Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2060. 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 21-Oct-2013 ****************************************** %chk=H:\Y3C Physical\lkb_anti2attempt_opt.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.98597 2.30835 1.92937 H -0.65577 1.8847 2.85478 H -1.56595 3.20753 1.92937 C -0.66961 1.70608 0.7573 H -0.99982 2.12973 -0.16811 C 0.16513 0.41194 0.7573 H 1.06036 0.56495 0.19158 H 0.41922 0.1514 1.76351 C -0.6543 -0.72746 0.12332 H -0.90838 -0.46692 -0.88289 H -1.54953 -0.88047 0.68904 C 0.18045 -2.0216 0.12332 H 0.20478 -2.16051 1.18399 C 0.80267 -2.90862 -0.69068 H 0.77834 -2.76971 -1.75135 H 1.31828 -3.74787 -0.27271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 96.9742 estimate D2E/DX2 ! ! A20 A(9,12,14) 143.0258 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -121.15 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -1.15 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 118.85 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 58.85 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 178.85 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -61.15 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -59.9999 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -59.9999 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -179.9999 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -179.9999 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0001 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -59.9999 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 67.07 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -112.93 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -172.93 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 7.07 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -52.93 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 127.07 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985969 2.308355 1.929372 2 1 0 -0.655767 1.884702 2.854783 3 1 0 -1.565950 3.207533 1.929372 4 6 0 -0.669613 1.706081 0.757300 5 1 0 -0.999816 2.129733 -0.168111 6 6 0 0.165128 0.411938 0.757300 7 1 0 1.060363 0.564952 0.191578 8 1 0 0.419216 0.151403 1.763511 9 6 0 -0.654295 -0.727457 0.123324 10 1 0 -0.908382 -0.466922 -0.882888 11 1 0 -1.549531 -0.880471 0.689045 12 6 0 0.180445 -2.021601 0.123325 13 1 0 0.204779 -2.160509 1.183991 14 6 0 0.802670 -2.908618 -0.690680 15 1 0 0.778335 -2.769711 -1.751346 16 1 0 1.318283 -3.747871 -0.272712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.201071 3.432128 4.111044 2.148263 2.611944 8 H 2.579631 2.313177 3.648058 2.148263 3.107829 9 C 3.547952 3.779450 4.424598 2.514809 2.892724 10 H 3.951833 4.423135 4.673630 2.732978 2.694788 11 H 3.467654 3.624281 4.272055 2.732977 3.177771 12 C 4.834340 4.839351 5.801340 3.875582 4.325681 13 H 4.684465 4.460472 5.701486 3.987122 4.656759 14 C 6.105793 6.137855 7.062743 5.055661 5.376524 15 H 6.515151 6.703479 7.400730 5.331282 5.447293 16 H 6.843729 6.738248 7.845102 5.895613 6.319079 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148262 2.468845 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468847 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.607895 3.024077 2.393065 1.979055 2.894711 14 C 3.678205 3.593114 3.941296 2.746419 2.987729 15 H 4.097830 3.869686 4.584331 3.120516 2.983634 16 H 4.437871 4.345403 4.489862 3.629162 4.011855 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.227346 1.070000 0.000000 14 C 3.398510 1.355200 2.105120 0.000000 15 H 3.865707 2.105120 3.052261 1.070000 0.000000 16 H 4.167891 2.105120 2.425200 1.070000 1.853294 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 2.972345 -0.328984 0.133456 2 1 0 2.846701 -1.389189 0.204714 3 1 0 3.927588 0.110997 0.330502 4 6 0 1.921623 0.456557 -0.206361 5 1 0 2.047267 1.516762 -0.277617 6 6 0 0.546787 -0.176687 -0.489961 7 1 0 0.239365 0.068988 -1.484967 8 1 0 0.616387 -1.239769 -0.390400 9 6 0 -0.485761 0.366524 0.515207 10 1 0 -0.555361 1.429606 0.415645 11 1 0 -0.178339 0.120850 1.510213 12 6 0 -1.860597 -0.266721 0.231608 13 1 0 -1.601858 -1.267772 0.507021 14 6 0 -3.114740 0.015337 -0.197500 15 1 0 -3.373479 1.016388 -0.472912 16 1 0 -3.846213 -0.763013 -0.260891 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1380150 1.3096557 1.2950334 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 210.7382266849 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= 7.92D-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=4722307. 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) = -231.667397812 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0025 ********************************************************************** 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 -- -11.18092 -11.17892 -11.17140 -11.17068 -11.16623 Alpha occ. eigenvalues -- -11.16384 -1.09594 -1.03961 -0.97590 -0.87076 Alpha occ. eigenvalues -- -0.76825 -0.75293 -0.66141 -0.63369 -0.60923 Alpha occ. eigenvalues -- -0.57536 -0.56439 -0.53298 -0.50522 -0.48420 Alpha occ. eigenvalues -- -0.44588 -0.36438 -0.34869 Alpha virt. eigenvalues -- 0.17573 0.18531 0.26894 0.29476 0.30128 Alpha virt. eigenvalues -- 0.32751 0.33887 0.34193 0.36889 0.37337 Alpha virt. eigenvalues -- 0.37769 0.39799 0.43641 0.48854 0.50571 Alpha virt. eigenvalues -- 0.57861 0.59982 0.87537 0.89150 0.94045 Alpha virt. eigenvalues -- 0.94815 0.98701 0.99469 1.01893 1.02600 Alpha virt. eigenvalues -- 1.07525 1.09536 1.09652 1.10681 1.13733 Alpha virt. eigenvalues -- 1.18585 1.21977 1.28417 1.31281 1.34150 Alpha virt. eigenvalues -- 1.36347 1.37178 1.38837 1.39332 1.41745 Alpha virt. eigenvalues -- 1.45939 1.48107 1.58562 1.63515 1.72559 Alpha virt. eigenvalues -- 1.75366 1.86349 1.96215 2.13706 2.23362 Alpha virt. eigenvalues -- 2.56262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213437 0.399539 0.393179 0.534599 -0.038419 -0.085560 2 H 0.399539 0.461780 -0.018699 -0.053547 0.001958 -0.002001 3 H 0.393179 -0.018699 0.463327 -0.051183 -0.001225 0.002717 4 C 0.534599 -0.053547 -0.051183 5.278788 0.397076 0.287091 5 H -0.038419 0.001958 -0.001225 0.397076 0.443454 -0.031570 6 C -0.085560 -0.002001 0.002717 0.287091 -0.031570 5.449494 7 H 0.000826 0.000091 -0.000058 -0.044035 -0.000042 0.382708 8 H 0.001250 0.002120 0.000091 -0.046217 0.001683 0.391401 9 C 0.001690 0.000082 -0.000080 -0.085614 -0.000262 0.234330 10 H 0.000158 0.000002 0.000000 -0.001337 0.001178 -0.043250 11 H 0.000892 0.000054 -0.000008 0.001610 0.000223 -0.048889 12 C -0.000086 -0.000002 0.000001 0.004990 -0.000033 -0.089438 13 H 0.000006 -0.000002 0.000000 -0.000139 0.000000 -0.000591 14 C 0.000000 0.000000 0.000000 0.000003 0.000001 -0.000722 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000032 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000049 7 8 9 10 11 12 1 C 0.000826 0.001250 0.001690 0.000158 0.000892 -0.000086 2 H 0.000091 0.002120 0.000082 0.000002 0.000054 -0.000002 3 H -0.000058 0.000091 -0.000080 0.000000 -0.000008 0.000001 4 C -0.044035 -0.046217 -0.085614 -0.001337 0.001610 0.004990 5 H -0.000042 0.001683 -0.000262 0.001178 0.000223 -0.000033 6 C 0.382708 0.391401 0.234330 -0.043250 -0.048889 -0.089438 7 H 0.487970 -0.021129 -0.047708 -0.001080 0.003205 0.000761 8 H -0.021129 0.489940 -0.046746 0.003147 -0.001063 -0.000258 9 C -0.047708 -0.046746 5.503276 0.380592 0.391120 0.253383 10 H -0.001080 0.003147 0.380592 0.510722 -0.022008 -0.050293 11 H 0.003205 -0.001063 0.391120 -0.022008 0.480080 -0.043451 12 C 0.000761 -0.000258 0.253383 -0.050293 -0.043451 5.254966 13 H 0.000191 0.003906 -0.089302 0.005246 -0.002458 0.386926 14 C 0.000436 0.000102 -0.025314 -0.000150 0.000081 0.568909 15 H 0.000027 0.000004 -0.001451 0.001248 -0.000021 -0.055624 16 H -0.000008 -0.000004 0.001601 -0.000036 -0.000036 -0.052404 13 14 15 16 1 C 0.000006 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 -0.000139 0.000003 0.000000 0.000000 5 H 0.000000 0.000001 0.000000 0.000000 6 C -0.000591 -0.000722 -0.000032 -0.000049 7 H 0.000191 0.000436 0.000027 -0.000008 8 H 0.003906 0.000102 0.000004 -0.000004 9 C -0.089302 -0.025314 -0.001451 0.001601 10 H 0.005246 -0.000150 0.001248 -0.000036 11 H -0.002458 0.000081 -0.000021 -0.000036 12 C 0.386926 0.568909 -0.055624 -0.052404 13 H 0.537914 -0.046671 0.002852 -0.003486 14 C -0.046671 5.172051 0.391994 0.400642 15 H 0.002852 0.391994 0.472217 -0.019500 16 H -0.003486 0.400642 -0.019500 0.451327 Mulliken charges: 1 1 C -0.421509 2 H 0.208626 3 H 0.211938 4 C -0.222084 5 H 0.225978 6 C -0.445640 7 H 0.237846 8 H 0.221774 9 C -0.469595 10 H 0.215860 11 H 0.240667 12 C -0.178345 13 H 0.205608 14 C -0.461362 15 H 0.208285 16 H 0.221952 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000944 4 C 0.003894 6 C 0.013980 9 C -0.013069 12 C 0.027263 14 C -0.031124 Electronic spatial extent (au): = 939.3254 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2859 Y= 0.0467 Z= 0.0253 Tot= 0.2908 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1239 YY= -36.7131 ZZ= -41.9301 XY= 0.3184 XZ= 1.6592 YZ= -1.0380 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1318 YY= 2.5426 ZZ= -2.6744 XY= 0.3184 XZ= 1.6592 YZ= -1.0380 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2127 YYY= 0.4558 ZZZ= 0.2855 XYY= 1.3914 XXY= 0.0265 XXZ= -1.0466 XZZ= -0.1210 YZZ= 0.2749 YYZ= -0.2758 XYZ= 0.4358 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1057.7655 YYYY= -94.0341 ZZZZ= -86.2303 XXXY= 13.9382 XXXZ= 35.3482 YYYX= -1.6327 YYYZ= -2.3604 ZZZX= 1.0114 ZZZY= -1.4796 XXYY= -189.1562 XXZZ= -227.6524 YYZZ= -33.1005 XXYZ= -4.4799 YYXZ= 1.4249 ZZXY= -0.4347 N-N= 2.107382266849D+02 E-N=-9.593863667789D+02 KE= 2.310967206500D+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 0.008197873 -0.019081410 -0.050015274 2 1 -0.001354295 0.003015614 0.003982910 3 1 -0.001128317 0.001787627 0.005325864 4 6 0.002525033 0.007676620 