Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7032. 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 25-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\hfanti2_try2.chk Default route: MaxDisk=10GB ------------------------------------- # opt freq hf/3-21g geom=connectivity ------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.6781 0.78301 -2.0496 H -5.21123 1.71074 -2.05041 C -3.1381 0.78295 -2.0495 H -2.78147 -0.22164 -2.14183 H -2.78136 1.36519 -2.87329 C -2.62483 1.39074 -0.73089 H -2.98157 0.80849 0.0929 H -2.98146 2.39532 -0.63857 C -1.08483 1.39067 -0.73079 H -0.55171 0.46295 -0.72999 C -0.40254 2.56159 -0.73173 H -0.93014 3.49247 -0.73253 H 0.66744 2.55519 -0.73165 C -5.35343 -0.39194 -2.04867 H -4.8203 -1.31967 -2.04786 H -6.42343 -0.3919 -2.04874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,14) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,14) 119.8865 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,6) 109.4713 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(3,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,10) 119.8865 estimate D2E/DX2 ! ! A17 A(6,9,11) 120.2269 estimate D2E/DX2 ! ! A18 A(10,9,11) 119.8865 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.2269 estimate D2E/DX2 ! ! A20 A(9,11,13) 119.8865 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(1,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(1,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -174.7 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -54.7 estimate D2E/DX2 ! ! D3 D(2,1,3,6) 65.3 estimate D2E/DX2 ! ! D4 D(14,1,3,4) 5.3 estimate D2E/DX2 ! ! D5 D(14,1,3,5) 125.3 estimate D2E/DX2 ! ! D6 D(14,1,3,6) -114.7 estimate D2E/DX2 ! ! D7 D(2,1,14,15) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,14,16) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,14,15) 0.0 estimate D2E/DX2 ! ! D10 D(3,1,14,16) -180.0 estimate D2E/DX2 ! ! D11 D(1,3,6,7) 60.0 estimate D2E/DX2 ! ! D12 D(1,3,6,8) -60.0 estimate D2E/DX2 ! ! D13 D(1,3,6,9) 180.0 estimate D2E/DX2 ! ! D14 D(4,3,6,7) -60.0 estimate D2E/DX2 ! ! D15 D(4,3,6,8) -180.0 estimate D2E/DX2 ! ! D16 D(4,3,6,9) 60.0 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 180.0 estimate D2E/DX2 ! ! D18 D(5,3,6,8) 60.0 estimate D2E/DX2 ! ! D19 D(5,3,6,9) -60.0 estimate D2E/DX2 ! ! D20 D(3,6,9,10) -65.3 estimate D2E/DX2 ! ! D21 D(3,6,9,11) 114.7 estimate D2E/DX2 ! ! D22 D(7,6,9,10) 54.7 estimate D2E/DX2 ! ! D23 D(7,6,9,11) -125.3 estimate D2E/DX2 ! ! D24 D(8,6,9,10) 174.7 estimate D2E/DX2 ! ! D25 D(8,6,9,11) -5.3 estimate D2E/DX2 ! ! D26 D(6,9,11,12) 0.0 estimate D2E/DX2 ! ! D27 D(6,9,11,13) 180.0 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 180.0 estimate D2E/DX2 ! ! D29 D(10,9,11,13) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.678104 0.783010 -2.049603 2 1 0 -5.211230 1.710736 -2.050410 3 6 0 -3.138104 0.782947 -2.049505 4 1 0 -2.781473 -0.221637 -2.141829 5 1 0 -2.781361 1.365192 -2.873292 6 6 0 -2.624831 1.390738 -0.730891 7 1 0 -2.981574 0.808492 0.092895 8 1 0 -2.981462 2.395322 -0.638567 9 6 0 -1.084831 1.390675 -0.730793 10 1 0 -0.551705 0.462948 -0.729986 11 6 0 -0.402540 2.561591 -0.731725 12 1 0 -0.930144 3.492468 -0.732535 13 1 0 0.667441 2.555190 -0.731652 14 6 0 -5.353427 -0.391939 -2.048667 15 1 0 -4.820301 -1.319666 -2.047860 16 1 0 -6.423427 -0.391896 -2.048735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.271265 0.000000 4 H 2.148263 3.105824 1.070000 0.000000 5 H 2.148263 2.588590 1.070000 1.747303 0.000000 6 C 2.514809 2.921128 1.540000 2.148263 2.148263 7 H 2.732977 3.221672 2.148263 2.468846 3.024610 8 H 2.732977 2.726504 2.148263 3.024611 2.468846 9 C 3.875581 4.344076 2.514809 2.732978 2.732977 10 H 4.344076 5.001167 2.921128 2.726504 3.221672 11 C 4.814624 5.058299 3.519010 3.923529 3.417085 12 H 4.808642 4.820691 3.735104 4.382706 3.540501 13 H 5.783811 6.083667 4.399972 4.646975 4.230479 14 C 1.355200 2.107479 2.507591 2.579269 3.222272 15 H 2.107479 3.055514 2.692725 2.317610 3.470890 16 H 2.103938 2.427032 3.489068 3.647119 4.126971 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.271265 2.588590 3.105825 1.070000 0.000000 11 C 2.511867 3.225643 2.585956 1.355200 2.103938 12 H 2.699859 3.477561 2.328190 2.107479 3.053066 13 H 3.492135 4.128698 3.653590 2.103938 2.421527 14 C 3.515637 3.413650 3.922171 4.809929 5.052354 15 H 3.728375 3.534516 4.378192 4.799411 4.809929 16 H 4.398161 4.227749 4.648040 5.780582 6.078402 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.852234 0.000000 14 C 5.913456 6.032102 6.831614 0.000000 15 H 6.026025 6.326139 6.845599 1.070000 0.000000 16 H 6.834375 6.855423 7.791048 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.864049 0.512194 -0.149433 2 1 0 -1.938138 1.578747 -0.106132 3 6 0 -0.529052 -0.149072 -0.539444 4 1 0 -0.665352 -1.207284 -0.620128 5 1 0 -0.199208 0.240775 -1.479722 6 6 0 0.527388 0.151608 0.539966 7 1 0 0.197544 -0.238239 1.480244 8 1 0 0.663688 1.209820 0.620650 9 6 0 1.862386 -0.509658 0.149955 10 1 0 1.936475 -1.576211 0.106654 11 6 0 2.943668 0.254626 -0.138602 12 1 0 2.875684 1.321654 -0.097010 13 1 0 3.868556 -0.210557 -0.408950 14 6 0 -2.940978 -0.258724 0.137757 15 1 0 -2.866888 -1.325277 0.094456 16 1 0 -3.868541 0.200727 0.408739 --------------------------------------------------------------------- Rotational constants (GHZ): 15.0321839 1.3783754 1.3541172 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2878828774 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722460. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.684412046 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17799 -11.17775 -11.16572 -11.16550 -11.16076 Alpha occ. eigenvalues -- -11.16067 -1.09400 -1.04176 -0.96949 -0.85920 Alpha occ. eigenvalues -- -0.76668 -0.75528 -0.65978 -0.63353 -0.60911 Alpha occ. eigenvalues -- -0.56004 -0.55776 -0.52937 -0.51010 -0.49011 Alpha occ. eigenvalues -- -0.45756 -0.36229 -0.34509 Alpha virt. eigenvalues -- 0.17786 0.18745 0.28332 0.28911 0.30409 Alpha virt. eigenvalues -- 0.32120 0.33391 0.34554 0.37271 0.37697 Alpha virt. eigenvalues -- 0.38730 0.38818 0.43490 0.49956 0.51795 Alpha virt. eigenvalues -- 0.57575 0.58738 0.86097 0.91729 0.93735 Alpha virt. eigenvalues -- 0.94690 0.98527 0.99266 1.00170 1.02480 Alpha virt. eigenvalues -- 1.09042 1.09625 1.10160 1.10326 1.11869 Alpha virt. eigenvalues -- 1.19198 1.23085 1.26565 1.30643 1.33025 Alpha virt. eigenvalues -- 1.36928 1.38368 1.39412 1.39880 1.40544 Alpha virt. eigenvalues -- 1.43004 1.46916 1.62182 1.66372 1.74160 Alpha virt. eigenvalues -- 1.77304 1.79442 1.98823 2.15425 2.22358 Alpha virt. eigenvalues -- 2.51190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286484 0.397305 0.281102 -0.045916 -0.044396 -0.087686 2 H 0.397305 0.446059 -0.031776 0.001689 -0.000187 -0.000119 3 C 0.281102 -0.031776 5.463414 0.393749 0.382711 0.224695 4 H -0.045916 0.001689 0.393749 0.490802 -0.021444 -0.045602 5 H -0.044396 -0.000187 0.382711 -0.021444 0.494260 -0.048215 6 C -0.087686 -0.000119 0.224695 -0.045602 -0.048215 5.463083 7 H 0.000785 0.000208 -0.048204 -0.000956 0.003378 0.382761 8 H -0.000381 0.001059 -0.045557 0.002967 -0.000953 0.393596 9 C 0.004941 -0.000029 -0.087605 -0.000367 0.000777 0.280829 10 H -0.000029 0.000000 -0.000132 0.001065 0.000208 -0.031838 11 C -0.000073 0.000002 0.001320 0.000160 0.001017 -0.084416 12 H -0.000003 0.000000 0.000097 0.000002 0.000072 -0.002036 13 H 0.000001 0.000000 -0.000080 0.000000 -0.000010 0.002682 14 C 0.534700 -0.038357 -0.085669 0.000946 0.001179 0.001352 15 H -0.053141 0.001951 -0.002129 0.002095 0.000084 0.000104 16 H -0.051587 -0.001253 0.002722 0.000093 -0.000059 -0.000081 7 8 9 10 11 12 1 C 0.000785 -0.000381 0.004941 -0.000029 -0.000073 -0.000003 2 H 0.000208 0.001059 -0.000029 0.000000 0.000002 0.000000 3 C -0.048204 -0.045557 -0.087605 -0.000132 0.001320 0.000097 4 H -0.000956 0.002967 -0.000367 0.001065 0.000160 0.000002 5 H 0.003378 -0.000953 0.000777 0.000208 0.001017 0.000072 6 C 0.382761 0.393596 0.280829 -0.031838 -0.084416 -0.002036 7 H 0.494043 -0.021436 -0.044367 -0.000194 0.001155 0.000079 8 H -0.021436 0.490883 -0.045910 0.001700 0.000956 0.002097 9 C -0.044367 -0.045910 5.285643 0.397336 0.534910 -0.053132 10 H -0.000194 0.001700 0.397336 0.447137 -0.039040 0.001980 11 C 0.001155 0.000956 0.534910 -0.039040 5.213278 0.399530 12 H 0.000079 0.002097 -0.053132 0.001980 0.399530 0.463207 13 H -0.000058 0.000089 -0.051585 -0.001272 0.393514 -0.019041 14 C 0.001034 0.000161 -0.000074 0.000002 0.000000 0.000000 15 H 0.000073 0.000002 -0.000003 0.000000 0.000000 0.000000 16 H -0.000010 0.000000 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000001 0.534700 -0.053141 -0.051587 2 H 0.000000 -0.038357 0.001951 -0.001253 3 C -0.000080 -0.085669 -0.002129 0.002722 4 H 0.000000 0.000946 0.002095 0.000093 5 H -0.000010 0.001179 0.000084 -0.000059 6 C 0.002682 0.001352 0.000104 -0.000081 7 H -0.000058 0.001034 0.000073 -0.000010 8 H 0.000089 0.000161 0.000002 0.000000 9 C -0.051585 -0.000074 -0.000003 0.000001 10 H -0.001272 0.000002 0.000000 0.000000 11 C 0.393514 0.000000 0.000000 0.000000 12 H -0.019041 0.000000 0.000000 0.000000 13 H 0.465895 0.000000 0.000000 0.000000 14 C 0.000000 5.213374 0.399779 0.393364 15 H 0.000000 0.399779 0.462883 -0.019052 16 H 0.000000 0.393364 -0.019052 0.466134 Mulliken charges: 1 1 C -0.222107 2 H 0.223447 3 C -0.448659 4 H 0.220715 5 H 0.231578 6 C -0.449110 7 H 0.231710 8 H 0.220726 9 C -0.221365 10 H 0.223077 11 C -0.422313 12 H 0.207146 13 H 0.209865 14 C -0.421790 15 H 0.207352 16 H 0.209728 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001339 3 C 0.003635 6 C 0.003326 9 C 0.001712 11 C -0.005302 14 C -0.004710 Electronic spatial extent (au): = 905.4896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0036 Y= 0.0010 Z= 0.0001 Tot= 0.0037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.4979 YY= -35.7201 ZZ= -42.2985 XY= -0.2310 XZ= -1.5861 YZ= -0.0412 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3257 YY= 3.4520 ZZ= -3.1263 XY= -0.2310 XZ= -1.5861 YZ= -0.0412 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0366 YYY= 0.0162 ZZZ= 0.0042 XYY= -0.0160 XXY= -0.0224 XXZ= -0.0111 XZZ= -0.0042 YZZ= 0.0022 YYZ= -0.0060 XYZ= 0.0047 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1019.8042 YYYY= -95.7861 ZZZZ= -87.8211 XXXY= -7.4316 XXXZ= -35.1306 YYYX= 0.3685 YYYZ= 0.5378 ZZZX= -0.8398 ZZZY= -1.2210 XXYY= -181.4661 XXZZ= -217.3482 YYZZ= -34.1200 XXYZ= 2.5412 YYXZ= -0.3681 ZZXY= 0.1717 N-N= 2.122878828774D+02 E-N=-9.626427186761D+02 KE= 2.311171834201D+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 -0.003891186 -0.058182699 -0.004978298 2 1 0.001917002 0.004443835 0.000251702 3 6 -0.030209470 0.011448179 0.010657948 4 1 0.002403862 -0.008537657 -0.003087202 5 1 0.005872896 0.004923128 -0.007515812 6 6 0.030524443 -0.010939874 -0.010681912 7 1 -0.005806002 -0.004919272 0.007518817 8 1 -0.002421238 0.008597750 0.003089794 9 6 0.005024926 0.057421105 0.004993260 10 1 -0.002230110 -0.004783331 -0.000252607 11 6 -0.020203235 -0.050145756 -0.000751448 12 1 0.002869734 0.003758370 0.000544884 13 1 0.002281971 0.005414821 -0.000612356 14 6 0.019022523 0.050692887 0.000756814 15 1 -0.002856449 -0.003693198 -0.000544002 16 1 -0.002299665 -0.005498289 0.000610419 ------------------------------------------------------------------- Cartesian Forces: Max 0.058182699 RMS 0.017984355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042978310 RMS 0.009038680 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.43342840D-02 EMin= 2.36824063D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03328784 RMS(Int)= 0.00093274 Iteration 2 RMS(Cart)= 0.00137235 RMS(Int)= 0.00013707 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00013707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00290 0.00000 0.00749 0.00749 2.02950 R2 2.91018 -0.01189 0.00000 -0.03970 -0.03970 2.87047 R3 2.56096 -0.04289 0.00000 -0.07747 -0.07747 2.48349 R4 2.02201 0.00908 0.00000 0.02349 0.02349 2.04550 R5 2.02201 0.01042 0.00000 0.02696 0.02696 2.04897 R6 2.91018 0.00838 0.00000 0.02798 0.02798 2.93815 R7 2.02201 0.01040 0.00000 0.02690 0.02690 2.04891 R8 2.02201 0.00915 0.00000 0.02365 0.02365 2.04566 R9 2.91018 -0.01226 0.00000 -0.04092 -0.04092 2.86926 R10 2.02201 0.00304 0.00000 0.00785 0.00785 2.02986 R11 2.56096 -0.04298 0.00000 -0.07763 -0.07763 2.48333 R12 2.02201 0.00185 0.00000 0.00480 0.00480 2.02680 R13 2.02201 0.00225 0.00000 0.00582 0.00582 2.02783 R14 2.02201 0.00178 0.00000 0.00460 0.00460 2.02661 R15 2.02201 0.00230 0.00000 0.00595 0.00595 2.02795 A1 2.09241 -0.01182 0.00000 -0.05619 -0.05628 2.03613 A2 2.09836 -0.00398 0.00000 -0.01124 -0.01133 2.08702 A3 2.09241 0.01580 0.00000 0.06743 0.06734 2.15975 A4 1.91063 -0.00353 0.00000 -0.01629 -0.01653 1.89410 A5 1.91063 -0.00037 0.00000 0.00769 0.00773 1.91837 A6 1.91063 0.00745 0.00000 0.03715 0.03702 1.94765 A7 1.91063 0.00003 0.00000 -0.01744 -0.01750 1.89314 A8 1.91063 -0.00007 0.00000 0.00636 0.00635 1.91698 A9 1.91063 -0.00350 0.00000 -0.01748 -0.01771 1.89293 A10 1.91063 -0.00347 0.00000 -0.01730 -0.01751 1.89312 A11 1.91063 -0.00007 0.00000 0.00654 0.00652 1.91716 A12 1.91063 0.00743 0.00000 0.03702 0.03688 1.94752 A13 1.91063 0.00003 0.00000 -0.01730 -0.01736 1.89327 A14 1.91063 -0.00042 0.00000 0.00717 0.00722 1.91786 A15 1.91063 -0.00351 0.00000 -0.01614 -0.01639 1.89425 A16 2.09241 -0.01160 0.00000 -0.05591 -0.05599 2.03642 A17 2.09836 0.01447 0.00000 0.06175 0.06166 2.16001 A18 2.09241 -0.00287 0.00000 -0.00584 -0.00594 2.08648 A19 2.09836 0.00220 0.00000 0.01264 0.01264 2.11100 A20 2.09241 0.00439 0.00000 0.02516 0.02516 2.11758 A21 2.09241 -0.00659 0.00000 -0.03781 -0.03781 2.05461 A22 2.09836 0.00211 0.00000 0.01212 0.01212 2.11047 A23 2.09241 0.00450 0.00000 0.02583 0.02583 2.11824 A24 2.09241 -0.00662 0.00000 -0.03795 -0.03795 2.05447 D1 -3.04909 0.00130 0.00000 0.00784 0.00788 -3.04121 D2 -0.95469 -0.00106 0.00000 -0.01878 -0.01878 -0.97348 D3 1.13970 -0.00101 0.00000 -0.01273 -0.01240 1.12730 D4 0.09250 0.00198 0.00000 0.03353 0.03333 0.12583 D5 2.18690 -0.00038 