Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4400. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\config3_2.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.82133 0.61747 0.00198 H 2.63012 1.5176 -0.55294 H 3.78012 0.5471 0.47941 C 1.92965 -0.34664 0.08866 H 2.15688 -1.23436 0.65463 C 0.55819 -0.30893 -0.53928 H 0.45175 0.57468 -1.15745 H 0.42599 -1.17745 -1.17923 C -0.55819 -0.30867 0.5394 H -0.42601 -1.17682 1.17983 H -0.45176 0.57528 1.1571 C -1.92962 -0.34668 -0.08856 H -2.15662 -1.23434 -0.6547 C -2.82137 0.61742 -0.00217 H -2.6303 1.5176 0.55272 H -3.78012 0.54689 -0.47964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.077 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0836 estimate D2E/DX2 ! ! R7 R(6,8) 1.0869 estimate D2E/DX2 ! ! R8 R(6,9) 1.5524 estimate D2E/DX2 ! ! R9 R(9,10) 1.0869 estimate D2E/DX2 ! ! R10 R(9,11) 1.0836 estimate D2E/DX2 ! ! R11 R(9,12) 1.5088 estimate D2E/DX2 ! ! R12 R(12,13) 1.077 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3305 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8081 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8612 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6998 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.7579 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5348 estimate D2E/DX2 ! ! A7 A(4,6,7) 110.3082 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.6103 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3762 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6831 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.0029 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.7718 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.7738 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.0016 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3741 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6825 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.6124 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.3082 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5377 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.7558 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6984 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8076 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8615 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3307 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9602 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -1.0103 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1933 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.1432 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 6.0336 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 124.4373 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -115.1446 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -174.9773 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -56.5736 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 63.8446 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -55.999 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 61.153 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -176.912 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -177.9362 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.7842 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 61.1508 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 64.9114 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -177.9366 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -56.0016 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 63.8021 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -115.157 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -56.6186 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 124.4223 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -175.0228 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 6.0181 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -1.0257 