Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tam10/Documents/CompLab/DA/Cope/Gau-4913.inp" -scrdir="/Users/tam10/Documents/CompLab/DA/Cope/" Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 4931. 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=gauche2.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 -2.72771 -0.36633 0.19688 H -3.16728 0.57062 0.4868 H -3.33763 -1.23935 0.33138 C -1.51062 -0.43855 -0.29948 H -1.11003 -1.39537 -0.58429 C -0.59766 0.74764 -0.49739 H -0.20051 0.74287 -1.50733 H -1.16236 1.6641 -0.36462 C 0.59774 0.74774 0.49752 H 1.13118 -0.19182 0.40228 H 1.2755 1.54714 0.21592 C 0.15451 0.93131 1.92916 H -0.22182 1.90581 2.1857 C 0.19373 -0.01146 2.84707 H 0.56902 -0.99568 2.63349 H -0.14409 0.16087 3.85128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3164 estimate D2E/DX2 ! ! R4 R(4,5) 1.0757 estimate D2E/DX2 ! ! R5 R(4,6) 1.5099 estimate D2E/DX2 ! ! R6 R(6,7) 1.0852 estimate D2E/DX2 ! ! R7 R(6,8) 1.0846 estimate D2E/DX2 ! ! R8 R(6,9) 1.5553 estimate D2E/DX2 ! ! R9 R(9,10) 1.0846 estimate D2E/DX2 ! ! R10 R(9,11) 1.0852 estimate D2E/DX2 ! ! R11 R(9,12) 1.5099 estimate D2E/DX2 ! ! R12 R(12,13) 1.0757 estimate D2E/DX2 ! ! R13 R(12,14) 1.3164 estimate D2E/DX2 ! ! R14 R(14,15) 1.0748 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2837 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8481 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8678 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.5337 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.4282 estimate D2E/DX2 ! ! A6 A(5,4,6) 116.036 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.8654 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4486 estimate D2E/DX2 ! ! A9 A(4,6,9) 112.3924 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.9491 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3028 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.7725 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.7713 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3049 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.3918 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.9491 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.448 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.8659 estimate D2E/DX2 ! ! A19 A(9,12,13) 116.0384 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.4255 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.5339 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.848 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8683 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2834 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.5431 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0068 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.2377 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.2124 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -129.8777 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -11.513 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 109.458 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 50.6548 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 169.0195 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -70.0095 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 55.6263 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 172.7084 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -65.73 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -65.9337 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 51.1483 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 172.7099 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 176.9847 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -65.9333 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 55.6283 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -70.0462 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 109.4181 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 168.9852 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -11.5505 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 50.6206 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -129.9151 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.0098 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.2066 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.5434 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.2403 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 -2.727712 -0.366329 0.196878 2 1 0 -3.167281 0.570618 0.486801 3 1 0 -3.337631 -1.239349 0.331378 4 6 0 -1.510615 -0.438545 -0.299480 5 1 0 -1.110034 -1.395370 -0.584290 6 6 0 -0.597659 0.747643 -0.497393 7 1 0 -0.200505 0.742868 -1.507325 8 1 0 -1.162357 1.664100 -0.364622 9 6 0 0.597743 0.747740 0.497524 10 1 0 1.131175 -0.191824 0.402285 11 1 0 1.275498 1.547144 0.215919 12 6 0 0.154514 0.931310 1.929165 13 1 0 -0.221815 1.905809 2.185702 14 6 0 0.193732 -0.011463 2.847072 15 1 0 0.569024 -0.995682 2.633490 16 1 0 -0.144085 0.160867 3.851283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074777 0.000000 3 H 1.073432 1.824597 0.000000 4 C 1.316401 2.093129 2.092189 0.000000 5 H 2.070273 3.040495 2.413499 1.075684 0.000000 6 C 2.502014 2.757342 3.484601 1.509868 2.205127 7 H 3.243671 3.578822 4.141446 2.137993 2.500260 8 H 2.624550 2.437282 3.694083 2.132286 3.067792 9 C 3.519970 3.769203 4.411723 2.547089 2.946141 10 H 3.868288 4.366370 4.590486 2.744522 2.728529 11 H 4.437052 4.556892 5.390625 3.459917 3.871626 12 C 3.604429 3.639345 4.411322 3.100970 3.651024 13 H 3.923972 3.653049 4.799880 3.651456 4.399951 14 C 3.960340 4.148024 4.506323 3.603885 3.922913 15 H 4.147484 4.584925 4.541040 3.638353 3.651450 16 H 4.506411 4.541734 4.954702 4.410842 4.798879 6 7 8 9 10 6 C 0.000000 7 H 1.085227 0.000000 8 H 1.084622 1.754878 0.000000 9 C 1.555264 2.157926 2.163553 0.000000 10 H 2.163536 2.508711 3.048424 1.084620 0.000000 11 H 2.157947 2.407284 2.508754 1.085219 1.754870 12 C 2.547092 3.459915 2.744556 1.509883 2.132290 13 H 2.946457 3.871865 2.728955 2.205163 3.067772 14 C 3.519657 4.436802 3.868006 2.501997 2.624560 15 H 3.768655 4.556432 4.365867 2.757298 2.437310 16 H 4.411464 5.390416 4.590255 3.484599 3.694086 11 12 13 14 15 11 H 0.000000 12 C 2.138006 0.000000 13 H 2.500127 1.075678 0.000000 14 C 3.243831 1.316402 2.070271 0.000000 15 H 3.579067 2.093130 3.040492 1.074778 0.000000 16 H 4.141600 2.092196 2.413509 1.073432 1.824596 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 1.965705 -1.073661 -0.240922 2 1 0 1.881215 -1.128708 -1.310958 3 1 0 2.466055 -1.893066 0.239162 4 6 0 1.485941 -0.055849 0.442303 5 1 0 1.597713 -0.035400 1.511969 6 6 0 0.758544 1.116746 -0.170571 7 1 0 1.188614 2.046117 0.188630 8 1 0 0.873852 1.089781 -1.248709 9 6 0 -0.758825 1.116709 0.170658 10 1 0 -0.874109 1.089636 1.248794 11 1 0 -1.188954 2.046083 -0.188444 12 6 0 -1.486177 -0.055888 -0.442302 13 1 0 -1.598504 -0.035112 -1.511898 14 6 0 -1.965225 -1.074105 0.240824 15 1 0 -1.880160 -1.129484 1.310798 16 1 0 -2.465493 -1.893551 -0.239278 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2372596 2.4457328 1.8944849 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1985441143 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 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=4723001. 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) = -231.690929123 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -- -11.16852 -11.16837 -11.16791 -11.16765 -11.15407 Alpha occ. eigenvalues -- -11.15404 -1.09754 -1.04646 -0.97553 -0.86499 Alpha occ. eigenvalues -- -0.75686 -0.75294 -0.65100 -0.63648 -0.59962 Alpha occ. eigenvalues -- -0.58724 -0.55870 -0.51834 -0.50406 -0.46912 Alpha occ. eigenvalues -- -0.46686 -0.35881 -0.35684 Alpha virt. eigenvalues -- 0.18684 0.19686 0.28819 0.29323 0.30502 Alpha virt. eigenvalues -- 0.32726 0.33243 0.35590 0.36984 0.37507 Alpha virt. eigenvalues -- 0.38380 0.38507 0.43745 0.50227 0.52894 Alpha virt. eigenvalues -- 0.59457 0.61655 0.85184 0.88679 0.93282 Alpha virt. eigenvalues -- 0.94058 0.95501 1.02157 1.03529 1.05552 Alpha virt. eigenvalues -- 1.08540 1.09496 1.11250 1.12129 1.15311 Alpha virt. eigenvalues -- 1.19835 1.21411 1.28743 1.30545 1.34637 Alpha virt. eigenvalues -- 1.34760 1.37212 1.39915 1.40167 1.44455 Alpha virt. eigenvalues -- 1.45853 1.50883 1.61823 1.62983 1.64954 Alpha virt. eigenvalues -- 1.71315 1.79189 1.97684 2.16710 2.29015 Alpha virt. eigenvalues -- 2.48745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.186031 0.399712 0.396033 0.545189 -0.041407 -0.081104 2 H 0.399712 0.470732 -0.021883 -0.054398 0.002325 -0.002075 3 H 0.396033 -0.021883 0.468524 -0.051032 -0.002127 0.002621 4 C 0.545189 -0.054398 -0.051032 5.270914 0.398985 0.274455 5 H -0.041407 0.002325 -0.002127 0.398985 0.461487 -0.039411 6 C -0.081104 -0.002075 0.002621 0.274455 -0.039411 5.453243 7 H 0.001551 0.000058 -0.000060 -0.046597 -0.000871 0.387479 8 H 0.001521 0.002377 0.000057 -0.050869 0.002241 0.391139 9 C 0.000441 -0.000014 -0.000067 -0.088687 0.000233 0.242770 10 H 0.000154 0.000008 0.000001 -0.001402 0.001483 -0.043067 11 H -0.000047 0.000000 0.000001 0.003812 -0.000037 -0.044652 12 C 0.000986 0.000166 0.000013 -0.001633 0.000088 -0.088693 13 H -0.000007 0.000042 0.000000 0.000088 0.000007 0.000234 14 C 0.000299 0.000018 0.000025 0.000988 -0.000007 0.000439 15 H 0.000018 0.000002 0.000000 0.000166 0.000042 -0.000014 16 H 0.000025 0.000000 0.000000 0.000013 0.000000 -0.000067 7 8 9 10 11 12 1 C 0.001551 0.001521 0.000441 0.000154 -0.000047 0.000986 2 H 0.000058 0.002377 -0.000014 0.000008 0.000000 0.000166 3 H -0.000060 0.000057 -0.000067 0.000001 0.000001 0.000013 4 C -0.046597 -0.050869 -0.088687 -0.001402 0.003812 -0.001633 5 H -0.000871 0.002241 0.000233 0.001483 -0.000037 0.000088 6 C 0.387479 0.391139 0.242770 -0.043067 -0.044652 -0.088693 7 H 0.504620 -0.022957 -0.044658 -0.001015 -0.001416 0.003813 8 H -0.022957 0.502517 -0.043061 0.003043 -0.001015 -0.001401 9 C -0.044658 -0.043061 5.453232 0.391140 0.387486 0.274461 10 H -0.001015 0.003043 0.391140 0.502521 -0.022958 -0.050868 11 H -0.001416 -0.001015 0.387486 -0.022958 0.504606 -0.046590 12 C 0.003813 -0.001401 0.274461 -0.050868 -0.046590 5.270944 13 H -0.000037 0.001481 -0.039404 