Entering Link 1 = C:\G09W\l1.exe PID= 2620. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\sl2810\YEAR 3\Computational Labs\MODULE 3\Hexadiene\Optimi sation.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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.02957 -0.05166 -0.00393 H -0.88513 0.40515 -0.96068 C -0.81525 0.76903 1.28142 H -1.45706 0.39771 2.05285 H 0.20454 0.68291 1.59369 C -1.4011 -1.35244 0.07672 H -1.54554 -1.80925 1.03346 H -1.55001 -1.92266 -0.81635 C -1.14493 2.24809 1.00705 H -2.16472 2.33421 0.69477 H -0.50312 2.61941 0.23562 C -0.93061 3.06878 2.2924 H -0.19385 2.76322 3.00564 C -1.67515 4.178 2.52016 H -1.52623 4.74822 3.41323 H -2.41191 4.48356 1.80692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.54 estimate D2E/DX2 ! ! R3 R(1,6) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(3,9) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.4712 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.4712 estimate D2E/DX2 ! ! A6 A(1,3,9) 109.4712 estimate D2E/DX2 ! ! A7 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A9 A(5,3,9) 109.4712 estimate D2E/DX2 ! ! A10 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.0 estimate D2E/DX2 ! ! A12 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A13 A(3,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(3,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(3,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 150.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,3,9) 30.0 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -30.0 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 90.0 estimate D2E/DX2 ! ! D6 D(6,1,3,9) -150.0 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -179.9999 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(3,1,6,7) 0.0001 estimate D2E/DX2 ! ! D10 D(3,1,6,8) -180.0 estimate D2E/DX2 ! ! D11 D(1,3,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(1,3,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(1,3,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(4,3,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(4,3,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(4,3,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(5,3,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(5,3,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(5,3,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(3,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(3,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -0.0002 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.9998 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 -1.029568 -0.051664 -0.003934 2 1 0 -0.885134 0.405146 -0.960680 3 6 0 -0.815246 0.769028 1.281419 4 1 0 -1.457055 0.397709 2.052848 5 1 0 0.204542 0.682907 1.593693 6 6 0 -1.401102 -1.352443 0.076715 7 1 0 -1.545538 -1.809253 1.033461 8 1 0 -1.550013 -1.922664 -0.816354 9 6 0 -1.144932 2.248091 1.007048 10 1 0 -2.164720 2.334212 0.694774 11 1 0 -0.503123 2.619410 0.235619 12 6 0 -0.930610 3.068783 2.292400 13 1 0 -0.193848 2.763221 3.005643 14 6 0 -1.675146 4.177998 2.520159 15 1 0 -1.526234 4.748219 3.413229 16 1 0 -2.411906 4.483561 1.806915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.148263 3.067328 1.070000 0.000000 5 H 2.148263 2.790944 1.070000 1.747303 0.000000 6 C 1.355200 2.105120 2.509019 2.640315 3.003658 7 H 2.105120 3.052261 2.691159 2.432624 3.096369 8 H 2.105120 2.425200 3.490808 3.691219 3.959267 9 C 2.514809 2.708485 1.540000 2.148263 2.148263 10 H 2.732978 2.845902 2.148263 2.468846 3.024610 11 H 2.732978 2.545589 2.148263 3.024610 2.468846 12 C 3.875582 4.204707 2.514809 2.732978 2.732978 13 H 4.204707 4.665845 2.708485 2.845902 2.545589 14 C 4.967682 5.193724 3.727598 3.815302 4.075197 15 H 5.912915 6.197126 4.569911 4.558768 4.778395 16 H 5.075264 5.159853 4.077159 4.203143 4.619117 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 9 C 3.727598 4.077158 4.569911 0.000000 10 H 3.815302 4.203141 4.558768 1.070000 0.000000 11 H 4.075197 4.619116 4.778395 1.070000 1.747303 12 C 4.967682 5.075263 5.912915 1.540000 2.148263 13 H 5.193724 5.159853 6.197126 2.272510 3.067328 14 C 6.052379 6.170433 6.954571 2.509019 2.640315 15 H 6.954571 6.975966 7.898773 3.490808 3.691218 16 H 6.170434 6.399089 6.975968 2.691159 2.432625 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.959267 2.105120 2.425200 1.070000 0.000000 16 H 3.096367 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.903335 0.363799 0.204111 2 1 0 1.917937 1.328173 0.667434 3 6 0 0.609191 -0.470942 0.204111 4 1 0 0.582871 -1.088146 -0.669540 5 1 0 0.582871 -1.088145 1.077763 6 6 0 3.023687 -0.123051 -0.382708 7 1 0 3.009084 -1.087425 -0.846033 8 1 0 3.922865 0.456931 -0.382708 9 6 0 -0.609191 0.470942 0.204111 10 1 0 -0.582871 1.088145 -0.669541 11 1 0 -0.582871 1.088146 1.077762 12 6 0 -1.903335 -0.363798 0.204111 13 1 0 -1.917937 -1.328173 0.667435 14 6 0 -3.023687 0.123050 -0.382708 15 1 0 -3.922865 -0.456932 -0.382708 16 1 0 -3.009085 1.087426 -0.846030 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0999510 1.3136140 1.2848888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 211.0228520591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.680423481 A.U. after 11 cycles Convg = 0.7195D-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 5.279350 0.398170 0.277474 -0.044267 -0.046700 0.540279 2 H 0.398170 0.446715 -0.032732 0.001708 0.001077 -0.038747 3 C 0.277474 -0.032732 5.451894 0.390348 0.385055 -0.085221 4 H -0.044267 0.001708 0.390348 0.482023 -0.022764 -0.000123 5 H -0.046700 0.001077 0.385055 -0.022764 0.500974 -0.001315 6 C 0.540279 -0.038747 -0.085221 -0.000123 -0.001315 5.213507 7 H -0.054058 0.001977 -0.001515 0.001594 0.000265 0.400240 8 H -0.051098 -0.001298 0.002660 0.000062 -0.000060 0.393695 9 C -0.079922 -0.002079 0.235495 -0.043420 -0.047788 0.002988 10 H 0.000213 0.000480 -0.043420 -0.001327 0.003161 0.000156 11 H -0.000954 0.001798 -0.047788 0.003161 -0.001736 0.000064 12 C 0.004623 0.000011 -0.079922 0.000213 -0.000954 -0.000070 13 H 0.000011 0.000002 -0.002079 0.000480 0.001798 -0.000001 14 C -0.000070 -0.000001 0.002988 0.000156 0.000064 0.000000 15 H 0.000000 0.000000 -0.000073 -0.000003 0.000001 0.000000 16 H 0.000000 0.000000 0.000022 0.000007 0.000001 0.000000 7 8 9 10 11 12 1 C -0.054058 -0.051098 -0.079922 0.000213 -0.000954 0.004623 2 H 0.001977 -0.001298 -0.002079 0.000480 0.001798 0.000011 3 C -0.001515 0.002660 0.235495 -0.043420 -0.047788 -0.079922 4 H 0.001594 0.000062 -0.043420 -0.001327 0.003161 0.000213 5 H 0.000265 -0.000060 -0.047788 0.003161 -0.001736 -0.000954 6 C 0.400240 0.393695 0.002988 0.000156 0.000064 -0.000070 7 H 0.462601 -0.018942 0.000022 0.000007 0.000001 0.000000 8 H -0.018942 0.465166 -0.000073 -0.000003 0.000001 0.000000 9 C 0.000022 -0.000073 5.451894 0.390349 0.385055 0.277474 10 H 0.000007 -0.000003 0.390349 0.482023 -0.022764 -0.044267 11 H 0.000001 0.000001 0.385055 -0.022764 0.500974 -0.046700 12 C 0.000000 0.000000 0.277474 -0.044267 -0.046700 5.279350 13 H 0.000000 0.000000 -0.032732 0.001708 0.001077 0.398170 14 C 0.000000 0.000000 -0.085221 -0.000123 -0.001315 0.540279 15 H 0.000000 0.000000 0.002660 0.000062 -0.000060 -0.051098 16 H 0.000000 0.000000 -0.001515 0.001594 0.000265 -0.054058 13 14 15 16 1 C 0.000011 -0.000070 0.000000 0.000000 2 H 0.000002 -0.000001 0.000000 0.000000 3 C -0.002079 0.002988 -0.000073 0.000022 4 H 0.000480 0.000156 -0.000003 0.000007 5 H 0.001798 0.000064 0.000001 0.000001 6 C -0.000001 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C -0.032732 -0.085221 0.002660 -0.001515 10 H 0.001708 -0.000123 0.000062 0.001594 11 H 0.001077 -0.001315 -0.000060 0.000265 12 C 0.398170 0.540279 -0.051098 -0.054058 13 H 0.446715 -0.038747 -0.001298 0.001977 14 C -0.038747 5.213507 0.393695 0.400240 15 H -0.001298 0.393695 0.465166 -0.018942 16 H 0.001977 0.400240 -0.018942 0.462601 Mulliken atomic charges: 1 1 C -0.223050 2 H 0.222919 3 C -0.453186 4 H 0.232151 5 H 0.228921 6 C -0.425453 7 H 0.207809 8 H 0.209889 9 C -0.453186 10 H 0.232151 11 H 0.228921 12 C -0.223050 13 H 0.222919 14 C -0.425453 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 -0.000132 3 C 0.007886 6 C -0.007755 9 C 0.007886 12 C -0.000132 14 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= 6.0353 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1076.4795 YYYY= -105.2096 ZZZZ= -82.5186 XXXY= 23.1747 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= 2.110228520591D+02 E-N=-9.601092190392D+02 KE= 2.311245366589D+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 -0.013514068 -0.052922857 0.027110034 2 1 0.002355354 0.004389134 -0.000803383 3 6 -0.007499663 0.003528157 -0.036287880 4 1 -0.003695502 -0.004473357 0.007102437 5 1 0.010457057 -0.000660012 0.004129906 6 6 0.014044389 0.051299128 -0.011610784 7 1 -0.001951682 -0.004859483 -0.000264307 8 1 -0.001213524 -0.005569657 0.001184051 9 6 0.013166954 -0.002555370 0.034721790 10 1 -0.007926549 0.002478538 -0.003890863 11 1 0.006186769 0.003516760 -0.008729173 12 6 -0.040905652 0.043582182 -0.012072013 13 1 0.003668506 -0.003355254 -0.000861175 14 6 0.033084420 -0.043209730 -0.001412591 15 1 -0.003302033 0.004794603 0.000063755 16 1 -0.002954775 0.004017217 0.001620198 ------------------------------------------------------------------- Cartesian Forces: Max 0.052922857 RMS 0.018669685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042847564 RMS 0.009129283 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 DSYEVD returned Info= 128 IAlg= 4 N= 42 NDim= 42 NE2= 743119 trying DSYEV. 