Entering Link 1 = C:\G03W\l1.exe PID= 1744. 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 15-Feb-2011 ****************************************** -------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.76505 -0.15823 0.08144 H 0.21704 -0.89572 1.69728 H 0.69146 -0.92755 -0.67844 C -0.23664 1.10007 -0.30364 H -0.12474 1.884 0.44205 H 0.08944 1.52596 -1.24859 C -1.70373 0.74502 -0.40901 H -2.34383 1.57426 -0.6584 C 2.19539 0.31005 0.20109 H 2.39107 1.00479 1.00037 C -2.24242 -0.44294 -0.23121 H -1.66484 -1.31182 0.01784 H -3.95187 -0.68695 -0.39039 C 3.39769 -0.14066 -0.78017 H 4.39721 0.23149 -0.65935 H 3.24083 -0.83151 -1.58819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8588 estimate D2E/DX2 ! ! R2 R(1,3) 1.0838 estimate D2E/DX2 ! ! R3 R(1,4) 1.6538 estimate D2E/DX2 ! ! R4 R(1,9) 1.5098 estimate D2E/DX2 ! ! R5 R(4,5) 1.0877 estimate D2E/DX2 ! ! R6 R(4,6) 1.0866 estimate D2E/DX2 ! ! R7 R(4,7) 1.5131 estimate D2E/DX2 ! ! R8 R(7,8) 1.0768 estimate D2E/DX2 ! ! R9 R(7,11) 1.3164 estimate D2E/DX2 ! ! R10 R(9,10) 1.0769 estimate D2E/DX2 ! ! R11 R(9,14) 1.616 estimate D2E/DX2 ! ! R12 R(11,12) 1.0727 estimate D2E/DX2 ! ! R13 R(11,13) 1.7341 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.9283 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.0093 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4797 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.615 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.8793 estimate D2E/DX2 ! ! A6 A(4,1,9) 110.8721 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.0516 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.6 estimate D2E/DX2 ! ! A9 A(1,4,7) 115.1475 estimate D2E/DX2 ! ! A10 A(5,4,6) 106.43 estimate D2E/DX2 ! ! A11 A(5,4,7) 108.4575 estimate D2E/DX2 ! ! A12 A(6,4,7) 108.807 estimate D2E/DX2 ! ! A13 A(4,7,8) 114.3162 estimate D2E/DX2 ! ! A14 A(4,7,11) 126.8051 estimate D2E/DX2 ! ! A15 A(8,7,11) 118.8786 estimate D2E/DX2 ! ! A16 A(1,9,10) 115.5334 estimate D2E/DX2 ! ! A17 A(1,9,14) 124.7649 estimate D2E/DX2 ! ! A18 A(10,9,14) 119.6957 estimate D2E/DX2 ! ! A19 A(7,11,12) 122.8191 estimate D2E/DX2 ! ! A20 A(7,11,13) 121.1959 estimate D2E/DX2 ! ! A21 A(12,11,13) 115.9849 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8538 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8215 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3245 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 64.4106 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.9983 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -57.7392 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -177.6579 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -62.0669 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 60.1922 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -56.176 estimate D2E/DX2 ! ! D8 D(9,1,4,6) 59.415 estimate D2E/DX2 ! ! D9 D(9,1,4,7) -178.3259 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -55.6992 estimate D2E/DX2 ! ! D11 D(2,1,9,14) 125.1947 estimate D2E/DX2 ! ! D12 D(3,1,9,10) -174.0655 estimate D2E/DX2 ! ! D13 D(3,1,9,14) 6.8284 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 64.608 estimate D2E/DX2 ! ! D15 D(4,1,9,14) -114.4981 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 179.8903 estimate D2E/DX2 ! ! D17 D(1,4,7,11) -0.2208 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 57.4214 estimate D2E/DX2 ! ! D19 D(5,4,7,11) -122.6897 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -57.9619 estimate D2E/DX2 ! ! D21 D(6,4,7,11) 121.927 estimate D2E/DX2 ! ! D22 D(4,7,11,12) 0.0672 estimate D2E/DX2 ! ! D23 D(4,7,11,13) -179.9372 estimate D2E/DX2 ! ! D24 D(8,7,11,12) 179.9515 estimate