Entering Link 1 = C:\G09W\l1.exe PID= 2376. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Feb-2010 ****************************************** %mem=250MB %chk=C:\Documents and Settings\cas07\My Documents\Mod3Physical\anti_15hexadiene. chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.53198 0.87366 -0.19469 C -0.39061 1.87814 0.05002 C -2.88378 1.60934 -0.13999 C 0.96119 1.14246 -0.00468 C 2.00672 1.5904 0.73206 C -3.99497 0.955 0.27675 H -3.93306 -0.0728 0.56778 H -4.93421 1.46615 0.31475 H -2.94569 2.63714 -0.43102 H -1.50775 0.11547 0.55994 H -1.41 0.42276 -1.15735 H -0.41484 2.63633 -0.70461 H -0.51259 2.32904 1.01268 H 1.07493 0.27762 -0.62438 H 2.94596 1.07924 0.69406 H 1.89298 2.45523 1.35176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,10) 1.07 estimate D2E/DX2 ! ! R4 R(1,11) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.54 estimate D2E/DX2 ! ! R6 R(2,12) 1.07 estimate D2E/DX2 ! ! R7 R(2,13) 1.07 estimate D2E/DX2 ! ! R8 R(3,6) 1.3552 estimate D2E/DX2 ! ! R9 R(3,9) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.3552 estimate D2E/DX2 ! ! R11 R(4,14) 1.07 estimate D2E/DX2 ! ! R12 R(5,15) 1.07 estimate D2E/DX2 ! ! R13 R(5,16) 1.07 estimate D2E/DX2 ! ! R14 R(6,7) 1.07 estimate D2E/DX2 ! ! R15 R(6,8) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,10) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,11) 109.4712 estimate D2E/DX2 ! ! A6 A(10,1,11) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.4712 estimate D2E/DX2 ! ! A10 A(4,2,12) 109.4712 estimate D2E/DX2 ! ! A11 A(4,2,13) 109.4712 estimate D2E/DX2 ! ! A12 A(12,2,13) 109.4712 estimate D2E/DX2 ! ! A13 A(1,3,6) 120.0 estimate D2E/DX2 ! ! A14 A(1,3,9) 120.0 estimate D2E/DX2 ! ! A15 A(6,3,9) 120.0 estimate D2E/DX2 ! ! A16 A(2,4,5) 120.0 estimate D2E/DX2 ! ! A17 A(2,4,14) 120.0 estimate D2E/DX2 ! ! A18 A(5,4,14) 120.0 estimate D2E/DX2 ! ! A19 A(4,5,15) 120.0 estimate D2E/DX2 ! ! A20 A(4,5,16) 120.0 estimate D2E/DX2 ! ! A21 A(15,5,16) 120.0 estimate D2E/DX2 ! ! A22 A(3,6,7) 120.0 estimate D2E/DX2 ! ! A23 A(3,6,8) 120.0 estimate D2E/DX2 ! ! A24 A(7,6,8) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,12) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,13) 60.0 estimate D2E/DX2 ! ! D4 D(10,1,2,4) 60.0 estimate D2E/DX2 ! ! D5 D(10,1,2,12) 180.0 estimate D2E/DX2 ! ! D6 D(10,1,2,13) -60.0 estimate D2E/DX2 ! ! D7 D(11,1,2,4) -60.0 estimate D2E/DX2 ! ! D8 D(11,1,2,12) 60.0 estimate D2E/DX2 ! ! D9 D(11,1,2,13) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,3,6) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,3,9) 30.0 estimate D2E/DX2 ! ! D12 D(10,1,3,6) -30.0 estimate D2E/DX2 ! ! D13 D(10,1,3,9) 150.0 estimate D2E/DX2 ! ! D14 D(11,1,3,6) 90.0 estimate D2E/DX2 ! ! D15 D(11,1,3,9) -90.0 estimate D2E/DX2 ! ! D16 D(1,2,4,5) -150.0 estimate D2E/DX2 ! ! D17 D(1,2,4,14) 30.0 estimate D2E/DX2 ! ! D18 D(12,2,4,5) 90.0 estimate D2E/DX2 ! ! D19 D(12,2,4,14) -90.0 estimate D2E/DX2 ! ! D20 D(13,2,4,5) -30.0 estimate D2E/DX2 ! ! D21 D(13,2,4,14) 150.0 estimate D2E/DX2 ! ! D22 D(1,3,6,7) 0.0002 estimate D2E/DX2 ! ! D23 D(1,3,6,8) -179.9998 estimate D2E/DX2 ! ! D24 D(9,3,6,7) -179.9998 estimate D2E/DX2 ! ! D25 D(9,3,6,8) 0.0002 estimate D2E/DX2 ! ! D26 D(2,4,5,15) 179.9999 estimate D2E/DX2 ! ! D27 D(2,4,5,16) -0.0001 estimate D2E/DX2 ! ! D28 D(14,4,5,15) -0.0001 estimate D2E/DX2 ! ! D29 D(14,4,5,16) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.531980 0.873655 -0.194691 2 6 0 -0.390611 1.878142 0.050019 3 6 0 -2.883784 1.609342 -0.139991 4 6 0 0.961192 1.142455 -0.004681 5 6 0 2.006720 1.590397 0.732060 6 6 0 -3.994967 0.954997 0.276747 7 1 0 -3.933063 -0.072801 0.567779 8 1 0 -4.934208 1.466155 0.314749 9 1 0 -2.945688 2.637140 -0.431021 10 1 0 -1.507749 0.115468 0.559938 11 1 0 -1.410001 0.422760 -1.157351 12 1 0 -0.414843 2.636329 -0.704610 13 1 0 -0.512591 2.329037 1.012679 14 1 0 1.074934 0.277623 -0.624381 15 1 0 2.945960 1.079237 0.694055 16 1 0 1.892978 2.455229 1.351759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 1.540000 2.514809 0.000000 4 C 2.514809 1.540000 3.875582 0.000000 5 C 3.727598 2.509019 4.967682 1.355200 0.000000 6 C 2.509019 3.727598 1.355200 4.967682 6.052379 7 H 2.691159 4.077158 2.105120 5.075263 6.170433 8 H 3.490808 4.569911 2.105120 5.912915 6.954572 9 H 2.272510 2.708485 1.070000 4.204707 5.193724 10 H 1.070000 2.148263 2.148263 2.732978 3.815302 11 H 1.070000 2.148263 2.148263 2.732978 4.075197 12 H 2.148263 1.070000 2.732978 2.148263 3.003658 13 H 2.148263 1.070000 2.732978 2.148263 2.640315 14 H 2.708485 2.272510 4.204707 1.070000 2.105120 15 H 4.569910 3.490808 5.912914 2.105120 1.070000 16 H 4.077159 2.691159 5.075264 2.105120 1.070000 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 9 H 2.105120 3.052261 2.425200 0.000000 10 H 2.640315 2.432624 3.691219 3.067328 0.000000 11 H 3.003658 3.096369 3.959266 2.790944 1.747303 12 H 4.075197 4.619116 4.778395 2.545589 3.024610 13 H 3.815302 4.203141 4.558769 2.845902 2.468846 14 H 5.193724 5.159853 6.197126 4.665845 2.845902 15 H 6.954571 6.975966 7.898774 6.197126 4.558767 16 H 6.170434 6.399088 6.975968 5.159853 4.203143 11 12 13 14 15 11 H 0.000000 12 H 2.468846 0.000000 13 H 3.024610 1.747303 0.000000 14 H 2.545589 2.790944 3.067328 0.000000 15 H 4.778395 3.959267 3.691218 2.425200 0.000000 16 H 4.619116 3.096367 2.432624 3.052261 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 0.609191 -0.470942 0.204111 2 6 0 -0.609191 0.470942 0.204111 3 6 0 1.903335 0.363799 0.204111 4 6 0 -1.903335 -0.363798 0.204111 5 6 0 -3.023687 0.123050 -0.382708 6 6 0 3.023687 -0.123051 -0.382708 7 1 0 3.009084 -1.087425 -0.846033 8 1 0 3.922866 0.456930 -0.382706 9 1 0 1.917937 1.328173 0.667434 10 1 0 0.582871 -1.088146 -0.669540 11 1 0 0.582871 -1.088145 1.077763 12 1 0 -0.582871 1.088146 1.077761 13 1 0 -0.582871 1.088145 -0.669541 14 1 0 -1.917937 -1.328172 0.667435 15 1 0 -3.922865 -0.456932 -0.382709 16 1 0 -3.009085 1.087425 -0.846031 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999511 1.3136140 1.2848888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.0228522416 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.680423483 A.U. after 11 cycles Convg = 0.7294D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995 Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573 Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742 Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459 Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904 Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29461 0.30255 Alpha virt. eigenvalues -- 0.30795 0.31699 0.35652 0.35941 0.37417 Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298 Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466 Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619 Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028 Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056 Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493 Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550 Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834 Alpha virt. eigenvalues -- 2.57586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451894 0.235495 0.277474 -0.079922 0.002988 -0.085221 2 C 0.235495 5.451894 -0.079922 0.277474 -0.085221 0.002988 3 C 0.277474 -0.079922 5.279350 0.004623 -0.000070 0.540279 4 C -0.079922 0.277474 0.004623 5.279350 0.540279 -0.000070 5 C 0.002988 -0.085221 -0.000070 0.540279 5.213507 0.000000 6 C -0.085221 0.002988 0.540279 -0.000070 0.000000 5.213507 7 H -0.001515 0.000022 -0.054058 0.000000 0.000000 0.400240 8 H 0.002660 -0.000073 -0.051098 0.000000 0.000000 0.393695 9 H -0.032732 -0.002079 0.398170 0.000011 -0.000001 -0.038747 10 H 0.390348 -0.043420 -0.044267 0.000213 0.000156 -0.000123 11 H 0.385055 -0.047788 -0.046700 -0.000954 0.000064 -0.001315 12 H -0.047788 0.385055 -0.000954 -0.046700 -0.001315 0.000064 13 H -0.043420 0.390349 0.000213 -0.044267 -0.000123 0.000156 14 H -0.002079 -0.032732 0.000011 0.398170 -0.038747 -0.000001 15 H -0.000073 0.002660 0.000000 -0.051098 0.393695 0.000000 16 H 0.000022 -0.001515 0.000000 -0.054058 0.400240 0.000000 7 8 9 10 11 12 1 C -0.001515 0.002660 -0.032732 0.390348 0.385055 -0.047788 2 C 0.000022 -0.000073 -0.002079 -0.043420 -0.047788 0.385055 3 C -0.054058 -0.051098 0.398170 -0.044267 -0.046700 -0.000954 4 C 0.000000 0.000000 0.000011 0.000213 -0.000954 -0.046700 5 C 0.000000 0.000000 -0.000001 0.000156 0.000064 -0.001315 6 C 0.400240 0.393695 -0.038747 -0.000123 -0.001315 0.000064 7 H 0.462601 -0.018942 0.001977 0.001594 0.000265 0.000001 8 H -0.018942 0.465166 -0.001298 0.000062 -0.000060 0.000001 9 H 0.001977 -0.001298 0.446715 0.001708 0.001077 0.001798 10 H 0.001594 0.000062 0.001708 0.482023 -0.022764 0.003161 11 H 0.000265 -0.000060 0.001077 -0.022764 0.500974 -0.001736 12 H 0.000001 0.000001 0.001798 0.003161 -0.001736 0.500974 13 H 0.000007 -0.000003 0.000480 -0.001327 0.003161 -0.022764 14 H 0.000000 0.000000 0.000002 0.000480 0.001798 0.001077 15 H 0.000000 0.000000 0.000000 -0.000003 0.000001 -0.000060 16 H 0.000000 0.000000 0.000000 0.000007 0.000001 0.000265 13 14 15 16 1 C -0.043420 -0.002079 -0.000073 0.000022 2 C 0.390349 -0.032732 0.002660 -0.001515 3 C 0.000213 0.000011 0.000000 0.000000 4 C -0.044267 0.398170 -0.051098 -0.054058 5 C -0.000123 -0.038747 0.393695 0.400240 6 C 0.000156 -0.000001 0.000000 0.000000 7 H 0.000007 0.000000 0.000000 0.000000 8 H -0.000003 0.000000 0.000000 0.000000 9 H 0.000480 0.000002 0.000000 0.000000 10 H -0.001327 0.000480 -0.000003 0.000007 11 H 0.003161 0.001798 0.000001 0.000001 12 H -0.022764 0.001077 -0.000060 0.000265 13 H 0.482023 0.001708 0.000062 0.001594 14 H 0.001708 0.446715 -0.001298 0.001977 15 H 0.000062 -0.001298 0.465166 -0.018942 16 H 0.001594 0.001977 -0.018942 0.462601 Mulliken atomic charges: 1 1 C -0.453186 2 C -0.453186 3 C -0.223050 4 C -0.223050 5 C -0.425453 6 C -0.425453 7 H 0.207809 8 H 0.209889 9 H 0.222919 10 H 0.232151 11 H 0.228921 12 H 0.228921 13 H 0.232151 14 H 0.222919 15 H 0.209889 16 H 0.207809 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007886 2 C 0.007886 3 C -0.000132 4 C -0.000132 5 C -0.007755 6 C -0.007755 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 941.9853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5340 YY= -37.1809 ZZ= -40.8261 XY= 0.7803 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3537 YY= 1.9994 ZZ= -1.6458 XY= 0.7803 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4851 XYY= 0.0000 XXY= 0.0000 XXZ= -6.7504 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.5815 XYZ= 6.0354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.4795 YYYY= -105.2096 ZZZZ= -82.5186 XXXY= 23.1748 XXXZ= 0.0001 YYYX= 0.7668 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -196.3023 XXZZ= -218.3433 YYZZ= -28.2538 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.3463 N-N= 2.110228522416D+02 E-N=-9.601092194150D+02 KE= 2.311245366917D+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 -0.014948814 0.034017344 0.002204405 2 6 0.015282252 -0.032969156 -0.008061580 3 6 -0.033518624 -0.047372456 0.018728716 4 6 0.030317267 0.037308184 0.037515008 5 6 -0.036911849 -0.024436307 -0.031686570 6 6 0.039684315 0.033152183 -0.017021859 7 1 -0.004451764 -0.001879966 0.002034946 8 1 -0.004332255 -0.003576071 0.001529352 9 1 0.003538707 0.002514642 -0.002571355 10 1 -0.000599289 -0.007799360 0.004787835 11 1 0.001897735 -0.005313881 -0.009746952 12 1 -0.000918655 0.008391967 -0.007454735 13 1 -0.000084402 0.005649978 0.007223760 14 1 -0.003184377 -0.001400666 -0.003654479 15 1 0.004066663 0.002741050 0.003137624 16 1 0.004163089 0.000972515 0.003035884 ------------------------------------------------------------------- Cartesian Forces: Max 0.047372456 RMS 0.018669688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042847565 RMS 0.009129284 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. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 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 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52241025D-02 EMin= 2.36824057D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859774 RMS(Int)= 0.00198803 Iteration 2 RMS(Cart)= 0.00257176 RMS(Int)= 0.00009905 Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R2 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R3 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R4 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R5 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R6 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R7 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R8 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R9 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R10 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R11 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R12 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R13 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R14 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A2 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A3 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A4 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A5 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A6 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A7 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A8 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A9 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A10 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A11 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A12 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A13 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A14 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A15 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A16 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A17 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A18 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A19 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A20 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A21 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A22 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A23 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 3.14159 -0.00047 0.00000 -0.00706 -0.00700 3.13459 D2 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D3 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D4 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D5 -3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D6 -1.04720 -0.00226 0.00000 -0.02998 -0.03004 -1.07724 D7 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D8 1.04720 0.00262 0.00000 0.03112 0.03114 1.07833 D9 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D10 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D11 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D12 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D13 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D14 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D15 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D16 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D17 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D18 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D19 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D20 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D21 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D22 0.00000 0.00054 0.00000 0.01344 0.01347 0.01348 D23 -3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177 D24 -3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 D25 0.00000 0.00027 0.00000 0.00582 0.00580 0.00580 D26 3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177 D27 0.00000 0.00054 0.00000 0.01345 0.01348 0.01348 D28 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 D29 3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 Item Value Threshold Converged? Maximum Force 0.042848 0.000450 NO RMS Force 0.009129 0.000300 NO Maximum Displacement 0.155547 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187806D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.545104 0.879451 -0.195396 2 6 0 -0.377378 1.872691 0.048801 3 6 0 -2.910085 1.556198 -0.146980 4 6 0 0.987052 1.194210 0.010071 5 6 0 2.014971 1.575860 0.734734 6 6 0 -4.003747 0.967872 0.283357 7 1 0 -3.981180 -0.042977 0.642142 8 1 0 -4.946472 1.480111 0.291557 9 1 0 -2.958890 2.571842 -0.492675 10 1 0 -1.516746 0.105823 0.560726 11 1 0 -1.414790 0.414680 -1.167478 12 1 0 -0.409130 2.647315 -0.710729 13 1 0 -0.503926 2.337636 1.017736 14 1 0 1.093549 0.359935 -0.657810 15 1 0 2.960973 1.073921 0.668964 16 1 0 1.933202 2.400595 1.416040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552335 0.000000 3 C 1.524304 2.559904 0.000000 4 C 2.559903 1.524304 3.917062 0.000000 5 C 3.744899 2.506381 5.003398 1.314311 0.000000 6 C 2.506381 3.744899 1.314311 5.003397 6.066165 7 H 2.736203 4.124224 2.080220 5.158824 6.211524 8 H 3.488154 4.592350 2.084460 5.947073 6.976193 9 H 2.225163 2.728775 1.073974 4.209641 5.218985 10 H 1.082139 2.163804 2.132095 2.785105 3.829401 11 H 1.085328 2.163643 2.140184 2.786239 4.090233 12 H 2.163643 1.085328 2.786239 2.140185 3.018881 13 H 2.163804 1.082139 2.785105 2.132095 2.646741 14 H 2.728775 2.225163 4.209641 1.073974 2.065592 15 H 4.592349 3.488154 5.947073 2.084460 1.072934 16 H 4.124224 2.736203 5.158825 2.080220 1.072870 6 7 8 9 10 6 C 0.000000 7 H 1.072870 0.000000 8 H 1.072934 1.836980 0.000000 9 H 2.065592 3.028227 2.399454 0.000000 10 H 2.646741 2.470264 3.704611 3.044779 0.000000 11 H 3.018881 3.173410 3.966952 2.737325 1.758544 12 H 4.090233 4.671988 4.791077 2.560180 3.050015 13 H 3.829401 4.230801 4.582455 2.891892 2.493121 14 H 5.218985 5.254054 6.215943 4.619747 2.891892 15 H 6.976193 7.031477 7.926860 6.215943 4.582455 16 H 6.211524 6.445919 7.031477 5.254054 4.230801 11 12 13 14 15 11 H 0.000000 12 H 2.490910 0.000000 13 H 3.050015 1.758544 0.000000 14 H 2.560180 2.737326 3.044779 0.000000 15 H 4.791077 3.966953 3.704611 2.399454 0.000000 16 H 4.671988 3.173411 2.470264 3.028227 1.836980 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 0.623218 -0.462639 0.206762 2 6 0 -0.623218 0.462639 0.206762 3 6 0 1.932579 0.317780 0.201834 4 6 0 -1.932579 -0.317780 0.201834 5 6 0 -3.031428 0.100163 -0.385759 6 6 0 3.031428 -0.100163 -0.385759 7 1 0 3.052853 -1.033227 -0.914893 8 1 0 3.934434 0.478552 -0.356471 9 1 0 1.936043 1.259863 0.717479 10 1 0 0.595454 -1.095147 -0.670841 11 1 0 0.591910 -1.095810 1.087700 12 1 0 -0.591910 1.095811 1.087699 13 1 0 -0.595454 1.095147 -0.670841 14 1 0 -1.936043 -1.259862 0.717480 15 1 0 -3.934433 -0.478553 -0.356471 16 1 0 -3.052853 1.033227 -0.914893 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799332 1.2947869 1.2732418 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.3483117151 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688587659 A.U. after 11 cycles Convg = 0.4364D-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 -0.002227966 0.006516623 0.001806118 2 6 0.002143631 -0.006781736 -0.000324656 3 6 0.006294380 -0.001799915 0.000282894 4 6 -0.006321504 0.001714673 0.000193648 5 6 -0.000823344 -0.001509666 -0.000089896 6 6 0.000798365 0.001431170 0.000528649 7 1 -0.002878032 -0.001038419 0.001158235 8 1 -0.001033341 -0.001861805 0.000488849 9 1 0.001352303 0.001426156 -0.002261550 10 1 0.001326231 -0.002756042 -0.000890034 11 1 0.000970123 -0.000702916 -0.000633828 12 1 -0.000908151 0.000897615 -0.000454331 13 1 -0.001274295 0.002919345 -0.000022494 14 1 -0.001067103 -0.000529550 -0.002749189 15 1 0.000936488 0.001557323 0.001212776 16 1 0.002712216 0.000517144 0.001754807 ------------------------------------------------------------------- Cartesian Forces: Max 0.006781736 RMS 0.002354370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004871728 RMS 0.001852890 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= -8.16D-03 DEPred=-8.19D-03 R= 9.97D-01 SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2455D-01 Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01244 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994 Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215 Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000 Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053 Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416 Eigenvalues --- 0.53930 0.607711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.57020270D-03 EMin= 2.34630939D-03 Quartic linear search produced a step of 0.05576. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.909 Iteration 1 RMS(Cart)= 0.11164221 RMS(Int)= 0.00628319 Iteration 2 RMS(Cart)= 0.00827880 RMS(Int)= 0.00003638 Iteration 3 RMS(Cart)= 0.00002896 RMS(Int)= 0.00002814 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93349 -0.00431 0.00130 -0.01364 -0.01234 2.92115 R2 2.88052 -0.00487 -0.00165 -0.01666 -0.01831 2.86221 R3 2.04495 0.00138 0.00128 0.00402 0.00530 2.05025 R4 2.05097 0.00099 0.00162 0.00316 0.00477 2.05575 R5 2.88052 -0.00487 -0.00165 -0.01666 -0.01831 2.86221 R6 2.05097 0.00099 0.00162 0.00316 0.00477 2.05575 R7 2.04495 0.00138 0.00128 0.00402 0.00530 2.05025 R8 2.48369 0.00396 -0.00431 0.00502 0.00072 2.48440 R9 2.02952 0.00202 0.00042 0.00525 0.00567 2.03519 R10 2.48369 0.00396 -0.00431 0.00502 0.00072 2.48440 R11 2.02952 0.00202 0.00042 0.00525 0.00567 2.03519 R12 2.02755 0.00002 0.00031 0.00019 0.00050 2.02805 R13 2.02743 0.00131 0.00030 0.00342 0.00372 2.03115 R14 2.02743 0.00131 0.00030 0.00342 0.00372 2.03115 R15 2.02755 0.00002 0.00031 0.00019 0.00050 2.02805 A1 1.96551 -0.00321 0.00306 -0.01049 -0.00744 1.95807 A2 1.90476 0.00041 -0.00033 0.00227 0.00194 1.90670 A3 1.90136 0.00075 -0.00052 -0.00246 -0.00300 1.89836 A4 1.89512 0.00230 -0.00086 0.01986 0.01898 1.91410 A5 1.90296 0.00105 -0.00043 0.00286 0.00239 1.90535 A6 1.89287 -0.00128 -0.00099 -0.01228 -0.01331 1.87955 A7 1.96551 -0.00321 0.00306 -0.01049 -0.00744 1.95807 A8 1.90135 0.00075 -0.00052 -0.00246 -0.00300 1.89836 A9 1.90476 0.00041 -0.00033 0.00227 0.00194 1.90670 A10 1.90296 0.00105 -0.00043 0.00286 0.00239 1.90535 A11 1.89512 0.00230 -0.00086 0.01986 0.01898 1.91410 A12 1.89287 -0.00128 -0.00099 -0.01228 -0.01331 1.87955 A13 2.16133 0.00231 0.00373 0.01122 0.01492 2.17625 A14 2.03793 -0.00293 -0.00315 -0.01636 -0.01954 2.01839 A15 2.08392 0.00061 -0.00058 0.00510 0.00448 2.08840 A16 2.16133 0.00231 0.00373 0.01122 0.01492 2.17625 A17 2.03793 -0.00293 -0.00315 -0.01636 -0.01954 2.01839 A18 2.08392 0.00061 -0.00058 0.00510 0.00448 2.08840 A19 2.11756 0.00089 0.00129 0.00563 0.00692 2.12448 A20 2.11034 0.00259 0.00089 0.01536 0.01625 2.12659 A21 2.05527 -0.00348 -0.00218 -0.02097 -0.02316 2.03212 A22 2.11034 0.00259 0.00089 0.01536 0.01625 2.12659 A23 2.11756 0.00089 0.00129 0.00563 0.00692 2.12448 A24 2.05527 -0.00348 -0.00218 -0.02097 -0.02316 2.03212 D1 3.13459 0.00093 -0.00039 0.02506 0.02465 -3.12395 D2 -1.03513 0.00070 0.00067 0.02013 0.02080 -1.01433 D3 1.02867 -0.00017 -0.00103 0.00522 0.00418 1.03286 D4 1.02867 -0.00017 -0.00103 0.00522 0.00418 1.03286 D5 -3.14105 -0.00040 0.00003 0.00029 0.00033 -3.14072 D6 -1.07724 -0.00127 -0.00168 -0.01462 -0.01629 -1.09353 D7 -1.03513 0.00070 0.00067 0.02013 0.02080 -1.01433 D8 1.07833 0.00046 0.00174 0.01520 0.01695 1.09528 D9 -3.14105 -0.00040 0.00003 0.00029 0.00033 -3.14072 D10 -2.57448 0.00054 0.00243 0.13039 0.13285 -2.44163 D11 0.57104 0.00076 0.00265 0.14436 0.14697 0.71800 D12 -0.46305 0.00058 0.00338 0.14017 0.14357 -0.31948 D13 2.68247 0.00080 0.00360 0.15414 0.15769 2.84016 D14 1.59616 0.00095 0.00141 0.13836 0.13982 1.73598 D15 -1.54151 0.00117 0.00163 0.15233 0.15394 -1.38757 D16 -2.57448 0.00054 0.00243 0.13039 0.13285 -2.44163 D17 0.57104 0.00076 0.00265 0.14436 0.14696 0.71800 D18 1.59616 0.00095 0.00141 0.13836 0.13982 1.73598 D19 -1.54151 0.00117 0.00163 0.15233 0.15394 -1.38757 D20 -0.46305 0.00058 0.00338 0.14017 0.14357 -0.31948 D21 2.68247 0.00080 0.00360 0.15414 0.15769 2.84016 D22 0.01348 0.00028 0.00075 0.01227 0.01307 0.02655 D23 -3.13177 0.00043 0.00055 0.01710 0.01770 -3.11407 D24 -3.13214 0.00005 0.00053 -0.00210 -0.00162 -3.13376 D25 0.00580 0.00019 0.00032 0.00274 0.00301 0.00881 D26 -3.13177 0.00043 0.00055 0.01710 0.01770 -3.11407 D27 0.01348 0.00028 0.00075 0.01227 0.01307 0.02655 D28 0.00580 0.00019 0.00032 0.00274 0.00301 0.00881 D29 -3.13214 0.00005 0.00053 -0.00209 -0.00162 -3.13376 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.407795 0.001800 NO RMS Displacement 0.111974 0.001200 NO Predicted change in Energy=-1.677426D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528407 0.871520 -0.220693 2 6 0 -0.391345 1.889204 0.026133 3 6 0 -2.895268 1.523484 -0.194422 4 6 0 0.976900 1.241592 -0.024461 5 6 0 1.970213 1.526770 0.788197 6 6 0 -3.966113 0.994563 0.355070 7 1 0 -3.935349 0.045114 0.857938 8 1 0 -4.918522 1.488251 0.324381 9 1 0 -2.964651 2.480581 -0.683327 10 1 0 -1.480867 0.092427 0.532871 11 1 0 -1.374598 0.403243 -1.190479 12 1 0 -0.446765 2.666787 -0.732629 13 1 0 -0.536781 2.360539 0.992464 14 1 0 1.118442 0.511344 -0.803293 15 1 0 2.929749 1.055489 0.693664 16 1 0 1.865662 2.244256 1.581645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545804 0.000000 3 C 1.514614 2.540084 0.000000 4 C 2.540084 1.514614 3.886134 0.000000 5 C 3.699669 2.507799 4.963714 1.314689 0.000000 6 C 2.507799 3.699669 1.314689 4.963714 5.975852 7 H 2.764012 4.080751 2.091604 5.132288 6.088992 8 H 3.488602 4.554673 2.089008 5.910883 6.904439 9 H 2.205879 2.734037 1.076976 4.183900 5.237176 10 H 1.084944 2.161538 2.139487 2.769805 3.745995 11 H 1.087854 2.157547 2.135300 2.755354 4.045396 12 H 2.157547 1.087854 2.755354 2.135300 3.074790 13 H 2.161538 1.084944 2.769805 2.139487 2.649889 14 H 2.734037 2.205879 4.183900 1.076976 2.071097 15 H 4.554673 3.488602 5.910883 2.089008 1.073197 16 H 4.080751 2.764012 5.132288 2.091604 1.074838 6 7 8 9 10 6 C 0.000000 7 H 1.074838 0.000000 8 H 1.073197 1.825912 0.000000 9 H 2.071097 3.041258 2.412013 0.000000 10 H 2.649889 2.476366 3.716081 3.063336 0.000000 11 H 3.074790 3.298745 4.003928 2.664733 1.754376 12 H 4.045397 4.644706 4.743714 2.525242 3.049293 13 H 3.745996 4.114554 4.517397 2.952497 2.499371 14 H 5.237176 5.340212 6.218596 4.534747 2.952496 15 H 6.904439 6.940995 7.868863 6.218596 4.517397 16 H 6.088992 6.245936 6.940995 5.340213 4.114554 11 12 13 14 15 11 H 0.000000 12 H 2.488802 0.000000 13 H 3.049293 1.754376 0.000000 14 H 2.525242 2.664733 3.063336 0.000000 15 H 4.743714 4.003928 3.716081 2.412013 0.000000 16 H 4.644705 3.298745 2.476366 3.041258 1.825912 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 -0.606664 -0.478891 -0.230637 2 6 0 0.606664 0.478892 -0.230637 3 6 0 -1.924574 0.267443 -0.243011 4 6 0 1.924574 -0.267443 -0.243011 5 6 0 2.986895 0.078479 0.449967 6 6 0 -2.986895 -0.078479 0.449967 7 1 0 -2.982151 -0.927203 1.109452 8 1 0 -3.906033 0.471865 0.386262 9 1 0 -1.966336 1.128940 -0.887957 10 1 0 -0.557390 -1.118495 0.644339 11 1 0 -0.549094 -1.116704 -1.110016 12 1 0 0.549094 1.116705 -1.110015 13 1 0 0.557390 1.118494 0.644340 14 1 0 1.966336 -1.128939 -0.887958 15 1 0 3.906033 -0.471865 0.386262 16 1 0 2.982151 0.927202 1.109454 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5990692 1.3133708 1.3068817 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9817643673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690520063 A.U. after 13 cycles Convg = 0.2419D-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 -0.001382090 -0.000074232 0.001606960 2 6 0.001195268 -0.000513076 0.001675141 3 6 0.002860111 -0.000249903 -0.001594480 4 6 -0.002671800 0.000841908 -0.001713974 5 6 0.000827678 -0.000414823 0.001635350 6 6 -0.001010486 -0.000159879 0.001576333 7 1 -0.000260905 0.000126583 -0.000108889 8 1 -0.000139395 0.000003776 0.000411339 9 1 -0.000164137 -0.000403516 -0.000952689 10 1 0.000037867 -0.000462255 -0.001116682 11 1 0.000164051 0.000420413 0.000041110 12 1 -0.000159270 -0.000405389 -0.000125063 13 1 0.000076066 0.000820436 -0.000884983 14 1 0.000259937 0.000704676 -0.000730266 15 1 0.000093364 -0.000148485 0.000397346 16 1 0.000273741 -0.000086233 -0.000116551 ------------------------------------------------------------------- Cartesian Forces: Max 0.002860111 RMS 0.000954463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001946260 RMS 0.000584164 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.93D-03 DEPred=-1.68D-03 R= 1.15D+00 SS= 1.41D+00 RLast= 5.14D-01 DXNew= 8.4853D-01 1.5420D+00 Trust test= 1.15D+00 RLast= 5.14D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.00237 0.00237 0.01259 0.01316 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04003 Eigenvalues --- 0.04020 0.05332 0.05345 0.09117 0.09254 Eigenvalues --- 0.12683 0.12714 0.15859 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16432 0.21015 0.21974 Eigenvalues --- 0.22000 0.23524 0.27413 0.28519 0.30575 Eigenvalues --- 0.37140 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37324 0.37868 Eigenvalues --- 0.53930 0.599311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.33574248D-03 EMin= 1.25866316D-03 Quartic linear search produced a step of 1.00208. Iteration 1 RMS(Cart)= 0.15702446 RMS(Int)= 0.04136942 Iteration 2 RMS(Cart)= 0.07606326 RMS(Int)= 0.00271319 Iteration 3 RMS(Cart)= 0.00414918 RMS(Int)= 0.00004032 Iteration 4 RMS(Cart)= 0.00000938 RMS(Int)= 0.00004006 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92115 0.00047 -0.01237 0.01116 -0.00121 2.91994 R2 2.86221 -0.00147 -0.01835 0.00122 -0.01713 2.84508 R3 2.05025 -0.00044 0.00531 -0.00424 0.00107 2.05132 R4 2.05575 -0.00019 0.00478 -0.00256 0.00223 2.05797 R5 2.86221 -0.00147 -0.01835 0.00122 -0.01713 2.84508 R6 2.05575 -0.00019 0.00478 -0.00256 0.00223 2.05797 R7 2.05025 -0.00044 0.00531 -0.00424 0.00107 2.05132 R8 2.48440 0.00195 0.00072 0.00245 0.00317 2.48757 R9 2.03519 0.00008 0.00568 -0.00272 0.00296 2.03815 R10 2.48440 0.00195 0.00072 0.00245 0.00317 2.48757 R11 2.03519 0.00008 0.00568 -0.00272 0.00296 2.03815 R12 2.02805 0.00011 0.00050 0.00044 0.00094 2.02899 R13 2.03115 -0.00017 0.00373 -0.00278 0.00095 2.03210 R14 2.03115 -0.00017 0.00373 -0.00278 0.00095 2.03210 R15 2.02805 0.00011 0.00050 0.00044 0.00094 2.02899 A1 1.95807 -0.00079 -0.00746 0.00145 -0.00603 1.95204 A2 1.90670 0.00013 0.00194 0.00048 0.00241 1.90911 A3 1.89836 0.00039 -0.00300 0.00372 0.00070 1.89906 A4 1.91410 0.00056 0.01902 -0.00413 0.01488 1.92898 A5 1.90535 0.00006 0.00239 -0.00369 -0.00133 1.90402 A6 1.87955 -0.00033 -0.01334 0.00229 -0.01107 1.86849 A7 1.95807 -0.00079 -0.00746 0.00145 -0.00603 1.95204 A8 1.89836 0.00039 -0.00300 0.00372 0.00070 1.89906 A9 1.90670 0.00013 0.00194 0.00048 0.00241 1.90911 A10 1.90535 0.00006 0.00239 -0.00369 -0.00133 1.90402 A11 1.91410 0.00056 0.01902 -0.00413 0.01488 1.92898 A12 1.87955 -0.00033 -0.01334 0.00229 -0.01107 1.86849 A13 2.17625 0.00041 0.01495 -0.00308 0.01174 2.18799 A14 2.01839 -0.00029 -0.01958 0.00731 -0.01240 2.00599 A15 2.08840 -0.00012 0.00449 -0.00359 0.00077 2.08917 A16 2.17625 0.00041 0.01495 -0.00308 0.01174 2.18799 A17 2.01839 -0.00029 -0.01958 0.00731 -0.01240 2.00599 A18 2.08840 -0.00012 0.00449 -0.00359 0.00077 2.08917 A19 2.12448 0.00019 0.00693 -0.00128 0.00564 2.13012 A20 2.12659 0.00015 0.01628 -0.00769 0.00857 2.13515 A21 2.03212 -0.00034 -0.02321 0.00898 -0.01424 2.01788 A22 2.12659 0.00015 0.01628 -0.00769 0.00857 2.13515 A23 2.12448 0.00019 0.00693 -0.00128 0.00564 2.13012 A24 2.03212 -0.00034 -0.02321 0.00898 -0.01424 2.01788 D1 -3.12395 0.00033 0.02470 0.00566 0.03034 -3.09360 D2 -1.01433 0.00017 0.02084 0.00448 0.02531 -0.98902 D3 1.03286 0.00006 0.00419 0.00961 0.01379 1.04665 D4 1.03286 0.00006 0.00419 0.00961 0.01379 1.04665 D5 -3.14072 -0.00011 0.00033 0.00842 0.00876 -3.13195 D6 -1.09353 -0.00021 -0.01632 0.01355 -0.00276 -1.09629 D7 -1.01433 0.00017 0.02084 0.00448 0.02531 -0.98902 D8 1.09528 0.00000 0.01698 0.00329 0.02028 1.11556 D9 -3.14072 -0.00011 0.00033 0.00842 0.00876 -3.13195 D10 -2.44163 0.00085 0.13313 0.16609 0.29921 -2.14242 D11 0.71800 0.00060 0.14727 0.12519 0.27246 0.99047 D12 -0.31948 0.00087 0.14387 0.16478 0.30865 -0.01083 D13 2.84016 0.00062 0.15801 0.12389 0.28190 3.12206 D14 1.73598 0.00083 0.14011 0.16299 0.30310 2.03908 D15 -1.38757 0.00058 0.15426 0.12209 0.27635 -1.11122 D16 -2.44163 0.00085 0.13313 0.16609 0.29921 -2.14242 D17 0.71800 0.00060 0.14727 0.12519 0.27246 0.99047 D18 1.73598 0.00083 0.14011 0.16299 0.30310 2.03908 D19 -1.38757 0.00058 0.15426 0.12209 0.27635 -1.11122 D20 -0.31948 0.00087 0.14387 0.16478 0.30865 -0.01083 D21 2.84016 0.00062 0.15801 0.12389 0.28190 3.12206 D22 0.02655 -0.00021 0.01310 -0.02947 -0.01638 0.01017 D23 -3.11407 -0.00041 0.01774 -0.04491 -0.02717 -3.14124 D24 -3.13376 0.00005 -0.00163 0.01306 