02009 -0.04319 D21 -2.13071 0.00605 0.00000 0.01933 0.01923 -2.11148 D22 2.04788 0.00182 0.00000 0.01588 0.01630 2.06418 D23 0.04620 0.00333 0.00000 0.04143 0.04237 0.08858 D24 -2.01766 0.00104 0.00000 0.01506 0.01443 -2.00322 D25 2.14342 -0.00053 0.00000 0.01091 0.01094 2.15436 D26 0.04573 0.00324 0.00000 0.04077 0.04146 0.08719 D27 -0.00386 -0.00017 0.00000 -0.00112 -0.00115 -0.00502 D28 -3.01952 -0.00002 0.00000 0.02012 0.01989 -2.99963 D29 3.00437 -0.00030 0.00000 -0.02116 -0.02098 2.98338 D30 -0.01129 -0.00015 0.00000 0.00008 0.00006 -0.01123 D31 -1.51807 0.00297 0.00000 0.01122 0.01112 -1.50696 D32 -3.04532 -0.00133 0.00000 0.01836 0.01787 -3.02744 D33 0.32585 0.00098 0.00000 0.07837 0.07835 0.40420 D34 1.48893 0.00248 0.00000 -0.00966 -0.00965 1.47929 D35 -0.03831 -0.00183 0.00000 -0.00252 -0.00289 -0.04120 D36 -2.95033 0.00049 0.00000 0.05749 0.05759 -2.89274 D37 1.52069 -0.00267 0.00000 -0.00849 -0.00832 1.51237 D38 3.04301 0.00136 0.00000 -0.01807 -0.01776 3.02526 D39 -0.32625 -0.00163 0.00000 -0.08223 -0.08225 -0.40849 D40 -1.49364 -0.00218 0.00000 0.01355 0.01362 -1.48002 D41 0.02868 0.00185 0.00000 0.00396 0.00418 0.03286 D42 2.94261 -0.00114 0.00000 -0.06019 -0.06031 2.88230 D43 0.01894 0.00186 0.00000 0.02158 0.02136 0.04030 D44 -0.43016 0.00306 0.00000 0.03446 0.03413 -0.39603 D45 -1.61207 -0.00347 0.00000 -0.04522 -0.04550 -1.65757 D46 -2.06117 -0.00227 0.00000 -0.03233 -0.03273 -2.09390 D47 1.75355 -0.00184 0.00000 0.00895 0.00818 1.76173 D48 1.30445 -0.00064 0.00000 0.02184 0.02095 1.32539 D49 -0.02271 -0.00158 0.00000 -0.01961 -0.01939 -0.04210 D50 1.60695 0.00451 0.00000 0.04885 0.04931 1.65627 D51 -1.75620 0.00222 0.00000 -0.00952 -0.00842 -1.76463 Item Value Threshold Converged? Maximum Force 0.016615 0.000450 NO RMS Force 0.004176 0.000300 NO Maximum Displacement 0.134635 0.001800 NO RMS Displacement 0.026446 0.001200 NO Predicted change in Energy=-6.278270D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.751592 0.494469 -3.388544 2 1 0 1.245828 -0.415245 -3.093494 3 1 0 -0.326137 0.476145 -3.443509 4 6 0 1.434987 1.686191 -3.376933 5 1 0 0.912931 2.631718 -3.398751 6 1 0 2.467493 1.724241 -3.078708 7 6 0 2.242364 -0.383004 -5.444702 8 6 0 2.955812 0.853114 -5.438707 9 1 0 2.804763 -1.316133 -5.435393 10 1 0 4.045005 0.832754 -5.420188 11 6 0 0.872059 -0.393629 -5.279776 12 1 0 0.324913 -1.316113 -5.176752 13 1 0 0.301399 0.495897 -5.519618 14 6 0 2.276715 2.043490 -5.281257 15 1 0 2.796444 2.979897 -5.167092 16 1 0 1.226013 2.088599 -5.540709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076524 0.000000 3 H 1.079285 1.840696 0.000000 4 C 1.373814 2.128885 2.137802 0.000000 5 H 2.143354 3.080257 2.486722 1.080296 0.000000 6 H 2.133695 2.463754 3.081427 1.075386 1.828279 7 C 2.687033 2.553880 3.367508 3.034649 3.878383 8 C 3.031564 3.167460 3.859289 2.694038 3.390902 9 H 3.418096 2.954043 4.120970 3.889408 4.828298 10 H 3.884403 3.847908 4.810542 3.422783 4.139126 11 C 2.092842 2.218108 2.358825 2.874605 3.562674 12 H 2.580301 2.449412 2.576856 3.672254 4.369488 13 H 2.178108 2.758298 2.168968 2.700541 3.071446 14 C 2.882330 3.448828 3.550877 2.112492 2.397863 15 H 3.677228 4.269802 4.357755 2.594593 2.606891 16 H 2.719952 3.501212 3.067152 2.210776 2.231811 6 7 8 9 10 6 H 0.000000 7 C 3.176333 0.000000 8 C 2.562599 1.427245 0.000000 9 H 3.861553 1.089546 2.174502 0.000000 10 H 2.960714 2.174438 1.089541 2.481159 0.000000 11 C 3.446082 1.380236 2.433445 2.147225 3.404602 12 H 4.270386 2.149212 3.419912 2.493301 4.303020 13 H 3.486952 2.132001 2.679564 3.091502 3.760046 14 C 2.233728 2.432235 1.379478 3.404360 2.147565 15 H 2.458909 3.419528 2.149972 4.304408 2.496635 16 H 2.781273 2.674136 2.128152 3.754430 3.088428 11 12 13 14 15 11 C 0.000000 12 H 1.077479 0.000000 13 H 1.083713 1.844314 0.000000 14 C 2.812936 3.886822 2.520661 0.000000 15 H 3.885439 4.956235 3.538330 1.077038 0.000000 16 H 2.520877 3.540693 1.841753 1.083201 1.843979 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 1.451820 -0.659744 -0.275029 2 1 0 1.122085 -1.208211 -1.140686 3 1 0 2.018066 -1.201318 0.467211 4 6 0 1.430313 0.713896 -0.278914 5 1 0 1.995652 1.285185 0.442931 6 1 0 1.081816 1.255213 -1.140297 7 6 0 -1.234050 -0.738771 -0.274340 8 6 0 -1.263602 0.688165 -0.277518 9 1 0 -1.828201 -1.279829 -1.010106 10 1 0 -1.875900 1.200856 -1.018691 11 6 0 -0.330674 -1.411931 0.523042 12 1 0 -0.218021 -2.481982 0.465937 13 1 0 0.078733 -0.917265 1.396039 14 6 0 -0.397987 1.400197 0.526648 15 1 0 -0.324720 2.473104 0.467381 16 1 0 0.015567 0.923372 1.406952 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4302516 3.9522090 2.4949385 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 144.8926647664 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: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.000371 0.004223 0.015506 Ang= -1.84 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) = 0.119021979585 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 1.0057 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 0.001843903 0.006308557 0.008312087 2 1 -0.001912596 -0.003451032 0.009821474 3 1 -0.001915486 -0.001591039 0.003489702 4 6 -0.004261024 -0.002621918 0.008066074 5 1 0.000289349 0.001268533 0.001288996 6 1 0.002488981 0.002195895 0.009409792 7 6 -0.002321626 0.002010757 -0.002171520 8 6 -0.002893642 0.000903275 -0.002535593 9 1 0.000385947 0.001530128 -0.000714151 10 1 -0.001126993 -0.001081646 -0.000571880 11 6 0.014135565 -0.000771702 -0.009983156 12 1 -0.001870955 0.000365731 -0.000498271 13 1 -0.006961195 -0.002191878 -0.008325255 14 6 0.007227713 -0.011518265 -0.008642416 15 1 -0.001252738 0.001410050 -0.000390084 16 1 -0.001855205 0.007234554 -0.006555801 ------------------------------------------------------------------- Cartesian Forces: Max 0.014135565 RMS 0.005123144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010502857 RMS 0.002471325 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01088 0.00564 0.00746 0.00929 0.01269 Eigenvalues --- 0.01342 0.01522 0.01575 0.01737 0.01799 Eigenvalues --- 0.02012 0.02081 0.02366 0.02755 0.03192 Eigenvalues --- 0.03521 0.04420 0.04759 0.05026 0.06241 Eigenvalues --- 0.06597 0.07286 0.07987 0.08635 0.09518 Eigenvalues --- 0.10022 0.10545 0.13052 0.21132 0.21586 Eigenvalues --- 0.23503 0.23610 0.25008 0.25830 0.26770 Eigenvalues --- 0.26994 0.27689 0.28132 0.28568 0.48974 Eigenvalues --- 0.52266 0.66793 Eigenvectors required to have negative eigenvalues: D39 D33 D6 D11 D8 1 -0.27001 0.26500 0.23633 -0.23503 -0.21372 A12 A3 A13 D4 A6 1 0.21079 0.20869 -0.20712 0.20605 -0.20423 RFO step: Lambda0=1.106181756D-03 Lambda=-9.14093659D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.02571118 RMS(Int)= 0.00081111 Iteration 2 RMS(Cart)= 0.00065866 RMS(Int)= 0.00043962 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00043962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03434 0.00295 0.00000 0.00463 0.00478 2.03912 R2 2.03955 0.00048 0.00000 0.00306 0.00263 2.04218 R3 2.59613 0.00117 0.00000 0.00614 0.00627 2.60240 R4 4.11603 0.00671 0.00000 0.11888 0.11871 4.23474 R5 4.19162 0.01032 0.00000 0.13472 0.13460 4.32622 R6 4.09875 0.00471 0.00000 0.08492 0.08543 4.18419 R7 2.04146 0.00094 0.00000 0.00186 0.00186 2.04332 R8 2.03219 0.00315 0.00000 0.00624 0.00629 2.03848 R9 4.17776 0.00767 0.00000 0.11172 0.11171 4.28947 R10 4.22113 0.01050 0.00000 0.12890 0.12881 4.34995 R11 2.69710 -0.00377 0.00000 -0.00877 -0.00890 2.68820 R12 2.05894 -0.00112 0.00000 -0.00108 -0.00108 2.05787 R13 2.60827 -0.00333 0.00000 -0.00446 -0.00447 2.60380 R14 2.05893 -0.00112 0.00000 -0.00100 -0.00100 2.05793 R15 2.60684 -0.00348 0.00000 -0.00367 -0.00379 2.60304 R16 2.03614 0.00059 0.00000 0.00354 0.00354 2.03968 R17 2.04792 0.00288 0.00000 0.00196 0.00205 2.04997 R18 2.03531 0.00058 0.00000 0.00376 0.00376 2.03906 R19 2.04695 0.00252 0.00000 0.00311 0.00320 2.05015 A1 2.04660 -0.00161 0.00000 -0.02106 -0.02080 2.02580 A2 2.09711 -0.00070 0.00000 0.00145 0.00058 2.09769 A3 1.94293 -0.00091 0.00000 0.04377 0.04336 1.98629 A4 2.10817 0.00262 0.00000 0.00626 0.00545 2.11363 A5 1.68154 0.00091 0.00000 0.01318 0.01306 1.69460 A6 1.20709 0.00104 0.00000 -0.04458 -0.04470 1.16239 A7 2.11610 0.00232 0.00000 0.00303 0.00274 2.11884 A8 2.10673 -0.00095 0.00000 -0.00218 -0.00306 2.10367 A9 1.67358 0.00044 0.00000 0.01561 0.01539 1.68897 A10 2.02485 -0.00118 0.00000 -0.01400 -0.01408 2.01077 A11 1.34410 0.00060 0.00000 -0.01855 -0.01820 1.32590 A12 1.93450 -0.00115 0.00000 0.04624 0.04597 1.98047 A13 1.21280 0.00110 0.00000 -0.04715 -0.04723 1.16558 A14 2.07566 -0.00219 0.00000 -0.00664 -0.00660 2.06906 A15 2.09722 0.00186 0.00000 0.00202 0.00196 2.09919 A16 2.10000 0.00031 0.00000 0.00338 0.00337 2.10338 A17 2.07557 -0.00209 0.00000 -0.00677 -0.00670 2.06887 A18 2.09643 0.00167 0.00000 0.00295 0.00277 2.09920 A19 2.10170 0.00040 0.00000 0.00228 0.00234 2.10404 A20 1.52133 0.00364 0.00000 0.02296 0.02179 1.54312 A21 1.55378 0.00031 0.00000 -0.01861 -0.01778 1.53600 A22 1.89112 -0.00291 0.00000 0.03398 0.03337 1.92448 A23 2.12018 0.00088 0.00000 0.00270 0.00248 2.12267 A24 2.08292 0.00108 0.00000 0.01914 0.01862 2.10154 A25 2.04486 -0.00223 0.00000 -0.03234 -0.03232 2.01254 A26 1.23882 0.00258 0.00000 -0.03726 -0.03739 1.20143 A27 1.50378 0.00236 0.00000 -0.03055 -0.03074 1.47304 A28 1.51794 0.00393 0.00000 0.01994 0.01887 1.53681 A29 1.54932 0.00003 0.00000 -0.01600 -0.01540 1.53392 A30 1.90178 -0.00249 0.00000 0.03621 0.03575 1.93753 A31 2.12326 0.00105 0.00000 0.00112 0.00097 2.12424 A32 2.07843 0.00052 0.00000 0.02056 0.01983 2.09826 A33 2.04571 -0.00195 0.00000 -0.03279 -0.03270 2.01301 A34 1.23057 0.00236 0.00000 -0.03914 -0.03933 1.19124 D1 1.50412 -0.00042 0.00000 0.02822 0.02696 1.53109 D2 -1.90151 0.00128 0.00000 -0.02600 -0.02682 -1.92834 D3 0.04181 0.00132 0.00000 0.02636 0.02618 0.06799 D4 -2.84262 -0.00041 0.00000 0.05518 0.05539 -2.78723 D5 0.00460 0.00019 0.00000 -0.00037 -0.00034 0.00426 D6 2.07287 -0.00133 0.00000 0.06759 0.06753 2.14040 D7 0.02552 0.00068 0.00000 -0.00517 -0.00517 0.02035 D8 2.87274 0.00128 0.00000 -0.06071 -0.06090 2.81184 D9 -1.34218 -0.00024 0.00000 0.00725 0.00697 -1.33521 D10 1.36031 0.00038 0.00000 -0.00941 -0.00912 1.35119 D11 -2.07566 0.00098 0.00000 -0.06496 -0.06485 -2.14051 D12 -0.00739 -0.00054 0.00000 0.00301 0.00302 -0.00437 D13 -0.08468 -0.00273 0.00000 -0.05578 -0.05690 -0.14158 D14 2.11221 -0.00341 0.00000 -0.02834 -0.02851 2.08370 D15 2.01242 -0.00054 0.00000 -0.02092 -0.02085 1.99156 D16 -2.14876 0.00015 0.00000 -0.01809 -0.01846 -2.16722 D17 -0.08255 -0.00258 0.00000 -0.05396 -0.05476 -0.13731 D18 1.88919 -0.00200 0.00000 0.03192 0.03257 1.92176 D19 -1.53206 -0.00086 0.00000 -0.01820 -0.01728 -1.54934 D20 -0.04319 -0.00109 0.00000 -0.02338 -0.02320 -0.06639 D21 -2.11148 0.00362 0.00000 0.02555 0.02525 -2.08624 D22 2.06418 0.00134 0.00000 0.02535 0.02546 2.08964 D23 0.08858 0.00232 0.00000 0.05029 0.05115 0.13973 D24 -2.00322 0.00057 0.00000 0.01493 0.01483 -1.98840 D25 2.15436 -0.00025 0.00000 0.01376 0.01394 2.16830 D26 0.08719 0.00222 0.00000 0.04905 0.04962 0.13682 D27 -0.00502 -0.00010 0.00000 -0.00027 -0.00031 -0.00533 D28 -2.99963 0.00005 0.00000 0.01141 0.01120 -2.98843 D29 2.98338 -0.00022 0.00000 -0.00916 -0.00904 2.97435 D30 -0.01123 -0.00007 0.00000 0.00252 0.00248 -0.00875 D31 -1.50696 0.00195 0.00000 0.00699 0.00689 -1.50007 D32 -3.02744 -0.00058 0.00000 0.01495 0.01453 -3.01292 D33 0.40420 0.00084 0.00000 0.06237 0.06229 0.46649 D34 1.47929 0.00161 0.00000 -0.00291 -0.00289 1.47639 D35 -0.04120 -0.00092 0.00000 0.00504 0.00475 -0.03645 D36 -2.89274 0.00050 0.00000 0.05247 0.05251 -2.84023 D37 1.51237 -0.00176 0.00000 -0.00869 -0.00850 1.50387 D38 3.02526 0.00062 0.00000 -0.01527 -0.01500 3.01025 D39 -0.40849 -0.00120 0.00000 -0.06491 -0.06494 -0.47343 D40 -1.48002 -0.00140 0.00000 0.00393 0.00401 -1.47601 D41 0.03286 0.00098 0.00000 -0.00265 -0.00249 0.03037 D42 2.88230 -0.00085 0.00000 -0.05228 -0.05243 2.82987 D43 0.04030 0.00123 0.00000 0.02506 0.02461 0.06491 D44 -0.39603 0.00204 0.00000 0.04066 0.04018 -0.35585 D45 -1.65757 -0.00186 0.00000 -0.03135 -0.03184 -1.68940 D46 -2.09390 -0.00105 0.00000 -0.01575 -0.01627 -2.11017 D47 1.76173 -0.00098 0.00000 0.00875 0.00796 1.76969 D48 1.32539 -0.00017 0.00000 0.02435 0.02353 1.34892 D49 -0.04210 -0.00104 0.00000 -0.02248 -0.02208 -0.06418 D50 1.65627 0.00245 0.00000 0.03230 0.03300 1.68926 D51 -1.76463 0.00118 0.00000 -0.00999 -0.00896 -1.77359 Item Value Threshold Converged? Maximum Force 0.010503 0.000450 NO RMS Force 0.002471 0.000300 NO Maximum Displacement 0.129440 0.001800 NO RMS Displacement 0.025630 0.001200 NO Predicted change in Energy=-4.087479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754697 0.491191 -3.378113 2 1 0 1.229667 -0.411068 -3.024997 3 1 0 -0.324181 0.468505 -3.436166 4 6 0 1.441648 1.684714 -3.368611 5 1 0 0.923488 2.633233 -3.400024 6 1 0 2.459115 1.728568 -3.012992 7 6 0 2.242369 -0.379924 -5.461890 8 6 0 2.952368 0.852745 -5.456409 9 1 0 2.811443 -1.308330 -5.452483 10 1 0 4.040895 0.826078 -5.437896 11 6 0 0.875760 -0.395195 -5.286755 12 1 0 0.330514 -1.319348 -5.169913 13 1 0 0.276585 0.464503 -5.567278 14 6 0 2.278082 2.041787 -5.286278 15 1 0 2.800887 2.977047 -5.158765 16 1 0 1.238847 2.127885 -5.585563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079054 0.000000 3 H 1.080676 1.832253 0.000000 4 C 1.377131 2.134317 2.145199 0.000000 5 H 2.148794 3.082557 2.498806 1.081280 0.000000 6 H 2.137629 2.467738 3.084408 1.078715 1.823832 7 C 2.704466 2.639126 3.377953 3.047246 3.881992 8 C 3.046276 3.236771 3.868435 2.708016 3.393408 9 H 3.430960 3.033114 4.129747 3.895789 4.828342 10 H 3.892808 3.905844 4.815461 3.431513 4.139681 11 C 2.107902 2.289334 2.368653 2.885400 3.568391 12 H 2.582349 2.496820 2.575057 3.674738 4.371158 13 H 2.240926 2.852750 2.214176 2.771358 3.133507 14 C 2.892429 3.497008 3.559481 2.122398 2.396392 15 H 3.679280 4.301281 4.361901 2.592741 2.595382 16 H 2.790341 3.605948 3.133130 2.269891 2.265262 6 7 8 9 10 6 H 0.000000 7 C 3.238800 0.000000 8 C 2.642093 1.422534 0.000000 9 H 3.911266 1.088977 2.165669 0.000000 10 H 3.032602 2.165575 1.089011 2.463222 0.000000 11 C 3.491044 1.377870 2.428670 2.146660 3.395944 12 H 4.298028 2.150106 3.416751 2.496993 4.294368 13 H 3.589663 2.142072 2.706074 3.095419 3.783848 14 C 2.301893 2.428333 1.377471 3.396378 2.146729 15 H 2.505963 3.416589 2.150394 4.295444 2.498439 16 H 2.875175 2.703971 2.139817 3.781315 3.093215 11 12 13 14 15 11 C 0.000000 12 H 1.079353 0.000000 13 H 1.084797 1.828368 0.000000 14 C 2.811653 3.886359 2.563743 0.000000 15 H 3.885166 4.955994 3.584949 1.079025 0.000000 16 H 2.566525 3.589045 1.921749 1.084894 1.828443 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 1.462308 -0.665440 -0.264276 2 1 0 1.201744 -1.214809 -1.155711 3 1 0 2.012716 -1.213211 0.487296 4 6 0 1.442024 0.711535 -0.268710 5 1 0 1.989605 1.285399 0.466137 6 1 0 1.162631 1.252616 -1.159102 7 6 0 -1.241269 -0.732584 -0.281565 8 6 0 -1.265863 0.689735 -0.283751 9 1 0 -1.828311 -1.264388 -1.028852 10 1 0 -1.866985 1.198521 -1.035904 11 6 0 -0.347489 -1.410650 0.518379 12 1 0 -0.228161 -2.481343 0.452200 13 1 0 0.025924 -0.957903 1.430721 14 6 0 -0.403383 1.400446 0.521510 15 1 0 -0.317650 2.473843 0.452489 16 1 0 -0.029482 0.963019 1.441212 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4191131 3.8997945 2.4755316 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 144.4841082452 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: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000051 0.005504 0.001574 Ang= -0.66 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) = 0.114722543968 A.U. after 13 cycles NFock= 12 Conv=0.41D-08 -V/T= 1.0055 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 0.002377196 0.006205809 0.006145311 2 1 -0.001353734 -0.002137968 0.005120757 3 1 -0.000840662 -0.000766137 0.001745210 4 6 -0.003898353 -0.003716813 0.006142973 5 1 0.000190861 0.000375267 0.000090580 6 1 0.001327173 0.001455875 0.004855956 7 6 -0.001689445 0.001133592 -0.000918164 8 6 -0.001819235 0.000889699 -0.001107047 9 1 0.000140712 0.000563333 -0.000333755 10 1 -0.000412346 -0.000411205 -0.000240561 11 6 0.007495017 -0.000892612 -0.007321403 12 1 -0.000664878 0.000134493 -0.000053079 13 1 -0.003816692 -0.001472695 -0.004517261 14 6 0.004142215 -0.005907058 -0.006646682 15 1 -0.000485998 0.000520484 0.000052212 16 1 -0.000691832 0.004025935 -0.003015048 ------------------------------------------------------------------- Cartesian Forces: Max 0.007495017 RMS 0.003211758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006215843 RMS 0.001448271 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00462 0.00564 0.00746 0.00919 0.01260 Eigenvalues --- 0.01356 0.01509 0.01562 0.01721 0.01795 Eigenvalues --- 0.01952 0.02052 0.02295 0.02519 0.03160 Eigenvalues --- 0.03490 0.04359 0.04716 0.04959 0.06164 Eigenvalues --- 0.06482 0.06730 0.07836 0.08526 0.09409 Eigenvalues --- 0.09998 0.10398 0.12978 0.20929 0.21390 Eigenvalues --- 0.23452 0.23573 0.24959 0.25750 0.26720 Eigenvalues --- 0.26988 0.27676 0.28102 0.28529 0.48880 Eigenvalues --- 0.52220 0.66741 Eigenvectors required to have negative eigenvalues: D39 D33 D46 D11 D50 1 -0.28252 0.27798 -0.21148 -0.20965 0.20750 D6 A3 D4 A12 A34 1 0.20655 0.19763 0.19620 0.19615 -0.19452 RFO step: Lambda0=2.945973186D-03 Lambda=-4.56717343D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.614 Iteration 1 RMS(Cart)= 0.03259707 RMS(Int)= 0.00154159 Iteration 2 RMS(Cart)= 0.00134674 RMS(Int)= 0.00074764 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00074764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03912 0.00160 0.00000 0.00329 0.00339 2.04251 R2 2.04218 0.00010 0.00000 0.00340 0.00311 2.04530 R3 2.60240 -0.00161 0.00000 0.01511 0.01503 2.61743 R4 4.23474 0.00424 0.00000 0.07773 0.07787 4.31260 R5 4.32622 0.00613 0.00000 0.08678 0.08651 4.41272 R6 4.18419 0.00278 0.00000 0.02803 0.02833 4.21251 R7 2.04332 0.00024 0.00000 0.00169 0.00169 2.04501 R8 2.03848 0.00161 0.00000 0.00375 0.00373 2.04221 R9 4.28947 0.00452 0.00000 0.07400 0.07418 4.36365 R10 4.34995 0.00622 0.00000 0.07985 0.07962 4.42957 R11 2.68820 -0.00161 0.00000 -0.02375 -0.02366 2.66454 R12 2.05787 -0.00041 0.00000 -0.00049 -0.00049 2.05738 R13 2.60380 -0.00212 0.00000 0.01479 0.01485 2.61865 R14 2.05793 -0.00041 0.00000 -0.00050 -0.00050 2.05743 R15 2.60304 -0.00220 0.00000 0.01499 0.01501 2.61805 R16 2.03968 0.00021 0.00000 0.00193 0.00193 2.04161 R17 2.04997 0.00149 0.00000 -0.00076 -0.00086 2.04911 R18 2.03906 0.00022 0.00000 0.00205 0.00205 2.04111 R19 2.05015 0.00114 0.00000 0.00004 0.00003 2.05018 A1 2.02580 -0.00090 0.00000 -0.00789 -0.00766 2.01814 A2 2.09769 -0.00011 0.00000 -0.00787 -0.01035 2.08734 A3 1.98629 -0.00097 0.00000 0.07971 0.07963 2.06592 A4 2.11363 0.00133 0.00000 -0.00612 -0.00663 2.10700 A5 1.69460 0.00068 0.00000 0.00392 0.00395 1.69855 A6 1.16239 0.00097 0.00000 -0.08000 -0.08007 1.08232 A7 2.11884 0.00108 0.00000 -0.00707 -0.00719 2.11165 A8 2.10367 -0.00022 0.00000 -0.00928 -0.01144 2.09224 A9 1.68897 0.00041 0.00000 0.00089 0.00093 1.68990 A10 2.01077 -0.00059 0.00000 -0.00606 -0.00648 2.00429 A11 1.32590 0.00016 0.00000 -0.01732 -0.01714 1.30876 A12 1.98047 -0.00109 0.00000 0.07955 0.07955 2.06002 A13 1.16558 0.00101 0.00000 -0.08052 -0.08065 1.08493 A14 2.06906 -0.00097 0.00000 0.00905 0.00933 2.07839 A15 2.09919 0.00095 0.00000 -0.01038 -0.01171 2.08748 A16 2.10338 0.00000 0.00000 -0.00481 -0.00456 2.09882 A17 2.06887 -0.00093 0.00000 0.00898 0.00928 2.07815 A18 2.09920 0.00086 0.00000 -0.01029 -0.01167 2.08753 A19 2.10404 0.00005 0.00000 -0.00468 -0.00441 2.09963 A20 1.54312 0.00198 0.00000 0.03964 0.03930 1.58242 A21 1.53600 0.00014 0.00000 -0.04041 -0.03997 1.49603 A22 1.92448 -0.00196 0.00000 0.07222 0.07213 1.99661 A23 2.12267 0.00035 0.00000 -0.00776 -0.00794 2.11473 A24 2.10154 0.00054 0.00000 -0.00878 -0.01202 2.08951 A25 2.01254 -0.00095 0.00000 -0.00731 -0.00710 2.00544 A26 1.20143 0.00177 0.00000 -0.07569 -0.07593 1.12549 A27 1.47304 0.00158 0.00000 -0.06893 -0.06908 1.40396 A28 1.53681 0.00215 0.00000 0.04104 0.04065 1.57746 A29 1.53392 -0.00001 0.00000 -0.04588 -0.04560 1.48831 A30 1.93753 -0.00184 0.00000 0.07488 0.07492 2.01246 A31 2.12424 0.00046 0.00000 -0.00734 -0.00739 2.11685 A32 2.09826 0.00024 0.00000 -0.00928 -0.01276 2.08549 A33 2.01301 -0.00081 0.00000 -0.00705 -0.00657 2.00644 A34 1.19124 0.00176 0.00000 -0.07750 -0.07784 1.11340 D1 1.53109 -0.00064 0.00000 0.02351 0.02297 1.55406 D2 -1.92834 0.00069 0.00000 -0.05073 -0.05117 -1.97951 D3 0.06799 0.00073 0.00000 0.01563 0.01624 0.08423 D4 -2.78723 -0.00065 0.00000 0.07932 0.07918 -2.70804 D5 0.00426 0.00012 0.00000 0.00206 0.00203 0.00629 D6 2.14040 -0.00107 0.00000 0.09900 0.09856 2.23895 D7 0.02035 0.00032 0.00000 0.00095 0.00097 0.02132 D8 2.81184 0.00108 0.00000 -0.07631 -0.07618 2.73566 D9 -1.33521 -0.00010 0.00000 0.02063 0.02034 -1.31487 D10 1.35119 0.00011 0.00000 -0.02083 -0.02054 1.33065 D11 -2.14051 0.00088 0.00000 -0.09809 -0.09770 -2.23820 D12 -0.00437 -0.00030 0.00000 -0.00115 -0.00117 -0.00554 D13 -0.14158 -0.00158 0.00000 -0.03487 -0.03664 -0.17822 D14 2.08370 -0.00175 0.00000 -0.00228 -0.00279 2.08091 D15 1.99156 -0.00045 0.00000 -0.01180 -0.01070 1.98086 D16 -2.16722 -0.00022 0.00000 -0.01969 -0.01967 -2.18688 D17 -0.13731 -0.00147 0.00000 -0.03313 -0.03462 -0.17193 D18 1.92176 -0.00112 0.00000 0.04610 0.04647 1.96823 D19 -1.54934 -0.00008 0.00000 -0.02676 -0.02621 -1.57556 D20 -0.06639 -0.00060 0.00000 -0.01493 -0.01541 -0.08180 D21 -2.08624 0.00189 0.00000 0.00570 0.00611 -2.08013 D22 2.08964 0.00087 0.00000 0.01301 0.01350 2.10314 D23 0.13973 0.00136 0.00000 0.03365 0.03516 0.17489 D24 -1.98840 0.00045 0.00000 0.01011 0.00864 -1.97976 D25 2.16830 0.00013 0.00000 0.01723 0.01684 2.18514 D26 0.13682 0.00128 0.00000 0.03249 0.03382 0.17064 D27 -0.00533 -0.00004 0.00000 -0.00182 -0.00182 -0.00715 D28 -2.98843 0.00012 0.00000 0.04117 0.04108 -2.94735 D29 2.97435 -0.00020 0.00000 -0.04488 -0.04478 2.92957 D30 -0.00875 -0.00004 0.00000 -0.00189 -0.00188 -0.01063 D31 -1.50007 0.00125 0.00000 0.01907 0.01877 -1.48130 D32 -3.01292 -0.00012 0.00000 0.04159 0.04118 -2.97174 D33 0.46649 0.00029 0.00000 0.12710 0.12629 0.59277 D34 1.47639 0.00100 0.00000 -0.02357 -0.02341 1.45298 D35 -0.03645 -0.00036 0.00000 -0.00105 -0.00100 -0.03745 D36 -2.84023 0.00004 0.00000 0.08447 0.08411 -2.75613 D37 1.50387 -0.00116 0.00000 -0.01275 -0.01239 1.49148 D38 3.01025 0.00014 0.00000 -0.04075 -0.04047 2.96979 D39 -0.47343 -0.00038 0.00000 -0.12433 -0.12353 -0.59697 D40 -1.47601 -0.00091 0.00000 0.02988 0.02981 -1.44620 D41 0.03037 0.00038 0.00000 0.00188 0.00173 0.03210 D42 2.82987 -0.00013 0.00000 -0.08170 -0.08133 2.74854 D43 0.06491 0.00066 0.00000 0.01415 0.01445 0.07936 D44 -0.35585 0.00120 0.00000 0.01834 0.01801 -0.33784 D45 -1.68940 -0.00079 0.00000 -0.07947 -0.07918 -1.76858 D46 -2.11017 -0.00024 0.00000 -0.07527 -0.07562 -2.18579 D47 1.76969 -0.00063 0.00000 0.00097 0.00091 1.77059 D48 1.34892 -0.00008 0.00000 0.00516 0.00446 1.35339 D49 -0.06418 -0.00056 0.00000 -0.01394 -0.01423 -0.07841 D50 1.68926 0.00104 0.00000 0.08281 0.08262 1.77188 D51 -1.77359 0.00079 0.00000 0.00431 0.00454 -1.76905 Item Value Threshold Converged? Maximum Force 0.006216 0.000450 NO RMS Force 0.001448 0.000300 NO Maximum Displacement 0.126919 0.001800 NO RMS Displacement 0.032754 0.001200 NO Predicted change in Energy=-6.098247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.771528 0.479776 -3.393865 2 1 0 1.224555 -0.399358 -2.957834 3 1 0 -0.308164 0.462576 -3.467313 4 6 0 1.461055 1.680990 -3.384022 5 1 0 0.935179 2.625697 -3.429640 6 1 0 2.448094 1.731548 -2.946887 7 6 0 2.242483 -0.373837 -5.489901 8 6 0 2.946384 0.847882 -5.482230 9 1 0 2.802567 -1.307366 -5.478283 10 1 0 4.034733 0.831178 -5.458049 11 6 0 0.874884 -0.377342 -5.266512 12 1 0 0.335971 -1.300881 -5.112071 13 1 0 0.270302 0.450466 -5.620081 14 6 0 2.260472 2.031643 -5.264041 15 1 0 2.784732 2.960937 -5.096118 16 1 0 1.247406 2.138483 -5.637288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080848 0.000000 3 H 1.082324 1.830772 0.000000 4 C 1.385084 2.136683 2.149792 0.000000 5 H 2.152449 3.075272 2.495278 1.082173 0.000000 6 H 2.139532 2.457219 3.078651 1.080689 1.822489 7 C 2.699210 2.729138 3.360990 3.044285 3.866643 8 C 3.037560 3.300436 3.847133 2.702360 3.379157 9 H 3.415231 3.109223 4.105283 3.887912 4.811764 10 H 3.877222 3.957574 4.791623 3.412856 4.116064 11 C 2.062072 2.335112 2.311316 2.850280 3.520793 12 H 2.512505 2.498611 2.495980 3.625399 4.313657 13 H 2.282131 2.953024 2.229165 2.816388 3.157803 14 C 2.850053 3.507346 3.505438 2.072799 2.339729 15 H 3.620333 4.277615 4.296605 2.514290 2.512047 16 H 2.830320 3.690613 3.152341 2.309145 2.282230 6 7 8 9 10 6 H 0.000000 7 C 3.307846 0.000000 8 C 2.730773 1.410012 0.000000 9 H 3.970972 1.088718 2.160045 0.000000 10 H 3.103873 2.159916 1.088745 2.468201 0.000000 11 C 3.507573 1.385728 2.416365 2.150757 3.388488 12 H 4.283072 2.153359 3.401244 2.493643 4.283249 13 H 3.678303 2.141476 2.708940 3.085847 3.787101 14 C 2.344027 2.416128 1.385414 3.389506 2.150990 15 H 2.498783 3.401443 2.154116 4.285415 2.495871 16 H 2.974139 2.706225 2.139210 3.783872 3.083887 11 12 13 14 15 11 C 0.000000 12 H 1.080372 0.000000 13 H 1.084342 1.824720 0.000000 14 C 2.779041 3.851300 2.566644 0.000000 15 H 3.849761 4.915259 3.591567 1.080108 0.000000 16 H 2.570141 3.596636 1.950495 1.084910 1.825559 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 1.426425 -0.704061 -0.260282 2 1 0 1.243215 -1.237196 -1.182471 3 1 0 1.946355 -1.261995 0.507708 4 6 0 1.442909 0.680924 -0.262497 5 1 0 1.990702 1.232827 0.490115 6 1 0 1.267190 1.219906 -1.182557 7 6 0 -1.272730 -0.694876 -0.274672 8 6 0 -1.259195 0.715069 -0.277218 9 1 0 -1.861955 -1.219798 -1.024723 10 1 0 -1.832970 1.248217 -1.033460 11 6 0 -0.361590 -1.386794 0.507195 12 1 0 -0.243178 -2.456554 0.413418 13 1 0 -0.048557 -0.974536 1.460007 14 6 0 -0.343494 1.392185 0.511692 15 1 0 -0.200767 2.458522 0.415832 16 1 0 -0.053992 0.975921 1.470828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4773112 3.9301405 2.5024814 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 144.6970380566 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: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.000429 0.000824 0.012744 Ang= -1.46 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) = 0.112753148790 A.U. after 15 cycles NFock= 14 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 -0.003023292 -0.011164016 -0.011050948 2 1 -0.001260714 -0.001575760 0.003590305 3 1 -0.001161540 0.000188387 0.004079587 4 6 0.008477804 0.008879374 -0.011219925 5 1 -0.000765383 0.000457407 0.002266753 6 1 0.000856723 0.001187897 0.003475127 7 6 0.010413430 0.005871648 0.001261103 8 6 0.000180280 -0.011898613 0.000828923 9 1 0.000101602 0.000354510 -0.001537755 10 1 -0.000250920 -0.000246743 -0.001575607 11 6 -0.003078252 0.003767801 0.009137500 12 1 -0.000509036 -0.000443239 -0.001347758 13 1 -0.003831235 -0.000923873 -0.003905350 14 6 -0.005256582 0.001098670 0.009897418 15 1 0.000147982 0.000680805 -0.001451420 16 1 -0.001040867 0.003765745 -0.002447955 ------------------------------------------------------------------- Cartesian Forces: Max 0.011898613 RMS 0.004938001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011642045 RMS 0.002084394 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04993 0.00561 0.00745 0.00926 0.01260 Eigenvalues --- 0.01304 0.01509 0.01543 0.01765 0.01782 Eigenvalues --- 0.02024 0.02083 0.02411 0.03051 0.03270 Eigenvalues --- 0.03438 0.04223 0.04637 0.04832 0.06020 Eigenvalues --- 0.06292 0.07300 0.07997 0.08343 0.09405 Eigenvalues --- 0.09876 0.10365 0.12830 0.20527 0.21009 Eigenvalues --- 0.23382 0.23489 0.24887 0.25689 0.26622 Eigenvalues --- 0.26958 0.27653 0.28051 0.28471 0.48662 Eigenvalues --- 0.52094 0.66448 Eigenvectors required to have negative eigenvalues: D39 D33 D8 D6 D11 1 0.24708 -0.23885 0.23158 -0.22525 0.22210 D4 A34 A12 A13 A30 1 -0.21586 0.20727 -0.20517 0.20401 -0.20308 RFO step: Lambda0=3.023642359D-03 Lambda=-1.95282674D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03348335 RMS(Int)= 0.00132155 Iteration 2 RMS(Cart)= 0.00114698 RMS(Int)= 0.00061873 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00061873 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04251 0.00197 0.00000 0.00465 0.00469 2.04719 R2 2.04530 0.00126 0.00000 -0.00234 -0.00223 2.04307 R3 2.61743 0.01164 0.00000 -0.00660 -0.00709 2.61034 R4 4.31260 -0.00176 0.00000 0.02237 0.02269 4.33530 R5 4.41272 -0.00222 0.00000 0.01759 0.01744 4.43016 R6 4.21251 0.00050 0.00000 0.07774 0.07741 4.28992 R7 2.04501 0.00068 0.00000 -0.00012 -0.00012 2.04489 R8 2.04221 0.00215 0.00000 0.00604 0.00588 2.04808 R9 4.36365 -0.00227 0.00000 -0.00607 -0.00565 4.35800 R10 4.42957 -0.00279 0.00000 0.01533 0.01503 4.44460 R11 2.66454 -0.00707 0.00000 -0.00371 -0.00323 2.66131 R12 2.05738 -0.00027 0.00000 0.00169 0.00169 2.05907 R13 2.61865 0.00684 0.00000 -0.01435 -0.01410 2.60455 R14 2.05743 -0.00028 0.00000 0.00180 0.00180 2.05923 R15 2.61805 0.00707 0.00000 -0.01422 -0.01397 2.60408 R16 2.04161 0.00044 0.00000 0.00173 0.00173 2.04333 R17 2.04911 0.00184 0.00000 0.00479 0.00448 2.05359 R18 2.04111 0.00043 0.00000 0.00197 0.00197 2.04308 R19 2.05018 0.00185 0.00000 0.00390 0.00369 2.05388 A1 2.01814 -0.00026 0.00000 -0.02110 -0.02066 1.99748 A2 2.08734 -0.00119 0.00000 0.01901 0.01823 2.10556 A3 2.06592 0.00207 0.00000 -0.05591 -0.05584 2.01008 A4 2.10700 0.00045 0.00000 0.00567 0.00596 2.11297 A5 1.69855 -0.00013 0.00000 0.01588 0.01624 1.71480 A6 1.08232 -0.00217 0.00000 0.05043 0.04983 1.13215 A7 2.11165 0.00051 0.00000 0.00303 0.00361 2.11526 A8 2.09224 -0.00137 0.00000 0.01364 0.01313 2.10537 A9 1.68990 0.00018 0.00000 0.02611 0.02658 1.71649 A10 2.00429 -0.00008 0.00000 -0.00773 -0.00810 1.99619 A11 1.30876 0.00010 0.00000 -0.00228 -0.00253 1.30623 A12 2.06002 0.00232 0.00000 -0.04977 -0.04984 2.01019 A13 1.08493 -0.00246 0.00000 0.04775 0.04709 1.13202 A14 2.07839 -0.00096 0.00000 -0.01423 -0.01444 2.06395 A15 2.08748 0.00107 0.00000 0.02456 0.02350 2.11098 A16 2.09882 0.00005 0.00000 -0.00019 -0.00034 2.09848 A17 2.07815 -0.00103 0.00000 -0.01403 -0.01411 2.06404 A18 2.08753 0.00128 0.00000 0.02490 0.02391 2.11144 A19 2.09963 -0.00010 0.00000 -0.00164 -0.00180 2.09783 A20 1.58242 -0.00101 0.00000 -0.03055 -0.02865 1.55377 A21 1.49603 0.00001 0.00000 0.03255 0.03179 1.52782 A22 1.99661 0.00235 0.00000 -0.04945 -0.04923 1.94738 A23 2.11473 0.00025 0.00000 0.00130 0.00160 2.11632 A24 2.08951 0.00038 0.00000 0.04496 0.04325 2.13276 A25 2.00544 -0.00115 0.00000 -0.02749 -0.02741 1.97803 A26 1.12549 -0.00242 0.00000 0.04819 0.04746 1.17296 A27 1.40396 -0.00159 0.00000 0.05519 0.05450 1.45846 A28 1.57746 -0.00126 0.00000 -0.03485 -0.03316 1.54430 A29 1.48831 0.00028 0.00000 0.04877 0.04790 1.53622 A30 2.01246 0.00273 0.00000 -0.06039 -0.05956 1.95290 A31 2.11685 -0.00008 0.00000 -0.00144 -0.00113 2.11572 A32 2.08549 0.00052 0.00000 0.04933 0.04723 2.13273 A33 2.00644 -0.00114 0.00000 -0.02965 -0.02906 1.97738 A34 1.11340 -0.00272 0.00000 0.05676 0.05590 1.16930 D1 1.55406 0.00251 0.00000 0.02130 0.02194 1.57600 D2 -1.97951 -0.00001 0.00000 0.03174 0.03231 -1.94720 D3 0.08423 0.00065 0.00000 0.02030 0.02032 0.10455 D4 -2.70804 0.00242 0.00000 -0.02680 -0.02702 -2.73506 D5 0.00629 -0.00013 0.00000 -0.00440 -0.00459 0.00171 D6 2.23895 0.00221 0.00000 -0.03946 -0.03969 2.19927 D7 0.02132 -0.00041 0.00000 -0.02166 -0.02171 -0.00039 D8 2.73566 -0.00296 0.00000 0.00074 0.00072 2.73638 D9 -1.31487 -0.00062 0.00000 -0.03432 -0.03438 -1.34925 D10 1.33065 0.00055 0.00000 0.02128 0.02135 1.35200 D11 -2.23820 -0.00199 0.00000 0.04368 0.04378 -2.19442 D12 -0.00554 0.00035 0.00000 0.00862 0.00868 0.00314 D13 -0.17822 -0.00114 0.00000 -0.04429 -0.04472 -0.22293 D14 2.08091 -0.00150 0.00000 -0.04112 -0.04229 2.03863 D15 1.98086 -0.00048 0.00000 -0.02453 -0.02410 1.95676 D16 -2.18688 -0.00015 0.00000 -0.02180 -0.02171 -2.20859 D17 -0.17193 -0.00110 0.00000 -0.04359 -0.04418 -0.21610 D18 1.96823 0.00065 0.00000 -0.01320 -0.01364 1.95459 D19 -1.57556 -0.00159 0.00000 0.01002 0.00968 -1.56588 D20 -0.08180 -0.00053 0.00000 -0.01764 -0.01773 -0.09953 D21 -2.08013 0.00112 0.00000 0.02921 0.03059 -2.04954 D22 2.10314 0.00063 0.00000 0.03232 0.03308 2.13622 D23 0.17489 0.00088 0.00000 0.03782 0.03820 0.21309 D24 -1.97976 0.00013 0.00000 0.01840 0.01712 -1.96264 D25 2.18514 0.00011 0.00000 0.01870 0.01804 2.20318 D26 0.17064 0.00088 0.00000 0.03616 0.03648 0.20712 D27 -0.00715 0.00006 0.00000 0.00744 0.00763 0.00048 D28 -2.94735 -0.00073 0.00000 -0.04365 -0.04350 -2.99085 D29 2.92957 0.00094 0.00000 0.06279 0.06309 2.99265 D30 -0.01063 0.00015 0.00000 0.01169 0.01196 0.00133 D31 -1.48130 -0.00104 0.00000 -0.02194 -0.02200 -1.50330 D32 -2.97174 -0.00043 0.00000 -0.04144 -0.04172 -3.01346 D33 0.59277 0.00124 0.00000 -0.08651 -0.08751 0.50527 D34 1.45298 -0.00026 0.00000 0.03245 0.03295 1.48593 D35 -0.03745 0.00035 0.00000 0.01295 0.01323 -0.02422 D36 -2.75613 0.00202 0.00000 -0.03213 -0.03255 -2.78868 D37 1.49148 0.00109 0.00000 0.00327 0.00352 1.49500 D38 2.96979 0.00065 0.00000 0.03922 0.03948 3.00927 D39 -0.59697 -0.00152 0.00000 0.08200 0.08321 -0.51376 D40 -1.44620 0.00040 0.00000 -0.04707 -0.04724 -1.49344 D41 0.03210 -0.00004 0.00000 -0.01111 -0.01128 0.02083 D42 2.74854 -0.00221 0.00000 0.03166 0.03245 2.78099 D43 0.07936 0.00061 0.00000 0.02004 0.02023 0.09960 D44 -0.33784 0.00043 0.00000 0.03962 0.03921 -0.29863 D45 -1.76858 0.00000 0.00000 0.06742 0.06800 -1.70058 D46 -2.18579 -0.00019 0.00000 0.08700 0.08698 -2.09881 D47 1.77059 0.00127 0.00000 0.01967 0.02036 1.79095 D48 1.35339 0.00108 0.00000 0.03926 0.03934 1.39272 D49 -0.07841 -0.00053 0.00000 -0.01662 -0.01678 -0.09519 D50 1.77188 0.00012 0.00000 -0.07414 -0.07519 1.69669 D51 -1.76905 -0.00170 0.00000 -0.02882 -0.02979 -1.79884 Item Value Threshold Converged? Maximum Force 0.011642 0.000450 NO RMS Force 0.002084 0.000300 NO Maximum Displacement 0.136940 0.001800 NO RMS Displacement 0.033354 0.001200 NO Predicted change in Energy= 5.604978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.753381 0.487627 -3.372224 2 1 0 1.203713 -0.414082 -2.975082 3 1 0 -0.327045 0.470064 -3.407484 4 6 0 1.447024 1.682162 -3.366906 5 1 0 0.928590 2.631482 -3.398202 6 1 0 2.452860 1.734827 -2.966732 7 6 0 2.244561 -0.370983 -5.465121 8 6 0 2.945723 0.850364 -5.463499 9 1 0 2.820085 -1.296186 -5.460341 10 1 0 4.034984 0.819959 -5.457992 11 6 0 0.877031 -0.403461 -5.296526 12 1 0 0.348236 -1.339332 -5.179480 13 1 0 0.235770 0.417444 -5.606108 14 6 0 2.284880 2.047338 -5.291797 15 1 0 2.827397 2.974366 -5.168583 16 1 0 1.254990 2.190803 -5.608056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083328 0.000000 3 H 1.081145 1.819865 0.000000 4 C 1.381333 2.146384 2.148989 0.000000 5 H 2.151160 3.087100 2.499687 1.082111 0.000000 6 H 2.146663 2.485609 3.085736 1.083799 1.820318 7 C 2.709436 2.699170 3.399175 3.042035 3.875401 8 C 3.051454 3.290235 3.883664 2.708078 3.392147 9 H 3.437075 3.093102 4.151902 3.890800 4.822525 10 H 3.902536 3.962802 4.832630 3.437088 4.144157 11 C 2.124209 2.344342 2.404439 2.897956 3.580108 12 H 2.601556 2.539153 2.621047 3.690824 4.390573 13 H 2.294140 2.924149 2.270127 2.842652 3.202626 14 C 2.909114 3.548898 3.586166 2.130859 2.401343 15 H 3.703014 4.350790 4.395851 2.611754 2.618642 16 H 2.855059 3.704134 3.210342 2.306154 2.276881 6 7 8 9 10 6 H 0.000000 7 C 3.274107 0.000000 8 C 2.694259 1.408304 0.000000 9 H 3.942078 1.089610 2.150226 0.000000 10 H 3.089737 2.150351 1.089699 2.440093 0.000000 11 C 3.533193 1.378266 2.424757 2.144587 3.390501 12 H 4.333146 2.148334 3.409161 2.488128 4.281614 13 H 3.690161 2.162576 2.748018 3.104264 3.823347 14 C 2.351979 2.424860 1.378021 3.390281 2.144049 15 H 2.554384 3.408664 2.147640 4.280512 2.486663 16 H 2.935881 2.749987 2.162465 3.824975 3.103241 11 12 13 14 15 11 C 0.000000 12 H 1.081286 0.000000 13 H 1.086711 1.811332 0.000000 14 C 2.826389 3.902914 2.637081 0.000000 15 H 3.902564 4.975374 3.666852 1.081151 0.000000 16 H 2.640096 3.669841 2.045389 1.086865 1.810959 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 1.486826 -0.633910 -0.254147 2 1 0 1.296742 -1.199314 -1.158462 3 1 0 2.062772 -1.163548 0.491940 4 6 0 1.426811 0.746102 -0.261018 5 1 0 1.953609 1.333723 0.479352 6 1 0 1.187088 1.283843 -1.170956 7 6 0 -1.219730 -0.753549 -0.290028 8 6 0 -1.279536 0.653485 -0.289225 9 1 0 -1.792762 -1.293774 -1.043050 10 1 0 -1.896767 1.144100 -1.041399 11 6 0 -0.327218 -1.425548 0.517100 12 1 0 -0.193896 -2.495577 0.436842 13 1 0 0.016577 -1.018820 1.464369 14 6 0 -0.446566 1.398321 0.517201 15 1 0 -0.402621 2.475416 0.434615 16 1 0 -0.074265 1.024548 1.467444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3877263 3.8713876 2.4581464 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 144.0954051201 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: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999693 0.000727 0.003414 -0.024524 Ang= 2.84 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) = 0.113213399022 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 0.003395533 0.005558711 0.005428903 2 1 -0.000481065 0.000101704 0.001176171 3 1 -0.000263880 -0.000329088 -0.001120612 4 6 -0.003027347 -0.004661947 0.005609610 5 1 0.000259002 -0.000187012 -0.001014952 6 1 -0.000548621 0.000328876 0.000885836 7 6 -0.006538554 -0.006194380 -0.001972818 8 6 0.002073039 0.008645409 -0.001665461 9 1 -0.000144611 -0.000359732 0.000428026 10 1 0.000250653 0.000243237 0.000526638 11 6 0.002365508 -0.000235508 -0.003666613 12 1 0.000149380 0.000112941 0.000911037 13 1 0.000335506 -0.000874183 -0.001632688 14 6 0.001312331 -0.002031242 -0.003983714 15 1 -0.000081881 -0.000142514 0.001080619 16 1 0.000945006 0.000024728 -0.000989981 ------------------------------------------------------------------- Cartesian Forces: Max 0.008645409 RMS 0.002721460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007104040 RMS 0.001194140 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06476 0.00562 0.00744 0.00905 0.01168 Eigenvalues --- 0.01273 0.01516 0.01526 0.01770 0.01822 Eigenvalues --- 0.01996 0.02139 0.02470 0.03134 0.03212 Eigenvalues --- 0.03472 0.04315 0.04678 0.04901 0.06128 Eigenvalues --- 0.06426 0.07309 0.08234 0.08459 0.09458 Eigenvalues --- 0.10028 0.10584 0.12932 0.20743 0.21248 Eigenvalues --- 0.23460 0.23827 0.24909 0.25662 0.26679 Eigenvalues --- 0.27136 0.27666 0.28104 0.28710 0.48823 Eigenvalues --- 0.52188 0.66582 Eigenvectors required to have negative eigenvalues: D39 D33 A30 A34 A3 1 0.23309 -0.22454 -0.20564 0.20376 -0.19388 A12 D11 D6 D4 A13 1 -0.19231 0.18938 -0.18903 -0.18734 0.18683 RFO step: Lambda0=5.099632503D-04 Lambda=-1.10637596D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01614277 RMS(Int)= 0.00030562 Iteration 2 RMS(Cart)= 0.00027317 RMS(Int)= 0.00015677 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04719 -0.00033 0.00000 -0.00070 -0.00070 2.04649 R2 2.04307 -0.00007 0.00000 0.00286 0.00277 2.04583 R3 2.61034 -0.00459 0.00000 0.00186 0.00188 2.61222 R4 4.33530 0.00243 0.00000 0.06834 0.06825 4.40355 R5 4.43016 0.00290 0.00000 0.05265 0.05265 4.48281 R6 4.28992 0.00056 0.00000 0.03205 0.03217 4.32209 R7 2.04489 -0.00026 0.00000 0.00149 0.00149 2.04638 R8 2.04808 -0.00067 0.00000 -0.00090 -0.00087 2.04721 R9 4.35800 0.00223 0.00000 0.03518 0.03524 4.39324 R10 4.44460 0.00289 0.00000 0.04376 0.04368 4.48828 R11 2.66131 0.00710 0.00000 0.01991 0.01989 2.68120 R12 2.05907 0.00023 0.00000 -0.00044 -0.00044 2.05863 R13 2.60455 -0.00292 0.00000 0.00136 0.00138 2.60592 R14 2.05923 0.00025 0.00000 -0.00058 -0.00058 2.05866 R15 2.60408 -0.00283 0.00000 0.00157 0.00154 2.60562 R16 2.04333 -0.00007 0.00000 0.00165 0.00165 2.04498 R17 2.05359 -0.00074 0.00000 -0.00422 -0.00414 2.04945 R18 2.04308 -0.00004 0.00000 0.00193 0.00193 2.04501 R19 2.05388 -0.00098 0.00000 -0.00349 -0.00350 2.05038 A1 1.99748 -0.00020 0.00000 -0.00663 -0.00642 1.99106 A2 2.10556 0.00061 0.00000 0.00298 0.00252 2.10808 A3 2.01008 -0.00098 0.00000 0.02435 0.02413 2.03421 A4 2.11297 -0.00008 0.00000 -0.00516 -0.00524 2.10773 A5 1.71480 0.00062 0.00000 0.00736 0.00731 1.72211 A6 1.13215 0.00088 0.00000 -0.02842 -0.02839 1.10376 A7 2.11526 -0.00024 0.00000 -0.00632 -0.00626 2.10900 A8 2.10537 0.00068 0.00000 0.00040 -0.00006 2.10531 A9 1.71649 0.00020 0.00000 0.00563 0.00556 1.72204 A10 1.99619 -0.00014 0.00000 -0.00022 -0.00002 1.99617 A11 1.30623 -0.00026 0.00000 -0.02477 -0.02472 1.28151 A12 2.01019 -0.00093 0.00000 0.02953 0.02941 2.03959 A13 1.13202 0.00089 0.00000 -0.03090 -0.03087 1.10114 A14 2.06395 0.00057 0.00000 0.00008 0.00015 2.06410 A15 2.11098 -0.00063 0.00000 -0.00363 -0.00382 2.10716 A16 2.09848 -0.00006 0.00000 0.00167 0.00172 2.10020 A17 2.06404 0.00057 0.00000 0.00043 0.00052 2.06456 A18 2.11144 -0.00072 0.00000 -0.00451 -0.00475 2.10669 A19 2.09783 0.00004 0.00000 0.00221 0.00228 2.10012 A20 1.55377 0.00103 0.00000 0.01275 0.01251 1.56627 A21 1.52782 -0.00010 0.00000 -0.02120 -0.02105 1.50677 A22 1.94738 -0.00104 0.00000 0.03442 0.03435 1.98174 A23 2.11632 -0.00006 0.00000 -0.00530 -0.00534 2.11098 A24 2.13276 -0.00011 0.00000 0.00001 -0.00050 2.13226 A25 1.97803 0.00018 0.00000 -0.00481 -0.00475 1.97328 A26 1.17296 0.00112 0.00000 -0.03488 -0.03487 1.13809 A27 1.45846 0.00080 0.00000 -0.03139 -0.03146 1.42701 A28 1.54430 0.00131 0.00000 0.01806 0.01791 1.56221 A29 1.53622 -0.00038 0.00000 -0.02244 -0.02235 1.51387 A30 1.95290 -0.00117 0.00000 0.02407 0.02396 1.97686 A31 2.11572 0.00009 0.00000 -0.00434 -0.00427 2.11145 A32 2.13273 -0.00027 0.00000 0.00127 0.00076 2.13349 A33 1.97738 0.00024 0.00000 -0.00498 -0.00484 1.97254 A34 1.16930 0.00121 0.00000 -0.02698 -0.02701 1.14228 D1 1.57600 -0.00146 0.00000 0.00087 0.00061 1.57661 D2 -1.94720 -0.00056 0.00000 -0.02431 -0.02465 -1.97184 D3 0.10455 -0.00004 0.00000 0.01099 0.01090 0.11546 D4 -2.73506 -0.00076 0.00000 0.01712 0.01715 -2.71791 D5 0.00171 0.00008 0.00000 -0.00085 -0.00087 0.00084 D6 2.19927 -0.00057 0.00000 0.04286 0.04282 2.24209 D7 -0.00039 0.00019 0.00000 -0.00989 -0.00988 -0.01027 D8 2.73638 0.00103 0.00000 -0.02786 -0.02790 2.70848 D9 -1.34925 0.00038 0.00000 0.01585 0.01579 -1.33346 D10 1.35200 -0.00037 0.00000 -0.02277 -0.02266 1.32934 D11 -2.19442 0.00047 0.00000 -0.04074 -0.04068 -2.23509 D12 0.00314 -0.00018 0.00000 0.00297 0.00301 0.00615 D13 -0.22293 -0.00013 0.00000 -0.02721 -0.02751 -0.25045 D14 2.03863 0.00053 0.00000 -0.00408 -0.00416 2.03447 D15 1.95676 -0.00003 0.00000 -0.01276 -0.01263 1.94413 D16 -2.20859 -0.00014 0.00000 -0.01787 -0.01790 -2.22649 D17 -0.21610 -0.00012 0.00000 -0.02738 -0.02783 -0.24394 D18 1.95459 0.00005 0.00000 0.02382 0.02409 1.97867 D19 -1.56588 0.00079 0.00000 0.00564 0.00579 -1.56009 D20 -0.09953 0.00004 0.00000 -0.01162 -0.01168 -0.11121 D21 -2.04954 -0.00033 0.00000 0.00528 0.00528 -2.04425 D22 2.13622 -0.00002 0.00000 0.01341 0.01335 2.14957 D23 0.21309 0.00013 0.00000 0.02701 0.02739 0.24048 D24 -1.96264 0.00008 0.00000 0.00993 0.00979 -1.95285 D25 2.20318 0.00004 0.00000 0.01413 0.01414 2.21732 D26 0.20712 0.00011 0.00000 0.02562 0.02590 0.23302 D27 0.00048 0.00001 0.00000 0.00807 0.00806 0.00854 D28 -2.99085 0.00084 0.00000 0.02194 0.02184 -2.96900 D29 2.99265 -0.00086 0.00000 -0.00601 -0.00593 2.98673 D30 0.00133 -0.00003 0.00000 0.00786 0.00785 0.00918 D31 -1.50330 0.00123 0.00000 0.00515 0.00506 -1.49824 D32 -3.01346 0.00072 0.00000 0.02192 0.02181 -2.99164 D33 0.50527 0.00064 0.00000 0.05568 0.05554 0.56080 D34 1.48593 0.00039 0.00000 -0.00935 -0.00937 1.47656 D35 -0.02422 -0.00012 0.00000 0.00742 0.00739 -0.01684 D36 -2.78868 -0.00019 0.00000 0.04118 0.04111 -2.74757 D37 1.49500 -0.00107 0.00000 -0.01035 -0.01024 1.48477 D38 3.00927 -0.00073 0.00000 -0.02537 -0.02528 2.98398 D39 -0.51376 -0.00048 0.00000 -0.05218 -0.05207 -0.56583 D40 -1.49344 -0.00027 0.00000 0.00395 0.00399 -1.48944 D41 0.02083 0.00006 0.00000 -0.01107 -0.01106 0.00977 D42 2.78099 0.00032 0.00000 -0.03787 -0.03784 2.74315 D43 0.09960 -0.00002 0.00000 0.01099 0.01103 0.11063 D44 -0.29863 0.00009 0.00000 0.01679 0.01672 -0.28191 D45 -1.70058 -0.00053 0.00000 -0.03109 -0.03117 -1.73175 D46 -2.09881 -0.00042 0.00000 -0.02528 -0.02548 -2.12428 D47 1.79095 -0.00056 0.00000 0.00044 0.00035 1.79130 D48 1.39272 -0.00045 0.00000 0.00624 0.00604 1.39877 D49 -0.09519 0.00004 0.00000 -0.01054 -0.01050 -0.10569 D50 1.69669 0.00074 0.00000 0.03144 0.03158 1.72827 D51 -1.79884 0.00096 0.00000 0.00657 0.00672 -1.79212 Item Value Threshold Converged? Maximum Force 0.007104 0.000450 NO RMS Force 0.001194 0.000300 NO Maximum Displacement 0.062139 0.001800 NO RMS Displacement 0.016138 0.001200 NO Predicted change in Energy=-3.186725D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762945 0.483542 -3.372744 2 1 0 1.196655 -0.411250 -2.943751 3 1 0 -0.318602 0.471644 -3.419162 4 6 0 1.457338 1.678793 -3.367693 5 1 0 0.933652 2.625224 -3.419571 6 1 0 2.448437 1.739428 -2.934491 7 6 0 2.239096 -0.374191 -5.475811 8 6 0 2.945305 0.856395 -5.476029 9 1 0 2.814489 -1.299171 -5.466868 10 1 0 4.034294 0.826735 -5.475442 11 6 0 0.872470 -0.402361 -5.293681 12 1 0 0.348663 -1.339100 -5.155066 13 1 0 0.227298 0.398075 -5.638990 14 6 0 2.281194 2.049296 -5.283339 15 1 0 2.826030 2.972948 -5.138019 16 1 0 1.262918 2.206382 -5.623477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082955 0.000000 3 H 1.082608 1.817009 0.000000 4 C 1.382329 2.148479 2.147981 0.000000 5 H 2.148984 3.084761 2.491194 1.082899 0.000000 6 H 2.147138 2.488466 3.081995 1.083337 1.820580 7 C 2.708803 2.738501 3.389257 3.044676 3.863780 8 C 3.053771 3.328233 3.877090 2.708406 3.377058 9 H 3.431071 3.126006 4.140670 3.888015 4.809350 10 H 3.903953 3.999284 4.827224 3.436468 4.132209 11 C 2.118211 2.372203 2.386706 2.895290 3.561222 12 H 2.582697 2.543602 2.595651 3.678524 4.366923 13 H 2.330256 2.976403 2.287151 2.883059 3.222568 14 C 2.899490 3.564293 3.566944 2.117950 2.370906 15 H 3.683702 4.349997 4.370321 2.584997 2.579743 16 H 2.878185 3.746641 3.220175 2.324803 2.267387 6 7 8 9 10 6 H 0.000000 7 C 3.312026 0.000000 8 C 2.736063 1.418828 0.000000 9 H 3.972406 1.089378 2.159551 0.000000 10 H 3.131196 2.159853 1.089394 2.451015 0.000000 11 C 3.554815 1.378996 2.431946 2.146089 3.397182 12 H 4.337896 2.146546 3.415517 2.485781 4.286882 13 H 3.747933 2.161100 2.761191 3.099005 3.834543 14 C 2.375095 2.431483 1.378835 3.395632 2.145907 15 H 2.553367 3.414958 2.146689 4.284773 2.485958 16 H 2.975592 2.762985 2.162089 3.836770 3.099333 11 12 13 14 15 11 C 0.000000 12 H 1.082158 0.000000 13 H 1.084521 1.807399 0.000000 14 C 2.827585 3.902865 2.659231 0.000000 15 H 3.902991 4.973067 3.692472 1.082173 0.000000 16 H 2.658338 3.691303 2.083921 1.085014 1.807377 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 1.473672 -0.654744 -0.252679 2 1 0 1.317705 -1.217412 -1.164748 3 1 0 2.029863 -1.189636 0.506652 4 6 0 1.433824 0.726999 -0.258247 5 1 0 1.949988 1.300272 0.501754 6 1 0 1.244856 1.269959 -1.176454 7 6 0 -1.233494 -0.740788 -0.290907 8 6 0 -1.273973 0.677458 -0.287362 9 1 0 -1.805768 -1.271296 -1.051044 10 1 0 -1.882015 1.178507 -1.039701 11 6 0 -0.345450 -1.422430 0.514308 12 1 0 -0.213565 -2.492061 0.416516 13 1 0 -0.034024 -1.042642 1.481241 14 6 0 -0.418610 1.404208 0.513497 15 1 0 -0.342950 2.479323 0.416028 16 1 0 -0.079904 1.040771 1.478095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3748191 3.8750473 2.4559943 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 143.9964450423 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: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.000455 0.001570 0.007411 Ang= -0.87 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) = 0.112957769317 A.U. after 14 cycles NFock= 13 Conv=0.98D-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 0.000769299 0.002679275 0.002248829 2 1 0.000182305 -0.000012921 0.000056429 3 1 0.000053365 -0.000283864 -0.000955663 4 6 -0.001803983 -0.001890663 0.002137517 5 1 0.000227182 -0.000067518 -0.000052231 6 1 -0.000079014 0.000140970 -0.000105589 7 6 0.001043138 0.004573080 -0.001290031 8 6 -0.003390580 -0.003356663 -0.000890428 9 1 -0.000068720 0.000307101 0.000334091 10 1 -0.000292672 -0.000128190 0.000560626 11 6 0.001788659 -0.000792111 -0.001111496 12 1 0.000143012 0.000077385 0.000599920 13 1 0.000146848 0.000534717 -0.000178550 14 6 0.001342317 -0.001101491 -0.001527604 15 1 0.000066162 -0.000200565 0.000498535 16 1 -0.000127318 -0.000478541 -0.000324356 ------------------------------------------------------------------- Cartesian Forces: Max 0.004573080 RMS 0.001330598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005342863 RMS 0.000707198 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06541 0.00556 0.00640 0.00753 0.01023 Eigenvalues --- 0.01277 0.01514 0.01515 0.01755 0.01797 Eigenvalues --- 0.02029 0.02164 0.02456 0.03125 0.03231 Eigenvalues --- 0.03455 0.04360 0.04646 0.04848 0.06089 Eigenvalues --- 0.06354 0.07240 0.08161 0.08377 0.09515 Eigenvalues --- 0.09993 0.10507 0.12864 0.20553 0.21096 Eigenvalues --- 0.23423 0.23924 0.24878 0.25627 0.26636 Eigenvalues --- 0.27181 0.27656 0.28096 0.28797 0.48737 Eigenvalues --- 0.52180 0.66689 Eigenvectors required to have negative eigenvalues: D39 D33 A30 A34 A3 1 0.22361 -0.21412 -0.20442 0.20076 -0.19119 R4 R10 A12 D4 R5 1 0.19032 0.18955 -0.18795 -0.18429 0.18237 RFO step: Lambda0=1.512465597D-05 Lambda=-3.63232019D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01121589 RMS(Int)= 0.00012296 Iteration 2 RMS(Cart)= 0.00014455 RMS(Int)= 0.00006264 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04649 -0.00011 0.00000 0.00088 0.00090 2.04739 R2 2.04583 -0.00018 0.00000 0.00227 0.00228 2.04812 R3 2.61222 -0.00282 0.00000 -0.00229 -0.00223 2.60999 R4 4.40355 0.00058 0.00000 0.05035 0.05034 4.45388 R5 4.48281 0.00087 0.00000 0.03287 0.03286 4.51567 R6 4.32209 -0.00002 0.00000 0.01024 0.01026 4.33235 R7 2.04638 -0.00017 0.00000 0.00108 0.00108 2.04746 R8 2.04721 -0.00040 0.00000 -0.00003 0.00002 2.04723 R9 4.39324 0.00074 0.00000 0.02752 0.02753 4.42077 R10 4.48828 0.00095 0.00000 0.02919 0.02918 4.51746 R11 2.68120 -0.00534 0.00000 -0.03574 -0.03580 2.64539 R12 2.05863 -0.00029 0.00000 0.00207 0.00207 2.06069 R13 2.60592 -0.00151 0.00000 0.00004 -0.00001 2.60592 R14 2.05866 -0.00029 0.00000 0.00199 0.00199 2.06065 R15 2.60562 -0.00146 0.00000 0.00090 0.00089 2.60651 R16 2.04498 -0.00006 0.00000 0.00043 0.00043 2.04541 R17 2.04945 0.00026 0.00000 0.00057 0.00058 2.05003 R18 2.04501 -0.00007 0.00000 0.00063 0.00063 2.04564 R19 2.05038 0.00000 0.00000 -0.00009 -0.00007 2.05031 A1 1.99106 0.00006 0.00000 -0.00812 -0.00808 1.98298 A2 2.10808 -0.00006 0.00000 0.00975 0.00970 2.11778 A3 2.03421 -0.00009 0.00000 0.00420 0.00407 2.03828 A4 2.10773 0.00027 0.00000 -0.00036 -0.00038 2.10735 A5 1.72211 -0.00020 0.00000 0.00467 0.00459 1.72670 A6 1.10376 0.00021 0.00000 -0.00830 -0.00830 1.09546 A7 2.10900 0.00022 0.00000 -0.00313 -0.00315 2.10585 A8 2.10531 0.00011 0.00000 0.01120 0.01119 2.11650 A9 1.72204 -0.00048 0.00000 0.00269 0.00260 1.72464 A10 1.99617 -0.00013 0.00000 -0.00825 -0.00823 1.98794 A11 1.28151 0.00022 0.00000 -0.01479 -0.01473 1.26678 A12 2.03959 -0.00014 0.00000 0.00621 0.00604 2.04563 A13 1.10114 0.00025 0.00000 -0.00915 -0.00920 1.09194 A14 2.06410 -0.00027 0.00000 0.00160 0.00161 2.06571 A15 2.10716 0.00038 0.00000 0.00483 0.00472 2.11188 A16 2.10020 -0.00015 0.00000 -0.00854 -0.00853 2.09167 A17 2.06456 -0.00026 0.00000 0.00141 0.00141 2.06597 A18 2.10669 0.00033 0.00000 0.00554 0.00547 2.11216 A19 2.10012 -0.00010 0.00000 -0.00857 -0.00855 2.09156 A20 1.56627 0.00069 0.00000 0.01101 0.01092 1.57719 A21 1.50677 -0.00028 0.00000 -0.02420 -0.02414 1.48263 A22 1.98174 -0.00044 0.00000 0.01528 0.01523 1.99696 A23 2.11098 0.00003 0.00000 -0.00302 -0.00300 2.10799 A24 2.13226 -0.00038 0.00000 -0.00211 -0.00218 2.13008 A25 1.97328 0.00036 0.00000 0.00338 0.00342 1.97671 A26 1.13809 0.00033 0.00000 -0.01580 -0.01581 1.12228 A27 1.42701 0.00022 0.00000 -0.01430 -0.01438 1.41262 A28 1.56221 0.00081 0.00000 0.01705 0.01698 1.57919 A29 1.51387 -0.00042 0.00000 -0.02552 -0.02543 1.48844 A30 1.97686 -0.00045 0.00000 0.00494 0.00480 1.98166 A31 2.11145 0.00009 0.00000 -0.00385 -0.00381 2.10764 A32 2.13349 -0.00048 0.00000 0.00087 0.00083 2.13432 A33 1.97254 0.00041 0.00000 0.00307 0.00307 1.97561 A34 1.14228 0.00035 0.00000 -0.00835 -0.00841 1.13387 D1 1.57661 -0.00035 0.00000 -0.01306 -0.01315 1.56346 D2 -1.97184 0.00040 0.00000 -0.01021 -0.01037 -1.98222 D3 0.11546 -0.00004 0.00000 0.00967 0.00954 0.12500 D4 -2.71791 -0.00051 0.00000 0.00019 0.00024 -2.71767 D5 0.00084 0.00004 0.00000 -0.00223 -0.00223 -0.00139 D6 2.24209 -0.00049 0.00000 0.01588 0.01589 2.25798 D7 -0.01027 0.00023 0.00000 0.00167 0.00168 -0.00859 D8 2.70848 0.00079 0.00000 -0.00075 -0.00079 2.70769 D9 -1.33346 0.00025 0.00000 0.01736 0.01733 -1.31613 D10 1.32934 -0.00017 0.00000 -0.01597 -0.01595 1.31340 D11 -2.23509 0.00038 0.00000 -0.01840 -0.01841 -2.25351 D12 0.00615 -0.00015 0.00000 -0.00029 -0.00029 0.00586 D13 -0.25045 0.00008 0.00000 -0.02393 -0.02396 -0.27441 D14 2.03447 -0.00022 0.00000 -0.00502 -0.00505 2.02942 D15 1.94413 -0.00009 0.00000 -0.01656 -0.01647 1.92766 D16 -2.22649 -0.00010 0.00000 -0.01938 -0.01937 -2.24586 D17 -0.24394 0.00011 0.00000 -0.02466 -0.02484 -0.26877 D18 1.97867 -0.00072 0.00000 0.00545 0.00565 1.98432 D19 -1.56009 -0.00012 0.00000 0.00398 0.00411 -1.55598 D20 -0.11121 0.00003 0.00000 -0.01490 -0.01479 -0.12600 D21 -2.04425 0.00031 0.00000 0.01352 0.01354 -2.03072 D22 2.14957 -0.00005 0.00000 0.01755 0.01757 2.16714 D23 0.24048 -0.00002 0.00000 0.03412 0.03419 0.27466 D24 -1.95285 0.00020 0.00000 0.02162 0.02151 -1.93134 D25 2.21732 0.00015 0.00000 0.02556 0.02564 2.24296 D26 