0.057304012 5 1 0.001199864 -0.002233956 -0.004655900 6 6 -0.022932374 0.016299023 -0.012094755 7 1 0.009411592 -0.000463252 -0.004592855 8 1 0.004053679 -0.000369191 0.008737192 9 6 0.022713692 -0.012207944 -0.042394309 10 1 -0.007768815 0.007890672 -0.009078368 11 1 -0.007048198 -0.004289724 0.004304995 12 6 0.006159101 -0.019530790 0.020005826 13 1 0.016708019 -0.025670118 0.008176332 14 6 -0.034494001 0.052252230 0.020472225 15 1 0.002590213 -0.004686829 -0.003952112 16 1 0.001166932 -0.000388570 -0.001525782 ------------------------------------------------------------------- Cartesian Forces: Max 0.057304012 RMS 0.018527054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055661090 RMS 0.013326779 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01378 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.85581243D-02 EMin= 2.36824113D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.08881488 RMS(Int)= 0.00422435 Iteration 2 RMS(Cart)= 0.00585553 RMS(Int)= 0.00009953 Iteration 3 RMS(Cart)= 0.00001299 RMS(Int)= 0.00009892 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00183 0.00000 0.00358 0.00358 2.02558 R2 2.02201 0.00211 0.00000 0.00412 0.00412 2.02613 R3 2.56096 -0.04289 0.00000 -0.05950 -0.05950 2.50145 R4 2.02201 0.00277 0.00000 0.00541 0.00541 2.02742 R5 2.91018 -0.01254 0.00000 -0.03106 -0.03106 2.87912 R6 2.02201 0.01024 0.00000 0.01998 0.01998 2.04198 R7 2.02201 0.00927 0.00000 0.01809 0.01809 2.04009 R8 2.91018 0.00653 0.00000 0.01618 0.01618 2.92636 R9 2.02201 0.01230 0.00000 0.02401 0.02401 2.04602 R10 2.02201 0.00879 0.00000 0.01715 0.01715 2.03915 R11 2.91018 -0.00593 0.00000 -0.01468 -0.01468 2.89550 R12 2.02201 0.01182 0.00000 0.02306 0.02306 2.04507 R13 2.56096 -0.05400 0.00000 -0.07492 -0.07492 2.48604 R14 2.02201 0.00325 0.00000 0.00634 0.00634 2.02835 R15 2.02201 0.00027 0.00000 0.00053 0.00053 2.02254 A1 2.09440 -0.00684 0.00000 -0.02763 -0.02763 2.06677 A2 2.09440 0.00293 0.00000 0.01182 0.01182 2.10622 A3 2.09440 0.00391 0.00000 0.01581 0.01581 2.11020 A4 2.09440 -0.00288 0.00000 -0.00465 -0.00466 2.08974 A5 2.09440 0.01490 0.00000 0.04620 0.04619 2.14059 A6 2.09440 -0.01202 0.00000 -0.04155 -0.04156 2.05284 A7 1.91063 -0.00003 0.00000 0.00495 0.00495 1.91558 A8 1.91063 -0.00315 0.00000 -0.01188 -0.01196 1.89868 A9 1.91063 0.00581 0.00000 0.02070 0.02066 1.93129 A10 1.91063 -0.00029 0.00000 -0.00969 -0.00971 1.90093 A11 1.91063 -0.00267 0.00000 -0.00882 -0.00890 1.90174 A12 1.91063 0.00033 0.00000 0.00474 0.00476 1.91540 A13 1.91063 -0.00221 0.00000 -0.00374 -0.00409 1.90654 A14 1.91063 0.00164 0.00000 -0.00066 -0.00081 1.90982 A15 1.91063 -0.00012 0.00000 0.00171 0.00149 1.91213 A16 1.91063 -0.00125 0.00000 -0.01055 -0.01034 1.90030 A17 1.91063 0.00596 0.00000 0.04055 0.04056 1.95120 A18 1.91063 -0.00403 0.00000 -0.02730 -0.02723 1.88341 A19 1.69252 0.05566 0.00000 0.20046 0.20045 1.89297 A20 2.49627 -0.05185 0.00000 -0.16079 -0.16080 2.33547 A21 2.09440 -0.00381 0.00000 -0.03967 -0.03968 2.05472 A22 2.09440 0.00657 0.00000 0.02652 0.02652 2.12092 A23 2.09440 -0.00145 0.00000 -0.00586 -0.00586 2.08854 A24 2.09440 -0.00512 0.00000 -0.02067 -0.02067 2.07373 D1 3.14159 0.00003 0.00000 -0.00040 -0.00044 3.14115 D2 0.00000 0.00048 0.00000 0.00663 0.00667 0.00667 D3 0.00000 0.00000 0.00000 -0.00078 -0.00082 -0.00082 D4 3.14159 0.00044 0.00000 0.00624 0.00628 -3.13531 D5 -2.11447 0.00040 0.00000 -0.00108 -0.00101 -2.11548 D6 -0.02007 -0.00190 0.00000 -0.01719 -0.01712 -0.03719 D7 2.07432 0.00013 0.00000 -0.00599 -0.00604 2.06829 D8 1.02713 0.00084 0.00000 0.00595 0.00596 1.03308 D9 3.12152 -0.00146 0.00000 -0.01017 -0.01016 3.11136 D10 -1.06727 0.00058 0.00000 0.00104 0.00093 -1.06634 D11 1.04720 -0.00180 0.00000 -0.01469 -0.01471 1.03249 D12 -1.04720 0.00008 0.00000 0.00093 0.00087 -1.04633 D13 -3.14159 0.00408 0.00000 0.03373 0.03366 -3.10793 D14 -1.04720 -0.00368 0.00000 -0.02803 -0.02798 -1.07518 D15 -3.14159 -0.00180 0.00000 -0.01241 -0.01241 3.12919 D16 1.04720 0.00220 0.00000 0.02039 0.02038 1.06758 D17 -3.14159 -0.00189 0.00000 -0.01366 -0.01360 3.12799 D18 1.04720 -0.00001 0.00000 0.00196 0.00198 1.04917 D19 -1.04720 0.00399 0.00000 0.03475 0.03476 -1.01243 D20 1.17059 -0.00104 0.00000 -0.02281 -0.02301 1.14758 D21 -1.97100 -0.00056 0.00000 -0.01537 -0.01534 -1.98634 D22 -3.01820 -0.00017 0.00000 -0.00152 -0.00138 -3.01958 D23 0.12339 0.00032 0.00000 0.00593 0.00629 0.12968 D24 -0.92380 -0.00051 0.00000 -0.00633 -0.00660 -0.93040 D25 2.21779 -0.00002 0.00000 0.00112 0.00107 2.21886 D26 0.00000 -0.00078 0.00000 -0.01036 -0.01020 -0.01020 D27 3.14159 -0.00088 0.00000 -0.01168 -0.01152 3.13007 D28 3.14159 -0.00022 0.00000 -0.00182 -0.00198 3.13961 D29 0.00000 -0.00033 0.00000 -0.00314 -0.00330 -0.00330 Item Value Threshold Converged? Maximum Force 0.055661 0.000450 NO RMS Force 0.013327 0.000300 NO Maximum Displacement 0.315271 0.001800 NO RMS Displacement 0.089169 0.001200 NO Predicted change in Energy=-2.036659D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.998828 2.321120 1.876376 2 1 0 -0.712331 1.942754 2.837476 3 1 0 -1.577304 3.222902 1.834776 4 6 0 -0.645239 1.688477 0.768697 5 1 0 -0.940596 2.080442 -0.185326 6 6 0 0.169056 0.400844 0.781861 7 1 0 1.085819 0.542793 0.227759 8 1 0 0.412696 0.154011 1.804204 9 6 0 -0.632180 -0.758734 0.140418 10 1 0 -0.883894 -0.496972 -0.879568 11 1 0 -1.543966 -0.915237 0.695893 12 6 0 0.189610 -2.050069 0.210102 13 1 0 0.304634 -2.327343 1.249839 14 6 0 0.747793 -2.824368 -0.695202 15 1 0 0.670441 -2.607725 -1.743618 16 1 0 1.294188 -3.691357 -0.386526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071893 0.000000 3 H 1.072183 1.841838 0.000000 4 C 1.323713 2.085426 2.087996 0.000000 5 H 2.076520 3.034534 2.406538 1.072862 0.000000 6 C 2.499875 2.716594 3.481725 1.523564 2.233344 7 H 3.197833 3.464658 4.105814 2.145173 2.577084 8 H 2.587271 2.352220 3.657749 2.132156 3.082332 9 C 3.554361 3.818191 4.429169 2.526608 2.874396 10 H 3.943359 4.449507 4.656816 2.747712 2.669878 11 H 3.487796 3.666893 4.292128 2.755420 3.180361 12 C 4.826608 4.864075 5.793597 3.871140 4.300564 13 H 4.868241 4.667819 5.889742 4.154584 4.799882 14 C 6.011634 6.110419 6.955310 4.944624 5.212273 15 H 6.339111 6.603434 7.200935 5.147824 5.196405 16 H 6.821183 6.794374 7.809394 5.834255 6.192609 6 7 8 9 10 6 C 0.000000 7 H 1.080571 0.000000 8 H 1.079571 1.757676 0.000000 9 C 1.548564 2.157110 2.166346 0.000000 10 H 2.162203 2.487379 3.050829 1.082705 0.000000 11 H 2.161921 3.043151 2.490014 1.079073 1.758612 12 C 2.516805 2.743435 2.729267 1.532234 2.179886 13 H 2.771352 3.145247 2.544821 2.137515 3.049136 14 C 3.594251 3.507690 3.902571 2.620959 2.848362 15 H 3.959914 3.739603 4.503405 2.943667 2.760040 16 H 4.401950 4.283549 4.512558 3.548076 3.897593 11 12 13 14 15 11 H 0.000000 12 C 2.128173 0.000000 13 H 2.391280 1.082203 0.000000 14 C 3.291213 1.315554 2.055871 0.000000 15 H 3.703961 2.087870 3.028731 1.073356 0.000000 16 H 4.115044 2.066370 2.348924 1.070280 1.845269 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 2.961304 -0.287197 0.126749 2 1 0 2.895246 -1.356295 0.167005 3 1 0 3.904250 0.174311 0.344553 4 6 0 1.902585 0.443604 -0.185116 5 1 0 1.985681 1.512657 -0.220557 6 6 0 0.542512 -0.169738 -0.493755 7 1 0 0.230829 0.114753 -1.488517 8 1 0 0.627509 -1.244974 -0.447742 9 6 0 -0.519036 0.315152 0.524109 10 1 0 -0.587714 1.394812 0.480872 11 1 0 -0.221184 0.023820 1.519503 12 6 0 -1.863951 -0.353082 0.220126 13 1 0 -1.766456 -1.416057 0.398293 14 6 0 -3.029622 0.093543 -0.195111 15 1 0 -3.194345 1.136333 -0.388887 16 1 0 -3.836563 -0.593055 -0.346534 --------------------------------------------------------------------- Rotational constants (GHZ): 16.1104950 1.3382376 1.3227087 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 212.1401691963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_anti2attempt_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999554 -0.029791 0.001772 0.000530 Ang= -3.42 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=4722307. 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) = -231.687710105 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0019 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 0.001669093 -0.004691740 -0.013851551 2 1 -0.001138305 0.002267703 0.002829370 3 1 -0.000398984 0.000709389 0.003328791 4 6 0.003284690 -0.000958277 0.015426360 5 1 0.000672768 -0.001126910 -0.003081204 6 6 -0.011798167 0.009250693 -0.004537695 7 1 0.002941996 -0.000880892 -0.000867817 8 1 0.002618653 -0.001425546 0.002065012 9 6 0.015348319 -0.012727026 -0.013799330 10 1 -0.001029140 -0.001045900 -0.001549153 11 1 -0.003667901 0.001301533 0.001099153 12 6 -0.006740441 0.004184492 0.023580147 13 1 0.002987130 -0.003693149 -0.002077145 14 6 -0.008063051 0.013713550 -0.003398916 15 1 0.001624945 -0.002830962 -0.001637975 16 1 0.001688395 -0.002046959 -0.003528045 ------------------------------------------------------------------- Cartesian Forces: Max 0.023580147 RMS 0.006959140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026059015 RMS 0.004758029 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.03D-02 DEPred=-2.04D-02 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2805D-01 Trust test= 9.97D-01 RLast= 3.