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 0.53930 RFO step: Lambda=-1.52241047D-02 EMin= 2.36824041D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04859795 RMS(Int)= 0.00198804 Iteration 2 RMS(Cart)= 0.00257178 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 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R2 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R3 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R4 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R5 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R6 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349 R7 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 R8 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R9 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495 R10 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097 R11 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052 R12 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952 R13 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369 R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R15 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743 A1 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A2 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A3 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 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 0.01149 0.00000 0.05506 0.05488 1.96551 A7 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A8 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A9 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136 A10 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A11 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A12 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 A13 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476 A14 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135 A15 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551 A16 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287 A17 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512 A18 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296 A19 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793 A20 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133 A21 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392 A22 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756 A23 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034 A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527 D1 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D2 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D3 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D4 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D5 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 D6 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D7 -3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214 D8 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580 D9 0.00000 0.00054 0.00000 0.01344 0.01347 0.01348 D10 -3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177 D11 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D12 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D13 3.14159 -0.00047 0.00000 -0.00706 -0.00700 3.13459 D14 -1.04720 -0.00226 0.00000 -0.02998 -0.03004 -1.07724 D15 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D16 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867 D17 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105 D18 1.04720 0.00262 0.00000 0.03112 0.03114 1.07833 D19 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513 D20 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104 D21 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448 D22 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247 D23 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305 D24 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151 D25 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616 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 0.150782 0.001800 NO RMS Displacement 0.048375 0.001200 NO Predicted change in Energy=-8.187808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016525 -0.100370 0.028043 2 1 0 -0.815754 0.363506 -0.919548 3 6 0 -0.815918 0.760438 1.269926 4 1 0 -1.456908 0.385128 2.056882 5 1 0 0.215461 0.675076 1.596892 6 6 0 -1.409794 -1.353997 0.062273 7 1 0 -1.625328 -1.838785 0.994783 8 1 0 -1.529512 -1.925864 -0.837629 9 6 0 -1.142397 2.257001 1.018026 10 1 0 -2.170521 2.345823 0.692302 11 1 0 -0.498322 2.629938 0.228076 12 6 0 -0.951164 3.116199 2.262499 13 1 0 -0.171230 2.820652 2.939089 14 6 0 -1.675438 4.178010 2.537084 15 1 0 -1.500017 4.759438 3.421593 16 1 0 -2.466264 4.490067 1.882664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073974 0.000000 3 C 1.524304 2.225163 0.000000 4 H 2.132095 3.044779 1.082139 0.000000 5 H 2.140184 2.737326 1.085328 1.758544 0.000000 6 C 1.314311 2.065592 2.506381 2.646741 3.018881 7 H 2.080220 3.028227 2.736203 2.470264 3.173410 8 H 2.084460 2.399454 3.488154 3.704611 3.966952 9 C 2.559903 2.728775 1.552335 2.163804 2.163643 10 H 2.785105 2.891892 2.163804 2.493121 3.050015 11 H 2.786239 2.560180 2.163643 3.050015 2.490910 12 C 3.917062 4.209641 2.559903 2.785105 2.786239 13 H 4.209641 4.619747 2.728775 2.891892 2.560180 14 C 5.003397 5.218985 3.744899 3.829401 4.090233 15 H 5.947073 6.215943 4.592349 4.582455 4.791077 16 H 5.158824 5.254054 4.124224 4.230801 4.671988 6 7 8 9 10 6 C 0.000000 7 H 1.072870 0.000000 8 H 1.072934 1.836980 0.000000 9 C 3.744899 4.124224 4.592350 0.000000 10 H 3.829401 4.230801 4.582455 1.082139 0.000000 11 H 4.090233 4.671988 4.791077 1.085328 1.758544 12 C 5.003397 5.158824 5.947073 1.524304 2.132095 13 H 5.218985 5.254054 6.215943 2.225163 3.044779 14 C 6.066165 6.211524 6.976193 2.506381 2.646741 15 H 6.976192 7.031476 7.926860 3.488154 3.704611 16 H 6.211524 6.445919 7.031477 2.736203 2.470264 11 12 13 14 15 11 H 0.000000 12 C 2.140185 0.000000 13 H 2.737326 1.073974 0.000000 14 C 3.018881 1.314311 2.065592 0.000000 15 H 3.966953 2.084460 2.399454 1.072934 0.000000 16 H 3.173411 2.080220 3.028227 1.072870 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 1.932579 0.317780 0.201834 2 1 0 1.936043 1.259862 0.717479 3 6 0 0.623218 -0.462639 0.206763 4 1 0 0.595454 -1.095147 -0.670841 5 1 0 0.591910 -1.095810 1.087700 6 6 0 3.031428 -0.100163 -0.385759 7 1 0 3.052853 -1.033227 -0.914893 8 1 0 3.934433 0.478552 -0.356471 9 6 0 -0.623218 0.462639 0.206762 10 1 0 -0.595454 1.095147 -0.670841 11 1 0 -0.591910 1.095811 1.087699 12 6 0 -1.932579 -0.317780 0.201834 13 1 0 -1.936043 -1.259862 0.717480 14 6 0 -3.031428 0.100163 -0.385759 15 1 0 -3.934433 -0.478553 -0.356472 16 1 0 -3.052853 1.033226 -0.914893 --------------------------------------------------------------------- Rotational constants (GHZ): 16.6799309 1.2947869 1.2732418 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 211.3483124993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.688587660 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 0.000243204 0.004600343 0.004660110 2 1 0.002101948 0.001941730 -0.000888087 3 6 -0.002778221 0.001190109 -0.006446517 4 1 0.001316704 -0.000164873 0.002895852 5 1 0.000766162 0.000520683 0.000989344 6 6 -0.000684166 0.001380292 -0.000769231 7 1 -0.001130310 -0.003050560 -0.000345522 8 1 -0.000274018 -0.001825154 0.001169102 9 6 0.001344801 -0.001436136 0.006842624 10 1 -0.000433774 0.000316422 -0.003139846 11 1 0.000286704 -0.000339960 -0.001280274 12 6 -0.000704273 -0.004679487 -0.004532713 13 1 0.002746283 -0.001109578 -0.000451640 14 6 0.000259637 -0.001453205 0.000886569 15 1 -0.001372415 0.001542587 -0.000714157 16 1 -0.001688268 0.002566788 0.001124384 ------------------------------------------------------------------- Cartesian Forces: Max 0.006842624 RMS 0.002354371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004871727 RMS 0.001852889 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 ITU= 1 0 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 0.60771 RFO step: Lambda=-2.57020285D-03 EMin= 2.34630954D-03 Quartic linear search produced a step of 0.05576. Iteration 1 RMS(Cart)= 0.12253938 RMS(Int)= 0.00755740 Iteration 2 RMS(Cart)= 0.00997612 RMS(Int)= 0.00004733 Iteration 3 RMS(Cart)= 0.00004252 RMS(Int)= 0.00003335 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R2 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R3 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R4 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R5 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R6 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978 R7 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 R8 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R9 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065 R10 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606 R11 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054 R12 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571 R13 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491 R14 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807 R15 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149 A1 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A2 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A3 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A4 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A5 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A6 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A7 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A8 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A9 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A10 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A11 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A12 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 A13 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693 A14 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811 A15 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702 A16 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832 A17 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609 A18 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563 A19 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675 A20 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737 A21 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890 A22 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504 A23 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812 A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002 D1 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557 D2 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233 D3 0.57104 0.00076 0.00265 0.15880 0.16141 0.73244 D4 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544 D5 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984 D6 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42857 D7 -3.13214 0.00005 0.00053 -0.00230 -0.00184 -3.13398 D8 0.00580 0.00019 0.00032 0.00301 0.00328 0.00907 D9 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778 D10 -3.13177 0.00043 0.00055 0.01881 0.01942 -3.11235 D11 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338 D12 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232 D13 3.13459 0.00093 -0.00039 0.02756 0.02715 -3.12144 D14 -1.07724 -0.00127 -0.00168 -0.01608 -0.01775 -1.09499 D15 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D16 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338 D17 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069 D18 1.07833 0.00046 0.00174 0.01672 0.01847 1.09680 D19 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232 D20 0.57104 0.00076 0.00265 0.15880 0.16141 0.73244 D21 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42857 D22 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557 D23 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544 D24 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233 D25 