Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4796. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO 631G.chk Default route: MaxDisk=10GB ------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.20134 0.74913 -0.18446 C -1.20297 -0.74664 0.18444 C 0.12248 1.4188 0.04877 C 0.11948 -1.41911 -0.04872 C 1.27207 0.72664 0.08033 C 1.27043 -0.72923 -0.0803 H -1.4634 -0.86485 1.25908 H -1.46144 0.86793 -1.25912 H -2.00271 -1.26415 -0.38012 H -1.99999 1.26839 0.38004 H 0.08519 -2.49983 -0.15934 H 0.09036 2.49958 0.15943 H 2.23429 -1.21059 -0.2261 H 2.23687 1.206 0.22589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5406 estimate D2E/DX2 ! ! R2 R(1,3) 1.5018 estimate D2E/DX2 ! ! R3 R(1,8) 1.112 estimate D2E/DX2 ! ! R4 R(1,10) 1.1073 estimate D2E/DX2 ! ! R5 R(2,4) 1.5018 estimate D2E/DX2 ! ! R6 R(2,7) 1.112 estimate D2E/DX2 ! ! R7 R(2,9) 1.1073 estimate D2E/DX2 ! ! R8 R(3,5) 1.3423 estimate D2E/DX2 ! ! R9 R(3,12) 1.0869 estimate D2E/DX2 ! ! R10 R(4,6) 1.3422 estimate D2E/DX2 ! ! R11 R(4,11) 1.0869 estimate D2E/DX2 ! ! R12 R(5,6) 1.4647 estimate D2E/DX2 ! ! R13 R(5,14) 1.0871 estimate D2E/DX2 ! ! R14 R(6,13) 1.0872 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.3714 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.5648 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.4178 estimate D2E/DX2 ! ! A4 A(3,1,8) 107.9765 estimate D2E/DX2 ! ! A5 A(3,1,10) 110.335 estimate D2E/DX2 ! ! A6 A(8,1,10) 105.8939 estimate D2E/DX2 ! ! A7 A(1,2,4) 113.3681 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.5637 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.4178 estimate D2E/DX2 ! ! A10 A(4,2,7) 107.9778 estimate D2E/DX2 ! ! A11 A(4,2,9) 110.3376 estimate D2E/DX2 ! ! A12 A(7,2,9) 105.8948 estimate D2E/DX2 ! ! A13 A(1,3,5) 121.9165 estimate D2E/DX2 ! ! A14 A(1,3,12) 115.669 estimate D2E/DX2 ! ! A15 A(5,3,12) 122.3893 estimate D2E/DX2 ! ! A16 A(2,4,6) 121.9093 estimate D2E/DX2 ! ! A17 A(2,4,11) 115.6738 estimate D2E/DX2 ! ! A18 A(6,4,11) 122.3918 estimate D2E/DX2 ! ! A19 A(3,5,6) 120.5984 estimate D2E/DX2 ! ! A20 A(3,5,14) 122.4029 estimate D2E/DX2 ! ! A21 A(6,5,14) 116.9986 estimate D2E/DX2 ! ! A22 A(4,6,5) 120.6143 estimate D2E/DX2 ! ! A23 A(4,6,13) 122.398 estimate D2E/DX2 ! ! A24 A(5,6,13) 116.9875 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -32.6152 estimate D2E/DX2 ! ! D2 D(3,1,2,7) 88.0735 estimate D2E/DX2 ! ! D3 D(3,1,2,9) -156.2398 estimate D2E/DX2 ! ! D4 D(8,1,2,4) 88.0749 estimate D2E/DX2 ! ! D5 D(8,1,2,7) -151.2363 estimate D2E/DX2 ! ! D6 D(8,1,2,9) -35.5497 estimate D2E/DX2 ! ! D7 D(10,1,2,4) -156.2388 estimate D2E/DX2 ! ! D8 D(10,1,2,7) -35.5501 estimate D2E/DX2 ! ! D9 D(10,1,2,9) 80.1366 estimate D2E/DX2 ! ! D10 D(2,1,3,5) 23.3974 estimate D2E/DX2 ! ! D11 D(2,1,3,12) -158.3868 estimate D2E/DX2 ! ! D12 D(8,1,3,5) -98.1863 estimate D2E/DX2 ! ! D13 D(8,1,3,12) 80.0295 estimate D2E/DX2 ! ! D14 D(10,1,3,5) 146.5176 estimate D2E/DX2 ! ! D15 D(10,1,3,12) -35.2666 estimate D2E/DX2 ! ! D16 D(1,2,4,6) 23.3898 estimate D2E/DX2 ! ! D17 D(1,2,4,11) -158.3911 estimate D2E/DX2 ! ! D18 D(7,2,4,6) -98.1912 estimate D2E/DX2 ! ! D19 D(7,2,4,11) 80.0279 estimate D2E/DX2 ! ! D20 D(9,2,4,6) 146.5095 estimate D2E/DX2 ! ! D21 D(9,2,4,11) -35.2714 estimate D2E/DX2 ! ! D22 D(1,3,5,6) -1.5672 estimate D2E/DX2 ! ! D23 D(1,3,5,14) 178.5694 estimate D2E/DX2 ! ! D24 D(12,3,5,6) -179.6628 estimate D2E/DX2 ! ! D25 D(12,3,5,14) 0.4739 estimate D2E/DX2 ! ! D26 D(2,4,6,5) -1.5597 estimate D2E/DX2 ! ! D27 D(2,4,6,13) 178.5873 estimate D2E/DX2 ! ! D28 D(11,4,6,5) -179.6587 estimate D2E/DX2 ! ! D29 D(11,4,6,13) 0.4883 estimate D2E/DX2 ! ! D30 D(3,5,6,4) -10.6446 estimate D2E/DX2 ! ! D31 D(3,5,6,13) 169.2161 estimate D2E/DX2 ! ! D32 D(14,5,6,4) 169.2259 estimate D2E/DX2 ! ! D33 D(14,5,6,13) -10.9134 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.201337 0.749132 -0.184464 2 6 0 -1.202974 -0.746637 0.184435 3 6 0 0.122475 1.418795 0.048770 4 6 0 0.119475 -1.419114 -0.048722 5 6 0 1.272072 0.726640 0.080325 6 6 0 1.270430 -0.729231 -0.080304 7 1 0 -1.463404 -0.864847 1.259078 8 1 0 -1.461442 0.867929 -1.259121 9 1 0 -2.002713 -1.264154 -0.380116 10 1 0 -1.999994 1.268390 0.380036 11 1 0 0.085186 -2.499825 -0.159339 12 1 0 0.090364 2.499584 0.159430 13 1 0 2.234289 -1.210591 -0.226096 14 1 0 2.236868 1.206001 0.225887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540589 0.000000 3 C 1.501774 2.542502 0.000000 4 C 2.542491 1.501819 2.839585 0.000000 5 C 2.487644 2.882228 1.342255 2.439138 0.000000 6 C 2.882020 2.487593 2.438950 1.342249 1.464706 7 H 2.181151 1.112050 3.032306 2.126748 3.377146 8 H 1.112050 2.181166 2.126694 3.032314 3.047323 9 H 2.175731 1.107305 3.449432 2.153489 3.859985 10 H 1.107313 2.175738 2.153424 3.449443 3.330125 11 H 3.494495 2.202545 3.924319 1.086898 3.446188 12 H 2.202462 3.494467 1.086914 3.924330 2.132140 13 H 3.955474 3.492645 3.383634 2.132459 2.184633 14 H 3.492617 3.955632 2.132442 3.383784 1.087109 6 7 8 9 10 6 C 0.000000 7 H 3.047324 0.000000 8 H 3.376930 3.056770 0.000000 9 H 3.330089 1.771230 2.368840 0.000000 10 H 3.859803 2.368828 1.771226 2.644167 0.000000 11 H 2.132148 2.661426 3.865662 2.436175 4.340316 12 H 3.446052 3.865594 2.661332 4.340254 2.436001 13 H 1.087192 3.999777 4.364151 4.240139 4.943875 14 H 2.184692 4.364391 3.999630 4.943981 4.240124 11 12 13 14 11 H 0.000000 12 H 5.009564 0.000000 13 H 2.507035 4.302376 0.000000 14 H 4.302474 2.507041 2.458498 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.201336 -0.749134 0.184464 2 6 0 -1.202975 0.746635 -0.184435 3 6 0 0.122477 -1.418795 -0.048770 4 6 0 0.119473 1.419114 0.048722 5 6 0 1.272073 -0.726638 -0.080325 6 6 0 1.270429 0.729233 0.080304 7 1 0 -1.463405 0.864845 -1.259078 8 1 0 -1.461441 -0.867931 1.259121 9 1 0 -2.002715 1.264151 0.380116 10 1 0 -1.999992 -1.268393 -0.380036 11 1 0 0.085182 2.499825 0.159339 12 1 0 0.090368 -2.499584 -0.159430 13 1 0 2.234287 1.210595 0.226096 14 1 0 2.236870 -1.205997 -0.225887 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0835000 5.0086988 2.6462704 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.3749740327 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.25D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066812. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.417419566 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0102 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18632 -10.18612 -10.18066 -10.18066 -10.17818 Alpha occ. eigenvalues -- -10.17786 -0.83033 -0.73573 -0.73538 -0.61222 Alpha occ. eigenvalues -- -0.58446 -0.50004 -0.47831 -0.44086 -0.41873 Alpha occ. eigenvalues -- -0.40869 -0.38388 -0.36356 -0.32909 -0.31184 Alpha occ. eigenvalues -- -0.30071 -0.20325 Alpha virt. eigenvalues -- -0.01721 0.08838 0.09757 0.13410 0.13699 Alpha virt. eigenvalues -- 0.14995 0.16856 0.17483 0.19444 0.21604 Alpha virt. eigenvalues -- 0.23698 0.26272 0.26641 0.34703 0.42530 Alpha virt. eigenvalues -- 0.48708 0.50171 0.52889 0.54720 0.58424 Alpha virt. eigenvalues -- 0.58823 0.60857 0.61082 0.63701 0.64832 Alpha virt. eigenvalues -- 0.65616 0.66085 0.71686 0.73289 0.76724 Alpha virt. eigenvalues -- 0.83292 0.85246 0.85692 0.86750 0.87678 Alpha virt. eigenvalues -- 0.90707 0.91016 0.93844 0.94476 0.96801 Alpha virt. eigenvalues -- 1.04673 1.06103 1.07644 1.16834 1.23546 Alpha virt. eigenvalues -- 1.34776 1.36546 1.41142 1.49507 1.51542 Alpha virt. eigenvalues -- 1.58312 1.62087 1.72413 1.75289 1.85139 Alpha virt. eigenvalues -- 1.87246 1.87525 1.93257 1.96229 2.00915 Alpha virt. eigenvalues -- 2.04287 2.06405 2.16610 2.19664 2.21808 Alpha virt. eigenvalues -- 2.23964 2.33850 2.36174 2.39495 2.51279 Alpha virt. eigenvalues -- 2.54007 2.56766 2.61872 2.67866 2.69152 Alpha virt. eigenvalues -- 2.74924 2.96039 3.20057 4.09491 4.16572 Alpha virt. eigenvalues -- 4.17129 4.36367 4.39082 4.62041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.040193 0.362478 0.372529 -0.028677 -0.030627 -0.028934 2 C 0.362478 5.040198 -0.028669 0.372513 -0.028931 -0.030624 3 C 0.372529 -0.028669 4.922780 -0.037667 0.670260 -0.031657 4 C -0.028677 0.372513 -0.037667 4.922777 -0.031659 0.670274 5 C -0.030627 -0.028931 0.670260 -0.031659 4.825946 0.429154 6 C -0.028934 -0.030624 -0.031657 0.670274 0.429154 4.825962 7 H -0.035403 0.360152 0.001168 -0.041563 0.003186 -0.006247 8 H 0.360158 -0.035401 -0.041568 0.001169 -0.006249 0.003187 9 H -0.032524 0.365529 0.003499 -0.030325 0.000788 0.002295 10 H 0.365529 -0.032525 -0.030328 0.003498 0.002297 0.000788 11 H 0.004289 -0.055431 0.000227 0.361650 0.005228 -0.035666 12 H -0.055436 0.004290 0.361640 0.000227 -0.035672 0.005229 13 H -0.000089 0.006350 0.006192 -0.049850 -0.049170 0.361987 14 H 0.006350 -0.000090 -0.049852 0.006190 0.362004 -0.049160 7 8 9 10 11 12 1 C -0.035403 0.360158 -0.032524 0.365529 0.004289 -0.055436 2 C 0.360152 -0.035401 0.365529 -0.032525 -0.055431 0.004290 3 C 0.001168 -0.041568 0.003499 -0.030328 0.000227 0.361640 4 C -0.041563 0.001169 -0.030325 0.003498 0.361650 0.000227 5 C 0.003186 -0.006249 0.000788 0.002297 0.005228 -0.035672 6 C -0.006247 0.003187 0.002295 0.000788 -0.035666 0.005229 7 H 0.609693 0.006397 -0.037886 -0.009111 0.002229 -0.000053 8 H 0.006397 0.609683 -0.009111 -0.037886 -0.000053 0.002229 9 H -0.037886 -0.009111 0.600981 0.001303 -0.004136 -0.000150 10 H -0.009111 -0.037886 0.001303 0.600988 -0.000150 -0.004139 11 H 0.002229 -0.000053 -0.004136 -0.000150 0.604652 0.000012 12 H -0.000053 0.002229 -0.000150 -0.004139 0.000012 0.604683 13 H -0.000180 0.000013 -0.000145 0.000009 -0.007571 -0.000167 14 H 0.000013 -0.000180 0.000009 -0.000145 -0.000167 -0.007569 13 14 1 C -0.000089 0.006350 2 C 0.006350 -0.000090 3 C 0.006192 -0.049852 4 C -0.049850 0.006190 5 C -0.049170 0.362004 6 C 0.361987 -0.049160 7 H -0.000180 0.000013 8 H 0.000013 -0.000180 9 H -0.000145 0.000009 10 H 0.000009 -0.000145 11 H -0.007571 -0.000167 12 H -0.000167 -0.007569 13 H 0.615793 -0.005759 14 H -0.005759 0.615742 Mulliken charges: 1 1 C -0.299835 2 C -0.299838 3 C -0.118553 4 C -0.118558 5 C -0.116554 6 C -0.116587 7 H 0.147604 8 H 0.147614 9 H 0.139872 10 H 0.139872 11 H 0.124888 12 H 0.124875 13 H 0.122587 14 H 0.122615 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012350 2 C -0.012362 3 C 0.006322 4 C 0.006330 5 C 0.006060 6 C 0.005999 Electronic spatial extent (au): = 510.9029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4275 Y= -0.0007 Z= 0.0001 Tot= 0.4275 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1723 YY= -34.7568 ZZ= -38.5360 XY= 0.0001 XZ= -0.0002 YZ= 0.4005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6494 YY= 1.0649 ZZ= -2.7143 XY= 0.0001 XZ= -0.0002 YZ= 0.4005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.6532 YYY= -0.0015 ZZZ= 0.0004 XYY= -0.6947 XXY= 0.0045 XXZ= -0.0001 XZZ= -2.9736 YZZ= -0.0034 YYZ= 0.0009 XYZ= 0.4079 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.9763 YYYY= -298.6430 ZZZZ= -58.1424 XXXY= 0.0011 XXXZ= -0.0084 YYYX= -0.0106 YYYZ= 3.7668 ZZZX= 0.0016 ZZZY= -1.5729 XXYY= -104.0364 XXZZ= -65.0882 YYZZ= -66.6039 XXYZ= 2.9542 YYXZ= 0.0025 ZZXY= 0.0032 N-N= 2.183749740327D+02 E-N=-9.765347843216D+02 KE= 2.310714474888D+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 -0.008423317 0.000104379 -0.004639118 2 6 -0.008404300 -0.000095067 0.004647352 3 6 0.001495248 0.004678101 0.003897336 4 6 0.001455999 -0.004626681 -0.003891190 5 6 -0.001150129 -0.000119845 0.001510952 6 6 -0.001028467 0.000075853 -0.001533973 7 1 0.000454319 0.000078133 -0.005046828 8 1 0.000454981 -0.000081108 0.005045952 9 1 0.004454940 0.002301076 0.004573679 10 1 0.004450864 -0.002315200 -0.004576209 11 1 0.004390620 -0.001333775 0.000333327 12 1 0.004394319 0.001319673 -0.000338369 13 1 -0.001298948 -0.003302482 0.000437739 14 1 -0.001246128 0.003316941 -0.000420651 ------------------------------------------------------------------- Cartesian Forces: Max 0.008423317 RMS 0.003384554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006628780 RMS 0.002401549 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00533 0.01267 0.01443 0.01667 0.02007 Eigenvalues --- 0.02026 0.02364 0.03703 0.03849 0.05424 Eigenvalues --- 0.05795 0.09485 0.09547 0.09667 0.12228 Eigenvalues --- 0.15992 0.15992 0.16000 0.16000 0.21056 Eigenvalues --- 0.21199 0.21999 0.27769 0.31024 0.31653 Eigenvalues --- 0.32384 0.32384 0.32886 0.32887 0.35139 Eigenvalues --- 0.35149 0.35172 0.35174 0.35488 0.53766 Eigenvalues --- 0.55631 RFO step: Lambda=-2.16798117D-03 EMin= 5.33496775D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02483900 RMS(Int)= 0.00052505 Iteration 2 RMS(Cart)= 0.00054507 RMS(Int)= 0.00025746 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00025746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91129 0.00335 0.00000 0.01035 0.01016 2.92145 R2 2.83794 0.00595 0.00000 0.01766 0.01766 2.85560 R3 2.10147 -0.00499 0.00000 -0.01531 -0.01531 2.08616 R4 2.09252 -0.00663 0.00000 -0.02002 -0.02002 2.07249 R5 2.83803 0.00594 0.00000 0.01761 0.01761 2.85563 R6 2.10147 -0.00499 0.00000 -0.01531 -0.01531 2.08616 R7 2.09250 -0.00662 0.00000 -0.02001 -0.02001 2.07249 R8 2.53649 -0.00175 0.00000 -0.00267 -0.00261 2.53389 R9 2.05397 0.00115 0.00000 0.00324 0.00324 2.05721 R10 2.53648 -0.00175 0.00000 -0.00268 -0.00261 2.53387 R11 2.05394 0.00115 0.00000 0.00326 0.00326 2.05720 R12 2.76789 0.00396 0.00000 0.01208 0.01216 2.78006 R13 2.05434 0.00030 0.00000 0.00085 0.00085 2.05519 R14 2.05450 0.00025 0.00000 0.00071 0.00071 2.05521 A1 1.97870 0.00002 0.00000 -0.00630 -0.00683 1.97188 A2 1.91227 0.00014 0.00000 0.00593 0.00592 1.91818 A3 1.90970 0.00066 0.00000 0.00584 0.00615 1.91585 A4 1.88455 0.00055 0.00000 0.00732 0.00767 1.89221 A5 1.92571 -0.00070 0.00000 -0.00306 -0.00305 1.92265 A6 1.84820 -0.00073 0.00000 -0.00995 -0.01002 1.83818 A7 1.97865 0.00002 0.00000 -0.00627 -0.00680 1.97185 A8 1.91225 0.00014 0.00000 0.00596 0.00595 1.91819 A9 1.90970 0.00066 0.00000 0.00583 0.00614 1.91584 A10 1.88457 0.00055 0.00000 0.00733 0.00768 1.89225 A11 1.92575 -0.00071 