0.00000 0.00691 0.00666 2.19356 D6 -2.00189 -0.00033 0.00000 0.01296 0.01304 -1.98885 D7 3.14159 -0.00014 0.00000 0.00128 0.00146 -3.14013 D8 0.00000 -0.00019 0.00000 -0.00002 0.00016 0.00016 D9 0.00000 -0.00082 0.00000 -0.02450 -0.02468 -0.02468 D10 -3.14159 -0.00087 0.00000 -0.02580 -0.02598 3.11561 D11 1.04720 -0.00193 0.00000 -0.02118 -0.02096 1.02624 D12 -1.04720 0.00019 0.00000 0.00660 0.00682 -1.04037 D13 3.14159 -0.00002 0.00000 -0.00032 -0.00032 3.14128 D14 -1.04720 -0.00213 0.00000 -0.02788 -0.02788 -1.07508 D15 -3.14159 -0.00001 0.00000 -0.00010 -0.00010 3.14149 D16 1.04720 -0.00022 0.00000 -0.00702 -0.00724 1.03996 D17 3.14159 0.00002 0.00000 0.00028 0.00028 -3.14131 D18 1.04720 0.00215 0.00000 0.02806 0.02806 1.07526 D19 -1.04720 0.00194 0.00000 0.02114 0.02092 -1.02628 D20 -1.13970 0.00102 0.00000 0.01313 0.01279 -1.12691 D21 2.00189 0.00034 0.00000 -0.01246 -0.01251 1.98938 D22 0.95469 0.00106 0.00000 0.01900 0.01898 0.97367 D23 -2.18690 0.00039 0.00000 -0.00658 -0.00632 -2.19322 D24 3.04909 -0.00130 0.00000 -0.00767 -0.00773 3.04136 D25 -0.09250 -0.00198 0.00000 -0.03325 -0.03303 -0.12554 D26 0.00000 0.00082 0.00000 0.02442 0.02462 0.02462 D27 3.14159 0.00087 0.00000 0.02574 0.02595 -3.11565 D28 3.14159 0.00014 0.00000 -0.00116 -0.00136 3.14023 D29 0.00000 0.00019 0.00000 0.00016 -0.00004 -0.00004 Item Value Threshold Converged? Maximum Force 0.042978 0.000450 NO RMS Force 0.009039 0.000300 NO Maximum Displacement 0.104950 0.001800 NO RMS Displacement 0.032939 0.001200 NO Predicted change in Energy=-7.537602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.668943 0.728629 -2.062619 2 1 0 -5.180667 1.672805 -2.054067 3 6 0 -3.150749 0.776039 -2.049667 4 1 0 -2.774220 -0.232439 -2.163053 5 1 0 -2.792747 1.371928 -2.881763 6 6 0 -2.608902 1.396325 -0.730931 7 1 0 -2.966559 0.800413 0.101257 8 1 0 -2.985285 2.404936 -0.617423 9 6 0 -1.091336 1.443224 -0.717987 10 1 0 -0.579553 0.498867 -0.726797 11 6 0 -0.395078 2.557715 -0.724694 12 1 0 -0.882834 3.512899 -0.717431 13 1 0 0.677836 2.545220 -0.738797 14 6 0 -5.364602 -0.386332 -2.055459 15 1 0 -4.875838 -1.340888 -2.062381 16 1 0 -6.437598 -0.375169 -2.041342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073966 0.000000 3 C 1.518989 2.219184 0.000000 4 H 2.126903 3.071290 1.082432 0.000000 5 H 2.145912 2.545146 1.084266 1.758091 0.000000 6 C 2.542239 2.905358 1.554805 2.175127 2.158813 7 H 2.754201 3.210726 2.158934 2.496173 3.042244 8 H 2.780881 2.723906 2.175318 3.064192 2.496280 9 C 3.888181 4.308183 2.541591 2.779957 2.753509 10 H 4.308169 4.930520 2.904799 2.722903 3.210038 11 C 4.837512 5.045013 3.538876 3.938801 3.436256 12 H 4.888385 4.862500 3.795879 4.437874 3.593864 13 H 5.800047 6.067379 4.416610 4.654093 4.244274 14 C 1.314204 2.067337 2.500457 2.597179 3.223149 15 H 2.079834 3.029082 2.730838 2.378149 3.517105 16 H 2.084937 2.402964 3.482632 3.668177 4.128388 6 7 8 9 10 6 C 0.000000 7 H 1.084236 0.000000 8 H 1.082517 1.758222 0.000000 9 C 1.518345 2.144954 2.126510 0.000000 10 H 2.218942 2.544485 3.071255 1.074155 0.000000 11 C 2.499977 3.222239 2.596925 1.314120 2.067097 12 H 2.731186 3.517065 2.378630 2.080152 3.029267 13 H 3.481762 4.126943 3.667815 2.084418 2.401818 14 C 3.539226 3.436626 3.939578 4.837034 5.044364 15 H 3.795273 3.593306 4.437713 4.886832 4.860715 16 H 4.417497 4.245095 4.655641 5.800028 6.067013 11 12 13 14 15 11 C 0.000000 12 H 1.072538 0.000000 13 H 1.073079 1.836451 0.000000 14 C 5.927438 6.089381 6.843876 0.000000 15 H 6.088163 6.427459 6.906302 1.072434 0.000000 16 H 6.844517 6.908344 7.800941 1.073147 1.836341 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.880450 0.467091 -0.161891 2 1 0 -1.920781 1.539931 -0.133797 3 6 0 -0.545164 -0.155344 -0.531908 4 1 0 -0.677466 -1.226045 -0.619967 5 1 0 -0.210940 0.229314 -1.488969 6 6 0 0.545461 0.155763 0.531655 7 1 0 0.211550 -0.229068 1.488721 8 1 0 0.677979 1.226518 0.619779 9 6 0 1.879987 -0.466857 0.161844 10 1 0 1.920222 -1.539884 0.133508 11 6 0 2.951220 0.230102 -0.144127 12 1 0 2.935902 1.302351 -0.124476 13 1 0 3.869062 -0.250965 -0.422767 14 6 0 -2.951241 -0.230557 0.144419 15 1 0 -2.934694 -1.302684 0.124776 16 1 0 -3.869713 0.249349 0.423245 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7347082 1.3637336 1.3455530 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9588732038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\hfanti2_try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999943 0.010591 -0.000757 0.000926 Ang= 1.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722318. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692017227 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006503497 0.000516664 0.001407282 2 1 0.000619354 0.002499907 -0.000067653 3 6 -0.006705558 0.002581342 0.001231407 4 1 0.002949228 -0.000313615 -0.000247429 5 1 0.000804205 -0.000343684 -0.000618936 6 6 0.006436356 -0.002580317 -0.001205184 7 1 -0.000892656 0.000337954 0.000620287 8 1 -0.002945649 0.000249763 0.000239104 9 6 -0.006190003 -0.000632522 -0.001418584 10 1 -0.000719293 -0.002405443 0.000062891 11 6 0.001033844 -0.001233422 -0.000213542 12 1 0.001850871 0.002522933 -0.000066664 13 1 0.000076499 0.002293855 0.000411535 14 6 -0.000973434 0.001351850 0.000207728 15 1 -0.001836110 -0.002617326 0.000064317 16 1 -0.000011150 -0.002227940 -0.000406559 ------------------------------------------------------------------- Cartesian Forces: Max 0.006705558 RMS 0.002314074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004607280 RMS 0.001720475 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.61D-03 DEPred=-7.54D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.8215D-01 Trust test= 1.01D+00 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01247 0.01261 Eigenvalues --- 0.02681 0.02681 0.02681 0.02695 0.04097 Eigenvalues --- 0.04098 0.05303 0.05350 0.09012 0.09018 Eigenvalues --- 0.12630 0.12798 0.14626 0.15997 0.15998 Eigenvalues --- 0.16000 0.16000 0.16037 0.20823 0.21989 Eigenvalues --- 0.22001 0.22680 0.27643 0.28519 0.28827 Eigenvalues --- 0.36683 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37423 Eigenvalues --- 0.53929 0.61606 RFO step: Lambda=-1.02399662D-03 EMin= 2.36824061D-03 Quartic linear search produced a step of 0.03829. Iteration 1 RMS(Cart)= 0.01887013 RMS(Int)= 0.00025794 Iteration 2 RMS(Cart)= 0.00028831 RMS(Int)= 0.00003994 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02950 0.00190 0.00029 0.00551 0.00579 2.03530 R2 2.87047 -0.00430 -0.00152 -0.01669 -0.01821 2.85226 R3 2.48349 0.00446 -0.00297 0.00622 0.00326 2.48674 R4 2.04550 0.00134 0.00090 0.00442 0.00532 2.05082 R5 2.04897 0.00055 0.00103 0.00232 0.00335 2.05232 R6 2.93815 -0.00238 0.00107 -0.00785 -0.00678 2.93138 R7 2.04891 0.00058 0.00103 0.00241 0.00344 2.05235 R8 2.04566 0.00128 0.00091 0.00425 0.00516 2.05082 R9 2.86926 -0.00394 -0.00157 -0.01544 -0.01700 2.85225 R10 2.02986 0.00177 0.00030 0.00515 0.00546 2.03531 R11 2.48333 0.00461 -0.00297 0.00651 0.00354 2.48687 R12 2.02680 0.00140 0.00018 0.00405 0.00423 2.03103 R13 2.02783 0.00004 0.00022 0.00029 0.00052 2.02834 R14 2.02661 0.00149 0.00018 0.00428 0.00446 2.03107 R15 2.02795 -0.00002 0.00023 0.00012 0.00035 2.02831 A1 2.03613 -0.00320 -0.00215 -0.01944 -0.02165 2.01449 A2 2.08702 0.00031 -0.00043 0.00438 0.00389 2.09092 A3 2.15975 0.00289 0.00258 0.01548 0.01800 2.17776 A4 1.89410 0.00244 -0.00063 0.02391 0.02327 1.91737 A5 1.91837 0.00046 0.00030 0.00240 0.00268 1.92105 A6 1.94765 -0.00193 0.00142 -0.00608 -0.00465 1.94300 A7 1.89314 -0.00086 -0.00067 -0.01089 -0.01166 1.88148 A8 1.91698 -0.00083 0.00024 -0.00818 -0.00796 1.90902 A9 1.89293 0.00072 -0.00068 -0.00153 -0.00224 1.89069 A10 1.89312 0.00067 -0.00067 -0.00184 -0.00254 1.89058 A11 1.91716 -0.00084 0.00025 -0.00850 -0.00827 1.90888 A12 1.94752 -0.00191 0.00141 -0.00590 -0.00448 1.94304 A13 1.89327 -0.00086 -0.00066 -0.01116 -0.01193 1.88134 A14 1.91786 0.00051 0.00028 0.00316 0.00342 1.92128 A15 1.89425 0.00243 -0.00063 0.02386 0.02322 1.91747 A16 2.03642 -0.00325 -0.00214 -0.01974 -0.02193 2.01449 A17 2.16001 0.00290 0.00236 0.01537 0.01769 2.17770 A18 2.08648 0.00035 -0.00023 0.00477 0.00449 2.09097 A19 2.11100 0.00223 0.00048 0.01467 0.01514 2.12614 A20 2.11758 0.00121 0.00096 0.00845 0.00939 2.12697 A21 2.05461 -0.00344 -0.00145 -0.02310 -0.02457 2.03004 A22 2.11047 0.00231 0.00046 0.01522 0.01566 2.12614 A23 2.11824 0.00110 0.00099 0.00775 0.00872 2.12696 A24 2.05447 -0.00342 -0.00145 -0.02295 -0.02442 2.03004 D1 -3.04121 -0.00031 0.00030 0.00844 0.00868 -3.03252 D2 -0.97348 0.00037 -0.00072 0.01085 0.01010 -0.96337 D3 1.12730 0.00032 -0.00047 0.00657 0.00605 1.13335 D4 0.12583 -0.00056 0.00128 -0.01056 -0.00926 0.11657 D5 2.19356 0.00012 0.00025 -0.00815 -0.00783 2.18572 D6 -1.98885 0.00007 0.00050 -0.01243 -0.01189 -2.00074 D7 -3.14013 -0.00006 0.00006 -0.00804 -0.00805 3.13500 D8 0.00016 0.00025 0.00001 0.00365 0.00359 0.00376 D9 -0.02468 0.00014 -0.00095 0.01116 0.01028 -0.01440 D10 3.11561 0.00045 -0.00099 0.02286 0.02193 3.13754 D11 1.02624 0.00014 -0.00080 0.00142 0.00063 1.02687 D12 -1.04037 0.00127 0.00026 0.02087 0.02111 -1.01927 D13 3.14128 0.00002 -0.00001 0.00042 0.00041 -3.14150 D14 -1.07508 -0.00112 -0.00107 -0.01920 -0.02023 -1.09531 D15 3.14149 0.00001 0.00000 0.00025 0.00025 -3.14145 D16 1.03996 -0.00124 -0.00028 -0.02020 -0.02045 1.01950 D17 -3.14131 -0.00003 0.00001 -0.00044 -0.00043 3.14144 D18 1.07526 0.00110 0.00107 0.01901 0.02005 1.09530 D19 -1.02628 -0.00015 0.00080 -0.00144 -0.00065 -1.02693 D20 -1.12691 -0.00032 0.00049 -0.00703 -0.00649 -1.13340 D21 1.98938 -0.00008 -0.00048 0.01186 0.01133 2.00071 D22 0.97367 -0.00038 0.00073 -0.01106 -0.01030 0.96337 D23 -2.19322 -0.00013 -0.00024 0.00783 0.00752 -2.18570 D24 3.04136 0.00032 -0.00030 -0.00858 -0.00881 3.03255 D25 -0.12554 0.00056 -0.00126 0.01031 0.00901 -0.11652 D26 0.02462 -0.00014 0.00094 -0.01119 -0.01031 0.01431 D27 -3.11565 -0.00046 0.00099 -0.02295 -0.02202 -3.13767 D28 3.14023 0.00006 -0.00005 0.00787 0.00789 -3.13507 D29 -0.00004 -0.00025 0.00000 -0.00388 -0.00382 -0.00386 Item Value Threshold Converged? Maximum Force 0.004607 0.000450 NO RMS Force 0.001720 0.000300 NO Maximum Displacement 0.058267 0.001800 NO RMS Displacement 0.018889 0.001200 NO Predicted change in Energy=-5.311898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.657494 0.719093 -2.050788 2 1 0 -5.154929 1.674356 -2.045530 3 6 0 -3.149145 0.773996 -2.047289 4 1 0 -2.743598 -0.225823 -2.164144 5 1 0 -2.796182 1.374897 -2.880246 6 6 0 -2.610384 1.397619 -0.733093 7 1 0 -2.963531 0.796730 0.099815 8 1 0 -3.016119 2.397368 -0.616288 9 6 0 -1.102043 1.452662 -0.729604 10 1 0 -0.604511 0.497438 -0.734846 11 6 0 -0.391420 2.560295 -0.728940 12 1 0 -0.854046 3.530345 -0.717837 13 1 0 0.681822 2.544995 -0.729984 14 6 0 -5.368252 -0.388377 -2.051451 15 1 0 -4.905770 -1.358515 -2.062630 16 1 0 -6.441473 -0.372908 -2.050297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077032 0.000000 3 C 1.509352 2.198596 0.000000 4 H 2.137455 3.072339 1.085247 0.000000 5 H 2.140692 2.519943 1.086039 1.754386 0.000000 6 C 2.527326 2.876419 1.551219 2.168229 2.155296 7 H 2.738727 3.189821 2.155232 2.493892 3.040237 8 H 2.751092 2.672076 2.168131 3.057982 2.493857 9 C 3.863273 4.266930 2.527352 2.751349 2.738871 10 H 4.267025 4.879481 2.876483 2.672395 3.189999 11 C 4.830806 5.020888 3.540332 3.918546 3.437464 12 H 4.913869 4.868784 3.825229 4.446460 3.618544 13 H 5.795406 6.046184 4.421316 4.633330 4.253148 14 C 1.315928 2.073743 2.505108 2.632096 3.226698 15 H 2.092424 3.043137 2.762892 2.443007 3.548295 16 H 2.091661 2.417955 3.486377 3.702550 4.126958 6 7 8 9 10 6 C 0.000000 7 H 1.086056 0.000000 8 H 1.085247 1.754311 0.000000 9 C 1.509348 2.140869 2.137520 0.000000 10 H 2.198603 2.520162 3.072400 1.077042 0.000000 11 C 2.505121 3.226879 2.632162 1.315992 2.073842 12 H 2.762874 3.548399 2.443053 2.092464 3.043203 13 H 3.486416 4.127178 3.702632 2.091737 2.418091 14 C 3.540295 3.437311 3.918239 4.830863 5.021090 15 H 3.825277 3.618500 4.446273 4.914063 4.869127 16 H 4.421203 4.252895 4.632910 5.795381 6.046325 11 12 13 14 15 11 C 0.000000 12 H 1.074776 0.000000 13 H 1.073352 1.824815 0.000000 14 C 5.934016 6.124783 6.852323 0.000000 15 H 6.124961 6.490446 6.945107 1.074794 0.000000 16 H 6.852211 6.944795 7.810167 1.073334 1.824818 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869827 0.456227 -0.163467 2 1 0 -1.891169 1.533038 -0.158932 3 6 0 -0.543185 -0.164004 -0.528816 4 1 0 -0.650354 -1.240648 -0.613148 5 1 0 -0.208021 0.212644 -1.490732 6 6 0 0.543183 0.163838 0.528826 7 1 0 0.207852 -0.212717 1.490738 8 1 0 0.650146 1.240503 0.613164 9 6 0 1.869874 -0.456263 0.163453 10 1 0 1.891321 -1.533082 0.158904 11 6 0 2.955210 0.220883 -0.145345 12 1 0 2.971801 1.295531 -0.145388 13 1 0 3.875057 -0.269170 -0.401883 14 6 0 -2.955209 -0.220715 0.145342 15 1 0 -2.971982 -1.295378 0.145357 16 1 0 -3.874936 0.269482 0.401960 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9073300 1.3647105 1.3473118 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1238177347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.18D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\hfanti2_try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.007264 0.000499 0.000814 Ang= 0.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722266. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692515772 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000571000 0.000518617 -0.001178636 2 1 -0.000201563 -0.000202052 0.000327185 3 6 -0.000321134 -0.000730985 -0.000077113 4 1 0.000064781 0.000379530 -0.000143924 5 1 -0.000337314 -0.000353596 0.000146052 6 6 0.000280980 0.000725277 0.000059616 7 1 0.000370585 0.000352835 -0.000147478 8 1 -0.000047391 -0.000370089 0.000144902 9 6 -0.000538688 -0.000454276 0.001194420 10 1 0.000202323 0.000213978 -0.000324277 11 6 0.000166147 0.000071836 0.000355724 12 1 0.000040338 -0.000088859 -0.000103008 13 1 0.000024445 0.000023336 -0.000406002 14 6 -0.000188297 -0.000157660 -0.000353574 15 1 -0.000047765 0.000098497 0.000106935 16 1 -0.000038446 -0.000026389 0.000399179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001194420 RMS 0.000385364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001019438 RMS 0.000234373 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.99D-04 DEPred=-5.31D-04 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 9.95D-02 DXNew= 8.4853D-01 2.9844D-01 Trust test= 9.39D-01 RLast= 9.95D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01262 0.01327 Eigenvalues --- 0.02681 0.02682 0.02683 0.02766 0.04012 Eigenvalues --- 0.04097 0.05249 0.05373 0.08953 0.09120 Eigenvalues --- 0.12433 0.12616 0.14822 0.16000 0.16000 Eigenvalues --- 0.16000 0.16030 0.16124 0.20643 0.21958 Eigenvalues --- 0.22000 0.22715 0.27407 0.28519 0.29368 Eigenvalues --- 0.37050 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37262 0.37441 Eigenvalues --- 0.53931 0.61449 RFO step: Lambda=-6.71144986D-05 EMin= 2.36823982D-03 Quartic linear search produced a step of -0.04746. Iteration 1 RMS(Cart)= 0.00644104 RMS(Int)= 0.00005665 Iteration 2 RMS(Cart)= 0.00006837 RMS(Int)= 0.00002181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03530 -0.00008 -0.00027 0.00041 0.00014 2.03543 R2 2.85226 -0.00010 0.00086 -0.00228 -0.00142 2.85084 R3 2.48674 0.00022 -0.00015 0.00094 0.00079 2.48753 R4 2.05082 -0.00031 -0.00025 -0.00026 -0.00051 2.05031 R5 2.05232 -0.00042 -0.00016 -0.00076 -0.00092 2.05140 R6 2.93138 0.00102 0.00032 0.00259 0.00291 2.93429 R7 2.05235 -0.00043 -0.00016 -0.00078 -0.00094 2.05140 R8 2.05082 -0.00031 -0.00024 -0.00027 -0.00051 2.05031 R9 2.85225 -0.00011 0.00081 -0.00218 -0.00137 2.85088 R10 2.03531 -0.00009 -0.00026 0.00035 0.00009 2.03540 R11 2.48687 0.00013 -0.00017 0.00081 0.00065 2.48751 R12 2.03103 -0.00010 -0.00020 0.00021 0.00001 2.03104 R13 2.02834 0.00002 -0.00002 0.00011 0.00008 2.02842 R14 2.03107 -0.00011 -0.00021 0.00020 -0.00001 2.03106 R15 2.02831 0.00004 -0.00002 0.00012 0.00011 2.02841 A1 2.01449 0.00023 0.00103 -0.00088 0.00008 2.01456 A2 2.09092 -0.00032 -0.00018 -0.00144 -0.00169 2.08922 A3 2.17776 0.00009 -0.00085 0.00219 0.00127 2.17903 A4 1.91737 0.00009 -0.00110 0.00460 0.00350 1.92087 A5 1.92105 -0.00032 -0.00013 -0.00300 -0.00313 1.91792 A6 1.94300 0.00023 0.00022 0.00083 0.00105 1.94405 A7 1.88148 -0.00008 0.00055 -0.00310 -0.00254 1.87894 A8 1.90902 -0.00006 0.00038 0.00012 0.00049 1.90951 A9 1.89069 0.00013 0.00011 0.00036 0.00047 1.89116 A10 1.89058 0.00014 0.00012 0.00043 0.00055 1.89113 A11 1.90888 -0.00005 0.00039 0.00022 0.00061 1.90949 A12 1.94304 0.00023 0.00021 0.00085 0.00105 1.94409 A13 1.88134 -0.00007 0.00057 -0.00300 -0.00243 1.87891 A14 1.92128 -0.00034 -0.00016 -0.00318 -0.00334 1.91794 A15 1.91747 0.00008 -0.00110 0.00450 0.00340 1.92087 A16 2.01449 0.00023 0.00104 -0.00089 0.00008 2.01457 A17 2.17770 0.00009 -0.00084 0.00220 0.00129 2.17899 A18 2.09097 -0.00033 -0.00021 -0.00144 -0.00172 2.08925 A19 2.12614 -0.00002 -0.00072 0.00160 0.00086 2.12699 A20 2.12697 0.00003 -0.00045 0.00123 0.00075 2.12772 A21 2.03004 -0.00001 0.00117 -0.00271 -0.00157 2.02847 A22 2.12614 -0.00001 -0.00074 0.00167 0.00090 2.12704 A23 2.12696 0.00004 -0.00041 0.00116 0.00072 2.12768 A24 2.03004 -0.00002 0.00116 -0.00272 -0.00159 2.02846 D1 -3.03252 -0.00005 -0.00041 -0.01739 -0.01780 -3.05032 D2 -0.96337 -0.00029 -0.00048 -0.02020 -0.02069 -0.98406 D3 1.13335 -0.00019 -0.00029 -0.02120 -0.02149 1.11186 D4 0.11657 0.00026 0.00044 0.00378 0.00423 0.12080 D5 2.18572 0.00002 0.00037 0.00096 0.00134 2.18706 D6 -2.00074 0.00012 0.00056 -0.00003 0.00053 -2.00021 D7 3.13500 0.00025 0.00038 0.01442 0.01480 -3.13339 D8 0.00376 -0.00018 -0.00017 0.00026 0.00009 0.00385 D9 -0.01440 -0.00007 -0.00049 -0.00761 -0.00809 -0.02249 D10 3.13754 -0.00050 -0.00104 -0.02176 -0.02280 3.11474 D11 1.02687 0.00018 -0.00003 0.00308 0.00305 1.02992 D12 -1.01927 0.00021 -0.00100 0.00630 0.00530 -1.01396 D13 -3.14150 0.00000 -0.00002 -0.00006 -0.00008 -3.14158 D14 -1.09531 -0.00004 0.00096 -0.00333 -0.00237 -1.09768 D15 -3.14145 -0.00001 -0.00001 -0.00011 -0.00012 -3.14157 D16 1.01950 -0.00022 0.00097 -0.00647 -0.00550 1.01401 D17 3.14144 0.00001 0.00002 0.00011 0.00013 3.14157 D18 1.09530 0.00004 -0.00095 0.00333 0.00238 1.09769 D19 -1.02693 -0.00017 0.00003 -0.00303 -0.00300 -1.02993 D20 -1.13340 0.00019 0.00031 0.02132 0.02163 -1.11177 D21 2.00071 -0.00012 -0.00054 0.00003 -0.00051 2.00020 D22 0.96337 0.00029 0.00049 0.02030 0.02079 0.98416 D23 -2.18570 -0.00002 -0.00036 -0.00099 -0.00135 -2.18705 D24 3.03255 0.00005 0.00042 0.01744 0.01785 3.05040 D25 -0.11652 -0.00026 -0.00043 -0.00386 -0.00429 -0.12081 D26 0.01431 0.00007 0.00049 0.00778 0.00826 0.02257 D27 -3.13767 0.00051 0.00105 0.02202 0.02306 -3.11461 D28 -3.13507 -0.00025 -0.00037 -0.01438 -0.01475 3.13337 D29 -0.00386 0.00019 0.00018 -0.00014 0.00005 -0.00381 Item Value Threshold Converged? Maximum Force 0.001019 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.018895 0.001800 NO RMS Displacement 0.006431 0.001200 NO Predicted change in Energy=-3.498062D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.654936 0.717786 -2.058224 2 1 0 -5.151752 1.673265 -2.038489 3 6 0 -3.147322 0.771314 -2.047669 4 1 0 -2.738713 -0.227268 -2.161899 5 1 0 -2.793177 1.369337 -2.881559 6 6 0 -2.612278 1.400409 -0.732742 7 1 0 -2.966456 0.802383 0.101137 8 1 0 -3.020915 2.398977 -0.618512 9 6 0 -1.104646 1.453980 -0.722147 10 1 0 -0.607804 0.498534 -0.741961 11 6 0 -0.391322 2.560281 -0.723249 12 1 0 -0.850886 3.531782 -0.711464 13 1 0 0.681810 2.543413 -0.739983 14 6 0 -5.368338 -0.388478 -2.057103 15 1 0 -4.908877 -1.360040 -2.068827 16 1 0 -6.441465 -0.371502 -2.040461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077105 0.000000 3 C 1.508601 2.198030 0.000000 4 H 2.139108 3.074087 1.084977 0.000000 5 H 2.137415 2.523096 1.085552 1.752148 0.000000 6 C 2.528898 2.868510 1.552760 2.169748 2.156642 7 H 2.742437 3.179930 2.156628 2.496674 3.041043 8 H 2.751217 2.661477 2.169736 3.059223 2.496679 9 C 3.864148 4.261444 2.528945 2.751300 2.742510 10 H 4.261443 4.869131 2.868525 2.661538 3.179943 11 C 4.832737 5.017803 3.542601 3.917957 3.441738 12 H 4.919668 4.869551 3.831350 4.449506 3.627393 13 H 5.792368 6.039348 4.417310 4.625851 4.247392 14 C 1.316345 2.073172 2.505618 2.636645 3.225073 15 H 2.093313 3.043164 2.765175 2.449785 3.547705 16 H 2.092498 2.417527 3.486755 3.707550 4.128919 6 7 8 9 10 6 C 0.000000 7 H 1.085556 0.000000 8 H 1.084975 1.752134 0.000000 9 C 1.508621 2.137454 2.139123 0.000000 10 H 2.198041 2.523168 3.074090 1.077089 0.000000 11 C 2.505602 3.225079 2.636617 1.316334 2.073165 12 H 2.765087 3.547615 2.449676 2.093268 3.043125 13 H 3.486765 4.128984 3.707532 2.092513 2.417569 14 C 3.542586 3.441684 3.917888 4.832786 5.017876 15 H 3.831392 3.627371 4.449497 4.919799 4.869713 16 H 4.417292 4.247368 4.625760 5.792406 6.039426 11 12 13 14 15 11 C 0.000000 12 H 1.074780 0.000000 13 H 1.073395 1.823964 0.000000 14 C 5.936753 6.130788 6.850918 0.000000 15 H 6.130889 6.499203 6.946837 1.074790 0.000000 16 H 6.850885 6.946685 7.805704 1.073390 1.823962 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870192 0.452942 -0.173371 2 1 0 -1.886398 1.529907 -0.167062 3 6 0 -0.543718 -0.172823 -0.526588 4 1 0 -0.647692 -1.250502 -0.597115 5 1 0 -0.210245 0.189774 -1.493925 6 6 0 0.543711 0.172775 0.526562 7 1 0 0.210204 -0.189811 1.493897 8 1 0 0.647655 1.250453 0.597097 9 6 0 1.870229 -0.452960 0.173374 10 1 0 1.886451 -1.529908 0.166978 11 6 0 2.956742 0.217686 -0.146715 12 1 0 2.977341 1.292198 -0.159033 13 1 0 3.870920 -0.277311 -0.413986 14 6 0 -2.956752 -0.217636 0.146749 15 1 0 -2.977448 -1.292156 0.159158 16 1 0 -3.870904 0.277454 0.413916 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8997647 1.3637097 1.3466054 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0879588992 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\hfanti2_try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006465 -0.000024 0.000122 Ang= 0.74 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692518306 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000256806 -0.000196228 0.001210373 2 1 -0.000065984 -0.000152854 -0.000411966 3 6 0.000415250 -0.000088012 -0.000753555 4 1 -0.000207907 0.000064633 0.000057285 5 1 0.000192314 0.000086113 0.000036270 6 6 -0.000408906 0.000084285 0.000761931 7 1 -0.000188175 -0.000085805 -0.000037473 8 1 0.000209122 -0.000061779 -0.000057506 9 6 0.000232919 0.000192344 -0.001220370 10 1 0.000071342 0.000143014 0.000413309 11 6 -0.000089366 0.000000088 -0.000407209 12 1 -0.000106933 -0.000148140 0.000197341 13 1 0.000000120 -0.000156088 0.000365999 14 6 0.000099469 0.000006486 0.000405067 15 1 0.000107610 0.000157523 -0.000198059 16 1 -0.000004067 0.000154420 -0.000361438 ------------------------------------------------------------------- Cartesian Forces: Max 0.001220370 RMS 0.000354927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000489108 RMS 0.000180259 Search for a local minimum. Step number 4 out of a maximum of 78 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 4 DE= -2.53D-06 DEPred=-3.50D-05 R= 7.24D-02 Trust test= 7.24D-02 RLast= 6.53D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00240 0.01262 0.01732 Eigenvalues --- 0.02681 0.02681 0.02683 0.03603 0.04083 Eigenvalues --- 0.04394 0.05207 0.05368 0.08968 0.09177 Eigenvalues --- 0.12627 0.12699 0.14652 0.15996 0.16000 Eigenvalues --- 0.16000 0.16006 0.16083 0.20132 0.21954 Eigenvalues --- 0.22001 0.23015 0.27130 0.28519 0.29335 Eigenvalues --- 0.36972 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37266 0.37408 Eigenvalues --- 0.53930 0.61568 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.79109685D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51929 0.48071 Iteration 1 RMS(Cart)= 0.00303449 RMS(Int)= 0.00001408 Iteration 2 RMS(Cart)= 0.00001774 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03543 -0.00011 -0.00007 -0.00025 -0.00032 2.03512 R2 2.85084 0.00012 0.00068 0.00003 0.00071 2.85155 R3 2.48753 -0.00038 -0.00038 -0.00004 -0.00042 2.48711 R4 2.05031 -0.00014 0.00025 -0.00060 -0.00036 2.04995 R5 2.05140 0.00008 0.00044 -0.00045 -0.00001 2.05139 R6 2.93429 -0.00010 -0.00140 0.00150 0.00010 2.93439 R7 2.05140 0.00008 0.00045 -0.00047 -0.00002 2.05139 R8 2.05031 -0.00014 0.00025 -0.00060 -0.00035 2.04995 R9 2.85088 0.00010 0.00066 -0.00001 0.00066 2.85154 R10 2.03540 -0.00010 -0.00004 -0.00025 -0.00029 2.03511 R11 2.48751 -0.00036 -0.00031 -0.00011 -0.00042 2.48709 R12 2.03104 -0.00009 0.00000 -0.00024 -0.00024 2.03080 R13 2.02842 0.00000 -0.00004 0.00002 -0.00002 2.02840 R14 2.03106 -0.00009 0.00000 -0.00026 -0.00026 2.03080 R15 2.02841 0.00000 -0.00005 0.00004 -0.00001 2.02841 A1 2.01456 0.00019 -0.00004 0.00127 0.00125 2.01581 A2 2.08922 -0.00008 0.00081 -0.00119 -0.00036 2.08886 A3 2.17903 -0.00009 -0.00061 -0.00005 -0.00065 2.17838 A4 1.92087 -0.00006 -0.00168 0.00024 -0.00143 1.91943 A5 1.91792 0.00027 0.00150 -0.00034 0.00116 1.91908 A6 1.94405 -0.00029 -0.00051 -0.00010 -0.00061 1.94345 A7 1.87894 0.00000 0.00122 -0.00052 0.00070 1.87964 A8 1.90951 0.00014 -0.00024 0.00047 0.00023 1.90974 A9 1.89116 -0.00005 -0.00023 0.00024 0.00001 1.89117 A10 1.89113 -0.00005 -0.00026 0.00030 0.00004 1.89117 A11 1.90949 0.00014 -0.00029 0.00054 0.00025 1.90975 A12 1.94409 -0.00029 -0.00051 -0.00013 -0.00063 1.94346 A13 1.87891 0.00000 0.00117 -0.00044 0.00072 1.87964 A14 1.91794 0.00027 0.00160 -0.00048 0.00113 1.91907 A15 1.92087 -0.00006 -0.00163 0.00019 -0.00144 1.91943 A16 2.01457 0.00018 -0.00004 0.00128 0.00125 2.01582 A17 2.17899 -0.00009 -0.00062 -0.00002 -0.00063 2.17836 A18 2.08925 -0.00009 0.00083 -0.00123 -0.00039 2.08886 A19 2.12699 -0.00011 -0.00041 -0.00038 -0.00079 2.12621 A20 2.12772 -0.00010 -0.00036 -0.00020 -0.00056 2.12716 A21 2.02847 0.00021 0.00076 0.00059 0.00135 2.02982 A22 2.12704 -0.00012 -0.00043 -0.00040 -0.00082 2.12621 A23 2.12768 -0.00009 -0.00035 -0.00018 -0.00052 2.12716 A24 2.02846 0.00022 0.00076 0.00058 0.00135 2.02981 D1 -3.05032 0.00012 0.00855 0.00016 0.00872 -3.04160 D2 -0.98406 0.00025 0.00994 -0.00054 0.00941 -0.97465 D3 1.11186 0.00018 0.01033 -0.00053 0.00981 1.12167 D4 0.12080 -0.00021 -0.00203 -0.00099 -0.00303 0.11777 D5 2.18706 -0.00008 -0.00064 -0.00169 -0.00234 2.18472 D6 -2.00021 -0.00015 -0.00026 -0.00168 -0.00194 -2.00215 D7 -3.13339 -0.00034 -0.00711 -0.00213 -0.00924 3.14056 D8 0.00385 0.00014 -0.00004 -0.00096 -0.00099 0.00285 D9 -0.02249 0.00000 0.00389 -0.00089 0.00299 -0.01950 D10 3.11474 0.00048 0.01096 0.00028 0.01124 3.12598 D11 1.02992 -0.00012 -0.00146 0.00042 -0.00104 1.02888 D12 -1.01396 -0.00018 -0.00255 0.00048 -0.00207 -1.01603 D13 -3.14158 0.00000 0.00004 -0.00005 -0.00001 -3.14159 D14 -1.09768 0.00005 0.00114 -0.00014 0.00101 -1.09668 D15 -3.14157 0.00000 0.00006 -0.00008 -0.00002 -3.14159 D16 1.01401 0.00017 0.00264 -0.00061 0.00203 1.01604 D17 3.14157 0.00000 -0.00006 0.00009 0.00003 -3.14158 D18 1.09769 -0.00005 -0.00115 0.00015 -0.00099 1.09669 D19 -1.02993 0.00012 0.00144 -0.00038 0.00106 -1.02887 D20 -1.11177 -0.00018 -0.01040 0.00052 -0.00988 -1.12166 D21 2.00020 0.00015 0.00024 0.00172 0.00197 2.00217 D22 0.98416 -0.00025 -0.00999 0.00050 -0.00950 0.97466 D23 -2.18705 0.00008 0.00065 0.00170 0.00235 -2.18470 D24 3.05040 -0.00012 -0.00858 -0.00022 -0.00880 3.04160 D25 -0.12081 0.00021 0.00206 0.00098 0.00305 -0.11776 D26 0.02257 0.00000 -0.00397 0.00091 -0.00305 0.01952 D27 -3.11461 -0.00049 -0.01109 -0.00027 -0.01135 -3.12596 D28 3.13337 0.00034 0.00709 0.00220 0.00929 -3.14053 D29 -0.00381 -0.00014 -0.00002 0.00101 0.00099 -0.00283 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000180 0.000300 YES Maximum Displacement 0.009282 0.001800 NO RMS Displacement 0.003035 0.001200 NO Predicted change in Energy=-1.702800D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.656502 0.718033 -2.054266 2 1 0 -5.154549 1.672803 -2.041826 3 6 0 -3.148502 0.771892 -2.047492 4 1 0 -2.741485 -0.227016 -2.162746 5 1 0 -2.795406 1.370321 -2.881529 6 6 0 -2.611114 1.399870 -0.732928 7 1 0 -2.964203 0.801435 0.101109 8 1 0 -3.018134 2.398777 -0.617666 9 6 0 -1.103124 