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01239 0.01297 Eigenvalues --- 0.02681 0.02681 0.02681 0.02683 0.04210 Eigenvalues --- 0.04402 0.05357 0.05422 0.08679 0.08866 Eigenvalues --- 0.12377 0.12542 0.14822 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17878 0.18048 0.21985 Eigenvalues --- 0.21998 0.22124 0.28275 0.28519 0.28939 Eigenvalues --- 0.37081 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37803 Eigenvalues --- 0.53754 0.61551 RFO step: Lambda=-5.33882637D-03 EMin= 2.36818419D-03 Quartic linear search produced a step of 0.43748. Iteration 1 RMS(Cart)= 0.11309194 RMS(Int)= 0.00550576 Iteration 2 RMS(Cart)= 0.00940968 RMS(Int)= 0.00013257 Iteration 3 RMS(Cart)= 0.00003817 RMS(Int)= 0.00013148 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02558 0.00143 0.00156 0.00391 0.00547 2.03105 R2 2.02613 0.00068 0.00180 0.00083 0.00263 2.02876 R3 2.50145 -0.00729 -0.02603 0.00524 -0.02079 2.48067 R4 2.02742 0.00214 0.00237 0.00582 0.00819 2.03560 R5 2.87912 -0.00544 -0.01359 -0.01300 -0.02659 2.85253 R6 2.04198 0.00283 0.00874 0.00217 0.01091 2.05289 R7 2.04009 0.00287 0.00791 0.00316 0.01107 2.05117 R8 2.92636 0.00179 0.00708 0.00161 0.00869 2.93505 R9 2.04602 0.00145 0.01050 -0.00479 0.00571 2.05173 R10 2.03915 0.00348 0.00750 0.00586 0.01336 2.05251 R11 2.89550 -0.01183 -0.00642 -0.05185 -0.05827 2.83723 R12 2.04507 -0.00073 0.01009 -0.01265 -0.00256 2.04251 R13 2.48604 -0.00132 -0.03278 0.02729 -0.00549 2.48055 R14 2.02835 0.00091 0.00277 0.00074 0.00352 2.03187 R15 2.02254 0.00150 0.00023 0.00548 0.00571 2.02824 A1 2.06677 -0.00464 -0.01209 -0.02640 -0.03849 2.02828 A2 2.10622 0.00248 0.00517 0.01559 0.02077 2.12698 A3 2.11020 0.00216 0.00691 0.01081 0.01772 2.12792 A4 2.08974 -0.00083 -0.00204 0.00228 0.00023 2.08996 A5 2.14059 0.00687 0.02021 0.02212 0.04231 2.18290 A6 2.05284 -0.00604 -0.01818 -0.02444 -0.04263 2.01021 A7 1.91558 -0.00004 0.00216 0.00170 0.00398 1.91956 A8 1.89868 0.00017 -0.00523 0.02007 0.01474 1.91342 A9 1.93129 0.00231 0.00904 0.01007 0.01901 1.95030 A10 1.90093 -0.00052 -0.00425 -0.01498 -0.01939 1.88154 A11 1.90174 -0.00118 -0.00389 -0.01027 -0.01430 1.88743 A12 1.91540 -0.00078 0.00208 -0.00700 -0.00523 1.91017 A13 1.90654 0.00062 -0.00179 0.00880 0.00699 1.91353 A14 1.90982 -0.00208 -0.00035 -0.01197 -0.01277 1.89705 A15 1.91213 0.00316 0.00065 0.02324 0.02370 1.93582 A16 1.90030 -0.00021 -0.00452 -0.00929 -0.01363 1.88667 A17 1.95120 -0.00218 0.01775 -0.04557 -0.02778 1.92341 A18 1.88341 0.00062 -0.01191 0.03496 0.02306 1.90646 A19 1.89297 0.01826 0.08769 0.03055 0.11821 2.01118 A20 2.33547 -0.02606 -0.07035 -0.09078 -0.16115 2.17432 A21 2.05472 0.00780 -0.01736 0.06016 0.04277 2.09749 A22 2.12092 0.00197 0.01160 0.00381 0.01541 2.13633 A23 2.08854 0.00321 -0.00256 0.03077 0.02820 2.11674 A24 2.07373 -0.00518 -0.00904 -0.03457 -0.04361 2.03011 D1 3.14115 0.00002 -0.00019 -0.00054 -0.00080 3.14035 D2 0.00667 0.00025 0.00292 0.00589 0.00888 0.01555 D3 -0.00082 -0.00004 -0.00036 -0.00280 -0.00324 -0.00406 D4 -3.13531 0.00019 0.00275 0.00362 0.00644 -3.12887 D5 -2.11548 -0.00010 -0.00044 -0.02028 -0.02060 -2.13608 D6 -0.03719 -0.00065 -0.00749 -0.02543 -0.03297 -0.07017 D7 2.06829 -0.00007 -0.00264 -0.01501 -0.01756 2.05072 D8 1.03308 0.00011 0.00261 -0.01408 -0.01146 1.02162 D9 3.11136 -0.00044 -0.00444 -0.01923 -0.02383 3.08753 D10 -1.06634 0.00013 0.00041 -0.00881 -0.00842 -1.07476 D11 1.03249 -0.00042 -0.00643 -0.00150 -0.00799 1.02450 D12 -1.04633 0.00069 0.00038 0.01167 0.01195 -1.03438 D13 -3.10793 -0.00070 0.01473 -0.03740 -0.02265 -3.13058 D14 -1.07518 -0.00106 -0.01224 -0.00329 -0.01544 -1.09062 D15 3.12919 0.00006 -0.00543 0.00988 0.00450 3.13369 D16 1.06758 -0.00133 0.00892 -0.03919 -0.03010 1.03748 D17 3.12799 0.00076 -0.00595 0.02530 0.01927 -3.13592 D18 1.04917 0.00187 0.00086 0.03846 0.03922 1.08839 D19 -1.01243 0.00048 0.01521 -0.01061 0.00461 -1.00782 D20 1.14758 -0.00092 -0.01007 -0.00607 -0.01605 1.13153 D21 -1.98634 -0.00063 -0.00671 0.00382 -0.00252 -1.98886 D22 -3.01958 0.00059 -0.00061 -0.00907 -0.00975 -3.02933 D23 0.12968 0.00088 0.00275 0.00082 0.00378 0.13346 D24 -0.93040 -0.00058 -0.00289 -0.02533 -0.02866 -0.95906 D25 2.21886 -0.00028 0.00047 -0.01544 -0.01513 2.20373 D26 -0.01020 -0.00038 -0.00446 -0.00935 -0.01361 -0.02381 D27 3.13007 -0.00025 -0.00504 -0.00233 -0.00717 3.12290 D28 3.13961 -0.00008 -0.00087 0.00143 0.00036 3.13997 D29 -0.00330 0.00004 -0.00144 0.00845 0.00680 0.00350 Item Value Threshold Converged? Maximum Force 0.026059 0.000450 NO RMS Force 0.004758 0.000300 NO Maximum Displacement 0.405165 0.001800 NO RMS Displacement 0.117593 0.001200 NO Predicted change in Energy=-4.954530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.027212 2.347304 1.807562 2 1 0 -0.811831 2.039531 2.814565 3 1 0 -1.598836 3.249595 1.699488 4 6 0 -0.611930 1.660145 0.769022 5 1 0 -0.848444 1.999446 -0.225605 6 6 0 0.180650 0.377347 0.838406 7 1 0 1.118928 0.491252 0.302864 8 1 0 0.414843 0.148924 1.873364 9 6 0 -0.594154 -0.812477 0.208874 10 1 0 -0.825048 -0.589630 -0.828349 11 1 0 -1.531122 -0.939524 0.743340 12 6 0 0.203942 -2.080810 0.301475 13 1 0 0.386261 -2.438231 1.305090 14 6 0 0.688492 -2.733064 -0.729460 15 1 0 0.527951 -2.410605 -1.742545 16 1 0 1.267408 -3.627665 -0.600930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074787 0.000000 3 H 1.073575 1.824014 0.000000 4 C 1.312712 2.090009 2.089522 0.000000 5 H 2.070442 3.040654 2.414942 1.077194 0.000000 6 C 2.505779 2.766419 3.486810 1.509493 2.195988 7 H 3.211692 3.526137 4.116462 2.139973 2.534656 8 H 2.629967 2.442331 3.701256 2.134859 3.070179 9 C 3.567570 3.869231 4.442043 2.535339 2.856632 10 H 3.951516 4.492603 4.661368 2.767400 2.658413 11 H 3.491380 3.698934 4.297386 2.757509 3.168982 12 C 4.836552 4.932000 5.798075 3.857330 4.246625 13 H 5.015150 4.874863 6.037178 4.252110 4.853916 14 C 5.932138 6.130966 6.850100 4.820460 5.001270 15 H 6.136732 6.508914 6.957634 4.917144 4.862522 16 H 6.838594 6.935845 7.797691 5.776644 6.023461 6 7 8 9 10 6 C 0.000000 7 H 1.086345 0.000000 8 H 1.085431 1.754820 0.000000 9 C 1.553162 2.154807 2.170919 0.000000 10 H 2.173602 2.495394 3.063013 1.085729 0.000000 11 H 2.161793 3.043666 2.499690 1.086141 1.758173 12 C 2.516222 2.729964 2.736243 1.501400 2.135168 13 H 2.861389 3.181686 2.648985 2.192254 3.071833 14 C 3.520052 3.412797 3.892997 2.492851 2.625813 15 H 3.815049 3.599128 4.431566 2.760646 2.445876 16 H 4.392363 4.219522 4.594738 3.470804 3.695910 11 12 13 14 15 11 H 0.000000 12 C 2.123258 0.000000 13 H 2.497607 1.080848 0.000000 14 C 3.211325 1.312650 2.077898 0.000000 15 H 3.547320 2.095653 3.051051 1.075219 0.000000 16 H 4.106693 2.082799 2.413314 1.073301 1.825190 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 2.963610 -0.218406 0.123937 2 1 0 2.991598 -1.292829 0.123822 3 1 0 3.882247 0.279844 0.369735 4 6 0 1.868736 0.446387 -0.163310 5 1 0 1.878916 1.523472 -0.151798 6 6 0 0.537769 -0.179623 -0.502734 7 1 0 0.207203 0.158347 -1.480818 8 1 0 0.642146 -1.259293 -0.542460 9 6 0 -0.555973 0.196292 0.533957 10 1 0 -0.667014 1.275654 0.572074 11 1 0 -0.237927 -0.145023 1.514801 12 6 0 -1.867078 -0.447922 0.187266 13 1 0 -1.876365 -1.527739 0.233529 14 6 0 -2.945725 0.206287 -0.175472 15 1 0 -2.976816 1.279550 -0.232357 16 1 0 -3.852026 -0.310072 -0.428387 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0081862 1.3659815 1.3482541 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 213.3195015564 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= 9.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_anti2attempt_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999018 -0.044297 0.001267 -0.000231 Ang= -5.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722290. 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) = -231.692356031 A.U. after 13 cycles NFock= 13 Conv=0.14D-08 -V/T= 2.0017 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 -0.001405306 0.002165417 0.003862457 2 1 -0.000013028 -0.000022435 -0.000026732 3 1 0.000103717 -0.000094991 -0.000074102 4 6 0.001216796 -0.002914789 -0.005096061 5 1 -0.000038575 0.000431457 0.000149897 6 6 -0.000450349 0.000903060 0.000903020 7 1 -0.000390157 0.000139618 0.000367752 8 1 0.000361087 -0.000431544 -0.000588051 9 6 -0.002287408 0.002324366 0.001551745 10 1 -0.000064789 0.000092060 0.000967728 11 1 -0.000405282 0.001915843 -0.000695221 12 6 0.000324733 0.000013133 0.003808521 13 1 0.000092505 0.000136024 -0.003134270 14 6 0.002891858 -0.004687310 -0.001880102 15 1 -0.000201327 0.000457020 0.000896471 16 1 0.000265525 -0.000426929 -0.001013052 ------------------------------------------------------------------- Cartesian Forces: Max 0.005096061 RMS 0.001705021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005519835 RMS 0.001287938 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.65D-03 DEPred=-4.95D-03 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-01 DXNew= 8.4853D-01 7.7942D-01 Trust test= 9.38D-01 RLast= 2.60D-01 DXMaxT set to 7.79D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01265 0.01270 Eigenvalues --- 0.02681 0.02681 0.02682 0.02683 0.04054 Eigenvalues --- 0.04234 0.05295 0.05376 0.08881 0.09021 Eigenvalues --- 0.12278 0.12662 0.14765 0.15999 0.16000 Eigenvalues --- 0.16000 0.16132 0.17794 0.19356 0.21974 Eigenvalues --- 0.21999 0.22326 0.28396 0.28538 0.29829 Eigenvalues --- 0.37023 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37252 0.37985 Eigenvalues --- 0.53904 0.63619 RFO step: Lambda=-3.66829386D-04 EMin= 2.36798448D-03 Quartic linear search produced a step of -0.06119. Iteration 1 RMS(Cart)= 0.02811137 RMS(Int)= 0.00029538 Iteration 2 RMS(Cart)= 0.00043456 RMS(Int)= 0.00001999 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03105 -0.00002 -0.00033 0.00031 -0.00002 2.03103 R2 2.02876 -0.00013 -0.00016 -0.00010 -0.00026 2.02851 R3 2.48067 0.00446 0.00127 0.00551 0.00678 2.48745 R4 2.03560 0.00001 -0.00050 0.00056 0.00006 2.03567 R5 2.85253 -0.00024 0.00163 -0.00291 -0.00128 2.85124 R6 2.05289 -0.00050 -0.00067 -0.00028 -0.00094 2.05195 R7 2.05117 -0.00039 -0.00068 -0.00003 -0.00070 2.05046 R8 2.93505 -0.00038 -0.00053 -0.00041 -0.00094 2.93411 R9 2.05173 -0.00089 -0.00035 -0.00145 -0.00180 2.04993 R10 2.05251 -0.00022 -0.00082 0.00052 -0.00030 2.05221 R11 2.83723 0.00552 0.00357 0.01439 0.01796 2.85519 R12 2.04251 -0.00294 0.00016 -0.00702 -0.00686 2.03564 R13 2.48055 0.00497 0.00034 0.00693 0.00727 2.48782 R14 2.03187 -0.00068 -0.00022 -0.00137 -0.00159 2.03028 R15 2.02824 0.00038 -0.00035 0.00126 0.00091 2.02916 A1 2.02828 0.00007 0.00236 -0.00257 -0.00021 2.02807 A2 2.12698 0.00003 -0.00127 0.00171 0.00044 2.12742 A3 2.12792 -0.00010 -0.00108 0.00085 -0.00023 2.12769 A4 2.08996 -0.00002 -0.00001 -0.00072 -0.00073 2.08923 A5 2.18290 -0.00081 -0.00259 0.00003 -0.00256 2.18034 A6 2.01021 0.00083 0.00261 0.00071 0.00332 2.01353 A7 1.91956 0.00000 -0.00024 -0.00100 -0.00125 1.91830 A8 1.91342 0.00085 -0.00090 0.00745 0.00655 1.91997 A9 1.95030 -0.00097 -0.00116 -0.00213 -0.00328 1.94701 A10 1.88154 -0.00028 0.00119 -0.00394 -0.00274 1.87880 A11 1.88743 0.00056 0.00088 0.00089 0.00177 1.88920 A12 1.91017 -0.00014 0.00032 -0.00147 -0.00112 1.90904 A13 1.91353 -0.00042 -0.00043 -0.00590 -0.00637 1.90717 A14 1.89705 -0.00129 0.00078 -0.00787 -0.00717 1.88988 A15 1.93582 0.00116 -0.00145 0.00852 0.00706 1.94288 A16 1.88667 -0.00018 0.00083 -0.00927 -0.00851 1.87816 A17 1.92341 -0.00049 0.00170 -0.00302 -0.00129 1.92212 A18 1.90646 0.00118 -0.00141 0.01711 0.01571 1.92217 A19 2.01118 0.00016 -0.00723 0.01413 0.00690 2.01808 A20 2.17432 0.00192 0.00986 -0.00469 0.00518 2.17950 A21 2.09749 -0.00208 -0.00262 -0.00941 -0.01203 2.08547 A22 2.13633 -0.00175 -0.00094 -0.00854 -0.00948 2.12684 A23 2.11674 0.00195 -0.00173 0.01284 0.01112 2.12785 A24 2.03011 -0.00020 0.00267 -0.00430 -0.00163 2.02849 D1 3.14035 0.00001 0.00005 0.00065 0.00070 3.14105 D2 0.01555 -0.00005 -0.00054 -0.00067 -0.00121 0.01433 D3 -0.00406 0.00000 0.00020 -0.00009 0.00011 -0.00395 D4 -3.12887 -0.00006 -0.00039 -0.00141 -0.00180 -3.13067 D5 -2.13608 -0.00010 0.00126 -0.04358 -0.04232 -2.17840 D6 -0.07017 0.00007 0.00202 -0.04448 -0.04246 -0.11263 D7 2.05072 -0.00017 0.00107 -0.04264 -0.04157 2.00915 D8 1.02162 -0.00015 0.00070 -0.04483 -0.04413 0.97749 D9 3.08753 0.00002 0.00146 -0.04574 -0.04427 3.04326 D10 -1.07476 -0.00022 0.00052 -0.04389 -0.04338 -1.11814 D11 1.02450 -0.00055 0.00049 -0.00709 -0.00657 1.01792 D12 -1.03438 0.00066 -0.00073 0.01206 0.01130 -1.02308 D13 -3.13058 -0.00068 0.00139 -0.00925 -0.00786 -3.13844 D14 -1.09062 -0.00031 0.00094 -0.00511 -0.00414 -1.09476 D15 3.13369 0.00090 -0.00028 0.01405 0.01374 -3.13576 D16 1.03748 -0.00044 0.00184 -0.00726 -0.00542 1.03206 D17 -3.13592 -0.00022 -0.00118 -0.00010 -0.00124 -3.13716 D18 1.08839 0.00099 -0.00240 0.01906 0.01663 1.10502 D19 -1.00782 -0.00035 -0.00028 -0.00225 -0.00252 -1.01034 D20 1.13153 0.00000 0.00098 -0.01319 -0.01217 1.11936 D21 -1.98886 -0.00007 0.00015 -0.01517 -0.01500 -2.00386 D22 -3.02933 -0.00009 0.00060 -0.01699 -0.01637 -3.04570 D23 0.13346 -0.00015 -0.00023 -0.01897 -0.01921 0.11426 D24 -0.95906 0.00012 0.00175 -0.01969 -0.01796 -0.97702 D25 2.20373 0.00006 0.00093 -0.02167 -0.02079 2.18294 D26 -0.02381 0.00015 0.00083 0.00363 0.00445 -0.01936 D27 3.12290 0.00010 0.00044 0.00230 0.00272 3.12563 D28 3.13997 0.00006 -0.00002 0.00129 0.00129 3.14125 D29 0.00350 0.00000 -0.00042 -0.00004 -0.00044 0.00306 Item Value Threshold Converged? Maximum Force 0.005520 0.000450 NO RMS Force 0.001288 0.000300 NO Maximum Displacement 0.103916 0.001800 NO RMS Displacement 0.028138 0.001200 NO Predicted change in Energy=-1.976952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051442 2.337997 1.804548 2 1 0 -0.866821 2.013700 2.812462 3 1 0 -1.621769 3.240657 1.694086 4 6 0 -0.600542 1.668298 0.764911 5 1 0 -0.806866 2.025199 -0.230313 6 6 0 0.194331 0.388081 0.840674 7 1 0 1.129483 0.500917 0.300471 8 1 0 0.436528 0.162101 1.873934 9 6 0 -0.583986 -0.804137 0.221312 10 1 0 -0.821283 -0.578285 -0.812816 11 1 0 -1.522104 -0.913806 0.757283 12 6 0 0.214839 -2.083934 0.303935 13 1 0 0.420220 -2.441543 1.299088 14 6 0 0.675185 -2.752230 -0.732706 15 1 0 0.492905 -2.430295 -1.741378 16 1 0 1.251221 -3.651181 -0.618330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074776 0.000000 3 H 1.073439 1.823770 0.000000 4 C 1.316302 2.093483 2.092507 0.000000 5 H 2.073239 3.043388 2.417585 1.077228 0.000000 6 C 2.506626 2.767061 3.487653 1.508814 2.197627 7 H 3.223901 3.547371 4.125255 2.138100 2.520836 8 H 2.636928 2.451116 3.707619 2.138709 3.073275 9 C 3.549388 3.838523 4.427913 2.531543 2.873810 10 H 3.925336 4.456804 4.637850 2.754103 2.667892 11 H 3.448551 3.636405 4.259940 2.741641 3.181927 12 C 4.838262 4.924764 5.801458 3.867375 4.267818 13 H 5.026458 4.878111 6.050880 4.268266 4.878175 14 C 5.943846 6.136782 6.861488 4.838534 5.027196 15 H 6.139642 6.506566 6.959451 4.927025 4.880999 16 H 6.858779 6.953223 7.816571 5.799935 6.050419 6 7 8 9 10 6 C 0.000000 7 H 1.085845 0.000000 8 H 1.085059 1.752361 0.000000 9 C 1.552666 2.155321 2.169384 0.000000 10 H 2.167802 2.491902 3.057595 1.084776 0.000000 11 H 2.155925 3.039907 2.498145 1.085983 1.751838 12 C 2.529698 2.741905 2.749312 1.510903 2.141882 13 H 2.875404 3.187219 2.666398 2.202528 3.077856 14 C 3.545180 3.443372 3.917251 2.508132 2.640430 15 H 3.833978 3.628551 4.449065 2.766991 2.453418 16 H 4.422822 4.254285 4.627767 3.489791 3.711575 11 12 13 14 15 11 H 0.000000 12 C 2.142824 0.000000 13 H 2.529853 1.077217 0.000000 14 C 3.229234 1.316496 2.071164 0.000000 15 H 3.550115 2.092987 3.041356 1.074378 0.000000 16 H 4.132417 2.093066 2.414597 1.073784 1.823963 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 2.960582 -0.220107 0.143517 2 1 0 2.980281 -1.294628 0.156217 3 1 0 3.879342 0.273767 0.396971 4 6 0 1.872651 0.451858 -0.168765 5 1 0 1.892357 1.528905 -0.169808 6 6 0 0.544431 -0.170684 -0.522023 7 1 0 0.211880 0.191875 -1.490021 8 1 0 0.646569 -1.248664 -0.591879 9 6 0 -0.545573 0.176619 0.527760 10 1 0 -0.649402 1.254446 0.592937 11 1 0 -0.210917 -0.180449 1.497227 12 6 0 -1.871996 -0.452915 0.171228 13 1 0 -1.892121 -1.529942 0.173376 14 6 0 -2.960043 0.214930 -0.150176 15 1 0 -2.982738 1.288973 -0.164434 16 1 0 -3.875554 -0.282490 -0.409836 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9508096 1.3606476 1.3433242 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 212.9744416960 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= 9.22D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_anti2attempt_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.010303 -0.000276 0.000386 Ang= -1.18 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=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692522282 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 0.000000428 -0.000142932 0.000084678 2 1 0.000164710 -0.000103598 -0.000146748 3 1 -0.000046717 -0.000097827 -0.000187204 4 6 -0.000062892 0.000034289 -0.000391856 5 1 -0.000084102 0.000119944 0.000243997 6 6 0.000761580 -0.000254477 0.000551829 7 1 -0.000093766 0.000102199 0.000117370 8 1 -0.000117495 0.000126492 -0.000120323 9 6 -0.000103879 -0.000100808 0.000213724 10 1 0.000174056 -0.000488380 -0.000155748 11 1 0.000379606 -0.000435143 -0.000021064 12 6 -0.000292788 0.000195144 -0.000283751 13 1 -0.000300023 0.000439232 -0.000013290 14 6 -0.000108740 0.000176055 0.000117246 15 1 -0.000088971 0.000154807 -0.000177514 16 1 -0.000181006 0.000275003 0.000168653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761580 RMS 0.000243151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001574506 RMS 0.000296331 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.66D-04 DEPred=-1.98D-04 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 1.3108D+00 3.6896D-01 Trust test= 8.41D-01 RLast= 1.23D-01 DXMaxT set to 7.79D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00238 0.01258 0.01265 Eigenvalues --- 0.02678 0.02681 0.02682 0.02687 0.04070 Eigenvalues --- 0.04156 0.05372 0.05401 0.08994 0.09320 Eigenvalues --- 0.12040 0.12643 0.14920 0.15859 0.16000 Eigenvalues --- 0.16000 0.16020 0.17964 0.19801 0.21665 Eigenvalues --- 0.21998 0.22235 0.28374 0.28545 0.33847 Eigenvalues --- 0.37027 0.37164 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37550 0.37778 Eigenvalues --- 0.53941 0.64394 RFO step: Lambda=-1.58838299D-05 EMin= 2.30049828D-03 Quartic linear search produced a step of -0.13896. Iteration 1 RMS(Cart)= 0.00480859 RMS(Int)= 0.00000651 Iteration 2 RMS(Cart)= 0.00001064 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03103 -0.00008 0.00000 -0.00020 -0.00019 2.03084 R2 2.02851 -0.00004 0.00004 -0.00013 -0.00010 2.02841 R3 2.48745 -0.00041 -0.00094 0.00050 -0.00044 2.48701 R4 2.03567 -0.00017 -0.00001 -0.00040 -0.00041 2.03526 R5 2.85124 -0.00013 0.00018 -0.00058 -0.00041 2.85084 R6 2.05195 -0.00013 0.00013 -0.00046 -0.00032 2.05163 R7 2.05046 -0.00017 0.00010 -0.00051 -0.00041 2.05006 R8 2.93411 0.00016 0.00013 0.00030 0.00044 2.93455 R9 2.04993 0.00001 0.00025 -0.00026 -0.00001 2.04992 R10 2.05221 -0.00029 0.00004 -0.00074 -0.00070 2.05151 R11 2.85519 -0.00157 -0.00250 -0.00117 -0.00367 2.85153 R12 2.03564 -0.00022 0.00095 -0.00167 -0.00071 2.03493 R13 2.48782 -0.00053 -0.00101 0.00030 -0.00071 2.48710 R14 2.03028 0.00023 0.00022 0.00023 0.00045 2.03073 R15 2.02916 -0.00031 -0.00013 -0.00057 -0.00069 2.02846 A1 2.02807 0.00028 0.00003 0.00154 0.00157 2.02964 A2 2.12742 -0.00016 -0.00006 -0.00087 -0.00093 2.12649 A3 2.12769 -0.00011 0.00003 -0.00067 -0.00064 2.12705 A4 2.08923 -0.00003 0.00010 -0.00063 -0.00053 2.08870 A5 2.18034 -0.00041 0.00036 -0.00212 -0.00176 2.17858 A6 2.01353 0.00043 -0.00046 0.00270 0.00223 2.01576 A7 1.91830 0.00012 0.00017 -0.00005 0.00012 1.91843 A8 1.91997 0.00013 -0.00091 0.00065 -0.00026 1.91971 A9 1.94701 -0.00066 0.00046 -0.00352 -0.00307 1.94395 A10 1.87880 -0.00008 0.00038 0.00037 0.00075 1.87955 A11 1.88920 0.00030 -0.00025 0.00223 0.00198 1.89118 A12 1.90904 0.00021 0.00016 0.00048 0.00064 1.90968 A13 1.90717 0.00031 0.00088 0.00172 0.00261 1.90978 A14 1.88988 0.00021 0.00100 0.00085 0.00186 1.89174 A15 1.94288 0.00006 -0.00098 0.00098 0.00000 1.94289 A16 1.87816 0.00010 0.00118 0.00037 0.00155 1.87971 A17 1.92212 -0.00037 0.00018 -0.00334 -0.00317 1.91895 A18 1.92217 -0.00029 -0.00218 -0.00051 -0.00270 1.91948 A19 2.01808 -0.00031 -0.00096 -0.00060 -0.00156 2.01652 A20 2.17950 -0.00036 -0.00072 -0.00016 -0.00088 2.17861 A21 2.08547 0.00068 0.00167 0.00078 0.00245 2.08792 A22 2.12684 -0.00001 0.00132 -0.00177 -0.00045 2.12639 A23 2.12785 -0.00020 -0.00154 0.00079 -0.00076 2.12710 A24 2.02849 0.00021 0.00023 0.00098 0.00121 2.02970 D1 3.14105 0.00004 -0.00010 0.00007 -0.00003 3.14102 D2 0.01433 0.00010 0.00017 0.00420 0.00436 0.01870 D3 -0.00395 0.00005 -0.00002 0.00038 0.00037 -0.00358 D4 -3.13067 0.00012 0.00025 0.00451 0.00476 -3.12591 D5 -2.17840 -0.00004 0.00588 -0.00903 -0.00315 -2.18155 D6 -0.11263 0.00001 0.00590 -0.00821 -0.00231 -0.11494 D7 2.00915 -0.00007 0.00578 -0.00951 -0.00373 2.00542 D8 0.97749 0.00002 0.00613 -0.00503 0.00110 0.97859 D9 3.04326 0.00008 0.00615 -0.00421 0.00194 3.04520 D10 -1.11814 0.00000 0.00603 -0.00551 0.00052 -1.11763 D11 1.01792 0.00021 0.00091 -0.00306 -0.00214 1.01578 D12 -1.02308 -0.00019 -0.00157 -0.00492 -0.00649 -1.02956 D13 -3.13844 0.00000 0.00109 -0.00545 -0.00436 3.14038 D14 -1.09476 0.00028 0.00057 -0.00227 -0.00169 -1.09645 D15 -3.13576 -0.00013 -0.00191 -0.00413 -0.00603 3.14139 D16 1.03206 0.00006 0.00075 -0.00466 -0.00391 1.02815 D17 -3.13716 0.00009 0.00017 -0.00423 -0.00406 -3.14122 D18 1.10502 -0.00032 -0.00231 -0.00609 -0.00840 1.09662 D19 -1.01034 -0.00012 0.00035 -0.00663 -0.00628 -1.01662 D20 1.11936 -0.00001 0.00169 0.00210 0.00379 1.12315 D21 -2.00386 -0.00002 0.00208 0.00121 0.00329 -2.00057 D22 -3.04570 0.00017 0.00227 0.00266 0.00493 -3.04077 D23 0.11426 0.00016 0.00267 0.00176 0.00443 0.11869 D24 -0.97702 -0.00012 0.00250 0.00074 0.00324 -0.97378 D25 2.18294 -0.00012 0.00289 -0.00016 0.00274 2.18568 D26 -0.01936 0.00000 -0.00062 0.00118 0.00056 -0.01880 D27 3.12563 0.00000 -0.00038 0.00061 0.00024 3.12586 D28 3.14125 0.00001 -0.00018 0.00026 0.00008 3.14134 D29 0.00306 0.00000 0.00006 -0.00030 -0.00024 0.00282 Item Value Threshold Converged? Maximum Force 0.001575 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.015569 0.001800 NO RMS Displacement 0.004813 0.001200 NO Predicted change in Energy=-1.237038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051986 2.335805 1.800940 2 1 0 -0.866868 2.012346 2.808923 3 1 0 -1.625914 3.235849 1.688297 4 6 0 -0.597261 1.667092 0.762631 5 1 0 -0.804002 2.022684 -0.232742 6 6 0 0.197668 0.387442 0.842978 7 1 0 1.133610 0.498998 0.304225 8 1 0 0.437224 0.163955 1.877168 9 6 0 -0.583392 -0.803959 0.224919 10 1 0 -0.822654 -0.580735 -0.809321 11 1 0 -1.519340 -0.916111 0.763419 12 6 0 0.213613 -2.082794 0.304484 13 1 0 0.417393 -2.441684 1.299096 14 6 0 0.673018 -2.747954 -0.734111 15 1 0 0.490658 -2.422057 -1.741752 16 1 0 1.248132 -3.647341 -0.621991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074674 0.000000 3 H 1.073387 1.824531 0.000000 4 C 1.316069 2.092653 2.091885 0.000000 5 H 2.072536 3.042332 2.416132 1.077013 0.000000 6 C 2.505084 2.763782 3.486178 1.508599 2.198757 7 H 3.223484 3.544806 4.125649 2.137872 2.522755 8 H 2.634481 2.446502 3.705232 2.138170 3.073636 9 C 3.544226 3.832624 4.421354 2.528916 2.871939 10 H 3.920748 4.451709 4.631375 2.752192 2.666568 11 H 3.445262 3.631207 4.255059 2.742839 3.184424 12 C 4.833750 4.920348 5.795408 3.863814 4.263696 13 H 5.023478 4.875171 6.046566 4.266070 4.875338 14 C 5.936895 6.130644 6.852666 4.831819 5.019158 15 H 6.129247 6.497341 6.946726 4.916974 4.869186 16 H 6.852677 6.948126 7.808705 5.793604 6.042513 6 7 8 9 10 6 C 0.000000 7 H 1.085674 0.000000 8 H 1.084843 1.752530 0.000000 9 C 1.552896 2.156868 2.169894 0.000000 10 H 2.169912 2.496553 3.059261 1.084770 0.000000 11 H 2.157243 3.041634 2.497022 1.085615 1.752529 12 C 2.528299 2.740811 2.751585 1.508962 2.137894 13 H 2.874070 3.185961 2.669066 2.199448 3.073478 14 C 3.541733 3.439910 3.918366 2.505478 2.634298 15 H 3.828832 3.623806 4.448246 2.763986 2.446361 16 H 4.419173 4.250073 4.629184 3.486626 3.705040 11 12 13 14 15 11 H 0.000000 12 C 2.138901 0.000000 13 H 2.522946 1.076838 0.000000 14 C 3.225628 1.316119 2.071973 0.000000 15 H 3.547371 2.092590 3.041793 1.074618 0.000000 16 H 4.127697 2.091983 2.415432 1.073417 1.824542 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 2.957404 -0.218025 0.144656 2 1 0 2.977714 -1.292476 0.152773 3 1 0 3.873927 0.276773 0.404118 4 6 0 1.869932 0.453465 -0.169263 5 1 0 1.888553 1.530311 -0.165645 6 6 0 0.543896 -0.171856 -0.524892 7 1 0 0.210732 0.192295 -1.491889 8 1 0 0.649267 -1.249173 -0.596782 9 6 0 -0.544421 0.171255 0.528354 10 1 0 -0.650123 1.248481 0.600042 11 1 0 -0.211881 -0.192847 1.495518 12 6 0 -1.870541 -0.453464 0.170442 13 1 0 -1.891630 -1.530096 0.170578 14 6 0 -2.956130 0.218551 -0.149027 15 1 0 -2.974841 1.292945 -0.160476 16 1 0 -3.872557 -0.275770 -0.409858 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9155771 1.3635716 1.3463303 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 213.0904643220 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_anti2attempt_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001709 0.000013 0.000000 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692534690 A.U. after 9 cycles NFock= 9 Conv=0.71D-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 -0.000080745 0.000079494 0.000115919 2 1 0.000030946 -0.000017164 -0.000025933 3 1 0.000013222 0.000003812 -0.000020783 4 6 -0.000193937 0.000008466 -0.000077821 5 1 0.000048505 0.000015894 0.000047382 6 6 0.000189430 -0.000006290 -0.000004960 7 1 -0.000050403 -0.000119365 -0.000005778 8 1 -0.000058493 0.000015378 -0.000044528 9 6 0.000075873 -0.000087726 -0.000035801 10 1 0.000021249 0.000048956 0.000006400 11 1 0.000071258 0.000050282 0.000037566 12 6 -0.000030495 -0.000098339 -0.000010038 13 1 -0.000028515 0.000060756 0.000112391 14 6 0.000039095 0.000001323 -0.000092191 15 1 -0.000024843 0.000019503 -0.000027390 16 1 -0.000022147 0.000025021 0.000025565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193937 RMS 0.000065168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170608 RMS 0.000050057 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.24D-05 DEPred=-1.24D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 1.3108D+00 6.6763D-02 Trust test= 1.00D+00 RLast= 2.23D-02 DXMaxT set to 7.79D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00226 0.00237 0.00241 0.01262 0.01294 Eigenvalues --- 0.02663 0.02682 0.02684 0.02698 0.04045 Eigenvalues --- 0.04170 0.05333 0.05384 0.08949 0.09921 Eigenvalues --- 0.12092 0.12708 0.14835 0.15638 0.16000 Eigenvalues --- 0.16010 0.16032 0.17911 0.19238 0.21115 Eigenvalues --- 0.21991 0.22431 0.28513 0.28670 0.33614 Eigenvalues --- 0.36750 0.37185 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37257 0.37365 0.37882 Eigenvalues --- 0.54008 0.65090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.18917229D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00144 -0.00144 Iteration 1 RMS(Cart)= 0.00227884 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000333 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03084 -0.00001 0.00000 -0.00005 -0.00005 2.03079 R2 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 R3 2.48701 0.00010 0.00000 0.00017 0.00017 2.48718 R4 2.03526 -0.00005 0.00000 -0.00016 -0.00016 2.03510 R5 2.85084 0.00017 0.00000 0.00057 0.00057 2.85141 R6 2.05163 -0.00005 0.00000 -0.00016 -0.00017 2.05146 R7 2.05006 -0.00006 0.00000 -0.00019 -0.00019 2.04987 R8 2.93455 -0.00007 0.00000 -0.00023 -0.00023 2.93432 R9 2.04992 0.00000 0.00000 0.00000 0.00000 2.04992 R10 2.05151 -0.00005 0.00000 -0.00018 -0.00018 2.05134 R11 2.85153 -0.00004 -0.00001 -0.00026 -0.00027 2.85126 R12 2.03493 0.00008 0.00000 0.00015 0.00015 2.03508 R13 2.48710 0.00005 0.00000 0.00004 0.00004 2.48714 R14 2.03073 0.00004 0.00000 0.00012 0.00012 2.03085 R15 2.02846 -0.00003 0.00000 -0.00013 -0.00013 2.02834 A1 2.02964 0.00004 0.00000 0.00037 0.00037 2.03001 A2 2.12649 -0.00004 0.00000 -0.00030 -0.00030 2.12619 A3 2.12705 0.00000 0.00000 -0.00007 -0.00007 2.12698 A4 2.08870 -0.00001 0.00000 -0.00007 -0.00007 2.08863 A5 2.17858 0.00000 0.00000 -0.00012 -0.00012 2.17846 A6 2.01576 0.00001 0.00000 0.00021 0.00021 2.01598 A7 1.91843 0.00011 0.00000 0.00122 0.00122 1.91964 A8 1.91971 -0.00002 0.00000 -0.00041 -0.00041 1.91930 A9 1.94395 -0.00005 0.00000 -0.00054 -0.00055 1.94340 A10 1.87955 0.00001 0.00000 0.00040 0.00040 1.87995 A11 1.89118 -0.00007 0.00000 -0.00034 -0.00033 1.89085 A12 1.90968 0.00001 0.00000 -0.00030 -0.00030 1.90938 A13 1.90978 -0.00006 0.00000 -0.00014 -0.00013 1.90964 A14 1.89174 -0.00009 0.00000 -0.00081 -0.00081 1.89093 A15 1.94289 0.00011 0.00000 0.00048 0.00048 1.94337 A16 1.87971 0.00004 0.00000 0.00039 0.00039 1.88010 A17 1.91895 0.00000 0.00000 0.00032 0.00031 1.91927 A18 1.91948 -0.00001 0.00000 -0.00025 -0.00026 1.91922 A19 2.01652 -0.00007 0.00000 -0.00056 -0.00057 2.01595 A20 2.17861 -0.00007 0.00000 -0.00030 -0.00030 2.17832 A21 2.08792 0.00014 0.00000 0.00085 0.00085 2.08877 A22 2.12639 -0.00001 0.00000 -0.00010 -0.00010 2.12629 A23 2.12710 -0.00003 0.00000 -0.00020 -0.00020 2.12690 A24 2.02970 0.00003 0.00000 0.00030 0.00030 2.02999 D1 3.14102 0.00003 0.00000 0.00154 0.00154 -3.14062 D2 0.01870 0.00000 0.00001 -0.00023 -0.00022 0.01848 D3 -0.00358 0.00000 0.00000 0.00063 0.00063 -0.00295 D4 -3.12591 -0.00002 0.00001 -0.00114 -0.00113 -3.12704 D5 -2.18155 -0.00004 0.00000 -0.00323 -0.00324 -2.18478 D6 -0.11494 0.00004 0.00000 -0.00225 -0.00225 -0.11719 D7 2.00542 0.00001 -0.00001 -0.00327 -0.00327 2.00215 D8 0.97859 -0.00006 0.00000 -0.00493 -0.00493 0.97366 D9 3.04520 0.00002 0.00000 -0.00395 -0.00395 3.04125 D10 -1.11763 -0.00002 0.00000 -0.00497 -0.00497 -1.12259 D11 1.01578 0.00002 0.00000 0.00117 0.00117 1.01695 D12 -1.02956 0.00005 -0.00001 0.00125 0.00124 -1.02833 D13 3.14038 0.00005 -0.00001 0.00179 0.00179 -3.14102 D14 -1.09645 -0.00005 0.00000 0.00022 0.00022 -1.09624 D15 3.14139 -0.00001 -0.00001 0.00029 0.00028 -3.14151 D16 