0.00000 -0.00312 -0.00311 1.92265 A12 1.84821 -0.00073 0.00000 -0.00996 -0.01003 1.83818 A13 2.12784 -0.00199 0.00000 -0.01446 -0.01475 2.11310 A14 2.01880 0.00546 0.00000 0.03436 0.03412 2.05293 A15 2.13610 -0.00349 0.00000 -0.02099 -0.02114 2.11495 A16 2.12772 -0.00196 0.00000 -0.01436 -0.01465 2.11307 A17 2.01889 0.00545 0.00000 0.03431 0.03407 2.05296 A18 2.13614 -0.00350 0.00000 -0.02104 -0.02119 2.11495 A19 2.10484 0.00170 0.00000 0.00548 0.00536 2.11020 A20 2.13633 -0.00444 0.00000 -0.02483 -0.02496 2.11137 A21 2.04201 0.00274 0.00000 0.01942 0.01928 2.06129 A22 2.10512 0.00165 0.00000 0.00526 0.00514 2.11025 A23 2.13625 -0.00442 0.00000 -0.02478 -0.02491 2.11134 A24 2.04182 0.00277 0.00000 0.01959 0.01945 2.06126 D1 -0.56924 -0.00121 0.00000 -0.06020 -0.06048 -0.62972 D2 1.53717 -0.00039 0.00000 -0.05077 -0.05099 1.48618 D3 -2.72690 -0.00081 0.00000 -0.05609 -0.05621 -2.78311 D4 1.53720 -0.00039 0.00000 -0.05083 -0.05104 1.48615 D5 -2.63957 0.00043 0.00000 -0.04139 -0.04155 -2.68112 D6 -0.62046 0.00001 0.00000 -0.04671 -0.04677 -0.66723 D7 -2.72688 -0.00081 0.00000 -0.05614 -0.05627 -2.78315 D8 -0.62047 0.00001 0.00000 -0.04671 -0.04678 -0.66724 D9 1.39865 -0.00040 0.00000 -0.05203 -0.05200 1.34665 D10 0.40836 0.00057 0.00000 0.03982 0.03976 0.44812 D11 -2.76437 -0.00019 0.00000 0.00079 0.00038 -2.76400 D12 -1.71367 -0.00001 0.00000 0.03120 0.03128 -1.68240 D13 1.39678 -0.00078 0.00000 -0.00783 -0.00810 1.38868 D14 2.55722 0.00092 0.00000 0.04058 0.04056 2.59778 D15 -0.61552 0.00015 0.00000 0.00155 0.00118 -0.61434 D16 0.40823 0.00058 0.00000 0.03998 0.03992 0.44815 D17 -2.76445 -0.00019 0.00000 0.00083 0.00042 -2.76403 D18 -1.71376 -0.00001 0.00000 0.03130 0.03138 -1.68238 D19 1.39675 -0.00078 0.00000 -0.00785 -0.00812 1.38863 D20 2.55707 0.00092 0.00000 0.04071 0.04070 2.59777 D21 -0.61560 0.00015 0.00000 0.00156 0.00120 -0.61441 D22 -0.02735 0.00014 0.00000 0.00097 0.00109 -0.02626 D23 3.11662 -0.00057 0.00000 -0.03011 -0.02951 3.08712 D24 -3.13571 0.00080 0.00000 0.04164 0.04088 -3.09482 D25 0.00827 0.00009 0.00000 0.01056 0.01029 0.01856 D26 -0.02722 0.00014 0.00000 0.00080 0.00092 -0.02631 D27 3.11694 -0.00058 0.00000 -0.03046 -0.02985 3.08708 D28 -3.13564 0.00080 0.00000 0.04159 0.04084 -3.09480 D29 0.00852 0.00008 0.00000 0.01034 0.01007 0.01859 D30 -0.18578 -0.00064 0.00000 -0.02409 -0.02436 -0.21014 D31 2.95338 0.00002 0.00000 0.00546 0.00549 2.95887 D32 2.95355 0.00002 0.00000 0.00530 0.00532 2.95887 D33 -0.19048 0.00069 0.00000 0.03485 0.03517 -0.15531 Item Value Threshold Converged? Maximum Force 0.006629 0.000450 NO RMS Force 0.002402 0.000300 NO Maximum Displacement 0.089694 0.001800 NO RMS Displacement 0.024973 0.001200 NO Predicted change in Energy=-1.134939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205146 0.749010 -0.195922 2 6 0 -1.206728 -0.746474 0.195912 3 6 0 0.118380 1.427504 0.071301 4 6 0 0.115381 -1.427745 -0.071353 5 6 0 1.261784 0.727624 0.098572 6 6 0 1.260229 -0.730245 -0.098603 7 1 0 -1.443725 -0.853646 1.268781 8 1 0 -1.441905 0.856670 -1.268794 9 1 0 -2.014102 -1.267579 -0.332652 10 1 0 -2.011426 1.271828 0.332623 11 1 0 0.113194 -2.511552 -0.173619 12 1 0 0.118432 2.511318 0.173582 13 1 0 2.216166 -1.228954 -0.241015 14 1 0 2.218760 1.224313 0.240985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545966 0.000000 3 C 1.511120 2.549043 0.000000 4 C 2.549033 1.511137 2.858811 0.000000 5 C 2.484537 2.876803 1.340875 2.447188 0.000000 6 C 2.876758 2.484529 2.447154 1.340867 1.471143 7 H 2.184211 1.103947 3.012935 2.134563 3.345084 8 H 1.103948 2.184204 2.134524 3.012899 3.032536 9 H 2.177094 1.096715 3.460366 2.151426 3.859822 10 H 1.096716 2.177102 2.151418 3.460376 3.326386 11 H 3.517070 2.234781 3.946666 1.088624 3.447551 12 H 2.234753 3.517067 1.088630 3.946672 2.120011 13 H 3.952183 3.484235 3.399267 2.116978 2.203262 14 H 3.484240 3.952215 2.116996 3.399289 1.087559 6 7 8 9 10 6 C 0.000000 7 H 3.032546 0.000000 8 H 3.345023 3.060142 0.000000 9 H 3.326373 1.749645 2.390860 0.000000 10 H 3.859790 2.390882 1.749642 2.625107 0.000000 11 H 2.119994 2.693170 3.868160 2.469443 4.368553 12 H 3.447538 3.868175 2.693132 4.368529 2.469398 13 H 1.087569 3.976825 4.334471 4.231437 4.945251 14 H 2.203269 4.334521 3.976815 4.945272 4.231446 11 12 13 14 11 H 0.000000 12 H 5.034859 0.000000 13 H 2.464161 4.308366 0.000000 14 H 4.308363 2.464205 2.500170 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.201561 -0.746418 0.202380 2 6 0 -1.202078 0.745617 -0.202391 3 6 0 0.121480 -1.428145 -0.058950 4 6 0 0.120518 1.428233 0.058971 5 6 0 1.265383 -0.729343 -0.092276 6 6 0 1.264868 0.730179 0.092266 7 1 0 -1.438999 0.843663 -1.276148 8 1 0 -1.438395 -0.844615 1.276143 9 1 0 -2.009079 1.271856 0.321637 10 1 0 -2.008215 -1.273219 -0.321621 11 1 0 0.119103 2.512887 0.151847 12 1 0 0.120758 -2.512804 -0.151841 13 1 0 2.221160 1.229422 0.230358 14 1 0 2.222004 -1.227929 -0.230377 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0297565 5.0253399 2.6430119 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.1124333464 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.32D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001398 0.000003 0.000358 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066812. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418607057 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000721232 -0.000840753 -0.000513755 2 6 -0.000713377 0.000839136 0.000507404 3 6 -0.001744607 0.000977550 0.000040624 4 6 -0.001760362 -0.000964257 -0.000030000 5 6 0.001281782 -0.002752955 -0.001193892 6 6 0.001312578 0.002745828 0.001191004 7 1 0.000791459 0.000562668 -0.000213819 8 1 0.000788018 -0.000565218 0.000213524 9 1 -0.000366357 0.000385526 -0.000024436 10 1 -0.000365657 -0.000385145 0.000024881 11 1 0.000936743 0.000381766 -0.000531976 12 1 0.000938026 -0.000387407 0.000530340 13 1 -0.000191411 -0.000491117 -0.000203141 14 1 -0.000185604 0.000494379 0.000203242 ------------------------------------------------------------------- Cartesian Forces: Max 0.002752955 RMS 0.000952660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002063580 RMS 0.000496665 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-03 DEPred=-1.13D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 5.0454D-01 6.5881D-01 Trust test= 1.05D+00 RLast= 2.20D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00505 0.01272 0.01481 0.01641 0.01993 Eigenvalues --- 0.02068 0.02349 0.03714 0.03918 0.05402 Eigenvalues --- 0.05904 0.09467 0.09519 0.09752 0.12183 Eigenvalues --- 0.13975 0.15957 0.15996 0.15998 0.20856 Eigenvalues --- 0.21216 0.21999 0.28139 0.30897 0.31014 Eigenvalues --- 0.32241 0.32384 0.32887 0.33073 0.35138 Eigenvalues --- 0.35148 0.35173 0.35189 0.37451 0.53763 Eigenvalues --- 0.56292 RFO step: Lambda=-2.38279460D-04 EMin= 5.04692296D-03 Quartic linear search produced a step of 0.10565. Iteration 1 RMS(Cart)= 0.02046487 RMS(Int)= 0.00023963 Iteration 2 RMS(Cart)= 0.00026739 RMS(Int)= 0.00007512 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92145 -0.00141 0.00107 -0.00657 -0.00558 2.91587 R2 2.85560 0.00045 0.00187 0.00089 0.00273 2.85833 R3 2.08616 -0.00043 -0.00162 -0.00126 -0.00288 2.08328 R4 2.07249 0.00010 -0.00212 0.00060 -0.00152 2.07098 R5 2.85563 0.00044 0.00186 0.00086 0.00270 2.85833 R6 2.08616 -0.00043 -0.00162 -0.00126 -0.00288 2.08328 R7 2.07249 0.00010 -0.00211 0.00060 -0.00151 2.07098 R8 2.53389 0.00107 -0.00028 0.00239 0.00215 2.53604 R9 2.05721 -0.00034 0.00034 -0.00110 -0.00075 2.05646 R10 2.53387 0.00108 -0.00028 0.00240 0.00217 2.53604 R11 2.05720 -0.00033 0.00034 -0.00108 -0.00074 2.05646 R12 2.78006 -0.00206 0.00129 -0.00562 -0.00427 2.77579 R13 2.05519 0.00009 0.00009 0.00027 0.00036 2.05555 R14 2.05521 0.00008 0.00008 0.00025 0.00033 2.05554 A1 1.97188 -0.00007 -0.00072 -0.00599 -0.00701 1.96487 A2 1.91818 -0.00011 0.00063 -0.00213 -0.00147 1.91671 A3 1.91585 -0.00042 0.00065 -0.00199 -0.00121 1.91464 A4 1.89221 0.00001 0.00081 -0.00154 -0.00066 1.89156 A5 1.92265 0.00034 -0.00032 0.00657 0.00632 1.92898 A6 1.83818 0.00029 -0.00106 0.00592 0.00481 1.84299 A7 1.97185 -0.00007 -0.00072 -0.00597 -0.00699 1.96486 A8 1.91819 -0.00011 0.00063 -0.00214 -0.00148 1.91672 A9 1.91584 -0.00042 0.00065 -0.00198 -0.00120 1.91464 A10 1.89225 0.00000 0.00081 -0.00158 -0.00069 1.89156 A11 1.92265 0.00034 -0.00033 0.00659 0.00634 1.92898 A12 1.83818 0.00029 -0.00106 0.00591 0.00481 1.84300 A13 2.11310 0.00009 -0.00156 -0.00222 -0.00394 2.10916 A14 2.05293 0.00099 0.00361 0.00780 0.01143 2.06436 A15 2.11495 -0.00108 -0.00223 -0.00561 -0.00780 2.10716 A16 2.11307 0.00009 -0.00155 -0.00220 -0.00391 2.10917 A17 2.05296 0.00099 0.00360 0.00778 0.01141 2.06436 A18 2.11495 -0.00108 -0.00224 -0.00560 -0.00780 2.10715 A19 2.11020 -0.00005 0.00057 -0.00127 -0.00077 2.10943 A20 2.11137 -0.00052 -0.00264 -0.00275 -0.00538 2.10599 A21 2.06129 0.00058 0.00204 0.00424 0.00628 2.06756 A22 2.11025 -0.00006 0.00054 -0.00131 -0.00083 2.10942 A23 2.11134 -0.00052 -0.00263 -0.00272 -0.00535 2.10599 A24 2.06126 0.00059 0.00205 0.00425 0.00631 2.06758 D1 -0.62972 -0.00007 -0.00639 -0.03387 -0.04026 -0.66998 D2 1.48618 -0.00019 -0.00539 -0.04149 -0.04690 1.43928 D3 -2.78311 -0.00015 -0.00594 -0.03670 -0.04263 -2.82574 D4 1.48615 -0.00019 -0.00539 -0.04145 -0.04687 1.43929 D5 -2.68112 -0.00031 -0.00439 -0.04907 -0.05351 -2.73464 D6 -0.66723 -0.00027 -0.00494 -0.04428 -0.04924 -0.71647 D7 -2.78315 -0.00015 -0.00594 -0.03666 -0.04259 -2.82574 D8 -0.66724 -0.00027 -0.00494 -0.04428 -0.04924 -0.71648 D9 1.34665 -0.00022 -0.00549 -0.03949 -0.04496 1.30169 D10 0.44812 0.00024 0.00420 0.02749 0.03167 0.47978 D11 -2.76400 0.00026 0.00004 0.02672 0.02669 -2.73731 D12 -1.68240 0.00042 0.00330 0.03523 0.03857 -1.64383 D13 1.38868 0.00044 -0.00086 0.03447 0.03359 1.42226 D14 2.59778 -0.00010 0.00429 0.02552 0.02977 2.62754 D15 -0.61434 -0.00008 0.00012 0.02475 0.02479 -0.58955 D16 0.44815 0.00024 0.00422 0.02743 0.03163 0.47978 D17 -2.76403 0.00026 0.00004 0.02676 0.02673 -2.73729 D18 -1.68238 0.00042 0.00332 0.03521 0.03855 -1.64383 D19 1.38863 0.00044 -0.00086 0.03453 0.03365 1.42228 D20 2.59777 -0.00010 0.00430 0.02550 0.02977 2.62753 D21 -0.61441 -0.00008 0.00013 0.02483 0.02487 -0.58954 D22 -0.02626 -0.00010 0.00012 -0.00967 -0.00952 -0.03579 D23 3.08712 0.00011 -0.00312 -0.00015 -0.00320 3.08392 D24 -3.09482 -0.00021 0.00432 -0.00942 -0.00520 -3.10003 D25 0.01856 0.00001 0.00109 0.00010 0.00112 0.01968 D26 -0.02631 -0.00010 0.00010 -0.00961 -0.00948 -0.03579 D27 3.08708 0.00011 -0.00315 -0.00007 -0.00316 3.08393 D28 -3.09480 -0.00021 0.00431 -0.00946 -0.00525 -3.10005 D29 0.01859 0.00001 0.00106 0.00008 0.00107 0.01966 D30 -0.21014 0.00020 -0.00257 0.00014 -0.00243 -0.21258 D31 2.95887 0.00001 0.00058 -0.00902 -0.00844 2.95042 D32 2.95887 0.00001 0.00056 -0.00900 -0.00844 2.95043 D33 -0.15531 -0.00018 0.00372 -0.01817 -0.01445 -0.16976 Item Value Threshold Converged? Maximum Force 0.002064 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.067204 0.001800 NO RMS Displacement 0.020510 0.001200 NO Predicted change in Energy=-1.323916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205778 0.744655 -0.206417 2 6 0 -1.207341 -0.742113 0.206394 3 6 0 0.113936 1.425689 0.080635 4 6 0 0.110944 -1.425910 -0.080659 5 6 0 1.258701 0.725716 0.104063 6 6 0 1.257178 -0.728343 -0.104090 7 1 0 -1.417010 -0.830314 1.285095 8 1 0 -1.415265 0.833289 -1.285119 9 1 0 -2.028735 -1.264458 -0.297089 10 1 0 -2.026073 1.268725 0.297062 11 1 0 0.115979 -2.507921 -0.196747 12 1 0 0.121238 2.507689 0.196704 13 1 0 2.209468 -1.231035 -0.257805 14 1 0 2.212052 1.226405 0.257773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543015 0.000000 3 C 1.512564 2.541841 0.000000 4 C 2.541834 1.512565 2.856158 0.000000 5 C 2.484031 2.871647 1.342013 2.445600 0.000000 6 C 2.871645 2.484038 2.445604 1.342013 1.468883 7 H 2.179393 1.102423 2.980615 2.134165 3.312928 8 H 1.102424 2.179389 2.134169 2.980607 3.015210 9 H 2.173020 1.095914 3.459856 2.156649 3.863800 10 H 1.095913 2.173019 2.156645 3.459851 3.334944 11 H 3.510895 2.243162 3.943378 1.088232 3.442776 12 H 2.243160 3.510902 1.088232 3.943379 2.116089 13 H 3.945870 3.482687 3.400585 2.114984 2.205398 14 H 3.482688 3.945878 2.114990 3.400583 1.087748 6 7 8 9 10 6 C 0.000000 7 H 3.015213 0.000000 8 H 3.312926 3.061630 0.000000 9 H 3.334950 1.750998 2.398561 0.000000 10 H 3.863799 2.398569 1.750996 2.601929 0.000000 11 H 2.116085 2.712983 3.833138 2.481142 4.369815 12 H 3.442781 3.833154 2.712979 4.369818 2.481139 13 H 1.087743 3.961371 4.295986 4.238517 4.949393 14 H 2.205396 4.295995 3.961374 4.949398 4.238519 11 12 13 14 11 H 0.000000 12 H 5.031021 0.000000 13 H 2.452929 4.306430 0.000000 14 H 4.306425 2.452941 2.510944 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.200571 -0.740710 0.215916 2 6 0 -1.200616 0.740645 -0.215917 3 6 0 0.118446 -1.426715 -0.062367 4 6 0 0.118366 1.426718 0.062365 5 6 0 1.263925 -0.728269 -0.094750 6 6 0 1.263887 0.728339 0.094748 7 1 0 -1.410196 0.815227 -1.295663 8 1 0 -1.410148 -0.815297 1.295663 9 1 0 -2.021476 1.270239 0.280819 10 1 0 -2.021402 -1.270352 -0.280814 11 1 0 0.124507 2.510123 0.164575 12 1 0 0.124643 -2.510121 -0.164557 13 1 0 2.216690 1.231987 0.242020 14 1 0 2.216764 -1.231861 -0.242018 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0415098 5.0269017 2.6530141 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.2645890668 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.36D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001359 0.000001 0.000154 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066812. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418798114 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000491806 -0.000203043 0.000565697 2 6 0.000494548 0.000202360 -0.000566811 3 6 -0.000970275 0.000330877 -0.000306183 4 6 -0.000970541 -0.000330585 0.000304486 5 6 0.000604215 -0.001280691 -0.000248236 6 6 0.000600216 0.001281107 0.000249231 7 1 0.000338335 0.000339474 0.000646115 8 1 0.000338350 -0.000339824 -0.000645143 9 1 -0.000450616 -0.000178180 -0.000158576 10 1 -0.000450984 0.000179294 0.000159044 11 1 -0.000001055 0.000163729 -0.000300329 12 1 -0.000001019 -0.000163833 0.000301134 13 1 -0.000009799 0.000049610 -0.000119393 14 1 -0.000013180 -0.000050295 0.000118964 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281107 RMS 0.000480855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001036327 RMS 0.000247737 Search for a local minimum. Step number 3 out of a maximum of 81 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 1 2 3 DE= -1.91D-04 DEPred=-1.32D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 8.4853D-01 5.4122D-01 Trust test= 1.44D+00 RLast= 1.80D-01 DXMaxT set to 5.41D-01 ITU= 1 1 0 Eigenvalues --- 0.00244 0.01274 0.01475 0.01634 0.01986 Eigenvalues --- 0.02112 0.02345 0.03754 0.03975 0.05427 Eigenvalues --- 0.05908 0.09306 0.09442 0.09776 0.12119 Eigenvalues --- 0.15939 0.15951 0.15998 0.16179 0.20719 Eigenvalues --- 0.21132 0.21999 0.28054 0.31002 0.31664 Eigenvalues --- 0.32384 0.32867 0.32887 0.34538 0.35141 Eigenvalues --- 0.35152 0.35173 0.35210 0.37866 0.53727 Eigenvalues --- 0.55692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.55311739D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86014 -0.86014 Iteration 1 RMS(Cart)= 0.03213119 RMS(Int)= 0.00056752 Iteration 2 RMS(Cart)= 0.00064110 RMS(Int)= 0.00018231 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91587 -0.00050 -0.00480 -0.00041 -0.00538 2.91050 R2 2.85833 -0.00039 0.00235 -0.00239 -0.00011 2.85822 R3 2.08328 0.00054 -0.00248 0.00296 0.00048 2.08376 R4 2.07098 0.00050 -0.00131 0.00151 0.00020 2.07118 R5 2.85833 -0.00040 0.00232 -0.00238 -0.00013 2.85821 R6 2.08328 0.00054 -0.00248 0.00296 0.00048 2.08376 R7 2.07098 0.00050 -0.00130 0.00150 0.00020 2.07118 R8 2.53604 0.00066 0.00185 0.00105 0.00299 2.53902 R9 2.05646 -0.00013 -0.00065 0.00005 -0.00060 2.05586 R10 2.53604 0.00066 0.00186 0.00104 0.00299 2.53903 R11 2.05646 -0.00013 -0.00064 0.00004 -0.00059 2.05587 R12 2.77579 -0.00104 -0.00367 -0.00067 -0.00418 2.77161 R13 2.05555 -0.00002 0.00031 -0.00019 0.00011 2.05566 R14 2.05554 -0.00001 0.00028 -0.00017 0.00011 2.05564 A1 1.96487 0.00004 -0.00603 -0.00401 -0.01081 1.95406 A2 1.91671 -0.00017 -0.00127 -0.00166 -0.00284 1.91387 A3 1.91464 -0.00007 -0.00104 0.00310 0.00236 1.91700 A4 1.89156 0.00004 -0.00056 -0.00024 -0.00067 1.89089 A5 1.92898 0.00000 0.00544 0.00087 0.00654 1.93552 A6 1.84299 0.00017 0.00414 0.00228 0.00631 1.84931 A7 1.96486 0.00004 -0.00601 -0.00401 -0.01078 1.95407 A8 1.91672 -0.00017 -0.00127 -0.00166 -0.00285 1.91387 A9 1.91464 -0.00007 -0.00103 0.00310 0.00237 1.91700 A10 1.89156 0.00004 -0.00060 -0.00021 -0.00067 1.89088 A11 1.92898 0.00000 0.00545 0.00085 0.00654 1.93552 A12 1.84300 0.00017 0.00414 0.00227 0.00631 1.84931 A13 2.10916 -0.00003 -0.00339 -0.00350 -0.00730 2.10186 A14 2.06436 0.00007 0.00983 0.00012 0.01014 2.07451 A15 2.10716 -0.00003 -0.00671 0.00361 -0.00289 2.10426 A16 2.10917 -0.00003 -0.00336 -0.00352 -0.00729 2.10188 A17 2.06436 0.00007 0.00981 0.00012 0.01013 2.07449 A18 2.10715 -0.00003 -0.00671 0.00361 -0.00289 2.10426 A19 2.10943 -0.00005 -0.00066 -0.00103 -0.00188 2.10755 A20 2.10599 0.00005 -0.00463 0.00161 -0.00293 2.10307 A21 2.06756 -0.00001 0.00540 -0.00071 0.00478 2.07234 A22 2.10942 -0.00005 -0.00072 -0.00100 -0.00191 2.10751 A23 2.10599 0.00005 -0.00460 0.00161 -0.00291 2.10308 A24 2.06758 -0.00001 0.00543 -0.00073 0.00479 2.07236 D1 -0.66998 -0.00012 -0.03463 -0.02681 -0.06140 -0.73138 D2 1.43928 -0.00017 -0.04034 -0.03093 -0.07131 1.36797 D3 -2.82574 -0.00010 -0.03667 -0.02737 -0.06397 -2.88971 D4 1.43929 -0.00017 -0.04031 -0.03096 -0.07131 1.36798 D5 -2.73464 -0.00021 -0.04603 -0.03508 -0.08122 -2.81585 D6 -0.71647 -0.00014 -0.04235 -0.03151 -0.07388 -0.79035 D7 -2.82574 -0.00010 -0.03664 -0.02739 -0.06396 -2.88970 D8 -0.71648 -0.00014 -0.04235 -0.03150 -0.07387 -0.79035 D9 1.30169 -0.00007 -0.03867 -0.02794 -0.06653 1.23516 D10 0.47978 0.00007 0.02724 0.01548 0.04261 0.52240 D11 -2.73731 0.00014 0.02295 0.01891 0.04180 -2.69551 D12 -1.64383 0.00023 0.03317 0.02033 0.05352 -1.59031 D13 1.42226 0.00031 0.02889 0.02377 0.05271 1.47497 D14 2.62754 0.00000 0.02560 0.01727 0.04273 2.67027 D15 -0.58955 0.00008 0.02132 0.02070 0.04191 -0.54764 D16 0.47978 0.00007 0.02721 0.01553 0.04264 0.52242 D17 -2.73729 0.00014 0.02300 0.01887 0.04180 -2.69550 D18 -1.64383 0.00023 0.03316 0.02037 0.05355 -1.59028 D19 1.42228 0.00031 0.02895 0.02371 0.05271 1.47499 D20 2.62753 0.00000 0.02560 0.01731 0.04277 2.67030 D21 -0.58954 0.00008 0.02139 0.02064 0.04193 -0.54761 D22 -0.03579 0.00006 -0.00819 0.00727 -0.00090 -0.03669 D23 3.08392 0.00007 -0.00275 0.00045 -0.00226 3.08166 D24 -3.10003 -0.00002 -0.00448 0.00392 -0.00063 -3.10066 D25 0.01968 -0.00002 0.00097 -0.00291 -0.00199 0.01769 D26 -0.03579 0.00006 -0.00816 0.00722 -0.00092 -0.03671 D27 3.08393 0.00007 -0.00272 0.00037 -0.00230 3.08162 D28 -3.10005 -0.00002 -0.00452 0.00396 -0.00062 -3.10067 D29 0.01966 -0.00002 0.00092 -0.00288 -0.00200 0.01766 D30 -0.21258 -0.00007 -0.00209 -0.02014 -0.02215 -0.23472 D31 2.95042 -0.00008 -0.00726 -0.01347 -0.02070 2.92973 D32 2.95043 -0.00008 -0.00726 -0.01349 -0.02072 2.92971 D33 -0.16976 -0.00009 -0.01243 -0.00681 -0.01927 -0.18903 Item Value Threshold Converged? Maximum Force 0.001036 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.106184 0.001800 NO RMS Displacement 0.032256 0.001200 NO Predicted change in Energy=-9.313123D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203816 0.738389 -0.222924 2 6 0 -1.205351 -0.735845 0.222891 3 6 0 0.106917 1.423612 0.093499 4 6 0 0.103932 -1.423813 -0.093538 5 6 0 1.252894 0.722598 0.117175 6 6 0 1.251392 -0.725224 -0.117208 7 1 0 -1.373782 -0.794110 1.311072 8 1 0 -1.372144 0.797008 -1.311101 9 1 0 -2.046456 -1.263769 -0.240899 10 1 0 -2.043809 1.268064 0.240885 11 1 0 0.110414 -2.503109 -0.230079 12 1 0 0.115681 2.502890 0.230032 13 1 0 2.200431 -1.228119 -0.289632 14 1 0 2.202992 1.223500 0.289626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540169 0.000000 3 C 1.512506 2.530226 0.000000 4 C 2.530230 1.512497 2.853563 0.000000 5 C 2.480190 2.860279 1.343594 2.443684 0.000000 6 C 2.860312 2.480195 2.443710 1.343597 1.466672 7 H 2.174991 1.102679 2.931423 2.133798 3.259635 8 H 1.102678 2.174992 2.133812 2.931434 2.989370 9 H 2.172326 1.096021 3.459892 2.161365 3.867761 10 H 1.096021 2.172324 2.161375 3.459890 3.343814 11 H 3.497794 2.249365 3.940033 1.087918 3.439627 12 H 2.249379 3.497796 1.087914 3.940029 2.115521 13 H 3.931984 3.479132 3.400187 2.114724 2.206494 14 H 3.479135 3.931957 2.114720 3.400167 1.087809 6 7 8 9 10 6 C 0.000000 7 H 2.989359 0.000000 8 H 3.259680 3.067157 0.000000 9 H 3.343820 1.755472 2.418022 0.000000 10 H 3.867788 2.418015 1.755474 2.577266 0.000000 11 H 2.115525 2.738369 3.775892 2.487603 4.368551 12 H 3.439641 3.775891 2.738384 4.368561 2.487631 13 H 1.087800 3.940256 4.231764 4.247316 4.952369 14 H 2.206486 4.231715 3.940281 4.952350 4.247314 11 12 13 14 11 H 0.000000 12 H 5.027102 0.000000 13 H 2.448942 4.305422 0.000000 14 H 4.305414 2.448929 2.519123 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.196359 -0.732281 0.237326 2 6 0 -1.195951 0.732923 -0.237328 3 6 0 0.113467 -1.425309 -0.065564 4 6 0 0.114239 1.425239 0.065570 5 6 0 1.260368 -0.726406 -0.102964 6 6 0 1.260777 0.725736 0.102967 7 1 0 -1.364310 0.770048 -1.326446 8 1 0 -1.364760 -0.769317 1.326440 9 1 0 -2.036357 1.270954 0.215997 10 1 0 -2.037053 -1.269846 -0.216019 11 1 0 0.122146 2.506997 0.180909 12 1 0 0.120807 -2.507068 -0.180895 13 1 0 2.210479 1.230665 0.265511 14 1 0 2.209803 -1.231848 -0.265534 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0529482 5.0397486 2.6714265 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5271484101 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002203 0.000001 0.000149 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=17066812. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.418898281 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000410375 0.000127369 0.000865272 2 6 0.000406707 -0.000126481 -0.000864403 3 6 0.000397738 -0.000278625 -0.000310057 4 6 0.000404997 0.000270136 0.000307694 5 6 -0.000193750 0.000510978 -0.000095822 6 6 -0.000211516 -0.000505626 0.000098754 7 1 -0.000130189 0.000195247 0.000525768 8 1 -0.000130420 -0.000194654 -0.000525961 9 1 -0.000155984 -0.000230858 -0.000065061 10 1 -0.000155284 0.000231541 0.000064934 11 1 -0.000469256 0.000028229 -0.000111056 12 1 -0.000469798 -0.000025449 0.000111856 13 1 0.000150886 0.000382057 -0.000095161 14 1 0.000145495 -0.000383863 0.000093243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865272 RMS 0.000337800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000527940 RMS 0.000192737 Search for a local minimum. Step number 4 out of a maximum of 81 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 2 3 4 DE= -1.00D-04 DEPred=-9.31D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 9.1022D-01 8.0652D-01 Trust test= 1.08D+00 RLast= 2.69D-01 DXMaxT set to 8.07D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00238 0.01278 0.01458 0.01631 0.01982 Eigenvalues --- 0.02109 0.02343 0.03811 0.04071 0.05458 Eigenvalues --- 0.05992 0.09110 0.09332 0.09746 0.12027 Eigenvalues --- 0.15949 0.15963 0.15997 0.17851 0.20516 Eigenvalues --- 0.20999 0.21999 0.27904 0.30979 0.31598 Eigenvalues --- 0.32384 0.32887 0.32919 0.35091 0.35144 Eigenvalues --- 0.35172 0.35180 0.35469 0.37417 0.53667 Eigenvalues --- 0.55675 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.76191246D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19783 -0.49564 0.29782 Iteration 1 RMS(Cart)= 0.00252684 RMS(Int)= 0.00004376 Iteration 2 RMS(Cart)= 0.00000617 RMS(Int)= 0.00004336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91050 -0.00015 0.00060 -0.00132 -0.00068 2.90982 R2 2.85822 -0.00026 -0.00083 0.00044 -0.00037 2.85785 R3 2.08376 0.00053 0.00095 0.00043 0.00138 2.08514 R4 2.07118 0.00026 0.00049 -0.00001 0.00049 2.07167 R5 2.85821 -0.00026 -0.00083 0.00045 -0.00036 2.85784 R6 2.08376 0.00053 0.00095 0.00043 0.00138 2.08514 R7 2.07118 0.00026 0.00049 0.00000 0.00049 2.07167 R8 2.53902 -0.00007 -0.00005 -0.00015 -0.00022 2.53881 R9 2.05586 -0.00001 0.00011 -0.00014 -0.00003 2.05583 R10 2.53903 -0.00007 -0.00005 -0.00014 -0.00022 2.53881 R11 2.05587 -0.00002 0.00010 -0.00014 -0.00004 2.05583 R12 2.77161 0.00007 0.00045 -0.00012 0.00028 2.77189 R13 2.05566 -0.00003 -0.00008 0.00000 -0.00008 2.05558 R14 2.05564 -0.00003 -0.00008 0.00001 -0.00007 2.05558 A1 1.95406 0.00005 -0.00005 -0.00012 0.00001 1.95408 A2 1.91387 -0.00018 -0.00012 -0.00206 -0.00220 1.91167 A3 1.91700 0.00008 0.00083 0.00045 0.00121 1.91821 A4 1.89089 0.00009 0.00006 0.00109 0.00113 1.89202 A5 1.93552 -0.00006 -0.00059 0.00046 -0.00019 1.93533 A6 1.84931 0.00002 -0.00018 0.00015 -0.00001 1.84930 A7 1.95407 0.00005 -0.00005 -0.00012 0.00001 1.95408 A8 1.91387 -0.00018 -0.00012 -0.00206 -0.00221 1.91166 A9 1.91700 0.00008 0.00083 0.00046 0.00121 1.91821 A10 1.89088 0.00009 0.00007 0.00108 0.00113 1.89201 A11 1.93552 -0.00006 -0.00059 0.00047 -0.00018 1.93533 A12 1.84931 0.00002 -0.00019 0.00015 -0.00001 1.84930 A13 2.10186 0.00002 -0.00027 0.00035 0.00017 2.10203 A14 2.07451 -0.00046 -0.00140 -0.00104 -0.00249 2.07201 A15 2.10426 0.00045 0.00175 0.00100 0.00270 2.10696 A16 2.10188 0.00001 -0.00028 0.00034 0.00016 2.10203 A17 2.07449 -0.00046 -0.00139 -0.00104 -0.00248 2.07201 A18 2.10426 0.00045 0.00175 0.00101 0.00270 2.10697 A19 2.10755 -0.00005 -0.00014 -0.00018 -0.00029 2.10726 A20 2.10307 0.00043 0.00102 0.00161 0.00261 2.10568 A21 2.07234 -0.00038 -0.00092 -0.00132 -0.00226 2.07008 A22 2.10751 -0.00004 -0.00013 -0.00016 -0.00026 2.10725 A23 2.10308 0.00043 0.00102 0.00160 0.00260 2.10568 A24 2.07236 -0.00039 -0.00093 -0.00133 -0.00228 2.07008 D1 -0.73138 0.00004 -0.00016 0.00005 -0.00013 -0.73151 D2 1.36797 0.00005 -0.00014 -0.00006 -0.00019 1.36778 D3 -2.88971 0.00002 0.00004 -0.00080 -0.00078 -2.89049 D4 1.36798 0.00005 -0.00015 -0.00004 -0.00019 1.36779 D5 -2.81585 0.00007 -0.00013 -0.00015 -0.00025 -2.81611 D6 -0.79035 0.00004 0.00005 -0.00089 -0.00084 -0.79119 D7 -2.88970 0.00002 0.00003 -0.00079 -0.00078 -2.89048 D8 -0.79035 0.00004 0.00005 -0.00089 -0.00084 -0.79118 D9 1.23516 0.00000 0.00023 -0.00163 -0.00142 1.23374 D10 0.52240 -0.00006 -0.00100 0.00070 -0.00028 0.52211 D11 -2.69551 0.00003 0.00032 0.00534 0.00568 -2.68984 D12 -1.59031 0.00008 -0.00090 0.00261 0.00170 -1.58860 D13 1.47497 0.00017 0.00042 0.00725 0.00766 1.48263 D14 2.67027 0.00004 -0.00041 0.00154 0.00116 2.67143 D15 -0.54764 0.00013 0.00091 0.00618 0.00712 -0.54052 D16 0.52242 -0.00006 -0.00099 0.00066 -0.00031 0.52211 D17 -2.69550 0.00003 0.00031 0.00536 0.00567 -2.68982 D18 -1.59028 0.00008 -0.00089 0.00258 0.00168 -1.58860 D19 1.47499 0.00017 0.00040 0.00728 0.00767 1.48266 D20 2.67030 0.00004 -0.00040 0.00150 0.00113 2.67143 D21 -0.54761 0.00013 0.00089 0.00620 0.00711 -0.54050 D22 -0.03669 0.00003 0.00266 -0.00151 0.00114 -0.03555 D23 3.08166 0.00006 0.00051 0.00398 0.00449 3.08615 D24 -3.10066 -0.00001 0.00142 -0.00614 -0.00471 -3.10537 D25 0.01769 0.00002 -0.00073 -0.00065 -0.00136 0.01633 D26 -0.03671 0.00003 0.00264 -0.00147 0.00116 -0.03555 D27 3.08162 0.00007 0.00049 0.00405 0.00453 3.08616 D28 -3.10067 -0.00001 0.00144 -0.00616 -0.00471 -3.10538 D29 0.01766 0.00002 -0.00072 -0.00064 -0.00134 0.01632 D30 -0.23472 -0.00002 -0.00366 0.00210 -0.00158 -0.23630 D31 2.92973 -0.00006 -0.00158 -0.00336 -0.00495 2.92478 D32 2.92971 -0.00006 -0.00158 -0.00334 -0.00493 2.92478 D33 -0.18903 -0.00010 0.00049 -0.00880 -0.00829 -0.19732 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.007146 0.001800 NO RMS Displacement 0.002529 0.001200 NO Predicted change in Energy=-7.239225D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.203227 0.738007 -0.223553 2 6 0 -1.204770 -0.735470 0.223522 3 6 0 