Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1584. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- hexadiene_gauche_opt -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.05763 -1.67115 0.09533 C 0.01026 -0.41834 -1.73376 C 0.2622 -0.87892 1.3699 C -0.42705 0.88366 -1.09485 C -0.0883 0.59326 1.41057 C 0.25745 1.37752 0.1627 H 0.09705 -1.3601 -0.98113 H -0.05576 -0.37551 -2.8535 H 0.53005 1.23653 -1.56013 H 0.4379 1.05292 2.29022 H -0.16624 -2.73781 0.36686 H 0.26297 -0.54076 -0.64621 H -0.34324 -1.37497 2.17588 H -1.1907 0.70281 1.59691 H 1.3702 1.32642 0.01616 H 0.00326 2.45965 0.32261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5146 estimate D2E/DX2 ! ! R2 R(1,7) 1.1212 estimate D2E/DX2 ! ! R3 R(1,11) 1.1232 estimate D2E/DX2 ! ! R4 R(2,4) 1.5148 estimate D2E/DX2 ! ! R5 R(2,8) 1.1225 estimate D2E/DX2 ! ! R6 R(2,12) 1.1232 estimate D2E/DX2 ! ! R7 R(3,5) 1.5139 estimate D2E/DX2 ! ! R8 R(3,13) 1.1235 estimate D2E/DX2 ! ! R9 R(4,6) 1.5146 estimate D2E/DX2 ! ! R10 R(4,9) 1.1212 estimate D2E/DX2 ! ! R11 R(5,6) 1.5139 estimate D2E/DX2 ! ! R12 R(5,10) 1.1234 estimate D2E/DX2 ! ! R13 R(5,14) 1.1234 estimate D2E/DX2 ! ! R14 R(6,15) 1.1235 estimate D2E/DX2 ! ! R15 R(6,16) 1.123 estimate D2E/DX2 ! ! A1 A(3,1,7) 131.1541 estimate D2E/DX2 ! ! A2 A(3,1,11) 108.6759 estimate D2E/DX2 ! ! A3 A(7,1,11) 120.17 estimate D2E/DX2 ! ! A4 A(4,2,8) 111.7751 estimate D2E/DX2 ! ! A5 A(4,2,12) 75.537 estimate D2E/DX2 ! ! A6 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,3,13) 107.4558 estimate D2E/DX2 ! ! A8 A(5,3,13) 106.5783 estimate D2E/DX2 ! ! A9 A(2,4,6) 120.0 estimate D2E/DX2 ! ! A10 A(2,4,9) 81.3174 estimate D2E/DX2 ! ! A11 A(6,4,9) 81.7286 estimate D2E/DX2 ! ! A12 A(3,5,6) 115.3887 estimate D2E/DX2 ! ! A13 A(3,5,10) 108.0893 estimate D2E/DX2 ! ! A14 A(3,5,14) 109.0554 estimate D2E/DX2 ! ! A15 A(6,5,10) 109.0569 estimate D2E/DX2 ! ! A16 A(6,5,14) 108.0791 estimate D2E/DX2 ! ! A17 A(10,5,14) 106.8505 estimate D2E/DX2 ! ! A18 A(4,6,5) 114.3478 estimate D2E/DX2 ! ! A19 A(4,6,15) 108.9344 estimate D2E/DX2 ! ! A20 A(4,6,16) 109.2766 estimate D2E/DX2 ! ! A21 A(5,6,15) 108.0687 estimate D2E/DX2 ! ! A22 A(5,6,16) 109.2761 estimate D2E/DX2 ! ! A23 A(15,6,16) 106.6529 estimate D2E/DX2 ! ! A24 L(8,2,12,4,-1) 187.3121 estimate D2E/DX2 ! ! A25 L(8,2,12,4,-2) 187.9364 estimate D2E/DX2 ! ! D1 D(7,1,3,5) 29.9671 estimate D2E/DX2 ! ! D2 D(7,1,3,13) 151.7646 estimate D2E/DX2 ! ! D3 D(11,1,3,5) -150.0329 estimate D2E/DX2 ! ! D4 D(11,1,3,13) -28.2354 estimate D2E/DX2 ! ! D5 D(8,2,4,6) -144.7689 estimate D2E/DX2 ! ! D6 D(8,2,4,9) -69.6142 estimate D2E/DX2 ! ! D7 D(12,2,4,6) 27.2948 estimate D2E/DX2 ! ! D8 D(12,2,4,9) 102.4495 estimate D2E/DX2 ! ! D9 D(1,3,5,6) -39.2098 estimate D2E/DX2 ! ! D10 D(1,3,5,10) -161.5691 estimate D2E/DX2 ! ! D11 D(1,3,5,14) 82.6168 estimate D2E/DX2 ! ! D12 D(13,3,5,6) -161.4369 estimate D2E/DX2 ! ! D13 D(13,3,5,10) 76.2038 estimate D2E/DX2 ! ! D14 D(13,3,5,14) -39.6103 estimate D2E/DX2 ! ! D15 D(2,4,6,5) -72.4582 estimate D2E/DX2 ! ! D16 D(2,4,6,15) 48.549 estimate D2E/DX2 ! ! D17 D(2,4,6,16) 164.7128 estimate D2E/DX2 ! ! D18 D(9,4,6,5) -147.3835 estimate D2E/DX2 ! ! D19 D(9,4,6,15) -26.3763 estimate D2E/DX2 ! ! D20 D(9,4,6,16) 89.7875 estimate D2E/DX2 ! ! D21 D(3,5,6,4) 60.0 estimate D2E/DX2 ! ! D22 D(3,5,6,15) -61.4847 estimate D2E/DX2 ! ! D23 D(3,5,6,16) -177.1707 estimate D2E/DX2 ! ! D24 D(10,5,6,4) -178.159 estimate D2E/DX2 ! ! D25 D(10,5,6,15) 60.3563 estimate D2E/DX2 ! ! D26 D(10,5,6,16) -55.3297 estimate D2E/DX2 ! ! D27 D(14,5,6,4) -62.3496 estimate D2E/DX2 ! ! D28 D(14,5,6,15) 176.1657 estimate D2E/DX2 ! ! D29 D(14,5,6,16) 60.4797 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057632 -1.671153 0.095331 2 6 0 0.010260 -0.418341 -1.733758 3 6 0 0.262197 -0.878919 1.369898 4 6 0 -0.427049 0.883658 -1.094846 5 6 0 -0.088298 0.593262 1.410574 6 6 0 0.257455 1.377520 0.162705 7 1 0 0.097052 -1.360101 -0.981132 8 1 0 -0.055755 -0.375508 -2.853504 9 1 0 0.530050 1.236528 -1.560129 10 1 0 0.437901 1.052917 2.290223 11 1 0 -0.166245 -2.737812 0.366863 12 1 0 0.262970 -0.540760 -0.646207 13 1 0 -0.343242 -1.374970 2.175882 14 1 0 -1.190703 0.702811 1.596910 15 1 0 1.370203 1.326421 0.016158 16 1 0 0.003261 2.459652 0.322609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.217509 0.000000 3 C 1.514597 3.147743 0.000000 4 C 2.859807 1.514810 3.107524 0.000000 5 C 2.622734 3.304524 1.513875 2.544840 0.000000 6 C 3.055957 2.623508 2.559073 1.514556 1.513863 7 H 1.121195 1.208673 2.405442 2.306961 3.093580 8 H 3.222914 1.122507 4.265166 2.194592 4.372863 9 H 3.379102 1.743250 3.623799 1.121180 3.101809 10 H 3.518908 4.305799 2.147059 3.497925 1.123366 11 H 1.123215 3.134279 2.155255 3.914033 3.491627 12 H 1.367417 1.123217 2.044268 1.645105 2.374814 13 H 2.139420 4.040469 1.123492 3.975687 2.127118 14 H 3.073887 3.713845 2.159705 2.803823 1.123396 15 H 3.273310 2.820611 2.814927 2.158815 2.146891 16 H 4.137410 3.537165 3.508550 2.162892 2.162282 6 7 8 9 10 6 C 0.000000 7 H 2.971306 0.000000 8 H 3.502673 2.120978 0.000000 9 H 1.749956 2.695405 2.148172 0.000000 10 H 2.159690 4.079289 5.361158 3.855829 0.000000 11 H 4.142120 1.945379 3.995428 4.471409 4.293476 12 H 2.081865 0.900569 2.236304 2.016268 3.345598 13 H 3.462646 3.187604 5.135785 4.641157 2.553017 14 H 2.146937 3.544040 4.717739 3.634934 1.804331 15 H 1.123519 3.135746 3.628344 1.788468 2.472926 16 H 1.123029 4.037209 4.257852 2.306132 2.457503 11 12 13 14 15 11 H 0.000000 12 H 2.457147 0.000000 13 H 2.271831 3.004594 0.000000 14 H 3.794788 2.948085 2.317450 0.000000 15 H 4.359089 2.269593 3.859769 3.073419 0.000000 16 H 5.200416 3.163625 4.273057 2.477072 1.801848 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373382 1.622962 0.038040 2 6 0 -1.663866 0.747244 0.028780 3 6 0 1.475405 0.597329 0.204258 4 6 0 -1.299098 -0.648281 -0.433935 5 6 0 1.222569 -0.850774 -0.157527 6 6 0 -0.144702 -1.383580 0.214589 7 1 0 -0.741642 1.525001 0.102869 8 1 0 -2.772043 0.922045 -0.008790 9 1 0 -1.800861 -0.916079 0.532276 10 1 0 2.009130 -1.477721 0.342683 11 1 0 0.840443 2.619770 -0.185209 12 1 0 -0.567448 0.654524 0.254365 13 1 0 2.347384 0.935703 -0.418149 14 1 0 1.357932 -0.981129 -1.265094 15 1 0 -0.252081 -1.318373 1.331063 16 1 0 -0.202949 -2.473138 -0.051239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5879268 3.8448971 2.2317873 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5320149259 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724485. 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(RHF) = -231.071075510 A.U. after 18 cycles NFock= 18 Conv=0.52D-08 -V/T= 1.9985 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.21211 -11.19761 -11.19725 -11.19399 -11.17561 Alpha occ. eigenvalues -- -11.14127 -1.18935 -1.05692 -1.02477 -0.85779 Alpha occ. eigenvalues -- -0.85158 -0.71428 -0.67687 -0.62402 -0.62142 Alpha occ. eigenvalues -- -0.56280 -0.53616 -0.51951 -0.46948 -0.42966 Alpha occ. eigenvalues -- -0.39413 -0.32170 -0.27795 Alpha virt. eigenvalues -- 0.04626 0.13010 0.19315 0.24196 0.27486 Alpha virt. eigenvalues -- 0.30969 0.32975 0.33951 0.35111 0.36942 Alpha virt. eigenvalues -- 0.39573 0.40879 0.43990 0.45991 0.51920 Alpha virt. eigenvalues -- 0.55030 0.66329 0.90815 0.91776 0.97716 Alpha virt. eigenvalues -- 0.99732 1.00648 1.01789 1.02786 1.05888 Alpha virt. eigenvalues -- 1.06684 1.08362 1.09728 1.11470 1.14808 Alpha virt. eigenvalues -- 1.17318 1.24058 1.24089 1.27796 1.28264 Alpha virt. eigenvalues -- 1.32176 1.34059 1.34531 1.36367 1.37739 Alpha virt. eigenvalues -- 1.39259 1.41234 1.52809 1.58148 1.67053 Alpha virt. eigenvalues -- 1.88775 1.93854 2.12400 2.20728 2.44455 Alpha virt. eigenvalues -- 2.58105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.502196 -0.709187 0.401782 0.039835 -0.088472 0.008906 2 C -0.709187 6.783893 0.028039 0.202311 0.011276 -0.103994 3 C 0.401782 0.028039 5.389103 -0.004553 0.263341 -0.082285 4 C 0.039835 0.202311 -0.004553 5.839226 -0.099891 0.207572 5 C -0.088472 0.011276 0.263341 -0.099891 5.598013 0.149202 6 C 0.008906 -0.103994 -0.082285 0.207572 0.149202 5.765305 7 H 0.263299 0.013211 -0.031944 -0.049351 0.004405 -0.000288 8 H 0.007823 0.362748 -0.000058 -0.038158 -0.000232 0.003325 9 H -0.001355 -0.059368 -0.000025 0.292302 0.017034 -0.118119 10 H 0.003744 -0.000209 -0.048124 0.004290 0.372596 -0.040865 11 H 0.370723 0.009893 -0.029296 0.000030 0.002737 -0.000106 12 H -0.014092 0.141648 0.007173 0.005124 -0.028991 -0.000642 13 H -0.051345 -0.000815 0.390422 0.000150 -0.062434 0.004762 14 H -0.004001 0.000429 -0.048688 -0.000171 0.388241 -0.046229 15 H 0.000316 -0.002153 0.003362 -0.058668 -0.050824 0.395416 16 H -0.000170 0.003523 0.002934 -0.040506 -0.043688 0.394463 7 8 9 10 11 12 1 C 0.263299 0.007823 -0.001355 0.003744 0.370723 -0.014092 2 C 0.013211 0.362748 -0.059368 -0.000209 0.009893 0.141648 3 C -0.031944 -0.000058 -0.000025 -0.048124 -0.029296 0.007173 4 C -0.049351 -0.038158 0.292302 0.004290 0.000030 0.005124 5 C 0.004405 -0.000232 0.017034 0.372596 0.002737 -0.028991 6 C -0.000288 0.003325 -0.118119 -0.040865 -0.000106 -0.000642 7 H 0.421063 -0.001836 0.012301 -0.000125 -0.004971 -0.084389 8 H -0.001836 0.393395 -0.017961 0.000002 -0.000110 0.005172 9 H 0.012301 -0.017961 0.685694 -0.000321 0.000003 -0.037116 10 H -0.000125 0.000002 -0.000321 0.533690 -0.000038 0.000298 11 H -0.004971 -0.000110 0.000003 -0.000038 0.427995 -0.000660 12 H -0.084389 0.005172 -0.037116 0.000298 -0.000660 0.424213 13 H 0.001470 0.000002 -0.000005 -0.001233 -0.007256 -0.000608 14 H 0.000266 -0.000006 -0.000089 -0.026122 -0.000067 -0.000394 15 H 0.000548 -0.000132 -0.007839 -0.002507 -0.000002 -0.010342 16 H -0.000220 0.000009 -0.008334 -0.001803 0.000000 0.002743 13 14 15 16 1 C -0.051345 -0.004001 0.000316 -0.000170 2 C -0.000815 0.000429 -0.002153 0.003523 3 C 0.390422 -0.048688 0.003362 0.002934 4 C 0.000150 -0.000171 -0.058668 -0.040506 5 C -0.062434 0.388241 -0.050824 -0.043688 6 C 0.004762 -0.046229 0.395416 0.394463 7 H 0.001470 0.000266 0.000548 -0.000220 8 H 0.000002 -0.000006 -0.000132 0.000009 9 H -0.000005 -0.000089 -0.007839 -0.008334 10 H -0.001233 -0.026122 -0.002507 -0.001803 11 H -0.007256 -0.000067 -0.000002 0.000000 12 H -0.000608 -0.000394 -0.010342 0.002743 13 H 0.517112 -0.000912 -0.000047 -0.000048 14 H -0.000912 0.512275 0.003822 -0.002297 15 H -0.000047 0.003822 0.523509 -0.022431 16 H -0.000048 -0.002297 -0.022431 0.472320 Mulliken charges: 1 1 C -0.730000 2 C -0.681245 3 C -0.241182 4 C -0.299541 5 C -0.432312 6 C -0.536423 7 H 0.456562 8 H 0.286018 9 H 0.243197 10 H 0.206729 11 H 0.231127 12 H 0.590863 13 H 0.210786 14 H 0.223945 15 H 0.227972 16 H 0.243505 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042312 2 C 0.195636 3 C -0.030396 4 C -0.056344 5 C -0.001639 6 C -0.064946 Electronic spatial extent (au): = 600.8789 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5719 Y= -0.5967 Z= 0.5907 Tot= 1.0159 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6703 YY= -40.5613 ZZ= -42.8207 XY= -2.4563 XZ= -3.8771 YZ= -2.1383 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6804 YY= 0.7895 ZZ= -1.4699 XY= -2.4563 XZ= -3.8771 YZ= -2.1383 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.0269 YYY= -3.8103 ZZZ= 1.1121 XYY= 2.6550 XXY= 4.8104 XXZ= 0.5322 XZZ= 1.0889 YZZ= -3.0304 YYZ= -1.6939 XYZ= -0.0612 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -402.0054 YYYY= -346.1591 ZZZZ= -72.1712 XXXY= -19.9749 XXXZ= -14.2684 YYYX= 2.0898 YYYZ= -6.4770 ZZZX= -8.7032 ZZZY= -3.6543 XXYY= -132.6067 XXZZ= -87.8723 YYZZ= -75.9506 XXYZ= -8.5094 YYXZ= -4.0835 ZZXY= -3.6611 N-N= 2.295320149259D+02 E-N=-9.961355874605D+02 KE= 2.314219084054D+02 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 0.021221694 -0.076205692 0.266475488 2 6 -0.077100488 0.145594878 -0.156656885 3 6 -0.100226698 -0.071929432 -0.084710985 4 6 0.109893103 -0.034958475 -0.055598883 5 6 0.010853805 0.025921314 0.043129847 6 6 -0.004258374 0.014905395 0.068140214 7 1 -0.002204504 -0.102793430 -0.008500930 8 1 0.011896201 0.006198568 0.031134035 9 1 -0.038524796 0.050177006 -0.071567510 10 1 -0.013581052 -0.006702029 -0.015848192 11 1 0.006879966 0.024121481 -0.008324441 12 1 0.031227104 0.047908888 -0.000877112 13 1 0.038696109 0.003532646 -0.003707090 14 1 0.022297776 -0.005621469 -0.001607311 15 1 -0.021730361 0.004737196 0.005340912 16 1 0.004660515 -0.024886845 -0.006821156 ------------------------------------------------------------------- Cartesian Forces: Max 0.266475488 RMS 0.065176285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.930778785 RMS 0.211450585 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00400 0.00570 0.00573 0.00573 0.00573 Eigenvalues --- 0.00582 0.00583 0.02501 0.03455 0.03929 Eigenvalues --- 0.04013 0.05485 0.05487 0.05509 0.09624 Eigenvalues --- 0.09789 0.11817 0.12557 0.13030 0.13128 Eigenvalues --- 0.16000 0.16000 0.16000 0.21982 0.22012 Eigenvalues --- 0.23512 0.24554 0.30872 0.30893 0.30897 Eigenvalues --- 0.30964 0.30965 0.31210 0.31212 0.31222 Eigenvalues --- 0.31225 0.31240 0.31240 0.31259 0.31311 Eigenvalues --- 0.31443 0.31444 RFO step: Lambda=-1.65329807D+00 EMin= 4.00019664D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.335 Iteration 1 RMS(Cart)= 0.28799977 RMS(Int)= 0.01491639 Iteration 2 RMS(Cart)= 0.06657649 RMS(Int)= 0.00095134 Iteration 3 RMS(Cart)= 0.00144817 RMS(Int)= 0.00065278 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00065278 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86217 -0.13257 0.00000 -0.02261 -0.02261 2.83957 R2 2.11875 -0.02043 0.00000 -0.00347 -0.00347 2.11528 R3 2.12257 -0.02629 0.00000 -0.00448 -0.00448 2.11809 R4 2.86258 -0.12814 0.00000 -0.02185 -0.02185 2.84072 R5 2.12123 -0.03152 0.00000 -0.00536 -0.00536 2.11587 R6 2.12257 0.00095 0.00000 0.00016 0.00016 2.12274 R7 2.86081 0.20454 0.00000 0.03487 0.03487 2.89568 R8 2.12309 -0.02507 0.00000 -0.00427 -0.00427 2.11882 R9 2.86210 0.12356 0.00000 0.02107 0.02107 2.88316 R10 2.11872 0.01261 0.00000 0.00214 0.00214 2.12087 R11 2.86079 0.26636 0.00000 0.04540 0.04540 2.90619 R12 2.12285 -0.02151 0.00000 -0.00366 -0.00366 2.11919 R13 2.12291 -0.02270 0.00000 -0.00386 -0.00386 2.11905 R14 2.12314 -0.02243 0.00000 -0.00382 -0.00382 2.11932 R15 2.12222 -0.02601 0.00000 -0.00443 -0.00443 2.11779 A1 2.28907 0.13867 0.00000 0.02559 0.02559 2.31466 A2 1.89675 -0.06723 0.00000 -0.01241 -0.01241 1.88434 A3 2.09736 -0.07144 0.00000 -0.01318 -0.01318 2.08418 A4 1.95084 0.01798 0.00000 0.00317 0.00317 1.95402 A5 1.31837 -0.04358 0.00000 -0.00819 -0.00819 1.31018 A6 2.09440 0.75326 0.00000 0.13351 0.13377 2.22817 A7 1.87546 -0.25471 0.00000 -0.04532 -0.04508 1.83038 A8 1.86014 -0.19449 0.00000 -0.03405 -0.03346 1.82669 A9 2.09440 0.35001 0.00000 0.06170 0.06172 2.15611 A10 1.41926 -0.02469 0.00000 -0.00544 -0.00580 1.41346 A11 1.42643 0.12755 0.00000 0.02335 0.02353 1.44996 A12 2.01391 0.93078 0.00000 0.16670 0.16747 2.18139 A13 1.88651 -0.31582 0.00000 -0.05684 -0.05560 1.83092 A14 1.90338 -0.25622 0.00000 -0.04486 -0.04608 1.85729 A15 1.90340 -0.31458 0.00000 -0.05681 -0.05562 1.84778 A16 1.88634 -0.20524 0.00000 -0.03547 -0.03628 1.85005 A17 1.86489 0.11336 0.00000 0.01857 0.01583 1.88073 A18 1.99575 0.67809 0.00000 0.12147 0.12180 2.11755 A19 1.90126 -0.16787 0.00000 -0.02890 -0.03027 1.87099 A20 1.90724 -0.24520 0.00000 -0.04454 -0.04333 1.86391 A21 1.88615 -0.10097 0.00000 -0.01648 -0.01738 1.86878 A22 1.90723 -0.28007 0.00000 -0.05112 -0.05008 1.85715 A23 1.86144 0.08360 0.00000 0.01369 0.01232 1.87377 A24 3.26921 -0.02559 0.00000 -0.00501 -0.00501 3.26420 A25 3.28011 0.03003 0.00000 0.00606 0.00606 3.28617 D1 0.52302 -0.01428 0.00000 -0.00236 -0.00207 0.52095 D2 2.64879 0.04587 0.00000 0.00873 0.00844 2.65723 D3 -2.61857 -0.03192 0.00000 -0.00592 -0.00563 -2.62420 D4 -0.49280 0.02824 0.00000 0.00517 0.00488 -0.48792 D5 -2.52669 -0.01720 0.00000 -0.00329 -0.00305 -2.52974 D6 -1.21500 0.01072 0.00000 0.00198 0.00175 -1.21325 D7 0.47638 -0.04724 0.00000 -0.00935 -0.00911 0.46727 D8 1.78808 -0.01932 0.00000 -0.00408 -0.00432 1.78376 D9 -0.68434 -0.10696 0.00000 -0.02141 -0.02151 -0.70585 D10 -2.81991 -0.09409 0.00000 -0.01827 -0.01726 -2.83717 D11 1.44193 0.07863 0.00000 0.01432 0.01365 1.45558 D12 -2.81761 -0.13092 0.00000 -0.02579 -0.02605 -2.84366 D13 1.33001 -0.11804 0.00000 -0.02265 -0.02180 1.30820 D14 -0.69133 0.05468 0.00000 0.00994 0.00910 -0.68223 D15 -1.26463 -0.20510 0.00000 -0.04051 -0.04047 -1.30511 D16 0.84734 -0.00247 0.00000 -0.00128 -0.00145 0.84589 D17 2.87478 -0.13208 0.00000 -0.02572 -0.02502 2.84976 D18 -2.57233 -0.14974 0.00000 -0.03001 -0.03035 -2.60268 D19 -0.46035 0.05289 0.00000 0.00922 0.00867 -0.45168 D20 1.56709 -0.07672 0.00000 -0.01522 -0.01489 1.55219 D21 1.04720 0.14876 0.00000 0.02968 0.03073 1.07793 D22 -1.07311 -0.00985 0.00000 -0.00141 -0.00100 -1.07411 D23 -3.09221 0.09463 0.00000 0.01846 0.01849 -3.07372 D24 -3.10946 0.14449 0.00000 0.02818 0.02807 -3.08139 D25 1.05342 -0.01412 0.00000 -0.00291 -0.00366 1.04975 D26 -0.96569 0.09036 0.00000 0.01696 0.01583 -0.94985 D27 -1.08821 0.00083 0.00000 0.00085 0.00158 -1.08663 D28 3.07467 -0.15778 0.00000 -0.03024 -0.03016 3.04452 D29 1.05557 -0.05329 0.00000 -0.01037 -0.01066 1.04491 Item Value Threshold Converged? Maximum Force 0.930779 0.000450 NO RMS Force 0.211451 0.000300 NO Maximum Displacement 1.247892 0.001800 NO RMS Displacement 0.348992 0.001200 NO Predicted change in Energy=-5.423953D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058514 -2.040599 0.441229 2 6 0 0.012417 -0.066294 -2.110662 3 6 0 0.226640 -0.976512 1.488779 4 6 0 -0.398758 1.081767 -1.231665 5 6 0 -0.072485 0.520719 1.358988 6 6 0 0.240609 1.378413 0.121475 7 1 0 0.119662 -2.020457 -0.676275 8 1 0 -0.051211 0.194921 -3.197574 9 1 0 0.565536 1.498960 -1.626224 10 1 0 0.477262 0.999605 2.211073 11 1 0 -0.165382 -3.007023 0.962949 12 1 0 0.265495 -0.395729 -1.066998 13 1 0 -0.404487 -1.318376 2.350156 14 1 0 -1.170880 0.642090 1.549324 15 1 0 1.352303 1.352726 -0.024246 16 1 0 -0.037548 2.430996 0.387249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.226786 0.000000 3 C 1.502634 3.718920 0.000000 4 C 3.571672 1.503246 3.468206 0.000000 5 C 2.723930 3.519981 1.532326 2.670713 0.000000 6 C 3.438755 2.668649 2.723121 1.525705 1.537890 7 H 1.119357 2.426463 2.405977 3.193903 3.261410 8 H 4.272057 1.119669 4.838529 2.184510 4.568244 9 H 4.130364 1.729347 3.993251 1.122314 3.205545 10 H 3.542673 4.475446 2.118858 3.553393 1.121428 11 H 1.120847 4.257533 2.133812 4.646396 3.551119 12 H 2.241246 1.123303 2.621224 1.628294 2.615247 13 H 2.092841 4.651927 1.121233 4.311631 2.115398 14 H 3.152158 3.911202 2.139298 2.919484 1.121352 15 H 3.661313 2.856930 2.996951 2.144177 2.153043 16 H 4.472952 3.532494 3.590860 2.138170 2.143514 6 7 8 9 10 6 C 0.000000 7 H 3.493329 0.000000 8 H 3.535802 3.360662 0.000000 9 H 1.781730 3.672533 2.133081 0.000000 10 H 2.136801 4.193498 5.493656 3.870658 0.000000 11 H 4.483855 1.934326 5.251231 5.248042 4.245453 12 H 2.135572 1.677401 2.233500 1.998150 3.568971 13 H 3.557504 3.150704 5.761266 4.968896 2.483920 14 H 2.138510 3.702424 4.897618 3.719338 1.811657 15 H 1.121498 3.650057 3.657919 1.790732 2.426323 16 H 1.120687 4.579436 4.225065 2.299234 2.374919 11 12 13 14 15 11 H 0.000000 12 H 3.335445 0.000000 13 H 2.198420 3.602374 0.000000 14 H 3.830260 3.159965 2.252135 0.000000 15 H 4.720735 2.307722 3.982321 3.057381 0.000000 16 H 5.469902 3.193281 4.247992 2.415584 1.806566 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 1.529200 1.405389 0.034971 2 6 0 -1.695972 1.303874 0.024314 3 6 0 1.755165 -0.073463 0.175840 4 6 0 -1.662428 -0.134466 -0.411344 5 6 0 0.768281 -1.204839 -0.130867 6 6 0 -0.733367 -1.178908 0.200019 7 1 0 0.613174 2.043412 0.117332 8 1 0 -2.730086 1.730813 -0.020290 9 1 0 -2.215567 -0.257023 0.557473 10 1 0 1.183664 -2.101525 0.399239 11 1 0 2.516038 1.885794 -0.192317 12 1 0 -0.654675 0.954382 0.259616 13 1 0 2.645962 -0.291232 -0.469312 14 1 0 0.838560 -1.396415 -1.233496 15 1 0 -0.823497 -1.091204 1.314443 16 1 0 -1.138846 -2.182527 -0.090281 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6003590 2.7426984 1.8052071 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9731243833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978021 0.003915 -0.002764 0.208451 Ang= 24.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723497. 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(RHF) = -231.309797749 A.U. after 18 cycles NFock= 18 Conv=0.39D-08 -V/T= 2.0045 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 0.014259630 0.052734152 0.090925362 2 6 -0.056334644 0.061875499 0.095952424 3 6 -0.090825045 -0.085037837 -0.098977856 4 6 0.078723358 0.000294747 -0.079766383 5 6 0.004571906 0.020539615 0.028485043 6 6 0.003610890 -0.017154861 0.052466456 7 1 0.006440554 -0.002750333 0.040681473 8 1 0.015043677 -0.024792029 0.034377729 9 1 -0.030100856 0.065277052 -0.061190416 10 1 -0.016360440 -0.005664526 -0.013015854 11 1 0.007611091 0.019584276 -0.025527997 12 1 0.013176285 -0.062013046 -0.062660129 13 1 0.040309225 0.000111531 -0.002493418 14 1 0.021766112 -0.005153764 0.001504298 15 1 -0.019431618 0.005835693 0.006838259 16 1 0.007539876 -0.023686169 -0.007598991 ------------------------------------------------------------------- Cartesian Forces: Max 0.098977856 RMS 0.044493924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.126384260 RMS 0.031383175 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.39D-01 DEPred=-5.42D-01 R= 4.40D-01 Trust test= 4.40D-01 RLast= 3.15D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00400 0.00570 0.00573 0.00573 0.00578 Eigenvalues --- 0.00583 0.00594 0.02075 0.03129 0.03149 Eigenvalues --- 0.03511 0.05387 0.05455 0.05480 0.10654 Eigenvalues --- 0.11196 0.12267 0.13367 0.13669 0.13962 Eigenvalues --- 0.15948 0.16000 0.16053 0.22181 0.23185 Eigenvalues --- 0.24477 0.30292 0.30760 0.30880 0.30902 Eigenvalues --- 0.30965 0.31190 0.31211 0.31218 0.31224 Eigenvalues --- 0.31230 0.31239 0.31256 0.31303 0.31430 Eigenvalues --- 0.31444 5.33383 RFO step: Lambda=-2.15267880D-01 EMin= 4.00291758D-03 Quartic linear search produced a step of 0.18159. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.458 Iteration 1 RMS(Cart)= 0.10991194 RMS(Int)= 0.00618678 Iteration 2 RMS(Cart)= 0.00631671 RMS(Int)= 0.00030511 Iteration 3 RMS(Cart)= 0.00002956 RMS(Int)= 0.00030401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83957 -0.12638 -0.00411 -0.12383 -0.12793 2.71163 R2 2.11528 -0.04031 -0.00063 -0.03993 -0.04056 2.07472 R3 2.11809 -0.03029 -0.00081 -0.02969 -0.03051 2.08759 R4 2.84072 -0.02822 -0.00397 -0.02382 -0.02779 2.81293 R5 2.11587 -0.04001 -0.00097 -0.03930 -0.04027 2.07560 R6 2.12274 -0.03706 0.00003 -0.03761 -0.03758 2.08515 R7 2.89568 0.01106 0.00633 0.00332 0.00965 2.90533 R8 2.11882 -0.02464 -0.00078 -0.02402 -0.02480 2.09402 R9 2.88316 0.04850 0.00383 0.04469 0.04851 2.93168 R10 2.12087 0.01991 0.00039 0.01963 0.02002 2.14088 R11 2.90619 0.02300 0.00824 0.01309 0.02133 2.92752 R12 2.11919 -0.02033 -0.00067 -0.01979 -0.02045 2.09874 R13 2.11905 -0.02162 -0.00070 -0.02105 -0.02175 2.09729 R14 2.11932 -0.02028 -0.00069 -0.01971 -0.02040 2.09892 R15 2.11779 -0.02592 -0.00080 -0.02527 -0.02607 2.09172 A1 2.31466 -0.00891 0.00465 -0.02033 -0.01574 2.29891 A2 1.88434 0.01827 -0.00225 0.02973 0.02742 1.91176 A3 2.08418 -0.00938 -0.00239 -0.00946 -0.01192 2.07226 A4 1.95402 -0.02992 0.00058 -0.02373 -0.02316 1.93086 A5 1.31018 0.10070 -0.00149 0.16587 0.16439 1.47457 A6 2.22817 0.05460 0.02429 0.03352 0.05708 2.28525 A7 1.83038 -0.01309 -0.00819 0.00286 -0.00663 1.82376 A8 1.82669 -0.00185 -0.00608 0.01591 0.00889 1.83558 A9 2.15611 0.02992 0.01121 0.01336 0.02462 2.18073 A10 1.41346 0.01309 -0.00105 0.03905 0.03749 1.45095 A11 1.44996 0.05807 0.00427 0.09873 0.10274 1.55270 A12 2.18139 0.03647 0.03041 0.00109 0.03161 2.21299 A13 1.83092 -0.00961 -0.01010 0.00294 -0.00690 1.82402 A14 1.85729 -0.01456 -0.00837 -0.00641 -0.01516 1.84213 A15 1.84778 -0.01321 -0.01010 -0.00224 -0.01209 1.83569 A16 1.85005 -0.00260 -0.00659 0.00867 0.00191 1.85196 A17 1.88073 0.00030 0.00288 -0.00543 -0.00312 1.87760 A18 2.11755 0.03903 0.02212 0.01638 0.03850 2.15605 A19 1.87099 -0.00638 -0.00550 0.00406 -0.00200 1.86900 A20 1.86391 -0.01550 -0.00787 -0.01030 -0.01771 1.84620 A21 1.86878 -0.00631 -0.00316 -0.00048 -0.00413 1.86464 A22 1.85715 -0.01577 -0.00909 -0.00873 -0.01743 1.83972 A23 1.87377 0.00209 0.00224 -0.00291 -0.00103 1.87274 A24 3.26420 0.07078 -0.00091 0.14214 0.14123 3.40543 A25 3.28617 -0.00005 0.00110 -0.00297 -0.00187 3.28431 D1 0.52095 -0.00659 -0.00038 -0.01173 -0.01206 0.50890 D2 2.65723 0.02039 0.00153 0.04216 0.04364 2.70088 D3 -2.62420 -0.01580 -0.00102 -0.03235 -0.03332 -2.65752 D4 -0.48792 0.01119 0.00089 0.02154 0.02238 -0.46554 D5 -2.52974 -0.02900 -0.00055 -0.05644 -0.05697 -2.58672 D6 -1.21325 0.04280 0.00032 0.09044 0.09074 -1.12251 D7 0.46727 -0.02895 -0.00165 -0.05347 -0.05511 0.41216 D8 1.78376 0.04284 -0.00078 0.09340 0.09260 1.87636 D9 -0.70585 0.00329 -0.00391 0.01786 0.01426 -0.69158 D10 -2.83717 0.00430 -0.00313 0.01733 0.01470 -2.82247 D11 1.45558 0.01436 0.00248 0.02485 0.02739 1.48297 D12 -2.84366 -0.01890 -0.00473 -0.03051 -0.03551 -2.87917 D13 1.30820 -0.01789 -0.00396 -0.03103 -0.03508 1.27313 D14 -0.68223 -0.00783 0.00165 -0.02351 -0.02238 -0.70461 D15 -1.30511 0.01070 -0.00735 0.04235 0.03502 -1.27009 D16 0.84589 0.02594 -0.00026 0.05806 0.05792 0.90381 D17 2.84976 0.01785 -0.00454 0.05170 0.04745 2.89722 D18 -2.60268 -0.03814 -0.00551 -0.07321 -0.07900 -2.68168 D19 -0.45168 -0.02291 0.00157 -0.05751 -0.05610 -0.50778 D20 1.55219 -0.03099 -0.00270 -0.06387 -0.06657 1.48563 D21 1.07793 0.01068 0.00558 0.00991 0.01583 1.09375 D22 -1.07411 -0.00447 -0.00018 -0.00790 -0.00796 -1.08207 D23 -3.07372 0.00352 0.00336 -0.00022 0.00314 -3.07058 D24 -3.08139 0.01158 0.00510 0.01274 0.01789 -3.06350 D25 1.04975 -0.00356 -0.00066 -0.00507 -0.00589 1.04386 D26 -0.94985 0.00443 0.00287 0.00261 0.00520 -0.94465 D27 -1.08663 0.00493 0.00029 0.00944 0.00988 -1.07675 D28 3.04452 -0.01022 -0.00548 -0.00836 -0.01390 3.03062 D29 1.04491 -0.00223 -0.00194 -0.00069 -0.00280 1.04211 Item Value Threshold Converged? Maximum Force 0.126384 0.000450 NO RMS Force 0.031383 0.000300 NO Maximum Displacement 0.400325 0.001800 NO RMS Displacement 0.110572 0.001200 NO Predicted change in Energy=-7.971269D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064369 -2.093578 0.572737 2 6 0 -0.014927 0.033517 -2.201376 3 6 0 0.184346 -1.014252 1.510659 4 6 0 -0.360526 1.152615 -1.282719 5 6 0 -0.083069 0.491537 1.353186 6 6 0 0.256770 1.370709 0.123749 7 1 0 0.165679 -2.126614 -0.519973 8 1 0 -0.097967 0.353064 -3.248939 9 1 0 0.560023 1.630682 -1.738264 10 1 0 0.455785 0.960258 2.203706 11 1 0 -0.147533 -3.032396 1.115038 12 1 0 0.292964 -0.487688 -1.278841 13 1 0 -0.431703 -1.329228 2.376212 14 1 0 -1.170547 0.620938 1.533163 15 1 0 1.360596 1.342814 0.003553 16 1 0 -0.016570 2.402827 0.415685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.496645 0.000000 3 C 1.434935 3.862219 0.000000 4 C 3.763113 1.488539 3.577032 0.000000 5 C 2.704378 3.584598 1.537435 2.731667 0.000000 6 C 3.498556 2.695943 2.759856 1.551377 1.549177 7 H 1.097894 2.743338 2.315419 3.407641 3.228826 8 H 4.540663 1.098360 4.960144 2.138748 4.604232 9 H 4.410954 1.759539 4.206223 1.132907 3.356826 10 H 3.484132 4.526054 2.110137 3.585878 1.110606 11 H 1.104704 4.518408 2.083162 4.827931 3.532559 12 H 2.461601 1.103414 2.840841 1.765690 2.833346 13 H 2.020604 4.794276 1.108109 4.421808 2.117383 14 H 3.133055 3.953139 2.123696 2.977920 1.109840 15 H 3.716580 2.909989 3.034912 2.157065 2.151825 16 H 4.499875 3.530246 3.593851 2.136799 2.129874 6 7 8 9 10 6 C 0.000000 7 H 3.557239 0.000000 8 H 3.540687 3.696697 0.000000 9 H 1.904374 3.969511 2.085042 0.000000 10 H 2.129389 4.126907 5.514223 3.999932 0.000000 11 H 4.531385 1.895205 5.523412 5.512373 4.182161 12 H 2.328564 1.810569 2.177379 2.184006 3.775075 13 H 3.582909 3.062772 5.880800 5.164639 2.461531 14 H 2.141457 3.681020 4.908227 3.836234 1.791569 15 H 1.110701 3.706594 3.699421 1.938482 2.409502 16 H 1.106891 4.628662 4.199717 2.359695 2.345452 11 12 13 14 15 11 H 0.000000 12 H 3.521396 0.000000 13 H 2.138246 3.820044 0.000000 14 H 3.816836 3.358316 2.249393 0.000000 15 H 4.759445 2.476916 3.997706 3.044256 0.000000 16 H 5.481596 3.364864 4.236063 2.399073 1.786075 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 1.690947 1.347853 0.049449 2 6 0 -1.805074 1.310616 -0.005165 3 6 0 1.794971 -0.080268 0.142656 4 6 0 -1.743695 -0.129289 -0.377529 5 6 0 0.763930 -1.185792 -0.137484 6 6 0 -0.744628 -1.158308 0.213871 7 1 0 0.837160 2.027586 0.169369 8 1 0 -2.835536 1.684533 -0.073925 9 1 0 -2.388242 -0.255454 0.545574 10 1 0 1.167270 -2.080587 0.382232 11 1 0 2.686390 1.777740 -0.161880 12 1 0 -0.752076 1.168915 0.292558 13 1 0 2.671983 -0.335971 -0.484539 14 1 0 0.822438 -1.377412 -1.229090 15 1 0 -0.816062 -1.084046 1.319782 16 1 0 -1.132032 -2.154177 -0.074867 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7540512 2.4932452 1.7104038 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8452516225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.001023 -0.001307 0.006952 Ang= 0.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723052. 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(RHF) = -231.395176835 A.U. after 16 cycles NFock= 16 Conv=0.31D-08 -V/T= 2.0043 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 0.016529685 0.049841369 0.067260018 2 6 -0.050953387 0.070330669 0.122849157 3 6 -0.082721653 -0.067950166 -0.077339459 4 6 0.097293349 -0.011829648 -0.074809640 5 6 0.005106292 0.013197797 0.016646024 6 6 -0.001625213 -0.023815980 0.026901206 7 1 0.005275488 0.002279892 0.023954369 8 1 0.016025032 -0.030875956 0.017436637 9 1 -0.042050618 0.061704570 -0.034618916 10 1 -0.012860089 -0.002769474 -0.009188001 11 1 0.004314643 0.010442357 -0.022374114 12 1 0.003039639 -0.059028015 -0.061110599 13 1 0.036207311 0.003425264 0.006448746 14 1 0.015222830 -0.004220997 0.002244295 15 1 -0.014401512 0.004511354 0.001179707 16 1 0.005598204 -0.015243035 -0.005479430 ------------------------------------------------------------------- Cartesian Forces: Max 0.122849157 RMS 0.041703652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094239240 RMS 0.024598220 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.54D-02 DEPred=-7.97D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 5.0454D-01 1.1595D+00 Trust test= 1.07D+00 RLast= 3.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Linear search step of 0.624 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.20881800 RMS(Int)= 0.02546585 Iteration 2 RMS(Cart)= 0.03667968 RMS(Int)= 0.00285318 Iteration 3 RMS(Cart)= 0.00213799 RMS(Int)= 0.00201993 Iteration 4 RMS(Cart)= 0.00000980 RMS(Int)= 0.00201992 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00201992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71163 -0.09424 -0.25587 0.00000 -0.25587 2.45577 R2 2.07472 -0.02342 -0.08112 0.00000 -0.08112 1.99360 R3 2.08759 -0.02069 -0.06101 0.00000 -0.06101 2.02658 R4 2.81293 -0.04155 -0.05558 0.00000 -0.05558 2.75735 R5 2.07560 -0.02682 -0.08054 0.00000 -0.08054 1.99506 R6 2.08515 -0.02236 -0.07517 0.00000 -0.07517 2.00998 R7 2.90533 -0.00184 0.01931 0.00000 0.01931 2.92464 R8 2.09402 -0.01607 -0.04960 0.00000 -0.04960 2.04442 R9 2.93168 0.01388 0.09703 0.00000 0.09703 3.02870 R10 2.14088 0.00579 0.04003 0.00000 0.04003 2.18092 R11 2.92752 0.00650 0.04266 0.00000 0.04266 2.97018 R12 2.09874 -0.01444 -0.04090 0.00000 -0.04090 2.05784 R13 2.09729 -0.01504 -0.04351 0.00000 -0.04351 2.05378 R14 2.09892 -0.01455 -0.04081 0.00000 -0.04081 2.05811 R15 2.09172 -0.01704 -0.05214 0.00000 -0.05214 2.03958 A1 2.29891 -0.01400 -0.03149 0.00000 -0.03185 2.26707 A2 1.91176 0.02170 0.05483 0.00000 0.05448 1.96624 A3 2.07226 -0.00782 -0.02383 0.00000 -0.02419 2.04807 A4 1.93086 -0.01843 -0.04631 0.00000 -0.04631 1.88455 A5 1.47457 0.09369 0.32877 0.00000 0.32877 1.80334 A6 2.28525 0.01368 0.11416 0.00000 0.10931 2.39455 A7 1.82376 0.00477 -0.01325 0.00000 -0.02064 1.80311 A8 1.83558 0.00247 0.01779 0.00000 0.01177 1.84735 A9 2.18073 -0.00187 0.04924 0.00000 0.04759 2.22833 A10 1.45095 0.02408 0.07497 0.00000 0.06624 1.51718 A11 1.55270 0.03373 0.20547 0.00000 0.20016 1.75286 A12 2.21299 -0.00378 0.06322 0.00000 0.06310 2.27609 A13 1.82402 0.00335 -0.01380 0.00000 -0.01363 1.81038 A14 1.84213 -0.00246 -0.03033 0.00000 -0.03122 1.81091 A15 1.83569 -0.00092 -0.02417 0.00000 -0.02391 1.81178 A16 1.85196 0.00672 0.00382 0.00000 0.00370 1.85566 A17 1.87760 -0.00347 -0.00625 0.00000 -0.00673 1.87088 A18 2.15605 0.00549 0.07700 0.00000 0.07663 2.23268 A19 1.86900 -0.00137 -0.00400 0.00000 -0.00586 1.86313 A20 1.84620 -0.00337 -0.03542 0.00000 -0.03397 1.81222 A21 1.86464 0.00287 -0.00826 0.00000 -0.01023 1.85442 A22 1.83972 -0.00332 -0.03486 0.00000 -0.03359 1.80613 A23 1.87274 -0.00117 -0.00206 0.00000 -0.00278 1.86996 A24 3.40543 0.07526 0.28246 0.00000 0.28246 3.68789 A25 3.28431 -0.00337 -0.00373 0.00000 -0.00373 3.28058 D1 0.50890 -0.00605 -0.02411 0.00000 -0.02387 0.48503 D2 2.70088 0.01676 0.08729 0.00000 0.08703 2.78791 D3 -2.65752 -0.01197 -0.06664 0.00000 -0.06638 -2.72390 D4 -0.46554 0.01084 0.04476 0.00000 0.04452 -0.42102 D5 -2.58672 -0.02144 -0.11395 0.00000 -0.11392 -2.70063 D6 -1.12251 0.03784 0.18147 0.00000 0.18144 -0.94107 D7 0.41216 -0.01807 -0.11022 0.00000 -0.11019 0.30197 D8 1.87636 0.04120 0.18520 0.00000 0.18517 2.06154 D9 -0.69158 0.00847 0.02853 0.00000 0.03025 -0.66133 D10 -2.82247 0.00924 0.02939 0.00000 0.03100 -2.79147 D11 1.48297 0.01270 0.05479 0.00000 0.05561 1.53859 D12 -2.87917 -0.01535 -0.07101 0.00000 -0.07207 -2.95123 D13 1.27313 -0.01458 -0.07015 0.00000 -0.07131 1.20181 D14 -0.70461 -0.01112 -0.04476 0.00000 -0.04671 -0.75131 D15 -1.27009 0.02061 0.07003 0.00000 0.07173 -1.19836 D16 0.90381 0.02795 0.11584 0.00000 0.11834 1.02214 D17 2.89722 0.02444 0.09490 0.00000 0.09753 2.99474 D18 -2.68168 -0.03315 -0.15800 0.00000 -0.16086 -2.84254 D19 -0.50778 -0.02581 -0.11220 0.00000 -0.11425 -0.62204 D20 1.48563 -0.02931 -0.13314 0.00000 -0.13506 1.35057 D21 1.09375 0.00372 0.03165 0.00000 0.03248 1.12624 D22 -1.08207 -0.00173 -0.01591 0.00000 -0.01558 -1.09765 D23 -3.07058 -0.00015 0.00628 0.00000 0.00630 -3.06428 D24 -3.06350 0.00474 0.03577 0.00000 0.03615 -3.02736 D25 1.04386 -0.00071 -0.01179 0.00000 -0.01192 1.03194 D26 -0.94465 0.00087 0.01041 0.00000 0.00996 -0.93469 D27 -1.07675 0.00329 0.01977 0.00000 0.01988 -1.05686 D28 3.03062 -0.00216 -0.02779 0.00000 -0.02818 3.00244 D29 1.04211 -0.00058 -0.00560 0.00000 -0.00630 1.03580 Item Value Threshold Converged? Maximum Force 0.094239 0.000450 NO RMS Force 0.024598 0.000300 NO Maximum Displacement 0.962818 0.001800 NO RMS Displacement 0.222443 0.001200 NO Predicted change in Energy=-1.088064D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067947 -2.180075 0.841590 2 6 0 -0.043615 0.227298 -2.370292 3 6 0 0.113504 -1.097462 1.558995 4 6 0 -0.274425 1.270916 -1.376995 5 6 0 -0.098469 0.419838 1.339677 6 6 0 0.286739 1.337048 0.122817 7 1 0 0.238945 -2.315479 -0.190583 8 1 0 -0.157504 0.657675 -3.327577 9 1 0 0.530319 1.887415 -1.928579 10 1 0 0.416444 0.877276 2.183156 11 1 0 -0.119482 -3.057420 1.429140 12 1 0 0.303616 -0.592512 -1.788343 13 1 0 -0.469061 -1.353698 2.433860 14 1 0 -1.164382 0.557840 1.500776 15 1 0 1.373267 1.310205 0.052878 16 1 0 0.013846 2.326342 0.457056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.015480 0.000000 3 C 1.299537 4.149575 0.000000 4 C 4.116877 1.459127 3.792064 0.000000 5 C 2.652420 3.715368 1.547654 2.852298 0.000000 6 C 3.596478 2.748868 2.831864 1.602721 1.571753 7 H 1.054967 3.361054 2.135492 3.812264 3.152381 8 H 5.048326 1.055741 5.199282 2.048049 4.673683 9 H 4.942884 1.811216 4.609382 1.154092 3.637397 10 H 3.356880 4.622555 2.093069 3.647866 1.088963 11 H 1.072418 5.023028 1.978025 5.160707 3.478472 12 H 3.080981 1.063636 3.390544 1.993916 3.312255 13 H 1.872592 5.075473 1.081863 4.631317 2.116601 14 H 3.073977 4.043581 2.091986 3.095492 1.086816 15 H 3.808934 3.008654 3.106807 2.181964 2.148165 16 H 4.523116 3.521816 3.598143 2.135596 2.103899 6 7 8 9 10 6 C 0.000000 7 H 3.666260 0.000000 8 H 3.544590 4.340224 0.000000 9 H 2.137864 4.557395 1.985587 0.000000 10 H 2.114996 3.982440 5.544890 4.235530 0.000000 11 H 4.602483 1.817264 6.035704 6.012314 4.041979 12 H 2.715882 2.350667 2.035888 2.494213 4.236249 13 H 3.626605 2.883400 6.110388 5.525798 2.413341 14 H 2.147484 3.617455 4.933230 4.049723 1.751197 15 H 1.089107 3.806776 3.767828 2.229328 2.375083 16 H 1.079300 4.692186 4.139717 2.480052 2.289387 11 12 13 14 15 11 H 0.000000 12 H 4.075166 0.000000 13 H 2.008566 4.359292 0.000000 14 H 3.763914 3.781088 2.237876 0.000000 15 H 4.816487 2.855621 4.019903 3.016972 0.000000 16 H 5.472441 3.693980 4.205192 2.367524 1.744683 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 1.966643 1.245490 0.068883 2 6 0 -2.047001 1.279980 -0.047509 3 6 0 1.880983 -0.051089 0.087306 4 6 0 -1.889211 -0.147028 -0.307897 5 6 0 0.787162 -1.120286 -0.148506 6 6 0 -0.737164 -1.120221 0.234689 7 1 0 1.227522 1.975112 0.254109 8 1 0 -3.069100 1.520257 -0.157821 9 1 0 -2.702706 -0.319757 0.492302 10 1 0 1.180064 -2.005924 0.348599 11 1 0 2.966001 1.590978 -0.110010 12 1 0 -1.087708 1.571967 0.307205 13 1 0 2.732934 -0.365378 -0.500765 14 1 0 0.833115 -1.305437 -1.218448 15 1 0 -0.778016 -1.079135 1.322254 16 1 0 -1.070581 -2.103754 -0.059224 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1639498 2.0876831 1.5433001 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9604600066 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001512 -0.002300 0.002247 Ang= 0.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722405. 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(RHF) = -231.493773537 A.U. after 15 cycles NFock= 15 Conv=0.87D-08 -V/T= 2.0026 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 0.020934446 -0.023494644 -0.010320822 2 6 -0.032519721 0.070601642 0.134258445 3 6 -0.066435012 0.029390695 0.000713334 4 6 0.105955146 -0.038668740 -0.062058168 5 6 0.005012970 -0.000520850 -0.004029982 6 6 -0.006340611 -0.025770055 -0.009825208 7 1 0.007494044 0.002023818 -0.013494532 8 1 0.011683596 -0.025666115 -0.021317078 9 1 -0.052690159 0.041896128 0.010698493 10 1 -0.004971887 0.003242562 -0.000575644 11 1 -0.002636062 -0.010255409 -0.011627757 12 1 -0.011200333 -0.041910604 -0.037084924 13 1 0.025186599 0.014217620 0.025916599 14 1 0.000717006 -0.000830956 0.003243913 15 1 -0.001631915 0.002940918 -0.005150118 16 1 0.001441894 0.002803991 0.000653449 ------------------------------------------------------------------- Cartesian Forces: Max 0.134258445 RMS 0.035090323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058870240 RMS 0.020475832 Search for a local minimum. Step number 4 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00400 0.00566 0.00573 0.00578 0.00582 Eigenvalues --- 0.00589 0.00592 0.01331 0.02678 0.02954 Eigenvalues --- 0.03270 0.05266 0.05345 0.05646 0.11630 Eigenvalues --- 0.12012 0.12751 0.14126 0.14283 0.14441 Eigenvalues --- 0.15633 0.16043 0.16700 0.22287 0.22923 Eigenvalues --- 0.24598 0.28521 0.30548 0.30896 0.30964 Eigenvalues --- 0.31110 0.31210 0.31215 0.31223 0.31227 Eigenvalues --- 0.31239 0.31255 0.31297 0.31412 0.31438 Eigenvalues --- 0.48046 2.68237 RFO step: Lambda=-1.10213866D-01 EMin= 3.99931253D-03 Quartic linear search produced a step of 0.35226. Iteration 1 RMS(Cart)= 0.09498059 RMS(Int)= 0.02442932 Iteration 2 RMS(Cart)= 0.02567222 RMS(Int)= 0.00248175 Iteration 3 RMS(Cart)= 0.00128562 RMS(Int)= 0.00208439 Iteration 4 RMS(Cart)= 0.00000214 RMS(Int)= 0.00208439 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00208439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45577 0.04509 -0.09013 0.18491 0.09478 2.55055 R2 1.99360 0.01416 -0.02857 0.05941 0.03083 2.02443 R3 2.02658 0.00248 -0.02149 0.02366 0.00217 2.02874 R4 2.75735 -0.05887 -0.01958 -0.14102 -0.16060 2.59675 R5 1.99506 0.00761 -0.02837 0.04230 0.01393 2.00899 R6 2.00998 0.00836 -0.02648 0.04607 0.01959 2.02957 R7 2.92464 -0.01501 0.00680 -0.01579 -0.00899 2.91565 R8 2.04442 0.00403 -0.01747 0.02361 0.00614 2.05057 R9 3.02870 -0.03061 0.03418 -0.09011 -0.05593 2.97277 R10 2.18092 -0.01947 0.01410 -0.05878 -0.04468 2.13624 R11 2.97018 -0.01231 0.01503 -0.00902 0.00601 2.97619 R12 2.05784 -0.00143 -0.01441 0.00776 -0.00665 2.05119 R13 2.05378 -0.00033 -0.01533 0.01120 -0.00413 2.04966 R14 2.05811 -0.00137 -0.01437 0.00779 -0.00658 2.05153 R15 2.03958 0.00241 -0.01837 0.02035 0.00198 2.04156 A1 2.26707 -0.01652 -0.01122 -0.02537 -0.03670 2.23037 A2 1.96624 0.02374 0.01919 0.05910 0.07818 2.04442 A3 2.04807 -0.00724 -0.00852 -0.03376 -0.04239 2.00569 A4 1.88455 0.00979 -0.01631 0.12917 0.11285 1.99740 A5 1.80334 0.04832 0.11581 0.14011 0.25593 2.05927 A6 2.39455 -0.02917 0.03850 0.00812 0.04015 2.43470 A7 1.80311 0.03285 -0.00727 0.10787 0.09392 1.89704 A8 1.84735 -0.00066 0.00415 -0.02357 -0.02796 1.81939 A9 2.22833 -0.03111 0.01677 -0.04181 -0.02826 2.20007 A10 1.51718 0.04152 0.02333 0.20185 0.21827 1.73545 A11 1.75286 0.00269 0.07051 0.02945 0.09532 1.84819 A12 2.27609 -0.03933 0.02223 0.01341 0.03532 2.31141 A13 1.81038 0.01491 -0.00480 0.00161 -0.00284 1.80754 A14 1.81091 0.01018 -0.01100 -0.00109 -0.01308 1.79783 A15 1.81178 0.00864 -0.00842 -0.02101 -0.02908 1.78270 A16 1.85566 0.01417 0.00130 0.01628 0.01708 1.87274 A17 1.87088 -0.00588 -0.00237 -0.01620 -0.01862 1.85226 A18 2.23268 -0.03041 0.02699 -0.00669 0.01977 2.25245 A19 1.86313 0.00479 -0.00206 -0.01294 -0.01647 1.84666 A20 1.81222 0.00905 -0.01197 -0.00496 -0.01650 1.79573 A21 1.85442 0.01473 -0.00360 0.04429 0.03989 1.89431 A22 1.80613 0.00809 -0.01183 -0.01452 -0.02567 1.78046 A23 1.86996 -0.00417 -0.00098 -0.00900 -0.00999 1.85997 A24 3.68789 0.05811 0.09950 0.26928 0.36878 4.05667 A25 3.28058 -0.00682 -0.00131 -0.04695 -0.04826 3.23231 D1 0.48503 -0.00466 -0.00841 -0.04413 -0.05538 0.42965 D2 2.78791 0.01114 0.03066 0.09978 0.13327 2.92117 D3 -2.72390 -0.00510 -0.02338 -0.04545 -0.07167 -2.79556 D4 -0.42102 0.01069 0.01568 0.09846 0.11698 -0.30404 D5 -2.70063 -0.00744 -0.04013 -0.02640 -0.06654 -2.76718 D6 -0.94107 0.02528 0.06391 0.16364 0.22758 -0.71349 D7 0.30197 -0.00062 -0.03881 0.02055 -0.01828 0.28369 D8 2.06154 0.03211 0.06523 0.21059 0.27584 2.33738 D9 -0.66133 0.01200 0.01066 0.04997 0.05990 -0.60143 D10 -2.79147 0.01366 0.01092 0.06963 0.07974 -2.71173 D11 1.53859 0.01099 0.01959 0.08712 0.10557 1.64416 D12 -2.95123 -0.01330 -0.02539 -0.13454 -0.15886 -3.11010 D13 1.20181 -0.01165 -0.02512 -0.11488 -0.13903 1.06278 D14 -0.75131 -0.01431 -0.01645 -0.09739 -0.11320 -0.86451 D15 -1.19836 0.02395 0.02527 0.07993 0.10685 -1.09150 D16 1.02214 0.02375 0.04168 0.12851 0.17155 1.19370 D17 2.99474 0.02490 0.03436 0.11119 0.14746 -3.14098 D18 -2.84254 -0.02405 -0.05666 -0.19281 -0.25111 -3.09364 D19 -0.62204 -0.02426 -0.04025 -0.14424 -0.18641 -0.80844 D20 1.35057 -0.02311 -0.04758 -0.16155 -0.21050 1.14007 D21 1.12624 -0.00258 0.01144 0.04189 0.05409 1.18032 D22 -1.09765 0.00135 -0.00549 0.01562 0.01005 -1.08760 D23 -3.06428 -0.00302 0.00222 0.01474 0.01734 -3.04694 D24 -3.02736 -0.00181 0.01273 0.03109 0.04417 -2.98319 D25 1.03194 0.00212 -0.00420 0.00481 0.00014 1.03208 D26 -0.93469 -0.00225 0.00351 0.00394 0.00743 -0.92727 D27 -1.05686 0.00083 0.00700 0.01056 0.01766 -1.03920 D28 3.00244 0.00476 -0.00993 -0.01572 -0.02638 2.97606 D29 1.03580 0.00039 -0.00222 -0.01659 -0.01909 1.01672 Item Value Threshold Converged? Maximum Force 0.058870 0.000450 NO RMS Force 0.020476 0.000300 NO Maximum Displacement 0.437025 0.001800 NO RMS Displacement 0.105395 0.001200 NO Predicted change in Energy=-9.627053D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077573 -2.268965 0.888347 2 6 0 -0.060311 0.306916 -2.288992 3 6 0 0.046196 -1.102228 1.566143 4 6 0 -0.173849 1.339134 -1.389046 5 6 0 -0.119148 0.407719 1.295492 6 6 0 0.332278 1.328797 0.100400 7 1 0 0.335979 -2.424221 -0.139647 8 1 0 -0.123350 0.602904 -3.308120 9 1 0 0.447742 2.118679 -1.921818 10 1 0 0.375001 0.873729 2.142157 11 1 0 -0.108065 -3.165806 1.448484 12 1 0 0.163494 -0.671861 -1.907695 13 1 0 -0.465163 -1.261890 2.509801 14 1 0 -1.181980 0.567041 1.441879 15 1 0 1.416359 1.314723 0.044235 16 1 0 0.054934 2.310537 0.455955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.092634 0.000000 3 C 1.349692 4.105983 0.000000 4 C 4.274120 1.374142 3.839506 0.000000 5 C 2.714609 3.586383 1.542897 2.842053 0.000000 6 C 3.691832 2.628223 2.853091 1.573124 1.574933 7 H 1.071283 3.497976 2.177466 3.997970 3.207280 8 H 5.089040 1.063111 5.166688 2.056072 4.607750 9 H 5.223549 1.917138 4.764594 1.130448 3.687794 10 H 3.396620 4.488413 2.084301 3.603780 1.085445 11 H 1.073564 5.102039 2.072679 5.324508 3.576816 12 H 3.221175 1.074002 3.502360 2.104019 3.392017 13 H 1.984408 5.064925 1.085113 4.695870 2.093292 14 H 3.152110 3.904511 2.076130 3.102675 1.084631 15 H 3.917612 2.939418 3.167838 2.140946 2.178550 16 H 4.599926 3.400370 3.588811 2.097616 2.087066 6 7 8 9 10 6 C 0.000000 7 H 3.760688 0.000000 8 H 3.514616 4.406097 0.000000 9 H 2.174077 4.881246 2.132030 0.000000 10 H 2.092292 4.010564 5.479710 4.251010 0.000000 11 H 4.713034 1.808116 6.068665 6.292348 4.127030 12 H 2.839641 2.495298 1.915332 2.805014 4.339917 13 H 3.626677 3.002068 6.119028 5.648087 2.324200 14 H 2.161670 3.708513 4.866670 4.046978 1.734542 15 H 1.085625 3.896246 3.757083 2.334508 2.383312 16 H 1.080349 4.780341 4.137156 2.417625 2.238334 11 12 13 14 15 11 H 0.000000 12 H 4.190160 0.000000 13 H 2.208803 4.500846 0.000000 14 H 3.884261 3.816388 2.235905 0.000000 15 H 4.936692 3.053885 4.032130 3.043649 0.000000 16 H 5.567946 3.807010 4.153435 2.354099 1.736271 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 2.118934 1.185210 0.097797 2 6 0 -1.968280 1.279188 -0.090625 3 6 0 1.881899 -0.141971 0.033972 4 6 0 -1.947840 -0.087281 -0.234196 5 6 0 0.701265 -1.114484 -0.168147 6 6 0 -0.811630 -1.053842 0.265309 7 1 0 1.431926 1.962672 0.364667 8 1 0 -2.936167 1.713998 -0.156505 9 1 0 -2.866243 -0.350828 0.369950 10 1 0 1.039361 -2.028262 0.310278 11 1 0 3.128446 1.510838 -0.067706 12 1 0 -1.047459 1.773879 0.156053 13 1 0 2.711461 -0.619195 -0.477451 14 1 0 0.723568 -1.307096 -1.235306 15 1 0 -0.859308 -1.030788 1.349642 16 1 0 -1.171665 -2.026138 -0.038288 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3197193 2.0259720 1.5205417 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.5272573950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999730 0.001938 -0.000490 0.023144 Ang= 2.66 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722292. 