Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1416. 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 26-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Gauche 4.chk Default route: MaxDisk=10GB ----------------------------------------- # opt rhf/3-21g* geom=connectivity genchk ----------------------------------------- 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=5,7=1,11=1,16=1,25=1,30=1,71=1,116=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=5,7=1,11=1,16=1,25=1,30=1,71=1,116=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 1.31797 -0.15626 -0.20307 H 2.11861 -0.63602 -0.73327 H 0.34886 -0.19445 -0.66549 C 1.51153 0.4435 0.95276 H 2.49572 0.4645 1.39027 C 0.43051 1.13774 1.74473 H 0.74597 2.13895 2.01361 H -0.46122 1.22285 1.12952 C 0.06475 0.35393 3.03496 H -0.77574 0.83617 3.52162 H -0.24971 -0.64846 2.75523 C 1.22944 0.27412 3.99015 H 2.04804 -0.34696 3.67401 C 1.29612 0.91687 5.13692 H 2.15095 0.83628 5.78124 H 0.49875 1.5498 5.48159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 estimate D2E/DX2 ! ! R2 R(1,3) 1.0745 estimate D2E/DX2 ! ! R3 R(1,4) 1.3165 estimate D2E/DX2 ! ! R4 R(4,5) 1.0773 estimate D2E/DX2 ! ! R5 R(4,6) 1.5092 estimate D2E/DX2 ! ! R6 R(6,7) 1.0836 estimate D2E/DX2 ! ! R7 R(6,8) 1.0867 estimate D2E/DX2 ! ! R8 R(6,9) 1.5533 estimate D2E/DX2 ! ! R9 R(9,10) 1.0844 estimate D2E/DX2 ! ! R10 R(9,11) 1.0872 estimate D2E/DX2 ! ! R11 R(9,12) 1.5084 estimate D2E/DX2 ! ! R12 R(12,13) 1.0751 estimate D2E/DX2 ! ! R13 R(12,14) 1.3163 estimate D2E/DX2 ! ! R14 R(14,15) 1.0735 estimate D2E/DX2 ! ! R15 R(14,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3765 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8431 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.7801 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.9856 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.4 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.6136 estimate D2E/DX2 ! ! A7 A(4,6,7) 110.2854 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.0693 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.8647 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.8783 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.1879 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.454 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.3229 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.6412 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.7699 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.5369 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.744 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.7242 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.6126 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.4 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9809 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.7753 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.9616 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2631 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.1872 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.8409 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.996 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -0.3423 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -128.8724 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -10.5735 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 109.4 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 50.795 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 169.0939 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -70.9326 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -174.6974 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -57.615 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 63.6 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 62.9458 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -179.9718 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -58.7568 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -54.3642 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 62.7182 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -176.0667 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -69.5666 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 109.5 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 168.9738 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -11.9595 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 51.0189 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -129.9145 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.4331 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.6646 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.4047 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.6929 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 1.317970 -0.156258 -0.203075 2 1 0 2.118606 -0.636018 -0.733268 3 1 0 0.348855 -0.194454 -0.665494 4 6 0 1.511529 0.443501 0.952755 5 1 0 2.495715 0.464497 1.390271 6 6 0 0.430507 1.137738 1.744731 7 1 0 0.745970 2.138950 2.013615 8 1 0 -0.461219 1.222853 1.129521 9 6 0 0.064752 0.353931 3.034958 10 1 0 -0.775742 0.836168 3.521619 11 1 0 -0.249711 -0.648455 2.755230 12 6 0 1.229442 0.274118 3.990150 13 1 0 2.048041 -0.346963 3.674011 14 6 0 1.296121 0.916868 5.136923 15 1 0 2.150947 0.836282 5.781238 16 1 0 0.498752 1.549802 5.481593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073449 0.000000 3 H 1.074464 1.825264 0.000000 4 C 1.316480 2.092027 2.092254 0.000000 5 H 2.076336 2.421315 3.044568 1.077258 0.000000 6 C 2.501192 3.483729 2.755102 1.509238 2.200904 7 H 3.241740 4.138834 3.574927 2.141507 2.500791 8 H 2.615964 3.685224 2.426326 2.128466 3.063748 9 C 3.509373 4.404298 3.751638 2.537075 2.937141 10 H 4.386557 5.352443 4.456323 3.461915 3.922144 11 H 3.383999 4.216479 3.502250 2.746497 3.261769 12 C 4.216183 4.891794 4.761305 3.055165 2.898114 13 H 3.949831 4.417312 4.662810 2.884079 2.464619 14 C 5.446802 6.127567 5.983343 4.216365 3.959932 15 H 6.122989 6.678885 6.772763 4.886449 4.420145 16 H 5.991427 6.784264 6.391524 4.770743 4.680241 6 7 8 9 10 6 C 0.000000 7 H 1.083625 0.000000 8 H 1.086693 1.754470 0.000000 9 C 1.553324 2.166447 2.159250 0.000000 10 H 2.168712 2.507374 2.443478 1.084353 0.000000 11 H 2.162010 3.051394 2.487862 1.087158 1.751618 12 C 2.534965 2.760080 3.455667 1.508398 2.134522 13 H 2.922820 3.260685 3.903221 2.198426 3.065415 14 C 3.507854 3.398706 4.386473 2.500285 2.628371 15 H 4.398202 4.226807 5.348955 3.482374 3.697484 16 H 3.760132 3.526341 4.468665 2.757623 2.444403 11 12 13 14 15 11 H 0.000000 12 C 2.136367 0.000000 13 H 2.492934 1.075077 0.000000 14 C 3.242267 1.316306 2.074310 0.000000 15 H 4.138155 2.091219 2.418897 1.073482 0.000000 16 H 3.581283 2.094201 3.043906 1.074803 1.824458 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 2.716172 -0.369665 -0.197930 2 1 0 3.326499 -1.243303 -0.326583 3 1 0 3.152241 0.565586 -0.497299 4 6 0 1.498078 -0.440010 0.296455 5 1 0 1.089349 -1.393297 0.587435 6 6 0 0.592542 0.749222 0.505099 7 1 0 0.204752 0.753199 1.516952 8 1 0 1.166188 1.661334 0.364087 9 6 0 -0.594603 0.755168 -0.496633 10 1 0 -1.163226 1.670252 -0.373704 11 1 0 -0.195885 0.750615 -1.508026 12 6 0 -1.498238 -0.436537 -0.300297 13 1 0 -1.081188 -1.387108 -0.580073 14 6 0 -2.716505 -0.372611 0.194070 15 1 0 -3.320623 -1.250409 0.323980 16 1 0 -3.162776 0.559734 0.488647 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8664523 1.6717086 1.5652677 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 216.8132484784 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= 1.00D-02 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=4722861. 