1.453737 -0.726138 10 1 0 -0.605061 0.498979 -0.738584 11 6 0 -0.390841 2.560446 -0.725802 12 1 0 -0.851922 3.531070 -0.712675 13 1 0 0.682376 2.543831 -0.735071 14 6 0 -5.368814 -0.388667 -2.054571 15 1 0 -4.907762 -1.359307 -2.067663 16 1 0 -6.442031 -0.372030 -2.045304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076937 0.000000 3 C 1.508977 2.199068 0.000000 4 H 2.138265 3.073567 1.084787 0.000000 5 H 2.138579 2.522331 1.085547 1.752439 0.000000 6 C 2.528724 2.873460 1.552811 2.169823 2.156693 7 H 2.741618 3.185761 2.156693 2.496468 3.041094 8 H 2.751903 2.668247 2.169828 3.059182 2.496479 9 C 3.864153 4.265334 2.528727 2.751908 2.741622 10 H 4.265346 4.875874 2.873467 2.668260 3.185760 11 C 4.832718 5.021229 3.542666 3.919219 3.441728 12 H 4.918116 4.871591 3.830023 4.449310 3.626279 13 H 5.794604 6.044501 4.420163 4.630191 4.251985 14 C 1.316121 2.072615 2.505341 2.634519 3.224953 15 H 2.092523 3.042246 2.763586 2.446197 3.546165 16 H 2.091993 2.416395 3.486531 3.705248 4.127097 6 7 8 9 10 6 C 0.000000 7 H 1.085547 0.000000 8 H 1.084788 1.752440 0.000000 9 C 1.508968 2.138563 2.138254 0.000000 10 H 2.199065 2.522324 3.073561 1.076933 0.000000 11 C 2.505314 3.224918 2.634483 1.316112 2.072607 12 H 2.763545 3.546108 2.446137 2.092509 3.042234 13 H 3.486507 4.127067 3.705212 2.091983 2.416387 14 C 3.542671 3.441722 3.919214 4.832732 5.021263 15 H 3.830035 3.626265 4.449312 4.918148 4.871644 16 H 4.420168 4.251988 4.630183 5.794615 6.044535 11 12 13 14 15 11 C 0.000000 12 H 1.074653 0.000000 13 H 1.073386 1.824613 0.000000 14 C 5.936591 6.129220 6.852556 0.000000 15 H 6.129243 6.496277 6.946937 1.074654 0.000000 16 H 6.852547 6.946899 7.808722 1.073387 1.824609 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870349 0.453877 -0.169413 2 1 0 -1.890168 1.530629 -0.167159 3 6 0 -0.544033 -0.170647 -0.526997 4 1 0 -0.649486 -1.247774 -0.600751 5 1 0 -0.210757 0.195186 -1.493178 6 6 0 0.544038 0.170631 0.526973 7 1 0 0.210764 -0.195210 1.493152 8 1 0 0.649490 1.247759 0.600736 9 6 0 1.870354 -0.453881 0.169405 10 1 0 1.890188 -1.530629 0.167140 11 6 0 2.956587 0.218647 -0.146748 12 1 0 2.975613 1.293102 -0.154701 13 1 0 3.873276 -0.275187 -0.407451 14 6 0 -2.956596 -0.218630 0.146775 15 1 0 -2.975645 -1.293085 0.154770 16 1 0 -3.873277 0.275225 0.407473 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9098668 1.3636438 1.3464010 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0883402417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\hfanti2_try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001603 -0.000029 -0.000061 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535161 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052647 0.000018669 0.000005694 2 1 -0.000007324 -0.000005667 0.000026208 3 6 -0.000066196 -0.000015754 -0.000078687 4 1 -0.000018053 0.000006867 0.000045927 5 1 0.000028591 0.000039645 0.000017451 6 6 0.000061932 0.000014220 0.000082020 7 1 -0.000030177 -0.000039419 -0.000017969 8 1 0.000017689 -0.000008013 -0.000046466 9 6 -0.000056090 -0.000024497 -0.000006735 10 1 0.000007962 0.000003308 -0.000027446 11 6 0.000030035 0.000057040 0.000035579 12 1 -0.000008358 0.000000409 -0.000036046 13 1 -0.000006480 -0.000020997 0.000004477 14 6 -0.000022920 -0.000048599 -0.000035201 15 1 0.000009431 0.000000701 0.000034750 16 1 0.000007311 0.000022088 -0.000003555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082020 RMS 0.000033511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038875 RMS 0.000018794 Search for a local minimum. Step number 5 out of a maximum of 78 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 4 5 DE= -1.69D-05 DEPred=-1.70D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 3.23D-02 DXNew= 4.2426D-01 9.6892D-02 Trust test= 9.90D-01 RLast= 3.23D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00239 0.01260 0.01748 Eigenvalues --- 0.02681 0.02681 0.02735 0.03825 0.04089 Eigenvalues --- 0.04358 0.05272 0.05369 0.08962 0.09155 Eigenvalues --- 0.12622 0.12704 0.14895 0.15815 0.15999 Eigenvalues --- 0.16000 0.16000 0.16083 0.20626 0.21955 Eigenvalues --- 0.22001 0.23035 0.27349 0.28519 0.29254 Eigenvalues --- 0.36641 0.37203 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37261 0.37382 Eigenvalues --- 0.53931 0.62186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.04291819D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83898 0.08053 0.08049 Iteration 1 RMS(Cart)= 0.00057057 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03512 0.00000 0.00004 -0.00005 -0.00001 2.03510 R2 2.85155 -0.00004 0.00000 -0.00009 -0.00009 2.85146 R3 2.48711 0.00003 0.00000 0.00003 0.00003 2.48714 R4 2.04995 -0.00002 0.00010 -0.00015 -0.00005 2.04990 R5 2.05139 0.00002 0.00008 -0.00004 0.00004 2.05142 R6 2.93439 -0.00001 -0.00025 0.00022 -0.00002 2.93436 R7 2.05139 0.00002 0.00008 -0.00004 0.00004 2.05142 R8 2.04995 -0.00002 0.00010 -0.00015 -0.00006 2.04990 R9 2.85154 -0.00003 0.00001 -0.00008 -0.00007 2.85146 R10 2.03511 0.00000 0.00004 -0.00005 -0.00001 2.03510 R11 2.48709 0.00004 0.00002 0.00004 0.00005 2.48714 R12 2.03080 0.00000 0.00004 -0.00004 0.00000 2.03080 R13 2.02840 -0.00001 0.00000 -0.00001 -0.00001 2.02839 R14 2.03080 0.00000 0.00004 -0.00004 0.00000 2.03080 R15 2.02841 -0.00001 -0.00001 -0.00001 -0.00002 2.02839 A1 2.01581 0.00001 -0.00021 0.00030 0.00009 2.01590 A2 2.08886 -0.00001 0.00019 -0.00026 -0.00006 2.08880 A3 2.17838 0.00000 0.00000 -0.00004 -0.00003 2.17834 A4 1.91943 -0.00001 -0.00005 -0.00010 -0.00015 1.91928 A5 1.91908 0.00003 0.00006 0.00028 0.00034 1.91942 A6 1.94345 0.00001 0.00001 -0.00006 -0.00005 1.94340 A7 1.87964 0.00002 0.00009 0.00023 0.00032 1.87996 A8 1.90974 -0.00002 -0.00008 -0.00018 -0.00025 1.90949 A9 1.89117 -0.00003 -0.00004 -0.00015 -0.00019 1.89098 A10 1.89117 -0.00003 -0.00005 -0.00014 -0.00019 1.89098 A11 1.90975 -0.00002 -0.00009 -0.00017 -0.00026 1.90949 A12 1.94346 0.00000 0.00002 -0.00008 -0.00006 1.94340 A13 1.87964 0.00002 0.00008 0.00024 0.00032 1.87996 A14 1.91907 0.00003 0.00009 0.00027 0.00036 1.91943 A15 1.91943 -0.00001 -0.00004 -0.00011 -0.00015 1.91928 A16 2.01582 0.00001 -0.00021 0.00029 0.00008 2.01591 A17 2.17836 0.00000 0.00000 -0.00002 -0.00002 2.17834 A18 2.08886 -0.00001 0.00020 -0.00027 -0.00007 2.08880 A19 2.12621 0.00000 0.00006 -0.00006 0.00000 2.12621 A20 2.12716 -0.00002 0.00003 -0.00017 -0.00014 2.12702 A21 2.02982 0.00002 -0.00009 0.00023 0.00014 2.02996 A22 2.12621 0.00000 0.00006 -0.00007 -0.00001 2.12621 A23 2.12716 -0.00002 0.00003 -0.00017 -0.00014 2.12702 A24 2.02981 0.00002 -0.00009 0.00024 0.00015 2.02996 D1 -3.04160 -0.00002 0.00003 0.00012 0.00015 -3.04145 D2 -0.97465 0.00002 0.00015 0.00050 0.00065 -0.97400 D3 1.12167 0.00000 0.00015 0.00045 0.00061 1.12227 D4 0.11777 -0.00002 0.00015 0.00027 0.00042 0.11819 D5 2.18472 0.00003 0.00027 0.00066 0.00093 2.18565 D6 -2.00215 0.00001 0.00027 0.00061 0.00088 -2.00127 D7 3.14056 0.00003 0.00030 0.00072 0.00102 3.14158 D8 0.00285 0.00001 0.00015 0.00017 0.00032 0.00318 D9 -0.01950 0.00003 0.00017 0.00057 0.00073 -0.01877 D10 3.12598 0.00000 0.00003 0.00001 0.00004 3.12601 D11 1.02888 -0.00002 -0.00008 -0.00020 -0.00027 1.02860 D12 -1.01603 -0.00002 -0.00009 -0.00031 -0.00040 -1.01643 D13 -3.14159 0.00000 0.00001 0.00000 0.00000 -3.14159 D14 -1.09668 0.00000 0.00003 0.00010 0.00013 -1.09655 D15 -3.14159 0.00000 0.00001 -0.00001 0.00000 -3.14159 D16 1.01604 0.00002 0.00012 0.00029 0.00040 1.01644 D17 -3.14158 0.00000 -0.00002 0.00001 -0.00001 -3.14159 D18 1.09669 0.00000 -0.00003 -0.00010 -0.00013 1.09656 D19 -1.02887 0.00002 0.00007 0.00020 0.00027 -1.02860 D20 -1.12166 0.00000 -0.00015 -0.00048 -0.00063 -1.12228 D21 2.00217 -0.00001 -0.00028 -0.00063 -0.00091 2.00126 D22 0.97466 -0.00002 -0.00014 -0.00052 -0.00067 0.97399 D23 -2.18470 -0.00003 -0.00027 -0.00068 -0.00095 -2.18565 D24 3.04160 0.00003 -0.00002 -0.00013 -0.00015 3.04145 D25 -0.11776 0.00002 -0.00015 -0.00029 -0.00044 -0.11820 D26 0.01952 -0.00003 -0.00017 -0.00059 -0.00077 0.01875 D27 -3.12596 0.00000 -0.00003 -0.00003 -0.00006 -3.12602 D28 -3.14053 -0.00003 -0.00031 -0.00075 -0.00106 -3.14159 D29 -0.00283 -0.00001 -0.00016 -0.00019 -0.00035 -0.00318 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002120 0.001800 NO RMS Displacement 0.000571 0.001200 YES Predicted change in Energy=-1.655412D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.656378 0.718247 -2.054495 2 1 0 -5.154602 1.672918 -2.042093 3 6 0 -3.148431 0.772248 -2.047673 4 1 0 -2.741481 -0.226642 -2.163044 5 1 0 -2.795030 1.371187 -2.881239 6 6 0 -2.611200 1.399515 -0.732721 7 1 0 -2.964601 0.800574 0.100844 8 1 0 -3.018155 2.398404 -0.617348 9 6 0 -1.103253 1.453525 -0.725897 10 1 0 -0.605022 0.498858 -0.738292 11 6 0 -0.391081 2.560338 -0.725894 12 1 0 -0.852280 3.530920 -0.713797 13 1 0 0.682128 2.543692 -0.735068 14 6 0 -5.368556 -0.388560 -2.054502 15 1 0 -4.907364 -1.359145 -2.066615 16 1 0 -6.441766 -0.371906 -2.045319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076930 0.000000 3 C 1.508929 2.199081 0.000000 4 H 2.138090 3.073453 1.084759 0.000000 5 H 2.138797 2.522457 1.085566 1.752635 0.000000 6 C 2.528630 2.873691 1.552798 2.169605 2.156554 7 H 2.741236 3.185792 2.156553 2.496026 3.040917 8 H 2.751744 2.668452 2.169604 3.058854 2.496029 9 C 3.864001 4.265435 2.528633 2.751753 2.741238 10 H 4.265443 4.876165 2.873700 2.668468 3.185799 11 C 4.832312 5.021058 3.542223 3.918806 3.440721 12 H 4.917292 4.870987 3.829073 4.448446 3.624435 13 H 5.794203 6.044335 4.419743 4.629791 4.251053 14 C 1.316138 2.072588 2.505290 2.634297 3.225405 15 H 2.092533 3.042224 2.763519 2.445999 3.546869 16 H 2.091919 2.416217 3.486423 3.705006 4.127447 6 7 8 9 10 6 C 0.000000 7 H 1.085566 0.000000 8 H 1.084759 1.752635 0.000000 9 C 1.508929 2.138799 2.138089 0.000000 10 H 2.199082 2.522458 3.073452 1.076929 0.000000 11 C 2.505291 3.225411 2.634297 1.316140 2.072589 12 H 2.763520 3.546876 2.445998 2.092535 3.042225 13 H 3.486424 4.127450 3.705005 2.091922 2.416219 14 C 3.542222 3.440720 3.918796 4.832316 5.021073 15 H 3.829079 3.624443 4.448444 4.917306 4.871012 16 H 4.419738 4.251047 4.629776 5.794203 6.044346 11 12 13 14 15 11 C 0.000000 12 H 1.074653 0.000000 13 H 1.073378 1.824687 0.000000 14 C 5.936030 6.128341 6.851992 0.000000 15 H 6.128351 6.495117 6.946048 1.074653 0.000000 16 H 6.851987 6.946031 7.808158 1.073378 1.824687 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870233 0.454189 -0.169001 2 1 0 -1.890298 1.530925 -0.165124 3 6 0 -0.543868 -0.169598 -0.527486 4 1 0 -0.649362 -1.246575 -0.602943 5 1 0 -0.210005 0.198013 -1.492810 6 6 0 0.543867 0.169589 0.527487 7 1 0 0.210002 -0.198023 1.492810 8 1 0 0.649356 1.246567 0.602946 9 6 0 1.870236 -0.454189 0.169002 10 1 0 1.890310 -1.530925 0.165130 11 6 0 2.956299 0.218989 -0.146466 12 1 0 2.974884 1.293457 -0.153776 13 1 0 3.873011 -0.274444 -0.407815 14 6 0 -2.956300 -0.218982 0.146464 15 1 0 -2.974897 -1.293449 0.153761 16 1 0 -3.873006 0.274459 0.407820 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9048523 1.3638670 1.3466452 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0949612100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\hfanti2_try2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000762 0.000013 -0.000012 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535284 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026786 0.000015486 -0.000009176 2 1 -0.000005436 0.000002134 -0.000006218 3 6 -0.000035193 -0.000027734 -0.000032936 4 1 0.000003683 -0.000001876 0.000000078 5 1 -0.000003741 -0.000000557 0.000007049 6 6 0.000034675 0.000028103 0.000032655 7 1 0.000004270 0.000000753 -0.000007135 8 1 -0.000003622 0.000001731 -0.000000117 9 6 -0.000025031 -0.000013334 0.000009432 10 1 0.000005444 -0.000002239 0.000006491 11 6 0.000003642 0.000010439 -0.000019406 12 1 -0.000000063 0.000001159 0.000014918 13 1 -0.000001277 -0.000003111 -0.000002301 14 6 -0.000005678 -0.000012595 0.000019122 15 1 0.000000139 -0.000001328 -0.000014423 16 1 0.000001400 0.000002970 0.000001967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035193 RMS 0.000014378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044980 RMS 0.000007566 Search for a local minimum. Step number 6 out of a maximum of 78 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 4 5 6 DE= -1.23D-07 DEPred=-1.66D-07 R= 7.45D-01 Trust test= 7.45D-01 RLast= 3.21D-03 DXMaxT set to 2.52D-01 ITU= 0 1 -1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00242 0.01260 0.01738 Eigenvalues --- 0.02681 0.02681 0.03202 0.04090 0.04336 Eigenvalues --- 0.04491 0.05246 0.05370 0.08831 0.08963 Eigenvalues --- 0.12621 0.12709 0.14793 0.15709 0.15998 Eigenvalues --- 0.16000 0.16000 0.16067 0.20489 0.21955 Eigenvalues --- 0.22000 0.23095 0.26692 0.28518 0.30112 Eigenvalues --- 0.36729 0.37205 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37309 0.37699 Eigenvalues --- 0.53948 0.61807 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-9.31987682D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90207 0.12140 -0.01046 -0.01300 Iteration 1 RMS(Cart)= 0.00010802 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03510 0.00000 0.00000 0.00002 0.00001 2.03511 R2 2.85146 -0.00002 0.00001 -0.00008 -0.00007 2.85139 R3 2.48714 0.00001 0.00000 0.00003 0.00002 2.48717 R4 2.04990 0.00000 -0.00001 0.00001 0.00000 2.04990 R5 2.05142 -0.00001 -0.00002 0.00000 -0.00001 2.05141 R6 2.93436 0.00004 0.00004 0.00010 0.00014 2.93450 R7 2.05142 -0.00001 -0.00002 0.00000 -0.00001 2.05141 R8 2.04990 0.00000 -0.00001 0.00001 0.00000 2.04990 R9 2.85146 -0.00002 0.00000 -0.00008 -0.00007 2.85139 R10 2.03510 0.00000 -0.00001 0.00002 0.00001 2.03511 R11 2.48714 0.00001 -0.00001 0.00003 0.00002 2.48717 R12 2.03080 0.00000 -0.00001 0.00001 0.00000 2.03080 R13 2.02839 0.00000 0.00000 -0.00001 0.00000 2.02839 R14 2.03080 0.00000 -0.00001 0.00001 0.00000 2.03080 R15 2.02839 0.00000 0.00000 -0.00001 0.00000 2.02839 A1 2.01590 0.00000 0.00002 0.00001 0.00003 2.01594 A2 2.08880 0.00000 -0.00002 0.00000 -0.00003 2.08877 A3 2.17834 0.00000 0.00000 -0.00001 -0.00001 2.17834 A4 1.91928 