Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tam10/Documents/CompLab/DA/Cope/Gau-5070.inp" -scrdir="/Users/tam10/Documents/CompLab/DA/Cope/" Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 5088. 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: EM64M-G09RevD.01 24-Apr-2013 9-Nov-2015 ****************************************** %chk=anti2.chk -------------------------------- # 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 2.95637 -0.21882 0.14668 H 2.97525 -1.29329 0.15417 H 3.87298 0.27493 0.40777 C 1.87025 0.45405 -0.16934 H 1.89019 1.53079 -0.16611 C 0.54397 -0.17017 -0.52723 H 0.2103 0.19635 -1.49303 H 0.64957 -1.24724 -0.6015 C -0.54397 0.17021 0.52722 H -0.64958 1.24727 0.60148 H -0.21029 -0.1963 1.49302 C -1.87025 -0.45405 0.16935 H -1.89015 -1.53079 0.16614 C -2.95638 0.21879 -0.14667 H -2.97529 1.29325 -0.15415 H -3.87298 -0.27499 -0.40776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3162 estimate D2E/DX2 ! ! R4 R(4,5) 1.0769 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0856 estimate D2E/DX2 ! ! R7 R(6,8) 1.0848 estimate D2E/DX2 ! ! R8 R(6,9) 1.5528 estimate D2E/DX2 ! ! R9 R(9,10) 1.0848 estimate D2E/DX2 ! ! R10 R(9,11) 1.0856 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3162 estimate D2E/DX2 ! ! R14 R(14,15) 1.0747 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3094 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8243 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.866 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6799 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.8065 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5053 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9693 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.9635 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3509 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.7123 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3475 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4106 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4108 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3473 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3509 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.7123 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9641 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9688 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5052 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.8066 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.68 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8242 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8659 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3095 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9693 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.1235 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1879 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.095 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -125.2085 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -6.7588 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 114.6831 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 55.8435 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 174.2932 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -64.2649 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.2374 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -58.9373 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -179.9982 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -62.8243 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -179.999 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.94 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -179.9991 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 62.8262 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.2347 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 64.2645 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -114.6836 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -174.2928 