D2E/DX2 ! ! D25 D(8,7,11,13) -0.0528 estimate D2E/DX2 ! ! D26 D(1,9,14,15) 179.2295 estimate D2E/DX2 ! ! D27 D(1,9,14,16) -0.9257 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 0.1581 estimate D2E/DX2 ! ! D29 D(10,9,14,16) -179.9971 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 0.765050 -0.158230 0.081438 2 1 0 0.217041 -0.895720 1.697276 3 1 0 0.691465 -0.927550 -0.678443 4 6 0 -0.236637 1.100071 -0.303645 5 1 0 -0.124738 1.883997 0.442045 6 1 0 0.089439 1.525960 -1.248595 7 6 0 -1.703731 0.745018 -0.409013 8 1 0 -2.343826 1.574263 -0.658405 9 6 0 2.195392 0.310051 0.201087 10 1 0 2.391068 1.004786 1.000366 11 6 0 -2.242424 -0.442936 -0.231207 12 1 0 -1.664844 -1.311821 0.017843 13 1 0 -3.951874 -0.686950 -0.390390 14 6 0 3.397690 -0.140657 -0.780168 15 1 0 4.397205 0.231493 -0.659353 16 1 0 3.240832 -0.831512 -1.588191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.858800 0.000000 3 H 1.083830 2.422835 0.000000 4 C 1.653780 2.862288 2.261216 0.000000 5 H 2.256647 3.069079 3.134722 1.087711 0.000000 6 H 2.249874 3.815622 2.589831 1.086571 1.741357 7 C 2.674187 3.289048 2.933776 1.513119 2.124804 8 H 3.635108 4.267094 3.933505 2.188826 2.496253 9 C 1.509795 2.757959 2.137060 2.606463 2.813960 10 H 2.200220 2.970522 3.072617 2.935022 2.722869 11 C 3.037055 3.158009 3.007087 2.531659 3.217527 12 H 2.690576 2.556388 2.486900 2.821410 3.572832 13 H 4.769857 4.667096 4.658483 4.123586 4.685050 14 C 2.770103 4.101753 2.820143 3.869731 4.242704 15 H 3.727359 4.929309 3.882816 4.727944 4.938808 16 H 3.061122 4.465617 2.708531 4.180176 4.777334 6 7 8 9 10 6 H 0.000000 7 C 2.128433 0.000000 8 H 2.504284 1.076831 0.000000 9 C 2.831086 3.970463 4.789724 0.000000 10 H 3.259899 4.338341 5.049262 1.076937 0.000000 11 C 3.217020 1.316450 2.064430 4.521955 5.008185 12 H 3.568526 2.101025 3.041021 4.191117 4.773095 13 H 4.686758 2.665526 2.787604 6.255616 6.710371 14 C 3.733840 5.191019 5.993395 1.616020 2.344276 15 H 4.536485 6.127626 6.873466 2.365272 2.716107 16 H 3.950226 5.322088 6.151477 2.365931 3.285532 11 12 13 14 15 11 C 0.000000 12 H 1.072654 0.000000 13 H 1.734100 2.405749 0.000000 14 C 5.674823 5.257157 7.380140 0.000000 15 H 6.687514 6.291967 8.403749 1.073370 0.000000 16 H 5.662022 5.184178 7.293192 1.074610 1.824806 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 0.420943 -0.381681 0.303317 2 1 0 -0.141518 -1.221875 1.863077 3 1 0 0.386675 -1.109749 -0.498824 4 6 0 -0.607868 0.867711 -0.036618 5 1 0 -0.535417 1.612199 0.753068 6 1 0 -0.273189 1.353827 -0.948933 7 6 0 -2.061348 0.478538 -0.196216 8 1 0 -2.719430 1.302224 -0.415383 9 6 0 1.834099 0.118702 0.482450 10 1 0 1.991653 0.773537 1.322783 11 6 0 -2.569282 -0.731852 -0.096224 12 1 0 -1.972519 -1.596814 0.118950 13 1 0 -4.266965 -1.013940 -0.309303 14 6 0 3.070594 -0.243871 -0.492815 15 1 0 4.055967 0.148579 -0.328056 16 1 0 2.951915 -0.893277 -1.340738 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8371720 1.3789426 1.3137446 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 202.9162342330 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) = -231.382908569 A.U. after 15 cycles Convg = 0.8176D-08 -V/T = 2.0086 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 -- -11.25032 -11.23034 -11.21561 -11.21479 -11.20103 Alpha occ. eigenvalues -- -11.18551 -1.08885 -1.02464 -0.94158 -0.87774 Alpha occ. eigenvalues -- -0.77994 -0.73465 -0.61476 -0.61411 -0.59554 Alpha occ. eigenvalues -- -0.58411 -0.55312 -0.51749 -0.48764 -0.40794 Alpha occ. eigenvalues -- -0.40465 -0.37263 -0.30418 Alpha virt. eigenvalues -- 0.07555 0.14269 0.16210 0.18966 0.28587 Alpha virt. eigenvalues -- 0.29169 0.30549 0.31714 