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) = -231.691374857 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0017 ********************************************************************** 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 -- -11.17212 -11.17151 -11.16773 -11.16751 -11.15806 Alpha occ. eigenvalues -- -11.15757 -1.10030 -1.05145 -0.97586 -0.86651 Alpha occ. eigenvalues -- -0.77598 -0.73676 -0.65882 -0.64036 -0.61211 Alpha occ. eigenvalues -- -0.56521 -0.55790 -0.53590 -0.50950 -0.47371 Alpha occ. eigenvalues -- -0.45815 -0.37317 -0.35208 Alpha virt. eigenvalues -- 0.18553 0.18908 0.28292 0.29461 0.31129 Alpha virt. eigenvalues -- 0.31966 0.33592 0.34604 0.36296 0.37478 Alpha virt. eigenvalues -- 0.38092 0.39839 0.45178 0.49790 0.52763 Alpha virt. eigenvalues -- 0.58454 0.61674 0.85346 0.89153 0.94114 Alpha virt. eigenvalues -- 0.94564 0.98814 1.01031 1.02255 1.03554 Alpha virt. eigenvalues -- 1.09313 1.09389 1.11465 1.11979 1.13253 Alpha virt. eigenvalues -- 1.19747 1.21232 1.28196 1.30737 1.33145 Alpha virt. eigenvalues -- 1.34827 1.37808 1.39480 1.41615 1.43200 Alpha virt. eigenvalues -- 1.43678 1.45829 1.63085 1.65022 1.67648 Alpha virt. eigenvalues -- 1.72602 1.76826 1.99196 2.09068 2.36438 Alpha virt. eigenvalues -- 2.49719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194691 0.396364 0.399944 0.542485 -0.040812 -0.081001 2 H 0.396364 0.465935 -0.021571 -0.051335 -0.001973 0.002607 3 H 0.399944 -0.021571 0.469315 -0.055005 0.002251 -0.001952 4 C 0.542485 -0.051335 -0.055005 5.295908 0.397702 0.268751 5 H -0.040812 -0.001973 0.002251 0.397702 0.454536 -0.039271 6 C -0.081001 0.002607 -0.001952 0.268751 -0.039271 5.456218 7 H 0.001380 -0.000060 0.000056 -0.045175 -0.000667 0.383351 8 H 0.001065 0.000065 0.002344 -0.051598 0.002219 0.391226 9 C 0.000803 -0.000070 0.000063 -0.092337 -0.000626 0.249335 10 H -0.000036 0.000001 -0.000003 0.003806 -0.000035 -0.038491 11 H 0.001319 -0.000012 0.000091 -0.000171 0.000257 -0.047296 12 C 0.000115 0.000002 0.000000 -0.000365 0.001781 -0.092656 13 H 0.000127 -0.000002 0.000000 0.001830 0.000257 -0.000621 14 C 0.000000 0.000000 0.000000 0.000120 0.000123 0.000668 15 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000070 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000062 7 8 9 10 11 12 1 C 0.001380 0.001065 0.000803 -0.000036 0.001319 0.000115 2 H -0.000060 0.000065 -0.000070 0.000001 -0.000012 0.000002 3 H 0.000056 0.002344 0.000063 -0.000003 0.000091 0.000000 4 C -0.045175 -0.051598 -0.092337 0.003806 -0.000171 -0.000365 5 H -0.000667 0.002219 -0.000626 -0.000035 0.000257 0.001781 6 C 0.383351 0.391226 0.249335 -0.038491 -0.047296 -0.092656 7 H 0.498657 -0.022048 -0.046258 -0.000588 0.003250 -0.000191 8 H -0.022048 0.498988 -0.040143 -0.002240 -0.000606 0.003953 9 C -0.046258 -0.040143 5.457765 0.391674 0.383002 0.267558 10 H -0.000588 -0.002240 0.391674 0.495532 -0.022628 -0.050032 11 H 0.003250 -0.000606 0.383002 -0.022628 0.502904 -0.046325 12 C -0.000191 0.003953 0.267558 -0.050032 -0.046325 5.296744 13 H 0.000249 -0.000034 -0.039246 0.002168 -0.000769 0.398299 14 C 0.001306 -0.000036 -0.081440 0.001108 0.001493 0.542112 15 H -0.000012 0.000001 0.002617 0.000059 -0.000061 -0.051542 16 H 0.000082 -0.000003 -0.001924 0.002262 0.000052 -0.054664 13 14 15 16 1 C 0.000127 0.000000 0.000000 0.000000 2 H -0.000002 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.001830 0.000120 0.000002 0.000000 5 H 0.000257 0.000123 -0.000002 0.000000 6 C -0.000621 0.000668 -0.000070 0.000062 7 H 0.000249 0.001306 -0.000012 0.000082 8 H -0.000034 -0.000036 0.000001 -0.000003 9 C -0.039246 -0.081440 0.002617 -0.001924 10 H 0.002168 0.001108 0.000059 0.002262 11 H -0.000769 0.001493 -0.000061 0.000052 12 C 0.398299 0.542112 -0.051542 -0.054664 13 H 0.453393 -0.040826 -0.001989 0.002243 14 C -0.040826 5.195252 0.396435 0.399962 15 H -0.001989 0.396435 0.466905 -0.021738 16 H 0.002243 0.399962 -0.021738 0.469456 Mulliken charges: 1 1 C -0.416445 2 H 0.210050 3 H 0.204466 4 C -0.214617 5 H 0.224260 6 C -0.450859 7 H 0.226667 8 H 0.216847 9 C -0.450773 10 H 0.217444 11 H 0.225499 12 C -0.214789 13 H 0.224919 14 C -0.416276 15 H 0.209396 16 H 0.204211 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001930 4 C 0.009643 6 C -0.007345 9 C -0.007830 12 C 0.010130 14 C -0.002669 Electronic spatial extent (au): = 810.7620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0153 Y= 0.1323 Z= 0.0071 Tot= 0.1333 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8684 YY= -36.6089 ZZ= -41.4765 XY= -0.0278 XZ= -2.1857 YZ= -0.0246 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1162 YY= 2.3757 ZZ= -2.4919 XY= -0.0278 XZ= -2.1857 YZ= -0.0246 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1213 YYY= -1.6988 ZZZ= 0.0894 XYY= -0.0226 XXY= -0.4316 XXZ= -0.0301 XZZ= 0.0393 YZZ= 1.3890 YYZ= -0.0058 XYZ= -0.7537 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -846.5071 YYYY= -148.3227 ZZZZ= -92.4112 XXXY= -0.3918 XXXZ= -34.9373 YYYX= -0.0819 YYYZ= -0.1281 ZZZX= -2.2226 ZZZY= 0.0267 XXYY= -155.3666 XXZZ= -178.8699 YYZZ= -42.8563 XXYZ= -0.1032 YYXZ= -1.9329 ZZXY= -0.0229 N-N= 2.168132484784D+02 E-N=-9.718205654038D+02 KE= 2.312879135345D+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 0.000702239 -0.000686034 0.001060674 2 1 -0.000195965 -0.000434662 0.000152249 3 1 0.000019277 0.000578014 -0.000518323 4 6 0.001980654 0.002779646 -0.000324168 5 1 -0.000635282 -0.000624899 -0.001557007 6 6 -0.004991248 -0.003684892 -0.003209683 7 1 0.000806006 0.000136762 0.001230784 8 1 0.000962087 0.000653153 0.000582611 9 6 -0.000104591 -0.000462719 0.001029488 10 1 0.000318424 0.000942970 0.000070172 11 1 0.000788201 0.001378623 -0.000695124 12 6 -0.001051457 0.000370048 0.000837145 13 1 0.000486197 -0.000441880 0.001198758 14 6 0.001041708 -0.000375470 0.000183154 15 1 0.000131418 0.000373313 -0.000036504 16 1 -0.000257667 -0.000501971 -0.000004227 ------------------------------------------------------------------- Cartesian Forces: Max 0.004991248 RMS 0.001302375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003399058 RMS 0.000890477 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 0.00644 0.00655 0.01713 0.01721 Eigenvalues --- 0.03194 0.03194 0.03196 0.03196 0.04157 Eigenvalues --- 0.04158 0.05425 0.05439 0.09172 0.09178 Eigenvalues --- 0.12727 0.12728 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21976 Eigenvalues --- 0.22000 0.22000 0.27371 0.31427 0.31512 Eigenvalues --- 0.35143 0.35198 0.35473 0.35560 0.36328 Eigenvalues --- 0.36596 