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 6.7591 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -55.8432 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 125.2087 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.1256 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.0941 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9671 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.1868 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 2.956371 -0.218823 0.146681 2 1 0 2.975249 -1.293289 0.154174 3 1 0 3.872984 0.274927 0.407765 4 6 0 1.870254 0.454045 -0.169341 5 1 0 1.890185 1.530792 -0.166113 6 6 0 0.543965 -0.170170 -0.527231 7 1 0 0.210297 0.196348 -1.493032 8 1 0 0.649567 -1.247235 -0.601503 9 6 0 -0.543965 0.170208 0.527215 10 1 0 -0.649581 1.247271 0.601479 11 1 0 -0.210286 -0.196296 1.493017 12 6 0 -1.870245 -0.454045 0.169347 13 1 0 -1.890149 -1.530794 0.166138 14 6 0 -2.956380 0.218789 -0.146674 15 1 0 -2.975294 1.293253 -0.154151 16 1 0 -3.872979 -0.274990 -0.407755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074658 0.000000 3 H 1.073375 1.824702 0.000000 4 C 1.316158 2.092571 2.091904 0.000000 5 H 2.072618 3.042266 2.416200 1.076936 0.000000 6 C 2.505240 2.763485 3.486359 1.508898 2.199088 7 H 3.225205 3.546444 4.127285 2.138697 2.522594 8 H 2.634152 2.445806 3.704864 2.138035 3.073456 9 C 3.542387 3.829602 4.419805 2.528677 2.873496 10 H 3.919077 4.449036 4.629965 2.751897 2.668331 11 H 3.441053 3.625400 4.251225 2.741354 3.185518 12 C 4.832397 4.917659 5.794215 3.864022 4.265319 13 H 5.020996 4.871206 6.044230 4.265297 4.875923 14 C 5.936176 6.128712 6.852063 4.832417 5.021048 15 H 6.128746 6.495708 6.946341 4.917706 4.871289 16 H 6.852049 6.946288 7.808164 5.794226 6.044278 6 7 8 9 10 6 C 0.000000 7 H 1.085560 0.000000 8 H 1.084775 1.752631 0.000000 9 C 1.552838 2.156616 2.169716 0.000000 10 H 2.169718 2.496158 3.059005 1.084774 0.000000 11 H 2.156613 3.040978 2.496164 1.085560 1.752628 12 C 2.528679 2.741381 2.751874 1.508900 2.138045 13 H 2.873494 3.185551 2.668302 2.199090 3.073463 14 C 3.542390 3.441079 3.919050 2.505241 2.634166 15 H 3.829619 3.625437 4.449025 2.763485 2.445819 16 H 4.419803 4.251250 4.629927 3.486360 3.704879 11 12 13 14 15 11 H 0.000000 12 C 2.138691 0.000000 13 H 2.522584 1.076938 0.000000 14 C 3.225200 1.316155 2.072617 0.000000 15 H 3.546433 2.092566 3.042263 1.074656 0.000000 16 H 4.127281 2.091901 2.416198 1.073375 1.824703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956371 0.218823 -0.146681 2 1 0 2.975249 1.293289 -0.154174 3 1 0 3.872984 -0.274927 -0.407765 4 6 0 1.870254 -0.454045 0.169341 5 1 0 1.890185 -1.530792 0.166113 6 6 0 0.543965 0.170170 0.527231 7 1 0 0.210297 -0.196348 1.493032 8 1 0 0.649567 1.247235 0.601503 9 6 0 -0.543965 -0.170208 -0.527215 10 1 0 -0.649581 -1.247271 -0.601479 11 1 0 -0.210286 0.196296 -1.493017 12 6 0 -1.870245 0.454045 -0.169347 13 1 0 -1.890149 1.530794 -0.166138 14 6 0 -2.956380 -0.218789 0.146674 15 1 0 -2.975294 -1.293253 0.154151 16 1 0 -3.872979 0.274990 0.407755 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9063947 1.3638121 1.3465765 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 213.0933295887 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 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=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) = -231.692535262 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0018 ********************************************************************** 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 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76233 -0.75261 -0.65913 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52798 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46365 -0.37254 -0.35298 Alpha virt. eigenvalues -- 0.18371 0.19660 0.28204 0.28621 0.30478 Alpha virt. eigenvalues -- 0.32311 0.33425 0.34210 0.37390 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43788 