0.002241 -0.000873 0.398989 14 C -0.000047 0.000154 -0.081117 0.001520 0.001553 0.545172 15 H 0.000000 0.000008 -0.002075 0.002377 0.000058 -0.054398 16 H 0.000001 0.000001 0.002621 0.000057 -0.000060 -0.051030 13 14 15 16 1 C -0.000007 0.000299 0.000018 0.000025 2 H 0.000042 0.000018 0.000002 0.000000 3 H 0.000000 0.000025 0.000000 0.000000 4 C 0.000088 0.000988 0.000166 0.000013 5 H 0.000007 -0.000007 0.000042 0.000000 6 C 0.000234 0.000439 -0.000014 -0.000067 7 H -0.000037 -0.000047 0.000000 0.000001 8 H 0.001481 0.000154 0.000008 0.000001 9 C -0.039404 -0.081117 -0.002075 0.002621 10 H 0.002241 0.001520 0.002377 0.000057 11 H -0.000873 0.001553 0.000058 -0.000060 12 C 0.398989 0.545172 -0.054398 -0.051030 13 H 0.461472 -0.041409 0.002325 -0.002126 14 C -0.041409 5.186044 0.399713 0.396032 15 H 0.002325 0.399713 0.470734 -0.021884 16 H -0.002126 0.396032 -0.021884 0.468523 Mulliken charges: 1 1 C -0.409394 2 H 0.202929 3 H 0.207896 4 C -0.199991 5 H 0.216967 6 C -0.453299 7 H 0.220135 8 H 0.214764 9 C -0.453302 10 H 0.214765 11 H 0.220131 12 C -0.200019 13 H 0.216974 14 C -0.409377 15 H 0.202926 16 H 0.207896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001431 4 C 0.016976 6 C -0.018400 9 C -0.018406 12 C 0.016955 14 C 0.001445 Electronic spatial extent (au): = 702.4088 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3282 Z= 0.0000 Tot= 0.3282 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1831 YY= -37.8192 ZZ= -36.3191 XY= -0.0009 XZ= 0.6352 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4093 YY= 0.9546 ZZ= 2.4547 XY= -0.0009 XZ= 0.6352 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0033 YYY= 0.1215 ZZZ= -0.0002 XYY= -0.0016 XXY= -6.4544 XXZ= -0.0061 XZZ= 0.0004 YZZ= -0.8886 YYZ= 0.0011 XYZ= 0.5756 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -644.1532 YYYY= -272.3463 ZZZZ= -93.4688 XXXY= -0.0161 XXXZ= 5.7392 YYYX= 0.0038 YYYZ= -0.0013 ZZZX= 0.2078 ZZZY= -0.0024 XXYY= -129.1658 XXZZ= -109.4885 YYZZ= -63.6256 XXYZ= 0.0014 YYXZ= 2.5141 ZZXY= -0.0013 N-N= 2.201985441143D+02 E-N=-9.786871940219D+02 KE= 2.312721614998D+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 0.000268804 -0.000206433 -0.001455320 2 1 0.000333187 -0.000301186 0.000319461 3 1 0.000024855 0.000002167 -0.000005885 4 6 -0.000693704 0.001460746 0.000207720 5 1 0.001302309 -0.000433365 0.000412499 6 6 -0.002212064 0.001806637 0.002833963 7 1 -0.000448372 0.000045465 -0.000583401 8 1 0.000007113 0.000515361 -0.001135532 9 6 -0.000657156 -0.003921850 0.000618145 10 1 0.001165949 0.000349681 -0.000272958 11 1 0.000640592 0.000098130 0.000349979 12 6 0.000786810 -0.001403378 -0.000322343 13 1 -0.000979078 0.000677202 -0.000805009 14 6 0.000976335 0.001127700 -0.000040986 15 1 -0.000515153 0.000167597 -0.000099329 16 1 -0.000000427 0.000015527 -0.000021006 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921850 RMS 0.001031971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001713287 RMS 0.000716759 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 0.00635 0.00635 0.01699 0.01699 Eigenvalues --- 0.03195 0.03195 0.03195 0.03195 0.04113 Eigenvalues --- 0.04113 0.05437 0.05437 0.09234 0.09234 Eigenvalues --- 0.12776 0.12776 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21991 Eigenvalues --- 0.22000 0.22000 0.27208 0.31362 0.31364 Eigenvalues --- 0.35370 0.35371 0.35442 0.35442 0.36521 Eigenvalues --- 0.36522 0.36633 0.36633 0.36800 0.36800 Eigenvalues --- 0.62836 0.62837 RFO step: Lambda=-7.66199224D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06998624 RMS(Int)= 0.00111263 Iteration 2 RMS(Cart)= 0.00310937 RMS(Int)= 0.00005043 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00005038 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03103 -0.00031 0.00000 -0.00085 -0.00085 2.03018 R2 2.02849 -0.00002 0.00000 -0.00005 -0.00005 2.02845 R3 2.48764 -0.00104 0.00000 -0.00165 -0.00165 2.48599 R4 2.03275 0.00076 0.00000 0.00208 0.00208 2.03483 R5 2.85324 -0.00123 0.00000 -0.00390 -0.00390 2.84934 R6 2.05078 0.00038 0.00000 0.00107 0.00107 2.05185 R7 2.04964 0.00029 0.00000 0.00082 0.00082 2.05046 R8 2.93902 0.00071 0.00000 0.00260 0.00260 2.94162 R9 2.04964 0.00029 0.00000 0.00083 0.00083 2.05046 R10 2.05077 0.00038 0.00000 0.00108 0.00108 2.05184 R11 2.85326 -0.00123 0.00000 -0.00391 -0.00391 2.84935 R12 2.03274 0.00076 0.00000 0.00209 0.00209 2.03482 R13 2.48764 -0.00104 0.00000 -0.00165 -0.00165 2.48599 R14 2.03104 -0.00031 0.00000 -0.00085 -0.00085 2.03018 R15 2.02849 -0.00002 0.00000 -0.00005 -0.00005 2.02845 A1 2.02953 0.00004 0.00000 0.00029 0.00027 2.02980 A2 2.12665 -0.00005 0.00000 -0.00030 -0.00031 2.12634 A3 2.12699 0.00001 0.00000 0.00004 0.00003 2.12702 A4 2.08626 0.00011 0.00000 0.00188 0.00188 2.08813 A5 2.17168 0.00142 0.00000 0.00644 0.00643 2.17812 A6 2.02521 -0.00153 0.00000 -0.00833 -0.00833 2.01688 A7 1.91751 -0.00046 0.00000 -0.01432 -0.01440 1.90312 A8 1.91024 0.00082 0.00000 0.01491 0.01482 1.92506 A9 1.96162 -0.00102 0.00000 -0.00341 -0.00357 1.95805 A10 1.88407 -0.00063 0.00000 -0.00702 -0.00691 1.87715 A11 1.89024 0.00018 0.00000 -0.00705 -0.00715 1.88309 A12 1.89844 0.00112 0.00000 0.01674 0.01666 1.91510 A13 1.89842 0.00112 0.00000 0.01677 0.01668 1.91509 A14 1.89028 0.00018 0.00000 -0.00709 -0.00720 1.88308 A15 1.96161 -0.00102 0.00000 -0.00341 -0.00357 1.95804 A16 1.88407 -0.00063 0.00000 -0.00702 -0.00691 1.87716 A17 1.91023 0.00082 0.00000 0.01492 0.01483 1.92506 A18 1.91752 -0.00046 0.00000 -0.01431 -0.01439 1.90313 A19 2.02525 -0.00154 0.00000 -0.00836 -0.00836 2.01690 A20 2.17164 0.00143 0.00000 0.00647 0.00647 2.17810 A21 2.08626 0.00011 0.00000 0.00187 0.00187 2.08813 A22 2.12665 -0.00005 0.00000 -0.00029 -0.00031 2.12634 A23 2.12700 0.00000 0.00000 0.00004 0.00002 2.12702 A24 2.02953 0.00004 0.00000 0.00029 0.00027 2.02980 D1 -3.13362 -0.00041 0.00000 -0.01275 -0.01276 3.13681 D2 0.01757 -0.00037 0.00000 -0.01106 -0.01105 0.00652 D3 0.00415 -0.00001 0.00000 -0.00076 -0.00076 0.00339 D4 -3.12785 0.00002 0.00000 0.00094 0.00094 -3.12691 D5 -2.26679 0.00031 0.00000 0.05022 0.05029 -2.21650 D6 -0.20094 -0.00024 0.00000 0.04209 0.04205 -0.15889 D7 1.91040 0.00107 0.00000 0.07137 0.07136 1.98176 D8 0.88409 0.00033 0.00000 0.05182 0.05188 0.93597 D9 2.94995 -0.00021 0.00000 0.04369 0.04364 2.99359 D10 -1.22190 0.00110 0.00000 0.07297 0.07295 -1.14894 D11 0.97086 -0.00057 0.00000 -0.07676 -0.07673 0.89413 D12 3.01433 -0.00061 0.00000 -0.07986 -0.07990 2.93443 D13 -1.14720 -0.00171 0.00000 -0.10492 -0.10494 -1.25214 D14 -1.15076 0.00054 0.00000 -0.05172 -0.05171 -1.20247 D15 0.89271 0.00050 0.00000 -0.05482 -0.05488 0.83783 D16 3.01436 -0.00061 0.00000 -0.07988 -0.07992 2.93444 D17 3.08897 0.00058 0.00000 -0.04862 -0.04855 3.04041 D18 -1.15075 0.00054 0.00000 -0.05173 -0.05172 -1.20247 D19 0.97090 -0.00057 0.00000 -0.07679 -0.07676 0.89414 D20 -1.22254 0.00110 0.00000 0.07318 0.07316 -1.14937 D21 1.90971 0.00108 0.00000 0.07161 0.07160 1.98131 D22 2.94935 -0.00021 0.00000 0.04386 0.04382 2.99316 D23 -0.20159 -0.00024 0.00000 0.04230 0.04225 -0.15934 D24 0.88350 0.00033 0.00000 0.05198 0.05205 0.93554 D25 -2.26745 0.00031 0.00000 0.05042 0.05048 -2.21696 D26 0.01762 -0.00037 0.00000 -0.01104 -0.01104 0.00658 D27 -3.12774 0.00002 0.00000 0.00087 0.00087 -3.12688 D28 -3.13362 -0.00041 0.00000 -0.01271 -0.01271 3.13685 D29 0.00419 -0.00002 0.00000 -0.00080 -0.00080 0.00339 Item Value Threshold Converged? Maximum Force 0.001713 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.214952 0.001800 NO RMS Displacement 0.070908 0.001200 NO Predicted change in Energy=-4.168943D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.764989 -0.389620 0.126782 2 1 0 -3.226462 0.530847 0.433313 3 1 0 -3.364371 -1.275448 0.217630 4 6 0 -1.530580 -0.429668 -0.326259 5 1 0 -1.101334 -1.372588 -0.619714 6 6 0 -0.625250 0.768202 -0.463952 7 1 0 -0.240409 0.806598 -1.478530 8 1 0 -1.182373 1.683002 -0.290444 9 6 0 0.590131 0.701133 0.506348 10 1 0 1.087515 -0.257831 0.404614 11 1 0 1.297047 1.469834 0.209185 12 6 0 0.186912 0.931644 1.940844 13 1 0 -0.185259 1.916595 2.166281 14 6 0 0.250910 0.026532 2.893363 15 1 0 0.612168 -0.967869 2.706718 16 1 0 -0.061665 0.238174 3.898206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074326 0.000000 3 H 1.073408 1.824346 0.000000 4 C 1.315528 2.091782 2.091398 0.000000 5 H 2.071528 3.041069 2.414936 1.076785 0.000000 6 C 2.503598 2.761834 3.484802 1.507805 2.198612 7 H 3.222029 3.556360 4.119589 2.126177 2.495517 8 H 2.640931 2.455522 3.711022 2.141474 3.074348 9 C 3.548329 3.821088 4.430386 2.543494 2.903341 10 H 3.864756 4.385571 4.570535 2.723623 2.661388 11 H 4.468165 4.625372 5.409756 3.448230 3.810337 12 C 3.708136 3.752920 4.522425 3.153205 3.677706 13 H 4.016614 3.764624 4.908476 3.677989 4.406778 14 C 4.113732 4.289323 4.682409 3.707801 4.015945 15 H 4.289012 4.706336 4.701385 3.752330 3.763647 16 H 4.682491 4.701817 5.171611 4.522149 4.907858 6 7 8 9 10 6 C 0.000000 7 H 1.085792 0.000000 8 H 1.085058 1.751265 0.000000 9 C 1.556641 2.154219 2.177318 0.000000 10 H 2.177318 2.538232 3.066322 1.085059 0.000000 11 H 2.154211 2.377401 2.538227 1.085788 1.751263 12 C 2.543494 3.448239 2.723623 1.507813 2.141481 13 H 2.903537 3.810483 2.661635 2.198626 3.074338 14 C 3.548140 4.468036 3.864559 2.503597 2.640955 15 H 3.820771 4.625140 4.385257 2.761826 2.455564 16 H 4.430235 5.409653 4.570373 3.484806 3.711041 11 12 13 14 15 11 H 0.000000 12 C 2.126191 0.000000 13 H 2.495406 1.076783 0.000000 14 C 3.222163 1.315529 2.071528 0.000000 15 H 3.556561 2.091783 3.041068 1.074326 0.000000 16 H 4.119704 2.091401 2.414940 1.073408 1.824344 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 2.045228 -1.056052 -0.219820 2 1 0 1.969716 -1.142368 -1.288007 3 1 0 2.570176 -1.844526 0.285098 4 6 0 1.515712 -0.044533 0.433675 5 1 0 1.608800 0.004463 1.505309 6 6 0 0.750687 1.086833 -0.205251 7 1 0 1.183331 2.030752 0.112207 8 1 0 0.834924 1.035206 -1.285802 9 6 0 -0.750835 1.086828 0.205311 10 1 0 -0.835071 1.035155 1.285861 11 1 0 -1.183464 2.030764 -0.112104 12 6 0 -1.515859 -0.044519 -0.433666 13 1 0 -1.609303 0.004723 -1.505256 14 6 0 -2.044952 -1.056313 0.219749 15 1 0 -1.969107 -1.142860 1.287894 16 1 0 -2.569895 -1.844775 -0.285192 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4198392 2.3209932 1.8393527 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3286428895 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= 9.