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.1393 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9446 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.2205 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 2.821330 0.617473 0.001984 2 1 0 2.630119 1.517597 -0.552942 3 1 0 3.780116 0.547104 0.479411 4 6 0 1.929649 -0.346640 0.088663 5 1 0 2.156882 -1.234361 0.654632 6 6 0 0.558188 -0.308933 -0.539276 7 1 0 0.451749 0.574683 -1.157450 8 1 0 0.425993 -1.177446 -1.179233 9 6 0 -0.558194 -0.308667 0.539401 10 1 0 -0.426005 -1.176824 1.179828 11 1 0 -0.451757 0.575277 1.157101 12 6 0 -1.929618 -0.346678 -0.088561 13 1 0 -2.156618 -1.234340 -0.654704 14 6 0 -2.821365 0.617415 -0.002165 15 1 0 -2.630301 1.517598 0.552716 16 1 0 -3.780117 0.546887 -0.479635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073386 1.824857 0.000000 4 C 1.316102 2.092295 2.091816 0.000000 5 H 2.072855 3.042279 2.416446 1.077035 0.000000 6 C 2.504597 2.762119 3.485878 1.508852 2.199466 7 H 2.638377 2.449451 3.709191 2.141453 3.076322 8 H 3.217864 3.537466 4.120111 2.135130 2.522355 9 C 3.545100 3.833248 4.422316 2.528629 2.870857 10 H 3.892558 4.427448 4.599345 2.725611 2.636370 11 H 3.471192 3.648311 4.285885 2.768137 3.214383 12 C 4.848638 4.947966 5.807108 3.863334 4.247328 13 H 5.351674 5.522351 6.301156 4.247137 4.507842 14 C 5.642697 5.552689 6.619397 4.848689 5.351952 15 H 5.552821 5.375361 6.483879 4.948118 5.522751 16 H 6.619369 6.483731 7.620820 5.807131 6.301377 6 7 8 9 10 6 C 0.000000 7 H 1.083627 0.000000 8 H 1.086892 1.752454 0.000000 9 C 1.552369 2.163237 2.162661 0.000000 10 H 2.162681 3.049771 2.508201 1.086884 0.000000 11 H 2.163217 2.484647 3.049744 1.083623 1.752437 12 C 2.528586 2.768093 2.725554 1.508836 2.135136 13 H 2.870517 3.213860 2.635952 2.199481 2.522665 14 C 3.545135 3.471280 3.892601 2.504569 3.217787 15 H 3.833422 3.648670 4.427622 2.762074 3.537245 16 H 4.422315 4.285895 4.599360 3.485856 4.120080 11 12 13 14 15 11 H 0.000000 12 C 2.141436 0.000000 13 H 3.076345 1.077029 0.000000 14 C 2.638317 1.316113 2.072847 0.000000 15 H 2.449348 2.092299 3.042269 1.074582 0.000000 16 H 3.709136 2.091828 2.416437 1.073386 1.824857 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 2.821330 0.617473 0.001984 2 1 0 2.630119 1.517597 -0.552942 3 1 0 3.780116 0.547104 0.479411 4 6 0 1.929649 -0.346640 0.088663 5 1 0 2.156882 -1.234361 0.654632 6 6 0 0.558188 -0.308933 -0.539276 7 1 0 0.451749 0.574683 -1.157450 8 1 0 0.425993 -1.177446 -1.179233 9 6 0 -0.558194 -0.308667 0.539401 10 1 0 -0.426005 -1.176824 1.179828 11 1 0 -0.451757 0.575277 1.157101 12 6 0 -1.929618 -0.346678 -0.088561 13 1 0 -2.156618 -1.234340 -0.654704 14 6 0 -2.821365 0.617415 -0.002165 15 1 0 -2.630301 1.517598 0.552716 16 1 0 -3.780117 0.546887 -0.479635 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4153169 1.4220079 1.3774918 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2966216379 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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=4722433. 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) = -231.692602357 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05385 -0.97653 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63384 -0.60301 Alpha occ. eigenvalues -- -0.59556 -0.54877 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46332 -0.37325 -0.35181 Alpha virt. eigenvalues -- 0.18368 0.19669 0.27887 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30701 0.33669 0.35885 0.36285 0.36851 Alpha virt. eigenvalues -- 0.38330 0.39352 0.43978 0.51374 0.52702 Alpha virt. eigenvalues -- 0.60498 0.60504 0.86232 0.89315 0.93991 Alpha virt. eigenvalues -- 0.95000 0.97506 0.99924 1.01452 1.02002 Alpha virt. eigenvalues -- 1.08619 1.10574 1.12083 1.12152 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39102 1.41125 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47148 1.62021 1.64191 