0.107296 1.423471 0.092277 4 6 0 0.104310 -1.423682 -0.092300 5 6 0 1.253261 0.722697 0.117049 6 6 0 1.251747 -0.725317 -0.117076 7 1 0 -1.373320 -0.790330 1.312602 8 1 0 -1.371666 0.793227 -1.312632 9 1 0 -2.046131 -1.264888 -0.238709 10 1 0 -2.043473 1.269186 0.238685 11 1 0 0.107169 -2.502482 -0.232669 12 1 0 0.112426 2.502264 0.232636 13 1 0 2.201554 -1.225441 -0.293069 14 1 0 2.204118 1.220830 0.293036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539809 0.000000 3 C 1.512309 2.529776 0.000000 4 C 2.529778 1.512306 2.853131 0.000000 5 C 2.480036 2.859983 1.343479 2.443534 0.000000 6 C 2.859992 2.480037 2.443540 1.343480 1.466821 7 H 2.173596 1.103410 2.929562 2.135011 3.258455 8 H 1.103410 2.173600 2.135019 2.929573 2.989851 9 H 2.173087 1.096280 3.460357 2.161260 3.868210 10 H 1.096279 2.173084 2.161261 3.460355 3.343935 11 H 3.495425 2.247583 3.939378 1.087898 3.440583 12 H 2.247588 3.495426 1.087897 3.939378 2.117008 13 H 3.930967 3.479940 3.398698 2.116138 2.205153 14 H 3.479940 3.930962 2.116136 3.398694 1.087767 6 7 8 9 10 6 C 0.000000 7 H 2.989846 0.000000 8 H 3.258470 3.065862 0.000000 9 H 3.343939 1.756259 2.417447 0.000000 10 H 3.868215 2.417439 1.756258 2.578651 0.000000 11 H 2.117011 2.740652 3.770275 2.483622 4.367255 12 H 3.440586 3.770271 2.740655 4.367261 2.483630 13 H 1.087765 3.942997 4.228763 4.248216 4.952392 14 H 2.205152 4.228752 3.943000 4.952390 4.248215 11 12 13 14 11 H 0.000000 12 H 5.026333 0.000000 13 H 2.453759 4.305416 0.000000 14 H 4.305417 2.453752 2.515506 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.195916 -0.732158 0.237898 2 6 0 -1.195827 0.732298 -0.237896 3 6 0 0.113846 -1.425117 -0.064444 4 6 0 0.114015 1.425102 0.064440 5 6 0 1.260587 -0.726231 -0.102887 6 6 0 1.260678 0.726085 0.102887 7 1 0 -1.364316 0.766046 -1.327843 8 1 0 -1.364416 -0.765891 1.327845 9 1 0 -2.036600 1.271583 0.213880 10 1 0 -2.036751 -1.271340 -0.213885 11 1 0 0.118070 2.506437 0.183693 12 1 0 0.117781 -2.506452 -0.183688 13 1 0 2.211039 1.228501 0.269089 14 1 0 2.210892 -1.228762 -0.269082 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0545806 5.0394449 2.6721956 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5389252473 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000158 -0.000001 -0.000106 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066812. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418910082 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107943 -0.000006240 0.000041151 2 6 0.000106869 0.000006682 -0.000039790 3 6 0.000185985 -0.000108034 -0.000036316 4 6 0.000188245 0.000105945 0.000033772 5 6 -0.000159146 0.000292606 0.000133907 6 6 -0.000164448 -0.000291217 -0.000133395 7 1 -0.000016353 -0.000015653 0.000134621 8 1 -0.000015780 0.000015751 -0.000134445 9 1 -0.000018870 -0.000078245 -0.000017250 10 1 -0.000019204 0.000078412 0.000017199 11 1 -0.000149014 0.000003099 0.000011247 12 1 -0.000149426 -0.000002383 -0.000010772 13 1 0.000052321 0.000110999 -0.000009497 14 1 0.000050877 -0.000111723 0.000009568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292606 RMS 0.000109787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152013 RMS 0.000064457 Search for a local minimum. Step number 5 out of a maximum of 81 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 2 3 4 5 DE= -1.18D-05 DEPred=-7.24D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 1.3564D+00 7.2211D-02 Trust test= 1.63D+00 RLast= 2.41D-02 DXMaxT set to 8.07D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.01278 0.01330 0.01633 0.01980 Eigenvalues --- 0.02213 0.02345 0.03810 0.04209 0.05462 Eigenvalues --- 0.06006 0.09206 0.09330 0.09681 0.12030 Eigenvalues --- 0.12777 0.15956 0.15980 0.15998 0.20519 Eigenvalues --- 0.20954 0.21999 0.28082 0.30978 0.31629 Eigenvalues --- 0.32384 0.32404 0.32887 0.33337 0.35139 Eigenvalues --- 0.35149 0.35173 0.35211 0.37302 0.53666 Eigenvalues --- 0.56020 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-8.31428072D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13202 0.02383 -0.33537 0.17953 Iteration 1 RMS(Cart)= 0.00226806 RMS(Int)= 0.00002062 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00002049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90982 0.00005 0.00007 -0.00021 -0.00011 2.90971 R2 2.85785 -0.00009 -0.00056 0.00030 -0.00025 2.85760 R3 2.08514 0.00014 0.00077 -0.00022 0.00055 2.08569 R4 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R5 2.85784 -0.00009 -0.00055 0.00030 -0.00024 2.85760 R6 2.08514 0.00014 0.00078 -0.00023 0.00055 2.08569 R7 2.07167 0.00006 0.00037 -0.00019 0.00018 2.07185 R8 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R9 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05580 R10 2.53881 -0.00012 0.00005 -0.00027 -0.00024 2.53857 R11 2.05583 0.00000 0.00004 -0.00007 -0.00003 2.05579 R12 2.77189 0.00014 0.00015 0.00036 0.00049 2.77238 R13 2.05558 -0.00001 -0.00006 0.00004 -0.00002 2.05557 R14 2.05558 0.00000 -0.00005 0.00004 -0.00001 2.05557 A1 1.95408 -0.00001 -0.00042 -0.00036 -0.00070 1.95338 A2 1.91167 0.00002 -0.00047 0.00052 0.00004 1.91171 A3 1.91821 0.00003 0.00075 -0.00018 0.00054 1.91874 A4 1.89202 0.00001 0.00016 0.00029 0.00044 1.89246 A5 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93494 A6 1.84930 -0.00001 0.00012 -0.00002 0.00012 1.84942 A7 1.95408 -0.00001 -0.00042 -0.00037 -0.00070 1.95338 A8 1.91166 0.00002 -0.00047 0.00053 0.00004 1.91171 A9 1.91821 0.00004 0.00074 -0.00018 0.00053 1.91875 A10 1.89201 0.00001 0.00017 0.00029 0.00045 1.89246 A11 1.93533 -0.00005 -0.00014 -0.00022 -0.00039 1.93494 A12 1.84930 -0.00001 0.00012 -0.00001 0.00012 1.84942 A13 2.10203 0.00000 -0.00041 0.00000 -0.00036 2.10167 A14 2.07201 -0.00015 -0.00080 -0.00015 -0.00098 2.07104 A15 2.10696 0.00015 0.00131 0.00016 0.00144 2.10840 A16 2.10203 0.00000 -0.00041 0.00000 -0.00037 2.10167 A17 2.07201 -0.00015 -0.00080 -0.00015 -0.00097 2.07104 A18 2.10697 0.00015 0.00131 0.00015 0.00144 2.10840 A19 2.10726 -0.00001 -0.00019 -0.00014 -0.00033 2.10693 A20 2.10568 0.00013 0.00085 0.00041 0.00127 2.10694 A21 2.07008 -0.00012 -0.00068 -0.00027 -0.00095 2.06913 A22 2.10725 -0.00001 -0.00018 -0.00014 -0.00032 2.10693 A23 2.10568 0.00013 0.00085 0.00041 0.00126 2.10694 A24 2.07008 -0.00012 -0.00069 -0.00027 -0.00096 2.06913 D1 -0.73151 -0.00005 -0.00236 -0.00139 -0.00376 -0.73528 D2 1.36778 -0.00003 -0.00272 -0.00091 -0.00363 1.36415 D3 -2.89049 -0.00001 -0.00242 -0.00072 -0.00315 -2.89364 D4 1.36779 -0.00003 -0.00272 -0.00091 -0.00363 1.36415 D5 -2.81611 -0.00001 -0.00308 -0.00043 -0.00350 -2.81960 D6 -0.79119 0.00001 -0.00279 -0.00024 -0.00303 -0.79421 D7 -2.89048 -0.00001 -0.00242 -0.00073 -0.00316 -2.89364 D8 -0.79118 0.00001 -0.00278 -0.00024 -0.00303 -0.79421 D9 1.23374 0.00003 -0.00248 -0.00006 -0.00255 1.23118 D10 0.52211 0.00001 0.00092 0.00101 0.00193 0.52405 D11 -2.68984 0.00002 0.00247 0.00108 0.00355 -2.68628 D12 -1.58860 -0.00001 0.00164 0.00039 0.00203 -1.58658 D13 1.48263 0.00000 0.00320 0.00046 0.00365 1.48628 D14 2.67143 0.00002 0.00147 0.00036 0.00184 2.67327 D15 -0.54052 0.00003 0.00302 0.00043 0.00346 -0.53706 D16 0.52211 0.00001 0.00093 0.00101 0.00194 0.52405 D17 -2.68982 0.00002 0.00246 0.00108 0.00354 -2.68628 D18 -1.58860 -0.00001 0.00165 0.00039 0.00203 -1.58657 D19 1.48266 0.00000 0.00318 0.00046 0.00363 1.48629 D20 2.67143 0.00002 0.00147 0.00036 0.00184 2.67328 D21 -0.54050 0.00003 0.00301 0.00042 0.00345 -0.53705 D22 -0.03555 0.00003 0.00172 0.00005 0.00176 -0.03379 D23 3.08615 0.00000 0.00081 0.00027 0.00108 3.08723 D24 -3.10537 0.00003 0.00021 -0.00001 0.00021 -3.10517 D25 0.01633 0.00000 -0.00069 0.00022 -0.00047 0.01586 D26 -0.03555 0.00003 0.00171 0.00004 0.00175 -0.03380 D27 3.08616 0.00000 0.00081 0.00027 0.00107 3.08723 D28 -3.10538 0.00003 0.00022 -0.00001 0.00022 -3.10517 D29 0.01632 0.00000 -0.00068 0.00021 -0.00047 0.01586 D30 -0.23630 -0.00007 -0.00322 -0.00062 -0.00386 -0.24016 D31 2.92478 -0.00004 -0.00236 -0.00085 -0.00322 2.92156 D32 2.92478 -0.00004 -0.00236 -0.00085 -0.00322 2.92156 D33 -0.19732 -0.00001 -0.00150 -0.00108 -0.00258 -0.19990 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.006578 0.001800 NO RMS Displacement 0.002269 0.001200 NO Predicted change in Energy=-1.733538D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202737 0.737584 -0.224839 2 6 0 -1.204280 -0.735048 0.224811 3 6 0 0.107097 1.423366 0.092528 4 6 0 0.104111 -1.423577 -0.092558 5 6 0 1.252912 0.722621 0.118340 6 6 0 1.251392 -0.725238 -0.118369 7 1 0 -1.371076 -0.787970 1.314552 8 1 0 -1.369424 0.790859 -1.314579 9 1 0 -2.046312 -1.265502 -0.235228 10 1 0 -2.043652 1.269803 0.235204 11 1 0 0.105156 -2.502165 -0.234431 12 1 0 0.110407 2.501950 0.234399 13 1 0 2.201568 -1.223946 -0.296345 14 1 0 2.204131 1.219336 0.296314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539751 0.000000 3 C 1.512178 2.529023 0.000000 4 C 2.529024 1.512178 2.852954 0.000000 5 C 2.479557 2.859008 1.343354 2.443437 0.000000 6 C 2.859009 2.479556 2.443437 1.343353 1.467082 7 H 2.173793 1.103701 2.927174 2.135446 3.255475 8 H 1.103701 2.173795 2.135446 2.927177 2.989073 9 H 2.173496 1.096373 3.460434 2.160940 3.868142 10 H 1.096373 2.173495 2.160939 3.460434 3.343710 11 H 3.493802 2.246827 3.939124 1.087880 3.441081 12 H 2.246827 3.493802 1.087880 3.939124 2.117734 13 H 3.929632 3.480005 3.397983 2.116769 2.204776 14 H 3.480005 3.929631 2.116768 3.397984 1.087759 6 7 8 9 10 6 C 0.000000 7 H 2.989070 0.000000 8 H 3.255479 3.066762 0.000000 9 H 3.343710 1.756644 2.419049 0.000000 10 H 3.868141 2.419045 1.756644 2.578582 0.000000 11 H 2.117734 2.741728 3.766313 2.481562 4.366426 12 H 3.441080 3.766311 2.741726 4.366427 2.481563 13 H 1.087759 3.943203 4.224716 4.248523 4.952093 14 H 2.204777 4.224712 3.943205 4.952093 4.248522 11 12 13 14 11 H 0.000000 12 H 5.026032 0.000000 13 H 2.456140 4.305456 0.000000 14 H 4.305457 2.456138 2.514136 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.195374 -0.731695 0.239406 2 6 0 -1.195361 0.731716 -0.239406 3 6 0 0.113733 -1.425030 -0.064250 4 6 0 0.113758 1.425028 0.064250 5 6 0 1.260288 -0.726149 -0.103952 6 6 0 1.260301 0.726127 0.103952 7 1 0 -1.362101 0.763159 -1.329986 8 1 0 -1.362117 -0.763138 1.329986 9 1 0 -2.036830 1.272094 0.209988 10 1 0 -2.036852 -1.272057 -0.209992 11 1 0 0.115945 2.506221 0.184671 12 1 0 0.115902 -2.506223 -0.184669 13 1 0 2.211004 1.227267 0.272006 14 1 0 2.210982 -1.227306 -0.272006 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0548301 5.0408564 2.6736246 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5574413984 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.41D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000135 0.000000 -0.000025 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=17066812. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911806 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044795 -0.000043888 -0.000053642 2 6 -0.000044962 0.000043980 0.000053776 3 6 0.000053682 0.000003730 0.000023931 4 6 0.000053574 -0.000003618 -0.000023867 5 6 -0.000030266 0.000092237 0.000009996 6 6 -0.000029948 -0.000092271 -0.000010102 7 1 0.000010393 0.000000993 -0.000034047 8 1 0.000010351 -0.000001149 0.000033982 9 1 0.000006960 -0.000006456 0.000005949 10 1 0.000006959 0.000006509 -0.000006000 11 1 -0.000000092 -0.000007520 0.000005825 12 1 -0.000000151 0.000007456 -0.000005831 13 1 0.000004065 0.000007415 -0.000002080 14 1 0.000004230 -0.000007418 0.000002109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092271 RMS 0.000031897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071034 RMS 0.000014043 Search for a local minimum. Step number 6 out of a maximum of 81 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 2 3 4 5 6 DE= -1.72D-06 DEPred=-1.73D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 1.3564D+00 4.8541D-02 Trust test= 9.95D-01 RLast= 1.62D-02 DXMaxT set to 8.07D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00233 0.01278 0.01335 0.01634 0.01976 Eigenvalues --- 0.02228 0.02346 0.03814 0.04229 0.05462 Eigenvalues --- 0.05997 0.09005 0.09324 0.09583 0.12025 Eigenvalues --- 0.12298 0.15958 0.15988 0.15998 0.20509 Eigenvalues --- 0.20941 0.21999 0.28064 0.30976 0.31662 Eigenvalues --- 0.32384 0.32887 0.32979 0.33229 0.35139 Eigenvalues --- 0.35148 0.35173 0.35212 0.38167 0.53662 Eigenvalues --- 0.55707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.69041316D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25333 -0.28452 0.01608 0.05058 -0.03547 Iteration 1 RMS(Cart)= 0.00078216 RMS(Int)= 0.00000659 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90971 -0.00001 -0.00012 -0.00003 -0.00016 2.90955 R2 2.85760 0.00004 0.00005 0.00010 0.00014 2.85774 R3 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R4 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R5 2.85760 0.00004 0.00005 0.00010 0.00014 2.85774 R6 2.08569 -0.00004 -0.00001 -0.00008 -0.00010 2.08559 R7 2.07185 0.00000 -0.00003 0.00002 0.00000 2.07184 R8 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R9 2.05580 0.00001 -0.00002 0.00004 0.00001 2.05581 R10 2.53857 -0.00003 -0.00002 -0.00001 -0.00003 2.53854 R11 2.05579 0.00001 -0.00002 0.00004 0.00001 2.05581 R12 2.77238 0.00007 0.00003 0.00019 0.00022 2.77261 R13 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 R14 2.05557 0.00000 0.00001 -0.00001 0.00000 2.05557 A1 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A2 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A3 1.91874 0.00001 0.00002 0.00013 0.00016 1.91890 A4 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A5 1.93494 -0.00001 0.00003 -0.00004 0.00001 1.93495 A6 1.84942 0.00000 0.00011 0.00000 0.00010 1.84952 A7 1.95338 0.00000 -0.00026 0.00002 -0.00027 1.95311 A8 1.91171 0.00000 0.00007 -0.00009 -0.00002 1.91169 A9 1.91875 0.00001 0.00002 0.00013 0.00016 1.91890 A10 1.89246 0.00000 0.00006 -0.00003 0.00004 1.89250 A11 1.93494 -0.00001 0.00003 -0.00004 0.00001 1.93495 A12 1.84942 0.00000 0.00011 0.00000 0.00010 1.84952 