Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 115768. 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 07-Dec-2015 ****************************************** %chk=H:\Y3 Computational\react_anti.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.00207 2.82138 -0.61734 C 0.08866 1.92962 0.3467 H 0.47942 3.78019 -0.54683 H -0.55294 2.6303 -1.51745 H 0.65475 2.15668 1.23437 C -0.53932 0.55816 0.30868 H -1.17963 0.42591 1.17692 H -1.15715 0.45183 -0.57519 C 0.53932 -0.55816 0.30868 H 1.15715 -0.45183 -0.57519 H 1.17963 -0.42591 1.17692 C -0.08866 -1.92962 0.3467 C -0.00207 -2.82138 -0.61734 H -0.65475 -2.15668 1.23437 H -0.47942 -3.78019 -0.54683 H 0.55294 -2.6303 -1.51745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.0746 estimate D2E/DX2 ! ! R4 R(2,5) 1.077 estimate D2E/DX2 ! ! R5 R(2,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0869 estimate D2E/DX2 ! ! R7 R(6,8) 1.0836 estimate D2E/DX2 ! ! R8 R(6,9) 1.5523 estimate D2E/DX2 ! ! R9 R(9,10) 1.0836 estimate D2E/DX2 ! ! R10 R(9,11) 1.0869 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.3161 estimate D2E/DX2 ! ! R13 R(12,14) 1.077 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.8621 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8069 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.3308 estimate D2E/DX2 ! ! A4 A(1,2,5) 119.6999 estimate D2E/DX2 ! ! A5 A(1,2,6) 124.7526 estimate D2E/DX2 ! ! A6 A(5,2,6) 115.5396 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.6125 estimate D2E/DX2 ! ! A8 A(2,6,8) 110.3056 estimate D2E/DX2 ! ! A9 A(2,6,9) 111.3737 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6829 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.7752 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.0027 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.0027 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.7752 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3737 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6829 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.3056 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.6125 estimate D2E/DX2 ! ! A19 A(9,12,13) 124.7526 estimate D2E/DX2 ! ! A20 A(9,12,14) 115.5396 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6999 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8621 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8069 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.3308 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -0.2138 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.1468 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 179.9562 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 1.0232 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -124.4214 estimate D2E/DX2 ! ! D6 D(1,2,6,8) -6.0181 estimate D2E/DX2 ! ! D7 D(1,2,6,9) 115.1563 estimate D2E/DX2 ! ! D8 D(5,2,6,7) 56.6059 estimate D2E/DX2 ! ! D9 D(5,2,6,8) 175.0091 estimate D2E/DX2 ! ! D10 D(5,2,6,9) -63.8164 estimate D2E/DX2 ! ! D11 D(2,6,9,10) -61.1685 estimate D2E/DX2 ! ! D12 D(2,6,9,11) 55.9854 estimate D2E/DX2 ! ! D13 D(2,6,9,12) 176.8993 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 177.9177 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -64.9284 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 55.9854 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.7638 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 177.9177 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -61.1685 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 115.1563 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -63.8164 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -6.0181 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 175.0091 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -124.4214 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 56.6059 estimate D2E/DX2 ! ! D26 D(9,12,13,15) -179.1468 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 