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000726 0.000025 Ang= 0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722956. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.691277568 A.U. after 10 cycles NFock= 10 Conv=0.64D-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 -0.000185188 -0.000377334 0.000106389 2 1 -0.000026786 0.000059799 -0.000033907 3 1 -0.000098190 0.000042992 -0.000246674 4 6 -0.000481756 0.000808817 0.001308308 5 1 0.000492983 0.000129170 0.000250935 6 6 0.001265554 -0.001170080 -0.000502162 7 1 -0.000302398 0.000453840 -0.000789508 8 1 0.000424476 -0.000394869 0.000537681 9 6 -0.000595254 0.001667388 -0.000302325 10 1 -0.000768852 0.000140944 -0.000125250 11 1 0.000960764 0.000031756 0.000001687 12 6 -0.000490720 -0.001531367 -0.000140784 13 1 -0.000303291 0.000013111 -0.000482447 14 6 -0.000207125 0.000086650 0.000369902 15 1 0.000064459 -0.000031570 -0.000013352 16 1 0.000251323 0.000070753 0.000061510 ------------------------------------------------------------------- Cartesian Forces: Max 0.001667388 RMS 0.000576032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001262670 RMS 0.000460384 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.48D-04 DEPred=-4.17D-04 R= 8.36D-01 TightC=F SS= 1.41D+00 RLast= 2.96D-01 DXNew= 5.0454D-01 8.8751D-01 Trust test= 8.36D-01 RLast= 2.96D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00298 0.00448 0.00635 0.01705 0.01707 Eigenvalues --- 0.03158 0.03195 0.03195 0.03217 0.04100 Eigenvalues --- 0.05372 0.05432 0.05741 0.09229 0.09234 Eigenvalues --- 0.12772 0.12811 0.15613 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.20706 0.21971 Eigenvalues --- 0.22000 0.22068 0.27637 0.31225 0.31363 Eigenvalues --- 0.35327 0.35371 0.35442 0.35593 0.36521 Eigenvalues --- 0.36528 0.36633 0.36648 0.36800 0.36800 Eigenvalues --- 0.62837 0.62930 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.46081994D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.92791 0.07209 Iteration 1 RMS(Cart)= 0.04444742 RMS(Int)= 0.00092092 Iteration 2 RMS(Cart)= 0.00124374 RMS(Int)= 0.00000588 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03018 0.00005 0.00006 -0.00022 -0.00015 2.03003 R2 2.02845 0.00000 0.00000 -0.00002 -0.00002 2.02843 R3 2.48599 0.00022 0.00012 -0.00035 -0.00023 2.48576 R4 2.03483 0.00002 -0.00015 0.00089 0.00074 2.03557 R5 2.84934 -0.00022 0.00028 -0.00226 -0.00197 2.84736 R6 2.05185 0.00065 -0.00008 0.00214 0.00206 2.05391 R7 2.05046 -0.00046 -0.00006 -0.00088 -0.00094 2.04953 R8 2.94162 -0.00126 -0.00019 -0.00324 -0.00342 2.93820 R9 2.05046 -0.00047 -0.00006 -0.00088 -0.00094 2.04953 R10 2.05184 0.00065 -0.00008 0.00214 0.00206 2.05391 R11 2.84935 -0.00022 0.00028 -0.00227 -0.00199 2.84736 R12 2.03482 0.00002 -0.00015 0.00090 0.00075 2.03557 R13 2.48599 0.00022 0.00012 -0.00035 -0.00023 2.48576 R14 2.03018 0.00005 0.00006 -0.00022 -0.00015 2.03003 R15 2.02845 0.00000 0.00000 -0.00002 -0.00002 2.02843 A1 2.02980 0.00000 -0.00002 0.00014 0.00012 2.02992 A2 2.12634 -0.00003 0.00002 -0.00028 -0.00026 2.12608 A3 2.12702 0.00003 0.00000 0.00016 0.00016 2.12718 A4 2.08813 0.00004 -0.00014 0.00163 0.00149 2.08962 A5 2.17812 0.00078 -0.00046 0.00595 0.00549 2.18360 A6 2.01688 -0.00082 0.00060 -0.00756 -0.00696 2.00992 A7 1.90312 0.00055 0.00104 0.00182 0.00288 1.90599 A8 1.92506 0.00025 -0.00107 0.00144 0.00037 1.92542 A9 1.95805 -0.00123 0.00026 -0.00718 -0.00692 1.95113 A10 1.87715 -0.00020 0.00050 -0.00220 -0.00171 1.87544 A11 1.88309 0.00080 0.00052 0.00600 0.00653 1.88962 A12 1.91510 -0.00011 -0.00120 0.00041 -0.00080 1.91430 A13 1.91509 -0.00011 -0.00120 0.00042 -0.00079 1.91431 A14 1.88308 0.00080 0.00052 0.00599 0.00652 1.88961 A15 1.95804 -0.00123 0.00026 -0.00719 -0.00692 1.95112 A16 1.87716 -0.00020 0.00050 -0.00220 -0.00171 1.87545 A17 1.92506 0.00025 -0.00107 0.00145 0.00037 1.92543 A18 1.90313 0.00055 0.00104 0.00182 0.00287 1.90600 A19 2.01690 -0.00082 0.00060 -0.00758 -0.00698 2.00992 A20 2.17810 0.00078 -0.00047 0.00597 0.00550 2.18361 A21 2.08813 0.00004 -0.00014 0.00162 0.00149 2.08962 A22 2.12634 -0.00003 0.00002 -0.00028 -0.00026 2.12608 A23 2.12702 0.00003 0.00000 0.00016 0.00016 2.12718 A24 2.02980 0.00000 -0.00002 0.00014 0.00012 2.02992 D1 3.13681 0.00006 0.00092 -0.00283 -0.00191 3.13491 D2 0.00652 0.00002 0.00080 -0.00454 -0.00374 0.00277 D3 0.00339 -0.00021 0.00005 -0.00583 -0.00577 -0.00238 D4 -3.12691 -0.00025 -0.00007 -0.00754 -0.00761 -3.13452 D5 -2.21650 0.00035 -0.00363 0.05536 0.05173 -2.16477 D6 -0.15889 0.00058 -0.00303 0.05463 0.05160 -0.10729 D7 1.98176 -0.00025 -0.00514 0.05117 0.04602 2.02779 D8 0.93597 0.00030 -0.00374 0.05367 0.04992 0.98590 D9 2.99359 0.00054 -0.00315 0.05293 0.04979 3.04338 D10 -1.14894 -0.00029 -0.00526 0.04947 0.04422 -1.10473 D11 0.89413 0.00025 0.00553 0.02968 0.03521 0.92934 D12 2.93443 0.00041 0.00576 0.03067 0.03643 2.97086 D13 -1.25214 0.00086 0.00757 0.03249 0.04004 -1.21210 D14 -1.20247 -0.00021 0.00373 0.02785 0.03158 -1.17089 D15 0.83783 -0.00005 0.00396 0.02884 0.03281 0.87064 D16 2.93444 0.00041 0.00576 0.03066 0.03642 2.97086 D17 3.04041 -0.00037 0.00350 0.02686 0.03036 3.07077 D18 -1.20247 -0.00021 0.00373 0.02785 0.03159 -1.17089 D19 0.89414 0.00025 0.00553 0.02967 0.03519 0.92933 D20 -1.14937 -0.00029 -0.00527 0.04971 0.04444 -1.10493 D21 1.98131 -0.00025 -0.00516 0.05141 0.04625 2.02755 D22 2.99316 0.00054 -0.00316 0.05316 0.05001 3.04317 D23 -0.15934 0.00058 -0.00305 0.05485 0.05181 -0.10753 D24 0.93554 0.00030 -0.00375 0.05389 0.05014 0.98568 D25 -2.21696 0.00035 -0.00364 0.05559 0.05194 -2.16502 D26 0.00658 0.00002 0.00080 -0.00456 -0.00377 0.00282 D27 -3.12688 -0.00025 -0.00006 -0.00754 -0.00761 -3.13448 D28 3.13685 0.00006 0.00092 -0.00285 -0.00193 3.13492 D29 0.00339 -0.00021 0.00006 -0.00584 -0.00578 -0.00239 Item Value Threshold Converged? Maximum Force 0.001263 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.163762 0.001800 NO RMS Displacement 0.044148 0.001200 NO Predicted change in Energy=-1.262071D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.783561 -0.367335 0.108632 2 1 0 -3.257107 0.563908 0.358720 3 1 0 -3.384934 -1.250182 0.214046 4 6 0 -1.534314 -0.422399 -0.299590 5 1 0 -1.091022 -1.375343 -0.535601 6 6 0 -0.623409 0.766399 -0.464929 7 1 0 -0.243912 0.787155 -1.483194 8 1 0 -1.173104 1.687344 -0.303777 9 6 0 0.589390 0.703722 0.505989 10 1 0 1.097273 -0.248136 0.395083 11 1 0 1.292346 1.483153 0.223769 12 6 0 0.170216 0.909303 1.938593 13 1 0 -0.257918 1.873394 2.156637 14 6 0 0.282716 0.014021 2.895728 15 1 0 0.698826 -0.959619 2.714407 16 1 0 -0.039495 0.214152 3.899874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074245 0.000000 3 H 1.073398 1.824334 0.000000 4 C 1.315406 2.091456 2.091373 0.000000 5 H 2.072632 3.041780 2.416541 1.077178 0.000000 6 C 2.506109 2.766906 3.486206 1.506760 2.193334 7 H 3.211942 3.538619 4.110643 2.128162 2.508371 8 H 2.642982 2.458471 3.713407 2.140445 3.072545 9 C 3.561159 3.851854 4.438268 2.535198 2.869007 10 H 3.893216 4.429601 4.596417 2.727305 2.631616 11 H 4.477788 4.643356 5.417395 3.448919 3.798432 12 C 3.701805 3.789702 4.502947 3.112607 3.596104 13 H 3.948932 3.733952 4.827900 3.596235 4.300756 14 C 4.161177 4.389662 4.716066 3.701637 3.948608 15 H 4.389520 4.849722 4.797221 3.789420 3.733488 16 H 4.716094 4.797409 5.188600 4.502797 4.827592 6 7 8 9 10 6 C 0.000000 7 H 1.086881 0.000000 8 H 1.084562 1.750645 0.000000 9 C 1.554829 2.158287 2.174769 0.000000 10 H 2.174775 2.529532 3.064164 1.084563 0.000000 11 H 2.158277 2.399630 2.529515 1.086880 1.750647 12 C 2.535189 3.448919 2.727285 1.506760 2.140449 13 H 2.869082 3.798484 2.631695 2.193332 3.072540 14 C 3.561060 4.477726 3.893104 2.506110 2.643001 15 H 3.851704 4.643256 4.429444 2.766909 2.458501 16 H 4.438180 5.417337 4.596309 3.486206 3.713423 11 12 13 14 15 11 H 0.000000 12 C 2.128168 0.000000 13 H 2.508304 1.077178 0.000000 14 C 3.212019 1.315406 2.072633 0.000000 15 H 3.538740 2.091456 3.041781 1.074244 0.000000 16 H 4.110708 2.091373 2.416541 1.073397 1.824333 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 2.069852 -1.043572 -0.211782 2 1 0 2.056667 -1.093068 -1.284805 3 1 0 2.577542 -1.842048 0.295040 4 6 0 1.491515 -0.061002 0.444249 5 1 0 1.520010 -0.048062 1.520972 6 6 0 0.753566 1.088924 -0.190910 7 1 0 1.190708 2.024767 0.147340 8 1 0 0.857001 1.052779 -1.269924 9 6 0 -0.753643 1.088925 0.190946 10 1 0 -0.857086 1.052761 1.269959 11 1 0 -1.190766 2.024782 -0.147290 12 6 0 -1.491587 -0.060985 -0.444246 13 1 0 -1.520241 -0.047911 -1.520963 14 6 0 -2.069715 -1.043705 0.211746 15 1 0 -2.056377 -1.093331 1.284760 16 1 0 -2.577388 -1.842174 -0.295104 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4587768 2.3087336 1.8364437 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4023408379 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= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000010 0.005710 0.000014 Ang= 0.65 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=4722905. 