0.23302 -0.00005 0.00000 0.03292 0.03297 0.26598 D27 0.00854 -0.00005 0.00000 0.00305 0.00305 0.01159 D28 -2.96900 0.00017 0.00000 0.01501 0.01505 -2.95396 D29 2.98673 -0.00032 0.00000 -0.01231 -0.01238 2.97435 D30 0.00918 -0.00011 0.00000 -0.00035 -0.00038 0.00880 D31 -1.49824 0.00022 0.00000 0.00388 0.00390 -1.49434 D32 -2.99164 0.00014 0.00000 0.02534 0.02534 -2.96630 D33 0.56080 0.00005 0.00000 0.02973 0.02970 0.59050 D34 1.47656 -0.00007 0.00000 -0.01082 -0.01079 1.46578 D35 -0.01684 -0.00015 0.00000 0.01064 0.01065 -0.00618 D36 -2.74757 -0.00025 0.00000 0.01503 0.01501 -2.73256 D37 1.48477 -0.00007 0.00000 0.00015 0.00012 1.48489 D38 2.98398 -0.00008 0.00000 -0.01917 -0.01916 2.96482 D39 -0.56583 0.00007 0.00000 -0.01821 -0.01820 -0.58403 D40 -1.48944 0.00017 0.00000 0.01139 0.01133 -1.47811 D41 0.00977 0.00016 0.00000 -0.00793 -0.00794 0.00183 D42 2.74315 0.00030 0.00000 -0.00698 -0.00699 2.73616 D43 0.11063 -0.00008 0.00000 0.01013 0.01012 0.12074 D44 -0.28191 -0.00003 0.00000 0.01371 0.01371 -0.26819 D45 -1.73175 -0.00041 0.00000 -0.01510 -0.01511 -1.74686 D46 -2.12428 -0.00037 0.00000 -0.01152 -0.01151 -2.13579 D47 1.79130 -0.00045 0.00000 -0.00975 -0.00977 1.78153 D48 1.39877 -0.00040 0.00000 -0.00617 -0.00618 1.39259 D49 -0.10569 0.00007 0.00000 -0.01396 -0.01384 -0.11952 D50 1.72827 0.00050 0.00000 0.01309 0.01318 1.74144 D51 -1.79212 0.00059 0.00000 0.01253 0.01263 -1.77949 Item Value Threshold Converged? Maximum Force 0.005343 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.034759 0.001800 NO RMS Displacement 0.011208 0.001200 NO Predicted change in Energy=-1.780127D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.768995 0.483189 -3.366989 2 1 0 1.190252 -0.413422 -2.928291 3 1 0 -0.312936 0.469031 -3.429304 4 6 0 1.460243 1.678895 -3.361064 5 1 0 0.932121 2.622658 -3.426653 6 1 0 2.444904 1.756935 -2.916097 7 6 0 2.238529 -0.364657 -5.488107 8 6 0 2.935859 0.849179 -5.486596 9 1 0 2.812515 -1.291729 -5.473736 10 1 0 4.025921 0.820536 -5.482231 11 6 0 0.873331 -0.399742 -5.296734 12 1 0 0.360343 -1.339425 -5.137365 13 1 0 0.221114 0.388553 -5.657363 14 6 0 2.279970 2.045428 -5.283423 15 1 0 2.835011 2.960447 -5.120662 16 1 0 1.266008 2.216514 -5.629520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083433 0.000000 3 H 1.083817 1.813646 0.000000 4 C 1.381148 2.153597 2.147695 0.000000 5 H 2.146508 3.087520 2.487626 1.083468 0.000000 6 H 2.152766 2.506940 3.086707 1.083348 1.816220 7 C 2.716158 2.766572 3.382851 3.050597 3.857505 8 C 3.053191 3.344582 3.864147 2.717306 3.376915 9 H 3.429969 3.143636 4.128973 3.888011 4.800922 10 H 3.898156 4.010771 4.812873 3.437853 4.128516 11 C 2.124704 2.389591 2.376824 2.900347 3.554653 12 H 2.573548 2.535003 2.577070 3.670869 4.353339 13 H 2.356892 3.005033 2.292582 2.910912 3.236174 14 C 2.897646 3.574923 3.556114 2.121735 2.365901 15 H 3.671593 4.346805 4.356308 2.574597 2.569973 16 H 2.893178 3.770801 3.222998 2.339370 2.264742 6 7 8 9 10 6 H 0.000000 7 C 3.340505 0.000000 8 C 2.769931 1.399882 0.000000 9 H 3.996374 1.090472 2.144497 0.000000 10 H 3.156184 2.144642 1.090447 2.435999 0.000000 11 C 3.576105 1.378992 2.418651 2.141823 3.385603 12 H 4.343601 2.144941 3.397827 2.475594 4.268586 13 H 3.785795 2.160078 2.758837 3.093934 3.833255 14 C 2.390536 2.419116 1.379304 3.384736 2.142015 15 H 2.541797 3.398106 2.145118 4.266869 2.475524 16 H 2.993939 2.761926 2.162969 3.837150 3.096380 11 12 13 14 15 11 C 0.000000 12 H 1.082386 0.000000 13 H 1.084827 1.809887 0.000000 14 C 2.820934 3.894038 2.669074 0.000000 15 H 3.894876 4.961165 3.706096 1.082507 0.000000 16 H 2.666409 3.702316 2.105712 1.084976 1.809459 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 1.459845 -0.690774 -0.251285 2 1 0 1.309555 -1.255921 -1.163341 3 1 0 1.982831 -1.243269 0.520657 4 6 0 1.459355 0.690372 -0.253681 5 1 0 1.975600 1.244347 0.521242 6 1 0 1.309831 1.251013 -1.168540 7 6 0 -1.256018 -0.699429 -0.290376 8 6 0 -1.257728 0.700448 -0.287041 9 1 0 -1.832085 -1.216229 -1.058616 10 1 0 -1.843817 1.219709 -1.045950 11 6 0 -0.388080 -1.410549 0.511254 12 1 0 -0.274264 -2.480293 0.391866 13 1 0 -0.085961 -1.054264 1.490353 14 6 0 -0.384442 1.410382 0.510359 15 1 0 -0.273731 2.480872 0.393674 16 1 0 -0.065550 1.051337 1.483276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994234 3.8587650 2.4554599 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 144.0217176184 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: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.000428 0.002209 0.013196 Ang= -1.53 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) = 0.113047719137 A.U. after 14 cycles NFock= 13 Conv=0.71D-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 -0.000783217 0.000554608 0.000412848 2 1 0.000844479 0.000638940 -0.000557651 3 1 0.000358257 0.000083987 -0.000545783 4 6 -0.001044155 -0.000074663 0.000285089 5 1 0.000046929 -0.000044660 0.000156698 6 1 -0.000112339 -0.000833083 -0.000645002 7 6 -0.004630240 -0.009236575 -0.000418020 8 6 0.005522818 0.008994618 -0.000496408 9 1 0.000069465 -0.000409354 0.000016674 10 1 0.000375317 0.000168563 0.000245896 11 6 -0.001130955 -0.001197923 0.000363320 12 1 -0.000141173 0.000143229 -0.000033268 13 1 0.000256379 0.000489971 0.000884886 14 6 0.000494671 0.001330729 0.000347790 15 1 -0.000141093 -0.000019872 -0.000096622 16 1 0.000014855 -0.000588513 0.000079553 ------------------------------------------------------------------- Cartesian Forces: Max 0.009236575 RMS 0.002192615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010550518 RMS 0.001100392 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06929 -0.00540 0.00585 0.00763 0.01002 Eigenvalues --- 0.01275 0.01510 0.01519 0.01747 0.01794 Eigenvalues --- 0.02028 0.02162 0.02451 0.03112 0.03207 Eigenvalues --- 0.03445 0.04410 0.04630 0.04847 0.06081 Eigenvalues --- 0.06339 0.07212 0.08110 0.08344 0.09712 Eigenvalues --- 0.09962 0.10463 0.12830 0.20485 0.21067 Eigenvalues --- 0.23388 0.24519 0.25012 0.25678 0.26613 Eigenvalues --- 0.27481 0.27660 0.28147 0.31013 0.48695 Eigenvalues --- 0.52363 0.66744 Eigenvectors required to have negative eigenvalues: R4 R5 R10 A30 R11 1 -0.26974 -0.23207 -0.22962 0.19520 -0.19201 D39 A34 R6 R9 A3 1 -0.18573 -0.18428 -0.18141 -0.18036 0.18012 RFO step: Lambda0=6.087194120D-05 Lambda=-5.41325927D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.688 Iteration 1 RMS(Cart)= 0.04362556 RMS(Int)= 0.00189142 Iteration 2 RMS(Cart)= 0.00178700 RMS(Int)= 0.00090558 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00090557 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04739 0.00015 0.00000 -0.00057 -0.00084 2.04655 R2 2.04812 -0.00028 0.00000 -0.00002 -0.00042 2.04769 R3 2.60999 -0.00024 0.00000 -0.00002 0.00010 2.61009 R4 4.45388 -0.00008 0.00000 0.14487 0.14429 4.59817 R5 4.51567 -0.00021 0.00000 0.09110 0.09154 4.60722 R6 4.33235 -0.00049 0.00000 0.04108 0.04155 4.37390 R7 2.04746 -0.00007 0.00000 0.00358 0.00358 2.05104 R8 2.04723 0.00016 0.00000 -0.00006 0.00025 2.04749 R9 4.42077 0.00014 0.00000 0.04536 0.04540 4.46617 R10 4.51746 -0.00017 0.00000 0.05295 0.05241 4.56987 R11 2.64539 0.01055 0.00000 0.07228 0.07215 2.71755 R12 2.06069 0.00038 0.00000 -0.00114 -0.00114 2.05956 R13 2.60592 0.00075 0.00000 0.00557 0.00540 2.61132 R14 2.06065 0.00037 0.00000 -0.00115 -0.00115 2.05949 R15 2.60651 0.00031 0.00000 0.00305 0.00308 2.60959 R16 2.04541 -0.00006 0.00000 0.00419 0.00419 2.04960 R17 2.05003 0.00035 0.00000 0.00249 0.00295 2.05298 R18 2.04564 -0.00010 0.00000 0.00483 0.00483 2.05047 R19 2.05031 0.00023 0.00000 0.00117 0.00163 2.05194 A1 1.98298 0.00013 0.00000 -0.01137 -0.00990 1.97308 A2 2.11778 -0.00002 0.00000 0.00529 0.00283 2.12061 A3 2.03828 -0.00043 0.00000 0.04642 0.04514 2.08342 A4 2.10735 -0.00018 0.00000 -0.01124 -0.01145 2.09589 A5 1.72670 0.00064 0.00000 0.02307 0.02290 1.74960 A6 1.09546 0.00050 0.00000 -0.05777 -0.05773 1.03774 A7 2.10585 -0.00022 0.00000 -0.01590 -0.01533 2.09052 A8 2.11650 0.00001 0.00000 0.00456 0.00234 2.11884 A9 1.72464 0.00079 0.00000 0.05141 0.05084 1.77548 A10 1.98794 0.00011 0.00000 -0.00749 -0.00727 1.98067 A11 1.26678 -0.00002 0.00000 -0.05675 -0.05554 1.21124 A12 2.04563 -0.00066 0.00000 0.02969 0.02746 2.07309 A13 1.09194 0.00066 0.00000 -0.04157 -0.04230 1.04965 A14 2.06571 0.00049 0.00000 -0.01041 -0.01025 2.05546 A15 2.11188 -0.00078 0.00000 0.00046 -0.00045 2.11143 A16 2.09167 0.00021 0.00000 0.00328 0.00331 2.09499 A17 2.06597 0.00052 0.00000 -0.01015 -0.01004 2.05593 A18 2.11216 -0.00080 0.00000 0.00132 0.00069 2.11285 A19 2.09156 0.00020 0.00000 0.00311 0.00308 2.09464 A20 1.57719 -0.00015 0.00000 0.01940 0.01730 1.59449 A21 1.48263 0.00043 0.00000 -0.06220 -0.06114 1.42149 A22 1.99696 -0.00043 0.00000 0.07784 0.07697 2.07393 A23 2.10799 -0.00008 0.00000 -0.01808 -0.01782 2.09017 A24 2.13008 0.00025 0.00000 0.01506 0.01223 2.14231 A25 1.97671 -0.00011 0.00000 -0.01493 -0.01371 1.96300 A26 1.12228 0.00044 0.00000 -0.08090 -0.08036 1.04192 A27 1.41262 0.00028 0.00000 -0.07115 -0.07148 1.34115 A28 1.57919 -0.00014 0.00000 0.04552 0.04354 1.62273 A29 1.48844 0.00046 0.00000 -0.05758 -0.05661 1.43183 A30 1.98166 -0.00045 0.00000 0.02293 0.02099 2.00265 A31 2.10764 -0.00011 0.00000 -0.02229 -0.02184 2.08580 A32 2.13432 0.00023 0.00000 0.02938 0.02832 2.16264 A33 1.97561 -0.00007 0.00000 -0.01679 -0.01646 1.95916 A34 1.13387 0.00052 0.00000 -0.03815 -0.03905 1.09482 D1 1.56346 -0.00049 0.00000 -0.01098 -0.01238 1.55108 D2 -1.98222 -0.00069 0.00000 -0.05821 -0.05997 -2.04219 D3 0.12500 -0.00017 0.00000 0.02840 0.02760 0.15260 D4 -2.71767 0.00027 0.00000 0.04291 0.04267 -2.67500 D5 -0.00139 0.00001 0.00000 -0.01119 -0.01162 -0.01301 D6 2.25798 -0.00016 0.00000 0.07949 0.07912 2.33710 D7 -0.00859 0.00012 0.00000 -0.00729 -0.00751 -0.01610 D8 2.70769 -0.00014 0.00000 -0.06139 -0.06180 2.64589 D9 -1.31613 -0.00031 0.00000 0.02928 0.02894 -1.28719 D10 1.31340 0.00028 0.00000 -0.04502 -0.04487 1.26852 D11 -2.25351 0.00002 0.00000 -0.09912 -0.09917 -2.35268 D12 0.00586 -0.00015 0.00000 -0.00845 -0.00843 -0.00257 D13 -0.27441 0.00043 0.00000 -0.07155 -0.07281 -0.34722 D14 2.02942 0.00065 0.00000 -0.01481 -0.01488 2.01454 D15 1.92766 0.00048 0.00000 -0.01976 -0.01998 1.90768 D16 -2.24586 0.00039 0.00000 -0.03702 -0.03699 -2.28285 D17 -0.26877 0.00042 0.00000 -0.07415 -0.07672 -0.34549 D18 1.98432 0.00072 0.00000 0.05574 0.05678 2.04110 D19 -1.55598 0.00040 0.00000 0.00285 0.00359 -1.55239 D20 -0.12600 0.00018 0.00000 -0.05671 -0.05597 -0.18197 D21 -2.03072 -0.00065 0.00000 0.05945 0.05861 -1.97211 D22 2.16714 -0.00020 0.00000 0.09018 0.09081 2.25795 D23 0.27466 -0.00042 0.00000 0.12823 0.12948 0.40414 D24 -1.93134 -0.00041 0.00000 0.05750 0.05719 -1.87416 D25 2.24296 -0.00029 0.00000 0.08175 0.08234 2.32530 D26 0.26598 -0.00037 0.00000 0.12317 0.12395 0.38993 D27 0.01159 -0.00010 0.00000 0.00522 0.00518 0.01677 D28 -2.95396 0.00038 0.00000 0.04189 0.04141 -2.91255 D29 2.97435 -0.00057 0.00000 -0.03689 -0.03627 2.93807 D30 0.00880 -0.00009 0.00000 -0.00022 -0.00004 0.00875 D31 -1.49434 0.00085 0.00000 0.02644 0.02602 -1.46832 D32 -2.96630 0.00044 0.00000 0.08636 0.08569 -2.88061 D33 0.59050 0.00030 0.00000 0.14192 0.14140 0.73190 D34 1.46578 0.00040 0.00000 -0.01768 -0.01774 1.44804 D35 -0.00618 -0.00001 0.00000 0.04224 0.04193 0.03575 D36 -2.73256 -0.00016 0.00000 0.09780 0.09764 -2.63492 D37 1.48489 -0.00088 0.00000 -0.02689 -0.02610 1.45879 D38 2.96482 -0.00042 0.00000 -0.06576 -0.06557 2.89925 D39 -0.58403 -0.00029 0.00000 -0.09852 -0.09837 -0.68240 D40 -1.47811 -0.00041 0.00000 0.01163 0.01224 -1.46587 D41 0.00183 0.00004 0.00000 -0.02724 -0.02724 -0.02541 D42 2.73616 0.00017 0.00000 -0.06000 -0.06003 2.67612 D43 0.12074 -0.00017 0.00000 0.02980 0.03019 0.15093 D44 -0.26819 -0.00020 0.00000 0.04360 0.04369 -0.22451 D45 -1.74686 0.00022 0.00000 -0.06827 -0.06942 -1.81627 D46 -2.13579 0.00018 0.00000 -0.05448 -0.05592 -2.19171 D47 1.78153 0.00008 0.00000 -0.01517 -0.01588 1.76565 D48 1.39259 0.00005 0.00000 -0.00138 -0.00238 1.39021 D49 -0.11952 0.00015 0.00000 -0.05261 -0.05134 -0.17086 D50 1.74144 -0.00026 0.00000 0.04569 0.04686 1.78831 D51 -1.77949 -0.00015 0.00000 0.01300 0.01407 -1.76542 Item Value Threshold Converged? Maximum Force 0.010551 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.176610 0.001800 NO RMS Displacement 0.043532 0.001200 NO Predicted change in Energy=-1.024107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.794395 0.467423 -3.374360 2 1 0 1.197768 -0.405275 -2.875816 3 1 0 -0.286102 0.448930 -3.454097 4 6 0 1.468328 1.673044 -3.376996 5 1 0 0.913259 2.600646 -3.474279 6 1 0 2.418606 1.789684 -2.869747 7 6 0 2.213646 -0.374945 -5.517833 8 6 0 2.936332 0.868328 -5.512623 9 1 0 2.791920 -1.298510 -5.496737 10 1 0 4.025200 0.823205 -5.504019 11 6 0 0.851225 -0.406602 -5.289095 12 1 0 0.366248 -1.348304 -5.055945 13 1 0 0.165983 0.317795 -5.720293 14 6 0 2.292641 2.065513 -5.268931 15 1 0 2.878178 2.951487 -5.046314 16 1 0 1.304555 2.309972 -5.647050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082986 0.000000 3 H 1.083593 1.807193 0.000000 4 C 1.381200 2.154947 2.140660 0.000000 5 H 2.138867 3.078095 2.463485 1.085362 0.000000 6 H 2.154314 2.511638 3.074822 1.083483 1.813612 7 C 2.705242 2.830756 3.344625 3.054986 3.836830 8 C 3.052996 3.405498 3.846753 2.713578 3.353893 9 H 3.407801 3.195060 4.086581 3.882696 4.777355 10 H 3.885888 4.051047 4.788485 3.432790 4.118655 11 C 2.105554 2.438033 2.322211 2.891689 3.512969 12 H 2.511554 2.516682 2.494299 3.627946 4.288950 13 H 2.433248 3.111023 2.314568 3.003972 3.288528 14 C 2.896209 3.609783 3.543568 2.100700 2.325906 15 H 3.648034 4.336206 4.337121 2.531544 2.540726 16 H 2.969911 3.881199 3.286748 2.363397 2.226778 6 7 8 9 10 6 H 0.000000 7 C 3.426366 0.000000 8 C 2.846354 1.438065 0.000000 9 H 4.071533 1.089870 2.171702 0.000000 10 H 3.233360 2.171977 1.089837 2.454120 0.000000 11 C 3.624031 1.381852 2.454197 2.145906 3.410680 12 H 4.340345 2.138608 3.424520 2.465900 4.278335 13 H 3.919998 2.171129 2.832145 3.091596 3.898175 14 C 2.418271 2.454389 1.380933 3.408492 2.144844 15 H 2.509669 3.424775 2.135504 4.274668 2.460637 16 H 3.037305 2.837591 2.181537 3.905892 3.103682 11 12 13 14 15 11 C 0.000000 12 H 1.084603 0.000000 13 H 1.086388 1.804813 0.000000 14 C 2.861719 3.925620 2.789430 0.000000 15 H 3.929916 4.979767 3.840128 1.085063 0.000000 16 H 2.777304 3.822670 2.295753 1.085840 1.802419 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 1.448483 -0.681248 -0.258348 2 1 0 1.377038 -1.233398 -1.187263 3 1 0 1.950295 -1.234618 0.526598 4 6 0 1.443584 0.699786 -0.237439 5 1 0 1.931030 1.228304 0.575627 6 1 0 1.380018 1.277984 -1.151540 7 6 0 -1.256253 -0.729229 -0.279096 8 6 0 -1.269623 0.708771 -0.281405 9 1 0 -1.815491 -1.243487 -1.060512 10 1 0 -1.851183 1.210366 -1.054667 11 6 0 -0.363534 -1.430909 0.508439 12 1 0 -0.197425 -2.486728 0.324001 13 1 0 -0.132968 -1.146760 1.531346 14 6 0 -0.384645 1.430700 0.494873 15 1 0 -0.256982 2.492670 0.312430 16 1 0 -0.092407 1.148445 1.501837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3114909 3.8886711 2.4348598 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 143.6246951322 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: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000120 0.001940 -0.003587 Ang= -0.47 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) = 0.115455967758 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 1.0055 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 -0.005380827 -0.004231807 -0.004615163 2 1 0.002174686 0.000057971 -0.002646372 3 1 -0.000990407 0.000189258 0.000360442 4 6 0.001281333 0.006807548 -0.002698712 5 1 0.000068027 0.000267944 0.001029718 6 1 0.000732611 -0.001584674 -0.002497963 7 6 0.013569046 0.024240825 0.001579062 8 6 -0.014816945 -0.023856927 0.000139038 9 1 0.000047481 0.001437865 -0.000161134 10 1 -0.001240215 -0.000708032 -0.000187055 11 6 0.001185119 -0.001079947 0.003281275 12 1 -0.000464001 -0.000507589 -0.002033741 13 1 0.002922416 0.002246996 0.004632650 14 6 0.000404703 0.000135775 0.004110450 15 1 -0.000096301 0.000517267 -0.001409591 16 1 0.000603273 -0.003932471 0.001117096 ------------------------------------------------------------------- Cartesian Forces: Max 0.024240825 RMS 0.006129277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028234964 RMS 0.003022398 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07284 0.00522 0.00635 0.00866 0.01071 Eigenvalues --- 0.01281 0.01495 0.01516 0.01738 0.01787 Eigenvalues --- 0.02029 0.02169 0.02445 0.03035 0.03247 Eigenvalues --- 0.03394 0.04329 0.04554 0.04708 0.05993 Eigenvalues --- 0.06206 0.07135 0.07967 0.08141 0.09722 Eigenvalues --- 0.09850 0.10310 0.12650 0.19994 0.20769 Eigenvalues --- 0.23235 0.24462 0.25037 0.25619 0.26506 Eigenvalues --- 0.27524 0.27638 0.28104 0.33730 0.48491 Eigenvalues --- 0.52568 0.66743 Eigenvectors required to have negative eigenvalues: D39 D33 R10 A30 R4 1 0.21901 -0.21364 0.19872 -0.19718 0.19565 A3 A34 D46 R11 R5 1 -0.19402 0.19229 0.18330 0.18266 0.18247 RFO step: Lambda0=8.371566118D-04 Lambda=-4.79844296D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03370343 RMS(Int)= 0.00133684 Iteration 2 RMS(Cart)= 0.00121068 RMS(Int)= 0.00065212 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00065212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04655 0.00028 0.00000 0.00100 0.00088 2.04742 R2 2.04769 0.00082 0.00000 0.00038 0.00008 2.04777 R3 2.61009 0.00234 0.00000 -0.00028 -0.00017 2.60992 R4 4.59817 -0.00408 0.00000 -0.12588 -0.12637 4.47180 R5 4.60722 -0.00240 0.00000 -0.07993 -0.07971 4.52751 R6 4.37390 -0.00064 0.00000 -0.03667 -0.03621 4.33769 R7 2.05104 0.00010 0.00000 -0.00310 -0.00310 2.04794 R8 2.04749 -0.00040 0.00000 -0.00018 0.00001 2.04750 R9 4.46617 -0.00272 0.00000 -0.04451 -0.04439 4.42179 R10 4.56987 -0.00226 0.00000 -0.05457 -0.05496 4.51491 R11 2.71755 -0.02823 0.00000 -0.04849 -0.04860 2.66895 R12 2.05956 -0.00120 0.00000 0.00038 0.00038 2.05993 R13 2.61132 -0.00087 0.00000 -0.00458 -0.00464 2.60669 R14 2.05949 -0.00121 0.00000 0.00046 0.00046 2.05995 R15 2.60959 -0.00064 0.00000 -0.00330 -0.00335 2.60624 R16 2.04960 0.00021 0.00000 -0.00340 -0.00340 2.04620 R17 2.05298 -0.00013 0.00000 -0.00177 -0.00140 2.05157 R18 2.05047 0.00008 0.00000 -0.00396 -0.00396 2.04652 R19 2.05194 -0.00071 0.00000 -0.00142 -0.00120 2.05074 A1 1.97308 0.00030 0.00000 0.00963 0.01068 1.98376 A2 2.12061 -0.00060 0.00000 -0.00386 -0.00551 2.11510 A3 2.08342 0.00122 0.00000 -0.03392 -0.03496 2.04846 A4 2.09589 0.00049 0.00000 0.00983 0.00962 2.10551 A5 1.74960 -0.00219 0.00000 -0.02003 -0.02022 1.72938 A6 1.03774 -0.00101 0.00000 0.04705 0.04709 1.08483 A7 2.09052 0.00063 0.00000 0.01222 0.01256 2.10308 A8 2.11884 -0.00031 0.00000 -0.00213 -0.00373 2.11511 A9 1.77548 -0.00252 0.00000 -0.03508 -0.03552 1.73996 A10 1.98067 -0.00003 0.00000 0.00709 0.00738 1.98805 A11 1.21124 0.00134 0.00000 0.04664 0.04735 1.25860 A12 2.07309 0.00137 0.00000 -0.02699 -0.02839 2.04470 A13 1.04965 -0.00120 0.00000 0.04009 0.03974 1.08939 A14 2.05546 -0.00148 0.00000 0.00582 0.00585 2.06131 A15 2.11143 0.00204 0.00000 0.00135 0.00088 2.11231 A16 2.09499 -0.00023 0.00000 -0.00049 -0.00053 2.09446 A17 2.05593 -0.00169 0.00000 0.00527 0.00534 2.06127 A18 2.11285 0.00233 0.00000 0.00083 0.00041 2.11327 A19 2.09464 -0.00034 0.00000 -0.00060 -0.00061 2.09404 A20 1.59449 0.00057 0.00000 -0.01237 -0.01393 1.58056 A21 1.42149 0.00023 0.00000 0.05388 0.05464 1.47613 A22 2.07393 0.00028 0.00000 -0.06324 -0.06392 2.01001 A23 2.09017 0.00059 0.00000 0.01480 0.01483 2.10499 A24 2.14231 -0.00146 0.00000 -0.00922 -0.01083 2.13148 A25 1.96300 0.00054 0.00000 0.00995 0.01073 1.97373 A26 1.04192 -0.00029 0.00000 0.06682 0.06711 1.10903 A27 1.34115 0.00011 0.00000 0.05900 0.05858 1.39973 A28 1.62273 0.00049 0.00000 -0.02936 -0.03064 1.59210 A29 1.43183 -0.00014 0.00000 0.04550 0.04610 1.47792 A30 2.00265 0.00112 0.00000 -0.01854 -0.01970 1.98295 A31 2.08580 0.00078 0.00000 0.01742 0.01769 2.10349 A32 2.16264 -0.00181 0.00000 -0.02300 -0.02372 2.13892 A33 1.95916 0.00058 0.00000 0.01313 0.01341 1.97257 A34 1.09482 -0.00099 0.00000 0.03542 0.03494 1.12976 D1 1.55108 0.00209 0.00000 0.01293 0.01176 1.56284 D2 -2.04219 0.00265 0.00000 0.05109 0.04957 -1.99261 D3 0.15260 -0.00018 0.00000 -0.02534 -0.02617 0.12643 D4 -2.67500 -0.00077 0.00000 -0.03597 -0.03597 -2.71097 D5 -0.01301 -0.00007 0.00000 0.00753 0.00727 -0.00574 D6 2.33710 -0.00100 0.00000 -0.07147 -0.07158 2.26551 D7 -0.01610 -0.00025 0.00000 0.00442 0.00433 -0.01177 D8 2.64589 0.00045 0.00000 0.04792 0.04757 2.69346 D9 -1.28719 -0.00048 0.00000 -0.03108 -0.03128 -1.31847 D10 1.26852 0.00021 0.00000 0.03690 0.03711 1.30563 D11 -2.35268 0.00092 0.00000 0.08039 0.08035 -2.27233 D12 -0.00257 -0.00001 0.00000 0.00139 0.00149 -0.00107 D13 -0.34722 0.00075 0.00000 0.06967 0.06881 -0.27841 D14 2.01454 -0.00124 0.00000 0.01650 0.01648 2.03102 D15 1.90768 -0.00034 0.00000 0.02386 0.02379 1.93147 D16 -2.28285 0.00015 0.00000 0.03764 0.03774 -2.24511 D17 -0.34549 0.00091 0.00000 0.07449 0.07244 -0.27305 D18 2.04110 -0.00255 0.00000 -0.04914 -0.04810 1.99300 D19 -1.55239 -0.00170 0.00000 -0.00665 -0.00592 -1.55831 D20 -0.18197 0.00033 0.00000 0.04317 0.04365 -0.13832 D21 -1.97211 0.00088 0.00000 -0.04113 -0.04163 -2.01374 D22 2.25795 -0.00065 0.00000 -0.06702 -0.06666 2.19129 D23 0.40414 -0.00091 0.00000 -0.10311 -0.10205 0.30209 D24 -1.87416 0.00039 0.00000 -0.04307 -0.04312 -1.91727 D25 2.32530 -0.00034 0.00000 -0.06365 -0.06326 2.26204 D26 0.38993 -0.00095 0.00000 -0.09765 -0.09706 0.29287 D27 0.01677 -0.00020 0.00000 -0.00907 -0.00909 0.00768 D28 -2.91255 -0.00171 0.00000 -0.03813 -0.03847 -2.95102 D29 2.93807 0.00147 0.00000 0.02490 0.02530 2.96338 D30 0.00875 -0.00004 0.00000 -0.00416 -0.00408 0.00468 D31 -1.46832 -0.00194 0.00000 -0.01448 -0.01481 -1.48313 D32 -2.88061 -0.00249 0.00000 -0.06853 -0.06908 -2.94969 D33 0.73190 -0.00184 0.00000 -0.11063 -0.11106 0.62084 D34 1.44804 -0.00038 0.00000 0.02105 0.02103 1.46907 D35 0.03575 -0.00093 0.00000 -0.03301 -0.03323 0.00251 D36 -2.63492 -0.00028 0.00000 -0.07511 -0.07522 -2.71015 D37 1.45879 0.00198 0.00000 0.01804 0.01862 1.47741 D38 2.89925 0.00208 0.00000 0.05340 0.05369 2.95294 D39 -0.68240 0.00100 0.00000 0.07794 0.07813 -0.60427 D40 -1.46587 0.00058 0.00000 -0.01237 -0.01202 -1.47789 D41 -0.02541 0.00069 0.00000 0.02299 0.02305 -0.00236 D42 2.67612 -0.00040 0.00000 0.04753 0.04749 2.72362 D43 0.15093 -0.00030 0.00000 -0.02896 -0.02868 0.12225 D44 -0.22451 -0.00068 0.00000 -0.04169 -0.04153 -0.26604 D45 -1.81627 -0.00013 0.00000 0.05588 0.05490 -1.76137 D46 -2.19171 -0.00052 0.00000 0.04314 0.04205 -2.14966 D47 1.76565 0.00042 0.00000 0.01487 0.01424 1.77990 D48 1.39021 0.00003 0.00000 0.00213 0.00139 1.39161 D49 -0.17086 0.00036 0.00000 0.03847 0.03946 -0.13141 D50 1.78831 0.00069 0.00000 -0.03829 -0.03724 1.75106 D51 -1.76542 -0.00023 0.00000 -0.01354 -0.01264 -1.77806 Item Value Threshold Converged? Maximum Force 0.028235 0.000450 NO RMS Force 0.003022 0.000300 NO Maximum Displacement 0.135181 0.001800 NO RMS Displacement 0.033970 0.001200 NO Predicted change in Energy=-2.384225D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772720 0.479984 -3.368654 2 1 0 1.198963 -0.408972 -2.919278 3 1 0 -0.308998 0.460349 -3.429998 4 6 0 1.455863 1.680307 -3.366440 5 1 0 0.918786 2.618930 -3.437068 6 1 0 2.434896 1.767839 -2.910607 7 6 0 2.231922 -0.369250 -5.495870 8 6 0 2.938287 0.853764 -5.491640 9 1 0 2.807674 -1.294822 -5.486960 10 1 0 4.027751 0.817486 -5.487035 11 6 0 0.868073 -0.403303 -5.292164 12 1 0 0.359649 -1.343723 -5.120174 13 1 0 0.209128 0.375000 -5.664534 14 6 0 2.287711 2.050992 -5.278386 15 1 0 2.850784 2.959374 -5.103414 16 1 0 1.278974 2.238437 -5.631913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083450 0.000000 3 H 1.083634 1.813974 0.000000 4 C 1.381110 2.151984 2.146409 0.000000 5 H 2.145019 3.084606 2.483339 1.083722 0.000000 6 H 2.152024 2.503220 3.083545 1.083490 1.816620 7 C 2.715790 2.776222 3.378215 3.055719 3.859042 8 C 3.055562 3.352133 3.866523 2.719785 3.378678 9 H 3.431937 3.156846 4.126180 3.895560 4.804936 10 H 3.898291 4.012433 4.813143 3.443254 4.136815 11 C 2.118768 2.395853 2.366231 2.897471 3.546526 12 H 2.562100 2.534197 2.560949 3.663608 4.341440 13 H 2.366373 3.021724 2.295406 2.922227 3.240438 14 C 2.900059 3.578014 3.562244 2.117762 2.363675 15 H 3.670847 4.341050 4.362301 2.568832 2.573953 16 H 2.910463 3.791249 3.245256 2.339908 2.256514 6 7 8 9 10 6 H 0.000000 7 C 3.360347 0.000000 8 C 2.784002 1.412349 0.000000 9 H 4.019509 1.090071 2.152557 0.000000 10 H 3.174641 2.152538 1.090078 2.439351 0.000000 11 C 3.583379 1.379399 2.430184 2.143549 3.392914 12 H 4.344036 2.143864 3.408270 2.475833 4.273217 13 H 3.805017 2.161956 2.776223 3.093910 3.848270 14 C 2.389187 2.430634 1.379160 3.392394 2.143085 15 H 2.530044 3.408335 2.142888 4.271668 2.473884 16 H 2.993848 2.779685 2.165714 3.852513 3.097720 11 12 13 14 15 11 C 0.000000 12 H 1.082804 0.000000 13 H 1.085645 1.809142 0.000000 14 C 2.835335 3.907243 2.697882 0.000000 15 H 3.908243 4.972190 3.737939 1.082970 0.000000 16 H 2.695007 3.733485 2.148961 1.085204 1.808217 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 1.460310 -0.682971 -0.255278 2 1 0 1.321269 -1.239593 -1.174355 3 1 0 1.985649 -1.237184 0.513571 4 6 0 1.454502 0.698107 -0.247746 5 1 0 1.966871 1.245997 0.534398 6 1 0 1.315999 1.263588 -1.161528 7 6 0 -1.255154 -0.713944 -0.283767 8 6 0 -1.265037 0.698370 -0.284346 9 1 0 -1.833089 -1.231827 -1.049301 10 1 0 -1.856035 1.207413 -1.045835 11 6 0 -0.373625 -1.418455 0.509525 12 1 0 -0.246243 -2.485758 0.378748 13 1 0 -0.082125 -1.072713 1.496497 14 6 0 -0.390423 1.416825 0.503662 15 1 0 -0.282659 2.486294 0.371576 16 1 0 -0.073081 1.076192 1.483933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3748262 3.8634868 2.4452213 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 143.8914682862 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: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000253 -0.002392 0.000607 Ang= 0.28 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) = 0.113036058552 A.U. after 15 cycles NFock= 14 Conv=0.62D-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 -0.001247374 -0.000240127 -0.000277895 2 1 0.000837877 0.000409294 -0.000900486 3 1 0.000110455 0.000001669 -0.000442883 4 6 -0.000438184 0.000978629 0.000237205 5 1 0.000172413 0.000018927 0.000112755 6 1 -0.000010009 -0.000814451 -0.000897848 7 6 0.000857248 0.001536058 0.000154763 8 6 -0.001020718 -0.001438970 -0.000222727 9 1 0.000003909 0.000038706 0.000139241 10 1 -0.000025064 -0.000008360 0.000182105 11 6 -0.000243861 -0.000554541 0.000104369 12 1 -0.000142478 0.000065218 -0.000325534 13 1 0.000909282 0.000615479 0.001684000 14 6 0.000259947 0.000545827 0.000353931 15 1 -0.000179593 0.000058618 -0.000222218 16 1 0.000156150 -0.001211977 0.000321222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684000 