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(RHF) = -231.583927739 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0033 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 0.017138032 0.033235981 0.009829927 2 6 -0.016694705 0.030198934 0.063688427 3 6 -0.047744470 -0.030360778 -0.022761599 4 6 0.092371067 -0.038362529 -0.037273173 5 6 0.005062700 -0.000367818 -0.008730189 6 6 -0.009964342 -0.005424025 -0.008098908 7 1 0.002660181 0.006487956 -0.001791101 8 1 0.006730310 -0.014097844 -0.010706392 9 1 -0.048988443 0.019577106 0.017309097 10 1 -0.002598061 0.001787622 0.002149203 11 1 -0.001553822 -0.001128415 -0.001665940 12 1 -0.017883009 -0.009402641 -0.015024995 13 1 0.019283407 0.003232076 0.010137307 14 1 -0.001460207 0.001363174 -0.000026166 15 1 0.000171513 -0.000418001 -0.001152760 16 1 0.003469848 0.003679203 0.004117263 ------------------------------------------------------------------- Cartesian Forces: Max 0.092371067 RMS 0.023643549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042604927 RMS 0.015017076 Search for a local minimum. Step number 5 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.02D-02 DEPred=-9.63D-02 R= 9.36D-01 TightC=F SS= 1.41D+00 RLast= 8.97D-01 DXNew= 8.4853D-01 2.6910D+00 Trust test= 9.36D-01 RLast= 8.97D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00402 0.00570 0.00578 0.00582 0.00584 Eigenvalues --- 0.00592 0.00596 0.01070 0.02483 0.02638 Eigenvalues --- 0.02902 0.05237 0.05312 0.06893 0.11867 Eigenvalues --- 0.12325 0.12877 0.14252 0.14552 0.15157 Eigenvalues --- 0.15778 0.16071 0.17475 0.22381 0.22531 Eigenvalues --- 0.23098 0.27488 0.30381 0.30595 0.30966 Eigenvalues --- 0.31145 0.31210 0.31216 0.31223 0.31227 Eigenvalues --- 0.31241 0.31264 0.31340 0.31408 0.31916 Eigenvalues --- 0.53184 2.50539 RFO step: Lambda=-5.02660098D-02 EMin= 4.01685366D-03 Quartic linear search produced a step of 0.82011. Iteration 1 RMS(Cart)= 0.09997457 RMS(Int)= 0.04829185 Iteration 2 RMS(Cart)= 0.03779110 RMS(Int)= 0.00888975 Iteration 3 RMS(Cart)= 0.00411211 RMS(Int)= 0.00834528 Iteration 4 RMS(Cart)= 0.00001803 RMS(Int)= 0.00834526 Iteration 5 RMS(Cart)= 0.00000074 RMS(Int)= 0.00834526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55055 -0.03614 0.07773 -0.17639 -0.09866 2.45188 R2 2.02443 0.00142 0.02529 0.00197 0.02725 2.05168 R3 2.02874 0.00034 0.00178 0.00866 0.01044 2.03918 R4 2.59675 -0.03219 -0.13171 -0.05992 -0.19163 2.40513 R5 2.00899 0.00594 0.01142 0.02986 0.04128 2.05027 R6 2.02957 -0.00049 0.01606 0.00317 0.01924 2.04881 R7 2.91565 -0.01341 -0.00737 -0.01212 -0.01949 2.89616 R8 2.05057 -0.00075 0.00504 -0.00088 0.00416 2.05473 R9 2.97277 -0.02211 -0.04587 -0.05515 -0.10102 2.87176 R10 2.13624 -0.02159 -0.03664 -0.07285 -0.10949 2.02674 R11 2.97619 -0.01545 0.00493 -0.02168 -0.01676 2.95944 R12 2.05119 0.00126 -0.00545 0.01409 0.00864 2.05983 R13 2.04966 0.00163 -0.00339 0.01456 0.01118 2.06083 R14 2.05153 0.00024 -0.00540 0.00943 0.00404 2.05557 R15 2.04156 0.00381 0.00163 0.02165 0.02327 2.06484 A1 2.23037 -0.01066 -0.03010 0.00393 -0.02618 2.20419 A2 2.04442 0.00717 0.06411 -0.03792 0.02617 2.07059 A3 2.00569 0.00349 -0.03476 0.03504 0.00026 2.00595 A4 1.99740 0.01110 0.09255 0.05828 0.15083 2.14823 A5 2.05927 0.01244 0.20989 -0.14623 0.06365 2.12292 A6 2.43470 -0.03223 0.03292 -0.01576 0.00415 2.43885 A7 1.89704 0.01937 0.07703 0.00445 0.06886 1.96590 A8 1.81939 0.01308 -0.02293 0.05519 0.01786 1.83726 A9 2.20007 -0.01188 -0.02317 0.05326 -0.00106 2.19901 A10 1.73545 0.03148 0.17900 0.14757 0.29735 2.03280 A11 1.84819 0.00047 0.07817 0.00468 0.04277 1.89095 A12 2.31141 -0.04260 0.02896 -0.01132 0.01691 2.32831 A13 1.80754 0.01288 -0.00233 -0.01003 -0.01187 1.79567 A14 1.79783 0.01495 -0.01073 0.02853 0.01640 1.81423 A15 1.78270 0.01207 -0.02385 0.00177 -0.02165 1.76105 A16 1.87274 0.01174 0.01401 -0.00106 0.01176 1.88450 A17 1.85226 -0.00496 -0.01527 -0.01197 -0.02705 1.82521 A18 2.25245 -0.03719 0.01622 -0.04891 -0.03323 2.21923 A19 1.84666 0.01140 -0.01351 0.02198 0.00771 1.85438 A20 1.79573 0.01319 -0.01353 0.03865 0.02427 1.82000 A21 1.89431 0.01209 0.03271 0.01625 0.04908 1.94339 A22 1.78046 0.00832 -0.02105 -0.01272 -0.03347 1.74699 A23 1.85997 -0.00459 -0.00819 -0.01356 -0.02113 1.83883 A24 4.05667 0.02354 0.30244 -0.08795 0.21448 4.27115 A25 3.23231 -0.00568 -0.03958 -0.05388 -0.09346 3.13886 D1 0.42965 -0.00512 -0.04542 -0.06791 -0.11745 0.31220 D2 2.92117 0.00738 0.10929 0.05327 0.16669 3.08786 D3 -2.79556 -0.00479 -0.05877 -0.05037 -0.11327 -2.90883 D4 -0.30404 0.00771 0.09594 0.07081 0.17087 -0.13317 D5 -2.76718 -0.00375 -0.05457 0.00131 -0.06632 -2.83350 D6 -0.71349 0.01875 0.18664 0.17215 0.37185 -0.34165 D7 0.28369 0.00193 -0.01499 0.05518 0.02713 0.31083 D8 2.33738 0.02442 0.22622 0.22603 0.46530 2.80268 D9 -0.60143 0.00810 0.04913 0.00576 0.05301 -0.54842 D10 -2.71173 0.00864 0.06539 0.02447 0.08805 -2.62369 D11 1.64416 0.00455 0.08658 0.03100 0.11582 1.75998 D12 -3.11010 -0.00633 -0.13028 -0.10199 -0.23051 2.94257 D13 1.06278 -0.00578 -0.11402 -0.08327 -0.19548 0.86731 D14 -0.86451 -0.00988 -0.09283 -0.07675 -0.16770 -1.03221 D15 -1.09150 0.02051 0.08763 0.06928 0.15378 -0.93772 D16 1.19370 0.01576 0.14069 0.07284 0.20998 1.40368 D17 -3.14098 0.02002 0.12093 0.08108 0.19927 -2.94171 D18 -3.09364 -0.01619 -0.20593 -0.17572 -0.37850 2.81104 D19 -0.80844 -0.02094 -0.15287 -0.17216 -0.32230 -1.13074 D20 1.14007 -0.01668 -0.17263 -0.16392 -0.33301 0.80705 D21 1.18032 -0.00441 0.04436 0.03489 0.07954 1.25986 D22 -1.08760 0.00150 0.00825 0.03028 0.03831 -1.04928 D23 -3.04694 -0.00156 0.01422 0.04518 0.06030 -2.98664 D24 -2.98319 -0.00411 0.03622 0.01199 0.04814 -2.93505 D25 1.03208 0.00180 0.00011 0.00739 0.00691 1.03899 D26 -0.92727 -0.00126 0.00609 0.02228 0.02890 -0.89837 D27 -1.03920 -0.00039 0.01448 -0.00087 0.01331 -1.02590 D28 2.97606 0.00551 -0.02163 -0.00548 -0.02792 2.94814 D29 1.01672 0.00245 -0.01565 0.00942 -0.00594 1.01078 Item Value Threshold Converged? Maximum Force 0.042605 0.000450 NO RMS Force 0.015017 0.000300 NO Maximum Displacement 0.466876 0.001800 NO RMS Displacement 0.123481 0.001200 NO Predicted change in Energy=-6.807708D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102769 -2.243149 0.885118 2 6 0 -0.069745 0.341642 -2.175688 3 6 0 -0.034542 -1.113451 1.508323 4 6 0 -0.012262 1.338414 -1.386382 5 6 0 -0.155168 0.383537 1.202896 6 6 0 0.418750 1.300382 0.070387 7 1 0 0.440695 -2.375653 -0.138114 8 1 0 -0.110658 0.442576 -3.255163 9 1 0 0.316530 2.266534 -1.811539 10 1 0 0.283405 0.847923 2.086149 11 1 0 -0.062654 -3.158738 1.431709 12 1 0 -0.083566 -0.677132 -1.805067 13 1 0 -0.438873 -1.234710 2.510355 14 1 0 -1.223619 0.584163 1.289223 15 1 0 1.506453 1.290219 0.065794 16 1 0 0.140174 2.282648 0.459574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.009917 0.000000 3 C 1.297481 3.961120 0.000000 4 C 4.242704 1.272739 3.793607 0.000000 5 C 2.658382 3.379924 1.532583 2.763435 0.000000 6 C 3.649690 2.490514 2.846001 1.519669 1.566066 7 H 1.085704 3.434523 2.128323 3.944317 3.125139 8 H 4.939696 1.084956 5.011768 2.074742 4.458673 9 H 5.258792 1.996753 4.750688 1.072506 3.585386 10 H 3.321119 4.306308 2.069290 3.519442 1.090016 11 H 1.079088 5.026532 2.046915 5.307405 3.550863 12 H 3.118369 1.084182 3.342354 2.059807 3.190296 13 H 1.987894 4.957836 1.087316 4.689085 2.099681 14 H 3.149016 3.660034 2.084179 3.032349 1.090546 15 H 3.889255 2.899731 3.198935 2.101817 2.208180 16 H 4.545913 3.279661 3.558636 2.079030 2.060674 6 7 8 9 10 6 C 0.000000 7 H 3.682009 0.000000 8 H 3.474966 4.238207 0.000000 9 H 2.117910 4.936160 2.365030 0.000000 10 H 2.070346 3.919634 5.371146 4.147954 0.000000 11 H 4.687078 1.825082 5.910883 6.332141 4.074479 12 H 2.771319 2.436916 1.832282 2.970739 4.195476 13 H 3.621553 3.014926 6.013503 5.613208 2.244771 14 H 2.167004 3.683442 4.680831 3.849306 1.725045 15 H 1.087761 3.823093 3.789763 2.427651 2.402771 16 H 1.092666 4.706094 4.153078 2.278006 2.173637 11 12 13 14 15 11 H 0.000000 12 H 4.078667 0.000000 13 H 2.237611 4.365776 0.000000 14 H 3.921409 3.530611 2.327077 0.000000 15 H 4.911318 3.146228 4.016894 3.073856 0.000000 16 H 5.531263 3.733491 4.112518 2.330901 1.733984 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 2.145185 1.081109 0.150572 2 6 0 -1.851081 1.246687 -0.135568 3 6 0 1.847365 -0.168129 -0.034270 4 6 0 -1.942484 -0.022669 -0.119933 5 6 0 0.616177 -1.061892 -0.219131 6 6 0 -0.854703 -0.991150 0.313852 7 1 0 1.469494 1.858988 0.492773 8 1 0 -2.714446 1.902114 -0.181902 9 1 0 -2.891762 -0.430096 0.168414 10 1 0 0.941777 -2.013918 0.200113 11 1 0 3.170773 1.392298 0.025036 12 1 0 -0.890256 1.748040 -0.105414 13 1 0 2.680490 -0.742569 -0.431984 14 1 0 0.576271 -1.235109 -1.295093 15 1 0 -0.883485 -1.014106 1.400989 16 1 0 -1.221601 -1.969391 -0.006067 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7139299 2.0860545 1.5920000 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9271130204 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 -0.003060 -0.000531 0.016857 Ang= -1.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722602. 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(RHF) = -231.637807812 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0014 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 0.020520441 -0.022954892 -0.027294868 2 6 -0.019303890 -0.065988385 -0.043319219 3 6 -0.031674666 0.021057275 0.016283221 4 6 0.052102823 0.031671210 0.035782212 5 6 0.004945453 0.003615029 0.003927375 6 6 -0.010648801 0.010515289 0.010304548 7 1 -0.004412861 0.005370500 0.006853198 8 1 0.000449588 0.000448147 0.007904372 9 1 -0.020508846 0.013249945 -0.003010391 10 1 -0.003315198 -0.000753264 0.000944997 11 1 0.001177493 0.001815390 -0.003692148 12 1 -0.004595609 0.005605276 -0.003482355 13 1 0.009085619 0.002307228 0.000465273 14 1 0.001745015 0.000124231 -0.003582253 15 1 -0.001234256 -0.004622060 0.002155934 16 1 0.005667695 -0.001460920 -0.000239896 ------------------------------------------------------------------- Cartesian Forces: Max 0.065988385 RMS 0.018492354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072121081 RMS 0.013805926 Search for a local minimum. Step number 6 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -5.39D-02 DEPred=-6.81D-02 R= 7.91D-01 TightC=F SS= 1.41D+00 RLast= 1.15D+00 DXNew= 1.4270D+00 3.4560D+00 Trust test= 7.91D-01 RLast= 1.15D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00404 0.00571 0.00577 0.00582 0.00585 Eigenvalues --- 0.00593 0.00619 0.00772 0.01667 0.02412 Eigenvalues --- 0.02984 0.05217 0.05356 0.07203 0.11621 Eigenvalues --- 0.12495 0.14283 0.14452 0.14706 0.15743 Eigenvalues --- 0.15885 0.16076 0.17978 0.21995 0.22202 Eigenvalues --- 0.22334 0.29760 0.30471 0.30586 0.30976 Eigenvalues --- 0.31209 0.31215 0.31221 0.31224 0.31235 Eigenvalues --- 0.31258 0.31295 0.31396 0.31564 0.40402 Eigenvalues --- 0.55659 2.27748 RFO step: Lambda=-3.85561221D-02 EMin= 4.04103680D-03 Quartic linear search produced a step of 0.10504. Iteration 1 RMS(Cart)= 0.08678945 RMS(Int)= 0.00876858 Iteration 2 RMS(Cart)= 0.00831481 RMS(Int)= 0.00446045 Iteration 3 RMS(Cart)= 0.00010015 RMS(Int)= 0.00445946 Iteration 4 RMS(Cart)= 0.00000063 RMS(Int)= 0.00445946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45188 0.02715 -0.01036 0.08623 0.07587 2.52775 R2 2.05168 -0.00849 0.00286 -0.00718 -0.00432 2.04736 R3 2.03918 -0.00359 0.00110 0.00404 0.00514 2.04432 R4 2.40513 0.07212 -0.02013 0.20151 0.18138 2.58651 R5 2.05027 -0.00784 0.00434 -0.00172 0.00262 2.05288 R6 2.04881 -0.00640 0.00202 0.00057 0.00259 2.05140 R7 2.89616 -0.00931 -0.00205 -0.00683 -0.00887 2.88729 R8 2.05473 -0.00321 0.00044 0.00066 0.00110 2.05583 R9 2.87176 0.00319 -0.01061 -0.00213 -0.01274 2.85901 R10 2.02674 0.00637 -0.01150 0.00517 -0.00633 2.02041 R11 2.95944 -0.00990 -0.00176 -0.01058 -0.01234 2.94710 R12 2.05983 -0.00089 0.00091 0.00823 0.00914 2.06897 R13 2.06083 -0.00197 0.00117 0.00569 0.00687 2.06770 R14 2.05557 -0.00120 0.00042 0.00676 0.00718 2.06275 R15 2.06484 -0.00284 0.00244 0.00527 0.00772 2.07256 A1 2.20419 -0.00734 -0.00275 0.00574 0.00293 2.20712 A2 2.07059 0.00608 0.00275 -0.01154 -0.00885 2.06174 A3 2.00595 0.00135 0.00003 0.00709 0.00706 2.01300 A4 2.14823 -0.00269 0.01584 0.00638 0.02222 2.17045 A5 2.12292 0.00295 0.00669 -0.10310 -0.09641 2.02651 A6 2.43885 -0.03152 0.00044 -0.03016 -0.03418 2.40466 A7 1.96590 0.01719 0.00723 0.02669 0.02946 1.99535 A8 1.83726 0.01431 0.00188 0.03954 0.03689 1.87415 A9 2.19901 0.00229 -0.00011 0.08232 0.06190 2.26091 A10 2.03280 0.00249 0.03123 0.02871 0.03960 2.07240 A11 1.89095 0.00434 0.00449 0.04164 0.02485 1.91580 A12 2.32831 -0.04309 0.00178 -0.03266 -0.03089 2.29742 A13 1.79567 0.01083 -0.00125 -0.00348 -0.00471 1.79096 A14 1.81423 0.01682 0.00172 0.02928 0.03102 1.84524 A15 1.76105 0.01414 -0.00227 0.01810 0.01572 1.77677 A16 1.88450 0.01075 0.00124 -0.00056 0.00075 1.88525 A17 1.82521 -0.00396 -0.00284 -0.01037 -0.01319 1.81203 A18 2.21923 -0.03129 -0.00349 -0.03495 -0.03835 2.18088 A19 1.85438 0.01385 0.00081 0.02903 0.02972 1.88410 A20 1.82000 0.00904 0.00255 0.01608 0.01846 1.83845 A21 1.94339 0.00506 0.00516 -0.00449 0.00087 1.94426 A22 1.74699 0.01051 -0.00352 0.00702 0.00369 1.75068 A23 1.83883 -0.00366 -0.00222 -0.01101 -0.01342 1.82542 A24 4.27115 0.00026 0.02253 -0.09672 -0.07419 4.19697 A25 3.13886 -0.00196 -0.00982 -0.01529 -0.02510 3.11375 D1 0.31220 -0.00501 -0.01234 -0.11130 -0.12394 0.18826 D2 3.08786 0.00127 0.01751 0.05644 0.07425 -3.12108 D3 -2.90883 -0.00332 -0.01190 -0.09032 -0.10252 -3.01135 D4 -0.13317 0.00296 0.01795 0.07741 0.09567 -0.03751 D5 -2.83350 -0.00797 -0.00697 -0.12502 -0.13478 -2.96828 D6 -0.34165 0.01013 0.03906 0.16492 0.20677 -0.13488 D7 0.31083 -0.00601 0.00285 -0.10973 -0.10968 0.20115 D8 2.80268 0.01209 0.04887 0.18021 0.23187 3.03455 D9 -0.54842 0.00687 0.00557 0.04276 0.04842 -0.50000 D10 -2.62369 0.00517 0.00925 0.04389 0.05300 -2.57068 D11 1.75998 0.00027 0.01217 0.04673 0.05881 1.81879 D12 2.94257 -0.00029 -0.02421 -0.11685 -0.14089 2.80169 D13 0.86731 -0.00199 -0.02053 -0.11572 -0.13630 0.73101 D14 -1.03221 -0.00689 -0.01761 -0.11288 -0.13049 -1.16270 D15 -0.93772 0.01315 0.01615 0.07953 0.09535 -0.84238 D16 1.40368 0.00455 0.02206 0.07088 0.09233 1.49600 D17 -2.94171 0.00952 0.02093 0.07641 0.09723 -2.84448 D18 2.81104 -0.00327 -0.03976 -0.18591 -0.22530 2.58574 D19 -1.13074 -0.01187 -0.03385 -0.19456 -0.22832 -1.35907 D20 0.80705 -0.00689 -0.03498 -0.18903 -0.22342 0.58364 D21 1.25986 -0.00608 0.00835 0.03017 0.03859 1.29845 D22 -1.04928 0.00083 0.00402 0.02818 0.03217 -1.01711 D23 -2.98664 -0.00189 0.00633 0.03870 0.04519 -2.94145 D24 -2.93505 -0.00486 0.00506 0.02156 0.02658 -2.90847 D25 1.03899 0.00205 0.00073 0.01957 0.02016 1.05915 D26 -0.89837 -0.00067 0.00304 0.03009 0.03318 -0.86519 D27 -1.02590 0.00003 0.00140 0.01744 0.01881 -1.00709 D28 2.94814 0.00695 -0.00293 0.01544 0.01239 2.96053 D29 1.01078 0.00423 -0.00062 0.02596 0.02541 1.03619 Item Value Threshold Converged? Maximum Force 0.072121 0.000450 NO RMS Force 0.013806 0.000300 NO Maximum Displacement 0.212998 0.001800 NO RMS Displacement 0.087928 0.001200 NO Predicted change in Energy=-2.836837D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.137453 -2.214893 0.831636 2 6 0 -0.096752 0.260635 -2.214514 3 6 0 -0.097834 -1.081914 1.502640 4 6 0 0.100452 1.308163 -1.355915 5 6 0 -0.194730 0.412682 1.200589 6 6 0 0.483134 1.294933 0.107753 7 1 0 0.495552 -2.297001 -0.187588 8 1 0 -0.220176 0.363425 -3.288913 9 1 0 0.262820 2.283231 -1.763313 10 1 0 0.183089 0.867798 2.121905 11 1 0 0.011733 -3.153203 1.355155 12 1 0 -0.154290 -0.724159 -1.761417 13 1 0 -0.435970 -1.229218 2.526108 14 1 0 -1.263083 0.648761 1.211454 15 1 0 1.571525 1.240313 0.170440 16 1 0 0.234770 2.295655 0.481557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.932189 0.000000 3 C 1.337627 3.952172 0.000000 4 C 4.147127 1.368721 3.731369 0.000000 5 C 2.674064 3.419889 1.527887 2.724836 0.000000 6 C 3.600330 2.607482 2.816493 1.512925 1.559537 7 H 1.083417 3.316738 2.164581 3.810288 3.121843 8 H 4.873863 1.086340 5.006291 2.175274 4.489845 9 H 5.194477 2.103276 4.703266 1.069155 3.534546 10 H 3.342134 4.387651 2.064893 3.506562 1.094852 11 H 1.081806 4.940505 2.079422 5.221260 3.575200 12 H 3.005216 1.085553 3.284089 2.087980 3.172936 13 H 2.042451 4.980785 1.087898 4.668634 2.123919 14 H 3.210339 3.639810 2.106616 2.980842 1.094180 15 H 3.798972 3.070980 3.155036 2.120947 2.205864 16 H 4.525159 3.394115 3.544179 2.090332 2.060841 6 7 8 9 10 6 C 0.000000 7 H 3.604076 0.000000 8 H 3.591614 4.148295 0.000000 9 H 2.127477 4.849288 2.499279 0.000000 10 H 2.080692 3.930310 5.449217 4.135785 0.000000 11 H 4.643721 1.829541 5.829908 6.272376 4.097038 12 H 2.824330 2.317987 1.876279 3.036178 4.210504 13 H 3.614489 3.061378 6.033038 5.587909 2.223530 14 H 2.164479 3.705081 4.628431 3.721438 1.722879 15 H 1.091562 3.714632 3.993275 2.557300 2.423786 16 H 1.096750 4.648467 4.261096 2.245080 2.175359 11 12 13 14 15 11 H 0.000000 12 H 3.954850 0.000000 13 H 2.296364 4.326349 0.000000 14 H 4.012572 3.457209 2.437054 0.000000 15 H 4.810352 3.251101 3.959519 3.077117 0.000000 16 H 5.522950 3.781743 4.129746 2.342770 1.731316 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 2.066944 1.123354 0.200021 2 6 0 -1.843321 1.300566 -0.174854 3 6 0 1.828302 -0.159654 -0.093555 4 6 0 -1.901203 -0.059391 -0.031455 5 6 0 0.616602 -1.073284 -0.271046 6 6 0 -0.810980 -1.034360 0.355573 7 1 0 1.344746 1.846750 0.559079 8 1 0 -2.711116 1.940638 -0.306667 9 1 0 -2.857666 -0.524602 0.077407 10 1 0 0.990978 -2.038736 0.084545 11 1 0 3.084643 1.482706 0.126122 12 1 0 -0.850145 1.738759 -0.178386 13 1 0 2.704763 -0.715086 -0.420407 14 1 0 0.508620 -1.216288 -1.350454 15 1 0 -0.768781 -1.076561 1.445502 16 1 0 -1.184109 -2.020962 0.055155 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3393532 2.1565053 1.6141242 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3357312815 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.003558 -0.001156 -0.006588 Ang= -0.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722602. 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(RHF) = -231.652780215 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0035 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 0.005541465 0.020148538 0.005221814 2 6 0.001932056 0.032814412 0.051717894 3 6 -0.006901031 -0.022743042 -0.010352321 4 6 0.009281622 -0.046883634 -0.045381129 5 6 0.000242319 0.004220483 0.010672713 6 6 -0.003226944 0.004003804 0.008121913 7 1 -0.004738358 0.005989585 0.006571314 8 1 0.000802562 0.001413180 0.012388589 9 1 -0.007574513 0.005490370 -0.007154211 10 1 -0.003134905 -0.001190203 -0.002476627 11 1 0.001901049 0.004220584 -0.003904715 12 1 -0.001691871 0.003997036 -0.012093388 13 1 0.002994112 0.000055741 -0.005188359 14 1 0.003638810 -0.002165849 -0.004083098 15 1 -0.003471311 -0.005543877 0.000624308 16 1 0.004404939 -0.003827126 -0.004684697 ------------------------------------------------------------------- Cartesian Forces: Max 0.051717894 RMS 0.014608949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062032656 RMS 0.012319157 Search for a local minimum. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.50D-02 DEPred=-2.84D-02 R= 5.28D-01 TightC=F SS= 1.41D+00 RLast= 6.99D-01 DXNew= 2.4000D+00 2.0984D+00 Trust test= 5.28D-01 RLast= 6.99D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00403 0.00564 0.00576 0.00579 0.00583 Eigenvalues --- 0.00586 0.00600 0.00644 0.02108 0.02537 Eigenvalues --- 0.03153 0.05244 0.05412 0.07288 0.11314 Eigenvalues --- 0.12274 0.14107 0.14583 0.15111 0.15921 Eigenvalues --- 0.16005 0.16121 0.18760 0.21572 0.22051 Eigenvalues --- 0.22345 0.30342 0.30556 0.30626 0.30980 Eigenvalues --- 0.31179 0.31214 0.31218 0.31223 0.31235 Eigenvalues --- 0.31258 0.31282 0.31400 0.32141 0.49985 Eigenvalues --- 0.65770 1.95001 RFO step: Lambda=-1.41610990D-02 EMin= 4.03236752D-03 Quartic linear search produced a step of -0.14790. Iteration 1 RMS(Cart)= 0.08240035 RMS(Int)= 0.00375709 Iteration 2 RMS(Cart)= 0.00448822 RMS(Int)= 0.00041841 Iteration 3 RMS(Cart)= 0.00001785 RMS(Int)= 0.00041815 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041815 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52775 -0.02920 -0.01122 0.00223 -0.00899 2.51876 R2 2.04736 -0.00820 0.00064 -0.01148 -0.01084 2.03652 R3 2.04432 -0.00577 -0.00076 -0.00744 -0.00820 2.03611 R4 2.58651 -0.06203 -0.02683 -0.08120 -0.10802 2.47849 R5 2.05288 -0.01221 -0.00039 -0.02039 -0.02078 2.03210 R6 2.05140 -0.00858 -0.00038 -0.00987 -0.01026 2.04114 R7 2.88729 -0.00909 0.00131 -0.01274 -0.01143 2.87586 R8 2.05583 -0.00582 -0.00016 -0.00981 -0.00997 2.04586 R9 2.85901 -0.00022 0.00188 -0.01115 -0.00927 2.84974 R10 2.02041 0.00658 0.00094 0.00369 0.00462 2.02503 R11 2.94710 -0.00711 0.00182 -0.00475 -0.00293 2.94417 R12 2.06897 -0.00366 -0.00135 -0.00331 -0.00466 2.06431 R13 2.06770 -0.00406 -0.00102 -0.00486 -0.00588 2.06182 R14 2.06275 -0.00315 -0.00106 -0.00311 -0.00417 2.05858 R15 2.07256 -0.00609 -0.00114 -0.00779 -0.00893 2.06362 A1 2.20712 -0.00845 -0.00043 -0.01470 -0.01547 2.19166 A2 2.06174 0.00591 0.00131 0.01642 0.01740 2.07913 A3 2.01300 0.00258 -0.00104 0.00074 -0.00063 2.01237 A4 2.17045 -0.00995 -0.00329 -0.02810 -0.03138 2.13907 A5 2.02651 0.01474 0.01426 -0.01403 0.00023 2.02674 A6 2.40466 -0.02630 0.00506 -0.03538 -0.03172 2.37295 A7 1.99535 0.01229 -0.00436 0.02676 0.02101 2.01636 A8 1.87415 0.01404 -0.00546 0.02629 0.01944 1.89359 A9 2.26091 -0.01221 -0.00916 -0.00212 -0.01137 2.24955 A10 2.07240 0.00060 -0.00586 0.00025 -0.00586 2.06654 A11 1.91580 0.01275 -0.00368 0.04548 0.04182 1.95763 A12 2.29742 -0.03894 0.00457 -0.04144 -0.03684 2.26058 A13 1.79096 0.01058 0.00070 0.00502 0.00585 1.79681 A14 1.84524 0.01440 -0.00459 0.02538 0.02067 1.86591 A15 1.77677 0.01210 -0.00232 0.02018 0.01795 1.79472 A16 1.88525 0.01038 -0.00011 0.00265 0.00251 1.88776 A17 1.81203 -0.00297 0.00195 -0.00751 -0.00567 1.80636 A18 2.18088 -0.02390 0.00567 -0.02826 -0.02262 2.15826 A19 1.88410 0.01076 -0.00440 0.02331 0.01880 1.90290 A20 1.83845 0.00384 -0.00273 -0.00181 -0.00439 1.83406 A21 1.94426 0.00279 -0.00013 -0.00852 -0.00867 1.93559 A22 1.75068 0.01174 -0.00055 0.02298 0.02247 1.77315 A23 1.82542 -0.00217 0.00198 -0.00463 -0.00257 1.82285 A24 4.19697 0.00479 0.01097 -0.04213 -0.03116 4.16581 A25 3.11375 -0.00076 0.00371 0.03730 0.04101 3.15477 D1 0.18826 -0.00312 0.01833 -0.17733 -0.15912 0.02914 D2 -3.12108 -0.00054 -0.01098 -0.00997 -0.02083 3.14128 D3 -3.01135 -0.00211 0.01516 -0.12336 -0.10832 -3.11968 D4 -0.03751 0.00048 -0.01415 0.04400 0.02997 -0.00753 D5 -2.96828 -0.00405 0.01993 -0.16193 -0.14111 -3.10939 D6 -0.13488 0.00339 -0.03058 0.03850 0.00702 -0.12786 D7 0.20115 -0.00329 0.01622 -0.19923 -0.18212 0.01903 D8 3.03455 0.00415 -0.03430 0.00120 -0.03399 3.00056 D9 -0.50000 0.00531 -0.00716 0.03797 0.03079 -0.46922 D10 -2.57068 0.00362 -0.00784 0.03210 0.02422 -2.54646 D11 1.81879 -0.00183 -0.00870 0.03004 0.02119 1.83998 D12 2.80169 0.00265 0.02084 -0.12226 -0.10129 2.70040 D13 0.73101 0.00097 0.02016 -0.12812 -0.10786 0.62315 D14 -1.16270 -0.00448 0.01930 -0.13018 -0.11089 -1.27359 D15 -0.84238 0.00838 -0.01410 0.00256 -0.01082 -0.85320 D16 1.49600 -0.00006 -0.01366 -0.01342 -0.02648 1.46952 D17 -2.84448 0.00376 -0.01438 -0.00968 -0.02349 -2.86798 D18 2.58574 0.00275 0.03332 -0.17817 -0.14539 2.44035 D19 -1.35907 -0.00569 0.03377 -0.19416 -0.16105 -1.52011 D20 0.58364 -0.00188 0.03304 -0.19042 -0.15806 0.42558 D21 1.29845 -0.00506 -0.00571 0.06107 0.05555 1.35400 D22 -1.01711 0.00117 -0.00476 0.06600 0.06126 -0.95585 D23 -2.94145 -0.00302 -0.00668 0.06295 0.05631 -2.88514 D24 -2.90847 -0.00370 -0.00393 0.06128 0.05740 -2.85107 D25 1.05915 0.00254 -0.00298 0.06620 0.06311 1.12226 D26 -0.86519 -0.00165 -0.00491 0.06315 0.05816 -0.80703 D27 -1.00709 0.00151 -0.00278 0.06226 0.05954 -0.94755 D28 2.96053 0.00775 -0.00183 0.06718 0.06525 3.02578 D29 1.03619 0.00356 -0.00376 0.06414 0.06030 1.09649 Item Value Threshold Converged? Maximum Force 0.062033 0.000450 NO RMS Force 0.012319 0.000300 NO Maximum Displacement 0.249238 0.001800 NO RMS Displacement 0.082210 0.001200 NO Predicted change in Energy=-1.039049D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.148560 -2.169674 0.806288 2 6 0 -0.095302 0.253440 -2.149283 3 6 0 -0.149061 -1.066868 1.493157 4 6 0 0.136068 1.268223 -1.351242 5 6 0 -0.234846 0.421754 1.188792 6 6 0 0.514520 1.257639 0.108479 7 1 0 0.444408 -2.202436 -0.229468 8 1 0 -0.332329 0.378492 -3.190696 9 1 0 0.203746 2.248270 -1.779326 10 1 0 0.094424 0.882029 2.123156 11 1 0 0.104818 -3.124756 1.303114 12 1 0 -0.022399 -0.727967 -1.704087 13 1 0 -0.427246 -1.222442 2.527797 14 1 0 -1.294970 0.675081 1.139875 15 1 0 1.592585 1.127290 0.194949 16 1 0 0.334714 2.277129 0.456072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.829667 0.000000 3 C 1.332872 3.874722 0.000000 4 C 4.058845 1.311558 3.691145 0.000000 5 C 2.647415 3.345227 1.521838 2.702936 0.000000 6 C 3.516722 2.545149 2.785858 1.508020 1.557989 7 H 1.077679 3.163590 2.146895 3.660454 3.059285 8 H 4.764482 1.075343 4.905215 2.096332 4.380787 9 H 5.119246 2.050767 4.671590 1.071601 3.512584 10 H 3.324148 4.322597 2.062615 3.496044 1.092386 11 H 1.077465 4.834387 2.082180 5.132723 3.564572 12 H 2.899954 1.080126 3.217650 2.033318 3.120215 13 H 2.047533 4.915637 1.082622 4.644102 2.129163 14 H 3.207443 3.526407 2.114782 2.933488 1.091069 15 H 3.650879 3.017946 3.087556 2.128852 2.196591 16 H 4.464455 3.326876 3.534388 2.079360 2.074535 6 7 8 9 10 6 C 0.000000 7 H 3.477246 0.000000 8 H 3.517756 4.004171 0.000000 9 H 2.154470 4.718979 2.403209 0.000000 10 H 2.092005 3.895029 5.354689 4.136173 0.000000 11 H 4.560744 1.820660 5.714733 6.195210 4.089853 12 H 2.741589 2.136930 1.878913 2.985764 4.153736 13 H 3.590379 3.053306 5.939122 5.567343 2.205600 14 H 2.162731 3.630516 4.446177 3.639067 1.714667 15 H 1.089354 3.547607 3.965928 2.661434 2.454104 16 H 1.092022 4.533046 4.165175 2.239417 2.187056 11 12 13 14 15 11 H 0.000000 12 H 3.847602 0.000000 13 H 2.324163 4.279866 0.000000 14 H 4.052754 3.417032 2.505967 0.000000 15 H 4.639113 3.107489 3.878549 3.071703 0.000000 16 H 5.472723 3.718120 4.137588 2.385375 1.724111 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 2.009254 1.115210 0.213636 2 6 0 -1.796151 1.255275 -0.193326 3 6 0 1.811526 -0.156927 -0.131501 4 6 0 -1.875576 -0.040148 -0.004233 5 6 0 0.605913 -1.070601 -0.297902 6 6 0 -0.788956 -1.007312 0.393229 7 1 0 1.240039 1.814673 0.497273 8 1 0 -2.650244 1.856103 -0.450024 9 1 0 -2.845743 -0.495091 0.007230 10 1 0 0.989920 -2.042821 0.019325 11 1 0 3.013548 1.505312 0.225682 12 1 0 -0.818398 1.695701 -0.064115 13 1 0 2.703218 -0.714839 -0.387800 14 1 0 0.448722 -1.196457 -1.370228 15 1 0 -0.685376 -0.999082 1.477617 16 1 0 -1.191745 -1.996487 0.165621 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4704451 2.2301783 1.6779595 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.9580293205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003398 -0.000452 -0.001160 Ang= 0.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722956. 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(RHF) = -231.662717701 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0023 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 -0.001089553 0.018115555 0.003890211 2 6 0.000881908 -0.010290876 0.015785303 3 6 0.005642883 -0.018492112 -0.008418892 4 6 0.006208538 0.004149171 -0.006793216 5 6 -0.005235227 0.005709349 0.007411294 6 6 0.005502380 0.005398424 0.008282290 7 1 -0.000761957 0.004291372 0.004394728 8 1 0.002631911 -0.003889186 0.002723299 9 1 -0.006749849 0.005062597 -0.001638774 10 1 -0.000940016 -0.000367920 -0.002297613 11 1 0.000024020 0.002160717 -0.001815992 12 1 -0.008190343 -0.000752426 -0.013327743 13 1 -0.000086496 -0.001472224 -0.003105277 14 1 0.001234959 -0.001964701 -0.004062471 15 1 -0.001892945 -0.005201614 0.000594408 16 1 0.002819787 -0.002456124 -0.001621553 ------------------------------------------------------------------- Cartesian Forces: Max 0.018492112 RMS 0.006410269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032377209 RMS 0.008075231 Search for a local minimum. Step number 8 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -9.94D-03 DEPred=-1.04D-02 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 5.09D-01 DXNew= 3.5290D+00 1.5265D+00 Trust test= 9.56D-01 RLast= 5.09D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00405 0.00511 0.00573 0.00578 0.00579 Eigenvalues --- 0.00586 0.00598 0.00880 0.02377 0.02669 Eigenvalues --- 0.03233 0.05278 0.05433 0.07617 0.11134 Eigenvalues --- 0.11992 0.13782 0.14396 0.15282 0.15874 Eigenvalues --- 0.16033 0.16170 0.17585 0.21465 0.21999 Eigenvalues --- 0.22227 0.29798 0.30538 0.30668 0.30990 Eigenvalues --- 0.31144 0.31214 0.31218 0.31230 0.31236 Eigenvalues --- 0.31256 0.31310 0.31440 0.31458 0.53216 Eigenvalues --- 0.62767 1.52433 RFO step: Lambda=-1.02572457D-02 EMin= 4.05201639D-03 Quartic linear search produced a step of 0.20748. Iteration 1 RMS(Cart)= 0.08708884 RMS(Int)= 0.00377757 Iteration 2 RMS(Cart)= 0.00794637 RMS(Int)= 0.00028397 Iteration 3 RMS(Cart)= 0.00002773 RMS(Int)= 0.00028359 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51876 -0.02407 -0.00186 -0.04150 -0.04336 2.47540 R2 2.03652 -0.00456 -0.00225 -0.01415 -0.01640 2.02012 R3 2.03611 -0.00275 -0.00170 -0.00950 -0.01121 2.02491 R4 2.47849 0.00923 -0.02241 -0.00727 -0.02968 2.44880 R5 2.03210 -0.00367 -0.00431 -0.01791 -0.02222 2.00988 R6 2.04114 -0.00536 -0.00213 -0.01483 -0.01696 2.02418 R7 2.87586 -0.00530 -0.00237 -0.00645 -0.00882 2.86704 R8 2.04586 -0.00273 -0.00207 -0.01190 -0.01397 2.03189 R9 2.84974 0.00442 -0.00192 0.01052 0.00860 2.85834 R10 2.02503 0.00486 0.00096 0.01357 0.01453 2.03956 R11 2.94417 -0.00648 -0.00061 -0.00059 -0.00119 2.94298 R12 2.06431 -0.00240 -0.00097 -0.00808 -0.00905 2.05526 R13 2.06182 -0.00147 -0.00122 -0.00560 -0.00682 2.05500 R14 2.05858 -0.00120 -0.00087 -0.00394 -0.00481 2.05377 R15 2.06362 -0.00327 -0.00185 -0.01258 -0.01443 2.04919 A1 2.19166 -0.00594 -0.00321 -0.01640 -0.01975 2.17191 A2 2.07913 0.00355 0.00361 0.01641 0.01987 2.09900 A3 2.01237 0.00240 -0.00013 -0.00021 -0.00049 2.01188 A4 2.13907 -0.00487 -0.00651 0.01558 0.00907 2.14813 A5 2.02674 0.01664 0.00005 0.09501 0.09506 2.12180 A6 2.37295 -0.02090 -0.00658 -0.03516 -0.04275 2.33019 A7 2.01636 0.00865 0.00436 0.00817 0.01151 2.02788 A8 1.89359 0.01225 0.00403 0.02785 0.03086 1.92445 A9 2.24955 -0.00736 -0.00236 -0.01440 -0.01728 2.23227 A10 2.06654 0.00304 -0.00122 -0.01701 -0.01879 2.04776 A11 1.95763 0.00472 0.00868 0.02882 0.03700 1.99463 A12 2.26058 -0.03238 -0.00764 -0.04609 -0.05372 2.20686 A13 1.79681 0.00928 0.00121 0.00302 0.00412 1.80093 A14 1.86591 0.01207 0.00429 0.03263 0.03678 1.90269 A15 1.79472 0.00949 0.00372 0.01305 0.01664 1.81136 A16 1.88776 0.00826 0.00052 0.00118 0.00190 1.88966 A17 1.80636 -0.00192 -0.00118 0.00383 0.00242 1.80879 A18 2.15826 -0.02111 -0.00469 -0.02679 -0.03151 2.12675 A19 1.90290 0.00951 0.00390 0.03502 0.03876 1.94166 A20 1.83406 0.00473 -0.00091 -0.01228 -0.01308 1.82098 A21 1.93559 0.00247 -0.00180 -0.01511 -0.01673 1.91886 A22 1.77315 0.00875 0.00466 0.01890 0.02348 1.79663 A23 1.82285 -0.00162 -0.00053 0.00283 0.00245 1.82529 A24 4.16581 0.01177 -0.00646 0.11059 0.10413 4.26993 A25 3.15477 -0.00128 0.00851 -0.01530 -0.00679 3.14798 D1 0.02914 0.00052 -0.03301 0.03747 0.00454 0.03367 D2 3.14128 0.00090 -0.00432 0.08229 0.07788 -3.06403 D3 -3.11968 0.00003 -0.02247 0.00260 -0.01979 -3.13946 D4 -0.00753 0.00041 0.00622 0.04743 0.05356 0.04602 D5 -3.10939 0.00052 -0.02928 0.13761 0.10854 -3.00085 D6 -0.12786 0.00438 0.00146 0.11836 0.11961 -0.00824 D7 0.01903 0.00180 -0.03779 0.15291 0.11533 0.13436 D8 3.00056 0.00566 -0.00705 0.13366 0.12640 3.12696 D9 -0.46922 0.00396 0.00639 -0.00029 0.00642 -0.46280 D10 -2.54646 0.00328 0.00502 0.01032 0.01542 -2.53105 D11 1.83998 -0.00247 0.00440 -0.00637 -0.00221 1.83777 D12 2.70040 0.00360 -0.02102 -0.04280 -0.06359 2.63681 D13 0.62315 0.00292 -0.02238 -0.03218 -0.05459 0.56856 D14 -1.27359 -0.00284 -0.02301 -0.04887 -0.07222 -1.34581 D15 -0.85320 0.00635 -0.00224 -0.12364 -0.12542 -0.97862 D16 1.46952 -0.00102 -0.00549 -0.13432 -0.13982 1.32970 D17 -2.86798 0.00343 -0.00487 -0.12205 -0.12689 -2.99487 D18 2.44035 0.00273 -0.03016 -0.10218 -0.13220 2.30815 D19 -1.52011 -0.00464 -0.03341 -0.11285 -0.14660 -1.66671 D20 0.42558 -0.00019 -0.03279 -0.10058 -0.13367 0.29190 D21 1.35400 -0.00364 0.01153 0.12228 0.13415 1.48816 D22 -0.95585 0.00136 0.01271 0.11365 0.12635 -0.82950 D23 -2.88514 -0.00194 0.01168 0.10676 0.11855 -2.76660 D24 -2.85107 -0.00301 0.01191 0.10758 0.11966 -2.73141 D25 1.12226 0.00199 0.01309 0.09896 0.11186 1.23412 D26 -0.80703 -0.00131 0.01207 0.09206 0.10406 -0.70298 D27 -0.94755 0.00183 0.01235 0.11781 0.13025 -0.81730 D28 3.02578 0.00682 0.01354 0.10918 0.12244 -3.13496 D29 1.09649 0.00352 0.01251 0.10229 0.11464 1.21113 Item Value Threshold Converged? Maximum Force 0.032377 0.000450 NO RMS Force 0.008075 0.000300 NO Maximum Displacement 0.338369 0.001800 NO RMS Displacement 0.087289 0.001200 NO Predicted change in Energy=-7.183811D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185947 -2.102581 0.816673 2 6 0 -0.116380 0.263396 -2.130897 3 6 0 -0.176023 -1.052328 1.510833 4 6 0 0.116262 1.255894 -1.330863 5 6 0 -0.277283 0.427210 1.190648 6 6 0 0.546098 1.200142 0.118276 7 1 0 0.531133 -2.069336 -0.194516 8 1 0 -0.295194 0.386655 -3.172072 9 1 0 0.132708 2.245649 -1.760952 10 1 0 0.004786 0.903513 2.126833 11 1 0 0.175705 -3.075857 1.264797 12 1 0 -0.134959 -0.748123 -1.778975 13 1 0 -0.431254 -1.228861 2.540305 14 1 0 -1.325084 0.693405 1.073085 15 1 0 1.599560 0.948233 0.207234 16 1 0 0.481667 2.228195 0.457166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.791756 0.000000 3 C 1.309927 3.872581 0.000000 4 C 3.986994 1.295850 3.672677 0.000000 5 C 2.598900 3.329472 1.517170 2.683210 0.000000 6 C 3.394914 2.524905 2.744867 1.512571 1.557357 7 H 1.069001 3.100078 2.107745 3.538440 2.967315 8 H 4.726297 1.063585 4.900456 2.077239 4.362945 9 H 5.055105 2.031805 4.655808 1.079288 3.490954 10 H 3.284195 4.307284 2.058510 3.477393 1.087598 11 H 1.071535 4.771442 2.068554 5.050253 3.533012 12 H 2.945323 1.071151 3.304098 2.068816 3.196924 13 H 2.028603 4.913868 1.075230 4.632464 2.141926 14 H 3.188494 3.451285 2.135310 2.858818 1.087459 15 H 3.417189 2.979985 2.975619 2.158836 2.181997 16 H 4.355722 3.303962 3.507792 2.067834 2.087474 6 7 8 9 10 6 C 0.000000 7 H 3.284440 0.000000 8 H 3.492266 3.947220 0.000000 9 H 2.189857 4.607772 2.372808 0.000000 10 H 2.101264 3.808351 5.332497 4.114920 0.000000 11 H 4.442507 1.808040 5.647702 6.121718 4.075255 12 H 2.803415 2.167900 1.803917 3.005768 4.242967 13 H 3.566720 3.018582 5.937984 5.557975 2.215424 14 H 2.160963 3.561613 4.379055 3.544910 1.709703 15 H 1.086810 3.226246 3.914738 2.776455 2.496030 16 H 1.084385 4.346943 4.143205 2.245468 2.184030 11 12 13 14 15 11 H 0.000000 12 H 3.844399 0.000000 13 H 2.325235 4.356039 0.000000 14 H 4.061583 3.410080 2.578133 0.000000 15 H 4.397625 3.135476 3.782481 3.060748 0.000000 16 H 5.373905 3.773463 4.138131 2.449344 1.717689 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 1.938357 1.119716 0.230858 2 6 0 -1.826966 1.193040 -0.210029 3 6 0 1.814787 -0.123162 -0.163975 4 6 0 -1.854348 -0.086504 -0.006939 5 6 0 0.627698 -1.053186 -0.330344 6 6 0 -0.720745 -0.979953 0.445349 7 1 0 1.127007 1.733018 0.560001 8 1 0 -2.699389 1.768104 -0.408508 9 1 0 -2.817553 -0.572489 -0.037193 10 1 0 1.032745 -2.024201 -0.054778 11 1 0 2.904673 1.581367 0.266890 12 1 0 -0.909872 1.745784 -0.182124 13 1 0 2.728344 -0.640057 -0.397115 14 1 0 0.406254 -1.159059 -1.389741 15 1 0 -0.530623 -0.866895 1.509410 16 1 0 -1.114284 -1.985276 0.343641 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5997654 2.2620019 1.7243507 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6413577065 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 0.003645 -0.002362 -0.012596 Ang= 1.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723125. 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(RHF) = -231.668679377 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0014 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 0.005344784 -0.001843365 -0.007543178 2 6 -0.006402070 -0.028172084 -0.005542754 3 6 0.003069518 0.004338051 0.002298439 4 6 0.012349025 0.016411661 0.005926135 5 6 -0.004114061 0.007445670 0.006155602 6 6 0.000161533 0.006015626 0.008337830 7 1 -0.000969005 0.002479710 -0.003129312 8 1 -0.004020199 0.003587082 -0.006630634 9 1 -0.001080163 -0.000078317 0.003329909 10 1 0.000285270 0.001604856 0.000125502 11 1 0.000528722 -0.001584832 0.000930662 12 1 0.000484366 -0.002035529 -0.000509030 13 1 -0.005449863 -0.000997988 0.001092019 14 1 -0.001039393 -0.003609375 -0.003443711 15 1 -0.001295591 -0.004860100 -0.003955408 16 1 0.002147127 0.001298933 0.002557930 ------------------------------------------------------------------- Cartesian Forces: Max 0.028172084 RMS 0.006267402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030002815 RMS 0.006979365 Search for a local minimum. Step number 9 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -5.96D-03 DEPred=-7.18D-03 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 5.96D-01 DXNew= 3.5290D+00 1.7871D+00 Trust test= 8.30D-01 RLast= 5.96D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00404 0.00432 0.00575 0.00579 0.00579 Eigenvalues --- 0.00587 0.00657 0.01352 0.02264 0.02921 Eigenvalues --- 0.03533 0.05336 0.05484 0.08675 0.10858 Eigenvalues --- 0.11539 0.13851 0.14182 0.15377 0.15859 Eigenvalues --- 0.16035 0.16182 0.17052 0.21575 0.22003 Eigenvalues --- 0.22115 0.29733 0.30537 0.30758 0.30984 Eigenvalues --- 0.31206 0.31215 0.31218 0.31230 0.31241 Eigenvalues --- 0.31253 0.31285 0.31417 0.32669 0.55208 Eigenvalues --- 0.70710 1.05051 RFO step: Lambda=-8.53210787D-03 EMin= 4.03532311D-03 Quartic linear search produced a step of 0.09637. Iteration 1 RMS(Cart)= 0.10153927 RMS(Int)= 0.00563779 Iteration 2 RMS(Cart)= 0.00678775 RMS(Int)= 0.00057808 Iteration 3 RMS(Cart)= 0.00002937 RMS(Int)= 0.00057744 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47540 0.00728 -0.00418 -0.00179 -0.00597 2.46944 R2 2.02012 0.00272 -0.00158 0.01125 0.00967 2.02979 R3 2.02491 0.00182 -0.00108 0.00654 0.00546 2.03037 R4 2.44880 0.03000 -0.00286 0.03001 0.02715 2.47595 R5 2.00988 0.00758 -0.00214 0.02152 0.01937 2.02926 R6 2.02418 0.00175 -0.00163 0.00781 0.00617 2.03036 R7 2.86704 -0.00350 -0.00085 -0.00398 -0.00483 2.86221 R8 2.03189 0.00250 -0.00135 0.00425 0.00290 2.03479 R9 2.85834 0.00253 0.00083 -0.00221 -0.00138 2.85697 R10 2.03956 -0.00142 0.00140 -0.00960 -0.00820 2.03135 R11 2.94298 -0.00507 -0.00011 -0.00213 -0.00225 2.94073 R12 2.05526 0.00088 -0.00087 0.00203 0.00116 2.05642 R13 2.05500 0.00049 -0.00066 0.00313 0.00247 2.05747 R14 2.05377 -0.00045 -0.00046 0.00060 0.00013 2.05390 R15 2.04919 0.00190 -0.00139 0.00420 0.00281 2.05200 A1 2.17191 -0.00349 -0.00190 -0.00900 -0.01091 2.16099 A2 2.09900 0.00176 0.00191 0.00562 0.00753 2.10653 A3 2.01188 0.00175 -0.00005 0.00346 0.00341 2.01529 A4 2.14813 -0.00400 0.00087 0.00947 0.01035 2.15848 A5 2.12180 0.00304 0.00916 0.04225 0.05141 2.17321 A6 2.33019 -0.01675 -0.00412 -0.03696 -0.04115 2.28904 A7 2.02788 0.00848 0.00111 0.01097 0.01201 2.03989 A8 1.92445 0.00830 0.00297 0.02649 0.02940 1.95384 A9 2.23227 -0.00245 -0.00167 -0.00182 -0.00605 2.22621 A10 2.04776 0.00404 -0.00181 0.01351 0.00913 2.05688 A11 1.99463 -0.00118 0.00357 0.00445 0.00545 2.00007 A12 2.20686 -0.02783 -0.00518 -0.05705 -0.06249 2.14437 A13 1.80093 0.00900 0.00040 0.01965 0.02031 1.82124 A14 1.90269 0.00815 0.00354 0.01517 0.01777 1.92046 A15 1.81136 0.00771 0.00160 0.01915 0.02112 1.83247 A16 1.88966 0.00855 0.00018 0.00212 0.00176 1.89143 A17 1.80879 -0.00157 0.00023 0.01640 0.01624 1.82502 A18 2.12675 -0.01773 -0.00304 -0.03449 -0.03775 2.08901 A19 1.94166 0.00353 0.00374 0.00260 0.00573 1.94739 A20 1.82098 0.00703 -0.00126 0.01383 0.01284 1.83382 A21 1.91886 0.00545 -0.00161 -0.00184 -0.00386 1.91500 A22 1.79663 0.00532 0.00226 0.01702 0.01951 1.81614 A23 1.82529 -0.00108 0.00024 0.01341 0.01355 1.83884 A24 4.26993 -0.00096 0.01004 0.05172 0.06176 4.33169 A25 3.14798 -0.00097 -0.00065 -0.00637 -0.00702 3.14095 D1 0.03367 -0.00080 0.00044 -0.03512 -0.03469 -0.00101 D2 -3.06403 -0.00192 0.00751 -0.05233 -0.04483 -3.10885 D3 -3.13946 0.00003 -0.00191 -0.03169 -0.03359 3.11013 D4 0.04602 -0.00108 0.00516 -0.04890 -0.04374 0.00229 D5 -3.00085 -0.00382 0.01046 -0.18586 -0.17548 3.10685 D6 -0.00824 -0.00037 0.01153 -0.04521 -0.03360 -0.04185 D7 0.13436 -0.00284 0.01111 -0.17949 -0.16846 -0.03410 D8 3.12696 0.00060 0.01218 -0.03885 -0.02658 3.10039 D9 -0.46280 0.00342 0.00062 0.01674 0.01733 -0.44546 D10 -2.53105 0.00240 0.00149 0.00880 0.01051 -2.52054 D11 1.83777 -0.00292 -0.00021 -0.02408 -0.02449 1.81327 D12 2.63681 0.00454 -0.00613 0.03301 0.02686 2.66367 D13 0.56856 0.00352 -0.00526 0.02507 0.02004 0.58860 D14 -1.34581 -0.00181 -0.00696 -0.00780 -0.01496 -1.36077 D15 -0.97862 0.00568 -0.01209 -0.03310 -0.04527 -1.02389 D16 1.32970 -0.00069 -0.01348 -0.07055 -0.08411 1.24559 D17 -2.99487 0.00328 -0.01223 -0.04664 -0.05886 -3.05372 D18 2.30815 0.00194 -0.01274 -0.17083 -0.18354 2.12461 D19 -1.66671 -0.00443 -0.01413 -0.20827 -0.22238 -1.88909 D20 0.29190 -0.00046 -0.01288 -0.18436 -0.19713 0.09478 D21 1.48816 -0.00559 0.01293 0.08067 0.09407 1.58223 D22 -0.82950 0.00131 0.01218 0.11560 0.12793 -0.70157 D23 -2.76660 -0.00211 0.01142 0.09303 0.10466 -2.66194 D24 -2.73141 -0.00416 0.01153 0.08852 0.10016 -2.63125 D25 1.23412 0.00274 0.01078 0.12345 0.13402 1.36814 D26 -0.70298 -0.00067 0.01003 0.10088 0.11075 -0.59223 D27 -0.81730 0.00070 0.01255 0.11607 0.12863 -0.68866 D28 -3.13496 0.00760 0.01180 0.15100 0.16249 -2.97247 D29 1.21113 0.00419 0.01105 0.12843 0.13922 1.35035 Item Value Threshold Converged? Maximum Force 0.030003 0.000450 NO RMS Force 0.006979 0.000300 NO Maximum Displacement 0.342371 0.001800 NO RMS Displacement 0.102397 0.001200 NO Predicted change in Energy=-5.677555D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230830 -2.029224 0.805738 2 6 0 -0.134839 0.240211 -2.106653 3 6 0 -0.205515 -1.021804 1.514507 4 6 0 0.151752 1.234722 -1.303233 5 6 0 -0.312527 0.453592 1.189214 6 6 0 0.597114 1.154972 0.139319 7 1 0 0.606295 -1.936957 -0.196379 8 1 0 -0.476369 0.370004 -3.116424 9 1 0 0.074713 2.233500 -1.693127 10 1 0 -0.093506 0.953873 2.130465 11 1 0 0.257918 -3.020270 1.219839 12 1 0 -0.059221 -0.798134 -1.841143 13 1 0 -0.528247 -1.236879 2.519003 14 1 0 -1.347718 0.714190 0.975013 15 1 0 1.612911 0.777699 0.223756 16 1 0 0.644098 2.185710 0.477681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.710266 0.000000 3 C 1.306769 3.835425 0.000000 4 C 3.886818 1.310218 3.627563 0.000000 5 C 2.570343 3.307544 1.514615 2.652925 0.000000 6 C 3.273742 2.533167 2.696982 1.511841 1.556169 7 H 1.074117 2.989730 2.103253 3.389879 2.911842 8 H 4.651858 1.073837 4.843141 2.104741 4.309565 9 H 4.943634 2.046489 4.578696 1.074946 3.409681 10 H 3.280085 4.296998 2.072498 3.453883 1.088211 11 H 1.074423 4.674457 2.072551 4.947941 3.520520 12 H 2.933547 1.074418 3.366277 2.113377 3.288472 13 H 2.034523 4.871680 1.076766 4.602249 2.161611 14 H 3.169666 3.345504 2.146941 2.776646 1.088767 15 H 3.182400 2.962149 2.865471 2.162302 2.178180 16 H 4.247832 3.327235 3.476348 2.078085 2.102771 6 7 8 9 10 6 C 0.000000 7 H 3.110113 0.000000 8 H 3.516875 3.875680 0.000000 9 H 2.189517 4.462684 2.408752 0.000000 10 H 2.117087 3.776350 5.293140 4.035542 0.000000 11 H 4.326110 1.816757 5.553045 6.010078 4.092255 12 H 2.857907 2.108336 1.779016 3.038199 4.341011 13 H 3.556724 3.024995 5.860274 5.490823 2.267014 14 H 2.162185 3.495554 4.197329 3.383871 1.722081 15 H 1.086880 2.925602 3.960821 2.856545 2.564846 16 H 1.085871 4.177579 4.179692 2.244748 2.189332 11 12 13 14 15 11 H 0.000000 12 H 3.795798 0.000000 13 H 2.342300 4.407194 0.000000 14 H 4.072370 3.446459 2.619562 0.000000 15 H 4.153644 3.089188 3.729778 3.055117 0.000000 16 H 5.272775 3.843817 4.153974 2.525874 1.727880 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 1.853141 1.123364 0.258903 2 6 0 -1.823722 1.159214 -0.236540 3 6 0 1.799468 -0.098459 -0.201438 4 6 0 -1.820770 -0.124113 0.027531 5 6 0 0.633510 -1.050967 -0.366757 6 6 0 -0.656422 -0.965081 0.499476 7 1 0 0.997212 1.666491 0.614042 8 1 0 -2.683562 1.690438 -0.599309 9 1 0 -2.742907 -0.663495 -0.091806 10 1 0 1.053316 -2.031300 -0.150161 11 1 0 2.791223 1.642547 0.328456 12 1 0 -0.974494 1.806851 -0.119277 13 1 0 2.731541 -0.547750 -0.499435 14 1 0 0.340652 -1.103818 -1.414064 15 1 0 -0.392245 -0.739880 1.529429 16 1 0 -1.031964 -1.983826 0.515068 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5716698 2.3316547 1.7875387 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6728503250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.002534 -0.002156 -0.010177 Ang= 1.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723415. 