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) = -231.691462644 A.U. after 10 cycles NFock= 10 Conv=0.61D-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 -0.000109389 -0.000057798 -0.000222565 2 1 -0.000127402 0.000155485 -0.000047656 3 1 0.000068472 0.000021133 0.000016820 4 6 -0.000213224 -0.000375262 0.000189761 5 1 -0.000165624 0.000048842 0.000203700 6 6 0.001258028 -0.000520629 -0.000624868 7 1 -0.000206937 0.000069350 0.000012218 8 1 0.000063921 -0.000002308 0.000539034 9 6 -0.000170757 0.001323822 -0.000681827 10 1 -0.000456621 -0.000286876 -0.000068818 11 1 0.000094036 -0.000154171 0.000126044 12 6 -0.000268705 0.000020666 0.000387650 13 1 -0.000085275 -0.000234608 0.000097206 14 6 0.000188350 0.000115766 0.000130015 15 1 0.000156911 -0.000133874 0.000011374 16 1 -0.000025785 0.000010463 -0.000068089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001323822 RMS 0.000353325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613140 RMS 0.000224533 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.85D-04 DEPred=-1.26D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 8.4853D-01 6.0179D-01 Trust test= 1.47D+00 RLast= 2.01D-01 DXMaxT set to 6.02D-01 ITU= 1 1 0 Eigenvalues --- 0.00151 0.00329 0.00635 0.01710 0.01712 Eigenvalues --- 0.03195 0.03195 0.03212 0.03282 0.04138 Eigenvalues --- 0.05208 0.05428 0.05547 0.09176 0.09222 Eigenvalues --- 0.12723 0.12731 0.15990 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16315 0.21838 0.21957 Eigenvalues --- 0.22000 0.27018 0.27832 0.31363 0.32946 Eigenvalues --- 0.35371 0.35413 0.35442 0.36406 0.36521 Eigenvalues --- 0.36571 0.36633 0.36788 0.36800 0.37800 Eigenvalues --- 0.62837 0.62918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.70475945D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.90956 -0.82995 -0.07961 Iteration 1 RMS(Cart)= 0.09869962 RMS(Int)= 0.00398011 Iteration 2 RMS(Cart)= 0.00539480 RMS(Int)= 0.00001116 Iteration 3 RMS(Cart)= 0.00001029 RMS(Int)= 0.00000681 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00018 -0.00021 0.00068 0.00047 2.03050 R2 2.02843 -0.00005 -0.00002 -0.00028 -0.00030 2.02812 R3 2.48576 0.00009 -0.00034 -0.00022 -0.00056 2.48520 R4 2.03557 -0.00016 0.00084 -0.00032 0.00052 2.03610 R5 2.84736 0.00051 -0.00211 0.00228 0.00017 2.84753 R6 2.05391 -0.00008 0.00196 -0.00062 0.00134 2.05525 R7 2.04953 0.00005 -0.00079 0.00074 -0.00004 2.04948 R8 2.93820 -0.00051 -0.00291 -0.00178 -0.00469 2.93352 R9 2.04953 0.00004 -0.00079 0.00074 -0.00004 2.04948 R10 2.05391 -0.00008 0.00196 -0.00062 0.00135 2.05525 R11 2.84736 0.00051 -0.00212 0.00228 0.00016 2.84752 R12 2.03557 -0.00016 0.00085 -0.00032 0.00053 2.03610 R13 2.48576 0.00009 -0.00034 -0.00022 -0.00056 2.48520 R14 2.03003 0.00018 -0.00021 0.00068 0.00047 2.03050 R15 2.02843 -0.00005 -0.00002 -0.00028 -0.00030 2.02812 A1 2.02992 0.00001 0.00013 0.00017 0.00030 2.03021 A2 2.12608 0.00005 -0.00026 0.00058 0.00032 2.12640 A3 2.12718 -0.00006 0.00015 -0.00076 -0.00061 2.12657 A4 2.08962 -0.00008 0.00150 -0.00096 0.00053 2.09016 A5 2.18360 -0.00018 0.00550 -0.00082 0.00468 2.18828 A6 2.00992 0.00026 -0.00699 0.00183 -0.00518 2.00475 A7 1.90599 -0.00008 0.00147 -0.00093 0.00054 1.90654 A8 1.92542 -0.00026 0.00151 -0.00218 -0.00069 1.92473 A9 1.95113 0.00061 -0.00658 0.00551 -0.00108 1.95005 A10 1.87544 0.00019 -0.00211 0.00061 -0.00149 1.87396 A11 1.88962 -0.00004 0.00537 0.00018 0.00555 1.89517 A12 1.91430 -0.00043 0.00060 -0.00332 -0.00273 1.91157 A13 1.91431 -0.00043 0.00061 -0.00332 -0.00273 1.91158 A14 1.88961 -0.00004 0.00536 0.00020 0.00555 1.89516 A15 1.95112 0.00061 -0.00658 0.00551 -0.00108 1.95004 A16 1.87545 0.00019 -0.00211 0.00061 -0.00149 1.87396 A17 1.92543 -0.00026 0.00152 -0.00219 -0.00069 1.92474 A18 1.90600 -0.00008 0.00147 -0.00093 0.00053 1.90654 A19 2.00992 0.00026 -0.00701 0.00183 -0.00519 2.00473 A20 2.18361 -0.00018 0.00552 -0.00082 0.00469 2.18830 A21 2.08962 -0.00008 0.00150 -0.00097 0.00053 2.09015 A22 2.12608 0.00005 -0.00026 0.00058 0.00032 2.12640 A23 2.12718 -0.00006 0.00015 -0.00076 -0.00061 2.12657 A24 2.02992 0.00001 0.00013 0.00017 0.00030 2.03022 D1 3.13491 0.00012 -0.00275 0.00476 0.00202 3.13693 D2 0.00277 0.00005 -0.00428 -0.00100 -0.00529 -0.00252 D3 -0.00238 0.00006 -0.00531 0.00637 0.00107 -0.00132 D4 -3.13452 0.00000 -0.00685 0.00061 -0.00625 -3.14076 D5 -2.16477 0.00029 0.05106 0.06142 0.11248 -2.05229 D6 -0.10729 0.00032 0.05028 0.06032 0.11059 0.00330 D7 2.02779 0.00001 0.04754 0.05834 0.10587 2.13366 D8 0.98590 0.00024 0.04954 0.05591 0.10546 1.09135 D9 3.04338 0.00026 0.04876 0.05480 0.10357 -3.13624 D10 -1.10473 -0.00005 0.04602 0.05282 0.09885 -1.00588 D11 0.92934 0.00017 0.02591 0.02869 0.05461 0.98394 D12 2.97086 0.00014 0.02678 0.02770 0.05447 3.02534 D13 -1.21210 0.00039 0.02807 0.03007 0.05812 -1.15398 D14 -1.17089 -0.00008 0.02461 0.02633 0.05095 -1.11994 D15 0.87064 -0.00012 0.02548 0.02534 0.05081 0.92145 D16 2.97086 0.00013 0.02677 0.02770 0.05446 3.02533 D17 3.07077 -0.00005 0.02375 0.02732 0.05108 3.12185 D18 -1.17089 -0.00008 0.02461 0.02633 0.05095 -1.11994 D19 0.92933 0.00017 0.02590 0.02870 0.05460 0.98393 D20 -1.10493 -0.00005 0.04625 0.05296 0.09921 -1.00572 D21 2.02755 0.00001 0.04776 0.05851 0.10627 2.13383 D22 3.04317 0.00026 0.04897 0.05495 0.10392 -3.13609 D23 -0.10753 0.00032 0.05049 0.06051 0.11098 0.00345 D24 0.98568 0.00024 0.04975 0.05606 0.10582 1.09150 D25 -2.16502 0.00030 0.05126 0.06162 0.11288 -2.05214 D26 0.00282 0.00005 -0.00430 -0.00104 -0.00535 -0.00253 D27 -3.13448 0.00000 -0.00685 0.00057 -0.00629 -3.14077 D28 3.13492 0.00012 -0.00277 0.00477 0.00201 3.13692 D29 -0.00239 0.00006 -0.00532 0.00638 0.00107 -0.00132 Item Value Threshold Converged? Maximum Force 0.000613 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.386050 0.001800 NO RMS Displacement 0.097591 0.001200 NO Predicted change in Energy=-1.356900D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.836261 -0.328095 0.035842 2 1 0 -3.326713 0.618836 0.167435 3 1 0 -3.446401 -1.201806 0.163101 4 6 0 -1.557862 -0.411791 -0.261163 5 1 0 -1.099002 -1.379214 -0.381372 6 6 0 -0.629086 0.758623 -0.456364 7 1 0 -0.254408 0.752346 -1.477358 8 1 0 -1.164253 1.691060 -0.313592 9 6 0 0.580491 0.700678 0.514901 10 1 0 1.103992 -0.240383 0.386154 11 1 0 1.273928 1.496481 0.252794 12 6 0 0.152203 0.868011 1.949872 13 1 0 -0.381602 1.780074 2.159892 14 6 0 0.378139 0.006374 2.917370 15 1 0 0.903115 -0.915070 2.744522 16 1 0 0.045713 0.183414 3.922351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074494 0.000000 3 H 1.073237 1.824577 0.000000 4 C 1.315112 2.091583 2.090622 0.000000 5 H 2.072918 3.042382 2.416238 1.077455 0.000000 6 C 2.508953 2.772338 3.487733 1.506850 2.190158 7 H 3.181681 3.487439 4.086396 2.129164 2.541273 8 H 2.644750 2.461156 3.715388 2.140014 3.071715 9 C 3.600287 3.923477 4.467557 2.532275 2.819566 10 H 3.956767 4.518545 4.656196 2.744789 2.596000 11 H 4.502199 4.684383 5.437858 3.453215 3.781876 12 C 3.745009 3.916889 4.519584 3.074230 3.471344 13 H 3.870570 3.740593 4.719298 3.471220 4.117498 14 C 4.329832 4.654372 4.865470 3.745135 3.870853 15 H 4.654506 5.185142 5.065989 3.917121 3.741005 16 H 4.865425 5.065791 5.314663 4.519680 4.719556 6 7 8 9 10 6 C 0.000000 7 H 1.087590 0.000000 8 H 1.084539 1.750243 0.000000 9 C 1.552349 2.160745 2.170572 0.000000 10 H 2.170578 2.510665 3.060237 1.084540 0.000000 11 H 2.160741 2.425484 2.510653 1.087592 1.750246 12 C 2.532261 3.453203 2.744764 1.506842 2.140012 13 H 2.819469 3.781797 2.595879 2.190141 3.071707 14 C 3.600342 4.502246 3.956798 2.508956 2.644769 15 H 3.923590 4.684486 4.518627 2.772353 2.461189 16 H 4.467590 5.437886 4.656202 3.487731 3.715406 11 12 13 14 15 11 H 0.000000 12 C 2.129158 0.000000 13 H 2.541305 1.077458 0.000000 14 C 3.181638 1.315111 2.072918 0.000000 15 H 3.487376 2.091583 3.042383 1.074494 0.000000 16 H 4.086356 2.090619 2.416233 1.073237 1.824579 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 2.156245 -1.004284 -0.193090 2 1 0 2.264744 -0.974582 -1.261679 3 1 0 2.638948 -1.819095 0.311804 4 6 0 1.466799 -0.094307 0.459693 5 1 0 1.376107 -0.158951 1.531376 6 6 0 0.758127 1.078839 -0.166495 7 1 0 1.194987 2.002237 0.206789 8 1 0 0.892937 1.068717 -1.242576 9 6 0 -0.758096 1.078840 0.166457 10 1 0 -0.892914 1.068784 1.242537 11 1 0 -1.194960 2.002215 -0.206889 12 6 0 -1.466742 -0.094342 -0.459671 13 1 0 -1.375906 -0.159110 -1.531338 14 6 0 -2.156328 -1.004210 0.193115 15 1 0 -2.264971 -0.974386 1.261686 16 1 0 -2.639007 -1.819046 -0.311760 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6582828 2.2199142 1.7980083 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9489061034 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.000025 0.010362 0.000019 Ang= 1.19 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=4722959. 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) = -231.691622475 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 -0.000305818 0.000485985 -0.000006487 2 1 -0.000079151 0.000046463 0.000036305 3 1 -0.000001534 -0.000011168 -0.000025828 4 6 0.000784645 -0.001259015 -0.000306712 5 1 -0.000608403 0.000019562 0.000165748 6 6 0.000724628 0.000537287 -0.000465238 7 1 0.000147878 -0.000115614 0.000543225 8 1 -0.000346891 0.000101416 0.000200996 9 6 0.000401443 0.000292592 -0.000889979 10 1 0.000003327 -0.000355163 0.000211573 11 1 -0.000543414 -0.000177255 -0.000068341 12 6 -0.000638637 0.001373427 0.000131306 13 1 0.000079023 -0.000412984 0.000472686 14 6 0.000347105 -0.000456377 -0.000043160 15 1 0.000019976 -0.000090497 0.000034855 16 1 0.000015824 0.000021342 0.000009052 ------------------------------------------------------------------- Cartesian Forces: Max 0.001373427 RMS 0.000436813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001125828 RMS 0.000393394 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 3 4 DE= -1.60D-04 DEPred=-1.36D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 4.02D-01 DXNew= 1.0121D+00 1.2072D+00 Trust test= 1.18D+00 RLast= 4.02D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00118 0.00346 0.00635 0.01713 0.01714 Eigenvalues --- 0.03195 0.03195 0.03212 0.03308 0.04143 Eigenvalues --- 0.05133 0.05419 0.05513 0.09174 0.09212 Eigenvalues --- 0.12726 0.13037 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16440 0.21952 0.22000 Eigenvalues --- 0.22413 0.26924 0.28123 0.31363 0.32787 Eigenvalues --- 0.35371 0.35415 0.35442 0.36459 0.36521 Eigenvalues --- 0.36626 0.36633 0.36798 0.36800 0.38100 Eigenvalues --- 0.62837 0.62999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.00597185D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.43277 -0.96281 0.39024 0.13979 Iteration 1 RMS(Cart)= 0.03747701 RMS(Int)= 0.00055742 Iteration 2 RMS(Cart)= 0.00080785 RMS(Int)= 0.00000587 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03050 0.00008 0.00040 -0.00021 0.00020 2.03070 R2 2.02812 0.00001 -0.00011 0.00014 0.00002 2.02815 R3 2.48520 0.00041 0.00011 0.00065 0.00076 2.48596 R4 2.03610 -0.00030 -0.00046 -0.00032 -0.00078 2.03531 R5 2.84753 0.00067 0.00167 0.00047 0.00213 2.84967 R6 2.05525 -0.00046 -0.00066 -0.00047 -0.00113 2.05411 R7 2.04948 0.00028 0.00036 0.00053 0.00090 2.05038 R8 2.93352 -0.00034 -0.00058 -0.00207 -0.00265 2.93087 R9 2.04948 0.00028 0.00036 0.00054 0.00090 2.05038 