1.0232 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.2138 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9562 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 0.002066 2.821381 -0.617345 2 6 0 0.088656 1.929622 0.346696 3 1 0 0.479420 3.780194 -0.546835 4 1 0 -0.552937 2.630297 -1.517448 5 1 0 0.654750 2.156676 1.234369 6 6 0 -0.539322 0.558159 0.308680 7 1 0 -1.179628 0.425907 1.176917 8 1 0 -1.157152 0.451828 -0.575194 9 6 0 0.539322 -0.558159 0.308680 10 1 0 1.157152 -0.451828 -0.575194 11 1 0 1.179628 -0.425907 1.176917 12 6 0 -0.088656 -1.929622 0.346696 13 6 0 -0.002066 -2.821381 -0.617345 14 1 0 -0.654750 -2.156676 1.234369 15 1 0 -0.479420 -3.780194 -0.546835 16 1 0 0.552937 -2.630297 -1.517448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316095 0.000000 3 H 1.073388 2.091820 0.000000 4 H 1.074583 2.092276 1.824860 0.000000 5 H 2.072842 1.077023 2.416452 3.042256 0.000000 6 C 2.504555 1.508878 3.485865 2.762008 2.199537 7 H 3.217774 2.135174 4.120073 3.537185 2.522658 8 H 2.638247 2.141447 3.709069 2.449213 3.076363 9 C 3.545060 2.528557 4.422307 3.833278 2.870636 10 H 3.471296 2.768189 4.286040 3.648526 3.214221 11 H 3.892416 2.725436 4.599228 4.427388 2.636007 12 C 4.848674 3.863315 5.807160 4.948076 4.247169 13 C 5.642763 4.848674 6.619486 5.552876 5.351757 14 H 5.351757 4.247169 6.301226 5.522497 4.507748 15 H 6.619486 5.807160 7.620948 6.483972 6.301226 16 H 5.552876 4.948076 6.483972 5.375575 5.522497 6 7 8 9 10 6 C 0.000000 7 H 1.086884 0.000000 8 H 1.083630 1.752447 0.000000 9 C 1.552300 2.162639 2.163176 0.000000 10 H 2.163176 3.049730 2.484471 1.083630 0.000000 11 H 2.162639 2.508320 3.049730 1.086884 1.752447 12 C 2.528557 2.725436 2.768189 1.508878 2.141447 13 C 3.545060 3.892416 3.471296 2.504555 2.638247 14 H 2.870636 2.636007 3.214221 2.199537 3.076363 15 H 4.422307 4.599228 4.286040 3.485865 3.709069 16 H 3.833278 4.427388 3.648526 2.762008 2.449213 11 12 13 14 15 11 H 0.000000 12 C 2.135174 0.000000 13 C 3.217774 1.316095 0.000000 14 H 2.522658 1.077023 2.072842 0.000000 15 H 4.120073 2.091820 1.073388 2.416452 0.000000 16 H 3.537185 2.092276 1.074583 3.042256 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051799 2.820906 0.617345 2 6 0 -0.051799 1.930963 -0.346696 3 1 0 -0.407162 3.788658 0.546835 4 1 0 0.603054 2.619261 1.517448 5 1 0 -0.613455 2.168783 -1.234369 6 6 0 0.549880 0.547760 -0.308680 7 1 0 1.187544 0.403308 -1.176917 8 1 0 1.165567 0.429653 0.575194 9 6 0 -0.549880 -0.547760 -0.308680 10 1 0 -1.165567 -0.429653 0.575194 11 1 0 -1.187544 -0.403308 -1.176917 12 6 0 0.051799 -1.930963 -0.346696 13 6 0 -0.051799 -2.820906 0.617345 14 1 0 0.613455 -2.168783 -1.234369 15 1 0 0.407162 -3.788658 0.546835 16 1 0 -0.603054 -2.619261 1.517448 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171187 1.4219920 1.3774985 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2979025430 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.692602353 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97653 -0.86589 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27888 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86232 0.89314 0.93991 Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01450 1.02003 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12153 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41126 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64192 1.73395 Alpha virt. eigenvalues -- 1.73436 1.79833 1.99839 2.14840 2.23387 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194367 0.545288 0.396082 0.399774 -0.040748 -0.079776 2 C 0.545288 5.269494 -0.051327 -0.054735 0.397885 0.272591 3 H 0.396082 -0.051327 0.466465 -0.021613 -0.002132 0.002631 4 H 0.399774 -0.054735 -0.021613 0.468200 0.002314 -0.001871 5 H -0.040748 0.397885 -0.002132 0.002314 0.460062 -0.040288 6 C -0.079776 0.272591 0.002631 -0.001871 -0.040288 5.464907 7 H 