0.36630 0.36672 0.36793 0.36798 Eigenvalues --- 0.62817 0.62861 RFO step: Lambda=-3.98330514D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02231446 RMS(Int)= 0.00013787 Iteration 2 RMS(Cart)= 0.00020105 RMS(Int)= 0.00004666 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004666 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02852 -0.00003 0.00000 -0.00007 -0.00007 2.02845 R2 2.03044 0.00019 0.00000 0.00050 0.00050 2.03095 R3 2.48779 -0.00044 0.00000 -0.00070 -0.00070 2.48709 R4 2.03572 -0.00122 0.00000 -0.00337 -0.00337 2.03235 R5 2.85205 0.00122 0.00000 0.00388 0.00388 2.85593 R6 2.04775 0.00067 0.00000 0.00187 0.00187 2.04963 R7 2.05355 -0.00107 0.00000 -0.00303 -0.00303 2.05052 R8 2.93536 0.00118 0.00000 0.00430 0.00430 2.93966 R9 2.04913 0.00020 0.00000 0.00057 0.00057 2.04971 R10 2.05443 -0.00132 0.00000 -0.00375 -0.00375 2.05068 R11 2.85046 0.00168 0.00000 0.00533 0.00533 2.85579 R12 2.03160 0.00027 0.00000 0.00075 0.00075 2.03235 R13 2.48746 -0.00008 0.00000 -0.00012 -0.00012 2.48734 R14 2.02859 0.00005 0.00000 0.00015 0.00015 2.02874 R15 2.03108 -0.00011 0.00000 -0.00029 -0.00029 2.03079 A1 2.03115 -0.00016 0.00000 -0.00098 -0.00099 2.03017 A2 2.12656 0.00010 0.00000 0.00062 0.00061 2.12718 A3 2.12546 0.00006 0.00000 0.00038 0.00037 2.12584 A4 2.09414 -0.00139 0.00000 -0.00851 -0.00858 2.08556 A5 2.17119 0.00011 0.00000 0.00053 0.00046 2.17165 A6 2.01784 0.00128 0.00000 0.00810 0.00802 2.02586 A7 1.92484 -0.00080 0.00000 -0.01017 -0.01013 1.91471 A8 1.90362 -0.00057 0.00000 0.00687 0.00670 1.91031 A9 1.95241 0.00270 0.00000 0.01279 0.01269 1.96510 A10 1.88283 0.00050 0.00000 0.00015 0.00021 1.88304 A11 1.90569 -0.00180 0.00000 -0.01801 -0.01797 1.88772 A12 1.89288 -0.00008 0.00000 0.00834 0.00819 1.90107 A13 1.90804 -0.00122 0.00000 -0.00864 -0.00864 1.89941 A14 1.89615 -0.00168 0.00000 -0.00909 -0.00914 1.88700 A15 1.95075 0.00340 0.00000 0.01511 0.01513 1.96588 A16 1.87687 0.00101 0.00000 0.00576 0.00572 1.88259 A17 1.91539 -0.00122 0.00000 -0.00688 -0.00683 1.90856 A18 1.91505 -0.00038 0.00000 0.00337 0.00339 1.91844 A19 2.01782 0.00095 0.00000 0.00632 0.00631 2.02413 A20 2.17119 0.00043 0.00000 0.00198 0.00197 2.17315 A21 2.09406 -0.00138 0.00000 -0.00817 -0.00818 2.08588 A22 2.12538 0.00037 0.00000 0.00230 0.00229 2.12767 A23 2.12863 -0.00043 0.00000 -0.00269 -0.00269 2.12594 A24 2.02917 0.00006 0.00000 0.00039 0.00038 2.02956 D1 0.00327 0.00021 0.00000 0.00114 0.00120 0.00447 D2 3.13882 0.00062 0.00000 0.02462 0.02456 -3.11981 D3 -3.14152 0.00044 0.00000 0.00819 0.00825 -3.13327 D4 -0.00597 0.00085 0.00000 0.03167 0.03161 0.02564 D5 -2.24925 -0.00049 0.00000 -0.02161 -0.02164 -2.27089 D6 -0.18454 -0.00070 0.00000 -0.02328 -0.02336 -0.20790 D7 1.90939 0.00053 0.00000 -0.00024 -0.00025 1.90914 D8 0.88654 -0.00010 0.00000 0.00089 0.00094 0.88748 D9 2.95124 -0.00031 0.00000 -0.00077 -0.00078 2.95047 D10 -1.23801 0.00092 0.00000 0.02226 0.02233 -1.21567 D11 -3.04905 -0.00032 0.00000 0.00484 0.00477 -3.04427 D12 -1.00557 -0.00074 0.00000 0.00177 0.00175 -1.00382 D13 1.11003 -0.00018 0.00000 0.00949 0.00945 1.11947 D14 1.09861 0.00015 0.00000 0.02173 0.02171 1.12032 D15 -3.14110 -0.00027 0.00000 0.01866 0.01869 -3.12242 D16 -1.02550 0.00029 0.00000 0.02638 0.02638 -0.99912 D17 -0.94883 0.00060 0.00000 0.02685 0.02687 -0.92197 D18 1.09464 0.00018 0.00000 0.02377 0.02385 1.11849 D19 -3.07294 0.00074 0.00000 0.03150 0.03154 -3.04140 D20 -1.21417 -0.00009 0.00000 -0.01027 -0.01032 -1.22448 D21 1.91114 0.00006 0.00000 -0.00119 -0.00120 1.90993 D22 2.94915 0.00003 0.00000 -0.00466 -0.00467 2.94448 D23 -0.20873 0.00018 0.00000 0.00443 0.00444 -0.20429 D24 0.89045 -0.00024 0.00000 -0.00958 -0.00957 0.88088 D25 -2.26744 -0.00009 0.00000 -0.00050 -0.00046 -2.26789 D26 -3.13170 0.00022 0.00000 0.00489 0.00491 -3.12678 D27 0.01160 0.00034 0.00000 0.00848 0.00850 0.02010 D28 -0.00706 0.00040 0.00000 0.01448 0.01446 0.00740 D29 3.13623 0.00052 0.00000 0.01807 0.01804 -3.12891 Item Value Threshold Converged? Maximum Force 0.003399 0.000450 NO RMS Force 0.000890 0.000300 NO Maximum Displacement 0.076538 0.001800 NO RMS Displacement 0.022267 0.001200 NO Predicted change in Energy=-2.019275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.309843 -0.153424 -0.223978 2 1 0 2.103731 -0.643087 -0.755185 3 1 0 0.341003 -0.175524 -0.688637 4 6 0 1.511767 0.444964 0.930709 5 1 0 2.498485 0.451097 1.358490 6 6 0 0.432853 1.127360 1.739587 7 1 0 0.760708 2.122242 2.020857 8 1 0 -0.462059 1.229913 1.134580 9 6 0 0.077173 0.348820 3.038534 10 1 0 -0.765397 0.834924 3.518388 11 1 0 -0.232050 -0.652733 2.757692 12 6 0 1.233419 0.277545 4.008993 13 1 0 2.057681 -0.347364 3.714513 14 6 0 1.286990 0.924520 5.154003 15 1 0 2.136552 0.853751 5.806513 16 1 0 0.479834 1.549553 5.489718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073410 0.000000 3 H 1.074731 1.824898 0.000000 4 C 1.316109 2.092012 2.092361 0.000000 5 H 2.069425 2.412611 3.039426 1.075475 0.000000 6 C 2.503020 3.485714 2.757212 1.511292 2.206671 7 H 3.243376 4.142121 3.577323 2.136766 2.500264 8 H 2.626583 3.696298 2.438090 2.133939 3.069447 9 C 3.523593 4.413969 3.773108 2.551515 2.948857 10 H 4.391896 5.355356 4.465891 3.468952 3.932608 11 H 3.393685 4.218563 3.526089 2.753853 3.260679 12 C 4.255540 4.929747 4.803062 3.095374 2.942053 13 H 4.013550 4.479707 4.729085 2.945398 2.526399 14 C 5.484994 6.167897 6.020085 4.256373 4.012202 15 H 6.169657 6.730340 6.816918 4.932639 4.480852 16 H 6.019582 6.814949 6.416170 4.803079 4.727430 6 7 8 9 10 6 C 0.000000 7 H 1.084615 0.000000 8 H 1.085089 1.754108 0.000000 9 C 1.555601 2.155901 2.166134 0.000000 10 H 2.164591 2.495753 2.435276 1.084657 0.000000 11 H 2.155775 3.037924 2.496348 1.085173 1.753921 12 C 2.552115 2.753007 3.470432 1.511216 2.132282 13 H 2.952153 3.263366 3.936108 2.205455 3.066926 14 C 3.525468 3.395308 4.394109 2.504056 2.625939 15 H 4.417842 4.222938 5.359219 3.486790 3.695562 16 H 3.774114 3.527019 4.467276 2.759021 2.438737 11 12 13 14 15 11 H 0.000000 12 C 2.139806 0.000000 13 H 2.500325 1.075471 0.000000 14 C 3.246154 1.316242 2.069730 0.000000 15 H 4.144282 2.092544 2.413578 1.073560 0.000000 16 H 3.580616 2.092472 3.039613 1.074650 1.824613 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 2.735016 -0.361546 -0.196782 2 1 0 3.346748 -1.232365 -0.337023 3 1 0 3.171799 0.578420 -0.480914 4 6 0 1.518609 -0.439239 0.299669 5 1 0 1.120938 -1.398703 0.578833 6 6 0 0.598868 0.743732 0.496286 7 1 0 0.200371 0.733457 1.504990 8 1 0 1.160672 1.663317 0.369174 9 6 0 -0.597721 0.742086 -0.497730 10 1 0 -1.159430 1.661257 -0.370887 11 1 0 -0.198271 0.732590 -1.506665 12 6 0 -1.518623 -0.439271 -0.297458 13 1 0 -1.123204 -1.398210 -0.581563 14 6 0 -2.735804 -0.360570 0.197283 15 1 0 -3.350054 -1.230356 0.334037 16 1 0 -3.171642 0.579442 0.482410 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0030983 1.6464835 1.5451497 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 216.2706067203 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Gauche 4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001245 -0.000350 0.000202 Ang= 0.15 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=4722833. 