R10 2.05525 -0.00046 -0.00066 -0.00047 -0.00114 2.05412 R11 2.84752 0.00067 0.00167 0.00048 0.00215 2.84967 R12 2.03610 -0.00030 -0.00046 -0.00033 -0.00079 2.03531 R13 2.48520 0.00041 0.00011 0.00065 0.00076 2.48596 R14 2.03050 0.00008 0.00041 -0.00021 0.00020 2.03070 R15 2.02812 0.00001 -0.00011 0.00014 0.00003 2.02815 A1 2.03021 -0.00003 0.00003 -0.00024 -0.00021 2.03000 A2 2.12640 0.00008 0.00032 0.00027 0.00059 2.12698 A3 2.12657 -0.00005 -0.00035 -0.00002 -0.00038 2.12620 A4 2.09016 -0.00001 -0.00082 -0.00002 -0.00084 2.08931 A5 2.18828 -0.00111 -0.00178 -0.00331 -0.00510 2.18318 A6 2.00475 0.00112 0.00261 0.00333 0.00594 2.01069 A7 1.90654 -0.00004 0.00072 0.00059 0.00130 1.90784 A8 1.92473 -0.00054 -0.00256 -0.00135 -0.00390 1.92083 A9 1.95005 0.00094 0.00370 -0.00019 0.00351 1.95356 A10 1.87396 0.00027 0.00123 0.00011 0.00133 1.87529 A11 1.89517 -0.00056 -0.00006 -0.00312 -0.00317 1.89200 A12 1.91157 -0.00009 -0.00309 0.00393 0.00086 1.91243 A13 1.91158 -0.00009 -0.00309 0.00393 0.00085 1.91243 A14 1.89516 -0.00056 -0.00005 -0.00312 -0.00316 1.89200 A15 1.95004 0.00095 0.00370 -0.00018 0.00353 1.95357 A16 1.87396 0.00027 0.00123 0.00010 0.00133 1.87529 A17 1.92474 -0.00055 -0.00257 -0.00135 -0.00391 1.92083 A18 1.90654 -0.00005 0.00072 0.00059 0.00130 1.90784 A19 2.00473 0.00113 0.00262 0.00334 0.00596 2.01069 A20 2.18830 -0.00111 -0.00179 -0.00332 -0.00511 2.18319 A21 2.09015 -0.00001 -0.00082 -0.00002 -0.00085 2.08931 A22 2.12640 0.00008 0.00032 0.00027 0.00059 2.12698 A23 2.12657 -0.00005 -0.00035 -0.00002 -0.00037 2.12619 A24 2.03022 -0.00003 0.00003 -0.00025 -0.00021 2.03000 D1 3.13693 0.00000 0.00367 -0.00436 -0.00070 3.13623 D2 -0.00252 -0.00003 0.00124 -0.00532 -0.00408 -0.00660 D3 -0.00132 0.00000 0.00363 -0.00507 -0.00144 -0.00276 D4 -3.14076 -0.00004 0.00120 -0.00603 -0.00482 3.13760 D5 -2.05229 0.00001 0.01423 0.01282 0.02705 -2.02525 D6 0.00330 0.00000 0.01463 0.01251 0.02716 0.03045 D7 2.13366 0.00014 0.01145 0.01645 0.02791 2.16157 D8 1.09135 -0.00002 0.01192 0.01190 0.02381 1.11516 D9 -3.13624 -0.00004 0.01233 0.01159 0.02392 -3.11232 D10 -1.00588 0.00011 0.00914 0.01553 0.02467 -0.98121 D11 0.98394 0.00012 0.01570 0.01631 0.03201 1.01595 D12 3.02534 0.00007 0.01543 0.01684 0.03228 3.05761 D13 -1.15398 0.00024 0.01860 0.01540 0.03400 -1.11997 D14 -1.11994 -0.00005 0.01254 0.01776 0.03029 -1.08965 D15 0.92145 -0.00009 0.01227 0.01830 0.03056 0.95201 D16 3.02533 0.00007 0.01544 0.01685 0.03228 3.05761 D17 3.12185 0.00000 0.01280 0.01721 0.03002 -3.13132 D18 -1.11994 -0.00005 0.01254 0.01775 0.03028 -1.08966 D19 0.98393 0.00012 0.01570 0.01630 0.03201 1.01594 D20 -1.00572 0.00011 0.00915 0.01552 0.02467 -0.98105 D21 2.13383 0.00014 0.01147 0.01643 0.02791 2.16173 D22 -3.13609 -0.00004 0.01234 0.01157 0.02392 -3.11218 D23 0.00345 0.00000 0.01466 0.01248 0.02716 0.03061 D24 1.09150 -0.00002 0.01194 0.01189 0.02382 1.11531 D25 -2.05214 0.00001 0.01426 0.01280 0.02706 -2.02508 D26 -0.00253 -0.00003 0.00122 -0.00532 -0.00409 -0.00662 D27 -3.14077 -0.00004 0.00119 -0.00603 -0.00483 3.13758 D28 3.13692 0.00000 0.00367 -0.00437 -0.00071 3.13622 D29 -0.00132 0.00000 0.00364 -0.00507 -0.00145 -0.00276 Item Value Threshold Converged? Maximum Force 0.001126 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.132208 0.001800 NO RMS Displacement 0.037433 0.001200 NO Predicted change in Energy=-2.696879D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.851768 -0.310131 0.012708 2 1 0 -3.338423 0.643914 0.100612 3 1 0 -3.472199 -1.175066 0.149893 4 6 0 -1.566011 -0.412733 -0.245904 5 1 0 -1.112865 -1.386864 -0.321700 6 6 0 -0.628676 0.749664 -0.456230 7 1 0 -0.246945 0.724082 -1.473665 8 1 0 -1.163228 1.685758 -0.332785 9 6 0 0.575805 0.706485 0.519888 10 1 0 1.116432 -0.225118 0.389146 11 1 0 1.254513 1.515898 0.263460 12 6 0 0.142166 0.855519 1.956464 13 1 0 -0.428743 1.742625 2.173546 14 6 0 0.410747 0.001052 2.919961 15 1 0 0.973077 -0.897079 2.741327 16 1 0 0.078109 0.161530 3.927663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074599 0.000000 3 H 1.073250 1.824558 0.000000 4 C 1.315514 2.092372 2.090779 0.000000 5 H 2.072430 3.042288 2.415309 1.077041 0.000000 6 C 2.507031 2.768390 3.486774 1.507979 2.194833 7 H 3.172382 3.470160 4.079825 2.130653 2.555961 8 H 2.637063 2.450458 3.707915 2.138562 3.073055 9 C 3.610955 3.937116 4.479226 2.535046 2.818153 10 H 3.986921 4.547989 4.692033 2.762967 2.612417 11 H 4.500978 4.677813 5.440219 3.454624 3.791163 12 C 3.755072 3.950122 4.522235 3.062149 3.434154 13 H 3.841104 3.737708 4.676613 3.434048 4.060539 14 C 4.380977 4.734794 4.912616 3.755195 3.841363 15 H 4.734903 5.285552 5.152988 3.950329 3.738071 16 H 4.912588 5.152835 5.353758 4.522341 4.676861 6 7 8 9 10 6 C 0.000000 7 H 1.086990 0.000000 8 H 1.085014 1.751000 0.000000 9 C 1.550950 2.156729 2.170314 0.000000 10 H 2.170314 2.495964 3.060960 1.085014 0.000000 11 H 2.156726 2.428775 2.495963 1.086991 1.750999 12 C 2.535053 3.454629 2.762971 1.507979 2.138564 13 H 2.818096 3.791124 2.612354 2.194831 3.073054 14 C 3.611023 4.501031 3.986977 2.507036 2.637076 15 H 3.937225 4.677902 4.548077 2.768399 2.450477 16 H 4.479282 5.440264 4.692079 3.486776 3.707926 11 12 13 14 15 11 H 0.000000 12 C 2.130652 0.000000 13 H 2.556010 1.077042 0.000000 14 C 3.172333 1.315514 2.072428 0.000000 15 H 3.470085 2.092372 3.042287 1.074599 0.000000 16 H 4.079783 2.090778 2.415304 1.073250 1.824558 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 2.182124 -0.988499 -0.190728 2 1 0 2.326435 -0.923205 -1.253589 3 1 0 2.659473 -1.812408 0.304427 4 6 0 1.458081 -0.109021 0.467192 5 1 0 1.332359 -0.210696 1.532027 6 6 0 0.760554 1.076157 -0.151522 7 1 0 1.189442 1.992909 0.244924 8 1 0 0.917333 1.081382 -1.225137 9 6 0 -0.760509 1.076154 0.151482 10 1 0 -0.917289 1.081434 1.225096 11 1 0 -1.189405 1.992884 -0.245009 12 6 0 -1.458031 -0.109058 -0.467175 13 1 0 -1.332188 -0.210862 -1.531984 14 6 0 -2.182212 -0.988415 0.190755 15 1 0 -2.326640 -0.923000 1.253592 16 1 0 -2.659558 -1.812344 -0.304370 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7301592 2.1937259 1.7869516 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8014084773 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.003315 0.000001 Ang= 0.38 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=4722959. 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) = -231.691664054 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 -0.000081634 0.000138279 -0.000020101 2 1 -0.000009778 -0.000005453 -0.000031725 3 1 -0.000017717 0.000000188 0.000074872 4 6 0.000194779 -0.000367639 -0.000279813 5 1 -0.000165264 0.000054290 0.000021617 6 6 0.000118761 0.000073431 0.000010074 7 1 -0.000035949 -0.000041972 0.000013354 8 1 -0.000005919 -0.000075198 0.000072679 9 6 -0.000009804 0.000006202 -0.000140771 10 1 -0.000093581 0.000001698 0.000047346 11 1 -0.000019737 0.000000954 0.000053782 12 6 -0.000022415 0.000496972 0.000071543 13 1 0.000064965 -0.000128929 0.000099851 14 6 0.000111193 -0.000116977 -0.000016656 15 1 0.000026286 0.000017614 0.000012319 16 1 -0.000054185 -0.000053459 0.000011630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000496972 RMS 0.000120781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000442137 RMS 0.000126907 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 3 4 5 DE= -4.16D-05 DEPred=-2.70D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 1.7021D+00 3.9422D-01 Trust test= 1.54D+00 RLast= 1.31D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00147 0.00343 0.00635 0.01710 0.01724 Eigenvalues --- 0.03195 0.03195 0.03212 0.03343 0.04127 Eigenvalues --- 0.05042 0.05418 0.05494 0.09201 0.09282 Eigenvalues --- 0.12745 0.12784 0.15445 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16049 0.19904 0.21960 Eigenvalues --- 0.22000 0.23605 0.27796 0.31363 0.31373 Eigenvalues --- 0.35371 0.35374 0.35442 0.36011 0.36481 Eigenvalues --- 0.36521 0.36633 0.36695 0.36800 0.36837 Eigenvalues --- 0.62750 0.62837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.49532517D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02563 0.09435 -0.38018 0.22586 0.03435 Iteration 1 RMS(Cart)= 0.00283474 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03070 0.00000 0.00013 -0.00016 -0.00003 2.03067 R2 2.02815 0.00002 -0.00003 0.00011 0.00008 2.02823 R3 2.48596 0.00012 0.00007 0.00025 0.00031 2.48628 R4 2.03531 -0.00012 -0.00022 -0.00019 -0.00041 2.03490 R5 2.84967 0.00016 0.00072 -0.00015 0.00057 2.85024 R6 2.05411 -0.00002 -0.00044 0.00033 -0.00011 2.05400 R7 2.05038 -0.00005 0.00023 -0.00038 -0.00015 2.05023 R8 2.93087 0.00008 0.00017 -0.00011 0.00006 2.93093 R9 2.05038 -0.00005 0.00023 -0.00038 -0.00015 2.05023 R10 2.05412 -0.00002 -0.00044 0.00033 -0.00012 2.05400 R11 2.84967 0.00016 0.00073 -0.00016 0.00057 2.85024 R12 2.03531 -0.00012 -0.00022 -0.00019 -0.00041 2.03490 R13 2.48596 0.00012 0.00007 0.00025 0.00031 2.48628 R14 2.03070 0.00000 0.00013 -0.00016 -0.00003 2.03067 R15 2.02815 0.00002 -0.00003 0.00011 0.00008 2.02823 A1 2.03000 -0.00002 -0.00001 -0.00016 -0.00017 2.02983 A2 2.12698 -0.00001 0.00013 -0.00018 -0.00005 2.12694 A3 2.12620 0.00003 -0.00013 0.00034 0.00022 2.12641 A4 2.08931 0.00003 -0.00041 0.00032 -0.00009 2.08922 A5 2.18318 -0.00032 -0.00122 -0.00072 -0.00194 2.18125 A6 2.01069 0.00029 0.00163 0.00040 0.00203 2.01272 A7 1.90784 -0.00016 -0.00016 -0.00013 -0.00029 1.90755 A8 1.92083 -0.00015 -0.00079 -0.00054 -0.00132 1.91951 A9 1.95356 0.00044 0.00188 0.00009 0.00197 1.95553 A10 1.87529 0.00009 0.00054 -0.00018 0.00035 1.87565 A11 1.89200 -0.00009 -0.00087 0.00068 -0.00019 1.89181 A12 1.91243 -0.00014 -0.00067 0.00009 -0.00057 1.91186 A13 1.91243 -0.00014 -0.00067 0.00009 -0.00057 1.91186 A14 1.89200 -0.00009 -0.00087 0.00069 -0.00018 1.89182 A15 1.95357 0.00044 0.00188 0.00008 0.00197 1.95554 A16 1.87529 0.00009 0.00054 -0.00018 0.00035 1.87564 A17 1.92083 -0.00015 -0.00079 -0.00054 -0.00133 1.91951 A18 1.90784 -0.00016 -0.00016 -0.00013 -0.00029 1.90755 A19 2.01069 0.00029 0.00163 0.00040 0.00204 2.01272 A20 2.18319 -0.00032 -0.00122 -0.00072 -0.00194 2.18124 A21 2.08931 0.00003 -0.00041 0.00032 -0.00009 2.08922 A22 2.12698 -0.00001 0.00013 -0.00018 -0.00005 2.12694 A23 2.12619 0.00003 -0.00013 0.00034 0.00022 