0.000964 -0.048110 -0.000062 0.000058 -0.000486 0.385503 8 H 0.001737 -0.047386 0.000057 0.002201 0.002134 0.389223 9 C 0.000823 -0.081859 -0.000068 0.000055 -0.000070 0.233633 10 H 0.000842 0.000413 -0.000009 0.000054 0.000191 -0.042666 11 H 0.000192 0.000337 0.000000 0.000004 0.001577 -0.050094 12 C -0.000035 0.004570 0.000001 -0.000002 -0.000063 -0.081859 13 C 0.000000 -0.000035 0.000000 0.000000 0.000000 0.000823 14 H 0.000000 -0.000063 0.000000 0.000000 0.000002 -0.000070 15 H 0.000000 0.000001 0.000000 0.000000 0.000000 -0.000068 16 H 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000055 7 8 9 10 11 12 1 C 0.000964 0.001737 0.000823 0.000842 0.000192 -0.000035 2 C -0.048110 -0.047386 -0.081859 0.000413 0.000337 0.004570 3 H -0.000062 0.000057 -0.000068 -0.000009 0.000000 0.000001 4 H 0.000058 0.002201 0.000055 0.000054 0.000004 -0.000002 5 H -0.000486 0.002134 -0.000070 0.000191 0.001577 -0.000063 6 C 0.385503 0.389223 0.233633 -0.042666 -0.050094 -0.081859 7 H 0.512173 -0.022514 -0.050094 0.003074 -0.000965 0.000337 8 H -0.022514 0.488041 -0.042666 -0.001121 0.003074 0.000413 9 C -0.050094 -0.042666 5.464907 0.389223 0.385503 0.272591 10 H 0.003074 -0.001121 0.389223 0.488041 -0.022514 -0.047386 11 H -0.000965 0.003074 0.385503 -0.022514 0.512173 -0.048110 12 C 0.000337 0.000413 0.272591 -0.047386 -0.048110 5.269494 13 C 0.000192 0.000842 -0.079776 0.001737 0.000964 0.545288 14 H 0.001577 0.000191 -0.040288 0.002134 -0.000486 0.397885 15 H 0.000000 -0.000009 0.002631 0.000057 -0.000062 -0.051327 16 H 0.000004 0.000054 -0.001871 0.002201 0.000058 -0.054735 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C -0.000035 -0.000063 0.000001 -0.000002 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000002 0.000000 0.000000 6 C 0.000823 -0.000070 -0.000068 0.000055 7 H 0.000192 0.001577 0.000000 0.000004 8 H 0.000842 0.000191 -0.000009 0.000054 9 C -0.079776 -0.040288 0.002631 -0.001871 10 H 0.001737 0.002134 0.000057 0.002201 11 H 0.000964 -0.000486 -0.000062 0.000058 12 C 0.545288 0.397885 -0.051327 -0.054735 13 C 5.194367 -0.040748 0.396082 0.399774 14 H -0.040748 0.460062 -0.002132 0.002314 15 H 0.396082 -0.002132 0.466465 -0.021613 16 H 0.399774 0.002314 -0.021613 0.468200 Mulliken charges: 1 1 C -0.419508 2 C -0.207061 3 H 0.209976 4 H 0.205563 5 H 0.219624 6 C -0.452674 7 H 0.218349 8 H 0.225730 9 C -0.452674 10 H 0.225730 11 H 0.218349 12 C -0.207061 13 C -0.419508 14 H 0.219624 15 H 0.209976 16 H 0.205563 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003969 2 C 0.012563 6 C -0.008595 9 C -0.008595 12 C 0.012563 13 C -0.003969 Electronic spatial extent (au): = 894.9564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2021 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7739 YY= -39.1228 ZZ= -37.1324 XY= -1.8386 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7642 YY= -0.1131 ZZ= 1.8773 XY= -1.8386 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0825 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5301 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6154 XYZ= 5.1273 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3768 YYYY= -982.8680 ZZZZ= -120.6281 XXXY= -10.8427 XXXZ= 0.0000 YYYX= -48.9399 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.2032 XXZZ= -33.6204 YYZZ= -185.2794 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9538 N-N= 2.132979025430D+02 E-N=-9.647766750445D+02 KE= 2.312831295387D+02 Symmetry A KE= 1.169401528894D+02 Symmetry B KE= 1.143429766493D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000005098 0.000024465 -0.000006394 2 6 -0.000008100 -0.000028674 -0.000003196 3 1 0.000001283 -0.000002889 -0.000003787 4 1 -0.000002966 0.000002188 -0.000003987 5 1 -0.000000933 -0.000000043 0.000008962 6 6 -0.000031970 0.000070828 0.000000251 7 1 0.000002845 -0.000008416 0.000001226 8 1 0.000003229 -0.000010376 0.000006925 9 6 0.000031970 -0.000070828 0.000000251 10 1 -0.000003229 0.000010376 0.000006925 11 1 -0.000002845 0.000008416 0.000001226 12 6 0.000008100 0.000028674 -0.000003196 13 6 -0.000005098 -0.000024465 -0.000006394 14 1 0.000000933 0.000000043 0.000008962 15 1 -0.000001283 0.000002889 -0.000003787 16 1 0.000002966 -0.000002188 -0.000003987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070828 RMS 0.000018239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055755 RMS 0.000009827 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03199 0.03199 0.03199 0.03199 0.04203 Eigenvalues --- 0.04203 0.05446 0.05446 0.09098 0.09098 Eigenvalues --- 0.12679 0.12679 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27457 0.31463 0.31463 Eigenvalues --- 0.35175 0.35175 0.35559 0.35559 0.36356 Eigenvalues --- 0.36356 0.36657 0.36657 0.36805 0.36805 Eigenvalues --- 0.62914 0.62914 RFO step: Lambda=-3.06881459D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015750 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.77D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48706 0.00003 0.00000 0.00004 0.00004 2.48710 R2 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 R3 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R4 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R5 2.85137 -0.00001 0.00000 -0.00002 -0.00002 2.85134 R6 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R7 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04775 R8 2.93342 0.00006 0.00000 0.00020 0.00020 2.93363 R9 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04775 R10 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R11 2.85137 -0.00001 0.00000 -0.00002 -0.00002 2.85134 R12 2.48706 0.00003 0.00000 0.00004 0.00004 2.48710 R13 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R14 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 R15 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 A1 2.12690 0.00000 0.00000 0.00001 0.00001 2.12690 A2 2.12593 0.00000 0.00000 0.00001 0.00001 2.12594 A3 2.03036 0.00000 0.00000 -0.00002 -0.00002 2.03033 A4 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A5 2.17734 0.00002 0.00000 0.00008 0.00008 2.17743 A6 2.01655 -0.00001 0.00000 -0.00006 -0.00006 2.01648 A7 1.91310 0.00000 0.00000 0.00005 0.00005 1.91315 A8 1.92520 0.00001 0.00000 0.00009 0.00009 1.92528 A9 1.94384 0.00000 0.00000 0.00001 0.00001 1.94385 A10 1.87942 0.00000 0.00000 -0.00001 -0.00001 1.87941 A11 1.89849 -0.00001 0.00000 -0.00007 -0.00007 1.89841 A12 1.90246 -0.00001 0.00000 -0.00007 -0.00007 1.90239 A13 1.90246 -0.00001 0.00000 -0.00007 -0.00007 1.90239 A14 1.89849 -0.00001 0.00000 -0.00007 -0.00007 1.89841 A15 1.94384 0.00000 0.00000 0.00001 0.00001 1.94385 A16 1.87942 0.00000 0.00000 -0.00001 -0.00001 1.87941 A17 1.92520 0.00001 0.00000 0.00009 0.00009 1.92528 A18 1.91310 0.00000 0.00000 0.00005 0.00005 1.91315 A19 2.17734 0.00002 0.00000 0.00008 0.00008 2.17743 A20 2.01655 -0.00001 0.00000 -0.00006 -0.00006 2.01648 A21 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A22 2.12690 0.00000 0.00000 0.00001 0.00001 2.12690 A23 2.12593 0.00000 0.00000 0.00001 0.00001 2.12594 A24 2.03036 0.00000 0.00000 -0.00002 -0.00002 2.03033 D1 -0.00373 0.00000 0.00000 0.00012 0.00012 -0.00362 D2 -3.12670 0.00000 0.00000 0.00009 0.00009 -3.12661 D3 3.14083 0.00000 0.00000 0.00006 0.00006 3.14088 D4 0.01786 0.00000 0.00000 0.00003 0.00003 0.01789 D5 -2.17156 0.00000 0.00000 -0.00016 -0.00016 -2.17172 D6 -0.10504 0.00000 0.00000 -0.00009 -0.00009 -0.10512 D7 2.00986 0.00000 0.00000 -0.00011 -0.00011 2.00975 D8 0.98796 -0.00001 0.00000 -0.00019 -0.00019 0.98777 D9 3.05448 0.00000 0.00000 -0.00011 -0.00011 3.05437 D10 -1.11381 0.00000 0.00000 -0.00014 -0.00014 -1.11394 D11 -1.06759 0.00000 0.00000 0.00030 0.00030 -1.06729 D12 0.97713 0.00000 0.00000 0.00021 0.00021 0.97734 D13 3.08747 0.00000 0.00000 0.00023 0.00023 3.08771 D14 3.10525 0.00000 0.00000 0.00028 0.00028 3.10553 D15 -1.13321 -0.00001 