0.01143 -3.12233 D25 0.00881 -0.00015 0.00302 -0.00238 0.00064 0.00945 D26 -3.11407 -0.00041 0.01774 -0.04491 -0.02717 -3.14124 D27 0.02655 -0.00021 0.01310 -0.02948 -0.01638 0.01017 D28 0.00881 -0.00015 0.00302 -0.00238 0.00064 0.00945 D29 -3.13376 0.00005 -0.00162 0.01305 0.01143 -3.12233 Item Value Threshold Converged? Maximum Force 0.001946 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.700450 0.001800 NO RMS Displacement 0.227179 0.001200 NO Predicted change in Energy=-2.042401D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.495158 0.852043 -0.284195 2 6 0 -0.417786 1.930082 -0.029966 3 6 0 -2.882258 1.437333 -0.292529 4 6 0 0.973065 1.356584 -0.087534 5 6 0 1.863050 1.417815 0.880452 6 6 0 -3.871910 1.062778 0.490488 7 1 0 -3.760037 0.288809 1.228600 8 1 0 -4.842919 1.518066 0.438792 9 1 0 -3.036648 2.230907 -1.006435 10 1 0 -1.413929 0.076404 0.470871 11 1 0 -1.301091 0.381959 -1.247185 12 1 0 -0.513995 2.707804 -0.786197 13 1 0 -0.596798 2.398320 0.932865 14 1 0 1.220607 0.855853 -1.010165 15 1 0 2.842625 0.989456 0.781662 16 1 0 1.655483 1.890951 1.823538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545164 0.000000 3 C 1.505549 2.526928 0.000000 4 C 2.526928 1.505549 3.861613 0.000000 5 C 3.599176 2.508683 4.888171 1.316366 0.000000 6 C 2.508683 3.599175 1.316366 4.888171 5.759157 7 H 2.781268 3.930446 2.098437 5.027385 5.745865 8 H 3.489097 4.468925 2.094168 5.841983 6.721245 9 H 2.190682 2.811126 1.078544 4.205546 5.313051 10 H 1.085513 2.163160 2.142638 2.765577 3.564510 11 H 1.089032 2.158364 2.127268 2.732484 3.951155 12 H 2.158364 1.089032 2.732484 2.127268 3.176811 13 H 2.163160 1.085513 2.765577 2.142638 2.648583 14 H 2.811126 2.190682 4.205546 1.078544 2.074360 15 H 4.468925 3.489097 5.841983 2.094168 1.073694 16 H 3.930446 2.781268 5.027385 2.098437 1.075338 6 7 8 9 10 6 C 0.000000 7 H 1.075338 0.000000 8 H 1.073694 1.818655 0.000000 9 H 2.074360 3.048019 2.420627 0.000000 10 H 2.648583 2.474569 3.719865 3.075311 0.000000 11 H 3.176812 3.490645 4.083846 2.547298 1.748660 12 H 3.951155 4.521916 4.653563 2.576764 3.051944 13 H 3.564510 3.813604 4.364458 3.121183 2.504483 14 H 5.313051 5.490029 6.269318 4.473814 3.121183 15 H 6.721245 6.654758 7.711327 6.269318 4.364459 16 H 5.745865 5.678791 6.654757 5.490029 3.813604 11 12 13 14 15 11 H 0.000000 12 H 2.498316 0.000000 13 H 3.051944 1.748660 0.000000 14 H 2.576765 2.547298 3.075311 0.000000 15 H 4.653564 4.083846 3.719865 2.420627 0.000000 16 H 4.521916 3.490644 2.474569 3.048019 1.818655 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 0.573595 -0.285609 -0.517563 2 6 0 -0.573595 -0.285609 0.517564 3 6 0 1.925400 -0.319136 0.144386 4 6 0 -1.925400 -0.319136 -0.144386 5 6 0 -2.879460 0.571667 0.026082 6 6 0 2.879460 0.571667 -0.026083 7 1 0 2.759983 1.426957 -0.666830 8 1 0 3.826393 0.495109 0.474193 9 1 0 2.084607 -1.151705 0.811274 10 1 0 0.483617 0.588351 -1.155086 11 1 0 0.468724 -1.160243 -1.157883 12 1 0 -0.468725 -1.160242 1.157884 13 1 0 -0.483617 0.588352 1.155086 14 1 0 -2.084608 -1.151706 -0.811273 15 1 0 -3.826393 0.495108 -0.474193 16 1 0 -2.759983 1.426957 0.666829 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3217830 1.3830385 1.3537095 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9164761919 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692258085 A.U. after 13 cycles Convg = 0.2989D-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 0.000199965 -0.005268038 -0.000242000 2 6 -0.000275757 0.005029755 0.001573615 3 6 -0.001737154 0.001896453 -0.000472702 4 6 0.001815590 -0.001649887 -0.000905076 5 6 0.000079644 -0.000853993 0.001553368 6 6 -0.000266758 0.000265756 0.001734035 7 1 0.001111102 -0.000314990 -0.001230764 8 1 0.000461168 0.000629891 -0.000750056 9 1 -0.000893480 -0.001117228 0.000211173 10 1 -0.000437358 0.001214893 -0.000099137 11 1 0.000279266 0.000951643 0.000464763 12 1 -0.000309911 -0.001047940 0.000073416 13 1 0.000469428 -0.001114083 -0.000464272 14 1 0.000842678 0.000957525 0.000681263 15 1 -0.000363410 -0.000322580 -0.000967417 16 1 -0.000975012 0.000742823 -0.001160209 ------------------------------------------------------------------- Cartesian Forces: Max 0.005268038 RMS 0.001396803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002173148 RMS 0.000794242 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.74D-03 DEPred=-2.04D-03 R= 8.51D-01 SS= 1.41D+00 RLast= 1.01D+00 DXNew= 1.4270D+00 3.0321D+00 Trust test= 8.51D-01 RLast= 1.01D+00 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00171 0.00237 0.00238 0.01266 0.01344 Eigenvalues --- 0.02681 0.02682 0.02724 0.02763 0.04006 Eigenvalues --- 0.04074 0.05333 0.05423 0.09075 0.09253 Eigenvalues --- 0.12694 0.12702 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16958 0.21496 0.21940 Eigenvalues --- 0.22000 0.23459 0.27629 0.28519 0.30831 Eigenvalues --- 0.37179 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37298 0.37919 Eigenvalues --- 0.53930 0.606581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.07175916D-04. DIIS coeffs: 1.24876 -0.24876 Iteration 1 RMS(Cart)= 0.10444204 RMS(Int)= 0.00545138 Iteration 2 RMS(Cart)= 0.00747300 RMS(Int)= 0.00004057 Iteration 3 RMS(Cart)= 0.00002342 RMS(Int)= 0.00003734 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003734 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91994 0.00217 -0.00030 0.00640 0.00610 2.92604 R2 2.84508 0.00175 -0.00426 0.00723 0.00297 2.84804 R3 2.05132 -0.00097 0.00027 -0.00256 -0.00229 2.04903 R4 2.05797 -0.00077 0.00055 -0.00236 -0.00180 2.05617 R5 2.84508 0.00175 -0.00426 0.00723 0.00297 2.84804 R6 2.05797 -0.00077 0.00055 -0.00236 -0.00180 2.05617 R7 2.05132 -0.00097 0.00027 -0.00256 -0.00229 2.04903 R8 2.48757 -0.00129 0.00079 -0.00217 -0.00139 2.48619 R9 2.03815 -0.00083 0.00074 -0.00215 -0.00141 2.03674 R10 2.48757 -0.00129 0.00079 -0.00217 -0.00139 2.48619 R11 2.03815 -0.00083 0.00074 -0.00215 -0.00141 2.03674 R12 2.02899 -0.00011 0.00023 -0.00055 -0.00031 2.02867 R13 2.03210 -0.00050 0.00024 -0.00106 -0.00083 2.03127 R14 2.03210 -0.00050 0.00024 -0.00106 -0.00083 2.03127 R15 2.02899 -0.00011 0.00023 -0.00055 -0.00031 2.02867 A1 1.95204 -0.00031 -0.00150 -0.00532 -0.00684 1.94521 A2 1.90911 -0.00011 0.00060 -0.00510 -0.00453 1.90459 A3 1.89906 -0.00019 0.00017 -0.00090 -0.00071 1.89834 A4 1.92898 -0.00018 0.00370 -0.00422 -0.00057 1.92841 A5 1.90402 0.00041 -0.00033 0.00734 0.00700 1.91102 A6 1.86849 0.00041 -0.00275 0.00894 0.00618 1.87467 A7 1.95204 -0.00031 -0.00150 -0.00532 -0.00684 1.94521 A8 1.89906 -0.00019 0.00017 -0.00090 -0.00071 1.89834 A9 1.90911 -0.00011 0.00060 -0.00510 -0.00453 1.90459 A10 1.90402 0.00041 -0.00033 0.00734 0.00700 1.91102 A11 1.92898 -0.00018 0.00370 -0.00422 -0.00057 1.92841 A12 1.86849 0.00041 -0.00275 0.00894 0.00618 1.87467 A13 2.18799 -0.00150 0.00292 -0.00830 -0.00542 2.18257 A14 2.00599 0.00158 -0.00308 0.00940 0.00628 2.01227 A15 2.08917 -0.00007 0.00019 -0.00097 -0.00082 2.08835 A16 2.18799 -0.00150 0.00292 -0.00830 -0.00542 2.18257 A17 2.00599 0.00158 -0.00308 0.00940 0.00628 2.01227 A18 2.08917 -0.00007 0.00019 -0.00097 -0.00082 2.08835 A19 2.13012 -0.00048 0.00140 -0.00351 -0.00222 2.12790 A20 2.13515 -0.00121 0.00213 -0.00741 -0.00539 2.12976 A21 2.01788 0.00170 -0.00354 0.01117 0.00752 2.02539 A22 2.13515 -0.00121 0.00213 -0.00741 -0.00539 2.12976 A23 2.13012 -0.00048 0.00140 -0.00351 -0.00222 2.12790 A24 2.01788 0.00170 -0.00354 0.01117 0.00752 2.02539 D1 -3.09360 -0.00042 0.00755 0.00849 0.01605 -3.07755 D2 -0.98902 -0.00023 0.00630 0.01369 0.02000 -0.96902 D3 1.04665 0.00009 0.00343 0.02105 0.02447 1.07112 D4 1.04665 0.00009 0.00343 0.02105 0.02447 1.07112 D5 -3.13195 0.00028 0.00218 0.02625 0.02842 -3.10353 D6 -1.09629 0.00060 -0.00069 0.03360 0.03289 -1.06339 D7 -0.98902 -0.00023 0.00630 0.01369 0.02000 -0.96902 D8 1.11556 -0.00004 0.00505 0.01889 0.02395 1.13951 D9 -3.13195 0.00028 0.00218 0.02625 0.02842 -3.10353 D10 -2.14242 0.00031 0.07443 0.06146 0.13587 -2.00655 D11 0.99047 0.00037 0.06778 0.07810 0.14588 1.13635 D12 -0.01083 -0.00017 0.07678 0.04824 0.12501 0.11418 D13 3.12206 -0.00011 0.07013 0.06488 0.13502 -3.02611 D14 2.03908 0.00047 0.07540 0.06107 0.13647 2.17555 D15 -1.11122 0.00053 0.06875 0.07771 0.14648 -0.96474 D16 -2.14242 0.00031 0.07443 0.06146 0.13587 -2.00655 D17 0.99047 0.00037 0.06778 0.07810 0.14588 1.13635 D18 2.03908 0.00047 0.07540 0.06107 0.13647 2.17555 D19 -1.11122 0.00053 0.06875 0.07771 0.14648 -0.96474 D20 -0.01083 -0.00017 0.07678 0.04824 0.12501 0.11418 D21 3.12206 -0.00011 0.07013 0.06488 0.13502 -3.02611 D22 0.01017 -0.00059 -0.00407 -0.01849 -0.02259 -0.01242 D23 -3.14124 -0.00001 -0.00676 0.01214 0.00536 -3.13588 D24 -3.12233 -0.00067 0.00284 -0.03590 -0.03303 3.12782 D25 0.00945 -0.00008 0.00016 -0.00527 -0.00509 0.00436 D26 -3.14124 -0.00001 -0.00676 0.01214 0.00536 -3.13588 D27 0.01017 -0.00059 -0.00407 -0.01849 -0.02259 -0.01242 D28 0.00945 -0.00008 0.00016 -0.00527 -0.00509 0.00436 D29 -3.12233 -0.00067 0.00284 -0.03590 -0.03303 3.12782 Item Value Threshold Converged? Maximum Force 0.002173 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.348904 0.001800 NO RMS Displacement 0.104050 0.001200 NO Predicted change in Energy=-3.162529D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.479712 0.839169 -0.303043 2 6 0 -0.431316 1.948980 -0.044779 3 6 0 -2.879148 1.398046 -0.328386 4 6 0 0.973144 1.405898 -0.107709 5 6 0 1.809860 1.355366 0.906314 6 6 0 -3.823126 1.111377 0.542026 7 1 0 -3.660573 0.426444 1.354340 8 1 0 -4.806790 1.535753 0.472930 9 1 0 -3.087837 2.080725 -1.135877 10 1 0 -1.388526 0.078770 0.464542 11 1 0 -1.260421 0.365824 -1.257909 12 1 0 -0.553550 2.727448 -0.795085 13 1 0 -0.621299 2.398790 0.923356 14 1 0 1.282754 1.040485 -1.073245 15 1 0 2.803315 0.961771 0.803388 16 1 0 1.545523 1.720319 1.882196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548391 0.000000 3 C 1.507119 2.525043 0.000000 4 C 2.525043 1.507119 3.858616 0.000000 5 C 3.542639 2.505959 4.849031 1.315633 0.000000 6 C 2.505959 3.542639 1.315633 4.849032 5.650024 7 H 2.770092 3.834546 2.094326 4.956637 5.566800 8 H 3.486662 4.425330 2.092098 5.810477 6.633281 9 H 2.195710 2.874884 1.077795 4.243123 5.355757 10 H 1.084301 2.161792 2.142704 2.768796 3.471964 11 H 1.088078 2.159972 2.133020 2.719104 3.884544 12 H 2.159972 1.088078 2.719104 2.133020 3.219173 13 H 2.161792 1.084301 2.768796 2.142704 2.645668 14 H 2.874884 2.195710 4.243123 1.077795 2.072594 15 H 4.425330 3.486662 5.810477 2.092098 1.073529 16 H 3.834546 2.770092 4.956637 2.094326 1.074900 6 7 8 9 10 6 C 0.000000 7 H 1.074900 0.000000 8 H 1.073529 1.822433 0.000000 9 H 2.072594 3.043986 2.416620 0.000000 10 H 2.645668 2.464714 3.715831 3.075195 0.000000 11 H 3.219173 3.547992 4.115978 2.509029 1.750899 12 H 3.884544 4.423600 4.595438 2.637613 3.049482 13 H 3.471965 3.648709 4.297214 3.228842 2.486290 14 H 5.355757 5.541362 6.302260 4.493115 3.228842 15 H 6.633281 