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(RHF) = -231.674206364 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0017 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 0.008586005 -0.007448147 -0.010659945 2 6 -0.002960804 -0.015849772 -0.008313524 3 6 -0.001467949 0.006912719 0.004561881 4 6 -0.003850118 -0.001999950 -0.001076677 5 6 -0.004949054 0.007594797 0.003873163 6 6 0.007994320 0.004291490 0.007186062 7 1 -0.000611338 0.001342869 0.001727819 8 1 0.001918667 0.007478736 -0.000454727 9 1 -0.001356507 0.001117809 0.000566416 10 1 -0.000229723 0.000652329 -0.000514459 11 1 -0.000856053 0.000189813 -0.000582354 12 1 -0.000474358 0.002914958 0.006355460 13 1 -0.003082085 0.000307428 0.000098951 14 1 0.000278032 -0.003885229 -0.001495720 15 1 -0.001557196 -0.003141410 -0.002319506 16 1 0.002618162 -0.000478439 0.001047160 ------------------------------------------------------------------- Cartesian Forces: Max 0.015849772 RMS 0.004712624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019008760 RMS 0.004570094 Search for a local minimum. Step number 10 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -5.53D-03 DEPred=-5.68D-03 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 6.01D-01 DXNew= 3.5290D+00 1.8040D+00 Trust test= 9.73D-01 RLast= 6.01D-01 DXMaxT set to 2.10D+00 ITU= 1 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00335 0.00412 0.00575 0.00579 0.00579 Eigenvalues --- 0.00607 0.00677 0.01956 0.02967 0.03210 Eigenvalues --- 0.03826 0.05318 0.05506 0.09187 0.10531 Eigenvalues --- 0.11021 0.13686 0.13863 0.15236 0.15836 Eigenvalues --- 0.16025 0.16170 0.17052 0.21196 0.21978 Eigenvalues --- 0.22343 0.29069 0.30537 0.30854 0.31033 Eigenvalues --- 0.31202 0.31217 0.31230 0.31237 0.31248 Eigenvalues --- 0.31260 0.31332 0.31561 0.33355 0.52729 Eigenvalues --- 0.61386 0.75567 RFO step: Lambda=-9.48156489D-03 EMin= 3.35141527D-03 Quartic linear search produced a step of 0.45851. Iteration 1 RMS(Cart)= 0.14053634 RMS(Int)= 0.01129453 Iteration 2 RMS(Cart)= 0.01316642 RMS(Int)= 0.00114775 Iteration 3 RMS(Cart)= 0.00011019 RMS(Int)= 0.00114363 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00114363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46944 0.01210 -0.00274 0.03280 0.03007 2.49950 R2 2.02979 -0.00171 0.00443 -0.00125 0.00318 2.03297 R3 2.03037 -0.00042 0.00250 0.00122 0.00373 2.03409 R4 2.47595 0.00595 0.01245 0.01516 0.02761 2.50356 R5 2.02926 0.00072 0.00888 0.01071 0.01959 2.04885 R6 2.03036 -0.00128 0.00283 0.00002 0.00285 2.03321 R7 2.86221 -0.00213 -0.00221 0.00344 0.00122 2.86343 R8 2.03479 0.00095 0.00133 0.00424 0.00557 2.04037 R9 2.85697 0.00444 -0.00063 0.02816 0.02752 2.88449 R10 2.03135 0.00093 -0.00376 0.00910 0.00533 2.03669 R11 2.94073 -0.00321 -0.00103 0.00528 0.00425 2.94498 R12 2.05642 -0.00019 0.00053 -0.00078 -0.00025 2.05617 R13 2.05747 -0.00090 0.00113 -0.00298 -0.00185 2.05562 R14 2.05390 -0.00055 0.00006 -0.00256 -0.00250 2.05140 R15 2.05200 -0.00001 0.00129 -0.00100 0.00028 2.05228 A1 2.16099 -0.00207 -0.00500 -0.00194 -0.00694 2.15405 A2 2.10653 0.00116 0.00345 -0.00061 0.00285 2.10938 A3 2.01529 0.00092 0.00156 0.00255 0.00411 2.01941 A4 2.15848 -0.00577 0.00474 -0.09438 -0.08964 2.06884 A5 2.17321 -0.00362 0.02357 -0.05113 -0.02756 2.14564 A6 2.28904 -0.00968 -0.01887 -0.02053 -0.03948 2.24956 A7 2.03989 0.00577 0.00551 0.00116 0.00659 2.04648 A8 1.95384 0.00392 0.01348 0.01868 0.03207 1.98592 A9 2.22621 -0.00067 -0.00278 0.01818 0.01202 2.23823 A10 2.05688 0.00087 0.00418 -0.03019 -0.02931 2.02757 A11 2.00007 -0.00020 0.00250 0.01238 0.01140 2.01147 A12 2.14437 -0.01901 -0.02865 -0.06478 -0.09468 2.04969 A13 1.82124 0.00588 0.00931 0.02747 0.03853 1.85977 A14 1.92046 0.00459 0.00815 -0.00793 -0.00347 1.91699 A15 1.83247 0.00615 0.00968 0.03478 0.04583 1.87831 A16 1.89143 0.00601 0.00081 0.00218 -0.00048 1.89094 A17 1.82502 -0.00132 0.00744 0.02715 0.03374 1.85877 A18 2.08901 -0.01442 -0.01731 -0.03877 -0.05693 2.03208 A19 1.94739 0.00367 0.00263 -0.00633 -0.00583 1.94156 A20 1.83382 0.00492 0.00588 0.01699 0.02387 1.85769 A21 1.91500 0.00374 -0.00177 -0.00647 -0.01009 1.90491 A22 1.81614 0.00507 0.00895 0.02905 0.03875 1.85489 A23 1.83884 -0.00140 0.00621 0.01783 0.02388 1.86272 A24 4.33169 -0.00939 0.02832 -0.14552 -0.11720 4.21449 A25 3.14095 -0.00027 -0.00322 0.02309 0.01987 3.16082 D1 -0.00101 0.00042 -0.01590 0.02958 0.01375 0.01273 D2 -3.10885 0.00003 -0.02055 0.05759 0.03697 -3.07189 D3 3.11013 0.00102 -0.01540 0.02995 0.01461 3.12474 D4 0.00229 0.00063 -0.02005 0.05796 0.03783 0.04012 D5 3.10685 0.00157 -0.08046 0.08107 0.00142 3.10828 D6 -0.04185 0.00186 -0.01541 0.14796 0.13174 0.08989 D7 -0.03410 0.00184 -0.07724 0.05798 -0.01845 -0.05255 D8 3.10039 0.00213 -0.01219 0.12487 0.11187 -3.07093 D9 -0.44546 0.00340 0.00795 0.11698 0.12409 -0.32137 D10 -2.52054 0.00223 0.00482 0.08770 0.09299 -2.42755 D11 1.81327 -0.00109 -0.01123 0.04639 0.03567 1.84895 D12 2.66367 0.00383 0.01232 0.08982 0.10120 2.76487 D13 0.58860 0.00266 0.00919 0.06054 0.07010 0.65870 D14 -1.36077 -0.00067 -0.00686 0.01923 0.01278 -1.34799 D15 -1.02389 0.00294 -0.02076 -0.02696 -0.04768 -1.07157 D16 1.24559 -0.00178 -0.03857 -0.08221 -0.12009 1.12550 D17 -3.05372 0.00101 -0.02699 -0.05492 -0.08132 -3.13505 D18 2.12461 0.00265 -0.08416 -0.09185 -0.17684 1.94777 D19 -1.88909 -0.00206 -0.10196 -0.14710 -0.24925 -2.13834 D20 0.09478 0.00072 -0.09038 -0.11981 -0.21048 -0.11570 D21 1.58223 -0.00338 0.04313 0.05302 0.09774 1.67997 D22 -0.70157 0.00107 0.05866 0.10691 0.16619 -0.53538 D23 -2.66194 -0.00139 0.04799 0.07502 0.12373 -2.53821 D24 -2.63125 -0.00246 0.04593 0.07848 0.12449 -2.50675 D25 1.36814 0.00199 0.06145 0.13237 0.19294 1.56108 D26 -0.59223 -0.00047 0.05078 0.10047 0.15048 -0.44175 D27 -0.68866 0.00138 0.05898 0.12618 0.18531 -0.50336 D28 -2.97247 0.00583 0.07450 0.18007 0.25375 -2.71871 D29 1.35035 0.00338 0.06383 0.14817 0.21129 1.56164 Item Value Threshold Converged? Maximum Force 0.019009 0.000450 NO RMS Force 0.004570 0.000300 NO Maximum Displacement 0.508663 0.001800 NO RMS Displacement 0.146318 0.001200 NO Predicted change in Energy=-6.741296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.349391 -1.942455 0.818290 2 6 0 -0.222602 0.216534 -2.096378 3 6 0 -0.250604 -0.985596 1.506701 4 6 0 0.165478 1.189364 -1.285103 5 6 0 -0.356885 0.491986 1.188145 6 6 0 0.653542 1.078768 0.156936 7 1 0 0.875468 -1.768202 -0.103787 8 1 0 -0.571924 0.478200 -3.088852 9 1 0 0.023815 2.194746 -1.646664 10 1 0 -0.214560 1.022678 2.127306 11 1 0 0.358236 -2.957574 1.176179 12 1 0 -0.190452 -0.822948 -1.820577 13 1 0 -0.692864 -1.260014 2.452685 14 1 0 -1.364447 0.725360 0.851038 15 1 0 1.584696 0.523840 0.215565 16 1 0 0.871402 2.090517 0.486092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.672016 0.000000 3 C 1.322680 3.798431 0.000000 4 C 3.777086 1.324828 3.563389 0.000000 5 C 2.561664 3.298787 1.515263 2.622243 0.000000 6 C 3.107683 2.566808 2.626965 1.526406 1.558419 7 H 1.075802 3.019164 2.115226 3.262942 2.880318 8 H 4.687660 1.084205 4.833741 2.074373 4.282422 9 H 4.826845 2.043596 4.487046 1.077769 3.328733 10 H 3.289921 4.299935 2.102288 3.437550 1.088078 11 H 1.076396 4.595864 2.090126 4.826195 3.522925 12 H 2.916907 1.075929 3.331794 2.112538 3.287729 13 H 2.055059 4.805758 1.079715 4.550523 2.186652 14 H 3.171049 3.201558 2.144274 2.668158 1.087789 15 H 2.823450 2.950567 2.704396 2.170048 2.171788 16 H 4.080162 3.373101 3.429725 2.108919 2.134683 6 7 8 9 10 6 C 0.000000 7 H 2.867485 0.000000 8 H 3.521021 4.006480 0.000000 9 H 2.212450 4.337134 2.319771 0.000000 10 H 2.153859 3.735633 5.256660 3.958967 0.000000 11 H 4.173502 1.822210 5.555199 5.884444 4.132208 12 H 2.870437 2.230932 1.856618 3.030286 4.358062 13 H 3.543046 3.041952 5.809014 5.408665 2.354853 14 H 2.163089 3.485220 4.026402 3.213235 1.743416 15 H 1.085555 2.420423 3.946171 2.948927 2.672250 16 H 1.086021 3.903548 4.178873 2.297372 2.239013 11 12 13 14 15 11 H 0.000000 12 H 3.719978 0.000000 13 H 2.369807 4.324836 0.000000 14 H 4.078891 3.303490 2.637803 0.000000 15 H 3.814083 3.018421 3.657065 3.023554 0.000000 16 H 5.120819 3.864782 4.188135 2.644969 1.742541 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 1.770680 1.117647 0.323344 2 6 0 -1.846863 1.109431 -0.306749 3 6 0 1.767414 -0.058662 -0.281444 4 6 0 -1.776501 -0.156498 0.077497 5 6 0 0.636744 -1.059225 -0.409828 6 6 0 -0.557620 -0.924348 0.582126 7 1 0 0.916489 1.521937 0.837401 8 1 0 -2.795523 1.488534 -0.669825 9 1 0 -2.661325 -0.751173 -0.080724 10 1 0 1.076107 -2.043963 -0.264341 11 1 0 2.660448 1.722867 0.348851 12 1 0 -1.009125 1.782847 -0.258499 13 1 0 2.698886 -0.396798 -0.710173 14 1 0 0.243113 -1.043295 -1.423773 15 1 0 -0.196390 -0.515929 1.520815 16 1 0 -0.895807 -1.935097 0.790591 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5490724 2.3797482 1.8676328 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4761288244 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.007069 -0.006116 -0.013757 Ang= 1.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723561. 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(RHF) = -231.679232366 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0023 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 0.000132144 0.005735281 0.002148882 2 6 0.006481174 0.008654995 0.002137484 3 6 0.005592010 -0.007552997 -0.001401125 4 6 -0.015709685 -0.007047269 -0.000587525 5 6 -0.000613957 0.002259496 -0.002336876 6 6 0.003641031 0.001981635 -0.000854143 7 1 -0.002364231 0.000611688 0.001638089 8 1 0.000524589 -0.007067147 0.006425295 9 1 0.006024147 0.000512595 0.001320007 10 1 -0.000549517 -0.000382713 -0.001324910 11 1 -0.000063450 0.002191143 -0.000447028 12 1 -0.000947974 0.002901163 -0.003050661 13 1 -0.003600984 0.000859337 -0.003359082 14 1 0.000314340 -0.002103274 0.001717415 15 1 -0.000984116 0.000293142 -0.001540323 16 1 0.002124476 -0.001847076 -0.000485499 ------------------------------------------------------------------- Cartesian Forces: Max 0.015709685 RMS 0.004039596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009741406 RMS 0.003210086 Search for a local minimum. Step number 11 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -5.03D-03 DEPred=-6.74D-03 R= 7.46D-01 TightC=F SS= 1.41D+00 RLast= 7.45D-01 DXNew= 3.5290D+00 2.2363D+00 Trust test= 7.46D-01 RLast= 7.45D-01 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00391 0.00418 0.00575 0.00579 0.00582 Eigenvalues --- 0.00619 0.00683 0.02470 0.03118 0.03704 Eigenvalues --- 0.04086 0.05375 0.05533 0.09749 0.10095 Eigenvalues --- 0.10873 0.13345 0.13445 0.15583 0.15834 Eigenvalues --- 0.16028 0.16175 0.17200 0.21565 0.21870 Eigenvalues --- 0.22342 0.28322 0.30786 0.30907 0.31018 Eigenvalues --- 0.31196 0.31219 0.31229 0.31236 0.31252 Eigenvalues --- 0.31264 0.31329 0.31764 0.33233 0.45358 Eigenvalues --- 0.60924 0.75214 RFO step: Lambda=-3.70479112D-03 EMin= 3.90727240D-03 Quartic linear search produced a step of -0.02220. Iteration 1 RMS(Cart)= 0.08151994 RMS(Int)= 0.00342537 Iteration 2 RMS(Cart)= 0.00538102 RMS(Int)= 0.00018965 Iteration 3 RMS(Cart)= 0.00001424 RMS(Int)= 0.00018948 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49950 -0.00896 -0.00067 -0.00210 -0.00277 2.49673 R2 2.03297 -0.00246 -0.00007 -0.00824 -0.00832 2.02465 R3 2.03409 -0.00222 -0.00008 -0.00717 -0.00725 2.02684 R4 2.50356 -0.00845 -0.00061 -0.00186 -0.00247 2.50109 R5 2.04885 -0.00776 -0.00043 -0.01853 -0.01896 2.02989 R6 2.03321 -0.00361 -0.00006 -0.01039 -0.01046 2.02275 R7 2.86343 -0.00212 -0.00003 -0.00243 -0.00245 2.86098 R8 2.04037 -0.00169 -0.00012 -0.00453 -0.00466 2.03571 R9 2.88449 -0.00489 -0.00061 -0.00356 -0.00417 2.88032 R10 2.03669 -0.00076 -0.00012 -0.00171 -0.00183 2.03486 R11 2.94498 -0.00209 -0.00009 0.00143 0.00134 2.94632 R12 2.05617 -0.00140 0.00001 -0.00526 -0.00525 2.05092 R13 2.05562 -0.00127 0.00004 -0.00591 -0.00587 2.04975 R14 2.05140 -0.00108 0.00006 -0.00534 -0.00528 2.04612 R15 2.05228 -0.00144 -0.00001 -0.00542 -0.00543 2.04686 A1 2.15405 -0.00144 0.00015 -0.00648 -0.00675 2.14730 A2 2.10938 0.00044 -0.00006 0.00742 0.00693 2.11631 A3 2.01941 0.00102 -0.00009 0.00039 -0.00013 2.01928 A4 2.06884 0.00587 0.00199 0.02863 0.03062 2.09947 A5 2.14564 -0.00054 0.00061 0.01742 0.01803 2.16367 A6 2.24956 -0.00506 0.00088 -0.01398 -0.01310 2.23646 A7 2.04648 0.00386 -0.00015 0.01289 0.01275 2.05923 A8 1.98592 0.00125 -0.00071 0.00112 0.00041 1.98633 A9 2.23823 -0.00551 -0.00027 -0.01133 -0.01215 2.22608 A10 2.02757 0.00627 0.00065 0.01974 0.01985 2.04742 A11 2.01147 -0.00053 -0.00025 -0.00213 -0.00294 2.00853 A12 2.04969 -0.00601 0.00210 -0.02449 -0.02243 2.02726 A13 1.85977 0.00196 -0.00086 0.01097 0.01027 1.87005 A14 1.91699 0.00026 0.00008 -0.01471 -0.01469 1.90231 A15 1.87831 0.00267 -0.00102 0.02228 0.02126 1.89957 A16 1.89094 0.00252 0.00001 0.00714 0.00684 1.89778 A17 1.85877 -0.00101 -0.00075 0.00193 0.00109 1.85986 A18 2.03208 -0.00974 0.00126 -0.03777 -0.03654 1.99554 A19 1.94156 0.00194 0.00013 -0.00450 -0.00457 1.93699 A20 1.85769 0.00300 -0.00053 0.01590 0.01569 1.87338 A21 1.90491 0.00312 0.00022 0.00740 0.00721 1.91213 A22 1.85489 0.00409 -0.00086 0.02503 0.02431 1.87920 A23 1.86272 -0.00180 -0.00053 -0.00162 -0.00230 1.86042 A24 4.21449 0.00534 0.00260 0.04605 0.04865 4.26314 A25 3.16082 -0.00052 -0.00044 -0.02968 -0.03012 3.13070 D1 0.01273 -0.00032 -0.00031 -0.05507 -0.05537 -0.04264 D2 -3.07189 -0.00145 -0.00082 -0.05598 -0.05680 -3.12868 D3 3.12474 0.00044 -0.00032 0.00170 0.00137 3.12611 D4 0.04012 -0.00068 -0.00084 0.00078 -0.00006 0.04006 D5 3.10828 0.00044 -0.00003 -0.00637 -0.00619 3.10209 D6 0.08989 -0.00206 -0.00292 -0.07162 -0.07476 0.01513 D7 -0.05255 0.00096 0.00041 0.02331 0.02393 -0.02861 D8 -3.07093 -0.00154 -0.00248 -0.04194 -0.04463 -3.11556 D9 -0.32137 0.00158 -0.00275 0.12560 0.12273 -0.19865 D10 -2.42755 0.00051 -0.00206 0.10403 0.10193 -2.32562 D11 1.84895 0.00052 -0.00079 0.10317 0.10252 1.95147 D12 2.76487 0.00275 -0.00225 0.12682 0.12446 2.88933 D13 0.65870 0.00168 -0.00156 0.10525 0.10367 0.76237 D14 -1.34799 0.00169 -0.00028 0.10440 0.10426 -1.24373 D15 -1.07157 0.00016 0.00106 -0.10220 -0.10115 -1.17273 D16 1.12550 -0.00192 0.00267 -0.12761 -0.12467 1.00083 D17 -3.13505 -0.00134 0.00181 -0.12272 -0.12076 3.02738 D18 1.94777 0.00304 0.00393 -0.03615 -0.03251 1.91526 D19 -2.13834 0.00096 0.00553 -0.06155 -0.05603 -2.19437 D20 -0.11570 0.00155 0.00467 -0.05667 -0.05212 -0.16782 D21 1.67997 -0.00179 -0.00217 0.06052 0.05843 1.73840 D22 -0.53538 0.00065 -0.00369 0.09071 0.08707 -0.44831 D23 -2.53821 -0.00087 -0.00275 0.07610 0.07324 -2.46498 D24 -2.50675 -0.00115 -0.00276 0.07600 0.07324 -2.43352 D25 1.56108 0.00129 -0.00428 0.10619 0.10188 1.66296 D26 -0.44175 -0.00024 -0.00334 0.09158 0.08804 -0.35371 D27 -0.50336 0.00030 -0.00411 0.09325 0.08928 -0.41408 D28 -2.71871 0.00274 -0.00563 0.12344 0.11793 -2.60079 D29 1.56164 0.00122 -0.00469 0.10883 0.10409 1.66573 Item Value Threshold Converged? Maximum Force 0.009741 0.000450 NO RMS Force 0.003210 0.000300 NO Maximum Displacement 0.261078 0.001800 NO RMS Displacement 0.081637 0.001200 NO Predicted change in Energy=-2.258575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.420429 -1.910174 0.871088 2 6 0 -0.251847 0.241940 -2.098006 3 6 0 -0.278166 -0.979172 1.496232 4 6 0 0.130309 1.199366 -1.267945 5 6 0 -0.363157 0.498305 1.176978 6 6 0 0.674464 1.039592 0.146818 7 1 0 1.008061 -1.711458 -0.002469 8 1 0 -0.653984 0.489864 -3.062713 9 1 0 0.006206 2.217114 -1.597021 10 1 0 -0.241281 1.035258 2.112234 11 1 0 0.410504 -2.930104 1.202785 12 1 0 -0.198296 -0.802791 -1.871261 13 1 0 -0.831021 -1.266701 2.374953 14 1 0 -1.361293 0.725083 0.818051 15 1 0 1.555281 0.409931 0.154614 16 1 0 0.991479 2.019152 0.483238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.728145 0.000000 3 C 1.321213 3.796097 0.000000 4 C 3.785349 1.323521 3.543099 0.000000 5 C 2.551146 3.286888 1.513964 2.590876 0.000000 6 C 3.047987 2.556078 2.608416 1.524200 1.559127 7 H 1.071401 3.129601 2.106354 3.293140 2.855588 8 H 4.731737 1.074169 4.804507 2.083195 4.249662 9 H 4.826763 2.053993 4.457053 1.076802 3.284174 10 H 3.264028 4.284342 2.106834 3.404499 1.085300 11 H 1.072558 4.625559 2.089620 4.820326 3.514713 12 H 3.021522 1.070395 3.373055 2.116744 3.318402 13 H 2.059562 4.755923 1.077252 4.502926 2.183870 14 H 3.181498 3.157164 2.130160 2.607910 1.084681 15 H 2.680320 2.892789 2.662908 2.162735 2.175648 16 H 3.989503 3.371523 3.410001 2.116673 2.151578 6 7 8 9 10 6 C 0.000000 7 H 2.775221 0.000000 8 H 3.516826 4.119867 0.000000 9 H 2.207736 4.356602 2.359554 0.000000 10 H 2.168287 3.684735 5.219947 3.900846 0.000000 11 H 4.116216 1.815161 5.569900 5.873349 4.120197 12 H 2.868576 2.402780 1.816086 3.039219 4.387312 13 H 3.542606 3.038447 5.717086 5.349251 2.390781 14 H 2.166513 3.496258 3.951701 3.150996 1.739410 15 H 1.082761 2.196455 3.903643 2.955294 2.729642 16 H 1.083150 3.762132 4.197623 2.310288 2.267459 11 12 13 14 15 11 H 0.000000 12 H 3.787592 0.000000 13 H 2.383751 4.318088 0.000000 14 H 4.080157 3.304446 2.583087 0.000000 15 H 3.683072 2.941070 3.665439 3.007636 0.000000 16 H 5.034920 3.862978 4.206771 2.705966 1.736508 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 1.794342 1.076768 0.355108 2 6 0 -1.871849 1.085620 -0.321670 3 6 0 1.750469 -0.049730 -0.333864 4 6 0 -1.767180 -0.173821 0.071474 5 6 0 0.620945 -1.054830 -0.411556 6 6 0 -0.531388 -0.874985 0.623172 7 1 0 0.971135 1.436883 0.938672 8 1 0 -2.796494 1.451272 -0.728081 9 1 0 -2.633291 -0.802326 -0.048260 10 1 0 1.058980 -2.039143 -0.280673 11 1 0 2.664019 1.704334 0.340821 12 1 0 -1.072343 1.795686 -0.273272 13 1 0 2.630213 -0.340894 -0.883176 14 1 0 0.198550 -1.034704 -1.410411 15 1 0 -0.154577 -0.363678 1.500070 16 1 0 -0.838227 -1.861564 0.948328 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6444799 2.3565883 1.8929325 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0813748467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.004854 -0.004469 -0.000774 Ang= 0.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723505. 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(RHF) = -231.681527088 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0020 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 -0.005319851 0.004735146 0.000540809 2 6 0.003011206 0.007141398 0.004319740 3 6 0.006422100 -0.005658499 -0.000100403 4 6 -0.006879915 -0.006121069 -0.003220387 5 6 0.001359239 0.000496752 -0.003168297 6 6 -0.000336160 0.000249801 -0.001596137 7 1 0.001168383 0.000795770 -0.000075770 8 1 0.000334910 -0.000376378 -0.000198321 9 1 0.001609143 0.000164109 0.000643648 10 1 0.000485251 0.000372633 0.000401445 11 1 -0.000060010 -0.000251340 0.001105877 12 1 0.000957185 -0.001214796 0.002667015 13 1 -0.002437849 -0.000121906 -0.001542223 14 1 -0.001011137 -0.000135927 0.000652975 15 1 -0.000141116 0.000080466 -0.000732401 16 1 0.000838620 -0.000156161 0.000302431 ------------------------------------------------------------------- Cartesian Forces: Max 0.007141398 RMS 0.002664913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009514978 RMS 0.002068968 Search for a local minimum. Step number 12 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -2.29D-03 DEPred=-2.26D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-01 DXNew= 3.7611D+00 1.3983D+00 Trust test= 1.02D+00 RLast= 4.66D-01 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00386 0.00419 0.00575 0.00581 0.00593 Eigenvalues --- 0.00661 0.00907 0.02145 0.03257 0.03779 Eigenvalues --- 0.04082 0.05356 0.05525 0.09525 0.09841 Eigenvalues --- 0.11378 0.13008 0.13193 0.15099 0.15865 Eigenvalues --- 0.16020 0.16150 0.16628 0.20777 0.21794 Eigenvalues --- 0.21988 0.28417 0.30343 0.31000 0.31026 Eigenvalues --- 0.31206 0.31213 0.31230 0.31230 0.31241 Eigenvalues --- 0.31263 0.31539 0.31624 0.35315 0.44964 Eigenvalues --- 0.61028 0.64430 RFO step: Lambda=-2.56102595D-03 EMin= 3.86143394D-03 Quartic linear search produced a step of 0.26317. Iteration 1 RMS(Cart)= 0.09229987 RMS(Int)= 0.00661590 Iteration 2 RMS(Cart)= 0.00689025 RMS(Int)= 0.00123578 Iteration 3 RMS(Cart)= 0.00004241 RMS(Int)= 0.00123533 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00123533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49673 -0.00669 -0.00073 -0.00686 -0.00759 2.48914 R2 2.02465 0.00085 -0.00219 0.00350 0.00131 2.02596 R3 2.02684 0.00058 -0.00191 0.00085 -0.00106 2.02578 R4 2.50109 -0.00951 -0.00065 -0.02291 -0.02356 2.47753 R5 2.02989 -0.00003 -0.00499 -0.00591 -0.01090 2.01898 R6 2.02275 0.00180 -0.00275 0.00626 0.00351 2.02626 R7 2.86098 0.00046 -0.00065 0.00447 0.00382 2.86480 R8 2.03571 0.00003 -0.00123 0.00013 -0.00109 2.03462 R9 2.88032 -0.00361 -0.00110 -0.01682 -0.01792 2.86241 R10 2.03486 -0.00023 -0.00048 -0.00186 -0.00234 2.03253 R11 2.94632 -0.00193 0.00035 -0.00255 -0.00220 2.94413 R12 2.05092 0.00058 -0.00138 0.00067 -0.00071 2.05021 R13 2.04975 0.00069 -0.00155 0.00088 -0.00066 2.04909 R14 2.04612 -0.00017 -0.00139 -0.00226 -0.00365 2.04247 R15 2.04686 0.00020 -0.00143 -0.00034 -0.00177 2.04509 A1 2.14730 -0.00005 -0.00178 0.00286 -0.00412 2.14318 A2 2.11631 -0.00077 0.00182 -0.00120 -0.00458 2.11173 A3 2.01928 0.00085 -0.00003 0.00291 -0.00240 2.01688 A4 2.09947 0.00218 0.00806 0.02839 0.03645 2.13591 A5 2.16367 -0.00362 0.00474 -0.02254 -0.01780 2.14588 A6 2.23646 -0.00124 -0.00345 0.00523 -0.00074 2.23572 A7 2.05923 0.00107 0.00335 0.00917 0.00996 2.06919 A8 1.98633 0.00023 0.00011 -0.00845 -0.01084 1.97549 A9 2.22608 -0.00612 -0.00320 -0.03341 -0.03690 2.18918 A10 2.04742 0.00429 0.00522 0.03277 0.03771 2.08512 A11 2.00853 0.00187 -0.00077 0.00124 0.00017 2.00869 A12 2.02726 -0.00048 -0.00590 0.01404 0.00797 2.03523 A13 1.87005 0.00068 0.00270 0.00727 0.00982 1.87986 A14 1.90231 -0.00071 -0.00386 -0.02470 -0.02857 1.87374 A15 1.89957 0.00031 0.00560 0.00691 0.01232 1.91189 A16 1.89778 0.00039 0.00180 -0.00116 0.00051 1.89829 A17 1.85986 -0.00016 0.00029 -0.00349 -0.00320 1.85666 A18 1.99554 -0.00458 -0.00962 -0.02292 -0.03271 1.96282 A19 1.93699 0.00029 -0.00120 -0.01805 -0.01957 1.91742 A20 1.87338 0.00225 0.00413 0.02286 0.02742 1.90079 A21 1.91213 0.00170 0.00190 0.00721 0.00827 1.92039 A22 1.87920 0.00140 0.00640 0.01602 0.02261 1.90180 A23 1.86042 -0.00080 -0.00061 -0.00232 -0.00299 1.85743 A24 4.26314 -0.00144 0.01280 0.00585 0.01865 4.28179 A25 3.13070 0.00013 -0.00793 0.03836 0.03044 3.16113 D1 -0.04264 0.00157 -0.01457 0.20000 0.18545 0.14282 D2 -3.12868 0.00018 -0.01495 0.05953 0.04385 -3.08484 D3 3.12611 0.00021 0.00036 -0.01170 -0.01061 3.11550 D4 0.04006 -0.00117 -0.00002 -0.15217 -0.15221 -0.11215 D5 3.10209 0.00077 -0.00163 0.02937 0.02798 3.13007 D6 0.01513 -0.00021 -0.01967 0.01517 -0.00474 0.01039 D7 -0.02861 0.00064 0.00630 -0.00899 -0.00245 -0.03106 D8 -3.11556 -0.00035 -0.01175 -0.02319 -0.03518 3.13244 D9 -0.19865 0.00040 0.03230 0.03716 0.06977 -0.12888 D10 -2.32562 -0.00021 0.02683 0.01320 0.04030 -2.28532 D11 1.95147 -0.00001 0.02698 0.02584 0.05322 2.00469 D12 2.88933 0.00176 0.03275 0.17319 0.20560 3.09494 D13 0.76237 0.00115 0.02728 0.14923 0.17614 0.93851 D14 -1.24373 0.00135 0.02744 0.16187 0.18906 -1.05467 D15 -1.17273 0.00001 -0.02662 -0.04825 -0.07506 -1.24778 D16 1.00083 -0.00102 -0.03281 -0.07103 -0.10332 0.89751 D17 3.02738 -0.00051 -0.03178 -0.07022 -0.10184 2.92553 D18 1.91526 0.00105 -0.00855 -0.03345 -0.04252 1.87274 D19 -2.19437 0.00002 -0.01474 -0.05623 -0.07078 -2.26515 D20 -0.16782 0.00052 -0.01372 -0.05542 -0.06930 -0.23713 D21 1.73840 -0.00185 0.01538 -0.06104 -0.04564 1.69276 D22 -0.44831 -0.00016 0.02291 -0.02549 -0.00255 -0.45086 D23 -2.46498 -0.00087 0.01927 -0.03525 -0.01616 -2.48114 D24 -2.43352 -0.00105 0.01927 -0.03640 -0.01705 -2.45057 D25 1.66296 0.00064 0.02681 -0.00086 0.02604 1.68900 D26 -0.35371 -0.00006 0.02317 -0.01062 0.01243 -0.34128 D27 -0.41408 -0.00087 0.02350 -0.03745 -0.01386 -0.42794 D28 -2.60079 0.00083 0.03103 -0.00190 0.02923 -2.57156 D29 1.66573 0.00012 0.02739 -0.01166 0.01562 1.68135 Item Value Threshold Converged? Maximum Force 0.009515 0.000450 NO RMS Force 0.002069 0.000300 NO Maximum Displacement 0.294317 0.001800 NO RMS Displacement 0.092093 0.001200 NO Predicted change in Energy=-1.643690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.396468 -1.900074 0.826747 2 6 0 -0.254527 0.220904 -2.040026 3 6 0 -0.293541 -0.971848 1.457055 4 6 0 0.079560 1.207754 -1.244180 5 6 0 -0.325396 0.518622 1.181925 6 6 0 0.692832 1.056467 0.132550 7 1 0 1.140740 -1.670557 0.090021 8 1 0 -0.694562 0.383836 -2.999869 9 1 0 -0.099815 2.221798 -1.554636 10 1 0 -0.178347 1.031768 2.126446 11 1 0 0.351101 -2.925993 1.134335 12 1 0 -0.093770 -0.809468 -1.790594 13 1 0 -0.986767 -1.276567 2.222438 14 1 0 -1.328653 0.765451 0.852803 15 1 0 1.552250 0.402991 0.081897 16 1 0 1.060115 2.020122 0.460664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.625014 0.000000 3 C 1.317196 3.695099 0.000000 4 C 3.748035 1.311052 3.490923 0.000000 5 C 2.548987 3.236453 1.515985 2.554385 0.000000 6 C 3.051373 2.513113 2.615589 1.514720 1.557965 7 H 1.072093 3.171986 2.100985 3.345275 2.852072 8 H 4.587983 1.068399 4.675775 2.088193 4.200221 9 H 4.786137 2.064731 4.393994 1.075566 3.231170 10 H 3.258117 4.245325 2.115615 3.385056 1.084924 11 H 1.071997 4.510689 2.082881 4.776917 3.510739 12 H 2.877538 1.072253 3.257837 2.097092 3.263946 13 H 2.061566 4.576811 1.076674 4.396174 2.177793 14 H 3.175177 3.133487 2.110636 2.564378 1.084329 15 H 2.682301 2.792876 2.681079 2.138911 2.179217 16 H 3.992791 3.349466 3.431773 2.127892 2.166648 6 7 8 9 10 6 C 0.000000 7 H 2.763890 0.000000 8 H 3.491324 4.139600 0.000000 9 H 2.198381 4.403895 2.412577 0.000000 10 H 2.176048 3.631745 5.192822 3.869457 0.000000 11 H 4.120721 1.813903 5.398150 5.825259 4.114422 12 H 2.792658 2.408776 1.802019 3.040441 4.329030 13 H 3.554115 3.037881 5.487697 5.224130 2.447686 14 H 2.165608 3.551601 3.923109 3.070302 1.736748 15 H 1.080831 2.114002 3.813897 2.952222 2.751455 16 H 1.082214 3.710119 4.210893 2.333998 2.299013 11 12 13 14 15 11 H 0.000000 12 H 3.637692 0.000000 13 H 2.386308 4.137638 0.000000 14 H 4.065414 3.315547 2.482463 0.000000 15 H 3.692224 2.772302 3.721483 3.004210 0.000000 16 H 5.041883 3.795549 4.261659 2.726571 1.732274 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 1.780968 1.052011 0.350380 2 6 0 -1.782725 1.117259 -0.310349 3 6 0 1.717642 -0.066003 -0.343191 4 6 0 -1.753293 -0.151152 0.019988 5 6 0 0.591904 -1.080635 -0.381250 6 6 0 -0.570827 -0.871340 0.634382 7 1 0 1.054749 1.316321 1.093434 8 1 0 -2.642081 1.573830 -0.751402 9 1 0 -2.616532 -0.765919 -0.163651 10 1 0 1.028240 -2.063264 -0.235954 11 1 0 2.649790 1.678621 0.309326 12 1 0 -0.957896 1.782193 -0.145284 13 1 0 2.512243 -0.288267 -1.034882 14 1 0 0.183331 -1.072977 -1.385630 15 1 0 -0.215480 -0.324746 1.496449 16 1 0 -0.898378 -1.836636 0.997838 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5848326 2.4432144 1.9466428 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4693217306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.002196 0.002191 0.010548 Ang= -1.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723603. 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(RHF) = -231.681668763 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0016 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 0.011144741 0.003275139 0.011111178 2 6 0.001704195 -0.007678221 -0.004691971 3 6 -0.006331716 -0.001149478 -0.008200244 4 6 0.000216527 0.005811815 0.002511197 5 6 0.002586265 0.000730429 0.000920231 6 6 -0.000659423 -0.003563623 0.001364143 7 1 -0.003120918 -0.000553263 -0.003463470 8 1 -0.002390333 0.003485084 -0.003172380 9 1 -0.001201398 -0.000021844 -0.001242652 10 1 0.001134384 0.000264628 0.001147937 11 1 -0.003364544 -0.001808302 -0.002207255 12 1 0.000040975 0.000071185 0.002661734 13 1 0.000814371 -0.000431994 0.001244163 14 1 -0.000821716 0.001484827 0.000108843 15 1 0.001154659 -0.000638679 0.001274876 16 1 -0.000906069 0.000722299 0.000633670 ------------------------------------------------------------------- Cartesian Forces: Max 0.011144741 RMS 0.003555208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006425198 RMS 0.001743828 Search for a local minimum. Step number 13 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.42D-04 DEPred=-1.64D-03 R= 8.62D-02 Trust test= 8.62D-02 RLast= 4.84D-01 DXMaxT set to 1.12D+00 ITU= -1 1 1 1 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.00420 0.00576 0.00586 0.00640 Eigenvalues --- 0.00675 0.01818 0.02535 0.03413 0.03779 Eigenvalues --- 0.04514 0.05301 0.05497 0.09310 0.09927 Eigenvalues --- 0.11473 0.12901 0.13338 0.15149 0.15859 Eigenvalues --- 0.16007 0.16071 0.16280 0.20582 0.21681 Eigenvalues --- 0.22043 0.28396 0.30769 0.31014 0.31046 Eigenvalues --- 0.31204 0.31219 0.31230 0.31236 0.31253 Eigenvalues --- 0.31287 0.31535 0.31950 0.34416 0.45018 Eigenvalues --- 0.60437 0.64787 RFO step: Lambda=-1.91618181D-03 EMin= 3.44179575D-03 Quartic linear search produced a step of -0.47124. Iteration 1 RMS(Cart)= 0.05642530 RMS(Int)= 0.00448292 Iteration 2 RMS(Cart)= 0.00366563 RMS(Int)= 0.00233556 Iteration 3 RMS(Cart)= 0.00001192 RMS(Int)= 0.00233553 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00233553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48914 -0.00081 0.00358 -0.01961 -0.01603 2.47311 R2 2.02596 0.00009 -0.00062 0.00319 0.00257 2.02854 R3 2.02578 0.00124 0.00050 0.00256 0.00306 2.02884 R4 2.47753 0.00643 0.01110 -0.00982 0.00128 2.47881 R5 2.01898 0.00437 0.00514 0.00104 0.00618 2.02516 R6 2.02626 0.00056 -0.00165 0.00747 0.00581 2.03208 R7 2.86480 0.00036 -0.00180 0.00729 0.00549 2.87028 R8 2.03462 0.00048 0.00051 0.00058 0.00109 2.03571 R9 2.86241 0.00440 0.00844 -0.00669 0.00176 2.86416 R10 2.03253 0.00054 0.00110 0.00186 0.00296 2.03549 R11 2.94413 -0.00151 0.00103 -0.00447 -0.00343 2.94070 R12 2.05021 0.00128 0.00033 0.00243 0.00276 2.05297 R13 2.04909 0.00107 0.00031 0.00241 0.00272 2.05180 R14 2.04247 0.00124 0.00172 -0.00117 0.00055 2.04303 R15 2.04509 0.00053 0.00083 -0.00028 0.00056 2.04565 A1 2.14318 0.00098 0.00194 0.01411 0.00498 2.14816 A2 2.11173 -0.00006 0.00216 0.00446 -0.00446 2.10727 A3 2.01688 0.00011 0.00113 0.01209 0.00204 2.01892 A4 2.13591 -0.00227 -0.01718 0.01358 -0.00359 2.13232 A5 2.14588 -0.00126 0.00839 -0.03015 -0.02176 2.12411 A6 2.23572 0.00140 0.00035 0.00805 0.00952 2.24524 A7 2.06919 -0.00110 -0.00469 0.00037 -0.00319 2.06599 A8 1.97549 -0.00018 0.00511 -0.01123 -0.00501 1.97048 A9 2.18918 0.00134 0.01739 -0.03396 -0.01662 2.17257 A10 2.08512 -0.00223 -0.01777 0.02667 0.00885 2.09398 A11 2.00869 0.00089 -0.00008 0.00805 0.00793 2.01662 A12 2.03523 -0.00001 -0.00376 0.01476 0.01105 2.04628 A13 1.87986 -0.00032 -0.00463 0.00754 0.00296 1.88282 A14 1.87374 0.00092 0.01346 -0.02410 -0.01062 1.86312 A15 1.91189 0.00003 -0.00581 0.00581 0.00003 1.91193 A16 1.89829 -0.00065 -0.00024 -0.00410 -0.00430 1.89399 A17 1.85666 0.00004 0.00151 -0.00169 -0.00020 1.85646 A18 1.96282 0.00249 0.01542 -0.01837 -0.00289 1.95994 A19 1.91742 0.00022 0.00922 -0.01602 -0.00667 1.91075 A20 1.90079 -0.00072 -0.01292 0.02180 0.00873 1.90952 A21 1.92039 -0.00085 -0.00390 0.00634 0.00276 1.92316 A22 1.90180 -0.00183 -0.01065 0.00799 -0.00273 1.89907 A23 1.85743 0.00057 0.00141 -0.00030 0.00113 1.85856 A24 4.28179 -0.00353 -0.00879 -0.01657 -0.02536 4.25643 A25 3.16113 -0.00080 -0.01434 -0.03864 -0.05298 3.10815 D1 0.14282 -0.00493 -0.08739 -0.07439 -0.16131 -0.01849 D2 -3.08484 -0.00301 -0.02066 -0.11823 -0.13804 3.06031 D3 3.11550 0.00271 0.00500 0.15216 0.15631 -3.01137 D4 -0.11215 0.00463 0.07173 0.10832 0.17958 0.06742 D5 3.13007 -0.00020 -0.01319 0.01239 -0.00087 3.12920 D6 0.01039 -0.00033 0.00224 -0.03207 -0.02976 -0.01937 D7 -0.03106 0.00060 0.00116 0.05103 0.05211 0.02104 D8 3.13244 0.00047 0.01658 0.00656 0.02322 -3.12752 D9 -0.12888 0.00144 -0.03288 0.12944 0.09643 -0.03245 D10 -2.28532 0.00166 -0.01899 0.10504 0.08590 -2.19941 D11 2.00469 0.00131 -0.02508 0.11515 0.08990 2.09459 D12 3.09494 -0.00035 -0.09689 0.17090 0.07418 -3.11407 D13 0.93851 -0.00013 -0.08300 0.14650 0.06365 1.00216 D14 -1.05467 -0.00048 -0.08909 0.15661 0.06765 -0.98703 D15 -1.24778 -0.00106 0.03537 -0.07852 -0.04307 -1.29086 D16 0.89751 -0.00026 0.04869 -0.09482 -0.04633 0.85118 D17 2.92553 0.00014 0.04799 -0.09169 -0.04375 2.88179 D18 1.87274 -0.00097 0.02004 -0.03554 -0.01531 1.85743 D19 -2.26515 -0.00017 0.03336 -0.05184 -0.01857 -2.28372 D20 -0.23713 0.00023 0.03266 -0.04870 -0.01599 -0.25311 D21 1.69276 0.00090 0.02151 -0.07641 -0.05491 1.63785 D22 -0.45086 -0.00051 0.00120 -0.04750 -0.04631 -0.49717 D23 -2.48114 0.00034 0.00761 -0.05532 -0.04765 -2.52879 D24 -2.45057 0.00049 0.00803 -0.05057 -0.04257 -2.49314 D25 1.68900 -0.00092 -0.01227 -0.02166 -0.03397 1.65503 D26 -0.34128 -0.00007 -0.00586 -0.02948 -0.03531 -0.37659 D27 -0.42794 0.00020 0.00653 -0.05169 -0.04519 -0.47312 D28 -2.57156 -0.00121 -0.01378 -0.02278 -0.03659 -2.60814 D29 1.68135 -0.00036 -0.00736 -0.03061 -0.03793 1.64343 Item Value Threshold Converged? Maximum Force 0.006425 0.000450 NO RMS Force 0.001744 0.000300 NO Maximum Displacement 0.197967 0.001800 NO RMS Displacement 0.056494 0.001200 NO Predicted change in Energy=-1.794116D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.425738 -1.891027 0.851260 2 6 0 -0.217732 0.189870 -2.023959 3 6 0 -0.290356 -0.969520 1.443514 4 6 0 0.053788 1.204198 -1.237795 5 6 0 -0.298995 0.529212 1.197034 6 6 0 0.691626 1.081652 0.131634 7 1 0 1.121263 -1.675689 0.062474 8 1 0 -0.680162 0.318358 -2.982146 9 1 0 -0.172610 2.207856 -1.556590 10 1 0 -0.123592 1.024588 2.147861 11 1 0 0.246342 -2.932245 1.041870 12 1 0 -0.015218 -0.824067 -1.728575 13 1 0 -1.020122 -1.278553 2.173178 14 1 0 -1.309152 0.791199 0.897301 15 1 0 1.563541 0.445656 0.067596 16 1 0 1.043329 2.053715 0.452919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.607087 0.000000 3 C 1.308714 3.656888 0.000000 4 C 3.752722 1.311731 3.468848 0.000000 5 C 2.549972 3.239839 1.518889 2.551168 0.000000 6 C 3.070078 2.503755 2.625381 1.515649 1.556149 7 H 1.073456 3.102648 2.097287 3.335259 2.857613 8 H 4.560636 1.071668 4.625694 2.089534 4.201820 9 H 4.791305 2.071893 4.371522 1.077133 3.227424 10 H 3.237862 4.255549 2.121410 3.395054 1.086386 11 H 1.073615 4.400259 2.074042 4.726956 3.507585 12 H 2.826375 1.075329 3.187319 2.087938 3.235905 13 H 2.052584 4.518413 1.077251 4.353398 2.177359 14 H 3.194730 3.175934 2.106282 2.566478 1.085768 15 H 2.714556 2.759160 2.707916 2.135132 2.179829 16 H 4.012616 3.346509 3.449629 2.135272 2.163250 6 7 8 9 10 6 C 0.000000 7 H 2.791470 0.000000 8 H 3.487125 4.060920 0.000000 9 H 2.205751 4.401977 2.420748 0.000000 10 H 2.175548 3.631804 5.208214 3.889149 0.000000 11 H 4.139828 1.817590 5.255238 5.774786 4.125118 12 H 2.755317 2.285761 1.821737 3.040873 4.296047 13 H 3.559291 3.032872 5.407685 5.175373 2.471612 14 H 2.161879 3.562217 3.958449 3.052904 1.738942 15 H 1.081123 2.166967 3.788316 2.959315 2.740270 16 H 1.082509 3.750597 4.216818 2.353803 2.300790 11 12 13 14 15 11 H 0.000000 12 H 3.491159 0.000000 13 H 2.370334 4.054635 0.000000 14 H 4.037883 3.343438 2.448525 0.000000 15 H 3.754256 2.707565 3.752557 3.010013 0.000000 16 H 5.083488 3.763119 4.280319 2.706582 1.733479 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 1.794975 1.027961 0.372689 2 6 0 -1.749682 1.142372 -0.285637 3 6 0 1.702491 -0.062543 -0.344932 4 6 0 -1.749777 -0.141230 -0.015443 5 6 0 0.590444 -1.097033 -0.359338 6 6 0 -0.594414 -0.883000 0.626512 7 1 0 1.036423 1.339635 1.065340 8 1 0 -2.584174 1.627599 -0.751092 9 1 0 -2.615137 -0.739691 -0.246116 10 1 0 1.038556 -2.070867 -0.183049 11 1 0 2.583654 1.734992 0.197353 12 1 0 -0.896444 1.763314 -0.078875 13 1 0 2.471766 -0.263898 -1.071665 14 1 0 0.197332 -1.119767 -1.371187 15 1 0 -0.259547 -0.341711 1.500409 16 1 0 -0.936651 -1.848773 0.975773 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5351191 2.4737661 1.9537702 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.6913758691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001903 0.002075 0.003691 Ang= -0.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723675. 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(RHF) = -231.681783778 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0016 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 -0.001091321 -0.007240335 -0.012395795 2 6 -0.002382615 -0.006661913 -0.002329347 3 6 -0.007216040 0.008694591 0.001411177 4 6 0.003164224 0.006051353 0.001479286 5 6 0.000848164 0.000370485 0.002453521 6 6 -0.000568908 -0.004225231 0.001540559 7 1 0.002617820 0.000012021 0.003674794 8 1 -0.000452546 0.001075433 -0.001262997 9 1 -0.001314145 -0.001379002 -0.000595720 10 1 0.000929948 -0.000289353 0.000438442 11 1 0.004386670 -0.000143729 0.003946135 12 1 0.000079620 0.002072732 -0.001950290 13 1 0.000840573 0.000059331 0.001171817 14 1 -0.000019871 0.001592569 0.000690647 15 1 0.001252631 -0.000741352 0.001791466 16 1 -0.001074205 0.000752399 -0.000063695 ------------------------------------------------------------------- Cartesian Forces: Max 0.012395795 RMS 0.003391735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010587275 RMS 0.002436828 Search for a local minimum. Step number 14 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.15D-04 DEPred=-1.79D-03 R= 6.41D-02 Trust test= 6.41D-02 RLast= 4.16D-01 DXMaxT set to 5.59D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00350 0.00419 0.00508 0.00578 0.00639 Eigenvalues --- 0.00851 0.02079 0.03258 0.03666 0.04121 Eigenvalues --- 0.05187 0.05284 0.05498 0.09308 0.10010 Eigenvalues --- 0.11263 0.12878 0.13258 0.15021 0.15770 Eigenvalues --- 0.16018 0.16086 0.16337 0.20595 0.21739 Eigenvalues --- 0.21967 0.28387 0.30205 0.30921 0.31028 Eigenvalues --- 0.31192 0.31212 0.31229 0.31230 0.31239 Eigenvalues --- 0.31256 0.31514 0.31748 0.34814 0.45527 Eigenvalues --- 0.61315 0.63142 RFO step: Lambda=-2.68326039D-03 EMin= 3.49975781D-03 Quartic linear search produced a step of -0.47992. Iteration 1 RMS(Cart)= 0.09415062 RMS(Int)= 0.00628824 Iteration 2 RMS(Cart)= 0.00795987 RMS(Int)= 0.00157753 Iteration 3 RMS(Cart)= 0.00008198 RMS(Int)= 0.00157571 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00157571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47311 0.01059 0.00769 -0.00318 0.00451 2.47762 R2 2.02854 -0.00100 -0.00124 0.00107 -0.00016 2.02838 R3 2.02884 0.00011 -0.00147 0.00551 0.00405 2.03288 R4 2.47881 0.00661 -0.00062 0.02383 0.02322 2.50203 R5 2.02516 0.00145 -0.00296 0.01908 0.01612 2.04128 R6 2.03208 -0.00248 -0.00279 0.00073 -0.00206 2.03002 R7 2.87028 -0.00172 -0.00263 -0.00194 -0.00458 2.86571 R8 2.03571 0.00021 -0.00052 0.00249 0.00197 2.03768 R9 2.86416 0.00468 -0.00084 0.01864 0.01780 2.88196 R10 2.03549 -0.00083 -0.00142 0.00120 -0.00022 2.03527 R11 2.94070 -0.00096 0.00165 -0.00855 -0.00690 2.93380 R12 2.05297 0.00040 -0.00133 0.00536 0.00403 2.05700 R13 2.05180 0.00021 -0.00130 0.00497 0.00366 2.05547 R14 2.04303 0.00134 -0.00026 0.00599 0.00572 2.04875 R15 2.04565 0.00031 -0.00027 0.00315 0.00288 2.04852 A1 2.14816 0.00033 -0.00239 0.00228 0.00352 2.15168 A2 2.10727 0.00115 0.00214 -0.00369 0.00207 2.10934 A3 2.01892 -0.00042 -0.00098 0.00060 0.00324 2.02216 A4 2.13232 -0.00188 0.00172 -0.03180 -0.03008 2.10224 A5 2.12411 0.00196 0.01044 -0.01262 -0.00218 2.12193 A6 2.24524 -0.00024 -0.00457 -0.00034 -0.01145 2.23379 A7 2.06599 0.00015 0.00153 -0.00114 -0.00613 2.05986 A8 1.97048 0.00021 0.00241 0.01279 0.00854 1.97902 A9 2.17257 0.00583 0.00797 0.01304 0.02102 2.19359 A10 2.09398 -0.00443 -0.00425 -0.02100 -0.02524 2.06873 A11 2.01662 -0.00140 -0.00381 0.00777 0.00397 2.02059 A12 2.04628 -0.00229 -0.00530 -0.01660 -0.02196 2.02433 A13 1.88282 -0.00016 -0.00142 -0.00193 -0.00354 1.87929 A14 1.86312 0.00220 0.00510 0.02185 0.02698 1.89010 A15 1.91193 0.00089 -0.00002 -0.00096 -0.00112 1.91080 A16 1.89399 -0.00012 0.00206 -0.00234 -0.00014 1.89385 A17 1.85646 -0.00038 0.00009 0.00207 0.00214 1.85860 A18 1.95994 0.00349 0.00138 0.01092 0.01211 1.97205 A19 1.91075 0.00085 0.00320 0.02125 0.02433 1.93508 A20 1.90952 -0.00206 -0.00419 -0.01350 -0.01765 1.89188 A21 1.92316 -0.00145 -0.00133 -0.00017 -0.00186 1.92130 A22 1.89907 -0.00173 0.00131 -0.02294 -0.02168 1.87739 A23 1.85856 0.00073 -0.00054 0.00358 0.00308 1.86164 A24 4.25643 0.00007 0.01217 -0.04443 -0.03226 4.22417 A25 3.10815 0.00052 0.02543 -0.04587 -0.02044 3.08771 D1 -0.01849 0.00247 0.07741 -0.17401 -0.09598 -0.11447 D2 3.06031 0.00503 0.06625 0.06776 0.13338 -3.08950 D3 -3.01137 -0.00641 -0.07502 -0.16727 -0.24167 3.03015 D4 0.06742 -0.00385 -0.08618 0.07450 -0.01230 0.05512 D5 3.12920 -0.00033 0.00042 -0.01704 -0.01671 3.11248 D6 -0.01937 0.00018 0.01428 -0.05027 -0.03590 -0.05526 D7 0.02104 -0.00085 -0.02501 0.02883 0.00373 0.02477 D8 -3.12752 -0.00034 -0.01114 -0.00441 -0.01545 3.14021 D9 -0.03245 0.00174 -0.04628 0.19772 0.15168 0.11922 D10 -2.19941 0.00236 -0.04123 0.21291 0.17181 -2.02761 D11 2.09459 0.00180 -0.04314 0.20079 0.15771 2.25230 D12 -3.11407 -0.00070 -0.03560 -0.03280 -0.06845 3.10067 D13 1.00216 -0.00008 -0.03055 -0.01762 -0.04832 0.95384 D14 -0.98703 -0.00065 -0.03247 -0.02973 -0.06241 -1.04944 D15 -1.29086 -0.00105 0.02067 -0.06106 -0.04058 -1.33143 D16 0.85118 0.00009 0.02223 -0.03862 -0.01627 0.83491 D17 2.88179 0.00027 0.02099 -0.02992 -0.00904 2.87274 D18 1.85743 -0.00152 0.00735 -0.02904 -0.02176 1.83568 D19 -2.28372 -0.00038 0.00891 -0.00660 0.00255 -2.28117 D20 -0.25311 -0.00020 0.00767 0.00210 0.00978 -0.24333 D21 1.63785 0.00234 0.02635 0.00743 0.03376 1.67161 D22 -0.49717 -0.00013 0.02222 -0.02733 -0.00510 -0.50227 D23 -2.52879 0.00081 0.02287 -0.01825 0.00458 -2.52421 D24 -2.49314 0.00114 0.02043 -0.00867 0.01178 -2.48135 D25 1.65503 -0.00133 0.01630 -0.04344 -0.02708 1.62795 D26 -0.37659 -0.00039 0.01695 -0.03436 -0.01740 -0.39399 D27 -0.47312 0.00111 0.02169 -0.00802 0.01364 -0.45948 D28 -2.60814 -0.00136 0.01756 -0.04279 -0.02521 -2.63336 D29 1.64343 -0.00042 0.01820 -0.03370 -0.01554 1.62789 Item Value Threshold Converged? Maximum Force 0.010587 0.000450 NO RMS Force 0.002437 0.000300 NO Maximum Displacement 0.365816 0.001800 NO RMS Displacement 0.098381 0.001200 NO Predicted change in Energy=-2.351062D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.453988 -1.894004 0.915570 2 6 0 -0.253270 0.243839 -2.108293 3 6 0 -0.353088 -0.987785 1.411939 4 6 0 0.053087 1.210927 -1.257467 5 6 0 -0.328022 0.510917 1.181857 6 6 0 0.682449 1.019028 0.118362 7 1 0 1.201496 -1.675821 0.176820 8 1 0 -0.722870 0.474556 -3.053319 9 1 0 -0.128759 2.231077 -1.551054 10 1 0 -0.120046 0.988581 2.137607 11 1 0 0.395632 -2.919441 1.235451 12 1 0 -0.091271 -0.790249 -1.866619 13 1 0 -1.039936 -1.290587 2.186062 14 1 0 -1.326360 0.828125 0.888935 15 1 0 1.533568 0.349694 0.063825 16 1 0 1.061093 1.976351 0.457901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.770191 0.000000 3 C 1.311101 3.730804 0.000000 4 C 3.810959 1.324016 3.482103 0.000000 5 C 2.542852 3.301818 1.516468 2.566234 0.000000 6 C 3.028777 2.536628 2.602494 1.525066 1.552498 7 H 1.073370 3.320118 2.101343 3.421891 2.851552 8 H 4.769397 1.080198 4.713142 2.090319 4.253697 9 H 4.841500 2.067639 4.380722 1.077017 3.235345 10 H 3.183109 4.312778 2.118236 3.406749 1.088519 11 H 1.075756 4.648445 2.079188 4.836519 3.506267 12 H 3.042394 1.074238 3.294923 2.096809 3.322994 13 H 2.051846 4.627612 1.078293 4.394333 2.181895 14 H 3.252743 3.236709 2.125635 2.580010 1.087706 15 H 2.631566 2.814622 2.676888 2.163183 2.177500 16 H 3.944323 3.363703 3.419971 2.131768 2.145052 6 7 8 9 10 6 C 0.000000 7 H 2.745002 0.000000 8 H 3.511542 4.331409 0.000000 9 H 2.216770 4.474258 2.386447 0.000000 10 H 2.173080 3.562330 5.251031 3.892312 0.000000 11 H 4.103863 1.821183 5.582455 5.879407 4.043816 12 H 2.795044 2.575099 1.845780 3.037991 4.381654 13 H 3.546310 3.034712 5.537813 5.215208 2.458282 14 H 2.159986 3.628624 4.003820 3.058769 1.743594 15 H 1.084152 2.055663 3.850154 2.985091 2.728220 16 H 1.084032 3.665662 4.215041 2.348730 2.278639 11 12 13 14 15 11 H 0.000000 12 H 3.793861 0.000000 13 H 2.370165 4.192199 0.000000 14 H 4.138790 3.426026 2.500704 0.000000 15 H 3.654429 2.768788 3.717167 3.014779 0.000000 16 H 5.001620 3.792810 4.251323 2.684054 1.739121 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 1.840329 1.020478 0.372710 2 6 0 -1.868337 1.102493 -0.300644 3 6 0 1.689584 -0.013808 -0.418816 4 6 0 -1.760603 -0.176995 0.022345 5 6 0 0.610249 -1.077865 -0.368878 6 6 0 -0.536583 -0.836210 0.649272 7 1 0 1.124610 1.297045 1.123296 8 1 0 -2.768509 1.475466 -0.766914 9 1 0 -2.607034 -0.822212 -0.142628 10 1 0 1.093492 -2.028902 -0.152363 11 1 0 2.708732 1.650925 0.297442 12 1 0 -1.055406 1.789620 -0.155780 13 1 0 2.484784 -0.242811 -1.110142 14 1 0 0.176421 -1.171017 -1.361964 15 1 0 -0.172528 -0.255178 1.489065 16 1 0 -0.832399 -1.801489 1.044056 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6605596 2.3563380 1.9162553 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4905680371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.006050 -0.008398 -0.009562 Ang= 1.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723509. 