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984 D26 -3.13177 0.00043 0.00055 0.01882 0.01943 -3.11234 D27 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778 D28 0.00580 0.00019 0.00032 0.00302 0.00328 0.00907 D29 -3.13214 0.00005 0.00053 -0.00231 -0.00184 -3.13398 Item Value Threshold Converged? Maximum Force 0.004872 0.000450 NO RMS Force 0.001853 0.000300 NO Maximum Displacement 0.462792 0.001800 NO RMS Displacement 0.122972 0.001200 NO Predicted change in Energy=-1.761881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959464 -0.102132 0.059790 2 1 0 -0.595569 0.314199 -0.864723 3 6 0 -0.786603 0.773057 1.282717 4 1 0 -1.423073 0.413435 2.084679 5 1 0 0.243854 0.708395 1.625892 6 6 0 -1.489666 -1.305430 0.068027 7 1 0 -1.870227 -1.752944 0.968343 8 1 0 -1.564879 -1.895648 -0.825147 9 6 0 -1.121168 2.253057 0.991268 10 1 0 -2.148267 2.327143 0.649006 11 1 0 -0.479513 2.604721 0.186033 12 6 0 -0.921438 3.132857 2.206770 13 1 0 -0.035893 2.930981 2.786021 14 6 0 -1.727823 4.106743 2.567877 15 1 0 -1.525473 4.718783 3.425918 16 1 0 -2.624431 4.335043 2.020485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077254 0.000000 3 C 1.513732 2.204210 0.000000 4 H 2.140307 3.064895 1.085157 0.000000 5 H 2.134854 2.657665 1.088022 1.753891 0.000000 6 C 1.314955 2.071866 2.507962 2.650626 3.080183 7 H 2.092878 3.042690 2.766541 2.477771 3.310574 8 H 2.089579 2.413411 3.488665 3.717399 4.007511 9 C 2.537856 2.734982 1.545082 2.161227 2.156852 10 H 2.767996 2.958748 2.161227 2.499868 3.049081 11 H 2.751971 2.522707 2.156852 3.049081 2.488474 12 C 3.882798 4.181518 2.537856 2.767996 2.751970 13 H 4.181518 4.526446 2.734983 2.958748 2.522706 14 C 4.959385 5.239096 3.694726 3.737228 4.040249 15 H 5.906979 6.218897 4.550604 4.510591 4.738546 16 H 5.128836 5.348634 4.075495 4.101998 4.640618 6 7 8 9 10 6 C 0.000000 7 H 1.075018 0.000000 8 H 1.073207 1.824885 0.000000 9 C 3.694726 4.075495 4.550604 0.000000 10 H 3.737228 4.101998 4.510590 1.085157 0.000000 11 H 4.040249 4.640618 4.738546 1.088022 1.753891 12 C 4.959385 5.128836 5.906979 1.513732 2.140307 13 H 5.239096 5.348634 6.218897 2.204210 3.064895 14 C 5.966371 6.075748 6.896945 2.507962 2.650626 15 H 6.896945 6.931218 7.862811 3.488665 3.717399 16 H 6.075748 6.224099 6.931217 2.766541 2.477771 11 12 13 14 15 11 H 0.000000 12 C 2.134854 0.000000 13 H 2.657665 1.077254 0.000000 14 C 3.080183 1.314955 2.071866 0.000000 15 H 4.007511 2.089579 2.413411 1.073207 0.000000 16 H 3.310574 2.092878 3.042690 1.075018 1.824885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.923601 0.262277 0.246886 2 1 0 1.969623 1.114793 0.903829 3 6 0 0.604803 -0.480659 0.232758 4 1 0 0.553229 -1.120836 -0.641930 5 1 0 0.544482 -1.118779 1.111938 6 6 0 2.982212 -0.076210 -0.455878 7 1 0 2.974296 -0.915650 -1.127401 8 1 0 3.903110 0.470828 -0.389031 9 6 0 -0.604803 0.480659 0.232759 10 1 0 -0.553229 1.120836 -0.641930 11 1 0 -0.544482 1.118778 1.111938 12 6 0 -1.923601 -0.262278 0.246885 13 1 0 -1.969623 -1.114793 0.903829 14 6 0 -2.982212 0.076210 -0.455878 15 1 0 -3.903110 -0.470828 -0.389031 16 1 0 -2.974296 0.915650 -1.127400 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4937524 1.3154422 1.3105109 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 212.0453771822 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.690652114 A.U. after 12 cycles Convg = 0.3979D-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 0.001795595 0.001815756 0.001174840 2 1 0.000837083 -0.000504477 0.000222165 3 6 -0.001556546 -0.001502006 0.000077719 4 1 0.001120740 -0.000181098 0.000015785 5 1 -0.000132140 0.000313729 -0.000384301 6 6 -0.001559234 -0.000934728 -0.000121054 7 1 0.000227934 0.000097764 -0.000224426 8 1 -0.000411242 0.000018389 -0.000139316 9 6 -0.001763770 0.000932079 0.000839807 10 1 0.000842135 0.000518006 -0.000558195 11 1 0.000182609 -0.000305059 0.000370363 12 6 0.001428465 -0.001262357 -0.002065771 13 1 0.000409230 0.000718389 -0.000566558 14 6 -0.001490447 0.000411321 0.000963750 15 1 -0.000257220 -0.000133147 0.000324052 16 1 0.000326810 -0.000002560 0.000071141 ------------------------------------------------------------------- Cartesian Forces: Max 0.002065771 RMS 0.000884209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001448641 RMS 0.000506107 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= -2.06D-03 DEPred=-1.76D-03 R= 1.17D+00 SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6934D+00 Trust test= 1.17D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00128 0.00237 0.00237 0.01260 0.01318 Eigenvalues --- 0.02681 0.02681 0.02682 0.02768 0.04006 Eigenvalues --- 0.04022 0.05334 0.05344 0.09108 0.09244 Eigenvalues --- 0.12676 0.12710 0.15839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16383 0.20993 0.21969 Eigenvalues --- 0.22000 0.23516 0.27416 0.28519 0.30569 Eigenvalues --- 0.37133 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.37824 Eigenvalues --- 0.53930 0.59953 RFO step: Lambda=-1.35699060D-03 EMin= 1.28323432D-03 Quartic linear search produced a step of 0.82903. Iteration 1 RMS(Cart)= 0.15709835 RMS(Int)= 0.03593912 Iteration 2 RMS(Cart)= 0.06572689 RMS(Int)= 0.00202379 Iteration 3 RMS(Cart)= 0.00318544 RMS(Int)= 0.00004478 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004469 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R2 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R3 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R4 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R5 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R6 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009 R7 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 R8 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R9 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120 R10 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782 R11 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539 R12 2.03571 -0.00010 0.00514 -0.00277 0.00237 2.03809 R13 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767 R14 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897 R15 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206 A1 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A2 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A3 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A4 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A5 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A6 1.95702 -0.00047 -0.00704 0.00200 -0.00506 1.95197 A7 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A8 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A9 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A10 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A11 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A12 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 A13 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907 A14 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912 A15 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197 A16 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863 A17 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894 A18 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398 A19 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633 A20 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766 A21 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916 A22 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999 A23 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499 A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816 D1 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238 D2 -1.37233 0.00050 0.14025 0.12131 0.26156 -1.11077 D3 0.73244 0.00058 0.13381 0.12467 0.25848 0.99092 D4 -0.30544 0.00091 0.13066 0.16492 0.29559 -0.00986 D5 1.74984 0.00080 0.12740 0.16293 0.29034 2.04018 D6 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14132 D7 -3.13398 0.00005 -0.00153 0.01303 0.01150 -3.12248 D8 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 D9 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D10 -3.11235 -0.00051 0.01610 -0.04587 -0.02976 3.14108 D11 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714 D12 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872 D13 -3.12144 0.00026 0.02251 0.00570 0.02820 -3.09325 D14 -1.09499 -0.00011 -0.01471 0.01403 -0.00068 -1.09567 D15 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D16 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714 D17 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152 D18 1.09680 -0.00003 0.01531 0.00368 0.01900 1.11581 D19 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872 D20 0.73244 0.00058 0.13381 0.12467 0.25847 0.99092 D21 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14131 D22 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238 D23 -0.30544 0.00091 0.13066 0.16492 0.29559 -0.00986 D24 -1.37233 0.00050 0.14025 0.12131 0.26156 -1.11077 D25 1.74984 0.00080 0.12740 0.16293 0.29035 2.04018 D26 -3.11234 -0.00051 0.01611 -0.04588 -0.02976 3.14108 D27 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935 D28 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925 D29 -3.13398 0.00005 -0.00153 0.01304 0.01150 -3.12248 Item Value Threshold Converged? Maximum Force 0.001449 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.702623 0.001800 NO RMS Displacement 0.217014 0.001200 NO Predicted change in Energy=-1.876775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854426 -0.130198 0.123609 2 1 0 -0.263147 0.143150 -0.735957 3 6 0 -0.721846 0.793218 1.305519 4 1 0 -1.359399 0.463168 2.119637 5 1 0 0.303929 0.760697 1.669583 6 6 0 -1.622378 -1.198257 0.074061 7 1 0 -2.242039 -1.499725 0.899562 8 1 0 -1.676720 -1.820726 -0.799083 9 6 0 -1.073942 2.252117 0.937521 10 1 0 -2.098813 2.296827 0.582786 11 1 0 -0.436536 2.570107 0.113865 12 6 0 -0.877110 3.186561 2.101676 13 1 0 0.115454 3.185065 2.523574 14 6 0 -1.804881 3.963566 2.619809 15 1 0 -1.605677 4.610898 3.452924 16 1 0 -2.812100 3.985794 2.243869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078510 0.000000 3 C 1.505718 2.191032 0.000000 4 H 2.142711 3.075484 1.085447 0.000000 5 H 2.127326 2.547463 1.088951 1.748637 0.000000 6 C 1.316418 2.074370 2.508669 2.648372 3.177082 7 H 2.098375 3.047945 2.780895 2.473982 3.490615 8 H 2.094138 2.420534 3.489103 3.719650 4.084242 9 C 2.527066 2.811701 1.545245 2.163151 2.158420 10 H 2.765826 3.122031 2.163151 2.504186 3.051883 11 H 2.732467 2.577282 2.158420 3.051883 2.498502 12 C 3.861885 4.206122 2.527066 2.765826 2.732467 13 H 4.206122 4.474498 2.811701 3.122031 2.577282 14 C 4.888075 5.313538 3.598809 3.563904 3.950744 15 H 5.841807 6.269760 4.468466 4.363711 4.653058 16 H 5.026866 5.490213 3.929658 3.812436 4.521138 6 7 8 9 10 6 C 0.000000 7 H 1.075320 0.000000 8 H 1.073686 1.818797 