0.00000 0.00019 0.00019 -1.13302 D16 0.97713 0.00000 0.00000 0.00021 0.00021 0.97734 D17 1.06053 0.00001 0.00000 0.00037 0.00037 1.06090 D18 3.10525 0.00000 0.00000 0.00028 0.00028 3.10553 D19 -1.06759 0.00000 0.00000 0.00030 0.00030 -1.06729 D20 2.00986 0.00000 0.00000 -0.00011 -0.00011 2.00975 D21 -1.11381 0.00000 0.00000 -0.00014 -0.00014 -1.11394 D22 -0.10504 0.00000 0.00000 -0.00009 -0.00009 -0.10512 D23 3.05448 0.00000 0.00000 -0.00011 -0.00011 3.05437 D24 -2.17156 0.00000 0.00000 -0.00016 -0.00016 -2.17172 D25 0.98796 -0.00001 0.00000 -0.00019 -0.00019 0.98777 D26 -3.12670 0.00000 0.00000 0.00009 0.00009 -3.12661 D27 0.01786 0.00000 0.00000 0.00003 0.00003 0.01789 D28 -0.00373 0.00000 0.00000 0.00012 0.00012 -0.00362 D29 3.14083 0.00000 0.00000 0.00006 0.00006 3.14088 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000379 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-1.534399D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,5) 1.077 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0836 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5523 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8621 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8069 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3308 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.6999 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.7526 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5396 -DE/DX = 0.0 ! ! A7 A(2,6,7) 109.6125 -DE/DX = 0.0 ! ! A8 A(2,6,8) 110.3056 -DE/DX = 0.0 ! ! A9 A(2,6,9) 111.3737 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6829 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.7752 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.0027 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0027 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7752 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3737 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6829 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.3056 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6125 -DE/DX = 0.0 ! ! A19 A(9,12,13) 124.7526 -DE/DX = 0.0 ! ! A20 A(9,12,14) 115.5396 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6999 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8621 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8069 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3308 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -0.2138 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -179.1468 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 179.9562 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 1.0232 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -124.4214 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -6.0181 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) 115.1563 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) 56.6059 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) 175.0091 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) -63.8164 -DE/DX = 0.0 ! ! D11 D(2,6,9,10) -61.1685 -DE/DX = 0.0 ! ! D12 D(2,6,9,11) 55.9854 -DE/DX = 0.0 ! ! D13 D(2,6,9,12) 176.8993 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 177.9177 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -64.9284 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 55.9854 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 60.7638 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 177.9177 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -61.1685 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 115.1563 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -63.8164 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -6.0181 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 175.0091 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -124.4214 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 56.6059 