A13 2.10167 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A14 2.07104 0.00000 0.00008 0.00002 0.00011 2.07114 A15 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A16 2.10167 -0.00001 -0.00013 -0.00006 -0.00020 2.10146 A17 2.07104 0.00000 0.00008 0.00002 0.00011 2.07114 A18 2.10840 0.00000 0.00005 0.00004 0.00009 2.10850 A19 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A20 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A21 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 A22 2.10693 0.00000 -0.00007 0.00002 -0.00006 2.10688 A23 2.10694 0.00001 0.00009 0.00003 0.00012 2.10707 A24 2.06913 -0.00001 -0.00002 -0.00005 -0.00006 2.06906 D1 -0.73528 -0.00001 -0.00145 -0.00011 -0.00155 -0.73683 D2 1.36415 -0.00001 -0.00150 -0.00019 -0.00169 1.36246 D3 -2.89364 0.00000 -0.00132 -0.00017 -0.00148 -2.89512 D4 1.36415 -0.00001 -0.00150 -0.00019 -0.00169 1.36246 D5 -2.81960 0.00000 -0.00155 -0.00028 -0.00183 -2.82143 D6 -0.79421 0.00000 -0.00137 -0.00025 -0.00162 -0.79583 D7 -2.89364 0.00000 -0.00132 -0.00017 -0.00149 -2.89512 D8 -0.79421 0.00000 -0.00137 -0.00025 -0.00162 -0.79583 D9 1.23118 0.00000 -0.00119 -0.00023 -0.00142 1.22976 D10 0.52405 0.00000 0.00098 0.00008 0.00105 0.52510 D11 -2.68628 0.00000 0.00104 -0.00007 0.00097 -2.68532 D12 -1.58658 0.00000 0.00102 0.00020 0.00122 -1.58536 D13 1.48628 0.00000 0.00108 0.00005 0.00113 1.48742 D14 2.67327 0.00001 0.00084 0.00023 0.00107 2.67434 D15 -0.53706 0.00000 0.00090 0.00008 0.00098 -0.53607 D16 0.52405 0.00000 0.00098 0.00007 0.00105 0.52510 D17 -2.68628 0.00000 0.00104 -0.00007 0.00097 -2.68531 D18 -1.58657 0.00000 0.00102 0.00019 0.00122 -1.58535 D19 1.48629 0.00000 0.00108 0.00005 0.00113 1.48742 D20 2.67328 0.00001 0.00084 0.00023 0.00106 2.67434 D21 -0.53705 0.00000 0.00090 0.00008 0.00098 -0.53607 D22 -0.03379 0.00000 0.00009 -0.00005 0.00004 -0.03376 D23 3.08723 0.00000 0.00006 0.00001 0.00006 3.08729 D24 -3.10517 0.00001 0.00002 0.00010 0.00012 -3.10504 D25 0.01586 0.00000 -0.00001 0.00016 0.00015 0.01600 D26 -0.03380 0.00000 0.00008 -0.00005 0.00004 -0.03376 D27 3.08723 0.00000 0.00005 0.00001 0.00006 3.08729 D28 -3.10517 0.00001 0.00002 0.00010 0.00012 -3.10505 D29 0.01586 0.00000 -0.00001 0.00016 0.00015 0.01600 D30 -0.24016 0.00000 -0.00068 0.00004 -0.00063 -0.24079 D31 2.92156 0.00000 -0.00065 -0.00001 -0.00066 2.92091 D32 2.92156 0.00000 -0.00065 -0.00001 -0.00066 2.92091 D33 -0.19990 0.00000 -0.00062 -0.00007 -0.00068 -0.20058 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002621 0.001800 NO RMS Displacement 0.000782 0.001200 YES Predicted change in Energy=-5.198821D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202688 0.737411 -0.225260 2 6 0 -1.204232 -0.734875 0.225232 3 6 0 0.106961 1.423362 0.092855 4 6 0 0.103975 -1.423573 -0.092884 5 6 0 1.252758 0.722622 0.118700 6 6 0 1.251239 -0.725238 -0.118730 7 1 0 -1.370082 -0.787089 1.315099 8 1 0 -1.368430 0.789974 -1.315126 9 1 0 -2.046634 -1.265570 -0.233842 10 1 0 -2.043974 1.269872 0.233817 11 1 0 0.104877 -2.502117 -0.235150 12 1 0 0.110128 2.501903 0.235119 13 1 0 2.201417 -1.223748 -0.297261 14 1 0 2.203980 1.219138 0.297229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 1.512252 2.528782 0.000000 4 C 2.528782 1.512252 2.852989 0.000000 5 C 2.479464 2.858749 1.343337 2.443486 0.000000 6 C 2.858749 2.479464 2.443486 1.343337 1.467200 7 H 2.173666 1.103649 2.926027 2.135502 3.254211 8 H 1.103649 2.173667 2.135502 2.926028 2.988481 9 H 2.173535 1.096371 3.460500 2.161008 3.868228 10 H 1.096371 2.173534 2.161007 3.460500 3.343827 11 H 3.493475 2.246967 3.939160 1.087887 3.441189 12 H 2.246967 3.493475 1.087887 3.939160 2.117781 13 H 3.929282 3.480005 3.397959 2.116828 2.204843 14 H 3.480005 3.929281 2.116828 3.397959 1.087760 6 7 8 9 10 6 C 0.000000 7 H 2.988480 0.000000 8 H 3.254212 3.066792 0.000000 9 H 3.343827 1.756669 2.419586 0.000000 10 H 3.868228 2.419585 1.756669 2.578212 0.000000 11 H 2.117781 2.742279 3.764950 2.481543 4.366394 12 H 3.441189 3.764949 2.742278 4.366394 2.481543 13 H 1.087760 3.942839 4.223142 4.248730 4.952123 14 H 2.204843 4.223141 3.942839 4.952124 4.248730 11 12 13 14 11 H 0.000000 12 H 5.026071 0.000000 13 H 2.456331 4.305507 0.000000 14 H 4.305507 2.456331 2.514183 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.195266 -0.731478 0.239955 2 6 0 -1.195262 0.731484 -0.239955 3 6 0 0.113661 -1.425044 -0.064320 4 6 0 0.113667 1.425043 0.064321 5 6 0 1.260194 -0.726167 -0.104182 6 6 0 1.260197 0.726162 0.104181 7 1 0 -1.361058 0.762018 -1.330652 8 1 0 -1.361063 -0.762013 1.330652 9 1 0 -2.037106 1.272158 0.208374 10 1 0 -2.037112 -1.272149 -0.208375 11 1 0 0.115704 2.506221 0.184941 12 1 0 0.115693 -2.506222 -0.184940 13 1 0 2.210898 1.227151 0.272705 14 1 0 2.210893 -1.227161 -0.272704 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547722 5.0411563 2.6739999 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609552466 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000059 0.000000 -0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=17066812. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 7 cycles NFock= 7 Conv=0.26D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018611 -0.000010550 -0.000007308 2 6 -0.000018589 0.000010579 0.000007384 3 6 0.000016944 0.000000121 -0.000000790 4 6 0.000016863 -0.000000044 0.000000712 5 6 -0.000007977 0.000016834 0.000000969 6 6 -0.000007851 -0.000016855 -0.000001026 7 1 0.000001346 -0.000002054 -0.000004285 8 1 0.000001372 0.000002017 0.000004285 9 1 0.000005654 0.000000660 0.000000999 10 1 0.000005627 -0.000000675 -0.000001015 11 1 0.000001318 0.000000247 0.000003176 12 1 0.000001303 -0.000000275 -0.000003147 13 1 0.000001273 0.000001998 0.000001843 14 1 0.000001327 -0.000002003 -0.000001797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018611 RMS 0.000007633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012583 RMS 0.000003271 Search for a local minimum. Step number 7 out of a maximum of 81 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 2 3 4 5 6 7 DE= -6.64D-08 DEPred=-5.20D-08 R= 1.28D+00 Trust test= 1.28D+00 RLast= 6.27D-03 DXMaxT set to 8.07D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00264 0.01278 0.01333 0.01635 0.01963 Eigenvalues --- 0.02258 0.02346 0.03815 0.04206 0.05462 Eigenvalues --- 0.06012 0.08888 0.09322 0.09413 0.12022 Eigenvalues --- 0.12101 0.15943 0.15958 0.15998 0.20503 Eigenvalues --- 0.20976 0.21999 0.28054 0.30975 0.31401 Eigenvalues --- 0.32340 0.32384 0.32887 0.33377 0.35048 Eigenvalues --- 0.35143 0.35168 0.35173 0.35469 0.53660 Eigenvalues --- 0.54570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.07462 -0.08731 0.00911 -0.00369 0.00727 Iteration 1 RMS(Cart)= 0.00021413 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90955 0.00000 0.00003 -0.00001 0.00002 2.90957 R2 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R3 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R4 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R5 2.85774 0.00001 0.00002 0.00003 0.00004 2.85778 R6 2.08559 -0.00001 -0.00002 0.00000 -0.00002 2.08557 R7 2.07184 0.00000 -0.00001 0.00000 -0.00001 2.07183 R8 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R9 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R10 2.53854 -0.00001 -0.00002 -0.00001 -0.00003 2.53851 R11 2.05581 0.00000 0.00001 -0.00001 0.00000 2.05581 R12 2.77261 0.00001 0.00004 -0.00001 0.00003 2.77264 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A2 1.91169 0.00000 0.00003 0.00002 0.00005 1.91174 A3 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A4 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A5 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A6 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A7 1.95311 0.00000 0.00007 0.00000 0.00007 1.95318 A8 1.91169 0.00000 0.00003 0.00002 0.00005 1.91173 A9 1.91890 0.00000 -0.00002 0.00000 -0.00001 1.91889 A10 1.89250 0.00000 0.00000 -0.00003 -0.00003 1.89247 A11 1.93495 0.00000 -0.00004 -0.00001 -0.00006 1.93489 A12 1.84952 0.00000 -0.00004 0.00002 -0.00001 1.84950 A13 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A14 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A15 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A16 2.10146 0.00000 0.00004 0.00001 0.00005 2.10152 A17 2.07114 0.00000 -0.00004 0.00001 -0.00004 2.07110 A18 2.10850 0.00000 0.00000 -0.00001 -0.00002 2.10848 A19 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A20 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A21 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 A22 2.10688 0.00000 0.00001 0.00000 0.00001 2.10689 A23 2.10707 0.00000 0.00001 0.00002 0.00002 2.10709 A24 2.06906 0.00000 -0.00002 -0.00001 -0.00003 2.06903 D1 -0.73683 0.00000 0.00038 0.00002 0.00040 -0.73643 D2 1.36246 0.00000 0.00044 0.00000 0.00044 1.36290 D3 -2.89512 0.00000 0.00040 0.00004 0.00044 -2.89469 D4 1.36246 0.00000 0.00044 0.00000 0.00043 1.36290 D5 -2.82143 0.00000 0.00050 -0.00003 0.00047 -2.82096 D6 -0.79583 0.00000 0.00046 0.00001 0.00047 -0.79536 D7 -2.89512 0.00000 0.00040 0.00004 0.00043 -2.89469 D8 -0.79583 0.00000 0.00046 0.00001 0.00047 -0.79536 D9 1.22976 0.00000 0.00042 0.00006 0.00047 1.23024 D10 0.52510 0.00000 -0.00026 -0.00002 -0.00027 0.52482 D11 -2.68532 0.00000 -0.00030 0.00003 -0.00027 -2.68559 D12 -1.58536 0.00000 -0.00033 -0.00002 -0.00035 -1.58571 D13 1.48742 0.00000 -0.00037 0.00002 -0.00035 1.48707 D14 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D15 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D16 0.52510 0.00000 -0.00026 -0.00002 -0.00027 0.52483 D17 -2.68531 0.00000 -0.00030 0.00003 -0.00027 -2.68558 D18 -1.58535 0.00000 -0.00033 -0.00002 -0.00035 -1.58571 D19 1.48742 0.00000 -0.00037 0.00002 -0.00035 1.48707 D20 2.67434 0.00000 -0.00026 -0.00002 -0.00028 2.67406 D21 -0.53607 0.00000 -0.00030 0.00002 -0.00028 -0.53635 D22 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D23 3.08729 0.00000 -0.00001 0.00002 0.00001 3.08730 D24 -3.10504 0.00000 0.00003 -0.00003 0.00000 -3.10504 D25 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D26 -0.03376 0.00000 -0.00002 0.00002 0.00000 -0.03376 D27 3.08729 0.00000 -0.00001 0.00001 0.00000 3.08730 D28 -3.10505 0.00000 0.00003 -0.00003 0.00000 -3.10504 D29 0.01600 0.00000 0.00004 -0.00003 0.00001 0.01601 D30 -0.24079 0.00000 0.00017 -0.00002 0.00015 -0.24064 D31 2.92091 0.00000 0.00016 -0.00001 0.00015 2.92105 D32 2.92091 0.00000 0.00016 -0.00001 0.00015 2.92105 D33 -0.20058 0.00000 0.00015 -0.00001 0.00014 -0.20044 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000707 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-3.825987D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5123 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1036 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3433 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3433 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.9048 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.5317 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.9451 -DE/DX = 0.0 ! ! A4 A(3,1,8) 108.4323 -DE/DX = 0.0 ! ! A5 A(3,1,10) 110.8645 -DE/DX = 0.0 ! ! A6 A(8,1,10) 105.9696 -DE/DX = 0.0 ! ! A7 A(1,2,4) 111.9048 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.5316 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.9451 -DE/DX = 0.0 ! ! A10 A(4,2,7) 108.4323 -DE/DX = 0.0 ! ! A11 A(4,2,9) 110.8646 -DE/DX = 0.0 ! ! A12 A(7,2,9) 105.9697 -DE/DX = 0.0 ! ! A13 A(1,3,5) 120.4049 -DE/DX = 0.0 ! ! A14 A(1,3,12) 118.6676 -DE/DX = 0.0 ! ! A15 A(5,3,12) 120.8079 -DE/DX = 0.0 ! ! A16 A(2,4,6) 120.4049 -DE/DX = 0.0 ! ! A17 A(2,4,11) 118.6676 -DE/DX = 0.0 ! ! A18 A(6,4,11) 120.8079 -DE/DX = 0.0 ! ! A19 A(3,5,6) 120.715 -DE/DX = 0.0 ! ! A20 A(3,5,14) 120.7261 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.5487 -DE/DX = 0.0 ! ! A22 A(4,6,5) 120.7151 -DE/DX = 0.0 ! ! A23 A(4,6,13) 120.7261 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.5487 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -42.2171 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) 78.0634 -DE/DX = 0.0 ! ! D3 D(3,1,2,9) -165.8784 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) 78.0634 -DE/DX = 0.0 ! ! D5 D(8,1,2,7) -161.6561 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -45.5979 -DE/DX = 0.0 ! ! D7 D(10,1,2,4) -165.8784 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -45.5979 -DE/DX = 0.0 ! ! D9 D(10,1,2,9) 70.4603 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) 30.0857 -DE/DX = 0.0 ! ! D11 D(2,1,3,12) -153.8573 -DE/DX = 0.0 ! ! D12 D(8,1,3,5) -90.8342 -DE/DX = 0.0 ! ! D13 D(8,1,3,12) 85.2227 -DE/DX = 0.0 ! ! D14 D(10,1,3,5) 153.2283 -DE/DX = 0.0 ! ! D15 D(10,1,3,12) -30.7147 -DE/DX = 0.0 ! ! D16 D(1,2,4,6) 30.0858 -DE/DX = 0.0 ! ! D17 D(1,2,4,11) -153.8572 -DE/DX = 0.0 ! ! D18 D(7,2,4,6) -90.8341 -DE/DX = 0.0 ! ! D19 D(7,2,4,11) 85.2229 -DE/DX = 0.0 ! ! D20 D(9,2,4,6) 153.2284 -DE/DX = 0.0 ! ! D21 D(9,2,4,11) -30.7146 -DE/DX = 0.0 ! ! D22 D(1,3,5,6) -1.9341 -DE/DX = 0.0 ! ! D23 D(1,3,5,14) 176.8887 -DE/DX = 0.0 ! ! D24 D(12,3,5,6) -177.9059 -DE/DX = 0.0 ! ! D25 D(12,3,5,14) 0.917 -DE/DX = 0.0 ! ! D26 D(2,4,6,5) -1.9341 -DE/DX = 0.0 ! ! D27 D(2,4,6,13) 176.8888 -DE/DX = 0.0 ! ! D28 D(11,4,6,5) -177.906 -DE/DX = 0.0 ! ! D29 D(11,4,6,13) 0.917 -DE/DX = 0.0 ! ! D30 D(3,5,6,4) -13.7963 -DE/DX = 0.0 ! ! D31 D(3,5,6,13) 167.3556 -DE/DX = 0.0 ! ! D32 D(14,5,6,4) 167.3557 -DE/DX = 0.0 ! ! D33 D(14,5,6,13) -11.4925 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202688 0.737411 -0.225260 2 6 0 -1.204232 -0.734875 0.225232 3 6 0 0.106961 1.423362 0.092855 4 6 0 0.103975 -1.423573 -0.092884 5 6 0 1.252758 0.722622 0.118700 6 6 0 1.251239 -0.725238 -0.118730 7 1 0 -1.370082 -0.787089 1.315099 8 1 0 -1.368430 0.789974 -1.315126 9 1 0 -2.046634 -1.265570 -0.233842 10 1 0 -2.043974 1.269872 0.233817 11 1 0 0.104877 -2.502117 -0.235150 12 1 0 0.110128 2.501903 0.235119 13 1 0 2.201417 -1.223748 -0.297261 14 1 0 2.203980 1.219138 