1.73402 Alpha virt. eigenvalues -- 1.73435 1.79838 1.99837 2.14837 2.23386 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194355 0.399771 0.396082 0.545297 -0.040747 -0.079764 2 H 0.399771 0.468198 -0.021613 -0.054733 0.002314 -0.001870 3 H 0.396082 -0.021613 0.466463 -0.051328 -0.002133 0.002631 4 C 0.545297 -0.054733 -0.051328 5.269472 0.397885 0.272577 5 H -0.040747 0.002314 -0.002133 0.397885 0.460075 -0.040299 6 C -0.079764 -0.001870 0.002631 0.272577 -0.040299 5.464885 7 H 0.001737 0.002200 0.000057 -0.047384 0.002134 0.389220 8 H 0.000965 0.000058 -0.000062 -0.048115 -0.000488 0.385500 9 C 0.000820 0.000055 -0.000068 -0.081844 -0.000068 0.233666 10 H 0.000192 0.000004 0.000000 0.000340 0.001576 -0.050088 11 H 0.000842 0.000054 -0.000009 0.000412 0.000191 -0.042661 12 C -0.000035 -0.000002 0.000001 0.004569 -0.000063 -0.081852 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000070 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000821 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.001737 0.000965 0.000820 0.000192 0.000842 -0.000035 2 H 0.002200 0.000058 0.000055 0.000004 0.000054 -0.000002 3 H 0.000057 -0.000062 -0.000068 0.000000 -0.000009 0.000001 4 C -0.047384 -0.048115 -0.081844 0.000340 0.000412 0.004569 5 H 0.002134 -0.000488 -0.000068 0.001576 0.000191 -0.000063 6 C 0.389220 0.385500 0.233666 -0.050088 -0.042661 -0.081852 7 H 0.488035 -0.022515 -0.042660 0.003074 -0.001120 0.000412 8 H -0.022515 0.512187 -0.050093 -0.000966 0.003074 0.000339 9 C -0.042660 -0.050093 5.464882 0.385499 0.389219 0.272571 10 H 0.003074 -0.000966 0.385499 0.512176 -0.022515 -0.048116 11 H -0.001120 0.003074 0.389219 -0.022515 0.488039 -0.047385 12 C 0.000412 0.000339 0.272571 -0.048116 -0.047385 5.269491 13 H 0.000191 0.001578 -0.040296 -0.000487 0.002134 0.397885 14 C 0.000842 0.000192 -0.079769 0.000964 0.001736 0.545299 15 H 0.000054 0.000004 -0.001870 0.000058 0.002200 -0.054733 16 H -0.000009 0.000000 0.002631 -0.000062 0.000057 -0.051327 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000070 0.000821 0.000055 -0.000068 7 H 0.000191 0.000842 0.000054 -0.000009 8 H 0.001578 0.000192 0.000004 0.000000 9 C -0.040296 -0.079769 -0.001870 0.002631 10 H -0.000487 0.000964 0.000058 -0.000062 11 H 0.002134 0.001736 0.002200 0.000057 12 C 0.397885 0.545299 -0.054733 -0.051327 13 H 0.460074 -0.040748 0.002314 -0.002133 14 C -0.040748 5.194358 0.399770 0.396082 15 H 0.002314 0.399770 0.468199 -0.021613 16 H -0.002133 0.396082 -0.021613 0.466465 Mulliken charges: 1 1 C -0.419514 2 H 0.205565 3 H 0.209979 4 C -0.207048 5 H 0.219622 6 C -0.452684 7 H 0.225731 8 H 0.218343 9 C -0.452675 10 H 0.218353 11 H 0.225731 12 C -0.207053 13 H 0.219620 14 C -0.419511 15 H 0.205564 16 H 0.209977 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003970 4 C 0.012574 6 C -0.008610 9 C -0.008591 12 C 0.012567 14 C -0.003970 Electronic spatial extent (au): = 894.9602 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.2021 Z= -0.0001 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1943 YY= -37.1318 ZZ= -40.7034 XY= -0.0002 XZ= 1.8697 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1845 YY= 1.8780 ZZ= -1.6936 XY= -0.0002 XZ= 1.8697 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= -0.0820 ZZZ= -0.0001 XYY= 0.0008 XXY= 4.8104 XXZ= -0.0007 XZZ= -0.0004 YZZ= -0.7237 YYZ= -0.0002 XYZ= -5.0234 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3358 YYYY= -120.6431 ZZZZ= -94.9167 XXXY= -0.0005 XXXZ= 41.5786 YYYX= -0.0025 YYYZ= 0.0011 ZZZX= 1.2350 ZZZY= -0.0017 XXYY= -185.2568 XXZZ= -198.7029 YYZZ= -33.6433 XXYZ= 0.0005 YYXZ= -1.9412 ZZXY= 0.0012 N-N= 2.132966216379D+02 E-N=-9.647739773238D+02 KE= 2.312830125251D+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 0.000002443 0.000013724 0.000026563 2 1 0.000002069 0.000000784 -0.000007675 3 1 0.000001684 -0.000000807 -0.000007054 4 6 -0.000006011 -0.000022751 -0.000015250 5 1 -0.000000294 0.000005419 