Entering Link 1 = C:\G03W\l1.exe PID= 4264. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 24-Mar-2011 ****************************************** %chk=H:\Comp Labs\chairIRCoptmethod1.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- IRC OPT Method 1 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 H 3 B4 1 A3 2 D2 0 C 1 B5 3 A4 5 D3 0 H 6 B6 1 A5 3 D4 0 H 6 B7 1 A6 3 D5 0 H 3 B8 1 A7 6 D6 0 C 3 B9 1 A8 6 D7 0 C 10 B10 3 A9 1 D8 0 H 10 B11 3 A10 1 D9 0 H 11 B12 10 A11 3 D10 0 C 11 B13 10 A12 3 D11 0 H 14 B14 11 A13 10 D12 0 H 14 B15 11 A14 10 D13 0 Variables: B1 1.07601 B2 1.31665 B3 1.07401 B4 1.07152 B5 1.50617 B6 1.08416 B7 1.08371 B8 3.34363 B9 2.86512 B10 1.31665 B11 1.07161 B12 1.07602 B13 1.50618 B14 1.08411 B15 1.08372 A1 119.85846 A2 122.00366 A3 121.88235 A4 123.29784 A5 110.84492 A6 110.57006 A7 103.94077 A8 86.08821 A9 86.08739 A10 77.05168 A11 119.8587 A12 123.29872 A13 110.84363 A14 110.57021 D1 0.77266 D2 -179.1889 D3 -5.6888 D4 156.1407 D5 36.46595 D6 65.58895 D7 66.43163 D8 -55.00618 D9 68.98636 D10 -107.0734 D11 66.43041 D12 156.13968 D13 36.46768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3166 estimate D2E/DX2 ! ! R3 R(1,6) 1.5062 estimate D2E/DX2 ! ! R4 R(3,4) 1.074 estimate D2E/DX2 ! ! R5 R(3,5) 1.0715 estimate D2E/DX2 ! ! R6 R(6,7) 1.0842 estimate D2E/DX2 ! ! R7 R(6,8) 1.0837 estimate D2E/DX2 ! ! R8 R(6,14) 1.5716 estimate D2E/DX2 ! ! R9 R(9,10) 1.074 estimate D2E/DX2 ! ! R10 R(10,11) 1.3166 estimate D2E/DX2 ! ! R11 R(10,12) 1.0716 estimate D2E/DX2 ! ! R12 R(11,13) 1.076 estimate D2E/DX2 ! ! R13 R(11,14) 1.5062 estimate D2E/DX2 ! ! R14 R(14,15) 1.0841 estimate D2E/DX2 ! ! R15 R(14,16) 1.0837 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8585 estimate D2E/DX2 ! ! A2 A(2,1,6) 116.5449 estimate D2E/DX2 ! ! A3 A(3,1,6) 123.2978 estimate D2E/DX2 ! ! A4 A(1,3,4) 122.0037 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8823 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.114 estimate D2E/DX2 ! ! A7 A(1,6,7) 110.8449 estimate D2E/DX2 ! ! A8 A(1,6,8) 110.5701 estimate D2E/DX2 ! ! A9 A(1,6,14) 109.9547 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.9477 estimate D2E/DX2 ! ! A11 A(7,6,14) 108.8165 estimate D2E/DX2 ! ! A12 A(8,6,14) 108.6423 estimate D2E/DX2 ! ! A13 A(9,10,11) 121.9971 estimate D2E/DX2 ! ! A14 A(9,10,12) 116.1116 estimate D2E/DX2 ! ! A15 A(11,10,12) 121.8913 estimate D2E/DX2 ! ! A16 A(10,11,13) 119.8587 estimate D2E/DX2 ! ! A17 A(10,11,14) 123.2987 estimate D2E/DX2 ! ! A18 A(13,11,14) 116.5441 estimate D2E/DX2 ! ! A19 A(6,14,11) 109.9557 estimate D2E/DX2 ! ! A20 A(6,14,15) 108.8178 estimate D2E/DX2 ! ! A21 A(6,14,16) 108.6427 estimate D2E/DX2 ! ! A22 A(11,14,15) 110.8436 estimate D2E/DX2 ! ! A23 A(11,14,16) 110.5702 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.946 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.7727 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.1889 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 174.2728 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -5.6888 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -30.1598 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -149.8346 estimate D2E/DX2 ! ! D7 D(2,1,6,14) 90.1992 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 156.1407 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 36.466 estimate D2E/DX2 ! ! D10 D(3,1,6,14) -83.5003 estimate D2E/DX2 ! ! D11 D(1,6,14,11) 58.6834 estimate D2E/DX2 ! ! D12 D(1,6,14,15) -179.7387 estimate D2E/DX2 ! ! D13 D(1,6,14,16) -62.4475 estimate D2E/DX2 ! ! D14 D(7,6,14,11) -179.7386 estimate D2E/DX2 ! ! D15 D(7,6,14,15) -58.1606 estimate D2E/DX2 ! ! D16 D(7,6,14,16) 59.1306 estimate D2E/DX2 ! ! D17 D(8,6,14,11) -62.4464 estimate D2E/DX2 ! ! D18 D(8,6,14,15) 59.1315 estimate D2E/DX2 ! ! D19 D(8,6,14,16) 176.4227 estimate D2E/DX2 ! ! D20 D(9,10,11,13) 0.7619 estimate D2E/DX2 ! ! D21 D(9,10,11,14) 174.2657 estimate D2E/DX2 ! ! D22 D(12,10,11,13) -179.1899 estimate D2E/DX2 ! ! D23 D(12,10,11,14) -5.6861 estimate D2E/DX2 ! ! D24 D(10,11,14,6) -83.4998 estimate D2E/DX2 ! ! D25 D(10,11,14,15) 156.1397 estimate D2E/DX2 ! ! D26 D(10,11,14,16) 36.4677 estimate D2E/DX2 ! ! D27 D(13,11,14,6) 90.2033 estimate D2E/DX2 ! ! D28 D(13,11,14,15) -30.1572 estimate D2E/DX2 ! ! D29 D(13,11,14,16) -149.8292 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.076013 3 6 0 1.141873 0.000000 -0.655505 4 1 0 2.088911 -0.012282 -0.149079 5 1 0 1.179761 0.012880 -1.726273 6 6 0 -1.339838 0.142509 -0.673105 7 1 0 -2.126166 -0.285771 -0.061823 8 1 0 -1.342650 -0.369911 -1.628011 9 1 0 1.343615 3.087869 -1.922092 10 6 0 0.554658 2.732542 -1.285818 11 6 0 -0.583372 2.281877 -1.770949 12 1 0 0.747563 2.765260 -0.232223 13 1 0 -0.737348 2.251513 -2.835465 14 6 0 -1.658441 1.661998 -0.917399 15 1 0 -2.627016 1.743407 -1.397532 16 1 0 -1.718348 2.162031 0.042199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076013 0.000000 3 C 1.316648 2.074133 0.000000 4 H 2.094260 2.421683 1.074011 0.000000 5 H 2.090937 3.040527 1.071515 1.820640 0.000000 6 C 1.506169 2.207915 2.485862 3.472015 2.733925 7 H 2.146175 2.428356 3.333797 4.224841 3.713318 8 H 2.142420 3.041593 2.693596 3.753765 2.553182 9 H 3.877457 4.508755 3.343633 3.648285 3.085572 10 C 3.070465 3.654131 2.865118 3.343675 2.825122 11 C 2.946786 3.694926 3.070448 3.877464 2.873844 12 H 2.873925 3.149126 2.825122 3.085591 3.161420 13 H 3.694977 4.573035 3.654177 4.508789 3.149141 14 C 2.520770 3.079992 3.266892 4.175665 3.380718 15 H 3.448736 4.007382 4.218365 5.184694 4.194562 16 H 2.762043 2.948876 3.652675 4.388559 4.018131 6 7 8 9 10 6 C 0.000000 7 H 1.084159 0.000000 8 H 1.083710 1.753261 0.000000 9 H 4.175648 5.184730 4.388479 0.000000 10 C 3.266926 4.218434 3.652682 1.074037 0.000000 11 C 2.520794 3.448789 2.762049 2.094217 1.316648 12 H 3.380894 4.194775 4.018272 1.820718 1.071609 13 H 3.080047 4.007457 2.948932 2.421600 2.074144 14 C 1.571634 2.178205 2.175625 3.472011 2.485881 15 H 2.178187 2.480430 2.483713 4.224767 3.333755 16 H 2.175638 2.483721 3.056384 3.753829 2.693635 11 12 13 14 15 11 C 0.000000 12 H 2.091106 0.000000 13 H 1.076022 3.040685 0.000000 14 C 1.506179 2.734138 2.207922 0.000000 15 H 2.146130 3.713477 2.428306 1.084110 0.000000 16 H 2.142438 2.553411 3.041597 1.083720 1.753211 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.438381 -0.024148 0.319283 2 1 0 -1.884095 0.054503 1.295478 3 6 0 -1.402255 -1.189270 -0.292881 4 1 0 -1.818154 -2.076460 0.146916 5 1 0 -0.955106 -1.307097 -1.259483 6 6 0 -0.757013 1.209993 -0.210981 7 1 0 -1.227796 2.106832 0.175597 8 1 0 -0.815155 1.242030 -1.292656 9 1 0 1.818266 -2.076326 -0.147075 10 6 0 1.402345 -1.189194 0.292882 11 6 0 1.438387 -0.024062 -0.319273 12 1 0 0.955155 -1.307246 1.259541 13 1 0 1.884163 0.054648 -1.295445 14 6 0 0.756917 1.210040 0.210977 15 1 0 1.227649 2.106857 -0.175579 16 1 0 0.815065 1.242104 1.292661 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6405377 3.4552495 2.2567135 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6365843512 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.680484944 A.U. after 11 cycles Convg = 0.5166D-08 -V/T = 2.0015 S**2 = 0.0000 ********************************************************************** 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 -- -11.16629 -11.16618 -11.16154 -11.16142 -11.15222 Alpha occ. eigenvalues -- -11.15169 -1.10050 -1.03784 -0.97399 -0.86392 Alpha occ. eigenvalues -- -0.75648 -0.74675 -0.65547 -0.63500 -0.59999 Alpha occ. eigenvalues -- -0.57565 -0.55178 -0.51863 -0.51255 -0.46656 Alpha occ. eigenvalues -- -0.46336 -0.36615 -0.33582 Alpha virt. eigenvalues -- 0.18191 0.19788 0.29027 0.29299 0.31772 Alpha virt. eigenvalues -- 0.32629 0.33249 0.36403 0.36645 0.37537 Alpha virt. eigenvalues -- 0.38504 0.39190 0.44629 0.50372 0.52974 Alpha virt. eigenvalues -- 0.58675 0.59561 0.86855 0.87663 0.92527 Alpha virt. eigenvalues -- 0.94240 0.97022 1.02852 1.04498 1.04528 Alpha virt. eigenvalues -- 1.07517 1.08196 1.11685 1.14161 1.18414 Alpha virt. eigenvalues -- 1.20050 1.25156 1.29850 1.32144 1.34362 Alpha virt. eigenvalues -- 1.35227 1.37680 1.39757 1.41021 1.45318 Alpha virt. eigenvalues -- 1.45717 1.51069 1.59054 1.61946 1.69082 Alpha virt. eigenvalues -- 1.76286 1.88008 1.97910 2.16032 2.35901 Alpha virt. eigenvalues -- 2.55459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.311048 0.403146 0.538681 -0.050632 -0.053654 0.284526 2 H 0.403146 0.459573 -0.042575 -0.002214 0.002278 -0.037710 3 C 0.538681 -0.042575 5.208253 0.395046 0.400883 -0.090750 4 H -0.050632 -0.002214 0.395046 0.472174 -0.022169 0.002616 5 H -0.053654 0.002278 0.400883 -0.022169 0.462573 -0.002021 6 C 0.284526 -0.037710 -0.090750 0.002616 -0.002021 5.449230 7 H -0.042020 -0.002045 0.002783 -0.000053 0.000028 0.387972 8 H -0.047683 0.002053 0.000370 0.000017 0.001750 0.391676 9 H 0.000119 0.000000 0.000654 -0.000013 0.000078 -0.000056 10 C -0.008793 -0.000013 -0.016015 0.000654 0.000017 -0.001036 11 C -0.013647 0.000105 -0.008795 0.000119 0.000283 -0.095331 12 H 0.000282 0.000120 0.000016 0.000078 0.000120 0.000002 13 H 0.000105 0.000003 -0.000013 0.000000 0.000120 0.001234 14 C -0.095340 0.001234 -0.001035 -0.000056 0.000002 0.241788 15 H 0.003835 -0.000042 -0.000041 0.000001 -0.000004 -0.039629 16 H -0.001457 0.000626 0.000327 0.000000 0.000025 -0.042364 7 8 9 10 11 12 1 C -0.042020 -0.047683 0.000119 -0.008793 -0.013647 0.000282 2 H -0.002045 0.002053 0.000000 -0.000013 0.000105 0.000120 3 C 0.002783 0.000370 0.000654 -0.016015 -0.008795 0.000016 4 H -0.000053 0.000017 -0.000013 0.000654 0.000119 0.000078 5 H 0.000028 0.001750 0.000078 0.000017 0.000283 0.000120 6 C 0.387972 0.391676 -0.000056 -0.001036 -0.095331 0.000002 7 H 0.498743 -0.023514 0.000001 -0.000041 0.003834 -0.000004 8 H -0.023514 0.496443 0.000000 0.000327 -0.001456 0.000025 9 H 0.000001 0.000000 0.472203 0.395045 -0.050647 -0.022170 10 C -0.000041 0.000327 0.395045 5.208248 0.538684 0.400870 11 C 0.003834 -0.001456 -0.050647 0.538684 5.311036 -0.053632 12 H -0.000004 0.000025 -0.022170 0.400870 -0.053632 0.462572 13 H -0.000042 0.000626 -0.002215 -0.042576 0.403151 0.002277 14 C -0.039630 -0.042365 0.002616 -0.090743 0.284516 -0.002021 15 H -0.001026 -0.001473 -0.000053 0.002783 -0.042022 0.000028 16 H -0.001473 0.002824 0.000017 0.000369 -0.047680 0.001749 13 14 15 16 1 C 0.000105 -0.095340 0.003835 -0.001457 2 H 0.000003 0.001234 -0.000042 0.000626 3 C -0.000013 -0.001035 -0.000041 0.000327 4 H 0.000000 -0.000056 0.000001 0.000000 5 H 0.000120 0.000002 -0.000004 0.000025 6 C 0.001234 0.241788 -0.039629 -0.042364 7 H -0.000042 -0.039630 -0.001026 -0.001473 8 H 0.000626 -0.042365 -0.001473 0.002824 9 H -0.002215 0.002616 -0.000053 0.000017 10 C -0.042576 -0.090743 0.002783 0.000369 11 C 0.403151 0.284516 -0.042022 -0.047680 12 H 0.002277 -0.002021 0.000028 0.001749 13 H 0.459566 -0.037711 -0.002045 0.002053 14 C -0.037711 5.449244 0.387971 0.391676 15 H -0.002045 0.387971 0.498736 -0.023517 16 H 0.002053 0.391676 -0.023517 0.496447 Mulliken atomic charges: 1 1 C -0.228517 2 H 0.215462 3 C -0.387789 4 H 0.204432 5 H 0.209690 6 C -0.450147 7 H 0.216486 8 H 0.220380 9 H 0.204420 10 C -0.387780 11 C -0.228518 12 H 0.209685 13 H 0.215467 14 C -0.450147 15 H 0.216498 16 H 0.220377 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.013055 2 H 0.000000 3 C 0.026334 4 H 0.000000 5 H 0.000000 6 C -0.013281 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.026325 11 C -0.013051 12 H 0.000000 13 H 0.000000 14 C -0.013271 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 609.9069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1361 Z= -0.0001 Tot= 0.1361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.7738 YY= -36.5623 ZZ= -37.3392 XY= 0.0001 XZ= -2.3645 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8821 YY= 2.3295 ZZ= 1.5526 XY= 0.0001 XZ= -2.3645 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0004 YYY= -2.9005 ZZZ= 0.0000 XYY= -0.0007 XXY= -0.3420 XXZ= -0.0009 XZZ= 0.0000 YZZ= -0.1567 YYZ= 0.0002 XYZ= 0.1670 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -461.6983 YYYY= -310.5394 ZZZZ= -88.7257 XXXY= 0.0014 XXXZ= -17.2505 YYYX= 0.0026 YYYZ= 0.0003 ZZZX= -4.0491 ZZZY= -0.0007 XXYY= -116.4693 XXZZ= -83.7642 YYZZ= -69.2224 XXYZ= 0.0004 YYXZ= -3.4760 ZZXY= 0.0001 N-N= 2.276365843512D+02 E-N=-9.937306322146D+02 KE= 2.313360705580D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081772 -0.002604850 0.001096355 2 1 -0.000207493 -0.000284000 0.000072712 3 6 0.001300724 -0.009314842 0.004031780 4 1 -0.000026470 -0.001281232 0.000469165 5 1 0.000332861 -0.000682372 0.000130119 6 6 0.001264311 0.000425130 -0.001267614 7 1 0.000005825 -0.000051207 -0.000265171 8 1 0.000246640 0.000174356 -0.000185924 9 1 -0.000586860 0.001165752 -0.000407578 10 6 -0.002869941 0.008995265 -0.003878516 11 6 -0.001078095 0.002410357 -0.001005735 12 1 0.000000578 0.000748009 -0.000227052 13 1 -0.000301946 0.000179626 -0.000027148 14 6 0.001523550 0.000131100 0.001078574 15 1 -0.000007615 0.000055771 0.000247208 16 1 0.000322161 -0.000066863 0.000138825 ------------------------------------------------------------------- Cartesian Forces: Max 0.009314842 RMS 0.002223703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.040676026 RMS 0.009428494 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00684 0.00684 0.01743 0.01744 Eigenvalues --- 0.03191 0.03191 0.03191 0.03191 0.04371 Eigenvalues --- 0.04371 0.05517 0.05517 0.08851 0.08851 Eigenvalues --- 0.12520 0.12520 0.15940 0.15940 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21934 0.21934 Eigenvalues --- 0.22015 0.22015 0.25891 0.31738 0.31739 Eigenvalues --- 0.35496 0.35502 0.35549 0.35550 0.36479 Eigenvalues --- 0.36480 0.36725 0.36728 0.37028 0.37039 Eigenvalues --- 0.62774 0.627741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.38612791D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.22098466 RMS(Int)= 0.00602144 Iteration 2 RMS(Cart)= 0.01143957 RMS(Int)= 0.00059027 Iteration 3 RMS(Cart)= 0.00005066 RMS(Int)= 0.00058963 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03337 0.00007 0.00000 0.00010 0.00010 2.03347 R2 2.48810 -0.00091 0.00000 -0.00072 -0.00072 2.48738 R3 2.84625 0.00525 0.00000 0.00782 0.00782 2.85407 R4 2.02959 0.00021 0.00000 0.00028 0.00028 2.02986 R5 2.02487 -0.00013 0.00000 -0.00016 -0.00016 2.02471 R6 2.04876 -0.00013 0.00000 -0.00018 -0.00018 2.04858 R7 2.04792 0.00008 0.00000 0.00011 0.00011 2.04802 R8 2.96996 0.01441 