0.000000 9 C 3.598810 3.929658 4.468466 0.000000 10 H 3.563904 3.812436 4.363711 1.085447 0.000000 11 H 3.950744 4.521139 4.653058 1.088951 1.748637 12 C 4.888075 5.026866 5.841807 1.505718 2.142711 13 H 5.313538 5.490213 6.269760 2.191032 3.075484 14 C 5.758347 5.744380 6.720364 2.508669 2.648372 15 H 6.720363 6.653144 7.710409 3.489103 3.719650 16 H 5.744380 5.676536 6.653145 2.780895 2.473982 11 12 13 14 15 11 H 0.000000 12 C 2.127326 0.000000 13 H 2.547463 1.078510 0.000000 14 C 3.177082 1.316418 2.074370 0.000000 15 H 4.084242 2.094138 2.420534 1.073686 0.000000 16 H 3.490615 2.098375 3.047945 1.075320 1.818797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.925567 -0.319525 0.143979 2 1 0 2.085300 -1.152294 0.810436 3 6 0 0.573476 -0.285742 -0.517756 4 1 0 0.483463 0.588344 -1.154989 5 1 0 0.468412 -1.160226 -1.158110 6 6 0 2.879057 0.572069 -0.025945 7 1 0 2.758927 1.427466 -0.666397 8 1 0 3.825883 0.495902 0.474574 9 6 0 -0.573476 -0.285743 0.517756 10 1 0 -0.483463 0.588343 1.154990 11 1 0 -0.468412 -1.160226 1.158110 12 6 0 -1.925567 -0.319525 -0.143979 13 1 0 -2.085300 -1.152294 -0.810437 14 6 0 -2.879057 0.572069 0.025945 15 1 0 -3.825883 0.495902 -0.474574 16 1 0 -2.758927 1.427466 0.666397 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3129473 1.3832624 1.3538269 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 212.9139741976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692267176 A.U. after 13 cycles Convg = 0.7715D-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 0.000008781 -0.000574390 -0.002460923 2 1 -0.000077118 -0.001304258 0.000559734 3 6 0.000990649 -0.002395386 0.004458879 4 1 -0.000103644 0.000198751 -0.001243762 5 1 -0.000534953 0.000703011 -0.000588599 6 6 -0.001690834 -0.000079078 -0.000129097 7 1 0.001283689 0.000834592 0.000625280 8 1 0.000678082 0.000698975 -0.000405529 9 6 -0.002170982 0.002192839 -0.004132743 10 1 0.000599502 -0.000113638 0.001106752 11 1 0.000079834 -0.000781147 0.000714340 12 6 0.001058677 0.000757558 0.002165979 13 1 -0.000746967 0.001162830 -0.000332018 14 6 -0.001327294 -0.000439001 0.000963170 15 1 0.000967974 -0.000416431 -0.000049347 16 1 0.000984604 -0.000445226 -0.001252115 ------------------------------------------------------------------- Cartesian Forces: Max 0.004458879 RMS 0.001361094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002131329 RMS 0.000775751 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= -1.62D-03 DEPred=-1.88D-03 R= 8.61D-01 SS= 1.41D+00 RLast= 9.64D-01 DXNew= 1.4270D+00 2.8910D+00 Trust test= 8.61D-01 RLast= 9.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00171 0.00237 0.00238 0.01265 0.01350 Eigenvalues --- 0.02681 0.02682 0.02718 0.02773 0.04007 Eigenvalues --- 0.04075 0.05333 0.05420 0.09075 0.09264 Eigenvalues --- 0.12693 0.12705 0.15972 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16792 0.21424 0.21940 Eigenvalues --- 0.22000 0.23514 0.27629 0.28519 0.30659 Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.37767 Eigenvalues --- 0.53930 0.60697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.04503449D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28166 -0.28166 Iteration 1 RMS(Cart)= 0.10733770 RMS(Int)= 0.00574851 Iteration 2 RMS(Cart)= 0.00786855 RMS(Int)= 0.00004385 Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00004015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004015 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R2 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R3 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R4 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R5 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R6 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660 R7 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 R8 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R9 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880 R10 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601 R11 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828 R12 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655 R13 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619 R14 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867 R15 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112 A1 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A2 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A3 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214 A4 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A5 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91126 A6 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A7 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A8 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A9 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A10 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A11 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A12 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 A13 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444 A14 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847 A15 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501 A16 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511 A17 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798 A18 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127 A19 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279 A20 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18215 A21 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825 A22 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773 A23 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922 A24 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609 D1 3.12238 -0.00010 0.07515 0.06361 0.13877 -3.02204 D2 -1.11077 0.00054 0.07367 0.07683 0.15053 -0.96024 D3 0.99092 0.00038 0.07280 0.07731 0.15012 1.14104 D4 -0.00986 -0.00018 0.08325 0.04490 0.12813 0.11827 D5 2.04018 0.00046 0.08178 0.05811 0.13989 2.18007 D6 -2.14132 0.00030 0.08091 0.05860 0.13948 -2.00184 D7 -3.12248 -0.00066 0.00324 -0.03698 -0.03371 3.12699 D8 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 D9 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327 D10 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614 D11 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148 D12 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918 D13 -3.09325 -0.00043 0.00794 0.00731 0.01527 -3.07797 D14 -1.09567 0.00060 -0.00019 0.03363 0.03341 -1.06225 D15 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10292 D16 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148 D17 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10291 D18 1.11581 -0.00003 0.00535 0.01844 0.02380 1.13961 D19 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918 D20 0.99092 0.00038 0.07280 0.07731 0.15012 1.14104 D21 -2.14131 0.00030 0.08091 0.05860 0.13948 -2.00184 D22 3.12238 -0.00010 0.07515 0.06361 0.13877 -3.02204 D23 -0.00986 -0.00018 0.08325 0.04489 0.12813 0.11827 D24 -1.11077 0.00054 0.07367 0.07683 0.15053 -0.96024 D25 2.04018 0.00046 0.08178 0.05811 0.13988 2.18007 D26 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614 D27 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327 D28 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412 D29 -3.12248 -0.00066 0.00324 -0.03698 -0.03372 3.12699 Item Value Threshold Converged? Maximum Force 0.002131 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.352841 0.001800 NO RMS Displacement 0.106915 0.001200 NO Predicted change in Energy=-3.230934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812674 -0.146072 0.154744 2 1 0 -0.113686 0.025306 -0.647425 3 6 0 -0.699708 0.801150 1.321706 4 1 0 -1.351517 0.487245 2.129202 5 1 0 0.319562 0.789104 1.702069 6 6 0 -1.679621 -1.131419 0.063137 7 1 0 -2.384547 -1.344381 0.846064 8 1 0 -1.712798 -1.780457 -0.791328 9 6 0 -1.061669 2.250091 0.911826 10 1 0 -2.089745 2.275660 0.568538 11 1 0 -0.431313 2.545280 0.075615 12 6 0 -0.863838 3.211879 2.055336 13 1 0 0.155481 3.335431 2.382680 14 6 0 -1.824961 3.883455 2.652100 15 1 0 -1.626225 4.560910 3.460815 16 1 0 -2.852373 3.799079 2.347875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077696 0.000000 3 C 1.507246 2.196094 0.000000 4 H 2.142411 3.074942 1.084177 0.000000 5 H 2.133243 2.508229 1.087995 1.751018 0.000000 6 C 1.315636 2.072454 2.505803 2.645061 3.220441 7 H 2.093956 3.043577 2.769155 2.463422 3.549184 8 H 2.092006 2.416330 3.486539 3.715170 4.117057 9 C 2.525227 2.877429 1.548692 2.161861 2.160270 10 H 2.768921 3.232254 2.161861 2.485776 3.049508 11 H 2.719389 2.640822 2.160270 3.049508 2.508649 12 C 3.858848 4.245220 2.525226 2.768920 2.719388 13 H 4.245219 4.495655 2.877429 3.232253 2.640821 14 C 4.847536 5.357298 3.540727 3.468691 3.882852 15 H 5.809273 6.303738 4.423801 4.294579 4.594104 16 H 4.953222 5.541984 3.830739 3.642613 4.420201 6 7 8 9 10 6 C 0.000000 7 H 1.074824 0.000000 8 H 1.073527 1.822762 0.000000 9 C 3.540727 3.830739 4.423802 0.000000 10 H 3.468691 3.642612 4.294579 1.084177 0.000000 11 H 3.882853 4.420201 4.594104 1.087995 1.751018 12 C 4.847536 4.953221 5.809273 1.507246 2.142411 13 H 5.357297 5.541983 6.303737 2.196094 3.074942 14 C 5.645602 5.559242 6.629455 2.505803 2.645061 15 H 6.629455 6.502648 7.635519 3.486539 3.715170 16 H 5.559243 5.378613 6.502649 2.769155 2.463422 11 12 13 14 15 11 H 0.000000 12 C 2.133243 0.000000 13 H 2.508229 1.077696 0.000000 14 C 3.220441 1.315636 2.072454 0.000000 15 H 4.117057 2.092006 2.416330 1.073527 0.000000 16 H 3.549184 2.093956 3.043577 1.074824 1.822762 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.927620 -0.347072 0.083407 2 1 0 2.159731 -1.250540 0.623128 3 6 0 0.555722 -0.302451 -0.539244 4 1 0 0.449210 0.580816 -1.158870 5 1 0 0.420034 -1.169808 -1.181906 6 6 0 2.822790 0.614109 0.007904 7 1 0 2.636286 1.524955 -0.531377 8 1 0 3.789021 0.527060 0.467557 9 6 0 -0.555722 -0.302451 0.539245 10 1 0 -0.449211 0.580816 1.158870 11 1 0 -0.420034 -1.169807 1.181906 12 6 0 -1.927620 -0.347072 -0.083407 13 1 0 -2.159731 -1.250540 -0.623129 14 6 0 -2.822790 0.614109 -0.007904 15 1 0 -3.789021 0.527060 -0.467557 16 1 0 -2.636287 1.524954 0.531378 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5002100 1.4220087 1.3773748 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 213.3721912918 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692525849 A.U. after 12 cycles Convg = 0.3324D-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 0.001923923 -0.000969896 -0.000442918 2 1 -0.000829778 0.000217695 -0.000146388 3 6 0.000423925 -0.001054670 0.001658801 4 1 -0.000183292 0.000129169 -0.000501555 5 1 -0.000548039 -0.000010275 -0.000432069 6 6 -0.000186813 -0.001365390 0.000517342 7 1 -0.000005775 0.000641886 0.000000400 8 1 -0.000213927 