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(RHF) = -231.682149938 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0020 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 0.002645932 -0.007287748 -0.005295375 2 6 -0.002182214 0.008685798 0.006860177 3 6 0.003893606 0.006912873 0.013354597 4 6 0.003215725 -0.007076368 -0.005795671 5 6 -0.005397772 -0.000588552 -0.005012866 6 6 -0.000595719 0.002201305 -0.001238245 7 1 -0.000427545 -0.000635395 0.001053192 8 1 0.003477288 -0.003516421 0.003263974 9 1 -0.001664228 -0.000488709 0.001942894 10 1 0.000494244 -0.002035263 -0.000612391 11 1 -0.000514713 0.001227038 -0.001689435 12 1 -0.000244869 0.000428531 -0.002613566 13 1 -0.003211412 -0.000217217 -0.003640448 14 1 0.001201443 0.000594101 0.001538216 15 1 -0.001458658 0.001864478 -0.000710251 16 1 0.000768892 -0.000068452 -0.001404802 ------------------------------------------------------------------- Cartesian Forces: Max 0.013354597 RMS 0.003842113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009158203 RMS 0.002163134 Search for a local minimum. Step number 15 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 15 DE= -3.66D-04 DEPred=-2.35D-03 R= 1.56D-01 Trust test= 1.56D-01 RLast= 4.35D-01 DXMaxT set to 5.59D-01 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00292 0.00421 0.00562 0.00599 0.00640 Eigenvalues --- 0.01790 0.02398 0.03310 0.03591 0.04099 Eigenvalues --- 0.05034 0.05357 0.05550 0.09372 0.09821 Eigenvalues --- 0.11681 0.12942 0.13099 0.15034 0.15808 Eigenvalues --- 0.16027 0.16094 0.16269 0.21255 0.21760 Eigenvalues --- 0.21966 0.28410 0.30393 0.30909 0.31082 Eigenvalues --- 0.31195 0.31221 0.31227 0.31231 0.31239 Eigenvalues --- 0.31361 0.31440 0.31729 0.35760 0.45644 Eigenvalues --- 0.60623 0.66018 RFO step: Lambda=-1.01228326D-03 EMin= 2.92249321D-03 Quartic linear search produced a step of -0.45389. Iteration 1 RMS(Cart)= 0.05209690 RMS(Int)= 0.00188202 Iteration 2 RMS(Cart)= 0.00220925 RMS(Int)= 0.00026818 Iteration 3 RMS(Cart)= 0.00000264 RMS(Int)= 0.00026817 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47762 0.00792 -0.00205 0.01466 0.01261 2.49023 R2 2.02838 -0.00115 0.00007 -0.00269 -0.00262 2.02576 R3 2.03288 -0.00164 -0.00184 -0.00092 -0.00275 2.03013 R4 2.50203 -0.00916 -0.01054 -0.00299 -0.01353 2.48850 R5 2.04128 -0.00512 -0.00732 -0.00104 -0.00836 2.03292 R6 2.03002 -0.00104 0.00094 -0.00432 -0.00338 2.02663 R7 2.86571 0.00053 0.00208 -0.00227 -0.00019 2.86552 R8 2.03768 -0.00051 -0.00089 -0.00044 -0.00133 2.03635 R9 2.88196 -0.00462 -0.00808 0.00165 -0.00642 2.87553 R10 2.03527 -0.00071 0.00010 -0.00302 -0.00292 2.03235 R11 2.93380 0.00131 0.00313 -0.00161 0.00152 2.93531 R12 2.05700 -0.00134 -0.00183 -0.00010 -0.00193 2.05508 R13 2.05547 -0.00134 -0.00166 -0.00035 -0.00201 2.05345 R14 2.04875 -0.00226 -0.00260 0.00007 -0.00253 2.04622 R15 2.04852 -0.00023 -0.00131 0.00058 -0.00073 2.04780 A1 2.15168 0.00041 -0.00160 0.00057 0.00007 2.15174 A2 2.10934 0.00017 -0.00094 0.00151 0.00166 2.11100 A3 2.02216 -0.00058 -0.00147 -0.00201 -0.00239 2.01977 A4 2.10224 0.00201 0.01365 0.00220 0.01585 2.11809 A5 2.12193 0.00134 0.00099 0.00898 0.00997 2.13190 A6 2.23379 0.00216 0.00520 0.00081 0.00660 2.24039 A7 2.05986 -0.00053 0.00278 0.00060 0.00398 2.06384 A8 1.97902 -0.00111 -0.00388 0.00291 -0.00037 1.97865 A9 2.19359 -0.00219 -0.00954 0.00633 -0.00342 2.19017 A10 2.06873 0.00205 0.01146 -0.00527 0.00598 2.07471 A11 2.02059 0.00016 -0.00180 -0.00038 -0.00239 2.01820 A12 2.02433 0.00285 0.00997 -0.00467 0.00532 2.02965 A13 1.87929 -0.00151 0.00161 -0.00757 -0.00587 1.87341 A14 1.89010 -0.00087 -0.01224 0.01193 -0.00035 1.88975 A15 1.91080 -0.00030 0.00051 0.00077 0.00137 1.91217 A16 1.89385 -0.00059 0.00006 0.00025 0.00024 1.89409 A17 1.85860 0.00023 -0.00097 -0.00030 -0.00126 1.85734 A18 1.97205 -0.00210 -0.00550 0.00077 -0.00464 1.96741 A19 1.93508 -0.00081 -0.01104 0.00775 -0.00323 1.93185 A20 1.89188 0.00071 0.00801 -0.00633 0.00166 1.89354 A21 1.92130 0.00152 0.00084 0.00190 0.00289 1.92419 A22 1.87739 0.00150 0.00984 -0.00407 0.00580 1.88319 A23 1.86164 -0.00068 -0.00140 -0.00067 -0.00210 1.85954 A24 4.22417 0.00335 0.01464 0.01118 0.02582 4.24999 A25 3.08771 0.00098 0.00928 0.05136 0.06064 3.14835 D1 -0.11447 0.00229 0.04357 0.02210 0.06552 -0.04895 D2 -3.08950 -0.00168 -0.06054 -0.01219 -0.07262 3.12107 D3 3.03015 0.00315 0.10969 -0.00599 0.10359 3.13374 D4 0.05512 -0.00082 0.00558 -0.04027 -0.03454 0.02058 D5 3.11248 0.00027 0.00759 0.01310 0.02068 3.13316 D6 -0.05526 0.00127 0.01629 0.04646 0.06277 0.00750 D7 0.02477 -0.00072 -0.00169 -0.03825 -0.03996 -0.01519 D8 3.14021 0.00028 0.00701 -0.00490 0.00213 -3.14085 D9 0.11922 -0.00170 -0.06884 0.05976 -0.00922 0.11001 D10 -2.02761 -0.00211 -0.07798 0.06797 -0.01007 -2.03768 D11 2.25230 -0.00117 -0.07158 0.06619 -0.00544 2.24686 D12 3.10067 0.00214 0.03107 0.09255 0.12365 -3.05887 D13 0.95384 0.00173 0.02193 0.10076 0.12279 1.07663 D14 -1.04944 0.00267 0.02833 0.09897 0.12742 -0.92202 D15 -1.33143 0.00054 0.01842 -0.04015 -0.02169 -1.35312 D16 0.83491 0.00034 0.00738 -0.03110 -0.02380 0.81111 D17 2.87274 -0.00052 0.00410 -0.03129 -0.02718 2.84557 D18 1.83568 -0.00047 0.00987 -0.07262 -0.06268 1.77299 D19 -2.28117 -0.00066 -0.00116 -0.06357 -0.06479 -2.34596 D20 -0.24333 -0.00152 -0.00444 -0.06377 -0.06817 -0.31150 D21 1.67161 -0.00123 -0.01532 -0.01392 -0.02923 1.64239 D22 -0.50227 0.00022 0.00231 -0.02611 -0.02379 -0.52606 D23 -2.52421 -0.00061 -0.00208 -0.02404 -0.02611 -2.55031 D24 -2.48135 -0.00140 -0.00535 -0.02672 -0.03208 -2.51343 D25 1.62795 0.00004 0.01229 -0.03892 -0.02665 1.60130 D26 -0.39399 -0.00079 0.00790 -0.03685 -0.02896 -0.42295 D27 -0.45948 -0.00161 -0.00619 -0.02652 -0.03271 -0.49218 D28 -2.63336 -0.00016 0.01144 -0.03872 -0.02727 -2.66063 D29 1.62789 -0.00100 0.00705 -0.03665 -0.02959 1.59830 Item Value Threshold Converged? Maximum Force 0.009158 0.000450 NO RMS Force 0.002163 0.000300 NO Maximum Displacement 0.172597 0.001800 NO RMS Displacement 0.051969 0.001200 NO Predicted change in Energy=-1.311680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446464 -1.895306 0.904181 2 6 0 -0.242323 0.221565 -2.083678 3 6 0 -0.336397 -0.971905 1.424745 4 6 0 0.036617 1.200457 -1.248168 5 6 0 -0.303054 0.527097 1.198370 6 6 0 0.688415 1.037722 0.117169 7 1 0 1.214296 -1.680049 0.187766 8 1 0 -0.712416 0.412151 -3.032351 9 1 0 -0.220094 2.207726 -1.524114 10 1 0 -0.072724 0.994009 2.153147 11 1 0 0.320184 -2.932258 1.154988 12 1 0 -0.010253 -0.801684 -1.861753 13 1 0 -1.095184 -1.281742 2.124344 14 1 0 -1.304249 0.853588 0.930417 15 1 0 1.546684 0.380416 0.055403 16 1 0 1.061724 2.003419 0.437109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.725972 0.000000 3 C 1.317773 3.707054 0.000000 4 C 3.792668 1.316858 3.464500 0.000000 5 C 2.552716 3.296798 1.516366 2.560144 0.000000 6 C 3.046404 2.525096 2.607412 1.521666 1.553302 7 H 1.071985 3.301110 2.106237 3.427265 2.862720 8 H 4.707829 1.075775 4.682170 2.089446 4.252034 9 H 4.814124 2.063600 4.338128 1.075471 3.200518 10 H 3.190237 4.310002 2.113034 3.409328 1.087500 11 H 1.074300 4.555433 2.084910 4.789040 3.515316 12 H 3.009151 1.072449 3.307025 2.094577 3.348992 13 H 2.059596 4.549148 1.077588 4.337755 2.181008 14 H 3.259156 3.257592 2.124505 2.581564 1.086640 15 H 2.666424 2.793107 2.692557 2.156865 2.179316 16 H 3.974513 3.351106 3.432597 2.129730 2.149805 6 7 8 9 10 6 C 0.000000 7 H 2.769081 0.000000 8 H 3.503305 4.296356 0.000000 9 H 2.210907 4.483615 2.396091 0.000000 10 H 2.174040 3.559456 5.257105 3.875187 0.000000 11 H 4.119879 1.817411 5.457577 5.821420 4.070168 12 H 2.790642 2.543928 1.826672 3.035554 4.398617 13 H 3.548224 3.040178 5.441259 5.123809 2.495055 14 H 2.160091 3.648824 4.030964 3.005630 1.741103 15 H 1.082815 2.091296 3.826064 2.992563 2.720204 16 H 1.083648 3.695049 4.209140 2.351849 2.291433 11 12 13 14 15 11 H 0.000000 12 H 3.707999 0.000000 13 H 2.380572 4.158906 0.000000 14 H 4.125753 3.494362 2.455362 0.000000 15 H 3.699621 2.738046 3.744697 3.019497 0.000000 16 H 5.042433 3.781865 4.276833 2.676433 1.736382 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 1.829469 1.028838 0.368197 2 6 0 -1.836514 1.114300 -0.292208 3 6 0 1.687728 -0.030096 -0.403226 4 6 0 -1.750657 -0.167169 -0.001383 5 6 0 0.609649 -1.095163 -0.350842 6 6 0 -0.554210 -0.847489 0.647575 7 1 0 1.132824 1.292642 1.139070 8 1 0 -2.714359 1.524740 -0.759347 9 1 0 -2.576522 -0.811478 -0.245211 10 1 0 1.097031 -2.038330 -0.115151 11 1 0 2.649897 1.708221 0.228704 12 1 0 -1.044564 1.803498 -0.073191 13 1 0 2.427568 -0.207980 -1.166240 14 1 0 0.191612 -1.206167 -1.347693 15 1 0 -0.203520 -0.275549 1.497511 16 1 0 -0.872762 -1.808927 1.032871 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5778295 2.3952542 1.9269163 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7276026954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000480 0.001913 0.001810 Ang= -0.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723507. 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(RHF) = -231.683573480 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0019 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 -0.003432962 0.000397782 -0.001851049 2 6 0.001492610 0.001138350 -0.001182265 3 6 0.000650913 -0.001058720 -0.000303474 4 6 0.000363218 -0.002124417 0.000896304 5 6 -0.000802740 -0.000399990 -0.001059317 6 6 -0.000012422 0.001106280 -0.000387712 7 1 0.000937050 0.000317572 0.001161268 8 1 0.000019733 -0.000609653 0.001658627 9 1 -0.000588436 0.000571597 0.000598775 10 1 0.000713744 -0.000232207 -0.000184345 11 1 0.000565962 0.000771694 0.000770197 12 1 -0.000200799 -0.000489563 -0.000124285 13 1 0.000119848 -0.000061913 -0.000191809 14 1 0.000536048 -0.000103704 0.001098180 15 1 -0.000736695 0.000559087 -0.000165244 16 1 0.000374928 0.000217805 -0.000733851 ------------------------------------------------------------------- Cartesian Forces: Max 0.003432962 RMS 0.000943502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002284592 RMS 0.000708567 Search for a local minimum. Step number 16 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 DE= -1.42D-03 DEPred=-1.31D-03 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 9.4027D-01 9.5655D-01 Trust test= 1.09D+00 RLast= 3.19D-01 DXMaxT set to 9.40D-01 ITU= 1 0 -1 -1 1 1 1 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00450 0.00559 0.00615 0.00657 Eigenvalues --- 0.01963 0.02373 0.03231 0.03458 0.03855 Eigenvalues --- 0.04940 0.05345 0.05539 0.09389 0.09886 Eigenvalues --- 0.11615 0.13032 0.13482 0.15096 0.15793 Eigenvalues --- 0.16035 0.16066 0.16342 0.21214 0.21788 Eigenvalues --- 0.21995 0.28354 0.30329 0.30887 0.31062 Eigenvalues --- 0.31192 0.31214 0.31226 0.31235 0.31240 Eigenvalues --- 0.31263 0.31483 0.32012 0.35700 0.45932 Eigenvalues --- 0.62514 0.68475 RFO step: Lambda=-1.48944131D-03 EMin= 1.90500402D-03 Quartic linear search produced a step of 0.12777. Iteration 1 RMS(Cart)= 0.10663865 RMS(Int)= 0.00567728 Iteration 2 RMS(Cart)= 0.00806411 RMS(Int)= 0.00028512 Iteration 3 RMS(Cart)= 0.00004760 RMS(Int)= 0.00028343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49023 -0.00222 0.00161 0.00114 0.00275 2.49298 R2 2.02576 -0.00004 -0.00033 -0.00441 -0.00474 2.02102 R3 2.03013 -0.00063 -0.00035 -0.00456 -0.00492 2.02522 R4 2.48850 -0.00053 -0.00173 -0.00386 -0.00559 2.48291 R5 2.03292 -0.00158 -0.00107 -0.01120 -0.01227 2.02065 R6 2.02663 0.00040 -0.00043 -0.00338 -0.00381 2.02282 R7 2.86552 -0.00040 -0.00002 -0.00241 -0.00244 2.86308 R8 2.03635 -0.00019 -0.00017 -0.00199 -0.00216 2.03418 R9 2.87553 -0.00228 -0.00082 -0.00721 -0.00803 2.86750 R10 2.03235 0.00052 -0.00037 0.00114 0.00077 2.03311 R11 2.93531 0.00019 0.00019 -0.00105 -0.00085 2.93446 R12 2.05508 -0.00011 -0.00025 -0.00142 -0.00166 2.05341 R13 2.05345 -0.00080 -0.00026 -0.00440 -0.00466 2.04879 R14 2.04622 -0.00091 -0.00032 -0.00471 -0.00503 2.04120 R15 2.04780 0.00011 -0.00009 -0.00071 -0.00081 2.04699 A1 2.15174 0.00000 0.00001 0.00118 -0.00010 2.15165 A2 2.11100 -0.00018 0.00021 0.00109 0.00002 2.11102 A3 2.01977 0.00025 -0.00031 0.00108 -0.00051 2.01926 A4 2.11809 0.00013 0.00203 0.00546 0.00748 2.12557 A5 2.13190 0.00026 0.00127 0.00313 0.00441 2.13631 A6 2.24039 -0.00009 0.00084 -0.00024 0.00018 2.24057 A7 2.06384 -0.00008 0.00051 0.00101 0.00110 2.06494 A8 1.97865 0.00017 -0.00005 -0.00050 -0.00097 1.97768 A9 2.19017 -0.00073 -0.00044 -0.00610 -0.00659 2.18358 A10 2.07471 0.00088 0.00076 0.00762 0.00834 2.08305 A11 2.01820 -0.00015 -0.00031 -0.00131 -0.00166 2.01655 A12 2.02965 0.00081 0.00068 -0.00042 0.00026 2.02991 A13 1.87341 0.00028 -0.00075 0.00216 0.00140 1.87481 A14 1.88975 -0.00094 -0.00004 -0.00667 -0.00672 1.88303 A15 1.91217 -0.00069 0.00018 0.00180 0.00198 1.91415 A16 1.89409 0.00041 0.00003 0.00488 0.00491 1.89900 A17 1.85734 0.00005 -0.00016 -0.00209 -0.00226 1.85508 A18 1.96741 -0.00131 -0.00059 -0.01605 -0.01665 1.95077 A19 1.93185 -0.00040 -0.00041 -0.00800 -0.00843 1.92341 A20 1.89354 0.00060 0.00021 0.00842 0.00872 1.90226 A21 1.92419 0.00085 0.00037 0.00698 0.00720 1.93139 A22 1.88319 0.00061 0.00074 0.01157 0.01233 1.89551 A23 1.85954 -0.00028 -0.00027 -0.00152 -0.00184 1.85770 A24 4.24999 0.00039 0.00330 0.00859 0.01189 4.26188 A25 3.14835 -0.00040 0.00775 -0.08700 -0.07926 3.06909 D1 -0.04895 0.00131 0.00837 0.09074 0.09910 0.05015 D2 3.12107 0.00126 -0.00928 0.07829 0.06896 -3.09315 D3 3.13374 -0.00087 0.01324 -0.01154 0.00174 3.13548 D4 0.02058 -0.00092 -0.00441 -0.02400 -0.02840 -0.00782 D5 3.13316 -0.00050 0.00264 -0.05803 -0.05538 3.07778 D6 0.00750 -0.00040 0.00802 -0.07467 -0.06666 -0.05916 D7 -0.01519 -0.00010 -0.00511 0.02898 0.02388 0.00869 D8 -3.14085 0.00000 0.00027 0.01233 0.01259 -3.12825 D9 0.11001 -0.00005 -0.00118 0.09508 0.09391 0.20392 D10 -2.03768 0.00006 -0.00129 0.09129 0.09001 -1.94767 D11 2.24686 0.00032 -0.00070 0.09592 0.09523 2.34209 D12 -3.05887 0.00000 0.01580 0.10705 0.12283 -2.93604 D13 1.07663 0.00011 0.01569 0.10326 0.11894 1.19556 D14 -0.92202 0.00037 0.01628 0.10789 0.12416 -0.79786 D15 -1.35312 -0.00032 -0.00277 -0.13312 -0.13594 -1.48906 D16 0.81111 -0.00047 -0.00304 -0.14189 -0.14485 0.66626 D17 2.84557 -0.00067 -0.00347 -0.14326 -0.14673 2.69884 D18 1.77299 -0.00041 -0.00801 -0.11688 -0.12496 1.64804 D19 -2.34596 -0.00056 -0.00828 -0.12565 -0.13387 -2.47983 D20 -0.31150 -0.00076 -0.00871 -0.12702 -0.13574 -0.44724 D21 1.64239 -0.00121 -0.00373 -0.10843 -0.11216 1.53023 D22 -0.52606 -0.00038 -0.00304 -0.09151 -0.09452 -0.62058 D23 -2.55031 -0.00086 -0.00334 -0.10004 -0.10341 -2.65372 D24 -2.51343 -0.00079 -0.00410 -0.10441 -0.10851 -2.62194 D25 1.60130 0.00004 -0.00341 -0.08750 -0.09087 1.51044 D26 -0.42295 -0.00044 -0.00370 -0.09602 -0.09976 -0.52271 D27 -0.49218 -0.00087 -0.00418 -0.10320 -0.10737 -0.59956 D28 -2.66063 -0.00004 -0.00348 -0.08629 -0.08973 -2.75037 D29 1.59830 -0.00052 -0.00378 -0.09481 -0.09863 1.49968 Item Value Threshold Converged? Maximum Force 0.002285 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.394485 0.001800 NO RMS Displacement 0.106011 0.001200 NO Predicted change in Energy=-9.699581D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390901 -1.886276 0.853883 2 6 0 -0.168523 0.183411 -2.079056 3 6 0 -0.367602 -0.949545 1.390139 4 6 0 -0.014921 1.168738 -1.223561 5 6 0 -0.260361 0.553284 1.230568 6 6 0 0.692659 1.060525 0.114412 7 1 0 1.242834 -1.673443 0.243400 8 1 0 -0.726998 0.304128 -2.982882 9 1 0 -0.414514 2.139320 -1.459796 10 1 0 0.049226 0.960904 2.189079 11 1 0 0.209814 -2.923514 1.053590 12 1 0 0.198499 -0.803949 -1.888692 13 1 0 -1.179166 -1.253294 2.028755 14 1 0 -1.255615 0.940124 1.042793 15 1 0 1.555967 0.417006 0.028877 16 1 0 1.065489 2.037785 0.396067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.633000 0.000000 3 C 1.319228 3.654934 0.000000 4 C 3.716661 1.313901 3.382741 0.000000 5 C 2.552937 3.331495 1.515077 2.542002 0.000000 6 C 3.053115 2.514412 2.606149 1.517415 1.552851 7 H 1.069475 3.291450 2.105361 3.436847 2.862239 8 H 4.557229 1.069284 4.563352 2.085621 4.246528 9 H 4.712454 2.066295 4.203025 1.075877 3.126872 10 H 3.163214 4.343834 2.112313 3.419565 1.086619 11 H 1.071699 4.428272 2.084041 4.688544 3.512906 12 H 2.954686 1.070431 3.330526 2.092711 3.432553 13 H 2.060607 4.467621 1.076443 4.218918 2.178309 14 H 3.276467 3.391213 2.116616 2.593829 1.084175 15 H 2.709819 2.733462 2.724080 2.145085 2.182128 16 H 4.007857 3.329824 3.459200 2.132070 2.158243 6 7 8 9 10 6 C 0.000000 7 H 2.791758 0.000000 8 H 3.490099 4.266137 0.000000 9 H 2.206300 4.492754 2.405279 0.000000 10 H 2.174437 3.485707 5.270964 3.862384 0.000000 11 H 4.121621 1.812792 5.252466 5.686754 4.050164 12 H 2.780806 2.528334 1.811528 3.036868 4.445808 13 H 3.538672 3.038109 5.267497 4.925902 2.537188 14 H 2.161518 3.702973 4.109743 2.899737 1.736955 15 H 1.080154 2.124630 3.780921 3.010864 2.689343 16 H 1.083221 3.718598 4.199509 2.375909 2.325372 11 12 13 14 15 11 H 0.000000 12 H 3.626252 0.000000 13 H 2.381144 4.176873 0.000000 14 H 4.132226 3.708078 2.406044 0.000000 15 H 3.744494 2.647739 3.777614 3.034250 0.000000 16 H 5.077302 3.747965 4.305270 2.647761 1.732720 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 1.773148 1.064699 0.339989 2 6 0 -1.812488 1.127435 -0.241361 3 6 0 1.655362 -0.014639 -0.409357 4 6 0 -1.707170 -0.171655 -0.075204 5 6 0 0.636524 -1.130439 -0.297930 6 6 0 -0.568974 -0.869877 0.645590 7 1 0 1.150076 1.262316 1.186456 8 1 0 -2.609070 1.559980 -0.808573 9 1 0 -2.469722 -0.817755 -0.473427 10 1 0 1.165912 -2.023459 0.023016 11 1 0 2.549168 1.780815 0.156934 12 1 0 -1.076782 1.813909 0.123759 13 1 0 2.354685 -0.155260 -1.215522 14 1 0 0.262114 -1.340208 -1.293545 15 1 0 -0.262115 -0.292674 1.505478 16 1 0 -0.922673 -1.820805 1.025064 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4138467 2.4913414 1.9585654 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4262614393 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000492 0.003817 -0.003745 Ang= 0.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723617. 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(RHF) = -231.684384295 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0017 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 -0.000261634 0.003879244 0.006723411 2 6 -0.003602372 -0.002803607 0.001371977 3 6 -0.000443391 -0.003176484 -0.005213918 4 6 0.003043893 0.001654071 0.001349494 5 6 0.002521443 -0.000134992 0.001007949 6 6 -0.000784457 -0.000262631 -0.001173351 7 1 -0.000078732 0.000740924 -0.003217670 8 1 0.000038947 0.001987783 -0.003973636 9 1 -0.002015112 -0.000228086 0.000818332 10 1 0.001084320 0.000708824 0.000480169 11 1 -0.000567189 -0.001237447 0.000379375 12 1 0.002243501 -0.000999725 0.000400866 13 1 -0.000587465 -0.000687100 -0.000107952 14 1 -0.000686914 0.001103607 -0.000142445 15 1 0.000690253 -0.001442377 0.001058955 16 1 -0.000595090 0.000897996 0.000238446 ------------------------------------------------------------------- Cartesian Forces: Max 0.006723411 RMS 0.002024614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004503013 RMS 0.001171333 Search for a local minimum. Step number 17 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -8.11D-04 DEPred=-9.70D-04 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 5.54D-01 DXNew= 1.5813D+00 1.6607D+00 Trust test= 8.36D-01 RLast= 5.54D-01 DXMaxT set to 1.58D+00 ITU= 1 1 0 -1 -1 1 1 1 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.00495 0.00536 0.00602 0.01241 Eigenvalues --- 0.02099 0.02528 0.03326 0.03772 0.04776 Eigenvalues --- 0.05125 0.05331 0.05575 0.09385 0.10061 Eigenvalues --- 0.11812 0.12960 0.13422 0.15173 0.15792 Eigenvalues --- 0.16041 0.16062 0.16359 0.21505 0.21864 Eigenvalues --- 0.22248 0.28275 0.30458 0.30993 0.31088 Eigenvalues --- 0.31198 0.31216 0.31230 0.31238 0.31256 Eigenvalues --- 0.31452 0.31494 0.32013 0.38048 0.46343 Eigenvalues --- 0.62554 0.69343 RFO step: Lambda=-1.99229986D-03 EMin= 6.62755847D-04 Quartic linear search produced a step of 0.06113. Iteration 1 RMS(Cart)= 0.13724804 RMS(Int)= 0.01004848 Iteration 2 RMS(Cart)= 0.01650695 RMS(Int)= 0.00008690 Iteration 3 RMS(Cart)= 0.00014957 RMS(Int)= 0.00004214 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49298 -0.00450 0.00017 -0.00357 -0.00341 2.48957 R2 2.02102 0.00192 -0.00029 0.00057 0.00028 2.02130 R3 2.02522 0.00136 -0.00030 -0.00127 -0.00157 2.02365 R4 2.48291 0.00295 -0.00034 0.00259 0.00225 2.48516 R5 2.02065 0.00356 -0.00075 -0.00307 -0.00382 2.01683 R6 2.02282 0.00176 -0.00023 0.00095 0.00072 2.02354 R7 2.86308 0.00046 -0.00015 -0.00390 -0.00405 2.85903 R8 2.03418 0.00057 -0.00013 -0.00007 -0.00020 2.03398 R9 2.86750 0.00014 -0.00049 -0.01032 -0.01081 2.85669 R10 2.03311 0.00036 0.00005 0.00056 0.00061 2.03372 R11 2.93446 -0.00106 -0.00005 -0.00665 -0.00670 2.92776 R12 2.05341 0.00100 -0.00010 0.00119 0.00109 2.05450 R13 2.04879 0.00105 -0.00028 -0.00205 -0.00233 2.04646 R14 2.04120 0.00133 -0.00031 -0.00212 -0.00243 2.03877 R15 2.04699 0.00067 -0.00005 0.00171 0.00166 2.04866 A1 2.15165 -0.00024 -0.00001 -0.00257 -0.00272 2.14893 A2 2.11102 -0.00019 0.00000 -0.00002 -0.00016 2.11086 A3 2.01926 0.00053 -0.00003 0.00181 0.00163 2.02089 A4 2.12557 -0.00067 0.00046 0.00483 0.00528 2.13086 A5 2.13631 -0.00053 0.00027 0.00445 0.00472 2.14103 A6 2.24057 -0.00067 0.00001 -0.00908 -0.00912 2.23145 A7 2.06494 -0.00020 0.00007 0.00432 0.00434 2.06927 A8 1.97768 0.00088 -0.00006 0.00479 0.00468 1.98235 A9 2.18358 0.00164 -0.00040 -0.00631 -0.00672 2.17686 A10 2.08305 -0.00087 0.00051 0.01060 0.01109 2.09414 A11 2.01655 -0.00077 -0.00010 -0.00425 -0.00437 2.01218 A12 2.02991 0.00051 0.00002 -0.00785 -0.00783 2.02208 A13 1.87481 0.00048 0.00009 0.00898 0.00907 1.88389 A14 1.88303 0.00014 -0.00041 -0.00267 -0.00308 1.87995 A15 1.91415 -0.00080 0.00012 0.00026 0.00040 1.91455 A16 1.89900 -0.00052 0.00030 0.00421 0.00449 1.90350 A17 1.85508 0.00019 -0.00014 -0.00268 -0.00282 1.85227 A18 1.95077 0.00078 -0.00102 -0.02308 -0.02409 1.92667 A19 1.92341 0.00039 -0.00052 -0.00170 -0.00220 1.92121 A20 1.90226 -0.00016 0.00053 0.00870 0.00927 1.91153 A21 1.93139 -0.00045 0.00044 0.01008 0.01041 1.94179 A22 1.89551 -0.00118 0.00075 0.00571 0.00647 1.90198 A23 1.85770 0.00058 -0.00011 0.00171 0.00153 1.85923 A24 4.26188 -0.00120 0.00073 0.00928 0.01001 4.27189 A25 3.06909 0.00173 -0.00484 0.11456 0.10971 3.17880 D1 0.05015 -0.00262 0.00606 -0.04933 -0.04327 0.00687 D2 -3.09315 -0.00185 0.00422 -0.02911 -0.02490 -3.11806 D3 3.13548 -0.00030 0.00011 -0.06647 -0.06636 3.06912 D4 -0.00782 0.00046 -0.00174 -0.04626 -0.04799 -0.05581 D5 3.07778 0.00117 -0.00339 0.07676 0.07340 -3.13201 D6 -0.05916 0.00138 -0.00408 0.06722 0.06312 0.00396 D7 0.00869 -0.00055 0.00146 -0.03780 -0.03631 -0.02762 D8 -3.12825 -0.00035 0.00077 -0.04734 -0.04659 3.10834 D9 0.20392 0.00051 0.00574 0.13165 0.13737 0.34129 D10 -1.94767 0.00082 0.00550 0.12963 0.13514 -1.81253 D11 2.34209 0.00029 0.00582 0.12960 0.13543 2.47752 D12 -2.93604 -0.00022 0.00751 0.11227 0.11976 -2.81627 D13 1.19556 0.00009 0.00727 0.11026 0.11753 1.31309 D14 -0.79786 -0.00044 0.00759 0.11022 0.11782 -0.68004 D15 -1.48906 -0.00121 -0.00831 -0.19096 -0.19932 -1.68838 D16 0.66626 -0.00095 -0.00885 -0.19549 -0.20428 0.46198 D17 2.69884 -0.00012 -0.00897 -0.18932 -0.19826 2.50058 D18 1.64804 -0.00141 -0.00764 -0.18171 -0.18943 1.45861 D19 -2.47983 -0.00115 -0.00818 -0.18624 -0.19439 -2.67422 D20 -0.44724 -0.00032 -0.00830 -0.18007 -0.18838 -0.63562 D21 1.53023 0.00006 -0.00686 -0.12937 -0.13624 1.39398 D22 -0.62058 -0.00068 -0.00578 -0.11804 -0.12378 -0.74436 D23 -2.65372 -0.00043 -0.00632 -0.12916 -0.13551 -2.78923 D24 -2.62194 0.00043 -0.00663 -0.12292 -0.12957 -2.75151 D25 1.51044 -0.00031 -0.00555 -0.11159 -0.11710 1.39334 D26 -0.52271 -0.00006 -0.00610 -0.12271 -0.12883 -0.65154 D27 -0.59956 -0.00007 -0.00656 -0.12361 -0.13019 -0.72974 D28 -2.75037 -0.00081 -0.00549 -0.11228 -0.11772 -2.86809 D29 1.49968 -0.00056 -0.00603 -0.12340 -0.12945 1.37022 Item Value Threshold Converged? Maximum Force 0.004503 0.000450 NO RMS Force 0.001171 0.000300 NO Maximum Displacement 0.555153 0.001800 NO RMS Displacement 0.135641 0.001200 NO Predicted change in Energy=-1.472512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.320158 -1.869448 0.825734 2 6 0 -0.097623 0.149547 -2.087111 3 6 0 -0.414092 -0.917172 1.363932 4 6 0 -0.097270 1.103801 -1.182199 5 6 0 -0.206195 0.578673 1.273398 6 6 0 0.690033 1.066971 0.107769 7 1 0 1.193298 -1.673665 0.239737 8 1 0 -0.663836 0.223431 -2.988770 9 1 0 -0.683553 1.992778 -1.337755 10 1 0 0.207342 0.917184 2.220179 11 1 0 0.108511 -2.901839 1.015829 12 1 0 0.492274 -0.738897 -1.990533 13 1 0 -1.265881 -1.198275 1.958858 14 1 0 -1.181163 1.042269 1.188075 15 1 0 1.559514 0.438613 -0.006816 16 1 0 1.056172 2.061234 0.337249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.568691 0.000000 3 C 1.317426 3.625982 0.000000 4 C 3.611960 1.315092 3.266113 0.000000 5 C 2.543767 3.389537 1.512934 2.513480 0.000000 6 C 3.045463 2.505907 2.594969 1.511695 1.549306 7 H 1.069625 3.225647 2.102332 3.376653 2.846061 8 H 4.460810 1.067260 4.506591 2.088000 4.301361 9 H 4.539264 2.074210 3.979891 1.076199 3.007605 10 H 3.118097 4.385775 2.117594 3.421081 1.087197 11 H 1.070869 4.356797 2.081632 4.573710 3.504189 12 H 3.039594 1.070812 3.479327 2.096784 3.588467 13 H 2.061544 4.421688 1.076336 4.065889 2.179526 14 H 3.295960 3.563405 2.111571 2.607069 1.082942 15 H 2.748871 2.675311 2.759027 2.137507 2.185474 16 H 4.028721 3.295954 3.476587 2.134439 2.160540 6 7 8 9 10 6 C 0.000000 7 H 2.789584 0.000000 8 H 3.483256 4.179854 0.000000 9 H 2.198499 4.410653 2.420088 0.000000 10 H 2.172027 3.406870 5.326668 3.822237 0.000000 11 H 4.112687 1.813144 5.138155 5.488533 4.005641 12 H 2.775454 2.517803 1.805309 3.044789 4.533640 13 H 3.519015 3.037917 5.182927 4.624888 2.591108 14 H 2.160797 3.730108 4.287675 2.744249 1.734599 15 H 1.078871 2.157921 3.725807 3.036145 2.648944 16 H 1.084102 3.738687 4.171133 2.415982 2.361098 11 12 13 14 15 11 H 0.000000 12 H 3.723413 0.000000 13 H 2.383357 4.347394 0.000000 14 H 4.153181 4.009550 2.370932 0.000000 15 H 3.782834 2.541784 3.811317 3.050160 0.000000 16 H 5.098099 3.684737 4.318095 2.601511 1.733387 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 1.694721 1.128646 0.301330 2 6 0 -1.839023 1.094333 -0.195690 3 6 0 1.619799 0.029759 -0.421474 4 6 0 -1.628611 -0.203649 -0.174807 5 6 0 0.698231 -1.153047 -0.219854 6 6 0 -0.559841 -0.889665 0.645152 7 1 0 1.080722 1.307272 1.158765 8 1 0 -2.612812 1.533861 -0.784849 9 1 0 -2.244394 -0.857954 -0.767176 10 1 0 1.280574 -1.960667 0.216751 11 1 0 2.437724 1.872333 0.097284 12 1 0 -1.272347 1.781437 0.398790 13 1 0 2.288726 -0.083118 -1.257115 14 1 0 0.388687 -1.500040 -1.197884 15 1 0 -0.320331 -0.295269 1.513075 16 1 0 -0.938211 -1.836111 1.014413 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2860587 2.5840886 1.9925039 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1912577318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 0.003841 0.005040 -0.016039 Ang= 1.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723663. 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(RHF) = -231.685673833 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0016 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 0.001694422 0.002776684 0.007607849 2 6 0.003327542 0.002037956 -0.001705227 3 6 -0.000452955 -0.002384800 -0.002858717 4 6 0.003839046 0.000864364 -0.001408181 5 6 0.002546096 0.000038026 0.001646280 6 6 -0.003530653 -0.000501910 -0.001077519 7 1 0.000435554 0.000534359 -0.002208188 8 1 -0.004590686 0.001106054 -0.003167775 9 1 -0.002219116 -0.001234443 0.000227102 10 1 0.000972815 -0.000216913 0.000494911 11 1 -0.002146432 -0.002007653 -0.001899430 12 1 0.000800217 -0.001120953 0.002264082 13 1 0.000369398 -0.001023530 0.000888539 14 1 -0.001037904 0.002681924 -0.000955596 15 1 0.001311829 -0.002562492 0.001859652 16 1 -0.001319172 0.001013328 0.000292217 ------------------------------------------------------------------- Cartesian Forces: Max 0.007607849 RMS 0.002196803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005939881 RMS 0.001748444 Search for a local minimum. Step number 18 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -1.29D-03 DEPred=-1.47D-03 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 7.14D-01 DXNew= 2.6595D+00 2.1427D+00 Trust test= 8.76D-01 RLast= 7.14D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.00520 0.00572 0.00592 0.01920 Eigenvalues --- 0.02342 0.02920 0.03333 0.03808 0.04333 Eigenvalues --- 0.05144 0.05355 0.05512 0.09152 0.09898 Eigenvalues --- 0.11651 0.12834 0.13828 0.15194 0.15809 Eigenvalues --- 0.16039 0.16051 0.16342 0.21713 0.21860 Eigenvalues --- 0.22929 0.28188 0.30556 0.30976 0.31082 Eigenvalues --- 0.31201 0.31217 0.31229 0.31238 0.31267 Eigenvalues --- 0.31401 0.31625 0.32380 0.35221 0.47444 Eigenvalues --- 0.62694 0.68591 RFO step: Lambda=-2.37351901D-03 EMin= 5.05846936D-04 Quartic linear search produced a step of 0.27460. Iteration 1 RMS(Cart)= 0.11527968 RMS(Int)= 0.01001668 Iteration 2 RMS(Cart)= 0.01525093 RMS(Int)= 0.00025433 Iteration 3 RMS(Cart)= 0.00019691 RMS(Int)= 0.00019424 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00019424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48957 -0.00238 -0.00094 -0.00479 -0.00573 2.48385 R2 2.02130 0.00166 0.00008 0.00361 0.00368 2.02498 R3 2.02365 0.00202 -0.00043 0.00464 0.00421 2.02786 R4 2.48516 0.00033 0.00062 -0.00003 0.00058 2.48575 R5 2.01683 0.00519 -0.00105 0.01280 0.01175 2.02858 R6 2.02354 0.00158 0.00020 0.00211 0.00230 2.02585 R7 2.85903 0.00219 -0.00111 -0.00101 -0.00212 2.85691 R8 2.03398 0.00047 -0.00006 0.00100 0.00095 2.03493 R9 2.85669 0.00267 -0.00297 0.00373 0.00077 2.85745 R10 2.03372 0.00016 0.00017 0.00216 0.00233 2.03605 R11 2.92776 0.00054 -0.00184 -0.00735 -0.00919 2.91857 R12 2.05450 0.00073 0.00030 0.00319 0.00349 2.05800 R13 2.04646 0.00216 -0.00064 0.00486 0.00422 2.05069 R14 2.03877 0.00235 -0.00067 0.00624 0.00557 2.04434 R15 2.04866 0.00055 0.00046 0.00275 0.00321 2.05187 A1 2.14893 -0.00015 -0.00075 -0.00333 -0.00489 2.14404 A2 2.11086 0.00019 -0.00004 0.00416 0.00329 2.11415 A3 2.02089 0.00021 0.00045 0.00448 0.00411 2.02500 A4 2.13086 -0.00091 0.00145 -0.01413 -0.01268 2.11818 A5 2.14103 -0.00146 0.00130 0.00059 0.00189 2.14292 A6 2.23145 0.00010 -0.00250 -0.01604 -0.01862 2.21283 A7 2.06927 -0.00099 0.00119 0.00076 0.00187 2.07115 A8 1.98235 0.00088 0.00128 0.01506 0.01627 1.99862 A9 2.17686 0.00367 -0.00185 0.01443 0.01223 2.18908 A10 2.09414 -0.00281 0.00305 -0.01346 -0.01077 2.08337 A11 2.01218 -0.00086 -0.00120 -0.00073 -0.00229 2.00988 A12 2.02208 0.00251 -0.00215 -0.01241 -0.01456 2.00753 A13 1.88389 -0.00130 0.00249 0.00070 0.00310 1.88699 A14 1.87995 0.00106 -0.00084 0.02351 0.02263 1.90258 A15 1.91455 -0.00056 0.00011 -0.00192 -0.00183 1.91271 A16 1.90350 -0.00241 0.00123 -0.00967 -0.00836 1.89514 A17 1.85227 0.00062 -0.00077 0.00134 0.00047 1.85274 A18 1.92667 0.00594 -0.00662 0.00475 -0.00199 1.92468 A19 1.92121 -0.00022 -0.00060 0.02134 0.02074 1.94195 A20 1.91153 -0.00226 0.00255 -0.01422 -0.01182 1.89971 A21 1.94179 -0.00252 0.00286 -0.00329 -0.00052 1.94127 A22 1.90198 -0.00289 0.00178 -0.01854 -0.01689 1.88509 A23 1.85923 0.00170 0.00042 0.00928 0.00972 1.86895 A24 4.27189 -0.00237 0.00275 -0.01354 -0.01079 4.26110 A25 3.17880 -0.00113 0.03013 -0.02912 0.00101 3.17981 D1 0.00687 -0.00161 -0.01188 -0.03589 -0.04773 -0.04086 D2 -3.11806 -0.00108 -0.00684 -0.01860 -0.02548 3.13965 D3 3.06912 0.00221 -0.01822 0.04799 0.02981 3.09893 D4 -0.05581 0.00274 -0.01318 0.06528 0.05206 -0.00375 D5 -3.13201 -0.00123 0.02016 -0.04935 -0.02911 3.12207 D6 0.00396 -0.00049 0.01733 0.00588 0.02312 0.02708 D7 -0.02762 -0.00010 -0.00997 -0.02023 -0.03012 -0.05774 D8 3.10834 0.00064 -0.01279 0.03500 0.02212 3.13045 D9 0.34129 0.00070 0.03772 0.11166 0.14944 0.49073 D10 -1.81253 0.00070 0.03711 0.12241 0.15960 -1.65293 D11 2.47752 0.00009 0.03719 0.10878 0.14591 2.62344 D12 -2.81627 0.00018 0.03289 0.09499 0.12789 -2.68839 D13 1.31309 0.00018 0.03227 0.10575 0.13804 1.45113 D14 -0.68004 -0.00043 0.03235 0.09212 0.12436 -0.55568 D15 -1.68838 -0.00137 -0.05473 -0.13840 -0.19309 -1.88147 D16 0.46198 -0.00067 -0.05609 -0.12475 -0.18073 0.28125 D17 2.50058 -0.00007 -0.05444 -0.10944 -0.16387 2.33671 D18 1.45861 -0.00207 -0.05202 -0.19127 -0.24336 1.21525 D19 -2.67422 -0.00137 -0.05338 -0.17762 -0.23100 -2.90521 D20 -0.63562 -0.00077 -0.05173 -0.16231 -0.21413 -0.84975 D21 1.39398 0.00157 -0.03741 -0.04510 -0.08256 1.31143 D22 -0.74436 -0.00056 -0.03399 -0.07335 -0.10733 -0.85168 D23 -2.78923 0.00061 -0.03721 -0.07140 -0.10858 -2.89781 D24 -2.75151 0.00122 -0.03558 -0.05480 -0.09042 -2.84192 D25 1.39334 -0.00091 -0.03216 -0.08306 -0.11518 1.27815 D26 -0.65154 0.00027 -0.03538 -0.08111 -0.11644 -0.76798 D27 -0.72974 0.00029 -0.03575 -0.05973 -0.09554 -0.82529 D28 -2.86809 -0.00184 -0.03233 -0.08798 -0.12031 -2.98840 D29 1.37022 -0.00066 -0.03555 -0.08603 -0.12156 1.24866 Item Value Threshold Converged? Maximum Force 0.005940 0.000450 NO RMS Force 0.001748 0.000300 NO Maximum Displacement 0.410010 0.001800 NO RMS Displacement 0.122576 0.001200 NO Predicted change in Energy=-1.671279D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.294341 -1.859598 0.878799 2 6 0 -0.035377 0.170534 -2.150188 3 6 0 -0.453183 -0.891961 1.361004 4 6 0 -0.141475 1.039388 -1.168295 5 6 0 -0.165355 0.590914 1.299222 6 6 0 0.690133 1.040688 0.094587 7 1 0 1.203312 -1.678779 0.340890 8 1 0 -0.673525 0.220637 -3.011938 9 1 0 -0.900520 1.802454 -1.217668 10 1 0 0.328968 0.878822 2.225921 11 1 0 0.020537 -2.889106 1.007969 12 1 0 0.705532 -0.604169 -2.162175 13 1 0 -1.354992 -1.150383 1.889715 14 1 0 -1.105284 1.132823 1.277432 15 1 0 1.569907 0.420630 -0.014312 16 1 0 1.034670 2.052312 0.286614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.661271 0.000000 3 C 1.314395 3.692144 0.000000 4 C 3.575563 1.315401 3.197597 0.000000 5 C 2.528455 3.477362 1.511813 2.508055 0.000000 6 C 3.030396 2.514468 2.578006 1.512100 1.544442 7 H 1.071574 3.340625 2.098498 3.387407 2.818361 8 H 4.516854 1.073478 4.517637 2.086252 4.356769 9 H 4.385600 2.069114 3.756266 1.077431 2.888431 10 H 3.052029 4.448006 2.120262 3.430424 1.089045 11 H 1.073098 4.397553 2.082698 4.493933 3.497131 12 H 3.315525 1.072032 3.719978 2.099166 3.764032 13 H 2.060397 4.450508 1.076837 3.952107 2.189985 14 H 3.327527 3.717429 2.128842 2.630445 1.085176 15 H 2.761187 2.683552 2.776200 2.154848 2.183003 16 H 4.025147 3.259463 3.469404 2.127462 2.145022 6 7 8 9 10 6 C 0.000000 7 H 2.778403 0.000000 8 H 3.490350 4.286228 0.000000 9 H 2.198290 4.355938 2.402723 0.000000 10 H 2.167770 3.295322 5.373395 3.771345 0.000000 11 H 4.089732 1.819022 5.129510 5.273760 3.971878 12 H 2.792628 2.769099 1.817745 3.043572 4.647198 13 H 3.493682 3.036936 5.135201 4.310641 2.658276 14 H 2.152007 3.756572 4.406494 2.591497 1.738168 15 H 1.081820 2.160574 3.749499 3.075795 2.601637 16 H 1.085801 3.735295 4.141668 2.463789 2.374028 11 12 13 14 15 11 H 0.000000 12 H 3.967363 0.000000 13 H 2.385941 4.578419 0.000000 14 H 4.185211 4.257592 2.377031 0.000000 15 H 3.794727 2.531931 3.827328 3.054909 0.000000 16 H 5.095726 3.627918 4.305540 2.531123 1.743394 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 1.674917 1.171422 0.286313 2 6 0 -1.956479 1.019531 -0.155047 3 6 0 1.602974 0.083123 -0.447215 4 6 0 -1.571230 -0.235962 -0.229869 5 6 0 0.765798 -1.144058 -0.166605 6 6 0 -0.522278 -0.884528 0.645064 7 1 0 1.093720 1.312459 1.175463 8 1 0 -2.696704 1.417546 -0.822884 9 1 0 -1.988599 -0.872178 -0.992687 10 1 0 1.389069 -1.866330 0.358633 11 1 0 2.331943 1.977172 0.020560 12 1 0 -1.584721 1.697463 0.587554 13 1 0 2.216699 0.013149 -1.329271 14 1 0 0.493251 -1.608969 -1.108509 15 1 0 -0.318291 -0.285608 1.522572 16 1 0 -0.898582 -1.841866 0.992716 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3028814 2.5464704 1.9837596 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9665064632 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999780 0.002817 0.001073 -0.020760 Ang= 2.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723520. 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(RHF) = -231.687102679 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0017 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 0.000346644 -0.001393676 0.000213214 2 6 0.001092198 0.004041770 -0.003947177 3 6 -0.002729058 -0.000758104 0.001481086 4 6 0.001064011 -0.003083506 0.000726847 5 6 0.001557020 0.000733220 0.003085076 6 6 -0.001938833 0.004007970 -0.002526366 7 1 0.000448218 -0.000407450 -0.000166214 8 1 -0.000830753 -0.000604819 0.000126401 9 1 0.000405625 -0.000186684 0.000517908 10 1 0.000206658 -0.000077283 -0.000824016 11 1 -0.000120667 -0.000244216 -0.000403294 12 1 0.000456697 -0.001172757 0.001945709 13 1 0.000466962 -0.000434858 0.000255372 14 1 -0.000287291 -0.000051828 -0.000208755 15 1 -0.000700586 -0.000621147 -0.000147057 16 1 0.000563155 0.000253369 -0.000128733 ------------------------------------------------------------------- Cartesian Forces: Max 0.004041770 RMS 0.001482201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005032669 RMS 0.001281721 Search for a local minimum. Step number 19 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -1.43D-03 DEPred=-1.67D-03 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 7.01D-01 DXNew= 3.6036D+00 2.1029D+00 Trust test= 8.55D-01 RLast= 7.01D-01 DXMaxT set to 2.14D+00 ITU= 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.00530 0.00562 0.00619 0.02115 Eigenvalues --- 0.02262 0.02828 0.03384 0.03903 0.04285 Eigenvalues --- 0.05034 0.05394 0.05690 0.09062 0.09564 Eigenvalues --- 0.11496 0.12808 0.13960 0.15389 0.15790 Eigenvalues --- 0.16027 0.16050 0.16331 0.20131 0.21830 Eigenvalues --- 0.22143 0.28230 0.30651 0.30952 0.31096 Eigenvalues --- 0.31160 0.31204 0.31220 0.31238 0.31242 Eigenvalues --- 0.31461 0.31636 0.32432 0.34258 0.44578 Eigenvalues --- 0.62796 0.69221 RFO step: Lambda=-9.64650949D-04 EMin= 7.80799741D-04 Quartic linear search produced a step of 0.21120. Iteration 1 RMS(Cart)= 0.09473916 RMS(Int)= 0.00454760 Iteration 2 RMS(Cart)= 0.00763519 RMS(Int)= 0.00006090 Iteration 3 RMS(Cart)= 0.00003845 RMS(Int)= 0.00005650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48385 0.00202 -0.00121 0.00572 0.00451 2.48836 R2 2.02498 0.00039 0.00078 -0.00122 -0.00044 2.02454 R3 2.02786 0.00022 0.00089 -0.00083 0.00006 2.02792 R4 2.48575 -0.00004 0.00012 -0.00011 0.00002 2.48576 R5 2.02858 0.00036 0.00248 -0.00231 0.00017 2.02875 R6 2.02585 0.00114 0.00049 0.00055 0.00104 2.02689 R7 2.85691 0.00354 -0.00045 0.00985 0.00940 2.86631 R8 2.03493 -0.00016 0.00020 -0.00131 -0.00111 2.03382 R9 2.85745 -0.00068 0.00016 -0.00297 -0.00281 2.85464 R10 2.03605 -0.00044 0.00049 -0.00023 0.00026 2.03631 R11 2.91857 0.00351 -0.00194 0.00703 0.00509 2.92366 R12 2.05800 -0.00063 0.00074 -0.00200 -0.00126 2.05674 R13 2.05069 0.00023 0.00089 -0.00004 0.00085 2.05154 R14 2.04434 -0.00020 0.00118 -0.00101 0.00016 2.04451 R15 2.05187 0.00039 0.00068 0.00150 0.00218 2.05404 A1 2.14404 0.00053 -0.00103 0.00141 0.00020 2.14424 A2 2.11415 -0.00009 0.00070 0.00030 0.00082 2.11497 A3 2.02500 -0.00044 0.00087 -0.00173 -0.00103 2.02397 A4 2.11818 0.00109 -0.00268 0.00617 0.00349 2.12167 A5 2.14292 -0.00206 0.00040 -0.00886 -0.00846 2.13446 A6 2.21283 0.00146 -0.00393 0.00319 -0.00076 2.21207 A7 2.07115 -0.00121 0.00040 -0.00437 -0.00399 2.06716 A8 1.99862 -0.00026 0.00344 0.00134 0.00476 2.00338 A9 2.18908 0.00062 0.00258 0.00361 0.00603 2.19511 A10 2.08337 0.00024 -0.00228 0.00380 0.00137 2.08473 A11 2.00988 -0.00083 -0.00048 -0.00608 -0.00672 2.00316 A12 2.00753 0.00424 -0.00307 0.01410 0.01103 2.01856 A13 1.88699 -0.00089 0.00065 0.00365 0.00429 1.89128 A14 1.90258 -0.00159 0.00478 -0.00795 -0.00315 1.89944 A15 1.91271 -0.00169 -0.00039 -0.00551 -0.00595 1.90677 A16 1.89514 -0.00106 -0.00177 -0.00578 -0.00754 1.88760 A17 1.85274 0.00075 0.00010 0.00052 0.00057 1.85331 A18 1.92468 0.00503 -0.00042 0.01870 0.01826 1.94294 A19 1.94195 -0.00215 0.00438 -0.01582 -0.01139 1.93056 A20 1.89971 -0.00106 -0.00250 0.00540 0.00284 1.90255 A21 1.94127 -0.00141 -0.00011 -0.00777 -0.00785 1.93342 A22 1.88509 -0.00134 -0.00357 -0.00074 -0.00442 1.88067 A23 1.86895 0.00079 0.00205 0.00034 0.00238 1.87133 A24 4.26110 -0.00097 -0.00228 -0.00269 -0.00497 4.25613 A25 3.17981 -0.00099 0.00021 -0.08346 -0.08325 3.09656 D1 -0.04086 0.00004 -0.01008 -0.03425 -0.04432 -0.08518 D2 3.13965 0.00013 -0.00538 -0.03948 -0.04487 3.09478 D3 3.09893 0.00030 0.00630 -0.04425 -0.03795 3.06098 D4 -0.00375 0.00039 0.01100 -0.04948 -0.03849 -0.04224 D5 3.12207 0.00002 -0.00615 0.00485 -0.00125 3.12082 D6 0.02708 -0.00070 0.00488 -0.03142 -0.02658 0.00049 D7 -0.05774 0.00101 -0.00636 0.08831 0.08199 0.02425 D8 3.13045 0.00030 0.00467 0.05204 0.05666 -3.09607 D9 0.49073 -0.00011 0.03156 0.07905 0.11065 0.60138 D10 -1.65293 -0.00016 0.03371 0.07368 0.10738 -1.54555 D11 2.62344 0.00026 0.03082 0.07527 0.10608 2.72951 D12 -2.68839 -0.00021 0.02701 0.08398 0.11101 -2.57737 D13 1.45113 -0.00026 0.02915 0.07861 0.10775 1.55888 D14 -0.55568 0.00015 0.02626 0.08019 0.10644 -0.44924 D15 -1.88147 -0.00076 -0.04078 -0.09236 -0.13307 -2.01454 D16 0.28125 -0.00049 -0.03817 -0.10010 -0.13824 0.14300 D17 2.33671 -0.00144 -0.03461 -0.10569 -0.14030 2.19641 D18 1.21525 -0.00005 -0.05140 -0.05721 -0.10860 1.10665 D19 -2.90521 0.00022 -0.04879 -0.06496 -0.11378 -3.01899 D20 -0.84975 -0.00073 -0.04522 -0.07054 -0.11584 -0.96558 D21 1.31143 -0.00062 -0.01744 -0.10555 -0.12300 1.18842 D22 -0.85168 -0.00046 -0.02267 -0.09315 -0.11581 -0.96749 D23 -2.89781 0.00019 -0.02293 -0.08872 -0.11165 -3.00947 D24 -2.84192 -0.00007 -0.01910 -0.09498 -0.11410 -2.95602 D25 1.27815 0.00009 -0.02433 -0.08258 -0.10690 1.17125 D26 -0.76798 0.00074 -0.02459 -0.07814 -0.10275 -0.87073 D27 -0.82529 -0.00068 -0.02018 -0.10055 -0.12073 -0.94601 D28 -2.98840 -0.00052 -0.02541 -0.08815 -0.11353 -3.10193 D29 1.24866 0.00012 -0.02567 -0.08372 -0.10938 1.13928 Item Value Threshold Converged? Maximum Force 0.005033 0.000450 NO RMS Force 0.001282 0.000300 NO Maximum Displacement 0.304185 0.001800 NO RMS Displacement 0.095267 0.001200 NO Predicted change in Energy=-6.367074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.246026 -1.878312 0.900200 2 6 0 0.032728 0.205578 -2.200199 3 6 0 -0.475869 -0.880310 1.365793 4 6 0 -0.180554 0.989731 -1.165832 5 6 0 -0.118730 0.593320 1.327000 6 6 0 0.670496 1.058675 0.080326 7 1 0 1.160468 -1.732395 0.361427 8 1 0 -0.628705 0.198420 -3.045778 9 1 0 -1.038672 1.641487 -1.163190 10 1 0 0.452083 0.831466 2.222558 11 1 0 -0.059346 -2.897516 1.040131 12 1 0 0.848538 -0.489967 -2.233463 13 1 0 -1.405319 -1.106468 1.859037 14 1 0 -1.032229 1.176923 1.386260 15 1 0 1.573292 0.475185 -0.042230 16 1 0 0.973481 2.089390 0.245534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.741733 0.000000 3 C 1.316783 3.762197 0.000000 4 C 3.560356 1.315409 3.161233 0.000000 5 C 2.534595 3.551677 1.516787 2.524911 0.000000 6 C 3.078679 2.517005 2.593501 1.510613 1.547135 7 H 1.071342 3.404330 2.100572 3.397181 2.824470 8 H 4.544086 1.073569 4.544115 2.088351 4.420091 9 H 4.277501 2.070053 3.615517 1.077570 2.854118 10 H 3.022249 4.486466 2.127280 3.450575 1.088378 11 H 1.073131 4.487472 2.085346 4.471204 3.503107 12 H 3.479995 1.072582 3.855005 2.094844 3.845258 13 H 2.059624 4.501871 1.076250 3.878651 2.197193 14 H 3.347334 3.865272 2.131235 2.696954 1.085626 15 H 2.861601 2.665118 2.831777 2.145511 2.179836 16 H 4.086617 3.227286 3.489229 2.129085 2.144928 6 7 8 9 10 6 C 0.000000 7 H 2.847659 0.000000 8 H 3.492920 4.305605 0.000000 9 H 2.192546 4.306246 2.407208 0.000000 10 H 2.165292 3.246383 5.415184 3.787054 0.000000 11 H 4.135861 1.818267 5.157872 5.139674 3.945251 12 H 2.789912 2.893853 1.820983 3.041404 4.664706 13 H 3.487215 3.036097 5.134499 4.101163 2.708815 14 H 2.149120 3.784486 4.556672 2.591439 1.738367 15 H 1.081906 2.281835 3.734527 3.072323 2.552119 16 H 1.086953 3.828111 4.120134 2.496774 2.400594 11 12 13 14 15 11 H 0.000000 12 H 4.163768 0.000000 13 H 2.385394 4.712589 0.000000 14 H 4.203256 4.406608 2.361480 0.000000 15 H 3.900273 2.501657 3.871507 3.053155 0.000000 16 H 5.154353 3.579681 4.298324 2.481275 1.745921 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 1.676788 1.207651 0.274565 2 6 0 -2.037956 0.975392 -0.109229 3 6 0 1.607158 0.106317 -0.443858 4 6 0 -1.532907 -0.225484 -0.291223 5 6 0 0.812712 -1.143115 -0.114590 6 6 0 -0.533187 -0.909103 0.611648 7 1 0 1.096524 1.360297 1.162127 8 1 0 -2.732455 1.404503 -0.806427 9 1 0 -1.820259 -0.794985 -1.159702 10 1 0 1.437768 -1.797404 0.490206 11 1 0 2.326410 2.014227 -0.006569 12 1 0 -1.752914 1.597866 0.716429 13 1 0 2.189420 0.045816 -1.346977 14 1 0 0.611142 -1.682808 -1.034745 15 1 0 -0.385724 -0.337585 1.518369 16 1 0 -0.925560 -1.879869 0.903408 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2942877 2.4983729 1.9492920 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1626560687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.003306 0.004529 -0.009655 Ang= -1.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723365. 