0.00000 0.02576 0.02576 2.99571 R9 2.02964 0.00020 0.00000 0.00026 0.00026 2.02989 R10 2.48810 -0.00092 0.00000 -0.00072 -0.00072 2.48738 R11 2.02505 -0.00020 0.00000 -0.00026 -0.00026 2.02479 R12 2.03339 0.00006 0.00000 0.00009 0.00009 2.03347 R13 2.84627 0.00525 0.00000 0.00782 0.00782 2.85408 R14 2.04867 -0.00010 0.00000 -0.00013 -0.00013 2.04854 R15 2.04793 0.00007 0.00000 0.00010 0.00010 2.04803 A1 2.09192 -0.00506 0.00000 -0.00841 -0.00880 2.08313 A2 2.03409 -0.00596 0.00000 -0.01133 -0.01172 2.02237 A3 2.15195 0.01153 0.00000 0.02465 0.02426 2.17621 A4 2.12937 -0.00082 0.00000 -0.00221 -0.00224 2.12713 A5 2.12725 0.00076 0.00000 0.00204 0.00202 2.12927 A6 2.02657 0.00006 0.00000 0.00017 0.00015 2.02672 A7 1.93461 -0.01419 0.00000 -0.04054 -0.03945 1.89516 A8 1.92981 -0.00952 0.00000 -0.00259 -0.00453 1.92528 A9 1.91907 0.04068 0.00000 0.08916 0.08875 2.00782 A10 1.88404 0.00543 0.00000 -0.00589 -0.00641 1.87763 A11 1.89921 -0.01562 0.00000 -0.04370 -0.04270 1.85650 A12 1.89617 -0.00758 0.00000 0.00167 0.00005 1.89622 A13 2.12925 -0.00080 0.00000 -0.00216 -0.00218 2.12707 A14 2.02653 0.00007 0.00000 0.00019 0.00016 2.02669 A15 2.12740 0.00073 0.00000 0.00198 0.00196 2.12936 A16 2.09193 -0.00506 0.00000 -0.00842 -0.00881 2.08312 A17 2.15197 0.01153 0.00000 0.02465 0.02426 2.17623 A18 2.03408 -0.00596 0.00000 -0.01132 -0.01172 2.02236 A19 1.91909 0.04067 0.00000 0.08915 0.08874 2.00782 A20 1.89923 -0.01562 0.00000 -0.04371 -0.04271 1.85652 A21 1.89617 -0.00758 0.00000 0.00167 0.00005 1.89622 A22 1.93459 -0.01419 0.00000 -0.04053 -0.03944 1.89515 A23 1.92981 -0.00952 0.00000 -0.00259 -0.00453 1.92528 A24 1.88401 0.00543 0.00000 -0.00588 -0.00640 1.87761 D1 0.01349 -0.00150 0.00000 -0.01750 -0.01752 -0.00403 D2 -3.12744 -0.00318 0.00000 -0.03088 -0.03089 3.12486 D3 3.04163 0.00370 0.00000 0.03497 0.03499 3.07662 D4 -0.09929 0.00201 0.00000 0.02160 0.02161 -0.07768 D5 -0.52639 -0.00345 0.00000 -0.02742 -0.02708 -0.55347 D6 -2.61511 0.00517 0.00000 0.00794 0.00807 -2.60703 D7 1.57427 -0.00550 0.00000 -0.04979 -0.05028 1.52399 D8 2.72517 -0.00849 0.00000 -0.07837 -0.07801 2.64716 D9 0.63645 0.00013 0.00000 -0.04300 -0.04286 0.59359 D10 -1.45736 -0.01054 0.00000 -0.10073 -0.10122 -1.55857 D11 1.02422 0.00903 0.00000 0.07847 0.07964 1.10386 D12 -3.13703 0.00695 0.00000 0.05627 0.05655 -3.08048 D13 -1.08991 0.00053 0.00000 0.02591 0.02622 -1.06370 D14 -3.13703 0.00695 0.00000 0.05627 0.05655 -3.08048 D15 -1.01509 0.00487 0.00000 0.03407 0.03346 -0.98163 D16 1.03202 -0.00155 0.00000 0.00371 0.00312 1.03515 D17 -1.08990 0.00053 0.00000 0.02590 0.02621 -1.06369 D18 1.03204 -0.00155 0.00000 0.00371 0.00312 1.03516 D19 3.07916 -0.00797 0.00000 -0.02665 -0.02722 3.05194 D20 0.01330 -0.00149 0.00000 -0.01744 -0.01745 -0.00416 D21 3.04151 0.00370 0.00000 0.03502 0.03504 3.07655 D22 -3.12745 -0.00318 0.00000 -0.03089 -0.03090 3.12483 D23 -0.09924 0.00201 0.00000 0.02158 0.02159 -0.07765 D24 -1.45735 -0.01054 0.00000 -0.10073 -0.10121 -1.55856 D25 2.72515 -0.00849 0.00000 -0.07835 -0.07800 2.64716 D26 0.63648 0.00013 0.00000 -0.04301 -0.04287 0.59361 D27 1.57434 -0.00550 0.00000 -0.04980 -0.05029 1.52405 D28 -0.52634 -0.00345 0.00000 -0.02742 -0.02707 -0.55342 D29 -2.61501 0.00517 0.00000 0.00792 0.00805 -2.60696 Item Value Threshold Converged? Maximum Force 0.040676 0.000450 NO RMS Force 0.009428 0.000300 NO Maximum Displacement 0.792457 0.001800 NO RMS Displacement 0.222276 0.001200 NO Predicted change in Energy=-1.463862D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020686 -0.130607 0.036844 2 1 0 -0.028935 -0.137706 1.111740 3 6 0 1.184211 -0.294148 -0.556469 4 1 0 2.091391 -0.431632 0.002045 5 1 0 1.280246 -0.309367 -1.623477 6 6 0 -1.278746 0.147007 -0.681096 7 1 0 -2.093898 -0.247035 -0.084897 8 1 0 -1.296499 -0.362621 -1.637400 9 1 0 1.165594 3.472529 -2.060054 10 6 0 0.467906 3.017887 -1.381542 11 6 0 -0.619147 2.409495 -1.806665 12 1 0 0.702742 3.098508 -0.339236 13 1 0 -0.821027 2.366942 -2.862768 14 6 0 -1.599727 1.681196 -0.918354 15 1 0 -2.579575 1.720446 -1.380413 16 1 0 -1.672022 2.173030 0.044681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076063 0.000000 3 C 1.316266 2.068603 0.000000 4 H 2.092760 2.411140 1.074158 0.000000 5 H 2.091677 3.037241 1.071429 1.820776 0.000000 6 C 1.510309 2.203939 2.505256 3.487022 2.764923 7 H 2.121283 2.389135 3.312189 4.190259 3.708903 8 H 2.142872 3.035634 2.706847 3.764350 2.577333 9 H 4.323238 4.951865 4.055733 4.511299 3.808737 10 C 3.482074 4.052292 3.487608 4.055761 3.433517 11 C 3.203128 3.918376 3.482065 4.323245 3.321665 12 H 3.321719 3.621292 3.433528 3.808767 3.687329 13 H 3.918416 4.764177 4.052332 4.951903 3.621301 14 C 2.611661 3.145962 3.432675 4.351497 3.571244 15 H 3.492331 4.021110 4.347822 5.325462 4.367773 16 H 2.858683 3.029497 3.821834 4.577047 4.202491 6 7 8 9 10 6 C 0.000000 7 H 1.084064 0.000000 8 H 1.083768 1.749134 0.000000 9 H 4.351485 5.325476 4.576998 0.000000 10 C 3.432692 4.347855 3.821834 1.074172 0.000000 11 C 2.611672 3.492353 2.858685 2.092737 1.316265 12 H 3.571347 4.367899 4.202571 1.820808 1.071471 13 H 3.146000 4.021150 3.029540 2.411086 2.068600 14 C 1.585263 2.157993 2.187730 3.487026 2.505272 15 H 2.157988 2.405250 2.459978 4.190227 3.312174 16 H 2.187736 2.459977 3.065932 3.764396 2.706878 11 12 13 14 15 11 C 0.000000 12 H 2.091764 0.000000 13 H 1.076067 3.037314 0.000000 14 C 1.510315 2.765052 2.203943 0.000000 15 H 2.121263 3.709004 2.389105 1.084040 0.000000 16 H 2.142882 2.577480 3.035631 1.083773 1.749108 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.563837 -0.009705 0.345575 2 1 0 -1.975129 0.118802 1.331596 3 6 0 -1.722022 -1.159843 -0.274680 4 1 0 -2.248708 -1.980004 0.176709 5 1 0 -1.343427 -1.328868 -1.262635 6 6 0 -0.768584 1.155481 -0.193820 7 1 0 -1.184724 2.072810 0.206840 8 1 0 -0.853707 1.201489 -1.273260 9 1 0 2.248719 -1.979964 -0.176800 10 6 0 1.722047 -1.159824 0.274678 11 6 0 1.563839 -0.009684 -0.345564 12 1 0 1.343448 -1.328974 1.262656 13 1 0 1.975183 0.118854 -1.331564 14 6 0 0.768555 1.155495 0.193817 15 1 0 1.184685 2.072804 -0.206835 16 1 0 0.853680 1.201523 1.273261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8986159 2.7197904 1.9631725 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0105455451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.686953588 A.U. after 12 cycles Convg = 0.5304D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000399226 0.009080149 -0.000332659 2 1 -0.000101885 0.001036620 0.000261674 3 6 0.000143428 -0.003673408 0.001425708 4 1 -0.000671602 -0.001256985 0.000175509 5 1 0.000043895 0.001753555 -0.001755748 6 6 -0.001547649 0.003984835 -0.003950545 7 1 -0.001691249 -0.001035636 -0.001475784 8 1 0.000833508 0.000773673 -0.000836420 9 1 -0.001121545 0.000905307 -0.000033124 10 6 -0.001438015 0.003415772 -0.001313933 11 6 0.003841023 -0.008239398 0.000023085 12 1 0.000940228 -0.001562218 0.001650011 13 1 0.000264767 -0.001007512 -0.000270990 14 6 0.000671644 -0.004153911 0.004025859 15 1 -0.001742735 0.000357999 0.001723578 16 1 0.001176961 -0.000378843 0.000683778 ------------------------------------------------------------------- Cartesian Forces: Max 0.009080149 RMS 0.002496078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011815232 RMS 0.002306054 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 4.42D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00237 0.00684 0.00777 0.01731 0.01828 Eigenvalues --- 0.03177 0.03191 0.03192 0.03199 0.03844 Eigenvalues --- 0.04419 0.05438 0.05761 0.09632 0.09659 Eigenvalues --- 0.13064 0.13066 0.15981 0.15984 0.15997 Eigenvalues --- 0.16000 0.16000 0.16002 0.21921 0.22004 Eigenvalues --- 0.22038 0.25014 0.31572 0.31738 0.35478 Eigenvalues --- 0.35500 0.35547 0.35549 0.36478 0.36480 Eigenvalues --- 0.36720 0.36727 0.36946 0.37034 0.48160 Eigenvalues --- 0.62774 0.627831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.17228694D-03. Quartic linear search produced a step of -0.12046. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.03836797 RMS(Int)= 0.00070633 Iteration 2 RMS(Cart)= 0.00180752 RMS(Int)= 0.00005850 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00005850 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03347 0.00026 -0.00001 0.00045 0.00044 2.03390 R2 2.48738 0.00004 0.00009 -0.00001 0.00008 2.48746 R3 2.85407 -0.00154 -0.00094 -0.00256 -0.00350 2.85057 R4 2.02986 -0.00032 -0.00003 -0.00052 -0.00055 2.02931 R5 2.02471 0.00173 0.00002 0.00291 0.00293 2.02763 R6 2.04858 0.00084 0.00002 0.00146 0.00148 2.05007 R7 2.04802 0.00036 -0.00001 0.00064 0.00063 2.04865 R8 2.99571 -0.01182 -0.00310 -0.02694 -0.03005 2.96567 R9 2.02989 -0.00032 -0.00003 -0.00054 -0.00057 2.02932 R10 2.48738 0.00004 0.00009 -0.00001 0.00008 2.48746 R11 2.02479 0.00169 0.00003 0.00285 0.00288 2.02766 R12 2.03347 0.00026 -0.00001 0.00044 0.00043 2.03391 R13 2.85408 -0.00155 -0.00094 -0.00257 -0.00351 2.85057 R14 2.04854 0.00085 0.00002 0.00150 0.00151 2.05005 R15 2.04803 0.00036 -0.00001 0.00063 0.00062 2.04866 A1 2.08313 0.00009 0.00106 0.00070 0.00164 2.08477 A2 2.02237 -0.00043 0.00141 -0.00165 -0.00036 2.02201 A3 2.17621 0.00041 -0.00292 0.00297 -0.00007 2.17614 A4 2.12713 -0.00032 0.00027 -0.00133 -0.00106 2.12607 A5 2.12927 -0.00020 -0.00024 -0.00066 -0.00091 2.12836 A6 2.02672 0.00052 -0.00002 0.00205 0.00203 2.02875 A7 1.89516 0.00286 0.00475 0.00840 0.01302 1.90818 A8 1.92528 0.00253 0.00055 0.00548 0.00614 1.93142 A9 2.00782 -0.00772 -0.01069 -0.01811 -0.02876 1.97906 A10 1.87763 -0.00116 0.00077 0.00137 0.00213 1.87976 A11 1.85650 0.00159 0.00514 0.00069 0.00579 1.86229 A12 1.89622 0.00217 -0.00001 0.00307 0.00321 1.89942 A13 2.12707 -0.00031 0.00026 -0.00128 -0.00103 2.12604 A14 2.02669 0.00052 -0.00002 0.00206 0.00204 2.02873 A15 2.12936 -0.00022 -0.00024 -0.00072 -0.00096 2.12840 A16 2.08312 0.00009 0.00106 0.00069 0.00164 2.08476 A17 2.17623 0.00041 -0.00292 0.00297 -0.00007 2.17616 A18 2.02236 -0.00043 0.00141 -0.00165 -0.00035 2.02201 A19 2.00782 -0.00772 -0.01069 -0.01811 -0.02876 1.97906 A20 1.85652 0.00159 0.00514 0.00068 0.00578 1.86230 A21 1.89622 0.00217 -0.00001 0.00307 0.00320 1.89942 A22 1.89515 0.00286 0.00475 0.00841 0.01303 1.90818 A23 1.92528 0.00253 0.00055 0.00548 0.00614 1.93142 A24 1.87761 -0.00116 0.00077 0.00139 0.00214 1.87976 D1 -0.00403 0.00047 0.00211 0.00059 0.00269 -0.00135 D2 3.12486 0.00081 0.00372 0.00691 0.01062 3.13548 D3 3.07662 0.00184 -0.00421 0.04205 0.03784 3.11446 D4 -0.07768 0.00218 -0.00260 0.04837 0.04578 -0.03190 D5 -0.55347 0.00070 0.00326 -0.02349 -0.02021 -0.57367 D6 -2.60703 -0.00104 -0.00097 -0.03329 -0.03431 -2.64135 D7 1.52399 -0.00017 0.00606 -0.02821 -0.02213 1.50185 D8 2.64716 -0.00064 0.00940 -0.06372 -0.05429 2.59287 D9 0.59359 -0.00238 0.00516 -0.07352 -0.06840 0.52519 D10 -1.55857 -0.00151 0.01219 -0.06844 -0.05622 -1.61479 D11 1.10386 0.00025 -0.00959 0.06976 0.06006 1.16392 D12 -3.08048 0.00026 -0.00681 0.06977 0.06294 -3.01753 D13 -1.06370 0.00078 -0.00316 0.07323 0.07003 -0.99367 D14 -3.08048 0.00026 -0.00681 0.06977 0.06294 -3.01754 D15 -0.98163 0.00027 -0.00403 0.06978 0.06583 -0.91581 D16 1.03515 0.00079 -0.00038 0.07323 0.07291 1.10806 D17 -1.06369 0.00078 -0.00316 0.07321 0.07002 -0.99367 D18 1.03516 0.00079 -0.00038 0.07322 0.07290 1.10806 D19 3.05194 0.00132 0.00328 0.07668 0.07999 3.13192 D20 -0.00416 0.00048 0.00210 0.00068 0.00278 -0.00138 D21 3.07655 0.00184 -0.00422 0.04211 0.03790 3.11445 D22 3.12483 0.00081 0.00372 0.00691 0.01062 3.13545 D23 -0.07765 0.00218 -0.00260 0.04834 0.04575 -0.03190 D24 -1.55856 -0.00151 0.01219 -0.06842 -0.05620 -1.61476 D25 2.64716 -0.00063 0.00940 -0.06369 -0.05427 2.59289 D26 0.59361 -0.00238 0.00516 -0.07352 -0.06839 0.52522 D27 1.52405 -0.00017 0.00606 -0.02823 -0.02215 1.50190 D28 -0.55342 0.00070 0.00326 -0.02350 -0.02022 -0.57363 D29 -2.60696 -0.00104 -0.00097 -0.03332 -0.03434 -2.64130 Item Value Threshold Converged? Maximum Force 0.011815 0.000450 NO RMS Force 0.002306 0.000300 NO Maximum Displacement 0.118323 0.001800 NO RMS Displacement 0.038884 0.001200 NO Predicted change in Energy=-1.709710D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010259 -0.106470 0.034488 2 1 0 -0.059760 -0.117460 1.108448 3 6 0 1.181156 -0.285716 -0.539562 4 1 0 2.075041 -0.442448 0.034539 5 1 0 1.296053 -0.287850 -1.606368 6 6 0 -1.278256 0.151841 -0.706081 7 1 0 -2.105432 -0.270998 -0.145828 8 1 0 -1.261938 -0.324484 -1.679796 9 1 0 1.141902 3.475458 -2.089527 10 6 0 0.465894 3.008431 -1.398079 11 6 0 -0.619216 2.383287 -1.803528 12 1 0 0.722849 3.084059 -0.359056 13 1 0 -0.841081 2.336627 -2.855676 14 6 0 -1.593876 1.677629 -0.893840 15 1 0 -2.590493 1.739983 -1.317799 16 1 0 -1.619900 2.152036 0.080603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076296 0.000000 3 C 1.316306 2.069811 0.000000 4 H 2.091938 2.411694 1.073865 0.000000 5 H 2.092504 3.039323 1.072978 1.822991 0.000000 6 C 1.508455 2.202220 2.503575 3.485153 2.762410 7 H 2.129726 2.404487 3.310122 4.187873 3.701832 8 H 2.145876 3.043418 2.696358 3.753437 2.559307 9 H 4.315353 4.957831 4.068213 4.553283 3.797327 10 C 3.458679 4.041062 3.478513 4.068207 3.405586 11 C 3.158074 3.878960 3.458688 4.315355 3.292735 12 H 3.292740 3.607737 3.405585 3.797313 3.640621 13 H 3.878989 4.727291 4.041102 4.957859 3.607769 14 C 2.572557 3.095967 3.417753 4.337921 3.566861 15 H 3.464388 3.967541 4.351373 5.325320 4.393248 16 H 2.785749 2.939577 3.764725 4.515092 4.159532 6 7 8 9 10 6 C 0.000000 7 H 1.084849 0.000000 8 H 1.084100 1.751400 0.000000 9 H 4.337916 5.325324 4.515073 0.000000 10 C 3.417752 4.351380 3.764717 1.073872 0.000000 11 C 2.572562 3.464396 2.785754 2.091930 1.316305 12 H 3.566896 4.393296 4.159555 1.823000 1.072993 13 H 3.095992 3.967564 2.939613 2.411668 2.069805 14 C 1.569363 2.149037 2.176320 3.485159 2.503586 15 H 2.149038 2.377571 2.481557 4.187865 3.310122 16 H 2.176322 2.481554 3.059460 3.753460 2.696378 11 12 13 14 15 11 C 0.000000 12 H 2.092540 0.000000 13 H 1.076297 3.039349 0.000000 14 C 1.508459 2.762472 2.202221 0.000000 15 H 2.129720 3.701887 2.404473 1.084839 0.000000 16 H 2.145879 2.559383 3.043414 1.084103 1.751391 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.540543 -0.005357 0.346527 2 1 0 -1.954881 0.143797 1.328612 3 6 0 -1.719259 -1.158265 -0.263002 4 1 0 -2.268445 -1.960551 0.192977 5 1 0 -1.328756 -1.348267 -1.244169 6 6 0 -0.753775 1.151218 -0.218068 7 1 0 -1.180922 2.083257 0.136538 8 1 0 -0.804728 1.156174 -1.300958 9 1 0 2.268448 -1.960543 -0.193011 10 6 0 1.719255 -1.158268 0.262997 11 6 0 1.540548 -0.005353 -0.346517 12 1 0 1.328744 -1.348329 1.244167 13 1 0 1.954926 0.143814 -1.328585 14 6 0 0.753769 1.151225 0.218065 15 1 0 1.180915 2.083254 -0.136540 16 1 0 0.804722 1.156190 1.300958 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9170606 2.7590567 1.9881656 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8340759455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.688661204 A.U. after 10 cycles Convg = 0.8743D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114827 0.001933047 -0.000192445 2 1 -0.000036018 0.001218132 0.000148420 3 6 -0.000065948 -0.002285659 0.000823504 4 1 -0.000210981 -0.000107341 0.000094132 5 1 -0.000097978 0.000455230 -0.000469471 6 6 -0.001331482 0.002718629 -0.001996415 7 1 0.000012569 -0.001948438 -0.000764081 8 1 0.000969564 0.000331203 -0.000154165 9 1 -0.000249901 0.000016053 -0.000056260 10 6 -0.001032390 0.002070787 -0.000735541 11 6 0.000859992 -0.001740121 0.000121009 12 1 0.000143852 -0.000448196 0.000454498 13 1 0.000407637 -0.001146012 -0.000175323 14 6 0.000104252 -0.002959605 0.002092644 15 1 -0.000622548 0.001828402 0.000806311 16 1 0.001034555 0.000063887 0.000003183 ------------------------------------------------------------------- Cartesian Forces: Max 0.002959605 RMS 0.001123539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002680701 RMS 0.000717250 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 9.99D-01 RLast= 2.81D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00242 0.00641 0.00684 0.01728 0.02161 Eigenvalues --- 0.03171 0.03191 0.03191 0.03423 0.04011 Eigenvalues --- 0.04652 0.05474 0.05856 0.09367 0.10084 Eigenvalues --- 0.12892 0.13171 0.15949 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.21525 0.22001 Eigenvalues --- 0.22006 0.25623 0.31543 0.31738 0.35471 Eigenvalues --- 0.35500 0.35549 0.35553 0.36476 0.36480 Eigenvalues --- 0.36720 0.36727 0.36957 0.37034 0.42864 Eigenvalues --- 0.62774 0.628001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.42840917D-03. Quartic linear search produced a step of 0.79676. Iteration 1 RMS(Cart)= 0.08319852 RMS(Int)= 0.00302185 Iteration 2 RMS(Cart)= 0.00676868 RMS(Int)= 0.00012803 Iteration 3 RMS(Cart)= 0.00001965 RMS(Int)= 0.00012775 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03390 0.00014 0.00035 0.00028 0.00063 2.03453 R2 2.48746 -0.00027 0.00006 -0.00063 -0.00057 2.48689 R3 2.85057 -0.00026 -0.00279 -0.00070 -0.00349 2.84708 R4 2.02931 -0.00011 -0.00044 -0.00014 -0.00058 2.02873 R5 2.02763 0.00046 0.00233 -0.00022 0.00211 2.02975 R6 2.05007 0.00036 0.00118 0.00059 0.00177 2.05184 R7 2.04865 0.00001 0.00050 -0.00052 -0.00002 2.04863 R8 2.96567 -0.00268 -0.02394 -0.00045 -0.02439 2.94128 R9 2.02932 -0.00011 -0.00045 -0.00015 -0.00060 2.02872 R10 2.48746 -0.00026 0.00006 -0.00062 -0.00056 2.48689 R11 2.02766 0.00044 0.00229 -0.00021 0.00208 2.02975 R12 2.03391 0.00014 0.00035 0.00028 0.00063 2.03453 R13 2.85057 -0.00026 -0.00280 -0.00070 -0.00350 2.84708 R14 2.05005 0.00036 0.00120 0.00059 0.00179 2.05184 R15 2.04866 0.00001 0.00050 -0.00052 -0.00002 2.04863 A1 2.08477 -0.00019 0.00131 0.00103 0.00220 2.08697 A2 2.02201 -0.00070 -0.00029 -0.00224 -0.00266 2.01935 A3 2.17614 0.00089 -0.00005 0.00057 0.00038 2.17653 A4 2.12607 -0.00010 -0.00085 0.00048 -0.00042 2.12564 A5 2.12836 -0.00017 -0.00072 -0.00171 -0.00249 2.12587 A6 2.02875 0.00027 0.00161 0.00128 0.00284 2.03159 A7 1.90818 -0.00035 0.01037 -0.00944 0.00124 1.90942 A8 1.93142 0.00038 0.00489 -0.00437 0.00037 1.93179 A9 1.97906 -0.00143 -0.02291 -0.01305 -0.03594 1.94312 A10 1.87976 -0.00047 0.00170 -0.00221 -0.00083 1.87893 A11 1.86229 0.00115 0.00461 0.02343 0.02804 1.89033 A12 1.89942 0.00078 0.00255 0.00702 0.00924 1.90866 A13 2.12604 -0.00010 -0.00082 0.00047 -0.00040 2.12564 A14 2.02873 0.00027 0.00162 0.00129 0.00286 2.03159 A15 2.12840 -0.00018 -0.00076 -0.00172 -0.00253 2.12587 A16 2.08476 -0.00019 0.00131 0.00104 0.00222 2.08697 A17 2.17616 0.00089 -0.00006 0.00056 0.00037 2.17652 A18 2.02201 -0.00070 -0.00028 -0.00224 -0.00265 2.01935 A19 1.97906 -0.00143 -0.02292 -0.01305 -0.03594 1.94312 A20 1.86230 0.00115 0.00461 0.02343 0.02802 1.89033 A21 1.89942 0.00078 0.00255 0.00703 0.00924 1.90866 A22 1.90818 -0.00035 0.01038 -0.00945 0.00124 1.90942 A23 1.93142 0.00038 0.00489 -0.00436 0.00037 1.93179 A24 1.87976 -0.00047 0.00171 -0.00221 -0.00083 1.87893 D1 -0.00135 -0.00008 0.00214 -0.00045 0.00168 0.00034 D2 3.13548 0.00017 0.00846 0.01240 0.02085 -3.12686 D3 3.11446 0.00032 0.03015 -0.03175 -0.00159 3.11287 D4 -0.03190 0.00057 0.03647 -0.01890 0.01758 -0.01432 D5 -0.57367 -0.00098 -0.01610 -0.11001 -0.12613 -0.69980 D6 -2.64135 -0.00042 -0.02734 -0.09882 -0.12610 -2.76745 D7 1.50185 -0.00069 -0.01764 -0.09525 -0.11294 1.38892 D8 2.59287 -0.00138 -0.04326 -0.07976 -0.12303 2.46984 D9 0.52519 -0.00082 -0.05450 -0.06857 -0.12300 0.40219 D10 -1.61479 -0.00108 -0.04479 -0.06500 -0.10984 -1.72463 D11 1.16392 0.00092 0.04785 0.08227 0.13034 1.29426 D12 -3.01753 0.00040 0.05015 0.07853 0.12861 -2.88892 D13 -0.99367 0.00085 0.05580 0.09176 0.14774 -0.84593 D14 -3.01754 0.00040 0.05015 0.07854 0.12862 -2.88892 D15 -0.91581 -0.00011 0.05245 0.07481 0.12690 -0.78891 D16 1.10806 0.00033 0.05809 0.08804 0.14602 1.25408 D17 -0.99367 0.00085 0.05579 0.09178 0.14774 -0.84593 D18 1.10806 0.00033 0.05809 0.08804 0.14602 1.25408 D19 3.13192 0.00078 0.06373 0.10127 0.16515 -2.98612 D20 -0.00138 -0.00008 0.00221 -0.00049 0.00172 0.00034 D21 3.11445 0.00032 0.03020 -0.03180 -0.00159 3.11286 D22 3.13545 0.00017 0.00846 0.01244 0.02090 -3.12684 D23 -0.03190 0.00057 0.03645 -0.01887 0.01759 -0.01431 D24 -1.61476 -0.00108 -0.04478 -0.06503 -0.10985 -1.72461 D25 2.59289 -0.00138 -0.04324 -0.07978 -0.12303 2.46986 D26 0.52522 -0.00082 -0.05449 -0.06858 -0.12301 0.40221 D27 1.50190 -0.00069 -0.01765 -0.09528 -0.11298 1.38892 D28 -0.57363 -0.00098 -0.01611 -0.11003 -0.12616 -0.69979 D29 -2.64130 -0.00042 -0.02736 -0.09883 -0.12614 -2.76744 Item Value Threshold Converged? Maximum Force 0.002681 0.000450 NO RMS Force 0.000717 0.000300 NO Maximum Displacement 0.249053 0.001800 NO RMS Displacement 0.085883 0.001200 NO Predicted change in Energy=-1.366644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009430 -0.107088 0.030354 2 1 0 -0.116635 -0.076798 1.101203 3 6 0 1.174556 -0.333277 -0.497747 4 1 0 2.044742 -0.490271 0.111064 5 1 0 1.324788 -0.357846 -1.561001 6 6 0 -1.264928 0.156424 -0.759682 7 1 0 -2.104422 -0.335043 -0.277354 8 1 0 -1.178698 -0.247991 -1.761812 9 1 0 1.085157 3.506075 -2.159525 10 6 0 0.435872 3.048756 -1.437162 11 6 0 -0.636872 2.376528 -1.796612 12 1 0 0.716102 3.158382 -0.406078 13 1 0 -0.876668 2.277658 -2.841530 14 6 0 -1.572282 1.679964 -0.842843 15 1 0 -2.594997 1.803350 -1.186006 16 1 0 -1.503082 2.115101 0.147671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076629 0.000000 3 C 1.316007 2.071134 0.000000 4 H 2.091164 2.413065 1.073556 0.000000 5 H 2.091753 3.040399 1.074097 1.825287 0.000000 6 C 1.506608 2.199059 2.501899 3.482861 2.759206 7 H 2.129703 2.432777 3.286377 4.170194 3.661660 8 H 2.144504 3.058454 2.672628 3.735897 2.513929 9 H 4.364475 4.991356 4.184510 4.695441 3.917339 10 C 3.508740 4.064192 3.586963 4.184517 3.522847 11 C 3.146400 3.832335 3.508755 4.364495 3.373489 12 H 3.373450 3.664933 3.522820 3.917319 3.750761 13 H 3.832340 4.654703 4.064212 4.991380 3.664975 14 C 2.529532 2.997405 3.423061 4.324664 3.614061 15 H 3.437217 3.861161 4.387300 5.335753 4.491782 16 H 2.680090 2.763309 3.685222 4.401858 4.126970 6 7 8 9 10 6 C 0.000000 7 H 1.085786 0.000000 8 H 1.084090 1.751616 0.000000 9 H 4.324653 5.335745 4.401844 0.000000 10 C 3.423052 4.387294 3.685211 1.073555 0.000000 11 C 2.529533 3.437218 2.680090 2.091164 1.316007 12 H 3.614038 4.491765 4.126943 1.825286 1.074096 13 H 2.997410 3.861164 2.763316 2.413068 2.071136 14 C 1.556457 2.159446 2.171733 3.482859 2.501897 15 H 2.159445 2.374666 2.558409 4.170197 3.286378 16 H 2.171733 2.558411 3.055414 3.735899 2.672630 11 12 13 14 15 11 C 0.000000 12 H 2.091751 0.000000 13 H 1.076629 3.040398 0.000000 14 C 1.506608 2.759200 2.199060 0.000000 15 H 2.129701 3.661664 2.432772 1.085786 0.000000 16 H 2.144505 2.513931 3.058454 1.084090 1.751617 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.533726 0.009396 -0.350187 2 1 0 1.897254 0.186728 -1.347950 3 6 0 1.778063 -1.143881 0.234729 4 1 0 2.333741 -1.920387 -0.255966 5 1 0 1.421208 -1.363861 1.223641 6 6 0 0.732793 1.129039 0.262001 7 1 0 1.187318 2.080707 0.003805 8 1 0 0.727862 1.049605 1.343167 9 1 0 -2.333709 -1.920413 0.255966 10 6 0 -1.778046 -1.143897 -0.234728 11 6 0 -1.533735 0.009388 0.350184 12 1 0 -1.421164 -1.363880 -1.223629 13 1 0 -1.897270 0.186718 1.347945 14 6 0 -0.732806 1.129034 -0.262002 15 1 0 -1.187336 2.080699 -0.003800 16 1 0 -0.727875 1.049606 -1.343167 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0258334 2.6911214 1.9769389 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.9676112284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690134787 A.U. after 12 cycles Convg = 0.9068D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001347143 -0.001231124 -0.000604742 2 1 -0.000237088 0.000552366 -0.000006947 3 6 0.000099412 -0.000257314 0.000382855 4 1 0.000086748 -0.000145737 -0.000057482 5 1 -0.000100418 -0.000576520 0.000263062 6 6 -0.001250637 -0.000917184 0.001044026 7 1 0.000238521 -0.000613541 -0.000395783 8 1 0.000442152 0.000263532 0.000007548 9 1 0.000032498 0.000170109 0.000048024 10 6 -0.000061239 0.000262884 -0.000385745 11 6 0.000853945 0.001665444 0.000440264 12 1 -0.000347887 0.000488865 -0.000229210 13 1 -0.000006996 -0.000599996 0.000025551 14 6 -0.001641646 0.000345609 -0.000828494 15 1 0.000042518 0.000669231 0.000375285 16 1 0.000502974 -0.000076624 -0.000078211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001665444 RMS 0.000614995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003021028 RMS 0.000861000 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 Trust test= 1.08D+00 RLast= 6.00D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00317 0.00395 0.00684 0.01731 0.02135 Eigenvalues --- 0.03191 0.03192 0.03259 0.03431 0.04209 Eigenvalues --- 0.04821 0.05465 0.05882 0.09099 0.09767 Eigenvalues --- 0.12682 0.13026 0.15924 0.15996 0.16000 Eigenvalues --- 0.16000 0.16006 0.16021 0.21377 0.21955 Eigenvalues --- 0.22001 0.25713 0.31546 0.31738 0.35466 Eigenvalues --- 0.35500 0.35549 0.35554 0.36475 0.36480 Eigenvalues --- 0.36719 0.36727 0.36955 0.37034 0.47699 Eigenvalues --- 0.62774 0.627971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.43000074D-04. Quartic linear search produced a step of 0.33105. Iteration 1 RMS(Cart)= 0.07864992 RMS(Int)= 0.00251304 Iteration 2 RMS(Cart)= 0.00355196 RMS(Int)= 0.00006210 Iteration 3 RMS(Cart)= 0.00000449 RMS(Int)= 0.00006199 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03453 0.00003 0.00021 0.00019 0.00040 2.03493 R2 2.48689 0.00001 -0.00019 0.00016 -0.00003 2.48686 R3 2.84708 0.00127 -0.00116 0.00338 0.00223 2.84930 R4 2.02873 0.00006 -0.00019 0.00006 -0.00014 2.02859 R5 2.02975 -0.00026 0.00070 -0.00026 0.00044 2.03019 R6 2.05184 -0.00008 0.00059 0.00002 0.00061 2.05245 R7 2.04863 -0.00007 -0.00001 -0.00012 -0.00013 2.04851 R8 2.94128 0.00302 -0.00807 0.00490 -0.00318 2.93810 R9 2.02872 0.00006 -0.00020 0.00006 -0.00014 2.02858 R10 2.48689 0.00001 -0.00019 0.00016 -0.00003 2.48686 R11 2.02975 -0.00026 0.00069 -0.00025 0.00043 2.03018 R12 2.03453 0.00003 0.00021 0.00019 0.00039 2.03493 R13 2.84708 0.00127 -0.00116 0.00338 0.00222 2.84930 R14 2.05184 -0.00008 0.00059 0.00002 0.00061 2.05245 R15 2.04863 -0.00007 -0.00001 -0.00012 -0.00013 2.04851 A1 2.08697 -0.00026 0.00073 0.00108 0.00181 2.08878 A2 2.01935 -0.00099 -0.00088 -0.00476 -0.00564 2.01372 A3 2.17653 0.00126 0.00013 0.00375 0.00387 2.18040 A4 2.12564 0.00012 -0.00014 0.00117 0.00098 2.12663 A5 2.12587 -0.00001 -0.00082 -0.00049 -0.00135 2.12452 A6 2.03159 -0.00011 0.00094 -0.00045 0.00045 2.03204 A7 1.90942 -0.00101 0.00041 0.00396 0.00454 1.91396 A8 1.93179 -0.00107 0.00012 -0.00610 -0.00604 1.92576 A9 1.94312 0.00297 -0.01190 -0.00072 -0.01262 1.93050 A10 1.87893 0.00033 -0.00028 -0.00060 -0.00099 1.87794 A11 1.89033 -0.00079 0.00928 0.00475 0.01401 1.90434 A12 1.90866 -0.00051 0.00306 -0.00105 0.00181 1.91047 A13 2.12564 0.00012 -0.00013 0.00116 0.00099 2.12663 A14 2.03159 -0.00011 0.00095 -0.00045 0.00046 2.03204 A15 2.12587 -0.00001 -0.00084 -0.00048 -0.00136 2.12451 A16 2.08697 -0.00027 0.00073 0.00108 0.00181 2.08878 A17 2.17652 0.00126 0.00012 0.00375 0.00387 2.18039 A18 2.01935 -0.00099 -0.00088 -0.00476 -0.00564 2.01372 A19 1.94312 0.00297 -0.01190 -0.00072 -0.01262 1.93050 A20 1.89033 -0.00079 0.00928 0.00475 0.01401 1.90434 A21 1.90866 -0.00051 0.00306 -0.00105 0.00181 1.91047 A22 1.90942 -0.00101 0.00041 0.00397 0.00454 1.91396 A23 1.93179 -0.00107 0.00012 -0.00610 -0.00604 1.92576 A24 1.87893 0.00033 -0.00027 -0.00060 -0.00099 1.87794 D1 0.00034 -0.00002 0.00056 0.00527 0.00583 0.00617 D2 -3.12686 -0.00063 0.00690 -0.01438 -0.00748 -3.13434 D3 3.11287 0.00024 -0.00053 0.00824 0.00772 3.12059 D4 -0.01432 -0.00038 0.00582 -0.01141 -0.00559 -0.01991 D5 -0.69980 -0.00089 -0.04176 -0.06786 -0.10965 -0.80945 D6 -2.76745 -0.00001 -0.04175 -0.06590 -0.10758 -2.87503 D7 1.38892 -0.00066 -0.03739 -0.05983 -0.09725 1.29166 D8 2.46984 -0.00114 -0.04073 -0.07081 -0.11157 2.35827 D9 0.40219 -0.00027 -0.04072 -0.06884 -0.10950 0.29269 D10 -1.72463 -0.00092 -0.03636 -0.06278 -0.09917 -1.82381 D11 1.29426 0.00024 0.04315 -0.04834 -0.00511 1.28915 D12 -2.88892 0.00030 0.04258 -0.04081 0.00173 -2.88719 D13 -0.84593 -0.00004 0.04891 -0.03943 0.00956 -0.83637 D14 -2.88892 0.00030 0.04258 -0.04082 0.00173 -2.88719 D15 -0.78891 0.00036 0.04201 -0.03328 0.00856 -0.78034 D16 1.25408 0.00002 0.04834 -0.03190 0.01640 1.27048 D17 -0.84593 -0.00004 0.04891 -0.03943 0.00956 -0.83637 D18 1.25408 0.00002 0.04834 -0.03190 0.01640 1.27048 D19 -2.98612 -0.00032 0.05467 -0.03052 0.02423 -2.96189 D20 0.00034 -0.00002 0.00057 0.00528 0.00585 0.00618 D21 3.11286 0.00024 -0.00053 0.00828 0.00775 3.12061 D22 -3.12684 -0.00063 0.00692 -0.01443 -0.00751 -3.13435 D23 -0.01431 -0.00038 0.00582 -0.01143 -0.00560 -0.01992 D24 -1.72461 -0.00092 -0.03637 -0.06280 -0.09920 -1.82381 D25 2.46986 -0.00114 -0.04073 -0.07084 -0.11160 2.35826 D26 0.40221 -0.00027 -0.04072 -0.06887 -0.10953 0.29268 D27 1.38892 -0.00066 -0.03740 -0.05983 -0.09727 1.29166 D28 -0.69979 -0.00089 -0.04176 -0.06787 -0.10966 -0.80945 D29 -2.76744 -0.00001 -0.04176 -0.06590 -0.10759 -2.87503 Item Value Threshold Converged? Maximum Force 0.003021 0.000450 NO RMS Force 0.000861 0.000300 NO Maximum Displacement 0.333939 0.001800 NO RMS Displacement 0.078173 0.001200 NO Predicted change in Energy=-4.185600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003412 -0.095867 0.016621 2 1 0 -0.084789 0.023308 1.083204 3 6 0 1.166987 -0.413914 -0.509470 4 1 0 2.040052 -0.565698 0.096404 5 1 0 1.293704 -0.534559 -1.569457 6 6 0 -1.258503 0.158141 -0.768533 7 1 0 -2.092413 -0.351745 -0.294992 8 1 0 -1.162179 -0.235154 -1.774092 9 1 0 1.054421 3.574517 -2.142217 10 6 0 0.400121 3.120827 -1.422205 11 6 0 -0.618901 2.371379 -1.785185 12 1 0 0.621992 3.310376 -0.388270 13 1 0 -0.807072 2.197574 -2.831113 14 6 0 -1.564481 1.681058 -0.835053 15 1 0 -2.587807 1.823857 -1.169794 16 1 0 -1.481340 2.109825 0.157092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076839 0.000000 3 C 1.315991 2.072370 0.000000 4 H 2.091653 2.415710 1.073483 0.000000 5 H 2.091159 3.041064 1.074330 1.825678 0.000000 6 C 1.507786 2.196523 2.505467 3.486048 2.763164 7 H 2.134259 2.463867 3.267041 4.156470 3.622633 8 H 2.141181 3.064590 2.656358 3.723211 2.482514 9 H 4.385991 4.930743 4.311162 4.808771 4.155697 10 C 3.546085 4.013332 3.730357 4.311151 3.765903 11 C 3.117864 3.745179 3.546082 4.385981 3.485552 12 H 3.485551 3.670094 3.765905 4.155690 4.077981 13 H 3.745176 4.535526 4.013328 4.930735 3.670093 14 C 2.518154 2.935529 3.457721 4.348355 3.690194 15 H 3.436180 3.818779 4.420647 5.360066 4.559384 16 H 2.662573 2.676114 3.718494 4.422930 4.204118 6 7 8 9 10 6 C 0.000000 7 H 1.086108 0.000000 8 H 1.084024 1.751190 0.000000 9 H 4.348362 5.360069 4.422943 0.000000 10 C 3.457721 4.420644 3.718496 1.073481 0.000000 11 C 2.518153 3.436178 2.662571 2.091655 1.315992 12 H 3.690183 4.559367 4.204111 1.825677 1.074326 13 H 2.935526 3.818775 2.676109 2.415720 2.072373 14 C 1.554775 2.168564 2.171523 3.486046 2.505463 15 H 2.168564 2.396651 2.576260 4.156470 3.267041 16 H 2.171522 2.576260 3.054548 3.723202 2.656351 11 12 13 14 15 11 C 0.000000 12 H 2.091149 0.000000 13 H 1.076838 3.041057 0.000000 14 C 1.507785 2.763143 2.196523 0.000000 15 H 2.134262 3.622613 2.463871 1.086111 0.000000 16 H 2.141180 2.482488 3.064589 1.084023 1.751192 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.511263 -0.006162 -0.382566 2 1 0 1.769420 0.135076 -1.418417 3 6 0 1.851258 -1.121560 0.227452 4 1 0 2.388352 -1.902109 -0.277165 5 1 0 1.604780 -1.299714 1.257838 6 6 0 0.736142 1.121959 0.249849 7 1 0 1.198312 2.071081 -0.005491 8 1 0 0.750981 1.030246 1.329884 9 1 0 -2.388363 -1.902106 0.277151 10 6 0 -1.851258 -1.121560 -0.227453 11 6 0 -1.511260 -0.006164 0.382570 12 1 0 -1.604783 -1.299692 -1.257839 13 1 0 -1.769413 0.135074 1.418422 14 6 0 -0.736144 1.121956 -0.249850 15 1 0 -1.198314 2.071082 0.005488 16 1 0 -0.750983 1.030240 -1.329884 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0977917 2.6007766 1.9510934 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4382865765 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.690648802 A.U. after 12 cycles Convg = 0.3177D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000641923 -0.002021958 -0.000174129 2 1 0.000025035 0.000323260 -0.000006016 3 6 -0.000888300 -0.000873296 0.000374939 4 1 0.000094706 0.000232012 -0.000102999 5 1 0.000140407 -0.000061142 0.000224363 6 6 0.000382000 -0.000843210 0.001167174 7 1 0.000307735 0.000253179 0.000185394 8 1 -0.000040942 0.000168776 -0.000267079 9 1 0.000190522 -0.000176190 0.000080719 10 6 -0.001200721 0.000460567 -0.000220324 11 6 -0.000152346 0.002119550 0.000137376 12 1 0.000075202 0.000104233 -0.000237629 13 1 0.000146183 -0.000289400 -0.000007038 14 6 -0.000138721 0.000890324 -0.001186482 15 1 0.000352687 -0.000122932 -0.000234111 16 1 0.000064630 -0.000163772 0.000265841 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119550 RMS 0.000612268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004823192 RMS 0.001107525 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 Trust test= 1.23D+00 RLast= 3.71D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00249 0.00338 0.00684 0.01736 0.02172 Eigenvalues --- 0.03191 0.03191 0.03400 0.03486 0.04281 Eigenvalues --- 0.04891 0.05447 0.05909 0.09017 0.09796 Eigenvalues --- 0.12607 0.12954 0.15937 0.15996 0.15997 Eigenvalues --- 0.16000 0.16000 0.16024 0.21728 0.21934 Eigenvalues --- 0.22001 0.26176 0.31738 0.31898 0.35455 Eigenvalues --- 0.35500 0.35549 0.35595 0.36473 0.36480 Eigenvalues --- 0.36725 0.36729 0.36971 0.37034 0.42545 Eigenvalues --- 0.62774 0.629971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.36631037D-04. Quartic linear search produced a step of 0.74654. Iteration 1 RMS(Cart)= 0.10401547 RMS(Int)= 0.00392658 Iteration 2 RMS(Cart)= 0.00540739 RMS(Int)= 0.00002419 Iteration 3 RMS(Cart)= 0.00001047 RMS(Int)= 0.00002203 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002203 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03493 0.00003 0.00030 0.00026 0.00055 2.03548 R2 2.48686 -0.00061 -0.00002 -0.00156 -0.00158 2.48528 R3 2.84930 0.00058 0.00166 -0.00014 0.00152 2.85082 R4 2.02859 -0.00001 -0.00010 -0.00033 -0.00043 2.02816 R5 2.03019 -0.00020 0.00033 0.00022 0.00055 2.03074 R6 2.05245 -0.00027 0.00045 -0.00071 -0.00026 2.05219 R7 2.04851 0.00018 -0.00009 0.00108 0.00098 2.04949 R8 2.93810 0.00295 -0.00237 0.00294 0.00056 2.93866 R9 2.02858 -0.00001 -0.00010 -0.00033 -0.00043 2.02815 R10 2.48686 -0.00061 -0.00002 -0.00156 -0.00158 2.48528 R11 2.03018 -0.00019 0.00032 0.00023 0.00056 2.03074 R12 2.03493 0.00003 0.00029 0.00026 0.00055 2.03548 R13 2.84930 0.00058 0.00166 -0.00014 0.00152 2.85082 R14 2.05245 -0.00028 0.00046 -0.00072 -0.00026 2.05219 R15 2.04851 0.00018 -0.00010 0.00108 0.00098 2.04949 A1 2.08878 -0.00020 0.00135 0.00083 0.00218 2.09096 A2 2.01372 -0.00032 -0.00421 0.00015 -0.00407 2.00965 A3 2.18040 0.00051 0.00289 -0.00113 0.00176 2.18216 A4 2.12663 0.00000 0.00073 -0.00013 0.00056 2.12719 A5 2.12452 0.00018 -0.00101 0.00119 0.00015 2.12467 A6 2.03204 -0.00018 0.00034 -0.00108 -0.00078 2.03126 A7 1.91396 -0.00165 0.00339 -0.00510 -0.00168 1.91228 A8 1.92576 -0.00121 -0.00451 0.00135 -0.00319 1.92257 A9 1.93050 0.00482 -0.00942 0.01159 0.00215 1.93266 A10 1.87794 0.00078 -0.00074 0.00152 0.00076 1.87870 A11 1.90434 -0.00177 0.01046 -0.00788 0.00258 1.90692 A12 1.91047 -0.00112 0.00135 -0.00190 -0.00062 1.90985 A13 2.12663 0.00000 0.00074 -0.00014 0.00056 2.12719 A14 2.03204 -0.00018 0.00034 -0.00108 -0.00078 2.03126 A15 2.12451 0.00019 -0.00102 0.00121 0.00015 2.12466 A16 2.08878 -0.00020 0.00135 0.00083 0.00218 2.09096 A17 2.18039 0.00052 0.00289 -0.00112 0.00176 2.18216 A18 2.01372 -0.00032 -0.00421 0.00014 -0.00407 2.00965 A19 1.93050 0.00482 -0.00942 0.01159 0.00216 1.93266 A20 1.90434 -0.00177 0.01046 -0.00788 0.00258 1.90692 A21 1.91047 -0.00112 0.00135 -0.00190 -0.00062 1.90985 A22 1.91396 -0.00165 0.00339 -0.00511 -0.00168 1.91228 A23 1.92576 -0.00121 -0.00451 0.00135 -0.00319 1.92257 A24 1.87794 0.00078 -0.00074 0.00152 0.00076 1.87870 D1 0.00617 -0.00030 0.00435 -0.00584 -0.00148 0.00468 D2 -3.13434 -0.00012 -0.00558 0.01617 0.01059 -3.12375 D3 3.12059 -0.00014 0.00576 -0.01286 -0.00710 3.11349 D4 -0.01991 0.00004 -0.00417 0.00915 0.00497 -0.01494 D5 -0.80945 -0.00053 -0.08186 -0.04357 -0.12542 -0.93487 D6 -2.87503 0.00025 -0.08031 -0.04312 -0.12340 -2.99843 D7 1.29166 -0.00073 -0.07260 -0.04930 -0.12193 1.16973 D8 2.35827 -0.00068 -0.08329 -0.03682 -0.12011 2.23815 D9 0.29269 0.00010 -0.08175 -0.03637 -0.11810 0.17459 D10 -1.82381 -0.00088 -0.07404 -0.04256 -0.11662 -1.94043 D11 1.28915 0.00074 -0.00381 -0.01193 -0.01572 1.27343 D12 -2.88719 0.00058 0.00129 -0.01607 -0.01478 -2.90197 D13 -0.83637 -0.00014 0.00714 -0.01988 -0.01273 -0.84910 D14 -2.88719 0.00058 0.00129 -0.01606 -0.01478 -2.90197 D15 -0.78034 0.00042 0.00639 -0.02020 -0.01384 -0.79419 D16 1.27048 -0.00030 0.01224 -0.02402 -0.01179 1.25869 D17 -0.83637 -0.00014 0.00714 -0.01988 -0.01273 -0.84909 D18 1.27048 -0.00030 0.01224 -0.02402 -0.01179 1.25869 D19 -2.96189 -0.00102 0.01809 -0.02783 -0.00973 -2.97161 D20 0.00618 -0.00030 0.00436 -0.00587 -0.00150 0.00468 D21 3.12061 -0.00014 0.00579 -0.01292 -0.00714 3.11347 D22 -3.13435 -0.00012 -0.00561 0.01622 0.01062 -3.12373 D23 -0.01992 0.00004 -0.00418 0.00917 0.00498 -0.01494 D24 -1.82381 -0.00088 -0.07406 -0.04255 -0.11663 -1.94045 D25 2.35826 -0.00068 -0.08331 -0.03681 -0.12013 2.23813 D26 0.29268 0.00010 -0.08177 -0.03636 -0.11811 0.17457 D27 1.29166 -0.00073 -0.07261 -0.04932 -0.12196 1.16970 D28 -0.80945 -0.00053 -0.08187 -0.04359 -0.12545 -0.93490 D29 -2.87503 0.00025 -0.08032 -0.04313 -0.12343 -2.99846 Item Value Threshold Converged? Maximum Force 0.004823 0.000450 NO RMS Force 0.001108 0.000300 NO Maximum Displacement 0.428446 0.001800 NO RMS Displacement 0.103388 0.001200 NO Predicted change in Energy=-2.911787D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027172 -0.098159 0.001656 2 1 0 -0.022799 0.132134 1.052693 3 6 0 1.152373 -0.537503 -0.518465 4 1 0 2.034017 -0.680704 0.076573 5 1 0 1.241550 -0.761283 -1.565738 6 6 0 -1.241437 0.161252 -0.772412 7 1 0 -2.070648 -0.351494 -0.294040 8 1 0 -1.150812 -0.229317 -1.780120 9 1 0 1.008225 3.679185 -2.118489 10 6 0 0.341266 3.229910 -1.407722 11 6 0 -0.595899 2.382916 -1.773714 12 1 0 0.487967 3.500320 -0.378078 13 1 0 -0.704819 2.121191 -2.812870 14 6 0 -1.547141 1.684747 -0.833744 15 1 0 -2.567939 1.831835 -1.173856 16 1 0 -1.467873 2.108896 0.161266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077131 0.000000 3 C 1.315153 2.073157 0.000000 4 H 2.091028 2.417438 1.073254 0.000000 5 H 2.090735 3.041867 1.074621 1.825290 0.000000 6 C 1.508590 2.194751 2.506606 3.486870 2.765080 7 H 2.133650 2.498253 3.236175 4.134489 3.571526 8 H 2.139994 3.070487 2.644128 3.714054 2.460152 9 H 4.441374 4.868364 4.512351 4.987903 4.480818 10 C 3.627816 3.972707 3.955007 4.512365 4.094521 11 C 3.113822 3.658283 3.627803 4.441372 3.647666 12 H 3.647682 3.694951 4.094528 4.480841 4.487726 13 H 3.658262 4.400463 3.972671 4.868339 3.694909 14 C 2.520934 2.879734 3.510722 4.387337 3.780962 15 H 3.441120 3.784737 4.459150 5.390215 4.624937 16 H 2.670530 2.605852 3.785651 4.477976 4.308300 6 7 8 9 10 6 C 0.000000 7 H 1.085973 0.000000 8 H 1.084543 1.751987 0.000000 9 H 4.387341 5.390217 4.477982 0.000000 10 C 3.510731 4.459156 3.785661 1.073253 0.000000 11 C 2.520936 3.441121 2.670530 2.091028 1.315153 12 H 3.780967 4.624936 4.308307 1.825292 1.074620 13 H 2.879721 3.784728 2.605835 2.417443 2.073160 14 C 1.555073 2.170626 2.171715 3.486868 2.506604 15 H 2.170624 2.405888 2.573743 4.134487 3.236168 16 H 2.171715 2.573744 3.055610 3.714048 2.644122 11 12 13 14 15 11 C 0.000000 12 H 2.090731 0.000000 13 H 1.077131 3.041865 0.000000 14 C 1.508590 2.765068 2.194751 0.000000 15 H 2.133650 3.571507 2.498262 1.085974 0.000000 16 H 2.139994 2.460135 3.070488 1.084543 1.751987 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.499922 -0.029204 -0.417386 2 1 0 1.624225 0.052005 -1.484234 3 6 0 1.965599 -1.083166 0.216599 4 1 0 2.476062 -1.874560 -0.298178 5 1 0 1.844642 -1.203718 1.277564 6 6 0 0.743361 1.105231 0.227994 7 1 0 1.202066 2.050661 -0.046034 8 1 0 0.789387 1.018409 1.308076 9 1 0 -2.476063 -1.874557 0.298171 10 6 0 -1.965612 -1.083154 -0.216603 11 6 0 -1.499917 -0.029204 0.417389 12 1 0 -1.844663 -1.203690 -1.277570 13 1 0 -1.624195 0.051991 1.484241 14 6 0 -0.743356 1.105230 -0.227992 15 1 0 -1.202060 2.050660 0.046035 16 1 0 -0.789382 1.018407 -1.308074 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2650767 2.4461433 1.8945340 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4163489982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691089256 A.U. after 12 cycles Convg = 0.3510D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000365409 -0.000141059 -0.000204453 2 1 0.000103761 -0.000432123 -0.000029021 3 6 0.000053701 -0.000062065 -0.000262087 4 1 0.000028603 -0.000285845 0.000051634 5 1 0.000048153 -0.000328643 0.000295083 6 6 0.000884779 -0.000155385 0.000670265 7 1 -0.000160785 0.000487446 0.000307169 8 1 -0.000328210 -0.000096893 0.000023300 9 1 -0.000089366 0.000274690 -0.000047352 10 6 0.000062530 0.000082867 0.000253265 11 6 -0.000357047 -0.000002346 0.000259300 12 1 -0.000122223 0.000314939 -0.000289430 13 1 -0.000064690 0.000440440 0.000025786 14 6 0.000652344 0.000459594 -0.000785822 15 1 -0.000006064 -0.000520484 -0.000294462 16 1 -0.000340076 -0.000035134 0.000026825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884779 RMS 0.000321613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003651362 RMS 0.000817670 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 Trust test= 1.51D+00 RLast= 4.22D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00112 0.00438 0.00684 0.01740 0.02236 Eigenvalues --- 0.03191 0.03192 0.03402 0.03822 0.04270 Eigenvalues --- 0.04868 0.05437 0.05858 0.09042 0.09816 Eigenvalues --- 0.12620 0.13081 0.15973 0.15995 0.15998 Eigenvalues --- 0.16000 0.16000 0.16065 0.21729 0.21939 Eigenvalues --- 0.22001 0.26077 0.31662 0.31738 0.33015 Eigenvalues --- 0.35499 0.35549 0.35577 0.35616 0.36480 Eigenvalues --- 0.36492 0.36726 0.36737 0.37033 0.37119 Eigenvalues --- 0.62774 0.633711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.97542843D-04. Quartic linear search produced a step of 1.18820. Iteration 1 RMS(Cart)= 0.20701206 RMS(Int)= 0.01690127 Iteration 2 RMS(Cart)= 0.02520231 RMS(Int)= 0.00019064 Iteration 3 RMS(Cart)= 0.00034820 RMS(Int)= 0.00003264 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00003264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03548 -0.00013 0.00066 -0.00046 0.00019 2.03568 R2 2.48528 0.00030 -0.00188 0.00105 -0.00084 2.48444 R3 2.85082 0.00003 0.00181 -0.00130 0.00050 2.85133 R4 2.02816 0.00009 -0.00051 0.00028 -0.00024 2.02792 R5 2.03074 -0.00022 0.00065 -0.00030 0.00035 2.03109 R6 2.05219 0.00003 -0.00030 0.00089 0.00058 2.05277 R7 2.04949 -0.00001 0.00117 -0.00012 0.00104 2.05053 R8 2.93866 0.00108 0.00067 -0.00384 -0.00317 2.93549 R9 2.02815 0.00009 -0.00051 0.00028 -0.00023 2.02792 R10 2.48528 0.00030 -0.00188 0.00105 -0.00084 2.48444 R11 2.03074 -0.00021 0.00066 -0.00031 0.00035 2.03109 R12 2.03548 -0.00013 0.00066 -0.00046 0.00020 2.03568 R13 2.85082 0.00003 0.00181 -0.00130 0.00050 2.85133 