0.000620906 -0.000389854 9 6 -0.000813679 0.000987720 -0.001551074 10 1 0.000142554 -0.000136166 0.000512801 11 1 -0.000230396 -0.000123322 0.000647202 12 6 0.001476003 0.001553530 -0.000496621 13 1 -0.000530245 -0.000451158 0.000522225 14 6 -0.000833429 0.001190370 -0.000235529 15 1 0.000214595 -0.000620827 0.000389704 16 1 0.000194373 -0.000609572 -0.000052469 ------------------------------------------------------------------- Cartesian Forces: Max 0.001923923 RMS 0.000752518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001833918 RMS 0.000448557 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= -2.59D-04 DEPred=-3.23D-04 R= 8.01D-01 SS= 1.41D+00 RLast= 4.99D-01 DXNew= 2.4000D+00 1.4984D+00 Trust test= 8.01D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00188 0.00237 0.00238 0.01261 0.01509 Eigenvalues --- 0.02673 0.02681 0.02682 0.03334 0.04068 Eigenvalues --- 0.04070 0.05324 0.05359 0.08987 0.09165 Eigenvalues --- 0.12639 0.12639 0.15447 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16084 0.20735 0.21946 Eigenvalues --- 0.22000 0.23423 0.27438 0.28519 0.30016 Eigenvalues --- 0.36862 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37241 0.37255 0.37593 Eigenvalues --- 0.53930 0.60547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.23015173D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81105 0.22206 -0.03311 Iteration 1 RMS(Cart)= 0.01280106 RMS(Int)= 0.00012291 Iteration 2 RMS(Cart)= 0.00018280 RMS(Int)= 0.00003524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003524 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R2 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R3 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R4 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R5 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R6 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153 R7 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 R8 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R9 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786 R10 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411 R11 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181 R12 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554 R13 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709 R14 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836 R15 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089 A1 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A2 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A3 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A4 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A5 1.91126 -0.00013 -0.00143 0.00303 0.00160 1.91287 A6 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A7 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A8 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A9 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A10 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A11 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A12 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 A13 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225 A14 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833 A15 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401 A16 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881 A17 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619 A18 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287 A19 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663 A20 2.18215 -0.00079 0.00138 -0.00595 -0.00468 2.17747 A21 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878 A22 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666 A23 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645 A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007 D1 -3.02204 -0.00042 -0.01739 -0.00460 -0.02200 -3.04403 D2 -0.96024 -0.00032 -0.01978 0.00223 -0.01756 -0.97780 D3 1.14104 -0.00029 -0.01981 0.00250 -0.01731 1.12373 D4 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434 D5 2.18007 0.00023 -0.01682 0.02732 0.01051 2.19057 D6 -2.00184 0.00026 -0.01684 0.02758 0.01075 -1.99108 D7 3.12699 0.00063 0.00675 0.01434 0.02107 -3.13512 D8 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 D9 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D10 -3.13614 -0.00088 -0.00211 -0.02736 -0.02946 3.11759 D11 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225 D12 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154 D13 -3.07797 -0.00012 -0.00195 -0.00168 -0.00363 -3.08160 D14 -1.06225 0.00019 -0.00634 0.01150 0.00517 -1.05709 D15 -3.10292 0.00004 -0.00510 0.00714 0.00204 -3.10088 D16 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225 D17 -3.10291 0.00004 -0.00510 0.00714 0.00204 -3.10088 D18 1.13961 -0.00010 -0.00387 0.00278 -0.00109 1.13852 D19 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154 D20 1.14104 -0.00029 -0.01981 0.00250 -0.01731 1.12373 D21 -2.00184 0.00026 -0.01684 0.02758 0.01075 -1.99108 D22 -3.02204 -0.00042 -0.01739 -0.00460 -0.02200 -3.04403 D23 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434 D24 -0.96024 -0.00032 -0.01978 0.00223 -0.01756 -0.97780 D25 2.18007 0.00023 -0.01682 0.02732 0.01051 2.19057 D26 -3.13614 -0.00088 -0.00211 -0.02737 -0.02946 3.11759 D27 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134 D28 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381 D29 3.12699 0.00063 0.00675 0.01434 0.02108 -3.13512 Item Value Threshold Converged? Maximum Force 0.001834 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.042801 0.001800 NO RMS Displacement 0.012897 0.001200 NO Predicted change in Energy=-8.918527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.804811 -0.150441 0.158410 2 1 0 -0.119900 0.025255 -0.654183 3 6 0 -0.690826 0.802385 1.323118 4 1 0 -1.345377 0.492483 2.129275 5 1 0 0.327437 0.793234 1.703385 6 6 0 -1.681555 -1.128185 0.071844 7 1 0 -2.384658 -1.330497 0.859052 8 1 0 -1.735447 -1.765974 -0.789796 9 6 0 -1.054809 2.251559 0.906063 10 1 0 -2.083191 2.272601 0.564956 11 1 0 -0.424320 2.543702 0.070191 12 6 0 -0.860668 3.218142 2.048622 13 1 0 0.153818 3.334131 2.391615 14 6 0 -1.829872 3.879046 2.645284 15 1 0 -1.640809 4.540035 3.469573 16 1 0 -2.854644 3.784785 2.335546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077163 0.000000 3 C 1.509111 2.199911 0.000000 4 H 2.142399 3.076969 1.083681 0.000000 5 H 2.135288 2.519530 1.086989 1.752181 0.000000 6 C 1.316114 2.072753 2.504861 2.640569 3.223325 7 H 2.092689 3.042544 2.762899 2.452922 3.546631 8 H 2.091679 2.415964 3.485987 3.711301 4.125650 9 C 2.528060 2.874865 1.551298 2.162181 2.161721 10 H 2.769597 3.223565 2.162181 2.481993 3.048881 11 H 2.722309 2.638175 2.161721 3.048881 2.509303 12 C 3.863078 4.248343 2.528059 2.769597 2.722308 13 H 4.248343 4.505604 2.874865 3.223565 2.638174 14 C 4.844797 5.353708 3.537145 3.459742 3.881159 15 H 5.802005 6.300934 4.413589 4.273916 4.586059 16 H 4.942442 5.527329 3.821234 3.627629 4.413008 6 7 8 9 10 6 C 0.000000 7 H 1.074700 0.000000 8 H 1.073360 1.824778 0.000000 9 C 3.537145 3.821234 4.413589 0.000000 10 H 3.459742 3.627629 4.273917 1.083681 0.000000 11 H 3.881159 4.413009 4.586059 1.086989 1.752181 12 C 4.844797 4.942442 5.802005 1.509111 2.142399 13 H 5.353708 5.527328 6.300933 2.199911 3.076969 14 C 5.631781 5.535138 6.608702 2.504861 2.640569 15 H 6.608702 6.467710 7.610317 3.485987 3.711301 16 H 5.535138 5.344813 6.467711 2.762899 2.452922 11 12 13 14 15 11 H 0.000000 12 C 2.135289 0.000000 13 H 2.519530 1.077163 0.000000 14 C 3.223325 1.316114 2.072753 0.000000 15 H 4.125650 2.091679 2.415964 1.073360 0.000000 16 H 3.546631 2.092689 3.042544 1.074700 1.824778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929942 -0.350595 0.078521 2 1 0 2.161870 -1.244121 0.633589 3 6 0 0.554924 -0.308449 -0.541932 4 1 0 0.446193 0.576420 -1.158008 5 1 0 0.417514 -1.175346 -1.183145 6 6 0 2.815884 0.619986 0.006152 7 1 0 2.618706 1.528486 -0.533042 8 1 0 3.774208 0.548915 0.484343 9 6 0 -0.554924 -0.308450 0.541932 10 1 0 -0.446193 0.576419 1.158009 11 1 0 -0.417514 -1.175348 1.183145 12 6 0 -1.929942 -0.350595 -0.078522 13 1 0 -2.161870 -1.244120 -0.633590 14 6 0 -2.815884 0.619986 -0.006152 15 1 0 -3.774207 0.548915 -0.484343 16 1 0 -2.618706 1.528485 0.533043 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3517459 1.4261406 1.3802677 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 213.3581618297 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692591466 A.U. after 10 cycles Convg = 0.2732D-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 -0.000500738 0.000524863 -0.000264608 2 1 0.000098810 -0.000123093 0.000195812 3 6 0.000572481 -0.000706260 0.000452735 4 1 -0.000020503 -0.000058188 -0.000094582 5 1 -0.000073424 -0.000007886 0.000014223 6 6 -0.000237968 0.000141891 -0.000066780 7 1 0.000180943 -0.000044300 0.000039923 8 1 0.000157724 -0.000176168 0.000085999 9 6 0.000017395 0.000807497 -0.000615729 10 1 0.000012629 0.000056834 0.000096755 11 1 -0.000068925 -0.000016543 0.000025116 12 6 -0.000109716 -0.000629643 0.000433302 13 1 -0.000056180 0.000130420 -0.000207603 14 6 -0.000114999 -0.000202490 0.000164325 15 1 0.000029867 0.000208374 -0.000137841 16 1 0.000112606 0.000094694 -0.000121048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000807497 RMS 0.000280641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000558695 RMS 0.000130256 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= -6.56D-05 DEPred=-8.92D-05 R= 7.36D-01 SS= 1.41D+00 RLast= 7.59D-02 DXNew= 2.5200D+00 2.2774D-01 Trust test= 7.36D-01 RLast= 7.59D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00213 0.00237 0.00239 0.01260 0.01677 Eigenvalues --- 0.02676 0.02681 0.02681 0.03854 0.04084 Eigenvalues --- 0.04224 0.05199 0.05367 0.08968 0.09141 Eigenvalues --- 0.12530 0.12626 0.14603 0.15996 0.16000 Eigenvalues --- 0.16000 0.16017 0.16035 0.20308 0.21954 Eigenvalues --- 0.22001 0.23439 0.27717 0.28519 0.28936 Eigenvalues --- 0.36564 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37255 0.37556 Eigenvalues --- 0.53930 0.60468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.20971058D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80236 0.21941 -0.10375 0.08198 Iteration 1 RMS(Cart)= 0.01599671 RMS(Int)= 0.00012559 Iteration 2 RMS(Cart)= 0.00022321 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001042 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R2 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R3 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R4 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R5 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R6 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336 R7 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 