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(RHF) = -231.687373036 A.U. after 12 cycles NFock= 12 Conv=0.80D-08 -V/T= 2.0018 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 -0.001274955 0.001696481 0.000560976 2 6 -0.002381793 -0.001113013 0.000906075 3 6 0.000269891 -0.001512730 -0.000196899 4 6 -0.000122120 0.000577056 0.000724224 5 6 -0.001503005 0.000972690 0.000114540 6 6 -0.000577241 -0.000711490 -0.001408913 7 1 0.001980284 0.000267322 0.001050262 8 1 0.000355831 0.000420152 -0.000268515 9 1 0.000601260 0.000433165 -0.000487577 10 1 0.000098737 -0.000295595 -0.000760293 11 1 -0.001130165 -0.000121221 -0.001783075 12 1 0.002197165 0.000850009 -0.000264559 13 1 0.001014867 -0.000088539 0.002116303 14 1 -0.000181011 -0.000239849 0.000015147 15 1 0.000380567 -0.000832282 0.000022382 16 1 0.000271688 -0.000302155 -0.000340079 ------------------------------------------------------------------- Cartesian Forces: Max 0.002381793 RMS 0.000974857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002116626 RMS 0.000799627 Search for a local minimum. Step number 20 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 20 DE= -2.70D-04 DEPred=-6.37D-04 R= 4.25D-01 Trust test= 4.25D-01 RLast= 5.53D-01 DXMaxT set to 2.14D+00 ITU= 0 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00075 0.00525 0.00593 0.01586 0.01932 Eigenvalues --- 0.02387 0.02727 0.03297 0.04043 0.04334 Eigenvalues --- 0.05014 0.05484 0.05587 0.09194 0.09535 Eigenvalues --- 0.11388 0.12901 0.13936 0.15169 0.15679 Eigenvalues --- 0.15906 0.16046 0.16127 0.18099 0.21804 Eigenvalues --- 0.22008 0.28196 0.30327 0.31001 0.31099 Eigenvalues --- 0.31126 0.31207 0.31225 0.31239 0.31284 Eigenvalues --- 0.31584 0.31618 0.32381 0.34016 0.42643 Eigenvalues --- 0.62674 0.68504 RFO step: Lambda=-9.31606969D-04 EMin= 7.48597098D-04 Quartic linear search produced a step of -0.32071. Iteration 1 RMS(Cart)= 0.06421727 RMS(Int)= 0.00237840 Iteration 2 RMS(Cart)= 0.00317074 RMS(Int)= 0.00006882 Iteration 3 RMS(Cart)= 0.00000399 RMS(Int)= 0.00006876 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48836 -0.00157 -0.00145 -0.00032 -0.00177 2.48659 R2 2.02454 0.00120 0.00014 0.00128 0.00142 2.02597 R3 2.02792 0.00020 -0.00002 0.00004 0.00002 2.02795 R4 2.48576 -0.00036 -0.00001 0.00338 0.00337 2.48914 R5 2.02875 -0.00001 -0.00006 -0.00056 -0.00061 2.02814 R6 2.02689 0.00113 -0.00033 0.00274 0.00241 2.02930 R7 2.86631 -0.00039 -0.00301 0.00875 0.00573 2.87205 R8 2.03382 0.00011 0.00036 -0.00137 -0.00101 2.03280 R9 2.85464 -0.00092 0.00090 -0.00667 -0.00577 2.84888 R10 2.03631 -0.00022 -0.00008 -0.00178 -0.00186 2.03445 R11 2.92366 0.00107 -0.00163 0.00722 0.00559 2.92925 R12 2.05674 -0.00064 0.00040 -0.00334 -0.00294 2.05380 R13 2.05154 0.00002 -0.00027 0.00092 0.00064 2.05218 R14 2.04451 0.00076 -0.00005 0.00132 0.00127 2.04577 R15 2.05404 -0.00026 -0.00070 0.00190 0.00120 2.05525 A1 2.14424 -0.00022 -0.00006 -0.00258 -0.00267 2.14157 A2 2.11497 0.00011 -0.00026 0.00280 0.00251 2.11749 A3 2.02397 0.00011 0.00033 -0.00027 0.00004 2.02400 A4 2.12167 0.00047 -0.00112 0.00953 0.00841 2.13007 A5 2.13446 -0.00089 0.00271 -0.00954 -0.00682 2.12764 A6 2.21207 -0.00167 0.00024 -0.01214 -0.01206 2.20001 A7 2.06716 0.00093 0.00128 0.00182 0.00293 2.07009 A8 2.00338 0.00074 -0.00153 0.00927 0.00757 2.01096 A9 2.19511 -0.00145 -0.00193 -0.00016 -0.00233 2.19278 A10 2.08473 0.00059 -0.00044 0.00787 0.00719 2.09192 A11 2.00316 0.00086 0.00216 -0.00683 -0.00491 1.99825 A12 2.01856 -0.00072 -0.00354 0.00162 -0.00192 2.01664 A13 1.89128 0.00016 -0.00138 0.00652 0.00513 1.89641 A14 1.89944 0.00018 0.00101 -0.00062 0.00038 1.89981 A15 1.90677 -0.00037 0.00191 -0.00865 -0.00672 1.90005 A16 1.88760 0.00072 0.00242 0.00018 0.00260 1.89020 A17 1.85331 0.00009 -0.00018 0.00091 0.00073 1.85404 A18 1.94294 0.00212 -0.00586 0.02352 0.01764 1.96058 A19 1.93056 -0.00057 0.00365 -0.01499 -0.01130 1.91926 A20 1.90255 -0.00079 -0.00091 0.00510 0.00412 1.90667 A21 1.93342 -0.00069 0.00252 -0.01061 -0.00806 1.92536 A22 1.88067 -0.00045 0.00142 -0.00220 -0.00087 1.87980 A23 1.87133 0.00030 -0.00076 -0.00113 -0.00190 1.86943 A24 4.25613 -0.00042 0.00159 -0.00001 0.00158 4.25771 A25 3.09656 0.00111 0.02670 0.04044 0.06714 3.16370 D1 -0.08518 0.00159 0.01422 0.05885 0.07309 -0.01209 D2 3.09478 0.00165 0.01439 0.09409 0.10846 -3.07995 D3 3.06098 0.00180 0.01217 0.07422 0.08641 -3.13579 D4 -0.04224 0.00185 0.01235 0.10945 0.12178 0.07954 D5 3.12082 0.00026 0.00040 0.03078 0.03126 -3.13111 D6 0.00049 -0.00031 0.00853 -0.02292 -0.01447 -0.01397 D7 0.02425 -0.00086 -0.02630 -0.00965 -0.03588 -0.01162 D8 -3.09607 -0.00143 -0.01817 -0.06336 -0.08160 3.10551 D9 0.60138 -0.00068 -0.03549 0.06619 0.03070 0.63208 D10 -1.54555 0.00019 -0.03444 0.07128 0.03687 -1.50868 D11 2.72951 -0.00010 -0.03402 0.06707 0.03306 2.76257 D12 -2.57737 -0.00073 -0.03560 0.03193 -0.00369 -2.58106 D13 1.55888 0.00014 -0.03456 0.03703 0.00248 1.56136 D14 -0.44924 -0.00015 -0.03414 0.03282 -0.00133 -0.45057 D15 -2.01454 -0.00063 0.04268 -0.12698 -0.08422 -2.09876 D16 0.14300 -0.00041 0.04434 -0.13469 -0.09031 0.05269 D17 2.19641 -0.00085 0.04500 -0.14177 -0.09675 2.09966 D18 1.10665 -0.00008 0.03483 -0.07532 -0.04051 1.06614 D19 -3.01899 0.00013 0.03649 -0.08303 -0.04660 -3.06559 D20 -0.96558 -0.00031 0.03715 -0.09011 -0.05304 -1.01862 D21 1.18842 0.00052 0.03945 -0.09356 -0.05413 1.13430 D22 -0.96749 0.00024 0.03714 -0.08338 -0.04624 -1.01373 D23 -3.00947 0.00052 0.03581 -0.07486 -0.03904 -3.04851 D24 -2.95602 -0.00007 0.03659 -0.09062 -0.05404 -3.01006 D25 1.17125 -0.00036 0.03428 -0.08045 -0.04615 1.12510 D26 -0.87073 -0.00008 0.03295 -0.07193 -0.03895 -0.90968 D27 -0.94601 0.00023 0.03872 -0.09400 -0.05531 -1.00132 D28 -3.10193 -0.00006 0.03641 -0.08383 -0.04742 3.13384 D29 1.13928 0.00022 0.03508 -0.07530 -0.04022 1.09906 Item Value Threshold Converged? Maximum Force 0.002117 0.000450 NO RMS Force 0.000800 0.000300 NO Maximum Displacement 0.208800 0.001800 NO RMS Displacement 0.064006 0.001200 NO Predicted change in Energy=-6.345181D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215729 -1.875965 0.914002 2 6 0 0.058298 0.213001 -2.228223 3 6 0 -0.490565 -0.873351 1.390836 4 6 0 -0.210638 0.945198 -1.166828 5 6 0 -0.101987 0.595290 1.346583 6 6 0 0.647462 1.050198 0.068235 7 1 0 1.159338 -1.738410 0.424035 8 1 0 -0.591002 0.188369 -3.082423 9 1 0 -1.099194 1.552708 -1.145896 10 1 0 0.514570 0.818057 2.213428 11 1 0 -0.135338 -2.887780 0.981970 12 1 0 0.951233 -0.379475 -2.297577 13 1 0 -1.400803 -1.090851 1.921233 14 1 0 -0.998978 1.198819 1.448965 15 1 0 1.554092 0.472973 -0.061400 16 1 0 0.945472 2.086423 0.210638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.776525 0.000000 3 C 1.315849 3.818246 0.000000 4 C 3.531374 1.317194 3.150734 0.000000 5 C 2.528867 3.598760 1.519821 2.539975 0.000000 6 C 3.076384 2.514305 2.597002 1.507561 1.550093 7 H 1.072095 3.471998 2.098860 3.407262 2.808592 8 H 4.569869 1.073246 4.598629 2.094510 4.474462 9 H 4.210463 2.075098 3.562471 1.076586 2.850179 10 H 3.005922 4.505834 2.132560 3.459511 1.086824 11 H 1.073144 4.467402 2.085973 4.394852 3.502261 12 H 3.618658 1.073857 3.990876 2.093632 3.916547 13 H 2.060120 4.587700 1.075714 3.885628 2.204590 14 H 3.349029 3.951124 2.134421 2.743752 1.085966 15 H 2.874044 2.645771 2.846436 2.135238 2.177148 16 H 4.089959 3.200755 3.495044 2.129883 2.147328 6 7 8 9 10 6 C 0.000000 7 H 2.857437 0.000000 8 H 3.493306 4.367084 0.000000 9 H 2.185735 4.289185 2.422770 0.000000 10 H 2.161805 3.186405 5.446543 3.798553 0.000000 11 H 4.117688 1.818936 5.117579 5.017446 3.958800 12 H 2.780882 3.049129 1.821240 3.043673 4.687635 13 H 3.494722 3.035664 5.227691 4.060376 2.719919 14 H 2.153896 3.786308 4.660572 2.620798 1.737875 15 H 1.082577 2.298193 3.716048 3.062987 2.524783 16 H 1.087590 3.836747 4.099709 2.511115 2.409480 11 12 13 14 15 11 H 0.000000 12 H 4.269387 0.000000 13 H 2.390099 4.882262 0.000000 14 H 4.202887 4.508981 2.372149 0.000000 15 H 3.903518 2.467913 3.886873 3.053886 0.000000 16 H 5.148379 3.517361 4.304209 2.470259 1.745751 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 1.652077 1.237804 0.268141 2 6 0 -2.094240 0.928615 -0.094703 3 6 0 1.623251 0.127488 -0.437424 4 6 0 -1.505638 -0.226398 -0.328141 5 6 0 0.853802 -1.135376 -0.086740 6 6 0 -0.524219 -0.913006 0.587351 7 1 0 1.105628 1.357246 1.182753 8 1 0 -2.793128 1.361318 -0.784759 9 1 0 -1.731993 -0.770958 -1.228838 10 1 0 1.469830 -1.747715 0.566513 11 1 0 2.219518 2.089470 -0.054835 12 1 0 -1.917703 1.483449 0.807607 13 1 0 2.241815 0.058568 -1.314800 14 1 0 0.701010 -1.715871 -0.991728 15 1 0 -0.408478 -0.342325 1.499984 16 1 0 -0.916700 -1.887942 0.867193 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3316723 2.4669361 1.9324084 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8315325651 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.000865 0.003553 -0.010905 Ang= -1.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723324. 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(RHF) = -231.687361235 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0019 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 -0.001245976 0.000495721 -0.001238488 2 6 0.000989210 0.002866139 0.001385355 3 6 0.003417250 0.000310362 0.002639611 4 6 -0.000415625 0.001706035 -0.001718962 5 6 -0.001783519 0.000590055 0.000270230 6 6 0.002186112 -0.002961109 0.000323781 7 1 -0.000320453 0.000315025 -0.002162214 8 1 -0.000546045 0.000301796 0.000390604 9 1 -0.001740085 -0.001499211 -0.000463297 10 1 0.000437057 0.000272763 0.000158859 11 1 0.001016039 -0.000424092 0.002142761 12 1 -0.000259067 -0.001320725 0.000928173 13 1 -0.001951255 0.000704131 -0.002473047 14 1 -0.000094434 -0.000593213 -0.000322045 15 1 0.000679481 -0.000326887 0.000513594 16 1 -0.000368691 -0.000436791 -0.000374915 ------------------------------------------------------------------- Cartesian Forces: Max 0.003417250 RMS 0.001356604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003168224 RMS 0.000890466 Search for a local minimum. Step number 21 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 DE= 1.18D-05 DEPred=-6.35D-04 R=-1.86D-02 Trust test=-1.86D-02 RLast= 3.30D-01 DXMaxT set to 1.07D+00 ITU= -1 0 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 0 1 0 ITU= 0 Eigenvalues --- 0.00090 0.00510 0.00628 0.01931 0.02265 Eigenvalues --- 0.02595 0.03292 0.03467 0.04045 0.04244 Eigenvalues --- 0.04954 0.05417 0.05549 0.09330 0.09514 Eigenvalues --- 0.11349 0.12914 0.13921 0.15274 0.15700 Eigenvalues --- 0.15836 0.16038 0.16196 0.17956 0.21584 Eigenvalues --- 0.21932 0.28210 0.30333 0.30940 0.31099 Eigenvalues --- 0.31121 0.31204 0.31212 0.31239 0.31246 Eigenvalues --- 0.31483 0.31683 0.32341 0.33966 0.42565 Eigenvalues --- 0.62638 0.68711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-1.89433741D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.49536 0.50464 Iteration 1 RMS(Cart)= 0.04483032 RMS(Int)= 0.00105209 Iteration 2 RMS(Cart)= 0.00153201 RMS(Int)= 0.00006295 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00006295 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48659 -0.00013 0.00089 -0.00302 -0.00213 2.48447 R2 2.02597 0.00075 -0.00072 0.00271 0.00200 2.02796 R3 2.02795 0.00020 -0.00001 -0.00006 -0.00007 2.02788 R4 2.48914 -0.00317 -0.00170 -0.00118 -0.00288 2.48625 R5 2.02814 0.00001 0.00031 -0.00110 -0.00080 2.02734 R6 2.02930 0.00045 -0.00122 0.00240 0.00118 2.03048 R7 2.87205 -0.00162 -0.00289 -0.00352 -0.00642 2.86563 R8 2.03280 0.00029 0.00051 -0.00017 0.00035 2.03315 R9 2.84888 0.00055 0.00291 -0.00131 0.00160 2.85048 R10 2.03445 0.00058 0.00094 0.00182 0.00276 2.03721 R11 2.92925 -0.00105 -0.00282 0.00048 -0.00234 2.92691 R12 2.05380 0.00043 0.00148 -0.00192 -0.00044 2.05336 R13 2.05218 -0.00028 -0.00032 -0.00096 -0.00129 2.05089 R14 2.04577 0.00068 -0.00064 0.00208 0.00144 2.04722 R15 2.05525 -0.00057 -0.00061 -0.00196 -0.00256 2.05268 A1 2.14157 -0.00004 0.00135 -0.00450 -0.00316 2.13841 A2 2.11749 0.00001 -0.00127 0.00414 0.00287 2.12035 A3 2.02400 0.00004 -0.00002 0.00043 0.00041 2.02441 A4 2.13007 -0.00071 -0.00424 -0.00492 -0.00916 2.12091 A5 2.12764 -0.00001 0.00344 0.00114 0.00458 2.13222 A6 2.20001 -0.00010 0.00609 -0.01485 -0.00903 2.19098 A7 2.07009 0.00068 -0.00148 0.01021 0.00846 2.07855 A8 2.01096 -0.00053 -0.00382 0.00663 0.00253 2.01349 A9 2.19278 -0.00169 0.00118 -0.00991 -0.00865 2.18413 A10 2.09192 -0.00051 -0.00363 0.00046 -0.00309 2.08884 A11 1.99825 0.00221 0.00248 0.00940 0.01196 2.01021 A12 2.01664 -0.00136 0.00097 -0.01808 -0.01713 1.99951 A13 1.89641 0.00054 -0.00259 0.00422 0.00156 1.89797 A14 1.89981 0.00024 -0.00019 0.00550 0.00535 1.90516 A15 1.90005 -0.00008 0.00339 -0.00409 -0.00076 1.89929 A16 1.89020 0.00074 -0.00131 0.01072 0.00943 1.89963 A17 1.85404 0.00002 -0.00037 0.00339 0.00300 1.85704 A18 1.96058 -0.00075 -0.00890 0.00208 -0.00683 1.95375 A19 1.91926 0.00103 0.00570 0.00465 0.01034 1.92959 A20 1.90667 -0.00043 -0.00208 -0.00432 -0.00638 1.90029 A21 1.92536 0.00003 0.00407 -0.00171 0.00235 1.92771 A22 1.87980 0.00018 0.00044 0.00065 0.00110 1.88090 A23 1.86943 -0.00006 0.00096 -0.00168 -0.00070 1.86873 A24 4.25771 -0.00072 -0.00080 -0.00378 -0.00458 4.25314 A25 3.16370 -0.00074 -0.03388 -0.00027 -0.03415 3.12955 D1 -0.01209 -0.00128 -0.03688 0.02511 -0.01173 -0.02383 D2 -3.07995 -0.00226 -0.05473 -0.00957 -0.06434 3.13890 D3 -3.13579 -0.00159 -0.04360 0.02012 -0.02344 3.12395 D4 0.07954 -0.00257 -0.06145 -0.01455 -0.07605 0.00349 D5 -3.13111 -0.00011 -0.01577 0.00428 -0.01150 3.14058 D6 -0.01397 0.00051 0.00730 0.00194 0.00924 -0.00473 D7 -0.01162 0.00064 0.01810 0.00455 0.02265 0.01103 D8 3.10551 0.00125 0.04118 0.00221 0.04339 -3.13428 D9 0.63208 -0.00099 -0.01549 -0.07935 -0.09481 0.53728 D10 -1.50868 -0.00035 -0.01861 -0.06450 -0.08308 -1.59176 D11 2.76257 -0.00079 -0.01668 -0.07371 -0.09037 2.67220 D12 -2.58106 0.00001 0.00186 -0.04553 -0.04369 -2.62475 D13 1.56136 0.00064 -0.00125 -0.03068 -0.03197 1.52939 D14 -0.45057 0.00021 0.00067 -0.03990 -0.03926 -0.48983 D15 -2.09876 -0.00022 0.04250 -0.04976 -0.00727 -2.10603 D16 0.05269 0.00005 0.04557 -0.04711 -0.00153 0.05116 D17 2.09966 0.00032 0.04882 -0.04900 -0.00018 2.09948 D18 1.06614 -0.00078 0.02044 -0.04744 -0.02701 1.03913 D19 -3.06559 -0.00051 0.02352 -0.04479 -0.02127 -3.08686 D20 -1.01862 -0.00024 0.02677 -0.04668 -0.01992 -1.03854 D21 1.13430 0.00085 0.02731 0.03702 0.06432 1.19862 D22 -1.01373 0.00003 0.02334 0.03079 0.05410 -0.95963 D23 -3.04851 -0.00002 0.01970 0.03335 0.05303 -2.99548 D24 -3.01006 0.00054 0.02727 0.02653 0.05381 -2.95625 D25 1.12510 -0.00029 0.02329 0.02029 0.04359 1.16869 D26 -0.90968 -0.00034 0.01966 0.02286 0.04252 -0.86716 D27 -1.00132 0.00091 0.02791 0.03408 0.06201 -0.93931 D28 3.13384 0.00008 0.02393 0.02785 0.05179 -3.09756 D29 1.09906 0.00004 0.02030 0.03041 0.05072 1.14978 Item Value Threshold Converged? Maximum Force 0.003168 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.178134 0.001800 NO RMS Displacement 0.044604 0.001200 NO Predicted change in Energy=-4.780254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221649 -1.847572 0.881147 2 6 0 0.060088 0.206733 -2.214420 3 6 0 -0.480843 -0.868976 1.407788 4 6 0 -0.199000 0.949590 -1.159899 5 6 0 -0.123116 0.603480 1.349019 6 6 0 0.657138 1.026339 0.079633 7 1 0 1.126298 -1.676549 0.329771 8 1 0 -0.591484 0.195927 -3.066647 9 1 0 -1.082220 1.567585 -1.146223 10 1 0 0.469624 0.854042 2.224555 11 1 0 -0.084962 -2.871586 0.975730 12 1 0 0.924878 -0.428701 -2.268030 13 1 0 -1.381328 -1.103294 1.947950 14 1 0 -1.031556 1.193604 1.414855 15 1 0 1.548572 0.421632 -0.035701 16 1 0 0.983951 2.052953 0.218048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.718711 0.000000 3 C 1.314723 3.817086 0.000000 4 C 3.488113 1.315667 3.159056 0.000000 5 C 2.519012 3.590135 1.516426 2.533815 0.000000 6 C 3.015202 2.508167 2.578995 1.508410 1.548853 7 H 1.073151 3.340129 2.096949 3.297293 2.792567 8 H 4.519087 1.072825 4.600742 2.087520 4.459100 9 H 4.180144 2.073121 3.580706 1.078045 2.841762 10 H 3.027368 4.504579 2.130561 3.451190 1.086594 11 H 1.073108 4.435555 2.086586 4.378961 3.495266 12 H 3.524918 1.074481 3.959991 2.095410 3.904706 13 H 2.064353 4.595561 1.075897 3.907807 2.203382 14 H 3.332284 3.916278 2.134847 2.716992 1.085285 15 H 2.783994 2.647372 2.804970 2.143961 2.178315 16 H 4.029256 3.190447 3.478329 2.124975 2.146081 6 7 8 9 10 6 C 0.000000 7 H 2.754684 0.000000 8 H 3.485357 4.241767 0.000000 9 H 2.195686 4.192913 2.410456 0.000000 10 H 2.159986 3.228827 5.436532 3.778824 0.000000 11 H 4.067864 1.820035 5.099707 5.020304 3.968304 12 H 2.774950 2.888990 1.824089 3.045004 4.694253 13 H 3.490170 3.038966 5.240039 4.098410 2.708081 14 H 2.159278 3.751202 4.612253 2.588735 1.739097 15 H 1.083340 2.171233 3.717178 3.076935 2.541627 16 H 1.086233 3.733890 4.088981 2.523070 2.393322 11 12 13 14 15 11 H 0.000000 12 H 4.184429 0.000000 13 H 2.398465 4.852644 0.000000 14 H 4.196979 4.474723 2.383751 0.000000 15 H 3.812704 2.468877 3.852867 3.058939 0.000000 16 H 5.095855 3.513215 4.306855 2.496616 1.744819 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 1.591905 1.254673 0.260017 2 6 0 -2.091711 0.901924 -0.107880 3 6 0 1.633793 0.134489 -0.426954 4 6 0 -1.499441 -0.253810 -0.318769 5 6 0 0.867117 -1.131366 -0.096244 6 6 0 -0.493819 -0.895328 0.604530 7 1 0 0.974446 1.375580 1.129372 8 1 0 -2.799316 1.305195 -0.806178 9 1 0 -1.728510 -0.816381 -1.209400 10 1 0 1.485498 -1.757760 0.540875 11 1 0 2.175649 2.108927 -0.024680 12 1 0 -1.888503 1.498474 0.762376 13 1 0 2.271003 0.074728 -1.291792 14 1 0 0.698530 -1.694296 -1.008676 15 1 0 -0.360937 -0.296407 1.497425 16 1 0 -0.874925 -1.861542 0.922479 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3639579 2.5033515 1.9573420 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5772933737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.005053 0.000656 -0.006769 Ang= 0.97 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723449. 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(RHF) = -231.687729943 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 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 0.000440255 -0.001650828 -0.000080247 2 6 -0.001001161 0.000352331 0.000025832 3 6 -0.000066738 0.000850163 -0.000384218 4 6 0.000820014 -0.000179320 -0.000316729 5 6 0.000397399 -0.000113887 -0.000621852 6 6 -0.000325286 0.001047708 0.000836947 7 1 -0.000786334 -0.000836024 0.000102938 8 1 0.000078337 -0.000132886 -0.000712134 9 1 0.000511678 -0.000651968 0.000070214 10 1 0.000093220 0.000055798 0.000706713 11 1 -0.000023908 -0.000171790 0.000362588 12 1 -0.000004544 0.000492224 0.000202237 13 1 0.000248265 -0.000116004 0.000517078 14 1 -0.000172622 -0.000058397 -0.000583745 15 1 -0.000527158 0.000569060 -0.000116355 16 1 0.000318582 0.000543819 -0.000009266 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650828 RMS 0.000528945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005399177 RMS 0.001162032 Search for a local minimum. Step number 22 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 20 22 DE= -3.57D-04 DEPred=-4.78D-04 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 1.8018D+00 8.0661D-01 Trust test= 7.47D-01 RLast= 2.69D-01 DXMaxT set to 1.07D+00 ITU= 1 -1 0 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 0 1 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00091 0.00453 0.00742 0.01932 0.02357 Eigenvalues --- 0.02579 0.03298 0.03470 0.04195 0.04328 Eigenvalues --- 0.04921 0.05473 0.05588 0.09260 0.09383 Eigenvalues --- 0.11433 0.12838 0.13845 0.15207 0.15749 Eigenvalues --- 0.15787 0.16023 0.16188 0.18047 0.21244 Eigenvalues --- 0.21917 0.28680 0.30308 0.31073 0.31092 Eigenvalues --- 0.31113 0.31207 0.31233 0.31238 0.31273 Eigenvalues --- 0.31572 0.31654 0.32440 0.34089 0.52296 Eigenvalues --- 0.65918 0.75491 RFO step: Lambda=-1.33478128D-04 EMin= 9.06736439D-04 Quartic linear search produced a step of -0.19498. Iteration 1 RMS(Cart)= 0.01700879 RMS(Int)= 0.00010790 Iteration 2 RMS(Cart)= 0.00015462 RMS(Int)= 0.00000634 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48447 0.00163 0.00076 -0.00061 0.00015 2.48461 R2 2.02796 -0.00085 -0.00067 -0.00044 -0.00111 2.02685 R3 2.02788 0.00020 0.00001 0.00064 0.00065 2.02853 R4 2.48625 -0.00020 -0.00010 -0.00068 -0.00077 2.48548 R5 2.02734 0.00052 0.00027 0.00094 0.00122 2.02856 R6 2.03048 -0.00030 -0.00070 0.00025 -0.00045 2.03003 R7 2.86563 0.00193 0.00013 0.00150 0.00163 2.86726 R8 2.03315 0.00008 0.00013 0.00013 0.00026 2.03341 R9 2.85048 0.00038 0.00081 -0.00074 0.00007 2.85055 R10 2.03721 -0.00079 -0.00017 -0.00111 -0.00129 2.03593 R11 2.92691 0.00051 -0.00063 -0.00058 -0.00121 2.92570 R12 2.05336 0.00063 0.00066 0.00062 0.00128 2.05464 R13 2.05089 0.00008 0.00013 0.00044 0.00056 2.05145 R14 2.04722 -0.00074 -0.00053 0.00053 0.00001 2.04722 R15 2.05268 0.00061 0.00027 0.00097 0.00123 2.05392 A1 2.13841 0.00110 0.00114 0.00103 0.00216 2.14057 A2 2.12035 -0.00071 -0.00105 -0.00087 -0.00192 2.11843 A3 2.02441 -0.00039 -0.00009 -0.00017 -0.00026 2.02415 A4 2.12091 0.00084 0.00015 0.00323 0.00337 2.12429 A5 2.13222 -0.00075 0.00044 -0.00248 -0.00205 2.13018 A6 2.19098 0.00471 0.00411 0.00325 0.00736 2.19833 A7 2.07855 -0.00240 -0.00222 -0.00113 -0.00336 2.07519 A8 2.01349 -0.00231 -0.00197 -0.00226 -0.00424 2.00924 A9 2.18413 0.00095 0.00214 -0.00090 0.00126 2.18539 A10 2.08884 -0.00050 -0.00080 0.00018 -0.00061 2.08823 A11 2.01021 -0.00045 -0.00138 0.00070 -0.00066 2.00955 A12 1.99951 0.00540 0.00371 0.00541 0.00913 2.00864 A13 1.89797 -0.00174 -0.00130 -0.00014 -0.00142 1.89654 A14 1.90516 -0.00169 -0.00112 -0.00096 -0.00207 1.90309 A15 1.89929 -0.00121 0.00146 -0.00274 -0.00128 1.89801 A16 1.89963 -0.00184 -0.00235 -0.00283 -0.00518 1.89445 A17 1.85704 0.00079 -0.00073 0.00099 0.00025 1.85729 A18 1.95375 0.00093 -0.00211 0.00514 0.00303 1.95678 A19 1.92959 -0.00045 0.00019 0.00109 0.00127 1.93087 A20 1.90029 -0.00027 0.00044 -0.00245 -0.00201 1.89829 A21 1.92771 0.00017 0.00111 -0.00064 0.00047 1.92818 A22 1.88090 -0.00044 -0.00004 -0.00254 -0.00258 1.87832 A23 1.86873 0.00002 0.00051 -0.00103 -0.00052 1.86821 A24 4.25314 0.00009 0.00058 0.00074 0.00133 4.25447 A25 3.12955 0.00022 -0.00643 0.01510 0.00867 3.13821 D1 -0.02383 -0.00045 -0.01196 -0.00104 -0.01300 -0.03683 D2 3.13890 0.00000 -0.00860 0.00714 -0.00146 3.13743 D3 3.12395 -0.00049 -0.01228 0.00337 -0.00891 3.11504 D4 0.00349 -0.00004 -0.00892 0.01154 0.00263 0.00612 D5 3.14058 0.00013 -0.00385 0.00940 0.00555 -3.13705 D6 -0.00473 0.00004 0.00102 0.00248 0.00349 -0.00124 D7 0.01103 -0.00009 0.00258 -0.00569 -0.00311 0.00792 D8 -3.13428 -0.00018 0.00745 -0.01262 -0.00517 -3.13945 D9 0.53728 0.00033 0.01250 -0.00970 0.00280 0.54008 D10 -1.59176 -0.00050 0.00901 -0.00975 -0.00075 -1.59251 D11 2.67220 0.00043 0.01117 -0.01033 0.00085 2.67305 D12 -2.62475 -0.00011 0.00924 -0.01759 -0.00835 -2.63310 D13 1.52939 -0.00094 0.00575 -0.01764 -0.01190 1.51749 D14 -0.48983 -0.00002 0.00791 -0.01822 -0.01030 -0.50013 D15 -2.10603 -0.00052 0.01784 -0.02186 -0.00402 -2.11005 D16 0.05116 0.00003 0.01791 -0.01819 -0.00028 0.05089 D17 2.09948 -0.00037 0.01890 -0.02027 -0.00137 2.09811 D18 1.03913 -0.00044 0.01316 -0.01521 -0.00204 1.03709 D19 -3.08686 0.00011 0.01323 -0.01154 0.00170 -3.08516 D20 -1.03854 -0.00028 0.01422 -0.01362 0.00060 -1.03794 D21 1.19862 -0.00004 -0.00199 -0.01226 -0.01424 1.18438 D22 -0.95963 -0.00025 -0.00153 -0.01690 -0.01843 -0.97806 D23 -2.99548 -0.00011 -0.00273 -0.01385 -0.01657 -3.01206 D24 -2.95625 0.00050 0.00004 -0.01079 -0.01076 -2.96700 D25 1.16869 0.00030 0.00050 -0.01543 -0.01494 1.15375 D26 -0.86716 0.00044 -0.00070 -0.01238 -0.01309 -0.88025 D27 -0.93931 -0.00020 -0.00131 -0.01263 -0.01393 -0.95324 D28 -3.09756 -0.00041 -0.00085 -0.01727 -0.01812 -3.11568 D29 1.14978 -0.00027 -0.00205 -0.01422 -0.01626 1.13351 Item Value Threshold Converged? Maximum Force 0.005399 0.000450 NO RMS Force 0.001162 0.000300 NO Maximum Displacement 0.046513 0.001800 NO RMS Displacement 0.017024 0.001200 NO Predicted change in Energy=-8.939061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210806 -1.859229 0.885268 2 6 0 0.068106 0.212301 -2.219902 3 6 0 -0.479151 -0.871252 1.411158 4 6 0 -0.200933 0.947011 -1.162677 5 6 0 -0.116982 0.600829 1.348082 6 6 0 0.654055 1.033251 0.077070 7 1 0 1.106858 -1.701163 0.317377 8 1 0 -0.579732 0.196379 -3.075699 9 1 0 -1.091951 1.552455 -1.147180 10 1 0 0.481145 0.849720 2.221267 11 1 0 -0.102164 -2.880136 0.995256 12 1 0 0.944162 -0.406888 -2.275860 13 1 0 -1.372117 -1.098593 1.966838 14 1 0 -1.024580 1.192177 1.419234 15 1 0 1.555055 0.442993 -0.038804 16 1 0 0.965110 2.065348 0.216148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.735463 0.000000 3 C 1.314800 3.828600 0.000000 4 C 3.498370 1.315259 3.163560 0.000000 5 C 2.524585 3.593845 1.517290 2.535902 0.000000 6 C 3.035803 2.508660 2.586712 1.508448 1.548212 7 H 1.072565 3.343372 2.097745 3.303590 2.803446 8 H 4.532078 1.073469 4.613223 2.089639 4.466268 9 H 4.179427 2.071830 3.577005 1.077365 2.842971 10 H 3.032553 4.505651 2.130772 3.453372 1.087270 11 H 1.073451 4.464236 2.085835 4.394711 3.498831 12 H 3.555255 1.074244 3.979391 2.093672 3.908258 13 H 2.062525 4.617519 1.076036 3.917912 2.201422 14 H 3.335022 3.923956 2.134314 2.721170 1.085582 15 H 2.821550 2.649797 2.822698 2.144905 2.178090 16 H 4.052037 3.189473 3.483900 2.124027 2.144065 6 7 8 9 10 6 C 0.000000 7 H 2.782050 0.000000 8 H 3.487483 4.237713 0.000000 9 H 2.194743 4.191147 2.412570 0.000000 10 H 2.158973 3.243967 5.441522 3.783504 0.000000 11 H 4.090175 1.819679 5.125006 5.021709 3.969279 12 H 2.773886 2.902843 1.823712 3.042811 4.692292 13 H 3.495906 3.037949 5.266119 4.099226 2.700969 14 H 2.155105 3.758794 4.625356 2.592454 1.740041 15 H 1.083343 2.219268 3.720331 3.076694 2.535080 16 H 1.086886 3.770536 4.088500 2.520560 2.394260 11 12 13 14 15 11 H 0.000000 12 H 4.232252 0.000000 13 H 2.393877 4.883042 0.000000 14 H 4.196944 4.481816 2.380814 0.000000 15 H 3.854717 2.469799 3.868776 3.056414 0.000000 16 H 5.118973 3.510340 4.305586 2.483689 1.745013 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 1.605385 1.255817 0.257152 2 6 0 -2.096213 0.906301 -0.102982 3 6 0 1.639309 0.129646 -0.420555 4 6 0 -1.500533 -0.245077 -0.325245 5 6 0 0.863619 -1.132074 -0.091110 6 6 0 -0.503674 -0.901072 0.597444 7 1 0 0.978324 1.395569 1.116023 8 1 0 -2.801613 1.320173 -0.798293 9 1 0 -1.721268 -0.794273 -1.225453 10 1 0 1.476667 -1.759713 0.551072 11 1 0 2.205187 2.098744 -0.029221 12 1 0 -1.903594 1.486658 0.780241 13 1 0 2.288346 0.056684 -1.275705 14 1 0 0.699435 -1.695469 -1.004410 15 1 0 -0.378887 -0.317462 1.501580 16 1 0 -0.889956 -1.872158 0.895939 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3618283 2.4896216 1.9455100 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3245965772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001111 0.000874 0.001590 Ang= -0.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723393. 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(RHF) = -231.687854997 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0018 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 0.000009520 -0.001240684 -0.000537170 2 6 -0.000373710 0.000344244 -0.000825378 3 6 0.000277251 0.001106794 0.000414047 4 6 0.000471750 -0.000132170 0.000068450 5 6 -0.000329457 0.000095206 -0.000598950 6 6 0.000291586 0.000668196 0.000661484 7 1 -0.000170352 -0.000383979 -0.000003035 8 1 0.000074378 -0.000095707 -0.000025753 9 1 0.000031523 -0.000396843 0.000159420 10 1 -0.000231804 -0.000084367 0.000369895 11 1 0.000032566 0.000044225 0.000190472 12 1 0.000069135 0.000092891 0.000187154 13 1 0.000148152 -0.000004560 0.000419411 14 1 -0.000157208 -0.000254726 -0.000185500 15 1 -0.000470750 0.000123268 -0.000282285 16 1 0.000327420 0.000118211 -0.000012263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001240684 RMS 0.000391354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002526029 RMS 0.000570483 Search for a local minimum. Step number 23 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 21 20 22 23 DE= -1.25D-04 DEPred=-8.94D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 5.61D-02 DXNew= 1.8018D+00 1.6820D-01 Trust test= 1.40D+00 RLast= 5.61D-02 DXMaxT set to 1.07D+00 ITU= 1 1 -1 0 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 0 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.00243 0.00791 0.01956 0.02357 Eigenvalues --- 0.02635 0.03296 0.03480 0.04267 0.04325 Eigenvalues --- 0.04928 0.05468 0.05597 0.09340 0.09549 Eigenvalues --- 0.11473 0.12997 0.13782 0.15059 0.15666 Eigenvalues --- 0.15796 0.16036 0.16198 0.18059 0.21266 Eigenvalues --- 0.21968 0.26507 0.30407 0.30928 0.31110 Eigenvalues --- 0.31139 0.31207 0.31238 0.31247 0.31301 Eigenvalues --- 0.31480 0.31691 0.32442 0.34233 0.40996 Eigenvalues --- 0.62047 0.67163 RFO step: Lambda=-2.79565899D-04 EMin= 9.21817858D-04 Quartic linear search produced a step of 0.73432. Iteration 1 RMS(Cart)= 0.07846236 RMS(Int)= 0.00331848 Iteration 2 RMS(Cart)= 0.00453853 RMS(Int)= 0.00001576 Iteration 3 RMS(Cart)= 0.00000833 RMS(Int)= 0.00001454 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48461 0.00126 0.00011 0.00126 0.00137 2.48598 R2 2.02685 -0.00020 -0.00081 -0.00133 -0.00214 2.02471 R3 2.02853 -0.00003 0.00048 0.00028 0.00076 2.02928 R4 2.48548 0.00030 -0.00057 0.00062 0.00006 2.48554 R5 2.02856 -0.00002 0.00089 0.00057 0.00147 2.03003 R6 2.03003 -0.00001 -0.00033 -0.00040 -0.00073 2.02930 R7 2.86726 0.00041 0.00120 -0.00133 -0.00014 2.86713 R8 2.03341 0.00009 0.00019 0.00039 0.00058 2.03399 R9 2.85055 0.00021 0.00005 0.00091 0.00096 2.85152 R10 2.03593 -0.00025 -0.00094 -0.00095 -0.00190 2.03403 R11 2.92570 0.00047 -0.00089 -0.00172 -0.00261 2.92309 R12 2.05464 0.00015 0.00094 0.00042 0.00136 2.05600 R13 2.05145 -0.00002 0.00041 0.00054 0.00095 2.05241 R14 2.04722 -0.00043 0.00000 0.00055 0.00056 2.04778 R15 2.05392 0.00020 0.00091 0.00145 0.00235 2.05627 A1 2.14057 0.00055 0.00159 0.00118 0.00275 2.14332 A2 2.11843 -0.00037 -0.00141 -0.00112 -0.00255 2.11588 A3 2.02415 -0.00019 -0.00019 -0.00010 -0.00030 2.02385 A4 2.12429 0.00031 0.00248 0.00074 0.00321 2.12750 A5 2.13018 -0.00038 -0.00150 -0.00063 -0.00213 2.12805 A6 2.19833 0.00231 0.00540 0.00524 0.01062 2.20896 A7 2.07519 -0.00109 -0.00247 -0.00070 -0.00319 2.07200 A8 2.00924 -0.00122 -0.00312 -0.00455 -0.00769 2.00156 A9 2.18539 0.00055 0.00093 0.00112 0.00203 2.18742 A10 2.08823 -0.00025 -0.00045 -0.00311 -0.00357 2.08466 A11 2.00955 -0.00030 -0.00049 0.00193 0.00142 2.01097 A12 2.00864 0.00253 0.00670 0.00534 0.01205 2.02068 A13 1.89654 -0.00097 -0.00105 -0.00316 -0.00421 1.89234 A14 1.90309 -0.00093 -0.00152 -0.00020 -0.00172 1.90137 A15 1.89801 -0.00052 -0.00094 -0.00315 -0.00410 1.89391 A16 1.89445 -0.00056 -0.00381 0.00020 -0.00362 1.89083 A17 1.85729 0.00032 0.00019 0.00068 0.00084 1.85813 A18 1.95678 0.00045 0.00223 0.00847 0.01068 1.96746 A19 1.93087 -0.00043 0.00094 0.00143 0.00232 1.93318 A20 1.89829 -0.00004 -0.00147 -0.00438 -0.00582 1.89247 A21 1.92818 0.00026 0.00035 0.00032 0.00061 1.92879 A22 1.87832 -0.00027 -0.00189 -0.00458 -0.00645 1.87187 A23 1.86821 0.00001 -0.00038 -0.00204 -0.00242 1.86579 A24 4.25447 -0.00007 0.00097 0.00011 0.00108 4.25555 A25 3.13821 0.00000 0.00636 0.00919 0.01555 3.15376 D1 -0.03683 -0.00012 -0.00955 -0.00502 -0.01458 -0.05140 D2 3.13743 0.00000 -0.00108 -0.00464 -0.00571 3.13173 D3 3.11504 -0.00021 -0.00654 0.00010 -0.00645 3.10859 D4 0.00612 -0.00009 0.00193 0.00048 0.00242 0.00854 D5 -3.13705 -0.00001 0.00408 0.01531 0.01937 -3.11768 D6 -0.00124 -0.00004 0.00257 0.00378 0.00635 0.00512 D7 0.00792 -0.00001 -0.00229 0.00612 0.00383 0.01174 D8 -3.13945 -0.00004 -0.00380 -0.00541 -0.00919 3.13454 D9 0.54008 -0.00017 0.00206 -0.11186 -0.10981 0.43027 D10 -1.59251 -0.00050 -0.00055 -0.10903 -0.10958 -1.70209 D11 2.67305 0.00015 0.00063 -0.10800 -0.10738 2.56567 D12 -2.63310 -0.00028 -0.00613 -0.11218 -0.11831 -2.75141 D13 1.51749 -0.00061 -0.00874 -0.10935 -0.11808 1.39941 D14 -0.50013 0.00004 -0.00756 -0.10832 -0.11588 -0.61601 D15 -2.11005 -0.00041 -0.00295 -0.05875 -0.06173 -2.17177 D16 0.05089 -0.00007 -0.00020 -0.05113 -0.05133 -0.00044 D17 2.09811 -0.00033 -0.00101 -0.05540 -0.05641 2.04170 D18 1.03709 -0.00038 -0.00150 -0.04766 -0.04918 0.98791 D19 -3.08516 -0.00004 0.00125 -0.04005 -0.03878 -3.12394 D20 -1.03794 -0.00030 0.00044 -0.04432 -0.04387 -1.08180 D21 1.18438 0.00002 -0.01046 -0.00517 -0.01562 1.16875 D22 -0.97806 0.00007 -0.01353 -0.01339 -0.02693 -1.00499 D23 -3.01206 0.00006 -0.01217 -0.00848 -0.02066 -3.03272 D24 -2.96700 0.00011 -0.00790 -0.00801 -0.01590 -2.98290 D25 1.15375 0.00016 -0.01097 -0.01622 -0.02721 1.12654 D26 -0.88025 0.00016 -0.00961 -0.01132 -0.02094 -0.90119 D27 -0.95324 -0.00009 -0.01023 -0.00878 -0.01899 -0.97223 D28 -3.11568 -0.00004 -0.01330 -0.01699 -0.03029 3.13722 D29 1.13351 -0.00005 -0.01194 -0.01209 -0.02403 1.10948 Item Value Threshold Converged? Maximum Force 0.002526 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.288530 0.001800 NO RMS Displacement 0.078906 0.001200 NO Predicted change in Energy=-1.699367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.151283 -1.861673 0.854040 2 6 0 0.120300 0.219647 -2.236713 3 6 0 -0.464333 -0.867455 1.456656 4 6 0 -0.201586 0.909847 -1.164333 5 6 0 -0.112115 0.605146 1.360014 6 6 0 0.643154 1.033531 0.079880 7 1 0 0.966639 -1.713253 0.174975 8 1 0 -0.514821 0.186915 -3.102479 9 1 0 -1.128824 1.456128 -1.145328 10 1 0 0.493514 0.871232 2.223804 11 1 0 -0.153358 -2.879933 1.007324 12 1 0 1.037919 -0.334417 -2.301231 13 1 0 -1.282247 -1.091379 2.119522 14 1 0 -1.023822 1.191086 1.431058 15 1 0 1.564031 0.471791 -0.023595 16 1 0 0.921954 2.077992 0.203982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.726339 0.000000 3 C 1.315523 3.894170 0.000000 4 C 3.446690 1.315289 3.177645 0.000000 5 C 2.531913 3.624785 1.517218 2.544244 0.000000 6 C 3.037016 2.510455 2.595340 1.508957 1.546831 7 H 1.071430 3.204470 2.098991 3.168462 2.818333 8 H 4.504936 1.074245 4.679739 2.092165 4.500104 9 H 4.079700 2.068893 3.551184 1.076362 2.834538 10 H 3.076060 4.523280 2.128149 3.458920 1.087989 11 H 1.073851 4.495115 2.085348 4.368164 3.503123 12 H 3.615850 1.073860 4.081987 2.092153 3.950959 13 H 2.061506 4.760537 1.076344 3.994551 2.196420 14 H 3.321620 3.962985 2.133371 2.737010 1.086086 15 H 2.865511 2.654397 2.845872 2.147226 2.177526 16 H 4.066629 3.170660 3.488072 2.121130 2.138921 6 7 8 9 10 6 C 0.000000 7 H 2.767400 0.000000 8 H 3.490713 4.067808 0.000000 9 H 2.195366 4.022330 2.412124 0.000000 10 H 2.155259 3.331832 5.463911 3.784856 0.000000 11 H 4.099974 1.818885 5.140690 4.938306 3.996186 12 H 2.774313 2.835113 1.823400 3.039234 4.714437 13 H 3.518885 3.037347 5.430679 4.143981 2.648782 14 H 2.151584 3.738297 4.671231 2.592110 1.741569 15 H 1.083638 2.273923 3.725897 3.078745 2.521182 16 H 1.088131 3.791619 4.071017 2.532398 2.391551 11 12 13 14 15 11 H 0.000000 12 H 4.341121 0.000000 13 H 2.389623 5.049676 0.000000 14 H 4.184549 4.528567 2.398002 0.000000 15 H 3.904648 2.472730 3.890726 3.054567 0.000000 16 H 5.136407 3.479836 4.309607 2.465433 1.744688 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 1.547884 1.303621 0.234056 2 6 0 -2.138029 0.859977 -0.086621 3 6 0 1.678963 0.142794 -0.370840 4 6 0 -1.475036 -0.243816 -0.355069 5 6 0 0.896137 -1.123154 -0.076712 6 6 0 -0.493714 -0.919403 0.570966 7 1 0 0.813867 1.482679 0.993741 8 1 0 -2.841391 1.282513 -0.779980 9 1 0 -1.633653 -0.740533 -1.296700 10 1 0 1.493986 -1.752544 0.579158 11 1 0 2.170694 2.139453 -0.024105 12 1 0 -2.015499 1.384349 0.842462 13 1 0 2.433131 0.038318 -1.131650 14 1 0 0.764442 -1.678859 -1.000525 15 1 0 -0.402515 -0.370435 1.500799 16 1 0 -0.880298 -1.905053 0.822118 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3941427 2.4811880 1.9258393 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1423875989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.002163 0.006507 -0.010787 Ang= -1.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723418. 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(RHF) = -231.688178483 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0018 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 -0.001044908 -0.000323286 -0.000580712 2 6 0.000311768 0.001032920 -0.001467499 3 6 0.001137440 0.000765587 0.000779160 4 6 0.000191086 -0.000481526 -0.000002605 5 6 -0.000739912 -0.000325041 -0.001334440 6 6 0.001075384 0.001045393 0.000749233 7 1 0.000331349 0.000081599 -0.000150812 8 1 0.000023707 -0.000299385 0.000878003 9 1 -0.000596223 -0.000014336 0.000616568 10 1 -0.000730884 -0.000110315 0.000222615 11 1 0.000090456 0.000277378 0.000145166 12 1 0.000335385 -0.000496191 0.000102903 13 1 0.000093436 0.000153637 0.000418815 14 1 -0.000290799 -0.000455687 0.000280080 15 1 -0.000518628 -0.000356439 -0.000514238 16 1 0.000331344 -0.000494310 -0.000142235 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467499 RMS 0.000599859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001028970 RMS 0.000363843 Search for a local minimum. Step number 24 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 20 22 23 24 DE= -3.23D-04 DEPred=-1.70D-04 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 1.8018D+00 9.4312D-01 Trust test= 1.90D+00 RLast= 3.14D-01 DXMaxT set to 1.07D+00 ITU= 1 1 1 -1 0 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 ITU= 0 1 0 0 Eigenvalues --- 0.00002 0.00094 0.00860 0.01975 0.02400 Eigenvalues --- 0.02842 0.03374 0.03534 0.04281 0.04463 Eigenvalues --- 0.04927 0.05463 0.05703 0.09428 0.09559 Eigenvalues --- 0.11539 0.13035 0.13733 0.15111 0.15657 Eigenvalues --- 0.15978 0.16188 0.16459 0.18018 0.21965 Eigenvalues --- 0.22012 0.26708 0.30508 0.30830 0.31107 Eigenvalues --- 0.31139 0.31208 0.31245 0.31253 0.31298 Eigenvalues --- 0.31453 0.31671 0.32383 0.35473 0.57716 Eigenvalues --- 0.65826 1.27946 Eigenvalue 1 is 2.10D-05 Eigenvector: D12 D13 D14 D9 D10 1 -0.37148 -0.36769 -0.36289 -0.35376 -0.34997 D11 D15 D17 D16 D18 1 -0.34517 -0.20664 -0.19032 -0.17446 -0.16712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-1.17580132D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.71693 -2.71693 Maximum step size ( 1.071) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.36426667 RMS(Int)= 0.89792862 Iteration 2 RMS(Cart)= 0.34566727 RMS(Int)= 0.80955505 Iteration 3 RMS(Cart)= 0.21295733 RMS(Int)= 0.72545392 Iteration 4 RMS(Cart)= 0.14602075 RMS(Int)= 0.64907133 Iteration 5 RMS(Cart)= 0.13691532 RMS(Int)= 0.57635072 Iteration 6 RMS(Cart)= 0.13572111 RMS(Int)= 0.50714454 Iteration 7 RMS(Cart)= 0.13577793 RMS(Int)= 0.44292321 Iteration 8 RMS(Cart)= 0.09482298 RMS(Int)= 0.38363190 Iteration 9 RMS(Cart)= 0.09013510 RMS(Int)= 0.32471041 Iteration 10 RMS(Cart)= 0.09110014 RMS(Int)= 0.26576340 Iteration 11 RMS(Cart)= 0.09194397 RMS(Int)= 0.20683608 Iteration 12 RMS(Cart)= 0.09268358 RMS(Int)= 0.14794797 Iteration 13 RMS(Cart)= 0.09325661 RMS(Int)= 0.08917531 Iteration 14 RMS(Cart)= 0.09364167 RMS(Int)= 0.03117551 Iteration 15 RMS(Cart)= 0.04729511 RMS(Int)= 0.00761708 Iteration 16 RMS(Cart)= 0.00187650 RMS(Int)= 0.00746489 Iteration 17 RMS(Cart)= 0.00000213 RMS(Int)= 0.00746489 Iteration 18 RMS(Cart)= 0.00000001 RMS(Int)= 0.00746489 Iteration 1 RMS(Cart)= 0.36160462 RMS(Int)= 0.80855066 Iteration 2 RMS(Cart)= 0.32251708 RMS(Int)= 0.72007253 Iteration 3 RMS(Cart)= 0.19560581 RMS(Int)= 0.63784726 Iteration 4 RMS(Cart)= 0.14120454 RMS(Int)= 0.56274251 Iteration 5 RMS(Cart)= 0.13707542 RMS(Int)= 0.49148758 Iteration 6 RMS(Cart)= 0.13586206 RMS(Int)= 0.42480890 Iteration 7 RMS(Cart)= 0.10982433 RMS(Int)= 0.36424874 Iteration 8 RMS(Cart)= 0.09010024 RMS(Int)= 0.30536894 Iteration 9 RMS(Cart)= 0.09137326 RMS(Int)= 0.24642291 Iteration 10 RMS(Cart)= 0.09232017 RMS(Int)= 0.18749271 Iteration 11 RMS(Cart)= 0.09320101 RMS(Int)= 0.12860603 Iteration 12 RMS(Cart)= 0.09393528 RMS(Int)= 0.06986983 Iteration 13 RMS(Cart)= 0.09447363 RMS(Int)= 0.01342552 Iteration 14 RMS(Cart)= 0.01790188 RMS(Int)= 0.00619497 Iteration 15 RMS(Cart)= 0.00028599 RMS(Int)= 0.00619109 Iteration 16 RMS(Cart)= 0.00000014 RMS(Int)= 0.00619109 ITry= 2 IFail=0 DXMaxC= 5.80D+00 DCOld= 5.73D+00 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.35858285 RMS(Int)= 0.71909419 Iteration 2 RMS(Cart)= 0.29692780 RMS(Int)= 0.63086761 Iteration 3 RMS(Cart)= 0.17698662 RMS(Int)= 0.55055866 Iteration 4 RMS(Cart)= 0.14046645 RMS(Int)= 0.47685349 Iteration 5 RMS(Cart)= 0.13739760 RMS(Int)= 0.40769599 Iteration 6 RMS(Cart)= 0.13173781 RMS(Int)= 0.34493362 Iteration 7 RMS(Cart)= 0.09063315 RMS(Int)= 0.28601444 Iteration 8 RMS(Cart)= 0.09172918 RMS(Int)= 0.22707663 Iteration 9 RMS(Cart)= 0.09274472 RMS(Int)= 0.16814560 Iteration 10 RMS(Cart)= 0.09373419 RMS(Int)= 0.10926605 Iteration 11 RMS(Cart)= 0.09462358 RMS(Int)= 0.05061221 Iteration 12 RMS(Cart)= 0.08064275 RMS(Int)= 0.00657270 Iteration 13 RMS(Cart)= 0.00528955 RMS(Int)= 0.00503189 Iteration 14 RMS(Cart)= 0.00001250 RMS(Int)= 0.00503188 Iteration 15 RMS(Cart)= 0.00000002 RMS(Int)= 0.00503188 ITry= 3 IFail=0 DXMaxC= 5.72D+00 DCOld= 5.73D+00 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.35215460 RMS(Int)= 0.62917626 Iteration 2 RMS(Cart)= 0.27189626 RMS(Int)= 0.54176061 Iteration 3 RMS(Cart)= 0.16234656 RMS(Int)= 0.46349832 Iteration 4 RMS(Cart)= 0.14040249 RMS(Int)= 0.39163406 Iteration 5 RMS(Cart)= 0.13779312 RMS(Int)= 0.32584309 Iteration 6 RMS(Cart)= 0.09549135 RMS(Int)= 0.26638150 Iteration 7 RMS(Cart)= 0.09188698 RMS(Int)= 0.20749984 Iteration 8 RMS(Cart)= 0.09324520 RMS(Int)= 0.14857650 Iteration 9 RMS(Cart)= 0.09429274 RMS(Int)= 0.08971423 Iteration 10 RMS(Cart)= 0.09530464 RMS(Int)= 0.03128739 Iteration 11 RMS(Cart)= 0.05005932 RMS(Int)= 0.00430674 Iteration 12 RMS(Cart)= 0.00204761 RMS(Int)= 0.00398904 Iteration 13 RMS(Cart)= 0.00000217 RMS(Int)= 0.00398904 Iteration 14 RMS(Cart)= 0.00000000 RMS(Int)= 0.00398904 ITry= 4 IFail=0 DXMaxC= 5.48D+00 DCOld= 5.72D+00 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.33930517 RMS(Int)= 0.53866349 Iteration 2 RMS(Cart)= 0.25018386 RMS(Int)= 0.45294824 Iteration 3 RMS(Cart)= 0.15144479 RMS(Int)= 0.37682387 Iteration 4 RMS(Cart)= 0.14049674 RMS(Int)= 0.30778290 Iteration 5 RMS(Cart)= 0.11143207 RMS(Int)= 0.24663681 Iteration 6 RMS(Cart)= 0.09231951 RMS(Int)= 0.18776032 Iteration 7 RMS(Cart)= 0.09387380 RMS(Int)= 0.12885418 Iteration 8 RMS(Cart)= 0.09490229 RMS(Int)= 0.07002958 Iteration 9 RMS(Cart)= 0.09597273 RMS(Int)= 0.01271698 Iteration 10 RMS(Cart)= 0.01947435 RMS(Int)= 0.00307392 Iteration 11 RMS(Cart)= 0.00032308 RMS(Int)= 0.00306429 Iteration 12 RMS(Cart)= 0.00000011 RMS(Int)= 0.00306429 ITry= 5 IFail=0 DXMaxC= 5.10D+00 DCOld= 5.48D+00 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.32405982 RMS(Int)= 0.44833678 Iteration 2 RMS(Cart)= 0.22339319 RMS(Int)= 0.36485383 Iteration 3 RMS(Cart)= 0.14729828 RMS(Int)= 0.29131271 Iteration 4 RMS(Cart)= 0.13506517 RMS(Int)= 0.22708759 Iteration 5 RMS(Cart)= 0.09325560 RMS(Int)= 0.16809719 Iteration 6 RMS(Cart)= 0.09470096 RMS(Int)= 0.10922517 Iteration 7 RMS(Cart)= 0.09562466 RMS(Int)= 0.05048642 Iteration 8 RMS(Cart)= 0.08203970 RMS(Int)= 0.00506261 Iteration 9 RMS(Cart)= 0.00598807 RMS(Int)= 0.00225931 Iteration 10 RMS(Cart)= 0.00001507 RMS(Int)= 0.00225929 Iteration 11 RMS(Cart)= 0.00000001 RMS(Int)= 0.00225929 ITry= 6 IFail=0 DXMaxC= 4.58D+00 DCOld= 5.10D+00 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.30529078 RMS(Int)= 0.35842455 Iteration 2 RMS(Cart)= 0.19703175 RMS(Int)= 0.27764854 Iteration 3 RMS(Cart)= 0.14611220 RMS(Int)= 0.20831672 Iteration 4 RMS(Cart)= 0.09841746 RMS(Int)= 0.14854212 Iteration 5 RMS(Cart)= 0.09554885 RMS(Int)= 0.08972995 Iteration 6 RMS(Cart)= 0.09659099 RMS(Int)= 0.03123700 Iteration 7 RMS(Cart)= 0.05112229 RMS(Int)= 0.00237913 Iteration 8 RMS(Cart)= 0.00237819 RMS(Int)= 0.00157562 Iteration 9 RMS(Cart)= 0.00000275 RMS(Int)= 0.00157562 Iteration 10 RMS(Cart)= 0.00000000 RMS(Int)= 0.00157562 ITry= 7 IFail=0 DXMaxC= 3.93D+00 DCOld= 4.58D+00 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.28120911 RMS(Int)= 0.26932772 Iteration 2 RMS(Cart)= 0.17603136 RMS(Int)= 0.19219359 Iteration 3 RMS(Cart)= 0.11781329 RMS(Int)= 0.12930399 Iteration 4 RMS(Cart)= 0.09671494 RMS(Int)= 0.07045184 Iteration 5 RMS(Cart)= 0.09790401 RMS(Int)= 0.01310114 Iteration 6 RMS(Cart)= 0.02087467 RMS(Int)= 0.00105788 Iteration 7 RMS(Cart)= 0.00040279 RMS(Int)= 0.00101482 Iteration 8 RMS(Cart)= 0.00000015 RMS(Int)= 0.00101482 ITry= 8 IFail=0 DXMaxC= 3.17D+00 DCOld= 3.93D+00 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.25017532 RMS(Int)= 0.18114893 Iteration 2 RMS(Cart)= 0.15636986 RMS(Int)= 0.11053239 Iteration 3 RMS(Cart)= 0.09802811 RMS(Int)= 0.05120237 Iteration 4 RMS(Cart)= 0.08534260 RMS(Int)= 0.00514694 Iteration 5 RMS(Cart)= 0.00699653 RMS(Int)= 0.00057842 Iteration 6 RMS(Cart)= 0.00002054 RMS(Int)= 0.00057831 Iteration 7 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057831 ITry= 9 IFail=0 DXMaxC= 2.34D+00 DCOld= 3.17D+00 DXMaxT= 1.07D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48598 -0.00005 0.00287 0.01521 0.00591 2.49189 R2 2.02471 0.00036 -0.00451 -0.04239 -0.01299 2.01172 R3 2.02928 -0.00027 0.00159 0.01711 0.00501 2.03429 R4 2.48554 0.00044 0.00012 -0.00634 -0.00115 2.48438 R5 2.03003 -0.00071 0.00308 0.02781 0.00864 2.03867 R6 2.02930 0.00054 -0.00153 -0.00725 -0.00298 2.02632 R7 2.86713 -0.00103 -0.00028 -0.01040 -0.00236 2.86476 R8 2.03399 0.00015 0.00122 0.01322 0.00387 2.03786 R9 2.85152 -0.00023 0.00202 0.01153 0.00433 2.85585 R10 2.03403 0.00052 -0.00399 -0.03790 -0.01157 2.02246 R11 2.92309 0.00036 -0.00548 -0.05973 -0.01743 2.90566 R12 2.05600 -0.00026 0.00286 0.02655 0.00817 2.06417 R13 2.05241 0.00002 0.00200 0.02073 0.00615 2.05855 R14 2.04778 -0.00021 0.00117 0.01716 0.00461 2.05239 R15 2.05627 -0.00041 0.00495 0.04670 0.01429 2.07056 A1 2.14332 0.00002 0.00579 0.05065 0.01559 2.15891 A2 2.11588 -0.00012 -0.00535 -0.04901 -0.01548 2.10040 A3 2.02385 0.00010 -0.00063 -0.00394 -0.00175 2.02210 A4 2.12750 -0.00026 0.00675 0.06743 0.02024 2.14774 A5 2.12805 0.00010 -0.00448 -0.04759 -0.01400 2.11405 A6 2.20896 0.00046 0.02233 0.20762 0.06362 2.27258 A7 2.07200 0.00001 -0.00670 -0.04700 -0.01635 2.05566 A8 2.00156 -0.00047 -0.01616 -0.16461 -0.04931 1.95225 A9 2.18742 0.00005 0.00426 0.01246 0.00571 2.19313 A10 2.08466 0.00042 -0.00751 -0.06399 -0.02131 2.06335 A11 2.01097 -0.00047 0.00299 0.04707 0.01130 2.02227 A12 2.02068 0.00075 0.02533 0.24355 0.07417 2.09485 A13 1.89234 -0.00052 -0.00884 -0.08399 -0.02518 1.86716 A14 1.90137 -0.00064 -0.00361 -0.03675 -0.01121 1.89017 A15 1.89391 -0.00003 -0.00861 -0.10060 -0.02849 1.86542 A16 1.89083 0.00047 -0.00760 -0.05884 -0.01988 1.87095 A17 1.85813 -0.00010 0.00177 0.02163 0.00550 1.86363 A18 1.96746 -0.00054 0.02245 0.23381 0.06823 2.03570 A19 1.93318 -0.00032 0.00487 0.05989 0.01481 1.94800 A20 1.89247 0.00029 -0.01223 -0.13749 -0.03846 1.85401 A21 1.92879 0.00056 0.00128 0.01158 0.00121 1.92999 A22 1.87187 0.00010 -0.01357 -0.13668 -0.03997 1.83190 A23 1.86579 -0.00005 -0.00509 -0.05742 -0.01675 1.84904 A24 4.25555 -0.00016 0.00227 0.01984 0.00624 4.26179 A25 3.15376 -0.00036 0.03269 0.36282 0.10525 3.25901 D1 -0.05140 0.00015 -0.03064 -0.24242 -0.07926 -0.13067 D2 3.13173 0.00000 -0.01200 -0.11407 -0.03465 3.09708 D3 3.10859 -0.00005 -0.01356 -0.08605 -0.03093 3.07766 D4 0.00854 -0.00020 0.00508 0.04229 0.01368 0.02222 D5 -3.11768 -0.00035 0.04073 0.43332 0.12692 -2.99076 D6 0.00512 -0.00025 0.01336 0.13127 0.04009 0.04521 D7 0.01174 0.00001 0.00804 0.07050 0.02167 0.03341 D8 3.13454 0.00011 -0.01933 -0.23155 -0.06516 3.06938 D9 0.43027 -0.00063 -0.23084 -2.61913 -0.75496 -0.32469 D10 -1.70209 -0.00072 -0.23036 -2.59155 -0.74866 -2.45075 D11 2.56567 0.00002 -0.22573 -2.55232 -0.73624 1.82944 D12 -2.75141 -0.00048 -0.24871 -2.74100 -0.79699 2.73479 D13 1.39941 -0.00057 -0.24823 -2.71341 -0.79068 0.60873 D14 -0.61601 0.00017 -0.24360 -2.67419 -0.77826 -1.39427 D15 -2.17177 -0.00030 -0.12976 -1.55716 -0.44226 -2.61404 D16 -0.00044 -0.00021 -0.10790 -1.32143 -0.37188 -0.37233 D17 2.04170 -0.00028 -0.11859 -1.43883 -0.40648 1.63522 D18 0.98791 -0.00040 -0.10338 -1.26535 -0.35693 0.63098 D19 -3.12394 -0.00031 -0.08152 -1.02963 -0.28655 2.87269 D20 -1.08180 -0.00039 -0.09221 -1.14702 -0.32115 -1.40295 D21 1.16875 0.00001 -0.03284 -0.28444 -0.08915 1.07960 D22 -1.00499 0.00040 -0.05661 -0.54564 -0.16580 -1.17078 D23 -3.03272 0.00011 -0.04344 -0.40548 -0.12477 3.12570 D24 -2.98290 -0.00016 -0.03342 -0.30299 -0.09378 -3.07668 D25 1.12654 0.00023 -0.05719 -0.56418 -0.17042 0.95612 D26 -0.90119 -0.00007 -0.04402 -0.42403 -0.12939 -1.03058 D27 -0.97223 -0.00005 -0.03991 -0.36117 -0.11153 -1.08376 D28 3.13722 0.00034 -0.06368 -0.62237 -0.18817 2.94904 D29 1.10948 0.00005 -0.05052 -0.48222 -0.14714 0.96234 Item Value Threshold Converged? Maximum Force 0.001029 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 2.335703 0.001800 NO RMS Displacement 0.524831 0.001200 NO Predicted change in Energy=-2.038249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310067 -1.921195 0.861069 2 6 0 0.438164 0.393095 -2.375752 3 6 0 -0.299337 -0.881136 1.671628 4 6 0 -0.133626 0.646277 -1.219319 5 6 0 -0.081747 0.589334 1.374090 6 6 0 0.585991 1.017201 0.056783 7 1 0 -0.269362 -1.843594 -0.199877 8 1 0 -0.117624 0.264690 -3.291428 9 1 0 -1.202442 0.686220 -1.181190 10 1 0 0.529569 0.991811 2.184923 11 1 0 -0.423993 -2.916534 1.254996 12 1 0 1.505141 0.407056 -2.481385 13 1 0 -0.386626 -1.067912 2.730127 14 1 0 -1.045227 1.094984 1.425883 15 1 0 1.625322 0.702697 0.035835 16 1 0 0.603551 2.112212 0.091193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.048802 0.000000 3 C 1.318653 4.306838 0.000000 4 C 3.309239 1.314680 3.273840 0.000000 5 C 2.572562 3.790795 1.515967 2.594553 0.000000 6 C 3.175527 2.515669 2.644846 1.511249 1.537609 7 H 1.064559 3.199656 2.104698 2.693909 2.903740 8 H 4.696633 1.078819 5.096848 2.107011 4.676936 9 H 3.430127 2.050486 3.377983 1.070241 2.791916 10 H 3.308048 4.600714 2.111513 3.485410 1.092312 11 H 1.076502 4.987914 2.081338 4.347433 3.524546 12 H 4.459567 1.072284 4.707770 2.082210 4.173263 13 H 2.056048 5.374460 1.078390 4.312839 2.162927 14 H 3.155442 4.140716 2.126451 2.833628 1.089339 15 H 3.363265 2.705726 2.981385 2.161596 2.172063 16 H 4.206636 3.011401 3.503300 2.099961 2.105853 6 7 8 9 10 6 C 0.000000 7 H 2.996940 0.000000 8 H 3.503122 3.745073 0.000000 9 H 2.200141 2.869420 2.409901 0.000000 10 H 2.129039 3.790130 5.562192 3.797889 0.000000 11 H 4.234389 1.814323 5.557339 4.418237 4.129068 12 H 2.767565 3.663273 1.819287 3.016530 4.802927 13 H 3.527102 3.033210 6.173112 4.363592 2.319293 14 H 2.131046 3.446782 4.878817 2.643602 1.751220 15 H 1.086076 3.182607 3.781586 3.078583 2.429576 16 H 1.095692 4.061416 3.921167 2.629453 2.375811 11 12 13 14 15 11 H 0.000000 12 H 5.359884 0.000000 13 H 2.365336 5.737088 0.000000 14 H 4.062932 4.716394 2.610159 0.000000 15 H 4.334152 2.537370 3.800289 3.036109 0.000000 16 H 5.262943 3.215366 4.249425 2.352578 1.741785 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 1.573964 1.388301 0.101294 2 6 0 -2.409134 0.661887 0.108767 3 6 0 1.859612 0.107832 -0.031555 4 6 0 -1.391085 0.009662 -0.407530 5 6 0 0.941519 -1.093850 -0.137491 6 6 0 -0.521584 -0.987287 0.323176 7 1 0 0.587025 1.782674 0.040415 8 1 0 -3.084614 1.261047 -0.481641 9 1 0 -1.203291 0.112722 -1.456114 10 1 0 1.399372 -1.897330 0.443831 11 1 0 2.362091 2.111751 0.221012 12 1 0 -2.679580 0.541219 1.139345 13 1 0 2.897647 -0.182056 0.005509 14 1 0 0.929131 -1.424355 -1.175409 15 1 0 -0.574015 -0.850629 1.399343 16 1 0 -0.953520 -1.974303 0.123746 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9047053 2.2373716 1.7465568 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6975784161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.05D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997789 -0.062200 0.019988 -0.012160 Ang= -7.