0.00000 0.00003 0.00001 0.00004 1.91932 A5 1.91942 0.00000 -0.00005 0.00006 0.00001 1.91943 A6 1.94340 0.00000 0.00000 -0.00001 0.00000 1.94339 A7 1.87996 0.00000 -0.00005 0.00009 0.00004 1.88000 A8 1.90949 0.00000 0.00004 -0.00006 -0.00002 1.90947 A9 1.89098 0.00000 0.00003 -0.00009 -0.00006 1.89092 A10 1.89098 0.00000 0.00003 -0.00009 -0.00006 1.89091 A11 1.90949 0.00000 0.00004 -0.00006 -0.00002 1.90947 A12 1.94340 0.00000 0.00000 -0.00001 0.00000 1.94339 A13 1.87996 0.00000 -0.00005 0.00009 0.00004 1.88000 A14 1.91943 0.00000 -0.00005 0.00006 0.00001 1.91943 A15 1.91928 0.00000 0.00003 0.00001 0.00004 1.91932 A16 2.01591 0.00000 0.00002 0.00001 0.00003 2.01594 A17 2.17834 0.00000 0.00000 -0.00001 0.00000 2.17834 A18 2.08880 0.00000 -0.00002 0.00000 -0.00003 2.08877 A19 2.12621 0.00000 -0.00001 0.00003 0.00002 2.12623 A20 2.12702 0.00000 0.00001 -0.00005 -0.00004 2.12698 A21 2.02996 0.00000 0.00000 0.00002 0.00002 2.02998 A22 2.12621 0.00000 -0.00001 0.00003 0.00002 2.12623 A23 2.12702 0.00000 0.00001 -0.00005 -0.00004 2.12698 A24 2.02996 0.00000 0.00000 0.00002 0.00002 2.02998 D1 -3.04145 0.00000 -0.00004 -0.00009 -0.00013 -3.04158 D2 -0.97400 0.00000 -0.00011 0.00006 -0.00005 -0.97405 D3 1.12227 0.00000 -0.00011 -0.00001 -0.00012 1.12215 D4 0.11819 0.00000 -0.00006 0.00002 -0.00004 0.11815 D5 2.18565 0.00000 -0.00013 0.00017 0.00004 2.18569 D6 -2.00127 0.00000 -0.00013 0.00009 -0.00004 -2.00130 D7 3.14158 -0.00001 -0.00012 -0.00015 -0.00027 3.14131 D8 0.00318 0.00000 -0.00005 0.00007 0.00001 0.00319 D9 -0.01877 -0.00001 -0.00011 -0.00025 -0.00036 -0.01913 D10 3.12601 0.00000 -0.00004 -0.00004 -0.00008 3.12594 D11 1.02860 0.00000 0.00004 -0.00001 0.00003 1.02863 D12 -1.01643 0.00000 0.00006 -0.00004 0.00002 -1.01641 D13 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D14 -1.09655 0.00000 -0.00002 0.00002 0.00000 -1.09655 D15 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D16 1.01644 0.00000 -0.00006 0.00003 -0.00004 1.01641 D17 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D18 1.09656 0.00000 0.00002 -0.00003 -0.00001 1.09655 D19 -1.02860 0.00000 -0.00004 0.00000 -0.00004 -1.02864 D20 -1.12228 0.00000 0.00011 0.00003 0.00014 -1.12214 D21 2.00126 0.00000 0.00013 -0.00008 0.00005 2.00131 D22 0.97399 0.00000 0.00011 -0.00005 0.00006 0.97405 D23 -2.18565 0.00000 0.00013 -0.00016 -0.00003 -2.18569 D24 3.04145 0.00000 0.00004 0.00010 0.00014 3.04159 D25 -0.11820 0.00000 0.00006 -0.00001 0.00005 -0.11815 D26 0.01875 0.00001 0.00011 0.00026 0.00037 0.01913 D27 -3.12602 0.00000 0.00004 0.00005 0.00009 -3.12594 D28 -3.14159 0.00001 0.00013 0.00015 0.00028 -3.14131 D29 -0.00318 0.00000 0.00006 -0.00007 -0.00001 -0.00319 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000490 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-1.417853D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5089 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3161 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0848 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5528 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5089 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0747 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5028 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.6793 -DE/DX = 0.0 ! ! A3 A(3,1,14) 124.8099 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.9666 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9748 -DE/DX = 0.0 ! ! A6 A(1,3,6) 111.3483 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.7136 -DE/DX = 0.0 ! ! A8 A(4,3,6) 109.4056 -DE/DX = 0.0 ! ! A9 A(5,3,6) 108.3452 -DE/DX = 0.0 ! ! A10 A(3,6,7) 108.345 -DE/DX = 0.0 ! ! A11 A(3,6,8) 109.4055 -DE/DX = 0.0 ! ! A12 A(3,6,9) 111.3485 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.7135 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.975 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.9666 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.5029 -DE/DX = 0.0 ! ! A17 A(6,9,11) 124.8099 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6792 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8227 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8691 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.308 -DE/DX = 0.0 ! ! A22 A(1,14,15) 121.8227 -DE/DX = 0.0 ! ! A23 A(1,14,16) 121.869 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.308 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -174.2625 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -55.806 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 64.3014 -DE/DX = 0.0 ! ! D4 D(14,1,3,4) 6.772 -DE/DX = 0.0 ! ! D5 D(14,1,3,5) 125.2284 -DE/DX = 0.0 ! ! D6 D(14,1,3,6) -114.6641 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) 179.9995 -DE/DX = 0.0 ! ! D8 D(2,1,14,16) 0.182 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -1.0752 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 179.1073 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) 58.9346 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) -58.2374 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) 180.0003 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -62.8278 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 180.0003 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) 58.238 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 180.0001 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) 62.8281 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) -58.9342 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) -64.3019 -DE/DX = 0.0 ! ! D21 D(3,6,9,11) 114.6637 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) 55.8056 -DE/DX = 0.0 ! ! D23 D(7,6,9,11) -125.2287 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) 174.262 -DE/DX = 0.0 ! ! D25 D(8,6,9,11) -6.7723 -DE/DX = 0.0 ! ! D26 D(6,9,11,12) 1.0745 -DE/DX = 0.0 ! ! D27 D(6,9,11,13) -179.1078 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -180.0 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.1823 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.656378 0.718247 -2.054495 2 1 0 -5.154602 1.672918 -2.042093 3 6 0 -3.148431 0.772248 -2.047673 4 1 0 -2.741481 -0.226642 -2.163044 5 1 0 -2.795030 1.371187 -2.881239 6 6 0 -2.611200 1.399515 -0.732721 7 1 0 -2.964601 0.800574 0.100844 8 1 0 -3.018155 2.398404 -0.617348 9 6 0 -1.103253 1.453525 -0.725897 10 1 0 -0.605022 0.498858 -0.738292 11 6 0 -0.391081 2.560338 -0.725894 12 1 0 -0.852280 3.530920 -0.713797 13 1 0 0.682128 2.543692 -0.735068 14 6 0 -5.368556 -0.388560 -2.054502 15 1 0 -4.907364 -1.359145 -2.066615 16 1 0 -6.441766 -0.371906 -2.045319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076930 0.000000 3 C 1.508929 2.199081 0.000000 4 H 2.138090 3.073453 1.084759 0.000000 5 H 2.138797 2.522457 1.085566 1.752635 0.000000 6 C 2.528630 2.873691 1.552798 2.169605 2.156554 7 H 2.741236 3.185792 2.156553 2.496026 3.040917 8 H 2.751744 2.668452 2.169604 3.058854 2.496029 9 C 3.864001 4.265435 2.528633 2.751753 2.741238 10 H 4.265443 4.876165 2.873700 2.668468 3.185799 11 C 4.832312 5.021058 3.542223 3.918806 3.440721 12 H 4.917292 4.870987 3.829073 4.448446 3.624435 13 H 5.794203 6.044335 4.419743 4.629791 4.251053 14 C 1.316138 2.072588 2.505290 2.634297 3.225405 15 H 2.092533 3.042224 2.763519 2.445999 3.546869 16 H 2.091919 2.416217 3.486423 3.705006 4.127447 6 7 8 9 10 6 C 0.000000 7 H 1.085566 0.000000 8 H 1.084759 1.752635 0.000000 9 C 1.508929 2.138799 2.138089 0.000000 10 H 2.199082 2.522458 3.073452 1.076929 0.000000 11 C 2.505291 3.225411 2.634297 1.316140 2.072589 12 H 2.763520 3.546876 2.445998 2.092535 3.042225 13 H 3.486424 4.127450 3.705005 2.091922 2.416219 14 C 3.542222 3.440720 3.918796 4.832316 5.021073 15 H 3.829079 3.624443 4.448444 4.917306 4.871012 16 H 4.419738 4.251047 4.629776 5.794203 6.044346 11 12 13 14 15 11 C 0.000000 12 H 1.074653 0.000000 13 H 1.073378 1.824687 0.000000 14 C 5.936030 6.128341 6.851992 0.000000 15 H 6.128351 6.495117 6.946048 1.074653 0.000000 16 H 6.851987 6.946031 7.808158 1.073378 1.824687 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870233 0.454189 -0.169001 2 1 0 -1.890298 1.530925 -0.165124 3 6 0 -0.543868 -0.169598 -0.527486 4 1 0 -0.649362 -1.246575 -0.602943 5 1 0 -0.210005 0.198013 -1.492810 6 6 0 0.543867 0.169589 0.527487 7 1 0 0.210002 -0.198023 1.492810 8 1 0 0.649356 1.246567 0.602946 9 6 0 1.870236 -0.454189 0.169002 10 1 0 1.890310 -1.530925 0.165130 11 6 0 2.956299 0.218989 -0.146466 12 1 0 2.974884 1.293457 -0.153776 13 1 0 3.873011 -0.274444 -0.407815 14 6 0 -2.956300 -0.218982 0.146464 15 1 0 -2.974897 -1.293449 0.153761 16 1 0 -3.873006 0.274459 0.407820 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9048523 1.3638670 1.3466452 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97644 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52798 -0.49668 -0.48256 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35297 Alpha virt. eigenvalues -- 0.18371 0.19659 0.28202 0.28622 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33427 0.34211 0.37388 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43787 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90358 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98692 0.99996 1.01562 1.01845 Alpha virt. eigenvalues -- 1.09458 1.10510 1.11893 1.12370 1.12459 Alpha virt. eigenvalues -- 1.19320 1.21505 1.27299 1.30307 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36847 1.39496 1.39599 1.42241 Alpha virt. eigenvalues -- 1.43029 1.46179 1.62115 1.66275 1.72138 Alpha virt. eigenvalues -- 1.76261 1.81099 1.98569 2.16366 2.22786 Alpha virt. eigenvalues -- 2.52944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268818 0.398236 0.273849 -0.049632 -0.045503 -0.082173 2 H 0.398236 0.459313 -0.040152 0.002211 -0.000553 -0.000137 3 C 0.273849 -0.040152 5.462957 0.391652 0.382659 0.234561 4 H -0.049632 0.002211 0.391652 0.499283 -0.022578 -0.043507 5 H -0.045503 -0.000553 0.382659 -0.022578 0.500975 -0.049127 6 C -0.082173 -0.000137 0.234561 -0.043507 -0.049127 5.462957 7 H 0.000960 0.000209 -0.049127 -0.001046 0.003367 0.382659 8 H -0.000106 0.001403 -0.043507 0.002814 -0.001046 0.391652 9 C 0.004460 -0.000033 -0.082172 -0.000106 0.000960 0.273849 10 H -0.000033 0.000000 -0.000137 0.001403 0.000209 -0.040152 11 C -0.000055 0.000002 0.000763 0.000182 0.000918 -0.080083 12 H -0.000001 0.000000 0.000056 0.000003 0.000062 -0.001950 13 H 0.000001 0.000000 -0.000070 0.000000 -0.000010 0.002627 14 C 0.544575 -0.040981 -0.080083 0.001785 0.000950 0.000763 15 H -0.054806 0.002310 -0.001950 0.002262 0.000057 0.000056 16 H -0.051137 -0.002115 0.002627 0.000055 -0.000059 -0.000070 7 8 9 10 11 12 1 C 0.000960 -0.000106 0.004460 -0.000033 -0.000055 -0.000001 2 H 0.000209 0.001403 -0.000033 0.000000 0.000002 0.000000 3 C -0.049127 -0.043507 -0.082172 -0.000137 0.000763 0.000056 4 H -0.001046 0.002814 -0.000106 0.001403 0.000182 0.000003 5 H 0.003367 -0.001046 0.000960 0.000209 0.000918 0.000062 6 C 0.382659 0.391652 0.273849 -0.040152 -0.080083 -0.001950 7 H 0.500975 -0.022578 -0.045503 -0.000553 0.000950 0.000057 8 H -0.022578 0.499283 -0.049632 0.002211 0.001785 0.002262 9 C -0.045503 -0.049632 5.268817 0.398236 0.544575 -0.054806 10 H -0.000553 0.002211 0.398236 0.459313 -0.040981 0.002310 11 C 0.000950 0.001785 0.544575 -0.040981 5.195542 0.399801 12 H 0.000057 0.002262 -0.054806 0.002310 0.399801 0.469535 13 H -0.000059 0.000055 -0.051137 -0.002115 0.396009 -0.021670 14 C 0.000918 0.000182 -0.000055 0.000002 0.000000 0.000000 15 H 0.000062 0.000003 -0.000001 0.000000 0.000000 0.000000 16 H -0.000010 0.000000 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000001 0.544575 -0.054806 -0.051137 2 H 0.000000 -0.040981 0.002310 -0.002115 3 C -0.000070 -0.080083 -0.001950 0.002627 4 H 0.000000 0.001785 0.002262 0.000055 5 H -0.000010 0.000950 0.000057 -0.000059 6 C 0.002627 0.000763 0.000056 -0.000070 7 H -0.000059 0.000918 0.000062 -0.000010 8 H 0.000055 0.000182 0.000003 0.000000 9 C -0.051137 -0.000055 -0.000001 0.000001 10 H -0.002115 0.000002 0.000000 0.000000 11 C 0.396009 0.000000 0.000000 0.000000 12 H -0.021670 0.000000 0.000000 0.000000 13 H 0.466147 0.000000 0.000000 0.000000 14 C 0.000000 5.195542 0.399802 0.396009 15 H 0.000000 0.399802 0.469535 -0.021670 16 H 0.000000 0.396009 -0.021670 0.466147 Mulliken charges: 1 1 C -0.207452 2 H 0.220287 3 C -0.451925 4 H 0.215218 5 H 0.228718 6 C -0.451925 7 H 0.228719 8 H 0.215218 9 C -0.207453 10 H 0.220287 11 C -0.419407 12 H 0.204339 13 H 0.210222 14 C -0.419407 15 H 0.204339 16 H 0.210222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012835 3 C -0.007989 6 C -0.007989 9 C 0.012835 11 C -0.004846 14 C -0.004846 Electronic spatial extent (au): = 910.2624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8997 YY= -36.1948 ZZ= -42.0926 XY= 0.0380 XZ= -1.6285 YZ= -0.2378 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8675 ZZ= -3.0303 XY= 0.0380 XZ= -1.6285 YZ= -0.2378 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1230 YYYY= -93.2272 ZZZZ= -87.8253 XXXY= -3.8954 XXXZ= -36.2352 YYYX= 1.7140 YYYZ= -0.1230 ZZZX= -1.0250 ZZZY= -1.3294 XXYY= -183.2074 XXZZ= -217.8908 YYZZ= -33.4071 XXYZ= 1.2385 YYXZ= -0.6208 ZZXY= 0.2040 N-N= 2.130949612100D+02 E-N=-9.643649014624D+02 KE= 2.312829074725D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RHF|3-21G|C6H10|ETZ13|25-Jan-2016| 0||# opt freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,- 4.6563782855,0.7182468585,-2.0544952533|H,-5.154602398,1.6729176189,-2 .0420928279|C,-3.1484314913,0.7722483273,-2.047672775|H,-2.7414810667, -0.2266422354,-2.1630438614|H,-2.7950302259,1.3711870831,-2.8812389012 |C,-2.6111996412,1.3995147912,-0.7327205917|H,-2.9646012759,0.80057370 1,0.1008442964|H,-3.0181547489,2.3984036409,-0.6173483888|C,-1.1032534 562,1.4535250774,-0.7258967837|H,-0.605022454,0.4988579981,-0.73829224 36|C,-0.3910812064,2.560338271,-0.7258942209|H,-0.8522803789,3.5309198 735,-0.7137970775|H,0.6821282663,2.5436920065,-0.7350681304|C,-5.36855 62243,-0.3885600193,-2.054502211|H,-4.9073642028,-1.3591445556,-2.0666 