0.297229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 1.512252 2.528782 0.000000 4 C 2.528782 1.512252 2.852989 0.000000 5 C 2.479464 2.858749 1.343337 2.443486 0.000000 6 C 2.858749 2.479464 2.443486 1.343337 1.467200 7 H 2.173666 1.103649 2.926027 2.135502 3.254211 8 H 1.103649 2.173667 2.135502 2.926028 2.988481 9 H 2.173535 1.096371 3.460500 2.161008 3.868228 10 H 1.096371 2.173534 2.161007 3.460500 3.343827 11 H 3.493475 2.246967 3.939160 1.087887 3.441189 12 H 2.246967 3.493475 1.087887 3.939160 2.117781 13 H 3.929282 3.480005 3.397959 2.116828 2.204843 14 H 3.480005 3.929281 2.116828 3.397959 1.087760 6 7 8 9 10 6 C 0.000000 7 H 2.988480 0.000000 8 H 3.254212 3.066792 0.000000 9 H 3.343827 1.756669 2.419586 0.000000 10 H 3.868228 2.419585 1.756669 2.578212 0.000000 11 H 2.117781 2.742279 3.764950 2.481543 4.366394 12 H 3.441189 3.764949 2.742278 4.366394 2.481543 13 H 1.087760 3.942839 4.223142 4.248730 4.952123 14 H 2.204843 4.223141 3.942839 4.952124 4.248730 11 12 13 14 11 H 0.000000 12 H 5.026071 0.000000 13 H 2.456331 4.305507 0.000000 14 H 4.305507 2.456331 2.514183 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.195266 -0.731478 0.239955 2 6 0 -1.195262 0.731484 -0.239955 3 6 0 0.113661 -1.425044 -0.064320 4 6 0 0.113667 1.425043 0.064321 5 6 0 1.260194 -0.726167 -0.104182 6 6 0 1.260197 0.726162 0.104181 7 1 0 -1.361058 0.762018 -1.330652 8 1 0 -1.361063 -0.762013 1.330652 9 1 0 -2.037106 1.272158 0.208374 10 1 0 -2.037112 -1.272149 -0.208375 11 1 0 0.115704 2.506221 0.184941 12 1 0 0.115693 -2.506222 -0.184940 13 1 0 2.210898 1.227151 0.272705 14 1 0 2.210893 -1.227161 -0.272704 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547722 5.0411563 2.6739999 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.372943 0.371965 -0.028050 -0.035436 -0.027372 2 C 0.372943 5.031065 -0.028051 0.371965 -0.027372 -0.035436 3 C 0.371965 -0.028051 4.934232 -0.039849 0.665112 -0.032211 4 C -0.028050 0.371965 -0.039849 4.934232 -0.032211 0.665112 5 C -0.035436 -0.027372 0.665112 -0.032211 4.826546 0.435981 6 C -0.027372 -0.035436 -0.032211 0.665112 0.435981 4.826546 7 H -0.036899 0.359874 0.001472 -0.041263 0.003809 -0.007369 8 H 0.359874 -0.036899 -0.041263 0.001472 -0.007369 0.003809 9 H -0.032908 0.364904 0.003799 -0.029602 0.000777 0.003142 10 H 0.364904 -0.032908 -0.029602 0.003799 0.003142 0.000777 11 H 0.003777 -0.051529 0.000278 0.361438 0.005068 -0.035830 12 H -0.051529 0.003777 0.361438 0.000278 -0.035830 0.005068 13 H -0.000093 0.006482 0.005827 -0.050021 -0.047882 0.361585 14 H 0.006482 -0.000093 -0.050021 0.005827 0.361585 -0.047882 7 8 9 10 11 12 1 C -0.036899 0.359874 -0.032908 0.364904 0.003777 -0.051529 2 C 0.359874 -0.036899 0.364904 -0.032908 -0.051529 0.003777 3 C 0.001472 -0.041263 0.003799 -0.029602 0.000278 0.361438 4 C -0.041263 0.001472 -0.029602 0.003799 0.361438 0.000278 5 C 0.003809 -0.007369 0.000777 0.003142 0.005068 -0.035830 6 C -0.007369 0.003809 0.003142 0.000777 -0.035830 0.005068 7 H 0.606490 0.006698 -0.037742 -0.006978 0.002543 0.000035 8 H 0.006698 0.606490 -0.006978 -0.037742 0.000035 0.002543 9 H -0.037742 -0.006978 0.599606 -0.000081 -0.004162 -0.000140 10 H -0.006978 -0.037742 -0.000081 0.599606 -0.000140 -0.004162 11 H 0.002543 0.000035 -0.004162 -0.000140 0.600691 0.000013 12 H 0.000035 0.002543 -0.000140 -0.004162 0.000013 0.600692 13 H -0.000178 0.000007 -0.000148 0.000009 -0.008026 -0.000167 14 H 0.000007 -0.000178 0.000009 -0.000148 -0.000167 -0.008026 13 14 1 C -0.000093 0.006482 2 C 0.006482 -0.000093 3 C 0.005827 -0.050021 4 C -0.050021 0.005827 5 C -0.047882 0.361585 6 C 0.361585 -0.047882 7 H -0.000178 0.000007 8 H 0.000007 -0.000178 9 H -0.000148 0.000009 10 H 0.000009 -0.000148 11 H -0.008026 -0.000167 12 H -0.000167 -0.008026 13 H 0.614979 -0.005102 14 H -0.005102 0.614979 Mulliken charges: 1 1 C -0.298724 2 C -0.298724 3 C -0.123125 4 C -0.123125 5 C -0.115919 6 C -0.115919 7 H 0.149503 8 H 0.149503 9 H 0.139524 10 H 0.139524 11 H 0.126011 12 H 0.126011 13 H 0.122730 14 H 0.122730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009696 2 C -0.009697 3 C 0.002886 4 C 0.002886 5 C 0.006810 6 C 0.006810 Electronic spatial extent (au): = 508.2420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2387 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609552466D+02 E-N=-9.769113532582D+02 KE= 2.310703020981D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|6-31G(d)|C6H8|KZ1015|14-Dec -2017|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ult rafine||Title Card Required||0,1|C,-1.2026875326,0.7374111159,-0.22525 95735|C,-1.2042317145,-0.7348749526,0.2252322775|C,0.1069614376,1.4233 621182,0.0928545722|C,0.103974647,-1.4235726526,-0.0928835147|C,1.2527 584269,0.7226221263,0.1186998537|C,1.2512392692,-0.7252381776,-0.11872 98405|H,-1.3700819996,-0.7870891939,1.3150986074|H,-1.3684300942,0.789 9742182,-1.3151255203|H,-2.0466344755,-1.2655697937,-0.2338423873|H,-2 .0439738788,1.269872161,0.2338172061|H,0.1048772372,-2.5021171314,-0.2 351496547|H,0.1101275067,2.5019025765,0.2351192056|H,2.2014165149,-1.2 237479311,-0.2972614962|H,2.2039796556,1.219137517,0.2972292648||Versi on=EM64W-G09RevD.01|State=1-A|HF=-233.4189119|RMSD=2.632e-009|RMSF=7.6 33e-006|Dipole=-0.1485152,0.0001561,-0.0000004|Quadrupole=1.1522421,0. 8934406,-2.0456826,-0.0002705,0.000372,0.3574818|PG=C01 [X(C6H8)]||@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 4 minutes 9.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 11:26:11 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO 631G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2026875326,0.7374111159,-0.2252595735 C,0,-1.2042317145,-0.7348749526,0.2252322775 C,0,0.1069614376,1.4233621182,0.0928545722 C,0,0.103974647,-1.4235726526,-0.0928835147 C,0,1.2527584269,0.7226221263,0.1186998537 C,0,1.2512392692,-0.7252381776,-0.1187298405 H,0,-1.3700819996,-0.7870891939,1.3150986074 H,0,-1.3684300942,0.7899742182,-1.3151255203 H,0,-2.0466344755,-1.2655697937,-0.2338423873 H,0,-2.0439738788,1.269872161,0.2338172061 H,0,0.1048772372,-2.5021171314,-0.2351496547 H,0,0.1101275067,2.5019025765,0.2351192056 H,0,2.2014165149,-1.2237479311,-0.2972614962 H,0,2.2039796556,1.219137517,0.2972292648 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5123 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1036 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0964 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.5123 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.1036 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0964 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.3433 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.0879 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3433 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0879 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.4672 calculate D2E/DX2 analytically ! ! R13 R(5,14) 1.0878 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.9048 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 109.5317 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.9451 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 108.4323 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 110.8645 calculate D2E/DX2 analytically ! ! A6 A(8,1,10) 105.9696 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 111.9048 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 109.5316 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 109.9451 calculate D2E/DX2 analytically ! ! A10 A(4,2,7) 108.4323 calculate D2E/DX2 analytically ! ! A11 A(4,2,9) 110.8646 calculate D2E/DX2 analytically ! ! A12 A(7,2,9) 105.9697 calculate D2E/DX2 analytically ! ! A13 A(1,3,5) 120.4049 calculate D2E/DX2 analytically ! ! A14 A(1,3,12) 118.6676 calculate D2E/DX2 analytically ! ! A15 A(5,3,12) 120.8079 calculate D2E/DX2 analytically ! ! A16 A(2,4,6) 120.4049 calculate D2E/DX2 analytically ! ! A17 A(2,4,11) 118.6676 calculate D2E/DX2 analytically ! ! A18 A(6,4,11) 120.8079 calculate D2E/DX2 analytically ! ! A19 A(3,5,6) 120.715 calculate D2E/DX2 analytically ! ! A20 A(3,5,14) 120.7261 calculate D2E/DX2 analytically ! ! A21 A(6,5,14) 118.5487 calculate D2E/DX2 analytically ! ! A22 A(4,6,5) 120.7151 calculate D2E/DX2 analytically ! ! A23 A(4,6,13) 120.7261 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 118.5487 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -42.2171 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) 78.0634 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,9) -165.8784 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,4) 78.0634 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,7) -161.6561 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) -45.5979 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,4) -165.8784 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,7) -45.5979 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,9) 70.4603 calculate D2E/DX2 analytically ! ! D10 D(2,1,3,5) 30.0857 calculate D2E/DX2 analytically ! ! D11 D(2,1,3,12) -153.8573 calculate D2E/DX2 analytically ! ! D12 D(8,1,3,5) -90.8342 calculate D2E/DX2 analytically ! ! D13 D(8,1,3,12) 85.2227 calculate D2E/DX2 analytically ! ! D14 D(10,1,3,5) 153.2283 calculate D2E/DX2 analytically ! ! D15 D(10,1,3,12) -30.7147 calculate D2E/DX2 analytically ! ! D16 D(1,2,4,6) 30.0858 calculate D2E/DX2 analytically ! ! D17 D(1,2,4,11) -153.8572 calculate D2E/DX2 analytically ! ! D18 D(7,2,4,6) -90.8341 calculate D2E/DX2 analytically ! ! D19 D(7,2,4,11) 85.2229 calculate D2E/DX2 analytically ! ! D20 D(9,2,4,6) 153.2284 calculate D2E/DX2 analytically ! ! D21 D(9,2,4,11) -30.7146 calculate D2E/DX2 analytically ! ! D22 D(1,3,5,6) -1.9341 calculate D2E/DX2 analytically ! ! D23 D(1,3,5,14) 176.8887 calculate D2E/DX2 analytically ! ! D24 D(12,3,5,6) -177.9059 calculate D2E/DX2 analytically ! ! D25 D(12,3,5,14) 0.917 calculate D2E/DX2 analytically ! ! D26 D(2,4,6,5) -1.9341 calculate D2E/DX2 analytically ! ! D27 D(2,4,6,13) 176.8888 calculate D2E/DX2 analytically ! ! D28 D(11,4,6,5) -177.906 calculate D2E/DX2 analytically ! ! D29 D(11,4,6,13) 0.917 calculate D2E/DX2 analytically ! ! D30 D(3,5,6,4) -13.7963 calculate D2E/DX2 analytically ! ! D31 D(3,5,6,13) 167.3556 calculate D2E/DX2 analytically ! ! D32 D(14,5,6,4) 167.3557 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,13) -11.4925 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.202688 0.737411 -0.225260 2 6 0 -1.204232 -0.734875 0.225232 3 6 0 0.106961 1.423362 0.092855 4 6 0 0.103975 -1.423573 -0.092884 5 6 0 1.252758 0.722622 0.118700 6 6 0 1.251239 -0.725238 -0.118730 7 1 0 -1.370082 -0.787089 1.315099 8 1 0 -1.368430 0.789974 -1.315126 9 1 0 -2.046634 -1.265570 -0.233842 10 1 0 -2.043974 1.269872 0.233817 11 1 0 0.104877 -2.502117 -0.235150 12 1 0 0.110128 2.501903 0.235119 13 1 0 2.201417 -1.223748 -0.297261 14 1 0 2.203980 1.219138 0.297229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539666 0.000000 3 C 1.512252 2.528782 0.000000 4 C 2.528782 1.512252 2.852989 0.000000 5 C 2.479464 2.858749 1.343337 2.443486 0.000000 6 C 2.858749 2.479464 2.443486 1.343337 1.467200 7 H 2.173666 1.103649 2.926027 2.135502 3.254211 8 H 1.103649 2.173667 2.135502 2.926028 2.988481 9 H 2.173535 1.096371 3.460500 2.161008 3.868228 10 H 1.096371 2.173534 2.161007 3.460500 3.343827 11 H 3.493475 2.246967 3.939160 1.087887 3.441189 12 H 2.246967 3.493475 1.087887 3.939160 2.117781 13 H 3.929282 3.480005 3.397959 2.116828 2.204843 14 H 3.480005 3.929281 2.116828 3.397959 1.087760 6 7 8 9 10 6 C 0.000000 7 H 2.988480 0.000000 8 H 3.254212 3.066792 0.000000 9 H 3.343827 1.756669 2.419586 0.000000 10 H 3.868228 2.419585 1.756669 2.578212 0.000000 11 H 2.117781 2.742279 3.764950 2.481543 4.366394 12 H 3.441189 3.764949 2.742278 4.366394 2.481543 13 H 1.087760 3.942839 4.223142 4.248730 4.952123 14 H 2.204843 4.223141 3.942839 4.952124 4.248730 11 12 13 14 11 H 0.000000 12 H 5.026071 0.000000 13 H 2.456331 4.305507 0.000000 14 H 4.305507 2.456331 2.514183 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 -1.195266 -0.731478 0.239955 2 6 0 -1.195262 0.731484 -0.239955 3 6 0 0.113661 -1.425044 -0.064320 4 6 0 0.113667 1.425043 0.064321 5 6 0 1.260194 -0.726167 -0.104182 6 6 0 1.260197 0.726162 0.104181 7 1 0 -1.361058 0.762018 -1.330652 8 1 0 -1.361063 -0.762013 1.330652 9 1 0 -2.037106 1.272158 0.208374 10 1 0 -2.037112 -1.272149 -0.208375 11 1 0 0.115704 2.506221 0.184941 12 1 0 0.115693 -2.506222 -0.184940 13 1 0 2.210898 1.227151 0.272705 14 1 0 2.210893 -1.227161 -0.272704 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0547722 5.0411563 2.6739999 Standard basis: 6-31G(d) (6D, 7F) There are 106 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted basis functions of A symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.5609552466 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 106 RedAO= T EigKep= 1.42D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX2\CYCLO 631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=17066812. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -233.418911872 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=17015245. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.11D-15 2.22D-09 XBig12= 7.69D+01 6.77D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.11D-15 2.22D-09 XBig12= 1.03D+01 8.15D-01. 42 vectors produced by pass 2 Test12= 4.11D-15 2.22D-09 XBig12= 7.59D-02 7.04D-02. 42 vectors produced by pass 3 Test12= 4.11D-15 2.22D-09 XBig12= 1.12D-04 1.99D-03. 42 vectors produced by pass 4 Test12= 4.11D-15 2.22D-09 XBig12= 7.93D-08 5.50D-05. 20 vectors produced by pass 5 Test12= 4.11D-15 2.22D-09 XBig12= 4.70D-11 1.13D-06. 3 vectors produced by pass 6 Test12= 4.11D-15 2.22D-09 XBig12= 4.13D-14 3.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 233 with 45 vectors. Isotropic polarizability for W= 0.000000 57.