2.12641 A24 2.03000 -0.00002 -0.00001 -0.00016 -0.00017 2.02983 D1 3.13623 0.00002 0.00116 -0.00116 -0.00001 3.13622 D2 -0.00660 0.00004 0.00061 0.00063 0.00125 -0.00535 D3 -0.00276 0.00005 0.00162 -0.00107 0.00055 -0.00221 D4 3.13760 0.00007 0.00107 0.00073 0.00180 3.13941 D5 -2.02525 0.00005 -0.00100 0.00054 -0.00046 -2.02570 D6 0.03045 -0.00003 -0.00091 -0.00008 -0.00098 0.02947 D7 2.16157 -0.00002 -0.00101 -0.00029 -0.00129 2.16027 D8 1.11516 0.00006 -0.00151 0.00226 0.00075 1.11591 D9 -3.11232 -0.00001 -0.00142 0.00164 0.00023 -3.11210 D10 -0.98121 0.00000 -0.00152 0.00143 -0.00009 -0.98130 D11 1.01595 0.00000 0.00085 -0.00161 -0.00076 1.01519 D12 3.05761 -0.00002 0.00063 -0.00139 -0.00076 3.05685 D13 -1.11997 0.00000 0.00103 -0.00104 0.00000 -1.11998 D14 -1.08965 -0.00001 0.00045 -0.00196 -0.00152 -1.09117 D15 0.95201 -0.00003 0.00023 -0.00174 -0.00151 0.95050 D16 3.05761 -0.00002 0.00063 -0.00139 -0.00076 3.05685 D17 -3.13132 0.00001 0.00067 -0.00218 -0.00152 -3.13283 D18 -1.08966 -0.00001 0.00045 -0.00196 -0.00151 -1.09117 D19 1.01594 0.00000 0.00085 -0.00161 -0.00076 1.01519 D20 -0.98105 0.00000 -0.00154 0.00139 -0.00015 -0.98121 D21 2.16173 -0.00002 -0.00103 -0.00033 -0.00136 2.16037 D22 -3.11218 -0.00001 -0.00144 0.00160 0.00017 -3.11201 D23 0.03061 -0.00003 -0.00092 -0.00013 -0.00104 0.02957 D24 1.11531 0.00006 -0.00153 0.00222 0.00069 1.11600 D25 -2.02508 0.00005 -0.00101 0.00049 -0.00052 -2.02560 D26 -0.00662 0.00004 0.00061 0.00064 0.00126 -0.00536 D27 3.13758 0.00007 0.00107 0.00073 0.00181 3.13939 D28 3.13622 0.00002 0.00116 -0.00116 0.00000 3.13622 D29 -0.00276 0.00005 0.00162 -0.00107 0.00055 -0.00221 Item Value Threshold Converged? Maximum Force 0.000442 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.007182 0.001800 NO RMS Displacement 0.002832 0.001200 NO Predicted change in Energy=-2.958173D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.852703 -0.309470 0.010128 2 1 0 -3.337626 0.645549 0.096811 3 1 0 -3.474937 -1.173035 0.148103 4 6 0 -1.566768 -0.414663 -0.247403 5 1 0 -1.115527 -1.389534 -0.321959 6 6 0 -0.628859 0.747956 -0.456101 7 1 0 -0.246083 0.722538 -1.473084 8 1 0 -1.164740 1.683260 -0.333135 9 6 0 0.574925 0.707419 0.521043 10 1 0 1.115986 -0.224057 0.391854 11 1 0 1.253001 1.516974 0.263652 12 6 0 0.142693 0.857280 1.958272 13 1 0 -0.428898 1.743204 2.177302 14 6 0 0.413444 0.001688 2.920390 15 1 0 0.976618 -0.895503 2.739805 16 1 0 0.081463 0.159932 3.928708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074582 0.000000 3 H 1.073292 1.824482 0.000000 4 C 1.315681 2.092479 2.091091 0.000000 5 H 2.072342 3.042147 2.415501 1.076825 0.000000 6 C 2.506193 2.766517 3.486464 1.508281 2.196293 7 H 3.171660 3.468160 4.080066 2.130663 2.557708 8 H 2.634013 2.446044 3.705000 2.137816 3.073209 9 C 3.611610 3.935969 4.480689 2.537011 2.822320 10 H 3.987919 4.547298 4.694310 2.764444 2.616776 11 H 4.500775 4.675582 5.440854 3.455936 3.794819 12 C 3.758852 3.952529 4.526162 3.066774 3.439586 13 H 3.845120 3.740854 4.679792 3.439525 4.065934 14 C 4.385677 4.738953 4.917831 3.758923 3.845267 15 H 4.739015 5.288946 5.158515 3.952648 3.741060 16 H 4.917817 5.158432 5.358895 4.526226 4.679935 6 7 8 9 10 6 C 0.000000 7 H 1.086930 0.000000 8 H 1.084935 1.751114 0.000000 9 C 1.550983 2.156576 2.169867 0.000000 10 H 2.169867 2.495850 3.060258 1.084935 0.000000 11 H 2.156578 2.427886 2.495852 1.086930 1.751114 12 C 2.537015 3.455938 2.764448 1.508281 2.137816 13 H 2.822289 3.794799 2.616745 2.196294 3.073208 14 C 3.611649 4.500801 3.987954 2.506193 2.634013 15 H 3.936029 4.675626 4.547350 2.766518 2.446045 16 H 4.480723 5.440878 4.694343 3.486463 3.704999 11 12 13 14 15 11 H 0.000000 12 C 2.130662 0.000000 13 H 2.557738 1.076825 0.000000 14 C 3.171626 1.315681 2.072342 0.000000 15 H 3.468107 2.092480 3.042147 1.074582 0.000000 16 H 4.080037 2.091090 2.415500 1.073292 1.824482 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 2.184407 -0.987036 -0.191822 2 1 0 2.327839 -0.919461 -1.254642 3 1 0 2.662456 -1.811953 0.301065 4 6 0 1.460085 -0.109326 0.468481 5 1 0 1.335316 -0.213294 1.532988 6 6 0 0.760797 1.075151 -0.150325 7 1 0 1.188724 1.992260 0.246167 8 1 0 0.918632 1.079616 -1.223708 9 6 0 -0.760772 1.075148 0.150301 10 1 0 -0.918607 1.079639 1.223685 11 1 0 -1.188710 1.992243 -0.246212 12 6 0 -1.460055 -0.109350 -0.468473 13 1 0 -1.335218 -0.213393 -1.532964 14 6 0 -2.184456 -0.986987 0.191838 15 1 0 -2.327955 -0.919340 1.254645 16 1 0 -2.662508 -1.811915 -0.301028 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7376373 2.1891504 1.7850382 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7502104826 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000070 -0.000003 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691666900 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 0.000033309 -0.000017041 -0.000015321 2 1 -0.000001268 0.000003963 -0.000009354 3 1 -0.000002417 0.000007050 -0.000005118 4 6 -0.000015947 -0.000002554 0.000067316 5 1 0.000000245 -0.000001022 -0.000019686 6 6 0.000010580 0.000032315 0.000051755 7 1 0.000013800 0.000008274 -0.000008018 8 1 -0.000003969 0.000007189 -0.000009434 9 6 -0.000028873 -0.000046160 -0.000029371 10 1 0.000012559 -0.000000796 -0.000000737 11 1 0.000005625 0.000006412 -0.000016001 12 6 -0.000049959 -0.000046317 0.000011987 13 1 0.000015522 0.000012661 0.000001104 14 6 -0.000007482 0.000036259 -0.000016066 15 1 0.000009979 0.000002521 -0.000001017 16 1 0.000008295 -0.000002755 -0.000002038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067316 RMS 0.000021715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000058499 RMS 0.000013135 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 3 4 5 6 DE= -2.85D-06 DEPred=-2.96D-06 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 7.66D-03 DXNew= 1.7021D+00 2.2971D-02 Trust test= 9.62D-01 RLast= 7.66D-03 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00134 0.00346 0.00635 0.01708 0.01768 Eigenvalues --- 0.03195 0.03195 0.03211 0.03396 0.04118 Eigenvalues --- 0.05226 0.05416 0.05535 0.09218 0.09323 Eigenvalues --- 0.12157 0.12756 0.15226 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16061 0.19198 0.21963 Eigenvalues --- 0.22000 0.24077 0.28495 0.31363 0.31437 Eigenvalues --- 0.35371 0.35426 0.35442 0.35970 0.36521 Eigenvalues --- 0.36529 0.36633 0.36693 0.36800 0.36838 Eigenvalues --- 0.62837 0.62970 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.69228225D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82773 0.19840 0.00899 -0.07995 0.04483 Iteration 1 RMS(Cart)= 0.00236636 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00000 0.00003 -0.00002 0.00001 2.03068 R2 2.02823 0.00000 -0.00002 0.00001 -0.00001 2.02822 R3 2.48628 -0.00004 -0.00004 0.00001 -0.00004 2.48624 R4 2.03490 0.00000 0.00004 -0.00004 0.00000 2.03490 R5 2.85024 0.00000 0.00005 -0.00003 0.00003 2.85026 R6 2.05400 0.00001 -0.00006 0.00010 0.00005 2.05404 R7 2.05023 0.00001 0.00009 -0.00008 0.00001 2.05024 R8 2.93093 -0.00006 -0.00009 -0.00019 -0.00029 2.93065 R9 2.05023 0.00001 0.00009 -0.00008 0.00001 2.05024 R10 2.05400 0.00001 -0.00006 0.00010 0.00005 2.05405 R11 2.85024 0.00000 0.00005 -0.00003 0.00003 2.85026 R12 2.03490 0.00000 0.00004 -0.00004 0.00000 2.03490 R13 2.48628 -0.00004 -0.00004 0.00001 -0.00004 2.48624 R14 2.03067 0.00000 0.00003 -0.00002 0.00001 2.03068 R15 2.02823 0.00000 -0.00002 0.00001 -0.00001 2.02822 A1 2.02983 0.00000 0.00003 -0.00004 -0.00001 2.02982 A2 2.12694 -0.00001 0.00005 -0.00008 -0.00003 2.12691 A3 2.12641 0.00001 -0.00008 0.00012 0.00004 2.12646 A4 2.08922 0.00001 -0.00005 0.00009 0.00003 2.08925 A5 2.18125 0.00000 0.00012 -0.00015 -0.00004 2.18121 A6 2.01272 0.00000 -0.00006 0.00007 0.00000 2.01272 A7 1.90755 0.00001 -0.00003 0.00005 0.00002 1.90757 A8 1.91951 0.00001 0.00009 -0.00006 0.00003 1.91954 A9 1.95553 -0.00001 0.00002 -0.00005 -0.00002 1.95551 A10 1.87565 -0.00001 0.00000 -0.00005 -0.00005 1.87559 A11 1.89181 -0.00001 -0.00015 0.00005 -0.00010 1.89171 A12 1.91186 0.00002 0.00006 0.00007 0.00013 1.91198 A13 1.91186 0.00002 0.00006 0.00007 0.00013 1.91198 A14 1.89182 -0.00001 -0.00015 0.00005 -0.00010 1.89171 A15 1.95554 -0.00001 0.00002 -0.00005 -0.00002 1.95551 A16 1.87564 -0.00001 0.00000 -0.00005 -0.00005 1.87559 A17 1.91951 0.00001 0.00009 -0.00006 0.00003 1.91954 A18 1.90755 0.00001 -0.00003 0.00005 0.00002 1.90757 A19 2.01272 0.00000 -0.00006 0.00007 0.00000 2.01272 A20 2.18124 0.00000 0.00012 -0.00015 -0.00003 2.18121 A21 2.08922 0.00001 -0.00005 0.00009 0.00003 2.08925 A22 2.12694 -0.00001 0.00005 -0.00008 -0.00003 2.12691 A23 2.12641 0.00001 -0.00008 0.00012 0.00004 2.12646 A24 2.02983 0.00000 0.00003 -0.00004 -0.00001 2.02982 D1 3.13622 0.00002 0.00014 0.00050 0.00064 3.13686 D2 -0.00535 0.00000 -0.00034 -0.00001 -0.00035 -0.00570 D3 -0.00221 0.00000 0.00016 0.00012 0.00028 -0.00193 D4 3.13941 -0.00001 -0.00032 -0.00040 -0.00071 3.13870 D5 -2.02570 0.00001 0.00242 0.00048 0.00289 -2.02281 D6 0.02947 0.00001 0.00245 0.00041 0.00286 0.03233 D7 2.16027 0.00003 0.00261 0.00042 0.00302 2.16330 D8 1.11591 -0.00001 0.00196 -0.00002 0.00194 1.11785 D9 -3.11210 -0.00001 0.00199 -0.00009 0.00190 -3.11020 D10 -0.98130 0.00001 0.00215 -0.00008 0.00207 -0.97923 D11 1.01519 0.00000 0.00131 -0.00080 0.00051 1.01570 D12 3.05685 -0.00001 0.00125 -0.00080 0.00046 3.05731 D13 -1.11998 -0.00001 0.00114 -0.00073 0.00040 -1.11958 D14 -1.09117 0.00000 0.00143 -0.00086 0.00057 -1.09060 D15 0.95050 0.00000 0.00137 -0.00086 0.00052 0.95101 D16 3.05685 -0.00001 0.00125 -0.00080 0.00046 3.05731 D17 -3.13283 0.00001 0.00148 -0.00086 0.00062 -3.13221 D18 -1.09117 0.00000 0.00142 -0.00086 0.00057 -1.09060 D19 1.01519 0.00000 0.00131 -0.00079 0.00051 1.01570 D20 -0.98121 0.00001 0.00216 -0.00011 0.00205 -0.97916 D21 2.16037 0.00002 0.00262 0.00038 0.00300 2.16337 D22 -3.11201 -0.00001 0.00200 -0.00012 0.00189 -3.11013 D23 0.02957 0.00001 0.00246 0.00037 0.00284 0.03240 D24 1.11600 -0.00001 0.00197 -0.00005 0.00192 1.11792 D25 -2.02560 0.00001 0.00243 0.00044 0.00287 -2.02273 D26 -0.00536 0.00000 -0.00034 -0.00001 -0.00035 -0.00571 D27 3.13939 -0.00001 -0.00032 -0.00039 -0.00071 3.13869 D28 3.13622 0.00002 0.00014 0.00050 0.00064 3.13686 D29 -0.00221 0.00000 0.00016 0.00012 