0.000008261 6 6 0.000036790 -0.000001755 -0.000028603 7 1 -0.000011104 -0.000002866 0.000005992 8 1 -0.000008346 0.000005722 0.000002244 9 6 -0.000030780 -0.000000849 0.000032278 10 1 0.000011840 -0.000001073 -0.000002273 11 1 0.000008323 -0.000001510 -0.000001863 12 6 0.000005459 0.000020167 -0.000024766 13 1 -0.000005707 -0.000010558 0.000010995 14 6 -0.000005245 -0.000007492 -0.000006263 15 1 -0.000002303 0.000001524 0.000007408 16 1 0.000001182 0.000002319 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036790 RMS 0.000012965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023177 RMS 0.000005982 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03199 0.03199 0.04202 Eigenvalues --- 0.04203 0.05446 0.05446 0.09099 0.09099 Eigenvalues --- 0.12679 0.12679 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27451 0.31466 0.31468 Eigenvalues --- 0.35174 0.35175 0.35560 0.35560 0.36355 Eigenvalues --- 0.36356 0.36657 0.36657 0.36805 0.36805 Eigenvalues --- 0.62910 0.62913 RFO step: Lambda=-3.37027629D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016389 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R2 2.02841 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.48707 0.00001 0.00000 0.00002 0.00002 2.48709 R4 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R5 2.85132 0.00000 0.00000 0.00001 0.00001 2.85132 R6 2.04776 0.00000 0.00000 -0.00001 -0.00001 2.04775 R7 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05391 R8 2.93355 0.00002 0.00000 0.00008 0.00008 2.93364 R9 2.05391 0.00000 0.00000 0.00000 0.00000 2.05392 R10 2.04775 0.00000 0.00000 0.00000 0.00000 2.04775 R11 2.85129 0.00001 0.00000 0.00004 0.00004 2.85132 R12 2.03529 0.00000 0.00000 0.00001 0.00001 2.03530 R13 2.48709 0.00000 0.00000 0.00000 0.00000 2.48709 R14 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 A2 2.12595 0.00000 0.00000 -0.00001 -0.00001 2.12594 A3 2.12688 0.00000 0.00000 0.00002 0.00002 2.12690 A4 2.08915 0.00000 0.00000 -0.00003 -0.00003 2.08913 A5 2.17744 0.00000 0.00000 0.00000 0.00000 2.17744 A6 2.01646 0.00000 0.00000 0.00002 0.00002 2.01648 A7 1.92524 0.00001 0.00000 0.00008 0.00008 1.92532 A8 1.91306 0.00001 0.00000 0.00009 0.00009 1.91315 A9 1.94388 -0.00001 0.00000 -0.00005 -0.00005 1.94383 A10 1.87943 0.00000 0.00000 0.00000 0.00000 1.87943 A11 1.90246 -0.00001 0.00000 -0.00009 -0.00009 1.90237 A12 1.89843 0.00000 0.00000 -0.00003 -0.00003 1.89839 A13 1.89846 -0.00001 0.00000 -0.00008 -0.00008 1.89838 A14 1.90244 0.00000 0.00000 -0.00006 -0.00006 1.90238 A15 1.94385 -0.00001 0.00000 -0.00002 -0.00002 1.94382 A16 1.87941 0.00000 0.00000 0.00000 0.00000 1.87942 A17 1.91310 0.00001 0.00000 0.00008 0.00008 1.91318 A18 1.92524 0.00001 0.00000 0.00007 0.00007 1.92531 A19 2.01651 -0.00001 0.00000 -0.00002 -0.00002 2.01649 A20 2.17740 0.00001 0.00000 0.00004 0.00004 2.17744 A21 2.08913 0.00000 0.00000 -0.00001 -0.00001 2.08912 A22 2.12594 0.00000 0.00000 0.00000 0.00000 2.12594 A23 2.12688 0.00000 0.00000 0.00001 0.00001 2.12690 A24 2.03035 0.00000 0.00000 -0.00001 -0.00001 2.03034 D1 -3.14090 0.00000 0.00000 0.00001 0.00001 -3.14089 D2 -0.01763 -0.00001 0.00000 -0.00037 -0.00037 -0.01800 D3 0.00337 0.00001 0.00000 0.00037 0.00037 0.00374 D4 3.12664 0.00000 0.00000 -0.00001 -0.00001 3.12663 D5 0.10531 0.00000 0.00000 0.00007 0.00007 0.10537 D6 2.17184 0.00001 0.00000 0.00017 0.00017 2.17201 D7 -2.00965 0.00000 0.00000 0.00016 0.00016 -2.00949 D8 -3.05393 -0.00001 0.00000 -0.00030 -0.00030 -3.05423 D9 -0.98740 0.00000 0.00000 -0.00019 -0.00019 -0.98758 D10 1.11430 0.00000 0.00000 -0.00020 -0.00020 1.11410 D11 -0.97737 0.00000 0.00000 0.00017 0.00017 -0.97720 D12 1.06732 0.00000 0.00000 0.00010 0.00010 1.06742 D13 -3.08770 0.00000 0.00000 0.00014 0.00014 -3.08756 D14 -3.10557 0.00000 0.00000 0.00016 0.00016 -3.10541 D15 -1.06088 0.00000 0.00000 0.00009 0.00009 -1.06079 D16 1.06728 0.00000 0.00000 0.00013 0.00013 1.06741 D17 1.13292 0.00001 