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) = -231.691508368 A.U. after 10 cycles NFock= 10 Conv=0.67D-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 -0.000211851 0.000062244 -0.000347440 2 1 0.000037424 0.000213958 -0.000143872 3 1 -0.000034730 -0.000221354 -0.000024799 4 6 -0.000760821 -0.000635205 0.001318034 5 1 0.000122194 0.000149070 0.000204183 6 6 0.000955483 0.000786099 -0.000243293 7 1 -0.000018163 0.000614769 -0.000004575 8 1 0.000186172 -0.000367486 0.000363701 9 6 -0.000155910 -0.000609327 0.000022992 10 1 0.000026195 0.000234088 -0.000207813 11 1 0.000083794 -0.000234301 0.000375469 12 6 -0.000155752 -0.000274332 -0.001178605 13 1 0.000293916 0.000064406 -0.000177165 14 6 -0.000281413 0.000097781 0.000112353 15 1 -0.000112408 -0.000121626 -0.000080307 16 1 0.000025871 0.000241214 0.000011138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001318034 RMS 0.000404645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001209517 RMS 0.000362419 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= -1.34D-04 DEPred=-2.02D-04 R= 6.61D-01 TightC=F SS= 1.41D+00 RLast= 9.76D-02 DXNew= 5.0454D-01 2.9266D-01 Trust test= 6.61D-01 RLast= 9.76D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00236 0.00644 0.00656 0.01710 0.01760 Eigenvalues --- 0.03182 0.03195 0.03196 0.03305 0.04068 Eigenvalues --- 0.04246 0.05423 0.05497 0.09181 0.09299 Eigenvalues --- 0.12774 0.13053 0.15725 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16081 0.21904 0.21996 Eigenvalues --- 0.22000 0.24558 0.27674 0.31459 0.33160 Eigenvalues --- 0.34777 0.35251 0.35470 0.35645 0.36408 Eigenvalues --- 0.36611 0.36669 0.36693 0.36798 0.36838 Eigenvalues --- 0.62857 0.62957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.79757603D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75625 0.24375 Iteration 1 RMS(Cart)= 0.01058992 RMS(Int)= 0.00002481 Iteration 2 RMS(Cart)= 0.00003729 RMS(Int)= 0.00000933 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02845 0.00000 0.00002 -0.00002 0.00000 2.02845 R2 2.03095 0.00005 -0.00012 0.00024 0.00011 2.03106 R3 2.48709 0.00046 0.00017 0.00036 0.00053 2.48762 R4 2.03235 0.00019 0.00082 -0.00053 0.00029 2.03264 R5 2.85593 -0.00095 -0.00095 -0.00120 -0.00215 2.85378 R6 2.04963 0.00056 -0.00046 0.00171 0.00125 2.05088 R7 2.05052 -0.00039 0.00074 -0.00168 -0.00094 2.04958 R8 2.93966 -0.00057 -0.00105 -0.00038 -0.00143 2.93823 R9 2.04971 -0.00001 -0.00014 0.00014 0.00000 2.04971 R10 2.05068 0.00010 0.00091 -0.00084 0.00008 2.05076 R11 2.85579 -0.00102 -0.00130 -0.00096 -0.00226 2.85352 R12 2.03235 0.00024 -0.00018 0.00070 0.00051 2.03286 R13 2.48734 0.00013 0.00003 0.00012 0.00015 2.48749 R14 2.02874 -0.00013 -0.00004 -0.00023 -0.00026 2.02847 R15 2.03079 0.00012 0.00007 0.00018 0.00025 2.03104 A1 2.03017 -0.00010 0.00024 -0.00075 -0.00051 2.02966 A2 2.12718 -0.00005 -0.00015 -0.00005 -0.00020 2.12698 A3 2.12584 0.00015 -0.00009 0.00079 0.00070 2.12654 A4 2.08556 0.00023 0.00209 -0.00134 0.00076 2.08632 A5 2.17165 -0.00006 -0.00011 -0.00005 -0.00015 2.17150 A6 2.02586 -0.00017 -0.00196 0.00142 -0.00052 2.02534 A7 1.91471 0.00037 0.00247 -0.00013 0.00234 1.91705 A8 1.91031 0.00043 -0.00163 0.00192 0.00032 1.91064 A9 1.96510 -0.00115 -0.00309 -0.00079 -0.00387 1.96124 A10 1.88304 -0.00012 -0.00005 0.00101 0.00094 1.88398 A11 1.88772 0.00052 0.00438 -0.00180 0.00257 1.89029 A12 1.90107 -0.00001 -0.00200 -0.00017 -0.00214 1.89893 A13 1.89941 0.00001 0.00211 -0.00335 -0.00125 1.89816 A14 1.88700 0.00076 0.00223 0.00119 0.00343 1.89043 A15 1.96588 -0.00121 -0.00369 -0.00047 -0.00417 1.96171 A16 1.88259 -0.00012 -0.00139 0.00302 0.00164 1.88423 A17 1.90856 0.00061 0.00166 0.00015 0.00180 1.91037 A18 1.91844 -0.00002 -0.00083 -0.00039 -0.00122 1.91722 A19 2.02413 0.00025 -0.00154 0.00260 0.00106 2.02519 A20 2.17315 -0.00048 -0.00048 -0.00110 -0.00158 2.17158 A21 2.08588 0.00023 0.00199 -0.00150 0.00050 2.08638 A22 2.12767 -0.00016 -0.00056 -0.00009 -0.00065 2.12702 A23 2.12594 0.00015 0.00066 -0.00002 0.00064 2.12658 A24 2.02956 0.00000 -0.00009 0.00012 0.00002 2.02958 D1 0.00447 -0.00012 -0.00029 -0.00034 -0.00065 0.00382 D2 -3.11981 -0.00033 -0.00599 -0.00299 -0.00896 -3.12877 D3 -3.13327 -0.00006 -0.00201 0.00315 0.00113 -3.13214 D4 0.02564 -0.00026 -0.00770 0.00051 -0.00719 0.01845 D5 -2.27089 0.00005 0.00528 -0.00063 0.00465 -2.26624 D6 -0.20790 0.00038 0.00569 0.00166 0.00737 -0.20053 D7 1.90914 -0.00011 0.00006 0.00226 0.00232 1.91146 D8 0.88748 -0.00015 -0.00023 -0.00317 -0.00341 0.88407 D9 2.95047 0.00018 0.00019 -0.00088 -0.00069 2.94978 D10 -1.21567 -0.00031 -0.00544 -0.00028 -0.00574 -1.22141 D11 -3.04427 -0.00004 -0.00116 -0.01098 -0.01213 -3.05640 D12 -1.00382 0.00025 -0.00043 -0.00855 -0.00897 -1.01279 D13 1.11947 -0.00002 -0.00230 -0.00852 -0.01082 1.10865 D14 1.12032 -0.00013 -0.00529 -0.00908 -0.01436 1.10596 D15 -3.12242 0.00016 -0.00455 -0.00665 -0.01121 -3.13362 D16 -0.99912 -0.00011 -0.00643 -0.00662 -0.01305 -1.01218 D17 -0.92197 -0.00027 -0.00655 -0.00918 -0.01573 -0.93770 D18 1.11849 0.00002 -0.00581 -0.00676 -0.01258 1.10591 D19 -3.04140 -0.00025 -0.00769 -0.00673 -0.01443 -3.05583 D20 -1.22448 -0.00012 0.00251 -0.00070 0.00182 -1.22266 D21 1.90993 -0.00018 0.00029 -0.00060 -0.00031 1.90963 D22 2.94448 0.00024 0.00114 0.00376 0.00491 2.94938 D23 -0.20429 0.00018 -0.00108 0.00386 0.00278 -0.20151 D24 0.88088 0.00003 0.00233 0.00022 0.00255 0.88343 D25 -2.26789 -0.00003 0.00011 0.00032 0.00042 -2.26747 D26 -3.12678 -0.00006 -0.00120 0.00052 -0.00069 -3.12747 D27 0.02010 -0.00014 -0.00207 -0.00031 -0.00238 0.01771 D28 0.00740 -0.00012 -0.00352 0.00064 -0.00288 0.00451 D29 -3.12891 -0.00020 -0.00440 -0.00019 -0.00458 -3.13349 Item Value Threshold Converged? Maximum Force 0.001210 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.024880 0.001800 NO RMS Displacement 0.010601 0.001200 NO Predicted change in Energy=-2.213232D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.315643 -0.154543 -0.215266 2 1 0 2.114380 -0.638249 -0.744657 3 1 0 0.348473 -0.183080 -0.683181 4 6 0 1.510830 0.445737 0.939917 5 1 0 2.496375 0.459330 1.370604 6 6 0 0.427936 1.129160 1.740441 7 1 0 0.750416 2.127142 2.019484 8 1 0 -0.465383 1.224345 1.132775 9 6 0 0.070673 0.350696 3.038089 10 1 0 -0.766993 0.842698 3.520517 11 1 0 -0.244050 -0.649889 2.759764 12 6 0 1.231338 0.273860 4.000955 13 1 0 2.052678 -0.352923 3.701347 14 6 0 1.292676 0.920968 5.145592 15 1 0 2.144920 0.846244 5.793922 16 1 0 0.490620 1.551063 5.484474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073410 0.000000 3 H 1.074791 1.824661 0.000000 4 C 1.316390 2.092150 2.093068 0.000000 5 H 2.070254 2.413490 3.040429 1.075628 0.000000 6 C 2.502140 3.484759 2.757215 1.510154 2.205423 7 H 3.243404 4.141046 3.578139 2.137946 2.500202 8 H 2.624994 3.694480 2.437397 2.132801 3.068194 9 C 3.519877 4.411794 3.769608 2.546647 2.945562 10 H 4.391803 5.356046 4.468508 3.464902 3.926661 11 H 3.395410 4.224133 3.524609 2.755330 3.266506 12 C 4.238768 4.912489 4.788463 3.078573 2.924630 13 H 3.990292 