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18492 -10.18472 -10.18128 -10.18128 -10.17874 Alpha occ. eigenvalues -- -10.17843 -0.83032 -0.73482 -0.73433 -0.61257 Alpha occ. eigenvalues -- -0.58238 -0.50040 -0.48285 -0.43743 -0.41427 Alpha occ. eigenvalues -- -0.40956 -0.38583 -0.36472 -0.32812 -0.31320 Alpha occ. eigenvalues -- -0.29944 -0.20554 Alpha virt. eigenvalues -- -0.01711 0.08741 0.09760 0.13980 0.14121 Alpha virt. eigenvalues -- 0.15344 0.16856 0.17389 0.19452 0.21215 Alpha virt. eigenvalues -- 0.23454 0.25638 0.26988 0.34213 0.40890 Alpha virt. eigenvalues -- 0.48237 0.48784 0.53098 0.55217 0.58233 Alpha virt. eigenvalues -- 0.58619 0.60159 0.60877 0.63739 0.64308 Alpha virt. eigenvalues -- 0.64833 0.66196 0.72455 0.73461 0.76570 Alpha virt. eigenvalues -- 0.83398 0.85022 0.85167 0.86527 0.87668 Alpha virt. eigenvalues -- 0.90948 0.91247 0.94335 0.95276 0.96498 Alpha virt. eigenvalues -- 1.06332 1.06650 1.08637 1.16667 1.25076 Alpha virt. eigenvalues -- 1.34536 1.38595 1.41098 1.50858 1.51744 Alpha virt. eigenvalues -- 1.57898 1.59850 1.70370 1.72759 1.85289 Alpha virt. eigenvalues -- 1.86100 1.90209 1.93357 1.94360 2.00715 Alpha virt. eigenvalues -- 2.03641 2.05497 2.18141 2.18777 2.22655 Alpha virt. eigenvalues -- 2.23829 2.32795 2.38335 2.38947 2.52027 Alpha virt. eigenvalues -- 2.53031 2.55997 2.60914 2.67932 2.69186 Alpha virt. eigenvalues -- 2.74447 2.94596 3.17490 4.09921 4.16097 Alpha virt. eigenvalues -- 4.17207 4.37330 4.38662 4.60242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031065 0.372943 0.371965 -0.028050 -0.035436 -0.027372 2 C 0.372943 5.031065 -0.028051 0.371965 -0.027372 -0.035436 3 C 0.371965 -0.028051 4.934232 -0.039849 0.665112 -0.032211 4 C -0.028050 0.371965 -0.039849 4.934231 -0.032211 0.665112 5 C -0.035436 -0.027372 0.665112 -0.032211 4.826546 0.435981 6 C -0.027372 -0.035436 -0.032211 0.665112 0.435981 4.826546 7 H -0.036899 0.359874 0.001472 -0.041263 0.003809 -0.007369 8 H 0.359874 -0.036899 -0.041263 0.001472 -0.007369 0.003809 9 H -0.032908 0.364904 0.003799 -0.029602 0.000777 0.003142 10 H 0.364904 -0.032908 -0.029602 0.003799 0.003142 0.000777 11 H 0.003777 -0.051529 0.000278 0.361438 0.005068 -0.035830 12 H -0.051529 0.003777 0.361438 0.000278 -0.035830 0.005068 13 H -0.000093 0.006482 0.005827 -0.050021 -0.047882 0.361585 14 H 0.006482 -0.000093 -0.050021 0.005827 0.361585 -0.047882 7 8 9 10 11 12 1 C -0.036899 0.359874 -0.032908 0.364904 0.003777 -0.051529 2 C 0.359874 -0.036899 0.364904 -0.032908 -0.051529 0.003777 3 C 0.001472 -0.041263 0.003799 -0.029602 0.000278 0.361438 4 C -0.041263 0.001472 -0.029602 0.003799 0.361438 0.000278 5 C 0.003809 -0.007369 0.000777 0.003142 0.005068 -0.035830 6 C -0.007369 0.003809 0.003142 0.000777 -0.035830 0.005068 7 H 0.606490 0.006698 -0.037742 -0.006978 0.002543 0.000035 8 H 0.006698 0.606490 -0.006978 -0.037742 0.000035 0.002543 9 H -0.037742 -0.006978 0.599606 -0.000081 -0.004162 -0.000140 10 H -0.006978 -0.037742 -0.000081 0.599606 -0.000140 -0.004162 11 H 0.002543 0.000035 -0.004162 -0.000140 0.600692 0.000013 12 H 0.000035 0.002543 -0.000140 -0.004162 0.000013 0.600692 13 H -0.000178 0.000007 -0.000148 0.000009 -0.008026 -0.000167 14 H 0.000007 -0.000178 0.000009 -0.000148 -0.000167 -0.008026 13 14 1 C -0.000093 0.006482 2 C 0.006482 -0.000093 3 C 0.005827 -0.050021 4 C -0.050021 0.005827 5 C -0.047882 0.361585 6 C 0.361585 -0.047882 7 H -0.000178 0.000007 8 H 0.000007 -0.000178 9 H -0.000148 0.000009 10 H 0.000009 -0.000148 11 H -0.008026 -0.000167 12 H -0.000167 -0.008026 13 H 0.614979 -0.005102 14 H -0.005102 0.614979 Mulliken charges: 1 1 C -0.298724 2 C -0.298724 3 C -0.123125 4 C -0.123125 5 C -0.115919 6 C -0.115919 7 H 0.149503 8 H 0.149503 9 H 0.139524 10 H 0.139524 11 H 0.126011 12 H 0.126011 13 H 0.122729 14 H 0.122729 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009697 2 C -0.009697 3 C 0.002886 4 C 0.002886 5 C 0.006810 6 C 0.006810 APT charges: 1 1 C 0.103924 2 C 0.103924 3 C -0.029413 4 C -0.029413 5 C 0.000927 6 C 0.000927 7 H -0.043327 8 H -0.043327 9 H -0.031001 10 H -0.031001 11 H -0.002467 12 H -0.002467 13 H 0.001357 14 H 0.001357 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.029596 2 C 0.029596 3 C -0.031880 4 C -0.031880 5 C 0.002284 6 C 0.002284 Electronic spatial extent (au): = 508.2420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3775 Y= 0.0000 Z= 0.0000 Tot= 0.3775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2388 YY= -34.5692 ZZ= -38.5577 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5498 YY= 1.2194 ZZ= -2.7692 XY= 0.0000 XZ= 0.0000 YZ= 0.4012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.8049 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.2161 XXY= 0.0000 XXZ= 0.0000 XZZ= -2.6591 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6674 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.8888 YYYY= -295.4449 ZZZZ= -60.8318 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 4.1372 ZZZX= 0.0000 ZZZY= -1.8236 XXYY= -102.0996 XXZZ= -65.2249 YYZZ= -67.0432 XXYZ= 3.0001 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.185609552466D+02 E-N=-9.769113518396D+02 KE= 2.310703017085D+02 Exact polarizability: 69.200 0.000 69.202 0.000 1.586 34.742 Approx polarizability: 104.991 0.000 105.300 0.000 2.449 51.102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.5874 -7.8229 -4.9404 -0.0010 -0.0007 0.0008 Low frequencies --- 189.1892 300.9964 480.9314 Diagonal vibrational polarizability: 0.9949426 1.1421460 3.9889902 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 189.1892 300.9960 480.9314 Red. masses -- 1.7772 2.2137 2.7301 Frc consts -- 0.0375 0.1182 0.3720 IR Inten -- 0.5318 0.7632 5.2747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.14 -0.05 -0.01 -0.04 0.13 0.13 -0.07 2 6 -0.04 0.05 0.14 0.05 -0.01 -0.04 -0.13 0.13 -0.07 3 6 0.02 -0.01 0.05 0.00 0.00 0.18 0.09 -0.05 0.05 4 6 0.02 0.01 -0.05 0.00 0.00 0.18 -0.09 -0.05 0.05 5 6 0.02 -0.01 0.09 -0.02 0.03 -0.13 0.11 -0.11 -0.04 6 6 0.02 0.01 -0.09 0.02 0.03 -0.13 -0.11 -0.11 -0.04 7 1 -0.29 0.28 0.18 0.34 -0.08 -0.09 -0.31 0.33 -0.03 8 1 -0.29 -0.28 -0.18 -0.34 -0.08 -0.09 0.31 0.33 -0.03 9 1 0.07 0.00 0.41 -0.07 0.00 -0.29 -0.09 0.00 0.19 10 1 0.07 0.00 -0.41 0.07 0.00 -0.29 0.09 0.00 0.19 11 1 0.06 0.03 -0.17 -0.05 -0.03 0.45 0.04 -0.08 0.34 12 1 0.06 -0.03 0.17 0.05 -0.03 0.45 -0.04 -0.08 0.34 13 1 0.04 0.04 -0.24 0.04 -0.01 -0.13 -0.17 -0.06 0.15 14 1 0.04 -0.04 0.24 -0.04 -0.01 -0.13 0.17 -0.06 0.15 4 5 6 A A A Frequencies -- 519.3757 572.5835 674.7485 Red. masses -- 2.1597 5.4060 1.2804 Frc consts -- 0.3433 1.0443 0.3435 IR Inten -- 0.2282 0.1701 51.8367 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.19 0.06 0.03 0.02 0.04 0.01 2 6 0.01 -0.02 0.01 -0.19 -0.06 -0.03 -0.02 0.04 0.01 3 6 -0.03 0.00 -0.15 0.00 0.34 -0.01 0.04 -0.01 0.06 4 6 -0.03 0.00 0.15 0.00 -0.34 0.01 -0.04 -0.01 0.06 5 6 0.00 -0.02 0.17 0.21 0.03 0.03 0.05 -0.04 0.02 6 6 0.00 0.02 -0.17 0.21 -0.03 -0.03 -0.05 -0.04 0.02 7 1 0.31 -0.07 -0.04 -0.18 -0.07 -0.03 0.19 0.02 -0.03 8 1 0.31 0.07 0.04 -0.18 0.07 0.03 -0.19 0.02 -0.03 9 1 -0.13 -0.05 -0.23 -0.03 0.19 -0.03 -0.13 0.01 -0.16 10 1 -0.13 0.05 0.23 -0.03 -0.19 0.03 0.13 0.01 -0.16 11 1 -0.01 0.02 -0.02 -0.07 -0.36 0.19 0.10 0.05 -0.45 12 1 -0.01 -0.02 0.02 -0.07 0.36 -0.19 -0.10 0.05 -0.45 13 1 0.04 0.08 -0.52 0.06 0.22 0.05 -0.03 0.07 -0.43 14 1 0.04 -0.08 0.52 0.06 -0.22 -0.05 0.03 0.07 -0.43 7 8 9 A A A Frequencies -- 765.2534 781.6814 858.7742 Red. masses -- 1.6611 1.4977 3.3427 Frc consts -- 0.5731 0.5392 1.4525 IR Inten -- 8.0426 0.7945 0.5491 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.09 0.00 -0.01 0.03 0.20 0.16 -0.06 2 6 -0.01 0.03 0.09 0.00 0.01 -0.03 0.20 -0.16 0.06 3 6 0.02 0.05 -0.08 0.01 -0.05 0.03 -0.10 0.13 0.03 4 6 -0.02 0.05 -0.08 0.01 0.05 -0.03 -0.10 -0.13 -0.03 5 6 0.09 -0.06 -0.02 0.01 -0.04 0.13 -0.08 0.02 0.04 6 6 -0.09 -0.06 -0.02 0.01 0.04 -0.13 -0.08 -0.02 -0.04 7 1 0.22 -0.42 0.03 -0.10 0.00 -0.01 -0.05 -0.04 0.10 8 1 -0.22 -0.42 0.03 -0.10 0.00 0.01 -0.05 0.04 -0.10 9 1 -0.13 0.16 -0.31 0.03 0.01 0.04 0.25 -0.29 0.30 10 1 0.13 0.16 -0.31 0.03 -0.01 -0.04 0.25 0.29 -0.30 11 1 0.07 0.02 0.16 -0.07 -0.02 0.62 -0.31 -0.15 0.06 12 1 -0.07 0.02 0.16 -0.07 0.02 -0.62 -0.31 0.15 -0.06 13 1 -0.13 -0.06 0.23 -0.02 -0.03 0.26 -0.14 0.04 0.05 14 1 0.13 -0.06 0.23 -0.02 0.03 -0.26 -0.14 -0.04 -0.05 10 11 12 A A A Frequencies -- 938.2288 971.2260 972.5731 Red. masses -- 2.2688 2.7572 1.3134 Frc consts -- 1.1767 1.5324 0.7320 IR Inten -- 5.3734 0.6526 2.1747 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.05 -0.03 0.03 -0.09 0.04 -0.03 -0.02 0.00 2 6 -0.15 -0.05 -0.03 0.03 0.09 -0.04 0.03 -0.02 0.00 3 6 -0.08 0.14 0.03 0.05 0.09 0.00 0.01 0.03 0.07 4 6 0.08 0.14 0.03 0.05 -0.09 0.00 -0.01 0.03 0.07 5 6 -0.05 -0.04 0.02 -0.12 0.20 0.06 0.02 -0.01 -0.08 6 6 0.05 -0.04 0.02 -0.12 -0.20 -0.06 -0.02 -0.01 -0.08 7 1 -0.13 -0.16 -0.03 0.05 0.12 -0.04 0.02 0.08 0.01 8 1 0.13 -0.16 -0.03 0.05 -0.12 0.04 -0.02 0.08 0.01 9 1 -0.33 -0.34 -0.04 0.11 0.19 -0.02 0.01 -0.08 0.05 10 1 0.33 -0.34 -0.04 0.11 -0.19 0.02 -0.01 -0.08 0.05 11 1 0.23 0.15 0.05 0.42 -0.11 0.11 0.06 0.09 -0.43 12 1 -0.23 0.15 0.05 0.42 0.11 -0.11 -0.06 0.09 -0.43 13 1 0.18 -0.24 -0.08 -0.04 -0.38 -0.05 -0.07 -0.12 0.51 14 1 -0.18 -0.24 -0.08 -0.04 0.38 0.05 0.07 -0.12 0.51 13 14 15 A A A Frequencies -- 989.2771 1012.6117 1053.4394 Red. masses -- 1.2516 3.2654 1.9997 Frc consts -- 0.7217 1.9727 1.3075 IR Inten -- 0.0431 2.6495 1.1016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 -0.17 -0.09 -0.03 0.02 -0.01 0.18 2 6 0.00 -0.02 -0.01 0.17 -0.09 -0.03 0.02 0.01 -0.18 3 6 0.01 -0.01 0.05 -0.01 0.17 -0.01 -0.01 -0.01 -0.10 4 6 0.01 0.01 -0.05 0.01 0.17 -0.01 -0.01 0.01 0.10 5 6 -0.01 0.02 -0.08 0.17 -0.09 0.02 0.01 -0.02 0.00 6 6 -0.01 -0.02 0.08 -0.17 -0.09 0.02 0.01 0.02 0.00 7 1 -0.06 -0.04 0.00 -0.09 0.21 0.02 -0.48 0.12 -0.09 8 1 -0.06 0.04 0.00 0.09 0.21 0.02 -0.48 -0.12 0.09 9 1 0.01 -0.03 0.02 0.26 -0.19 0.26 0.28 0.02 0.29 10 1 0.01 0.03 -0.02 -0.26 -0.19 0.26 0.28 -0.02 -0.29 11 1 -0.04 -0.04 0.39 0.00 0.14 0.21 -0.02 0.04 -0.14 12 1 -0.04 0.04 -0.39 0.00 0.14 0.21 -0.02 -0.04 0.14 13 1 0.07 0.05 -0.56 -0.14 -0.04 -0.30 0.04 0.01 -0.14 14 1 0.07 -0.05 0.56 0.14 -0.04 -0.30 0.04 -0.01 0.14 16 17 18 A A A Frequencies -- 1078.0506 1182.5799 1201.1935 Red. masses -- 1.7037 1.0321 1.1379 Frc consts -- 1.1666 0.8505 0.9674 IR Inten -- 2.0316 0.0085 4.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.13 -0.01 0.01 -0.02 0.02 0.01 -0.01 0.05 2 6 -0.06 -0.13 0.01 0.01 0.02 -0.02 -0.01 -0.01 0.05 3 6 0.05 -0.05 -0.03 0.00 0.01 0.00 0.00 0.00 -0.06 4 6 0.05 0.05 0.03 0.00 -0.01 0.00 0.00 0.00 -0.06 5 6 0.01 0.06 0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 6 6 0.01 -0.06 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 7 1 -0.21 -0.26 0.04 -0.05 -0.01 -0.01 0.37 0.47 0.00 8 1 -0.21 0.26 -0.04 -0.05 0.01 0.01 -0.37 0.47 0.00 9 1 -0.18 -0.38 0.09 -0.16 -0.30 0.04 -0.20 -0.23 -0.05 10 1 -0.18 0.38 -0.09 -0.16 0.30 -0.04 0.20 -0.23 -0.05 11 1 0.16 0.05 -0.04 0.42 -0.02 0.04 -0.13 -0.01 0.07 12 1 0.16 -0.05 0.04 0.42 0.02 -0.04 0.13 -0.01 0.07 13 1 0.16 -0.34 0.04 -0.22 0.39 0.03 0.04 -0.07 0.05 14 1 0.16 0.34 -0.04 -0.22 -0.39 -0.03 -0.04 -0.07 0.05 19 20 21 A A A Frequencies -- 1213.4661 1280.9258 1369.8367 Red. masses -- 1.1002 1.2137 1.2872 Frc consts -- 0.9545 1.1733 1.4231 IR Inten -- 0.9331 5.0328 0.5168 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.01 0.06 -0.05 -0.05 0.07 0.00 2 6 0.00 0.02 0.00 -0.01 -0.06 0.05 0.05 0.07 0.00 3 6 0.04 0.03 0.01 0.03 -0.02 -0.03 -0.05 -0.01 0.01 4 6 -0.04 0.03 0.01 0.03 0.02 0.03 0.05 -0.01 0.01 5 6 -0.02 -0.03 0.01 -0.04 -0.01 0.00 -0.02 -0.04 -0.01 6 6 0.02 -0.03 0.01 -0.04 0.01 0.00 0.02 -0.04 -0.01 7 1 -0.05 -0.07 0.00 -0.10 -0.37 0.06 -0.12 -0.19 0.02 8 1 0.05 -0.07 0.00 -0.10 0.37 -0.06 0.12 -0.19 0.02 9 1 0.05 0.12 -0.02 0.27 0.42 0.00 -0.23 -0.39 0.03 10 1 -0.05 0.12 -0.02 0.27 -0.42 0.00 0.23 -0.39 0.03 11 1 -0.53 0.04 -0.08 0.20 0.02 0.00 -0.33 0.00 -0.04 12 1 0.53 0.04 -0.08 0.20 -0.02 0.00 0.33 0.00 -0.04 13 1 0.21 -0.37 -0.05 -0.13 0.19 0.00 -0.16 0.30 0.03 14 1 -0.21 -0.37 -0.05 -0.13 -0.19 0.00 0.16 0.30 0.03 22 23 24 A A A Frequencies -- 1379.4022 1418.5328 1456.0631 Red. masses -- 1.5660 1.5851 1.6795 Frc consts -- 1.7556 1.8792 2.0979 IR Inten -- 2.7516 1.4580 0.0661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.14 0.03 -0.10 0.06 0.00 -0.01 0.00 0.00 2 6 -0.05 -0.14 -0.03 0.10 0.06 0.00 -0.01 0.00 0.00 3 6 0.03 -0.03 0.01 0.09 -0.04 -0.02 0.10 -0.04 -0.02 4 6 0.03 0.03 -0.01 -0.09 -0.04 -0.02 0.10 0.04 0.02 5 6 -0.02 -0.01 0.00 0.01 0.06 0.01 -0.01 0.14 0.02 6 6 -0.02 0.01 0.00 -0.01 0.06 0.01 -0.01 -0.14 -0.02 7 1 0.26 0.59 -0.05 -0.12 -0.13 0.03 -0.10 0.01 0.00 8 1 0.26 -0.59 0.05 0.12 -0.13 0.03 -0.10 -0.01 0.00 9 1 0.12 0.10 0.00 -0.16 -0.36 0.03 -0.08 -0.04 -0.06 10 1 0.12 -0.10 0.00 0.16 -0.36 0.03 -0.08 0.04 0.06 11 1 0.13 0.02 0.02 0.30 -0.06 0.03 -0.49 0.05 -0.06 12 1 0.13 -0.02 -0.02 -0.30 -0.06 0.03 -0.49 -0.05 0.06 13 1 -0.06 0.08 0.02 0.22 -0.38 -0.03 -0.28 0.35 0.03 14 1 -0.06 -0.08 -0.02 -0.22 -0.38 -0.03 -0.28 -0.35 -0.03 25 26 27 A A A Frequencies -- 1499.0530 1510.5903 1659.4698 Red. masses -- 1.0805 1.1067 7.0651 Frc consts -- 1.4306 1.4879 11.4632 IR Inten -- 1.7453 2.1592 1.6148 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.03 -0.05 -0.03 0.03 -0.03 -0.03 0.02 2 6 -0.04 0.03 -0.03 -0.05 0.03 -0.03 -0.03 0.03 -0.02 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 0.16 -0.03 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.33 -0.16 0.03 5 6 0.01 0.01 0.00 0.00 0.01 0.00 -0.25 -0.28 -0.01 6 6 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.25 0.28 0.01 7 1 0.42 -0.24 -0.09 0.43 -0.21 -0.09 -0.10 -0.03 0.01 8 1 -0.42 -0.24 -0.09 0.43 0.21 0.09 -0.10 0.03 -0.01 9 1 0.16 -0.10 0.47 0.15 -0.10 0.47 -0.21 -0.19 -0.08 10 1 -0.16 -0.10 0.47 0.15 0.10 -0.47 -0.21 0.19 0.08 11 1 -0.01 0.00 0.00 -0.06 0.01 -0.01 -0.24 -0.19 -0.07 12 1 0.01 0.00 0.00 -0.06 -0.01 0.01 -0.24 0.19 0.07 13 1 0.01 -0.03 0.00 -0.02 0.02 0.01 -0.04 -0.17 -0.04 14 1 -0.01 -0.03 0.00 -0.02 -0.02 -0.01 -0.04 