R14 2.05219 0.00003 -0.00031 0.00089 0.00058 2.05277 R15 2.04949 -0.00001 0.00117 -0.00012 0.00104 2.05053 A1 2.09096 -0.00031 0.00259 -0.00116 0.00134 2.09229 A2 2.00965 0.00012 -0.00483 0.00175 -0.00318 2.00647 A3 2.18216 0.00021 0.00209 0.00024 0.00224 2.18440 A4 2.12719 -0.00003 0.00067 -0.00006 0.00056 2.12775 A5 2.12467 0.00020 0.00017 0.00129 0.00142 2.12608 A6 2.03126 -0.00016 -0.00093 -0.00093 -0.00191 2.02935 A7 1.91228 -0.00092 -0.00200 -0.00062 -0.00261 1.90967 A8 1.92257 -0.00102 -0.00379 -0.00286 -0.00668 1.91589 A9 1.93266 0.00365 0.00256 0.01100 0.01356 1.94621 A10 1.87870 0.00056 0.00090 -0.00138 -0.00050 1.87820 A11 1.90692 -0.00172 0.00307 -0.00853 -0.00546 1.90146 A12 1.90985 -0.00066 -0.00074 0.00197 0.00124 1.91108 A13 2.12719 -0.00003 0.00066 -0.00006 0.00056 2.12775 A14 2.03126 -0.00016 -0.00093 -0.00094 -0.00191 2.02935 A15 2.12466 0.00020 0.00018 0.00129 0.00143 2.12609 A16 2.09096 -0.00031 0.00259 -0.00116 0.00133 2.09229 A17 2.18216 0.00021 0.00209 0.00024 0.00224 2.18440 A18 2.00965 0.00012 -0.00484 0.00175 -0.00318 2.00647 A19 1.93266 0.00365 0.00256 0.01099 0.01356 1.94621 A20 1.90692 -0.00172 0.00307 -0.00853 -0.00546 1.90146 A21 1.90985 -0.00066 -0.00074 0.00196 0.00124 1.91108 A22 1.91228 -0.00092 -0.00200 -0.00061 -0.00261 1.90967 A23 1.92257 -0.00102 -0.00379 -0.00286 -0.00668 1.91589 A24 1.87870 0.00056 0.00090 -0.00138 -0.00050 1.87820 D1 0.00468 -0.00001 -0.00176 0.00043 -0.00134 0.00334 D2 -3.12375 -0.00055 0.01258 -0.02763 -0.01506 -3.13880 D3 3.11349 0.00048 -0.00844 0.03266 0.02423 3.13772 D4 -0.01494 -0.00006 0.00590 0.00460 0.01051 -0.00443 D5 -0.93487 0.00001 -0.14903 -0.04282 -0.19185 -1.12672 D6 -2.99843 0.00049 -0.14663 -0.03904 -0.18570 3.09906 D7 1.16973 -0.00040 -0.14487 -0.04684 -0.19171 0.97802 D8 2.23815 -0.00046 -0.14272 -0.07367 -0.21637 2.02178 D9 0.17459 0.00003 -0.14032 -0.06988 -0.21022 -0.03563 D10 -1.94043 -0.00086 -0.13857 -0.07769 -0.21624 -2.15667 D11 1.27343 0.00029 -0.01868 -0.09056 -0.10922 1.16421 D12 -2.90197 0.00035 -0.01757 -0.08991 -0.10746 -3.00944 D13 -0.84910 -0.00036 -0.01512 -0.09540 -0.11052 -0.95961 D14 -2.90197 0.00035 -0.01757 -0.08991 -0.10747 -3.00944 D15 -0.79419 0.00041 -0.01645 -0.08926 -0.10571 -0.89990 D16 1.25869 -0.00030 -0.01401 -0.09475 -0.10877 1.14993 D17 -0.84909 -0.00036 -0.01512 -0.09540 -0.11052 -0.95961 D18 1.25869 -0.00030 -0.01400 -0.09475 -0.10877 1.14993 D19 -2.97161 -0.00100 -0.01156 -0.10024 -0.11182 -3.08344 D20 0.00468 -0.00001 -0.00178 0.00045 -0.00135 0.00334 D21 3.11347 0.00048 -0.00848 0.03272 0.02425 3.13772 D22 -3.12373 -0.00055 0.01261 -0.02768 -0.01508 -3.13881 D23 -0.01494 -0.00006 0.00591 0.00459 0.01052 -0.00442 D24 -1.94045 -0.00086 -0.13858 -0.07770 -0.21627 -2.15671 D25 2.23813 -0.00046 -0.14274 -0.07368 -0.21640 2.02173 D26 0.17457 0.00003 -0.14034 -0.06990 -0.21025 -0.03568 D27 1.16970 -0.00040 -0.14491 -0.04681 -0.19171 0.97799 D28 -0.93490 0.00001 -0.14906 -0.04279 -0.19185 -1.12675 D29 -2.99846 0.00049 -0.14666 -0.03901 -0.18570 3.09902 Item Value Threshold Converged? Maximum Force 0.003651 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.814781 0.001800 NO RMS Displacement 0.212875 0.001200 NO Predicted change in Energy=-3.708430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098574 -0.091015 -0.048121 2 1 0 0.166481 0.328018 0.941946 3 6 0 1.112822 -0.763447 -0.545712 4 1 0 2.019305 -0.915181 0.008248 5 1 0 1.079680 -1.192447 -1.530631 6 6 0 -1.204837 0.169982 -0.762019 7 1 0 -2.013208 -0.323004 -0.229564 8 1 0 -1.166191 -0.249812 -1.761874 9 1 0 0.915812 3.892494 -2.042169 10 6 0 0.223496 3.424759 -1.368723 11 6 0 -0.520761 2.404723 -1.734880 12 1 0 0.171747 3.837011 -0.377471 13 1 0 -0.441729 2.014708 -2.735917 14 6 0 -1.511847 1.690222 -0.849508 15 1 0 -2.513844 1.825394 -1.246667 16 1 0 -1.492299 2.121519 0.145999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077234 0.000000 3 C 1.314710 2.073641 0.000000 4 H 2.090846 2.418738 1.073129 0.000000 5 H 2.091306 3.042924 1.074805 1.824259 0.000000 6 C 1.508857 2.192940 2.507912 3.487977 2.768753 7 H 2.132220 2.558771 3.172696 4.082694 3.466217 8 H 2.135836 3.069291 2.633775 3.704515 2.446624 9 H 4.529068 4.708708 4.894485 5.341877 5.113233 10 C 3.757694 3.864227 4.359968 4.894493 4.698708 11 C 3.075295 3.456936 3.757661 4.529039 3.942431 12 H 3.942489 3.748856 4.698738 5.113275 5.239234 13 H 3.456912 4.091640 3.864165 4.708649 3.748765 14 C 2.531498 2.807436 3.605784 4.471343 3.935699 15 H 3.454543 3.770452 4.510670 5.443804 4.701214 16 H 2.732008 2.569383 3.948183 4.644555 4.517581 6 7 8 9 10 6 C 0.000000 7 H 1.086281 0.000000 8 H 1.085095 1.752361 0.000000 9 H 4.471357 5.443814 4.644567 0.000000 10 C 3.605801 4.510682 3.948199 1.073129 0.000000 11 C 2.531499 3.454543 2.732008 2.090844 1.314710 12 H 3.935729 4.701237 4.517607 1.824262 1.074807 13 H 2.807422 3.770443 2.569368 2.418737 2.073642 14 C 1.553396 2.165357 2.171549 3.487976 2.507912 15 H 2.165357 2.429146 2.527467 4.082679 3.172680 16 H 2.171549 2.527466 3.060970 3.704515 2.633775 11 12 13 14 15 11 C 0.000000 12 H 2.091309 0.000000 13 H 1.077234 3.042928 0.000000 14 C 1.508857 2.768757 2.192939 0.000000 15 H 2.132219 3.466195 2.558782 1.086280 0.000000 16 H 2.135836 2.446627 3.069290 1.085096 1.752359 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.466411 -0.097297 0.462626 2 1 0 -1.356349 -0.172371 1.531589 3 6 0 -2.171861 -0.995985 -0.187883 4 1 0 -2.652244 -1.813034 0.315375 5 1 0 -2.299858 -0.952620 -1.254158 6 6 0 -0.757947 1.075280 -0.169665 7 1 0 -1.199724 2.000454 0.189350 8 1 0 -0.888020 1.045535 -1.246526 9 1 0 2.652265 -1.813016 -0.315362 10 6 0 2.171884 -0.995963 0.187891 11 6 0 1.466396 -0.097307 -0.462623 12 1 0 2.299913 -0.952568 1.254163 13 1 0 1.356307 -0.172410 -1.531582 14 6 0 0.757936 1.075279 0.169655 15 1 0 1.199718 2.000447 -0.189368 16 1 0 0.888009 1.045545 1.246516 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7085211 2.2009208 1.7906904 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8471134737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691579397 A.U. after 13 cycles Convg = 0.2126D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001158575 0.001172966 0.000926938 2 1 0.000497946 -0.000441369 -0.000078727 3 6 0.000416975 -0.000980699 -0.000599645 4 1 0.000019397 -0.000016934 0.000158652 5 1 0.000146338 0.000263279 0.000020410 6 6 0.000964393 0.000847773 -0.000697529 7 1 -0.000359870 0.000429155 0.000309220 8 1 -0.000753701 -0.000072435 0.000101733 9 1 -0.000011581 0.000018719 -0.000158800 10 6 0.000096711 0.001082124 0.000561722 11 6 -0.000749137 -0.001548976 -0.000784182 12 1 0.000230503 -0.000189536 -0.000050033 13 1 0.000299987 0.000599021 0.000019292 14 6 0.001303229 -0.000399798 0.000528847 15 1 -0.000211466 -0.000542150 -0.000266977 16 1 -0.000731150 -0.000221139 0.000009079 ------------------------------------------------------------------- Cartesian Forces: Max 0.001548976 RMS 0.000604428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001242482 RMS 0.000438166 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 Trust test= 1.32D+00 RLast= 7.75D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00096 0.00455 0.00684 0.01741 0.02239 Eigenvalues --- 0.03191 0.03191 0.03428 0.03881 0.04192 Eigenvalues --- 0.04821 0.05421 0.05743 0.09163 0.09897 Eigenvalues --- 0.12703 0.13044 0.15955 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16140 0.21748 0.21956 Eigenvalues --- 0.22000 0.24787 0.31594 0.31738 0.32878 Eigenvalues --- 0.35499 0.35549 0.35590 0.35660 0.36480 Eigenvalues --- 0.36503 0.36726 0.36737 0.37033 0.37096 Eigenvalues --- 0.62774 0.635451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.41940422D-04. Quartic linear search produced a step of 0.06866. Iteration 1 RMS(Cart)= 0.03594907 RMS(Int)= 0.00046677 Iteration 2 RMS(Cart)= 0.00076124 RMS(Int)= 0.00001250 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00001250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03568 -0.00021 0.00001 -0.00057 -0.00055 2.03512 R2 2.48444 0.00098 -0.00006 0.00154 0.00149 2.48593 R3 2.85133 0.00014 0.00003 0.00085 0.00088 2.85221 R4 2.02792 0.00010 -0.00002 0.00027 0.00026 2.02818 R5 2.03109 -0.00013 0.00002 -0.00039 -0.00037 2.03072 R6 2.05277 0.00022 0.00004 0.00061 0.00065 2.05342 R7 2.05053 -0.00009 0.00007 -0.00027 -0.00020 2.05034 R8 2.93549 -0.00121 -0.00022 -0.00385 -0.00407 2.93142 R9 2.02792 0.00010 -0.00002 0.00027 0.00026 2.02818 R10 2.48444 0.00098 -0.00006 0.00154 0.00149 2.48593 R11 2.03109 -0.00013 0.00002 -0.00039 -0.00037 2.03072 R12 2.03568 -0.00021 0.00001 -0.00057 -0.00055 2.03512 R13 2.85133 0.00014 0.00003 0.00085 0.00088 2.85221 R14 2.05277 0.00023 0.00004 0.00061 0.00065 2.05342 R15 2.05053 -0.00009 0.00007 -0.00027 -0.00020 2.05034 A1 2.09229 -0.00038 0.00009 -0.00287 -0.00279 2.08950 A2 2.00647 0.00087 -0.00022 0.00474 0.00451 2.01098 A3 2.18440 -0.00049 0.00015 -0.00185 -0.00170 2.18270 A4 2.12775 -0.00017 0.00004 -0.00107 -0.00104 2.12671 A5 2.12608 0.00013 0.00010 0.00077 0.00086 2.12695 A6 2.02935 0.00004 -0.00013 0.00030 0.00017 2.02951 A7 1.90967 -0.00016 -0.00018 -0.00166 -0.00182 1.90785 A8 1.91589 -0.00005 -0.00046 0.00412 0.00364 1.91953 A9 1.94621 0.00124 0.00093 0.00722 0.00814 1.95435 A10 1.87820 0.00013 -0.00003 -0.00212 -0.00217 1.87604 A11 1.90146 -0.00086 -0.00037 -0.00769 -0.00806 1.89340 A12 1.91108 -0.00034 0.00008 -0.00029 -0.00025 1.91083 A13 2.12775 -0.00017 0.00004 -0.00107 -0.00104 2.12671 A14 2.02935 0.00004 -0.00013 0.00030 0.00016 2.02951 A15 2.12609 0.00013 0.00010 0.00077 0.00086 2.12695 A16 2.09229 -0.00038 0.00009 -0.00287 -0.00279 2.08950 A17 2.18440 -0.00049 0.00015 -0.00184 -0.00170 2.18270 A18 2.00647 0.00087 -0.00022 0.00474 0.00451 2.01098 A19 1.94621 0.00124 0.00093 0.00722 0.00814 1.95435 A20 1.90146 -0.00086 -0.00037 -0.00769 -0.00807 1.89340 A21 1.91108 -0.00034 0.00008 -0.00029 -0.00025 1.91083 A22 1.90967 -0.00016 -0.00018 -0.00166 -0.00182 1.90785 A23 1.91589 -0.00005 -0.00046 0.00412 0.00364 1.91953 A24 1.87820 0.00013 -0.00003 -0.00212 -0.00216 1.87604 D1 0.00334 -0.00003 -0.00009 -0.00225 -0.00233 0.00101 D2 -3.13880 0.00014 -0.00103 0.00529 0.00426 -3.13455 D3 3.13772 0.00015 0.00166 0.00300 0.00466 -3.14081 D4 -0.00443 0.00032 0.00072 0.01053 0.01125 0.00682 D5 -1.12672 0.00028 -0.01317 0.00873 -0.00444 -1.13116 D6 3.09906 0.00024 -0.01275 0.00986 -0.00287 3.09618 D7 0.97802 -0.00012 -0.01316 0.00263 -0.01054 0.96748 D8 2.02178 0.00011 -0.01486 0.00374 -0.01113 2.01065 D9 -0.03563 0.00007 -0.01443 0.00487 -0.00956 -0.04519 D10 -2.15667 -0.00028 -0.01485 -0.00236 -0.01723 -2.17389 D11 1.16421 0.00021 -0.00750 -0.03503 -0.04251 1.12170 D12 -3.00944 0.00022 -0.00738 -0.03763 -0.04501 -3.05444 D13 -0.95961 -0.00031 -0.00759 -0.04479 -0.05236 -1.01198 D14 -3.00944 0.00022 -0.00738 -0.03763 -0.04501 -3.05444 D15 -0.89990 0.00023 -0.00726 -0.04022 -0.04750 -0.94740 D16 1.14993 -0.00030 -0.00747 -0.04738 -0.05486 1.09506 D17 -0.95961 -0.00031 -0.00759 -0.04478 -0.05236 -1.01198 D18 1.14993 -0.00030 -0.00747 -0.04738 -0.05486 1.09507 D19 -3.08344 -0.00083 -0.00768 -0.05454 -0.06222 3.13753 D20 0.00334 -0.00003 -0.00009 -0.00224 -0.00232 0.00101 D21 3.13772 0.00015 0.00167 0.00299 0.00465 -3.14081 D22 -3.13881 0.00014 -0.00104 0.00530 0.00427 -3.13454 D23 -0.00442 0.00032 0.00072 0.01052 0.01124 0.00682 D24 -2.15671 -0.00028 -0.01485 -0.00235 -0.01721 -2.17392 D25 2.02173 0.00011 -0.01486 0.00376 -0.01111 2.01062 D26 -0.03568 0.00007 -0.01444 0.00489 -0.00954 -0.04522 D27 0.97799 -0.00012 -0.01316 0.00263 -0.01054 0.96745 D28 -1.12675 0.00028 -0.01317 0.00873 -0.00444 -1.13119 D29 3.09902 0.00024 -0.01275 0.00986 -0.00287 3.09615 Item Value Threshold Converged? Maximum Force 0.001242 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.100296 0.001800 NO RMS Displacement 0.036029 0.001200 NO Predicted change in Energy=-7.701923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.113744 -0.087128 -0.055874 2 1 0 0.210992 0.353220 0.922104 3 6 0 1.106311 -0.790970 -0.555821 4 1 0 2.020760 -0.943992 -0.015206 5 1 0 1.048822 -1.240117 -1.530373 6 6 0 -1.200905 0.172646 -0.750332 7 1 0 -2.002705 -0.301583 -0.190888 8 1 0 -1.189987 -0.268170 -1.741678 9 1 0 0.909599 3.920363 -2.018355 10 6 0 0.208574 3.448044 -1.357011 11 6 0 -0.504314 2.407093 -1.729492 12 1 0 0.125459 3.869420 -0.371961 13 1 0 -0.388655 2.008804 -2.723369 14 6 0 -1.508920 1.688916 -0.861708 15 1 0 -2.501672 1.808451 -1.287039 16 1 0 -1.523902 2.128929 0.129942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076941 0.000000 3 C 1.315496 2.072445 0.000000 4 H 2.091071 2.415899 1.073265 0.000000 5 H 2.092344 3.042256 1.074611 1.824304 0.000000 6 C 1.509324 2.196156 2.507915 3.488039 2.768689 7 H 2.131567 2.562805 3.168384 4.078213 3.462208 8 H 2.138791 3.073207 2.636771 3.707605 2.449816 9 H 4.532626 4.675346 4.937039 5.376730 5.185370 10 C 3.768207 3.843475 4.406481 4.937047 4.766018 11 C 3.066615 3.429434 3.768186 4.532609 3.969134 12 H 3.969171 3.747744 4.766037 5.185400 5.319952 13 H 3.429412 4.048457 3.843426 4.675300 3.747676 14 C 2.537073 2.814989 3.617020 4.484128 3.945680 15 H 3.456789 3.789005 4.506574 5.444804 4.686042 16 H 2.761760 2.605862 3.989248 4.693457 4.552585 6 7 8 9 10 6 C 0.000000 7 H 1.086624 0.000000 8 H 1.084991 1.751165 0.000000 9 H 4.484138 5.444812 4.693466 0.000000 10 C 3.617033 4.506584 3.989259 1.073265 0.000000 11 C 2.537075 3.456791 2.761762 2.091071 1.315496 12 H 3.945700 4.686058 4.552601 1.824304 1.074611 13 H 2.814978 3.788998 2.605851 2.415898 2.072444 14 C 1.551242 2.157756 2.169390 3.488040 2.507916 15 H 2.157755 2.429560 2.497913 4.078206 3.168374 16 H 2.169390 2.497913 3.059501 3.707607 2.636772 11 12 13 14 15 11 C 0.000000 12 H 2.092344 0.000000 13 H 1.076941 3.042256 0.000000 14 C 1.509324 2.768690 2.196156 0.000000 15 H 2.131566 3.462193 2.562816 1.086624 0.000000 16 H 2.138792 2.449818 3.073207 1.084991 1.751164 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.460187 -0.111563 0.467867 2 1 0 -1.324598 -0.220352 1.530686 3 6 0 -2.195161 -0.983135 -0.188416 4 1 0 -2.670944 -1.808704 0.305510 5 1 0 -2.348138 -0.911294 -1.249654 6 6 0 -0.760638 1.073668 -0.151742 7 1 0 -1.190453 1.990759 0.241901 8 1 0 -0.915407 1.075740 -1.225636 9 1 0 2.670956 -1.808695 -0.305498 10 6 0 2.195177 -0.983119 0.188421 11 6 0 1.460179 -0.111570 -0.467864 12 1 0 2.348175 -0.911255 1.249654 13 1 0 1.324565 -0.220385 -1.530677 14 6 0 0.760630 1.073667 0.151735 15 1 0 1.190446 1.990754 -0.241917 