4.455578 4.707149 2.925227 2.507785 14 C 5.467727 6.148284 6.007082 4.238058 3.989051 15 H 6.148139 6.705048 6.799970 4.911602 4.454095 16 H 6.006395 6.799394 6.408387 4.787020 4.705194 6 7 8 9 10 6 C 0.000000 7 H 1.085276 0.000000 8 H 1.084590 1.754839 0.000000 9 C 1.554842 2.157630 2.163525 0.000000 10 H 2.163004 2.491069 2.436788 1.084659 0.000000 11 H 2.157685 3.041197 2.491753 1.085213 1.755002 12 C 2.546943 2.755388 3.465362 1.510019 2.132539 13 H 2.946441 3.267303 3.927590 2.205297 3.068021 14 C 3.519400 3.394327 4.391527 2.502013 2.624735 15 H 4.411211 4.222762 5.355645 3.484635 3.694269 16 H 3.768251 3.522147 4.467434 2.757178 2.437314 11 12 13 14 15 11 H 0.000000 12 C 2.137905 0.000000 13 H 2.499945 1.075743 0.000000 14 C 3.243654 1.316322 2.070325 0.000000 15 H 4.141462 2.092125 2.413582 1.073422 0.000000 16 H 3.578822 2.093020 3.040514 1.074781 1.824619 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 2.726913 -0.367420 -0.196735 2 1 0 3.336414 -1.240865 -0.330194 3 1 0 3.167537 0.569278 -0.485912 4 6 0 1.509654 -0.438548 0.299353 5 1 0 1.108374 -1.394853 0.584717 6 6 0 0.597675 0.748826 0.496840 7 1 0 0.200941 0.744535 1.506993 8 1 0 1.162867 1.664886 0.363703 9 6 0 -0.597784 0.748625 -0.497349 10 1 0 -1.162889 1.664715 -0.363478 11 1 0 -0.201210 0.744702 -1.507497 12 6 0 -1.510001 -0.438429 -0.300060 13 1 0 -1.109126 -1.394719 -0.586469 14 6 0 -2.726582 -0.367372 0.197518 15 1 0 -3.335870 -1.240847 0.331853 16 1 0 -3.166278 0.569076 0.488874 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9256247 1.6574249 1.5532415 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 216.4807004313 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Gauche 4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000255 0.000054 -0.000089 Ang= -0.03 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=4722833. 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) = -231.691529891 A.U. after 9 cycles NFock= 9 Conv=0.47D-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 0.000003315 0.000111858 -0.000074928 2 1 -0.000003067 -0.000045676 0.000002561 3 1 0.000002842 -0.000070701 0.000025674 4 6 -0.000179604 0.000100336 -0.000028035 5 1 0.000007415 -0.000018581 0.000044573 6 6 0.000324785 0.000060759 -0.000114148 7 1 -0.000020285 -0.000014665 -0.000005373 8 1 0.000003302 -0.000042922 -0.000021165 9 6 -0.000060399 -0.000076428 0.000162808 10 1 0.000020020 -0.000054613 0.000036654 11 1 -0.000028667 -0.000002286 -0.000001516 12 6 -0.000041993 -0.000049697 -0.000144882 13 1 -0.000037669 0.000037314 0.000012924 14 6 0.000006539 0.000074837 0.000079417 15 1 -0.000006151 -0.000016228 0.000019041 16 1 0.000009616 0.000006692 0.000006392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324785 RMS 0.000076255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214706 RMS 0.000047380 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= -2.15D-05 DEPred=-2.21D-05 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 4.35D-02 DXNew= 5.0454D-01 1.3044D-01 Trust test= 9.72D-01 RLast= 4.35D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00244 0.00644 0.00657 0.01710 0.01788 Eigenvalues --- 0.03187 0.03195 0.03196 0.03316 0.04083 Eigenvalues --- 0.04187 0.05429 0.05509 0.09185 0.09241 Eigenvalues --- 0.12759 0.13187 0.15706 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16042 0.21914 0.21960 Eigenvalues --- 0.22000 0.24737 0.28437 0.31371 0.32484 Eigenvalues --- 0.34856 0.35227 0.35473 0.35681 0.36350 Eigenvalues --- 0.36625 0.36669 0.36744 0.36796 0.36924 Eigenvalues --- 0.62698 0.62957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.62858527D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84554 0.11004 0.04442 Iteration 1 RMS(Cart)= 0.00201366 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02845 0.00002 0.00000 0.00004 0.00004 2.02849 R2 2.03106 -0.00001 -0.00004 0.00001 -0.00003 2.03104 R3 2.48762 0.00004 -0.00005 0.00012 0.00007 2.48769 R4 2.03264 0.00002 0.00011 -0.00004 0.00007 2.03271 R5 2.85378 -0.00014 0.00016 -0.00059 -0.00043 2.85334 R6 2.05088 -0.00002 -0.00028 0.00025 -0.00003 2.05085 R7 2.04958 0.00001 0.00028 -0.00028 0.00000 2.04957 R8 2.93823 0.00021 0.00003 0.00060 0.00063 2.93886 R9 2.04971 -0.00002 -0.00003 -0.00003 -0.00006 2.04965 R10 2.05076 0.00001 0.00015 -0.00012 0.00003 2.05079 R11 2.85352 -0.00007 0.00011 -0.00037 -0.00026 2.85327 R12 2.03286 -0.00005 -0.00011 0.00000 -0.00012 2.03274 R13 2.48749 0.00012 -0.00002 0.00019 0.00017 2.48766 R14 2.02847 0.00001 0.00003 -0.00002 0.00001 2.02849 R15 2.03104 0.00000 -0.00003 0.00003 0.00000 2.03104 A1 2.02966 -0.00002 0.00012 -0.00024 -0.00012 2.02954 A2 2.12698 0.00000 0.00000 0.00001 0.00002 2.12699 A3 2.12654 0.00002 -0.00013 0.00023 0.00011 2.12665 A4 2.08632 0.00001 0.00026 -0.00018 0.00008 2.08640 A5 2.17150 0.00003 0.00000 0.00012 0.00012 2.17162 A6 2.02534 -0.00004 -0.00028 0.00006 -0.00021 2.02513 A7 1.91705 -0.00001 0.00009 0.00034 0.00043 1.91748 A8 1.91064 -0.00008 -0.00035 -0.00037 -0.00072 1.90992 A9 1.96124 0.00013 0.00003 0.00039 0.00042 1.96166 A10 1.88398 0.00003 -0.00015 0.00022 0.00006 1.88405 A11 1.89029 -0.00003 0.00040 -0.00009 0.00030 1.89060 A12 1.89893 -0.00005 -0.00003 -0.00048 -0.00051 1.89842 A13 1.89816 0.00006 0.00058 -0.00025 0.00032 1.89848 A14 1.89043 -0.00001 -0.00012 0.00028 0.00015 1.89058 A15 1.96171 -0.00001 -0.00003 -0.00010 -0.00012 1.96159 A16 1.88423 -0.00002 -0.00051 0.00030 -0.00020 1.88403 A17 1.91037 -0.00004 0.00003 -0.00038 -0.00036 1.91001 A18 1.91722 0.00003 0.00004 0.00017 0.00020 1.91742 A19 2.02519 0.00000 -0.00044 0.00045 0.00000 2.02519 A20 2.17158 0.00001 0.00016 -0.00015 0.00001 2.17158 A21 2.08638 -0.00001 0.00029 -0.00029 -0.00001 2.08637 A22 2.12702 0.00000 0.00000 -0.00002 -0.00002 2.12700 A23 2.12658 0.00001 0.00002 0.00006 0.00008 2.12666 A24 2.02958 -0.00001 -0.00002 -0.00004 -0.00006 2.02952 D1 0.00382 0.00003 0.00005 0.00037 0.00042 0.00423 D2 -3.12877 0.00005 0.00029 0.00092 0.00122 -3.12756 D3 -3.13214 -0.00007 -0.00054 -0.00161 -0.00215 -3.13430 D4 0.01845 -0.00005 -0.00029 -0.00106 -0.00135 0.01710 D5 -2.26624 0.00001 0.00024 -0.00084 -0.00060 -2.26684 D6 -0.20053 -0.00001 -0.00010 -0.00060 -0.00070 -0.20123 D7 1.91146 -0.00004 -0.00035 -0.00122 -0.00156 1.90990 D8 0.88407 0.00003 0.00049 -0.00031 0.00018 0.88424 D9 2.94978 0.00001 0.00014 -0.00006 0.00008 2.94986 D10 -1.22141 -0.00002 -0.00011 -0.00068 -0.00079 -1.22220 D11 -3.05640 0.00003 0.00166 0.00108 0.00275 -3.05365 D12 -1.01279 0.00003 0.00131 0.00146 0.00277 -1.01002 D13 1.10865 0.00005 0.00125 0.00180 0.00305 1.11171 D14 1.10596 -0.00002 0.00125 0.00047 0.00173 1.10769 D15 -3.13362 -0.00002 0.00090 0.00085 0.00175 -3.13187 D16 -1.01218 0.00000 0.00084 0.00119 0.00203 -1.01014 D17 -0.93770 -0.00001 0.00124 0.00053 0.00177 -0.93593 D18 1.10591 -0.00001 0.00088 0.00091 0.00179 1.10769 D19 -3.05583 0.00001 0.00083 0.00125 0.00207 -3.05376 D20 -1.22266 0.00001 0.00018 -0.00054 -0.00036 -1.22302 D21 1.90963 0.00001 0.00010 -0.00039 -0.00029 1.90934 D22 2.94938 -0.00003 -0.00055 0.00010 -0.00045 2.94894 D23 -0.20151 -0.00002 -0.00063 0.00025 -0.00037 -0.20189 D24 0.88343 0.00001 0.00003 -0.00014 -0.00011 0.88332 D25 -2.26747 0.00001 -0.00005 0.00001 -0.00003 -2.26750 D26 -3.12747 -0.00002 -0.00011 -0.00053 -0.00064 -3.12811 D27 0.01771 -0.00001 -0.00001 -0.00027 -0.00028 0.01743 D28 0.00451 -0.00002 -0.00020 -0.00037 -0.00057 0.00395 D29 -3.13349 0.00000 -0.00009 -0.00011 -0.00020 -3.13369 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.004677 0.001800 NO RMS Displacement 0.002014 0.001200 NO Predicted change in Energy=-6.004333D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314226 -0.154119 -0.216473 2 1 0 2.111905 -0.638965 -0.746460 3 1 0 0.346252 -0.183372 -0.682646 4 6 0 1.511096 0.445920 0.938592 5 1 0 2.497051 0.458519 1.368463 6 6 0 0.429743 1.129508 1.740623 7 1 0 0.752830 2.127146 2.020140 8 1 0 -0.463787 1.225441 1.133390 9 6 0 0.071884 0.350071 3.037923 10 1 0 -0.766617 0.840911 3.520013 11 1 0 -0.241729 -0.650739 2.759084 12 6 0 1.231603 0.274333 4.001801 13 1 0 2.053769 -0.351645 3.702992 14 6 0 1.291226 0.921480 5.146610 15 1 0 2.142699 0.847083 5.796000 16 1 0 0.488383 1.550986 5.484725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073431 0.000000 3 H 1.074778 1.824601 0.000000 4 C 1.316427 2.092211 2.093151 0.000000 5 H 2.070367 2.413650 3.040560 1.075664 0.000000 6 C 2.502046 3.484645 2.757328 1.509925 2.205106 7 H 3.243728 4.141562 3.578945 2.138044 2.500261 8 H 2.624242 3.693784 2.436986 2.132080 3.067570 9 C 3.519760 4.411511 3.768616 2.547098 2.946234 10 H 4.391050 5.355252 4.466540 3.465218 3.927712 11 H 3.394343 4.222390 3.522735 2.754860 3.265761 12 C 4.240782 4.914776 4.789299 3.080716 2.927414 13 H 3.993512 4.459098 4.709325 2.927885 2.510556 14 C 5.469927 6.151161 6.007820 4.240509 3.992836 15 H 6.151309 6.709178 6.801611 4.914700 4.458658 16 H 6.007750 6.801425 6.408171 4.788992 4.708699 6 7 8 9 10 6 C 0.000000 7 H 1.085263 0.000000 8 H 1.084588 1.754866 0.000000 9 C 1.555176 2.158139 2.163438 0.000000 10 H 2.163515 2.492536 2.436297 1.084629 0.000000 11 H 2.158106 3.041683 2.492438 1.085230 1.754862 12 C 2.547005 2.754836 3.465074 1.509883 2.132139 13 H 2.946552 3.266318 3.927867 2.205128 3.067613 14 C 3.519401 3.393865 4.390718 2.501973 2.624315 15 H 4.411357 4.222253 5.355079 3.484579 3.693816 16 H 3.768207 3.522108 4.466176 2.757265 2.437073 11 12 13 14 15 11 H 0.000000 12 C 2.137946 0.000000 13 H 2.499946 1.075682 0.000000 14 C 3.243780 1.316413 2.070351 0.000000 15 H 4.141477 2.092197 2.413616 1.073428 0.000000 16 H 3.579075 2.093151 3.040561 1.074782 1.824592 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 2.727960 -0.365833 -0.196866 2 1 0 3.338171 -1.238601 -0.331674 3 1 0 3.166919 0.571277 -0.487187 4 6 0 1.510904 -0.438623 0.299577 5 1 0 1.110581 -1.395576 0.584246 6 6 0 0.597450 0.747243 0.497555 7 1 0 0.200321 0.742243 1.507536 8 1 0 1.162105 1.663715 0.364987 9 6 0 -0.597569 0.747305 -0.497685 10 1 0 -1.162214 1.663835 -0.365137 11 1 0 -0.200440 0.742291 -1.507630 12 6 0 -1.510950 -0.438575 -0.299767 13 1 0 -1.110948 -1.395442 -0.585241 14 6 0 -2.727748 -0.365898 0.197287 15 1 0 -3.338144 -1.238613 0.331572 16 1 0 -3.166629 0.571158 0.487919 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9409117 1.6559934 1.5524987 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 216.4639704148 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Gauche 4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000008 -0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722833. 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) = -231.691530288 A.U. after 7 cycles NFock= 7 Conv=0.96D-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 -0.000002777 -0.000044871 0.000053484 2 1 0.000003770 0.000015547 -0.000008699 3 1 0.000006403 0.000026591 -0.000015043 4 6 -0.000020785 0.000004849 0.000026382 5 1 0.000022396 0.000000952 -0.000013987 6 6 0.000019237 0.000000691 -0.000088884 7 1 -0.000014816 -0.000036718 0.000017496 8 1 -0.000031153 0.000017021 -0.000002750 9 6 0.000007590 0.000008923 0.000074422 10 1 -0.000004954 0.000000975 -0.000016499 11 1 0.000000521 0.000017470 -0.000024306 12 6 -0.000006780 -0.000011263 -0.000008508 13 1 0.000008753 0.000005138 0.000007646 14 6 0.000006225 -0.000007940 0.000002964 15 1 0.000006682 0.000007933 -0.000002928 16 1 -0.000000313 -0.000005300 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088884 RMS 0.000023709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033657 RMS 0.000014078 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.97D-07 DEPred=-6.00D-07 R= 6.62D-01 Trust test= 6.62D-01 RLast= 7.83D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00253 0.00643 0.00660 0.01706 0.01803 Eigenvalues --- 0.03195 0.03196 0.03293 0.03565 0.04070 Eigenvalues --- 0.04953 0.05418 0.05506 0.09176 0.09669 Eigenvalues --- 0.12756 0.13071 0.15529 0.15997 0.16000 Eigenvalues --- 0.16000 0.16010 0.16215 0.21776 0.21986 Eigenvalues --- 0.22305 0.24684 0.27690 0.31199 0.32395 Eigenvalues --- 0.34732 0.35296 0.35463 0.35806 0.36323 Eigenvalues --- 0.36639 0.36669 0.36747 0.36798 0.36896 Eigenvalues --- 0.62710 0.63080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.74692376D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77986 0.21522 0.00476 0.00015 Iteration 1 RMS(Cart)= 0.00054607 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02849 0.00000 -0.00001 0.00001 0.00000 2.02849 R2 2.03104 0.00000 0.00001 -0.00001 0.00000 2.03103 R3 2.48769 -0.00003 -0.00002 -0.00001 -0.00003 2.48766 R4 2.03271 0.00001 -0.00002 0.00005 0.00004 2.03275 R5 2.85334 -0.00002 0.00011 -0.00019 -0.00008 2.85326 R6 2.05085 -0.00003 0.00000 -0.00007 -0.00008 2.05077 R7 2.04957 0.00003 0.00001 0.00006 0.00006 2.04964 R8 2.93886 0.00001 -0.00013 0.00024 0.00011 2.93896 R9 2.04965 0.00000 0.00001 -0.00002 -0.00001 2.04964 R10 2.05079 -0.00001 -0.00001 -0.00001 -0.00002 2.05077 R11 2.85327 0.00001 0.00007 -0.00006 0.00001 2.85327 R12 2.03274 0.00000 0.00002 -0.00003 -0.00001 2.03274 R13 2.48766 0.00000 -0.00004 0.00005 0.00001 2.48767 R14 2.02849 0.00000 0.00000 0.00001 0.00001 2.02849 R15 2.03104 0.00000 0.00000 0.00000 -0.00001 2.03104 A1 2.02954 0.00000 0.00003 -0.00004 -0.00001 2.02953 A2 2.12699 0.00000 0.00000 0.00000 0.00000 2.12699 A3 2.12665 0.00000 -0.00003 0.00004 0.00001 2.12666 A4 2.08640 -0.00002 -0.00002 -0.00007 -0.00009 2.08632 A5 2.17162 0.00000 -0.00003 0.00004 0.00001 2.17163 A6 2.02513 0.00002 0.00005 0.00003 0.00008 2.02520 A7 1.91748 0.00002 -0.00010 0.00013 0.00002 1.91750 A8 1.90992 0.00003 0.00016 0.00007 0.00022 1.91014 A9 1.96166 -0.00003 -0.00008 0.00000 -0.00007 1.96159 A10 1.88405 0.00000 -0.00002 0.00003 0.00001 1.88406 A11 1.89060 -0.00002 -0.00008 -0.00017 -0.00025 1.89035 A12 1.89842 0.00001 0.00012 -0.00006 0.00006 1.89848 A13 1.89848 0.00000 -0.00006 0.00010 0.00003 1.89852 A14 1.89058 -0.00002 -0.00005 -0.00019 -0.00024 1.89034 A15 1.96159 -0.00001 0.00005 -0.00008 -0.00004 1.96155 A16 1.88403 0.00000 0.00004 -0.00003 0.00000 1.88403 A17 1.91001 0.00002 0.00007 0.00009 0.00016 1.91017 A18 1.91742 0.00002 -0.00004 0.00011 0.00007 1.91750 A19 2.02519 0.00001 -0.00001 0.00005 0.00004 2.02524 