R8 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R9 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776 R10 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384 R11 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181 R12 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521 R13 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728 R14 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841 R15 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067 A1 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A2 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A3 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A4 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A5 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A6 1.94401 -0.00020 0.00046 -0.00047 -0.00002 1.94399 A7 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A8 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A9 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A10 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A11 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A12 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 A13 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270 A14 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899 A15 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399 A16 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913 A17 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465 A18 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304 A19 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681 A20 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710 A21 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914 A22 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684 A23 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588 A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046 D1 -3.04403 0.00007 -0.01450 0.00073 -0.01377 -3.05780 D2 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200 D3 1.12373 0.00009 -0.01450 0.00123 -0.01327 1.11045 D4 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143 D5 2.19057 -0.00013 -0.02283 -0.00050 -0.02334 2.16723 D6 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350 D7 -3.13512 -0.00025 -0.00584 0.00013 -0.00572 -3.14083 D8 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 D9 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756 D10 3.11759 0.00033 0.00839 0.00071 0.00911 3.12669 D11 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529 D12 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950 D13 -3.08160 -0.00012 -0.00126 -0.00734 -0.00860 -3.09020 D14 -1.05709 0.00010 -0.00024 -0.00509 -0.00533 -1.06241 D15 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D16 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529 D17 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720 D18 1.13852 -0.00003 -0.00082 -0.00650 -0.00733 1.13119 D19 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950 D20 1.12373 0.00009 -0.01450 0.00123 -0.01327 1.11045 D21 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350 D22 -3.04403 0.00007 -0.01450 0.00074 -0.01377 -3.05780 D23 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143 D24 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200 D25 2.19057 -0.00013 -0.02283 -0.00050 -0.02334 2.16723 D26 3.11759 0.00033 0.00839 0.00071 0.00911 3.12669 D27 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756 D28 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342 D29 -3.13512 -0.00025 -0.00584 0.00013 -0.00572 -3.14083 Item Value Threshold Converged? Maximum Force 0.000559 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.046280 0.001800 NO RMS Displacement 0.015991 0.001200 NO Predicted change in Energy=-1.101864D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813510 -0.146345 0.150002 2 1 0 -0.141062 0.039047 -0.670574 3 6 0 -0.691056 0.800547 1.318688 4 1 0 -1.343262 0.487562 2.125482 5 1 0 0.328662 0.786203 1.694456 6 6 0 -1.677700 -1.136203 0.074052 7 1 0 -2.364438 -1.350926 0.872187 8 1 0 -1.733701 -1.774607 -0.787033 9 6 0 -1.053352 2.253607 0.910154 10 1 0 -2.081112 2.278241 0.567590 11 1 0 -0.421049 2.551505 0.077878 12 6 0 -0.862228 3.212285 2.059864 13 1 0 0.149179 3.315911 2.415136 14 6 0 -1.830347 3.887644 2.642143 15 1 0 -1.643458 4.548514 3.467059 16 1 0 -2.851199 3.809275 2.315872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076987 0.000000 3 C 1.509114 2.199896 0.000000 4 H 2.141261 3.076424 1.083627 0.000000 5 H 2.135308 2.524332 1.086845 1.752227 0.000000 6 C 1.316212 2.072905 2.504713 2.637581 3.216651 7 H 2.092354 3.042291 2.761957 2.448181 3.535001 8 H 2.091895 2.416485 3.486056 3.708450 4.119330 9 C 2.528858 2.869712 1.552270 2.163327 2.162953 10 H 2.767637 3.211049 2.163327 2.485555 3.050085 11 H 2.727199 2.636478 2.162953 3.050085 2.508322 12 C 3.863980 4.247919 2.528858 2.767637 2.727199 13 H 4.247919 4.510397 2.869713 3.211049 2.636478 14 C 4.849515 5.351587 3.546786 3.473435 3.895943 15 H 5.808044 6.301785 4.423779 4.287339 4.602865 16 H 4.948748 5.520718 3.835758 3.652931 4.431325 6 7 8 9 10 6 C 0.000000 7 H 1.074585 0.000000 8 H 1.073389 1.824923 0.000000 9 C 3.546786 3.835759 4.423780 0.000000 10 H 3.473435 3.652931 4.287339 1.083627 0.000000 11 H 3.895943 4.431326 4.602865 1.086845 1.752227 12 C 4.849515 4.948748 5.808045 1.509114 2.141261 13 H 5.351587 5.520718 6.301785 2.199896 3.076424 14 C 5.644239 5.555233 6.620399 2.504713 2.637581 15 H 6.620399 6.485103 7.621503 3.486056 3.708450 16 H 5.555233 5.380413 6.485103 2.761957 2.448181 11 12 13 14 15 11 H 0.000000 12 C 2.135308 0.000000 13 H 2.524331 1.076987 0.000000 14 C 3.216651 1.316212 2.072905 0.000000 15 H 4.119330 2.091895 2.416485 1.073389 0.000000 16 H 3.535001 2.092354 3.042291 1.074585 1.824923 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929851 -0.345847 0.090893 2 1 0 2.156211 -1.231201 0.660814 3 6 0 0.558791 -0.309741 -0.538645 4 1 0 0.452832 0.573569 -1.157341 5 1 0 0.428354 -1.178357 -1.178742 6 6 0 2.822120 0.617563 0.000835 7 1 0 2.631688 1.515397 -0.558060 8 1 0 3.780485 0.548743 0.479336 9 6 0 -0.558791 -0.309741 0.538645 10 1 0 -0.452832 0.573568 1.157342 11 1 0 -0.428354 -1.178357 1.178742 12 6 0 -1.929851 -0.345847 -0.090893 13 1 0 -2.156211 -1.231201 -0.660815 14 6 0 -2.822119 0.617563 -0.000835 15 1 0 -3.780484 0.548743 -0.479336 16 1 0 -2.631687 1.515397 0.558061 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4161106 1.4212904 1.3769493 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 213.2745551295 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692601805 A.U. after 10 cycles Convg = 0.2311D-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 -0.000103169 -0.000032493 0.000110567 2 1 0.000031932 0.000017399 -0.000008044 3 6 -0.000044276 -0.000192276 -0.000110602 4 1 -0.000018143 0.000049087 0.000007868 5 1 0.000042161 0.000066222 -0.000018902 6 6 0.000078641 0.000119253 -0.000022877 7 1 -0.000002749 -0.000007072 -0.000007902 8 1 0.000003494 -0.000009931 0.000012399 9 6 -0.000040211 0.000177781 0.000133949 10 1 -0.000003365 -0.000052779 -0.000001922 11 1 0.000064098 -0.000047986 -0.000010467 12 6 -0.000148770 -0.000010756 -0.000040948 13 1 0.000035243 -0.000005865 -0.000010521 14 6 0.000112035 -0.000086550 -0.000029788 15 1 -0.000006453 0.000009434 -0.000011591 16 1 -0.000000466 0.000006532 0.000008781 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192276 RMS 0.000066806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000127960 RMS 0.000038805 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= -1.03D-05 DEPred=-1.10D-05 R= 9.38D-01 SS= 1.41D+00 RLast= 7.08D-02 DXNew= 2.5200D+00 2.1235D-01 Trust test= 9.38D-01 RLast= 7.08D-02 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00244 0.01260 0.01692 Eigenvalues --- 0.02681 0.02681 0.02686 0.03875 0.04085 Eigenvalues --- 0.04498 0.05159 0.05365 0.08970 0.09199 Eigenvalues --- 0.12626 0.12673 0.15256 0.15957 0.15998 Eigenvalues --- 0.16000 0.16000 0.16075 0.20659 0.21954 Eigenvalues --- 0.22000 0.23445 0.27345 0.28519 0.28992 Eigenvalues --- 0.36648 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37265 0.37582 Eigenvalues --- 0.53930 0.60536 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.42033578D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05659 -0.01637 0.00543 Iteration 1 RMS(Cart)= 0.00331421 RMS(Int)= 0.00000560 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000178 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R2 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R3 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R4 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R5 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R6 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342 R7 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 R8 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R9 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776 R10 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391 R11 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137 R12 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528 R13 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706 R14 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841 R15 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067 A1 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A2 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A3 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A4 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A5 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A6 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A7 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A8 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A9 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A10 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A11 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A12 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 A13 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246 A14 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849 A15 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384 A16 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942 A17 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520 A18 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310 A19 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655 A20 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734 A21 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916 A22 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690 A23 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593 A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036 D1 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05448 