0.00028 -0.00193 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.009054 0.001800 NO RMS Displacement 0.002365 0.001200 NO Predicted change in Energy=-1.502151D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.854013 -0.308887 0.007885 2 1 0 -3.339098 0.646284 0.092020 3 1 0 -3.476651 -1.172211 0.145498 4 6 0 -1.567531 -0.414475 -0.246637 5 1 0 -1.116216 -1.389454 -0.319288 6 6 0 -0.629274 0.747857 -0.455472 7 1 0 -0.246535 0.722265 -1.472489 8 1 0 -1.164855 1.683354 -0.332593 9 6 0 0.574512 0.706906 0.521412 10 1 0 1.115640 -0.224490 0.391870 11 1 0 1.252537 1.516576 0.264149 12 6 0 0.142433 0.856334 1.958748 13 1 0 -0.430753 1.741239 2.177722 14 6 0 0.415965 0.001998 2.921170 15 1 0 0.981301 -0.893862 2.740708 16 1 0 0.084529 0.160103 3.929683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074588 0.000000 3 H 1.073286 1.824474 0.000000 4 C 1.315662 2.092450 2.091094 0.000000 5 H 2.072343 3.042139 2.415549 1.076823 0.000000 6 C 2.506166 2.766443 3.486457 1.508295 2.196306 7 H 3.170761 3.466613 4.079286 2.130709 2.558432 8 H 2.634047 2.446046 3.705026 2.137854 3.073222 9 C 3.612523 3.937561 4.481552 2.536876 2.821358 10 H 3.989073 4.548938 4.695531 2.764632 2.616116 11 H 4.501304 4.676553 5.441404 3.455813 3.794259 12 C 3.760624 3.955989 4.527763 3.066375 3.437617 13 H 3.844918 3.742666 4.679275 3.437570 4.062777 14 C 4.390516 4.745492 4.922965 3.760680 3.845035 15 H 4.745540 5.296550 5.165843 3.956082 3.742828 16 H 4.922954 5.165776 5.364431 4.527813 4.679388 6 7 8 9 10 6 C 0.000000 7 H 1.086954 0.000000 8 H 1.084942 1.751104 0.000000 9 C 1.550832 2.156385 2.169832 0.000000 10 H 2.169832 2.495535 3.060289 1.084942 0.000000 11 H 2.156385 2.427768 2.495536 1.086954 1.751104 12 C 2.536879 3.455815 2.764635 1.508295 2.137854 13 H 2.821334 3.794243 2.616092 2.196306 3.073221 14 C 3.612554 4.501326 3.989101 2.506166 2.634047 15 H 3.937609 4.676588 4.548979 2.766443 2.446047 16 H 4.481579 5.441423 4.695556 3.486457 3.705027 11 12 13 14 15 11 H 0.000000 12 C 2.130708 0.000000 13 H 2.558456 1.076823 0.000000 14 C 3.170735 1.315662 2.072343 0.000000 15 H 3.466573 2.092451 3.042139 1.074588 0.000000 16 H 4.079265 2.091094 2.415548 1.073286 1.824474 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 2.186887 -0.985860 -0.191296 2 1 0 2.332684 -0.916540 -1.253688 3 1 0 2.665195 -1.810658 0.301528 4 6 0 1.459845 -0.110097 0.468564 5 1 0 1.333209 -0.215396 1.532718 6 6 0 0.760749 1.074554 -0.150160 7 1 0 1.188555 1.991592 0.246694 8 1 0 0.918932 1.079340 -1.223498 9 6 0 -0.760730 1.074552 0.150141 10 1 0 -0.918912 1.079358 1.223479 11 1 0 -1.188542 1.991578 -0.246731 12 6 0 -1.459822 -0.110115 -0.468558 13 1 0 -1.333132 -0.215473 -1.532699 14 6 0 -2.186927 -0.985822 0.191308 15 1 0 -2.332775 -0.916444 1.253689 16 1 0 -2.665235 -1.810629 -0.301499 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453225 2.1863593 1.7837888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7365152986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000179 -0.000001 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691667015 A.U. after 9 cycles NFock= 9 Conv=0.19D-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 0.000002886 -0.000006662 -0.000013441 2 1 0.000000796 0.000001296 0.000007805 3 1 0.000000060 0.000002279 0.000005749 4 6 -0.000013821 -0.000000624 -0.000018506 5 1 0.000005220 0.000000134 0.000007788 6 6 0.000011274 0.000003275 0.000018881 7 1 -0.000006581 -0.000001517 -0.000005141 8 1 -0.000000608 0.000001577 -0.000003730 9 6 -0.000017042 -0.000007747 -0.000011691 10 1 0.000004091 0.000000992 -0.000000309 11 1 0.000005372 0.000000792 0.000006268 12 6 0.000019159 0.000004567 0.000012076 13 1 -0.000007697 -0.000001982 -0.000004508 14 6 0.000006249 0.000013513 0.000002049 15 1 -0.000005804 -0.000005019 -0.000001670 16 1 -0.000003555 -0.000004874 -0.000001620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019159 RMS 0.000007981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009533 RMS 0.000003801 Search for a local minimum. Step number 7 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 3 4 5 6 7 DE= -1.14D-07 DEPred=-1.50D-07 R= 7.62D-01 Trust test= 7.62D-01 RLast= 8.88D-03 DXMaxT set to 1.01D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00130 0.00346 0.00635 0.01708 0.02027 Eigenvalues --- 0.03195 0.03195 0.03411 0.03590 0.04118 Eigenvalues --- 0.05131 0.05416 0.05474 0.09218 0.09422 Eigenvalues --- 0.12660 0.12756 0.15245 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16037 0.19226 0.21963 Eigenvalues --- 0.22000 0.24097 0.28503 0.31363 0.31444 Eigenvalues --- 0.35371 0.35391 0.35442 0.36036 0.36521 Eigenvalues --- 0.36553 0.36633 0.36696 0.36800 0.36839 Eigenvalues --- 0.62837 0.62895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.59369081D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87321 0.13774 -0.01736 0.00966 -0.00325 Iteration 1 RMS(Cart)= 0.00018309 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00001 0.00000 2.03068 R2 2.02822 0.00000 0.00000 -0.00001 0.00000 2.02821 R3 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R4 2.03490 0.00000 0.00000 0.00000 0.00001 2.03491 R5 2.85026 0.00000 -0.00001 0.00002 0.00001 2.85028 R6 2.05404 0.00000 0.00000 0.00000 0.00001 2.05405 R7 2.05024 0.00000 -0.00001 0.00001 0.00000 2.05025 R8 2.93065 0.00000 0.00004 -0.00006 -0.00002 2.93063 R9 2.05024 0.00000 -0.00001 0.00001 0.00000 2.05025 R10 2.05405 0.00000 0.00000 0.00000 0.00001 2.05405 R11 2.85026 0.00000 -0.00001 0.00002 0.00001 2.85028 R12 2.03490 0.00000 0.00000 0.00000 0.00001 2.03491 R13 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R14 2.03068 0.00000 0.00000 0.00001 0.00000 2.03068 R15 2.02822 0.00000 0.00000 -0.00001 0.00000 2.02821 A1 2.02982 0.00000 0.00000 -0.00001 -0.00001 2.02981 A2 2.12691 0.00000 0.00000 -0.00001 -0.00001 2.12690 A3 2.12646 0.00000 0.00000 0.00002 0.00002 2.12648 A4 2.08925 0.00000 0.00000 0.00001 0.00001 2.08926 A5 2.18121 0.00000 0.00003 -0.00001 0.00002 2.18123 A6 2.01272 -0.00001 -0.00003 0.00000 -0.00004 2.01269 A7 1.90757 -0.00001 -0.00001 -0.00004 -0.00005 1.90752 A8 1.91954 0.00000 0.00000 0.00002 0.00002 1.91956 A9 1.95551 0.00000 0.00000 0.00000 0.00000 1.95551 A10 1.87559 0.00000 0.00000 -0.00003 -0.00003 1.87556 A11 1.89171 0.00001 0.00005 -0.00002 0.00003 1.89174 A12 1.91198 0.00000 -0.00004 0.00006 0.00003 1.91201 A13 1.91198 0.00000 -0.00004 0.00006 0.00003 1.91201 A14 1.89171 0.00001 0.00005 -0.00002 0.00003 1.89174 A15 1.95551 0.00000 0.00000 0.00000 0.00000 1.95551 A16 1.87559 0.00000 0.00000 -0.00003 -0.00003 1.87556 A17 1.91954 0.00000 0.00000 0.00002 0.00002 1.91956 A18 1.90757 -0.00001 -0.00001 -0.00004 -0.00005 1.90752 A19 2.01272 -0.00001 -0.00003 0.00000 -0.00004 2.01269 A20 2.18121 0.00000 0.00003 -0.00001 0.00002 2.18123 A21 2.08925 0.00000 0.00000 0.00001 0.00001 2.08926 A22 2.12691 0.00000 0.00000 -0.00001 -0.00001 2.12690 A23 2.12646 0.00000 0.00000 0.00002 0.00002 2.12648 A24 2.02982 0.00000 0.00000 -0.00001 -0.00001 2.02981 D1 3.13686 -0.00001 -0.00007 -0.00019 -0.00026 3.13660 D2 -0.00570 0.00000 0.00007 -0.00013 -0.00006 -0.00576 D3 -0.00193 0.00000 -0.00002 0.00002 0.00001 -0.00192 D4 3.13870 0.00001 0.00012 0.00009 0.00021 3.13890 D5 -2.02281 0.00000 -0.00018 0.00012 -0.00006 -2.02287 D6 0.03233 -0.00001 -0.00019 0.00007 -0.00011 0.03222 D7 2.16330 0.00000 -0.00023 0.00017 -0.00006 2.16323 D8 1.11785 0.00001 -0.00005 0.00018 0.00013 1.11798 D9 -3.11020 0.00000 -0.00006 0.00014 0.00008 -3.11012 D10 -0.97923 0.00000 -0.00010 0.00023 0.00013 -0.97910 D11 1.01570 0.00000 -0.00010 -0.00013 -0.00024 1.01546 D12 3.05731 0.00000 -0.00010 -0.00014 -0.00024 3.05707 D13 -1.11958 -0.00001 -0.00008 -0.00020 -0.00028 -1.11986 D14 -1.09060 0.00000 -0.00012 -0.00007 -0.00019 -1.09079 D15 0.95101 0.00000 -0.00011 -0.00008 -0.00019 0.95082 D16 3.05731 0.00000 -0.00010 -0.00014 -0.00024 3.05707 D17 -3.13221 0.00000 -0.00012 -0.00007 -0.00019 -3.13240 D18 -1.09060 0.00000 -0.00012 -0.00007 -0.00019 -1.09079 D19 1.01570 0.00000 -0.00010 -0.00013 -0.00024 1.01546 D20 -0.97916 0.00000 -0.00010 0.00020 0.00011 -0.97905 D21 2.16337 0.00000 -0.00023 0.00014 -0.00009 2.16329 D22 -3.11013 0.00000 -0.00005 0.00011 0.00006 -3.11007 D23 0.03240 -0.00001 -0.00018 0.00005 -0.00013 0.03227 D24 1.11792 0.00001 -0.00004 0.00015 0.00011 1.11803 D25 -2.02273 0.00000 -0.00018 0.00009 -0.00008 -2.02282 D26 -0.00571 0.00000 0.00007 -0.00013 -0.00006 -0.00577 D27 3.13869 0.00001 0.00012 0.00009 0.00021 3.13889 D28 3.13686 -0.00001 -0.00007 -0.00019 -0.00026 3.13660 D29 -0.00193 0.00000 -0.00002 0.00002 0.00001 -0.00192 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000646 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-8.960851D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0849 -DE/DX = 0.0 ! ! R10 R(9,11) 1.087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8627 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8371 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7052 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9741 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3206 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.2959 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9813 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.0425 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4634 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3871 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.5486 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.5486 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3871 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0427 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4634 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9813 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2958 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3206 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9741 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7052 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8627 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8371 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.729 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3265 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1105 