16 1 0 0.915398 1.075749 1.225628 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7630465 2.1769950 1.7785792 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6403947271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691660845 A.U. after 10 cycles Convg = 0.7598D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000595865 0.000382380 0.000115493 2 1 0.000049027 -0.000141999 -0.000013214 3 6 0.000118407 0.000088965 -0.000338996 4 1 -0.000051729 -0.000067301 0.000085229 5 1 -0.000040853 -0.000060575 0.000030177 6 6 0.000626917 0.000230287 -0.000302240 7 1 -0.000152659 0.000019813 0.000145634 8 1 -0.000026492 -0.000153942 0.000082159 9 1 -0.000085171 0.000040367 -0.000075018 10 6 0.000190846 -0.000028175 0.000315933 11 6 -0.000416549 -0.000583015 -0.000039646 12 1 -0.000064730 0.000039927 -0.000022149 13 1 -0.000007230 0.000150397 0.000009901 14 6 0.000703320 0.000032988 0.000202741 15 1 -0.000153008 -0.000080231 -0.000122827 16 1 -0.000094232 0.000130112 -0.000073175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000703320 RMS 0.000233493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000544542 RMS 0.000140715 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 Trust test= 1.06D+00 RLast= 1.60D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00111 0.00396 0.00684 0.01737 0.02235 Eigenvalues --- 0.03191 0.03191 0.03436 0.03915 0.04140 Eigenvalues --- 0.04753 0.05426 0.05640 0.09223 0.10133 Eigenvalues --- 0.12755 0.12877 0.15788 0.15981 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21139 0.21963 Eigenvalues --- 0.22000 0.24236 0.31683 0.31738 0.33631 Eigenvalues --- 0.35499 0.35549 0.35606 0.35677 0.36471 Eigenvalues --- 0.36480 0.36726 0.36736 0.37033 0.37125 Eigenvalues --- 0.62774 0.632951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.32549332D-05. Quartic linear search produced a step of 0.10170. Iteration 1 RMS(Cart)= 0.01207430 RMS(Int)= 0.00005687 Iteration 2 RMS(Cart)= 0.00008090 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03512 -0.00007 -0.00006 -0.00019 -0.00024 2.03488 R2 2.48593 0.00013 0.00015 0.00016 0.00031 2.48624 R3 2.85221 -0.00054 0.00009 -0.00188 -0.00179 2.85042 R4 2.02818 0.00001 0.00003 0.00004 0.00006 2.02824 R5 2.03072 0.00000 -0.00004 -0.00007 -0.00010 2.03062 R6 2.05342 0.00018 0.00007 0.00042 0.00049 2.05391 R7 2.05034 -0.00001 -0.00002 -0.00009 -0.00011 2.05022 R8 2.93142 -0.00032 -0.00041 -0.00005 -0.00047 2.93096 R9 2.02818 0.00001 0.00003 0.00004 0.00006 2.02824 R10 2.48593 0.00013 0.00015 0.00016 0.00031 2.48624 R11 2.03072 0.00000 -0.00004 -0.00007 -0.00010 2.03062 R12 2.03512 -0.00007 -0.00006 -0.00019 -0.00024 2.03488 R13 2.85221 -0.00054 0.00009 -0.00188 -0.00179 2.85042 R14 2.05342 0.00018 0.00007 0.00042 0.00049 2.05391 R15 2.05034 -0.00001 -0.00002 -0.00009 -0.00011 2.05022 A1 2.08950 0.00006 -0.00028 0.00012 -0.00016 2.08934 A2 2.01098 0.00026 0.00046 0.00146 0.00192 2.01291 A3 2.18270 -0.00031 -0.00017 -0.00159 -0.00176 2.18094 A4 2.12671 -0.00006 -0.00011 -0.00034 -0.00045 2.12626 A5 2.12695 0.00002 0.00009 0.00003 0.00012 2.12706 A6 2.02951 0.00004 0.00002 0.00033 0.00035 2.02986 A7 1.90785 0.00002 -0.00018 -0.00060 -0.00078 1.90707 A8 1.91953 -0.00008 0.00037 0.00008 0.00044 1.91997 A9 1.95435 0.00006 0.00083 0.00022 0.00104 1.95539 A10 1.87604 -0.00001 -0.00022 -0.00013 -0.00035 1.87569 A11 1.89340 -0.00012 -0.00082 -0.00110 -0.00192 1.89148 A12 1.91083 0.00013 -0.00003 0.00149 0.00146 1.91230 A13 2.12671 -0.00006 -0.00011 -0.00034 -0.00045 2.12626 A14 2.02951 0.00004 0.00002 0.00033 0.00035 2.02986 A15 2.12695 0.00002 0.00009 0.00004 0.00012 2.12707 A16 2.08950 0.00006 -0.00028 0.00012 -0.00016 2.08934 A17 2.18270 -0.00031 -0.00017 -0.00159 -0.00176 2.18094 A18 2.01098 0.00026 0.00046 0.00146 0.00192 2.01291 A19 1.95435 0.00006 0.00083 0.00022 0.00104 1.95539 A20 1.89340 -0.00012 -0.00082 -0.00110 -0.00192 1.89148 A21 1.91083 0.00013 -0.00003 0.00149 0.00146 1.91230 A22 1.90785 0.00002 -0.00018 -0.00060 -0.00078 1.90707 A23 1.91953 -0.00008 0.00037 0.00008 0.00044 1.91997 A24 1.87604 -0.00001 -0.00022 -0.00013 -0.00035 1.87569 D1 0.00101 0.00007 -0.00024 0.00182 0.00159 0.00260 D2 -3.13455 -0.00009 0.00043 -0.00294 -0.00251 -3.13705 D3 -3.14081 0.00012 0.00047 0.00181 0.00228 -3.13853 D4 0.00682 -0.00004 0.00114 -0.00296 -0.00181 0.00500 D5 -1.13116 0.00007 -0.00045 0.01964 0.01918 -1.11198 D6 3.09618 0.00011 -0.00029 0.02010 0.01981 3.11599 D7 0.96748 -0.00003 -0.00107 0.01799 0.01692 0.98440 D8 2.01065 0.00003 -0.00113 0.01965 0.01852 2.02917 D9 -0.04519 0.00007 -0.00097 0.02011 0.01914 -0.02604 D10 -2.17389 -0.00007 -0.00175 0.01801 0.01625 -2.15764 D11 1.12170 0.00001 -0.00432 0.00595 0.00163 1.12333 D12 -3.05444 -0.00001 -0.00458 0.00461 0.00003 -3.05441 D13 -1.01198 -0.00001 -0.00533 0.00466 -0.00066 -1.01264 D14 -3.05444 -0.00001 -0.00458 0.00461 0.00003 -3.05441 D15 -0.94740 -0.00003 -0.00483 0.00326 -0.00157 -0.94898 D16 1.09506 -0.00003 -0.00558 0.00332 -0.00226 1.09280 D17 -1.01198 -0.00001 -0.00533 0.00466 -0.00066 -1.01264 D18 1.09507 -0.00003 -0.00558 0.00332 -0.00226 1.09280 D19 3.13753 -0.00003 -0.00633 0.00337 -0.00296 3.13458 D20 0.00101 0.00007 -0.00024 0.00182 0.00159 0.00260 D21 -3.14081 0.00012 0.00047 0.00181 0.00229 -3.13853 D22 -3.13454 -0.00009 0.00043 -0.00295 -0.00251 -3.13705 D23 0.00682 -0.00005 0.00114 -0.00296 -0.00181 0.00501 D24 -2.17392 -0.00007 -0.00175 0.01802 0.01626 -2.15766 D25 2.01062 0.00003 -0.00113 0.01966 0.01853 2.02915 D26 -0.04522 0.00007 -0.00097 0.02012 0.01915 -0.02606 D27 0.96745 -0.00003 -0.00107 0.01801 0.01694 0.98438 D28 -1.13119 0.00007 -0.00045 0.01965 0.01920 -1.11199 D29 3.09615 0.00011 -0.00029 0.02012 0.01983 3.11598 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.044950 0.001800 NO RMS Displacement 0.012096 0.001200 NO Predicted change in Energy=-7.337808D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.110558 -0.086146 -0.051512 2 1 0 0.202414 0.341849 0.932311 3 6 0 1.108883 -0.777668 -0.557586 4 1 0 2.021891 -0.933330 -0.015228 5 1 0 1.056227 -1.216331 -1.537113 6 6 0 -1.202162 0.172699 -0.747907 7 1 0 -2.004921 -0.298183 -0.186513 8 1 0 -1.191715 -0.272730 -1.737130 9 1 0 0.914669 3.910928 -2.018794 10 6 0 0.216214 3.436756 -1.356005 11 6 0 -0.507483 2.404857 -1.733380 12 1 0 0.142203 3.850396 -0.367018 13 1 0 -0.402275 2.015800 -2.731924 14 6 0 -1.510398 1.688323 -0.863931 15 1 0 -2.503040 1.804341 -1.291149 16 1 0 -1.527862 2.132364 0.125817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076812 0.000000 3 C 1.315662 2.072389 0.000000 4 H 2.090988 2.415452 1.073297 0.000000 5 H 2.092515 3.042199 1.074556 1.824481 0.000000 6 C 1.508377 2.196492 2.506062 3.486350 2.766328 7 H 2.130361 2.556117 3.172282 4.080192 3.469545 8 H 2.138232 3.073632 2.634205 3.705213 2.446147 9 H 4.526963 4.685579 4.914853 5.357896 5.151780 10 C 3.758151 3.849029 4.381289 4.914855 4.731769 11 C 3.068510 3.444686 3.758137 4.526950 3.949267 12 H 3.949292 3.741895 4.731782 5.151797 5.279799 13 H 3.444675 4.073619 3.849000 4.685551 3.741854 14 C 2.536979 2.823686 3.610483 4.480003 3.934177 15 H 3.455653 3.795015 4.500097 5.440388 4.674755 16 H 2.763631 2.617295 3.985944 4.692454 4.544954 6 7 8 9 10 6 C 0.000000 7 H 1.086883 0.000000 8 H 1.084932 1.751104 0.000000 9 H 4.480009 5.440392 4.692460 0.000000 10 C 3.610491 4.500102 3.985951 1.073297 0.000000 11 C 2.536980 3.455653 2.763631 2.090987 1.315662 12 H 3.934190 4.674765 4.544965 1.824481 1.074556 13 H 2.823680 3.795011 2.617289 2.415452 2.072389 14 C 1.550996 2.156305 2.170198 3.486349 2.506062 15 H 2.156305 2.426716 2.496536 4.080185 3.172275 16 H 2.170198 2.496536 3.060725 3.705213 2.634205 11 12 13 14 15 11 C 0.000000 12 H 2.092515 0.000000 13 H 1.076812 3.042200 0.000000 14 C 1.508377 2.766328 2.196492 0.000000 15 H 2.130360 3.469535 2.556122 1.086883 0.000000 16 H 2.138232 2.446147 3.073632 1.084932 1.751103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.461066 -0.108192 0.468225 2 1 0 -1.340504 -0.208892 1.533517 3 6 0 -2.182168 -0.988225 -0.192472 4 1 0 -2.661974 -1.811748 0.301050 5 1 0 -2.321997 -0.923502 -1.255923 6 6 0 -0.760553 1.075190 -0.151525 7 1 0 -1.188631 1.992715 0.243712 8 1 0 -0.917156 1.078774 -1.225089 9 1 0 2.661985 -1.811740 -0.301043 10 6 0 2.182178 -0.988215 0.192475 11 6 0 1.461060 -0.108197 -0.468223 12 1 0 2.322021 -0.923478 1.255924 13 1 0 1.340485 -0.208911 -1.533513 14 6 0 0.760549 1.075189 0.151520 15 1 0 1.188628 1.992711 -0.243721 16 1 0 0.917152 1.078778 1.225085 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7319753 2.1909601 1.7859899 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7570426669 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691666393 A.U. after 10 cycles Convg = 0.1750D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012157 -0.000024007 -0.000180119 2 1 -0.000013377 0.000015477 -0.000003414 3 6 -0.000000413 -0.000063799 0.000131737 4 1 0.000023051 0.000020195 -0.000034376 5 1 -0.000002334 0.000018955 -0.000023044 6 6 0.000031306 0.000082468 0.000178889 7 1 -0.000057799 -0.000042754 -0.000007823 8 1 0.000029298 0.000030453 0.000004029 9 1 0.000033668 -0.000009008 0.000030207 10 6 -0.000043273 0.000055245 -0.000128384 11 6 0.000005394 0.000022871 0.000180603 12 1 0.000008328 -0.000017926 0.000022366 13 1 -0.000005869 -0.000019269 0.000004892 14 6 0.000034434 -0.000069520 -0.000183660 15 1 -0.000067979 0.000017823 0.000017150 16 1 0.000037722 -0.000017203 -0.000009052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183660 RMS 0.000066090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078276 RMS 0.000030031 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 Trust test= 7.56D-01 RLast= 6.43D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00127 0.00391 0.00684 0.01735 0.02233 Eigenvalues --- 0.03191 0.03191 0.03435 0.04113 0.04132 Eigenvalues --- 0.04948 0.05426 0.05626 0.09233 0.10140 Eigenvalues --- 0.12654 0.12762 0.15795 0.15979 0.16000 Eigenvalues --- 0.16000 0.16000 0.16108 0.21275 0.21963 Eigenvalues --- 0.22000 0.23763 0.31373 0.31738 0.33373 Eigenvalues --- 0.35443 0.35500 0.35549 0.35615 0.36468 Eigenvalues --- 0.36480 0.36726 0.36736 0.37033 0.37113 Eigenvalues --- 0.62774 0.632191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.15098170D-07. Quartic linear search produced a step of -0.19478. Iteration 1 RMS(Cart)= 0.00623152 RMS(Int)= 0.00001575 Iteration 2 RMS(Cart)= 0.00002156 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03488 0.00000 0.00005 -0.00004 0.00000 2.03488 R2 2.48624 0.00000 -0.00006 0.00005 -0.00001 2.48623 R3 2.85042 -0.00005 0.00035 -0.00056 -0.00021 2.85021 R4 2.02824 0.00000 -0.00001 0.00000 -0.00001 2.02823 R5 2.03062 0.00001 0.00002 0.00004 0.00006 2.03067 R6 2.05391 0.00006 -0.00010 0.00028 0.00019 2.05410 R7 2.05022 -0.00002 0.00002 -0.00003 -0.00001 2.05021 R8 2.93096 -0.00003 0.00009 -0.00052 -0.00043 2.93053 R9 2.02824 0.00000 -0.00001 0.00000 -0.00001 2.02823 R10 2.48624 0.00000 -0.00006 0.00005 -0.00001 2.48623 R11 2.03062 0.00001 0.00002 0.00004 0.00006 2.03067 R12 2.03488 0.00000 0.00005 -0.00004 0.00000 2.03488 R13 2.85042 -0.00005 0.00035 -0.00056 -0.00021 2.85021 R14 2.05391 0.00006 -0.00010 0.00028 0.00019 2.05410 R15 2.05022 -0.00002 0.00002 -0.00003 -0.00001 2.05021 A1 2.08934 -0.00002 0.00003 -0.00004 -0.00001 2.08933 A2 2.01291 -0.00006 -0.00037 0.00011 -0.00026 2.01264 A3 2.18094 0.00008 0.00034 -0.00007 0.00028 2.18121 A4 2.12626 0.00004 0.00009 0.00010 0.00019 2.12645 A5 2.12706 -0.00003 -0.00002 -0.00012 -0.00014 2.12692 A6 2.02986 -0.00001 -0.00007 0.00002 -0.00005 2.02981 A7 1.90707 0.00002 0.00015 0.00021 0.00037 1.90743 A8 1.91997 -0.00003 -0.00009 -0.00047 -0.00055 1.91942 A9 1.95539 0.00004 -0.00020 0.00049 0.00029 1.95568 A10 1.87569 0.00000 0.00007 -0.00014 -0.00007 1.87562 A11 1.89148 0.00000 0.00037 -0.00020 0.00017 1.89165 A12 1.91230 -0.00002 -0.00028 0.00009 -0.00020 1.91210 A13 2.12626 0.00004 0.00009 0.00010 0.00019 2.12645 A14 2.02986 -0.00001 -0.00007 0.00002 -0.00005 2.02981 A15 2.12707 -0.00003 -0.00002 -0.00012 -0.00014 2.12692 A16 2.08934 -0.00002 0.00003 -0.00004 -0.00001 2.08933 A17 2.18094 0.00008 0.00034 -0.00007 0.00028 2.18121 A18 2.01291 -0.00006 -0.00037 0.00011 -0.00026 2.01264 A19 1.95539 0.00004 -0.00020 0.00049 0.00029 1.95568 A20 1.89148 0.00000 0.00037 -0.00020 0.00017 1.89165 A21 1.91230 -0.00002 -0.00028 0.00009 -0.00020 1.91210 A22 1.90707 0.00002 0.00015 0.00021 0.00037 1.90743 A23 1.91997 -0.00003 -0.00009 -0.00047 -0.00055 1.91942 A24 1.87569 0.00000 0.00007 -0.00014 -0.00007 1.87562 D1 0.00260 -0.00003 -0.00031 -0.00049 -0.00080 0.00180 D2 -3.13705 0.00002 0.00049 -0.00015 0.00034 -3.13672 D3 -3.13853 -0.00003 -0.00044 0.00029 -0.00015 -3.13868 D4 0.00500 0.00002 0.00035 0.00063 0.00098 0.00598 D5 -1.11198 -0.00002 -0.00374 -0.00285 -0.00659 -1.11856 D6 3.11599 -0.00002 -0.00386 -0.00253 -0.00639 3.10961 D7 0.98440 0.00001 -0.00330 -0.00265 -0.00594 0.97846 D8 2.02917 -0.00002 -0.00361 -0.00360 -0.00721 2.02196 D9 -0.02604 -0.00002 -0.00373 -0.00328 -0.00701 -0.03305 D10 -2.15764 0.00001 -0.00317 -0.00340 -0.00656 -2.16420 D11 1.12333 -0.00005 -0.00032 -0.00394 -0.00426 1.11908 D12 -3.05441 -0.00001 -0.00001 -0.00350 -0.00351 -3.05792 D13 -1.01264 -0.00002 0.00013 -0.00373 -0.00361 -1.01624 D14 -3.05441 -0.00001 -0.00001 -0.00350 -0.00351 -3.05792 D15 -0.94898 0.00003 0.00031 -0.00306 -0.00276 -0.95173 D16 1.09280 0.00002 0.00044 -0.00330 -0.00286 1.08994 D17 -1.01264 -0.00002 0.00013 -0.00373 -0.00361 -1.01624 D18 1.09280 0.00002 0.00044 -0.00330 -0.00286 1.08994 D19 3.13458 0.00001 0.00058 -0.00353 -0.00296 3.13162 D20 0.00260 -0.00003 -0.00031 -0.00049 -0.00080 0.00180 D21 -3.13853 -0.00003 -0.00045 0.00029 -0.00015 -3.13868 D22 -3.13705 0.00002 0.00049 -0.00015 0.00034 -3.13672 D23 0.00501 0.00002 0.00035 0.00063 0.00098 0.00599 D24 -2.15766 0.00001 -0.00317 -0.00339 -0.00656 -2.16422 D25 2.02915 -0.00002 -0.00361 -0.00359 -0.00720 2.02195 D26 -0.02606 -0.00002 -0.00373 -0.00327 -0.00700 -0.03307 D27 0.98438 0.00001 -0.00330 -0.00264 -0.00594 0.97844 D28 -1.11199 -0.00002 -0.00374 -0.00284 -0.00658 -1.11858 D29 3.11598 -0.00002 -0.00386 -0.00252 -0.00639 3.10959 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.022052 0.001800 NO RMS Displacement 0.006227 0.001200 NO Predicted change in Energy=-7.028765D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112717 -0.085758 -0.053697 2 1 0 0.208613 0.347880 0.927267 3 6 0 1.107291 -0.783877 -0.558081 4 1 0 2.021475 -0.938977 -0.017557 5 1 0 1.050553 -1.228000 -1.534948 6 6 0 -1.201197 0.173034 -0.747617 7 1 0 -2.003270 -0.297586 -0.184833 8 1 0 -1.192164 -0.272957 -1.736595 9 1 0 0.912486 3.916061 -2.016269 10 6 0 0.212481 3.441911 -1.355111 11 6 0 -0.505052 2.405378 -1.731538 12 1 0 0.132291 3.858980 -0.368016 13 1 0 -0.393606 2.012713 -2.727993 14 6 0 -1.509431 1.688370 -0.864365 15 1 0 -2.501547 1.804364 -1.293064 16 1 0 -1.528437 2.132390 0.125357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076814 0.000000 3 C 1.315656 2.072378 0.000000 4 H 2.091088 2.415608 1.073292 0.000000 5 H 2.092453 3.042164 1.074586 1.824473 0.000000 6 C 1.508266 2.196218 2.506136 3.486426 2.766435 7 H 2.130603 2.558480 3.170392 4.078963 3.466168 8 H 2.137733 3.073072 2.633900 3.704882 2.445925 9 H 4.528341 4.678862 4.924802 5.366199 5.168374 10 C 3.761394 3.844775 4.392406 4.924804 4.747924 11 C 3.066358 3.436839 3.761383 4.528331 3.957271 12 H 3.957289 3.743181 4.747933 5.168387 5.299274 13 H 3.436830 4.061436 3.844753 4.678841 3.743150 14 C 2.536943 2.821088 3.612901 4.481890 3.938073 15 H 3.455860 3.794230 4.501433 5.441559 4.676661 16 H 2.765073 2.616272 3.989833 4.696339 4.549728 6 7 8 9 10 6 C 0.000000 7 H 1.086983 0.000000 8 H 1.084926 1.751132 0.000000 9 H 4.481895 5.441563 4.696344 0.000000 10 C 3.612906 4.501437 3.989838 1.073292 0.000000 11 C 2.536943 3.455860 2.765073 2.091088 1.315656 12 H 3.938082 4.676667 4.549736 1.824472 1.074586 13 H 2.821083 3.794227 2.616267 2.415608 2.072378 14 C 1.550769 2.156307 2.169850 3.486426 2.506136 15 H 2.156308 2.427890 2.495289 4.078959 3.170387 16 H 2.169850 2.495289 3.060333 3.704882 2.633900 11 12 13 14 15 11 C 0.000000 12 H 2.092453 0.000000 13 H 1.076814 3.042164 0.000000 14 C 1.508266 2.766435 2.196218 0.000000 15 H 2.130603 3.466160 2.558485 1.086983 0.000000 16 H 2.137733 2.445925 3.073072 1.084926 1.751132 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.459808 -0.110406 0.468621 2 1 0 -1.332289 -0.216360 1.532595 3 6 0 -2.187863 -0.985369 -0.191171 4 1 0 -2.666099 -1.810286 0.301534 5 1 0 -2.334413 -0.915400 -1.253415 6 6 0 -0.760756 1.074335 -0.149912 7 1 0 -1.188461 1.991241 0.247435 8 1 0 -0.919392 1.079430 -1.223166 9 1 0 2.666106 -1.810280 -0.301528 10 6 0 2.187870 -0.985362 0.191174 11 6 0 1.459803 -0.110409 -0.468620 12 1 0 2.334431 -0.915382 1.253415 13 1 0 1.332274 -0.216375 -1.532591 14 6 0 0.760753 1.074335 0.149909 15 1 0 1.188459 1.991238 -0.247442 16 1 0 0.919389 1.079434 1.223163 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7482662 2.1852553 1.7832793 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7310496618 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691666985 A.U. after 9 cycles Convg = 0.5226D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001933 -0.000006741 0.000019392 2 1 0.000014134 0.000005329 0.000005729 3 6 0.000017785 0.000013582 0.000008679 4 1 -0.000003761 -0.000002416 -0.000003754 5 1 -0.000002086 -0.000001707 -0.000002645 6 6 -0.000012718 -0.000014428 0.000012149 7 1 0.000006996 -0.000002353 -0.000017402 8 1 -0.000016580 0.000002156 -0.000015293 9 1 -0.000003804 0.000000906 0.000004312 10 6 0.000020198 -0.000006131 -0.000011512 11 6 -0.000007085 0.000004942 -0.000018735 12 1 -0.000002194 0.000000900 0.000003003 13 1 0.000014072 0.000000287 -0.000007863 14 6 -0.000018856 0.000008206 -0.000009778 15 1 0.000008018 0.000005287 0.000016283 16 1 -0.000012186 -0.000007820 0.000017434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020198 RMS 0.000010607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032253 RMS 0.000011180 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 Trust test= 8.42D-01 RLast= 2.52D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00150 0.00402 0.00684 0.01736 0.02283 Eigenvalues --- 0.03191 0.03191 0.03437 0.04061 0.04131 Eigenvalues --- 0.04771 0.05425 0.05645 0.09236 0.10107 Eigenvalues --- 0.12764 0.12946 0.15759 0.15977 0.16000 Eigenvalues --- 0.16000 0.16000 0.16076 0.21302 0.21963 Eigenvalues --- 0.22000 0.24529 0.31738 0.31986 0.32997 Eigenvalues --- 0.35356 0.35499 0.35549 0.35734 0.36480 Eigenvalues --- 0.36482 0.36726 0.36742 0.37033 0.37087 Eigenvalues --- 0.62774 0.632141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.97207133D-08. Quartic linear search produced a step of -0.13734. Iteration 1 RMS(Cart)= 0.00129596 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03488 0.00001 0.00000 0.00002 0.00002 2.03491 R2 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R3 2.85021 0.00003 0.00003 0.00007 0.00010 2.85031 R4 2.02823 0.00000 0.00000 -0.00001 -0.00001 2.02822 R5 2.03067 0.00000 -0.00001 0.00001 0.00001 2.03068 R6 2.05410 -0.00001 -0.00003 -0.00001 -0.00004 2.05406 R7 2.05021 0.00001 0.00000 0.00002 0.00002 2.05024 R8 2.93053 0.00001 0.00006 0.00003 0.00008 2.93061 R9 2.02823 0.00000 0.00000 -0.00001 -0.00001 2.02822 R10 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R11 2.03067 0.00000 -0.00001 0.00001 0.00001 2.03068 R12 2.03488 0.00001 0.00000 0.00002 0.00002 2.03491 R13 2.85021 0.00003 0.00003 0.00007 0.00010 2.85031 R14 2.05410 -0.00001 -0.00003 -0.00001 -0.00004 2.05406 R15 2.05021 0.00001 0.00000 0.00002 0.00002 2.05024 A1 2.08933 -0.00001 0.00000 -0.00007 -0.00007 2.08926 A2 2.01264 0.00001 0.00004 -0.00001 0.00003 2.01267 A3 2.18121 0.00000 -0.00004 0.00008 0.00004 2.18125 A4 2.12645 0.00000 -0.00003 0.00006 0.00004 2.12649 A5 2.12692 0.00000 0.00002 -0.00005 -0.00003 2.12689 A6 2.02981 0.00000 0.00001 -0.00001 -0.00001 2.02980 A7 1.90743 0.00001 -0.00005 0.00012 0.00007 1.90751 A8 1.91942 0.00002 0.00008 0.00007 0.00015 1.91957 A9 1.95568 -0.00003 -0.00004 -0.00010 -0.00014 1.95554 A10 1.87562 -0.00001 0.00001 -0.00008 -0.00006 1.87555 A11 1.89165 0.00002 -0.00002 0.00013 0.00010 1.89176 A12 1.91210 -0.00001 0.00003 -0.00014 -0.00012 1.91198 A13 2.12645 0.00000 -0.00003 0.00006 0.00004 2.12649 A14 2.02981 0.00000 0.00001 -0.00001 -0.00001 2.02980 A15 2.12692 0.00000 0.00002 -0.00005 -0.00003 2.12689 A16 2.08933 -0.00001 0.00000 -0.00007 -0.00007 2.08926 A17 2.18121 0.00000 -0.00004 0.00008 0.00004 2.18125 A18 2.01264 0.00001 0.00004 -0.00001 0.00003 2.01267 A19 1.95568 -0.00003 -0.00004 -0.00010 -0.00014 1.95554 A20 1.89165 0.00002 -0.00002 0.00013 0.00010 1.89176 A21 1.91210 -0.00001 0.00003 -0.00014 -0.00012 1.91198 A22 1.90743 0.00001 -0.00005 0.00012 0.00007 1.90751 A23 1.91942 0.00002 0.00008 0.00007 0.00015 1.91957 A24 1.87562 -0.00001 0.00001 -0.00008 -0.00006 1.87555 D1 0.00180 0.00001 0.00011 0.00003 0.00014 0.00194 D2 -3.13672 0.00000 -0.00005 0.00015 0.00011 -3.13661 D3 -3.13868 0.00000 0.00002 -0.00022 -0.00020 -3.13888 D4 0.00598 0.00000 -0.00013 -0.00009 -0.00023 0.00576 D5 -1.11856 0.00000 0.00090 -0.00013 0.00077 -1.11779 D6 3.10961 -0.00001 0.00088 -0.00016 0.00072 3.11032 D7 0.97846 0.00000 0.00082 0.00004 0.00086 0.97932 D8 2.02196 0.00001 0.00099 0.00010 0.00109 2.02306 D9 -0.03305 0.00000 0.00096 0.00008 0.00104 -0.03201 D10 -2.16420 0.00001 0.00090 0.00028 0.00118 -2.16302 D11 1.11908 0.00001 0.00058 0.00043 0.00101 1.12009 D12 -3.05792 0.00001 0.00048 0.00060 0.00109 -3.05683 D13 -1.01624 0.00000 0.00050 0.00051 0.00100 -1.01524 D14 -3.05792 0.00001 0.00048 0.00060 0.00109 -3.05683 D15 -0.95173 0.00001 0.00038 0.00078 0.00116 -0.95057 D16 1.08994 0.00000 0.00039 0.00068 0.00107 1.09102 D17 -1.01624 0.00000 0.00050 0.00051 0.00100 -1.01524 D18 1.08994 0.00000 0.00039 0.00068 0.00107 1.09102 D19 3.13162 -0.00001 0.00041 0.00058 0.00099 3.13261 D20 0.00180 0.00001 0.00011 0.00003 0.00014 0.00194 D21 -3.13868 0.00000 0.00002 -0.00022 -0.00020 -3.13888 D22 -3.13672 0.00000 -0.00005 0.00015 0.00011 -3.13661 D23 0.00599 0.00000 -0.00013 -0.00009 -0.00023 0.00576 D24 -2.16422 0.00001 0.00090 0.00028 0.00118 -2.16303 D25 2.02195 0.00001 0.00099 0.00011 0.00110 2.02305 D26 -0.03307 0.00000 0.00096 0.00008 0.00104 -0.03202 D27 0.97844 0.00000 0.00082 0.00005 0.00086 0.97931 D28 -1.11858 0.00000 0.00090 -0.00013 0.00077 -1.11780 D29 3.10959 -0.00001 0.00088 -0.00016 0.00072 3.11031 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004333 0.001800 NO RMS Displacement 0.001296 0.001200 NO Predicted change in Energy=-4.050268D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112216 -0.085841 -0.053292 2 1 0 0.207317 0.346859 0.928176 3 6 0 1.107631 -0.782620 -0.557873 4 1 0 2.021631 -0.937630 -0.017022 5 1 0 1.051770 -1.225707 -1.535264 6 6 0 -1.201464 0.172945 -0.747769 7 1 0 -2.003753 -0.297973 -0.185583 8 1 0 -1.192013 -0.272625 -1.736946 9 1 0 0.913062 3.914858 -2.016858 10 6 0 0.213238 3.440870 -1.355401 11 6 0 -0.505600 2.405255 -1.731866 12 1 0 0.134319 3.857325 -0.367941 13 1 0 -0.395311 2.013144 -2.728680 14 6 0 -1.509688 1.688355 -0.864175 15 1 0 -2.502029 1.804560 -1.292243 16 1 0 -1.528124 2.132149 0.125673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.315657 2.072349 0.000000 4 H 2.091106 2.415584 1.073286 0.000000 5 H 2.092438 3.042138 1.074589 1.824467 0.000000 6 C 1.508318 2.196293 2.506209 3.486504 2.766485 7 H 2.130687 2.558339 3.170835 4.079374 3.466778 8 H 2.137895 3.073233 2.634136 3.705115 2.446140 9 H 4.527973 4.679949 4.922682 5.364226 5.164938 10 C 3.760769 3.845473 4.390200 4.922683 4.744726 11 C 3.066736 3.438179 3.760761 4.527966 3.955748 12 H 3.955761 3.742809 4.744733 5.164948 5.295430 13 H 3.438172 4.063529 3.845457 4.679933 3.742786 14 C 2.536903 2.821391 3.612465 4.481483 3.937409 15 H 3.455849 3.794168 4.501383 5.441443 4.676651 16 H 2.764458 2.615919 3.988774 4.695175 4.548600 6 7 8 9 10 6 C 0.000000 7 H 1.086961 0.000000 8 H 1.084940 1.751084 0.000000 9 H 4.481487 5.441445 4.695179 0.000000 10 C 3.612469 4.501386 3.988778 1.073286 0.000000 11 C 2.536904 3.455850 2.764458 2.091106 1.315657 12 H 3.937416 4.676656 4.548606 1.824467 1.074588 13 H 2.821387 3.794166 2.615915 2.415584 2.072349 14 C 1.550813 2.156407 2.169813 3.486504 2.506210 15 H 2.156407 2.427679 2.495717 4.079371 3.170832 16 H 2.169813 2.495716 3.060271 3.705115 2.634136 11 12 13 14 15 11 C 0.000000 12 H 2.092438 0.000000 13 H 1.076825 3.042138 0.000000 14 C 1.508319 2.766485 2.196293 0.000000 15 H 2.130687 3.466772 2.558343 1.086961 0.000000 16 H 2.137895 2.446140 3.073233 1.084940 1.751083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.460045 -0.109923 0.468499 2 1 0 -1.333730 -0.214881 1.532727 3 6 0 -2.186742 -0.985982 -0.191339 4 1 0 -2.665105 -1.810712 0.301544 5 1 0 -2.332009 -0.917109 -1.253833 6 6 0 -0.760695 1.074550 -0.150336 7 1 0 -1.188607 1.991680 0.246210 8 1 0 -0.918614 1.079140 -1.223711 9 1 0 2.665111 -1.810707 -0.301540 10 6 0 2.186748 -0.985977 0.191341 11 6 0 1.460041 -0.109926 -0.468498 12 1 0 2.332022 -0.917095 1.253833 13 1 0 1.333718 -0.214892 -1.532724 14 6 0 0.760692 1.074550 0.150333 15 1 0 1.188606 1.991679 -0.246215 16 1 0 0.918611 1.079143 1.223709 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7447130 2.1864356 1.7838029 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7353363563 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.691667022 A.U. after 8 cycles Convg = 0.7580D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006310 0.000003990 -0.000001496 2 1 -0.000000204 0.000000165 0.000000821 3 6 0.000000013 0.000002675 -0.000002862 4 1 -0.000002012 -0.000000181 0.000000487 5 1 -0.000000164 -0.000001927 -0.000000465 6 6 0.000004952 -0.000004474 -0.000002002 7 1 0.000002230 0.000000648 -0.000000208 8 1 0.000001751 -0.000004919 -0.000001760 9 1 -0.000001970 -0.000000615 -0.000000187 10 6 0.000001458 -0.000002413 0.000002763 11 6 -0.000004055 -0.000006045 0.000002267 12 1 -0.000000820 0.000001744 0.000000544 13 1 -0.000000272 -0.000000232 -0.000000800 14 6 0.000003100 0.000006081 0.000001409 15 1 0.000002326 0.000000228 -0.000000136 16 1 -0.000000024 0.000005276 0.000001624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006310 RMS 0.000002638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010000 RMS 0.000002684 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 9 10 11 Trust test= 9.29D-01 RLast= 4.64D-03 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00157 0.00398 0.00684 0.01735 0.02270 Eigenvalues --- 0.03191 0.03191 0.03427 0.04116 0.04131 Eigenvalues --- 0.04817 0.05425 0.05624 0.09234 0.10291 Eigenvalues --- 0.12763 0.13247 0.15702 0.15976 0.16000 Eigenvalues --- 0.16000 0.16000 0.16077 0.21235 0.21963 Eigenvalues --- 0.22000 0.23691 0.31738 0.32184 0.33824 Eigenvalues --- 0.35292 0.35480 0.35499 0.35549 0.36453 Eigenvalues --- 0.36480 0.36710 0.36726 0.37031 0.37046 Eigenvalues --- 0.62774 0.631951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of -0.06349. Iteration 1 RMS(Cart)= 0.00008096 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R3 2.85031 -0.00001 -0.00001 -0.00002 -0.00002 2.85028 R4 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R5 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R6 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R7 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R8 2.93061 0.00000 -0.00001 0.00002 0.00001 2.93062 R9 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R10 2.48623 0.00000 0.00000 0.00000 0.00000 2.48623 R11 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.85031 -0.00001 -0.00001 -0.00002 -0.00002 2.85028 R14 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R15 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 A1 2.08926 0.00000 0.00000 0.00000 0.00001 2.08927 A2 2.01267 0.00000 0.00000 0.00001 0.00001 2.01268 A3 2.18125 0.00000 0.00000 -0.00001 -0.00001 2.18124 A4 2.12649 0.00000 0.00000 -0.00001 -0.00001 2.12648 A5 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A6 2.02980 0.00000 0.00000 0.00000 0.00000 2.02980 A7 1.90751 0.00000 0.00000 0.00000 -0.00001 1.90750 A8 1.91957 0.00000 -0.00001 0.00000 0.00000 1.91956 A9 1.95554 -0.00001 0.00001 -0.00003 -0.00002 1.95551 A10 1.87555 0.00000 0.00000 -0.00001 0.00000 1.87555 A11 1.89176 0.00000 -0.00001 0.00001 0.00000 1.89176 A12 1.91198 0.00001 0.00001 0.00003 0.00004 1.91202 A13 2.12649 0.00000 0.00000 -0.00001 -0.00001 2.12648 A14 2.02980 0.00000 0.00000 0.00000 0.00000 2.02980 A15 2.12689 0.00000 0.00000 0.00001 0.00001 2.12690 A16 2.08926 0.00000 0.00000 0.00000 0.00001 2.08927 A17 2.18125 0.00000 0.00000 -0.00001 -0.00001 2.18124 A18 2.01267 0.00000 0.00000 0.00001 0.00001 2.01268 A19 1.95554 -0.00001 0.00001 -0.00003 -0.00002 1.95551 A20 1.89176 0.00000 -0.00001 0.00001 0.00000 1.89176 A21 1.91198 0.00001 0.00001 0.00003 0.00004 1.91202 A22 1.90751 0.00000 0.00000 