1.02815 -0.00001 -0.00001 0.00084 0.00084 1.02899 D17 -3.14122 -0.00003 -0.00001 0.00010 0.00009 -3.14113 D18 1.09662 0.00000 -0.00001 0.00017 0.00016 1.09678 D19 -1.01662 0.00000 -0.00001 0.00072 0.00071 -1.01591 D20 1.12315 -0.00002 0.00001 -0.00124 -0.00123 1.12192 D21 -2.00057 -0.00001 0.00000 -0.00062 -0.00061 -2.00119 D22 -3.04077 -0.00002 0.00001 -0.00088 -0.00087 -3.04164 D23 0.11869 -0.00001 0.00001 -0.00025 -0.00025 0.11844 D24 -0.97378 0.00003 0.00000 -0.00036 -0.00036 -0.97414 D25 2.18568 0.00003 0.00000 0.00026 0.00026 2.18594 D26 -0.01880 -0.00001 0.00000 -0.00066 -0.00065 -0.01946 D27 3.12586 0.00000 0.00000 -0.00020 -0.00020 3.12567 D28 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D29 0.00282 0.00001 0.00000 0.00046 0.00046 0.00328 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.007090 0.001800 NO RMS Displacement 0.002279 0.001200 NO Predicted change in Energy=-6.985057D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.053965 2.333996 1.801229 2 1 0 -0.870034 2.008595 2.808774 3 1 0 -1.627749 3.234208 1.689262 4 6 0 -0.596990 1.667515 0.762357 5 1 0 -0.801236 2.025573 -0.232556 6 6 0 0.199247 0.388267 0.841843 7 1 0 1.134710 0.499314 0.302329 8 1 0 0.439129 0.164894 1.875879 9 6 0 -0.582172 -0.803209 0.224687 10 1 0 -0.821781 -0.580278 -0.809535 11 1 0 -1.517639 -0.914267 0.764059 12 6 0 0.213727 -2.082524 0.304911 13 1 0 0.417995 -2.439946 1.300040 14 6 0 0.671832 -2.748723 -0.733616 15 1 0 0.488447 -2.423527 -1.741365 16 1 0 1.246377 -3.648350 -0.621137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073381 1.824710 0.000000 4 C 1.316161 2.092537 2.091923 0.000000 5 H 2.072506 3.042156 2.416052 1.076929 0.000000 6 C 2.505360 2.763629 3.486462 1.508903 2.199107 7 H 3.225377 3.546716 4.127276 2.138949 2.522589 8 H 2.634370 2.446106 3.705064 2.138070 3.073456 9 C 3.542616 3.829701 4.420288 2.528593 2.873859 10 H 3.919565 4.449354 4.630753 2.752080 2.669042 11 H 3.441211 3.625379 4.251820 2.741021 3.185771 12 C 4.832355 4.917430 5.794402 3.863846 4.265616 13 H 5.020795 4.870813 6.044219 4.265036 4.876088 14 C 5.936148 6.128455 6.852290 4.832288 5.021444 15 H 6.128869 6.495610 6.946758 4.917664 4.871784 16 H 6.851853 6.945827 7.808210 5.794003 6.044594 6 7 8 9 10 6 C 0.000000 7 H 1.085586 0.000000 8 H 1.084744 1.752635 0.000000 9 C 1.552775 2.156450 2.169496 0.000000 10 H 2.169706 2.495921 3.058860 1.084770 0.000000 11 H 2.156465 3.040783 2.495932 1.085521 1.752702 12 C 2.528500 2.741187 2.751296 1.508820 2.137992 13 H 2.873427 3.185649 2.667814 2.199006 3.073388 14 C 3.542049 3.440522 3.918263 2.505174 2.634161 15 H 3.829201 3.624548 4.448237 2.763515 2.445930 16 H 4.419396 4.250692 4.628992 3.486235 3.704840 11 12 13 14 15 11 H 0.000000 12 C 2.138520 0.000000 13 H 2.522231 1.076920 0.000000 14 C 3.225220 1.316139 2.072567 0.000000 15 H 3.546744 2.092606 3.042265 1.074682 0.000000 16 H 4.127197 2.091828 2.416066 1.073350 1.824708 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 2.956436 -0.219119 0.146303 2 1 0 2.975070 -1.293579 0.153500 3 1 0 3.873377 0.274375 0.406745 4 6 0 1.870212 0.454035 -0.168751 5 1 0 1.890651 1.530765 -0.165610 6 6 0 0.543810 -0.169629 -0.527204 7 1 0 0.209982 0.197522 -1.492738 8 1 0 0.649055 -1.246657 -0.602070 9 6 0 -0.544036 0.170216 0.527408 10 1 0 -0.649813 1.247227 0.602134 11 1 0 -0.210267 -0.196806 1.492937 12 6 0 -1.870147 -0.454095 0.169357 13 1 0 -1.889945 -1.530828 0.166018 14 6 0 -2.956288 0.218621 -0.146828 15 1 0 -2.975320 1.293107 -0.154495 16 1 0 -3.872717 -0.275302 -0.408128 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9079880 1.3638494 1.3466137 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 213.0968644453 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_anti2attempt_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001238 -0.000019 0.000022 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535185 A.U. after 9 cycles NFock= 9 Conv=0.22D-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 0.000029309 -0.000013957 -0.000006029 2 1 -0.000010749 -0.000003858 0.000008505 3 1 -0.000023072 -0.000021291 -0.000000425 4 6 0.000103231 0.000085772 -0.000009658 5 1 -0.000027781 -0.000027881 -0.000012270 6 6 -0.000019550 0.000005101 0.000010878 7 1 -0.000024899 0.000032803 0.000009422 8 1 0.000005662 0.000002654 0.000015106 9 6 -0.000042856 -0.000059839 -0.000017196 10 1 -0.000006518 0.000016092 0.000014198 11 1 -0.000036788 0.000017956 -0.000000649 12 6 0.000054871 0.000009436 -0.000020517 13 1 -0.000004456 -0.000010948 0.000009959 14 6 -0.000014207 -0.000012650 -0.000016157 15 1 0.000008092 0.000001288 0.000022791 16 1 0.000009712 -0.000020680 -0.000007957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103231 RMS 0.000028177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067887 RMS 0.000018658 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.95D-07 DEPred=-6.99D-07 R= 7.09D-01 Trust test= 7.09D-01 RLast= 1.06D-02 DXMaxT set to 7.79D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00216 0.00236 0.00243 0.01263 0.01485 Eigenvalues --- 0.02621 0.02682 0.02684 0.02789 0.04100 Eigenvalues --- 0.04356 0.05289 0.05415 0.09230 0.09751 Eigenvalues --- 0.12075 0.12907 0.14774 0.15548 0.16002 Eigenvalues --- 0.16020 0.16051 0.17592 0.19256 0.21032 Eigenvalues --- 0.22104 0.22463 0.28256 0.30021 0.33614 Eigenvalues --- 0.36713 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37280 0.37881 0.38056 Eigenvalues --- 0.54101 0.64745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.54784629D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.77416 0.23445 -0.00861 Iteration 1 RMS(Cart)= 0.00062595 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00001 0.00001 0.00000 0.00001 2.03079 R2 2.02840 -0.00001 0.00000 -0.00001 -0.00001 2.02838 R3 2.48718 -0.00002 -0.00004 0.00004 0.00000 2.48718 R4 2.03510 0.00001 0.00003 -0.00004 -0.00001 2.03509 R5 2.85141 -0.00002 -0.00013 0.00015 0.00002 2.85143 R6 2.05146 -0.00002 0.00003 -0.00010 -0.00007 2.05139 R7 2.04987 0.00002 0.00004 -0.00003 0.00001 2.04988 R8 2.93432 0.00007 0.00006 0.00010 0.00015 2.93447 R9 2.04992 -0.00001 0.00000 -0.00002 -0.00002 2.04990 R10 2.05134 0.00003 0.00003 0.00001 0.00004 2.05138 R11 2.85126 0.00006 0.00003 0.00008 0.00011 2.85137 R12 2.03508 0.00001 -0.00004 0.00009 0.00005 2.03513 R13 2.48714 0.00002 -0.00001 0.00004 0.00003 2.48717 R14 2.03085 -0.00002 -0.00002 -0.00001 -0.00003 2.03082 R15 2.02834 0.00002 0.00002 0.00001 0.00003 2.02837 A1 2.03001 0.00000 -0.00007 0.00010 0.00003 2.03003 A2 2.12619 0.00001 0.00006 -0.00006 0.00000 2.12619 A3 2.12698 0.00000 0.00001 -0.00003 -0.00002 2.12696 A4 2.08863 0.00003 0.00001 0.00008 0.00009 2.08871 A5 2.17846 -0.00003 0.00001 -0.00012 -0.00011 2.17834 A6 2.01598 0.00000 -0.00003 0.00003 0.00000 2.01598 A7 1.91964 -0.00004 -0.00027 0.00014 -0.00013 1.91951 A8 1.91930 0.00000 0.00009 -0.00011 -0.00002 1.91928 A9 1.94340 0.00002 0.00010 -0.00009 0.00000 1.94340 A10 1.87995 0.00000 -0.00008 0.00015 0.00006 1.88001 A11 1.89085 0.00002 0.00009 -0.00005 0.00004 1.89088 A12 1.90938 0.00000 0.00007 -0.00002 0.00005 1.90943 A13 1.90964 -0.00001 0.00005 -0.00024 -0.00018 1.90946 A14 1.89093 0.00000 0.00020 -0.00030 -0.00010 1.89083 A15 1.94337 0.00000 -0.00011 0.00019 0.00008 1.94345 A16 1.88010 -0.00001 -0.00007 0.00000 -0.00007 1.88003 A17 1.91927 0.00001 -0.00010 0.00018 0.00008 1.91935 A18 1.91922 0.00002 0.00003 0.00015 0.00018 1.91940 A19 2.01595 0.00000 0.00011 -0.00018 -0.00006 2.01589 A20 2.17832 0.00002 0.00006 -0.00007 -0.00001 2.17830 A21 2.08877 -0.00001 -0.00017 0.00025 0.00008 2.08885 A22 2.12629 -0.00001 0.00002 -0.00009 -0.00007 2.12622 A23 2.12690 0.00002 0.00004 0.00002 0.00006 2.12695 A24 2.02999 0.00000 -0.00006 0.00007 0.00002 2.03001 D1 -3.14062 -0.00003 -0.00035 -0.00079 -0.00114 3.14143 D2 0.01848 0.00001 0.00009 0.00069 0.00078 0.01926 D3 -0.00295 0.00001 -0.00014 -0.00009 -0.00023 -0.00317 D4 -3.12704 0.00004 0.00030 0.00140 0.00169 -3.12535 D5 -2.18478 -0.00001 0.00070 -0.00200 -0.00130 -2.18608 D6 -0.11719 -0.00003 0.00049 -0.00180 -0.00131 -0.11850 D7 2.00215 -0.00002 0.00071 -0.00197 -0.00126 2.00089 D8 0.97366 0.00003 0.00112 -0.00058 0.00055 0.97421 D9 3.04125 0.00001 0.00091 -0.00038 0.00053 3.04178 D10 -1.12259 0.00002 0.00113 -0.00054 0.00058 -1.12201 D11 1.01695 -0.00002 -0.00028 -0.00017 -0.00045 1.01649 D12 -1.02833 0.00000 -0.00034 0.00013 -0.00021 -1.02854 D13 -3.14102 -0.00002 -0.00044 0.00002 -0.00042 -3.14144 D14 -1.09624 0.00000 -0.00006 -0.00025 -0.00032 -1.09655 D15 -3.14151 0.00002 -0.00012 0.00005 -0.00007 -3.14158 D16 1.02899 0.00000 -0.00022 -0.00006 -0.00028 1.02870 D17 -3.14113 -0.00001 -0.00006 -0.00038 -0.00044 -3.14157 D18 1.09678 0.00001 -0.00011 -0.00009 -0.00020 1.09658 D19 -1.01591 -0.00001 -0.00021 -0.00019 -0.00041 -1.01632 D20 1.12192 0.00001 0.00031 0.00009 0.00040 1.12232 D21 -2.00119 0.00000 0.00017 -0.00028 -0.00011 -2.00130 D22 -3.04164 0.00000 0.00024 0.00004 0.00028 -3.04136 D23 0.11844 -0.00001 0.00009 -0.00033 -0.00023 0.11821 D24 -0.97414 0.00001 0.00011 0.00024 0.00035 -0.97379 D25 2.18594 0.00000 -0.00004 -0.00012 -0.00016 2.18578 D26 -0.01946 0.00001 0.00015 0.00026 0.00041 -0.01904 D27 3.12567 0.00001 0.00005 0.00031 0.00036 3.12603 D28 3.14134 0.00000 0.00000 -0.00011 -0.00011 3.14123 D29 0.00328 0.00000 -0.00011 -0.00006 -0.00017 0.00312 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002306 0.001800 NO RMS Displacement 0.000626 0.001200 YES Predicted change in Energy=-1.397000D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054143 2.333834 1.800985 2 1 0 -0.870706 2.008229 2.808560 3 1 0 -1.628969 3.233354 1.688859 4 6 0 -0.596189 1.667865 0.762219 5 1 0 -0.800808 2.025461 -0.232780 6 6 0 0.199773 0.388451 0.841989 7 1 0 1.135193 0.499304 0.302433 8 1 0 0.439612 0.165281 1.876084 9 6 0 -0.581922 -0.803047 0.225023 10 1 0 -0.821760 -0.579913 -0.809092 11 1 0 -1.517326 -0.913848 0.764600 12 6 0 0.213883 -2.082509 0.304957 13 1 0 0.418058 -2.440155 1.300050 14 6 0 0.671487 -2.748783 -0.733762 15 1 0 0.488010 -2.423313 -1.741389 16 1 0 1.245704 -3.648674 -0.621575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074650 0.000000 3 H 1.073374 1.824725 0.000000 4 C 1.316158 2.092538 2.091902 0.000000 5 H 2.072553 3.042192 2.416103 1.076926 0.000000 6 C 2.505294 2.763514 3.486396 1.508913 2.199113 7 H 3.225577 3.546993 4.127686 2.138836 2.522639 8 H 2.634306 2.445998 3.705017 2.138068 3.073470 9 C 3.542129 3.829012 4.419463 2.528673 2.873666 10 H 3.918728 4.448402 4.629509 2.751800 2.668436 11 H 3.440359 3.624144 4.250412 2.741120 3.185546 12 C 4.832192 4.917164 5.793935 3.864014 4.265464 13 H 5.020885 4.870795 6.044022 4.265418 4.876160 14 C 5.935971 6.128260 6.851800 4.832364 5.021160 15 H 6.128384 6.495129 6.945939 4.917446 4.871195 16 H 6.851897 6.945903 7.807954 5.794224 6.044434 6 7 8 9 10 6 C 0.000000 7 H 1.085550 0.000000 8 H 1.084748 1.752650 0.000000 9 C 1.552856 2.156524 2.169607 0.000000 10 H 2.169638 2.495969 3.058847 1.084761 0.000000 11 H 2.156479 3.040798 2.495901 1.085541 1.752664 12 C 2.528684 2.741273 2.751718 1.508879 2.138096 13 H 2.873757 3.185898 2.668441 2.199038 3.073456 14 C 3.542280 3.440755 3.918779 2.505233 2.634286 15 H 3.829221 3.624602 4.448513 2.763474 2.445975 16 H 4.419770 4.251085 4.629723 3.486335 3.704978 11 12 13 14 15 11 H 0.000000 12 C 2.138720 0.000000 13 H 2.522307 1.076945 0.000000 14 C 3.225365 1.316154 2.072648 0.000000 15 H 3.546806 2.092564 3.042290 1.074666 0.000000 16 H 4.127358 2.091886 2.416228 1.073365 1.824717 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 2.956226 -0.219049 0.146636 2 1 0 2.974792 -1.293515 0.153760 3 1 0 3.872757 0.274396 0.408581 4 6 0 1.870273 0.454192 -0.169157 5 1 0 1.890386 1.530921 -0.164919 6 6 0 0.543896 -0.169509 -0.527681 7 1 0 0.209935 0.198181 -1.492923 8 1 0 0.649335 -1.246479 -0.603166 9 6 0 -0.543867 0.169630 0.527364 10 1 0 -0.649345 1.246608 0.602858 11 1 0 -0.209856 -0.198066 1.492577 12 6 0 -1.870188 -0.454210 0.169018 13 1 0 -1.890198 -1.530962 0.165223 14 6 0 -2.956308 0.218953 -0.146347 15 1 0 -2.975003 1.293433 -0.153395 16 1 0 -3.872994 -0.274555 -0.407596 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037054 1.3638853 1.3466679 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 213.0951568207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Y3C Physical\lkb_anti2attempt_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000266 -0.000003 0.000006 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535275 A.U. after 8 cycles NFock= 8 Conv=0.27D-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 -0.000007663 -0.000025361 -0.000013032 2 1 0.000006978 0.000010270 0.000004891 3 1 0.000013069 0.000009602 0.000005058 4 6 -0.000039742 -0.000030401 0.000003918 5 1 0.000018574 0.000008778 -0.000009100 6 6 0.000025303 0.000029706 0.000007388 7 1 0.000004903 0.000007640 0.000002102 8 1 0.000008819 -0.000001603 0.000008017 9 6 -0.000018607 0.000001476 -0.000007401 10 1 -0.000003717 -0.000001650 0.000001300 11 1 -0.000015310 -0.000005039 -0.000003402 12 6 -0.000004432 0.000004936 -0.000002142 13 1 0.000007889 -0.000003598 -0.000011610 14 6 -0.000007893 0.000003854 0.000008801 15 1 0.000004583 -0.000002611 0.000009454 16 1 0.000007246 -0.000005999 -0.000004242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039742 RMS 0.000012501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025518 RMS 0.000008499 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.02D-08 DEPred=-1.40D-07 R= 6.46D-01 Trust test= 6.46D-01 RLast= 3.57D-03 DXMaxT set to 7.79D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00243 0.01263 0.01815 Eigenvalues --- 0.02591 0.02684 0.02689 0.03703 0.04118 Eigenvalues --- 0.04353 0.05257 0.05393 0.09128 0.09731 Eigenvalues --- 0.12087 0.12944 0.14849 0.15525 0.15987 Eigenvalues --- 0.16005 0.16022 0.17528 0.19370 0.20853 Eigenvalues --- 0.22264 0.22868 0.28025 0.29863 0.33685 Eigenvalues --- 0.36926 0.37192 0.37209 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37299 0.37471 0.38133 Eigenvalues --- 0.54087 0.65014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.35792851D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.65756 0.26394 0.07466 0.00384 Iteration 1 RMS(Cart)= 0.00023834 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00000 0.00000 0.00001 0.00001 2.03080 R2 2.02838 0.00000 0.00001 -0.00001 0.00000 2.02838 R3 2.48718 -0.00001 -0.00001 -0.00001 -0.00002 2.48716 R4 2.03509 0.00001 0.00002 0.00000 0.00002 2.03511 R5 2.85143 -0.00002 -0.00005 -0.00001 -0.00006 2.85138 R6 2.05139 0.00000 0.00004 -0.00003 0.00001 2.05140 R7 2.04988 0.00001 0.00001 0.00001 0.00003 2.04990 R8 2.93447 0.00003 -0.00004 0.00012 0.00008 2.93455 R9 2.04990 0.00000 0.00001 -0.00001 0.00000 2.04990 R10 2.05138 0.00001 0.00000 0.00003 0.00003 2.05141 R11 2.85137 0.00001 0.00000 0.00003 0.00003 2.85139 R12 2.03513 -0.00001 -0.00003 0.00001 -0.00001 2.03512 R13 2.48717 -0.00001 -0.00001 0.00000 -0.00001 2.48716 R14 2.03082 -0.00001 0.00000 -0.00002 -0.00002 2.03080 R15 2.02837 0.00001 0.00000 0.00002 0.00002 2.02839 A1 2.03003 -0.00001 -0.00004 0.00000 -0.00004 2.02999 A2 2.12619 0.00001 0.00003 0.00000 0.00003 2.12622 A3 2.12696 0.00000 0.00002 -0.00001 0.00001 2.12697 A4 2.08871 0.00001 -0.00002 0.00007 0.00005 2.08876 A5 2.17834 -0.00001 0.00005 -0.00007 -0.00001 2.17833 A6 2.01598 0.00000 -0.00002 0.00000 -0.00003 2.01595 A7 1.91951 0.00000 -0.00005 -0.00004 -0.00009 1.91943 A8 1.91928 0.00001 0.00004 0.00001 0.00005 1.91932 A9 1.94340 -0.00002 0.00005 -0.00008 -0.00003 1.94338 A10 1.88001 -0.00001 -0.00006 0.00003 -0.00003 1.87998 A11 1.89088 0.00001 0.00001 0.00005 0.00005 1.89094 A12 1.90943 0.00001 0.00000 0.00004 0.00005 1.90948 A13 1.90946 0.00001 0.00006 -0.00007 -0.00001 1.90945 A14 1.89083 0.00001 0.00009 0.00000 0.00009 1.89092 A15 1.94345 -0.00002 -0.00007 0.00001 -0.00006 1.94339 A16 1.88003 -0.00001 -0.00001 -0.00004 -0.00005 1.87998 A17 1.91935 0.00000 -0.00004 0.00003 -0.00001 1.91933 A18 1.91940 0.00000 -0.00003 0.00008 0.00005 1.91945 A19 2.01589 0.00001 0.00007 -0.00003 0.00004 2.01593 A20 2.17830 0.00001 0.00003 0.00000 0.00003 2.17833 A21 2.08885 -0.00002 -0.00010 0.00003 -0.00007 2.08878 A22 2.12622 0.00000 0.00003 -0.00004 -0.00001 2.12621 A23 2.12695 0.00001 0.00000 0.00004 0.00004 2.12699 A24 2.03001 0.00000 -0.00003 0.00001 -0.00003 2.02998 D1 3.14143 0.00002 0.00027 0.00025 0.00051 -3.14124 D2 0.01926 0.00000 -0.00027 0.00016 -0.00010 0.01916 D3 -0.00317 -0.00001 0.00003 0.00001 0.00004 -0.00314 D4 -3.12535 -0.00002 -0.00051 -0.00007 -0.00058 -3.12593 D5 -2.18608 0.00001 0.00071 -0.00041 0.00030 -2.18578 D6 -0.11850 0.00001 0.00063 -0.00039 0.00024 -0.11826 D7 2.00089 0.00001 0.00070 -0.00039 0.00031 2.00120 D8 0.97421 -0.00001 0.00020 -0.00049 -0.00029 0.97392 D9 3.04178 -0.00001 0.00012 -0.00047 -0.00035 3.04143 D10 -1.12201 -0.00001 0.00019 -0.00047 -0.00028 -1.12229 D11 1.01649 0.00000 0.00007 -0.00022 -0.00014 1.01635 D12 -1.02854 0.00000 0.00000 -0.00013 -0.00013 -1.02866 D13 -3.14144 0.00000 0.00002 -0.00023 -0.00021 3.14154 D14 -1.09655 0.00000 0.00010 -0.00015 -0.00005 -1.09661 D15 -3.14158 0.00000 0.00003 -0.00006 -0.00004 3.14157 D16 1.02870 0.00000 0.00005 -0.00016 -0.00012 1.02859 D17 -3.14157 0.00000 0.00016 -0.00023 -0.00007 3.14154 D18 1.09658 0.00000 0.00009 -0.00014 -0.00006 1.09653 D19 -1.01632 0.00000 0.00011 -0.00024 -0.00014 -1.01645 D20 1.12232 0.00000 -0.00005 0.00003 -0.00003 1.12229 D21 -2.00130 0.00000 0.00007 -0.00001 0.00007 -2.00123 D22 -3.04136 0.00000 -0.00005 -0.00004 -0.00009 -3.04145 D23 0.11821 0.00000 0.00008 -0.00007 0.00001 0.11822 D24 -0.97379 0.00000 -0.00010 -0.00003 -0.00013 -0.97392 D25 2.18578 0.00000 0.00002 -0.00006 -0.00004 2.18574 D26 -0.01904 0.00000 -0.00009 0.00012 0.00003 -0.01901 D27 3.12603 0.00000 -0.00011 0.00001 -0.00010 3.12593 D28 3.14123 0.00000 0.00004 0.00009 0.00013 3.14135 D29 0.00312 0.00000 0.00002 -0.00003 -0.00001 0.00311 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000829 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-2.575154D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3162 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0847 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0855 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3162 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3124 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8216 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8658 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6745 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.81 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.507 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9799 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9666 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3488 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7168 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3397 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4023 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.404 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3367 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3514 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7178 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9705 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9736 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5019 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8077 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6825 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8233 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8654 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3111 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -180.0093 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.1034 