6.509376 7.638871 6.302260 4.297213 16 H 5.566800 5.390379 6.509376 5.541361 3.648708 11 12 13 14 15 11 H 0.000000 12 H 2.508214 0.000000 13 H 3.049482 1.750899 0.000000 14 H 2.637613 2.509029 3.075195 0.000000 15 H 4.595438 4.115978 3.715831 2.416620 0.000000 16 H 4.423600 3.547992 2.464714 3.043986 1.822433 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 -0.556210 -0.301374 0.538525 2 6 0 0.556210 -0.301374 -0.538525 3 6 0 -1.927421 -0.346282 -0.085312 4 6 0 1.927421 -0.346282 0.085312 5 6 0 2.825004 0.612403 0.006833 6 6 0 -2.825004 0.612403 -0.006834 7 1 0 -2.641456 1.522127 0.535497 8 1 0 -3.790719 0.524888 -0.467485 9 1 0 -2.156749 -1.248289 -0.628851 10 1 0 -0.450146 0.581654 1.158783 11 1 0 -0.421141 -1.168860 1.181282 12 1 0 0.421141 -1.168862 -1.181281 13 1 0 0.450146 0.581653 -1.158784 14 1 0 2.156749 -1.248289 0.628852 15 1 0 3.790718 0.524889 0.467485 16 1 0 2.641455 1.522126 -0.535498 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5331238 1.4205629 1.3764805 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3587210643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692524029 A.U. after 13 cycles Convg = 0.2227D-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 -0.000056609 -0.002234948 -0.000154615 2 6 0.000029292 0.002149059 0.000634738 3 6 -0.001010921 -0.000285445 -0.001960051 4 6 0.001214486 0.000925388 -0.001616670 5 6 0.000912029 0.000863364 0.000855392 6 6 -0.000983401 -0.001087744 0.000398351 7 1 0.000621260 0.000315295 -0.000094874 8 1 0.000348535 0.000695669 0.000093901 9 1 0.000042159 0.000276836 0.000834392 10 1 -0.000194871 0.000591800 0.000077895 11 1 -0.000255301 0.000472027 0.000495395 12 1 0.000208506 -0.000619103 0.000326551 13 1 0.000196734 -0.000585954 -0.000110565 14 1 -0.000128184 -0.000547284 0.000677205 15 1 -0.000342992 -0.000678222 -0.000191311 16 1 -0.000600721 -0.000250739 -0.000265735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002234948 RMS 0.000792859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001960530 RMS 0.000473526 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.66D-04 DEPred=-3.16D-04 R= 8.41D-01 SS= 1.41D+00 RLast= 4.87D-01 DXNew= 2.4000D+00 1.4602D+00 Trust test= 8.41D-01 RLast= 4.87D-01 DXMaxT set to 1.46D+00 Eigenvalues --- 0.00186 0.00237 0.00238 0.01261 0.01504 Eigenvalues --- 0.02674 0.02681 0.02682 0.03331 0.04055 Eigenvalues --- 0.04065 0.05316 0.05358 0.08990 0.09162 Eigenvalues --- 0.12633 0.12641 0.15487 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16099 0.20707 0.21945 Eigenvalues --- 0.22000 0.23374 0.27417 0.28519 0.30105 Eigenvalues --- 0.36890 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37256 0.37627 Eigenvalues --- 0.53930 0.604641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.50712159D-05. DIIS coeffs: 0.85714 0.15168 -0.00882 Iteration 1 RMS(Cart)= 0.01459543 RMS(Int)= 0.00013539 Iteration 2 RMS(Cart)= 0.00020431 RMS(Int)= 0.00003798 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003798 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92604 0.00196 -0.00088 0.00631 0.00543 2.93147 R2 2.84804 0.00089 -0.00057 0.00438 0.00380 2.85185 R3 2.04903 -0.00038 0.00034 -0.00146 -0.00113 2.04790 R4 2.05617 -0.00069 0.00028 -0.00234 -0.00206 2.05411 R5 2.84804 0.00089 -0.00057 0.00438 0.00380 2.85185 R6 2.05617 -0.00069 0.00028 -0.00234 -0.00206 2.05411 R7 2.04903 -0.00038 0.00034 -0.00146 -0.00113 2.04790 R8 2.48619 0.00029 0.00023 0.00069 0.00092 2.48710 R9 2.03674 -0.00046 0.00023 -0.00138 -0.00115 2.03558 R10 2.48619 0.00029 0.00023 0.00069 0.00092 2.48710 R11 2.03674 -0.00046 0.00023 -0.00138 -0.00115 2.03558 R12 2.02867 -0.00005 0.00005 -0.00037 -0.00032 2.02835 R13 2.03127 -0.00018 0.00013 -0.00045 -0.00033 2.03094 R14 2.03127 -0.00018 0.00013 -0.00045 -0.00033 2.03094 R15 2.02867 -0.00005 0.00005 -0.00037 -0.00032 2.02835 A1 1.94521 0.00035 0.00092 -0.00214 -0.00122 1.94399 A2 1.90459 -0.00016 0.00067 -0.00302 -0.00235 1.90224 A3 1.89834 -0.00008 0.00011 -0.00011 0.00000 1.89834 A4 1.92841 -0.00025 0.00021 -0.00234 -0.00213 1.92629 A5 1.91102 -0.00012 -0.00101 0.00283 0.00182 1.91284 A6 1.87467 0.00026 -0.00098 0.00506 0.00409 1.87875 A7 1.94521 0.00035 0.00092 -0.00214 -0.00122 1.94399 A8 1.89834 -0.00008 0.00011 -0.00011 0.00000 1.89834 A9 1.90459 -0.00016 0.00067 -0.00302 -0.00235 1.90224 A10 1.91102 -0.00012 -0.00101 0.00283 0.00182 1.91284 A11 1.92841 -0.00025 0.00021 -0.00234 -0.00213 1.92629 A12 1.87467 0.00026 -0.00098 0.00506 0.00409 1.87875 A13 2.18257 -0.00084 0.00088 -0.00585 -0.00509 2.17748 A14 2.01227 0.00070 -0.00101 0.00539 0.00427 2.01654 A15 2.08835 0.00014 0.00012 0.00049 0.00050 2.08885 A16 2.18257 -0.00084 0.00088 -0.00585 -0.00509 2.17748 A17 2.01227 0.00070 -0.00101 0.00539 0.00427 2.01654 A18 2.08835 0.00014 0.00012 0.00049 0.00050 2.08885 A19 2.12790 -0.00011 0.00037 -0.00153 -0.00121 2.12669 A20 2.12976 -0.00052 0.00085 -0.00398 -0.00318 2.12658 A21 2.02539 0.00064 -0.00120 0.00576 0.00452 2.02991 A22 2.12976 -0.00052 0.00085 -0.00398 -0.00318 2.12658 A23 2.12790 -0.00011 0.00037 -0.00153 -0.00121 2.12669 A24 2.02539 0.00064 -0.00120 0.00576 0.00452 2.02991 D1 -3.07755 -0.00015 -0.00203 -0.00177 -0.00380 -3.08135 D2 -0.96902 -0.00013 -0.00263 0.00033 -0.00230 -0.97132 D3 1.07112 0.00004 -0.00337 0.00465 0.00128 1.07240 D4 1.07112 0.00004 -0.00337 0.00465 0.00128 1.07240 D5 -3.10353 0.00006 -0.00398 0.00676 0.00277 -3.10076 D6 -1.06339 0.00023 -0.00472 0.01107 0.00635 -1.05704 D7 -0.96902 -0.00013 -0.00263 0.00033 -0.00230 -0.97132 D8 1.13951 -0.00011 -0.00324 0.00244 -0.00080 1.13871 D9 -3.10353 0.00006 -0.00398 0.00676 0.00277 -3.10076 D10 -2.00655 0.00027 -0.01677 0.03232 0.01556 -1.99098 D11 1.13635 -0.00027 -0.01844 0.00514 -0.01331 1.12304 D12 0.11418 0.00014 -0.01514 0.02542 0.01030 0.12448 D13 -3.02611 -0.00041 -0.01680 -0.00176 -0.01858 -3.04469 D14 2.17555 0.00023 -0.01682 0.03195 0.01514 2.19069 D15 -0.96474 -0.00031 -0.01849 0.00477 -0.01374 -0.97848 D16 -2.00655 0.00027 -0.01677 0.03232 0.01556 -1.99098 D17 1.13635 -0.00027 -0.01844 0.00514 -0.01331 1.12304 D18 2.17555 0.00023 -0.01682 0.03195 0.01514 2.19069 D19 -0.96474 -0.00031 -0.01849 0.00477 -0.01374 -0.97848 D20 0.11418 0.00014 -0.01514 0.02542 0.01030 0.12448 D21 -3.02611 -0.00041 -0.01680 -0.00176 -0.01858 -3.04469 D22 -0.01242 0.00003 0.00308 -0.01221 -0.00911 -0.02152 D23 -3.13588 -0.00087 -0.00101 -0.02955 -0.03054 3.11677 D24 3.12782 0.00060 0.00482 0.01608 0.02089 -3.13448 D25 0.00436 -0.00031 0.00073 -0.00127 -0.00055 0.00381 D26 -3.13588 -0.00087 -0.00101 -0.02955 -0.03054 3.11677 D27 -0.01242 0.00003 0.00308 -0.01221 -0.00911 -0.02152 D28 0.00436 -0.00031 0.00073 -0.00127 -0.00055 0.00381 D29 3.12782 0.00060 0.00482 0.01608 0.02088 -3.13448 Item Value Threshold Converged? Maximum Force 0.001961 0.000450 NO RMS Force 0.000474 0.000300 NO Maximum Displacement 0.046513 0.001800 NO RMS Displacement 0.014690 0.001200 NO Predicted change in Energy=-9.062209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.476995 0.836898 -0.312859 2 6 0 -0.432982 1.954557 -0.053440 3 6 0 -2.880856 1.390141 -0.336831 4 6 0 0.975615 1.416200 -0.112659 5 6 0 1.800325 1.357923 0.911364 6 6 0 -3.814155 1.107045 0.546897 7 1 0 -3.637731 0.426316 1.359621 8 1 0 -4.792631 1.545507 0.497544 9 1 0 -3.093546 2.082686 -1.133995 10 1 0 -1.382737 0.080580 0.457540 11 1 0 -1.254662 0.365209 -1.266596 12 1 0 -0.558329 2.731142 -0.803601 13 1 0 -0.626246 2.399626 0.915569 14 1 0 1.288258 1.037882 -1.071541 15 1 0 2.786731 0.944392 0.821396 16 1 0 1.522242 1.719063 1.884650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551265 0.000000 3 C 1.509132 2.528036 0.000000 4 C 2.528036 1.509132 3.863069 0.000000 5 C 3.537091 2.504891 4.844841 1.316118 0.000000 6 C 2.504891 3.537091 1.316118 4.844841 5.631888 7 H 2.763069 3.821345 2.092790 4.942716 5.535457 8 H 3.486018 4.413326 2.091699 5.801873 6.608593 9 H 2.199885 2.874477 1.077185 4.247988 5.353387 10 H 1.083705 2.162158 2.142507 2.769627 3.459689 11 H 1.086986 2.161697 2.135289 2.722184 3.880971 12 H 2.161697 1.086986 2.722184 2.135289 3.223366 13 H 2.162158 1.083705 2.769627 2.142507 2.640721 14 H 2.874477 2.199885 4.247988 1.077185 2.072813 15 H 4.413326 3.486018 5.801873 2.091699 1.073359 16 H 3.821345 2.763069 4.942716 2.092790 1.074727 6 7 8 9 10 6 C 0.000000 7 H 1.074727 0.000000 8 H 1.073359 1.824707 0.000000 9 H 2.072813 3.042667 2.416065 0.000000 10 H 2.640721 2.453219 3.711467 3.077057 0.000000 11 H 3.223366 3.546798 4.125836 2.519684 1.752160 12 H 3.880971 4.412989 4.585632 2.637608 3.048869 13 H 3.459689 3.627695 4.273526 3.223156 2.481943 14 H 5.353387 5.527200 6.300550 4.505078 3.223156 15 H 6.608593 6.467751 7.610055 6.300550 4.273526 16 H 5.535457 5.345294 6.467751 5.527199 3.627695 11 12 13 14 15 11 H 0.000000 12 H 2.509359 0.000000 13 H 3.048869 1.752160 0.000000 14 H 2.637608 2.519684 3.077057 0.000000 15 H 4.585632 4.125836 3.711467 2.416065 0.000000 16 H 4.412988 3.546798 2.453219 3.042667 1.824707 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 -0.554858 -0.308346 0.541976 2 6 0 0.554858 -0.308346 -0.541976 3 6 0 -1.929944 -0.350669 -0.078369 4 6 0 1.929944 -0.350669 0.078369 5 6 0 2.815937 0.619878 0.006112 6 6 0 -2.815937 0.619878 -0.006112 7 1 0 -2.618957 1.528490 0.533017 8 1 0 -3.774014 0.549000 -0.484824 9 1 0 -2.161509 -1.244037 -0.633884 10 1 0 -0.446064 0.576558 1.158032 11 1 0 -0.417337 -1.175185 1.183237 12 1 0 0.417337 -1.175185 -1.183237 13 1 0 0.446064 0.576557 -1.158032 14 1 0 2.161509 -1.244037 0.633884 15 1 0 3.774014 0.549000 0.484823 16 1 0 2.618957 1.528490 -0.533017 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3521865 1.4261228 1.3802768 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3576599031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692589939 A.U. after 10 cycles Convg = 0.3168D-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 -0.000382410 -0.000859171 -0.000494580 2 6 0.000417482 0.000969455 -0.000121826 3 6 0.000340139 0.000597390 0.000487875 4 6 -0.000379890 -0.000722368 0.000210717 5 6 -0.000105580 -0.000257139 0.000168574 6 6 0.000081332 0.000180900 0.000257602 7 1 -0.000000800 -0.000084455 -0.000203509 8 1 -0.000113713 -0.000194827 -0.000163657 9 1 -0.000022368 -0.000273725 -0.000067262 10 1 -0.000111350 0.000068642 0.000000111 11 1 0.000001772 -0.000005994 0.000069397 12 1 -0.000009503 -0.000018333 0.000066548 13 1 0.000111990 -0.000066626 -0.000011381 14 1 0.000024234 0.000279594 0.000034406 15 1 0.000127156 0.000237098 -0.000072651 16 1 0.000021509 0.000149559 -0.000160363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000969455 RMS 0.000300928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000570217 RMS 0.000140089 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.59D-05 DEPred=-9.06D-05 R= 7.27D-01 SS= 1.41D+00 RLast= 7.65D-02 DXNew= 2.4557D+00 2.2956D-01 Trust test= 7.27D-01 RLast= 7.65D-02 DXMaxT set to 1.46D+00 Eigenvalues --- 0.00213 0.00237 0.00239 