0.00000 -0.00001 1.90750 A23 1.91957 0.00000 -0.00001 0.00000 0.00000 1.91956 A24 1.87555 0.00000 0.00000 -0.00001 0.00000 1.87555 D1 0.00194 0.00000 -0.00001 0.00003 0.00002 0.00195 D2 -3.13661 0.00000 -0.00001 -0.00002 -0.00003 -3.13664 D3 -3.13888 0.00000 0.00001 0.00001 0.00002 -3.13886 D4 0.00576 0.00000 0.00001 -0.00004 -0.00002 0.00573 D5 -1.11779 0.00000 -0.00005 -0.00002 -0.00007 -1.11786 D6 3.11032 0.00000 -0.00005 -0.00002 -0.00006 3.11026 D7 0.97932 0.00000 -0.00005 -0.00004 -0.00009 0.97922 D8 2.02306 0.00000 -0.00007 -0.00001 -0.00008 2.02298 D9 -0.03201 0.00000 -0.00007 0.00000 -0.00007 -0.03208 D10 -2.16302 0.00000 -0.00007 -0.00002 -0.00010 -2.16312 D11 1.12009 0.00000 -0.00006 0.00003 -0.00003 1.12006 D12 -3.05683 0.00000 -0.00007 0.00001 -0.00006 -3.05689 D13 -1.01524 0.00000 -0.00006 0.00003 -0.00004 -1.01528 D14 -3.05683 0.00000 -0.00007 0.00001 -0.00006 -3.05689 D15 -0.95057 0.00000 -0.00007 -0.00001 -0.00008 -0.95066 D16 1.09102 0.00000 -0.00007 0.00000 -0.00006 1.09096 D17 -1.01524 0.00000 -0.00006 0.00003 -0.00004 -1.01528 D18 1.09102 0.00000 -0.00007 0.00000 -0.00006 1.09096 D19 3.13261 0.00000 -0.00006 0.00002 -0.00004 3.13257 D20 0.00194 0.00000 -0.00001 0.00003 0.00002 0.00195 D21 -3.13888 0.00000 0.00001 0.00001 0.00002 -3.13886 D22 -3.13661 0.00000 -0.00001 -0.00002 -0.00003 -3.13664 D23 0.00576 0.00000 0.00001 -0.00004 -0.00002 0.00574 D24 -2.16303 0.00000 -0.00008 -0.00002 -0.00010 -2.16313 D25 2.02305 0.00000 -0.00007 -0.00001 -0.00008 2.02297 D26 -0.03202 0.00000 -0.00007 0.00000 -0.00007 -0.03209 D27 0.97931 0.00000 -0.00005 -0.00004 -0.00009 0.97922 D28 -1.11780 0.00000 -0.00005 -0.00002 -0.00007 -1.11787 D29 3.11031 0.00000 -0.00005 -0.00001 -0.00006 3.11026 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000274 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.117862D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3157 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0733 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.087 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,14) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0733 -DE/DX = 0.0 ! ! R10 R(10,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(10,12) 1.0746 -DE/DX = 0.0 ! ! R12 R(11,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(11,14) 1.5083 -DE/DX = 0.0 ! ! R14 R(14,15) 1.087 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.706 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.3175 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9765 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8388 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.8618 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.2992 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.2921 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.983 -DE/DX = 0.0 ! ! A9 A(1,6,14) 112.044 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4612 -DE/DX = 0.0 ! ! A11 A(7,6,14) 108.3896 -DE/DX = 0.0 ! ! A12 A(8,6,14) 109.5486 -DE/DX = 0.0 ! ! A13 A(9,10,11) 121.8388 -DE/DX = 0.0 ! ! A14 A(9,10,12) 116.2992 -DE/DX = 0.0 ! ! A15 A(11,10,12) 121.8618 -DE/DX = 0.0 ! ! A16 A(10,11,13) 119.706 -DE/DX = 0.0 ! ! A17 A(10,11,14) 124.9765 -DE/DX = 0.0 ! ! A18 A(13,11,14) 115.3175 -DE/DX = 0.0 ! ! A19 A(6,14,11) 112.0441 -DE/DX = 0.0 ! ! A20 A(6,14,15) 108.3896 -DE/DX = 0.0 ! ! A21 A(6,14,16) 109.5486 -DE/DX = 0.0 ! ! A22 A(11,14,15) 109.2921 -DE/DX = 0.0 ! ! A23 A(11,14,16) 109.983 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4612 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.1109 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.7146 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -179.8446 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 0.3298 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -64.0447 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 178.2085 -DE/DX = 0.0 ! ! D7 D(2,1,6,14) 56.1107 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 115.9126 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -1.8342 -DE/DX = 0.0 ! ! D10 D(3,1,6,14) -123.932 -DE/DX = 0.0 ! ! D11 D(1,6,14,11) 64.1764 -DE/DX = 0.0 ! ! D12 D(1,6,14,15) -175.1437 -DE/DX = 0.0 ! ! D13 D(1,6,14,16) -58.1691 -DE/DX = 0.0 ! ! D14 D(7,6,14,11) -175.1437 -DE/DX = 0.0 ! ! D15 D(7,6,14,15) -54.4638 -DE/DX = 0.0 ! ! D16 D(7,6,14,16) 62.5108 -DE/DX = 0.0 ! ! D17 D(8,6,14,11) -58.1691 -DE/DX = 0.0 ! ! D18 D(8,6,14,15) 62.5108 -DE/DX = 0.0 ! ! D19 D(8,6,14,16) 179.4854 -DE/DX = 0.0 ! ! D20 D(9,10,11,13) 0.111 -DE/DX = 0.0 ! ! D21 D(9,10,11,14) -179.8446 -DE/DX = 0.0 ! ! D22 D(12,10,11,13) -179.7146 -DE/DX = 0.0 ! ! D23 D(12,10,11,14) 0.3299 -DE/DX = 0.0 ! ! D24 D(10,11,14,6) -123.9326 -DE/DX = 0.0 ! ! D25 D(10,11,14,15) 115.912 -DE/DX = 0.0 ! ! D26 D(10,11,14,16) -1.8348 -DE/DX = 0.0 ! ! D27 D(13,11,14,6) 56.1101 -DE/DX = 0.0 ! ! D28 D(13,11,14,15) -64.0453 -DE/DX = 0.0 ! ! D29 D(13,11,14,16) 178.2079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.112216 -0.085841 -0.053292 2 1 0 0.207317 0.346859 0.928176 3 6 0 1.107631 -0.782620 -0.557873 4 1 0 2.021631 -0.937630 -0.017022 5 1 0 1.051770 -1.225707 -1.535264 6 6 0 -1.201464 0.172945 -0.747769 7 1 0 -2.003753 -0.297973 -0.185583 8 1 0 -1.192013 -0.272625 -1.736946 9 1 0 0.913062 3.914858 -2.016858 10 6 0 0.213238 3.440870 -1.355401 11 6 0 -0.505600 2.405255 -1.731866 12 1 0 0.134319 3.857325 -0.367941 13 1 0 -0.395311 2.013144 -2.728680 14 6 0 -1.509688 1.688355 -0.864175 15 1 0 -2.502029 1.804560 -1.292243 16 1 0 -1.528124 2.132149 0.125673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076825 0.000000 3 C 1.315657 2.072349 0.000000 4 H 2.091106 2.415584 1.073286 0.000000 5 H 2.092438 3.042138 1.074589 1.824467 0.000000 6 C 1.508318 2.196293 2.506209 3.486504 2.766485 7 H 2.130687 2.558339 3.170835 4.079374 3.466778 8 H 2.137895 3.073233 2.634136 3.705115 2.446140 9 H 4.527973 4.679949 4.922682 5.364226 5.164938 10 C 3.760769 3.845473 4.390200 4.922683 4.744726 11 C 3.066736 3.438179 3.760761 4.527966 3.955748 12 H 3.955761 3.742809 4.744733 5.164948 5.295430 13 H 3.438172 4.063529 3.845457 4.679933 3.742786 14 C 2.536903 2.821391 3.612465 4.481483 3.937409 15 H 3.455849 3.794168 4.501383 5.441443 4.676651 16 H 2.764458 2.615919 3.988774 4.695175 4.548600 6 7 8 9 10 6 C 0.000000 7 H 1.086961 0.000000 8 H 1.084940 1.751084 0.000000 9 H 4.481487 5.441445 4.695179 0.000000 10 C 3.612469 4.501386 3.988778 1.073286 0.000000 11 C 2.536904 3.455850 2.764458 2.091106 1.315657 12 H 3.937416 4.676656 4.548606 1.824467 1.074588 13 H 2.821387 3.794166 2.615915 2.415584 2.072349 14 C 1.550813 2.156407 2.169813 3.486504 2.506210 15 H 2.156407 2.427679 2.495717 4.079371 3.170832 16 H 2.169813 2.495716 3.060271 3.705115 2.634136 11 12 13 14 15 11 C 0.000000 12 H 2.092438 0.000000 13 H 1.076825 3.042138 0.000000 14 C 1.508319 2.766485 2.196293 0.000000 15 H 2.130687 3.466772 2.558343 1.086961 0.000000 16 H 2.137895 2.446140 3.073233 1.084940 1.751083 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.460045 -0.109923 0.468499 2 1 0 -1.333730 -0.214881 1.532727 3 6 0 -2.186742 -0.985982 -0.191339 4 1 0 -2.665105 -1.810712 0.301544 5 1 0 -2.332009 -0.917109 -1.253833 6 6 0 -0.760695 1.074550 -0.150336 7 1 0 -1.188607 1.991680 0.246210 8 1 0 -0.918614 1.079140 -1.223711 9 1 0 2.665111 -1.810707 -0.301540 10 6 0 2.186748 -0.985977 0.191341 11 6 0 1.460041 -0.109926 -0.468498 12 1 0 2.332022 -0.917095 1.253833 13 1 0 1.333718 -0.214892 -1.532724 14 6 0 0.760692 1.074550 0.150333 15 1 0 1.188606 1.991679 -0.246215 16 1 0 0.918611 1.079143 1.223709 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7447130 2.1864356 1.7838029 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64665 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55353 -0.52382 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19675 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36482 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38904 0.44019 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84680 0.90492 0.93240 Alpha virt. eigenvalues -- 0.94761 0.94783 1.01701 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08797 1.09196 1.12180 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23007 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37256 1.40327 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46236 1.48700 1.62137 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72965 1.76960 1.97845 2.18681 2.25562 Alpha virt. eigenvalues -- 2.49054 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266719 0.398150 0.549011 -0.051145 -0.055069 0.267089 2 H 0.398150 0.461026 -0.040206 -0.002165 0.002328 -0.041263 3 C 0.549011 -0.040206 5.187652 0.396373 0.399978 -0.078342 4 H -0.051145 -0.002165 0.396373 0.467185 -0.021818 0.002630 5 H -0.055069 0.002328 0.399978 -0.021818 0.472001 -0.001964 6 C 0.267089 -0.041263 -0.078342 0.002630 -0.001964 5.458628 7 H -0.048814 -0.000154 0.000533 -0.000064 0.000080 0.387700 8 H -0.050526 0.002267 0.001954 0.000056 0.002358 0.391218 9 H 0.000006 0.000001 0.000004 0.000000 0.000000 -0.000071 10 C 0.000695 0.000060 -0.000064 0.000004 0.000000 0.000848 11 C 0.001765 0.000186 0.000696 0.000006 0.000027 -0.090289 12 H 0.000027 0.000028 0.000000 0.000000 0.000000 0.000001 13 H 0.000186 0.000019 0.000060 0.000001 0.000028 -0.000404 14 C -0.090290 -0.000404 0.000848 -0.000071 0.000001 0.248412 15 H 0.003922 -0.000024 -0.000049 0.000001 0.000000 -0.045026 16 H -0.001258 0.001946 0.000080 0.000001 0.000004 -0.041203 7 8 9 10 11 12 1 C -0.048814 -0.050526 0.000006 0.000695 0.001765 0.000027 2 H -0.000154 0.002267 0.000001 0.000060 0.000186 0.000028 3 C 0.000533 0.001954 0.000004 -0.000064 0.000696 0.000000 4 H -0.000064 0.000056 0.000000 0.000004 0.000006 0.000000 5 H 0.000080 0.002358 0.000000 0.000000 0.000027 0.000000 6 C 0.387700 0.391218 -0.000071 0.000848 -0.090289 0.000001 7 H 0.503815 -0.023224 0.000001 -0.000049 0.003922 0.000000 8 H -0.023224 0.501013 0.000001 0.000080 -0.001258 0.000004 9 H 0.000001 0.000001 0.467185 0.396373 -0.051145 -0.021818 10 C -0.000049 0.000080 0.396373 5.187652 0.549011 0.399978 11 C 0.003922 -0.001258 -0.051145 0.549011 5.266718 -0.055069 12 H 0.000000 0.000004 -0.021818 0.399978 -0.055069 0.472001 13 H -0.000024 0.001946 -0.002165 -0.040206 0.398150 0.002328 14 C -0.045026 -0.041203 0.002630 -0.078341 0.267089 -0.001964 15 H -0.001409 -0.001294 -0.000064 0.000533 -0.048814 0.000080 16 H -0.001294 0.002909 0.000056 0.001954 -0.050526 0.002358 13 14 15 16 1 C 0.000186 -0.090290 0.003922 -0.001258 2 H 0.000019 -0.000404 -0.000024 0.001946 3 C 0.000060 0.000848 -0.000049 0.000080 4 H 0.000001 -0.000071 0.000001 0.000001 5 H 0.000028 0.000001 0.000000 0.000004 6 C -0.000404 0.248412 -0.045026 -0.041203 7 H -0.000024 -0.045026 -0.001409 -0.001294 8 H 0.001946 -0.041203 -0.001294 0.002909 9 H -0.002165 0.002630 -0.000064 0.000056 10 C -0.040206 -0.078341 0.000533 0.001954 11 C 0.398150 0.267089 -0.048814 -0.050526 12 H 0.002328 -0.001964 0.000080 0.002358 13 H 0.461026 -0.041263 -0.000154 0.002267 14 C -0.041263 5.458628 0.387700 0.391218 15 H -0.000154 0.387700 0.503815 -0.023224 16 H 0.002267 0.391218 -0.023224 0.501013 Mulliken atomic charges: 1 1 C -0.190468 2 H 0.218205 3 C -0.418528 4 H 0.209005 5 H 0.202045 6 C -0.457965 7 H 0.224007 8 H 0.213698 9 H 0.209005 10 C -0.418528 11 C -0.190468 12 H 0.202045 13 H 0.218205 14 C -0.457964 15 H 0.224007 16 H 0.213698 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.027737 2 H 0.000000 3 C -0.007478 4 H 0.000000 5 H 0.000000 6 C -0.020259 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.007478 11 C 0.027737 12 H 0.000000 13 H 0.000000 14 C -0.020259 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 735.8519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7347 YY= -38.3907 ZZ= -36.3678 XY= 0.0000 XZ= 0.6186 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9036 YY= 0.4404 ZZ= 2.4633 XY= 0.0000 XZ= 0.6186 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 1.2394 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2189 XXZ= 0.0001 XZZ= 0.0000 YZZ= -0.8677 YYZ= 0.0000 XYZ= 0.3092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2203 YYYY= -250.2932 ZZZZ= -92.9473 XXXY= -0.0001 XXXZ= 8.4427 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.2480 ZZZY= 0.0001 XXYY= -136.6709 XXZZ= -121.0318 YYZZ= -59.6702 XXYZ= 0.0000 YYXZ= -3.8709 ZZXY= 0.0000 N-N= 2.187353363563D+02 E-N=-9.757216430475D+02 KE= 2.312792370249D+02 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 H,3,B4,1,A3,2,D2,0 C,1,B5,3,A4,5,D3,0 H,6,B6,1,A5,3,D4,0 H,6,B7,1,A6,3,D5,0 H,3,B8,1,A7,6,D6,0 C,3,B9,1,A8,6,D7,0 C,10,B10,3,A9,1,D8,0 H,10,B11,3,A10,1,D9,0 H,11,B12,10,A11,3,D10,0 C,11,B13,10,A12,3,D11,0 H,14,B14,11,A13,10,D12,0 H,14,B15,11,A14,10,D13,0 Variables: B1=1.07682542 B2=1.31565697 B3=1.07328643 B4=1.0745885 B5=1.50831849 B6=1.08696138 B7=1.08493952 B8=4.9226815 B9=4.39019981 B10=1.31565696 B11=1.07458849 B12=1.07682541 B13=1.50831855 B14=1.08696143 B15=1.08493952 A1=119.70598839 A2=121.83877357 A3=121.86184611 A4=124.97645073 A5=109.29209622 A6=109.98300572 A7=65.06350963 A8=53.56144724 A9=53.56107702 A10=102.75965505 A11=119.70598548 A12=124.97645207 A13=109.29207996 A14=109.98299979 D1=0.11094153 D2=-179.71464031 D3=0.32978303 D4=115.91259292 D5=-1.83421492 D6=82.81536386 D7=82.53404209 D8=-68.27606356 D9=52.09367625 D10=-97.51002608 D11=82.53445794 D12=115.91195303 D13=-1.83483545 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|24-Mar-2011|0||# opt hf/3-21g geom=connectivity||IRC OPT Method 1||0,1|C,0.1122164819,-0.0858407486 ,-0.0532918304|H,0.2073172931,0.3468587983,0.9281764132|C,1.1076312957 ,-0.7826196323,-0.5578726424|H,2.0216310488,-0.9376303502,-0.017021568 3|H,1.0517695692,-1.2257073327,-1.5352636615|C,-1.2014640894,0.1729450 181,-0.7477685779|H,-2.0037532209,-0.2979733449,-0.1855825959|H,-1.192 0126779,-0.2726249372,-1.7369459413|H,0.913061812,3.9148581342,-2.0168 580875|C,0.2132380901,3.4408699155,-1.3554008479|C,-0.5056004682,2.405 2549361,-1.7318659732|H,0.1343191677,3.8573248772,-0.3679407274|H,-0.3 953109644,2.013144227,-2.7286800924|C,-1.5096884855,1.6883552497,-0.86 41753974|H,-2.5020288324,1.8045602469,-1.2922433587|H,-1.5281238732,2. 1321494926,0.1256733653||Version=IA32W-G03RevE.01|State=1-A|HF=-231.69 1667|RMSD=7.580e-009|RMSF=2.638e-006|Thermal=0.|Dipole=-0.1464288,-0.0 289423,0.0109434|PG=C01 [X(C6H10)]||@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Mar 24 21:04:29 2011.