RMS 0.000635008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001868193 RMS 0.000276755 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07414 0.00336 0.00623 0.00934 0.01080 Eigenvalues --- 0.01287 0.01503 0.01510 0.01754 0.01794 Eigenvalues --- 0.02026 0.02145 0.02451 0.03103 0.03335 Eigenvalues --- 0.03440 0.04418 0.04623 0.04824 0.06066 Eigenvalues --- 0.06307 0.07211 0.08046 0.08299 0.09815 Eigenvalues --- 0.09943 0.10467 0.12793 0.20427 0.21059 Eigenvalues --- 0.23367 0.24600 0.25160 0.25765 0.26595 Eigenvalues --- 0.27563 0.27667 0.28159 0.35369 0.48651 Eigenvalues --- 0.52882 0.66907 Eigenvectors required to have negative eigenvalues: D39 D33 R10 R4 A3 1 0.21890 -0.21798 0.21688 0.20876 -0.19365 R5 A30 A34 D46 D4 1 0.19143 -0.19083 0.18701 0.18367 -0.17987 RFO step: Lambda0=2.653601363D-06 Lambda=-3.92463742D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01950388 RMS(Int)= 0.00034223 Iteration 2 RMS(Cart)= 0.00037680 RMS(Int)= 0.00016849 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04742 -0.00013 0.00000 -0.00038 -0.00042 2.04700 R2 2.04777 -0.00011 0.00000 -0.00154 -0.00161 2.04616 R3 2.60992 -0.00030 0.00000 0.00202 0.00212 2.61204 R4 4.47180 -0.00081 0.00000 -0.06948 -0.06952 4.40228 R5 4.52751 -0.00044 0.00000 -0.04274 -0.04263 4.48487 R6 4.33769 -0.00041 0.00000 -0.04732 -0.04727 4.29042 R7 2.04794 -0.00008 0.00000 -0.00200 -0.00200 2.04594 R8 2.04750 -0.00029 0.00000 -0.00191 -0.00179 2.04571 R9 4.42179 -0.00031 0.00000 -0.01183 -0.01184 4.40994 R10 4.51491 -0.00036 0.00000 -0.01556 -0.01566 4.49925 R11 2.66895 -0.00187 0.00000 0.00066 0.00057 2.66952 R12 2.05993 -0.00003 0.00000 -0.00090 -0.00090 2.05904 R13 2.60669 -0.00011 0.00000 0.00233 0.00219 2.60887 R14 2.05995 -0.00002 0.00000 -0.00108 -0.00108 2.05887 R15 2.60624 -0.00020 0.00000 0.00220 0.00225 2.60849 R16 2.04620 -0.00004 0.00000 -0.00150 -0.00150 2.04471 R17 2.05157 -0.00018 0.00000 -0.00017 -0.00018 2.05139 R18 2.04652 -0.00008 0.00000 -0.00249 -0.00249 2.04403 R19 2.05074 -0.00022 0.00000 -0.00012 0.00000 2.05073 A1 1.98376 0.00012 0.00000 0.01088 0.01104 1.99480 A2 2.11510 -0.00008 0.00000 -0.01039 -0.01057 2.10453 A3 2.04846 0.00006 0.00000 -0.00858 -0.00871 2.03975 A4 2.10551 0.00003 0.00000 0.00450 0.00445 2.10996 A5 1.72938 -0.00028 0.00000 -0.00364 -0.00374 1.72564 A6 1.08483 0.00001 0.00000 0.01373 0.01371 1.09854 A7 2.10308 0.00007 0.00000 0.00800 0.00810 2.11117 A8 2.11511 -0.00001 0.00000 -0.01179 -0.01171 2.10340 A9 1.73996 -0.00033 0.00000 -0.02765 -0.02781 1.71215 A10 1.98805 0.00001 0.00000 0.00644 0.00625 1.99430 A11 1.25860 0.00026 0.00000 0.02620 0.02648 1.28507 A12 2.04470 0.00001 0.00000 0.00786 0.00715 2.05185 A13 1.08939 0.00006 0.00000 0.00132 0.00093 1.09032 A14 2.06131 0.00005 0.00000 0.00537 0.00550 2.06681 A15 2.11231 -0.00002 0.00000 -0.00601 -0.00628 2.10602 A16 2.09446 0.00000 0.00000 0.00190 0.00202 2.09648 A17 2.06127 0.00004 0.00000 0.00668 0.00670 2.06797 A18 2.11327 -0.00002 0.00000 -0.00986 -0.00992 2.10334 A19 2.09404 -0.00001 0.00000 0.00380 0.00383 2.09787 A20 1.58056 0.00000 0.00000 -0.00694 -0.00714 1.57343 A21 1.47613 0.00016 0.00000 0.01873 0.01885 1.49498 A22 2.01001 -0.00016 0.00000 -0.02569 -0.02572 1.98429 A23 2.10499 0.00003 0.00000 0.00556 0.00563 2.11062 A24 2.13148 -0.00009 0.00000 -0.00116 -0.00149 2.13000 A25 1.97373 0.00008 0.00000 0.00254 0.00262 1.97635 A26 1.10903 0.00017 0.00000 0.02522 0.02524 1.13427 A27 1.39973 0.00013 0.00000 0.02544 0.02546 1.42519 A28 1.59210 0.00000 0.00000 -0.02566 -0.02589 1.56621 A29 1.47792 0.00008 0.00000 0.02352 0.02374 1.50166 A30 1.98295 0.00000 0.00000 0.00892 0.00831 1.99126 A31 2.10349 0.00010 0.00000 0.00919 0.00921 2.11270 A32 2.13892 -0.00019 0.00000 -0.01622 -0.01602 2.12290 A33 1.97257 0.00008 0.00000 0.00721 0.00703 1.97960 A34 1.12976 0.00004 0.00000 -0.00032 -0.00075 1.12901 D1 1.56284 0.00011 0.00000 0.00226 0.00202 1.56486 D2 -1.99261 0.00028 0.00000 0.01612 0.01586 -1.97675 D3 0.12643 -0.00016 0.00000 -0.00837 -0.00852 0.11790 D4 -2.71097 -0.00019 0.00000 -0.00049 -0.00055 -2.71152 D5 -0.00574 -0.00001 0.00000 0.00822 0.00809 0.00235 D6 2.26551 -0.00031 0.00000 -0.01545 -0.01545 2.25006 D7 -0.01177 0.00001 0.00000 0.01546 0.01540 0.00363 D8 2.69346 0.00020 0.00000 0.02417 0.02404 2.71750 D9 -1.31847 -0.00011 0.00000 0.00050 0.00050 -1.31797 D10 1.30563 0.00004 0.00000 0.02204 0.02194 1.32756 D11 -2.27233 0.00023 0.00000 0.03075 0.03058 -2.24175 D12 -0.00107 -0.00008 0.00000 0.00708 0.00704 0.00596 D13 -0.27841 0.00038 0.00000 0.02301 0.02292 -0.25549 D14 2.03102 0.00008 0.00000 0.00032 0.00020 2.03123 D15 1.93147 0.00024 0.00000 0.01028 0.01020 1.94167 D16 -2.24511 0.00026 0.00000 0.01575 0.01571 -2.22940 D17 -0.27305 0.00041 0.00000 0.02491 0.02459 -0.24846 D18 1.99300 -0.00030 0.00000 -0.01294 -0.01282 1.98019 D19 -1.55831 -0.00011 0.00000 -0.00402 -0.00391 -1.56222 D20 -0.13832 0.00020 0.00000 0.03280 0.03319 -0.10513 D21 -2.01374 -0.00014 0.00000 -0.04047 -0.04057 -2.05430 D22 2.19129 -0.00031 0.00000 -0.05688 -0.05657 2.13472 D23 0.30209 -0.00043 0.00000 -0.07421 -0.07429 0.22780 D24 -1.91727 -0.00020 0.00000 -0.04203 -0.04212 -1.95940 D25 2.26204 -0.00029 0.00000 -0.05300 -0.05277 2.20927 D26 0.29287 -0.00042 0.00000 -0.07187 -0.07195 0.22092 D27 0.00768 -0.00008 0.00000 -0.00065 -0.00068 0.00699 D28 -2.95102 -0.00018 0.00000 -0.00492 -0.00490 -2.95592 D29 2.96338 0.00008 0.00000 0.00727 0.00722 2.97060 D30 0.00468 -0.00003 0.00000 0.00300 0.00300 0.00768 D31 -1.48313 -0.00019 0.00000 -0.01086 -0.01082 -1.49395 D32 -2.94969 -0.00038 0.00000 -0.02824 -0.02823 -2.97792 D33 0.62084 -0.00043 0.00000 -0.04829 -0.04828 0.57256 D34 1.46907 -0.00003 0.00000 -0.00245 -0.00244 1.46663 D35 0.00251 -0.00021 0.00000 -0.01983 -0.01985 -0.01733 D36 -2.71015 -0.00027 0.00000 -0.03987 -0.03989 -2.75004 D37 1.47741 0.00017 0.00000 0.00767 0.00764 1.48505 D38 2.95294 0.00026 0.00000 0.01952 0.01941 2.97235 D39 -0.60427 0.00024 0.00000 0.02183 0.02174 -0.58253 D40 -1.47789 0.00006 0.00000 0.00306 0.00308 -1.47481 D41 -0.00236 0.00015 0.00000 0.01491 0.01485 0.01249 D42 2.72362 0.00012 0.00000 0.01722 0.01719 2.74080 D43 0.12225 -0.00017 0.00000 -0.00969 -0.00965 0.11260 D44 -0.26604 -0.00026 0.00000 -0.01466 -0.01473 -0.28077 D45 -1.76137 0.00003 0.00000 0.02149 0.02146 -1.73991 D46 -2.14966 -0.00006 0.00000 0.01652 0.01638 -2.13328 D47 1.77990 -0.00002 0.00000 0.00204 0.00204 1.78194 D48 1.39161 -0.00010 0.00000 -0.00293 -0.00304 1.38857 D49 -0.13141 0.00019 0.00000 0.03116 0.03152 -0.09988 D50 1.75106 0.00007 0.00000 -0.00728 -0.00724 1.74382 D51 -1.77806 0.00005 0.00000 -0.00418 -0.00409 -1.78214 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.082633 0.001800 NO RMS Displacement 0.019651 0.001200 NO Predicted change in Energy=-2.049316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764704 0.485439 -3.375545 2 1 0 1.195544 -0.408235 -2.940684 3 1 0 -0.316255 0.474204 -3.437331 4 6 0 1.462677 1.678471 -3.366977 5 1 0 0.944174 2.627503 -3.418448 6 1 0 2.450291 1.734382 -2.927210 7 6 0 2.240499 -0.370960 -5.482806 8 6 0 2.943056 0.854597 -5.482017 9 1 0 2.813855 -1.297376 -5.467495 10 1 0 4.032229 0.829180 -5.472835 11 6 0 0.873480 -0.399060 -5.292005 12 1 0 0.352083 -1.335142 -5.141521 13 1 0 0.226804 0.400145 -5.640573 14 6 0 2.274618 2.045486 -5.281149 15 1 0 2.815243 2.969045 -5.123858 16 1 0 1.259180 2.194710 -5.633684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083227 0.000000 3 H 1.082781 1.819585 0.000000 4 C 1.382232 2.146492 2.149374 0.000000 5 H 2.149998 3.083367 2.495143 1.082662 0.000000 6 H 2.145243 2.483018 3.082539 1.082544 1.818617 7 C 2.711445 2.748764 3.381606 3.046622 3.864300 8 C 3.052657 3.332704 3.866335 2.709923 3.375950 9 H 3.428367 3.129581 4.130090 3.885038 4.806140 10 H 3.897884 3.998720 4.814415 3.429071 4.121960 11 C 2.113525 2.373293 2.370205 2.892926 3.560238 12 H 2.569716 2.532640 2.573844 3.669372 4.361435 13 H 2.329584 2.980157 2.270390 2.886302 3.227008 14 C 2.888757 3.558501 3.547001 2.111399 2.361881 15 H 3.664643 4.335400 4.344524 2.565473 2.554599 16 H 2.874944 3.745880 3.204076 2.333640 2.278993 6 7 8 9 10 6 H 0.000000 7 C 3.317762 0.000000 8 C 2.746612 1.412649 0.000000 9 H 3.972000 1.089595 2.155897 0.000000 10 H 3.130834 2.156555 1.089508 2.450858 0.000000 11 C 3.553894 1.380556 2.427118 2.145419 3.393960 12 H 4.327543 2.147612 3.409404 2.483547 4.282234 13 H 3.753188 2.162051 2.758567 3.099091 3.833206 14 C 2.380899 2.425086 1.380352 3.391199 2.146005 15 H 2.546144 3.408051 2.148372 4.280238 2.486335 16 H 2.992600 2.751075 2.157392 3.826134 3.095213 11 12 13 14 15 11 C 0.000000 12 H 1.082012 0.000000 13 H 1.085550 1.809964 0.000000 14 C 2.817643 3.891566 2.651391 0.000000 15 H 3.891381 4.959183 3.683240 1.081655 0.000000 16 H 2.644457 3.677622 2.070341 1.085202 1.811312 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 1.456986 -0.685963 -0.250481 2 1 0 1.296193 -1.244226 -1.164739 3 1 0 1.987191 -1.233652 0.518502 4 6 0 1.449134 0.696215 -0.259906 5 1 0 1.975350 1.261386 0.498932 6 1 0 1.279925 1.238683 -1.181317 7 6 0 -1.254075 -0.708654 -0.290098 8 6 0 -1.260662 0.703970 -0.285002 9 1 0 -1.831415 -1.227160 -1.054981 10 1 0 -1.847751 1.223606 -1.041529 11 6 0 -0.376313 -1.411597 0.510739 12 1 0 -0.260684 -2.482020 0.403146 13 1 0 -0.060036 -1.042066 1.481221 14 6 0 -0.382040 1.406036 0.515311 15 1 0 -0.269827 2.477142 0.414722 16 1 0 -0.067130 1.028262 1.482669 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3958976 3.8763338 2.4628866 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 144.0943259542 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: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000380 -0.001622 0.001230 Ang= -0.24 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) = 0.112880039698 A.U. after 15 cycles NFock= 14 Conv=0.19D-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 -0.000100526 -0.000087177 -0.000087282 2 1 -0.000115330 -0.000049297 0.000205037 3 1 0.000028004 -0.000028279 0.000096980 4 6 -0.000380161 0.000096205 -0.000498091 5 1 -0.000140257 0.000035315 0.000233420 6 1 0.000398643 0.000192024 0.000160547 7 6 0.000066316 0.001406683 -0.000464058 8 6 -0.000914799 -0.001276843 0.000019901 9 1 0.000008560 0.000162655 -0.000202253 10 1 -0.000152322 -0.000128867 0.000044340 11 6 0.000676285 -0.000025804 0.000680683 12 1 0.000077148 -0.000009220 0.000048187 13 1 0.000339118 -0.000040586 -0.000438396 14 6 0.000299243 -0.000525639 0.000413859 15 1 0.000133068 0.000033952 -0.000082421 16 1 -0.000222992 0.000244878 -0.000130454 ------------------------------------------------------------------- Cartesian Forces: Max 0.001406683 RMS 0.000395186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001667001 RMS 0.000218231 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06295 0.00352 0.00663 0.00924 0.01149 Eigenvalues --- 0.01390 0.01483 0.01519 0.01771 0.01808 Eigenvalues --- 0.01971 0.02111 0.02449 0.02843 0.03153 Eigenvalues --- 0.03439 0.04383 0.04642 0.04901 0.06054 Eigenvalues --- 0.06347 0.06893 0.07863 0.08337 0.09782 Eigenvalues --- 0.09955 0.10361 0.12850 0.20570 0.21113 Eigenvalues --- 0.23396 0.24687 0.25191 0.25828 0.26629 Eigenvalues --- 0.27576 0.27679 0.28189 0.36344 0.48724 Eigenvalues --- 0.53332 0.67104 Eigenvectors required to have negative eigenvalues: R10 R4 R9 R5 D33 1 0.24759 0.23379 0.21069 0.20950 -0.20734 A3 D39 D46 D8 D4 1 -0.19753 0.19320 0.18766 0.18394 -0.18097 RFO step: Lambda0=2.802115954D-06 Lambda=-3.95505618D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00611096 RMS(Int)= 0.00002729 Iteration 2 RMS(Cart)= 0.00002956 RMS(Int)= 0.00001250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04700 0.00011 0.00000 0.00020 0.00020 2.04720 R2 2.04616 -0.00010 0.00000 0.00040 0.00040 2.04656 R3 2.61204 0.00002 0.00000 -0.00148 -0.00147 2.61057 R4 4.40228 -0.00009 0.00000 0.00887 0.00888 4.41115 R5 4.48487 0.00006 0.00000 0.00443 0.00443 4.48931 R6 4.29042 0.00014 0.00000 0.01365 0.01365 4.30407 R7 2.04594 0.00009 0.00000 0.00034 0.00034 2.04627 R8 2.04571 0.00040 0.00000 0.00147 0.00148 2.04719 R9 4.40994 -0.00010 0.00000 -0.00079 -0.00079 4.40915 R10 4.49925 0.00003 0.00000 -0.00428 -0.00429 4.49496 R11 2.66952 -0.00167 0.00000 -0.00367 -0.00368 2.66584 R12 2.05904 -0.00014 0.00000 0.00033 0.00033 2.05937 R13 2.60887 -0.00067 0.00000 -0.00246 -0.00247 2.60640 R14 2.05887 -0.00015 0.00000 0.00040 0.00040 2.05927 R15 2.60849 -0.00014 0.00000 -0.00151 -0.00151 2.60698 R16 2.04471 -0.00002 0.00000 0.00002 0.00002 2.04473 R17 2.05139 -0.00001 0.00000 -0.00026 -0.00027 2.05112 R18 2.04403 0.00008 0.00000 0.00063 0.00063 2.04466 R19 2.05073 0.00030 0.00000 0.00061 0.00062 2.05135 A1 1.99480 -0.00003 0.00000 -0.00281 -0.00281 1.99199 A2 2.10453 0.00003 0.00000 0.00279 0.00279 2.10732 A3 2.03975 0.00002 0.00000 -0.00259 -0.00258 2.03717 A4 2.10996 0.00001 0.00000 0.00016 0.00016 2.11013 A5 1.72564 -0.00014 0.00000 -0.00098 -0.00099 1.72465 A6 1.09854 -0.00003 0.00000 0.00215 0.00214 1.10068 A7 2.11117 0.00009 0.00000 -0.00120 -0.00120 2.10997 A8 2.10340 -0.00014 0.00000 0.00311 0.00314 2.10654 A9 1.71215 -0.00003 0.00000 0.00774 0.00774 1.71988 A10 1.99430 0.00005 0.00000 -0.00153 -0.00154 1.99276 A11 1.28507 0.00005 0.00000 -0.00144 -0.00142 1.28365 A12 2.05185 0.00006 0.00000 -0.00925 -0.00927 2.04258 A13 1.09032 -0.00008 0.00000 0.00685 0.00682 1.09714 A14 2.06681 -0.00024 0.00000 -0.00238 -0.00237 2.06444 A15 2.10602 0.00024 0.00000 0.00256 0.00253 2.10856 A16 2.09648 0.00000 0.00000 0.00015 0.00016 2.09664 A17 2.06797 -0.00027 0.00000 -0.00325 -0.00325 2.06473 A18 2.10334 0.00027 0.00000 0.00468 0.00467 2.10801 A19 2.09787 0.00000 0.00000 -0.00110 -0.00109 2.09677 A20 1.57343 0.00033 0.00000 0.00306 0.00306 1.57649 A21 1.49498 -0.00006 0.00000 0.00007 0.00007 1.49505 A22 1.98429 -0.00002 0.00000 0.00057 0.00057 1.98486 A23 2.11062 0.00007 0.00000 0.00022 0.00023 2.11085 A24 2.13000 -0.00030 0.00000 -0.00277 -0.00279 2.12721 A25 1.97635 0.00014 0.00000 0.00116 0.00116 1.97751 A26 1.13427 0.00004 0.00000 0.00024 0.00023 1.13450 A27 1.42519 0.00001 0.00000 -0.00168 -0.00168 1.42350 A28 1.56621 0.00023 0.00000 0.00688 0.00688 1.57309 A29 1.50166 -0.00006 0.00000 -0.00338 -0.00337 1.49829 A30 1.99126 0.00003 0.00000 -0.00614 -0.00618 1.98509 A31 2.11270 0.00004 0.00000 -0.00173 -0.00173 2.11097 A32 2.12290 -0.00020 0.00000 0.00353 0.00355 2.12646 A33 1.97960 0.00009 0.00000 -0.00128 -0.00130 1.97830 A34 1.12901 -0.00003 0.00000 0.00530 0.00527 1.13428 D1 1.56486 0.00012 0.00000 -0.00001 0.00000 1.56486 D2 -1.97675 0.00014 0.00000 0.00032 0.00033 -1.97642 D3 0.11790 -0.00002 0.00000 -0.00108 -0.00107 0.11683 D4 -2.71152 0.00006 0.00000 -0.00237 -0.00239 -2.71391 D5 0.00235 0.00007 0.00000 -0.00167 -0.00168 0.00067 D6 2.25006 0.00002 0.00000 -0.00522 -0.00523 2.24484 D7 0.00363 0.00007 0.00000 -0.00264 -0.00265 0.00099 D8 2.71750 0.00008 0.00000 -0.00194 -0.00194 2.71556 D9 -1.31797 0.00003 0.00000 -0.00549 -0.00549 -1.32345 D10 1.32756 0.00013 0.00000 0.00009 0.00008 1.32764 D11 -2.24175 0.00014 0.00000 0.00079 0.00079 -2.24097 D12 0.00596 0.00009 0.00000 -0.00276 -0.00276 0.00320 D13 -0.25549 0.00004 0.00000 0.00182 0.00182 -0.25367 D14 2.03123 -0.00002 0.00000 0.00297 0.00297 2.03419 D15 1.94167 -0.00012 0.00000 0.00004 0.00003 1.94170 D16 -2.22940 -0.00008 0.00000 0.00000 0.00000 -2.22940 D17 -0.24846 0.00004 0.00000 0.00136 0.00136 -0.24709 D18 1.98019 -0.00018 0.00000 -0.00234 -0.00236 1.97782 D19 -1.56222 -0.00016 0.00000 -0.00170 -0.00171 -1.56393 D20 -0.10513 -0.00006 0.00000 -0.00779 -0.00776 -0.11289 D21 -2.05430 0.00027 0.00000 0.01264 0.01265 -2.04166 D22 2.13472 0.00017 0.00000 0.01587 0.01588 2.15060 D23 0.22780 0.00009 0.00000 0.01706 0.01703 0.24484 D24 -1.95940 0.00018 0.00000 0.01108 0.01108 -1.94832 D25 2.20927 0.00016 0.00000 0.01323 0.01324 2.22251 D26 0.22092 0.00009 0.00000 0.01693 0.01693 0.23785 D27 0.00699 -0.00003 0.00000 -0.00624 -0.00624 0.00075 D28 -2.95592 -0.00007 0.00000 -0.00821 -0.00821 -2.96413 D29 2.97060 -0.00004 0.00000 -0.00418 -0.00420 2.96640 D30 0.00768 -0.00008 0.00000 -0.00615 -0.00616 0.00152 D31 -1.49395 0.00013 0.00000 0.00695 0.00696 -1.48699 D32 -2.97792 0.00001 0.00000 0.00504 0.00505 -2.97287 D33 0.57256 0.00024 0.00000 0.00888 0.00888 0.58144 D34 1.46663 0.00009 0.00000 0.00879 0.00879 1.47542 D35 -0.01733 -0.00003 0.00000 0.00688 0.00689 -0.01045 D36 -2.75004 0.00020 0.00000 0.01072 0.01071 -2.73933 D37 1.48505 0.00004 0.00000 0.00058 0.00056 1.48561 D38 2.97235 0.00010 0.00000 0.00088 0.00087 2.97322 D39 -0.58253 -0.00008 0.00000 0.00210 0.00209 -0.58044 D40 -1.47481 0.00003 0.00000 -0.00123 -0.00124 -1.47604 D41 0.01249 0.00009 0.00000 -0.00092 -0.00093 0.01156 D42 2.74080 -0.00010 0.00000 0.00030 0.00029 2.74110 D43 0.11260 -0.00001 0.00000 -0.00071 -0.00071 0.11189 D44 -0.28077 0.00000 0.00000 -0.00088 -0.00088 -0.28165 D45 -1.73991 -0.00025 0.00000 -0.00349 -0.00347 -1.74338 D46 -2.13328 -0.00024 0.00000 -0.00365 -0.00364 -2.13692 D47 1.78194 -0.00003 0.00000 0.00020 0.00020 1.78214 D48 1.38857 -0.00001 0.00000 0.00003 0.00004 1.38861 D49 -0.09988 -0.00006 0.00000 -0.00775 -0.00775 -0.10763 D50 1.74382 0.00014 0.00000 -0.00102 -0.00104 1.74278 D51 -1.78214 -0.00004 0.00000 -0.00009 -0.00010 -1.78225 Item Value Threshold Converged? Maximum Force 0.001667 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.025024 0.001800 NO RMS Displacement 0.006098 0.001200 NO Predicted change in Energy=-1.844140D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764269 0.486018 -3.371701 2 1 0 1.197712 -0.407064 -2.937950 3 1 0 -0.316992 0.469692 -3.430718 4 6 0 1.456481 1.681516 -3.365553 5 1 0 0.932475 2.627634 -3.418702 6 1 0 2.445080 1.745881 -2.927228 7 6 0 2.238848 -0.370728 -5.487065 8 6 0 2.941717 0.852400 -5.482838 9 1 0 2.813596 -1.296592 -5.480737 10 1 0 4.030984 0.822276 -5.474138 11 6 0 0.873903 -0.401849 -5.291412 12 1 0 0.354869 -1.339016 -5.139424 13 1 0 0.226299 0.395808 -5.641352 14 6 0 2.280216 2.046084 -5.281072 15 1 0 2.827689 2.965840 -5.122911 16 1 0 1.265033 2.204491 -5.631335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083332 0.000000 3 H 1.082994 1.818200 0.000000 4 C 1.381453 2.147551 2.148946 0.000000 5 H 2.148726 3.083969 2.493597 1.082842 0.000000 6 H 2.147077 2.488216 3.084024 1.083328 1.818518 7 C 2.717197 2.753774 3.386324 3.053623 3.869742 8 C 3.054900 3.332305 3.869993 2.715926 3.383662 9 H 3.438818 3.141354 4.137985 3.896779 4.815615 10 H 3.899325 3.996368 4.817134 3.436930 4.133388 11 C 2.117928 2.375639 2.374868 2.896332 3.562055 12 H 2.573559 2.534838 2.577305 3.672027 4.362204 13 H 2.334281 2.982722 2.277615 2.888885 3.227988 14 C 2.894408 3.560895 3.557290 2.116758 2.371293 15 H 3.670689 4.336746 4.356982 2.572549 2.571099 16 H 2.882684 3.752210 3.217926 2.333222 2.277145 6 7 8 9 10 6 H 0.000000 7 C 3.327962 0.000000 8 C 2.752472 1.410704 0.000000 9 H 3.989092 1.089770 2.152809 0.000000 10 H 3.139250 2.152946 1.089718 2.443702 0.000000 11 C 3.559594 1.379247 2.426034 2.144485 3.391022 12 H 4.333519 2.146581 3.407642 2.482666 4.277504 13 H 3.756615 2.159105 2.758097 3.095823 3.832162 14 C 2.378631 2.425927 1.379556 3.390846 2.144800 15 H 2.540810 3.407642 2.146899 4.277448 2.483172 16 H 2.985805 2.756970 2.159044 3.831228 3.096081 11 12 13 14 15 11 C 0.000000 12 H 1.082025 0.000000 13 H 1.085406 1.810546 0.000000 14 C 2.823154 3.896912 2.659283 0.000000 15 H 3.897050 4.964564 3.693383 1.081986 0.000000 16 H 2.657356 3.691452 2.085762 1.085529 1.811088 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 1.456419 -0.693450 -0.252118 2 1 0 1.290626 -1.249253 -1.167106 3 1 0 1.984278 -1.248383 0.513577 4 6 0 1.458070 0.687997 -0.255517 5 1 0 1.987988 1.245202 0.506885 6 1 0 1.292907 1.238953 -1.173541 7 6 0 -1.260547 -0.702248 -0.286442 8 6 0 -1.257619 0.708452 -0.285011 9 1 0 -1.848240 -1.216632 -1.046459 10 1 0 -1.843621 1.227063 -1.043385 11 6 0 -0.384988 -1.411341 0.509111 12 1 0 -0.275617 -2.482163 0.398850 13 1 0 -0.067899 -1.045099 1.480413 14 6 0 -0.377441 1.411802 0.511079 15 1 0 -0.263511 2.482384 0.403531 16 1 0 -0.060274 1.040649 1.480627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3946567 3.8649850 2.4540971 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 144.0253610385 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: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000200 0.000187 0.002657 Ang= 0.31 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) = 0.112860747951 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 0.000030828 0.000488881 0.000679747 2 1 0.000083021 0.000075188 -0.000020493 3 1 0.000147990 -0.000021500 -0.000239092 4 6 -0.000511685 -0.000406178 0.000621118 5 1 0.000055714 -0.000013405 -0.000146847 6 1 0.000008455 -0.000042716 -0.000093506 7 6 -0.000558701 -0.000782578 -0.000250148 8 6 0.000244548 0.001111492 -0.000131695 9 1 -0.000011769 -0.000053778 0.000112274 10 1 0.000035162 0.000042524 0.000097215 11 6 0.000057032 -0.000221548 -0.000483606 12 1 0.000006367 0.000050356 0.000099710 13 1 0.000100165 0.000114822 0.000113160 14 6 0.000332362 -0.000236415 -0.000493447 15 1 -0.000044979 -0.000035591 0.000080202 16 1 0.000025490 -0.000069554 0.000055407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001111492 RMS 0.000314023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000877663 RMS 0.000135642 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07216 0.00296 0.00646 0.00932 0.01091 Eigenvalues --- 0.01358 0.01471 0.01540 0.01775 0.01814 Eigenvalues --- 0.01955 0.02088 0.02410 0.02877 0.03149 Eigenvalues --- 0.03433 0.04341 0.04646 0.04898 0.06021 Eigenvalues --- 0.06284 0.06519 0.07762 0.08329 0.09778 Eigenvalues --- 0.09962 0.10391 0.12841 0.20574 0.21131 Eigenvalues --- 0.23378 0.24667 0.25212 0.25839 0.26626 Eigenvalues --- 0.27581 0.27681 0.28181 0.37567 0.48731 Eigenvalues --- 0.53574 0.67084 Eigenvectors required to have negative eigenvalues: R4 R9 R10 A3 R5 1 0.23104 0.22033 0.21950 -0.20549 0.20512 D8 A6 A12 D39 D4 1 0.20487 0.18925 -0.18696 0.18646 -0.18179 RFO step: Lambda0=8.059122227D-06 Lambda=-9.42428619D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00222519 RMS(Int)= 0.00000444 Iteration 2 RMS(Cart)= 0.00000407 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04720 -0.00007 0.00000 -0.00030 -0.00029 2.04691 R2 2.04656 -0.00016 0.00000 -0.00041 -0.00041 2.04615 R3 2.61057 -0.00050 0.00000 0.00054 0.00054 2.61111 R4 4.41115 0.00017 0.00000 -0.00119 -0.00119 4.40997 R5 4.48931 0.00025 0.00000 0.00261 0.00261 4.49192 R6 4.30407 -0.00003 0.00000 -0.00469 -0.00469 4.29938 R7 2.04627 -0.00003 0.00000 -0.00003 -0.00003 2.04624 R8 2.04719 -0.00004 0.00000 0.00002 0.00002 2.04722 R9 4.40915 0.00017 0.00000 -0.00050 -0.00050 4.40865 R10 4.49496 0.00022 0.00000 -0.00255 -0.00254 4.49242 R11 2.66584 0.00088 0.00000 0.00089 0.00089 2.66674 R12 2.05937 0.00004 0.00000 -0.00013 -0.00013 2.05923 R13 2.60640 -0.00013 0.00000 0.00112 0.00112 2.60752 R14 2.05927 0.00003 0.00000 -0.00004 -0.00004 2.05923 R15 2.60698 -0.00039 0.00000 0.00034 0.00034 2.60732 R16 2.04473 -0.00003 0.00000 -0.00020 -0.00020 2.04453 R17 2.05112 -0.00002 0.00000 0.00018 0.00017 2.05129 R18 2.04466 -0.00004 0.00000 -0.00010 -0.00010 2.04455 R19 2.05135 -0.00004 0.00000 0.00011 0.00011 2.05146 A1 1.99199 0.00001 0.00000 0.00110 0.00110 1.99310 A2 2.10732 0.00007 0.00000 -0.00073 -0.00073 2.10660 A3 2.03717 -0.00008 0.00000 0.00500 0.00500 2.04217 A4 2.11013 -0.00002 0.00000 -0.00047 -0.00047 2.10966 A5 1.72465 -0.00001 0.00000 -0.00286 -0.00286 1.72179 A6 1.10068 0.00011 0.00000 -0.00395 -0.00395 1.09673 A7 2.10997 -0.00001 0.00000 0.00006 0.00006 2.11003 A8 2.10654 0.00008 0.00000 -0.00061 -0.00061 2.10593 A9 1.71988 0.00004 0.00000 0.00115 0.00115 1.72103 A10 1.99276 -0.00001 0.00000 0.00054 0.00054 1.99330 A11 1.28365 -0.00003 0.00000 -0.00166 -0.00166 1.28200 A12 2.04258 -0.00015 0.00000 0.00042 0.00042 2.04300 A13 1.09714 0.00016 0.00000 -0.00079 -0.00079 1.09634 A14 2.06444 0.00011 0.00000 0.00107 0.00107 2.06551 A15 2.10856 -0.00014 0.00000 -0.00153 -0.00154 2.10702 A16 2.09664 0.00001 0.00000 -0.00003 -0.00003 2.09660 A17 2.06473 0.00010 0.00000 0.00073 0.00073 2.06546 A18 2.10801 -0.00010 0.00000 -0.00102 -0.00103 2.10698 A19 2.09677 -0.00001 0.00000 -0.00014 -0.00014 2.09663 A20 1.57649 0.00010 0.00000 0.00088 0.00088 1.57737 A21 1.49505 -0.00001 0.00000 -0.00141 -0.00141 1.49364 A22 1.98486 -0.00016 0.00000 0.00217 0.00216 1.98702 A23 2.11085 -0.00001 0.00000 0.00015 0.00015 2.11100 A24 2.12721 -0.00001 0.00000 -0.00202 -0.00202 2.12519 A25 1.97751 0.00004 0.00000 0.00127 0.00127 1.97877 A26 1.13450 0.00015 0.00000 -0.00230 -0.00230 1.13220 A27 1.42350 0.00008 0.00000 -0.00349 -0.00350 1.42000 A28 1.57309 0.00012 0.00000 0.00282 0.00282 1.57591 A29 1.49829 -0.00002 0.00000 -0.00301 -0.00301 1.49528 A30 1.98509 -0.00018 0.00000 0.00165 0.00165 1.98674 A31 2.11097 -0.00001 0.00000 0.00008 0.00008 2.11106 A32 2.12646 0.00002 0.00000 -0.00104 -0.00105 2.12541 A33 1.97830 0.00001 0.00000 0.00031 0.00031 1.97861 A34 1.13428 0.00018 0.00000 -0.00169 -0.00169 1.13260 D1 1.56486 -0.00015 0.00000 -0.00144 -0.00144 1.56342 D2 -1.97642 -0.00001 0.00000 -0.00175 -0.00175 -1.97818 D3 0.11683 -0.00003 0.00000 -0.00179 -0.00180 0.11504 D4 -2.71391 -0.00012 0.00000 0.00014 0.00014 -2.71376 D5 0.00067 0.00001 0.00000 0.00025 0.00025 0.00092 D6 2.24484 -0.00011 0.00000 0.00141 0.00141 2.24625 D7 0.00099 0.00003 0.00000 0.00016 0.00016 0.00115 D8 2.71556 0.00017 0.00000 0.00026 0.00026 2.71583 D9 -1.32345 0.00005 0.00000 0.00143 0.00143 -1.32203 D10 1.32764 -0.00005 0.00000 -0.00356 -0.00356 1.32408 D11 -2.24097 0.00008 0.00000 -0.00346 -0.00346 -2.24442 D12 0.00320 -0.00004 0.00000 -0.00229 -0.00229 0.00091 D13 -0.25367 0.00005 0.00000 0.00408 0.00408 -0.24960 D14 2.03419 0.00009 0.00000 0.00406 0.00406 2.03825 D15 1.94170 0.00005 0.00000 0.00321 0.00321 1.94491 D16 -2.22940 0.00003 0.00000 0.00334 0.00334 -2.22606 D17 -0.24709 0.00006 0.00000 0.00434 0.00434 -0.24276 D18 1.97782 -0.00001 0.00000 0.00060 0.00060 1.97842 D19 -1.56393 0.00012 0.00000 0.00061 0.00061 -1.56332 D20 -0.11289 0.00002 0.00000 -0.00095 -0.00095 -0.11384 D21 -2.04166 -0.00005 0.00000 0.00162 0.00162 -2.04003 D22 2.15060 -0.00003 0.00000 0.00186 0.00186 2.15246 D23 0.24484 -0.00002 0.00000 0.00203 0.00203 0.24687 D24 -1.94832 -0.00005 0.00000 0.00126 0.00125 -1.94706 D25 2.22251 -0.00003 0.00000 0.00128 0.00129 2.22379 D26 0.23785 -0.00002 0.00000 0.00211 0.00211 0.23996 D27 0.00075 0.00000 0.00000 -0.00119 -0.00119 -0.00044 D28 -2.96413 0.00008 0.00000 0.00156 0.00156 -2.96257 D29 2.96640 -0.00010 0.00000 -0.00436 -0.00436 2.96204 D30 0.00152 -0.00002 0.00000 -0.00160 -0.00160 -0.00009 D31 -1.48699 0.00011 0.00000 0.00148 0.00148 -1.48551 D32 -2.97287 0.00005 0.00000 0.00261 0.00261 -2.97026 D33 0.58144 -0.00002 0.00000 0.00406 0.00406 0.58550 D34 1.47542 0.00002 0.00000 -0.00164 -0.00164 1.47379 D35 -0.01045 -0.00004 0.00000 -0.00051 -0.00051 -0.01096 D36 -2.73933 -0.00011 0.00000 0.00095 0.00095 -2.73838 D37 1.48561 -0.00010 0.00000 -0.00002 -0.00002 1.48558 D38 2.97322 -0.00005 0.00000 -0.00185 -0.00185 2.97137 D39 -0.58044 0.00002 0.00000 -0.00369 -0.00368 -0.58412 D40 -1.47604 -0.00003 0.00000 0.00269 0.00269 -1.47335 D41 0.01156 0.00002 0.00000 0.00087 0.00087 0.01243 D42 2.74110 0.00009 0.00000 -0.00097 -0.00097 2.74013 D43 0.11189 -0.00004 0.00000 -0.00202 -0.00202 0.10987 D44 -0.28165 -0.00001 0.00000 -0.00358 -0.00358 -0.28522 D45 -1.74338 -0.00004 0.00000 -0.00359 -0.00359 -1.74697 D46 -2.13692 -0.00001 0.00000 -0.00514 -0.00514 -2.14206 D47 1.78214 -0.00010 0.00000 -0.00206 -0.00206 1.78008 D48 1.38861 -0.00007 0.00000 -0.00361 -0.00362 1.38499 D49 -0.10763 0.00002 0.00000 -0.00099 -0.00100 -0.10863 D50 1.74278 0.00005 0.00000 0.00339 0.00339 1.74617 D51 -1.78225 0.00012 0.00000 0.00166 0.00166 -1.78059 Item Value Threshold Converged? Maximum Force 0.000878 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.007098 0.001800 NO RMS Displacement 0.002227 0.001200 NO Predicted change in Energy=-6.819776D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765758 0.484414 -3.371898 2 1 0 1.200798 -0.406473 -2.935629 3 1 0 -0.315157 0.466366 -3.432730 4 6 0 1.455759 1.681526 -3.366801 5 1 0 0.930049 2.626533 -3.422458 6 1 0 2.443565 1.747949 -2.926968 7 6 0 2.238532 -0.371155 -5.488890 8 6 0 2.942226 0.852042 -5.483798 9 1 0 2.811801 -1.297854 -5.482650 10 1 0 4.031466 0.822188 -5.473404 11 6 0 0.873406 -0.399926 -5.289985 12 1 0 0.353123 -1.335958 -5.136039 13 1 0 0.227813 0.398973 -5.641094 14 6 0 2.280151 2.045255 -5.279921 15 1 0 2.827138 2.964801 -5.119253 16 1 0 1.265754 2.203710 -5.632616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083176 0.000000 3 H 1.082776 1.818537 0.000000 4 C 1.381739 2.147244 2.148745 0.000000 5 H 2.149005 3.083737 2.493385 1.082824 0.000000 6 H 2.146979 2.487184 3.083634 1.083340 1.818832 7 C 2.717116 2.756317 3.383868 3.054423 3.868902 8 C 3.054878 3.333107 3.868613 2.716488 3.383312 9 H 3.437738 3.142802 4.134309 3.897740 4.815204 10 H 3.898111 3.995322 4.814987 3.436642 4.132896 11 C 2.114877 2.377020 2.369080 2.893133 3.556729 12 H 2.568310 2.534620 2.568312 3.667590 4.355518 13 H 2.333653 2.985798 2.275133 2.885343 3.221414 14 C 2.893123 3.559730 3.555366 2.114699 2.368718 15 H 3.668086 4.333438 4.354372 2.568767 2.567583 16 H 2.883890 3.753801 3.218252 2.332959 2.275143 6 7 8 9 10 6 H 0.000000 7 C 3.331079 0.000000 8 C 2.754758 1.411177 0.000000 9 H 3.992997 1.089700 2.153849 0.000000 10 H 3.140510 2.153815 1.089699 2.445863 0.000000 11 C 3.558457 1.379841 2.425903 2.144940 3.391246 12 H 4.331331 2.147119 3.407599 2.483282 4.278039 13 H 3.754434 2.158531 2.756456 3.095370 3.830797 14 C 2.377284 2.425786 1.379735 3.391184 2.144863 15 H 2.536527 3.407593 2.147065 4.278144 2.483268 16 H 2.985881 2.756245 2.158636 3.830627 3.095661 11 12 13 14 15 11 C 0.000000 12 H 1.081919 0.000000 13 H 1.085498 1.811289 0.000000 14 C 2.820983 3.894450 2.655707 0.000000 15 H 3.894561 4.961608 3.689482 1.081931 0.000000 16 H 2.655232 3.689002 2.081939 1.085588 1.811276 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 1.457114 -0.689924 -0.253673 2 1 0 1.294627 -1.243586 -1.170367 3 1 0 1.984438 -1.244612 0.512261 4 6 0 1.455730 0.691815 -0.254437 5 1 0 1.982724 1.248772 0.510143 6 1 0 1.291204 1.243595 -1.172094 7 6 0 -1.259770 -0.706261 -0.285145 8 6 0 -1.260555 0.704916 -0.284940 9 1 0 -1.845585 -1.223845 -1.044338 10 1 0 -1.846629 1.222018 -1.044260 11 6 0 -0.378802 -1.410837 0.509480 12 1 0 -0.263865 -2.480989 0.399421 13 1 0 -0.064311 -1.041520 1.480565 14 6 0 -0.380491 1.410145 0.509922 15 1 0 -0.267413 2.480618 0.400947 16 1 0 -0.064545 1.040419 1.480480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3983013 3.8665542 2.4555303 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 144.0451650471 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: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000100 -0.000163 -0.001409 Ang= 0.16 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) = 0.112860434407 A.U. after 13 cycles NFock= 12 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 -0.000054423 0.000090207 -0.000073524 2 1 0.000068387 -0.000013773 0.000029030 3 1 -0.000037851 -0.000011230 0.000027479 4 6 0.000001795 -0.000016583 0.000031281 5 1 0.000004278 -0.000005939 0.000013469 6 1 -0.000017007 -0.000008081 0.000018477 7 6 -0.000051845 0.000023078 0.000016969 8 6 -0.000027523 -0.000057172 -0.000002971 9 1 0.000008833 0.000024207 0.000014456 10 1 -0.000010740 -0.000017298 -0.000020718 11 6 0.000126947 -0.000007513 -0.000027852 12 1 -0.000009261 -0.000007082 -0.000038767 13 1 -0.000004384 0.000027312 0.000040078 14 6 -0.000018051 -0.000010508 -0.000019239 15 1 -0.000003593 0.000003131 -0.000007659 16 1 0.000024439 -0.000012755 -0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126947 RMS 0.000034935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089795 RMS 0.000018765 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07901 0.00230 0.00694 0.00996 0.01126 Eigenvalues --- 0.01424 0.01478 0.01555 0.01799 0.01815 Eigenvalues --- 0.01958 0.02100 0.02399 0.02930 0.03156 Eigenvalues --- 0.03433 0.04290 0.04646 0.04903 0.05948 Eigenvalues --- 0.06198 0.06437 0.07743 0.08343 0.09788 Eigenvalues --- 0.09955 0.10372 0.12835 0.20562 0.21127 Eigenvalues --- 0.23368 0.24664 0.25228 0.25858 0.26629 Eigenvalues --- 0.27584 0.27683 0.28184 0.38240 0.48751 Eigenvalues --- 0.53802 0.67183 Eigenvectors required to have negative eigenvalues: D8 A3 R9 A12 R4 1 0.22537 -0.20616 0.20593 -0.20117 0.19776 D6 A6 D39 A22 D4 1 -0.19532 0.19463 0.19371 -0.18982 -0.18973 RFO step: Lambda0=5.243217742D-09 Lambda=-5.22640464D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070028 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04691 0.00005 0.00000 0.00020 0.00020 2.04711 R2 2.04615 0.00003 0.00000 0.00002 0.00002 2.04617 R3 2.61111 -0.00004 0.00000 -0.00007 -0.00007 2.61104 R4 4.40997 -0.00002 0.00000 -0.00125 -0.00125 4.40871 R5 4.49192 0.00002 0.00000 0.00070 0.00070 4.49261 R6 4.29938 0.00001 0.00000 0.00068 0.00068 4.30006 R7 2.04624 -0.00001 0.00000 -0.00004 -0.00004 2.04620 R8 2.04722 -0.00002 0.00000 -0.00011 -0.00011 2.04711 R9 4.40865 0.00000 0.00000 -0.00029 -0.00029 4.40836 R10 4.49242 0.00003 0.00000 -0.00064 -0.00064 4.49178 R11 2.66674 -0.00009 0.00000 -0.00021 -0.00021 2.66653 R12 2.05923 -0.00002 0.00000 -0.00006 -0.00006 2.05918 R13 2.60752 -0.00009 0.00000 -0.00022 -0.00022 2.60730 R14 2.05923 -0.00001 0.00000 -0.00005 -0.00005 2.05918 R15 2.60732 0.00000 0.00000 0.00001 0.00001 2.60733 R16 2.04453 0.00001 0.00000 0.00002 0.00002 2.04455 R17 2.05129 0.00003 0.00000 0.00014 0.00014 2.05143 R18 2.04455 0.00000 0.00000 0.00000 0.00000 2.04455 R19 2.05146 -0.00002 0.00000 -0.00013 -0.00013 2.05133 A1 1.99310 0.00000 0.00000 0.00019 0.00019 1.99329 A2 2.10660 -0.00003 0.00000 -0.00093 -0.00093 2.10566 A3 2.04217 0.00000 0.00000 0.00049 0.00049 2.04267 A4 2.10966 0.00003 0.00000 0.00047 0.00047 2.11013 A5 1.72179 0.00001 0.00000 -0.00026 -0.00026 1.72153 A6 1.09673 0.00000 0.00000 -0.00011 -0.00011 1.09662 A7 2.11003 0.00000 0.00000 0.00007 0.00007 2.11010 A8 2.10593 0.00000 0.00000 -0.00001 -0.00001 2.10591 A9 1.72103 -0.00002 0.00000 0.00002 0.00002 1.72104 A10 1.99330 -0.00001 0.00000 -0.00008 -0.00008 1.99322 A11 1.28200 0.00002 0.00000 0.00046 0.00046 1.28246 A12 2.04300 0.00000 0.00000 -0.00035 -0.00035 2.04265 A13 1.09634 0.00000 0.00000 0.00024 0.00024 1.09659 A14 2.06551 -0.00002 0.00000 -0.00012 -0.00012 2.06539 A15 2.10702 0.00001 0.00000 -0.00013 -0.00013 2.10689 A16 2.09660 0.00002 0.00000 0.00028 0.00028 2.09689 A17 2.06546 -0.00002 0.00000 -0.00013 -0.00013 2.06533 A18 2.10698 0.00000 0.00000 0.00004 0.00004 2.10702 A19 2.09663 0.00002 0.00000 0.00018 0.00018 2.09682 A20 1.57737 0.00001 0.00000 -0.00091 -0.00091 1.57646 A21 1.49364 0.00002 0.00000 0.00176 0.00176 1.49540 A22 1.98702 -0.00002 0.00000 -0.00073 -0.00073 1.98629 A23 2.11100 -0.00001 0.00000 0.00009 0.00009 2.11109 A24 2.12519 0.00001 0.00000 0.00031 0.00031 2.12550 A25 1.97877 0.00000 0.00000 -0.00040 -0.00040 1.97838 A26 1.13220 0.00002 0.00000 0.00073 0.00073 1.13293 A27 1.42000 0.00002 0.00000 0.00025 0.00024 1.42025 A28 1.57591 0.00001 0.00000 0.00059 0.00059 1.57650 A29 1.49528 0.00000 0.00000 -0.00037 -0.00037 1.49491 A30 1.98674 -0.00001 0.00000 -0.00010 -0.00010 1.98663 A31 2.11106 0.00000 0.00000 0.00006 0.00006 2.11112 A32 2.12541 0.00000 0.00000 -0.00018 -0.00018 2.12523 A33 1.97861 0.00000 0.00000 0.00006 0.00006 1.97867 A34 1.13260 0.00001 0.00000 0.00009 0.00009 1.13269 D1 1.56342 0.00001 0.00000 0.00052 0.00052 1.56394 D2 -1.97818 0.00001 0.00000 -0.00004 -0.00004 -1.97822 D3 0.11504 0.00000 0.00000 -0.00082 -0.00082 0.11422 D4 -2.71376 0.00000 0.00000 -0.00055 -0.00055 -2.71431 D5 0.00092 0.00000 0.00000 -0.00064 -0.00064 0.00028 D6 2.24625 -0.00001 0.00000 -0.00110 -0.00110 2.24515 D7 0.00115 -0.00001 0.00000 -0.00124 -0.00124 -0.00010 D8 2.71583 -0.00001 0.00000 -0.00133 -0.00133 2.71449 D9 -1.32203 -0.00002 0.00000 -0.00179 -0.00179 -1.32382 D10 1.32408 0.00001 0.00000 -0.00036 -0.00036 1.32373 D11 -2.24442 0.00001 0.00000 -0.00045 -0.00045 -2.24487 D12 0.00091 0.00000 0.00000 -0.00091 -0.00091 0.00000 D13 -0.24960 0.00001 0.00000 0.00188 0.00188 -0.24771 D14 2.03825 -0.00002 0.00000 0.00078 0.00078 2.03904 D15 1.94491 0.00003 0.00000 0.00160 0.00160 1.94652 D16 -2.22606 0.00001 0.00000 0.00171 0.00171 -2.22435 D17 -0.24276 0.00001 0.00000 0.00198 0.00198 -0.24077 D18 1.97842 -0.00002 0.00000 -0.00056 -0.00056 1.97786 D19 -1.56332 -0.00002 0.00000 -0.00062 -0.00062 -1.56394 D20 -0.11384 0.00000 0.00000 -0.00024 -0.00024 -0.11408 D21 -2.04003 0.00001 0.00000 0.00075 0.00075 -2.03928 D22 2.15246 0.00000 0.00000 0.00069 0.00069 2.15314 D23 0.24687 0.00000 0.00000 0.00053 0.00053 0.24739 D24 -1.94706 0.00000 0.00000 0.00046 0.00046 -1.94661 D25 2.22379 0.00000 0.00000 0.00043 0.00043 2.22423 D26 0.23996 0.00000 0.00000 0.00054 0.00054 0.24050 D27 -0.00044 0.00001 0.00000 0.00023 0.00023 -0.00021 D28 -2.96257 0.00000 0.00000 -0.00038 -0.00038 -2.96295 D29 2.96204 0.00002 0.00000 0.00048 0.00048 2.96252 D30 -0.00009 0.00000 0.00000 -0.00014 -0.00014 -0.00022 D31 -1.48551 0.00000 0.00000 0.00038 0.00038 -1.48513 D32 -2.97026 -0.00003 0.00000 -0.00112 -0.00112 -2.97138 D33 0.58550 -0.00002 0.00000 -0.00105 -0.00105 0.58445 D34 1.47379 0.00001 0.00000 0.00059 0.00059 1.47438 D35 -0.01096 -0.00002 0.00000 -0.00091 -0.00091 -0.01187 D36 -2.73838 -0.00001 0.00000 -0.00084 -0.00084 -2.73922 D37 1.48558 0.00000 0.00000 0.00028 0.00028 1.48586 D38 2.97137 0.00001 0.00000 0.00020 0.00020 2.97157 D39 -0.58412 0.00000 0.00000 0.00005 0.00005 -0.58407 D40 -1.47335 -0.00001 0.00000 -0.00031 -0.00031 -1.47366 D41 0.01243 0.00000 0.00000 -0.00039 -0.00039 0.01204 D42 2.74013 -0.00001 0.00000 -0.00054 -0.00054 2.73959 D43 0.10987 0.00000 0.00000 -0.00088 -0.00088 0.10898 D44 -0.28522 -0.00001 0.00000 -0.00129 -0.00129 -0.28651 D45 -1.74697 0.00000 0.00000 0.00070 0.00070 -1.74627 D46 -2.14206 -0.00001 0.00000 0.00030 0.00030 -2.14176 D47 1.78008 0.00001 0.00000 0.00068 0.00068 1.78076 D48 1.38499 0.00000 0.00000 0.00027 0.00027 1.38526 D49 -0.10863 0.00000 0.00000 -0.00025 -0.00025 -0.10888 D50 1.74617 0.00001 0.00000 0.00035 0.00035 1.74652 D51 -1.78059 0.00000 0.00000 0.00021 0.00021 -1.78038 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003299 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-2.586808D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765930 0.484532 -3.371933 2 1 0 1.202544 -0.405770 -2.935778 3 1 0 -0.315040 0.465378 -3.431651 4 6 0 1.455215 1.682015 -3.366838 5 1 0 0.929031 2.626729 -3.422548 6 1 0 2.442872 1.749030 -2.926903 7 6 0 2.238452 -0.371388 -5.488902 8 6 0 2.942268 0.851612 -5.483507 9 1 0 2.811679 -1.298079 -5.482917 10 1 0 4.031477 0.821460 -5.473365 11 6 0 0.873399 -0.399805 -5.290263 12 1 0 0.352591 -1.335757 -5.137538 13 1 0 0.227890 0.399667 -5.640447 14 6 0 2.280345 2.044937 -5.279752 15 1 0 2.827397 2.964436 -5.119036 16 1 0 1.266133 2.203394 -5.632757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083283 0.000000 3 H 1.082787 1.818749 0.000000 4 C 1.381703 2.146742 2.149002 0.000000 5 H 2.148993 3.083473 2.493840 1.082801 0.000000 6 H 2.146891 2.486294 3.083604 1.083282 1.818718 7 C 2.717072 2.755491 3.384195 3.055009 3.869511 8 C 3.054495 3.331452 3.869023 2.716833 3.384038 9 H 3.437884 3.142205 4.134470 3.898557 4.815974 10 H 3.897863 3.993533 4.815350 3.437316 4.134008 11 C 2.115087 2.377388 2.369676 2.893449 3.556876 12 H 2.569371 2.536739 2.569021 3.668529 4.356005 13 H 2.332991 2.985618 2.275493 2.884448 3.220323 14 C 2.892765 3.558348 3.556193 2.114662 2.369334 15 H 3.667688 4.331864 4.355165 2.568596 2.568250 16 H 2.883751 3.753063 3.219577 2.332805 2.275495 6 7 8 9 10 6 H 0.000000 7 C 3.331936 0.000000 8 C 2.755173 1.411069 0.000000 9 H 3.994258 1.089670 2.153653 0.000000 10 H 3.141420 2.153617 1.089674 2.445494 0.000000 11 C 3.558961 1.379723 2.425614 2.144980 3.390939 12 H 4.332677 2.147076 3.407448 2.483510 4.277916 13 H 3.753697 2.158669 2.756217 3.095662 3.830548 14 C 2.376947 2.425722 1.379740 3.391068 2.144958 15 H 2.535846 3.407547 2.147105 4.278047 2.483487 16 H 2.985433 2.756012 2.158476 3.830336 3.095525 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 H 1.085572 1.811123 0.000000 14 C 2.820704 3.894297 2.655105 0.000000 15 H 3.894296 4.961518 3.688813 1.081931 0.000000 16 H 2.654842 3.688549 2.081211 1.085517 1.811253 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 1.454851 -0.694148 -0.254026 2 1 0 1.289771 -1.245896 -1.171536 3 1 0 1.981143 -1.251536 0.510672 4 6 0 1.458213 0.687551 -0.253980 5 1 0 1.987156 1.242296 0.510832 6 1 0 1.295592 1.240391 -1.171271 7 6 0 -1.262031 -0.702551 -0.285075 8 6 0 -1.258361 0.708513 -0.285040 9 1 0 -1.849725 -1.218247 -1.044057 10 1 0 -1.843228 1.227238 -1.044147 11 6 0 -0.383255 -1.409592 0.509582 12 1 0 -0.272284 -2.480275 0.400513 13 1 0 -0.066626 -1.040829 1.480265 14 6 0 -0.376157 1.411102 0.509797 15 1 0 -0.259812 2.481228 0.400848 16 1 0 -0.061547 1.040376 1.480327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989916 3.8660932 2.4555078 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 144.0460597848 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: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_J.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000041 -0.000025 0.001524 Ang= -0.17 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) = 0.112860217948 A.U. after 12 cycles NFock= 11 Conv=0.49D-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 -0.000011899 0.000016312 0.000059728 2 1 0.000004584 -0.000029474 -0.000001553 3 1 0.000000042 -0.000007254 -0.000016879 4 6 -0.000030360 0.000003113 -0.000004432 5 1 0.000000814 0.000004405 -0.000004464 6 1 0.000016580 -0.000006013 0.000024497 7 6 -0.000049750 -0.000033974 -0.000000866 8 6 0.000049628 0.000059627 -0.000023514 9 1 -0.000001583 -0.000006655 0.000012025 10 1 0.000007030 0.000004937 0.000003453 11 6 -0.000023548 -0.000016314 -0.000039458 12 1 0.000002890 0.000000274 0.000009755 13 1 0.000029039 0.000006685 0.000017068 14 6 0.000025390 -0.000000301 -0.000021556 15 1 -0.000000872 0.000000965 -0.000009648 16 1 -0.000017986 0.000003668 -0.000004157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059728 RMS 0.000021797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071915 RMS 0.000010839 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08168 0.00130 0.00731 0.00987 0.01055 Eigenvalues --- 0.01463 0.01494 0.01597 0.01805 0.01832 Eigenvalues --- 0.01929 0.02130 0.02393 0.02965 0.03139 Eigenvalues --- 0.03456 0.04290 0.04706 0.04960 0.05968 Eigenvalues --- 0.06163 0.06424 0.07758 0.08359 0.09799 Eigenvalues --- 0.09958 0.10355 0.12839 0.20574 0.21126 Eigenvalues --- 0.23362 0.24667 0.25239 0.25869 0.26644 Eigenvalues --- 0.27587 0.27686 0.28193 0.38587 0.48766 Eigenvalues --- 0.53960 0.67359 Eigenvectors required to have negative eigenvalues: D8 R9 D6 A12 A22 1 0.21703 0.20981 -0.20593 -0.20590 -0.20178 R5 A26 A3 D4 A13 1 0.20055 0.20009 -0.19661 -0.19241 0.19225 RFO step: Lambda0=2.370808661D-08 Lambda=-1.19206432D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042823 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04711 0.00002 0.00000 0.00012 0.00012 2.04723 R2 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R3 2.61104 0.00001 0.00000 0.00012 0.00012 2.61116 R4 4.40871 0.00000 0.00000 -0.00032 -0.00032 4.40840 R5 4.49261 0.00002 0.00000 0.00030 0.00030 4.49291 R6 4.30006 0.00000 0.00000 0.00021 0.00021 4.30026 R7 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R8 2.04711 0.00002 0.00000 0.00009 0.00009 2.04720 R9 4.40836 0.00001 0.00000 -0.00036 -0.00036 4.40800 R10 4.49178 0.00003 0.00000 -0.00011 -0.00011 4.49167 R11 2.66653 0.00007 0.00000 0.00011 0.00011 2.66664 R12 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R13 2.60730 0.00000 0.00000 0.00010 0.00011 2.60740 R14 2.05918 0.00001 0.00000 -0.00001 -0.00001 2.05918 R15 2.60733 0.00000 0.00000 0.00003 0.00003 2.60736 R16 2.04455 0.00000 0.00000 -0.00003 -0.00003 2.04452 R17 2.05143 -0.00001 0.00000 -0.00003 -0.00003 2.05140 R18 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R19 2.05133 0.00002 0.00000 0.00006 0.00006 2.05139 A1 1.99329 -0.00001 0.00000 -0.00003 -0.00003 1.99327 A2 2.10566 0.00002 0.00000 0.00009 0.00009 2.10575 A3 2.04267 -0.00001 0.00000 0.00058 0.00058 2.04325 A4 2.11013 0.00000 0.00000 0.00003 0.00003 2.11016 A5 1.72153 -0.00001 0.00000 -0.00092 -0.00092 1.72060 A6 1.09662 0.00000 0.00000 -0.00042 -0.00042 1.09620 A7 2.11010 0.00000 0.00000 0.00000 0.00000 2.11009 A8 2.10591 0.00000 0.00000 -0.00014 -0.00014 2.10577 A9 1.72104 0.00001 0.00000 0.00055 0.00055 1.72159 A10 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 A11 1.28246 0.00000 0.00000 -0.00017 -0.00017 1.28229 A12 2.04265 -0.00001 0.00000 -0.00014 -0.00014 2.04251 A13 1.09659 0.00001 0.00000 0.00010 0.00010 1.09669 A14 2.06539 0.00000 0.00000 0.00008 0.00008 2.06547 A15 2.10689 0.00001 0.00000 -0.00005 -0.00005 2.10684 A16 2.09689 -0.00001 0.00000 -0.00004 -0.00004 2.09685 A17 2.06533 0.00002 0.00000 0.00014 0.00014 2.06547 A18 2.10702 -0.00002 0.00000 -0.00020 -0.00020 2.10682 A19 2.09682 0.00000 0.00000 0.00005 0.00005 2.09687 A20 1.57646 0.00001 0.00000 -0.00024 -0.00024 1.57622 A21 1.49540 -0.00001 0.00000 0.00002 0.00002 1.49542 A22 1.98629 0.00000 0.00000 0.00024 0.00024 1.98653 A23 2.11109 0.00000 0.00000 0.00010 0.00010 2.11120 A24 2.12550 -0.00001 0.00000 -0.00043 -0.00043 2.12507 A25 1.97838 0.00001 0.00000 0.00035 0.00035 1.97872 A26 1.13293 0.00001 0.00000 -0.00015 -0.00015 1.13278 A27 1.42025 0.00000 0.00000 -0.00055 -0.00055 1.41970 A28 1.57650 0.00001 0.00000 0.00030 0.00030 1.57680 A29 1.49491 0.00001 0.00000 0.00023 0.00023 1.49514 A30 1.98663 -0.00001 0.00000 -0.00028 -0.00028 1.98635 A31 2.11112 0.00000 0.00000 -0.00005 -0.00005 2.11107 A32 2.12523 0.00000 0.00000 0.00005 0.00005 2.12528 A33 1.97867 0.00000 0.00000 -0.00011 -0.00011 1.97856 A34 1.13269 0.00001 0.00000 0.00021 0.00021 1.13290 D1 1.56394 -0.00001 0.00000 -0.00004 -0.00004 1.56390 D2 -1.97822 0.00001 0.00000 0.00019 0.00019 -1.97803 D3 0.11422 0.00000 0.00000 -0.00054 -0.00054 0.11368 D4 -2.71431 -0.00001 0.00000 -0.00027 -0.00027 -2.71458 D5 0.00028 -0.00001 0.00000 -0.00058 -0.00058 -0.00030 D6 2.24515 -0.00001 0.00000 -0.00039 -0.00039 2.24476 D7 -0.00010 0.00001 0.00000 -0.00004 -0.00004 -0.00013 D8 2.71449 0.00001 0.00000 -0.00035 -0.00035 2.71415 D9 -1.32382 0.00001 0.00000 -0.00016 -0.00016 -1.32398 D10 1.32373 0.00000 0.00000 -0.00029 -0.00029 1.32343 D11 -2.24487 0.00000 0.00000 -0.00060 -0.00060 -2.24547 D12 0.00000 0.00000 0.00000 -0.00041 -0.00041 -0.00041 D13 -0.24771 0.00000 0.00000 0.00120 0.00120 -0.24651 D14 2.03904 0.00001 0.00000 0.00094 0.00094 2.03997 D15 1.94652 0.00000 0.00000 0.00067 0.00067 1.94719 D16 -2.22435 0.00000 0.00000 0.00079 0.00079 -2.22356 D17 -0.24077 0.00000 0.00000 0.00121 0.00121 -0.23957 D18 1.97786 0.00000 0.00000 0.00026 0.00026 1.97812 D19 -1.56394 0.00001 0.00000 -0.00004 -0.00004 -1.56398 D20 -0.11408 0.00000 0.00000 -0.00028 -0.00028 -0.11436 D21 -2.03928 0.00000 0.00000 0.00043 0.00043 -2.03885 D22 2.15314 0.00000 0.00000 0.00057 0.00057 2.15372 D23 0.24739 0.00000 0.00000 0.00059 0.00059 0.24798 D24 -1.94661 0.00000 0.00000 0.00042 0.00042 -1.94619 D25 2.22423 0.00000 0.00000 0.00050 0.00050 2.22473 D26 0.24050 0.00000 0.00000 0.00056 0.00056 0.24106 D27 -0.00021 0.00000 0.00000 0.00005 0.00005 -0.00016 D28 -2.96295 0.00000 0.00000 0.00011 0.00011 -2.96284 D29 2.96252 0.00000 0.00000 -0.00001 -0.00001 2.96251 D30 -0.00022 0.00000 0.00000 0.00006 0.00006 -0.00017 D31 -1.48513 -0.00001 0.00000 -0.00033 -0.00033 -1.48546 D32 -2.97138 0.00000 0.00000 -0.00021 -0.00021 -2.97159 D33 0.58445 -0.00001 0.00000 -0.00036 -0.00036 0.58410 D34 1.47438 -0.00001 0.00000 -0.00038 -0.00038 1.47400 D35 -0.01187 0.00000 0.00000 -0.00026 -0.00026 -0.01213 D36 -2.73922 -0.00001 0.00000 -0.00041 -0.00041 -2.73963 D37 1.48586 -0.00001 0.00000 -0.00022 -0.00022 1.48564 D38 2.97157 0.00000 0.00000 0.00023 0.00023 2.97180 D39 -0.58407 0.00000 0.00000 -0.00011 -0.00011 -0.58418 D40 -1.47366 -0.00001 0.00000 -0.00016 -0.00016 -1.47383 D41 0.01204 0.00001 0.00000 0.00029 0.00029 0.01233 D42 2.73959 0.00001 0.00000 -0.00005 -0.00005 2.73954 D43 0.10898 0.00000 0.00000 -0.00054 -0.00054 0.10844 D44 -0.28651 0.00000 0.00000 -0.00092 -0.00092 -0.28743 D45 -1.74627 0.00000 0.00000 -0.00013 -0.00013 -1.74640 D46 -2.14176 0.00000 0.00000 -0.00051 -0.00051 -2.14227 D47 1.78076 -0.00001 0.00000 -0.00023 -0.00023 1.78052 D48 1.38526 -0.00001 0.00000 -0.00061 -0.00061 1.38465 D49 -0.10888 0.00000 0.00000 -0.00026 -0.00026 -0.10914 D50 1.74652 0.00000 0.00000 -0.00004 -0.00004 1.74648 D51 -1.78038 0.00000 0.00000 -0.00034 -0.00034 -1.78072 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001732 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-4.775417D-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) 1.3817 -DE/DX = 0.0 ! ! R4 R(1,13) 2.333 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3774 -DE/DX = 0.0 ! ! R6 R(3,13) 2.2755 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,16) 2.3328 -DE/DX = 0.0 ! ! R10 R(6,14) 2.3769 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4111 -DE/DX = 0.0001 ! ! R12 R(7,9) 1.0897 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3797 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R15 R(8,14) 1.3797 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2072 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6457 -DE/DX = 0.0 ! ! A3 A(2,1,13) 117.0361 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9015 -DE/DX = 0.0 ! ! A5 A(4,1,13) 98.6363 -DE/DX = 0.0 ! ! A6 A(1,2,11) 62.8315 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.8996 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.6599 -DE/DX = 0.0 ! ! A9 A(1,4,16) 98.6086 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.203 -DE/DX = 0.0 ! ! A11 A(5,4,16) 73.4795 -DE/DX = 0.0 ! ! A12 A(6,4,16) 117.0354 -DE/DX = 0.0 ! ! A13 A(4,6,14) 62.8298 -DE/DX = 0.0 ! ! A14 A(8,7,9) 118.3384 -DE/DX = 0.0 ! ! A15 A(8,7,11) 120.7157 -DE/DX = 0.0 ! ! A16 A(9,7,11) 120.1428 -DE/DX = 0.0 ! ! A17 A(7,8,10) 118.3347 -DE/DX = 0.0 ! ! A18 A(7,8,14) 120.7234 -DE/DX = 0.0 ! ! A19 A(10,8,14) 120.1389 -DE/DX = 0.0 ! ! A20 A(2,11,7) 90.3242 -DE/DX = 0.0 ! ! A21 A(2,11,12) 85.6801 -DE/DX = 0.0 ! ! A22 A(2,11,13) 113.8063 -DE/DX = 0.0 ! ! A23 A(7,11,12) 120.9568 -DE/DX = 0.0 ! ! A24 A(7,11,13) 121.7823 -DE/DX = 0.0 ! ! A25 A(12,11,13) 113.3526 -DE/DX = 0.0 ! ! A26 A(1,13,11) 64.912 -DE/DX = 0.0 ! ! A27 A(3,13,11) 81.3742 -DE/DX = 0.0 ! ! A28 A(6,14,8) 90.3269 -DE/DX = 0.0 ! ! A29 A(6,14,15) 85.6521 -DE/DX = 0.0 ! ! A30 A(6,14,16) 113.8257 -DE/DX = 0.0 ! ! A31 A(8,14,15) 120.958 -DE/DX = 0.0 ! ! A32 A(8,14,16) 121.7665 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.3695 -DE/DX = 0.0 ! ! A34 A(4,16,14) 64.8984 -DE/DX = 0.0 ! ! D1 D(3,1,2,11) 89.607 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -113.3436 -DE/DX = 0.0 ! ! D3 D(13,1,2,11) 6.5442 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -155.5187 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 0.0159 -DE/DX = 0.0 ! ! D6 D(2,1,4,16) 128.6375 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) -0.0055 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) 155.5291 -DE/DX = 0.0 ! ! D9 D(3,1,4,16) -75.8493 -DE/DX = 0.0 ! ! D10 D(13,1,4,5) 75.8439 -DE/DX = 0.0 ! ! D11 D(13,1,4,6) -128.6214 -DE/DX = 0.0 ! ! D12 D(13,1,4,16) 0.0001 -DE/DX = 0.0 ! ! D13 D(2,1,13,11) -14.1929 -DE/DX = 0.0 ! ! D14 D(4,1,13,11) 116.8282 -DE/DX = 0.0 ! ! D15 D(1,2,11,7) 111.5273 -DE/DX = 0.0 ! ! D16 D(1,2,11,12) -127.446 -DE/DX = 0.0 ! ! D17 D(1,2,11,13) -13.7954 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) 113.323 -DE/DX = 0.0 ! ! D19 D(5,4,6,14) -89.6072 -DE/DX = 0.0 ! ! D20 D(16,4,6,14) -6.5362 -DE/DX = 0.0 ! ! D21 D(1,4,16,14) -116.8422 -DE/DX = 0.0 ! ! D22 D(5,4,16,14) 123.3661 -DE/DX = 0.0 ! ! D23 D(6,4,16,14) 14.1745 -DE/DX = 0.0 ! ! D24 D(4,6,14,8) -111.5325 -DE/DX = 0.0 ! ! D25 D(4,6,14,15) 127.4387 -DE/DX = 0.0 ! ! D26 D(4,6,14,16) 13.7799 -DE/DX = 0.0 ! ! D27 D(9,7,8,10) -0.012 -DE/DX = 0.0 ! ! D28 D(9,7,8,14) -169.7646 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 169.7398 -DE/DX = 0.0 ! ! D30 D(11,7,8,14) -0.0128 -DE/DX = 0.0 ! ! D31 D(8,7,11,2) -85.0916 -DE/DX = 0.0 ! ! D32 D(8,7,11,12) -170.2475 -DE/DX = 0.0 ! ! D33 D(8,7,11,13) 33.4868 -DE/DX = 0.0 ! ! D34 D(9,7,11,2) 84.4759 -DE/DX = 0.0 ! ! D35 D(9,7,11,12) -0.6801 -DE/DX = 0.0 ! ! D36 D(9,7,11,13) -156.9458 -DE/DX = 0.0 ! ! D37 D(7,8,14,6) 85.1337 -DE/DX = 0.0 ! ! D38 D(7,8,14,15) 170.2585 -DE/DX = 0.0 ! ! D39 D(7,8,14,16) -33.4649 -DE/DX = 0.0 ! ! D40 D(10,8,14,6) -84.4347 -DE/DX = 0.0 ! ! D41 D(10,8,14,15) 0.6901 -DE/DX = 0.0 ! ! D42 D(10,8,14,16) 156.9667 -DE/DX = 0.0 ! ! D43 D(2,11,13,1) 6.2443 -DE/DX = 0.0 ! ! D44 D(2,11,13,3) -16.416 -DE/DX = 0.0 ! ! D45 D(7,11,13,1) -100.0537 -DE/DX = 0.0 ! ! D46 D(7,11,13,3) -122.7139 -DE/DX = 0.0 ! ! D47 D(12,11,13,1) 102.03 -DE/DX = 0.0 ! ! D48 D(12,11,13,3) 79.3697 -DE/DX = 0.0 ! ! D49 D(6,14,16,4) -6.2385 -DE/DX = 0.0 ! ! D50 D(8,14,16,4) 100.068 -DE/DX = 0.0 ! ! D51 D(15,14,16,4) -102.0083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765930 0.484532 -3.371933 2 1 0 1.202544 -0.405770 -2.935778 3 1 0 -0.315040 0.465378 -3.431651 4 6 0 1.455215 1.682015 -3.366838 5 1 0 0.929031 2.626729 -3.422548 6 1 0 2.442872 1.749030 -2.926903 7 6 0 2.238452 -0.371388 -5.488902 8 6 0 2.942268 0.851612 -5.483507 9 1 0 2.811679 -1.298079 -5.482917 10 1 0 4.031477 0.821460 -5.473365 11 6 0 0.873399 -0.399805 -5.290263 12 1 0 0.352591 -1.335757 -5.137538 13 1 0 0.227890 0.399667 -5.640447 14 6 0 2.280345 2.044937 -5.279752 15 1 0 2.827397 2.964436 -5.119036 16 1 0 1.266133 2.203394 -5.632757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083283 0.000000 3 H 1.082787 1.818749 0.000000 4 C 1.381703 2.146742 2.149002 0.000000 5 H 2.148993 3.083473 2.493840 1.082801 0.000000 6 H 2.146891 2.486294 3.083604 1.083282 1.818718 7 C 2.717072 2.755491 3.384195 3.055009 3.869511 8 C 3.054495 3.331452 3.869023 2.716833 3.384038 9 H 3.437884 3.142205 4.134470 3.898557 4.815974 10 H 3.897863 3.993533 4.815350 3.437316 4.134008 11 C 2.115087 2.377388 2.369676 2.893449 3.556876 12 H 2.569371 2.536739 2.569021 3.668529 4.356005 13 H 2.332991 2.985618 2.275493 2.884448 3.220323 14 C 2.892765 3.558348 3.556193 2.114662 2.369334 15 H 3.667688 4.331864 4.355165 2.568596 2.568250 16 H 2.883751 3.753063 3.219577 2.332805 2.275495 6 7 8 9 10 6 H 0.000000 7 C 3.331936 0.000000 8 C 2.755173 1.411069 0.000000 9 H 3.994258 1.089670 2.153653 0.000000 10 H 3.141420 2.153617 1.089674 2.445494 0.000000 11 C 3.558961 1.379723 2.425614 2.144980 3.390939 12 H 4.332677 2.147076 3.407448 2.483510 4.277916 13 H 3.753697 2.158669 2.756217 3.095662 3.830548 14 C 2.376947 2.425722 1.379740 3.391068 2.144958 15 H 2.535846 3.407547 2.147105 4.278047 2.483487 16 H 2.985433 2.756012 2.158476 3.830336 3.095525 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 H 1.085572 1.811123 0.000000 14 C 2.820704 3.894297 2.655105 0.000000 15 H 3.894296 4.961518 3.688813 1.081931 0.000000 16 H 2.654842 3.688549 2.081211 1.085517 1.811253 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 1.454851 -0.694148 -0.254026 2 1 0 1.289771 -1.245896 -1.171536 3 1 0 1.981143 -1.251536 0.510672 4 6 0 1.458213 0.687551 -0.253980 5 1 0 1.987156 1.242296 0.510832 6 1 0 1.295592 1.240391 -1.171271 7 6 0 -1.262031 -0.702551 -0.285075 8 6 0 -1.258361 0.708513 -0.285040 9 1 0 -1.849725 -1.218247 -1.044057 10 1 0 -1.843228 1.227238 -1.044147 11 6 0 -0.383255 -1.409592 0.509582 12 1 0 -0.272284 -2.480275 0.400513 13 1 0 -0.066626 -1.040829 1.480265 14 6 0 -0.376157 1.411102 0.509797 15 1 0 -0.259812 2.481228 0.400848 16 1 0 -0.061547 1.040376 1.480327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989916 3.8660932 2.4555078 ********************************************************************** 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 -- -1.05766 -0.95269 -0.92624 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53049 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32535 Alpha virt. eigenvalues -- 0.01731 0.03068 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23497 0.23825 0.23973 0.24447 Alpha virt. eigenvalues -- 0.24463 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95269 -0.92624 -0.80597 -0.75185 1 1 C 1S 0.27701 0.50608 -0.11984 -0.12806 -0.40899 2 1PX -0.04575 0.04523 0.03294 -0.05757 -0.03626 3 1PY 0.06299 0.14400 0.08491 -0.08294 0.27853 4 1PZ 0.01254 -0.00511 -0.01089 0.06216 0.00322 5 2 H 1S 0.11892 0.19657 -0.08227 -0.05944 -0.27196 6 3 H 1S 0.11318 0.21061 -0.07952 -0.01911 -0.28970 7 4 C 1S 0.27707 0.50630 0.11880 -0.12788 0.40903 8 1PX -0.04609 0.04445 -0.03269 -0.05717 0.03761 9 1PY -0.06273 -0.14406 0.08538 0.08333 0.27839 10 1PZ 0.01255 -0.00509 0.01094 0.06217 -0.00320 11 5 H 1S 0.11322 0.21076 0.07908 -0.01898 0.28971 12 6 H 1S 0.11896 0.19670 0.08188 -0.05931 0.27201 13 7 C 1S 0.42077 -0.30426 -0.28766 -0.26953 0.18321 14 1PX 0.08933 0.01559 -0.08261 0.14939 -0.01640 15 1PY 0.06831 -0.06929 0.20492 -0.20441 -0.12106 16 1PZ 0.05897 -0.01168 -0.06468 0.17737 0.00863 17 8 C 1S 0.42084 -0.30375 0.28804 -0.26963 -0.18311 18 1PX 0.08900 0.01612 0.08360 0.15042 0.01567 19 1PY -0.06872 0.06957 0.20443 0.20356 -0.12118 20 1PZ 0.05899 -0.01156 0.06472 0.17739 -0.00879 21 9 H 1S 0.13873 -0.12374 -0.13510 -0.18301 0.11915 22 10 H 1S 0.13876 -0.12351 0.13527 -0.18307 -0.11901 23 11 C 1S 0.34925 -0.08977 -0.47053 0.36877 0.04125 24 1PX -0.04125 0.11773 0.05598 0.05823 -0.16469 25 1PY 0.09856 -0.04011 0.01098 -0.08514 0.02345 26 1PZ -0.05784 0.03553 0.05754 0.12098 -0.05074 27 12 H 1S 0.12140 -0.01651 -0.22678 0.21656 -0.00736 28 13 H 1S 0.16144 -0.00791 -0.17526 0.23630 -0.03407 29 14 C 1S 0.34941 -0.08889 0.47064 0.36866 -0.04142 30 1PX -0.04170 0.11788 -0.05609 0.05871 0.16482 31 1PY -0.09835 0.03954 0.01123 0.08480 0.02271 32 1PZ -0.05788 0.03541 -0.05759 0.12100 0.05063 33 15 H 1S 0.12148 -0.01608 0.22681 0.21650 0.00735 34 16 H 1S 0.16153 -0.00759 0.17525 0.23627 0.03388 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53049 -0.51235 1 1 C 1S -0.14375 0.01045 -0.00304 -0.02073 0.02201 2 1PX -0.03160 0.00540 0.20016 -0.11034 -0.11437 3 1PY 0.09370 -0.09577 -0.04510 -0.19051 0.56170 4 1PZ 0.04960 -0.13630 0.42617 -0.22194 -0.03000 5 2 H 1S -0.12463 0.11920 -0.24212 0.19869 -0.17000 6 3 H 1S -0.07768 -0.02110 0.28215 -0.07453 -0.25533 7 4 C 1S 0.14379 0.01024 -0.00304 -0.02075 0.02214 8 1PX 0.03204 0.00578 0.20041 -0.10944 -0.11704 9 1PY 0.09360 0.09562 0.04409 0.19106 -0.56111 10 1PZ -0.04980 -0.13626 0.42617 -0.22191 -0.02983 11 5 H 1S 0.07761 -0.02127 0.28217 -0.07455 -0.25512 12 6 H 1S 0.12479 0.11906 -0.24210 0.19868 -0.17015 13 7 C 1S -0.28059 0.00143 0.02500 -0.01987 -0.01989 14 1PX 0.07087 -0.13109 -0.20754 -0.18573 -0.14069 15 1PY 0.16639 -0.29691 0.03856 0.28665 -0.05487 16 1PZ 0.11730 -0.23175 -0.13223 -0.16010 -0.07114 17 8 C 1S 0.28061 0.00127 0.02508 -0.01993 -0.01966 18 1PX -0.07003 -0.12951 -0.20774 -0.18716 -0.13984 19 1PY 0.16687 0.29752 -0.03744 -0.28571 0.05558 20 1PZ -0.11747 -0.23168 -0.13226 -0.16012 -0.07043 21 9 H 1S -0.25953 0.24402 0.13825 0.04723 0.10242 22 10 H 1S 0.25965 0.24388 0.13831 0.04717 0.10194 23 11 C 1S 0.23979 0.05998 -0.00917 -0.00423 0.02868 24 1PX 0.14965 -0.01637 0.08283 0.24086 0.00974 25 1PY -0.11969 -0.34606 -0.09899 -0.04878 -0.05002 26 1PZ 0.25296 -0.15542 0.15884 0.30683 0.14765 27 12 H 1S 0.18747 0.26302 0.05774 0.03521 0.03455 28 13 H 1S 0.24393 -0.14803 0.10468 0.23691 0.10493 29 14 C 1S -0.23978 0.06013 -0.00921 -0.00421 0.02888 30 1PX -0.15020 -0.01460 0.08326 0.24105 0.00969 31 1PY -0.11871 0.34633 0.09850 0.04764 0.04810 32 1PZ -0.25313 -0.15530 0.15881 0.30681 0.14806 33 15 H 1S -0.18732 0.26320 0.05769 0.03531 0.03323 34 16 H 1S -0.24403 -0.14800 0.10462 0.23684 0.10562 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44021 -0.42925 1 1 C 1S 0.02239 -0.01001 0.00111 0.00356 -0.00036 2 1PX 0.00002 -0.30348 -0.11773 0.16871 -0.15877 3 1PY -0.00244 0.03493 -0.00168 0.10818 0.00129 4 1PZ 0.04551 0.18847 -0.27062 -0.04949 -0.37572 5 2 H 1S -0.02487 -0.09087 0.20014 -0.03117 0.27945 6 3 H 1S 0.03451 -0.02581 -0.20528 -0.00893 -0.28243 7 4 C 1S -0.02231 -0.01009 -0.00105 0.00357 0.00033 8 1PX -0.00056 -0.30274 0.12062 0.16832 0.15849 9 1PY -0.00462 -0.03355 -0.00198 -0.10898 0.00064 10 1PZ -0.04545 0.19078 0.26881 -0.04925 0.37588 11 5 H 1S -0.03545 -0.02413 0.20551 -0.00872 0.28247 12 6 H 1S 0.02411 -0.09258 -0.19928 -0.03138 -0.27946 13 7 C 1S 0.06364 -0.02337 -0.06549 0.04697 0.02028 14 1PX 0.14258 0.28625 0.25006 -0.04150 -0.14701 15 1PY 0.00365 0.18423 0.02403 0.38712 0.00559 16 1PZ 0.20121 -0.27524 0.20791 0.19831 -0.13767 17 8 C 1S -0.06371 -0.02276 0.06569 0.04695 -0.02031 18 1PX -0.14294 0.28311 -0.25240 -0.04324 0.14722 19 1PY 0.00443 -0.18548 0.02678 -0.38690 0.00518 20 1PZ -0.20144 -0.27707 -0.20551 0.19867 0.13742 21 9 H 1S -0.12680 -0.05574 -0.27247 -0.22229 0.16198 22 10 H 1S 0.12705 -0.05328 0.27288 -0.22265 -0.16179 23 11 C 1S 0.05078 0.00724 0.05269 0.00569 -0.01053 24 1PX -0.08621 0.31218 -0.11522 -0.07499 0.10624 25 1PY 0.48478 -0.04735 -0.01092 -0.32972 0.05679 26 1PZ 0.11797 -0.22769 -0.29373 -0.03726 0.23660 27 12 H 1S -0.34727 0.08534 0.05351 0.26967 -0.06272 28 13 H 1S 0.18683 -0.09224 -0.20011 -0.15836 0.18450 29 14 C 1S -0.05066 0.00679 -0.05272 0.00577 0.01053 30 1PX 0.08870 0.31356 0.11235 -0.07365 -0.10573 31 1PY 0.48458 0.04550 -0.01174 0.33008 0.05699 32 1PZ -0.11742 -0.22492 0.29577 -0.03751 -0.23672 33 15 H 1S 0.34745 0.08470 -0.05409 0.26970 0.06245 34 16 H 1S -0.18653 -0.09033 0.20086 -0.15861 -0.18440 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32535 0.01731 0.03068 0.09826 1 1 C 1S -0.02624 -0.07491 -0.04544 0.07007 -0.05846 2 1PX -0.21335 0.47964 0.21467 -0.48717 0.34849 3 1PY 0.02418 0.09864 0.04168 -0.06909 0.05547 4 1PZ 0.10727 -0.18686 -0.09105 0.19701 -0.14646 5 2 H 1S -0.07591 -0.02282 -0.04269 -0.03135 0.00197 6 3 H 1S -0.05222 -0.00958 -0.04845 -0.04311 -0.00076 7 4 C 1S 0.02491 -0.07531 -0.04522 -0.07012 0.05846 8 1PX 0.22225 0.47502 0.21330 0.48725 -0.34834 9 1PY 0.02122 -0.10134 -0.04259 -0.07147 0.05710 10 1PZ -0.11071 -0.18492 -0.09061 -0.19724 0.14656 11 5 H 1S 0.05202 -0.01060 -0.04859 0.04301 0.00081 12 6 H 1S 0.07545 -0.02421 -0.04279 0.03121 -0.00190 13 7 C 1S 0.00043 -0.00635 0.00423 0.01675 0.05366 14 1PX 0.20991 0.33975 -0.22877 -0.34377 -0.30369 15 1PY 0.03491 0.02058 -0.04674 -0.00843 -0.00209 16 1PZ -0.25699 -0.29423 0.20886 0.29268 0.29859 17 8 C 1S -0.00058 -0.00636 0.00424 -0.01675 -0.05366 18 1PX -0.20335 0.34364 -0.22916 0.34332 0.30377 19 1PY 0.03562 -0.02300 0.04796 -0.01009 -0.00365 20 1PZ 0.25134 -0.29890 0.20932 -0.29219 -0.29856 21 9 H 1S 0.05382 0.00620 0.03357 -0.01090 -0.00097 22 10 H 1S -0.05366 0.00713 0.03356 0.01101 0.00100 23 11 C 1S 0.05794 0.04392 0.08129 -0.01812 0.04922 24 1PX 0.46877 0.03107 0.48018 0.03079 0.34812 25 1PY 0.15932 0.03676 0.14356 -0.00633 0.09733 26 1PZ -0.26402 0.04497 -0.28365 -0.02187 -0.17984 27 12 H 1S -0.04141 -0.00843 -0.00709 -0.00180 0.02128 28 13 H 1S 0.00756 0.09701 -0.01199 -0.07277 -0.01738 29 14 C 1S -0.05707 0.04505 0.08122 0.01827 -0.04925 30 1PX -0.46723 0.03954 0.47947 -0.02978 -0.34780 31 1PY 0.16082 -0.03986 -0.14585 -0.00646 0.09910 32 1PZ 0.26472 0.04000 -0.28362 0.02126 0.17995 33 15 H 1S 0.04121 -0.00910 -0.00708 0.00188 -0.02131 34 16 H 1S -0.00572 0.09710 -0.01210 0.07272 0.01733 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20971 0.21010 0.21629 1 1 C 1S 0.01088 0.00311 0.20533 -0.02250 0.01626 2 1PX -0.00017 -0.01141 -0.06452 -0.17297 -0.00055 3 1PY 0.02356 -0.00182 0.62734 0.02962 -0.01601 4 1PZ 0.00050 -0.00452 0.03100 -0.39882 -0.04771 5 2 H 1S 0.00329 -0.00747 0.17128 -0.36342 -0.06331 6 3 H 1S 0.00905 0.00537 0.16045 0.41449 0.02803 7 4 C 1S -0.01086 0.00307 -0.20474 -0.02749 0.01605 8 1PX 0.00031 -0.01142 0.07186 -0.17148 -0.00053 9 1PY 0.02358 0.00191 0.62751 -0.01308 0.01632 10 1PZ -0.00048 -0.00453 -0.02093 -0.39964 -0.04775 11 5 H 1S -0.00909 0.00537 -0.17074 0.41042 0.02808 12 6 H 1S -0.00328 -0.00746 -0.16211 -0.36781 -0.06335 13 7 C 1S 0.14335 0.07193 -0.00647 0.02404 -0.24200 14 1PX -0.05565 0.29651 -0.00674 0.00104 -0.07161 15 1PY 0.56939 -0.06294 -0.03679 -0.01768 0.15074 16 1PZ -0.04737 0.29509 0.00629 0.00466 -0.06949 17 8 C 1S -0.14342 0.07220 0.00596 0.02419 -0.24199 18 1PX 0.05848 0.29689 0.00654 0.00133 -0.07294 19 1PY 0.56904 0.06153 -0.03719 0.01681 -0.15066 20 1PZ 0.04727 0.29532 -0.00637 0.00453 -0.06993 21 9 H 1S 0.11079 0.31090 -0.01430 -0.02097 0.16631 22 10 H 1S -0.11086 0.31081 0.01476 -0.02058 0.16585 23 11 C 1S 0.03963 -0.14399 -0.02904 -0.01905 0.14525 24 1PX -0.12949 0.21983 0.00098 0.00910 -0.10814 25 1PY 0.22631 -0.08979 0.00237 -0.04001 0.40437 26 1PZ -0.02691 0.31172 -0.00537 -0.01843 0.08036 27 12 H 1S 0.24694 0.04565 0.02689 -0.02793 0.29848 28 13 H 1S -0.07528 -0.20580 0.01921 0.03893 -0.28640 29 14 C 1S -0.03947 -0.14412 0.02940 -0.01828 0.14518 30 1PX 0.13053 0.22045 -0.00114 0.00932 -0.11062 31 1PY 0.22558 0.08879 0.00151 0.04004 -0.40373 32 1PZ 0.02695 0.31194 0.00574 -0.01818 0.07935 33 15 H 1S -0.24697 0.04561 -0.02626 -0.02863 0.29832 34 16 H 1S 0.07520 -0.20587 -0.01999 0.03833 -0.28538 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23497 0.23825 1 1 C 1S -0.00708 -0.08884 0.09888 -0.47064 -0.02699 2 1PX -0.01919 -0.03850 0.02222 -0.13212 0.00484 3 1PY -0.00759 -0.02381 -0.06795 -0.03104 -0.04025 4 1PZ 0.00278 -0.01451 -0.01959 -0.06252 0.02912 5 2 H 1S 0.00439 0.03582 -0.10332 0.25264 0.01899 6 3 H 1S 0.00307 0.07149 -0.07793 0.40765 -0.02307 7 4 C 1S 0.00709 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.05069 17 8 C 1S 0.00000 1.10055 18 1PX 0.00000 0.00000 1.00945 19 1PY 0.00000 0.00000 0.00000 0.99323 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05072 21 9 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 9 H 1S 0.86250 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12397 24 1PX 0.00000 0.00000 0.00000 0.98524 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08811 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.07116 27 12 H 1S 0.00000 0.86535 28 13 H 1S 0.00000 0.00000 0.85079 29 14 C 1S 0.00000 0.00000 0.00000 1.12397 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98516 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.08814 32 1PZ 0.00000 1.07114 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 1.02281 3 1PY 1.02280 4 1PZ 1.11572 5 2 H 1S 0.85615 6 3 H 1S 0.86255 7 4 C 1S 1.11899 8 1PX 1.02288 9 1PY 1.02273 10 1PZ 1.11573 11 5 H 1S 0.86255 12 6 H 1S 0.85614 13 7 C 1S 1.10055 14 1PX 1.00966 15 1PY 0.99294 16 1PZ 1.05069 17 8 C 1S 1.10055 18 1PX 1.00945 19 1PY 0.99323 20 1PZ 1.05072 21 9 H 1S 0.86250 22 10 H 1S 0.86250 23 11 C 1S 1.12397 24 1PX 0.98524 25 1PY 1.08811 26 1PZ 1.07116 27 12 H 1S 0.86535 28 13 H 1S 0.85079 29 14 C 1S 1.12397 30 1PX 0.98516 31 1PY 1.08814 32 1PZ 1.07114 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 4.280334 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856146 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862554 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280335 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862552 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856139 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 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 C 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 4.153840 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153949 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862499 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862499 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268484 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865347 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850788 0.000000 0.000000 0.000000 14 C 0.000000 4.268400 0.000000 0.000000 15 H 0.000000 0.000000 0.865338 0.000000 16 H 0.000000 0.000000 0.000000 0.850795 Mulliken charges: 1 1 C -0.280334 2 H 0.143854 3 H 0.137446 4 C -0.280335 5 H 0.137448 6 H 0.143861 7 C -0.153840 8 C -0.153949 9 H 0.137501 10 H 0.137501 11 C -0.268484 12 H 0.134653 13 H 0.149212 14 C -0.268400 15 H 0.134662 16 H 0.149205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000965 4 C 0.000974 7 C -0.016339 8 C -0.016448 11 C 0.015380 14 C 0.015467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5313 Y= -0.0010 Z= 0.1478 Tot= 0.5514 N-N= 1.440460597848D+02 E-N=-2.461418101649D+02 KE=-2.102714445160D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075201 2 O -0.952695 -0.971456 3 O -0.926237 -0.941274 4 O -0.805974 -0.818327 5 O -0.751848 -0.777575 6 O -0.656504 -0.680205 7 O -0.619257 -0.613078 8 O -0.588264 -0.586500 9 O -0.530494 -0.499588 10 O -0.512350 -0.489806 11 O -0.501754 -0.505160 12 O -0.462285 -0.453818 13 O -0.461051 -0.480585 14 O -0.440209 -0.447700 15 O -0.429254 -0.457717 16 O -0.327542 -0.360848 17 O -0.325346 -0.354734 18 V 0.017309 -0.260079 19 V 0.030677 -0.254560 20 V 0.098256 -0.218329 21 V 0.184946 -0.168048 22 V 0.193665 -0.188145 23 V 0.209710 -0.151719 24 V 0.210104 -0.237047 25 V 0.216291 -0.211583 26 V 0.218235 -0.178870 27 V 0.224916 -0.243711 28 V 0.229021 -0.244551 29 V 0.234967 -0.245831 30 V 0.238250 -0.189000 31 V 0.239730 -0.207068 32 V 0.244467 -0.201747 33 V 0.244627 -0.228598 34 V 0.249274 -0.209646 Total kinetic energy from orbitals=-2.102714445160D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C6H10|TYL214|20-Mar-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,0.7659297076,0.4 845323671,-3.3719327973|H,1.2025438485,-0.405769988,-2.9357775533|H,-0 .3150398097,0.4653777668,-3.4316514166|C,1.4552145948,1.682014956,-3.3 668381142|H,0.929030995,2.6267294992,-3.4225476078|H,2.4428720092,1.74 90300079,-2.9269031559|C,2.2384519862,-0.3713881877,-5.4889021521|C,2. 9422676063,0.8516118355,-5.4835065209|H,2.8116789063,-1.2980786057,-5. 4829171425|H,4.0314767753,0.8214595214,-5.4733654009|C,0.873398818,-0. 3998048919,-5.2902627053|H,0.3525908981,-1.3357571271,-5.1375381962|H, 0.2278900147,0.3996672834,-5.6404469246|C,2.2803450898,2.0449368008,-5 .279752325|H,2.8273967938,2.9644357332,-5.119035664|H,1.2661334462,2.2 033940692,-5.6327573535||Version=EM64W-G09RevD.01|State=1-A|HF=0.11286 02|RMSD=4.927e-009|RMSF=2.180e-005|Dipole=-0.1517285,0.0869119,0.12841 22|PG=C01 [X(C6H10)]||@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 20 19:54:12 2017. 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: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_J.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7659297076,0.4845323671,-3.3719327973 H,0,1.2025438485,-0.405769988,-2.9357775533 H,0,-0.3150398097,0.4653777668,-3.4316514166 C,0,1.4552145948,1.682014956,-3.3668381142 H,0,0.929030995,2.6267294992,-3.4225476078 H,0,2.4428720092,1.7490300079,-2.9269031559 C,0,2.2384519862,-0.3713881877,-5.4889021521 C,0,2.9422676063,0.8516118355,-5.4835065209 H,0,2.8116789063,-1.2980786057,-5.4829171425 H,0,4.0314767753,0.8214595214,-5.4733654009 C,0,0.873398818,-0.3998048919,-5.2902627053 H,0,0.3525908981,-1.3357571271,-5.1375381962 H,0,0.2278900147,0.3996672834,-5.6404469246 C,0,2.2803450898,2.0449368008,-5.279752325 H,0,2.8273967938,2.9644357332,-5.119035664 H,0,1.2661334462,2.2033940692,-5.6327573535 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) 1.3817 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.333 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.3774 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.2755 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(4,16) 2.3328 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.3769 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4111 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3797 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(8,14) 1.3797 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0856 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0819 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0855 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2072 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6457 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 117.0361 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9015 calculate D2E/DX2 analytically ! ! A5 A(4,1,13) 98.6363 calculate D2E/DX2 analytically ! ! A6 A(1,2,11) 62.8315 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.8996 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.6599 calculate D2E/DX2 analytically ! ! A9 A(1,4,16) 98.6086 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.203 calculate D2E/DX2 analytically ! ! A11 A(5,4,16) 73.4795 calculate D2E/DX2 analytically ! ! A12 A(6,4,16) 117.0354 calculate D2E/DX2 analytically ! ! A13 A(4,6,14) 62.8298 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 118.3384 calculate D2E/DX2 analytically ! ! A15 A(8,7,11) 120.7157 calculate D2E/DX2 analytically ! ! A16 A(9,7,11) 120.1428 calculate D2E/DX2 analytically ! ! A17 A(7,8,10) 118.3347 calculate D2E/DX2 analytically ! ! A18 A(7,8,14) 120.7234 calculate D2E/DX2 analytically ! ! A19 A(10,8,14) 120.1389 calculate D2E/DX2 analytically ! ! A20 A(2,11,7) 90.3242 calculate D2E/DX2 analytically ! ! A21 A(2,11,12) 85.6801 calculate D2E/DX2 analytically ! ! A22 A(2,11,13) 113.8063 calculate D2E/DX2 analytically ! ! A23 A(7,11,12) 120.9568 calculate D2E/DX2 analytically ! ! A24 A(7,11,13) 121.7823 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 113.3526 calculate D2E/DX2 analytically ! ! A26 A(1,13,11) 64.912 calculate D2E/DX2 analytically ! ! A27 A(3,13,11) 81.3742 calculate D2E/DX2 analytically ! ! A28 A(6,14,8) 90.3269 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 85.6521 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 113.8257 calculate D2E/DX2 analytically ! ! A31 A(8,14,15) 120.958 calculate D2E/DX2 analytically ! ! A32 A(8,14,16) 121.7665 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.3695 calculate D2E/DX2 analytically ! ! A34 A(4,16,14) 64.8984 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,11) 89.607 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,11) -113.3436 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,11) 6.5442 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -155.5187 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 0.0159 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,16) 128.6375 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) -0.0055 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) 155.5291 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,16) -75.8493 calculate D2E/DX2 analytically ! ! D10 D(13,1,4,5) 75.8439 calculate D2E/DX2 analytically ! ! D11 D(13,1,4,6) -128.6214 calculate D2E/DX2 analytically ! ! D12 D(13,1,4,16) 0.0001 calculate D2E/DX2 analytically ! ! D13 D(2,1,13,11) -14.1929 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,11) 116.8282 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,7) 111.5273 calculate D2E/DX2 analytically ! ! D16 D(1,2,11,12) -127.446 calculate D2E/DX2 analytically ! ! D17 D(1,2,11,13) -13.7954 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) 113.323 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,14) -89.6072 calculate D2E/DX2 analytically ! ! D20 D(16,4,6,14) -6.5362 calculate D2E/DX2 analytically ! ! D21 D(1,4,16,14) -116.8422 calculate D2E/DX2 analytically ! ! D22 D(5,4,16,14) 123.3661 calculate D2E/DX2 analytically ! ! D23 D(6,4,16,14) 14.1745 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,8) -111.5325 calculate D2E/DX2 analytically ! ! D25 D(4,6,14,15) 127.4387 calculate D2E/DX2 analytically ! ! D26 D(4,6,14,16) 13.7799 calculate D2E/DX2 analytically ! ! D27 D(9,7,8,10) -0.012 calculate D2E/DX2 analytically ! ! D28 D(9,7,8,14) -169.7646 calculate D2E/DX2 analytically ! ! D29 D(11,7,8,10) 169.7398 calculate D2E/DX2 analytically ! ! D30 D(11,7,8,14) -0.0128 calculate D2E/DX2 analytically ! ! D31 D(8,7,11,2) -85.0916 calculate D2E/DX2 analytically ! ! D32 D(8,7,11,12) -170.2475 calculate D2E/DX2 analytically ! ! D33 D(8,7,11,13) 33.4868 calculate D2E/DX2 analytically ! ! D34 D(9,7,11,2) 84.4759 calculate D2E/DX2 analytically ! ! D35 D(9,7,11,12) -0.6801 calculate D2E/DX2 analytically ! ! D36 D(9,7,11,13) -156.9458 calculate D2E/DX2 analytically ! ! D37 D(7,8,14,6) 85.1337 calculate D2E/DX2 analytically ! ! D38 D(7,8,14,15) 170.2585 calculate D2E/DX2 analytically ! ! D39 D(7,8,14,16) -33.4649 calculate D2E/DX2 analytically ! ! D40 D(10,8,14,6) -84.4347 calculate D2E/DX2 analytically ! ! D41 D(10,8,14,15) 0.6901 calculate D2E/DX2 analytically ! ! D42 D(10,8,14,16) 156.9667 calculate D2E/DX2 analytically ! ! D43 D(2,11,13,1) 6.2443 calculate D2E/DX2 analytically ! ! D44 D(2,11,13,3) -16.416 calculate D2E/DX2 analytically ! ! D45 D(7,11,13,1) -100.0537 calculate D2E/DX2 analytically ! ! D46 D(7,11,13,3) -122.7139 calculate D2E/DX2 analytically ! ! D47 D(12,11,13,1) 102.03 calculate D2E/DX2 analytically ! ! D48 D(12,11,13,3) 79.3697 calculate D2E/DX2 analytically ! ! D49 D(6,14,16,4) -6.2385 calculate D2E/DX2 analytically ! ! D50 D(8,14,16,4) 100.068 calculate D2E/DX2 analytically ! ! D51 D(15,14,16,4) -102.0083 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 0.765930 0.484532 -3.371933 2 1 0 1.202544 -0.405770 -2.935778 3 1 0 -0.315040 0.465378 -3.431651 4 6 0 1.455215 1.682015 -3.366838 5 1 0 0.929031 2.626729 -3.422548 6 1 0 2.442872 1.749030 -2.926903 7 6 0 2.238452 -0.371388 -5.488902 8 6 0 2.942268 0.851612 -5.483507 9 1 0 2.811679 -1.298079 -5.482917 10 1 0 4.031477 0.821460 -5.473365 11 6 0 0.873399 -0.399805 -5.290263 12 1 0 0.352591 -1.335757 -5.137538 13 1 0 0.227890 0.399667 -5.640447 14 6 0 2.280345 2.044937 -5.279752 15 1 0 2.827397 2.964436 -5.119036 16 1 0 1.266133 2.203394 -5.632757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083283 0.000000 3 H 1.082787 1.818749 0.000000 4 C 1.381703 2.146742 2.149002 0.000000 5 H 2.148993 3.083473 2.493840 1.082801 0.000000 6 H 2.146891 2.486294 3.083604 1.083282 1.818718 7 C 2.717072 2.755491 3.384195 3.055009 3.869511 8 C 3.054495 3.331452 3.869023 2.716833 3.384038 9 H 3.437884 3.142205 4.134470 3.898557 4.815974 10 H 3.897863 3.993533 4.815350 3.437316 4.134008 11 C 2.115087 2.377388 2.369676 2.893449 3.556876 12 H 2.569371 2.536739 2.569021 3.668529 4.356005 13 H 2.332991 2.985618 2.275493 2.884448 3.220323 14 C 2.892765 3.558348 3.556193 2.114662 2.369334 15 H 3.667688 4.331864 4.355165 2.568596 2.568250 16 H 2.883751 3.753063 3.219577 2.332805 2.275495 6 7 8 9 10 6 H 0.000000 7 C 3.331936 0.000000 8 C 2.755173 1.411069 0.000000 9 H 3.994258 1.089670 2.153653 0.000000 10 H 3.141420 2.153617 1.089674 2.445494 0.000000 11 C 3.558961 1.379723 2.425614 2.144980 3.390939 12 H 4.332677 2.147076 3.407448 2.483510 4.277916 13 H 3.753697 2.158669 2.756217 3.095662 3.830548 14 C 2.376947 2.425722 1.379740 3.391068 2.144958 15 H 2.535846 3.407547 2.147105 4.278047 2.483487 16 H 2.985433 2.756012 2.158476 3.830336 3.095525 11 12 13 14 15 11 C 0.000000 12 H 1.081930 0.000000 13 H 1.085572 1.811123 0.000000 14 C 2.820704 3.894297 2.655105 0.000000 15 H 3.894296 4.961518 3.688813 1.081931 0.000000 16 H 2.654842 3.688549 2.081211 1.085517 1.811253 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 1.454851 -0.694148 -0.254026 2 1 0 1.289771 -1.245896 -1.171536 3 1 0 1.981143 -1.251536 0.510672 4 6 0 1.458213 0.687551 -0.253980 5 1 0 1.987156 1.242296 0.510832 6 1 0 1.295592 1.240391 -1.171271 7 6 0 -1.262031 -0.702551 -0.285075 8 6 0 -1.258361 0.708513 -0.285040 9 1 0 -1.849725 -1.218247 -1.044057 10 1 0 -1.843228 1.227238 -1.044147 11 6 0 -0.383255 -1.409592 0.509582 12 1 0 -0.272284 -2.480275 0.400513 13 1 0 -0.066626 -1.040829 1.480265 14 6 0 -0.376157 1.411102 0.509797 15 1 0 -0.259812 2.481228 0.400848 16 1 0 -0.061547 1.040376 1.480327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3989916 3.8660932 2.4555078 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.749269229129 -1.311749318348 -0.480039488547 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 2.437314794398 -2.354402542070 -2.213881744510 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 3.743818178621 -2.365060247628 0.965030062369 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 2.755623835654 1.299283885991 -0.479951741780 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 3.755180226224 2.347600063506 0.965331909501 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 2.448313664587 2.343998493143 -2.213381827154 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 -2.384893214270 -1.327628609398 -0.538713937577 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 C8 Shell 8 SP 6 bf 17 - 20 -2.377957995622 1.338895581573 -0.538646625221 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 H9 Shell 9 S 6 bf 21 - 21 -3.495472848229 -2.302153127218 -1.972982399279 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 H10 Shell 10 S 6 bf 22 - 22 -3.483195755432 2.319144112647 -1.973151445227 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 -0.724247459225 -2.663743782654 0.962970785833 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 H12 Shell 12 S 6 bf 27 - 27 -0.514541318832 -4.687040936670 0.756860641434 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 H13 Shell 13 S 6 bf 28 - 28 -0.125905135540 -1.966881200770 2.797295952053 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 C14 Shell 14 SP 6 bf 29 - 32 -0.710832921774 2.666597105481 0.963376456297 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 H15 Shell 15 S 6 bf 33 - 33 -0.490973144769 4.688840469435 0.757492864368 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 -0.116307504382 1.966025739756 2.797413292417 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 144.0460597848 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: "\\icnas3.cc.ic.ac.uk\tyl214\TS lab\Exercise 1\PM6_J.