0.01261 0.01674 Eigenvalues --- 0.02678 0.02681 0.02681 0.03854 0.04084 Eigenvalues --- 0.04151 0.05178 0.05367 0.08968 0.09136 Eigenvalues --- 0.12490 0.12626 0.14471 0.15996 0.16000 Eigenvalues --- 0.16000 0.16020 0.16035 0.20277 0.21953 Eigenvalues --- 0.22001 0.23399 0.27694 0.28519 0.28982 Eigenvalues --- 0.36550 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37258 0.37558 Eigenvalues --- 0.53930 0.603681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.98107922D-06. DIIS coeffs: 0.78255 0.25188 -0.11695 0.08252 Iteration 1 RMS(Cart)= 0.01636088 RMS(Int)= 0.00013145 Iteration 2 RMS(Cart)= 0.00023590 RMS(Int)= 0.00001091 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93147 0.00057 -0.00087 0.00276 0.00188 2.93335 R2 2.85185 -0.00019 0.00069 -0.00067 0.00001 2.85186 R3 2.04790 -0.00006 0.00008 -0.00023 -0.00015 2.04775 R4 2.05411 -0.00006 0.00020 -0.00048 -0.00027 2.05383 R5 2.85185 -0.00019 0.00069 -0.00067 0.00001 2.85186 R6 2.05411 -0.00006 0.00020 -0.00048 -0.00027 2.05383 R7 2.04790 -0.00006 0.00008 -0.00023 -0.00015 2.04775 R8 2.48710 -0.00003 -0.00051 0.00069 0.00018 2.48729 R9 2.03558 -0.00012 -0.00004 -0.00034 -0.00038 2.03520 R10 2.48710 -0.00003 -0.00051 0.00069 0.00018 2.48729 R11 2.03558 -0.00012 -0.00004 -0.00034 -0.00038 2.03520 R12 2.02835 0.00003 -0.00002 0.00008 0.00006 2.02841 R13 2.03094 -0.00010 -0.00004 -0.00024 -0.00027 2.03067 R14 2.03094 -0.00010 -0.00004 -0.00024 -0.00027 2.03067 R15 2.02835 0.00003 -0.00002 0.00008 0.00006 2.02841 A1 1.94399 -0.00020 0.00053 -0.00054 -0.00001 1.94398 A2 1.90224 0.00012 0.00016 0.00032 0.00047 1.90270 A3 1.89834 0.00004 -0.00008 0.00076 0.00068 1.89903 A4 1.92629 -0.00006 -0.00078 -0.00091 -0.00170 1.92459 A5 1.91284 0.00012 -0.00004 0.00026 0.00021 1.91306 A6 1.87875 -0.00002 0.00024 0.00016 0.00040 1.87915 A7 1.94399 -0.00020 0.00053 -0.00054 -0.00001 1.94398 A8 1.89834 0.00004 -0.00008 0.00076 0.00068 1.89903 A9 1.90224 0.00012 0.00016 0.00032 0.00047 1.90270 A10 1.91284 0.00012 -0.00004 0.00026 0.00021 1.91306 A11 1.92629 -0.00006 -0.00078 -0.00091 -0.00170 1.92459 A12 1.87875 -0.00002 0.00024 0.00016 0.00040 1.87915 A13 2.17748 -0.00004 -0.00005 -0.00038 -0.00040 2.17708 A14 2.01654 -0.00001 0.00031 -0.00006 0.00029 2.01683 A15 2.08885 0.00006 -0.00020 0.00047 0.00030 2.08915 A16 2.17748 -0.00004 -0.00005 -0.00038 -0.00040 2.17708 A17 2.01654 -0.00001 0.00031 -0.00006 0.00029 2.01683 A18 2.08885 0.00006 -0.00020 0.00047 0.00030 2.08915 A19 2.12669 0.00005 -0.00028 0.00042 0.00015 2.12685 A20 2.12658 -0.00010 -0.00020 -0.00052 -0.00071 2.12587 A21 2.02991 0.00006 0.00045 0.00010 0.00056 2.03047 A22 2.12658 -0.00010 -0.00020 -0.00052 -0.00071 2.12587 A23 2.12669 0.00005 -0.00028 0.00042 0.00015 2.12685 A24 2.02991 0.00006 0.00045 0.00010 0.00056 2.03047 D1 -3.08135 -0.00013 -0.00113 -0.00793 -0.00905 -3.09040 D2 -0.97132 -0.00008 -0.00090 -0.00744 -0.00834 -0.97966 D3 1.07240 -0.00001 -0.00057 -0.00665 -0.00723 1.06517 D4 1.07240 -0.00001 -0.00057 -0.00665 -0.00723 1.06517 D5 -3.10076 0.00004 -0.00035 -0.00617 -0.00652 -3.10728 D6 -1.05704 0.00011 -0.00002 -0.00538 -0.00540 -1.06244 D7 -0.97132 -0.00008 -0.00090 -0.00744 -0.00834 -0.97966 D8 1.13871 -0.00003 -0.00067 -0.00696 -0.00764 1.13107 D9 -3.10076 0.00004 -0.00035 -0.00617 -0.00652 -3.10728 D10 -1.99098 -0.00014 -0.02340 0.00037 -0.02303 -2.01401 D11 1.12304 0.00010 -0.01457 0.00154 -0.01304 1.11000 D12 0.12448 -0.00016 -0.02341 -0.00021 -0.02361 0.10087 D13 -3.04469 0.00008 -0.01458 0.00096 -0.01361 -3.05830 D14 2.19069 -0.00014 -0.02361 -0.00041 -0.02402 2.16667 D15 -0.97848 0.00010 -0.01478 0.00076 -0.01402 -0.99250 D16 -1.99098 -0.00014 -0.02340 0.00037 -0.02303 -2.01401 D17 1.12304 0.00010 -0.01457 0.00154 -0.01304 1.11000 D18 2.19069 -0.00014 -0.02361 -0.00041 -0.02402 2.16667 D19 -0.97848 0.00010 -0.01478 0.00076 -0.01402 -0.99250 D20 0.12448 -0.00016 -0.02341 -0.00021 -0.02361 0.10087 D21 -3.04469 0.00008 -0.01458 0.00096 -0.01361 -3.05830 D22 -0.02152 -0.00003 0.00255 0.00149 0.00405 -0.01748 D23 3.11677 0.00036 0.00907 0.00091 0.00998 3.12675 D24 -3.13448 -0.00028 -0.00662 0.00029 -0.00633 -3.14081 D25 0.00381 0.00011 -0.00011 -0.00029 -0.00040 0.00341 D26 3.11677 0.00036 0.00907 0.00091 0.00998 3.12675 D27 -0.02152 -0.00003 0.00255 0.00149 0.00405 -0.01748 D28 0.00381 0.00011 -0.00011 -0.00029 -0.00040 0.00341 D29 -3.13448 -0.00028 -0.00662 0.00029 -0.00633 -3.14081 Item Value Threshold Converged? Maximum Force 0.000570 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.054958 0.001800 NO RMS Displacement 0.016354 0.001200 NO Predicted change in Energy=-1.271424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480917 0.839990 -0.313283 2 6 0 -0.428977 1.951726 -0.054472 3 6 0 -2.881805 1.401023 -0.329224 4 6 0 0.975936 1.403342 -0.109227 5 6 0 1.806342 1.364898 0.911248 6 6 0 -3.819984 1.100660 0.543716 7 1 0 -3.648238 0.401762 1.341697 8 1 0 -4.798981 1.538260 0.496401 9 1 0 -3.090670 2.106883 -1.115369 10 1 0 -1.389082 0.081251 0.454910 11 1 0 -1.265522 0.369484 -1.269030 12 1 0 -0.547186 2.727759 -0.806152 13 1 0 -0.619639 2.399780 0.913585 14 1 0 1.283828 1.008799 -1.062865 15 1 0 2.793024 0.951460 0.823534 16 1 0 1.534170 1.748088 1.877590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552262 0.000000 3 C 1.509139 2.528859 0.000000 4 C 2.528859 1.509139 3.864010 0.000000 5 C 3.546981 2.504722 4.849618 1.316215 0.000000 6 C 2.504722 3.546981 1.316215 4.849618 5.644506 7 H 2.761935 3.836055 2.092348 4.948871 5.555660 8 H 3.486075 4.423952 2.091901 5.808154 6.620607 9 H 2.199924 2.869527 1.076981 4.247890 5.351489 10 H 1.083623 2.163319 2.141236 2.767577 3.473719 11 H 1.086841 2.162972 2.135341 2.727295 3.896255 12 H 2.162972 1.086841 2.727295 2.135341 3.216511 13 H 2.163319 1.083623 2.767577 2.141236 2.637493 14 H 2.869527 2.199924 4.247890 1.076981 2.072908 15 H 4.423952 3.486075 5.808154 2.091901 1.073391 16 H 3.836055 2.761935 4.948871 2.092348 1.074583 6 7 8 9 10 6 C 0.000000 7 H 1.074583 0.000000 8 H 1.073391 1.824928 0.000000 9 H 2.072908 3.042285 2.416498 0.000000 10 H 2.637493 2.448041 3.708370 3.076421 0.000000 11 H 3.216511 3.534724 4.119238 2.524546 1.752231 12 H 3.896255 4.431709 4.603185 2.636363 3.050094 13 H 3.473719 3.653459 4.287558 3.210675 2.485559 14 H 5.351489 5.520479 6.301762 4.510518 3.210675 15 H 6.620607 6.485408 7.621673 6.301762 4.287558 16 H 5.555660 5.381183 6.485408 5.520479 3.653460 11 12 13 14 15 11 H 0.000000 12 H 2.508331 0.000000 13 H 3.050094 1.752231 0.000000 14 H 2.636363 2.524546 3.076421 0.000000 15 H 4.603185 4.119237 3.708370 2.416498 0.000000 16 H 4.431709 3.534724 2.448041 3.042285 1.824928 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 0.558855 -0.309782 -0.538573 2 6 0 -0.558855 -0.309782 0.538573 3 6 0 1.929853 -0.345748 0.091168 4 6 0 -1.929853 -0.345748 -0.091168 5 6 0 -2.822253 0.617505 -0.000687 6 6 0 2.822253 0.617505 0.000687 7 1 0 2.631954 1.515084 -0.558658 8 1 0 3.780575 0.548810 0.479296 9 1 0 2.156050 -1.230843 0.661545 10 1 0 0.452966 0.573515 -1.157291 11 1 0 0.428567 -1.178416 -1.178669 12 1 0 -0.428567 -1.178416 1.178669 13 1 0 -0.452966 0.573515 1.157291 14 1 0 -2.156050 -1.230843 -0.661545 15 1 0 -3.780575 0.548810 -0.479296 16 1 0 -2.631954 1.515084 0.558658 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4173750 1.4211892 1.3768847 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2727720189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692601703 A.U. after 13 cycles Convg = 0.2223D-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 -0.000241647 0.000022898 0.000042348 2 6 0.000235930 -0.000040873 0.000058117 3 6 0.000026936 -0.000110706 0.000119254 4 6 -0.000042058 0.000063165 0.000146440 5 6 -0.000088009 -0.000037057 -0.000117012 6 6 0.000099596 0.000073482 -0.000086553 7 1 -0.000011878 0.000002007 0.000002515 8 1 -0.000000904 -0.000016564 -0.000001074 9 1 0.000012252 0.000012725 -0.000037394 10 1 0.000049493 0.000015123 0.000017466 11 1 0.000050927 0.000044379 -0.000049672 12 1 -0.000044275 -0.000023459 -0.000067231 13 1 -0.000050806 -0.000019252 0.000005606 14 1 -0.000007814 0.000001227 -0.000040592 15 1 0.000000693 0.000015896 0.000004823 16 1 0.000011565 -0.000002990 0.000002958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241647 RMS 0.000071553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000131775 RMS 0.000041067 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 Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.18D-05 DEPred=-1.27D-05 R= 9.25D-01 SS= 1.41D+00 RLast= 7.25D-02 DXNew= 2.4557D+00 2.1752D-01 Trust test= 9.25D-01 RLast= 7.25D-02 DXMaxT set to 1.46D+00 Eigenvalues --- 0.00209 0.00237 0.00243 0.01260 0.01693 Eigenvalues --- 0.02681 0.02681 0.02691 0.03880 0.04085 Eigenvalues --- 0.04500 0.05150 0.05365 0.08970 0.09186 Eigenvalues --- 0.12626 0.12673 0.15250 0.15964 0.15998 Eigenvalues --- 0.16000 0.16000 0.16086 0.20638 0.21954 Eigenvalues --- 0.22000 0.23477 0.27328 0.28519 0.28991 Eigenvalues --- 0.36655 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37264 0.37591 Eigenvalues --- 0.53930 0.604121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.79407374D-07. DIIS coeffs: 0.81132 0.14139 0.06195 -0.01863 0.00396 Iteration 1 RMS(Cart)= 0.00375135 RMS(Int)= 0.00000713 Iteration 2 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93335 -0.00002 -0.00052 0.00059 0.00007 2.93342 R2 2.85186 -0.00013 -0.00007 -0.00043 -0.00050 2.85136 R3 2.04775 0.00001 0.00004 -0.00003 0.00001 2.04776 R4 2.05383 0.00003 0.00011 -0.00003 0.00008 2.05391 R5 2.85186 -0.00013 -0.00007 -0.00043 -0.00050 2.85136 R6 2.05383 0.00003 0.00011 -0.00003 0.00008 2.05391 R7 2.04775 0.00001 0.00004 -0.00003 0.00001 2.04776 R8 2.48729 -0.00013 -0.00011 -0.00012 -0.00023 2.48706 R9 2.03520 0.00003 0.00009 -0.00002 0.00008 2.03528 R10 2.48729 -0.00013 -0.00011 -0.00012 -0.00023 2.48706 R11 2.03520 0.00003 0.00009 -0.00002 0.00008 2.03528 R12 2.02841 -0.00001 0.00000 0.00000 0.00000 2.02841 R13 2.03067 0.00000 0.00005 -0.00005 0.00000 2.03067 R14 2.03067 0.00000 0.00005 -0.00005 0.00000 2.03067 R15 2.02841 -0.00001 0.00000 0.00000 0.00000 2.02841 A1 1.94398 0.00000 -0.00002 -0.00013 -0.00014 1.94383 A2 1.90270 -0.00004 -0.00005 -0.00019 -0.00024 1.90246 A3 1.89903 -0.00005 -0.00014 -0.00039 -0.00053 1.89849 A4 1.92459 0.00005 0.00035 0.00025 0.00061 1.92519 A5 1.91306 0.00001 -0.00002 0.00005 0.00003 1.91309 A6 1.87915 0.00002 -0.00013 0.00041 0.00028 1.87943 A7 1.94398 0.00000 -0.00002 -0.00013 -0.00014 1.94383 A8 1.89903 -0.00005 -0.00014 -0.00039 -0.00053 1.89849 A9 1.90270 -0.00004 -0.00005 -0.00019 -0.00024 1.90246 A10 1.91306 0.00001 -0.00002 0.00005 0.00003 1.91309 A11 1.92459 0.00005 0.00035 0.00025 0.00061 1.92519 A12 1.87915 0.00002 -0.00013 0.00041 0.00028 1.87943 A13 2.17708 0.00006 0.00019 0.00007 0.00027 2.17734 A14 2.01683 -0.00005 -0.00012 -0.00017 -0.00028 2.01654 A15 2.08915 -0.00001 -0.00010 0.00010 0.00001 2.08916 A16 2.17708 0.00006 