148224|H,-6.4417657503,-0.3719062871,-2.0453193273||Version=EM64W-G09R evD.01|State=1-A|HF=-231.6925353|RMSD=2.403e-009|RMSF=1.438e-005|Dipol e=0.,-0.0000006,-0.0000002|Quadrupole=0.8237444,1.8903004,-2.7140448,- 0.5726683,-0.3239007,-0.2718254|PG=C01 [X(C6H10)]||@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 25 14:00:48 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\hfanti2_try2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.6563782855,0.7182468585,-2.0544952533 H,0,-5.154602398,1.6729176189,-2.0420928279 C,0,-3.1484314913,0.7722483273,-2.047672775 H,0,-2.7414810667,-0.2266422354,-2.1630438614 H,0,-2.7950302259,1.3711870831,-2.8812389012 C,0,-2.6111996412,1.3995147912,-0.7327205917 H,0,-2.9646012759,0.800573701,0.1008442964 H,0,-3.0181547489,2.3984036409,-0.6173483888 C,0,-1.1032534562,1.4535250774,-0.7258967837 H,0,-0.605022454,0.4988579981,-0.7382922436 C,0,-0.3910812064,2.560338271,-0.7258942209 H,0,-0.8522803789,3.5309198735,-0.7137970775 H,0,0.6821282663,2.5436920065,-0.7350681304 C,0,-5.3685562243,-0.3885600193,-2.054502211 H,0,-4.9073642028,-1.3591445556,-2.0666148224 H,0,-6.4417657503,-0.3719062871,-2.0453193273 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5089 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3161 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0848 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0856 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.5528 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0848 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.5089 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0769 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3161 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0747 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0734 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0747 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0734 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.5028 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.6793 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 124.8099 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 109.9666 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 109.9748 calculate D2E/DX2 analytically ! ! A6 A(1,3,6) 111.3483 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 107.7136 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 109.4056 calculate D2E/DX2 analytically ! ! A9 A(5,3,6) 108.3452 calculate D2E/DX2 analytically ! ! A10 A(3,6,7) 108.345 calculate D2E/DX2 analytically ! ! A11 A(3,6,8) 109.4055 calculate D2E/DX2 analytically ! ! A12 A(3,6,9) 111.3485 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 107.7135 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 109.975 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 109.9666 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 115.5029 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 124.8099 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 119.6792 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 121.8227 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 121.8691 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 116.308 calculate D2E/DX2 analytically ! ! A22 A(1,14,15) 121.8227 calculate D2E/DX2 analytically ! ! A23 A(1,14,16) 121.869 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.308 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -174.2625 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -55.806 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) 64.3014 calculate D2E/DX2 analytically ! ! D4 D(14,1,3,4) 6.772 calculate D2E/DX2 analytically ! ! D5 D(14,1,3,5) 125.2284 calculate D2E/DX2 analytically ! ! D6 D(14,1,3,6) -114.6641 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,15) 179.9995 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,16) 0.182 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) -1.0752 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,16) 179.1073 calculate D2E/DX2 analytically ! ! D11 D(1,3,6,7) 58.9346 calculate D2E/DX2 analytically ! ! D12 D(1,3,6,8) -58.2374 calculate D2E/DX2 analytically ! ! D13 D(1,3,6,9) -179.9997 calculate D2E/DX2 analytically ! ! D14 D(4,3,6,7) -62.8278 calculate D2E/DX2 analytically ! ! D15 D(4,3,6,8) -179.9997 calculate D2E/DX2 analytically ! ! D16 D(4,3,6,9) 58.238 calculate D2E/DX2 analytically ! ! D17 D(5,3,6,7) -179.9999 calculate D2E/DX2 analytically ! ! D18 D(5,3,6,8) 62.8281 calculate D2E/DX2 analytically ! ! D19 D(5,3,6,9) -58.9342 calculate D2E/DX2 analytically ! ! D20 D(3,6,9,10) -64.3019 calculate D2E/DX2 analytically ! ! D21 D(3,6,9,11) 114.6637 calculate D2E/DX2 analytically ! ! D22 D(7,6,9,10) 55.8056 calculate D2E/DX2 analytically ! ! D23 D(7,6,9,11) -125.2287 calculate D2E/DX2 analytically ! ! D24 D(8,6,9,10) 174.262 calculate D2E/DX2 analytically ! ! D25 D(8,6,9,11) -6.7723 calculate D2E/DX2 analytically ! ! D26 D(6,9,11,12) 1.0745 calculate D2E/DX2 analytically ! ! D27 D(6,9,11,13) -179.1078 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,12) -180.0 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,13) -0.1823 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 -4.656378 0.718247 -2.054495 2 1 0 -5.154602 1.672918 -2.042093 3 6 0 -3.148431 0.772248 -2.047673 4 1 0 -2.741481 -0.226642 -2.163044 5 1 0 -2.795030 1.371187 -2.881239 6 6 0 -2.611200 1.399515 -0.732721 7 1 0 -2.964601 0.800574 0.100844 8 1 0 -3.018155 2.398404 -0.617348 9 6 0 -1.103253 1.453525 -0.725897 10 1 0 -0.605022 0.498858 -0.738292 11 6 0 -0.391081 2.560338 -0.725894 12 1 0 -0.852280 3.530920 -0.713797 13 1 0 0.682128 2.543692 -0.735068 14 6 0 -5.368556 -0.388560 -2.054502 15 1 0 -4.907364 -1.359145 -2.066615 16 1 0 -6.441766 -0.371906 -2.045319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076930 0.000000 3 C 1.508929 2.199081 0.000000 4 H 2.138090 3.073453 1.084759 0.000000 5 H 2.138797 2.522457 1.085566 1.752635 0.000000 6 C 2.528630 2.873691 1.552798 2.169605 2.156554 7 H 2.741236 3.185792 2.156553 2.496026 3.040917 8 H 2.751744 2.668452 2.169604 3.058854 2.496029 9 C 3.864001 4.265435 2.528633 2.751753 2.741238 10 H 4.265443 4.876165 2.873700 2.668468 3.185799 11 C 4.832312 5.021058 3.542223 3.918806 3.440721 12 H 4.917292 4.870987 3.829073 4.448446 3.624435 13 H 5.794203 6.044335 4.419743 4.629791 4.251053 14 C 1.316138 2.072588 2.505290 2.634297 3.225405 15 H 2.092533 3.042224 2.763519 2.445999 3.546869 16 H 2.091919 2.416217 3.486423 3.705006 4.127447 6 7 8 9 10 6 C 0.000000 7 H 1.085566 0.000000 8 H 1.084759 1.752635 0.000000 9 C 1.508929 2.138799 2.138089 0.000000 10 H 2.199082 2.522458 3.073452 1.076929 0.000000 11 C 2.505291 3.225411 2.634297 1.316140 2.072589 12 H 2.763520 3.546876 2.445998 2.092535 3.042225 13 H 3.486424 4.127450 3.705005 2.091922 2.416219 14 C 3.542222 3.440720 3.918796 4.832316 5.021073 15 H 3.829079 3.624443 4.448444 4.917306 4.871012 16 H 4.419738 4.251047 4.629776 5.794203 6.044346 11 12 13 14 15 11 C 0.000000 12 H 1.074653 0.000000 13 H 1.073378 1.824687 0.000000 14 C 5.936030 6.128341 6.851992 0.000000 15 H 6.128351 6.495117 6.946048 1.074653 0.000000 16 H 6.851987 6.946031 7.808158 1.073378 1.824687 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.870233 0.454189 -0.169001 2 1 0 -1.890298 1.530925 -0.165124 3 6 0 -0.543868 -0.169598 -0.527486 4 1 0 -0.649362 -1.246575 -0.602943 5 1 0 -0.210005 0.198013 -1.492810 6 6 0 0.543867 0.169589 0.527487 7 1 0 0.210002 -0.198023 1.492810 8 1 0 0.649356 1.246567 0.602946 9 6 0 1.870236 -0.454189 0.169002 10 1 0 1.890310 -1.530925 0.165130 11 6 0 2.956299 0.218989 -0.146466 12 1 0 2.974884 1.293457 -0.153776 13 1 0 3.873011 -0.274444 -0.407815 14 6 0 -2.956300 -0.218982 0.146464 15 1 0 -2.974897 -1.293449 0.153761 16 1 0 -3.873006 0.274459 0.407820 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9048523 1.3638670 1.3466452 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0949612100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\etz13\Desktop\TS\Cope\hfanti2_try2.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=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535284 A.U. after 1 cycles NFock= 1 Conv=0.32D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4697428. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.10D+01 2.74D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.66D-01 2.22D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D-01 1.42D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.61D-03 1.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.12D-05 1.43D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.03D-07 1.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 3.74D-09 1.34D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 2.27D-11 9.49D-07. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.34D-13 2.16D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.95D-14 4.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.81D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4697796. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-02 4.11D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-03 9.88D-03. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-05 7.36D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.34D-07 6.62D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.01D-09 4.03D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 5.08D-12 2.57D-07. 21 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 291 with 51 vectors. Isotropic polarizability for W= 0.000000 57.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97644 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52798 -0.49668 -0.48256 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35297 Alpha virt. eigenvalues -- 0.18371 0.19659 0.28202 0.28622 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33427 0.34211 0.37388 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39229 0.43787 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90358 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98692 0.99996 1.01562 1.01845 Alpha virt. eigenvalues -- 1.09458 1.10510 1.11893 1.12370 1.12459 Alpha virt. eigenvalues -- 1.19320 1.21505 1.27299 1.30307 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36847 1.39496 1.39599 1.42241 Alpha virt. eigenvalues -- 1.43029 1.46179 1.62115 1.66275 1.72138 Alpha virt. eigenvalues -- 1.76261 1.81099 1.98569 2.16366 2.22786 Alpha virt. eigenvalues -- 2.52944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268818 0.398236 0.273849 -0.049632 -0.045503 -0.082173 2 H 0.398236 0.459313 -0.040152 0.002211 -0.000553 -0.000137 3 C 0.273849 -0.040152 5.462957 0.391652 0.382659 0.234561 4 H -0.049632 0.002211 0.391652 0.499283 -0.022578 -0.043507 5 H -0.045503 -0.000553 0.382659 -0.022578 0.500975 -0.049127 6 C -0.082173 -0.000137 0.234561 -0.043507 -0.049127 5.462957 7 H 0.000960 0.000209 -0.049127 -0.001046 0.003367 0.382659 8 H -0.000106 0.001403 -0.043507 0.002814 -0.001046 0.391652 9 C 0.004460 -0.000033 -0.082172 -0.000106 0.000960 0.273849 10 H -0.000033 0.000000 -0.000137 0.001403 0.000209 -0.040152 11 C -0.000055 0.000002 0.000763 0.000182 0.000918 -0.080083 12 H -0.000001 0.000000 0.000056 0.000003 0.000062 -0.001950 13 H 0.000001 0.000000 -0.000070 0.000000 -0.000010 0.002627 14 C 0.544575 -0.040981 -0.080083 0.001785 0.000950 0.000763 15 H -0.054806 0.002310 -0.001950 0.002262 0.000057 0.000056 16 H -0.051137 -0.002115 0.002627 0.000055 -0.000059 -0.000070 7 8 9 10 11 12 1 C 0.000960 -0.000106 0.004460 -0.000033 -0.000055 -0.000001 2 H 0.000209 0.001403 -0.000033 0.000000 0.000002 0.000000 3 C -0.049127 -0.043507 -0.082172 -0.000137 0.000763 0.000056 4 H -0.001046 0.002814 -0.000106 0.001403 0.000182 0.000003 5 H 0.003367 -0.001046 0.000960 0.000209 0.000918 0.000062 6 C 0.382659 0.391652 0.273849 -0.040152 -0.080083 -0.001950 7 H 0.500975 -0.022578 -0.045503 -0.000553 0.000950 0.000057 8 H -0.022578 0.499283 -0.049632 0.002211 0.001785 0.002262 9 C -0.045503 -0.049632 5.268817 0.398236 0.544575 -0.054806 10 H -0.000553 0.002211 0.398236 0.459313 -0.040981 0.002310 11 C 0.000950 0.001785 0.544575 -0.040981 5.195542 0.399801 12 H 0.000057 0.002262 -0.054806 0.002310 0.399801 0.469535 13 H -0.000059 0.000055 -0.051137 -0.002115 0.396009 -0.021670 14 C 0.000918 0.000182 -0.000055 0.000002 0.000000 0.000000 15 H 0.000062 0.000003 -0.000001 0.000000 0.000000 0.000000 16 H -0.000010 0.000000 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000001 0.544575 -0.054806 -0.051137 2 H 0.000000 -0.040981 0.002310 -0.002115 3 C -0.000070 -0.080083 -0.001950 0.002627 4 H 0.000000 0.001785 0.002262 0.000055 5 H -0.000010 0.000950 0.000057 -0.000059 6 C 0.002627 0.000763 0.000056 -0.000070 7 H -0.000059 0.000918 0.000062 -0.000010 8 H 0.000055 0.000182 0.000003 0.000000 9 C -0.051137 -0.000055 -0.000001 0.000001 10 H -0.002115 0.000002 0.000000 0.000000 11 C 0.396009 0.000000 0.000000 0.000000 12 H -0.021670 0.000000 0.000000 0.000000 13 H 0.466147 0.000000 0.000000 0.000000 14 C 0.000000 5.195542 0.399802 0.396009 15 H 0.000000 0.399802 0.469535 -0.021670 16 H 0.000000 0.396009 -0.021670 0.466147 Mulliken charges: 1 1 C -0.207452 2 H 0.220287 3 C -0.451925 4 H 0.215218 5 H 0.228718 6 C -0.451925 7 H 0.228719 8 H 0.215218 9 C -0.207453 10 H 0.220287 11 C -0.419407 12 H 0.204339 13 H 0.210222 14 C -0.419407 15 H 0.204339 16 H 0.210222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012835 3 C -0.007989 6 C -0.007989 9 C 0.012835 11 C -0.004846 14 C -0.004846 APT charges: 1 1 C 0.024153 2 H 0.011286 3 C 0.081295 4 H -0.020746 5 H -0.018766 6 C 0.081295 7 H -0.018766 8 H -0.020745 9 C 0.024153 10 H 0.011286 11 C -0.143441 12 H 0.036940 13 H 0.029279 14 C -0.143440 15 H 0.036940 16 H 0.029279 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.035438 3 C 0.041783 6 C 0.041783 9 C 0.035439 11 C -0.077222 14 C -0.077221 Electronic spatial extent (au): = 910.2624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8997 YY= -36.1948 ZZ= -42.0926 XY= 0.0380 XZ= -1.6285 YZ= -0.2378 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8675 ZZ= -3.0303 XY= 0.0380 XZ= -1.6285 