0.51320 0.53016 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85538 0.90360 0.92873 Alpha virt. eigenvalues -- 0.94065 0.98693 0.99996 1.01562 1.01846 Alpha virt. eigenvalues -- 1.09462 1.10510 1.11892 1.12369 1.12454 Alpha virt. eigenvalues -- 1.19319 1.21499 1.27303 1.30311 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36847 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43027 1.46180 1.62115 1.66279 1.72138 Alpha virt. eigenvalues -- 1.76259 1.81093 1.98569 2.16357 2.22778 Alpha virt. eigenvalues -- 2.52943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195550 0.399800 0.396008 0.544582 -0.040977 -0.080097 2 H 0.399800 0.469528 -0.021668 -0.054801 0.002309 -0.001950 3 H 0.396008 -0.021668 0.466154 -0.051142 -0.002115 0.002628 4 C 0.544582 -0.054801 -0.051142 5.268824 0.398237 0.273835 5 H -0.040977 0.002309 -0.002115 0.398237 0.459306 -0.040152 6 C -0.080097 -0.001950 0.002628 0.273835 -0.040152 5.462905 7 H 0.000950 0.000058 -0.000059 -0.045522 -0.000551 0.382644 8 H 0.001784 0.002263 0.000055 -0.049639 0.002211 0.391653 9 C 0.000762 0.000056 -0.000070 -0.082155 -0.000139 0.234622 10 H 0.000182 0.000003 0.000000 -0.000106 0.001404 -0.043493 11 H 0.000917 0.000061 -0.000010 0.000961 0.000209 -0.049121 12 C -0.000055 -0.000001 0.000001 0.004458 -0.000032 -0.082154 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000139 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.000950 0.001784 0.000762 0.000182 0.000917 -0.000055 2 H 0.000058 0.002263 0.000056 0.000003 0.000061 -0.000001 3 H -0.000059 0.000055 -0.000070 0.000000 -0.000010 0.000001 4 C -0.045522 -0.049639 -0.082155 -0.000106 0.000961 0.004458 5 H -0.000551 0.002211 -0.000139 0.001404 0.000209 -0.000032 6 C 0.382644 0.391653 0.234622 -0.043493 -0.049121 -0.082154 7 H 0.500998 -0.022579 -0.049120 -0.001045 0.003367 0.000961 8 H -0.022579 0.499282 -0.043493 0.002813 -0.001045 -0.000106 9 C -0.049120 -0.043493 5.462905 0.391653 0.382643 0.273837 10 H -0.001045 0.002813 0.391653 0.499281 -0.022579 -0.049637 11 H 0.003367 -0.001045 0.382643 -0.022579 0.501000 -0.045523 12 C 0.000961 -0.000106 0.273837 -0.049637 -0.045523 5.268822 13 H 0.000209 0.001404 -0.040151 0.002211 -0.000551 0.398237 14 C 0.000917 0.000182 -0.080097 0.001784 0.000950 0.544580 15 H 0.000061 0.000003 -0.001950 0.002263 0.000058 -0.054801 16 H -0.000010 0.000000 0.002628 0.000055 -0.000059 -0.051142 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000139 0.000763 0.000056 -0.000070 7 H 0.000209 0.000917 0.000061 -0.000010 8 H 0.001404 0.000182 0.000003 0.000000 9 C -0.040151 -0.080097 -0.001950 0.002628 10 H 0.002211 0.001784 0.002263 0.000055 11 H -0.000551 0.000950 0.000058 -0.000059 12 C 0.398237 0.544580 -0.054801 -0.051142 13 H 0.459306 -0.040977 0.002309 -0.002115 14 C -0.040977 5.195551 0.399800 0.396008 15 H 0.002309 0.399800 0.469527 -0.021668 16 H -0.002115 0.396008 -0.021668 0.466154 Mulliken charges: 1 1 C -0.419407 2 H 0.204342 3 H 0.210218 4 C -0.207444 5 H 0.220288 6 C -0.451929 7 H 0.228722 8 H 0.215210 9 C -0.451929 10 H 0.215210 11 H 0.228722 12 C -0.207444 13 H 0.220288 14 C -0.419407 15 H 0.204342 16 H 0.210218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004847 4 C 0.012844 6 C -0.007997 9 C -0.007997 12 C 0.012844 14 C -0.004848 Electronic spatial extent (au): = 910.2956 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= -38.8991 YY= -36.1950 ZZ= -42.0925 XY= 0.0376 XZ= -1.6259 YZ= -0.2399 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1631 YY= 2.8672 ZZ= -3.0303 XY= 0.0376 XZ= -1.6259 YZ= -0.2399 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 0.0000 ZZZ= 0.0001 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0002 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1820 YYYY= -93.2301 ZZZZ= -87.8059 XXXY= -3.9068 XXXZ= -36.2159 YYYX= 1.7155 YYYZ= -0.1334 ZZZX= -1.0212 ZZZY= -1.3272 XXYY= -183.2076 XXZZ= -217.9015 YYZZ= -33.4099 XXYZ= 1.2282 YYXZ= -0.6165 ZZXY= 0.2023 N-N= 2.130933295887D+02 E-N=-9.643615111401D+02 KE= 