0.00000 0.00023 0.00023 1.13315 D18 -3.10558 0.00000 0.00000 0.00016 0.00016 -3.10542 D19 -0.97741 0.00000 0.00000 0.00019 0.00019 -0.97722 D20 1.11356 0.00000 0.00000 0.00038 0.00038 1.11394 D21 -2.00987 0.00000 0.00000 -0.00003 -0.00003 -2.00990 D22 -0.98818 0.00001 0.00000 0.00044 0.00044 -0.98774 D23 2.17158 0.00000 0.00000 0.00003 0.00003 2.17161 D24 -3.05472 0.00000 0.00000 0.00034 0.00034 -3.05438 D25 0.10504 -0.00001 0.00000 -0.00007 -0.00007 0.10496 D26 -0.01790 0.00000 0.00000 0.00005 0.00005 -0.01786 D27 3.12657 0.00000 0.00000 0.00018 0.00018 3.12675 D28 -3.14062 -0.00001 0.00000 -0.00039 -0.00039 -3.14101 D29 0.00385 0.00000 0.00000 -0.00025 -0.00025 0.00359 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000570 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-1.685168D-08 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) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5524 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5088 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3305 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8081 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8612 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6998 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7579 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5348 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.3082 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.6103 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3762 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6831 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0029 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7718 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7738 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0016 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3741 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6825 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6124 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.3082 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5377 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7558 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6984 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8076 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8615 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3307 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9602 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.0103 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1933 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.1432 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 6.0336 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 124.4373 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -115.1446 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -174.9773 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -56.5736 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 63.8446 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -55.999 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 61.153 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -176.912 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -177.9362 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -60.7842 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 61.1508 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 64.9114 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -177.9366 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -56.0016 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 63.8021 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -115.157 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -56.6186 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 124.4223 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -175.0228 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 6.0181 