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723219. 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(RHF) = -231.683451387 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0018 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 -0.006681936 0.002269659 0.004425425 2 6 0.004468702 0.006252506 -0.005242074 3 6 0.011655181 -0.003773258 0.002619537 4 6 -0.003298008 0.000293302 -0.000140407 5 6 -0.006568220 0.000998741 0.000778556 6 6 0.006217812 0.006449351 -0.002616449 7 1 0.005319110 0.002417228 -0.005399967 8 1 -0.000211730 -0.003156865 0.005742400 9 1 -0.005624508 -0.000571923 0.003200629 10 1 -0.004204074 -0.000734733 -0.002660938 11 1 -0.000726505 0.001827788 -0.000399203 12 1 0.002721662 -0.003499757 -0.000226402 13 1 -0.001920739 -0.001133043 -0.000670459 14 1 0.000104911 -0.000111645 0.003135468 15 1 -0.002489938 -0.003717075 -0.001904384 16 1 0.001238280 -0.003810275 -0.000641733 ------------------------------------------------------------------- Cartesian Forces: Max 0.011655181 RMS 0.003842197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015964022 RMS 0.003917167 Search for a local minimum. Step number 25 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 20 22 23 25 24 DE= 4.73D-03 DEPred=-2.04D-03 R=-2.32D+00 Trust test=-2.32D+00 RLast= 2.14D+00 DXMaxT set to 5.36D-01 ITU= -1 1 1 1 -1 0 1 1 1 1 0 -1 -1 1 1 1 1 1 1 1 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00159 0.00583 0.01444 0.02016 Eigenvalues --- 0.02788 0.02928 0.03544 0.03715 0.04345 Eigenvalues --- 0.04634 0.05127 0.05724 0.09318 0.10019 Eigenvalues --- 0.11559 0.12343 0.14160 0.14813 0.15501 Eigenvalues --- 0.15813 0.16029 0.16273 0.17585 0.21181 Eigenvalues --- 0.22192 0.26862 0.30458 0.30804 0.31105 Eigenvalues --- 0.31131 0.31195 0.31211 0.31251 0.31320 Eigenvalues --- 0.31460 0.31713 0.32376 0.34949 0.56615 Eigenvalues --- 0.61398 0.96349 RFO step: Lambda=-4.97846787D-04 EMin= 9.32287558D-04 Quartic linear search produced a step of -0.78030. Iteration 1 RMS(Cart)= 0.25005219 RMS(Int)= 0.10228495 Iteration 2 RMS(Cart)= 0.11761470 RMS(Int)= 0.04041404 Iteration 3 RMS(Cart)= 0.06844305 RMS(Int)= 0.00312621 Iteration 4 RMS(Cart)= 0.00402586 RMS(Int)= 0.00050203 Iteration 5 RMS(Cart)= 0.00000747 RMS(Int)= 0.00050200 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49189 -0.00428 -0.00461 -0.00759 -0.01221 2.47968 R2 2.01172 0.00576 0.01013 0.00904 0.01917 2.03090 R3 2.03429 -0.00176 -0.00391 0.00274 -0.00117 2.03312 R4 2.48438 0.00287 0.00090 -0.00615 -0.00525 2.47913 R5 2.03867 -0.00439 -0.00674 0.00216 -0.00458 2.03409 R6 2.02632 0.00268 0.00232 0.00592 0.00824 2.03457 R7 2.86476 -0.00254 0.00185 0.00372 0.00556 2.87033 R8 2.03786 -0.00031 -0.00302 -0.00059 -0.00360 2.03426 R9 2.85585 -0.00172 -0.00338 -0.00438 -0.00775 2.84809 R10 2.02246 0.00571 0.00903 0.00054 0.00956 2.03202 R11 2.90566 0.00239 0.01360 0.00330 0.01690 2.92256 R12 2.06417 -0.00460 -0.00637 -0.00328 -0.00966 2.05451 R13 2.05855 0.00000 -0.00480 -0.00270 -0.00749 2.05106 R14 2.05239 -0.00127 -0.00359 0.00514 0.00155 2.05394 R15 2.07056 -0.00381 -0.01115 -0.00107 -0.01222 2.05834 A1 2.15891 -0.00265 -0.01217 -0.00492 -0.01716 2.14175 A2 2.10040 0.00106 0.01208 0.00551 0.01751 2.11791 A3 2.02210 0.00177 0.00137 0.00001 0.00130 2.02340 A4 2.14774 -0.00400 -0.01579 0.00073 -0.01507 2.13267 A5 2.11405 0.00279 0.01092 -0.01205 -0.00113 2.11292 A6 2.27258 -0.01153 -0.04965 -0.02955 -0.08045 2.19213 A7 2.05566 0.00420 0.01276 0.01688 0.02838 2.08404 A8 1.95225 0.00742 0.03847 0.01734 0.05455 2.00680 A9 2.19313 -0.00360 -0.00445 -0.02935 -0.03343 2.15969 A10 2.06335 0.00464 0.01663 -0.00316 0.01381 2.07716 A11 2.02227 -0.00087 -0.00882 0.03154 0.02311 2.04539 A12 2.09485 -0.01596 -0.05788 -0.04240 -0.10056 1.99430 A13 1.86716 0.00388 0.01965 0.01658 0.03478 1.90194 A14 1.89017 0.00458 0.00875 0.01440 0.02308 1.91325 A15 1.86542 0.00577 0.02223 -0.01585 0.00615 1.87158 A16 1.87095 0.00580 0.01552 0.01339 0.02923 1.90017 A17 1.86363 -0.00326 -0.00429 0.02012 0.01534 1.87897 A18 2.03570 -0.00866 -0.05324 0.01893 -0.03369 2.00201 A19 1.94800 0.00131 -0.01156 0.01950 0.00914 1.95713 A20 1.85401 0.00222 0.03001 -0.02568 0.00362 1.85762 A21 1.92999 0.00218 -0.00094 -0.00274 -0.00210 1.92789 A22 1.83190 0.00424 0.03119 -0.00774 0.02284 1.85474 A23 1.84904 -0.00034 0.01307 -0.00839 0.00476 1.85380 A24 4.26179 -0.00121 -0.00487 -0.01133 -0.01620 4.24559 A25 3.25901 -0.00327 -0.08213 0.03668 -0.04544 3.21357 D1 -0.13067 0.00513 0.06185 0.06399 0.12570 -0.00497 D2 3.09708 0.00319 0.02704 -0.01146 0.01572 3.11279 D3 3.07766 0.00181 0.02414 0.05279 0.07678 -3.12874 D4 0.02222 -0.00013 -0.01068 -0.02266 -0.03320 -0.01098 D5 -2.99076 -0.00287 -0.09903 0.03499 -0.06364 -3.05441 D6 0.04521 -0.00095 -0.03128 0.02551 -0.00618 0.03903 D7 0.03341 0.00040 -0.01691 -0.00169 -0.01820 0.01521 D8 3.06938 0.00232 0.05085 -0.01118 0.03927 3.10864 D9 -0.32469 0.00029 0.58910 -0.12452 0.46436 0.13967 D10 -2.45075 0.00053 0.58418 -0.08695 0.49761 -1.95314 D11 1.82944 0.00012 0.57449 -0.12573 0.44834 2.27778 D12 2.73479 0.00208 0.62189 -0.05247 0.56938 -2.97902 D13 0.60873 0.00232 0.61697 -0.01489 0.60263 1.21136 D14 -1.39427 0.00191 0.60728 -0.05367 0.55337 -0.84091 D15 -2.61404 0.00358 0.34510 -0.12585 0.22015 -2.39389 D16 -0.37233 0.00014 0.29018 -0.09405 0.19592 -0.17640 D17 1.63522 0.00166 0.31718 -0.10887 0.20842 1.84364 D18 0.63098 0.00140 0.27852 -0.11480 0.16407 0.79505 D19 2.87269 -0.00205 0.22360 -0.08301 0.13985 3.01254 D20 -1.40295 -0.00052 0.25059 -0.09783 0.15235 -1.25061 D21 1.07960 -0.00058 0.06957 0.07366 0.14259 1.22219 D22 -1.17078 0.00318 0.12937 0.03159 0.16062 -1.01017 D23 3.12570 0.00034 0.09736 0.04669 0.14379 -3.01370 D24 -3.07668 -0.00173 0.07317 0.05204 0.12541 -2.95127 D25 0.95612 0.00202 0.13298 0.00998 0.14344 1.09956 D26 -1.03058 -0.00082 0.10096 0.02507 0.12661 -0.90397 D27 -1.08376 0.00000 0.08703 0.07392 0.16072 -0.92304 D28 2.94904 0.00376 0.14683 0.03186 0.17875 3.12780 D29 0.96234 0.00092 0.11481 0.04695 0.16192 1.12426 Item Value Threshold Converged? Maximum Force 0.015964 0.000450 NO RMS Force 0.003917 0.000300 NO Maximum Displacement 1.801696 0.001800 NO RMS Displacement 0.376693 0.001200 NO Predicted change in Energy=-1.838384D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068204 -1.820559 0.820369 2 6 0 0.207119 0.247958 -2.275588 3 6 0 -0.387651 -0.857950 1.586808 4 6 0 -0.240537 0.792456 -1.169147 5 6 0 -0.124245 0.625485 1.394130 6 6 0 0.595672 0.976577 0.071151 7 1 0 0.684055 -1.635116 -0.040634 8 1 0 -0.386741 0.199617 -3.172037 9 1 0 -1.246297 1.172078 -1.144524 10 1 0 0.503935 0.981445 2.206958 11 1 0 -0.171448 -2.851345 1.014205 12 1 0 1.218119 -0.115407 -2.346382 13 1 0 -1.022632 -1.102344 2.421007 14 1 0 -1.061508 1.170956 1.439256 15 1 0 1.546267 0.453694 0.005532 16 1 0 0.835379 2.037660 0.126476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.725991 0.000000 3 C 1.312192 4.061390 0.000000 4 C 3.298688 1.311902 3.215707 0.000000 5 C 2.519796 3.703938 1.518911 2.571340 0.000000 6 C 2.943387 2.487779 2.574807 1.507145 1.546550 7 H 1.074703 2.961158 2.097882 2.832229 2.796822 8 H 4.497487 1.076395 4.874941 2.093896 4.593489 9 H 3.813738 2.060514 3.509767 1.075301 2.828874 10 H 3.156536 4.551848 2.136091 3.462375 1.087201 11 H 1.075883 4.535607 2.085244 4.248421 3.497845 12 H 3.775998 1.076646 4.312754 2.082732 4.042559 13 H 2.065865 5.039207 1.076484 4.134143 2.201583 14 H 3.257059 4.032543 2.142969 2.760620 1.085374 15 H 2.832112 2.653140 2.821504 2.165017 2.179065 16 H 3.994484 3.060663 3.465968 2.094462 2.126514 6 7 8 9 10 6 C 0.000000 7 H 2.615579 0.000000 8 H 3.476646 3.783984 0.000000 9 H 2.215612 3.581225 2.407348 0.000000 10 H 2.137782 3.454056 5.508007 3.785774 0.000000 11 H 4.016319 1.823124 5.184529 4.690772 4.070514 12 H 2.724763 2.812688 1.832081 3.029096 4.737726 13 H 3.530247 3.042417 5.777681 4.235095 2.591987 14 H 2.157716 3.620926 4.760549 2.590380 1.753822 15 H 1.086896 2.260237 3.728004 3.104370 2.492239 16 H 1.089228 3.679689 3.968900 2.588059 2.356661 11 12 13 14 15 11 H 0.000000 12 H 4.550802 0.000000 13 H 2.400545 5.359385 0.000000 14 H 4.141471 4.602443 2.476538 0.000000 15 H 3.858918 2.441936 3.854220 3.061130 0.000000 16 H 5.069925 3.301093 4.310070 2.464294 1.740384 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 1.407634 1.370759 0.174376 2 6 0 -2.252729 0.707786 -0.038280 3 6 0 1.768991 0.184646 -0.255049 4 6 0 -1.415892 -0.230534 -0.412908 5 6 0 0.979800 -1.100189 -0.072102 6 6 0 -0.435739 -0.898159 0.517178 7 1 0 0.489486 1.540984 0.706367 8 1 0 -2.995754 1.112566 -0.703630 9 1 0 -1.448522 -0.583464 -1.428116 10 1 0 1.521229 -1.753889 0.607263 11 1 0 2.016127 2.239918 -0.004014 12 1 0 -2.269201 1.064193 0.977530 13 1 0 2.687856 0.079264 -0.805864 14 1 0 0.893625 -1.613725 -1.024410 15 1 0 -0.378497 -0.397231 1.480058 16 1 0 -0.828743 -1.894464 0.715526 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6929653 2.4373752 1.9032274 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5974339728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999549 -0.006333 0.009894 -0.027620 Ang= -3.44 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998183 0.057255 -0.011148 -0.015102 Ang= 6.91 deg. Keep R1 ints in memory in canonical form, NReq=4723376. 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(RHF) = -231.687683661 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0017 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 0.002774624 -0.006639393 -0.003365045 2 6 0.003912931 0.002144655 -0.008963420 3 6 -0.004345253 0.007160675 0.000669373 4 6 0.000616651 -0.004425870 0.001112873 5 6 0.005051152 -0.006090842 -0.005450631 6 6 -0.000166188 0.011622668 0.004854592 7 1 -0.002442683 -0.000949844 0.002518721 8 1 0.000736143 -0.002177819 0.002582586 9 1 -0.000374798 0.000943274 0.003692144 10 1 -0.002950561 -0.000240058 0.002116697 11 1 0.000738631 0.001544102 0.000388603 12 1 -0.001833101 -0.001748784 -0.001157769 13 1 0.001090496 -0.000149125 0.000875709 14 1 -0.000509724 -0.000280580 0.001450006 15 1 -0.003902467 -0.000805364 -0.002140348 16 1 0.001604147 0.000092305 0.000815908 ------------------------------------------------------------------- Cartesian Forces: Max 0.011622668 RMS 0.003530258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009480133 RMS 0.002607935 Search for a local minimum. Step number 26 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 20 22 23 26 24 DE= 4.95D-04 DEPred=-1.84D-03 R=-2.69D-01 Trust test=-2.69D-01 RLast= 7.78D-01 DXMaxT set to 2.68D-01 ITU= -1 -1 1 1 1 -1 0 1 1 1 1 0 -1 -1 1 1 1 1 1 1 ITU= 1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69766. Iteration 1 RMS(Cart)= 0.11981171 RMS(Int)= 0.00688918 Iteration 2 RMS(Cart)= 0.01049417 RMS(Int)= 0.00006662 Iteration 3 RMS(Cart)= 0.00006814 RMS(Int)= 0.00005665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47968 0.00507 0.00439 0.00000 0.00439 2.48408 R2 2.03090 -0.00358 -0.00432 0.00000 -0.00432 2.02658 R3 2.03312 -0.00157 -0.00268 0.00000 -0.00268 2.03045 R4 2.47913 0.00806 0.00447 0.00000 0.00447 2.48360 R5 2.03409 -0.00246 -0.00283 0.00000 -0.00283 2.03126 R6 2.03457 -0.00105 -0.00367 0.00000 -0.00367 2.03089 R7 2.87033 -0.00043 -0.00223 0.00000 -0.00223 2.86809 R8 2.03426 0.00007 -0.00018 0.00000 -0.00018 2.03407 R9 2.84809 0.00120 0.00239 0.00000 0.00239 2.85048 R10 2.03202 0.00077 0.00140 0.00000 0.00140 2.03342 R11 2.92256 0.00088 0.00037 0.00000 0.00037 2.92293 R12 2.05451 -0.00020 0.00104 0.00000 0.00104 2.05555 R13 2.05106 0.00036 0.00094 0.00000 0.00094 2.05200 R14 2.05394 -0.00290 -0.00430 0.00000 -0.00430 2.04964 R15 2.05834 0.00048 -0.00145 0.00000 -0.00145 2.05690 A1 2.14175 0.00073 0.00109 0.00000 0.00109 2.14285 A2 2.11791 -0.00070 -0.00141 0.00000 -0.00141 2.11649 A3 2.02340 -0.00003 0.00032 0.00000 0.00032 2.02371 A4 2.13267 -0.00082 -0.00361 0.00000 -0.00361 2.12906 A5 2.11292 0.00234 0.01056 0.00000 0.01056 2.12347 A6 2.19213 0.00644 0.01174 0.00000 0.01186 2.20398 A7 2.08404 -0.00325 -0.00839 0.00000 -0.00828 2.07576 A8 2.00680 -0.00317 -0.00366 0.00000 -0.00354 2.00326 A9 2.15969 0.00556 0.01934 0.00000 0.01937 2.17906 A10 2.07716 0.00099 0.00523 0.00000 0.00526 2.08241 A11 2.04539 -0.00653 -0.02401 0.00000 -0.02398 2.02140 A12 1.99430 0.00948 0.01841 0.00000 0.01845 2.01274 A13 1.90194 -0.00393 -0.00670 0.00000 -0.00656 1.89538 A14 1.91325 -0.00378 -0.00829 0.00000 -0.00829 1.90497 A15 1.87158 -0.00011 0.01558 0.00000 0.01561 1.88719 A16 1.90017 -0.00199 -0.00652 0.00000 -0.00656 1.89362 A17 1.87897 -0.00004 -0.01454 0.00000 -0.01453 1.86445 A18 2.00201 -0.00283 -0.02410 0.00000 -0.02401 1.97800 A19 1.95713 -0.00180 -0.01671 0.00000 -0.01657 1.94056 A20 1.85762 0.00258 0.02431 0.00000 0.02422 1.88185 A21 1.92789 0.00198 0.00062 0.00000 0.00085 1.92875 A22 1.85474 0.00056 0.01195 0.00000 0.01189 1.86663 A23 1.85380 -0.00013 0.00836 0.00000 0.00834 1.86214 A24 4.24559 0.00151 0.00695 0.00000 0.00695 4.25254 A25 3.21357 -0.00180 -0.04172 0.00000 -0.04172 3.17184 D1 -0.00497 -0.00102 -0.03240 0.00000 -0.03242 -0.03738 D2 3.11279 0.00017 0.01321 0.00000 0.01323 3.12602 D3 -3.12874 -0.00121 -0.03199 0.00000 -0.03201 3.12244 D4 -0.01098 -0.00001 0.01362 0.00000 0.01364 0.00265 D5 -3.05441 -0.00129 -0.04414 0.00000 -0.04410 -3.09851 D6 0.03903 -0.00106 -0.02366 0.00000 -0.02370 0.01533 D7 0.01521 0.00051 -0.00242 0.00000 -0.00238 0.01283 D8 3.10864 0.00074 0.01807 0.00000 0.01803 3.12667 D9 0.13967 0.00098 0.20275 0.00000 0.20274 0.34241 D10 -1.95314 -0.00227 0.17515 0.00000 0.17510 -1.77803 D11 2.27778 0.00223 0.20085 0.00000 0.20087 2.47865 D12 -2.97902 -0.00016 0.15879 0.00000 0.15881 -2.82021 D13 1.21136 -0.00342 0.13120 0.00000 0.13118 1.34254 D14 -0.84091 0.00109 0.15690 0.00000 0.15694 -0.68397 D15 -2.39389 0.00066 0.15496 0.00000 0.15509 -2.23881 D16 -0.17640 -0.00059 0.12276 0.00000 0.12270 -0.05371 D17 1.84364 -0.00015 0.13818 0.00000 0.13820 1.98184 D18 0.79505 0.00025 0.13455 0.00000 0.13462 0.92967 D19 3.01254 -0.00100 0.10235 0.00000 0.10223 3.11477 D20 -1.25061 -0.00057 0.11777 0.00000 0.11774 -1.13287 D21 1.22219 -0.00193 -0.03728 0.00000 -0.03726 1.18493 D22 -1.01017 0.00117 0.00361 0.00000 0.00366 -1.00651 D23 -3.01370 0.00004 -0.01327 0.00000 -0.01322 -3.02692 D24 -2.95127 -0.00100 -0.02207 0.00000 -0.02213 -2.97340 D25 1.09956 0.00210 0.01882 0.00000 0.01878 1.11834 D26 -0.90397 0.00097 0.00194 0.00000 0.00191 -0.90206 D27 -0.92304 -0.00214 -0.03432 0.00000 -0.03433 -0.95737 D28 3.12780 0.00097 0.00657 0.00000 0.00658 3.13438 D29 1.12426 -0.00016 -0.01031 0.00000 -0.01029 1.11397 Item Value Threshold Converged? Maximum Force 0.009480 0.000450 NO RMS Force 0.002608 0.000300 NO Maximum Displacement 0.435463 0.001800 NO RMS Displacement 0.120029 0.001200 NO Predicted change in Energy=-1.287316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.159306 -1.842939 0.847736 2 6 0 0.136098 0.217040 -2.249594 3 6 0 -0.426375 -0.865763 1.503524 4 6 0 -0.231908 0.866138 -1.167682 5 6 0 -0.120967 0.614923 1.370105 6 6 0 0.613082 1.024623 0.071743 7 1 0 0.914492 -1.673159 0.105474 8 1 0 -0.488553 0.165536 -3.122839 9 1 0 -1.192390 1.350733 -1.145162 10 1 0 0.491162 0.920438 2.215776 11 1 0 -0.109690 -2.869050 1.018657 12 1 0 1.092187 -0.268941 -2.318167 13 1 0 -1.187420 -1.106117 2.225775 14 1 0 -1.047915 1.176911 1.433762 15 1 0 1.550036 0.486201 -0.021136 16 1 0 0.866542 2.078631 0.169602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.719880 0.000000 3 C 1.314516 3.946483 0.000000 4 C 3.399126 1.314264 3.189457 0.000000 5 C 2.528340 3.650563 1.517730 2.552602 0.000000 6 C 3.005160 2.503659 2.589213 1.508409 1.546746 7 H 1.072420 3.118508 2.098656 3.063199 2.811900 8 H 4.496572 1.074895 4.740324 2.092690 4.530299 9 H 3.999783 2.066376 3.537678 1.076041 2.831241 10 H 3.101276 4.534354 2.130655 3.460284 1.087751 11 H 1.074465 4.501758 2.085316 4.329739 3.501672 12 H 3.656594 1.074702 4.155424 2.089317 3.981997 13 H 2.062903 4.850915 1.076386 4.039597 2.198061 14 H 3.304588 3.986270 2.136280 2.744077 1.085871 15 H 2.848502 2.652865 2.838766 2.152729 2.178158 16 H 4.042123 3.138722 3.481442 2.113068 2.135140 6 7 8 9 10 6 C 0.000000 7 H 2.714776 0.000000 8 H 3.486686 3.971314 0.000000 9 H 2.201575 3.891909 2.410660 0.000000 10 H 2.150023 3.370360 5.480012 3.783570 0.000000 11 H 4.071821 1.820167 5.148226 4.864248 4.019246 12 H 2.759441 2.806678 1.826200 3.036210 4.725727 13 H 3.524445 3.038955 5.541948 4.171253 2.631475 14 H 2.153416 3.706519 4.700891 2.588810 1.745303 15 H 1.084623 2.254503 3.725484 3.087353 2.512678 16 H 1.088463 3.752644 4.041829 2.549046 2.380998 11 12 13 14 15 11 H 0.000000 12 H 4.397666 0.000000 13 H 2.393025 5.152172 0.000000 14 H 4.174012 4.554942 2.420529 0.000000 15 H 3.885044 2.460938 3.883008 3.056658 0.000000 16 H 5.114046 3.427973 4.311523 2.465025 1.743381 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 1.496477 1.331149 0.215636 2 6 0 -2.175232 0.810241 -0.075424 3 6 0 1.708086 0.157857 -0.338044 4 6 0 -1.455254 -0.247849 -0.374370 5 6 0 0.926205 -1.115293 -0.071106 6 6 0 -0.472742 -0.913100 0.556978 7 1 0 0.699403 1.509942 0.910468 8 1 0 -2.891237 1.224250 -0.761960 9 1 0 -1.572256 -0.709163 -1.339442 10 1 0 1.508728 -1.746671 0.596150 11 1 0 2.113144 2.178693 -0.020721 12 1 0 -2.098702 1.292621 0.881883 13 1 0 2.518070 0.051264 -1.038880 14 1 0 0.810270 -1.663658 -1.001143 15 1 0 -0.393995 -0.373221 1.494388 16 1 0 -0.858668 -1.902085 0.797229 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4729849 2.4716446 1.9200506 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.2915535479 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.000359 0.003452 -0.010034 Ang= -1.22 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999806 0.005985 -0.006456 0.017619 Ang= 2.26 deg. Keep R1 ints in memory in canonical form, NReq=4723417. 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(RHF) = -231.688285633 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0018 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 0.000178676 -0.002213328 -0.001126236 2 6 0.001299944 0.001180585 -0.003746768 3 6 -0.000275941 0.002728493 0.000434960 4 6 0.000443879 -0.001892885 0.000391507 5 6 0.000822138 -0.002084105 -0.002745927 6 6 0.000685960 0.004379418 0.002080367 7 1 -0.000688496 -0.000247786 0.000511743 8 1 0.000240910 -0.000853752 0.001418350 9 1 -0.000447803 0.000320910 0.001560561 10 1 -0.001421096 -0.000182407 0.000817188 11 1 0.000291713 0.000668591 0.000235953 12 1 -0.000380710 -0.000803267 -0.000267121 13 1 0.000402561 0.000098930 0.000648372 14 1 -0.000362510 -0.000419644 0.000650158 15 1 -0.001545306 -0.000357341 -0.001046678 16 1 0.000756081 -0.000322412 0.000183570 ------------------------------------------------------------------- Cartesian Forces: Max 0.004379418 RMS 0.001351306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003456577 RMS 0.000973373 Search for a local minimum. Step number 27 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 23 26 24 27 ITU= 0 -1 -1 1 1 1 -1 0 1 1 1 1 0 -1 -1 1 1 1 1 1 ITU= 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00093 0.00706 0.01967 0.02129 Eigenvalues --- 0.02355 0.02807 0.03534 0.04097 0.04482 Eigenvalues --- 0.05019 0.05562 0.05866 0.09522 0.10026 Eigenvalues --- 0.11429 0.13135 0.13692 0.15206 0.15562 Eigenvalues --- 0.15991 0.16195 0.17259 0.18717 0.22215 Eigenvalues --- 0.23385 0.26141 0.30608 0.30834 0.31091 Eigenvalues --- 0.31155 0.31208 0.31239 0.31259 0.31325 Eigenvalues --- 0.31637 0.31726 0.32611 0.37043 0.54784 Eigenvalues --- 0.65342 0.84226 RFO step: Lambda=-1.14964806D-03 EMin= 6.28864834D-06 Quartic linear search produced a step of -0.00806. Iteration 1 RMS(Cart)= 0.17316411 RMS(Int)= 0.03542482 Iteration 2 RMS(Cart)= 0.05760330 RMS(Int)= 0.00226566 Iteration 3 RMS(Cart)= 0.00297660 RMS(Int)= 0.00006398 Iteration 4 RMS(Cart)= 0.00000544 RMS(Int)= 0.00006390 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48408 0.00142 0.00002 0.00308 0.00309 2.48717 R2 2.02658 -0.00088 -0.00002 -0.00598 -0.00599 2.02059 R3 2.03045 -0.00067 -0.00001 0.00107 0.00106 2.03150 R4 2.48360 0.00270 0.00002 0.00020 0.00022 2.48382 R5 2.03126 -0.00125 -0.00001 0.00145 0.00144 2.03270 R6 2.03089 0.00004 -0.00001 -0.00094 -0.00096 2.02994 R7 2.86809 -0.00093 -0.00001 -0.00363 -0.00363 2.86446 R8 2.03407 0.00013 0.00000 0.00201 0.00201 2.03608 R9 2.85048 0.00010 0.00001 0.00140 0.00141 2.85189 R10 2.03342 0.00058 0.00000 -0.00452 -0.00452 2.02890 R11 2.92293 0.00046 0.00000 -0.00732 -0.00731 2.91561 R12 2.05555 -0.00022 0.00000 0.00334 0.00334 2.05890 R13 2.05200 0.00013 0.00000 0.00273 0.00273 2.05473 R14 2.04964 -0.00107 -0.00002 0.00020 0.00019 2.04983 R15 2.05690 -0.00012 -0.00001 0.00546 0.00546 2.06235 A1 2.14285 0.00026 0.00000 0.00807 0.00805 2.15090 A2 2.11649 -0.00029 0.00000 -0.00804 -0.00807 2.10842 A3 2.02371 0.00003 0.00000 -0.00023 -0.00026 2.02345 A4 2.12906 -0.00041 -0.00001 0.00877 0.00876 2.13782 A5 2.12347 0.00079 0.00004 -0.00558 -0.00555 2.11793 A6 2.20398 0.00238 0.00004 0.03370 0.03368 2.23766 A7 2.07576 -0.00100 -0.00003 -0.00824 -0.00833 2.06742 A8 2.00326 -0.00139 -0.00001 -0.02582 -0.02589 1.97737 A9 2.17906 0.00182 0.00007 0.00306 0.00297 2.18204 A10 2.08241 0.00058 0.00002 -0.00457 -0.00471 2.07770 A11 2.02140 -0.00239 -0.00008 0.00075 0.00051 2.02191 A12 2.01274 0.00346 0.00006 0.03894 0.03901 2.05175 A13 1.89538 -0.00160 -0.00002 -0.01529 -0.01534 1.88003 A14 1.90497 -0.00166 -0.00003 -0.01110 -0.01128 1.89369 A15 1.88719 -0.00008 0.00005 -0.00837 -0.00823 1.87896 A16 1.89362 -0.00025 -0.00002 -0.00524 -0.00530 1.88832 A17 1.86445 -0.00009 -0.00005 -0.00151 -0.00171 1.86273 A18 1.97800 -0.00138 -0.00008 0.02168 0.02153 1.99953 A19 1.94056 -0.00080 -0.00006 -0.00157 -0.00182 1.93875 A20 1.88185 0.00109 0.00009 -0.00860 -0.00843 1.87342 A21 1.92875 0.00109 0.00000 0.00357 0.00344 1.93219 A22 1.86663 0.00024 0.00004 -0.01203 -0.01191 1.85472 A23 1.86214 -0.00012 0.00003 -0.00555 -0.00555 1.85659 A24 4.25254 0.00038 0.00002 0.00319 0.00321 4.25575 A25 3.17184 -0.00079 -0.00015 0.03527 0.03513 3.20697 D1 -0.03738 -0.00022 -0.00011 -0.02701 -0.02716 -0.06454 D2 3.12602 0.00003 0.00005 -0.00514 -0.00505 3.12097 D3 3.12244 -0.00041 -0.00011 -0.01312 -0.01328 3.10916 D4 0.00265 -0.00016 0.00005 0.00874 0.00883 0.01148 D5 -3.09851 -0.00062 -0.00015 0.04169 0.04151 -3.05700 D6 0.01533 -0.00050 -0.00008 0.00722 0.00717 0.02250 D7 0.01283 0.00017 -0.00001 0.00642 0.00638 0.01921 D8 3.12667 0.00030 0.00006 -0.02805 -0.02796 3.09872 D9 0.34241 -0.00017 0.00071 -0.29815 -0.29750 0.04490 D10 -1.77803 -0.00122 0.00061 -0.30229 -0.30160 -2.07964 D11 2.47865 0.00067 0.00070 -0.28601 -0.28541 2.19323 D12 -2.82021 -0.00042 0.00055 -0.31908 -0.31852 -3.13873 D13 1.34254 -0.00147 0.00046 -0.32321 -0.32262 1.01992 D14 -0.68397 0.00042 0.00055 -0.30693 -0.30643 -0.99040 D15 -2.23881 -0.00006 0.00054 -0.18489 -0.18439 -2.42319 D16 -0.05371 -0.00032 0.00043 -0.16449 -0.16408 -0.21779 D17 1.98184 -0.00026 0.00048 -0.17718 -0.17669 1.80515 D18 0.92967 -0.00023 0.00047 -0.15142 -0.15096 0.77871 D19 3.11477 -0.00049 0.00036 -0.13103 -0.13065 2.98412 D20 -1.13287 -0.00043 0.00041 -0.14372 -0.14326 -1.27613 D21 1.18493 -0.00067 -0.00013 -0.03784 -0.03789 1.14704 D22 -1.00651 0.00059 0.00001 -0.05524 -0.05525 -1.06176 D23 -3.02692 0.00003 -0.00005 -0.04373 -0.04378 -3.07070 D24 -2.97340 -0.00046 -0.00008 -0.03764 -0.03765 -3.01105 D25 1.11834 0.00080 0.00007 -0.05504 -0.05501 1.06334 D26 -0.90206 0.00024 0.00001 -0.04353 -0.04354 -0.94560 D27 -0.95737 -0.00074 -0.00012 -0.04656 -0.04665 -1.00402 D28 3.13438 0.00052 0.00002 -0.06396 -0.06401 3.07037 D29 1.11397 -0.00003 -0.00004 -0.05246 -0.05254 1.06143 Item Value Threshold Converged? Maximum Force 0.003457 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.883442 0.001800 NO RMS Displacement 0.216709 0.001200 NO Predicted change in Energy=-1.004787D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027066 -1.875801 0.828963 2 6 0 0.271760 0.286922 -2.308976 3 6 0 -0.364368 -0.864488 1.600798 4 6 0 -0.213694 0.761457 -1.183478 5 6 0 -0.105378 0.612284 1.377773 6 6 0 0.592557 1.024253 0.064900 7 1 0 0.446995 -1.754800 -0.121784 8 1 0 -0.324624 0.186242 -3.198487 9 1 0 -1.249189 1.041715 -1.139569 10 1 0 0.507791 0.969916 2.204319 11 1 0 -0.246753 -2.887246 1.119470 12 1 0 1.310691 0.031722 -2.405885 13 1 0 -0.856410 -1.074304 2.536088 14 1 0 -1.053017 1.141880 1.439127 15 1 0 1.576719 0.573381 -0.004112 16 1 0 0.751676 2.102071 0.128431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.822738 0.000000 3 C 1.316152 4.125135 0.000000 4 C 3.322631 1.314379 3.227784 0.000000 5 C 2.549096 3.720243 1.515807 2.567876 0.000000 6 C 3.062357 2.506362 2.615727 1.509155 1.542876 7 H 1.069250 2.997189 2.101965 2.809848 2.856024 8 H 4.534415 1.075658 4.913121 2.098438 4.601276 9 H 3.725668 2.061677 3.453423 1.073650 2.798165 10 H 3.205586 4.570779 2.118947 3.470038 1.089521 11 H 1.075025 4.700898 2.082562 4.314823 3.511897 12 H 3.986537 1.074196 4.434245 2.085795 4.081466 13 H 2.060215 5.157552 1.077448 4.197412 2.179523 14 H 3.245193 4.066234 2.127413 2.779792 1.087316 15 H 3.043785 2.664090 2.900176 2.152174 2.177284 16 H 4.113471 3.076692 3.494838 2.109571 2.124820 6 7 8 9 10 6 C 0.000000 7 H 2.789116 0.000000 8 H 3.491873 3.718755 0.000000 9 H 2.200700 3.425408 2.413669 0.000000 10 H 2.141787 3.583089 5.522443 3.778058 0.000000 11 H 4.137195 1.817810 5.300675 4.641646 4.077247 12 H 2.757827 3.025681 1.823829 3.029296 4.772718 13 H 3.551086 3.037470 5.895517 4.259374 2.479909 14 H 2.147149 3.616246 4.790748 2.588086 1.746771 15 H 1.084722 2.590472 3.737514 3.081291 2.485360 16 H 1.091351 3.876969 3.987130 2.595311 2.377092 11 12 13 14 15 11 H 0.000000 12 H 4.834680 0.000000 13 H 2.380179 5.508422 0.000000 14 H 4.121420 4.647976 2.480615 0.000000 15 H 4.069819 2.476424 3.884275 3.053136 0.000000 16 H 5.183851 3.319880 4.297919 2.428334 1.742170 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 1.472483 1.384942 0.159005 2 6 0 -2.288724 0.719973 0.002597 3 6 0 1.793251 0.158436 -0.194617 4 6 0 -1.410615 -0.160922 -0.422307 5 6 0 0.955141 -1.099505 -0.081356 6 6 0 -0.480940 -0.953742 0.463520 7 1 0 0.508960 1.652752 0.537416 8 1 0 -2.984245 1.207198 -0.657632 9 1 0 -1.368559 -0.391317 -1.470101 10 1 0 1.486191 -1.794361 0.568425 11 1 0 2.175914 2.190713 0.051314 12 1 0 -2.389410 0.949615 1.047119 13 1 0 2.781338 -0.021565 -0.584718 14 1 0 0.900523 -1.567105 -1.061470 15 1 0 -0.469751 -0.555897 1.472587 16 1 0 -0.884537 -1.965128 0.536010 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6701805 2.3789614 1.8451608 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3478939499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999648 -0.022021 0.011072 -0.009804 Ang= -3.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723252. 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(RHF) = -231.688441580 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0018 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 -0.001714378 -0.000291113 -0.000248697 2 6 0.003399875 0.002838593 -0.004547110 3 6 0.002612851 0.000756649 0.001654173 4 6 -0.001057897 -0.000322299 0.000055500 5 6 -0.000166372 -0.001614987 -0.001673093 6 6 0.002140253 0.003747545 0.000900973 7 1 0.001329442 0.001606942 -0.000836147 8 1 -0.000304070 -0.001379479 0.002753224 9 1 -0.002509152 0.000109703 0.002085852 10 1 -0.002249166 -0.000223818 -0.000238432 11 1 0.000028163 0.000874931 0.000021425 12 1 0.000459837 -0.002185722 -0.000213201 13 1 -0.000502026 -0.000036269 -0.000184635 14 1 -0.000278311 0.000060279 0.001363498 15 1 -0.001457558 -0.002287565 -0.000680518 16 1 0.000268510 -0.001653388 -0.000212811 ------------------------------------------------------------------- Cartesian Forces: Max 0.004547110 RMS 0.001637842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005701282 RMS 0.001592793 Search for a local minimum. Step number 28 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 28 DE= -1.56D-04 DEPred=-1.00D-03 R= 1.55D-01 Trust test= 1.55D-01 RLast= 8.63D-01 DXMaxT set to 2.68D-01 ITU= 0 0 -1 -1 1 1 1 -1 0 1 1 1 1 0 -1 -1 1 1 1 1 ITU= 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00004 0.00093 0.00773 0.01537 0.02000 Eigenvalues --- 0.02215 0.02894 0.03192 0.03661 0.04233 Eigenvalues --- 0.04577 0.05123 0.05690 0.08757 0.09721 Eigenvalues --- 0.11478 0.12264 0.14000 0.14845 0.15527 Eigenvalues --- 0.15846 0.16052 0.16203 0.17639 0.21117 Eigenvalues --- 0.22284 0.26418 0.30521 0.30717 0.31091 Eigenvalues --- 0.31123 0.31208 0.31217 0.31254 0.31279 Eigenvalues --- 0.31553 0.31726 0.32545 0.35138 0.56429 Eigenvalues --- 0.61983 0.88496 RFO step: Lambda=-3.73219315D-04 EMin= 3.52932991D-05 Quartic linear search produced a step of -0.39692. Iteration 1 RMS(Cart)= 0.15158888 RMS(Int)= 0.02822944 Iteration 2 RMS(Cart)= 0.05526480 RMS(Int)= 0.00174613 Iteration 3 RMS(Cart)= 0.00247630 RMS(Int)= 0.00045244 Iteration 4 RMS(Cart)= 0.00000459 RMS(Int)= 0.00045243 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48717 -0.00115 -0.00123 0.00740 0.00618 2.49334 R2 2.02059 0.00151 0.00238 -0.00608 -0.00370 2.01689 R3 2.03150 -0.00082 -0.00042 -0.00423 -0.00465 2.02686 R4 2.48382 0.00329 -0.00009 0.00679 0.00671 2.49052 R5 2.03270 -0.00198 -0.00057 -0.00607 -0.00664 2.02606 R6 2.02994 0.00098 0.00038 -0.00366 -0.00328 2.02666 R7 2.86446 -0.00308 0.00144 -0.00484 -0.00340 2.86107 R8 2.03608 0.00008 -0.00080 0.00074 -0.00006 2.03602 R9 2.85189 0.00006 -0.00056 0.00363 0.00307 2.85496 R10 2.02890 0.00253 0.00179 0.00174 0.00354 2.03244 R11 2.91561 0.00000 0.00290 -0.00041 0.00250 2.91811 R12 2.05890 -0.00152 -0.00133 0.00116 -0.00017 2.05873 R13 2.05473 0.00035 -0.00108 0.00225 0.00117 2.05590 R14 2.04983 -0.00033 -0.00007 -0.00913 -0.00920 2.04063 R15 2.06235 -0.00161 -0.00217 -0.00156 -0.00373 2.05863 A1 2.15090 -0.00178 -0.00320 0.00399 0.00076 2.15166 A2 2.10842 0.00059 0.00320 -0.00683 -0.00365 2.10477 A3 2.02345 0.00120 0.00010 0.00313 0.00321 2.02666 A4 2.13782 -0.00196 -0.00348 -0.00229 -0.00577 2.13205 A5 2.11793 0.00173 0.00220 0.01070 0.01290 2.13083 A6 2.23766 -0.00486 -0.01337 0.03087 0.01720 2.25486 A7 2.06742 0.00237 0.00331 -0.01627 -0.01326 2.05417 A8 1.97737 0.00251 0.01027 -0.01660 -0.00663 1.97074 A9 2.18204 -0.00030 -0.00118 0.02094 0.01954 2.20157 A10 2.07770 0.00189 0.00187 0.01353 0.01519 2.09289 A11 2.02191 -0.00155 -0.00020 -0.03288 -0.03330 1.98861 A12 2.05175 -0.00570 -0.01548 0.03868 0.02294 2.07470 A13 1.88003 0.00100 0.00609 -0.01613 -0.01085 1.86918 A14 1.89369 0.00156 0.00448 -0.02251 -0.01798 1.87571 A15 1.87896 0.00255 0.00327 0.02768 0.03071 1.90967 A16 1.88832 0.00234 0.00210 -0.00907 -0.00670 1.88162 A17 1.86273 -0.00152 0.00068 -0.02408 -0.02344 1.83929 A18 1.99953 -0.00284 -0.00855 -0.03675 -0.04620 1.95333 A19 1.93875 0.00010 0.00072 -0.03593 -0.03655 1.90220 A20 1.87342 0.00103 0.00335 0.04035 0.04445 1.91786 A21 1.93219 0.00042 -0.00137 -0.00046 -0.00403 1.92815 A22 1.85472 0.00137 0.00473 0.02599 0.03115 1.88586 A23 1.85659 0.00023 0.00220 0.01573 0.01821 1.87480 A24 4.25575 -0.00023 -0.00128 0.00841 0.00713 4.26288 A25 3.20697 -0.00172 -0.01394 -0.06207 -0.07601 3.13096 D1 -0.06454 0.00091 0.01078 -0.02518 -0.01432 -0.07886 D2 3.12097 0.00034 0.00200 0.03567 0.03759 -3.12462 D3 3.10916 0.00031 0.00527 -0.03655 -0.03120 3.07796 D4 0.01148 -0.00025 -0.00351 0.02430 0.02071 0.03220 D5 -3.05700 -0.00135 -0.01647 -0.06718 -0.08397 -3.14098 D6 0.02250 -0.00056 -0.00285 -0.03617 -0.03870 -0.01620 D7 0.01921 0.00037 -0.00253 -0.00512 -0.00796 0.01125 D8 3.09872 0.00116 0.01110 0.02590 0.03731 3.13603 D9 0.04490 -0.00023 0.11808 0.20659 0.32469 0.36960 D10 -2.07964 -0.00044 0.11971 0.15594 0.27589 -1.80375 D11 2.19323 0.00002 0.11329 0.20403 0.31721 2.51044 D12 -3.13873 0.00032 0.12643 0.14827 0.27462 -2.86411 D13 1.01992 0.00011 0.12805 0.09763 0.22582 1.24574 D14 -0.99040 0.00057 0.12163 0.14571 0.26713 -0.72326 D15 -2.42319 0.00118 0.07319 0.12164 0.19376 -2.22943 D16 -0.21779 -0.00047 0.06513 0.06045 0.12626 -0.09153 D17 1.80515 0.00046 0.07013 0.08351 0.15336 1.95851 D18 0.77871 0.00030 0.05992 0.09009 0.14939 0.92810 D19 2.98412 -0.00135 0.05186 0.02891 0.08189 3.06601 D20 -1.27613 -0.00042 0.05686 0.05196 0.10899 -1.16714 D21 1.14704 -0.00034 0.01504 -0.04732 -0.03226 1.11478 D22 -1.06176 0.00147 0.02193 0.03187 0.05348 -1.00827 D23 -3.07070 0.00022 0.01738 -0.00086 0.01614 -3.05455 D24 -3.01105 -0.00092 0.01494 -0.01930 -0.00385 -3.01490 D25 1.06334 0.00088 0.02183 0.05990 0.08190 1.14523 D26 -0.94560 -0.00036 0.01728 0.02716 0.04456 -0.90104 D27 -1.00402 -0.00021 0.01852 -0.03783 -0.01911 -1.02313 D28 3.07037 0.00159 0.02541 0.04137 0.06664 3.13701 D29 1.06143 0.00034 0.02085 0.00863 0.02930 1.09073 Item Value Threshold Converged? Maximum Force 0.005701 0.000450 NO RMS Force 0.001593 0.000300 NO Maximum Displacement 0.786478 0.001800 NO RMS Displacement 0.186855 0.001200 NO Predicted change in Energy=-6.688902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123276 -1.907551 0.872382 2 6 0 0.164703 0.259527 -2.276247 3 6 0 -0.422614 -0.871831 1.480790 4 6 0 -0.216133 0.874999 -1.174842 5 6 0 -0.099606 0.600517 1.339067 6 6 0 0.623013 1.085922 0.063626 7 1 0 0.863181 -1.815108 0.108766 8 1 0 -0.486043 0.146162 -3.120741 9 1 0 -1.203754 1.295838 -1.109701 10 1 0 0.480867 0.886854 2.215382 11 1 0 -0.175815 -2.906978 1.121554 12 1 0 1.142608 -0.168195 -2.380807 13 1 0 -1.150087 -1.069522 2.250549 14 1 0 -1.035314 1.149501 1.420709 15 1 0 1.563714 0.569625 -0.057222 16 1 0 0.845694 2.145447 0.184312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.822540 0.000000 3 C 1.319421 3.967398 0.000000 4 C 3.471154 1.317928 3.185347 0.000000 5 C 2.560834 3.640966 1.514011 2.531533 0.000000 6 C 3.140812 2.523487 2.633342 1.510781 1.544198 7 H 1.067292 3.237325 2.103685 3.170055 2.876776 8 H 4.531449 1.072144 4.713218 2.095370 4.499518 9 H 3.993916 2.075440 3.466931 1.075521 2.774721 10 H 3.120932 4.546232 2.109236 3.461151 1.089433 11 H 1.072566 4.657012 2.081294 4.424750 3.515059 12 H 3.827223 1.072463 4.225750 2.094942 3.996433 13 H 2.055016 4.897646 1.077417 4.048054 2.173324 14 H 3.314899 3.987428 2.113006 2.735561 1.087933 15 H 3.012545 2.641489 2.896339 2.123719 2.171914 16 H 4.173981 3.174081 3.520430 2.142152 2.147990 6 7 8 9 10 6 C 0.000000 7 H 2.911305 0.000000 8 H 3.500479 4.012070 0.000000 9 H 2.181247 3.928724 2.425108 0.000000 10 H 2.165614 3.447403 5.473367 3.749852 0.000000 11 H 4.207207 1.815883 5.235931 4.868143 4.002605 12 H 2.796076 2.998063 1.816267 3.043768 4.761930 13 H 3.545766 3.032553 5.547035 4.109634 2.547284 14 H 2.143774 3.756912 4.683285 2.540228 1.731847 15 H 1.079854 2.491035 3.710252 3.048602 2.537306 16 H 1.089378 3.961314 4.085834 2.568373 2.417106 11 12 13 14 15 11 H 0.000000 12 H 4.637424 0.000000 13 H 2.366449 5.245789 0.000000 14 H 4.157313 4.575062 2.371892 0.000000 15 H 4.062296 2.474016 3.921394 3.045568 0.000000 16 H 5.239170 3.467122 4.311439 2.461458 1.748458 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 1.603474 1.317952 0.219412 2 6 0 -2.181404 0.861910 -0.060835 3 6 0 1.707057 0.118320 -0.320055 4 6 0 -1.462261 -0.194705 -0.382289 5 6 0 0.873060 -1.119717 -0.067187 6 6 0 -0.538215 -0.957191 0.538153 7 1 0 0.824254 1.590636 0.895854 8 1 0 -2.818947 1.354893 -0.767940 9 1 0 -1.515970 -0.597290 -1.378173 10 1 0 1.464557 -1.780627 0.565421 11 1 0 2.311322 2.087283 -0.020335 12 1 0 -2.158466 1.288908 0.922692 13 1 0 2.539367 -0.064024 -0.979477 14 1 0 0.770191 -1.643459 -1.015191 15 1 0 -0.485495 -0.444179 1.486901 16 1 0 -0.941073 -1.951557 0.727057 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4006915 2.4171130 1.8724080 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0866219796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999543 0.013564 -0.008401 0.025660 Ang= 3.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723333. 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(RHF) = -231.687319351 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0019 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 -0.003929188 0.006606985 0.001807681 2 6 -0.000431963 0.001214388 0.004006101 3 6 0.005067547 -0.005734695 0.001378468 4 6 -0.001591494 0.003152728 -0.001266163 5 6 -0.004853614 0.004383190 0.003065545 6 6 0.002405829 -0.008521409 -0.002616219 7 1 0.002380830 0.001526551 -0.003097203 8 1 -0.001240592 0.000958268 -0.000133880 9 1 -0.002025675 -0.000678450 -0.001824086 10 1 0.000992320 0.000570807 -0.001646162 11 1 -0.000040431 -0.000794700 -0.000098942 12 1 0.001965406 -0.000499664 0.000643298 13 1 -0.001215611 0.000317019 -0.000873936 14 1 0.000087233 0.000258310 -0.000230662 15 1 0.004072224 -0.000769380 0.001542386 16 1 -0.001642822 -0.001989948 -0.000656223 ------------------------------------------------------------------- Cartesian Forces: Max 0.008521409 RMS 0.002732085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011634627 RMS 0.002695437 Search for a local minimum. Step number 29 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 29 28 DE= 1.12D-03 DEPred=-6.69D-04 R=-1.68D+00 Trust test=-1.68D+00 RLast= 8.05D-01 DXMaxT set to 1.34D-01 ITU= -1 0 0 -1 -1 1 1 1 -1 0 1 1 1 1 0 -1 -1 1 1 1 ITU= 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00096 0.00758 0.01992 0.02092 Eigenvalues --- 0.02239 0.02852 0.03416 0.03834 0.04447 Eigenvalues --- 0.04681 0.05142 0.05589 0.09358 0.09994 Eigenvalues --- 0.11452 0.12762 0.14082 0.15280 0.15611 Eigenvalues --- 0.15951 0.16100 0.16200 0.17914 0.21421 Eigenvalues --- 0.22504 0.26701 0.30430 0.30699 0.31091 Eigenvalues --- 0.31162 0.31192 0.31215 0.31261 0.31298 Eigenvalues --- 0.31600 0.31834 0.32652 0.35512 0.56166 Eigenvalues --- 0.62711 0.85657 RFO step: Lambda=-7.82942961D-04 EMin= 2.23314599D-04 Quartic linear search produced a step of -0.78243. Iteration 1 RMS(Cart)= 0.06219820 RMS(Int)= 0.00240245 Iteration 2 RMS(Cart)= 0.00438858 RMS(Int)= 0.00025950 Iteration 3 RMS(Cart)= 0.00001771 RMS(Int)= 0.00025933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49334 -0.00578 -0.00483 -0.00622 -0.01105 2.48229 R2 2.01689 0.00400 0.00289 0.00734 0.01023 2.02712 R3 2.02686 0.00073 0.00364 0.00045 0.00409 2.03094 R4 2.49052 -0.00447 -0.00525 -0.00345 -0.00870 2.48183 R5 2.02606 0.00076 0.00520 -0.00011 0.00509 2.03115 R6 2.02666 0.00193 0.00256 0.00355 0.00611 2.03277 R7 2.86107 -0.00243 0.00266 0.00185 0.00451 2.86557 R8 2.03602 0.00014 0.00005 -0.00112 -0.00108 2.03495 R9 2.85496 0.00010 -0.00240 -0.00293 -0.00534 2.84963 R10 2.03244 0.00148 -0.00277 0.00300 0.00023 2.03267 R11 2.91811 -0.00128 -0.00195 0.00521 0.00326 2.92137 R12 2.05873 -0.00065 0.00013 -0.00270 -0.00257 2.05616 R13 2.05590 0.00004 -0.00091 -0.00288 -0.00379 2.05210 R14 2.04063 0.00374 0.00720 0.00338 0.01058 2.05121 R15 2.05863 -0.00234 0.00292 -0.00430 -0.00138 2.05725 A1 2.15166 -0.00180 -0.00060 -0.00585 -0.00643 2.14524 A2 2.10477 0.00123 0.00286 0.00707 0.00995 2.11472 A3 2.02666 0.00056 -0.00251 -0.00110 -0.00359 2.02307 A4 2.13205 -0.00114 0.00452 -0.00527 -0.00075 2.13130 A5 2.13083 -0.00034 -0.01010 -0.00216 -0.01226 2.11858 A6 2.25486 -0.00886 -0.01345 -0.03113 -0.04522 2.20964 A7 2.05417 0.00477 0.01037 0.01329 0.02303 2.07720 A8 1.97074 0.00418 0.00519 0.02102 0.02558 1.99632 A9 2.20157 -0.00403 -0.01529 -0.01281 -0.02794 2.17363 A10 2.09289 -0.00033 -0.01188 0.00098 -0.01075 2.08214 A11 1.98861 0.00436 0.02605 0.01203 0.03824 2.02685 A12 2.07470 -0.01163 -0.01795 -0.03756 -0.05576 2.01893 A13 1.86918 0.00479 0.00849 0.01439 0.02165 1.89083 A14 1.87571 0.00396 0.01407 0.01185 0.02597 1.90168 A15 1.90967 0.00107 -0.02403 -0.00507 -0.02935 1.88032 A16 1.88162 0.00382 0.00524 0.01285 0.01851 1.90013 A17 1.83929 -0.00099 0.01834 0.00872 0.02685 1.86614 A18 1.95333 0.00111 0.03615 -0.00415 0.03179 1.98512 A19 1.90220 0.00183 0.02859 0.01332 0.04189 1.94409 A20 1.91786 -0.00166 -0.03478 -0.00858 -0.04347 1.87439 A21 1.92815 -0.00099 0.00316 0.00491 0.00795 1.93611 A22 1.88586 -0.00052 -0.02437 -0.00203 -0.02657 1.85930 A23 1.87480 0.00014 -0.01425 -0.00376 -0.01776 1.85704 A24 4.26288 -0.00148 -0.00558 -0.00743 -0.01301 4.24987 A25 3.13096 0.00020 0.05947 -0.01083 0.04865 3.17961 D1 -0.07886 0.00034 0.01120 0.02911 0.04030 -0.03856 D2 -3.12462 -0.00116 -0.02941 -0.01677 -0.04617 3.11240 D3 3.07796 0.00081 0.02441 0.02046 0.04486 3.12282 D4 0.03220 -0.00069 -0.01621 -0.02542 -0.04161 -0.00941 D5 -3.14098 0.00023 0.06570 -0.01386 0.05195 -3.08903 D6 -0.01620 0.00037 0.03028 0.00105 0.03123 0.01503 D7 0.01125 0.00003 0.00623 -0.00303 0.00330 0.01455 D8 3.13603 0.00017 -0.02919 0.01188 -0.01742 3.11861 D9 0.36960 -0.00237 -0.25405 0.14570 -0.10840 0.26120 D10 -1.80375 0.00070 -0.21587 0.16823 -0.04732 -1.85107 D11 2.51044 -0.00227 -0.24819 0.14593 -0.10257 2.40787 D12 -2.86411 -0.00087 -0.21487 0.18962 -0.02528 -2.88939 D13 1.24574 0.00220 -0.17669 0.21215 0.03580 1.28154 D14 -0.72326 -0.00076 -0.20901 0.18984 -0.01945 -0.74271 D15 -2.22943 -0.00068 -0.15160 0.09269 -0.05883 -2.28827 D16 -0.09153 0.00008 -0.09879 0.10542 0.00681 -0.08471 D17 1.95851 0.00037 -0.11999 0.10374 -0.01631 1.94220 D18 0.92810 -0.00078 -0.11689 0.07863 -0.03832 0.88979 D19 3.06601 -0.00002 -0.06407 0.09135 0.02733 3.09334 D20 -1.16714 0.00027 -0.08528 0.08968 0.00421 -1.16294 D21 1.11478 0.00206 0.02524 0.06365 0.08852 1.20330 D22 -1.00827 -0.00035 -0.04185 0.04604 0.00382 -1.00445 D23 -3.05455 0.00034 -0.01263 0.04902 0.03610 -3.01846 D24 -3.01490 0.00051 0.00301 0.04957 0.05293 -2.96197 D25 1.14523 -0.00190 -0.06408 0.03195 -0.03176 1.11347 D26 -0.90104 -0.00121 -0.03486 0.03493 0.00051 -0.90054 D27 -1.02313 0.00192 0.01495 0.06405 0.07893 -0.94419 D28 3.13701 -0.00049 -0.05214 0.04644 -0.00577 3.13124 D29 1.09073 0.00021 -0.02292 0.04942 0.02651 1.11724 Item Value Threshold Converged? Maximum Force 0.011635 0.000450 NO RMS Force 0.002695 0.000300 NO Maximum Displacement 0.237799 0.001800 NO RMS Displacement 0.063502 0.001200 NO Predicted change in Energy=-5.777474D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123371 -1.849642 0.846054 2 6 0 0.165572 0.238926 -2.265854 3 6 0 -0.409857 -0.867053 1.535732 4 6 0 -0.232291 0.849035 -1.173016 5 6 0 -0.122999 0.612843 1.371197 6 6 0 0.607434 1.012800 0.068748 7 1 0 0.817673 -1.689270 0.044228 8 1 0 -0.448511 0.185709 -3.146391 9 1 0 -1.208429 1.300172 -1.147690 10 1 0 0.491005 0.937691 2.208677 11 1 0 -0.131985 -2.873788 1.048446 12 1 0 1.142737 -0.205431 -2.335270 13 1 0 -1.121172 -1.098533 2.310359 14 1 0 -1.057626 1.162330 1.432635 15 1 0 1.553905 0.489113 -0.021522 16 1 0 0.848862 2.070303 0.161244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.748049 0.000000 3 C 1.313571 4.000795 0.000000 4 C 3.389100 1.313326 3.211511 0.000000 5 C 2.529883 3.667591 1.516395 2.557489 0.000000 6 C 3.005344 2.498897 2.592445 1.507957 1.545921 7 H 1.072706 3.078905 2.099394 3.004514 2.818765 8 H 4.517667 1.074837 4.799174 2.093074 4.549395 9 H 3.958540 2.065046 3.540527 1.075645 2.827608 10 H 3.124280 4.540442 2.126384 3.459316 1.088072 11 H 1.074729 4.556546 2.083661 4.336400 3.501549 12 H 3.723353 1.075696 4.222907 2.086489 4.001194 13 H 2.063308 4.938242 1.076847 4.088647 2.192530 14 H 3.287979 4.003462 2.132751 2.751136 1.085927 15 H 2.875568 2.650866 2.849665 2.155453 2.183342 16 H 4.044907 3.116349 3.478743 2.107282 2.129011 6 7 8 9 10 6 C 0.000000 7 H 2.710348 0.000000 8 H 3.483707 3.911371 0.000000 9 H 2.204464 3.802963 2.411287 0.000000 10 H 2.144411 3.419427 5.488617 3.779507 0.000000 11 H 4.075796 1.820271 5.201670 4.837736 4.032570 12 H 2.747714 2.823023 1.828382 3.034002 4.730638 13 H 3.531377 3.040303 5.646049 4.209454 2.599166 14 H 2.157538 3.684568 4.721470 2.588401 1.746700 15 H 1.085452 2.300373 3.723779 3.091369 2.510930 16 H 1.088649 3.761523 4.021855 2.557119 2.367035 11 12 13 14 15 11 H 0.000000 12 H 4.493838 0.000000 13 H 2.392163 5.244500 0.000000 14 H 4.158684 4.572688 2.426096 0.000000 15 H 3.911030 2.450485 3.887715 3.063966 0.000000 16 H 5.117931 3.390857 4.305955 2.464862 1.740877 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 1.490315 1.343401 0.196574 2 6 0 -2.206792 0.784923 -0.062986 3 6 0 1.736619 0.154528 -0.304808 4 6 0 -1.449743 -0.237914 -0.387804 5 6 0 0.933350 -1.109989 -0.069840 6 6 0 -0.470951 -0.907133 0.543885 7 1 0 0.642093 1.548612 0.820358 8 1 0 -2.926141 1.202385 -0.743821 9 1 0 -1.538305 -0.667406 -1.369998 10 1 0 1.498063 -1.754642 0.600550 11 1 0 2.130660 2.180050 -0.015607 12 1 0 -2.160916 1.227131 0.916540 13 1 0 2.592091 0.025037 -0.945901 14 1 0 0.831913 -1.643366 -1.010296 15 1 0 -0.407470 -0.384634 1.493184 16 1 0 -0.858780 -1.900064 0.764869 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5516579 2.4400435 1.9005832 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1188320807 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999716 0.021086 -0.008582 0.007030 Ang= 2.73 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999804 0.006987 -0.000144 -0.018509 Ang= 2.27 deg. Keep R1 ints in memory in canonical form, NReq=4723374. 