YZ= -0.2378 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1230 YYYY= -93.2272 ZZZZ= -87.8253 XXXY= -3.8954 XXXZ= -36.2352 YYYX= 1.7140 YYYZ= -0.1230 ZZZX= -1.0250 ZZZY= -1.3294 XXYY= -183.2074 XXZZ= -217.8908 YYZZ= -33.4071 XXYZ= 1.2385 YYXZ= -0.6208 ZZXY= 0.2040 N-N= 2.130949612100D+02 E-N=-9.643649015593D+02 KE= 2.312829075065D+02 Exact polarizability: 85.796 10.681 54.908 -11.166 -2.517 32.641 Approx polarizability: 61.363 9.977 50.811 -9.475 -3.054 29.386 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 --- -4.6225 -1.0047 -0.0007 -0.0001 0.0002 1.4370 Low frequencies --- 71.3047 85.7634 116.1773 Diagonal vibrational polarizability: 1.3856989 0.6882379 4.7867533 Diagonal vibrational hyperpolarizability: 0.0012828 0.0003177 0.0009838 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 -- 71.3047 85.7634 116.1773 Red. masses -- 2.6543 2.7319 2.4546 Frc consts -- 0.0080 0.0118 0.0195 IR Inten -- 0.0092 0.0635 0.0000 Raman Activ -- 0.0000 0.0000 12.3551 Depolar (P) -- 0.7458 0.7441 0.7423 Depolar (U) -- 0.8544 0.8533 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.10 -0.06 0.00 0.04 -0.03 -0.04 0.12 2 1 0.06 0.00 0.33 -0.20 -0.01 0.13 0.06 -0.04 0.29 3 6 0.04 0.03 0.12 0.00 0.18 -0.07 -0.06 -0.09 0.10 4 1 0.06 0.03 0.09 0.11 0.18 -0.16 -0.07 -0.10 0.28 5 1 0.04 0.05 0.13 -0.06 0.30 -0.04 -0.18 -0.25 -0.01 6 6 0.04 0.03 0.12 0.00 0.18 -0.07 0.06 0.09 -0.10 7 1 0.04 0.05 0.13 -0.06 0.30 -0.04 0.18 0.25 0.01 8 1 0.06 0.03 0.09 0.11 0.18 -0.16 0.07 0.10 -0.28 9 6 0.02 0.00 0.10 -0.06 0.00 0.04 0.03 0.04 -0.12 10 1 0.06 0.00 0.33 -0.20 -0.01 0.13 -0.06 0.04 -0.29 11 6 -0.05 -0.03 -0.21 0.05 -0.18 0.03 0.13 -0.02 0.10 12 1 -0.10 -0.03 -0.45 0.20 -0.18 -0.06 0.24 -0.02 0.27 13 1 -0.07 -0.05 -0.24 -0.01 -0.33 0.12 0.11 -0.07 0.11 14 6 -0.05 -0.03 -0.21 0.05 -0.18 0.03 -0.13 0.02 -0.10 15 1 -0.10 -0.03 -0.45 0.20 -0.18 -0.06 -0.24 0.02 -0.27 16 1 -0.07 -0.05 -0.24 -0.01 -0.33 0.12 -0.11 0.07 -0.11 4 5 6 A A A Frequencies -- 248.8453 376.4656 444.6499 Red. masses -- 1.7818 2.5307 1.9625 Frc consts -- 0.0650 0.2113 0.2286 IR Inten -- 0.4345 0.0000 0.0000 Raman Activ -- 0.0000 11.2653 6.8866 Depolar (P) -- 0.7296 0.4791 0.5545 Depolar (U) -- 0.8437 0.6478 0.7134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.10 -0.17 0.00 -0.04 -0.03 0.15 0.02 2 1 -0.17 0.01 -0.41 -0.29 0.00 -0.28 -0.14 0.14 -0.10 3 6 0.03 0.04 0.14 -0.06 0.08 0.00 -0.07 0.03 0.08 4 1 0.04 0.03 0.20 -0.04 0.09 -0.17 -0.23 0.04 0.24 5 1 0.10 -0.05 0.13 -0.10 0.22 0.04 -0.09 -0.18 -0.01 6 6 0.03 0.04 0.14 0.06 -0.08 0.00 0.07 -0.03 -0.08 7 1 0.10 -0.05 0.13 0.10 -0.22 -0.04 0.09 0.18 0.01 8 1 0.04 0.03 0.20 0.04 -0.09 0.17 0.23 -0.04 -0.24 9 6 -0.04 0.02 -0.10 0.17 0.00 0.04 0.03 -0.15 -0.02 10 1 -0.17 0.01 -0.41 0.29 0.00 0.28 0.14 -0.14 0.10 11 6 0.01 -0.04 -0.03 0.16 0.00 -0.02 -0.07 0.05 0.04 12 1 0.16 -0.04 0.27 0.12 0.00 -0.28 -0.37 0.05 -0.02 13 1 -0.09 -0.10 -0.27 0.21 -0.02 0.17 0.09 0.29 0.15 14 6 0.01 -0.04 -0.03 -0.16 0.00 0.02 0.07 -0.05 -0.04 15 1 0.16 -0.04 0.27 -0.12 0.00 0.28 0.37 -0.05 0.02 16 1 -0.09 -0.10 -0.27 -0.21 0.02 -0.17 -0.09 -0.29 -0.15 7 8 9 A A A Frequencies -- 505.4997 682.2869 744.7912 Red. masses -- 1.9491 1.5748 1.4537 Frc consts -- 0.2935 0.4319 0.4751 IR Inten -- 2.7359 0.0000 32.9206 Raman Activ -- 0.0000 23.8526 0.0000 Depolar (P) -- 0.6883 0.5539 0.7493 Depolar (U) -- 0.8154 0.7129 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 -0.09 0.04 -0.10 0.04 0.02 0.12 2 1 0.02 0.13 0.10 -0.03 0.04 0.21 -0.01 0.01 -0.18 3 6 -0.10 -0.06 0.01 -0.03 -0.02 -0.06 -0.03 -0.03 -0.05 4 1 -0.29 -0.06 0.20 -0.10 -0.02 0.10 -0.07 -0.01 -0.21 5 1 -0.05 -0.28 -0.06 0.09 -0.18 -0.08 -0.16 0.14 -0.03 6 6 -0.10 -0.06 0.01 0.03 0.02 0.06 -0.03 -0.03 -0.05 7 1 -0.05 -0.28 -0.06 -0.09 0.18 0.08 -0.16 0.14 -0.03 8 1 -0.29 -0.06 0.20 0.10 0.02 -0.10 -0.07 -0.01 -0.21 9 6 0.00 0.13 0.00 0.09 -0.04 0.10 0.04 0.02 0.12 10 1 0.02 0.13 0.10 0.03 -0.04 -0.21 -0.01 0.01 -0.18 11 6 0.10 -0.03 -0.02 0.03 0.01 -0.03 0.01 0.01 -0.02 12 1 0.32 -0.03 -0.18 0.05 0.01 0.31 0.15 0.01 0.27 13 1 0.01 -0.26 0.10 -0.07 0.08 -0.50 -0.14 -0.04 -0.48 14 6 0.10 -0.03 -0.02 -0.03 -0.01 0.03 0.01 0.01 -0.02 15 1 0.32 -0.03 -0.18 -0.05 -0.01 -0.31 0.15 0.01 0.27 16 1 0.02 -0.26 0.10 0.07 -0.08 0.50 -0.14 -0.04 -0.48 10 11 12 A A A Frequencies -- 854.5252 975.3697 1027.8459 Red. masses -- 1.2447 2.9022 1.7808 Frc consts -- 0.5355 1.6267 1.1085 IR Inten -- 5.0339 0.3716 0.0000 Raman Activ -- 0.0000 0.0000 9.6666 Depolar (P) -- 0.3836 0.4934 0.2245 Depolar (U) -- 0.5545 0.6608 0.3666 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 -0.10 0.11 0.03 0.03 -0.05 -0.05 2 1 -0.08 -0.01 0.00 -0.04 0.12 0.01 -0.18 -0.06 0.03 3 6 0.05 0.05 -0.06 0.19 -0.10 -0.05 -0.06 0.11 0.08 4 1 0.04 0.01 0.45 0.13 -0.09 -0.13 -0.22 0.12 0.16 5 1 -0.15 -0.38 -0.28 0.25 -0.06 -0.02 -0.08 -0.04 0.02 6 6 0.05 0.05 -0.06 0.19 -0.10 -0.05 0.06 -0.11 -0.08 7 1 -0.15 -0.38 -0.28 0.25 -0.06 -0.02 0.08 0.04 -0.02 8 1 0.04 0.01 0.45 0.13 -0.09 -0.13 0.22 -0.12 -0.16 9 6 0.00 -0.01 0.04 -0.10 0.11 0.03 -0.03 0.05 0.05 10 1 -0.08 -0.01 0.00 -0.04 0.12 0.01 0.18 0.06 -0.03 11 6 -0.02 -0.01 0.00 -0.11 0.02 0.03 -0.06 0.04 0.03 12 1 -0.09 -0.01 0.07 0.25 0.01 -0.05 0.34 0.03 -0.05 13 1 -0.03 0.05 -0.12 -0.31 -0.36 0.07 -0.30 -0.34 -0.10 14 6 -0.02 -0.01 0.00 -0.11 0.02 0.03 0.06 -0.04 -0.03 15 1 -0.09 -0.01 0.07 0.25 0.01 -0.05 -0.34 -0.03 0.05 16 1 -0.03 0.05 -0.12 -0.31 -0.36 0.07 0.30 0.34 0.10 13 14 15 A A A Frequencies -- 1050.4557 1095.1634 1112.1537 Red. masses -- 2.8338 1.6688 1.2406 Frc consts -- 1.8424 1.1792 0.9041 IR Inten -- 0.0000 0.0000 153.0158 Raman Activ -- 14.2825 9.5273 0.0000 Depolar (P) -- 0.5896 0.2240 0.5059 Depolar (U) -- 0.7418 0.3660 0.6719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.02 -0.01 -0.01 -0.04 0.00 0.00 0.01 2 1 -0.21 0.05 0.11 0.16 -0.01 -0.08 0.05 0.00 0.22 3 6 0.25 0.08 0.09 0.01 -0.01 0.16 0.00 0.00 0.00 4 1 0.15 0.07 0.32 0.21 -0.01 -0.12 -0.02 0.00 0.00 5 1 0.41 -0.19 0.05 -0.12 0.26 0.21 0.00 -0.01 -0.01 6 6 -0.25 -0.08 -0.09 -0.01 0.01 -0.16 0.00 0.00 0.00 7 1 -0.41 0.19 -0.05 0.12 -0.26 -0.21 0.00 -0.01 -0.01 8 1 -0.15 -0.07 -0.32 -0.21 0.01 0.12 -0.02 0.00 0.00 9 6 0.04 -0.04 -0.02 0.01 0.01 0.04 0.00 0.00 0.01 10 1 0.21 -0.05 -0.11 -0.16 0.01 0.08 0.05 0.00 0.22 11 6 0.05 0.02 -0.02 0.02 -0.03 0.05 -0.03 0.00 -0.10 12 1 0.12 0.02 -0.03 -0.20 -0.02 -0.06 0.15 0.00 0.56 13 1 0.05 0.00 0.01 -0.04 0.12 -0.44 0.10 0.01 0.31 14 6 -0.05 -0.02 0.02 -0.02 0.03 -0.05 -0.03 0.00 -0.10 15 1 -0.12 -0.02 0.03 0.20 0.02 0.06 0.15 0.00 0.56 16 1 -0.05 0.00 -0.01 0.04 -0.12 0.44 0.10 0.01 0.31 16 17 18 A A A Frequencies -- 1113.7169 1160.2224 1175.0409 Red. masses -- 1.2591 1.1755 1.3869 Frc consts -- 0.9201 0.9323 1.1283 IR Inten -- 0.0000 1.9276 0.0000 Raman Activ -- 4.6192 0.0000 18.2175 Depolar (P) -- 0.5569 0.6609 0.6272 Depolar (U) -- 0.7154 0.7958 0.7709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.03 0.03 -0.05 0.03 0.01 0.10 2 1 -0.02 -0.01 -0.28 -0.07 0.03 0.48 -0.20 0.01 -0.54 3 6 0.00 0.00 0.05 0.02 -0.01 -0.01 0.01 0.00 -0.05 4 1 0.07 0.00 -0.02 -0.16 0.01 -0.06 -0.02 -0.01 0.05 5 1 -0.04 0.09 0.07 0.19 -0.05 0.04 0.02 -0.06 -0.07 6 6 0.00 0.00 -0.05 0.02 -0.01 -0.01 -0.01 0.00 0.05 7 1 0.04 -0.09 -0.07 0.19 -0.05 0.04 -0.02 0.06 0.07 8 1 -0.07 0.00 0.02 -0.16 0.01 -0.06 0.02 0.01 -0.05 9 6 0.00 0.01 0.02 -0.03 0.03 -0.05 -0.03 -0.01 -0.10 10 1 0.02 0.01 0.28 -0.07 0.03 0.48 0.20 -0.01 0.54 11 6 -0.03 -0.01 -0.09 0.03 -0.03 0.04 0.02 0.00 0.05 12 1 0.12 -0.01 0.58 -0.15 -0.02 0.15 0.05 0.00 0.08 13 1 0.07 0.03 0.18 0.00 0.13 -0.35 -0.10 -0.01 -0.34 14 6 0.03 0.01 0.09 0.03 -0.03 0.04 -0.02 0.00 -0.05 15 1 -0.12 0.01 -0.58 -0.15 -0.02 0.15 -0.05 0.00 -0.08 16 1 -0.07 -0.03 -0.18 0.00 0.13 -0.35 0.10 0.01 0.34 19 20 21 A A A Frequencies -- 1177.2406 1305.5307 1377.4375 Red. masses -- 1.2543 1.9288 1.3245 Frc consts -- 1.0242 1.9369 1.4806 IR Inten -- 9.6477 0.0000 1.7966 Raman Activ -- 0.0000 4.8444 0.0000 Depolar (P) -- 0.6218 0.7367 0.3843 Depolar (U) -- 0.7668 0.8484 0.5552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.06 -0.06 0.11 0.02 0.05 -0.06 0.02 2 1 -0.38 0.04 -0.25 -0.30 0.11 0.08 0.08 -0.06 -0.08 3 6 0.03 -0.02 -0.01 0.01 -0.14 0.02 -0.02 0.06 -0.03 4 1 -0.24 0.01 -0.09 0.16 -0.13 -0.27 -0.40 0.09 0.02 5 1 0.16 -0.02 0.03 0.02 0.16 0.13 0.48 -0.12 0.08 6 6 0.03 -0.02 -0.01 -0.01 0.14 -0.02 -0.02 0.06 -0.03 7 1 0.16 -0.02 0.03 -0.02 -0.16 -0.13 0.48 -0.12 0.08 8 1 -0.24 0.01 -0.09 -0.16 0.13 0.27 -0.40 0.09 0.02 9 6 -0.01 0.05 0.06 0.06 -0.11 -0.02 0.05 -0.06 0.02 10 1 -0.38 0.04 -0.25 0.30 -0.11 -0.08 0.08 -0.06 -0.08 11 6 0.02 -0.05 -0.03 -0.06 0.05 0.02 -0.04 0.02 0.01 12 1 -0.28 -0.03 -0.01 0.27 0.04 -0.07 0.10 0.01 -0.01 13 1 0.20 0.20 0.15 -0.21 -0.26 0.05 -0.13 -0.15 0.02 14 6 0.02 -0.05 -0.03 0.06 -0.05 -0.02 -0.04 0.02 0.01 15 1 -0.28 -0.03 -0.01 -0.27 -0.04 0.07 0.10 0.01 -0.01 16 1 0.20 0.20 0.15 0.21 0.26 -0.05 -0.13 -0.15 0.02 22 23 24 A A A Frequencies -- 1429.7671 1443.4985 1469.5964 Red. masses -- 1.2820 1.1096 1.2536 Frc consts -- 1.5441 1.3623 1.5952 IR Inten -- 0.3817 0.0000 1.1954 Raman Activ -- 0.0000 75.1752 0.0000 Depolar (P) -- 0.6741 0.5868 0.2434 Depolar (U) -- 0.8053 0.7396 0.3915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.04 0.02 0.01 0.01 0.00 0.06 -0.01 2 1 0.14 0.04 -0.07 0.26 0.02 -0.10 0.56 0.08 -0.15 3 6 -0.08 -0.01 -0.05 -0.02 -0.02 0.03 0.02 0.01 0.01 4 1 0.47 -0.07 0.14 -0.37 0.02 -0.17 -0.17 0.04 -0.02 5 1 0.42 -0.03 0.12 0.43 0.01 0.20 -0.09 0.02 -0.03 6 6 -0.08 -0.01 -0.05 0.02 0.02 -0.03 0.02 0.01 0.01 7 1 0.42 -0.03 0.12 -0.43 -0.01 -0.20 -0.09 0.02 -0.03 8 1 0.47 -0.07 0.14 0.37 -0.02 0.17 -0.17 0.04 -0.02 9 6 -0.02 0.04 0.04 -0.02 -0.01 -0.01 0.00 0.06 -0.01 10 1 0.14 0.04 -0.07 -0.26 -0.02 0.10 0.56 0.08 -0.15 11 6 0.01 -0.03 -0.01 0.03 0.03 -0.01 -0.03 -0.08 0.01 12 1 -0.07 -0.02 0.05 0.14 0.04 -0.04 -0.30 -0.08 0.08 13 1 0.05 0.08 -0.05 0.05 0.06 -0.01 -0.01 -0.03 0.01 14 6 0.01 -0.03 -0.01 -0.03 -0.03 0.01 -0.03 -0.08 0.01 15 1 -0.07 -0.02 0.05 -0.14 -0.04 0.04 -0.30 -0.08 0.08 16 1 0.05 0.08 -0.05 -0.05 -0.06 0.01 -0.01 -0.03 0.01 25 26 27 A A A Frequencies -- 1471.1905 1497.7035 1613.8034 Red. masses -- 1.2664 1.3063 1.1759 Frc consts -- 1.6149 1.7264 1.8044 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.3029 9.8970 42.4551 Depolar (P) -- 0.2647 0.5648 0.4637 Depolar (U) -- 0.4186 0.7219 0.6336 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.00 0.01 0.00 -0.02 0.08 0.02 -0.02 2 1 -0.52 -0.08 0.14 -0.04 0.00 0.00 -0.18 0.02 0.06 3 6 -0.02 -0.03 0.02 0.11 -0.03 0.02 -0.02 -0.01 -0.01 4 1 -0.18 -0.01 -0.11 -0.48 0.04 -0.23 0.06 -0.02 0.14 5 1 0.24 0.01 0.12 -0.41 0.00 -0.16 -0.05 0.14 0.04 6 6 0.02 0.03 -0.02 -0.11 0.03 -0.02 0.02 0.01 0.01 7 1 -0.24 -0.01 -0.12 0.41 0.00 0.16 0.05 -0.14 -0.04 8 1 0.18 0.01 0.11 0.48 -0.04 0.23 -0.06 0.02 -0.14 9 6 -0.02 0.07 0.00 -0.01 0.00 0.02 -0.08 -0.02 0.02 10 1 0.52 0.08 -0.14 0.04 0.00 0.00 0.18 -0.02 -0.06 11 6 -0.01 -0.07 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 12 1 -0.26 -0.07 0.07 0.05 0.00 0.02 0.40 -0.01 -0.12 13 1 0.03 0.03 -0.01 0.03 0.06 -0.03 0.22 0.42 -0.07 14 6 0.01 0.07 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 15 1 0.26 0.07 -0.07 -0.05 0.00 -0.02 -0.40 0.01 0.12 16 1 -0.03 -0.03 0.01 -0.03 -0.06 0.03 -0.22 -0.42 0.07 28 29 30 A A A Frequencies -- 1617.2389 1647.0920 1656.2341 Red. masses -- 1.1808 1.0888 1.0989 Frc consts -- 1.8195 1.7404 1.7760 IR Inten -- 2.7010 0.0000 12.6755 Raman Activ -- 0.0000 22.3592 0.0000 Depolar (P) -- 0.4775 0.7448 0.7464 Depolar (U) -- 0.6464 0.8537 0.8548 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.02 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 2 1 -0.20 0.02 0.06 -0.04 0.00 0.00 0.02 0.00 0.01 3 6 -0.02 -0.01 -0.01 -0.03 0.03 0.04 0.02 -0.04 -0.05 4 1 0.08 -0.02 0.09 0.21 0.03 -0.44 -0.17 -0.04 0.46 5 1 -0.03 0.10 0.04 0.02 -0.46 -0.15 -0.01 0.47 0.15 6 6 -0.02 -0.01 -0.01 0.03 -0.03 -0.04 0.02 -0.04 -0.05 7 1 -0.03 0.10 0.04 -0.02 0.46 0.15 -0.01 0.47 0.15 8 1 0.08 -0.02 0.09 -0.21 -0.03 0.44 -0.17 -0.04 0.46 9 6 0.08 0.02 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 10 1 -0.20 0.02 0.06 0.04 0.00 0.00 0.02 0.00 0.01 11 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 -0.41 0.02 0.12 0.10 -0.01 -0.02 0.07 0.00 -0.01 13 1 -0.22 -0.43 0.06 0.05 0.10 -0.02 0.03 0.07 -0.01 14 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.41 0.02 0.12 -0.10 0.01 0.02 0.07 0.00 -0.01 16 1 -0.22 -0.43 0.06 -0.05 -0.10 0.02 0.03 0.07 -0.01 31 32 33 A A A Frequencies -- 1855.6103 1858.1230 3198.7683 Red. masses -- 4.0006 4.0479 1.0574 Frc consts -- 8.1161 8.2344 6.3745 IR Inten -- 0.0000 16.8599 0.0000 Raman Activ -- 55.9086 0.0002 141.9567 Depolar (P) -- 0.1643 0.1646 0.1444 Depolar (U) -- 0.2823 0.2826 0.2524 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.10 -0.07 0.24 0.10 -0.07 0.00 0.00 0.00 2 1 -0.24 0.13 0.07 -0.25 0.13 0.07 0.00 0.01 0.00 3 6 -0.03 -0.01 0.01 -0.04 -0.01 0.01 0.01 -0.02 -0.04 4 1 0.10 -0.01 -0.02 0.12 -0.02 0.00 0.04 0.42 0.01 5 1 -0.11 0.04 -0.01 -0.08 0.04 0.01 -0.18 -0.20 0.50 6 6 0.03 0.01 -0.01 -0.04 -0.01 0.01 -0.01 0.02 0.04 7 1 0.11 -0.04 0.01 -0.08 0.04 0.01 0.18 0.20 -0.50 8 1 -0.10 0.01 0.02 0.12 -0.02 0.00 -0.04 -0.42 -0.01 9 6 -0.24 -0.10 0.07 0.24 0.10 -0.07 0.00 0.00 0.00 10 1 0.24 -0.13 -0.07 -0.25 0.13 0.07 0.00 -0.01 0.00 11 6 0.21 0.12 -0.06 -0.21 -0.12 0.06 0.00 0.00 0.00 12 1 -0.33 0.17 0.09 0.32 -0.16 -0.09 0.00 0.01 0.00 13 1 0.02 -0.34 -0.01 -0.02 0.33 0.01 0.00 0.00 0.00 14 6 -0.21 -0.12 0.06 -0.21 -0.12 0.06 0.00 0.00 0.00 15 1 0.32 -0.17 -0.09 0.32 -0.17 -0.09 0.00 -0.01 0.00 16 1 -0.02 0.34 0.01 -0.02 0.34 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3206.0797 3228.9561 3253.1760 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4073 6.7732 6.8887 IR Inten -- 48.2111 0.0000 24.0808 Raman Activ -- 0.0000 111.1440 0.0000 Depolar (P) -- 0.1372 0.7443 0.7500 Depolar (U) -- 0.2414 0.8534 0.8571 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 0.01 0.00 2 1 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 3 6 0.01 -0.02 -0.04 0.01 0.06 -0.03 -0.02 -0.06 0.03 4 1 0.05 0.46 0.02 -0.05 -0.56 -0.04 0.05 0.52 0.04 5 1 -0.17 -0.19 0.47 -0.13 -0.13 0.37 0.14 0.15 -0.40 6 6 0.01 -0.02 -0.04 -0.01 -0.06 0.03 -0.02 -0.06 0.03 7 1 -0.17 -0.19 0.47 0.13 0.13 -0.37 0.14 0.15 -0.40 8 1 0.05 0.46 0.02 0.05 0.56 0.04 0.05 0.52 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 13 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 16 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.01 37 38 39 A A A Frequencies -- 3302.9480 3304.1915 3315.8772 Red. masses -- 1.0705 1.0694 1.0847 Frc consts -- 6.8810 6.8788 7.0271 IR Inten -- 0.0000 41.4349 12.2037 Raman Activ -- 48.9453 0.0000 0.1130 Depolar (P) -- 0.6381 0.5150 0.1529 Depolar (U) -- 0.7791 0.6799 0.2652 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 -0.04 0.00 0.01 0.04 0.00 2 1 -0.01 0.54 0.00 -0.01 0.50 0.00 0.01 -0.44 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 1 0.00 0.05 0.00 0.01 0.11 0.01 -0.01 -0.05 0.00 5 1 0.01 0.01 -0.03 0.02 0.02 -0.06 -0.02 -0.01 0.04 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 -0.01 -0.01 0.03 0.02 0.02 -0.06 -0.02 -0.01 0.04 8 1 0.00 -0.05 0.00 0.01 0.11 0.01 -0.01 -0.05 0.00 9 6 0.00 0.04 0.00 0.00 -0.04 0.00 0.01 0.04 0.00 10 1 0.01 -0.54 0.00 -0.01 0.50 0.00 0.01 -0.46 0.00 11 6 0.03 0.01 -0.01 -0.03 -0.01 0.01 -0.03 -0.03 0.01 12 1 0.00 -0.29 0.00 0.00 0.31 0.00 0.00 0.48 0.00 13 1 -0.29 0.17 0.08 0.31 -0.17 -0.09 0.23 -0.13 -0.07 14 6 -0.03 -0.01 0.01 -0.03 -0.01 0.01 -0.03 -0.03 0.01 15 1 0.00 0.29 0.00 0.00 0.31 0.00 0.00 0.46 0.00 16 1 0.29 -0.17 -0.08 0.31 -0.17 -0.09 0.22 -0.12 -0.06 40 41 42 A A A Frequencies -- 3315.8839 3385.4069 3385.4572 Red. masses -- 1.0835 1.1139 1.1139 Frc consts -- 7.0188 7.5217 7.5219 IR Inten -- 0.0054 0.0044 45.2964 Raman Activ -- 253.3688 153.6382 0.0150 Depolar (P) -- 0.1525 0.5931 0.5921 Depolar (U) -- 0.2646 0.7446 0.7438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 2 1 -0.01 0.44 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 1 0.01 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 9 6 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.01 -0.42 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 11 6 -0.03 -0.03 0.01 0.04 -0.05 -0.01 -0.04 0.06 0.01 12 1 0.00 0.47 0.00 0.01 0.42 0.00 -0.02 -0.43 0.01 13 1 0.24 -0.13 -0.07 -0.46 0.24 0.13 0.47 -0.25 -0.13 14 6 0.03 0.03 -0.01 -0.04 0.06 0.01 -0.04 0.05 0.01 15 1 0.00 -0.49 0.00 -0.02 -0.43 0.01 -0.01 -0.42 0.00 16 1 -0.25 0.14 0.07 0.47 -0.25 -0.14 0.46 -0.24 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 113.471111323.253051340.17574 X 0.99998 0.00414 -0.00571 Y -0.00386 0.99888 0.04710 Z 0.00589 -0.04708 0.99887 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76331 0.06546 0.06463 Rotational constants (GHZ): 15.90485 1.36387 1.34665 Zero-point vibrational energy 401688.6 (Joules/Mol) 96.00588 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.59 123.39 167.15 358.03 541.65 (Kelvin) 639.75 727.30 981.66 1071.59 1229.47 1403.34 1478.84 1511.37 1575.69 1600.14 1602.39 1669.30 1690.62 1693.78 1878.37 1981.82 2057.11 2076.87 2114.42 2116.71 2154.86 2321.90 2326.84 2369.80 2382.95 2669.81 2673.42 4602.31 4612.83 4645.74 4680.59 4752.20 4753.99 4770.80 4770.81 4870.84 4870.91 Zero-point correction= 0.152995 (Hartree/Particle) Thermal correction to Energy= 0.159969 Thermal correction to Enthalpy= 0.160913 Thermal correction to Gibbs Free Energy= 0.121621 Sum of electronic and zero-point Energies= -231.539540 Sum of electronic and thermal Energies= -231.532566 Sum of electronic and thermal Enthalpies= -231.531622 Sum of electronic and thermal Free Energies= -231.570914 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.382 23.385 82.698 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 98.605 17.424 16.768 Vibration 1 0.598 1.968 4.117 Vibration 2 0.601 1.959 3.754 Vibration 3 0.608 1.936 3.163 Vibration 4 0.662 1.765 1.739 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.645 Q Log10(Q) Ln(Q) Total Bot 0.114396D-55 -55.941588 -128.810266 Total V=0 0.269852D+15 14.431125 33.228894 Vib (Bot) 0.243738D-68 -68.613077 -157.987447 Vib (Bot) 1 0.289190D+01 0.461183 1.061914 Vib (Bot) 2 0.239908D+01 0.380045 0.875085 Vib (Bot) 3 0.176055D+01 0.245648 0.565625 Vib (Bot) 4 0.784738D+00 -0.105275 -0.242406 Vib (Bot) 5 0.481455D+00 -0.317445 -0.730943 Vib (Bot) 6 0.387338D+00 -0.411910 -0.948459 Vib (Bot) 7 0.323540D+00 -0.490073 -1.128434 Vib (V=0) 0.574959D+02 1.759637 4.051713 Vib (V=0) 1 0.343481D+01 0.535902 1.233960 Vib (V=0) 2 0.295063D+01 0.469915 1.082018 Vib (V=0) 3 0.233017D+01 0.367388 0.845942 Vib (V=0) 4 0.143049D+01 0.155485 0.358018 Vib (V=0) 5 0.119412D+01 0.077047 0.177407 Vib (V=0) 6 0.113248D+01 0.054030 0.124410 Vib (V=0) 7 0.109555D+01 0.039632 0.091255 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160580D+06 5.205691 11.986547 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026789 0.000015489 -0.000009177 2 1 -0.000005437 0.000002134 -0.000006218 3 6 -0.000035192 -0.000027734 -0.000032937 4 1 0.000003683 -0.000001877 0.000000078 5 1 -0.000003741 -0.000000557 0.000007049 6 6 0.000034674 0.000028102 0.000032656 7 1 0.000004270 0.000000752 -0.000007135 8 1 -0.000003622 0.000001730 -0.000000117 9 6 -0.000025031 -0.000013333 0.000009433 10 1 0.000005444 -0.000002239 0.000006491 11 6 0.000003642 0.000010439 -0.000019407 12 1 -0.000000063 0.000001158 0.000014919 13 1 -0.000001278 -0.000003111 -0.000002302 14 6 -0.000005679 -0.000012596 0.000019122 15 1 0.000000140 -0.000001328 -0.000014424 16 1 0.000001400 0.000002970 0.000001969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035192 RMS 0.000014378 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044979 RMS 0.000007566 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 --- 0.00208 0.00215 0.00312 0.02431 0.02440 Eigenvalues --- 0.03691 0.03715 0.04582 0.05120 0.05214 Eigenvalues --- 0.05224 0.05267 0.05356 0.08892 0.09237 Eigenvalues --- 0.12187 0.12766 0.12842 0.13669 0.14035 Eigenvalues --- 0.15070 0.15758 0.16512 0.18824 0.20196 Eigenvalues --- 0.20306 0.24614 0.28997 0.32230 0.33769 Eigenvalues --- 0.36413 0.36687 0.37398 0.37619 0.38873 Eigenvalues --- 0.38892 0.39513 0.39524 0.39953 0.39961 Eigenvalues --- 0.74221 0.74259 Angle between quadratic step and forces= 46.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008771 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03510 0.00000 0.00000 0.00001 0.00001 2.03511 R2 2.85146 -0.00002 0.00000 -0.00008 -0.00008 2.85138 R3 2.48714 0.00001 0.00000 0.00002 0.00002 2.48716 R4 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R5 2.05142 -0.00001 0.00000 -0.00002 -0.00002 2.05140 R6 2.93436 0.00004 0.00000 0.00020 0.00020 2.93457 R7 2.05142 -0.00001 0.00000 -0.00002 -0.00002 2.05140 R8 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 R9 2.85146 -0.00002 0.00000 -0.00008 -0.00008 2.85138 R10 2.03510 0.00000 0.00000 0.00001 0.00001 2.03511 R11 2.48714 0.00001 0.00000 0.00002 0.00002 2.48716 R12 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R13 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R14 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R15 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A1 2.01590 0.00000 0.00000 0.00003 0.00003 2.01594 A2 2.08880 0.00000 0.00000 -0.00004 -0.00004 2.08876 A3 2.17834 0.00000 0.00000 0.00000 0.00000 2.17834 A4 1.91928 0.00000 0.00000 0.00006 0.00006 1.91934 A5 1.91942 0.00000 0.00000 0.00002 0.00002 1.91944 A6 1.94340 0.00000 0.00000 -0.00002 -0.00002 1.94337 A7 1.87996 0.00000 0.00000 0.00003 0.00003 1.87999 A8 1.90949 0.00000 0.00000 -0.00003 -0.00003 1.90946 A9 1.89098 0.00000 0.00000 -0.00007 -0.00007 1.89091 A10 1.89098 0.00000 0.00000 -0.00007 -0.00007 1.89091 A11 1.90949 0.00000 0.00000 -0.00003 -0.00003 1.90946 A12 1.94340 0.00000 0.00000 -0.00003 -0.00003 1.94337 A13 1.87996 0.00000 0.00000 0.00003 0.00003 1.87999 A14 1.91943 0.00000 0.00000 0.00002 0.00002 1.91944 A15 1.91928 0.00000 0.00000 0.00007 0.00007 1.91934 A16 2.01591 0.00000 0.00000 0.00003 0.00003 2.01594 A17 2.17834 0.00000 0.00000 0.00000 0.00000 2.17834 A18 2.08880 0.00000 0.00000 -0.00004 -0.00004 2.08876 A19 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A20 2.12702 0.00000 0.00000 -0.00003 -0.00003 2.12699 A21 2.02996 0.00000 0.00000 0.00002 0.00002 2.02997 A22 2.12621 0.00000 0.00000 0.00001 0.00001 2.12622 A23 2.12702 0.00000 0.00000 -0.00003 -0.00003 2.12699 A24 2.02996 0.00000 0.00000 0.00002 0.00002 2.02997 D1 -3.04145 0.00000 0.00000 -0.00002 -0.00002 -3.04148 D2 -0.97400 0.00000 0.00000 0.00007 0.00007 -0.97393 D3 1.12227 0.00000 0.00000 -0.00002 -0.00002 1.12225 D4 0.11819 0.00000 0.00000 0.00003 0.00003 0.11823 D5 2.18565 0.00000 0.00000 0.00013 0.00013 2.18577 D6 -2.00127 0.00000 0.00000 0.00004 0.00004 -2.00123 D7 3.14158 -0.00001 0.00000 -0.00026 -0.00026 3.14132 D8 0.00318 0.00000 0.00000 -0.00005 -0.00005 0.00313 D9 -0.01877 -0.00001 0.00000 -0.00032 -0.00032 -0.01909 D10 3.12601 0.00000 0.00000 -0.00011 -0.00011 3.12590 D11 1.02860 0.00000 0.00000 0.00003 0.00003 1.02863 D12 -1.01643 0.00000 0.00000 0.00004 0.00004 -1.01639 D13 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D14 -1.09655 0.00000 0.00000 -0.00002 -0.00002 -1.09657 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.01644 0.00000 0.00000 -0.00005 -0.00005 1.01639 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09656 0.00000 0.00000 0.00001 0.00001 1.09657 D19 -1.02860 0.00000 0.00000 -0.00004 -0.00004 -1.02863 D20 -1.12228 0.00000 0.00000 0.00003 0.00003 -1.12225 D21 2.00126 0.00000 0.00000 -0.00003 -0.00003 2.00123 D22 0.97399 0.00000 0.00000 -0.00006 -0.00006 0.97393 D23 -2.18565 0.00000 0.00000 -0.00012 -0.00012 -2.18577 D24 3.04145 0.00000 0.00000 0.00003 0.00003 3.04148 D25 -0.11820 0.00000 0.00000 -0.00003 -0.00003 -0.11823 D26 0.01875 0.00001 0.00000 0.00033 0.00033 0.01909 D27 -3.12602 0.00000 0.00000 0.00012 0.00012 -3.12590 D28 -3.14159 0.00001 0.00000 0.00027 0.00027 -3.14132 D29 -0.00318 0.00000 0.00000 0.00006 0.00006 -0.00313 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000346 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-1.562077D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0769 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5089 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3161 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0848 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0856 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5528 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5089 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0747 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5028 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.6793 -DE/DX = 0.0 ! ! A3 A(3,1,14) 124.8099 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.9666 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9748 -DE/DX = 0.0 ! ! A6 A(1,3,6) 111.3483 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.7136 -DE/DX = 0.0 ! ! A8 A(4,3,6) 109.4056 -DE/DX = 0.0 ! ! A9 A(5,3,6) 108.3452 -DE/DX = 0.0 ! ! A10 A(3,6,7) 108.345 -DE/DX = 0.0 ! ! A11 A(3,6,8) 109.4055 -DE/DX = 0.0 ! ! A12 A(3,6,9) 111.3485 -DE/DX = 0.0 ! ! A13 A(7,6,8) 107.7135 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.975 -DE/DX = 0.0 ! ! A15 A(8,6,9) 109.9666 -DE/DX = 0.0 ! ! A16 A(6,9,10) 115.5029 -DE/DX = 0.0 ! ! A17 A(6,9,11) 124.8099 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6792 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8227 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8691 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.308 -DE/DX = 0.0 ! ! A22 A(1,14,15) 121.8227 -DE/DX = 0.0 ! ! A23 A(1,14,16) 121.869 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.308 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -174.2625 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -55.806 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) 64.3014 -DE/DX = 0.0 ! ! D4 D(14,1,3,4) 6.772 -DE/DX = 0.0 ! ! D5 D(14,1,3,5) 125.2284 -DE/DX = 0.0 ! ! D6 D(14,1,3,6) -114.6641 -DE/DX = 0.0 ! ! D7 D(2,1,14,15) 179.9995 -DE/DX = 0.0 ! ! D8 D(2,1,14,16) 0.182 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -1.0752 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 179.1073 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) 58.9346 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) -58.2374 -DE/DX = 0.0 ! ! D13 D(1,3,6,9) 180.0003 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -62.8278 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) -179.9997 -DE/DX = 0.0 ! ! D16 D(4,3,6,9) 58.238 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 180.0001 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) 62.8281 -DE/DX = 0.0 ! ! D19 D(5,3,6,9) -58.9342 -DE/DX = 0.0 ! ! D20 D(3,6,9,10) -64.3019 -DE/DX = 0.0 ! ! D21 D(3,6,9,11) 114.6637 -DE/DX = 0.0 ! ! D22 D(7,6,9,10) 55.8056 -DE/DX = 0.0 ! ! D23 D(7,6,9,11) -125.2287 -DE/DX = 0.0 ! ! D24 D(8,6,9,10) 174.262 -DE/DX = 0.0 ! ! D25 D(8,6,9,11) -6.7723 -DE/DX = 0.0 ! ! D26 D(6,9,11,12) 1.0745 -DE/DX = 0.0 ! ! D27 D(6,9,11,13) -179.1078 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -180.0 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.1823 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RHF|3-21G|C6H10|ETZ13|25-Jan-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-4.6563782855,0.7182468585,-2.0544952533|H,-5. 154602398,1.6729176189,-2.0420928279|C,-3.1484314913,0.7722483273,-2.0 47672775|H,-2.7414810667,-0.2266422354,-2.1630438614|H,-2.7950302259,1 .3711870831,-2.8812389012|C,-2.6111996412,1.3995147912,-0.7327205917|H ,-2.9646012759,0.800573701,0.1008442964|H,-3.0181547489,2.3984036409,- 0.6173483888|C,-1.1032534562,1.4535250774,-0.7258967837|H,-0.605022454 ,0.4988579981,-0.7382922436|C,-0.3910812064,2.560338271,-0.7258942209| H,-0.8522803789,3.5309198735,-0.7137970775|H,0.6821282663,2.5436920065 ,-0.7350681304|C,-5.3685562243,-0.3885600193,-2.054502211|H,-4.9073642 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WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 25 14:00:55 2016.