A20 2.17158 0.00001 0.00001 0.00004 0.00004 2.17162 A21 2.08637 -0.00002 0.00000 -0.00009 -0.00009 2.08629 A22 2.12700 0.00000 0.00001 0.00000 0.00001 2.12700 A23 2.12666 0.00000 -0.00002 0.00001 -0.00001 2.12666 A24 2.02952 0.00000 0.00001 -0.00001 0.00000 2.02952 D1 0.00423 -0.00001 -0.00009 -0.00014 -0.00023 0.00400 D2 -3.12756 -0.00002 -0.00023 -0.00013 -0.00036 -3.12791 D3 -3.13430 0.00003 0.00047 0.00010 0.00057 -3.13373 D4 0.01710 0.00002 0.00033 0.00012 0.00044 0.01754 D5 -2.26684 -0.00002 0.00011 -0.00020 -0.00009 -2.26693 D6 -0.20123 0.00001 0.00012 -0.00005 0.00007 -0.20115 D7 1.90990 0.00002 0.00033 -0.00007 0.00026 1.91016 D8 0.88424 -0.00002 -0.00002 -0.00019 -0.00021 0.88403 D9 2.94986 0.00000 -0.00001 -0.00003 -0.00005 2.94981 D10 -1.22220 0.00001 0.00020 -0.00006 0.00014 -1.22206 D11 -3.05365 0.00000 -0.00055 -0.00007 -0.00062 -3.05427 D12 -1.01002 -0.00002 -0.00057 -0.00016 -0.00073 -1.01075 D13 1.11171 -0.00002 -0.00062 -0.00020 -0.00082 1.11089 D14 1.10769 0.00001 -0.00031 -0.00011 -0.00042 1.10726 D15 -3.13187 0.00000 -0.00033 -0.00020 -0.00054 -3.13241 D16 -1.01014 -0.00001 -0.00039 -0.00024 -0.00063 -1.01077 D17 -0.93593 0.00002 -0.00032 -0.00002 -0.00034 -0.93627 D18 1.10769 0.00000 -0.00034 -0.00011 -0.00045 1.10725 D19 -3.05376 0.00000 -0.00039 -0.00015 -0.00054 -3.05430 D20 -1.22302 0.00001 0.00007 0.00040 0.00048 -1.22255 D21 1.90934 0.00001 0.00007 0.00017 0.00024 1.90958 D22 2.94894 0.00001 0.00007 0.00027 0.00034 2.94928 D23 -0.20189 0.00001 0.00007 0.00004 0.00011 -0.20178 D24 0.88332 -0.00001 0.00001 0.00019 0.00020 0.88352 D25 -2.26750 -0.00002 0.00001 -0.00004 -0.00004 -2.26754 D26 -3.12811 0.00001 0.00014 0.00015 0.00029 -3.12782 D27 0.01743 0.00001 0.00007 0.00012 0.00019 0.01763 D28 0.00395 0.00001 0.00014 -0.00009 0.00005 0.00399 D29 -3.13369 0.00000 0.00006 -0.00012 -0.00005 -3.13374 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001305 0.001800 YES RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-6.363816D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5099 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0853 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5552 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5099 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2841 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8677 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.848 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.5421 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4246 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0311 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8634 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.4303 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3948 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9479 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3232 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7715 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7752 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3225 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3908 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.947 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4355 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8603 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0351 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4225 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5403 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8679 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8488 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.283 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.2425 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.1957 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.5819 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.9798 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -129.8805 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -11.5295 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 109.4292 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 50.6634 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 169.0143 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -70.027 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -174.9613 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.87 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 63.6961 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 63.4657 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -179.443 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.8769 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -53.6251 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 63.4662 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -174.9676 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -70.074 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 109.3971 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 168.9617 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -11.5672 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 50.6106 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -129.9183 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.2276 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.9989 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.2261 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.5473 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.314226 -0.154119 -0.216473 2 1 0 2.111905 -0.638965 -0.746460 3 1 0 0.346252 -0.183372 -0.682646 4 6 0 1.511096 0.445920 0.938592 5 1 0 2.497051 0.458519 1.368463 6 6 0 0.429743 1.129508 1.740623 7 1 0 0.752830 2.127146 2.020140 8 1 0 -0.463787 1.225441 1.133390 9 6 0 0.071884 0.350071 3.037923 10 1 0 -0.766617 0.840911 3.520013 11 1 0 -0.241729 -0.650739 2.759084 12 6 0 1.231603 0.274333 4.001801 13 1 0 2.053769 -0.351645 3.702992 14 6 0 1.291226 0.921480 5.146610 15 1 0 2.142699 0.847083 5.796000 16 1 0 0.488383 1.550986 5.484725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073431 0.000000 3 H 1.074778 1.824601 0.000000 4 C 1.316427 2.092211 2.093151 0.000000 5 H 2.070367 2.413650 3.040560 1.075664 0.000000 6 C 2.502046 3.484645 2.757328 1.509925 2.205106 7 H 3.243728 4.141562 3.578945 2.138044 2.500261 8 H 2.624242 3.693784 2.436986 2.132080 3.067570 9 C 3.519760 4.411511 3.768616 2.547098 2.946234 10 H 4.391050 5.355252 4.466540 3.465218 3.927712 11 H 3.394343 4.222390 3.522735 2.754860 3.265761 12 C 4.240782 4.914776 4.789299 3.080716 2.927414 13 H 3.993512 4.459098 4.709325 2.927885 2.510556 14 C 5.469927 6.151161 6.007820 4.240509 3.992836 15 H 6.151309 6.709178 6.801611 4.914700 4.458658 16 H 6.007750 6.801425 6.408171 4.788992 4.708699 6 7 8 9 10 6 C 0.000000 7 H 1.085263 0.000000 8 H 1.084588 1.754866 0.000000 9 C 1.555176 2.158139 2.163438 0.000000 10 H 2.163515 2.492536 2.436297 1.084629 0.000000 11 H 2.158106 3.041683 2.492438 1.085230 1.754862 12 C 2.547005 2.754836 3.465074 1.509883 2.132139 13 H 2.946552 3.266318 3.927867 2.205128 3.067613 14 C 3.519401 3.393865 4.390718 2.501973 2.624315 15 H 4.411357 