0.17 0.04 28 29 30 A A A Frequencies -- 1724.2947 2979.8655 2991.0228 Red. masses -- 5.3619 1.0749 1.0699 Frc consts -- 9.3928 5.6234 5.6396 IR Inten -- 0.5248 14.8651 63.0667 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.01 0.00 0.05 0.02 0.01 -0.05 2 6 0.04 -0.01 0.00 -0.01 0.00 -0.05 -0.02 0.01 -0.05 3 6 0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.29 0.12 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.27 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.07 -0.01 -0.01 0.10 -0.02 0.69 0.09 -0.01 0.68 8 1 -0.07 -0.01 -0.01 0.10 0.02 -0.69 -0.09 -0.01 0.68 9 1 0.12 0.03 0.11 0.04 -0.03 -0.04 0.13 -0.08 -0.09 10 1 -0.12 0.03 0.11 0.04 0.03 0.04 -0.13 -0.08 -0.09 11 1 0.25 0.15 0.07 0.00 0.01 0.00 0.00 0.01 0.00 12 1 -0.25 0.15 0.07 0.00 -0.01 0.00 0.00 0.01 0.00 13 1 -0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.42 0.06 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 3075.6351 3075.9595 3166.1221 Red. masses -- 1.0922 1.0860 1.0837 Frc consts -- 6.0875 6.0540 6.4003 IR Inten -- 25.3608 41.9966 0.2023 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.04 -0.04 -0.03 -0.03 0.00 0.00 0.00 2 6 -0.04 0.03 0.04 -0.04 0.03 0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.01 7 1 -0.03 0.01 -0.16 -0.02 0.01 -0.05 0.00 0.00 0.00 8 1 0.03 0.01 -0.16 -0.02 -0.01 0.05 0.00 0.00 0.00 9 1 0.52 -0.33 -0.29 0.54 -0.35 -0.29 -0.02 0.01 0.01 10 1 -0.52 -0.33 -0.29 0.54 0.35 0.29 0.02 0.01 0.01 11 1 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.42 0.05 12 1 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.42 0.05 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.49 -0.26 -0.09 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.49 -0.26 -0.09 34 35 36 A A A Frequencies -- 3173.2064 3187.6908 3197.0593 Red. masses -- 1.0859 1.0965 1.0986 Frc consts -- 6.4421 6.5644 6.6160 IR Inten -- 7.3286 58.2535 23.5385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.05 0.01 0.00 0.05 0.01 0.00 -0.04 0.00 4 6 0.00 -0.05 -0.01 0.00 0.05 0.01 0.00 0.04 0.00 5 6 0.03 -0.02 -0.01 -0.04 0.01 0.01 0.05 -0.02 -0.01 6 6 0.03 0.02 0.01 0.04 0.01 0.01 0.05 0.02 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 1 -0.03 0.02 0.01 0.02 -0.01 -0.01 0.02 -0.01 -0.01 10 1 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 11 1 0.00 0.57 0.06 0.00 -0.56 -0.06 0.00 -0.40 -0.05 12 1 0.00 -0.57 -0.06 0.00 -0.56 -0.06 0.00 0.40 0.05 13 1 -0.35 -0.19 -0.06 -0.38 -0.19 -0.07 -0.50 -0.27 -0.09 14 1 -0.35 0.19 0.06 0.38 -0.19 -0.07 -0.50 0.27 0.09 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 357.03710 358.00144 674.92194 X 1.00000 -0.00001 0.00000 Y 0.00001 1.00000 0.00110 Z 0.00000 -0.00110 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24259 0.24194 0.12833 Rotational constants (GHZ): 5.05477 5.04116 2.67400 Zero-point vibrational energy 322399.0 (Joules/Mol) 77.05522 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 272.20 433.07 691.95 747.26 823.82 (Kelvin) 970.81 1101.03 1124.66 1235.58 1349.90 1397.38 1399.31 1423.35 1456.92 1515.66 1551.07 1701.47 1728.25 1745.90 1842.96 1970.89 1984.65 2040.95 2094.95 2156.80 2173.40 2387.60 2480.87 4287.36 4303.41 4425.15 4425.61 4555.34 4565.53 4586.37 4599.85 Zero-point correction= 0.122795 (Hartree/Particle) Thermal correction to Energy= 0.127974 Thermal correction to Enthalpy= 0.128918 Thermal correction to Gibbs Free Energy= 0.094537 Sum of electronic and zero-point Energies= -233.296117 Sum of electronic and thermal Energies= -233.290938 Sum of electronic and thermal Enthalpies= -233.289994 Sum of electronic and thermal Free Energies= -233.324375 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.305 19.965 72.360 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.959 Vibrational 78.527 14.003 7.346 Vibration 1 0.633 1.855 2.236 Vibration 2 0.693 1.672 1.411 Vibration 3 0.837 1.292 0.708 Vibration 4 0.874 1.207 0.611 Vibration 5 0.929 1.091 0.499 Q Log10(Q) Ln(Q) Total Bot 0.328042D-43 -43.484070 -100.125772 Total V=0 0.994785D+13 12.997729 29.928377 Vib (Bot) 0.110805D-55 -55.955442 -128.842167 Vib (Bot) 1 0.105820D+01 0.024566 0.056566 Vib (Bot) 2 0.631470D+00 -0.199647 -0.459704 Vib (Bot) 3 0.347478D+00 -0.459073 -1.057055 Vib (Bot) 4 0.310962D+00 -0.507292 -1.168084 Vib (Bot) 5 0.268105D+00 -0.571695 -1.316377 Vib (V=0) 0.336014D+01 0.526357 1.211982 Vib (V=0) 1 0.167038D+01 0.222814 0.513049 Vib (V=0) 2 0.130545D+01 0.115761 0.266550 Vib (V=0) 3 0.110888D+01 0.044886 0.103355 Vib (V=0) 4 0.108881D+01 0.036952 0.085086 Vib (V=0) 5 0.106734D+01 0.028305 0.065174 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105141D+06 5.021772 11.563058 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018597 -0.000010541 -0.000007307 2 6 -0.000018573 0.000010568 0.000007383 3 6 0.000016972 0.000000103 -0.000000789 4 6 0.000016892 -0.000000025 0.000000712 5 6 -0.000008007 0.000016827 0.000000963 6 6 -0.000007884 -0.000016850 -0.000001020 7 1 0.000001341 -0.000002052 -0.000004282 8 1 0.000001367 0.000002015 0.000004282 9 1 0.000005649 0.000000659 0.000000997 10 1 0.000005622 -0.000000673 -0.000001013 11 1 0.000001315 0.000000247 0.000003176 12 1 0.000001300 -0.000000274 -0.000003146 13 1 0.000001274 0.000001997 0.000001842 14 1 0.000001328 -0.000002002 -0.000001796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018597 RMS 0.000007634 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012577 RMS 0.000003271 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00257 0.00706 0.01187 0.01705 0.01804 Eigenvalues --- 0.02548 0.02637 0.03804 0.04123 0.04525 Eigenvalues --- 0.05234 0.07532 0.08053 0.09378 0.10157 Eigenvalues --- 0.11041 0.11483 0.12465 0.12501 0.18103 Eigenvalues --- 0.18336 0.20184 0.25969 0.27280 0.28426 Eigenvalues --- 0.31774 0.31910 0.32924 0.33641 0.33921 Eigenvalues --- 0.35731 0.35764 0.35865 0.35911 0.56511 Eigenvalues --- 0.57605 Angle between quadratic step and forces= 76.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018803 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90955 0.00000 0.00000 0.00001 0.00001 2.90955 R2 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R3 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R4 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R5 2.85774 0.00001 0.00000 0.00005 0.00005 2.85779 R6 2.08559 -0.00001 0.00000 -0.00002 -0.00002 2.08557 R7 2.07184 0.00000 0.00000 -0.00001 -0.00001 2.07183 R8 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R9 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R10 2.53854 -0.00001 0.00000 -0.00003 -0.00003 2.53851 R11 2.05581 0.00000 0.00000 0.00000 0.00000 2.05581 R12 2.77261 0.00001 0.00000 0.00003 0.00003 2.77264 R13 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 R14 2.05557 0.00000 0.00000 0.00000 0.00000 2.05557 A1 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A2 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A3 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A4 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A5 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A6 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A7 1.95311 0.00000 0.00000 0.00006 0.00006 1.95317 A8 1.91169 0.00000 0.00000 0.00005 0.00005 1.91174 A9 1.91890 0.00000 0.00000 -0.00001 -0.00001 1.91889 A10 1.89250 0.00000 0.00000 -0.00004 -0.00004 1.89247 A11 1.93495 0.00000 0.00000 -0.00006 -0.00006 1.93489 A12 1.84952 0.00000 0.00000 -0.00001 -0.00001 1.84951 A13 2.10146 0.00000 0.00000 0.00004 0.00004 2.10151 A14 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A15 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A16 2.10146 0.00000 0.00000 0.00005 0.00005 2.10151 A17 2.07114 0.00000 0.00000 -0.00003 -0.00003 2.07111 A18 2.10850 0.00000 0.00000 -0.00001 -0.00001 2.10848 A19 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A20 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A21 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 A22 2.10688 0.00000 0.00000 0.00001 0.00001 2.10689 A23 2.10707 0.00000 0.00000 0.00002 0.00002 2.10709 A24 2.06906 0.00000 0.00000 -0.00003 -0.00003 2.06903 D1 -0.73683 0.00000 0.00000 0.00034 0.00034 -0.73648 D2 1.36246 0.00000 0.00000 0.00037 0.00037 1.36283 D3 -2.89512 0.00000 0.00000 0.00039 0.00039 -2.89474 D4 1.36246 0.00000 0.00000 0.00037 0.00037 1.36283 D5 -2.82143 0.00000 0.00000 0.00040 0.00040 -2.82103 D6 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D7 -2.89512 0.00000 0.00000 0.00038 0.00038 -2.89474 D8 -0.79583 0.00000 0.00000 0.00041 0.00041 -0.79542 D9 1.22976 0.00000 0.00000 0.00043 0.00043 1.23019 D10 0.52510 0.00000 0.00000 -0.00023 -0.00023 0.52487 D11 -2.68532 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D12 -1.58536 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D13 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D14 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D15 -0.53607 0.00000 0.00000 -0.00025 -0.00025 -0.53632 D16 0.52510 0.00000 0.00000 -0.00023 -0.00023 0.52487 D17 -2.68531 0.00000 0.00000 -0.00023 -0.00023 -2.68555 D18 -1.58535 0.00000 0.00000 -0.00030 -0.00030 -1.58566 D19 1.48742 0.00000 0.00000 -0.00031 -0.00031 1.48711 D20 2.67434 0.00000 0.00000 -0.00024 -0.00024 2.67410 D21 -0.53607 0.00000 0.00000 -0.00025 -0.00025 -0.53632 D22 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D23 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D24 -3.10504 0.00000 0.00000 0.00000 0.00000 -3.10504 D25 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D26 -0.03376 0.00000 0.00000 -0.00001 -0.00001 -0.03376 D27 3.08729 0.00000 0.00000 0.00000 0.00000 3.08729 D28 -3.10505 0.00000 0.00000 0.00000 0.00000 -3.10504 D29 0.01600 0.00000 0.00000 0.00000 0.00000 0.01601 D30 -0.24079 0.00000 0.00000 0.00014 0.00014 -0.24065 D31 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D32 2.92091 0.00000 0.00000 0.00014 0.00014 2.92104 D33 -0.20058 0.00000 0.00000 0.00013 0.00013 -0.20045 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-4.746066D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5397 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5123 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1036 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5123 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1036 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3433 -DE/DX = 0.0 ! ! R9 R(3,12) 1.0879 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3433 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0879 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4672 -DE/DX = 0.0 ! ! R13 R(5,14) 1.0878 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.9048 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.5317 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.9451 -DE/DX = 0.0 ! ! A4 A(3,1,8) 108.4323 -DE/DX = 0.0 ! ! A5 A(3,1,10) 110.8645 -DE/DX = 0.0 ! ! A6 A(8,1,10) 105.9696 -DE/DX = 0.0 ! ! A7 A(1,2,4) 111.9048 -DE/DX = 0.0 ! ! A8 A(1,2,7) 109.5316 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.9451 -DE/DX = 0.0 ! ! A10 A(4,2,7) 108.4323 -DE/DX = 0.0 ! ! A11 A(4,2,9) 110.8646 -DE/DX = 0.0 ! ! A12 A(7,2,9) 105.9697 -DE/DX = 0.0 ! ! A13 A(1,3,5) 120.4049 -DE/DX = 0.0 ! ! A14 A(1,3,12) 118.6676 -DE/DX = 0.0 ! ! A15 A(5,3,12) 120.8079 -DE/DX = 0.0 ! ! A16 A(2,4,6) 120.4049 -DE/DX = 0.0 ! ! A17 A(2,4,11) 118.6676 -DE/DX = 0.0 ! ! A18 A(6,4,11) 120.8079 -DE/DX = 0.0 ! ! A19 A(3,5,6) 120.715 -DE/DX = 0.0 ! ! A20 A(3,5,14) 120.7261 -DE/DX = 0.0 ! ! A21 A(6,5,14) 118.5487 -DE/DX = 0.0 ! ! A22 A(4,6,5) 120.7151 -DE/DX = 0.0 ! ! A23 A(4,6,13) 120.7261 -DE/DX = 0.0 ! ! A24 A(5,6,13) 118.5487 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -42.2171 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) 78.0634 -DE/DX = 0.0 ! ! D3 D(3,1,2,9) -165.8784 -DE/DX = 0.0 ! ! D4 D(8,1,2,4) 78.0634 -DE/DX = 0.0 ! ! D5 D(8,1,2,7) -161.6561 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) -45.5979 -DE/DX = 0.0 ! ! D7 D(10,1,2,4) -165.8784 -DE/DX = 0.0 ! ! D8 D(10,1,2,7) -45.5979 -DE/DX = 0.0 ! ! D9 D(10,1,2,9) 70.4603 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) 30.0857 -DE/DX = 0.0 ! ! D11 D(2,1,3,12) -153.8573 -DE/DX = 0.0 ! ! D12 D(8,1,3,5) -90.8342 -DE/DX = 0.0 ! ! D13 D(8,1,3,12) 85.2227 -DE/DX = 0.0 ! ! D14 D(10,1,3,5) 153.2283 -DE/DX = 0.0 ! ! D15 D(10,1,3,12) -30.7147 -DE/DX = 0.0 ! ! D16 D(1,2,4,6) 30.0858 -DE/DX = 0.0 ! ! D17 D(1,2,4,11) -153.8572 -DE/DX = 0.0 ! ! D18 D(7,2,4,6) -90.8341 -DE/DX = 0.0 ! ! D19 D(7,2,4,11) 85.2229 -DE/DX = 0.0 ! ! D20 D(9,2,4,6) 153.2284 -DE/DX = 0.0 ! ! D21 D(9,2,4,11) -30.7146 -DE/DX = 0.0 ! ! D22 D(1,3,5,6) -1.9341 -DE/DX = 0.0 ! ! D23 D(1,3,5,14) 176.8887 -DE/DX = 0.0 ! ! D24 D(12,3,5,6) -177.9059 -DE/DX = 0.0 ! ! D25 D(12,3,5,14) 0.917 -DE/DX = 0.0 ! ! D26 D(2,4,6,5) -1.9341 -DE/DX = 0.0 ! ! D27 D(2,4,6,13) 176.8888 -DE/DX = 0.0 ! ! D28 D(11,4,6,5) -177.906 -DE/DX = 0.0 ! ! D29 D(11,4,6,13) 0.917 -DE/DX = 0.0 ! ! D30 D(3,5,6,4) -13.7963 -DE/DX = 0.0 ! ! D31 D(3,5,6,13) 167.3556 -DE/DX = 0.0 ! ! D32 D(14,5,6,4) 167.3557 -DE/DX = 0.0 ! ! D33 D(14,5,6,13) -11.4925 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RB3LYP|6-31G(d)|C6H8|KZ1015|14-Dec -2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq||Title Card Required||0,1|C,-1.2026875326,0.7374111159,-0.2252 595735|C,-1.2042317145,-0.7348749526,0.2252322775|C,0.1069614376,1.423 3621182,0.0928545722|C,0.103974647,-1.4235726526,-0.0928835147|C,1.252 7584269,0.7226221263,0.1186998537|C,1.2512392692,-0.7252381776,-0.1187 298405|H,-1.3700819996,-0.7870891939,1.3150986074|H,-1.3684300942,0.78 99742182,-1.3151255203|H,-2.0466344755,-1.2655697937,-0.2338423873|H,- 2.0439738788,1.269872161,0.2338172061|H,0.1048772372,-2.5021171314,-0. 2351496547|H,0.1101275067,2.5019025765,0.2351192056|H,2.2014165149,-1. 2237479311,-0.2972614962|H,2.2039796556,1.219137517,0.2972292648||Vers 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KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 2 minutes 8.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 11:28:19 2017.