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -179.1468 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) 1.0232 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.2138 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.9562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002066 2.821381 -0.617345 2 6 0 0.088656 1.929622 0.346696 3 1 0 0.479420 3.780194 -0.546835 4 1 0 -0.552937 2.630297 -1.517448 5 1 0 0.654750 2.156676 1.234369 6 6 0 -0.539322 0.558159 0.308680 7 1 0 -1.179628 0.425907 1.176917 8 1 0 -1.157152 0.451828 -0.575194 9 6 0 0.539322 -0.558159 0.308680 10 1 0 1.157152 -0.451828 -0.575194 11 1 0 1.179628 -0.425907 1.176917 12 6 0 -0.088656 -1.929622 0.346696 13 6 0 -0.002066 -2.821381 -0.617345 14 1 0 -0.654750 -2.156676 1.234369 15 1 0 -0.479420 -3.780194 -0.546835 16 1 0 0.552937 -2.630297 -1.517448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316095 0.000000 3 H 1.073388 2.091820 0.000000 4 H 1.074583 2.092276 1.824860 0.000000 5 H 2.072842 1.077023 2.416452 3.042256 0.000000 6 C 2.504555 1.508878 3.485865 2.762008 2.199537 7 H 3.217774 2.135174 4.120073 3.537185 2.522658 8 H 2.638247 2.141447 3.709069 2.449213 3.076363 9 C 3.545060 2.528557 4.422307 3.833278 2.870636 10 H 3.471296 2.768189 4.286040 3.648526 3.214221 11 H 3.892416 2.725436 4.599228 4.427388 2.636007 12 C 4.848674 3.863315 5.807160 4.948076 4.247169 13 C 5.642763 4.848674 6.619486 5.552876 5.351757 14 H 5.351757 4.247169 6.301226 5.522497 4.507748 15 H 6.619486 5.807160 7.620948 6.483972 6.301226 16 H 5.552876 4.948076 6.483972 5.375575 5.522497 6 7 8 9 10 6 C 0.000000 7 H 1.086884 0.000000 8 H 1.083630 1.752447 0.000000 9 C 1.552300 2.162639 2.163176 0.000000 10 H 2.163176 3.049730 2.484471 1.083630 0.000000 11 H 2.162639 2.508320 3.049730 1.086884 1.752447 12 C 2.528557 2.725436 2.768189 1.508878 2.141447 13 C 3.545060 3.892416 3.471296 2.504555 2.638247 14 H 2.870636 2.636007 3.214221 2.199537 3.076363 15 H 4.422307 4.599228 4.286040 3.485865 3.709069 16 H 3.833278 4.427388 3.648526 2.762008 2.449213 11 12 13 14 15 11 H 0.000000 12 C 2.135174 0.000000 13 C 3.217774 1.316095 0.000000 14 H 2.522658 1.077023 2.072842 0.000000 15 H 4.120073 2.091820 1.073388 2.416452 0.000000 16 H 3.537185 2.092276 1.074583 3.042256 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051799 2.820906 0.617345 2 6 0 -0.051799 1.930963 -0.346696 3 1 0 -0.407162 3.788658 0.546835 4 1 0 0.603054 2.619261 1.517448 5 1 0 -0.613455 2.168783 -1.234369 6 6 0 0.549880 0.547760 -0.308680 7 1 0 1.187544 0.403308 -1.176917 8 1 0 1.165567 0.429653 0.575194 9 6 0 -0.549880 -0.547760 -0.308680 10 1 0 -1.165567 -0.429653 0.575194 11 1 0 -1.187544 -0.403308 -1.176917 12 6 0 0.051799 -1.930963 -0.346696 13 6 0 -0.051799 -2.820906 0.617345 14 1 0 0.613455 -2.168783 -1.234369 15 1 0 0.407162 -3.788658 0.546835 16 1 0 -0.603054 -2.619261 1.517448 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171187 1.4219920 1.3774985 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RHF|3-21G|C6H10|MTN113|07-Dec-2015 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.002 06641,2.82138092,-0.61734475|C,0.08865575,1.92962214,0.34669627|H,0.47 942014,3.78019407,-0.5468346|H,-0.55293741,2.63029706,-1.51744788|H,0. 65474979,2.15667585,1.23436909|C,-0.53932174,0.55815871,0.30868015|H,- 1.17962756,0.42590688,1.17691727|H,-1.15715193,0.45182805,-0.57519389| C,0.53932174,-0.55815871,0.30868015|H,1.15715193,-0.45182805,-0.575193 89|H,1.17962756,-0.42590688,1.17691727|C,-0.08865575,-1.92962214,0.346 69627|C,-0.00206641,-2.82138092,-0.61734475|H,-0.65474979,-2.15667585, 1.23436909|H,-0.47942014,-3.78019407,-0.5468345999|H,0.55293741,-2.630 29706,-1.51744788||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6926024| RMSD=5.898e-009|RMSF=1.824e-005|Dipole=0.,0.,0.0795188|Quadrupole=-1.2 590154,-0.136729,1.3957444,1.3893907,0.,0.|PG=C02 [X(C6H10)]||@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 14:44:34 2015.