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1818 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.0692 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.2532 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.7898 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6425 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.8179 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.2814 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.2864 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2408 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.9307 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0089 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8277 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0007 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.9404 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0012 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8297 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2307 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.3039 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6658 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2573 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7729 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.7941 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.2361 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0912 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1082 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9791 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.054143 2.333834 1.800985 2 1 0 -0.870706 2.008229 2.808560 3 1 0 -1.628969 3.233354 1.688859 4 6 0 -0.596189 1.667865 0.762219 5 1 0 -0.800808 2.025461 -0.232780 6 6 0 0.199773 0.388451 0.841989 7 1 0 1.135193 0.499304 0.302433 8 1 0 0.439612 0.165281 1.876084 9 6 0 -0.581922 -0.803047 0.225023 10 1 0 -0.821760 -0.579913 -0.809092 11 1 0 -1.517326 -0.913848 0.764600 12 6 0 0.213883 -2.082509 0.304957 13 1 0 0.418058 -2.440155 1.300050 14 6 0 0.671487 -2.748783 -0.733762 15 1 0 0.488010 -2.423313 -1.741389 16 1 0 1.245704 -3.648674 -0.621575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074650 0.000000 3 H 1.073374 1.824725 0.000000 4 C 1.316158 2.092538 2.091902 0.000000 5 H 2.072553 3.042192 2.416103 1.076926 0.000000 6 C 2.505294 2.763514 3.486396 1.508913 2.199113 7 H 3.225577 3.546993 4.127686 2.138836 2.522639 8 H 2.634306 2.445998 3.705017 2.138068 3.073470 9 C 3.542129 3.829012 4.419463 2.528673 2.873666 10 H 3.918728 4.448402 4.629509 2.751800 2.668436 11 H 3.440359 3.624144 4.250412 2.741120 3.185546 12 C 4.832192 4.917164 5.793935 3.864014 4.265464 13 H 5.020885 4.870795 6.044022 4.265418 4.876160 14 C 5.935971 6.128260 6.851800 4.832364 5.021160 15 H 6.128384 6.495129 6.945939 4.917446 4.871195 16 H 6.851897 6.945903 7.807954 5.794224 6.044434 6 7 8 9 10 6 C 0.000000 7 H 1.085550 0.000000 8 H 1.084748 1.752650 0.000000 9 C 1.552856 2.156524 2.169607 0.000000 10 H 2.169638 2.495969 3.058847 1.084761 0.000000 11 H 2.156479 3.040798 2.495901 1.085541 1.752664 12 C 2.528684 2.741273 2.751718 1.508879 2.138096 13 H 2.873757 3.185898 2.668441 2.199038 3.073456 14 C 3.542280 3.440755 3.918779 2.505233 2.634286 15 H 3.829221 3.624602 4.448513 2.763474 2.445975 16 H 4.419770 4.251085 4.629723 3.486335 3.704978 11 12 13 14 15 11 H 0.000000 12 C 2.138720 0.000000 13 H 2.522307 1.076945 0.000000 14 C 3.225365 1.316154 2.072648 0.000000 15 H 3.546806 2.092564 3.042290 1.074666 0.000000 16 H 4.127358 2.091886 2.416228 1.073365 1.824717 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 2.956226 -0.219049 0.146636 2 1 0 2.974792 -1.293515 0.153760 3 1 0 3.872757 0.274396 0.408581 4 6 0 1.870273 0.454192 -0.169157 5 1 0 1.890386 1.530921 -0.164919 6 6 0 0.543896 -0.169509 -0.527681 7 1 0 0.209935 0.198181 -1.492923 8 1 0 0.649335 -1.246479 -0.603166 9 6 0 -0.543867 0.169630 0.527364 10 1 0 -0.649345 1.246608 0.602858 11 1 0 -0.209856 -0.198066 1.492577 12 6 0 -1.870188 -0.454210 0.169018 13 1 0 -1.890198 -1.530962 0.165223 14 6 0 -2.956308 0.218953 -0.146347 15 1 0 -2.975003 1.293433 -0.153395 16 1 0 -3.872994 -0.274555 -0.407596 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9037054 1.3638853 1.3466679 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16817 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56626 -0.56537 -0.52795 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18369 0.19660 0.28202 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34213 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37827 0.39229 0.43786 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60382 0.60432 0.85537 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94063 0.98692 0.99996 1.01561 1.01845 Alpha virt. eigenvalues -- 1.09457 1.10509 1.11892 1.12369 1.12456 Alpha virt. eigenvalues -- 1.19320 1.21506 1.27301 1.30310 1.33137 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39496 1.39598 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62117 1.66278 1.72139 Alpha virt. eigenvalues -- 1.76261 1.81103 1.98568 2.16365 2.22785 Alpha virt. eigenvalues -- 2.52944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195567 0.399800 0.396012 0.544563 -0.040991 -0.080085 2 H 0.399800 0.469530 -0.021665 -0.054806 0.002310 -0.001949 3 H 0.396012 -0.021665 0.466141 -0.051141 -0.002115 0.002627 4 C 0.544563 -0.054806 -0.051141 5.268817 0.398239 0.273855 5 H -0.040991 0.002310 -0.002115 0.398239 0.459318 -0.040146 6 C -0.080085 -0.001949 0.002627 0.273855 -0.040146 5.462928 7 H 0.000952 0.000057 -0.000059 -0.045497 -0.000553 0.382646 8 H 0.001783 0.002263 0.000055 -0.049634 0.002211 0.391651 9 C 0.000759 0.000056 -0.000070 -0.082165 -0.000137 0.234591 10 H 0.000182 0.000003 0.000000 -0.000106 0.001404 -0.043504 11 H 0.000920 0.000062 -0.000010 0.000962 0.000209 -0.049144 12 C -0.000055 -0.000001 0.000001 0.004458 -0.000032 -0.082159 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000762 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.000952 0.001783 0.000759 0.000182 0.000920 -0.000055 2 H 0.000057 0.002263 0.000056 0.000003 0.000062 -0.000001 3 H -0.000059 0.000055 -0.000070 0.000000 -0.000010 0.000001 4 C -0.045497 -0.049634 -0.082165 -0.000106 0.000962 0.004458 5 H -0.000553 0.002211 -0.000137 0.001404 0.000209 -0.000032 6 C 0.382646 0.391651 0.234591 -0.043504 -0.049144 -0.082159 7 H 0.500986 -0.022575 -0.049134 -0.001046 0.003369 0.000961 8 H -0.022575 0.499285 -0.043508 0.002814 -0.001046 -0.000105 9 C -0.049134 -0.043508 5.462971 0.391655 0.382650 0.273836 10 H -0.001046 0.002814 0.391655 0.499271 -0.022571 -0.049628 11 H 0.003369 -0.001046 0.382650 -0.022571 0.500995 -0.045513 12 C 0.000961 -0.000105 0.273836 -0.049628 -0.045513 5.268828 13 H 0.000209 0.001403 -0.040156 0.002211 -0.000553 0.398237 14 C 0.000918 0.000182 -0.080097 0.001784 0.000950 0.544573 15 H 0.000062 0.000003 -0.001950 0.002262 0.000058 -0.054803 16 H -0.000010 0.000000 0.002628 0.000055 -0.000059 -0.051143 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000762 0.000056 -0.000070 7 H 0.000209 0.000918 0.000062 -0.000010 8 H 0.001403 0.000182 0.000003 0.000000 9 C -0.040156 -0.080097 -0.001950 0.002628 10 H 0.002211 0.001784 0.002262 0.000055 11 H -0.000553 0.000950 0.000058 -0.000059 12 C 0.398237 0.544573 -0.054803 -0.051143 13 H 0.459301 -0.040970 0.002309 -0.002115 14 C -0.040970 5.195545 0.399802 0.396010 15 H 0.002309 0.399802 0.469523 -0.021666 16 H -0.002115 0.396010 -0.021666 0.466146 Mulliken charges: 1 1 C -0.419407 2 H 0.204341 3 H 0.210224 4 C -0.207457 5 H 0.220283 6 C -0.451922 7 H 0.228713 8 H 0.215216 9 C -0.451928 10 H 0.215213 11 H 0.228722 12 C -0.207453 13 H 0.220292 14 C -0.419405 15 H 0.204345 16 H 0.210224 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004842 4 C 0.012826 6 C -0.007992 9 C -0.007994 12 C 0.012838 14 C -0.004836 Electronic spatial extent (au): = 910.2513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0000 Z= 0.0008 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9002 YY= -36.1944 ZZ= -42.0930 XY= -0.0381 XZ= 1.6297 YZ= -0.2369 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1623 YY= 2.8681 ZZ= -3.0305 XY= -0.0381 XZ= 1.6297 YZ= -0.2369 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0106 YYY= -0.0002 ZZZ= 0.0002 XYY= -0.0007 XXY= 0.0007 XXZ= 0.0120 XZZ= 0.0025 YZZ= 0.0001 YYZ= 0.0016 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1377 YYYY= -93.2272 ZZZZ= -87.8334 XXXY= 3.8928 XXXZ= 36.2545 YYYX= -1.7145 YYYZ= -0.1206 ZZZX= 1.0283 ZZZY= -1.3289 XXYY= -183.2012 XXZZ= -217.8831 YYZZ= -33.4082 XXYZ= 1.2473 YYXZ= 0.6203 ZZXY= -0.2031 N-N= 2.130951568207D+02 E-N=-9.643652457268D+02 KE= 2.312828864483D+02 1|1| IMPERIAL COLLEGE-CHWS-112|FOpt|RHF|3-21G|C6H10|LKB10|21-Oct-2013| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.054 1427022,2.3338343237,1.8009854376|H,-0.8707064574,2.0082294168,2.80855 95915|H,-1.6289689881,3.2333535712,1.6888594771|C,-0.5961887841,1.6678 645689,0.7622194718|H,-0.8008075925,2.0254614776,-0.23278015|C,0.19977 33877,0.3884507072,0.8419894056|H,1.1351928905,0.4993043299,0.30243298 11|H,0.4396120062,0.165281099,1.8760837777|C,-0.5819219271,-0.80304724 94,0.2250231497|H,-0.8217595213,-0.5799126294,-0.8090923705|H,-1.51732 57281,-0.9138477747,0.7645999159|C,0.2138826084,-2.0825090318,0.304956 7903|H,0.4180582189,-2.4401554851,1.3000502444|C,0.6714874444,-2.74878 33896,-0.7337618967|H,0.4880096573,-2.4233126395,-1.7413887134|H,1.245 7039176,-3.6486736948,-0.6215752622||Version=EM64W-G09RevD.01|State=1- A|HF=-231.6925353|RMSD=2.746e-009|RMSF=1.250e-005|Dipole=-0.0002676,-0 .0002096,-0.0000087|Quadrupole=-1.4197194,-0.5446159,1.9643353,-1.6896 979,-0.0694671,-0.611155|PG=C01 [X(C6H10)]||@ ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN 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 Mon Oct 21 16:06:14 2013.