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0257 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1393 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.9446 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.2205 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821330 0.617473 0.001984 2 1 0 2.630119 1.517597 -0.552942 3 1 0 3.780116 0.547104 0.479411 4 6 0 1.929649 -0.346640 0.088663 5 1 0 2.156882 -1.234361 0.654632 6 6 0 0.558188 -0.308933 -0.539276 7 1 0 0.451749 0.574683 -1.157450 8 1 0 0.425993 -1.177446 -1.179233 9 6 0 -0.558194 -0.308667 0.539401 10 1 0 -0.426005 -1.176824 1.179828 11 1 0 -0.451757 0.575277 1.157101 12 6 0 -1.929618 -0.346678 -0.088561 13 1 0 -2.156618 -1.234340 -0.654704 14 6 0 -2.821365 0.617415 -0.002165 15 1 0 -2.630301 1.517598 0.552716 16 1 0 -3.780117 0.546887 -0.479635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073386 1.824857 0.000000 4 C 1.316102 2.092295 2.091816 0.000000 5 H 2.072855 3.042279 2.416446 1.077035 0.000000 6 C 2.504597 2.762119 3.485878 1.508852 2.199466 7 H 2.638377 2.449451 3.709191 2.141453 3.076322 8 H 3.217864 3.537466 4.120111 2.135130 2.522355 9 C 3.545100 3.833248 4.422316 2.528629 2.870857 10 H 3.892558 4.427448 4.599345 2.725611 2.636370 11 H 3.471192 3.648311 4.285885 2.768137 3.214383 12 C 4.848638 4.947966 5.807108 3.863334 4.247328 13 H 5.351674 5.522351 6.301156 4.247137 4.507842 14 C 5.642697 5.552689 6.619397 4.848689 5.351952 15 H 5.552821 5.375361 6.483879 4.948118 5.522751 16 H 6.619369 6.483731 7.620820 5.807131 6.301377 6 7 8 9 10 6 C 0.000000 7 H 1.083627 0.000000 8 H 1.086892 1.752454 0.000000 9 C 1.552369 2.163237 2.162661 0.000000 10 H 2.162681 3.049771 2.508201 1.086884 0.000000 11 H 2.163217 2.484647 3.049744 1.083623 1.752437 12 C 2.528586 2.768093 2.725554 1.508836 2.135136 13 H 2.870517 3.213860 2.635952 2.199481 2.522665 14 C 3.545135 3.471280 3.892601 2.504569 3.217787 15 H 3.833422 3.648670 4.427622 2.762074 3.537245 16 H 4.422315 4.285895 4.599360 3.485856 4.120080 11 12 13 14 15 11 H 0.000000 12 C 2.141436 0.000000 13 H 3.076345 1.077029 0.000000 14 C 2.638317 1.316113 2.072847 0.000000 15 H 2.449348 2.092299 3.042269 1.074582 0.000000 16 H 3.709136 2.091828 2.416437 1.073386 1.824857 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 2.821330 0.617473 0.001984 2 1 0 2.630119 1.517597 -0.552942 3 1 0 3.780116 0.547104 0.479411 4 6 0 1.929649 -0.346640 0.088663 5 1 0 2.156882 -1.234361 0.654632 6 6 0 0.558188 -0.308933 -0.539276 7 1 0 0.451749 0.574683 -1.157450 8 1 0 0.425993 -1.177446 -1.179233 9 6 0 -0.558194 -0.308667 0.539401 10 1 0 -0.426005 -1.176824 1.179828 11 1 0 -0.451757 0.575277 1.157101 12 6 0 -1.929618 -0.346678 -0.088561 13 1 0 -2.156618 -1.234340 -0.654704 14 6 0 -2.821365 0.617415 -0.002165 15 1 0 -2.630301 1.517598 0.552716 16 1 0 -3.780117 0.546887 -0.479635 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4153169 1.4220079 1.3774918 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RHF|3-21G|C6H10|AS11511|28-Nov-201 3|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,2.82 133026,0.61747328,0.00198437|H,2.6301188,1.51759745,-0.55294248|H,3.78 011615,0.54710428,0.47941062|C,1.92964861,-0.34663993,0.08866269|H,2.1 5688156,-1.23436057,0.65463189|C,0.55818768,-0.30893323,-0.53927555|H, 0.4517491,0.57468347,-1.15745021|H,0.4259928,-1.17744554,-1.17923312|C ,-0.55819368,-0.30866687,0.53940086|H,-0.42600524,-1.17682388,1.179828 3|H,-0.45175673,0.57527657,1.15710102|C,-1.92961797,-0.34667781,-0.088 56073|H,-2.1566175,-1.23433975,-0.65470446|C,-2.82136502,0.61741512,-0 .0021653|H,-2.63030146,1.51759772,0.55271585|H,-3.78011674,0.54688685, -0.47963542||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6926024|RMSD=5 .897e-009|RMSF=1.297e-005|Dipole=0.0000504,-0.0795058,-0.0000422|Quadr upole=-0.1371476,1.3962653,-1.2591177,-0.0001674,1.3900419,-0.0000106| PG=C01 [X(C6H10)]||@ ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 13:56:29 2013.