2.312827710191D+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 0.000005882 0.000013659 -0.000040323 2 1 -0.000007247 0.000004269 0.000020528 3 1 0.000002369 -0.000001339 0.000001948 4 6 -0.000007633 -0.000013666 0.000046310 5 1 0.000004065 -0.000001764 -0.000000653 6 6 0.000038851 -0.000005713 -0.000046019 7 1 -0.000017462 0.000000600 0.000005070 8 1 -0.000015287 0.000007536 0.000007508 9 6 -0.000039829 0.000002945 0.000047494 10 1 0.000014403 -0.000006917 -0.000008053 11 1 0.000018114 -0.000000482 -0.000004596 12 6 0.000011533 0.000012546 -0.000046111 13 1 -0.000003433 0.000002848 -0.000000506 14 6 -0.000009514 -0.000013128 0.000041109 15 1 0.000007485 -0.000003195 -0.000022454 16 1 -0.000002296 0.000001803 -0.000001252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047494 RMS 0.000019679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023919 RMS 0.000008730 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 0.00648 0.00648 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04205 Eigenvalues --- 0.04205 0.05449 0.05449 0.09093 0.09093 Eigenvalues --- 0.12676 0.12676 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27411 0.31461 0.31462 Eigenvalues --- 0.35331 0.35331 0.35423 0.35424 0.36367 Eigenvalues --- 0.36367 0.36648 0.36648 0.36807 0.36807 Eigenvalues --- 0.62898 0.62899 RFO step: Lambda=-9.24136950D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023579 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 0.00000 0.00000 -0.00001 -0.00001 2.03080 R2 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 R3 2.48718 -0.00001 0.00000 -0.00002 -0.00002 2.48716 R4 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R5 2.85140 0.00000 0.00000 0.00002 0.00002 2.85142 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.04993 -0.00001 0.00000 -0.00003 -0.00003 2.04990 R8 2.93444 0.00001 0.00000 0.00002 0.00002 2.93446 R9 2.04993 -0.00001 0.00000 -0.00002 -0.00002 2.04990 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05142 R11 2.85141 0.00000 0.00000 0.00001 0.00001 2.85142 R12 2.03512 0.00000 0.00000 -0.00001 -0.00001 2.03511 R13 2.48717 -0.00001 0.00000 -0.00001 -0.00001 2.48716 R14 2.03081 0.00000 0.00000 -0.00001 -0.00001 2.03080 R15 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A1 2.02998 0.00000 0.00000 0.00000 -0.00001 2.02998 A2 2.12623 0.00000 0.00000 -0.00002 -0.00002 2.12621 A3 2.12696 0.00000 0.00000 0.00003 0.00003 2.12699 A4 2.08881 -0.00001 0.00000 -0.00005 -0.00005 2.08876 A5 2.17828 0.00001 0.00000 0.00006 0.00006 2.17834 A6 2.01595 0.00000 0.00000 0.00000 0.00000 2.01595 A7 1.91933 0.00001 0.00000 0.00015 0.00015 1.91947 A8 1.91922 0.00001 0.00000 0.00011 0.00011 1.91934 A9 1.94344 -0.00001 0.00000 -0.00007 -0.00007 1.94337 A10 1.87994 0.00000 0.00000 0.00004 0.00004 1.87997 A11 1.89102 -0.00001 0.00000 -0.00010 -0.00010 1.89092 A12 1.90958 -0.00001 0.00000 -0.00013 -0.00013 1.90945 A13 1.90958 -0.00001 0.00000 -0.00013 -0.00013 1.90945 A14 1.89102 -0.00001 0.00000 -0.00010 -0.00010 1.89092 A15 1.94344 -0.00001 0.00000 -0.00007 -0.00007 1.94337 A16 1.87993 0.00000 0.00000 0.00004 0.00004 1.87997 A17 1.91924 0.00001 0.00000 0.00010 0.00010 1.91933 A18 1.91932 0.00002 0.00000 0.00016 0.00016 1.91948 A19 2.01595 0.00000 0.00000 0.00000 0.00000 2.01594 A20 2.17829 0.00001 0.00000 0.00006 0.00006 2.17835 A21 2.08881 -0.00001 0.00000 -0.00005 -0.00005 2.08876 A22 2.12623 0.00000 0.00000 -0.00002 -0.00002 2.12622 A23 2.12696 0.00000 0.00000 0.00003 0.00003 2.12699 A24 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02998 D1 -3.14106 -0.00002 0.00000 -0.00038 -0.00038 -3.14144 D2 0.01961 -0.00002 0.00000 -0.00079 -0.00079 0.01882 D3 -0.00328 0.00000 0.00000 0.00024 0.00024 -0.00304 D4 -3.12580 0.00000 0.00000 -0.00017 -0.00017 -3.12597 D5 -2.18530 -0.00001 0.00000 -0.00011 -0.00011 -2.18541 D6 -0.11796 0.00001 0.00000 0.00009 0.00009 -0.11787 D7 2.00160 0.00000 0.00000 -0.00004 -0.00004 2.00156 D8 0.97465 -0.00001 0.00000 -0.00050 -0.00050 0.97415 D9 3.04199 0.00000 0.00000 -0.00030 -0.00030 3.04169 D10 -1.12163 -0.00001 0.00000 -0.00043 -0.00043 -1.12206 D11 1.01643 0.00000 0.00000 -0.00003 -0.00003 1.01640 D12 -1.02865 0.00001 0.00000 0.00004 0.00004 -1.02860 D13 -3.14156 0.00000 0.00000 -0.00005 -0.00005 3.14158 D14 -1.09649 -0.00001 0.00000 -0.00011 -0.00011 -1.09660 D15 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D16 1.02870 -0.00001 0.00000 -0.00012 -0.00012 1.02858 D17 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D18 1.09652 0.00001 0.00000 0.00006 0.00006 1.09658 D19 -1.01639 0.00000 0.00000 -0.00004 -0.00004 -1.01642 D20 1.12163 0.00001 0.00000 0.00045 0.00045 1.12207 D21 -2.00161 0.00000 0.00000 0.00006 0.00006 -2.00155 D22 -3.04198 -0.00001 0.00000 0.00030 0.00030 -3.04168 D23 0.11797 -0.00001 0.00000 -0.00009 -0.00009 0.11788 D24 -0.97465 0.00001 0.00000 0.00051 0.00051 -0.97414 D25 2.18530 0.00001 0.00000 0.00012 0.00012 2.18542 D26 -0.01965 0.00002 0.00000 0.00084 0.00084 -0.01881 D27 3.12578 0.00000 0.00000 0.00019 0.00019 3.12597 D28 3.14102 0.00002 0.00000 0.00044 0.00044 3.14145 D29 0.00326 0.00000 0.00000 -0.00022 -0.00022 0.00304 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000924 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-4.620828D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3162 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3162 -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) 116.3094 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8243 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.866 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6799 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8065 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5053 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9693 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9635 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3509 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7123 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3475 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4106 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4108 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3473 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3509 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7123 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9641 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9688 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5052 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8066 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.68 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8242 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8659 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9693 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.1235 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1879 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.095 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.2085 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.7588 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6831 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.8435 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.2932 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.2649 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2374 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.9373 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0018 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8243 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.001 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.94 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0009 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8262 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2347 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.2645 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6836 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2928 