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) = 0.112860217948 A.U. after 2 cycles NFock= 1 Conv=0.23D-09 -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=3.28D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.43D-04 Max=8.92D-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=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.63D-07 Max=1.98D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.81D-08 Max=4.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=9.11D-09 Max=9.46D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.05766 -0.95269 -0.92624 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53049 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32754 -0.32535 Alpha virt. eigenvalues -- 0.01731 0.03068 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23497 0.23825 0.23973 0.24447 Alpha virt. eigenvalues -- 0.24463 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95269 -0.92624 -0.80597 -0.75185 1 1 C 1S 0.27701 0.50608 -0.11984 -0.12806 -0.40899 2 1PX -0.04575 0.04523 0.03294 -0.05757 -0.03626 3 1PY 0.06299 0.14400 0.08491 -0.08294 0.27853 4 1PZ 0.01254 -0.00511 -0.01089 0.06216 0.00322 5 2 H 1S 0.11892 0.19657 -0.08227 -0.05944 -0.27196 6 3 H 1S 0.11318 0.21061 -0.07952 -0.01911 -0.28970 7 4 C 1S 0.27707 0.50630 0.11880 -0.12788 0.40903 8 1PX -0.04609 0.04445 -0.03269 -0.05717 0.03761 9 1PY -0.06273 -0.14406 0.08538 0.08333 0.27839 10 1PZ 0.01255 -0.00509 0.01094 0.06217 -0.00320 11 5 H 1S 0.11322 0.21076 0.07908 -0.01898 0.28971 12 6 H 1S 0.11896 0.19670 0.08188 -0.05931 0.27201 13 7 C 1S 0.42077 -0.30426 -0.28766 -0.26953 0.18321 14 1PX 0.08933 0.01559 -0.08261 0.14939 -0.01640 15 1PY 0.06831 -0.06929 0.20492 -0.20441 -0.12106 16 1PZ 0.05897 -0.01168 -0.06468 0.17737 0.00863 17 8 C 1S 0.42084 -0.30375 0.28804 -0.26963 -0.18311 18 1PX 0.08900 0.01612 0.08360 0.15042 0.01567 19 1PY -0.06872 0.06957 0.20443 0.20356 -0.12118 20 1PZ 0.05899 -0.01156 0.06472 0.17739 -0.00879 21 9 H 1S 0.13873 -0.12374 -0.13510 -0.18301 0.11915 22 10 H 1S 0.13876 -0.12351 0.13527 -0.18307 -0.11901 23 11 C 1S 0.34925 -0.08977 -0.47053 0.36877 0.04125 24 1PX -0.04125 0.11773 0.05598 0.05823 -0.16469 25 1PY 0.09856 -0.04011 0.01098 -0.08514 0.02345 26 1PZ -0.05784 0.03553 0.05754 0.12098 -0.05074 27 12 H 1S 0.12140 -0.01651 -0.22678 0.21656 -0.00736 28 13 H 1S 0.16144 -0.00791 -0.17526 0.23630 -0.03407 29 14 C 1S 0.34941 -0.08889 0.47064 0.36866 -0.04142 30 1PX -0.04170 0.11788 -0.05609 0.05871 0.16482 31 1PY -0.09835 0.03954 0.01123 0.08480 0.02271 32 1PZ -0.05788 0.03541 -0.05759 0.12100 0.05063 33 15 H 1S 0.12148 -0.01608 0.22681 0.21650 0.00735 34 16 H 1S 0.16153 -0.00759 0.17525 0.23627 0.03388 6 7 8 9 10 O O O O O Eigenvalues -- -0.65650 -0.61926 -0.58826 -0.53049 -0.51235 1 1 C 1S -0.14375 0.01045 -0.00304 -0.02073 0.02201 2 1PX -0.03160 0.00540 0.20016 -0.11034 -0.11437 3 1PY 0.09370 -0.09577 -0.04510 -0.19051 0.56170 4 1PZ 0.04960 -0.13630 0.42617 -0.22194 -0.03000 5 2 H 1S -0.12463 0.11920 -0.24212 0.19869 -0.17000 6 3 H 1S -0.07768 -0.02110 0.28215 -0.07453 -0.25533 7 4 C 1S 0.14379 0.01024 -0.00304 -0.02075 0.02214 8 1PX 0.03204 0.00578 0.20041 -0.10944 -0.11704 9 1PY 0.09360 0.09562 0.04409 0.19106 -0.56111 10 1PZ -0.04980 -0.13626 0.42617 -0.22191 -0.02983 11 5 H 1S 0.07761 -0.02127 0.28217 -0.07455 -0.25512 12 6 H 1S 0.12479 0.11906 -0.24210 0.19868 -0.17015 13 7 C 1S -0.28059 0.00143 0.02500 -0.01987 -0.01989 14 1PX 0.07087 -0.13109 -0.20754 -0.18573 -0.14069 15 1PY 0.16639 -0.29691 0.03856 0.28665 -0.05487 16 1PZ 0.11730 -0.23175 -0.13223 -0.16010 -0.07114 17 8 C 1S 0.28061 0.00127 0.02508 -0.01993 -0.01966 18 1PX -0.07003 -0.12951 -0.20774 -0.18716 -0.13984 19 1PY 0.16687 0.29752 -0.03744 -0.28571 0.05558 20 1PZ -0.11747 -0.23168 -0.13226 -0.16012 -0.07043 21 9 H 1S -0.25953 0.24402 0.13825 0.04723 0.10242 22 10 H 1S 0.25965 0.24388 0.13831 0.04717 0.10194 23 11 C 1S 0.23979 0.05998 -0.00917 -0.00423 0.02868 24 1PX 0.14965 -0.01637 0.08283 0.24086 0.00974 25 1PY -0.11969 -0.34606 -0.09899 -0.04878 -0.05002 26 1PZ 0.25296 -0.15542 0.15884 0.30683 0.14765 27 12 H 1S 0.18747 0.26302 0.05774 0.03521 0.03455 28 13 H 1S 0.24393 -0.14803 0.10468 0.23691 0.10493 29 14 C 1S -0.23978 0.06013 -0.00921 -0.00421 0.02888 30 1PX -0.15020 -0.01460 0.08326 0.24105 0.00969 31 1PY -0.11871 0.34633 0.09850 0.04764 0.04810 32 1PZ -0.25313 -0.15530 0.15881 0.30681 0.14806 33 15 H 1S -0.18732 0.26320 0.05769 0.03531 0.03323 34 16 H 1S -0.24403 -0.14800 0.10462 0.23684 0.10562 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44021 -0.42925 1 1 C 1S 0.02239 -0.01001 0.00111 0.00356 -0.00036 2 1PX 0.00002 -0.30348 -0.11773 0.16871 -0.15877 3 1PY -0.00244 0.03493 -0.00168 0.10818 0.00129 4 1PZ 0.04551 0.18847 -0.27062 -0.04949 -0.37572 5 2 H 1S -0.02487 -0.09087 0.20014 -0.03117 0.27945 6 3 H 1S 0.03451 -0.02581 -0.20528 -0.00893 -0.28243 7 4 C 1S -0.02231 -0.01009 -0.00105 0.00357 0.00033 8 1PX -0.00056 -0.30274 0.12062 0.16832 0.15849 9 1PY -0.00462 -0.03355 -0.00198 -0.10898 0.00064 10 1PZ -0.04545 0.19078 0.26881 -0.04925 0.37588 11 5 H 1S -0.03545 -0.02413 0.20551 -0.00872 0.28247 12 6 H 1S 0.02411 -0.09258 -0.19928 -0.03138 -0.27946 13 7 C 1S 0.06364 -0.02337 -0.06549 0.04697 0.02028 14 1PX 0.14258 0.28625 0.25006 -0.04150 -0.14701 15 1PY 0.00365 0.18423 0.02403 0.38712 0.00559 16 1PZ 0.20121 -0.27524 0.20791 0.19831 -0.13767 17 8 C 1S -0.06371 -0.02276 0.06569 0.04695 -0.02031 18 1PX -0.14294 0.28311 -0.25240 -0.04324 0.14722 19 1PY 0.00443 -0.18548 0.02678 -0.38690 0.00518 20 1PZ -0.20144 -0.27707 -0.20551 0.19867 0.13742 21 9 H 1S -0.12680 -0.05574 -0.27247 -0.22229 0.16198 22 10 H 1S 0.12705 -0.05328 0.27288 -0.22265 -0.16179 23 11 C 1S 0.05078 0.00724 0.05269 0.00569 -0.01053 24 1PX -0.08621 0.31218 -0.11522 -0.07499 0.10624 25 1PY 0.48478 -0.04735 -0.01092 -0.32972 0.05679 26 1PZ 0.11797 -0.22769 -0.29373 -0.03726 0.23660 27 12 H 1S -0.34727 0.08534 0.05351 0.26967 -0.06272 28 13 H 1S 0.18683 -0.09224 -0.20011 -0.15836 0.18450 29 14 C 1S -0.05066 0.00679 -0.05272 0.00577 0.01053 30 1PX 0.08870 0.31356 0.11235 -0.07365 -0.10573 31 1PY 0.48458 0.04550 -0.01174 0.33008 0.05699 32 1PZ -0.11742 -0.22492 0.29577 -0.03751 -0.23672 33 15 H 1S 0.34745 0.08470 -0.05409 0.26970 0.06245 34 16 H 1S -0.18653 -0.09033 0.20086 -0.15861 -0.18440 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32535 0.01731 0.03068 0.09826 1 1 C 1S -0.02624 -0.07491 -0.04544 0.07007 -0.05846 2 1PX -0.21335 0.47964 0.21467 -0.48717 0.34849 3 1PY 0.02418 0.09864 0.04168 -0.06909 0.05547 4 1PZ 0.10727 -0.18686 -0.09105 0.19701 -0.14646 5 2 H 1S -0.07591 -0.02282 -0.04269 -0.03135 0.00197 6 3 H 1S -0.05222 -0.00958 -0.04845 -0.04311 -0.00076 7 4 C 1S 0.02491 -0.07531 -0.04522 -0.07012 0.05846 8 1PX 0.22225 0.47502 0.21330 0.48725 -0.34834 9 1PY 0.02122 -0.10134 -0.04259 -0.07147 0.05710 10 1PZ -0.11071 -0.18492 -0.09061 -0.19724 0.14656 11 5 H 1S 0.05202 -0.01060 -0.04859 0.04301 0.00081 12 6 H 1S 0.07545 -0.02421 -0.04279 0.03121 -0.00190 13 7 C 1S 0.00043 -0.00635 0.00423 0.01675 0.05366 14 1PX 0.20991 0.33975 -0.22877 -0.34377 -0.30369 15 1PY 0.03491 0.02058 -0.04674 -0.00843 -0.00209 16 1PZ -0.25699 -0.29423 0.20886 0.29268 0.29859 17 8 C 1S -0.00058 -0.00636 0.00424 -0.01675 -0.05366 18 1PX -0.20335 0.34364 -0.22916 0.34332 0.30377 19 1PY 0.03562 -0.02300 0.04796 -0.01009 -0.00365 20 1PZ 0.25134 -0.29890 0.20932 -0.29219 -0.29856 21 9 H 1S 0.05382 0.00620 0.03357 -0.01090 -0.00097 22 10 H 1S -0.05366 0.00713 0.03356 0.01101 0.00100 23 11 C 1S 0.05794 0.04392 0.08129 -0.01812 0.04922 24 1PX 0.46877 0.03107 0.48018 0.03079 0.34812 25 1PY 0.15932 0.03676 0.14356 -0.00633 0.09733 26 1PZ -0.26402 0.04497 -0.28365 -0.02187 -0.17984 27 12 H 1S -0.04141 -0.00843 -0.00709 -0.00180 0.02128 28 13 H 1S 0.00756 0.09701 -0.01199 -0.07277 -0.01738 29 14 C 1S -0.05707 0.04505 0.08122 0.01827 -0.04925 30 1PX -0.46723 0.03954 0.47947 -0.02978 -0.34780 31 1PY 0.16082 -0.03986 -0.14585 -0.00646 0.09910 32 1PZ 0.26472 0.04000 -0.28362 0.02126 0.17995 33 15 H 1S 0.04121 -0.00910 -0.00708 0.00188 -0.02131 34 16 H 1S -0.00572 0.09710 -0.01210 0.07272 0.01733 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20971 0.21010 0.21629 1 1 C 1S 0.01088 0.00311 0.20533 -0.02250 0.01626 2 1PX -0.00017 -0.01141 -0.06452 -0.17297 -0.00055 3 1PY 0.02356 -0.00182 0.62734 0.02962 -0.01601 4 1PZ 0.00050 -0.00452 0.03100 -0.39882 -0.04771 5 2 H 1S 0.00329 -0.00747 0.17128 -0.36342 -0.06331 6 3 H 1S 0.00905 0.00537 0.16045 0.41449 0.02803 7 4 C 1S -0.01086 0.00307 -0.20474 -0.02749 0.01605 8 1PX 0.00031 -0.01142 0.07186 -0.17148 -0.00053 9 1PY 0.02358 0.00191 0.62751 -0.01308 0.01632 10 1PZ -0.00048 -0.00453 -0.02093 -0.39964 -0.04775 11 5 H 1S -0.00909 0.00537 -0.17074 0.41042 0.02808 12 6 H 1S -0.00328 -0.00746 -0.16211 -0.36781 -0.06335 13 7 C 1S 0.14335 0.07193 -0.00647 0.02404 -0.24200 14 1PX -0.05565 0.29651 -0.00674 0.00104 -0.07161 15 1PY 0.56939 -0.06294 -0.03679 -0.01768 0.15074 16 1PZ -0.04737 0.29509 0.00629 0.00466 -0.06949 17 8 C 1S -0.14342 0.07220 0.00596 0.02419 -0.24199 18 1PX 0.05848 0.29689 0.00654 0.00133 -0.07294 19 1PY 0.56904 0.06153 -0.03719 0.01681 -0.15066 20 1PZ 0.04727 0.29532 -0.00637 0.00453 -0.06993 21 9 H 1S 0.11079 0.31090 -0.01430 -0.02097 0.16631 22 10 H 1S -0.11086 0.31081 0.01476 -0.02058 0.16585 23 11 C 1S 0.03963 -0.14399 -0.02904 -0.01905 0.14525 24 1PX -0.12949 0.21983 0.00098 0.00910 -0.10814 25 1PY 0.22631 -0.08979 0.00237 -0.04001 0.40437 26 1PZ -0.02691 0.31172 -0.00537 -0.01843 0.08036 27 12 H 1S 0.24694 0.04565 0.02689 -0.02793 0.29848 28 13 H 1S -0.07528 -0.20580 0.01921 0.03893 -0.28640 29 14 C 1S -0.03947 -0.14412 0.02940 -0.01828 0.14518 30 1PX 0.13053 0.22045 -0.00114 0.00932 -0.11062 31 1PY 0.22558 0.08879 0.00151 0.04004 -0.40373 32 1PZ 0.02695 0.31194 0.00574 -0.01818 0.07935 33 15 H 1S -0.24697 0.04561 -0.02626 -0.02863 0.29832 34 16 H 1S 0.07520 -0.20587 -0.01999 0.03833 -0.28538 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23497 0.23825 1 1 C 1S -0.00708 -0.08884 0.09888 -0.47064 -0.02699 2 1PX -0.01919 -0.03850 0.02222 -0.13212 0.00484 3 1PY -0.00759 -0.02381 -0.06795 -0.03104 -0.04025 4 1PZ 0.00278 -0.01451 -0.01959 -0.06252 0.02912 5 2 H 1S 0.00439 0.03582 -0.10332 0.25264 0.01899 6 3 H 1S 0.00307 0.07149 -0.07793 0.40765 -0.02307 7 4 C 1S 0.00709 0.08894 0.09947 0.47096 0.02691 8 1PX 0.01915 0.03841 0.02273 0.13197 -0.00504 9 1PY -0.00768 -0.02391 0.06785 -0.03141 -0.04028 10 1PZ -0.00276 0.01449 -0.01959 0.06257 -0.02908 11 5 H 1S -0.00309 -0.07157 -0.07841 -0.40800 0.02311 12 6 H 1S -0.00438 -0.03593 -0.10370 -0.25292 -0.01887 13 7 C 1S 0.35232 0.34021 -0.00665 -0.07367 -0.15153 14 1PX 0.24875 -0.13147 -0.05825 0.04265 -0.07939 15 1PY -0.03207 0.05586 0.03324 0.00472 -0.28426 16 1PZ 0.17410 -0.15558 -0.08050 0.07045 -0.10163 17 8 C 1S -0.35190 -0.34061 -0.00627 0.07362 0.15140 18 1PX -0.24857 0.13166 -0.05830 -0.04248 0.07796 19 1PY -0.03054 0.05493 -0.03340 0.00494 -0.28472 20 1PZ -0.17385 0.15554 -0.08044 -0.07032 0.10173 21 9 H 1S -0.04815 -0.39961 -0.05155 0.11428 -0.11018 22 10 H 1S 0.04808 0.39994 -0.05153 -0.11410 0.11036 23 11 C 1S -0.21345 -0.16687 0.39963 -0.00863 -0.18676 24 1PX 0.23208 -0.01969 0.04544 0.01072 -0.05001 25 1PY -0.03975 -0.11536 -0.14250 0.01527 0.36998 26 1PZ 0.34149 -0.15104 0.14473 -0.01133 0.00772 27 12 H 1S 0.14825 -0.00103 -0.38411 0.00029 0.43441 28 13 H 1S -0.20138 0.31386 -0.32128 -0.00269 0.02488 29 14 C 1S 0.21320 0.16706 0.39985 0.00802 0.18632 30 1PX -0.23191 0.01892 0.04622 -0.01081 0.05172 31 1PY -0.03775 -0.11621 0.14265 0.01516 0.36957 32 1PZ -0.34145 0.15119 0.14484 0.01109 -0.00798 33 15 H 1S -0.14883 0.00159 -0.38457 0.00027 -0.43400 34 16 H 1S 0.20167 -0.31436 -0.32140 0.00324 -0.02438 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24447 0.24463 0.24927 1 1 C 1S -0.04508 -0.10726 -0.35966 -0.06485 2 1PX -0.00370 0.16409 -0.05145 0.01045 3 1PY 0.03324 -0.00606 0.27302 0.01614 4 1PZ 0.00748 0.45115 0.04821 -0.00092 5 2 H 1S 0.04565 0.42598 0.37508 0.05689 6 3 H 1S 0.04082 -0.27145 0.33121 0.05584 7 4 C 1S -0.04516 0.10828 -0.35876 0.06490 8 1PX -0.00384 -0.16394 -0.05298 -0.01039 9 1PY -0.03324 -0.00441 -0.27286 0.01623 10 1PZ 0.00748 -0.45107 0.04693 0.00092 11 5 H 1S 0.04088 0.27034 0.33145 -0.05588 12 6 H 1S 0.04571 -0.42686 0.37356 -0.05695 13 7 C 1S -0.29820 0.01254 0.01760 0.06281 14 1PX 0.06875 0.01054 -0.03854 -0.19811 15 1PY 0.24334 0.02371 -0.01486 -0.05142 16 1PZ 0.12825 0.01420 -0.02863 -0.26122 17 8 C 1S -0.29822 -0.01260 0.01758 -0.06284 18 1PX 0.06738 -0.01030 -0.03849 0.19787 19 1PY -0.24354 0.02372 0.01508 -0.05250 20 1PZ 0.12812 -0.01411 -0.02865 0.26133 21 9 H 1S 0.39642 0.01120 -0.05131 -0.28371 22 10 H 1S 0.39627 -0.01103 -0.05133 0.28382 23 11 C 1S 0.09228 -0.00149 0.10167 0.31167 24 1PX -0.12708 0.00450 0.04624 0.02372 25 1PY -0.14287 -0.02441 0.01114 0.08930 26 1PZ -0.22891 -0.01059 0.05695 0.17352 27 12 H 1S -0.19912 -0.02420 -0.06163 -0.10437 28 13 H 1S 0.17225 0.01633 -0.12835 -0.38421 29 14 C 1S 0.09234 0.00118 0.10168 -0.31171 30 1PX -0.12631 -0.00477 0.04617 -0.02329 31 1PY 0.14336 -0.02437 -0.01140 0.08974 32 1PZ -0.22879 0.01043 0.05695 -0.17365 33 15 H 1S -0.19900 0.02440 -0.06160 0.10416 34 16 H 1S 0.17205 -0.01596 -0.12836 0.38444 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX 0.01093 1.02281 3 1PY -0.05842 -0.00965 1.02280 4 1PZ -0.00605 0.03903 0.00806 1.11572 5 2 H 1S 0.55445 -0.14541 -0.39614 -0.69511 0.85615 6 3 H 1S 0.55474 0.38291 -0.39956 0.59513 -0.01059 7 4 C 1S 0.30559 -0.07275 0.49452 0.03030 -0.00744 8 1PX -0.07520 0.66179 0.04865 -0.22479 0.01688 9 1PY -0.49414 -0.05491 -0.64639 0.02059 0.01197 10 1PZ 0.03026 -0.22494 -0.01964 0.19363 0.00264 11 5 H 1S -0.00970 0.01898 -0.01504 -0.01897 0.07693 12 6 H 1S -0.00744 0.01680 -0.01207 0.00266 -0.02616 13 7 C 1S -0.00181 0.00221 0.00068 0.00571 0.00072 14 1PX -0.02103 -0.00763 0.02391 -0.00272 -0.02824 15 1PY -0.00423 0.00052 0.00592 -0.00783 -0.00421 16 1PZ 0.02367 0.01314 -0.02098 0.00323 0.02079 17 8 C 1S -0.00625 0.01331 0.00009 -0.00549 0.00161 18 1PX -0.03932 0.21618 0.02878 -0.08628 0.00248 19 1PY 0.00589 -0.02377 -0.00580 0.01131 0.00098 20 1PZ 0.02948 -0.17257 -0.02420 0.06742 -0.00104 21 9 H 1S 0.00421 -0.02530 -0.00136 0.00860 0.00669 22 10 H 1S 0.00346 -0.00330 -0.00006 0.00161 0.00308 23 11 C 1S 0.01371 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0.02261 -0.00576 -0.01086 16 1PZ 0.03350 0.02945 -0.17240 0.02503 0.06741 17 8 C 1S 0.00204 -0.00182 0.00220 -0.00069 0.00571 18 1PX 0.00865 -0.02101 -0.00775 -0.02386 -0.00270 19 1PY -0.00214 0.00434 -0.00045 0.00605 0.00785 20 1PZ -0.00719 0.02367 0.01326 0.02093 0.00324 21 9 H 1S 0.00014 0.00346 -0.00330 0.00007 0.00161 22 10 H 1S 0.00247 0.00421 -0.02530 0.00148 0.00861 23 11 C 1S -0.00044 -0.00426 0.03244 -0.00099 -0.01398 24 1PX 0.02487 0.00868 0.00877 0.02250 -0.00306 25 1PY 0.00033 -0.00410 0.00741 0.01010 -0.00282 26 1PZ -0.01252 -0.01254 0.01813 -0.01460 -0.00979 27 12 H 1S 0.00681 0.00903 0.00536 -0.01367 -0.00213 28 13 H 1S 0.00610 -0.00850 0.05381 -0.00747 -0.01926 29 14 C 1S 0.00896 0.01371 -0.13441 0.01973 0.04805 30 1PX 0.03434 0.10882 -0.39905 0.08667 0.17369 31 1PY -0.01425 -0.04850 0.14992 -0.01789 -0.05838 32 1PZ -0.02078 -0.06665 0.22173 -0.05041 -0.09426 33 15 H 1S -0.00197 -0.00497 0.00253 0.00106 -0.00023 34 16 H 1S 0.00585 0.00532 -0.02224 -0.00130 0.01235 11 12 13 14 15 11 5 H 1S 0.86255 12 6 H 1S -0.01059 0.85614 13 7 C 1S 0.00203 0.00161 1.10055 14 1PX 0.00864 0.00246 -0.05285 1.00966 15 1PY 0.00209 -0.00099 -0.02885 0.02687 0.99294 16 1PZ -0.00718 -0.00102 -0.03462 0.00532 0.02303 17 8 C 1S 0.00801 0.00072 0.28491 -0.01530 0.48762 18 1PX -0.03159 -0.02823 -0.01781 0.36966 -0.01621 19 1PY 0.00803 0.00437 -0.48752 0.01098 -0.64802 20 1PZ 0.03352 0.02079 0.03088 -0.24226 0.01718 21 9 H 1S 0.00247 0.00308 0.56720 -0.42656 -0.37892 22 10 H 1S 0.00015 0.00670 -0.01953 0.00761 -0.01995 23 11 C 1S 0.00896 0.00881 0.29857 0.36351 -0.23983 24 1PX 0.03442 0.03343 -0.33334 0.19818 0.30597 25 1PY 0.01409 0.01333 0.25703 0.34359 -0.06823 26 1PZ -0.02079 -0.01842 -0.27030 -0.51613 0.18207 27 12 H 1S -0.00197 -0.00233 -0.01343 -0.01602 0.00256 28 13 H 1S 0.00584 0.00252 0.00166 -0.02994 0.00615 29 14 C 1S -0.00044 0.00667 -0.00276 0.00706 -0.00750 30 1PX 0.02491 0.01391 0.00244 0.00224 0.02569 31 1PY -0.00047 -0.00275 0.01311 -0.01870 0.01552 32 1PZ -0.01254 -0.01083 -0.00890 0.01476 0.00065 33 15 H 1S 0.00680 0.00620 0.04892 -0.00290 0.06706 34 16 H 1S 0.00609 0.00105 -0.01652 0.03875 -0.01718 16 17 18 19 20 16 1PZ 1.05069 17 8 C 1S 0.03091 1.10055 18 1PX -0.24241 -0.05269 1.00945 19 1PY -0.01596 0.02912 -0.02697 0.99323 20 1PZ 0.31140 -0.03462 0.00516 -0.02307 1.05072 21 9 H 1S -0.56411 -0.01954 0.00770 0.01992 -0.00999 22 10 H 1S -0.01001 0.56718 -0.42454 0.38112 -0.56417 23 11 C 1S 0.25173 -0.00276 0.00710 0.00746 -0.01579 24 1PX -0.62742 0.00237 0.00219 -0.02562 0.02080 25 1PY 0.12927 -0.01311 0.01880 0.01554 -0.00119 26 1PZ 0.07706 -0.00890 0.01477 -0.00072 -0.01488 27 12 H 1S -0.00266 0.04892 -0.00328 -0.06704 0.00974 28 13 H 1S 0.00068 -0.01652 0.03886 0.01698 -0.03439 29 14 C 1S -0.01581 0.29855 0.36466 0.23794 0.25178 30 1PX 0.02078 -0.33459 0.19501 -0.30728 -0.62800 31 1PY 0.00108 -0.25533 -0.34483 -0.06492 -0.12619 32 1PZ -0.01487 -0.27041 -0.51708 -0.17949 0.07682 33 15 H 1S 0.00971 -0.01343 -0.01604 -0.00248 -0.00266 34 16 H 1S -0.03437 0.00167 -0.02994 -0.00599 0.00068 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S -0.01511 0.86250 23 11 C 1S -0.01270 0.03982 1.12397 24 1PX 0.01417 -0.05905 0.03113 0.98524 25 1PY -0.00706 0.02683 -0.03055 0.00320 1.08811 26 1PZ 0.02011 -0.01999 0.03542 0.02450 0.04789 27 12 H 1S -0.01992 -0.01274 0.55284 0.07075 -0.80691 28 13 H 1S 0.07760 0.00759 0.55218 0.24769 0.30568 29 14 C 1S 0.03983 -0.01270 -0.03373 -0.04143 -0.02934 30 1PX -0.05917 0.01419 -0.04130 -0.22933 -0.07164 31 1PY -0.02654 0.00698 0.02955 0.07287 0.02696 32 1PZ -0.02002 0.02012 0.01852 0.12806 0.04429 33 15 H 1S -0.01274 -0.01992 0.01342 0.01324 0.00992 34 16 H 1S 0.00758 0.07759 0.00453 0.00090 0.01640 26 27 28 29 30 26 1PZ 1.07116 27 12 H 1S -0.10583 0.86535 28 13 H 1S 0.70775 -0.00632 0.85079 29 14 C 1S 0.01851 0.01342 0.00452 1.12397 30 1PX 0.12788 0.01320 0.00082 0.03125 0.98516 31 1PY -0.04491 -0.00998 -0.01639 0.03042 -0.00268 32 1PZ -0.11505 -0.00218 0.00240 0.03546 0.02428 33 15 H 1S -0.00218 0.00220 0.00060 0.55286 0.07478 34 16 H 1S 0.00242 0.00059 0.04877 0.55218 0.24604 31 32 33 34 31 1PY 1.08814 32 1PZ -0.04799 1.07114 33 15 H 1S 0.80654 -0.10568 0.86534 34 16 H 1S -0.30709 0.70772 -0.00635 0.85079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11900 2 1PX 0.00000 1.02281 3 1PY 0.00000 0.00000 1.02280 4 1PZ 0.00000 0.00000 0.00000 1.11572 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85615 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.11899 8 1PX 0.00000 0.00000 1.02288 9 1PY 0.00000 0.00000 0.00000 1.02273 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.11573 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 0.86255 12 6 H 1S 0.00000 0.85614 13 7 C 1S 0.00000 0.00000 1.10055 14 1PX 0.00000 0.00000 0.00000 1.00966 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99294 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.05069 17 8 C 1S 0.00000 1.10055 18 1PX 0.00000 0.00000 1.00945 19 1PY 0.00000 0.00000 0.00000 0.99323 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05072 21 9 H 1S 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 9 H 1S 0.86250 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.12397 24 1PX 0.00000 0.00000 0.00000 0.98524 25 1PY 0.00000 0.00000 0.00000 0.00000 1.08811 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1.07116 27 12 H 1S 0.00000 0.86535 28 13 H 1S 0.00000 0.00000 0.85079 29 14 C 1S 0.00000 0.00000 0.00000 1.12397 30 1PX 0.00000 0.00000 0.00000 0.00000 0.98516 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.08814 32 1PZ 0.00000 1.07114 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 1.02281 3 1PY 1.02280 4 1PZ 1.11572 5 2 H 1S 0.85615 6 3 H 1S 0.86255 7 4 C 1S 1.11899 8 1PX 1.02288 9 1PY 1.02273 10 1PZ 1.11573 11 5 H 1S 0.86255 12 6 H 1S 0.85614 13 7 C 1S 1.10055 14 1PX 1.00966 15 1PY 0.99294 16 1PZ 1.05069 17 8 C 1S 1.10055 18 1PX 1.00945 19 1PY 0.99323 20 1PZ 1.05072 21 9 H 1S 0.86250 22 10 H 1S 0.86250 23 11 C 1S 1.12397 24 1PX 0.98524 25 1PY 1.08811 26 1PZ 1.07116 27 12 H 1S 0.86535 28 13 H 1S 0.85079 29 14 C 1S 1.12397 30 1PX 0.98516 31 1PY 1.08814 32 1PZ 1.07114 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 4.280334 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856146 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862554 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280335 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862552 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856139 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 H 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 C 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 4.153840 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153949 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862499 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862499 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.268484 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865347 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 9 H 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 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850788 0.000000 0.000000 0.000000 14 C 0.000000 4.268400 0.000000 0.000000 15 H 0.000000 0.000000 0.865338 0.000000 16 H 0.000000 0.000000 0.000000 0.850795 Mulliken charges: 1 1 C -0.280334 2 H 0.143854 3 H 0.137446 4 C -0.280335 5 H 0.137448 6 H 0.143861 7 C -0.153840 8 C -0.153949 9 H 0.137501 10 H 0.137501 11 C -0.268484 12 H 0.134653 13 H 0.149212 14 C -0.268400 15 H 0.134662 16 H 0.149205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000965 4 C 0.000974 7 C -0.016339 8 C -0.016448 11 C 0.015380 14 C 0.015467 APT charges: 1 1 C -0.303711 2 H 0.135688 3 H 0.150697 4 C -0.303777 5 H 0.150719 6 H 0.135725 7 C -0.194212 8 C -0.194509 9 H 0.154270 10 H 0.154267 11 C -0.219913 12 H 0.154936 13 H 0.122265 14 C -0.219712 15 H 0.154953 16 H 0.122238 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017326 4 C -0.017333 7 C -0.039943 8 C -0.040243 11 C 0.057288 14 C 0.057479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5313 Y= -0.0010 Z= 0.1478 Tot= 0.5514 N-N= 1.440460597848D+02 E-N=-2.461418101656D+02 KE=-2.102714445145D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075201 2 O -0.952695 -0.971456 3 O -0.926237 -0.941274 4 O -0.805974 -0.818327 5 O -0.751848 -0.777575 6 O -0.656504 -0.680205 7 O -0.619257 -0.613078 8 O -0.588264 -0.586500 9 O -0.530494 -0.499588 10 O -0.512350 -0.489806 11 O -0.501754 -0.505160 12 O -0.462285 -0.453818 13 O -0.461051 -0.480585 14 O -0.440209 -0.447700 15 O -0.429254 -0.457717 16 O -0.327542 -0.360848 17 O -0.325346 -0.354734 18 V 0.017309 -0.260079 19 V 0.030677 -0.254560 20 V 0.098256 -0.218329 21 V 0.184946 -0.168048 22 V 0.193665 -0.188145 23 V 0.209710 -0.151719 24 V 0.210104 -0.237047 25 V 0.216291 -0.211583 26 V 0.218235 -0.178870 27 V 0.224916 -0.243711 28 V 0.229021 -0.244551 29 V 0.234967 -0.245831 30 V 0.238250 -0.189000 31 V 0.239730 -0.207068 32 V 0.244467 -0.201747 33 V 0.244627 -0.228598 34 V 0.249274 -0.209646 Total kinetic energy from orbitals=-2.102714445145D+01 Exact polarizability: 62.749 0.016 67.160 6.723 -0.018 33.557 Approx polarizability: 52.463 0.022 60.152 7.651 -0.020 24.970 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 --- -948.1648 -5.4624 -3.7435 -1.0293 -0.0062 0.3079 Low frequencies --- 1.5827 144.8367 200.5268 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5153491 4.9026442 3.6322182 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 -- -948.1648 144.8367 200.5268 Red. masses -- 6.8319 2.0447 4.7285 Frc consts -- 3.6187 0.0253 0.1120 IR Inten -- 15.7282 0.5749 2.1990 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 0.02 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 -0.01 0.21 0.09 5 1 -0.19 0.05 0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 6 1 -0.19 0.05 0.08 -0.20 -0.21 -0.30 0.17 0.30 0.09 7 6 0.03 -0.11 0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 8 6 0.03 0.11 0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 9 1 0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 10 1 0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 11 6 -0.33 -0.09 0.09 -0.07 -0.05 -0.05 -0.24 -0.14 0.10 12 1 -0.10 -0.06 0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 13 1 0.25 0.07 -0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 14 6 -0.33 0.09 0.09 0.07 -0.05 0.05 0.24 -0.15 -0.10 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 -0.11 -0.01 4 5 6 A A A Frequencies -- 272.2629 354.9914 406.7229 Red. masses -- 2.6564 2.7489 2.0292 Frc consts -- 0.1160 0.2041 0.1978 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 0.03 -0.01 0.13 0.09 0.01 0.01 -0.17 0.03 0.01 6 1 0.20 0.00 0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 7 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 8 6 -0.14 0.00 0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 9 1 -0.33 0.04 0.21 -0.19 -0.10 0.10 -0.39 -0.01 0.36 10 1 -0.33 -0.04 0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 11 6 0.03 -0.07 -0.16 0.02 0.22 0.01 0.05 0.01 -0.06 12 1 0.03 -0.06 -0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 13 1 0.12 -0.22 -0.14 0.02 0.47 -0.07 0.28 -0.02 -0.13 14 6 0.03 0.07 -0.16 0.02 -0.22 0.01 -0.05 0.01 0.06 15 1 0.03 0.06 -0.35 0.09 -0.21 0.26 0.06 0.00 0.09 16 1 0.13 0.22 -0.14 0.02 -0.47 -0.07 -0.29 -0.02 0.13 7 8 9 A A A Frequencies -- 467.3970 