4.222253 5.355079 3.484579 3.693816 16 H 3.768207 3.522108 4.466176 2.757265 2.437073 11 12 13 14 15 11 H 0.000000 12 C 2.137946 0.000000 13 H 2.499946 1.075682 0.000000 14 C 3.243780 1.316413 2.070351 0.000000 15 H 4.141477 2.092197 2.413616 1.073428 0.000000 16 H 3.579075 2.093151 3.040561 1.074782 1.824592 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 2.727960 -0.365833 -0.196866 2 1 0 3.338171 -1.238601 -0.331674 3 1 0 3.166919 0.571277 -0.487187 4 6 0 1.510904 -0.438623 0.299577 5 1 0 1.110581 -1.395576 0.584246 6 6 0 0.597450 0.747243 0.497555 7 1 0 0.200321 0.742243 1.507536 8 1 0 1.162105 1.663715 0.364987 9 6 0 -0.597569 0.747305 -0.497685 10 1 0 -1.162214 1.663835 -0.365137 11 1 0 -0.200440 0.742291 -1.507630 12 6 0 -1.510950 -0.438575 -0.299767 13 1 0 -1.110948 -1.395442 -0.585241 14 6 0 -2.727748 -0.365898 0.197287 15 1 0 -3.338144 -1.238613 0.331572 16 1 0 -3.166629 0.571158 0.487919 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9409117 1.6559934 1.5524987 ********************************************************************** 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 -- -11.17195 -11.17194 -11.16801 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09950 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77537 -0.73717 -0.65878 -0.64044 -0.61204 Alpha occ. eigenvalues -- -0.56501 -0.55837 -0.53466 -0.50904 -0.47431 Alpha occ. eigenvalues -- -0.45902 -0.37322 -0.35205 Alpha virt. eigenvalues -- 0.18513 0.18928 0.28325 0.29464 0.31105 Alpha virt. eigenvalues -- 0.32003 0.33535 0.34619 0.36221 0.37547 Alpha virt. eigenvalues -- 0.38049 0.39773 0.45090 0.49785 0.52811 Alpha virt. eigenvalues -- 0.58396 0.61658 0.85083 0.89125 0.94308 Alpha virt. eigenvalues -- 0.94646 0.98749 1.01039 1.02238 1.03406 Alpha virt. eigenvalues -- 1.09214 1.09388 1.11384 1.11961 1.13218 Alpha virt. eigenvalues -- 1.19800 1.20936 1.28289 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34870 1.37778 1.39424 1.41412 1.43200 Alpha virt. eigenvalues -- 1.43668 1.45669 1.63142 1.64847 1.67810 Alpha virt. eigenvalues -- 1.72741 1.76910 1.99122 2.09030 2.35754 Alpha virt. eigenvalues -- 2.49751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196538 0.396479 0.399739 0.541342 -0.041771 -0.081020 2 H 0.396479 0.466161 -0.021692 -0.051307 -0.001996 0.002588 3 H 0.399739 -0.021692 0.469884 -0.054863 0.002279 -0.001879 4 C 0.541342 -0.051307 -0.054863 5.292870 0.398307 0.269569 5 H -0.041771 -0.001996 0.002279 0.398307 0.454073 -0.038332 6 C -0.081020 0.002588 -0.001879 0.269569 -0.038332 5.452937 7 H 0.001475 -0.000060 0.000056 -0.046024 -0.000702 0.382244 8 H 0.001130 0.000060 0.002311 -0.050767 0.002161 0.391606 9 C 0.000615 -0.000067 0.000052 -0.089696 -0.000599 0.249659 10 H -0.000035 0.000001 -0.000002 0.003776 -0.000032 -0.039395 11 H 0.001357 -0.000012 0.000085 -0.000137 0.000242 -0.048001 12 C 0.000114 0.000002 0.000000 0.000249 0.001728 -0.089729 13 H 0.000110 -0.000002 0.000000 0.001724 0.000276 -0.000596 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000616 15 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000053 7 8 9 10 11 12 1 C 0.001475 0.001130 0.000615 -0.000035 0.001357 0.000114 2 H -0.000060 0.000060 -0.000067 0.000001 -0.000012 0.000002 3 H 0.000056 0.002311 0.000052 -0.000002 0.000085 0.000000 4 C -0.046024 -0.050767 -0.089696 0.003776 -0.000137 0.000249 5 H -0.000702 0.002161 -0.000599 -0.000032 0.000242 0.001728 6 C 0.382244 0.391606 0.249659 -0.039395 -0.048001 -0.089729 7 H 0.502999 -0.022054 -0.048001 -0.000589 0.003398 -0.000140 8 H -0.022054 0.496445 -0.039402 -0.002243 -0.000589 0.003778 9 C -0.048001 -0.039402 5.452960 0.391617 0.382247 0.269548 10 H -0.000589 -0.002243 0.391617 0.496420 -0.022055 -0.050756 11 H 0.003398 -0.000589 0.382247 -0.022055 0.502997 -0.046031 12 C -0.000140 0.003778 0.269548 -0.050756 -0.046031 5.292949 13 H 0.000242 -0.000032 -0.038326 0.002160 -0.000704 0.398316 14 C 0.001359 -0.000035 -0.081042 0.001127 0.001478 0.541319 15 H -0.000012 0.000001 0.002589 0.000060 -0.000060 -0.051307 16 H 0.000085 -0.000002 -0.001879 0.002310 0.000056 -0.054865 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H -0.000002 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.001724 0.000114 0.000002 0.000000 5 H 0.000276 0.000110 -0.000002 0.000000 6 C -0.000596 0.000616 -0.000067 0.000053 7 H 0.000242 0.001359 -0.000012 0.000085 8 H -0.000032 -0.000035 0.000001 -0.000002 9 C -0.038326 -0.081042 0.002589 -0.001879 10 H 0.002160 0.001127 0.000060 0.002310 11 H -0.000704 0.001478 -0.000060 0.000056 12 C 0.398316 0.541319 -0.051307 -0.054865 13 H 0.454067 -0.041772 -0.001997 0.002279 14 C -0.041772 5.196557 0.396482 0.399742 15 H -0.001997 0.396482 0.466162 -0.021693 16 H 0.002279 0.399742 -0.021693 0.469886 Mulliken charges: 1 1 C -0.416073 2 H 0.209845 3 H 0.204030 4 C -0.215157 5 H 0.224259 6 C -0.450252 7 H 0.225724 8 H 0.217634 9 C -0.450273 10 H 0.217635 11 H 0.225728 12 C -0.215174 13 H 0.224256 14 C -0.416054 15 H 0.209843 16 H 0.204029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002197 4 C 0.009102 6 C -0.006894 9 C -0.006910 12 C 0.009081 14 C -0.002183 Electronic spatial extent (au): = 815.9396 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.1280 Z= -0.0009 Tot= 0.1280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8397 YY= -36.5667 ZZ= -41.5237 XY= 0.0004 XZ= -2.1793 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1370 YY= 2.4100 ZZ= -2.5470 XY= 0.0004 XZ= -2.1793 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0025 YYY= -1.6794 ZZZ= -0.0022 XYY= -0.0005 XXY= -0.4896 XXZ= -0.0031 XZZ= -0.0020 YZZ= 1.2944 YYZ= -0.0027 XYZ= -0.7496 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.5761 YYYY= -147.2381 ZZZZ= -92.3616 XXXY= 0.0090 XXXZ= -35.2277 YYYX= -0.0004 YYYZ= 0.0041 ZZZX= -2.2380 ZZZY= 0.0031 XXYY= -156.3948 XXZZ= -180.4517 YYZZ= -42.6904 XXYZ= 0.0091 YYXZ= -1.9375 ZZXY= 0.0000 N-N= 2.164639704148D+02 E-N=-9.711149669025D+02 KE= 2.312815016308D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RHF|3-21G*|C6H10|YC8512|26-Jan-201 6|0||# opt rhf/3-21g* geom=connectivity genchk||Title Card Required||0 ,1|C,1.3142258785,-0.154118983,-0.216472911|H,2.1119053128,-0.63896522 08,-0.7464599246|H,0.3462517124,-0.1833715426,-0.6826459005|C,1.511096 3749,0.445920414,0.9385917404|H,2.4970505458,0.458519475,1.3684626832| C,0.4297425792,1.1295082622,1.7406228201|H,0.7528299553,2.1271459038,2 .0201401952|H,-0.4637871831,1.2254411835,1.1333895582|C,0.0718835372,0 .3500709417,3.0379225044|H,-0.7666172132,0.8409112817,3.5200131783|H,- 0.2417291894,-0.6507393873,2.7590841317|C,1.2316031751,0.2743327414,4. 0018011181|H,2.0537685667,-0.3516451832,3.7029915543|C,1.291226466,0.9 214798085,5.1466102736|H,2.1426994148,0.8470830805,5.7960002768|H,0.48 83829369,1.5509858146,5.4847251017||Version=EM64W-G09RevD.01|State=1-A |HF=-231.6915303|RMSD=9.597e-009|RMSF=2.371e-005|Dipole=-0.0476899,0.0 158096,-0.0032495|Quadrupole=1.3682559,-1.0884134,-0.2798425,-1.096827 6,0.7120213,1.6585774|PG=C01 [X(C6H10)]||@ THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 26 17:56:57 2016.