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7591 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8432 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.2087 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.1256 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.0941 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9671 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1868 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956371 -0.218823 0.146681 2 1 0 2.975249 -1.293289 0.154174 3 1 0 3.872984 0.274927 0.407765 4 6 0 1.870254 0.454045 -0.169341 5 1 0 1.890185 1.530792 -0.166113 6 6 0 0.543965 -0.170170 -0.527231 7 1 0 0.210297 0.196348 -1.493032 8 1 0 0.649567 -1.247235 -0.601503 9 6 0 -0.543965 0.170208 0.527215 10 1 0 -0.649581 1.247271 0.601479 11 1 0 -0.210286 -0.196296 1.493017 12 6 0 -1.870245 -0.454045 0.169347 13 1 0 -1.890149 -1.530794 0.166138 14 6 0 -2.956380 0.218789 -0.146674 15 1 0 -2.975294 1.293253 -0.154151 16 1 0 -3.872979 -0.274990 -0.407755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074658 0.000000 3 H 1.073375 1.824702 0.000000 4 C 1.316158 2.092571 2.091904 0.000000 5 H 2.072618 3.042266 2.416200 1.076936 0.000000 6 C 2.505240 2.763485 3.486359 1.508898 2.199088 7 H 3.225205 3.546444 4.127285 2.138697 2.522594 8 H 2.634152 2.445806 3.704864 2.138035 3.073456 9 C 3.542387 3.829602 4.419805 2.528677 2.873496 10 H 3.919077 4.449036 4.629965 2.751897 2.668331 11 H 3.441053 3.625400 4.251225 2.741354 3.185518 12 C 4.832397 4.917659 5.794215 3.864022 4.265319 13 H 5.020996 4.871206 6.044230 4.265297 4.875923 14 C 5.936176 6.128712 6.852063 4.832417 5.021048 15 H 6.128746 6.495708 6.946341 4.917706 4.871289 16 H 6.852049 6.946288 7.808164 5.794226 6.044278 6 7 8 9 10 6 C 0.000000 7 H 1.085560 0.000000 8 H 1.084775 1.752631 0.000000 9 C 1.552838 2.156616 2.169716 0.000000 10 H 2.169718 2.496158 3.059005 1.084774 0.000000 11 H 2.156613 3.040978 2.496164 1.085560 1.752628 12 C 2.528679 2.741381 2.751874 1.508900 2.138045 13 H 2.873494 3.185551 2.668302 2.199090 3.073463 14 C 3.542390 3.441079 3.919050 2.505241 2.634166 15 H 3.829619 3.625437 4.449025 2.763485 2.445819 16 H 4.419803 4.251250 4.629927 3.486360 3.704879 11 12 13 14 15 11 H 0.000000 12 C 2.138691 0.000000 13 H 2.522584 1.076938 0.000000 14 C 3.225200 1.316155 2.072617 0.000000 15 H 3.546433 2.092566 3.042263 1.074656 0.000000 16 H 4.127281 2.091901 2.416198 1.073375 1.824703 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.956371 0.218823 -0.146681 2 1 0 2.975249 1.293289 -0.154174 3 1 0 3.872984 -0.274927 -0.407765 4 6 0 1.870254 -0.454045 0.169341 5 1 0 1.890185 -1.530792 0.166113 6 6 0 0.543965 0.170170 0.527231 7 1 0 0.210297 -0.196348 1.493032 8 1 0 0.649567 1.247235 0.601503 9 6 0 -0.543965 -0.170208 -0.527215 10 1 0 -0.649581 -1.247271 -0.601479 11 1 0 -0.210286 0.196296 -1.493017 12 6 0 -1.870245 0.454045 -0.169347 13 1 0 -1.890149 1.530794 -0.166138 14 6 0 -2.956380 -0.218789 0.146674 15 1 0 -2.975294 -1.293253 0.154151 16 1 0 -3.872979 0.274990 0.407755 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9063947 1.3638121 1.3465765 1\1\GINC-DYN231-198\FOpt\RHF\3-21G\C6H10\TAM10\09-Nov-2015\0\\# opt hf /3-21g geom=connectivity\\Title Card Required\\0,1\C,2.956371,-0.21882 3,0.146681\H,2.975249,-1.293289,0.154174\H,3.872984,0.274927,0.407765\ C,1.870254,0.454045,-0.169341\H,1.890185,1.530792,-0.166113\C,0.543965 ,-0.17017,-0.527231\H,0.210297,0.196348,-1.493032\H,0.649567,-1.247235 ,-0.601503\C,-0.543965,0.170208,0.527215\H,-0.649581,1.247271,0.601479 \H,-0.210286,-0.196296,1.493017\C,-1.870245,-0.454045,0.169347\H,-1.89 0149,-1.530794,0.166138\C,-2.95638,0.218789,-0.146674\H,-2.975294,1.29 3253,-0.154151\H,-3.872979,-0.27499,-0.407755\\Version=EM64M-G09RevD.0 1\State=1-A\HF=-231.6925353\RMSD=4.107e-09\RMSF=1.968e-05\Dipole=-0.00 00004,0.0000023,0.0000067\Quadrupole=0.1212669,2.1317003,-2.2529673,-0 .0279426,1.2087923,-0.1783744\PG=C01 [X(C6H10)]\\@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 9 15:55:32 2015.