D2 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796 D3 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381 D4 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504 D5 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156 D6 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986 D7 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 D8 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 D9 -0.01756 0.00000 -0.00051 0.00021 -0.00029 -0.01786 D10 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 D11 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759 D12 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713 D13 -3.09020 0.00003 0.00183 0.00089 0.00272 -3.08747 D14 -1.06241 -0.00002 0.00116 0.00073 0.00188 -1.06053 D15 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D16 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759 D17 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525 D18 1.13119 0.00001 0.00162 0.00041 0.00202 1.13321 D19 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713 D20 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381 D21 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986 D22 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05448 D23 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504 D24 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796 D25 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156 D26 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670 D27 -0.01756 0.00000 -0.00051 0.00021 -0.00030 -0.01786 D28 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373 D29 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083 Item Value Threshold Converged? Maximum Force 0.000128 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.010509 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-5.428417D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812101 -0.146824 0.151555 2 1 0 -0.136263 0.036788 -0.666680 3 6 0 -0.691892 0.800614 1.319726 4 1 0 -1.344905 0.488151 2.126072 5 1 0 0.327489 0.787645 1.696570 6 6 0 -1.678014 -1.134812 0.072935 7 1 0 -2.368116 -1.347753 0.868638 8 1 0 -1.732086 -1.773706 -0.787908 9 6 0 -1.054525 2.253194 0.909672 10 1 0 -2.082553 2.277123 0.567852 11 1 0 -0.422607 2.549594 0.076519 12 6 0 -0.862014 3.213042 2.057863 13 1 0 0.150413 3.319205 2.409575 14 6 0 -1.829611 3.886326 2.643143 15 1 0 -1.641435 4.548238 3.466929 16 1 0 -2.851415 3.805434 2.320497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077023 0.000000 3 C 1.508878 2.199537 0.000000 4 H 2.141446 3.076363 1.083630 0.000000 5 H 2.135174 2.522658 1.086884 1.752447 0.000000 6 C 1.316095 2.072842 2.504555 2.638246 3.217774 7 H 2.092276 3.042256 2.762007 2.449213 3.537185 8 H 2.091820 2.416451 3.485864 3.709069 4.120073 9 C 2.528556 2.870636 1.552300 2.163176 2.162639 10 H 2.768189 3.214221 2.163176 2.484471 3.049729 11 H 2.725436 2.636006 2.162639 3.049729 2.508320 12 C 3.863315 4.247169 2.528556 2.768189 2.725436 13 H 4.247169 4.507748 2.870636 3.214221 2.636006 14 C 4.848673 5.351756 3.545060 3.471296 3.892416 15 H 5.807160 6.301226 4.422307 4.286039 4.599227 16 H 4.948075 5.522496 3.833278 3.648526 4.427388 6 7 8 9 10 6 C 0.000000 7 H 1.074583 0.000000 8 H 1.073388 1.824860 0.000000 9 C 3.545060 3.833278 4.422307 0.000000 10 H 3.471296 3.648526 4.286039 1.083630 0.000000 11 H 3.892416 4.427388 4.599227 1.086884 1.752447 12 C 4.848673 4.948075 5.807160 1.508878 2.141446 13 H 5.351756 5.522497 6.301226 2.199537 3.076363 14 C 5.642763 5.552876 6.619485 2.504555 2.638246 15 H 6.619485 6.483971 7.620947 3.485864 3.709069 16 H 5.552876 5.375575 6.483971 2.762007 2.449213 11 12 13 14 15 11 H 0.000000 12 C 2.135174 0.000000 13 H 2.522658 1.077023 0.000000 14 C 3.217774 1.316095 2.072842 0.000000 15 H 4.120073 2.091820 2.416451 1.073388 0.000000 16 H 3.537185 2.092276 3.042256 1.074583 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929622 -0.346696 0.088656 2 1 0 2.156676 -1.234369 0.654750 3 6 0 0.558159 -0.308680 -0.539322 4 1 0 0.451828 0.575194 -1.157152 5 1 0 0.425907 -1.176917 -1.179627 6 6 0 2.821381 0.617345 0.002066 7 1 0 2.630297 1.517448 -0.552937 8 1 0 3.780194 0.546835 0.479420 9 6 0 -0.558159 -0.308680 0.539322 10 1 0 -0.451828 0.575194 1.157152 11 1 0 -0.425907 -1.176917 1.179627 12 6 0 -1.929622 -0.346696 -0.088656 13 1 0 -2.156676 -1.234369 -0.654750 14 6 0 -2.821381 0.617345 -0.002066 15 1 0 -3.780194 0.546835 -0.479420 16 1 0 -2.630297 1.517448 0.552937 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 213.2979189108 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.692602353 A.U. after 9 cycles Convg = 0.2366D-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 -0.000001285 0.000021605 0.000020785 2 1 0.000008854 0.000001116 -0.000001593 3 6 0.000012014 -0.000076597 -0.000005091 4 1 0.000005271 0.000011719 0.000000205 5 1 0.000000120 0.000008901 0.000001112 6 6 -0.000007041 -0.000020704 -0.000013797 7 1 -0.000002854 -0.000003878 0.000002623 8 1 -0.000004078 0.000002457 0.000001167 9 6 -0.000011521 0.000076677 0.000004959 10 1 0.000007797 -0.000009477 -0.000003816 11 1 0.000002305 -0.000008483 -0.000001781 12 6 -0.000004718 -0.000022629 -0.000019133 13 1 0.000008301 0.000001824 -0.000003143 14 6 -0.000005222 0.000018614 0.000017172 15 1 -0.000003120 -0.000003699 0.000000827 16 1 -0.000004823 0.000002553 -0.000000495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076677 RMS 0.000018244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000055822 RMS 0.000009844 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= -5.48D-07 DEPred=-5.43D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.46D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00254 0.01260 0.01690 Eigenvalues --- 0.02681 0.02681 0.02714 0.03889 0.04087 Eigenvalues --- 0.04508 0.05184 0.05367 0.08671 0.08967 Eigenvalues --- 0.12624 0.12657 0.15166 0.15926 0.15998 Eigenvalues --- 0.16000 0.16000 0.16052 0.20351 0.21955 Eigenvalues --- 0.22000 0.23349 0.26609 0.28519 0.30352 Eigenvalues --- 0.36618 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37251 0.37580 Eigenvalues --- 0.53930 0.62462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.37408390D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04952 -0.05057 0.00186 0.00092 -0.00173 Iteration 1 RMS(Cart)= 0.00045907 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R2 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R3 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R4 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R5 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R6 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366 R7 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 R8 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R9 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774 R10 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R11 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132 R12 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530 R13 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710 R14 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840 R15 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068 A1 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A2 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A3 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A4 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A5 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A6 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A7 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A8 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A9 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A10 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A11 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A12 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 A13 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237 A14 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839 A15 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382 A16 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943 A17 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531 A18 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317 A19 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647 A20 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744 A21 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914 A22 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691 A23 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594 A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033 D1 -3.05448 0.00000 0.00040 0.00017 0.00057 -3.05391 D2 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726 D3 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443 D4 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559 D5 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224 D6 -2.00986 0.00000 0.00045 0.00015 0.00060 -2.00925 D7 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 D8 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 D9 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D10 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 D11 1.06759 0.00000 0.00016 -0.00040 -0.00024 1.06736 D12 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728 D13 -3.08747 0.00000 0.00017 -0.00033 -0.00017 -3.08764 D14 -1.06053 -0.00001 0.00016 -0.00047 -0.00030 -1.06083 D15 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D16 1.06759 0.00000 0.00016 -0.00040 -0.00024 1.06736 D17 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546 D18 1.13321 0.00001 0.00015 -0.00027 -0.00013 1.13309 D19 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728 D20 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443 D21 -2.00986 0.00000 0.00045 0.00015 0.00060 -2.00925 D22 -3.05448 0.00000 0.00040 0.00017 0.00057 -3.05391 D23 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559 D24 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726 D25 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224 D26 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657 D27 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795 D28 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358 D29 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001274 0.001800 YES RMS Displacement 0.000459 0.001200 YES Predicted change in Energy=-2.090780D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.077 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5089 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3161 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0836 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0869 -DE/DX = 0.0 ! ! R6 R(3,9) 1.5523 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0734 