592.3514 661.7972 Red. masses -- 3.6317 2.3564 1.0869 Frc consts -- 0.4674 0.4871 0.2805 IR Inten -- 3.5636 3.2293 5.9855 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 -0.08 -0.08 3 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 4 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 5 1 -0.30 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.07 0.29 6 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.07 -0.08 7 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 8 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 9 1 0.25 0.07 -0.22 0.22 0.04 0.08 0.03 0.00 -0.01 10 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 11 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 12 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 13 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 14 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 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 -- 712.8082 796.6910 863.0588 Red. masses -- 1.1618 1.2234 1.0314 Frc consts -- 0.3478 0.4575 0.4526 IR Inten -- 23.7680 0.0022 9.0622 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 0.05 0.42 -0.26 3 1 0.04 -0.01 -0.04 0.06 -0.02 -0.04 -0.22 -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 0.04 0.01 -0.04 -0.06 -0.02 0.04 -0.21 0.42 -0.16 6 1 -0.01 -0.02 -0.02 -0.03 0.02 0.03 0.04 -0.42 -0.26 7 6 -0.05 0.01 0.03 -0.07 -0.02 0.03 0.01 0.00 0.00 8 6 -0.05 -0.01 0.03 0.07 -0.02 -0.03 0.01 0.00 0.00 9 1 0.28 0.02 -0.24 0.05 -0.01 -0.06 -0.03 0.00 0.03 10 1 0.28 -0.03 -0.24 -0.05 -0.01 0.06 -0.03 0.00 0.03 11 6 0.00 0.04 0.02 -0.02 0.03 0.03 0.00 0.00 0.00 12 1 0.32 0.10 -0.31 0.40 0.11 -0.33 0.00 0.00 0.00 13 1 -0.29 -0.16 0.18 -0.36 -0.14 0.20 -0.02 0.01 0.01 14 6 -0.01 -0.04 0.02 0.02 0.03 -0.03 0.00 0.00 0.00 15 1 0.32 -0.10 -0.31 -0.40 0.11 0.33 0.00 0.00 0.00 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 -- 897.9792 924.1956 926.9923 Red. masses -- 1.2694 1.1337 1.0662 Frc consts -- 0.6031 0.5705 0.5398 IR Inten -- 8.9227 26.7518 0.8771 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 -0.24 0.01 0.07 -0.10 -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 -0.02 0.25 4 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 5 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.03 -0.25 6 1 -0.23 -0.01 0.07 -0.09 0.02 0.03 -0.46 0.02 0.13 7 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 8 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 9 1 0.20 0.06 -0.19 -0.33 -0.02 0.27 0.00 -0.02 0.03 10 1 0.20 -0.06 -0.19 -0.33 0.02 0.27 0.00 -0.02 -0.03 11 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 12 1 0.32 0.02 0.06 0.45 0.02 -0.02 0.01 0.00 0.02 13 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.05 0.01 0.02 14 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 15 1 0.32 -0.02 0.06 0.45 -0.03 -0.02 -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 -- 954.7126 973.5243 1035.5890 Red. masses -- 1.3240 1.4213 1.1318 Frc consts -- 0.7110 0.7936 0.7151 IR Inten -- 5.4653 2.0701 0.7586 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 0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 0.05 0.16 6 1 0.21 -0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 0.10 7 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 -0.01 0.02 0.02 8 6 -0.04 0.02 0.03 -0.10 0.02 0.08 0.01 0.02 -0.02 9 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 -0.03 0.07 0.00 10 1 0.10 -0.11 -0.17 0.48 -0.04 -0.42 0.03 0.07 0.00 11 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 0.03 -0.03 -0.02 12 1 0.04 -0.11 0.42 0.17 0.01 -0.05 -0.20 -0.07 0.27 13 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 -0.39 -0.02 0.12 14 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 -0.03 -0.03 0.02 15 1 0.04 0.11 0.42 -0.17 0.01 0.05 0.20 -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 -- 1047.8098 1092.2543 1092.6308 Red. masses -- 1.4831 1.2146 1.3299 Frc consts -- 0.9594 0.8538 0.9355 IR Inten -- 10.1568 110.2068 3.3355 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 -0.05 -0.01 0.02 0.08 0.01 -0.02 2 1 0.20 0.04 -0.05 0.40 0.08 -0.11 -0.30 0.00 0.06 3 1 0.13 0.01 -0.08 0.33 0.08 -0.17 -0.23 -0.08 0.11 4 6 0.03 0.00 -0.01 -0.04 0.01 0.02 -0.09 0.01 0.02 5 1 -0.13 0.02 0.08 0.28 -0.06 -0.14 0.30 -0.10 -0.15 6 1 -0.20 0.04 0.05 0.33 -0.08 -0.10 0.38 -0.02 -0.08 7 6 -0.01 -0.06 -0.07 0.00 -0.01 -0.03 -0.01 -0.02 0.00 8 6 0.01 -0.06 0.07 0.00 0.02 -0.02 0.01 -0.01 -0.01 9 1 -0.04 -0.20 0.06 0.00 -0.05 0.00 0.00 -0.08 0.04 10 1 0.04 -0.20 -0.06 0.00 0.07 0.01 0.00 -0.07 -0.04 11 6 -0.01 0.10 0.04 -0.06 -0.02 0.05 0.05 0.03 -0.03 12 1 -0.39 0.05 -0.28 0.29 0.04 -0.16 -0.29 -0.03 0.08 13 1 0.15 -0.31 0.10 0.36 0.06 -0.13 -0.28 -0.13 0.13 14 6 0.01 0.10 -0.04 -0.05 0.01 0.04 -0.07 0.04 0.04 15 1 0.39 0.05 0.28 0.22 -0.04 -0.14 0.35 -0.04 -0.11 16 1 -0.15 -0.31 -0.10 0.29 -0.04 -0.10 0.36 -0.14 -0.16 22 23 24 A A A Frequencies -- 1132.3909 1176.4792 1247.8642 Red. masses -- 1.4928 1.2991 1.1549 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3254 3.2345 0.8776 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 -0.01 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 0.14 -0.46 0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 6 1 -0.03 0.44 0.17 0.04 0.00 -0.01 0.01 0.01 0.01 7 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 8 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 9 1 0.01 0.01 -0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 10 1 -0.01 0.01 0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 11 6 -0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 12 1 0.03 0.00 -0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 13 1 0.07 0.04 -0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 14 6 0.01 0.00 0.00 -0.04 -0.04 -0.02 -0.05 0.00 -0.05 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 -- 1298.0930 1306.1473 1324.1442 Red. masses -- 1.1635 1.0426 1.1123 Frc consts -- 1.1551 1.0480 1.1491 IR Inten -- 4.1919 0.3222 23.8570 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 0.00 -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 0.29 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.07 0.00 5 1 0.03 0.00 -0.02 0.08 -0.43 0.23 -0.07 0.39 -0.28 6 1 0.02 0.01 0.00 -0.11 -0.44 -0.22 0.15 0.41 0.26 7 6 0.04 0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 8 6 0.04 -0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 10 1 0.19 0.29 0.16 0.00 0.01 0.01 0.00 -0.01 0.00 11 6 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 12 1 -0.16 0.02 -0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 13 1 -0.19 0.42 -0.12 -0.04 -0.02 0.01 0.01 0.02 -0.01 14 6 -0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.16 -0.01 -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 -- 1328.2257 1388.7615 1444.1821 Red. masses -- 1.1035 2.1702 3.9048 Frc consts -- 1.1471 2.4661 4.7984 IR Inten -- 9.6969 15.5328 1.3769 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 -0.06 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 0.00 -0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 6 1 0.00 0.02 0.01 -0.08 -0.03 -0.02 0.30 0.05 0.12 7 6 -0.02 0.03 -0.03 -0.07 -0.12 -0.06 0.05 -0.22 0.04 8 6 0.02 0.03 0.03 -0.07 0.12 -0.07 0.05 0.21 0.04 9 1 0.05 -0.17 0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 10 1 -0.06 -0.17 -0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 11 6 -0.03 0.02 -0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 12 1 0.26 0.00 0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 13 1 0.15 -0.44 0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 14 6 0.03 0.02 0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 15 1 -0.26 0.01 -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 -- 1606.1058 1609.8431 2704.7489 Red. masses -- 8.9530 7.0493 1.0872 Frc consts -- 13.6071 10.7637 4.6861 IR Inten -- 1.6031 0.1670 0.7707 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.39 -0.01 0.01 0.01 -0.01 -0.02 0.00 -0.05 2 1 0.08 0.00 0.19 0.00 -0.02 0.02 0.06 0.26 0.39 3 1 -0.11 0.00 -0.18 -0.06 -0.03 0.02 0.24 -0.27 0.33 4 6 0.01 -0.39 -0.01 -0.01 0.01 0.01 0.02 0.00 0.05 5 1 -0.11 0.01 -0.18 0.05 -0.03 -0.02 -0.24 -0.27 -0.33 6 1 0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 0.26 -0.39 7 6 -0.14 0.35 -0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 8 6 -0.14 -0.35 -0.12 0.25 0.21 0.23 0.00 0.00 0.00 9 1 0.01 0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 10 1 0.01 -0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 11 6 0.12 -0.15 0.13 0.20 -0.19 0.20 0.00 0.01 0.01 12 1 0.05 -0.09 0.05 -0.02 -0.16 -0.09 0.01 -0.09 0.00 13 1 0.11 0.13 0.01 0.09 0.16 0.09 -0.05 -0.05 -0.14 14 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 15 1 0.05 0.09 0.04 0.02 -0.16 0.09 -0.01 -0.08 0.00 16 1 0.11 -0.14 0.01 -0.09 0.16 -0.09 0.05 -0.05 0.13 34 35 36 A A A Frequencies -- 2708.7316 2711.7543 2735.8812 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7092 4.7169 4.8811 IR Inten -- 26.4225 10.0291 86.9454 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 -0.01 -0.02 -0.02 -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 0.35 4 6 0.00 0.00 0.01 -0.01 0.00 -0.01 -0.03 0.00 -0.06 5 1 -0.03 -0.04 -0.05 0.06 0.07 0.09 0.24 0.29 0.34 6 1 0.00 0.02 -0.02 0.01 -0.07 0.10 0.06 -0.27 0.39 7 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 8 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 9 1 -0.09 -0.08 -0.12 0.11 0.09 0.13 -0.02 -0.02 -0.02 10 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 -0.02 0.02 -0.02 11 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 12 1 -0.05 0.36 0.01 0.05 -0.36 -0.01 -0.01 0.06 0.00 13 1 0.18 0.17 0.54 -0.16 -0.15 -0.47 0.01 0.01 0.03 14 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.01 0.00 15 1 -0.05 -0.35 0.01 -0.06 -0.38 0.02 -0.01 -0.06 0.00 16 1 0.17 -0.16 0.51 0.17 -0.16 0.50 0.01 -0.01 0.03 37 38 39 A A A Frequencies -- 2752.0896 2758.5030 2762.6272 Red. masses -- 1.0730 1.0531 1.0516 Frc consts -- 4.7882 4.7213 4.7289 IR Inten -- 65.8715 90.8985 28.4864 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 0.19 -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 -0.01 -0.02 -0.19 -0.19 -0.28 0.11 0.11 0.16 6 1 0.01 -0.02 0.04 0.07 -0.21 0.36 -0.04 0.13 -0.21 7 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 8 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 9 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 0.02 0.02 0.02 10 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 -0.01 0.01 -0.02 11 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 0.03 -0.02 12 1 0.02 -0.16 -0.01 0.03 -0.28 -0.03 0.06 -0.50 -0.05 13 1 -0.04 -0.03 -0.11 0.02 0.03 0.07 0.11 0.13 0.32 14 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 0.03 0.02 15 1 -0.02 -0.16 0.01 0.04 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 -- 2763.7823 2771.7086 2774.2104 Red. masses -- 1.0705 1.0499 1.0525 Frc consts -- 4.8175 4.7522 4.7724 IR Inten -- 117.9022 24.8291 140.5928 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 -0.12 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 -0.07 -0.08 -0.11 -0.12 -0.13 -0.18 0.21 0.22 0.31 6 1 0.03 -0.10 0.17 0.04 -0.12 0.20 -0.07 0.22 -0.37 7 6 -0.03 -0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 8 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 9 1 0.33 0.29 0.42 0.04 0.03 0.04 -0.04 -0.03 -0.05 10 1 0.33 -0.29 0.42 0.04 -0.03 0.04 0.04 -0.03 0.05 11 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 0.01 -0.01 0.01 12 1 0.01 -0.10 -0.01 -0.06 0.51 0.05 -0.03 0.26 0.03 13 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 -0.06 -0.07 -0.18 14 6 -0.01 0.00 -0.02 0.01 0.03 0.02 -0.01 -0.01 -0.01 15 1 0.01 0.10 -0.02 -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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.26248 466.81265 734.97678 X 0.99964 0.00105 0.02686 Y -0.00104 1.00000 -0.00008 Z -0.02686 0.00005 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21112 0.18554 0.11785 Rotational constants (GHZ): 4.39899 3.86609 2.45551 1 imaginary frequencies ignored. Zero-point vibrational energy 339293.3 (Joules/Mol) 81.09304 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.39 288.51 391.73 510.75 585.18 (Kelvin) 672.48 852.26 952.18 1025.57 1146.26 1241.75 1291.99 1329.71 1333.73 1373.62 1400.68 1489.98 1507.56 1571.51 1572.05 1629.26 1692.69 1795.40 1867.66 1879.25 1905.15 1911.02 1998.12 2077.85 2310.83 2316.20 3891.53 3897.26 3901.60 3936.32 3959.64 3968.87 3974.80 3976.46 3987.87 3991.46 Zero-point correction= 0.129230 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099764 Sum of electronic and zero-point Energies= 0.242090 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212624 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.779 77.514 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.817 11.939 Vibration 1 0.616 1.908 2.739 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 0.771 1.456 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 0.129377D-45 -45.888144 -105.661357 Total V=0 0.357598D+14 13.553395 31.207846 Vib (Bot) 0.329589D-58 -58.482027 -134.659844 Vib (Bot) 1 0.140204D+01 0.146759 0.337926 Vib (Bot) 2 0.994157D+00 -0.002545 -0.005860 Vib (Bot) 3 0.709013D+00 -0.149346 -0.343882 Vib (Bot) 4 0.518038D+00 -0.285638 -0.657707 Vib (Bot) 5 0.436058D+00 -0.360455 -0.829979 Vib (Bot) 6 0.361670D+00 -0.441687 -1.017022 Vib (Bot) 7 0.254061D+00 -0.595063 -1.370182 Vib (V=0) 0.910988D+01 0.959512 2.209359 Vib (V=0) 1 0.198852D+01 0.298531 0.687393 Vib (V=0) 2 0.161281D+01 0.207583 0.477979 Vib (V=0) 3 0.136758D+01 0.135953 0.313044 Vib (V=0) 4 0.121997D+01 0.086351 0.198830 Vib (V=0) 5 0.116344D+01 0.065742 0.151377 Vib (V=0) 6 0.111709D+01 0.048090 0.110731 Vib (V=0) 7 0.106084D+01 0.025652 0.059066 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134303D+06 5.128085 11.807853 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011899 0.000016311 0.000059728 2 1 0.000004584 -0.000029474 -0.000001553 3 1 0.000000042 -0.000007254 -0.000016879 4 6 -0.000030359 0.000003113 -0.000004433 5 1 0.000000814 0.000004405 -0.000004464 6 1 0.000016580 -0.000006013 0.000024497 7 6 -0.000049750 -0.000033973 -0.000000866 8 6 0.000049628 0.000059626 -0.000023515 9 1 -0.000001583 -0.000006655 0.000012025 10 1 0.000007030 0.000004937 0.000003453 11 6 -0.000023548 -0.000016314 -0.000039457 12 1 0.000002890 0.000000274 0.000009755 13 1 0.000029039 0.000006685 0.000017068 14 6 0.000025390 -0.000000301 -0.000021555 15 1 -0.000000872 0.000000965 -0.000009648 16 1 -0.000017986 0.000003668 -0.000004157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059728 RMS 0.000021796 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000071915 RMS 0.000010839 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 --- -0.11018 0.00225 0.00648 0.00770 0.00990 Eigenvalues --- 0.01116 0.01319 0.01404 0.01535 0.01651 Eigenvalues --- 0.01884 0.02195 0.02294 0.02466 0.02894 Eigenvalues --- 0.03421 0.04131 0.04331 0.04943 0.05236 Eigenvalues --- 0.06384 0.06483 0.07621 0.08352 0.09400 Eigenvalues --- 0.10745 0.10962 0.13414 0.20602 0.20864 Eigenvalues --- 0.23192 0.24605 0.25953 0.26541 0.26960 Eigenvalues --- 0.27506 0.27670 0.27867 0.39173 0.55710 Eigenvalues --- 0.55899 0.64771 Eigenvectors required to have negative eigenvalues: R10 R5 R9 D8 A30 1 0.28558 0.25363 0.23183 0.21525 -0.21027 R4 A34 A22 D4 A26 1 0.20840 0.20557 -0.18721 -0.18433 0.18275 Angle between quadratic step and forces= 70.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022901 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04711 0.00002 0.00000 0.00009 0.00009 2.04720 R2 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R3 2.61104 0.00001 0.00000 0.00010 0.00010 2.61114 R4 4.40871 0.00000 0.00000 -0.00033 -0.00033 4.40839 R5 4.49261 0.00002 0.00000 -0.00015 -0.00015 4.49246 R6 4.30006 0.00000 0.00000 -0.00019 -0.00019 4.29987 R7 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R8 2.04711 0.00002 0.00000 0.00009 0.00009 2.04720 R9 4.40836 0.00001 0.00000 0.00002 0.00002 4.40839 R10 4.49178 0.00003 0.00000 0.00068 0.00068 4.49246 R11 2.66653 0.00007 0.00000 0.00007 0.00007 2.66661 R12 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R13 2.60730 0.00000 0.00000 0.00008 0.00008 2.60738 R14 2.05918 0.00001 0.00000 -0.00001 -0.00001 2.05918 R15 2.60733 0.00000 0.00000 0.00005 0.00005 2.60738 R16 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R17 2.05143 -0.00001 0.00000 -0.00003 -0.00003 2.05141 R18 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R19 2.05133 0.00002 0.00000 0.00008 0.00008 2.05141 A1 1.99329 -0.00001 0.00000 -0.00005 -0.00005 1.99325 A2 2.10566 0.00002 0.00000 0.00008 0.00008 2.10574 A3 2.04267 -0.00001 0.00000 0.00030 0.00030 2.04296 A4 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A5 1.72153 -0.00001 0.00000 -0.00040 -0.00040 1.72113 A6 1.09662 0.00000 0.00000 -0.00026 -0.00026 1.09635 A7 2.11010 0.00000 0.00000 0.00003 0.00003 2.11013 A8 2.10591 0.00000 0.00000 -0.00017 -0.00017 2.10574 A9 1.72104 0.00001 0.00000 0.00008 0.00008 1.72113 A10 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 A11 1.28246 0.00000 0.00000 -0.00011 -0.00011 1.28235 A12 2.04265 -0.00001 0.00000 0.00031 0.00031 2.04296 A13 1.09659 0.00001 0.00000 -0.00023 -0.00023 1.09635 A14 2.06539 0.00000 0.00000 0.00006 0.00006 2.06545 A15 2.10689 0.00001 0.00000 -0.00005 -0.00005 2.10684 A16 2.09689 -0.00001 0.00000 -0.00003 -0.00003 2.09686 A17 2.06533 0.00002 0.00000 0.00012 0.00012 2.06545 A18 2.10702 -0.00002 0.00000 -0.00018 -0.00018 2.10684 A19 2.09682 0.00000 0.00000 0.00004 0.00004 2.09686 A20 1.57646 0.00001 0.00000 0.00005 0.00005 1.57650 A21 1.49540 -0.00001 0.00000 -0.00019 -0.00019 1.49520 A22 1.98629 0.00000 0.00000 0.00023 0.00023 1.98652 A23 2.11109 0.00000 0.00000 0.00003 0.00003 2.11113 A24 2.12550 -0.00001 0.00000 -0.00030 -0.00030 2.12521 A25 1.97838 0.00001 0.00000 0.00024 0.00024 1.97862 A26 1.13293 0.00001 0.00000 -0.00019 -0.00019 1.13274 A27 1.42025 0.00000 0.00000 -0.00030 -0.00030 1.41994 A28 1.57650 0.00001 0.00000 0.00000 0.00000 1.57650 A29 1.49491 0.00001 0.00000 0.00029 0.00029 1.49520 A30 1.98663 -0.00001 0.00000 -0.00011 -0.00011 1.98652 A31 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A32 2.12523 0.00000 0.00000 -0.00002 -0.00002 2.12521 A33 1.97867 0.00000 0.00000 -0.00006 -0.00006 1.97862 A34 1.13269 0.00001 0.00000 0.00005 0.00005 1.13274 D1 1.56394 -0.00001 0.00000 -0.00001 -0.00001 1.56393 D2 -1.97822 0.00001 0.00000 0.00007 0.00007 -1.97815 D3 0.11422 0.00000 0.00000 -0.00016 -0.00016 0.11406 D4 -2.71431 -0.00001 0.00000 0.00002 0.00002 -2.71429 D5 0.00028 -0.00001 0.00000 -0.00028 -0.00028 0.00000 D6 2.24515 -0.00001 0.00000 0.00010 0.00010 2.24525 D7 -0.00010 0.00001 0.00000 0.00010 0.00010 0.00000 D8 2.71449 0.00001 0.00000 -0.00021 -0.00021 2.71429 D9 -1.32382 0.00001 0.00000 0.00017 0.00017 -1.32365 D10 1.32373 0.00000 0.00000 -0.00008 -0.00008 1.32365 D11 -2.24487 0.00000 0.00000 -0.00038 -0.00038 -2.24525 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.24771 0.00000 0.00000 0.00037 0.00037 -0.24734 D14 2.03904 0.00001 0.00000 0.00034 0.00034 2.03937 D15 1.94652 0.00000 0.00000 0.00013 0.00013 1.94665 D16 -2.22435 0.00000 0.00000 0.00017 0.00017 -2.22419 D17 -0.24077 0.00000 0.00000 0.00037 0.00037 -0.24041 D18 1.97786 0.00000 0.00000 0.00029 0.00029 1.97815 D19 -1.56394 0.00001 0.00000 0.00001 0.00001 -1.56393 D20 -0.11408 0.00000 0.00000 0.00002 0.00002 -0.11406 D21 -2.03928 0.00000 0.00000 -0.00009 -0.00009 -2.03937 D22 2.15314 0.00000 0.00000 -0.00011 -0.00011 2.15304 D23 0.24739 0.00000 0.00000 -0.00005 -0.00005 0.24734 D24 -1.94661 0.00000 0.00000 -0.00004 -0.00004 -1.94665 D25 2.22423 0.00000 0.00000 -0.00004 -0.00004 2.22419 D26 0.24050 0.00000 0.00000 -0.00010 -0.00010 0.24041 D27 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D28 -2.96295 0.00000 0.00000 0.00034 0.00034 -2.96261 D29 2.96252 0.00000 0.00000 0.00010 0.00010 2.96261 D30 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D31 -1.48513 -0.00001 0.00000 -0.00041 -0.00041 -1.48554 D32 -2.97138 0.00000 0.00000 -0.00021 -0.00021 -2.97159 D33 0.58445 -0.00001 0.00000 -0.00020 -0.00020 0.58425 D34 1.47438 -0.00001 0.00000 -0.00052 -0.00052 1.47386 D35 -0.01187 0.00000 0.00000 -0.00032 -0.00032 -0.01219 D36 -2.73922 -0.00001 0.00000 -0.00031 -0.00031 -2.73953 D37 1.48586 -0.00001 0.00000 -0.00032 -0.00032 1.48554 D38 2.97157 0.00000 0.00000 0.00002 0.00002 2.97159 D39 -0.58407 0.00000 0.00000 -0.00018 -0.00018 -0.58425 D40 -1.47366 -0.00001 0.00000 -0.00020 -0.00020 -1.47386 D41 0.01204 0.00001 0.00000 0.00015 0.00015 0.01219 D42 2.73959 0.00001 0.00000 -0.00006 -0.00006 2.73953 D43 0.10898 0.00000 0.00000 -0.00016 -0.00016 0.10883 D44 -0.28651 0.00000 0.00000 -0.00033 -0.00033 -0.28684 D45 -1.74627 0.00000 0.00000 -0.00021 -0.00021 -1.74647 D46 -2.14176 0.00000 0.00000 -0.00038 -0.00038 -2.14214 D47 1.78076 -0.00001 0.00000 -0.00016 -0.00016 1.78059 D48 1.38526 -0.00001 0.00000 -0.00033 -0.00033 1.38493 D49 -0.10888 0.00000 0.00000 0.00006 0.00006 -0.10883 D50 1.74652 0.00000 0.00000 -0.00004 -0.00004 1.74647 D51 -1.78038 0.00000 0.00000 -0.00021 -0.00021 -1.78060 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000900 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-3.826995D-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) 1.3817 -DE/DX = 0.0 ! ! R4 R(1,13) 2.333 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3774 -DE/DX = 0.0 ! ! R6 R(3,13) 2.2755 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R9 R(4,16) 2.3328 -DE/DX = 0.0 ! ! R10 R(6,14) 2.3769 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4111 -DE/DX = 0.0001 ! ! R12 R(7,9) 1.0897 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3797 -DE/DX = 0.0 ! ! R14 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R15 R(8,14) 1.3797 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0819 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0856 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0819 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2072 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6457 -DE/DX = 0.0 ! ! A3 A(2,1,13) 117.0361 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9015 -DE/DX = 0.0 ! ! A5 A(4,1,13) 98.6363 -DE/DX = 0.0 ! ! A6 A(1,2,11) 62.8315 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.8996 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.6599 -DE/DX = 0.0 ! ! A9 A(1,4,16) 98.6086 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.203 -DE/DX = 0.0 ! ! A11 A(5,4,16) 73.4795 -DE/DX = 0.0 ! ! A12 A(6,4,16) 117.0354 -DE/DX = 0.0 ! ! A13 A(4,6,14) 62.8298 -DE/DX = 0.0 ! ! A14 A(8,7,9) 118.3384 -DE/DX = 0.0 ! ! A15 A(8,7,11) 120.7157 -DE/DX = 0.0 ! ! A16 A(9,7,11) 120.1428 -DE/DX = 0.0 ! ! A17 A(7,8,10) 118.3347 -DE/DX = 0.0 ! ! A18 A(7,8,14) 120.7234 -DE/DX = 0.0 ! ! A19 A(10,8,14) 120.1389 -DE/DX = 0.0 ! ! A20 A(2,11,7) 90.3242 -DE/DX = 0.0 ! ! A21 A(2,11,12) 85.6801 -DE/DX = 0.0 ! ! A22 A(2,11,13) 113.8063 -DE/DX = 0.0 ! ! A23 A(7,11,12) 120.9568 -DE/DX = 0.0 ! ! A24 A(7,11,13) 121.7823 -DE/DX = 0.0 ! ! A25 A(12,11,13) 113.3526 -DE/DX = 0.0 ! ! A26 A(1,13,11) 64.912 -DE/DX = 0.0 ! ! A27 A(3,13,11) 81.3742 -DE/DX = 0.0 ! ! A28 A(6,14,8) 90.3269 -DE/DX = 0.0 ! ! A29 A(6,14,15) 85.6521 -DE/DX = 0.0 ! ! A30 A(6,14,16) 113.8257 -DE/DX = 0.0 ! ! A31 A(8,14,15) 120.958 -DE/DX = 0.0 ! ! A32 A(8,14,16) 121.7665 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.3695 -DE/DX = 0.0 ! ! A34 A(4,16,14) 64.8984 -DE/DX = 0.0 ! ! D1 D(3,1,2,11) 89.607 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -113.3436 -DE/DX = 0.0 ! ! D3 D(13,1,2,11) 6.5442 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -155.5187 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) 0.0159 -DE/DX = 0.0 ! ! D6 D(2,1,4,16) 128.6375 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) -0.0055 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) 155.5291 -DE/DX = 0.0 ! ! D9 D(3,1,4,16) -75.8493 -DE/DX = 0.0 ! ! D10 D(13,1,4,5) 75.8439 -DE/DX = 0.0 ! ! D11 D(13,1,4,6) -128.6214 -DE/DX = 0.0 ! ! D12 D(13,1,4,16) 0.0001 -DE/DX = 0.0 ! ! D13 D(2,1,13,11) -14.1929 -DE/DX = 0.0 ! ! D14 D(4,1,13,11) 116.8282 -DE/DX = 0.0 ! ! D15 D(1,2,11,7) 111.5273 -DE/DX = 0.0 ! ! D16 D(1,2,11,12) -127.446 -DE/DX = 0.0 ! ! D17 D(1,2,11,13) -13.7954 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) 113.323 -DE/DX = 0.0 ! ! D19 D(5,4,6,14) -89.6072 -DE/DX = 0.0 ! ! D20 D(16,4,6,14) -6.5362 -DE/DX = 0.0 ! ! D21 D(1,4,16,14) -116.8422 -DE/DX = 0.0 ! ! D22 D(5,4,16,14) 123.3661 -DE/DX = 0.0 ! ! D23 D(6,4,16,14) 14.1745 -DE/DX = 0.0 ! ! D24 D(4,6,14,8) -111.5325 -DE/DX = 0.0 ! ! D25 D(4,6,14,15) 127.4387 -DE/DX = 0.0 ! ! D26 D(4,6,14,16) 13.7799 -DE/DX = 0.0 ! ! D27 D(9,7,8,10) -0.012 -DE/DX = 0.0 ! ! D28 D(9,7,8,14) -169.7646 -DE/DX = 0.0 ! ! D29 D(11,7,8,10) 169.7398 -DE/DX = 0.0 ! ! D30 D(11,7,8,14) -0.0128 -DE/DX = 0.0 ! ! D31 D(8,7,11,2) -85.0916 -DE/DX = 0.0 ! ! D32 D(8,7,11,12) -170.2475 -DE/DX = 0.0 ! ! D33 D(8,7,11,13) 33.4868 -DE/DX = 0.0 ! ! D34 D(9,7,11,2) 84.4759 -DE/DX = 0.0 ! ! D35 D(9,7,11,12) -0.6801 -DE/DX = 0.0 ! ! D36 D(9,7,11,13) -156.9458 -DE/DX = 0.0 ! ! D37 D(7,8,14,6) 85.1337 -DE/DX = 0.0 ! ! D38 D(7,8,14,15) 170.2585 -DE/DX = 0.0 ! ! D39 D(7,8,14,16) -33.4649 -DE/DX = 0.0 ! ! D40 D(10,8,14,6) -84.4347 -DE/DX = 0.0 ! ! D41 D(10,8,14,15) 0.6901 -DE/DX = 0.0 ! ! D42 D(10,8,14,16) 156.9667 -DE/DX = 0.0 ! ! D43 D(2,11,13,1) 6.2443 -DE/DX = 0.0 ! ! D44 D(2,11,13,3) -16.416 -DE/DX = 0.0 ! ! D45 D(7,11,13,1) -100.0537 -DE/DX = 0.0 ! ! D46 D(7,11,13,3) -122.7139 -DE/DX = 0.0 ! ! D47 D(12,11,13,1) 102.03 -DE/DX = 0.0 ! ! D48 D(12,11,13,3) 79.3697 -DE/DX = 0.0 ! ! D49 D(6,14,16,4) -6.2385 -DE/DX = 0.0 ! ! D50 D(8,14,16,4) 100.068 -DE/DX = 0.0 ! ! D51 D(15,14,16,4) -102.0083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C6H10|TYL214|20-Mar-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.7659297076,0.4845323671,-3.3719327973|H,1.202 5438485,-0.405769988,-2.9357775533|H,-0.3150398097,0.4653777668,-3.431 6514166|C,1.4552145948,1.682014956,-3.3668381142|H,0.929030995,2.62672 94992,-3.4225476078|H,2.4428720092,1.7490300079,-2.9269031559|C,2.2384 519862,-0.3713881877,-5.4889021521|C,2.9422676063,0.8516118355,-5.4835 065209|H,2.8116789063,-1.2980786057,-5.4829171425|H,4.0314767753,0.821 4595214,-5.4733654009|C,0.873398818,-0.3998048919,-5.2902627053|H,0.35 25908981,-1.3357571271,-5.1375381962|H,0.2278900147,0.3996672834,-5.64 04469246|C,2.2803450898,2.0449368008,-5.279752325|H,2.8273967938,2.964 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,0.00004975,0.00003397,0.00000087,-0.00004963,-0.00005963,0.00002351,0 .00000158,0.00000666,-0.00001202,-0.00000703,-0.00000494,-0.00000345,0 .00002355,0.00001631,0.00003946,-0.00000289,-0.00000027,-0.00000976,-0 .00002904,-0.00000668,-0.00001707,-0.00002539,0.00000030,0.00002156,0. 00000087,-0.00000096,0.00000965,0.00001799,-0.00000367,0.00000416|||@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 20 19:54:16 2017.