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.834 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -115.8985 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 1.8523 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 123.9478 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 64.0482 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -178.201 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -56.1055 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.1952 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 175.171 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -64.1471 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.4867 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 54.4891 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 175.171 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -179.4625 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -62.4867 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.1952 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -56.1015 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 123.9522 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -178.1971 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 1.8566 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 64.0523 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -115.894 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3271 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.8334 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.7288 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1107 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.854013 -0.308887 0.007885 2 1 0 -3.339098 0.646284 0.092020 3 1 0 -3.476651 -1.172211 0.145498 4 6 0 -1.567531 -0.414475 -0.246637 5 1 0 -1.116216 -1.389454 -0.319288 6 6 0 -0.629274 0.747857 -0.455472 7 1 0 -0.246535 0.722265 -1.472489 8 1 0 -1.164855 1.683354 -0.332593 9 6 0 0.574512 0.706906 0.521412 10 1 0 1.115640 -0.224490 0.391870 11 1 0 1.252537 1.516576 0.264149 12 6 0 0.142433 0.856334 1.958748 13 1 0 -0.430753 1.741239 2.177722 14 6 0 0.415965 0.001998 2.921170 15 1 0 0.981301 -0.893862 2.740708 16 1 0 0.084529 0.160103 3.929683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074588 0.000000 3 H 1.073286 1.824474 0.000000 4 C 1.315662 2.092450 2.091094 0.000000 5 H 2.072343 3.042139 2.415549 1.076823 0.000000 6 C 2.506166 2.766443 3.486457 1.508295 2.196306 7 H 3.170761 3.466613 4.079286 2.130709 2.558432 8 H 2.634047 2.446046 3.705026 2.137854 3.073222 9 C 3.612523 3.937561 4.481552 2.536876 2.821358 10 H 3.989073 4.548938 4.695531 2.764632 2.616116 11 H 4.501304 4.676553 5.441404 3.455813 3.794259 12 C 3.760624 3.955989 4.527763 3.066375 3.437617 13 H 3.844918 3.742666 4.679275 3.437570 4.062777 14 C 4.390516 4.745492 4.922965 3.760680 3.845035 15 H 4.745540 5.296550 5.165843 3.956082 3.742828 16 H 4.922954 5.165776 5.364431 4.527813 4.679388 6 7 8 9 10 6 C 0.000000 7 H 1.086954 0.000000 8 H 1.084942 1.751104 0.000000 9 C 1.550832 2.156385 2.169832 0.000000 10 H 2.169832 2.495535 3.060289 1.084942 0.000000 11 H 2.156385 2.427768 2.495536 1.086954 1.751104 12 C 2.536879 3.455815 2.764635 1.508295 2.137854 13 H 2.821334 3.794243 2.616092 2.196306 3.073221 14 C 3.612554 4.501326 3.989101 2.506166 2.634047 15 H 3.937609 4.676588 4.548979 2.766443 2.446047 16 H 4.481579 5.441423 4.695556 3.486457 3.705027 11 12 13 14 15 11 H 0.000000 12 C 2.130708 0.000000 13 H 2.558456 1.076823 0.000000 14 C 3.170735 1.315662 2.072343 0.000000 15 H 3.466573 2.092451 3.042139 1.074588 0.000000 16 H 4.079265 2.091094 2.415548 1.073286 1.824474 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 2.186887 -0.985860 -0.191296 2 1 0 2.332684 -0.916540 -1.253688 3 1 0 2.665195 -1.810658 0.301528 4 6 0 1.459845 -0.110097 0.468564 5 1 0 1.333209 -0.215396 1.532718 6 6 0 0.760749 1.074554 -0.150160 7 1 0 1.188555 1.991592 0.246694 8 1 0 0.918932 1.079340 -1.223498 9 6 0 -0.760730 1.074552 0.150141 10 1 0 -0.918912 1.079358 1.223479 11 1 0 -1.188542 1.991578 -0.246731 12 6 0 -1.459822 -0.110115 -0.468558 13 1 0 -1.333132 -0.215473 -1.532699 14 6 0 -2.186927 -0.985822 0.191308 15 1 0 -2.332775 -0.916444 1.253689 16 1 0 -2.665235 -1.810629 -0.301499 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453225 2.1863593 1.7837888 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75869 -0.75497 -0.64665 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59899 -0.55352 -0.52384 -0.49998 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19002 0.19677 0.28445 0.28763 0.30651 Alpha virt. eigenvalues -- 0.32441 0.33117 0.35707 0.36486 0.37662 Alpha virt. eigenvalues -- 0.38332 0.38906 0.44019 0.50062 0.52805 Alpha virt. eigenvalues -- 0.59279 0.61876 0.84678 0.90497 0.93241 Alpha virt. eigenvalues -- 0.94760 0.94785 1.01701 1.02382 1.05185 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12180 1.12276 1.15000 Alpha virt. eigenvalues -- 1.19762 1.23002 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37259 1.40326 1.40430 1.44116 Alpha virt. eigenvalues -- 1.46234 1.48703 1.62136 1.62820 1.65836 Alpha virt. eigenvalues -- 1.72974 1.76958 1.97846 2.18690 2.25549 Alpha virt. eigenvalues -- 2.49062 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187665 0.399978 0.396374 0.549010 -0.040204 -0.078349 2 H 0.399978 0.472001 -0.021817 -0.055068 0.002328 -0.001964 3 H 0.396374 -0.021817 0.467188 -0.051148 -0.002165 0.002631 4 C 0.549010 -0.055068 -0.051148 5.266740 0.398152 0.267075 5 H -0.040204 0.002328 -0.002165 0.398152 0.461012 -0.041259 6 C -0.078349 -0.001964 0.002631 0.267075 -0.041259 5.458639 7 H 0.000532 0.000080 -0.000064 -0.048809 -0.000153 0.387703 8 H 0.001954 0.002358 0.000056 -0.050535 0.002267 0.391223 9 C 0.000848 0.000001 -0.000071 -0.090294 -0.000405 0.248420 10 H 0.000080 0.000004 0.000001 -0.001256 0.001945 -0.041202 11 H -0.000049 0.000000 0.000001 0.003923 -0.000024 -0.045029 12 C 0.000696 0.000027 0.000006 0.001761 0.000186 -0.090292 13 H 0.000060 0.000028 0.000001 0.000186 0.000019 -0.000405 14 C -0.000064 0.000000 0.000004 0.000695 0.000060 0.000848 15 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 16 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 7 8 9 10 11 12 1 C 0.000532 0.001954 0.000848 0.000080 -0.000049 0.000696 2 H 0.000080 0.002358 0.000001 0.000004 0.000000 0.000027 3 H -0.000064 0.000056 -0.000071 0.000001 0.000001 0.000006 4 C -0.048809 -0.050535 -0.090294 -0.001256 0.003923 0.001761 5 H -0.000153 0.002267 -0.000405 0.001945 -0.000024 0.000186 6 C 0.387703 0.391223 0.248420 -0.041202 -0.045029 -0.090292 7 H 0.503803 -0.023220 -0.045029 -0.001296 -0.001407 0.003923 8 H -0.023220 0.501015 -0.041202 0.002908 -0.001296 -0.001256 9 C -0.045029 -0.041202 5.458641 0.391223 0.387702 0.267074 10 H -0.001296 0.002908 0.391223 0.501014 -0.023220 -0.050535 11 H -0.001407 -0.001296 0.387702 -0.023220 0.503803 -0.048810 12 C 0.003923 -0.001256 0.267074 -0.050535 -0.048810 5.266738 13 H -0.000024 0.001945 -0.041259 0.002267 -0.000153 0.398152 14 C -0.000049 0.000080 -0.078349 0.001954 0.000531 0.549012 15 H 0.000000 0.000004 -0.001964 0.002358 0.000080 -0.055068 16 H 0.000001 0.000001 0.002631 0.000056 -0.000064 -0.051148 13 14 15 16 1 C 0.000060 -0.000064 0.000000 0.000004 2 H 0.000028 0.000000 0.000000 0.000000 3 H 0.000001 0.000004 0.000000 0.000000 4 C 0.000186 0.000695 0.000027 0.000006 5 H 0.000019 0.000060 0.000028 0.000001 6 C -0.000405 0.000848 0.000001 -0.000071 7 H -0.000024 -0.000049 0.000000 0.000001 8 H 0.001945 0.000080 0.000004 0.000001 9 C -0.041259 -0.078349 -0.001964 0.002631 10 H 0.002267 0.001954 0.002358 0.000056 11 H -0.000153 0.000531 0.000080 -0.000064 12 C 0.398152 0.549012 -0.055068 -0.051148 13 H 0.461012 -0.040204 0.002328 -0.002165 14 C -0.040204 5.187665 0.399978 0.396374 15 H 0.002328 0.399978 0.472001 -0.021817 16 H -0.002165 0.396374 -0.021817 0.467188 Mulliken charges: 1 1 C -0.418535 2 H 0.202043 3 H 0.209003 4 C -0.190466 5 H 0.218213 6 C -0.457968 7 H 0.224011 8 H 0.213697 9 C -0.457966 10 H 0.213697 11 H 0.224012 12 C -0.190465 13 H 0.218213 14 C -0.418536 15 H 0.202043 16 H 0.209003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007488 4 C 0.027747 6 C -0.020260 9 C -0.020257 12 C 0.027748 14 C -0.007489 Electronic spatial extent (au): = 735.8559 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3808 Z= 0.0000 Tot= 0.3808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7321 YY= -38.3917 ZZ= -36.3684 XY= 0.0000 XZ= -0.6209 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9013 YY= 0.4390 ZZ= 2.4623 XY= 0.0000 XZ= -0.6209 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0006 YYY= 1.2419 ZZZ= 0.0001 XYY= 0.0002 XXY= -8.2189 XXZ= 0.0006 XZZ= 0.0002 YZZ= -0.8664 YYZ= -0.0002 XYZ= -0.3115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2124 YYYY= -250.2741 ZZZZ= -92.9441 XXXY= 0.0008 XXXZ= -8.4750 YYYX= -0.0003 YYYZ= 0.0002 ZZZX= -3.2535 ZZZY= 0.0005 XXYY= -136.6776 XXZZ= -121.0354 YYZZ= -59.6653 XXYZ= 0.0000 YYXZ= 3.8760 ZZXY= -0.0002 N-N= 2.187365152986D+02 E-N=-9.757240968993D+02 KE= 2.312793145196D+02 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,-2.8540125821,-0. 3088873343,0.0078850606\H,-3.3390975693,0.6462841135,0.0920200772\H,-3 .4766511983,-1.1722108653,0.1454984171\C,-1.5675305615,-0.4144752494,- 0.2466374836\H,-1.1162157105,-1.3894543832,-0.3192882227\C,-0.62927436 25,0.7478571573,-0.4554719121\H,-0.2465347264,0.7222652367,-1.47248891 33\H,-1.1648551071,1.6833535122,-0.3325931495\C,0.574511561,0.70690597 55,0.5214124284\H,1.1156395841,-0.2244900333,0.3918696678\H,1.25253729 98,1.5165760461,0.2641491533\C,0.1424329673,0.8563342234,1.9587479836\ H,-0.4307527001,1.7412388794,2.1777215625\C,0.4159649231,0.0019983364, 2.9211704393\H,0.9813013219,-0.893862483,2.740707787\H,0.0845290107,0. 160102908,3.9296827245\\Version=EM64M-G09RevD.01\State=1-A\HF=-231.691 667\RMSD=1.891e-09\RMSF=7.981e-06\Dipole=0.0866381,0.0640387,-0.104080 5\Quadrupole=-0.4383721,1.3443385,-0.9059664,-1.0619521,-1.2900994,-0. 257547\PG=C01 [X(C6H10)]\\@ ERROR IS A HARDY PLANT... IT FLOURISHETH IN EVERY SOIL. MARTIN FARQUHAR TUPPER Job cpu time: 0 days 0 hours 0 minutes 7.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 9 15:46:02 2015.