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(RHF) = -231.688383767 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0018 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 0.000907521 -0.003389318 -0.001910197 2 6 0.002553921 0.000680122 -0.004956657 3 6 -0.001952148 0.003644215 0.000499553 4 6 0.000468684 -0.002197212 0.000799273 5 6 0.002525712 -0.003081956 -0.002274077 6 6 0.000037157 0.006580993 0.002346096 7 1 -0.000659986 0.000088073 0.001018236 8 1 0.000284818 -0.001025897 0.001432817 9 1 -0.000655400 0.000298220 0.002105819 10 1 -0.001965973 -0.000075730 0.001065528 11 1 0.000183189 0.000774238 -0.000009205 12 1 -0.001096216 -0.000995015 -0.000662890 13 1 0.001022899 -0.000284259 0.000805793 14 1 -0.000074744 0.000165638 0.000244625 15 1 -0.002543036 -0.001140521 -0.000677326 16 1 0.000963601 -0.000041589 0.000172613 ------------------------------------------------------------------- Cartesian Forces: Max 0.006580993 RMS 0.001878333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004634596 RMS 0.001145490 Search for a local minimum. Step number 30 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 30 28 DE= 5.78D-05 DEPred=-5.78D-04 R=-1.00D-01 Trust test=-1.00D-01 RLast= 6.80D-01 DXMaxT set to 6.70D-02 ITU= -1 -1 0 0 -1 -1 1 1 1 -1 0 1 1 1 1 0 -1 -1 1 1 ITU= 1 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54942. Iteration 1 RMS(Cart)= 0.09332680 RMS(Int)= 0.00439391 Iteration 2 RMS(Cart)= 0.00603298 RMS(Int)= 0.00001482 Iteration 3 RMS(Cart)= 0.00001384 RMS(Int)= 0.00001117 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48229 0.00254 0.00268 0.00000 0.00268 2.48497 R2 2.02712 -0.00118 -0.00359 0.00000 -0.00359 2.02353 R3 2.03094 -0.00078 0.00031 0.00000 0.00031 2.03125 R4 2.48183 0.00463 0.00109 0.00000 0.00109 2.48292 R5 2.03115 -0.00129 0.00085 0.00000 0.00085 2.03200 R6 2.03277 -0.00054 -0.00156 0.00000 -0.00156 2.03121 R7 2.86557 -0.00067 -0.00061 0.00000 -0.00061 2.86496 R8 2.03495 -0.00003 0.00062 0.00000 0.00062 2.03557 R9 2.84963 0.00054 0.00124 0.00000 0.00124 2.85087 R10 2.03267 0.00077 -0.00207 0.00000 -0.00207 2.03060 R11 2.92137 0.00009 -0.00316 0.00000 -0.00316 2.91821 R12 2.05616 -0.00031 0.00150 0.00000 0.00150 2.05766 R13 2.05210 0.00016 0.00144 0.00000 0.00144 2.05355 R14 2.05121 -0.00161 -0.00076 0.00000 -0.00076 2.05045 R15 2.05725 0.00019 0.00281 0.00000 0.00281 2.06005 A1 2.14524 -0.00029 0.00311 0.00000 0.00312 2.14835 A2 2.11472 0.00004 -0.00346 0.00000 -0.00346 2.11126 A3 2.02307 0.00026 0.00021 0.00000 0.00021 2.02329 A4 2.13130 -0.00068 0.00358 0.00000 0.00358 2.13488 A5 2.11858 0.00149 -0.00036 0.00000 -0.00036 2.11822 A6 2.20964 0.00123 0.01540 0.00000 0.01544 2.22507 A7 2.07720 -0.00083 -0.00537 0.00000 -0.00533 2.07186 A8 1.99632 -0.00041 -0.01041 0.00000 -0.01037 1.98595 A9 2.17363 0.00281 0.00462 0.00000 0.00464 2.17827 A10 2.08214 0.00057 -0.00244 0.00000 -0.00242 2.07972 A11 2.02685 -0.00337 -0.00272 0.00000 -0.00270 2.02416 A12 2.01893 0.00197 0.01803 0.00000 0.01803 2.03697 A13 1.89083 -0.00125 -0.00593 0.00000 -0.00590 1.88493 A14 1.90168 -0.00073 -0.00439 0.00000 -0.00439 1.89728 A15 1.88032 0.00085 -0.00074 0.00000 -0.00074 1.87958 A16 1.90013 -0.00057 -0.00649 0.00000 -0.00650 1.89363 A17 1.86614 -0.00043 -0.00187 0.00000 -0.00185 1.86429 A18 1.98512 -0.00173 0.00792 0.00000 0.00792 1.99304 A19 1.94409 -0.00071 -0.00294 0.00000 -0.00294 1.94115 A20 1.87439 0.00142 -0.00054 0.00000 -0.00054 1.87386 A21 1.93611 0.00042 -0.00215 0.00000 -0.00215 1.93395 A22 1.85930 0.00073 -0.00252 0.00000 -0.00251 1.85679 A23 1.85704 0.00012 -0.00024 0.00000 -0.00024 1.85680 A24 4.24987 0.00081 0.00323 0.00000 0.00323 4.25310 A25 3.17961 -0.00098 0.01503 0.00000 0.01503 3.19464 D1 -0.03856 -0.00011 -0.01427 0.00000 -0.01427 -0.05283 D2 3.11240 0.00037 0.00471 0.00000 0.00470 3.11710 D3 3.12282 -0.00031 -0.00750 0.00000 -0.00750 3.11532 D4 -0.00941 0.00016 0.01148 0.00000 0.01147 0.00206 D5 -3.08903 -0.00071 0.01759 0.00000 0.01760 -3.07143 D6 0.01503 -0.00044 0.00410 0.00000 0.00410 0.01913 D7 0.01455 0.00027 0.00256 0.00000 0.00256 0.01711 D8 3.11861 0.00054 -0.01093 0.00000 -0.01093 3.10768 D9 0.26120 0.00029 -0.11884 0.00000 -0.11882 0.14237 D10 -1.85107 -0.00119 -0.12558 0.00000 -0.12559 -1.97666 D11 2.40787 0.00038 -0.11793 0.00000 -0.11792 2.28996 D12 -2.88939 -0.00016 -0.13699 0.00000 -0.13699 -3.02638 D13 1.28154 -0.00165 -0.14374 0.00000 -0.14376 1.13778 D14 -0.74271 -0.00007 -0.13608 0.00000 -0.13608 -0.87879 D15 -2.28827 0.00066 -0.07413 0.00000 -0.07413 -2.36240 D16 -0.08471 -0.00076 -0.07311 0.00000 -0.07311 -0.15783 D17 1.94220 -0.00017 -0.07530 0.00000 -0.07530 1.86690 D18 0.88979 0.00032 -0.06103 0.00000 -0.06103 0.82876 D19 3.09334 -0.00110 -0.06001 0.00000 -0.06001 3.03333 D20 -1.16294 -0.00051 -0.06219 0.00000 -0.06219 -1.22513 D21 1.20330 -0.00121 -0.03091 0.00000 -0.03090 1.17240 D22 -1.00445 0.00079 -0.03148 0.00000 -0.03147 -1.03592 D23 -3.01846 0.00002 -0.02870 0.00000 -0.02869 -3.04714 D24 -2.96197 -0.00087 -0.02697 0.00000 -0.02698 -2.98894 D25 1.11347 0.00114 -0.02754 0.00000 -0.02755 1.08592 D26 -0.90054 0.00037 -0.02476 0.00000 -0.02476 -0.92530 D27 -0.94419 -0.00122 -0.03287 0.00000 -0.03287 -0.97707 D28 3.13124 0.00079 -0.03344 0.00000 -0.03345 3.09779 D29 1.11724 0.00002 -0.03066 0.00000 -0.03066 1.08657 Item Value Threshold Converged? Maximum Force 0.004635 0.000450 NO RMS Force 0.001145 0.000300 NO Maximum Displacement 0.376486 0.001800 NO RMS Displacement 0.093779 0.001200 NO Predicted change in Energy=-1.692117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041054 -1.863524 0.831176 2 6 0 0.225072 0.263729 -2.288879 3 6 0 -0.385813 -0.865263 1.573104 4 6 0 -0.224008 0.801562 -1.177390 5 6 0 -0.112840 0.613010 1.376460 6 6 0 0.599338 1.019266 0.067850 7 1 0 0.618445 -1.724528 -0.059850 8 1 0 -0.379575 0.184735 -3.174547 9 1 0 -1.235946 1.161200 -1.141362 10 1 0 0.501744 0.955148 2.207641 11 1 0 -0.198083 -2.880950 1.082273 12 1 0 1.240151 -0.079354 -2.374082 13 1 0 -0.981318 -1.085097 2.443367 14 1 0 -1.054107 1.152508 1.438529 15 1 0 1.566684 0.534150 -0.011143 16 1 0 0.796890 2.088612 0.144430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.780716 0.000000 3 C 1.314989 4.069732 0.000000 4 C 3.347727 1.313905 3.220203 0.000000 5 C 2.540519 3.697417 1.516072 2.563213 0.000000 6 C 3.033945 2.503016 2.605333 1.508615 1.544248 7 H 1.070807 3.012720 2.100812 2.887863 2.839339 8 H 4.518641 1.075288 4.862379 2.096023 4.578890 9 H 3.830220 2.063207 3.492507 1.074549 2.810926 10 H 3.170458 4.557774 2.122331 3.465364 1.088868 11 H 1.074892 4.629550 2.083063 4.320607 3.507360 12 H 3.859375 1.074872 4.340701 2.086108 4.046791 13 H 2.061638 5.066445 1.077177 4.152455 2.185432 14 H 3.265686 4.039778 2.129819 2.766815 1.086690 15 H 2.964100 2.657279 2.877575 2.153653 2.180014 16 H 4.081946 3.094862 3.487875 2.108540 2.126713 6 7 8 9 10 6 C 0.000000 7 H 2.746830 0.000000 8 H 3.488245 3.787172 0.000000 9 H 2.202409 3.596645 2.412612 0.000000 10 H 2.142975 3.512235 5.508014 3.778604 0.000000 11 H 4.108117 1.818922 5.248989 4.728709 4.058554 12 H 2.753296 2.906679 1.825924 3.031439 4.754748 13 H 3.545405 3.038784 5.790987 4.238038 2.533306 14 H 2.151835 3.649645 4.761518 2.586306 1.746756 15 H 1.085051 2.450133 3.730569 3.086312 2.496866 16 H 1.090134 3.822775 4.003052 2.577940 2.372487 11 12 13 14 15 11 H 0.000000 12 H 4.675879 0.000000 13 H 2.385608 5.399468 0.000000 14 H 4.138657 4.617045 2.453951 0.000000 15 H 3.996607 2.463025 3.890873 3.058179 0.000000 16 H 5.154228 3.352530 4.303436 2.444826 1.741590 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 1.471210 1.370772 0.175042 2 6 0 -2.252072 0.746373 -0.027707 3 6 0 1.769464 0.160425 -0.243650 4 6 0 -1.426038 -0.200818 -0.410907 5 6 0 0.949207 -1.103127 -0.073099 6 6 0 -0.474282 -0.934324 0.501259 7 1 0 0.549893 1.609102 0.665959 8 1 0 -2.958635 1.199549 -0.699753 9 1 0 -1.441034 -0.525844 -1.435011 10 1 0 1.496049 -1.772420 0.589202 11 1 0 2.145539 2.192679 0.016477 12 1 0 -2.288721 1.076957 0.994409 13 1 0 2.707476 0.004468 -0.749735 14 1 0 0.875789 -1.603465 -1.034955 15 1 0 -0.441414 -0.476664 1.484520 16 1 0 -0.869882 -1.940170 0.643268 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6126876 2.4101141 1.8711796 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7255676792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.010349 -0.003445 0.001798 Ang= 1.27 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999915 -0.010758 0.005178 -0.005249 Ang= -1.49 deg. Keep R1 ints in memory in canonical form, NReq=4723291. 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(RHF) = -231.688654473 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0018 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 -0.000540816 -0.001605387 -0.001131842 2 6 0.003036384 0.001916064 -0.004768072 3 6 0.000354912 0.002192131 0.001224775 4 6 -0.000295394 -0.001226310 0.000380315 5 6 0.001191500 -0.002405697 -0.002082689 6 6 0.001089997 0.004869805 0.001658553 7 1 0.000409865 0.000985623 0.000101319 8 1 -0.000036992 -0.001173054 0.002167029 9 1 -0.001658928 0.000270964 0.002100680 10 1 -0.002110535 -0.000156555 0.000412117 11 1 0.000120769 0.000823573 0.000004255 12 1 -0.000244307 -0.001692973 -0.000411836 13 1 0.000255859 -0.000093527 0.000211495 14 1 -0.000213244 0.000077845 0.000860725 15 1 -0.001900560 -0.001872438 -0.000676021 16 1 0.000541490 -0.000910065 -0.000050801 ------------------------------------------------------------------- Cartesian Forces: Max 0.004869805 RMS 0.001578838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003879244 RMS 0.001113485 Search for a local minimum. Step number 31 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 27 29 30 28 31 ITU= 0 -1 -1 0 0 -1 -1 1 1 1 -1 0 1 1 1 1 0 -1 -1 1 ITU= 1 1 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.00125 0.00601 0.01989 0.02208 Eigenvalues --- 0.02255 0.02529 0.03465 0.03986 0.04419 Eigenvalues --- 0.04827 0.05296 0.05620 0.09664 0.09885 Eigenvalues --- 0.11262 0.12668 0.13408 0.15208 0.15495 Eigenvalues --- 0.15909 0.16199 0.16644 0.17964 0.21867 Eigenvalues --- 0.22406 0.25164 0.30419 0.30734 0.31093 Eigenvalues --- 0.31136 0.31178 0.31213 0.31247 0.31277 Eigenvalues --- 0.31622 0.31900 0.32677 0.36075 0.48278 Eigenvalues --- 0.64427 0.72963 RFO step: Lambda=-1.08069089D-03 EMin= 8.82757299D-04 Quartic linear search produced a step of 0.00161. Maximum step size ( 0.067) exceeded in Quadratic search. -- Step size scaled by 0.652 Iteration 1 RMS(Cart)= 0.03795100 RMS(Int)= 0.00077636 Iteration 2 RMS(Cart)= 0.00085203 RMS(Int)= 0.00008449 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00008449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48497 0.00042 0.00000 0.00395 0.00395 2.48892 R2 2.02353 0.00026 0.00000 0.00360 0.00361 2.02714 R3 2.03125 -0.00081 0.00000 0.00020 0.00020 2.03146 R4 2.48292 0.00388 0.00000 0.00549 0.00549 2.48841 R5 2.03200 -0.00168 0.00000 0.00070 0.00070 2.03270 R6 2.03121 0.00034 0.00000 0.00111 0.00112 2.03233 R7 2.86496 -0.00230 0.00000 0.00704 0.00704 2.87200 R8 2.03557 0.00005 0.00000 -0.00052 -0.00052 2.03505 R9 2.85087 0.00028 0.00000 0.00604 0.00603 2.85690 R10 2.03060 0.00172 0.00000 0.00329 0.00329 2.03389 R11 2.91821 -0.00005 0.00000 0.00408 0.00408 2.92229 R12 2.05766 -0.00093 0.00000 -0.00362 -0.00362 2.05404 R13 2.05355 0.00027 0.00000 0.00144 0.00144 2.05499 R14 2.05045 -0.00081 0.00000 -0.00302 -0.00302 2.04743 R15 2.06005 -0.00080 0.00000 -0.00167 -0.00167 2.05838 A1 2.14835 -0.00118 0.00000 -0.00687 -0.00687 2.14148 A2 2.11126 0.00039 0.00000 0.00028 0.00028 2.11154 A3 2.02329 0.00080 0.00000 0.00667 0.00666 2.02995 A4 2.13488 -0.00137 0.00000 -0.00731 -0.00732 2.12757 A5 2.11822 0.00161 0.00000 0.00192 0.00192 2.12014 A6 2.22507 -0.00232 -0.00002 -0.00893 -0.00895 2.21612 A7 2.07186 0.00110 0.00001 -0.00304 -0.00303 2.06884 A8 1.98595 0.00122 0.00001 0.01198 0.01200 1.99794 A9 2.17827 0.00111 -0.00001 -0.00194 -0.00204 2.17623 A10 2.07972 0.00130 0.00000 0.00256 0.00247 2.08219 A11 2.02416 -0.00239 0.00000 0.00045 0.00036 2.02452 A12 2.03697 -0.00229 -0.00002 -0.01558 -0.01563 2.02134 A13 1.88493 -0.00004 0.00001 0.00679 0.00685 1.89179 A14 1.89728 0.00053 0.00001 0.00670 0.00655 1.90383 A15 1.87958 0.00178 0.00000 0.01636 0.01643 1.89602 A16 1.89363 0.00111 0.00001 -0.00951 -0.00954 1.88410 A17 1.86429 -0.00104 0.00000 -0.00392 -0.00390 1.86039 A18 1.99304 -0.00221 -0.00001 -0.00077 -0.00107 1.99197 A19 1.94115 -0.00030 0.00000 -0.01263 -0.01299 1.92816 A20 1.87386 0.00116 0.00000 0.00690 0.00681 1.88067 A21 1.93395 0.00039 0.00000 -0.02533 -0.02553 1.90842 A22 1.85679 0.00102 0.00000 0.01958 0.01960 1.87639 A23 1.85680 0.00021 0.00000 0.01670 0.01692 1.87372 A24 4.25310 0.00024 0.00000 -0.00539 -0.00540 4.24771 A25 3.19464 -0.00137 -0.00002 -0.02548 -0.02550 3.16914 D1 -0.05283 0.00034 0.00002 0.03208 0.03209 -0.02073 D2 3.11710 0.00025 -0.00001 0.03088 0.03087 -3.13521 D3 3.11532 0.00001 0.00001 0.02821 0.02822 -3.13965 D4 0.00206 -0.00009 -0.00002 0.02701 0.02700 0.02906 D5 -3.07143 -0.00105 -0.00002 -0.01837 -0.01841 -3.08984 D6 0.01913 -0.00053 -0.00001 0.00787 0.00788 0.02701 D7 0.01711 0.00032 0.00000 0.00711 0.00710 0.02421 D8 3.10768 0.00084 0.00001 0.03336 0.03338 3.14106 D9 0.14237 -0.00009 0.00016 -0.04682 -0.04665 0.09572 D10 -1.97666 -0.00081 0.00017 -0.06295 -0.06277 -2.03943 D11 2.28996 0.00015 0.00016 -0.06543 -0.06531 2.22465 D12 -3.02638 0.00000 0.00018 -0.04586 -0.04566 -3.07204 D13 1.13778 -0.00072 0.00019 -0.06199 -0.06178 1.07599 D14 -0.87879 0.00024 0.00018 -0.06447 -0.06432 -0.94311 D15 -2.36240 0.00087 0.00010 -0.05375 -0.05369 -2.41608 D16 -0.15783 -0.00065 0.00010 -0.09957 -0.09944 -0.25726 D17 1.86690 0.00012 0.00010 -0.08229 -0.08221 1.78469 D18 0.82876 0.00027 0.00008 -0.07930 -0.07924 0.74951 D19 3.03333 -0.00125 0.00008 -0.12513 -0.12499 2.90834 D20 -1.22513 -0.00048 0.00008 -0.10784 -0.10777 -1.33290 D21 1.17240 -0.00069 0.00004 0.01758 0.01774 1.19014 D22 -1.03592 0.00117 0.00004 0.05668 0.05664 -0.97928 D23 -3.04714 0.00016 0.00004 0.03876 0.03893 -3.00821 D24 -2.98894 -0.00091 0.00004 0.02871 0.02881 -2.96014 D25 1.08592 0.00095 0.00004 0.06781 0.06771 1.15363 D26 -0.92530 -0.00006 0.00003 0.04989 0.05000 -0.87530 D27 -0.97707 -0.00064 0.00004 0.02778 0.02782 -0.94925 D28 3.09779 0.00123 0.00004 0.06687 0.06672 -3.11867 D29 1.08657 0.00021 0.00004 0.04895 0.04901 1.13558 Item Value Threshold Converged? Maximum Force 0.003879 0.000450 NO RMS Force 0.001113 0.000300 NO Maximum Displacement 0.135049 0.001800 NO RMS Displacement 0.037935 0.001200 NO Predicted change in Energy=-5.307890D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030458 -1.846615 0.820861 2 6 0 0.238402 0.280586 -2.299300 3 6 0 -0.378172 -0.857831 1.588993 4 6 0 -0.223405 0.785627 -1.174285 5 6 0 -0.117765 0.625579 1.385353 6 6 0 0.602957 1.008656 0.071889 7 1 0 0.598934 -1.687741 -0.074858 8 1 0 -0.378946 0.184484 -3.174909 9 1 0 -1.254271 1.089735 -1.117437 10 1 0 0.471547 0.988534 2.223468 11 1 0 -0.212289 -2.867020 1.056386 12 1 0 1.262336 -0.034095 -2.394980 13 1 0 -0.940012 -1.094413 2.476735 14 1 0 -1.064195 1.160228 1.416555 15 1 0 1.540443 0.469475 0.006507 16 1 0 0.841669 2.070017 0.126599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.782014 0.000000 3 C 1.317080 4.098168 0.000000 4 C 3.312666 1.316811 3.218791 0.000000 5 C 2.540151 3.717868 1.519799 2.566811 0.000000 6 C 3.006873 2.507094 2.597690 1.511808 1.546407 7 H 1.072715 2.992062 2.100450 2.828875 2.827954 8 H 4.501017 1.075660 4.876596 2.094770 4.588983 9 H 3.745622 2.068718 3.447510 1.076289 2.787659 10 H 3.193734 4.583773 2.129235 3.474025 1.086951 11 H 1.075000 4.622897 2.085193 4.279936 3.509331 12 H 3.891579 1.075463 4.386553 2.090327 4.078083 13 H 2.061442 5.107817 1.076903 4.168696 2.196720 14 H 3.254877 4.034613 2.138440 2.749491 1.087452 15 H 2.882273 2.654757 2.819057 2.146015 2.162230 16 H 4.059565 3.074244 3.492693 2.115736 2.142749 6 7 8 9 10 6 C 0.000000 7 H 2.700390 0.000000 8 H 3.490714 3.751239 0.000000 9 H 2.206890 3.497959 2.412232 0.000000 10 H 2.155682 3.530011 5.523794 3.761693 0.000000 11 H 4.081020 1.824416 5.219512 4.633265 4.085953 12 H 2.758179 2.925340 1.830266 3.037832 4.795954 13 H 3.547807 3.038260 5.821636 4.217503 2.528895 14 H 2.147206 3.619563 4.743751 2.542088 1.743299 15 H 1.083453 2.355130 3.726484 3.075451 2.515328 16 H 1.089249 3.770975 3.993130 2.627078 2.388191 11 12 13 14 15 11 H 0.000000 12 H 4.702330 0.000000 13 H 2.385186 5.450525 0.000000 14 H 4.132093 4.622439 2.494556 0.000000 15 H 3.912354 2.469426 3.834114 3.041301 0.000000 16 H 5.133193 3.310983 4.325638 2.474675 1.750555 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 1.438040 1.380954 0.172345 2 6 0 -2.278778 0.709492 -0.022688 3 6 0 1.778978 0.173733 -0.229000 4 6 0 -1.412464 -0.200885 -0.416015 5 6 0 0.967189 -1.102406 -0.079818 6 6 0 -0.456335 -0.931101 0.499499 7 1 0 0.500617 1.589535 0.650310 8 1 0 -2.971260 1.168053 -0.706234 9 1 0 -1.376274 -0.479438 -1.455003 10 1 0 1.520661 -1.788571 0.556034 11 1 0 2.089815 2.221173 0.014717 12 1 0 -2.345259 1.013701 1.006709 13 1 0 2.739869 0.039180 -0.696231 14 1 0 0.878089 -1.582685 -1.051387 15 1 0 -0.395530 -0.432535 1.459502 16 1 0 -0.860504 -1.927134 0.675654 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6589386 2.4052354 1.8720101 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7658289959 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.001634 0.001155 -0.006285 Ang= -0.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723335. 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(RHF) = -231.688861293 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0019 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 -0.000249761 0.000965051 -0.000493967 2 6 0.000260455 0.002336484 -0.000926910 3 6 0.001596620 0.001515927 -0.000379001 4 6 -0.000562293 -0.003013681 -0.000258705 5 6 -0.001629225 -0.001872801 -0.004317103 6 6 0.001330592 0.000552058 0.002180636 7 1 -0.001690833 -0.000356251 0.000726638 8 1 0.000987164 -0.000916289 0.001830492 9 1 -0.000003599 0.001049646 0.001037573 10 1 -0.000266069 -0.000059085 0.000140789 11 1 0.001265524 0.000884652 0.000312009 12 1 -0.000527292 -0.000525025 -0.000798416 13 1 -0.001028198 0.001052976 -0.000278494 14 1 -0.000746884 -0.001197164 0.001949170 15 1 0.000885671 0.000786037 -0.001592272 16 1 0.000378129 -0.001202535 0.000867562 ------------------------------------------------------------------- Cartesian Forces: Max 0.004317103 RMS 0.001312175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003961934 RMS 0.001099971 Search for a local minimum. Step number 32 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 26 28 31 32 DE= -2.07D-04 DEPred=-5.31D-04 R= 3.90D-01 Trust test= 3.90D-01 RLast= 3.20D-01 DXMaxT set to 6.70D-02 ITU= 0 0 -1 -1 0 0 -1 -1 1 1 1 -1 0 1 1 1 1 0 -1 -1 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00091 0.00154 0.00611 0.01996 0.02145 Eigenvalues --- 0.02408 0.02957 0.03462 0.04054 0.04384 Eigenvalues --- 0.05246 0.05438 0.05608 0.09635 0.09772 Eigenvalues --- 0.11445 0.13082 0.14389 0.15214 0.15741 Eigenvalues --- 0.15878 0.16204 0.16859 0.18455 0.21540 Eigenvalues --- 0.23206 0.25953 0.30291 0.30742 0.31098 Eigenvalues --- 0.31137 0.31166 0.31214 0.31252 0.31407 Eigenvalues --- 0.31681 0.31829 0.33009 0.35475 0.47056 Eigenvalues --- 0.65840 0.73509 RFO step: Lambda=-3.68518889D-04 EMin= 9.12723796D-04 Quartic linear search produced a step of -0.29199. Iteration 1 RMS(Cart)= 0.02580083 RMS(Int)= 0.00032238 Iteration 2 RMS(Cart)= 0.00050917 RMS(Int)= 0.00003848 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00003848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48892 -0.00165 -0.00115 0.00212 0.00097 2.48989 R2 2.02714 -0.00156 -0.00105 -0.00390 -0.00496 2.02218 R3 2.03146 -0.00106 -0.00006 -0.00270 -0.00276 2.02869 R4 2.48841 -0.00018 -0.00160 0.00138 -0.00022 2.48819 R5 2.03270 -0.00197 -0.00021 -0.00433 -0.00453 2.02817 R6 2.03233 -0.00028 -0.00033 -0.00234 -0.00266 2.02967 R7 2.87200 -0.00396 -0.00206 -0.00710 -0.00916 2.86285 R8 2.03505 0.00008 0.00015 0.00009 0.00025 2.03530 R9 2.85690 -0.00066 -0.00176 0.00314 0.00138 2.85828 R10 2.03389 0.00035 -0.00096 0.00118 0.00022 2.03411 R11 2.92229 -0.00094 -0.00119 -0.00380 -0.00499 2.91729 R12 2.05404 -0.00006 0.00106 -0.00017 0.00089 2.05492 R13 2.05499 0.00012 -0.00042 0.00106 0.00064 2.05563 R14 2.04743 0.00047 0.00088 -0.00190 -0.00102 2.04641 R15 2.05838 -0.00105 0.00049 -0.00299 -0.00250 2.05589 A1 2.14148 0.00019 0.00201 -0.00060 0.00140 2.14288 A2 2.11154 0.00002 -0.00008 -0.00124 -0.00134 2.11021 A3 2.02995 -0.00020 -0.00195 0.00205 0.00009 2.03004 A4 2.12757 -0.00039 0.00214 -0.00255 -0.00041 2.12715 A5 2.12014 0.00120 -0.00056 0.00691 0.00635 2.12649 A6 2.21612 0.00024 0.00261 0.00530 0.00791 2.22404 A7 2.06884 0.00094 0.00088 0.00006 0.00094 2.06978 A8 1.99794 -0.00117 -0.00350 -0.00535 -0.00885 1.98909 A9 2.17623 0.00095 0.00059 0.00255 0.00317 2.17940 A10 2.08219 0.00083 -0.00072 0.00653 0.00583 2.08802 A11 2.02452 -0.00178 -0.00011 -0.00896 -0.00904 2.01548 A12 2.02134 0.00148 0.00456 0.00382 0.00838 2.02972 A13 1.89179 -0.00048 -0.00200 -0.00641 -0.00846 1.88332 A14 1.90383 -0.00198 -0.00191 -0.00550 -0.00746 1.89637 A15 1.89602 -0.00076 -0.00480 0.00828 0.00349 1.89950 A16 1.88410 0.00186 0.00278 0.00800 0.01080 1.89489 A17 1.86039 -0.00023 0.00114 -0.00930 -0.00824 1.85215 A18 1.99197 -0.00337 0.00031 -0.01946 -0.01905 1.97292 A19 1.92816 -0.00005 0.00379 -0.00651 -0.00254 1.92562 A20 1.88067 0.00180 -0.00199 0.01149 0.00950 1.89017 A21 1.90842 0.00281 0.00745 0.00792 0.01541 1.92383 A22 1.87639 -0.00016 -0.00572 0.00497 -0.00076 1.87563 A23 1.87372 -0.00095 -0.00494 0.00323 -0.00180 1.87192 A24 4.24771 0.00081 0.00158 0.00436 0.00594 4.25364 A25 3.16914 -0.00064 0.00745 -0.03335 -0.02590 3.14324 D1 -0.02073 -0.00078 -0.00937 -0.01201 -0.02138 -0.04211 D2 -3.13521 -0.00097 -0.00901 -0.01236 -0.02137 3.12660 D3 -3.13965 -0.00092 -0.00824 -0.02342 -0.03166 3.11188 D4 0.02906 -0.00111 -0.00788 -0.02378 -0.03166 -0.00260 D5 -3.08984 -0.00050 0.00537 -0.02655 -0.02117 -3.11101 D6 0.02701 -0.00077 -0.00230 -0.02047 -0.02278 0.00423 D7 0.02421 0.00014 -0.00207 0.00679 0.00473 0.02894 D8 3.14106 -0.00013 -0.00975 0.01288 0.00312 -3.13900 D9 0.09572 -0.00102 0.01362 0.01400 0.02762 0.12334 D10 -2.03943 -0.00068 0.01833 0.00547 0.02384 -2.01559 D11 2.22465 0.00092 0.01907 0.02293 0.04196 2.26661 D12 -3.07204 -0.00080 0.01333 0.01440 0.02774 -3.04430 D13 1.07599 -0.00047 0.01804 0.00588 0.02396 1.09995 D14 -0.94311 0.00113 0.01878 0.02334 0.04207 -0.90104 D15 -2.41608 -0.00090 0.01568 -0.01204 0.00360 -2.41249 D16 -0.25726 0.00026 0.02903 -0.02121 0.00785 -0.24942 D17 1.78469 0.00015 0.02400 -0.01422 0.00981 1.79450 D18 0.74951 -0.00067 0.02314 -0.01813 0.00496 0.75448 D19 2.90834 0.00050 0.03650 -0.02730 0.00921 2.91755 D20 -1.33290 0.00038 0.03147 -0.02031 0.01118 -1.32172 D21 1.19014 -0.00007 -0.00518 0.01331 0.00807 1.19821 D22 -0.97928 0.00027 -0.01654 0.02991 0.01345 -0.96584 D23 -3.00821 0.00000 -0.01137 0.01922 0.00784 -3.00038 D24 -2.96014 -0.00026 -0.00841 0.01406 0.00560 -2.95454 D25 1.15363 0.00008 -0.01977 0.03066 0.01097 1.16460 D26 -0.87530 -0.00018 -0.01460 0.01997 0.00536 -0.86994 D27 -0.94925 0.00005 -0.00812 0.01162 0.00343 -0.94582 D28 -3.11867 0.00039 -0.01948 0.02822 0.00880 -3.10987 D29 1.13558 0.00013 -0.01431 0.01752 0.00319 1.13878 Item Value Threshold Converged? Maximum Force 0.003962 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.084736 0.001800 NO RMS Displacement 0.025857 0.001200 NO Predicted change in Energy=-2.288215D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046020 -1.856720 0.831856 2 6 0 0.227449 0.290707 -2.300761 3 6 0 -0.387775 -0.856432 1.571651 4 6 0 -0.219698 0.797398 -1.170715 5 6 0 -0.120379 0.621106 1.370492 6 6 0 0.616277 1.012101 0.071388 7 1 0 0.632125 -1.712177 -0.051708 8 1 0 -0.402736 0.184856 -3.163057 9 1 0 -1.246006 1.113840 -1.098536 10 1 0 0.456593 0.975348 2.221431 11 1 0 -0.186726 -2.873060 1.087530 12 1 0 1.243872 -0.038350 -2.411214 13 1 0 -0.984853 -1.078722 2.440033 14 1 0 -1.068023 1.154074 1.405190 15 1 0 1.551198 0.471175 -0.006199 16 1 0 0.860352 2.070061 0.140194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.802321 0.000000 3 C 1.317593 4.085340 0.000000 4 C 3.335453 1.316693 3.206864 0.000000 5 C 2.541149 3.702465 1.514953 2.549250 0.000000 6 C 3.022191 2.509719 2.598139 1.512538 1.543765 7 H 1.070092 3.038675 2.099474 2.876760 2.834276 8 H 4.508741 1.073262 4.847882 2.092399 4.563234 9 H 3.770938 2.072188 3.427598 1.076407 2.757884 10 H 3.181210 4.579461 2.119101 3.463480 1.087419 11 H 1.073539 4.654189 2.083647 4.309643 3.506232 12 H 3.906254 1.074055 4.381180 2.092690 4.073986 13 H 2.062574 5.081352 1.077034 4.140385 2.186469 14 H 3.261086 4.019667 2.128985 2.735354 1.087791 15 H 2.896031 2.655164 2.830506 2.144433 2.170697 16 H 4.069539 3.086248 3.488732 2.122419 2.138911 6 7 8 9 10 6 C 0.000000 7 H 2.727104 0.000000 8 H 3.490609 3.788161 0.000000 9 H 2.201629 3.550999 2.415856 0.000000 10 H 2.156278 3.524311 5.509631 3.733658 0.000000 11 H 4.095343 1.820996 5.240706 4.668654 4.063230 12 H 2.767786 2.956890 1.823843 3.041407 4.807160 13 H 3.541981 3.037212 5.773223 4.170970 2.518880 14 H 2.153148 3.637094 4.717083 2.510367 1.738575 15 H 1.082912 2.369345 3.723652 3.070922 2.532723 16 H 1.087928 3.793975 4.007599 2.624034 2.385994 11 12 13 14 15 11 H 0.000000 12 H 4.724764 0.000000 13 H 2.384517 5.439134 0.000000 14 H 4.134658 4.618622 2.462355 0.000000 15 H 3.924351 2.477531 3.849387 3.052652 0.000000 16 H 5.140843 3.331991 4.313800 2.481507 1.747894 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 1.467937 1.371095 0.180137 2 6 0 -2.272981 0.725380 -0.034888 3 6 0 1.767664 0.160297 -0.244343 4 6 0 -1.414596 -0.199732 -0.410419 5 6 0 0.946608 -1.102296 -0.080612 6 6 0 -0.466060 -0.926738 0.516680 7 1 0 0.548622 1.599426 0.677955 8 1 0 -2.944229 1.191627 -0.730540 9 1 0 -1.374662 -0.501063 -1.443016 10 1 0 1.510245 -1.788621 0.546885 11 1 0 2.143831 2.191374 0.029162 12 1 0 -2.341292 1.054312 0.985274 13 1 0 2.706557 0.009113 -0.749936 14 1 0 0.854918 -1.585941 -1.050648 15 1 0 -0.408558 -0.417753 1.470790 16 1 0 -0.866866 -1.920505 0.704745 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6437547 2.4025809 1.8745237 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8107662007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.002185 -0.000532 0.004709 Ang= 0.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723346. 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(RHF) = -231.689069013 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0018 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 -0.000806844 0.002364769 0.001745213 2 6 -0.000855752 0.000612940 0.000497100 3 6 0.000912645 -0.001250334 -0.000608709 4 6 0.000972862 -0.000896820 -0.000456910 5 6 -0.000897007 -0.000654035 -0.001064747 6 6 -0.000965509 -0.000128963 0.000458256 7 1 0.000200069 0.000203248 -0.000721520 8 1 -0.000095618 -0.000070562 0.000127382 9 1 -0.000093039 0.000382732 0.000135858 10 1 0.000209252 0.000108840 -0.000042320 11 1 -0.000136641 -0.000062507 -0.000268362 12 1 0.000676961 -0.000187662 -0.000179136 13 1 0.000036014 0.000184085 0.000224251 14 1 -0.000087814 -0.000297039 0.000262026 15 1 0.000813929 -0.000010537 -0.000186507 16 1 0.000116493 -0.000298157 0.000078125 ------------------------------------------------------------------- Cartesian Forces: Max 0.002364769 RMS 0.000668249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002570986 RMS 0.000507952 Search for a local minimum. Step number 33 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 26 30 28 31 32 33 DE= -2.08D-04 DEPred=-2.29D-04 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-01 DXNew= 1.1261D-01 3.4739D-01 Trust test= 9.08D-01 RLast= 1.16D-01 DXMaxT set to 1.13D-01 ITU= 1 0 0 -1 -1 0 0 -1 -1 1 1 1 -1 0 1 1 1 1 0 -1 ITU= -1 1 1 1 1 1 1 1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.00164 0.00692 0.01960 0.02163 Eigenvalues --- 0.02421 0.02946 0.03547 0.03969 0.04589 Eigenvalues --- 0.05262 0.05555 0.05705 0.09488 0.09831 Eigenvalues --- 0.11466 0.13097 0.14397 0.15150 0.15409 Eigenvalues --- 0.15884 0.16151 0.16557 0.19801 0.20909 Eigenvalues --- 0.22918 0.25764 0.30261 0.30775 0.31098 Eigenvalues --- 0.31163 0.31174 0.31230 0.31273 0.31352 Eigenvalues --- 0.31811 0.31884 0.32970 0.35827 0.46711 Eigenvalues --- 0.65988 0.76094 RFO step: Lambda=-1.36272087D-04 EMin= 9.56534335D-04 Quartic linear search produced a step of -0.08051. Iteration 1 RMS(Cart)= 0.04094315 RMS(Int)= 0.00123148 Iteration 2 RMS(Cart)= 0.00193741 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000559 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48989 -0.00257 -0.00008 -0.00275 -0.00283 2.48706 R2 2.02218 0.00073 0.00040 0.00105 0.00145 2.02363 R3 2.02869 0.00002 0.00022 0.00040 0.00063 2.02932 R4 2.48819 -0.00061 0.00002 0.00051 0.00053 2.48872 R5 2.02817 -0.00004 0.00036 0.00100 0.00136 2.02953 R6 2.02967 0.00072 0.00021 0.00172 0.00193 2.03160 R7 2.86285 -0.00139 0.00074 -0.00298 -0.00224 2.86060 R8 2.03530 0.00012 -0.00002 0.00084 0.00082 2.03611 R9 2.85828 -0.00041 -0.00011 0.00213 0.00201 2.86030 R10 2.03411 0.00021 -0.00002 0.00028 0.00026 2.03437 R11 2.91729 -0.00028 0.00040 -0.00068 -0.00028 2.91701 R12 2.05492 0.00011 -0.00007 0.00034 0.00027 2.05519 R13 2.05563 -0.00006 -0.00005 0.00137 0.00132 2.05695 R14 2.04641 0.00072 0.00008 0.00163 0.00171 2.04811 R15 2.05589 -0.00026 0.00020 -0.00049 -0.00029 2.05560 A1 2.14288 -0.00024 -0.00011 -0.00043 -0.00056 2.14231 A2 2.11021 0.00028 0.00011 -0.00010 -0.00002 2.11019 A3 2.03004 -0.00005 -0.00001 0.00040 0.00037 2.03041 A4 2.12715 -0.00021 0.00003 -0.00204 -0.00201 2.12514 A5 2.12649 0.00020 -0.00051 0.00071 0.00020 2.12669 A6 2.22404 -0.00154 -0.00064 0.00179 0.00115 2.22519 A7 2.06978 0.00100 -0.00008 0.00107 0.00099 2.07077 A8 1.98909 0.00054 0.00071 -0.00287 -0.00216 1.98693 A9 2.17940 0.00060 -0.00026 0.00522 0.00496 2.18437 A10 2.08802 -0.00007 -0.00047 -0.00068 -0.00115 2.08687 A11 2.01548 -0.00053 0.00073 -0.00455 -0.00382 2.01166 A12 2.02972 -0.00055 -0.00067 0.00660 0.00592 2.03564 A13 1.88332 0.00037 0.00068 -0.00392 -0.00324 1.88009 A14 1.89637 -0.00017 0.00060 -0.00196 -0.00137 1.89500 A15 1.89950 -0.00032 -0.00028 -0.00252 -0.00279 1.89671 A16 1.89489 0.00077 -0.00087 0.00326 0.00239 1.89728 A17 1.85215 -0.00006 0.00066 -0.00227 -0.00160 1.85055 A18 1.97292 0.00006 0.00153 0.00566 0.00719 1.98011 A19 1.92562 -0.00011 0.00020 -0.00255 -0.00235 1.92327 A20 1.89017 0.00010 -0.00076 -0.00018 -0.00095 1.88922 A21 1.92383 0.00021 -0.00124 -0.00116 -0.00240 1.92144 A22 1.87563 -0.00011 0.00006 -0.00140 -0.00134 1.87428 A23 1.87192 -0.00017 0.00015 -0.00062 -0.00048 1.87144 A24 4.25364 -0.00001 -0.00048 -0.00133 -0.00181 4.25183 A25 3.14324 -0.00003 0.00209 -0.00654 -0.00445 3.13878 D1 -0.04211 -0.00012 0.00172 -0.00555 -0.00383 -0.04594 D2 3.12660 -0.00028 0.00172 -0.00482 -0.00310 3.12350 D3 3.11188 0.00031 0.00255 0.00698 0.00953 3.12140 D4 -0.00260 0.00014 0.00255 0.00771 0.01026 0.00766 D5 -3.11101 -0.00004 0.00170 -0.00279 -0.00108 -3.11209 D6 0.00423 -0.00015 0.00183 -0.00361 -0.00178 0.00246 D7 0.02894 -0.00001 -0.00038 0.00375 0.00337 0.03231 D8 -3.13900 -0.00012 -0.00025 0.00293 0.00268 -3.13633 D9 0.12334 -0.00064 -0.00222 -0.08936 -0.09158 0.03176 D10 -2.01559 -0.00013 -0.00192 -0.08755 -0.08947 -2.10505 D11 2.26661 -0.00016 -0.00338 -0.08185 -0.08523 2.18138 D12 -3.04430 -0.00047 -0.00223 -0.09001 -0.09225 -3.13655 D13 1.09995 0.00004 -0.00193 -0.08820 -0.09013 1.00982 D14 -0.90104 0.00001 -0.00339 -0.08250 -0.08589 -0.98693 D15 -2.41249 -0.00012 -0.00029 0.00813 0.00785 -2.40464 D16 -0.24942 0.00012 -0.00063 0.00881 0.00818 -0.24124 D17 1.79450 -0.00009 -0.00079 0.00653 0.00574 1.80024 D18 0.75448 -0.00002 -0.00040 0.00888 0.00849 0.76296 D19 2.91755 0.00022 -0.00074 0.00956 0.00882 2.92636 D20 -1.32172 0.00002 -0.00090 0.00728 0.00638 -1.31535 D21 1.19821 0.00001 -0.00065 0.03085 0.03021 1.22842 D22 -0.96584 -0.00005 -0.00108 0.03094 0.02986 -0.93598 D23 -3.00038 0.00010 -0.00063 0.03309 0.03246 -2.96791 D24 -2.95454 -0.00014 -0.00045 0.02835 0.02790 -2.92664 D25 1.16460 -0.00020 -0.00088 0.02844 0.02755 1.19215 D26 -0.86994 -0.00006 -0.00043 0.03059 0.03016 -0.83978 D27 -0.94582 0.00003 -0.00028 0.02608 0.02580 -0.92002 D28 -3.10987 -0.00004 -0.00071 0.02617 0.02545 -3.08442 D29 1.13878 0.00011 -0.00026 0.02832 0.02806 1.16684 Item Value Threshold Converged? Maximum Force 0.002571 0.000450 NO RMS Force 0.000508 0.000300 NO Maximum Displacement 0.183006 0.001800 NO RMS Displacement 0.041070 0.001200 NO Predicted change in Energy=-7.360807D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022975 -1.858324 0.826120 2 6 0 0.244879 0.293433 -2.306731 3 6 0 -0.364105 -0.861054 1.592758 4 6 0 -0.209218 0.801662 -1.179826 5 6 0 -0.131217 0.617770 1.368417 6 6 0 0.611616 1.012784 0.074231 7 1 0 0.535282 -1.710049 -0.102477 8 1 0 -0.380648 0.192311 -3.173868 9 1 0 -1.234306 1.124585 -1.117690 10 1 0 0.427584 0.997888 2.220497 11 1 0 -0.185315 -2.876100 1.098047 12 1 0 1.260298 -0.044893 -2.407982 13 1 0 -0.889968 -1.085530 2.506000 14 1 0 -1.092948 1.127171 1.388263 15 1 0 1.548744 0.472953 0.003311 16 1 0 0.854035 2.070599 0.148506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.807106 0.000000 3 C 1.316098 4.112143 0.000000 4 C 3.339649 1.316972 3.236640 0.000000 5 C 2.539469 3.708551 1.513766 2.556060 0.000000 6 C 3.025739 2.514148 2.601774 1.513604 1.543617 7 H 1.070857 2.992827 2.098455 2.832605 2.833106 8 H 4.513083 1.073981 4.881657 2.092104 4.568980 9 H 3.775831 2.071865 3.470813 1.076544 2.766658 10 H 3.204051 4.585350 2.115773 3.464999 1.087561 11 H 1.073870 4.671565 2.082574 4.326107 3.504732 12 H 3.908826 1.075078 4.394398 2.093920 4.078802 13 H 2.062202 5.133400 1.077465 4.196454 2.184268 14 H 3.236428 4.017198 2.127456 2.735327 1.088490 15 H 2.905140 2.658681 2.822217 2.144363 2.169505 16 H 4.072623 3.091533 3.487739 2.122539 2.137666 6 7 8 9 10 6 C 0.000000 7 H 2.729629 0.000000 8 H 3.493981 3.727109 0.000000 9 H 2.200137 3.492457 2.413656 0.000000 10 H 2.154193 3.569416 5.513743 3.731143 0.000000 11 H 4.099599 1.822139 5.263322 4.692052 4.079622 12 H 2.775041 2.934919 1.826349 3.042299 4.817014 13 H 3.545585 3.037354 5.844073 4.258440 2.481549 14 H 2.155296 3.594893 4.711090 2.509938 1.738202 15 H 1.083816 2.409107 3.727704 3.070283 2.539383 16 H 1.087776 3.802354 4.011306 2.619038 2.371859 11 12 13 14 15 11 H 0.000000 12 H 4.732629 0.000000 13 H 2.384326 5.463863 0.000000 14 H 4.115118 4.617681 2.487284 0.000000 15 H 3.927029 2.483083 3.826178 3.053625 0.000000 16 H 5.143122 3.343051 4.308187 2.493551 1.748192 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 1.462993 1.377584 0.160061 2 6 0 -2.282563 0.721040 -0.023829 3 6 0 1.786389 0.158549 -0.216082 4 6 0 -1.424493 -0.202133 -0.405778 5 6 0 0.949302 -1.096586 -0.091948 6 6 0 -0.462819 -0.929952 0.508803 7 1 0 0.507662 1.620377 0.578544 8 1 0 -2.959932 1.184510 -0.716507 9 1 0 -1.393681 -0.504002 -1.438673 10 1 0 1.505050 -1.806299 0.516528 11 1 0 2.150512 2.193330 0.037286 12 1 0 -2.341410 1.053354 0.996904 13 1 0 2.760659 -0.008344 -0.644889 14 1 0 0.858318 -1.551483 -1.076631 15 1 0 -0.402928 -0.425717 1.466308 16 1 0 -0.857110 -1.926738 0.693761 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6781562 2.3882808 1.8605907 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6406550719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000433 0.000098 -0.001030 Ang= -0.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723332. 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(RHF) = -231.689126546 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0019 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 -0.000740533 0.000631584 -0.000393462 2 6 -0.000405587 0.000157760 0.000777989 3 6 0.000844071 -0.000268119 0.000550989 4 6 0.000141481 -0.000604052 0.000496028 5 6 -0.001312370 0.000151488 -0.000441925 6 6 0.000229869 -0.001127020 -0.000631340 7 1 0.000169564 0.000135594 0.000013711 8 1 0.000425385 0.000014195 0.000447616 9 1 -0.000153334 0.000365637 -0.000066727 10 1 0.000220226 0.000136513 -0.000274991 11 1 0.000267034 0.000099151 -0.000115262 12 1 -0.000010633 0.000217151 -0.000245399 13 1 -0.000228540 0.000231407 -0.000234148 14 1 0.000183321 -0.000199859 0.000199116 15 1 0.000406707 0.000213905 0.000041118 16 1 -0.000036662 -0.000155334 -0.000123313 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312370 RMS 0.000426719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001696732 RMS 0.000475052 Search for a local minimum. Step number 34 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 28 31 32 33 34 DE= -5.75D-05 DEPred=-7.36D-05 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 1.8939D-01 7.0930D-01 Trust test= 7.82D-01 RLast= 2.36D-01 DXMaxT set to 1.89D-01 ITU= 1 1 0 0 -1 -1 0 0 -1 -1 1 1 1 -1 0 1 1 1 1 0 ITU= -1 -1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00115 0.00172 0.00711 0.01966 0.02331 Eigenvalues --- 0.02513 0.02960 0.03439 0.03903 0.04626 Eigenvalues --- 0.05229 0.05524 0.05781 0.09559 0.10035 Eigenvalues --- 0.11584 0.13227 0.13980 0.14861 0.15365 Eigenvalues --- 0.15974 0.16113 0.16437 0.19281 0.20371 Eigenvalues --- 0.22753 0.26310 0.30498 0.31098 0.31145 Eigenvalues --- 0.31173 0.31220 0.31245 0.31283 0.31520 Eigenvalues --- 0.31790 0.32039 0.32910 0.35740 0.45263 Eigenvalues --- 0.67155 0.68416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 RFO step: Lambda=-2.54348475D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84160 0.15840 Iteration 1 RMS(Cart)= 0.02721355 RMS(Int)= 0.00046544 Iteration 2 RMS(Cart)= 0.00064242 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48706 -0.00046 0.00045 -0.00055 -0.00010 2.48697 R2 2.02363 0.00009 -0.00023 -0.00028 -0.00050 2.02312 R3 2.02932 -0.00017 -0.00010 -0.00067 -0.00077 2.02855 R4 2.48872 -0.00099 -0.00008 -0.00089 -0.00098 2.48774 R5 2.02953 -0.00061 -0.00022 -0.00190 -0.00212 2.02741 R6 2.03160 -0.00006 -0.00031 -0.00002 -0.00033 2.03127 R7 2.86060 -0.00088 0.00036 -0.00231 -0.00196 2.85865 R8 2.03611 -0.00014 -0.00013 -0.00031 -0.00044 2.03568 R9 2.86030 -0.00119 -0.00032 -0.00213 -0.00245 2.85784 R10 2.03437 0.00025 -0.00004 0.00047 0.00042 2.03480 R11 2.91701 -0.00053 0.00004 -0.00183 -0.00179 2.91523 R12 2.05519 -0.00005 -0.00004 -0.00009 -0.00013 2.05506 R13 2.05695 -0.00025 -0.00021 -0.00058 -0.00079 2.05616 R14 2.04811 0.00024 -0.00027 0.00036 0.00008 2.04820 R15 2.05560 -0.00017 0.00005 -0.00023 -0.00018 2.05542 A1 2.14231 -0.00030 0.00009 -0.00128 -0.00120 2.14111 A2 2.11019 0.00034 0.00000 0.00161 0.00161 2.11180 A3 2.03041 -0.00004 -0.00006 -0.00017 -0.00024 2.03017 A4 2.12514 0.00001 0.00032 0.00063 0.00095 2.12609 A5 2.12669 0.00018 -0.00003 0.00186 0.00183 2.12852 A6 2.22519 -0.00155 -0.00018 -0.00400 -0.00420 2.22099 A7 2.07077 0.00097 -0.00016 0.00334 0.00317 2.07394 A8 1.98693 0.00058 0.00034 0.00088 0.00120 1.98813 A9 2.18437 -0.00049 -0.00079 -0.00048 -0.00127 2.18309 A10 2.08687 0.00026 0.00018 0.00147 0.00164 2.08851 A11 2.01166 0.00023 0.00061 -0.00114 -0.00054 2.01112 A12 2.03564 -0.00170 -0.00094 -0.00279 -0.00373 2.03191 A13 1.88009 0.00083 0.00051 0.00178 0.00229 1.88237 A14 1.89500 0.00033 0.00022 -0.00032 -0.00009 1.89491 A15 1.89671 0.00004 0.00044 -0.00186 -0.00141 1.89530 A16 1.89728 0.00080 -0.00038 0.00406 0.00369 1.90097 A17 1.85055 -0.00019 0.00025 -0.00078 -0.00052 1.85003 A18 1.98011 -0.00110 -0.00114 -0.00277 -0.00390 1.97620 A19 1.92327 0.00043 0.00037 0.00104 0.00141 1.92468 A20 1.88922 0.00023 0.00015 0.00005 0.00020 1.88942 A21 1.92144 0.00042 0.00038 0.00229 0.00267 1.92411 A22 1.87428 0.00031 0.00021 0.00104 0.00125 1.87553 A23 1.87144 -0.00026 0.00008 -0.00167 -0.00159 1.86985 A24 4.25183 0.00018 0.00029 0.00249 0.00278 4.25461 A25 3.13878 0.00011 0.00071 0.00274 0.00345 3.14223 D1 -0.04594 0.00027 0.00061 0.01155 0.01216 -0.03378 D2 3.12350 -0.00001 0.00049 0.00168 0.00216 3.12566 D3 3.12140 -0.00001 -0.00151 0.00387 0.00236 3.12376 D4 0.00766 -0.00029 -0.00163 -0.00601 -0.00764 0.00002 D5 -3.11209 0.00001 0.00017 0.00208 0.00225 -3.10984 D6 0.00246 -0.00013 0.00028 -0.00510 -0.00482 -0.00236 D7 0.03231 -0.00010 -0.00053 -0.00066 -0.00120 0.03111 D8 -3.13633 -0.00025 -0.00042 -0.00784 -0.00827 3.13859 D9 0.03176 -0.00037 0.01451 -0.03297 -0.01846 0.01330 D10 -2.10505 0.00010 0.01417 -0.02999 -0.01582 -2.12087 D11 2.18138 -0.00027 0.01350 -0.02984 -0.01634 2.16504 D12 -3.13655 -0.00010 0.01461 -0.02346 -0.00885 3.13779 D13 1.00982 0.00037 0.01428 -0.02048 -0.00621 1.00362 D14 -0.98693 0.00000 0.01361 -0.02033 -0.00672 -0.99365 D15 -2.40464 -0.00014 -0.00124 -0.05036 -0.05160 -2.45624 D16 -0.24124 -0.00007 -0.00130 -0.04858 -0.04988 -0.29111 D17 1.80024 -0.00001 -0.00091 -0.04998 -0.05089 1.74935 D18 0.76296 -0.00001 -0.00134 -0.04349 -0.04484 0.71812 D19 2.92636 0.00007 -0.00140 -0.04171 -0.04311 2.88325 D20 -1.31535 0.00013 -0.00101 -0.04312 -0.04413 -1.35948 D21 1.22842 0.00000 -0.00478 -0.00481 -0.00959 1.21883 D22 -0.93598 -0.00008 -0.00473 -0.00590 -0.01064 -0.94662 D23 -2.96791 -0.00017 -0.00514 -0.00572 -0.01087 -2.97878 D24 -2.92664 -0.00008 -0.00442 -0.00592 -0.01034 -2.93697 D25 1.19215 -0.00015 -0.00436 -0.00702 -0.01138 1.18077 D26 -0.83978 -0.00025 -0.00478 -0.00684 -0.01161 -0.85139 D27 -0.92002 0.00015 -0.00409 -0.00567 -0.00975 -0.92977 D28 -3.08442 0.00007 -0.00403 -0.00677 -0.01080 -3.09521 D29 1.16684 -0.00002 -0.00444 -0.00659 -0.01103 1.15581 Item Value Threshold Converged? Maximum Force 0.001697 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.131861 0.001800 NO RMS Displacement 0.027146 0.001200 NO Predicted change in Energy=-3.283879D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003416 -1.851692 0.823372 2 6 0 0.256263 0.304640 -2.312121 3 6 0 -0.364617 -0.855491 1.600619 4 6 0 -0.209410 0.774100 -1.173784 5 6 0 -0.127520 0.620824 1.371198 6 6 0 0.614115 1.003425 0.073728 7 1 0 0.507517 -1.701529 -0.109095 8 1 0 -0.370620 0.189284 -3.175104 9 1 0 -1.246134 1.054807 -1.097381 10 1 0 0.436381 1.003561 2.218643 11 1 0 -0.204571 -2.869586 1.093474 12 1 0 1.284918 0.015928 -2.430165 13 1 0 -0.881730 -1.077086 2.519271 14 1 0 -1.087028 1.133420 1.393322 15 1 0 1.553982 0.467734 0.007095 16 1 0 0.852728 2.062866 0.134504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.813794 0.000000 3 C 1.316046 4.128066 0.000000 4 C 3.305860 1.316456 3.221329 0.000000 5 C 2.535862 3.716733 1.512731 2.550908 0.000000 6 C 3.014401 2.511700 2.597091 1.512306 1.542672 7 H 1.070590 2.990178 2.097503 2.788598 2.826281 8 H 4.504808 1.072860 4.888672 2.091239 4.573203 9 H 3.701136 2.072569 3.421332 1.076769 2.744726 10 H 3.207290 4.587893 2.116513 3.460962 1.087490 11 H 1.073462 4.678265 2.083120 4.291495 3.502289 12 H 3.964311 1.074904 4.441571 2.094357 4.100152 13 H 2.063873 5.152334 1.077234 4.185398 2.183988 14 H 3.228747 4.027607 2.126174 2.736669 1.088071 15 H 2.906940 2.662600 2.823342 2.144268 2.170637 16 H 4.064436 3.071336 3.485431 2.121479 2.137705 6 7 8 9 10 6 C 0.000000 7 H 2.713220 0.000000 8 H 3.491051 3.707655 0.000000 9 H 2.198787 3.413120 2.415075 0.000000 10 H 2.152266 3.569445 5.514237 3.718803 0.000000 11 H 4.087829 1.821429 5.254048 4.613628 4.083882 12 H 2.773915 2.990213 1.823675 3.043321 4.827717 13 H 3.542140 3.037803 5.855837 4.214016 2.481307 14 H 2.156876 3.582843 4.719656 2.497017 1.737467 15 H 1.083861 2.411283 3.729345 3.066785 2.535170 16 H 1.087679 3.788031 3.995046 2.634187 2.374680 11 12 13 14 15 11 H 0.000000 12 H 4.791744 0.000000 13 H 2.388409 5.512346 0.000000 14 H 4.110073 4.636159 2.489226 0.000000 15 H 3.925612 2.493343 3.824943 3.056091 0.000000 16 H 5.134841 3.309724 4.307523 2.492216 1.747123 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 1.447980 1.381031 0.162598 2 6 0 -2.299429 0.696178 -0.018856 3 6 0 1.790029 0.164393 -0.204516 4 6 0 -1.405378 -0.185914 -0.413372 5 6 0 0.957134 -1.093576 -0.094278 6 6 0 -0.457234 -0.930493 0.499696 7 1 0 0.485290 1.612797 0.569631 8 1 0 -2.966553 1.173423 -0.710383 9 1 0 -1.335396 -0.443757 -1.456469 10 1 0 1.508709 -1.806339 0.514302 11 1 0 2.128723 2.203682 0.052344 12 1 0 -2.403061 0.978642 1.013081 13 1 0 2.770579 0.003769 -0.620634 14 1 0 0.875323 -1.542652 -1.081970 15 1 0 -0.404280 -0.441536 1.465549 16 1 0 -0.857950 -1.927743 0.666919 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7251642 2.3870312 1.8638231 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8631662842 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004179 0.001840 -0.003156 Ang= -0.