0.00019 0.00007 0.00027 2.17734 A17 2.01683 -0.00005 -0.00012 -0.00017 -0.00028 2.01654 A18 2.08915 -0.00001 -0.00010 0.00010 0.00001 2.08916 A19 2.12685 0.00000 -0.00003 0.00008 0.00005 2.12690 A20 2.12587 0.00001 0.00017 -0.00011 0.00007 2.12593 A21 2.03047 -0.00001 -0.00015 0.00003 -0.00012 2.03035 A22 2.12587 0.00001 0.00017 -0.00011 0.00007 2.12593 A23 2.12685 0.00000 -0.00003 0.00008 0.00005 2.12690 A24 2.03047 -0.00001 -0.00015 0.00003 -0.00012 2.03035 D1 -3.09040 0.00004 0.00200 0.00096 0.00296 -3.08744 D2 -0.97966 0.00002 0.00188 0.00068 0.00256 -0.97711 D3 1.06517 0.00001 0.00161 0.00085 0.00246 1.06763 D4 1.06517 0.00001 0.00161 0.00085 0.00246 1.06763 D5 -3.10728 -0.00001 0.00148 0.00057 0.00205 -3.10522 D6 -1.06244 -0.00003 0.00121 0.00074 0.00195 -1.06049 D7 -0.97966 0.00002 0.00188 0.00068 0.00256 -0.97711 D8 1.13107 0.00001 0.00175 0.00041 0.00216 1.13323 D9 -3.10728 -0.00001 0.00148 0.00057 0.00205 -3.10522 D10 -2.01401 0.00000 0.00441 -0.00017 0.00424 -2.00977 D11 1.11000 0.00000 0.00415 -0.00026 0.00388 1.11389 D12 0.10087 -0.00002 0.00458 -0.00032 0.00425 0.10513 D13 -3.05830 -0.00002 0.00431 -0.00042 0.00389 -3.05441 D14 2.16667 0.00005 0.00461 0.00037 0.00498 2.17165 D15 -0.99250 0.00005 0.00435 0.00028 0.00462 -0.98788 D16 -2.01401 0.00000 0.00442 -0.00017 0.00424 -2.00977 D17 1.11000 0.00000 0.00415 -0.00026 0.00389 1.11389 D18 2.16667 0.00005 0.00461 0.00037 0.00498 2.17165 D19 -0.99250 0.00005 0.00435 0.00028 0.00462 -0.98788 D20 0.10087 -0.00002 0.00458 -0.00032 0.00425 0.10513 D21 -3.05830 -0.00002 0.00431 -0.00042 0.00389 -3.05441 D22 -0.01748 0.00000 -0.00060 0.00020 -0.00040 -0.01788 D23 3.12675 0.00001 -0.00025 0.00021 -0.00005 3.12670 D24 -3.14081 0.00000 -0.00032 0.00029 -0.00003 -3.14084 D25 0.00341 0.00001 0.00002 0.00031 0.00033 0.00374 D26 3.12675 0.00001 -0.00025 0.00021 -0.00005 3.12670 D27 -0.01748 0.00000 -0.00060 0.00020 -0.00040 -0.01788 D28 0.00341 0.00001 0.00002 0.00031 0.00033 0.00374 D29 -3.14081 0.00000 -0.00032 0.00029 -0.00003 -3.14084 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.013444 0.001800 NO RMS Displacement 0.003753 0.001200 NO Predicted change in Energy=-6.444115D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480319 0.839165 -0.312275 2 6 0 -0.429698 1.952163 -0.053314 3 6 0 -2.881374 1.399002 -0.330549 4 6 0 0.975613 1.405705 -0.109811 5 6 0 1.805558 1.363043 0.910716 6 6 0 -3.819183 1.102569 0.543947 7 1 0 -3.647116 0.407562 1.345249 8 1 0 -4.798436 1.539366 0.494610 9 1 0 -3.090627 2.101033 -1.120070 10 1 0 -1.388228 0.081208 0.456668 11 1 0 -1.263063 0.368445 -1.267544 12 1 0 -0.549813 2.728268 -0.804679 13 1 0 -0.620682 2.399229 0.915143 14 1 0 1.284187 1.015913 -1.065228 15 1 0 2.792701 0.951052 0.821423 16 1 0 1.532779 1.741441 1.878772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552298 0.000000 3 C 1.508876 2.528549 0.000000 4 C 2.528549 1.508876 3.863303 0.000000 5 C 3.545016 2.504553 4.848645 1.316094 0.000000 6 C 2.504553 3.545016 1.316094 4.848645 5.642701 7 H 2.762006 3.833216 2.092275 4.948041 5.552784 8 H 3.485864 4.422272 2.091821 5.807136 6.619438 9 H 2.199531 2.870657 1.077023 4.247165 5.351761 10 H 1.083629 2.163176 2.141443 2.768200 3.471243 11 H 1.086884 2.162640 2.135167 2.725422 3.892361 12 H 2.162640 1.086884 2.725422 2.135167 3.217792 13 H 2.163176 1.083629 2.768200 2.141443 2.638245 14 H 2.870657 2.199531 4.247165 1.077023 2.072843 15 H 4.422272 3.485864 5.807136 2.091821 1.073388 16 H 3.833216 2.762006 4.948041 2.092275 1.074582 6 7 8 9 10 6 C 0.000000 7 H 1.074582 0.000000 8 H 1.073388 1.824857 0.000000 9 H 2.072843 3.042256 2.416459 0.000000 10 H 2.638245 2.449216 3.709067 3.076355 0.000000 11 H 3.217792 3.537220 4.120085 2.522618 1.752449 12 H 3.892361 4.427319 4.599178 2.636026 3.049731 13 H 3.471243 3.648429 4.286005 3.214287 2.484461 14 H 5.351761 5.522522 6.301222 4.507715 3.214287 15 H 6.619438 6.483905 7.620911 6.301222 4.286005 16 H 5.552784 5.375425 6.483905 5.522521 3.648429 11 12 13 14 15 11 H 0.000000 12 H 2.508333 0.000000 13 H 3.049731 1.752449 0.000000 14 H 2.636026 2.522618 3.076355 0.000000 15 H 4.599178 4.120085 3.709067 2.416459 0.000000 16 H 4.427319 3.537220 2.449216 3.042256 1.824857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558143 -0.308675 0.539336 2 6 0 0.558143 -0.308675 -0.539336 3 6 0 -1.929618 -0.346714 -0.088610 4 6 0 1.929618 -0.346714 0.088610 5 6 0 2.821350 0.617357 0.002093 6 6 0 -2.821350 0.617357 -0.002093 7 1 0 -2.630241 1.517497 0.552840 8 1 0 -3.780175 0.546831 -0.479421 9 1 0 -2.156697 -1.234432 -0.654624 10 1 0 -0.451812 0.575207 1.157153 11 1 0 -0.425875 -1.176906 1.179646 12 1 0 0.425875 -1.176906 -1.179646 13 1 0 0.451812 0.575207 -1.157153 14 1 0 2.156697 -1.234432 0.654624 15 1 0 3.780175 0.546831 0.479421 16 1 0 2.630241 1.517497 -0.552840 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4168520 1.4220163 1.3775159 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2984406538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692602353 A.U. after 14 cycles Convg = 0.2383D-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 -0.000071021 -0.000034695 -0.000011070 2 6 0.000071111 0.000034977 0.000009489 3 6 0.000029403 -0.000005717 0.000003094 4 6 -0.000029672 0.000004872 0.000001626 5 6 0.000027265 -0.000003615 0.000007495 6 6 -0.000027990 0.000001336 0.000005236 7 1 -0.000001560 -0.000003692 0.000004124 8 1 0.000003234 0.000001216 0.000004073 9 1 -0.000000167 0.000001163 -0.000008701 10 1 0.000011604 0.000004501 -0.000005359 11 1 0.000009438 0.000002905 0.000000023 12 1 -0.000009323 -0.000002548 -0.000002021 13 1 -0.000010854 -0.000002141 -0.000007826 14 1 0.000001146 0.000001914 -0.000008492 15 1 -0.000003638 -0.000002485 0.000003020 16 1 0.000001024 0.000002009 0.000005291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071111 RMS 0.000018830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000056931 RMS 0.000010104 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -6.49D-07 DEPred=-6.44D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.67D-02 DXMaxT set to 1.46D+00 Eigenvalues --- 0.00202 0.00237 0.00253 0.01260 0.01692 Eigenvalues --- 0.02681 0.02681 0.02711 0.03903 0.04087 Eigenvalues --- 0.04509 0.05177 0.05367 0.08677 0.08967 Eigenvalues --- 0.12624 0.12658 0.15181 0.15948 0.15998 Eigenvalues --- 0.16000 0.16000 0.16065 0.20362 0.21955 Eigenvalues --- 0.22000 0.23421 0.26634 0.28519 0.30179 Eigenvalues --- 0.36620 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37251 0.37586 Eigenvalues --- 0.53930 0.620711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.45520423D-08. DIIS coeffs: 1.04447 -0.04422 0.00085 0.00027 -0.00137 Iteration 1 RMS(Cart)= 0.00040827 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R2 2.85136 0.00000 -0.00001 -0.00003 -0.00004 2.85132 R3 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R4 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R5 2.85136 0.00000 -0.00001 -0.00003 -0.00004 2.85132 R6 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R7 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R8 2.48706 0.00003 -0.00001 0.00006 0.00005 2.48710 R9 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R10 2.48706 0.00003 -0.00001 0.00006 0.00005 2.48710 R11 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R12 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 R13 2.03067 0.00001 0.00000 0.00001 0.00001 2.03068 R14 2.03067 0.00001 0.00000 0.00001 0.00001 2.03068 R15 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 A1 1.94383 0.00000 -0.00002 0.00001 -0.00001 1.94383 A2 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A3 1.89849 -0.00001 -0.00002 -0.00007 -0.00010 1.89839 A4 1.92519 0.00001 0.00002 0.00009 0.00011 1.92531 A5 1.91309 0.00001 0.00001 0.00007 0.00008 1.91317 A6 1.87943 0.00000 0.00003 -0.00002 0.00000 1.87943 A7 1.94383 0.00000 -0.00002 0.00001 -0.00001 1.94383 A8 1.89849 -0.00001 -0.00002 -0.00007 -0.00010 1.89839 A9 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A10 1.91309 0.00001 0.00001 0.00007 0.00008 1.91317 A11 1.92519 0.00001 0.00002 0.00009 0.00011 1.92531 A12 1.87943 0.00000 0.00003 -0.00002 0.00000 1.87943 A13 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A14 2.01654 -0.00001 0.00000 -0.00007 -0.00007 2.01647 A15 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A16 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A17 2.01654 -0.00001 0.00000 -0.00007 -0.00007 2.01647 A18 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A19 2.12690 0.00000 0.00000 0.00001 0.00001 2.12691 A20 2.12593 0.00000 -0.00001 0.00001 0.00001 2.12594 A21 2.03035 0.00000 0.00001 -0.00003 -0.00002 2.03033 A22 2.12593 0.00000 -0.00001 0.00001 0.00001 2.12594 A23 2.12690 0.00000 0.00000 0.00001 0.00001 2.12691 A24 2.03035 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 -3.08744 0.00000 0.00015 -0.00036 -0.00021 -3.08765 D2 -0.97711 0.00000 0.00014 -0.00031 -0.00018 -0.97728 D3 1.06763 0.00000 0.00014 -0.00043 -0.00028 1.06734 D4 1.06763 0.00000 0.00014 -0.00043 -0.00028 1.06734 D5 -3.10522 0.00000 0.00013 -0.00038 -0.00025 -3.10547 D6 -1.06049 -0.00001 0.00014 -0.00049 -0.00036 -1.06085 D7 -0.97711 0.00000 0.00014 -0.00031 -0.00018 -0.97728 D8 1.13323 0.00001 0.00013 -0.00027 -0.00015 1.13308 D9 -3.10522 0.00000 0.00013 -0.00038 -0.00025 -3.10547 D10 -2.00977 0.00000 0.00039 0.00013 0.00051 -2.00925 D11 1.11389 0.00000 0.00035 0.00019 0.00055 1.11444 D12 0.10513 0.00000 0.00037 0.00010 0.00047 0.10560 D13 -3.05441 0.00000 0.00033 0.00017 0.00050 -3.05390 D14 2.17165 0.00000 0.00042 0.00017 0.00059 2.17224 D15 -0.98788 0.00001 0.00039 0.00024 0.00062 -0.98725 D16 -2.00977 0.00000 0.00039 0.00013 0.00051 -2.00925 D17 1.11389 0.00000 0.00035 0.00019 0.00055 1.11444 D18 2.17165 0.00000 0.00042 0.00017 0.00059 2.17224 D19 -0.98788 0.00001 0.00039 0.00024 0.00062 -0.98725 D20 0.10513 0.00000 0.00037 0.00010 0.00047 0.10560 D21 -3.05441 0.00000 0.00033 0.00017 0.00050 -3.05390 D22 -0.01788 0.00000 -0.00006 0.00000 -0.00006 -0.01794 D23 3.12670 0.00000 -0.00003 -0.00011 -0.00013 3.12657 D24 -3.14084 0.00000 -0.00003 -0.00007 -0.00009 -3.14093 D25 0.00374 0.00000 0.00001 -0.00018 -0.00017 0.00357 D26 3.12670 0.00000 -0.00003 -0.00011 -0.00013 3.12657 D27 -0.01788 0.00000 -0.00006 0.00000 -0.00006 -0.01794 D28 0.00374 0.00000 0.00001 -0.00018 -0.00017 0.00357 D29 -3.14084 0.00000 -0.00003 -0.00007 -0.00009 -3.14093 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001249 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-2.073859D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5523 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.5089 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0836 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5089 -DE/DX = 0.0 ! ! R6 R(2,12) 1.0869 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0836 -DE/DX = 0.0 ! ! R8 R(3,6) 1.3161 -DE/DX = 0.0 ! ! R9 R(3,9) 1.077 