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.5396 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.6999 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.7526 -DE/DX = 0.0 ! ! A4 A(1,3,4) 110.3056 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.6125 -DE/DX = 0.0 ! ! A6 A(1,3,9) 111.3737 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.6829 -DE/DX = 0.0 ! ! A8 A(4,3,9) 109.0027 -DE/DX = 0.0 ! ! A9 A(5,3,9) 108.7752 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8069 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.8621 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.3308 -DE/DX = 0.0 ! ! A13 A(3,9,10) 109.0027 -DE/DX = 0.0 ! ! A14 A(3,9,11) 108.7752 -DE/DX = 0.0 ! ! A15 A(3,9,12) 111.3737 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6829 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.3056 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6125 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5396 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7526 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6999 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8621 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8069 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3308 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -175.0091 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -56.6059 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) 63.8164 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 6.0181 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 124.4214 -DE/DX = 0.0 ! ! D6 D(6,1,3,9) -115.1563 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -179.9561 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 0.2138 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -1.0232 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 179.1468 -DE/DX = 0.0 ! ! D11 D(1,3,9,10) 61.1685 -DE/DX = 0.0 ! ! D12 D(1,3,9,11) -55.9854 -DE/DX = 0.0 ! ! D13 D(1,3,9,12) -176.8993 -DE/DX = 0.0 ! ! D14 D(4,3,9,10) -60.7638 -DE/DX = 0.0 ! ! D15 D(4,3,9,11) -177.9177 -DE/DX = 0.0 ! ! D16 D(4,3,9,12) 61.1685 -DE/DX = 0.0 ! ! D17 D(5,3,9,10) -177.9177 -DE/DX = 0.0 ! ! D18 D(5,3,9,11) 64.9284 -DE/DX = 0.0 ! ! D19 D(5,3,9,12) -55.9854 -DE/DX = 0.0 ! ! D20 D(3,9,12,13) 63.8164 -DE/DX = 0.0 ! ! D21 D(3,9,12,14) -115.1563 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -175.0091 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.0181 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -56.6059 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 124.4214 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.1468 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -1.0232 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.2138 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.9562 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812101 -0.146824 0.151555 2 1 0 -0.136263 0.036788 -0.666680 3 6 0 -0.691892 0.800614 1.319726 4 1 0 -1.344905 0.488151 2.126072 5 1 0 0.327489 0.787645 1.696570 6 6 0 -1.678014 -1.134812 0.072935 7 1 0 -2.368116 -1.347753 0.868638 8 1 0 -1.732086 -1.773706 -0.787908 9 6 0 -1.054525 2.253194 0.909672 10 1 0 -2.082553 2.277123 0.567852 11 1 0 -0.422607 2.549594 0.076519 12 6 0 -0.862014 3.213042 2.057863 13 1 0 0.150413 3.319205 2.409575 14 6 0 -1.829611 3.886326 2.643143 15 1 0 -1.641435 4.548238 3.466929 16 1 0 -2.851415 3.805434 2.320497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077023 0.000000 3 C 1.508878 2.199537 0.000000 4 H 2.141446 3.076363 1.083630 0.000000 5 H 2.135174 2.522658 1.086884 1.752447 0.000000 6 C 1.316095 2.072842 2.504555 2.638246 3.217774 7 H 2.092276 3.042256 2.762007 2.449213 3.537185 8 H 2.091820 2.416451 3.485864 3.709069 4.120073 9 C 2.528556 2.870636 1.552300 2.163176 2.162639 10 H 2.768189 3.214221 2.163176 2.484471 3.049729 11 H 2.725436 2.636006 2.162639 3.049729 2.508320 12 C 3.863315 4.247169 2.528556 2.768189 2.725436 13 H 4.247169 4.507748 2.870636 3.214221 2.636006 14 C 4.848673 5.351756 3.545060 3.471296 3.892416 15 H 5.807160 6.301226 4.422307 4.286039 4.599227 16 H 4.948075 5.522496 3.833278 3.648526 4.427388 6 7 8 9 10 6 C 0.000000 7 H 1.074583 0.000000 8 H 1.073388 1.824860 0.000000 9 C 3.545060 3.833278 4.422307 0.000000 10 H 3.471296 3.648526 4.286039 1.083630 0.000000 11 H 3.892416 4.427388 4.599227 1.086884 1.752447 12 C 4.848673 4.948075 5.807160 1.508878 2.141446 13 H 5.351756 5.522497 6.301226 2.199537 3.076363 14 C 5.642763 5.552876 6.619485 2.504555 2.638246 15 H 6.619485 6.483971 7.620947 3.485864 3.709069 16 H 5.552876 5.375575 6.483971 2.762007 2.449213 11 12 13 14 15 11 H 0.000000 12 C 2.135174 0.000000 13 H 2.522658 1.077023 0.000000 14 C 3.217774 1.316095 2.072842 0.000000 15 H 4.120073 2.091820 2.416451 1.073388 0.000000 16 H 3.537185 2.092276 3.042256 1.074583 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.929622 -0.346696 0.088656 2 1 0 2.156676 -1.234369 0.654750 3 6 0 0.558159 -0.308680 -0.539322 4 1 0 0.451828 0.575194 -1.157152 5 1 0 0.425907 -1.176917 -1.179627 6 6 0 2.821381 0.617345 0.002066 7 1 0 2.630297 1.517448 -0.552937 8 1 0 3.780194 0.546835 0.479420 9 6 0 -0.558159 -0.308680 0.539322 10 1 0 -0.451828 0.575194 1.157152 11 1 0 -0.425907 -1.176917 1.179627 12 6 0 -1.929622 -0.346696 -0.088656 13 1 0 -2.156676 -1.234369 -0.654750 14 6 0 -2.821381 0.617345 -0.002066 15 1 0 -3.780194 0.546835 -0.479420 16 1 0 -2.630297 1.517448 0.552937 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987 ********************************************************************** 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 -0.86589 Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -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 1.01450 1.02003 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 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 1.73395 Alpha virt. eigenvalues -- 1.73436 1.79833 1.99839 2.14840 2.23387 Alpha virt. eigenvalues -- 2.53134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269494 0.397885 0.272591 -0.047386 -0.048110 0.545288 2 H 0.397885 0.460062 -0.040288 0.002134 -0.000486 -0.040748 3 C 0.272591 -0.040288 5.464907 0.389223 0.385503 -0.079776 4 H -0.047386 0.002134 0.389223 0.488041 -0.022514 0.001737 5 H -0.048110 -0.000486 0.385503 -0.022514 0.512173 0.000964 6 C 0.545288 -0.040748 -0.079776 0.001737 0.000964 5.194367 7 H -0.054735 0.002314 -0.001871 0.002201 0.000058 0.399774 8 H -0.051328 -0.002132 0.002631 0.000057 -0.000062 0.396082 9 C -0.081859 -0.000070 0.233633 -0.042666 -0.050094 0.000823 10 H 0.000413 0.000191 -0.042666 -0.001121 0.003074 0.000842 11 H 0.000337 0.001577 -0.050094 0.003074 -0.000965 0.000192 12 C 0.004570 -0.000063 -0.081859 0.000413 0.000337 -0.000035 13 H -0.000063 0.000002 -0.000070 0.000191 0.001577 0.000000 14 C -0.000035 0.000000 0.000823 0.000842 0.000192 0.000000 15 H 0.000001 0.000000 -0.000068 -0.000009 0.000000 0.000000 16 H -0.000002 0.000000 0.000055 0.000054 0.000004 0.000000 7 8 9 10 11 12 1 C -0.054735 -0.051328 -0.081859 0.000413 0.000337 0.004570 2 H 0.002314 -0.002132 -0.000070 0.000191 0.001577 -0.000063 3 C -0.001871 0.002631 0.233633 -0.042666 -0.050094 -0.081859 4 H 0.002201 0.000057 -0.042666 -0.001121 0.003074 0.000413 5 H 0.000058 -0.000062 -0.050094 0.003074 -0.000965 0.000337 6 C 0.399774 0.396082 0.000823 0.000842 0.000192 -0.000035 7 H 0.468200 -0.021613 0.000055 0.000054 0.000004 -0.000002 8 H -0.021613 0.466465 -0.000068 -0.000009 0.000000 0.000001 9 C 0.000055 -0.000068 5.464907 0.389223 0.385503 0.272591 10 H 0.000054 -0.000009 0.389223 0.488041 -0.022514 -0.047386 11 H 0.000004 0.000000 0.385503 -0.022514 0.512173 -0.048110 12 C -0.000002 0.000001 0.272591 -0.047386 -0.048110 5.269494 13 H 0.000000 0.000000 -0.040288 0.002134 -0.000486 0.397885 14 C 0.000000 0.000000 -0.079776 0.001737 0.000964 0.545288 15 H 0.000000 0.000000 0.002631 0.000057 -0.000062 -0.051328 16 H 0.000000 0.000000 -0.001871 0.002201 0.000058 -0.054735 13 14 15 16 1 C -0.000063 -0.000035 0.000001 -0.000002 2 H 0.000002 0.000000 0.000000 0.000000 3 C -0.000070 0.000823 -0.000068 0.000055 4 H 0.000191 0.000842 -0.000009 0.000054 5 H 0.001577 0.000192 0.000000 0.000004 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C -0.040288 -0.079776 0.002631 -0.001871 10 H 0.002134 0.001737 0.000057 0.002201 11 H -0.000486 0.000964 -0.000062 0.000058 12 C 0.397885 0.545288 -0.051328 -0.054735 13 H 0.460062 -0.040748 -0.002132 0.002314 14 C -0.040748 5.194367 0.396082 0.399774 15 H -0.002132 0.396082 0.466465 -0.021613 16 H 0.002314 0.399774 -0.021613 0.468200 Mulliken atomic charges: 1 1 C -0.207061 2 H 0.219624 3 C -0.452674 4 H 0.225730 5 H 0.218349 6 C -0.419508 7 H 0.205563 8 H 0.209976 9 C -0.452674 10 H 0.225730 11 H 0.218349 12 C -0.207061 13 H 0.219624 14 C -0.419508 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 0.012563 3 C -0.008595 6 C -0.003969 9 C -0.008595 12 C 0.012563 14 C -0.003969 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9563 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= -37.1324 ZZ= -40.7031 XY= 0.0000 XZ= 1.8688 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1839 YY= 1.8773 ZZ= -1.6934 XY= 0.0000 XZ= 1.8688 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0825 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.8092 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7240 YYZ= 0.0000 XYZ= -5.0254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.3248 YYYY= -120.6280 ZZZZ= -94.9161 XXXY= 0.0000 XXXZ= 41.5650 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.2332 ZZZY= 0.0000 XXYY= -185.2605 XXZZ= -198.7050 YYZZ= -33.6393 XXYZ= 0.0000 YYXZ= -1.9418 ZZXY= 0.0000 N-N= 2.132979189108D+02 E-N=-9.647767099422D+02 KE= 2.312831321612D+02 1|1|UNPC-CHWS-104|FOpt|RHF|3-21G|C6H10|SL2810|26-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-0.8121009027,-0.1 468235475,0.1515545307|H,-0.1362626774,0.0367881747,-0.6666802272|C,-0 .6918921692,0.8006142599,1.3197257555|H,-1.3449046256,0.4881508553,2.1 2607235|H,0.3274890836,0.7876450201,1.6965695726|C,-1.6780135774,-1.13 48116066,0.0729345459|H,-2.368115535,-1.3477525063,0.8686375156|H,-1.7 320858416,-1.7737061448,-0.787908472|C,-1.0545253597,2.2531943803,0.90 96719248|H,-2.0825527761,2.2771231296,0.5678524939|H,-0.4226065909,2.5 495937175,0.0765190566|C,-0.862013739,3.2130422824,2.0578634753|H,0.15 04127646,3.3192053847,2.4095745217|C,-1.8296105155,3.8863257071,2.6431 430462|H,-1.6414350337,4.5482379227,3.4669287886|H,-2.8514145743,3.805 4341309,2.3204965317||Version=EM64W-G09RevC.01|State=1-A|HF=-231.69260 24|RMSD=2.366e-009|RMSF=1.824e-005|Dipole=0.0756184,0.0129793,-0.02089 59|Quadrupole=1.1193247,-1.3513528,0.2320281,0.7821259,-0.5145058,1.12 40497|PG=C01 [X(C6H10)]||@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 13:04:22 2012.