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723350. 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(RHF) = -231.689148029 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0018 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 0.000117196 0.000390024 0.000259720 2 6 0.000004655 -0.000026957 0.000308531 3 6 0.000171636 -0.000424063 0.000106988 4 6 -0.000044244 0.000343570 -0.000111238 5 6 0.000016343 0.000224421 0.000333445 6 6 -0.000109060 -0.000484864 -0.000277788 7 1 -0.000029145 0.000096138 -0.000244737 8 1 -0.000243217 0.000054867 -0.000188454 9 1 -0.000056345 -0.000039847 -0.000224450 10 1 0.000131390 0.000006975 -0.000033298 11 1 -0.000050251 -0.000142221 -0.000013519 12 1 0.000126935 -0.000070168 0.000147240 13 1 -0.000129826 -0.000025978 -0.000106118 14 1 0.000018810 0.000094848 -0.000172607 15 1 0.000220647 -0.000004260 0.000219205 16 1 -0.000145523 0.000007516 -0.000002920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484864 RMS 0.000186029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595451 RMS 0.000172076 Search for a local minimum. Step number 35 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 28 31 32 33 34 35 DE= -2.15D-05 DEPred=-3.28D-05 R= 6.54D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 3.1852D-01 3.8024D-01 Trust test= 6.54D-01 RLast= 1.27D-01 DXMaxT set to 3.19D-01 ITU= 1 1 1 0 0 -1 -1 0 0 -1 -1 1 1 1 -1 0 1 1 1 1 ITU= 0 -1 -1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00150 0.00209 0.00708 0.01935 0.02314 Eigenvalues --- 0.02430 0.03000 0.03467 0.03927 0.04677 Eigenvalues --- 0.05266 0.05459 0.05708 0.09557 0.09972 Eigenvalues --- 0.11625 0.13209 0.14194 0.14708 0.15439 Eigenvalues --- 0.15936 0.16171 0.16493 0.19490 0.20221 Eigenvalues --- 0.23063 0.26320 0.30439 0.31097 0.31134 Eigenvalues --- 0.31160 0.31169 0.31243 0.31303 0.31494 Eigenvalues --- 0.31801 0.32022 0.32789 0.36624 0.40600 Eigenvalues --- 0.65647 0.67118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 RFO step: Lambda=-4.91913651D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72954 0.22956 0.04091 Iteration 1 RMS(Cart)= 0.01665616 RMS(Int)= 0.00017177 Iteration 2 RMS(Cart)= 0.00023300 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48697 -0.00025 0.00014 -0.00027 -0.00012 2.48684 R2 2.02312 0.00021 0.00008 0.00029 0.00037 2.02349 R3 2.02855 0.00014 0.00018 0.00013 0.00032 2.02887 R4 2.48774 -0.00026 0.00024 -0.00037 -0.00013 2.48761 R5 2.02741 0.00029 0.00052 0.00015 0.00067 2.02808 R6 2.03127 0.00012 0.00001 0.00013 0.00014 2.03141 R7 2.85865 0.00009 0.00062 -0.00004 0.00058 2.85923 R8 2.03568 -0.00002 0.00009 -0.00022 -0.00014 2.03554 R9 2.85784 0.00013 0.00058 -0.00060 -0.00002 2.85782 R10 2.03480 0.00003 -0.00013 0.00029 0.00016 2.03496 R11 2.91523 -0.00006 0.00049 0.00004 0.00053 2.91576 R12 2.05506 0.00004 0.00003 0.00010 0.00012 2.05518 R13 2.05616 0.00002 0.00016 -0.00032 -0.00016 2.05600 R14 2.04820 0.00018 -0.00009 0.00049 0.00040 2.04860 R15 2.05542 -0.00002 0.00006 -0.00008 -0.00002 2.05540 A1 2.14111 -0.00011 0.00035 -0.00058 -0.00023 2.14088 A2 2.11180 0.00009 -0.00043 0.00111 0.00067 2.11247 A3 2.03017 0.00002 0.00005 -0.00053 -0.00048 2.02969 A4 2.12609 -0.00005 -0.00018 -0.00043 -0.00061 2.12549 A5 2.12852 -0.00012 -0.00050 0.00014 -0.00036 2.12815 A6 2.22099 -0.00055 0.00109 -0.00284 -0.00175 2.21924 A7 2.07394 0.00023 -0.00090 0.00128 0.00038 2.07432 A8 1.98813 0.00032 -0.00024 0.00162 0.00139 1.98952 A9 2.18309 -0.00022 0.00014 0.00030 0.00044 2.18353 A10 2.08851 -0.00013 -0.00040 -0.00098 -0.00137 2.08714 A11 2.01112 0.00034 0.00030 0.00067 0.00097 2.01209 A12 2.03191 -0.00060 0.00077 -0.00236 -0.00159 2.03032 A13 1.88237 0.00021 -0.00049 0.00120 0.00072 1.88309 A14 1.89491 0.00032 0.00008 0.00131 0.00139 1.89630 A15 1.89530 0.00011 0.00050 -0.00130 -0.00081 1.89449 A16 1.90097 0.00001 -0.00109 0.00041 -0.00069 1.90028 A17 1.85003 0.00000 0.00021 0.00104 0.00125 1.85128 A18 1.97620 0.00031 0.00076 0.00071 0.00147 1.97767 A19 1.92468 0.00013 -0.00029 0.00262 0.00233 1.92701 A20 1.88942 -0.00019 -0.00001 -0.00167 -0.00168 1.88773 A21 1.92411 -0.00029 -0.00062 0.00008 -0.00055 1.92356 A22 1.87553 -0.00004 -0.00028 -0.00103 -0.00131 1.87422 A23 1.86985 0.00006 0.00045 -0.00095 -0.00050 1.86935 A24 4.25461 -0.00017 -0.00068 -0.00029 -0.00097 4.25364 A25 3.14223 -0.00001 -0.00075 0.00017 -0.00058 3.14165 D1 -0.03378 -0.00009 -0.00313 0.00002 -0.00312 -0.03690 D2 3.12566 -0.00016 -0.00046 -0.00420 -0.00465 3.12101 D3 3.12376 0.00007 -0.00103 0.00092 -0.00011 3.12366 D4 0.00002 0.00000 0.00165 -0.00329 -0.00164 -0.00162 D5 -3.10984 0.00003 -0.00056 0.00012 -0.00045 -3.11029 D6 -0.00236 0.00007 0.00138 -0.00034 0.00104 -0.00133 D7 0.03111 0.00004 0.00019 -0.00005 0.00013 0.03124 D8 3.13859 0.00008 0.00213 -0.00051 0.00162 3.14021 D9 0.01330 -0.00001 0.00874 -0.00288 0.00586 0.01916 D10 -2.12087 0.00010 0.00794 -0.00048 0.00746 -2.11341 D11 2.16504 -0.00017 0.00790 -0.00299 0.00492 2.16996 D12 3.13779 0.00006 0.00617 0.00115 0.00732 -3.13807 D13 1.00362 0.00017 0.00537 0.00356 0.00892 1.01254 D14 -0.99365 -0.00010 0.00533 0.00105 0.00638 -0.98727 D15 -2.45624 0.00012 0.01364 0.01389 0.02752 -2.42872 D16 -0.29111 0.00007 0.01316 0.01652 0.02968 -0.26143 D17 1.74935 0.00010 0.01353 0.01587 0.02940 1.77874 D18 0.71812 0.00009 0.01178 0.01436 0.02613 0.74426 D19 2.88325 0.00004 0.01130 0.01699 0.02829 2.91154 D20 -1.35948 0.00007 0.01167 0.01633 0.02801 -1.33147 D21 1.21883 0.00010 0.00136 0.00674 0.00810 1.22692 D22 -0.94662 -0.00008 0.00166 0.00272 0.00438 -0.94224 D23 -2.97878 0.00003 0.00161 0.00440 0.00601 -2.97277 D24 -2.93697 0.00005 0.00165 0.00563 0.00728 -2.92969 D25 1.18077 -0.00013 0.00195 0.00161 0.00356 1.18433 D26 -0.85139 -0.00003 0.00191 0.00328 0.00519 -0.84620 D27 -0.92977 0.00011 0.00158 0.00638 0.00797 -0.92181 D28 -3.09521 -0.00007 0.00188 0.00236 0.00424 -3.09097 D29 1.15581 0.00004 0.00184 0.00404 0.00587 1.16168 Item Value Threshold Converged? Maximum Force 0.000595 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.076725 0.001800 NO RMS Displacement 0.016685 0.001200 NO Predicted change in Energy=-1.128927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015045 -1.849736 0.820073 2 6 0 0.248738 0.293440 -2.305691 3 6 0 -0.363958 -0.857483 1.596987 4 6 0 -0.209546 0.786628 -1.174491 5 6 0 -0.130661 0.620318 1.371232 6 6 0 0.613106 1.005597 0.075440 7 1 0 0.523595 -1.694239 -0.109324 8 1 0 -0.377516 0.186804 -3.170692 9 1 0 -1.239151 1.094873 -1.107325 10 1 0 0.431614 1.003286 2.219738 11 1 0 -0.189942 -2.869727 1.085173 12 1 0 1.269728 -0.024673 -2.415052 13 1 0 -0.888707 -1.083564 2.510116 14 1 0 -1.091049 1.131177 1.391048 15 1 0 1.552316 0.468328 0.008814 16 1 0 0.854077 2.064177 0.141531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.797132 0.000000 3 C 1.315980 4.114720 0.000000 4 C 3.313478 1.316386 3.226149 0.000000 5 C 2.534989 3.710870 1.513040 2.552370 0.000000 6 C 3.010827 2.511915 2.596310 1.512294 1.542954 7 H 1.070786 2.974969 2.097477 2.797638 2.824407 8 H 4.497532 1.073215 4.880726 2.091129 4.569239 9 H 3.736120 2.071760 3.448328 1.076854 2.756302 10 H 3.205047 4.584412 2.117360 3.461043 1.087556 11 H 1.073629 4.657899 2.083593 4.298302 3.502250 12 H 3.920602 1.074977 4.411231 2.094147 4.088160 13 H 2.063984 5.136333 1.077162 4.187506 2.185155 14 H 3.230371 4.020288 2.127403 2.734548 1.087987 15 H 2.897372 2.662111 2.819960 2.146085 2.170644 16 H 4.059940 3.080721 3.483972 2.120221 2.136962 6 7 8 9 10 6 C 0.000000 7 H 2.707631 0.000000 8 H 3.491293 3.704362 0.000000 9 H 2.199492 3.447090 2.413397 0.000000 10 H 2.151966 3.565057 5.511630 3.724137 0.000000 11 H 4.084431 1.821464 5.243086 4.650370 4.083356 12 H 2.774015 2.942881 1.824589 3.042697 4.820831 13 H 3.542270 3.037925 5.843520 4.237249 2.486465 14 H 2.156558 3.583458 4.712795 2.503023 1.738271 15 H 1.084072 2.397690 3.729981 3.070931 2.535811 16 H 1.087671 3.781249 4.001521 2.623127 2.371268 11 12 13 14 15 11 H 0.000000 12 H 4.740944 0.000000 13 H 2.389375 5.480636 0.000000 14 H 4.112516 4.625544 2.489645 0.000000 15 H 3.916200 2.489585 3.824065 3.055703 0.000000 16 H 5.130677 3.327488 4.307640 2.493050 1.746965 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 1.444350 1.380716 0.160934 2 6 0 -2.287775 0.705546 -0.022366 3 6 0 1.787029 0.165636 -0.210491 4 6 0 -1.412367 -0.198348 -0.409029 5 6 0 0.956835 -1.093893 -0.093644 6 6 0 -0.455424 -0.929496 0.505693 7 1 0 0.483179 1.609333 0.573809 8 1 0 -2.962137 1.171866 -0.714878 9 1 0 -1.366029 -0.484032 -1.446261 10 1 0 1.510858 -1.803902 0.516049 11 1 0 2.121248 2.206154 0.046301 12 1 0 -2.367470 1.017743 1.003186 13 1 0 2.763848 0.008399 -0.636377 14 1 0 0.870471 -1.546358 -1.079307 15 1 0 -0.398536 -0.433265 1.467842 16 1 0 -0.851321 -1.926910 0.683052 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7019793 2.3964562 1.8678867 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9029444843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002460 -0.000958 0.000243 Ang= 0.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723362. 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(RHF) = -231.689159720 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0018 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 -0.000029743 0.000160671 0.000051960 2 6 -0.000044385 0.000000056 0.000113501 3 6 0.000041875 -0.000207102 -0.000040414 4 6 0.000023963 -0.000061020 0.000069065 5 6 -0.000022215 0.000015485 0.000031755 6 6 0.000008481 -0.000031317 -0.000226561 7 1 0.000017627 0.000016859 0.000020667 8 1 0.000001111 0.000023705 -0.000019272 9 1 0.000026955 0.000039595 0.000006555 10 1 -0.000002866 -0.000046149 -0.000013855 11 1 -0.000043519 -0.000005354 0.000002346 12 1 0.000057881 0.000009550 0.000028979 13 1 0.000021527 0.000009885 0.000015257 14 1 -0.000012696 0.000015400 -0.000010162 15 1 -0.000020609 0.000008127 -0.000010780 16 1 -0.000023387 0.000051609 -0.000019041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226561 RMS 0.000059866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201698 RMS 0.000047522 Search for a local minimum. Step number 36 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 28 31 32 33 34 35 36 DE= -1.17D-05 DEPred=-1.13D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-02 DXNew= 5.3568D-01 2.2165D-01 Trust test= 1.04D+00 RLast= 7.39D-02 DXMaxT set to 3.19D-01 ITU= 1 1 1 1 0 0 -1 -1 0 0 -1 -1 1 1 1 -1 0 1 1 1 ITU= 1 0 -1 -1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00169 0.00204 0.00689 0.01953 0.02398 Eigenvalues --- 0.02593 0.03013 0.03533 0.03926 0.04686 Eigenvalues --- 0.05273 0.05533 0.05779 0.09589 0.10059 Eigenvalues --- 0.11625 0.13266 0.14327 0.15203 0.15588 Eigenvalues --- 0.15961 0.16182 0.16526 0.19654 0.20217 Eigenvalues --- 0.23257 0.26275 0.30607 0.31102 0.31108 Eigenvalues --- 0.31171 0.31183 0.31244 0.31327 0.31602 Eigenvalues --- 0.31839 0.32095 0.33417 0.36983 0.40136 Eigenvalues --- 0.64208 0.67202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 RFO step: Lambda=-3.06047313D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04151 -0.02820 -0.00716 -0.00615 Iteration 1 RMS(Cart)= 0.00122067 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48684 -0.00019 -0.00002 -0.00032 -0.00034 2.48650 R2 2.02349 -0.00001 0.00002 -0.00006 -0.00004 2.02345 R3 2.02887 0.00001 0.00001 0.00005 0.00006 2.02892 R4 2.48761 -0.00011 -0.00002 -0.00012 -0.00013 2.48748 R5 2.02808 0.00001 0.00001 0.00003 0.00004 2.02812 R6 2.03141 0.00005 0.00001 0.00012 0.00013 2.03154 R7 2.85923 0.00003 -0.00002 0.00016 0.00014 2.85937 R8 2.03554 0.00000 -0.00001 0.00000 -0.00001 2.03553 R9 2.85782 -0.00020 -0.00002 -0.00065 -0.00067 2.85715 R10 2.03496 -0.00001 0.00001 -0.00007 -0.00006 2.03490 R11 2.91576 0.00007 0.00000 0.00032 0.00032 2.91608 R12 2.05518 -0.00003 0.00001 -0.00011 -0.00010 2.05508 R13 2.05600 0.00002 -0.00001 0.00006 0.00006 2.05605 R14 2.04860 -0.00002 0.00003 -0.00004 -0.00001 2.04859 R15 2.05540 0.00004 0.00000 0.00016 0.00015 2.05555 A1 2.14088 -0.00001 -0.00003 -0.00002 -0.00004 2.14084 A2 2.11247 -0.00001 0.00005 -0.00004 0.00001 2.11248 A3 2.02969 0.00003 -0.00002 0.00006 0.00004 2.02973 A4 2.12549 0.00003 -0.00002 0.00026 0.00024 2.12573 A5 2.12815 -0.00006 0.00001 -0.00045 -0.00044 2.12772 A6 2.21924 -0.00006 -0.00012 -0.00009 -0.00022 2.21903 A7 2.07432 0.00004 0.00006 0.00020 0.00027 2.07458 A8 1.98952 0.00002 0.00006 -0.00011 -0.00005 1.98948 A9 2.18353 -0.00014 0.00003 -0.00061 -0.00058 2.18296 A10 2.08714 0.00009 -0.00004 0.00042 0.00038 2.08752 A11 2.01209 0.00005 0.00001 0.00016 0.00017 2.01226 A12 2.03032 0.00001 -0.00008 0.00030 0.00022 2.03054 A13 1.88309 -0.00002 0.00004 -0.00033 -0.00029 1.88280 A14 1.89630 0.00000 0.00005 0.00000 0.00004 1.89634 A15 1.89449 0.00001 -0.00007 -0.00009 -0.00016 1.89433 A16 1.90028 -0.00001 0.00004 -0.00006 -0.00002 1.90026 A17 1.85128 0.00001 0.00004 0.00017 0.00020 1.85148 A18 1.97767 0.00001 0.00005 0.00036 0.00041 1.97808 A19 1.92701 -0.00002 0.00010 -0.00012 -0.00001 1.92700 A20 1.88773 -0.00001 -0.00007 -0.00027 -0.00034 1.88739 A21 1.92356 0.00000 0.00000 0.00003 0.00003 1.92358 A22 1.87422 0.00001 -0.00005 -0.00013 -0.00018 1.87404 A23 1.86935 0.00001 -0.00004 0.00011 0.00006 1.86941 A24 4.25364 -0.00003 -0.00001 -0.00018 -0.00020 4.25344 A25 3.14165 0.00002 -0.00001 0.00105 0.00105 3.14270 D1 -0.03690 0.00003 0.00001 0.00089 0.00090 -0.03600 D2 3.12101 0.00002 -0.00018 0.00094 0.00075 3.12176 D3 3.12366 0.00004 0.00009 0.00086 0.00094 3.12460 D4 -0.00162 0.00003 -0.00011 0.00091 0.00080 -0.00082 D5 -3.11029 0.00003 0.00000 0.00116 0.00116 -3.10913 D6 -0.00133 0.00000 -0.00003 0.00008 0.00004 -0.00128 D7 0.03124 0.00001 0.00001 0.00011 0.00012 0.03136 D8 3.14021 -0.00002 -0.00003 -0.00098 -0.00100 3.13921 D9 0.01916 -0.00001 -0.00057 0.00004 -0.00053 0.01863 D10 -2.11341 -0.00001 -0.00045 0.00020 -0.00025 -2.11366 D11 2.16996 -0.00001 -0.00054 0.00018 -0.00036 2.16960 D12 -3.13807 0.00000 -0.00038 -0.00001 -0.00039 -3.13846 D13 1.01254 0.00000 -0.00027 0.00016 -0.00011 1.01243 D14 -0.98727 0.00000 -0.00035 0.00013 -0.00022 -0.98749 D15 -2.42872 0.00001 0.00050 0.00125 0.00175 -2.42696 D16 -0.26143 0.00000 0.00062 0.00147 0.00209 -0.25935 D17 1.77874 -0.00001 0.00058 0.00138 0.00195 1.78070 D18 0.74426 0.00003 0.00054 0.00228 0.00282 0.74708 D19 2.91154 0.00002 0.00065 0.00250 0.00316 2.91470 D20 -1.33147 0.00001 0.00061 0.00241 0.00303 -1.32844 D21 1.22692 -0.00001 0.00039 -0.00070 -0.00031 1.22662 D22 -0.94224 0.00001 0.00022 -0.00084 -0.00061 -0.94285 D23 -2.97277 -0.00001 0.00030 -0.00091 -0.00060 -2.97337 D24 -2.92969 -0.00002 0.00034 -0.00099 -0.00066 -2.93035 D25 1.18433 -0.00001 0.00017 -0.00113 -0.00096 1.18337 D26 -0.84620 -0.00003 0.00025 -0.00120 -0.00095 -0.84716 D27 -0.92181 -0.00001 0.00036 -0.00087 -0.00051 -0.92232 D28 -3.09097 0.00001 0.00019 -0.00101 -0.00082 -3.09179 D29 1.16168 -0.00001 0.00027 -0.00108 -0.00081 1.16088 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.004251 0.001800 NO RMS Displacement 0.001221 0.001200 NO Predicted change in Energy=-4.463023D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014827 -1.849624 0.819634 2 6 0 0.248808 0.292425 -2.304935 3 6 0 -0.363523 -0.857824 1.597139 4 6 0 -0.209907 0.786899 -1.174552 5 6 0 -0.130581 0.620100 1.371315 6 6 0 0.612503 1.005933 0.075097 7 1 0 0.523094 -1.693722 -0.109827 8 1 0 -0.376433 0.186412 -3.170770 9 1 0 -1.238968 1.097053 -1.108335 10 1 0 0.432295 1.002759 2.219494 11 1 0 -0.190446 -2.869727 1.084208 12 1 0 1.269758 -0.026561 -2.412802 13 1 0 -0.887424 -1.084006 2.510725 14 1 0 -1.091033 1.130876 1.391820 15 1 0 1.552115 0.469419 0.008141 16 1 0 0.852604 2.064793 0.141225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.795530 0.000000 3 C 1.315801 4.113904 0.000000 4 C 3.313387 1.316316 3.226606 0.000000 5 C 2.534765 3.710273 1.513115 2.552559 0.000000 6 C 3.010940 2.511159 2.596696 1.511938 1.543121 7 H 1.070765 2.972964 2.097272 2.797215 2.823977 8 H 4.496871 1.073236 4.880938 2.091220 4.569362 9 H 3.737910 2.071896 3.450730 1.076822 2.757657 10 H 3.204680 4.583525 2.117173 3.461007 1.087503 11 H 1.073661 4.656011 2.083461 4.298056 3.502129 12 H 3.917532 1.075047 4.408882 2.093893 4.086400 13 H 2.063981 5.135773 1.077158 4.188148 2.185187 14 H 3.230124 4.020469 2.127523 2.735136 1.088016 15 H 2.898230 2.660875 2.820667 2.145758 2.170810 16 H 4.060144 3.080512 3.484299 2.119720 2.137034 6 7 8 9 10 6 C 0.000000 7 H 2.707459 0.000000 8 H 3.490740 3.703165 0.000000 9 H 2.199263 3.448232 2.413891 0.000000 10 H 2.151958 3.564406 5.511389 3.725112 0.000000 11 H 4.084578 1.821495 5.242081 4.652094 4.083238 12 H 2.772665 2.939495 1.824779 3.042671 4.818611 13 H 3.542586 3.037862 5.844182 4.240070 2.486174 14 H 2.156712 3.583114 4.713799 2.504757 1.738386 15 H 1.084067 2.398329 3.728923 3.070926 2.535454 16 H 1.087752 3.781275 4.001020 2.621563 2.371451 11 12 13 14 15 11 H 0.000000 12 H 4.737602 0.000000 13 H 2.389463 5.478389 0.000000 14 H 4.112239 4.624732 2.489800 0.000000 15 H 3.917185 2.487306 3.824579 3.055867 0.000000 16 H 5.130951 3.327286 4.307803 2.492772 1.747067 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 1.443949 1.380671 0.160441 2 6 0 -2.286710 0.706189 -0.022060 3 6 0 1.787194 0.165677 -0.210105 4 6 0 -1.412589 -0.198630 -0.409235 5 6 0 0.956871 -1.093870 -0.093392 6 6 0 -0.455880 -0.929633 0.505259 7 1 0 0.482624 1.609057 0.573032 8 1 0 -2.962213 1.172198 -0.713702 9 1 0 -1.368026 -0.485824 -1.446095 10 1 0 1.510662 -1.803418 0.516954 11 1 0 2.120478 2.206385 0.045324 12 1 0 -2.364610 1.018718 1.003602 13 1 0 2.764343 0.008218 -0.635140 14 1 0 0.871088 -1.546676 -1.078983 15 1 0 -0.399555 -0.433831 1.467656 16 1 0 -0.851801 -1.927254 0.681906 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7016225 2.3972779 1.8681592 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9134322111 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000050 -0.000008 0.000037 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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(RHF) = -231.689160153 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0018 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 0.000016211 -0.000054983 -0.000041751 2 6 0.000005704 0.000021418 -0.000013536 3 6 -0.000017240 0.000025156 0.000018715 4 6 -0.000017510 -0.000023364 0.000007943 5 6 0.000010452 -0.000003816 0.000009108 6 6 0.000036431 0.000028375 -0.000013045 7 1 -0.000008879 0.000008608 -0.000003495 8 1 0.000007808 -0.000009858 0.000006381 9 1 -0.000005652 -0.000000230 0.000003976 10 1 -0.000001770 0.000009608 0.000009120 11 1 0.000001143 0.000007472 0.000008531 12 1 -0.000004248 -0.000014477 0.000002094 13 1 -0.000006055 0.000002670 -0.000003371 14 1 0.000009381 -0.000000721 -0.000004305 15 1 -0.000019325 0.000004284 0.000005167 16 1 -0.000006452 -0.000000144 0.000008468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054983 RMS 0.000015848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053453 RMS 0.000011578 Search for a local minimum. Step number 37 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 28 31 32 33 34 35 36 37 DE= -4.33D-07 DEPred=-4.46D-07 R= 9.71D-01 Trust test= 9.71D-01 RLast= 7.23D-03 DXMaxT set to 3.19D-01 ITU= 0 1 1 1 1 0 0 -1 -1 0 0 -1 -1 1 1 1 -1 0 1 1 ITU= 1 1 0 -1 -1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00169 0.00206 0.00612 0.01940 0.02376 Eigenvalues --- 0.02731 0.03029 0.03533 0.04033 0.04693 Eigenvalues --- 0.05254 0.05545 0.05929 0.09621 0.10070 Eigenvalues --- 0.11664 0.13285 0.14327 0.15077 0.15641 Eigenvalues --- 0.16033 0.16169 0.16452 0.20123 0.20761 Eigenvalues --- 0.23123 0.25909 0.30762 0.31078 0.31122 Eigenvalues --- 0.31175 0.31215 0.31244 0.31350 0.31768 Eigenvalues --- 0.31847 0.32129 0.33254 0.36630 0.39660 Eigenvalues --- 0.65740 0.68061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-2.11705887D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96943 0.03760 -0.00483 -0.00270 0.00050 Iteration 1 RMS(Cart)= 0.00062957 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48650 0.00005 0.00001 0.00008 0.00009 2.48659 R2 2.02345 0.00000 0.00000 0.00000 0.00000 2.02345 R3 2.02892 -0.00001 0.00000 -0.00001 -0.00001 2.02892 R4 2.48748 0.00001 0.00000 0.00000 0.00000 2.48748 R5 2.02812 -0.00001 0.00000 -0.00001 -0.00001 2.02811 R6 2.03154 0.00000 0.00000 -0.00001 -0.00001 2.03153 R7 2.85937 0.00001 0.00000 0.00005 0.00005 2.85942 R8 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R9 2.85715 0.00001 0.00001 -0.00001 0.00001 2.85716 R10 2.03490 0.00001 0.00000 0.00000 0.00001 2.03491 R11 2.91608 -0.00001 -0.00001 0.00003 0.00002 2.91610 R12 2.05508 0.00001 0.00000 0.00002 0.00002 2.05511 R13 2.05605 -0.00001 -0.00001 -0.00001 -0.00002 2.05603 R14 2.04859 -0.00002 0.00000 -0.00004 -0.00004 2.04855 R15 2.05555 0.00000 -0.00001 0.00001 0.00000 2.05555 A1 2.14084 -0.00001 0.00000 -0.00001 -0.00001 2.14082 A2 2.11248 -0.00001 0.00001 -0.00007 -0.00006 2.11241 A3 2.02973 0.00001 -0.00001 0.00008 0.00007 2.02980 A4 2.12573 0.00001 -0.00001 0.00008 0.00007 2.12580 A5 2.12772 0.00000 0.00001 -0.00005 -0.00003 2.12768 A6 2.21903 0.00000 -0.00002 0.00007 0.00005 2.21908 A7 2.07458 0.00000 0.00000 -0.00002 -0.00002 2.07457 A8 1.98948 0.00000 0.00001 -0.00005 -0.00003 1.98944 A9 2.18296 -0.00001 0.00002 -0.00002 -0.00001 2.18295 A10 2.08752 0.00001 -0.00002 0.00000 -0.00002 2.08750 A11 2.01226 0.00000 0.00000 0.00002 0.00003 2.01229 A12 2.03054 -0.00002 -0.00003 0.00001 -0.00002 2.03052 A13 1.88280 0.00002 0.00002 0.00007 0.00009 1.88289 A14 1.89634 0.00000 0.00001 -0.00003 -0.00002 1.89632 A15 1.89433 0.00001 0.00000 0.00004 0.00004 1.89437 A16 1.90026 0.00000 0.00000 -0.00010 -0.00010 1.90016 A17 1.85148 -0.00001 0.00000 0.00001 0.00001 1.85149 A18 1.97808 -0.00003 -0.00001 -0.00003 -0.00005 1.97804 A19 1.92700 0.00001 0.00002 0.00002 0.00004 1.92704 A20 1.88739 0.00002 0.00000 0.00004 0.00004 1.88743 A21 1.92358 0.00000 0.00000 -0.00006 -0.00006 1.92353 A22 1.87404 0.00001 0.00000 -0.00006 -0.00006 1.87398 A23 1.86941 0.00000 -0.00001 0.00010 0.00009 1.86950 A24 4.25344 0.00001 0.00001 0.00003 0.00004 4.25348 A25 3.14270 -0.00001 -0.00003 -0.00022 -0.00025 3.14245 D1 -0.03600 -0.00001 -0.00002 -0.00009 -0.00011 -0.03611 D2 3.12176 -0.00001 -0.00005 -0.00016 -0.00021 3.12155 D3 3.12460 0.00000 -0.00003 -0.00005 -0.00008 3.12452 D4 -0.00082 -0.00001 -0.00006 -0.00012 -0.00018 -0.00100 D5 -3.10913 0.00000 -0.00003 0.00001 -0.00002 -3.10915 D6 -0.00128 0.00000 0.00000 -0.00004 -0.00005 -0.00133 D7 0.03136 0.00001 -0.00001 0.00024 0.00023 0.03159 D8 3.13921 0.00001 0.00002 0.00018 0.00020 3.13941 D9 0.01863 0.00000 0.00006 -0.00041 -0.00034 0.01829 D10 -2.11366 -0.00001 0.00007 -0.00053 -0.00046 -2.11412 D11 2.16960 -0.00001 0.00005 -0.00056 -0.00050 2.16910 D12 -3.13846 0.00000 0.00009 -0.00033 -0.00024 -3.13871 D13 1.01243 0.00000 0.00010 -0.00046 -0.00036 1.01208 D14 -0.98749 -0.00001 0.00008 -0.00048 -0.00040 -0.98789 D15 -2.42696 0.00001 0.00002 0.00025 0.00028 -2.42669 D16 -0.25935 -0.00001 0.00003 0.00017 0.00020 -0.25915 D17 1.78070 0.00001 0.00003 0.00032 0.00035 1.78105 D18 0.74708 0.00001 -0.00001 0.00031 0.00030 0.74738 D19 2.91470 -0.00001 0.00000 0.00022 0.00023 2.91492 D20 -1.32844 0.00001 0.00000 0.00038 0.00038 -1.32806 D21 1.22662 -0.00002 0.00003 -0.00077 -0.00074 1.22588 D22 -0.94285 -0.00001 0.00001 -0.00073 -0.00072 -0.94358 D23 -2.97337 -0.00001 0.00002 -0.00078 -0.00076 -2.97414 D24 -2.93035 -0.00001 0.00003 -0.00064 -0.00060 -2.93095 D25 1.18337 0.00000 0.00002 -0.00060 -0.00058 1.18278 D26 -0.84716 0.00000 0.00003 -0.00065 -0.00062 -0.84778 D27 -0.92232 -0.00001 0.00004 -0.00066 -0.00062 -0.92294 D28 -3.09179 0.00000 0.00002 -0.00062 -0.00060 -3.09239 D29 1.16088 0.00000 0.00003 -0.00067 -0.00064 1.16024 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001842 0.001800 NO RMS Displacement 0.000630 0.001200 YES Predicted change in Energy=-4.179609D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014414 -1.849465 0.818996 2 6 0 0.249001 0.291987 -2.304621 3 6 0 -0.363379 -0.857770 1.596989 4 6 0 -0.209860 0.786643 -1.174376 5 6 0 -0.130361 0.620215 1.371484 6 6 0 0.612503 1.006294 0.075200 7 1 0 0.522119 -1.693385 -0.110740 8 1 0 -0.376157 0.185481 -3.170448 9 1 0 -1.239018 1.096510 -1.108266 10 1 0 0.432618 1.002736 2.219674 11 1 0 -0.190844 -2.869584 1.083506 12 1 0 1.269997 -0.026891 -2.412307 13 1 0 -0.886909 -1.084121 2.510744 14 1 0 -1.090787 1.131013 1.392148 15 1 0 1.552362 0.470245 0.008343 16 1 0 0.851989 2.065298 0.141249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.794447 0.000000 3 C 1.315849 4.113332 0.000000 4 C 3.312536 1.316317 3.226162 0.000000 5 C 2.534862 3.710175 1.513140 2.552532 0.000000 6 C 3.011030 2.511158 2.596713 1.511942 1.543132 7 H 1.070764 2.971432 2.097306 2.796006 2.824087 8 H 4.495466 1.073229 4.880265 2.091256 4.569306 9 H 3.736870 2.071888 3.450269 1.076826 2.757741 10 H 3.204972 4.583461 2.117270 3.461076 1.087517 11 H 1.073656 4.654932 2.083465 4.297253 3.502183 12 H 3.916578 1.075041 4.408257 2.093869 4.086175 13 H 2.064011 5.135338 1.077156 4.187870 2.185186 14 H 3.230049 4.020584 2.127520 2.735264 1.088006 15 H 2.898879 2.660888 2.820902 2.145777 2.170761 16 H 4.060326 3.080667 3.484340 2.119753 2.136997 6 7 8 9 10 6 C 0.000000 7 H 2.707584 0.000000 8 H 3.490761 3.701196 0.000000 9 H 2.199286 3.446763 2.413938 0.000000 10 H 2.152008 3.564815 5.511391 3.725364 0.000000 11 H 4.084664 1.821533 5.240600 4.651068 4.083435 12 H 2.772627 2.938322 1.824747 3.042648 4.818358 13 H 3.542590 3.037883 5.843688 4.239854 2.486130 14 H 2.156641 3.582926 4.714022 2.505041 1.738394 15 H 1.084045 2.399349 3.728939 3.070965 2.535224 16 H 1.087752 3.781535 4.001173 2.621478 2.371658 11 12 13 14 15 11 H 0.000000 12 H 4.736630 0.000000 13 H 2.389433 5.477810 0.000000 14 H 4.112169 4.624707 2.489907 0.000000 15 H 3.917806 2.487251 3.824671 3.055776 0.000000 16 H 5.131121 3.327556 4.307796 2.492391 1.747106 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 1.443106 1.380997 0.160451 2 6 0 -2.286381 0.706071 -0.021831 3 6 0 1.787014 0.166049 -0.209800 4 6 0 -1.412257 -0.198598 -0.409352 5 6 0 0.957153 -1.093862 -0.093410 6 6 0 -0.455813 -0.930225 0.504926 7 1 0 0.481445 1.609067 0.572429 8 1 0 -2.961706 1.172601 -0.713284 9 1 0 -1.367526 -0.485188 -1.446376 10 1 0 1.511067 -1.803366 0.516897 11 1 0 2.119451 2.206898 0.045633 12 1 0 -2.364306 1.018126 1.003968 13 1 0 2.764408 0.008950 -0.634402 14 1 0 0.871663 -1.546492 -1.079095 15 1 0 -0.399780 -0.435151 1.467691 16 1 0 -0.851644 -1.928047 0.680633 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7002487 2.3981405 1.8684450 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9184935868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_gauche_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000118 0.000028 -0.000085 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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(RHF) = -231.689160197 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0018 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 0.000002807 0.000000917 -0.000002504 2 6 0.000011076 0.000005023 -0.000004931 3 6 0.000001257 -0.000003666 -0.000006370 4 6 -0.000017710 -0.000004182 -0.000004135 5 6 0.000001576 -0.000014483 -0.000006973 6 6 0.000014308 0.000020050 0.000004694 7 1 -0.000003049 0.000003680 0.000006842 8 1 -0.000000323 -0.000004986 0.000005865 9 1 -0.000001967 0.000002851 0.000007470 10 1 -0.000004585 -0.000000659 -0.000001033 11 1 -0.000003040 0.000003607 0.000002326 12 1 0.000004858 -0.000004540 -0.000002519 13 1 0.000000212 0.000000056 0.000001701 14 1 -0.000000901 0.000001317 0.000004056 15 1 -0.000005712 -0.000002200 -0.000004859 16 1 0.000001193 -0.000002785 0.000000370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020050 RMS 0.000006243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013881 RMS 0.000004407 Search for a local minimum. Step number 38 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 28 31 32 33 34 35 36 37 38 DE= -4.43D-08 DEPred=-4.18D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.39D-03 DXMaxT set to 3.19D-01 ITU= 0 0 1 1 1 1 0 0 -1 -1 0 0 -1 -1 1 1 1 -1 0 1 ITU= 1 1 1 0 -1 -1 1 1 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00169 0.00204 0.00635 0.01939 0.02402 Eigenvalues --- 0.02697 0.03103 0.03569 0.04096 0.04669 Eigenvalues --- 0.05128 0.05300 0.05664 0.09681 0.10104 Eigenvalues --- 0.11693 0.13280 0.14350 0.15075 0.15728 Eigenvalues --- 0.15919 0.16193 0.16412 0.19847 0.20727 Eigenvalues --- 0.22372 0.25911 0.30810 0.31080 0.31118 Eigenvalues --- 0.31161 0.31181 0.31252 0.31378 0.31671 Eigenvalues --- 0.32144 0.32400 0.33263 0.36240 0.39650 Eigenvalues --- 0.65572 0.69709 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-3.09520908D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.08935 -0.07798 -0.01987 0.00614 0.00236 Iteration 1 RMS(Cart)= 0.00014358 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48659 -0.00001 0.00001 -0.00001 -0.00001 2.48659 R2 2.02345 -0.00001 0.00000 -0.00002 -0.00002 2.02343 R3 2.02892 0.00000 0.00000 -0.00001 -0.00001 2.02891 R4 2.48748 0.00001 0.00000 0.00000 0.00001 2.48749 R5 2.02811 0.00000 0.00000 -0.00001 -0.00001 2.02810 R6 2.03153 0.00001 0.00000 0.00001 0.00001 2.03155 R7 2.85942 0.00000 0.00001 -0.00001 -0.00001 2.85941 R8 2.03553 0.00000 0.00000 0.00000 0.00000 2.03553 R9 2.85716 0.00000 0.00000 0.00002 0.00002 2.85717 R10 2.03491 0.00000 0.00000 0.00001 0.00000 2.03491 R11 2.91610 0.00000 0.00001 0.00001 0.00002 2.91611 R12 2.05511 0.00000 0.00000 -0.00001 -0.00001 2.05510 R13 2.05603 0.00000 0.00000 0.00000 0.00000 2.05604 R14 2.04855 0.00000 -0.00001 0.00000 -0.00001 2.04854 R15 2.05555 0.00000 0.00000 -0.00002 -0.00001 2.05554 A1 2.14082 0.00000 0.00000 -0.00003 -0.00002 2.14080 A2 2.11241 0.00000 -0.00001 -0.00001 -0.00002 2.11239 A3 2.02980 0.00001 0.00001 0.00003 0.00004 2.02985 A4 2.12580 0.00000 0.00001 -0.00002 -0.00001 2.12579 A5 2.12768 0.00000 -0.00001 0.00002 0.00001 2.12770 A6 2.21908 0.00000 0.00003 -0.00001 0.00002 2.21910 A7 2.07457 0.00000 -0.00001 0.00001 0.00000 2.07456 A8 1.98944 0.00000 -0.00002 0.00000 -0.00002 1.98943 A9 2.18295 -0.00001 -0.00001 -0.00004 -0.00005 2.18290 A10 2.08750 0.00001 0.00001 0.00006 0.00007 2.08757 A11 2.01229 0.00000 0.00000 -0.00002 -0.00002 2.01226 A12 2.03052 0.00001 0.00002 0.00002 0.00004 2.03057 A13 1.88289 0.00000 -0.00001 0.00000 -0.00001 1.88288 A14 1.89632 0.00000 -0.00001 0.00000 -0.00001 1.89631 A15 1.89437 0.00000 0.00001 0.00000 0.00001 1.89438 A16 1.90016 0.00000 -0.00001 0.00001 0.00000 1.90016 A17 1.85149 0.00000 -0.00001 -0.00004 -0.00004 1.85145 A18 1.97804 -0.00001 0.00000 -0.00007 -0.00008 1.97796 A19 1.92704 0.00000 -0.00002 -0.00003 -0.00005 1.92699 A20 1.88743 0.00001 0.00001 0.00006 0.00007 1.88750 A21 1.92353 0.00001 -0.00001 0.00000 0.00000 1.92352 A22 1.87398 0.00000 0.00000 0.00004 0.00004 1.87402 A23 1.86950 0.00000 0.00002 0.00002 0.00004 1.86954 A24 4.25348 0.00000 0.00000 0.00000 0.00001 4.25348 A25 3.14245 0.00000 -0.00001 -0.00011 -0.00012 3.14233 D1 -0.03611 0.00000 0.00000 0.00001 0.00001 -0.03610 D2 3.12155 0.00000 0.00002 0.00001 0.00003 3.12158 D3 3.12452 0.00000 0.00000 0.00002 0.00002 3.12454 D4 -0.00100 0.00000 0.00002 0.00002 0.00004 -0.00096 D5 -3.10915 0.00000 0.00001 -0.00017 -0.00016 -3.10931 D6 -0.00133 0.00000 0.00000 -0.00010 -0.00010 -0.00143 D7 0.03159 0.00000 0.00002 -0.00006 -0.00004 0.03155 D8 3.13941 0.00000 0.00001 0.00001 0.00002 3.13943 D9 0.01829 0.00000 -0.00004 0.00019 0.00015 0.01843 D10 -2.11412 0.00000 -0.00007 0.00018 0.00011 -2.11401 D11 2.16910 0.00000 -0.00005 0.00022 0.00017 2.16927 D12 -3.13871 0.00000 -0.00007 0.00019 0.00012 -3.13858 D13 1.01208 0.00000 -0.00009 0.00018 0.00009 1.01216 D14 -0.98789 0.00000 -0.00008 0.00022 0.00015 -0.98775 D15 -2.42669 0.00000 -0.00007 0.00027 0.00021 -2.42648 D16 -0.25915 0.00000 -0.00009 0.00020 0.00010 -0.25904 D17 1.78105 0.00000 -0.00008 0.00023 0.00016 1.78121 D18 0.74738 0.00000 -0.00006 0.00021 0.00015 0.74753 D19 2.91492 0.00000 -0.00008 0.00013 0.00005 2.91497 D20 -1.32806 0.00000 -0.00007 0.00017 0.00010 -1.32796 D21 1.22588 -0.00001 -0.00012 -0.00004 -0.00016 1.22572 D22 -0.94358 0.00000 -0.00008 0.00006 -0.00003 -0.94360 D23 -2.97414 0.00000 -0.00010 0.00001 -0.00009 -2.97423 D24 -2.93095 0.00000 -0.00010 -0.00003 -0.00013 -2.93108 D25 1.18278 0.00000 -0.00007 0.00007 0.00000 1.18278 D26 -0.84778 0.00000 -0.00008 0.00002 -0.00006 -0.84784 D27 -0.92294 -0.00001 -0.00011 -0.00007 -0.00017 -0.92311 D28 -3.09239 0.00000 -0.00007 0.00003 -0.00004 -3.09243 D29 1.16024 0.00000 -0.00009 -0.00002 -0.00011 1.16013 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000575 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-4.876250D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3158 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0708 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0737 -DE/DX = 0.0 ! ! R4 R(2,4) 1.3163 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0732 -DE/DX = 0.0 ! ! R6 R(2,12) 1.075 -DE/DX = 0.0 ! ! R7 R(3,5) 1.5131 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0772 -DE/DX = 0.0 ! ! R9 R(4,6) 1.5119 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0768 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5431 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0875 -DE/DX = 0.0 ! ! R13 R(5,14) 1.088 -DE/DX = 0.0 ! ! R14 R(6,15) 1.084 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0878 -DE/DX = 0.0 ! ! A1 A(3,1,7) 122.66 -DE/DX = 0.0 ! ! A2 A(3,1,11) 121.0324 -DE/DX = 0.0 ! ! A3 A(7,1,11) 116.2992 -DE/DX = 0.0 ! ! A4 A(4,2,8) 121.7993 -DE/DX = 0.0 ! ! A5 A(4,2,12) 121.9072 -DE/DX = 0.0 ! ! A6 A(1,3,5) 127.1438 -DE/DX = 0.0 ! ! A7 A(1,3,13) 118.8638 -DE/DX = 0.0 ! ! A8 A(5,3,13) 113.9867 -DE/DX = 0.0 ! ! A9 A(2,4,6) 125.0738 -DE/DX = 0.0 ! ! A10 A(2,4,9) 119.6048 -DE/DX = 0.0 ! ! A11 A(6,4,9) 115.2957 -DE/DX = 0.0 ! ! A12 A(3,5,6) 116.3404 -DE/DX = 0.0 ! ! A13 A(3,5,10) 107.8816 -DE/DX = 0.0 ! ! A14 A(3,5,14) 108.6511 -DE/DX = 0.0 ! ! A15 A(6,5,10) 108.5396 -DE/DX = 0.0 ! ! A16 A(6,5,14) 108.8714 -DE/DX = 0.0 ! ! A17 A(10,5,14) 106.0827 -DE/DX = 0.0 ! ! A18 A(4,6,5) 113.3332 -DE/DX = 0.0 ! ! A19 A(4,6,15) 110.4113 -DE/DX = 0.0 ! ! A20 A(4,6,16) 108.142 -DE/DX = 0.0 ! ! A21 A(5,6,15) 110.21 -DE/DX = 0.0 ! ! A22 A(5,6,16) 107.3711 -DE/DX = 0.0 ! ! A23 A(15,6,16) 107.1145 -DE/DX = 0.0 ! ! A24 L(8,2,12,4,-1) 243.7064 -DE/DX = 0.0 ! ! A25 L(8,2,12,4,-2) 180.049 -DE/DX = 0.0 ! ! D1 D(7,1,3,5) -2.0689 -DE/DX = 0.0 ! ! D2 D(7,1,3,13) 178.8516 -DE/DX = 0.0 ! ! D3 D(11,1,3,5) 179.0219 -DE/DX = 0.0 ! ! D4 D(11,1,3,13) -0.0576 -DE/DX = 0.0 ! ! D5 D(8,2,4,6) -178.141 -DE/DX = 0.0 ! ! D6 D(8,2,4,9) -0.0761 -DE/DX = 0.0 ! ! D7 D(12,2,4,6) 1.81 -DE/DX = 0.0 ! ! D8 D(12,2,4,9) 179.8749 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 1.0478 -DE/DX = 0.0 ! ! D10 D(1,3,5,10) -121.1299 -DE/DX = 0.0 ! ! D11 D(1,3,5,14) 124.2802 -DE/DX = 0.0 ! ! D12 D(13,3,5,6) -179.8346 -DE/DX = 0.0 ! ! D13 D(13,3,5,10) 57.9877 -DE/DX = 0.0 ! ! D14 D(13,3,5,14) -56.6021 -DE/DX = 0.0 ! ! D15 D(2,4,6,5) -139.039 -DE/DX = 0.0 ! ! D16 D(2,4,6,15) -14.848 -DE/DX = 0.0 ! ! D17 D(2,4,6,16) 102.0468 -DE/DX = 0.0 ! ! D18 D(9,4,6,5) 42.8219 -DE/DX = 0.0 ! ! D19 D(9,4,6,15) 167.0129 -DE/DX = 0.0 ! ! D20 D(9,4,6,16) -76.0923 -DE/DX = 0.0 ! ! D21 D(3,5,6,4) 70.2375 -DE/DX = 0.0 ! ! D22 D(3,5,6,15) -54.0629 -DE/DX = 0.0 ! ! D23 D(3,5,6,16) -170.4054 -DE/DX = 0.0 ! ! D24 D(10,5,6,4) -167.9311 -DE/DX = 0.0 ! ! D25 D(10,5,6,15) 67.7685 -DE/DX = 0.0 ! ! D26 D(10,5,6,16) -48.574 -DE/DX = 0.0 ! ! D27 D(14,5,6,4) -52.8805 -DE/DX = 0.0 ! ! D28 D(14,5,6,15) -177.1809 -DE/DX = 0.0 ! ! D29 D(14,5,6,16) 66.4766 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014414 -1.849465 0.818996 2 6 0 0.249001 0.291987 -2.304621 3 6 0 -0.363379 -0.857770 1.596989 4 6 0 -0.209860 0.786643 -1.174376 5 6 0 -0.130361 0.620215 1.371484 6 6 0 0.612503 1.006294 0.075200 7 1 0 0.522119 -1.693385 -0.110740 8 1 0 -0.376157 0.185481 -3.170448 9 1 0 -1.239018 1.096510 -1.108266 10 1 0 0.432618 1.002736 2.219674 11 1 0 -0.190844 -2.869584 1.083506 12 1 0 1.269997 -0.026891 -2.412307 13 1 0 -0.886909 -1.084121 2.510744 14 1 0 -1.090787 1.131013 1.392148 15 1 0 1.552362 0.470245 0.008343 16 1 0 0.851989 2.065298 0.141249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.794447 0.000000 3 C 1.315849 4.113332 0.000000 4 C 3.312536 1.316317 3.226162 0.000000 5 C 2.534862 3.710175 1.513140 2.552532 0.000000 6 C 3.011030 2.511158 2.596713 1.511942 1.543132 7 H 1.070764 2.971432 2.097306 2.796006 2.824087 8 H 4.495466 1.073229 4.880265 2.091256 4.569306 9 H 3.736870 2.071888 3.450269 1.076826 2.757741 10 H 3.204972 4.583461 2.117270 3.461076 1.087517 11 H 1.073656 4.654932 2.083465 4.297253 3.502183 12 H 3.916578 1.075041 4.408257 2.093869 4.086175 13 H 2.064011 5.135338 1.077156 4.187870 2.185186 14 H 3.230049 4.020584 2.127520 2.735264 1.088006 15 H 2.898879 2.660888 2.820902 2.145777 2.170761 16 H 4.060326 3.080667 3.484340 2.119753 2.136997 6 7 8 9 10 6 C 0.000000 7 H 2.707584 0.000000 8 H 3.490761 3.701196 0.000000 9 H 2.199286 3.446763 2.413938 0.000000 10 H 2.152008 3.564815 5.511391 3.725364 0.000000 11 H 4.084664 1.821533 5.240600 4.651068 4.083435 12 H 2.772627 2.938322 1.824747 3.042648 4.818358 13 H 3.542590 3.037883 5.843688 4.239854 2.486130 14 H 2.156641 3.582926 4.714022 2.505041 1.738394 15 H 1.084045 2.399349 3.728939 3.070965 2.535224 16 H 1.087752 3.781535 4.001173 2.621478 2.371658 11 12 13 14 15 11 H 0.000000 12 H 4.736630 0.000000 13 H 2.389433 5.477810 0.000000 14 H 4.112169 4.624707 2.489907 0.000000 15 H 3.917806 2.487251 3.824671 3.055776 0.000000 16 H 5.131121 3.327556 4.307796 2.492391 1.747106 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 1.443106 1.380997 0.160451 2 6 0 -2.286381 0.706071 -0.021831 3 6 0 1.787014 0.166049 -0.209800 4 6 0 -1.412257 -0.198598 -0.409352 5 6 0 0.957153 -1.093862 -0.093410 6 6 0 -0.455813 -0.930225 0.504926 7 1 0 0.481445 1.609067 0.572429 8 1 0 -2.961706 1.172601 -0.713284 9 1 0 -1.367526 -0.485188 -1.446376 10 1 0 1.511067 -1.803366 0.516897 11 1 0 2.119451 2.206898 0.045633 12 1 0 -2.364306 1.018126 1.003968 13 1 0 2.764408 0.008950 -0.634402 14 1 0 0.871663 -1.546492 -1.079095 15 1 0 -0.399780 -0.435151 1.467691 16 1 0 -0.851644 -1.928047 0.680633 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7002487 2.3981405 1.8684450 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17270 -11.17042 -11.16953 -11.16832 -11.15538 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97694 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73577 -0.65623 -0.63294 -0.61761 Alpha occ. eigenvalues -- -0.57448 -0.55080 -0.54386 -0.48578 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18785 0.19985 0.27426 0.29064 0.30542 Alpha virt. eigenvalues -- 0.32661 0.34767 0.35551 0.36304 0.37387 Alpha virt. eigenvalues -- 0.39140 0.39762 0.42512 0.50953 0.52383 Alpha virt. eigenvalues -- 0.59568 0.61771 0.87418 0.88869 0.92700 Alpha virt. eigenvalues -- 0.96032 0.97486 1.02560 1.02893 1.05967 Alpha virt. eigenvalues -- 1.08891 1.09458 1.11624 1.12303 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23740 1.29962 1.34393 1.34919 Alpha virt. eigenvalues -- 1.37244 1.37800 1.39579 1.41214 1.43920 Alpha virt. eigenvalues -- 1.45568 1.48265 1.57860 1.63413 1.67194 Alpha virt. eigenvalues -- 1.73034 1.77555 2.02161 2.05143 2.26910 Alpha virt. eigenvalues -- 2.57194 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.207961 -0.001601 0.547561 -0.003295 -0.069260 -0.002012 2 C -0.001601 5.197732 0.000093 0.546557 0.001827 -0.079089 3 C 0.547561 0.000093 5.253995 0.004362 0.263889 -0.071136 4 C -0.003295 0.546557 0.004362 5.271391 -0.084681 0.264598 5 C -0.069260 0.001827 0.263889 -0.084681 5.439342 0.254138 6 C -0.002012 -0.079089 -0.071136 0.264598 0.254138 5.445831 7 H 0.394865 0.002509 -0.048621 0.001550 -0.003630 -0.001659 8 H 0.000009 0.396765 0.000000 -0.050905 -0.000066 0.002574 9 H -0.000007 -0.039822 0.000289 0.398274 -0.000977 -0.040462 10 H 0.000786 -0.000045 -0.050227 0.003670 0.388655 -0.040389 11 H 0.396973 0.000015 -0.052781 0.000031 0.002569 -0.000002 12 H -0.000025 0.400340 -0.000004 -0.055827 0.000025 -0.001587 13 H -0.045006 0.000000 0.404301 -0.000058 -0.042546 0.002197 14 H 0.001095 0.000102 -0.049248 -0.002434 0.382864 -0.043156 15 H 0.001617 0.001949 -0.001169 -0.049037 -0.039263 0.390943 16 H -0.000061 -0.000595 0.003430 -0.050426 -0.046792 0.388919 7 8 9 10 11 12 1 C 0.394865 0.000009 -0.000007 0.000786 0.396973 -0.000025 2 C 0.002509 0.396765 -0.039822 -0.000045 0.000015 0.400340 3 C -0.048621 0.000000 0.000289 -0.050227 -0.052781 -0.000004 4 C 0.001550 -0.050905 0.398274 0.003670 0.000031 -0.055827 5 C -0.003630 -0.000066 -0.000977 0.388655 0.002569 0.000025 6 C -0.001659 0.002574 -0.040462 -0.040389 -0.000002 -0.001587 7 H 0.450784 0.000011 0.000087 0.000054 -0.021078 0.000275 8 H 0.000011 0.465347 -0.002193 0.000000 0.000000 -0.021718 9 H 0.000087 -0.002193 0.456249 -0.000016 0.000000 0.002297 10 H 0.000054 0.000000 -0.000016 0.507674 -0.000055 0.000000 11 H -0.021078 0.000000 0.000000 -0.000055 0.469749 0.000000 12 H 0.000275 -0.021718 0.002297 0.000000 0.000000 0.472053 13 H 0.002184 0.000000 -0.000009 -0.000554 -0.002799 0.000000 14 H 0.000062 0.000000 0.002456 -0.029122 -0.000053 0.000003 15 H 0.000411 0.000043 0.002112 -0.001614 -0.000025 0.002021 16 H 0.000124 -0.000071 0.000518 -0.002450 0.000000 0.000127 13 14 15 16 1 C -0.045006 0.001095 0.001617 -0.000061 2 C 0.000000 0.000102 0.001949 -0.000595 3 C 0.404301 -0.049248 -0.001169 0.003430 4 C -0.000058 -0.002434 -0.049037 -0.050426 5 C -0.042546 0.382864 -0.039263 -0.046792 6 C 0.002197 -0.043156 0.390943 0.388919 7 H 0.002184 0.000062 0.000411 0.000124 8 H 0.000000 0.000000 0.000043 -0.000071 9 H -0.000009 0.002456 0.002112 0.000518 10 H -0.000554 -0.029122 -0.001614 -0.002450 11 H -0.002799 -0.000053 -0.000025 0.000000 12 H 0.000000 0.000003 0.002021 0.000127 13 H 0.466372 -0.000600 0.000004 -0.000030 14 H -0.000600 0.519194 0.003138 -0.000898 15 H 0.000004 0.003138 0.491462 -0.023218 16 H -0.000030 -0.000898 -0.023218 0.501130 Mulliken charges: 1 1 C -0.429601 2 C -0.426735 3 C -0.204734 4 C -0.193769 5 C -0.446093 6 C -0.469710 7 H 0.222070 8 H 0.210203 9 H 0.221204 10 H 0.223630 11 H 0.207458 12 H 0.202018 13 H 0.216545 14 H 0.216596 15 H 0.220626 16 H 0.230292 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000072 2 C -0.014514 3 C 0.011811 4 C 0.027435 5 C -0.005867 6 C -0.018792 Electronic spatial extent (au): = 702.3109 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1280 Y= -0.5199 Z= -0.0290 Tot= 0.5362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0975 YY= -37.8976 ZZ= -38.9863 XY= -1.4896 XZ= -0.7022 YZ= 0.9621 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4370 YY= 0.7629 ZZ= -0.3259 XY= -1.4896 XZ= -0.7022 YZ= 0.9621 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2908 YYY= 0.1508 ZZZ= -0.6326 XYY= 1.6986 XXY= 5.1654 XXZ= -4.5772 XZZ= -4.3008 YZZ= -1.6721 YYZ= 1.5575 XYZ= -0.5759 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4961 YYYY= -260.9035 ZZZZ= -88.6418 XXXY= -16.2493 XXXZ= -5.1053 YYYX= 5.9788 YYYZ= 0.4080 ZZZX= -0.1241 ZZZY= 3.3085 XXYY= -137.9889 XXZZ= -116.5613 YYZZ= -60.3641 XXYZ= -2.5623 YYXZ= 0.1675 ZZXY= -5.1090 N-N= 2.209184935868D+02 E-N=-9.800660330468D+02 KE= 2.312718614937D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RHF|3-21G|C6H10|ML4111|10-Mar-2014 |0||# opt hf/3-21g geom=connectivity||hexadiene_gauche_opt||0,1|C,0.01 44135013,-1.8494650803,0.8189961595|C,0.2490006205,0.2919866194,-2.304 6205276|C,-0.3633787281,-0.8577703637,1.5969886339|C,-0.2098599119,0.7 866426882,-1.1743756668|C,-0.1303613456,0.6202153667,1.3714842072|C,0. 612502916,1.0062940953,0.0752003088|H,0.5221189497,-1.6933848886,-0.11 07398391|H,-0.3761565179,0.1854812002,-3.1704476839|H,-1.2390178446,1. 0965098629,-1.1082655872|H,0.4326175476,1.00273589,2.2196736603|H,-0.1 908435187,-2.8695839062,1.0835059038|H,1.2699971414,-0.02689079,-2.412 3065755|H,-0.8869085666,-1.0841209613,2.5107435192|H,-1.090786663,1.13 10127023,1.3921480494|H,1.5523624946,0.4702451071,0.0083427426|H,0.851 9891052,2.065298028,0.1412491255||Version=EM64W-G09RevD.01|State=1-A|H F=-231.6891602|RMSD=2.419e-009|RMSF=6.243e-006|Dipole=-0.0121776,0.166 7361,0.1286539|Quadrupole=-0.168442,-0.3465468,0.5149888,-0.5455716,-0 .770143,1.0752432|PG=C01 [X(C6H10)]||@ THAT'S WHAT MAKES US A GREAT COUNTRY. THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 1 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 14:10:59 2014.