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3161 -DE/DX = 0.0 ! ! R11 R(4,14) 1.077 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0734 -DE/DX = 0.0 ! ! R13 R(5,16) 1.0746 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,8) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.3734 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.003 -DE/DX = 0.0 ! ! A3 A(2,1,11) 108.7756 -DE/DX = 0.0 ! ! A4 A(3,1,10) 110.3055 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.6121 -DE/DX = 0.0 ! ! A6 A(10,1,11) 107.6832 -DE/DX = 0.0 ! ! A7 A(1,2,4) 111.3734 -DE/DX = 0.0 ! ! A8 A(1,2,12) 108.7756 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.003 -DE/DX = 0.0 ! ! A10 A(4,2,12) 109.6121 -DE/DX = 0.0 ! ! A11 A(4,2,13) 110.3055 -DE/DX = 0.0 ! ! A12 A(12,2,13) 107.6832 -DE/DX = 0.0 ! ! A13 A(1,3,6) 124.7526 -DE/DX = 0.0 ! ! A14 A(1,3,9) 115.5393 -DE/DX = 0.0 ! ! A15 A(6,3,9) 119.7002 -DE/DX = 0.0 ! ! A16 A(2,4,5) 124.7526 -DE/DX = 0.0 ! ! A17 A(2,4,14) 115.5393 -DE/DX = 0.0 ! ! A18 A(5,4,14) 119.7002 -DE/DX = 0.0 ! ! A19 A(4,5,15) 121.8624 -DE/DX = 0.0 ! ! A20 A(4,5,16) 121.8069 -DE/DX = 0.0 ! ! A21 A(15,5,16) 116.3305 -DE/DX = 0.0 ! ! A22 A(3,6,7) 121.8069 -DE/DX = 0.0 ! ! A23 A(3,6,8) 121.8624 -DE/DX = 0.0 ! ! A24 A(7,6,8) 116.3305 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -176.8974 -DE/DX = 0.0 ! ! D2 D(3,1,2,12) -55.9841 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 61.1705 -DE/DX = 0.0 ! ! D4 D(10,1,2,4) 61.1705 -DE/DX = 0.0 ! ! D5 D(10,1,2,12) -177.9161 -DE/DX = 0.0 ! ! D6 D(10,1,2,13) -60.7615 -DE/DX = 0.0 ! ! D7 D(11,1,2,4) -55.9841 -DE/DX = 0.0 ! ! D8 D(11,1,2,12) 64.9293 -DE/DX = 0.0 ! ! D9 D(11,1,2,13) -177.9161 -DE/DX = 0.0 ! ! D10 D(2,1,3,6) -115.1512 -DE/DX = 0.0 ! ! D11 D(2,1,3,9) 63.821 -DE/DX = 0.0 ! ! D12 D(10,1,3,6) 6.0233 -DE/DX = 0.0 ! ! D13 D(10,1,3,9) -175.0045 -DE/DX = 0.0 ! ! D14 D(11,1,3,6) 124.4265 -DE/DX = 0.0 ! ! D15 D(11,1,3,9) -56.6013 -DE/DX = 0.0 ! ! D16 D(1,2,4,5) -115.1512 -DE/DX = 0.0 ! ! D17 D(1,2,4,14) 63.821 -DE/DX = 0.0 ! ! D18 D(12,2,4,5) 124.4265 -DE/DX = 0.0 ! ! D19 D(12,2,4,14) -56.6013 -DE/DX = 0.0 ! ! D20 D(13,2,4,5) 6.0233 -DE/DX = 0.0 ! ! D21 D(13,2,4,14) -175.0045 -DE/DX = 0.0 ! ! D22 D(1,3,6,7) -1.0245 -DE/DX = 0.0 ! ! D23 D(1,3,6,8) 179.1467 -DE/DX = 0.0 ! ! D24 D(9,3,6,7) -179.9569 -DE/DX = 0.0 ! ! D25 D(9,3,6,8) 0.2144 -DE/DX = 0.0 ! ! D26 D(2,4,5,15) 179.1467 -DE/DX = 0.0 ! ! D27 D(2,4,5,16) -1.0245 -DE/DX = 0.0 ! ! D28 D(14,4,5,15) 0.2144 -DE/DX = 0.0 ! ! D29 D(14,4,5,16) -179.9569 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.480319 0.839165 -0.312275 2 6 0 -0.429698 1.952163 -0.053314 3 6 0 -2.881374 1.399002 -0.330549 4 6 0 0.975613 1.405705 -0.109811 5 6 0 1.805558 1.363043 0.910716 6 6 0 -3.819183 1.102569 0.543947 7 1 0 -3.647116 0.407562 1.345249 8 1 0 -4.798436 1.539366 0.494610 9 1 0 -3.090627 2.101033 -1.120070 10 1 0 -1.388228 0.081208 0.456668 11 1 0 -1.263063 0.368445 -1.267544 12 1 0 -0.549813 2.728268 -0.804679 13 1 0 -0.620682 2.399229 0.915143 14 1 0 1.284187 1.015913 -1.065228 15 1 0 2.792701 0.951052 0.821423 16 1 0 1.532779 1.741441 1.878772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552298 0.000000 3 C 1.508876 2.528549 0.000000 4 C 2.528549 1.508876 3.863303 0.000000 5 C 3.545016 2.504553 4.848645 1.316094 0.000000 6 C 2.504553 3.545016 1.316094 4.848645 5.642701 7 H 2.762006 3.833216 2.092275 4.948041 5.552784 8 H 3.485864 4.422272 2.091821 5.807136 6.619438 9 H 2.199531 2.870657 1.077023 4.247165 5.351761 10 H 1.083629 2.163176 2.141443 2.768200 3.471243 11 H 1.086884 2.162640 2.135167 2.725422 3.892361 12 H 2.162640 1.086884 2.725422 2.135167 3.217792 13 H 2.163176 1.083629 2.768200 2.141443 2.638245 14 H 2.870657 2.199531 4.247165 1.077023 2.072843 15 H 4.422272 3.485864 5.807136 2.091821 1.073388 16 H 3.833216 2.762006 4.948041 2.092275 1.074582 6 7 8 9 10 6 C 0.000000 7 H 1.074582 0.000000 8 H 1.073388 1.824857 0.000000 9 H 2.072843 3.042256 2.416459 0.000000 10 H 2.638245 2.449216 3.709067 3.076355 0.000000 11 H 3.217792 3.537220 4.120085 2.522618 1.752449 12 H 3.892361 4.427319 4.599178 2.636026 3.049731 13 H 3.471243 3.648429 4.286005 3.214287 2.484461 14 H 5.351761 5.522522 6.301222 4.507715 3.214287 15 H 6.619438 6.483905 7.620911 6.301222 4.286005 16 H 5.552784 5.375425 6.483905 5.522521 3.648429 11 12 13 14 15 11 H 0.000000 12 H 2.508333 0.000000 13 H 3.049731 1.752449 0.000000 14 H 2.636026 2.522618 3.076355 0.000000 15 H 4.599178 4.120085 3.709067 2.416459 0.000000 16 H 4.427319 3.537220 2.449216 3.042256 1.824857 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558143 -0.308675 0.539336 2 6 0 0.558143 -0.308675 -0.539336 3 6 0 -1.929618 -0.346714 -0.088610 4 6 0 1.929618 -0.346714 0.088610 5 6 0 2.821350 0.617357 0.002093 6 6 0 -2.821350 0.617357 -0.002093 7 1 0 -2.630241 1.517497 0.552840 8 1 0 -3.780175 0.546831 -0.479421 9 1 0 -2.156697 -1.234432 -0.654624 10 1 0 -0.451812 0.575207 1.157153 11 1 0 -0.425875 -1.176906 1.179646 12 1 0 0.425875 -1.176906 -1.179646 13 1 0 0.451812 0.575207 -1.157153 14 1 0 2.156697 -1.234432 0.654624 15 1 0 3.780175 0.546831 0.479421 16 1 0 2.630241 1.517497 -0.552840 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4168520 1.4220163 1.3775159 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97653 -0.86590 Alpha occ. eigenvalues -- -0.75996 -0.75536 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51610 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19669 0.27888 0.29808 0.30483 Alpha virt. eigenvalues -- 0.30700 0.33669 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60497 0.60505 0.86232 0.89314 0.93991 Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01451 1.02004 Alpha virt. eigenvalues -- 1.08619 1.10575 1.12085 1.12153 1.12709 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41126 1.41353 Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64192 1.73396 Alpha virt. eigenvalues -- 1.73436 1.79834 1.99839 2.14841 2.23388 Alpha virt. eigenvalues -- 2.53133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464912 0.233633 0.272589 -0.081861 0.000823 -0.079778 2 C 0.233633 5.464912 -0.081861 0.272589 -0.079778 0.000823 3 C 0.272589 -0.081861 5.269500 0.004571 -0.000035 0.545288 4 C -0.081861 0.272589 0.004571 5.269500 0.545288 -0.000035 5 C 0.000823 -0.079778 -0.000035 0.545288 5.194367 0.000000 6 C -0.079778 0.000823 0.545288 -0.000035 0.000000 5.194367 7 H -0.001871 0.000055 -0.054736 -0.000002 0.000000 0.399774 8 H 0.002631 -0.000068 -0.051327 0.000001 0.000000 0.396082 9 H -0.040289 -0.000070 0.397885 -0.000063 0.000000 -0.040747 10 H 0.389224 -0.042665 -0.047386 0.000413 0.000842 0.001737 11 H 0.385504 -0.050093 -0.048111 0.000337 0.000192 0.000964 12 H -0.050093 0.385504 0.000337 -0.048111 0.000964 0.000192 13 H -0.042665 0.389224 0.000413 -0.047386 0.001737 0.000842 14 H -0.000070 -0.040289 -0.000063 0.397885 -0.040747 0.000000 15 H -0.000068 0.002631 0.000001 -0.051327 0.396082 0.000000 16 H 0.000055 -0.001871 -0.000002 -0.054736 0.399774 0.000000 7 8 9 10 11 12 1 C -0.001871 0.002631 -0.040289 0.389224 0.385504 -0.050093 2 C 0.000055 -0.000068 -0.000070 -0.042665 -0.050093 0.385504 3 C -0.054736 -0.051327 0.397885 -0.047386 -0.048111 0.000337 4 C -0.000002 0.000001 -0.000063 0.000413 0.000337 -0.048111 5 C 0.000000 0.000000 0.000000 0.000842 0.000192 0.000964 6 C 0.399774 0.396082 -0.040747 0.001737 0.000964 0.000192 7 H 0.468201 -0.021613 0.002314 0.002201 0.000058 0.000004 8 H -0.021613 0.466466 -0.002132 0.000057 -0.000062 0.000000 9 H 0.002314 -0.002132 0.460062 0.002134 -0.000487 0.001577 10 H 0.002201 0.000057 0.002134 0.488039 -0.022514 0.003074 11 H 0.000058 -0.000062 -0.000487 -0.022514 0.512172 -0.000965 12 H 0.000004 0.000000 0.001577 0.003074 -0.000965 0.512172 13 H 0.000054 -0.000009 0.000191 -0.001121 0.003074 -0.022514 14 H 0.000000 0.000000 0.000002 0.000191 0.001577 -0.000487 15 H 0.000000 0.000000 0.000000 -0.000009 0.000000 -0.000062 16 H 0.000000 0.000000 0.000000 0.000054 0.000004 0.000058 13 14 15 16 1 C -0.042665 -0.000070 -0.000068 0.000055 2 C 0.389224 -0.040289 0.002631 -0.001871 3 C 0.000413 -0.000063 0.000001 -0.000002 4 C -0.047386 0.397885 -0.051327 -0.054736 5 C 0.001737 -0.040747 0.396082 0.399774 6 C 0.000842 0.000000 0.000000 0.000000 7 H 0.000054 0.000000 0.000000 0.000000 8 H -0.000009 0.000000 0.000000 0.000000 9 H 0.000191 0.000002 0.000000 0.000000 10 H -0.001121 0.000191 -0.000009 0.000054 11 H 0.003074 0.001577 0.000000 0.000004 12 H -0.022514 -0.000487 -0.000062 0.000058 13 H 0.488039 0.002134 0.000057 0.002201 14 H 0.002134 0.460062 -0.002132 0.002314 15 H 0.000057 -0.002132 0.466466 -0.021613 16 H 0.002201 0.002314 -0.021613 0.468201 Mulliken atomic charges: 1 1 C -0.452674 2 C -0.452674 3 C -0.207061 4 C -0.207061 5 C -0.419507 6 C -0.419507 7 H 0.205563 8 H 0.209976 9 H 0.219624 10 H 0.225731 11 H 0.218349 12 H 0.218349 13 H 0.225731 14 H 0.219624 15 H 0.209976 16 H 0.205563 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008594 2 C -0.008594 3 C 0.012563 4 C 0.012563 5 C -0.003969 6 C -0.003969 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2021 Z= 0.0000 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1936 YY= -37.1319 ZZ= -40.7035 XY= 0.0000 XZ= 1.8687 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1839 YY= 1.8778 ZZ= -1.6938 XY= 0.0000 XZ= 1.8687 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0824 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.8083 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7240 YYZ= 0.0000 XYZ= -5.0246 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3077 YYYY= -120.6301 ZZZZ= -94.9152 XXXY= 0.0000 XXXZ= 41.5649 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.2329 ZZZY= 0.0000 XXYY= -185.2564 XXZZ= -198.7046 YYZZ= -33.6403 XXYZ= 0.0000 YYXZ= -1.9413 ZZXY= 0.0000 N-N= 2.132984406538D+02 E-N=-9.647777831149D+02 KE= 2.312831610993D+02 1|1|UNPC-CH-LAPTOP-27-0|FOpt|RHF|3-21G|C6H10|CAS07|11-Feb-2010|0||# op t hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.480318721, 0.8391647584,-0.3122746316|C,-0.4296984148,1.9521628004,-0.0533137132| C,-2.8813737374,1.399002371,-0.330548991|C,0.9756125754,1.4057047773,- 0.1098107618|C,1.8055575365,1.3630432028,0.9107156027|C,-3.8191830128, 1.1025686842,0.5439471727|H,-3.6471161337,0.4075617375,1.3452489406|H, -4.7984357211,1.539366347,0.4946102|H,-3.0906269493,2.1010333847,-1.12 00700859|H,-1.3882279685,0.0812084838,0.4566682902|H,-1.2630631777,0.3 684448745,-1.2675437471|H,-0.5498126628,2.7282677812,-0.804679064|H,-0 .6206816296,2.3992288014,0.9151433274|H,1.2841873311,1.0159129431,-1.0 652279253|H,2.7927010008,0.9510518712,0.8214232455|H,1.5327791352,1.74 14412714,1.8787719206||Version=IA32W-G09RevA.02|State=1-A|HF=-231.6926 024|RMSD=2.383e-009|RMSF=1.883e-005|Dipole=0.0044489,0.0139862,-0.0781 614|Quadrupole=0.023719,-1.3028586,1.2791396,-1.2794127,-0.3070518,-0. 5557694|PG=C01 [X(C6H10)]||@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 12:40:53 2010.