0.33009 0.34635 Alpha virt. eigenvalues -- 0.35431 0.36720 0.38146 0.46418 0.50716 Alpha virt. eigenvalues -- 0.51779 0.61974 0.86879 0.90387 0.91565 Alpha virt. eigenvalues -- 0.94256 0.96554 0.98977 1.00702 1.02045 Alpha virt. eigenvalues -- 1.04881 1.06700 1.10012 1.11540 1.14444 Alpha virt. eigenvalues -- 1.16001 1.17398 1.21226 1.21684 1.31499 Alpha virt. eigenvalues -- 1.32608 1.33757 1.36104 1.37999 1.38604 Alpha virt. eigenvalues -- 1.41888 1.45549 1.50560 1.54783 1.61548 Alpha virt. eigenvalues -- 1.65092 1.71869 1.89036 2.01156 2.10824 Alpha virt. eigenvalues -- 2.44989 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.259235 0.270115 0.374686 0.278412 -0.033047 -0.035309 2 H 0.270115 0.799038 -0.007284 -0.014149 -0.000563 0.000754 3 H 0.374686 -0.007284 0.480855 -0.042385 0.002038 -0.000096 4 C 0.278412 -0.014149 -0.042385 5.429868 0.376348 0.368588 5 H -0.033047 -0.000563 0.002038 0.376348 0.491278 -0.028472 6 H -0.035309 0.000754 -0.000096 0.368588 -0.028472 0.494265 7 C -0.053523 -0.000494 0.000800 0.247438 -0.048384 -0.048212 8 H 0.001642 -0.000003 -0.000022 -0.040091 -0.000705 -0.000509 9 C 0.283558 -0.016119 -0.052497 -0.076744 0.000138 0.002183 10 H -0.047209 -0.000444 0.002333 -0.000585 0.001247 0.000186 11 C -0.003772 -0.001250 0.000702 -0.071796 0.000894 0.000991 12 H 0.003117 0.003709 -0.000294 -0.001498 0.000003 0.000107 13 H 0.000003 0.000008 -0.000005 0.001047 -0.000018 -0.000015 14 C -0.045570 -0.000002 -0.000373 0.000883 0.000054 0.000438 15 H 0.000932 -0.000008 0.000034 -0.000025 0.000000 -0.000003 16 H 0.000692 -0.000008 0.000997 -0.000043 0.000001 0.000016 7 8 9 10 11 12 1 C -0.053523 0.001642 0.283558 -0.047209 -0.003772 0.003117 2 H -0.000494 -0.000003 -0.016119 -0.000444 -0.001250 0.003709 3 H 0.000800 -0.000022 -0.052497 0.002333 0.000702 -0.000294 4 C 0.247438 -0.040091 -0.076744 -0.000585 -0.071796 -0.001498 5 H -0.048384 -0.000705 0.000138 0.001247 0.000894 0.000003 6 H -0.048212 -0.000509 0.002183 0.000186 0.000991 0.000107 7 C 5.291460 0.392959 0.002761 -0.000034 0.547385 -0.067750 8 H 0.392959 0.439189 -0.000024 0.000000 -0.035338 0.001962 9 C 0.002761 -0.000024 5.234741 0.381876 0.000016 0.000008 10 H -0.000034 0.000000 0.381876 0.448821 0.000000 -0.000001 11 C 0.547385 -0.035338 0.000016 0.000000 5.120004 0.393249 12 H -0.067750 0.001962 0.000008 -0.000001 0.393249 0.441124 13 H -0.017677 -0.002732 0.000000 0.000000 0.306927 -0.010643 14 C 0.000000 0.000000 0.524393 -0.024890 0.000000 0.000001 15 H 0.000000 0.000000 -0.028288 0.000241 0.000000 0.000000 16 H 0.000000 0.000000 -0.031184 0.000786 0.000000 0.000000 13 14 15 16 1 C 0.000003 -0.045570 0.000932 0.000692 2 H 0.000008 -0.000002 -0.000008 -0.000008 3 H -0.000005 -0.000373 0.000034 0.000997 4 C 0.001047 0.000883 -0.000025 -0.000043 5 H -0.000018 0.000054 0.000000 0.000001 6 H -0.000015 0.000438 -0.000003 0.000016 7 C -0.017677 0.000000 0.000000 0.000000 8 H -0.002732 0.000000 0.000000 0.000000 9 C 0.000000 0.524393 -0.028288 -0.031184 10 H 0.000000 -0.024890 0.000241 0.000786 11 C 0.306927 0.000000 0.000000 0.000000 12 H -0.010643 0.000001 0.000000 0.000000 13 H 0.702079 0.000000 0.000000 0.000000 14 C 0.000000 5.231653 0.373241 0.375337 15 H 0.000000 0.373241 0.456294 -0.027659 16 H 0.000000 0.375337 -0.027659 0.463110 Mulliken atomic charges: 1 1 C -0.253963 2 H -0.033301 3 H 0.240510 4 C -0.455270 5 H 0.239187 6 H 0.245088 7 C -0.246729 8 H 0.243671 9 C -0.224820 10 H 0.237673 11 C -0.258011 12 H 0.236908 13 H 0.021025 14 C -0.435164 15 H 0.225240 16 H 0.217955 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046753 2 H 0.000000 3 H 0.000000 4 C 0.029005 5 H 0.000000 6 H 0.000000 7 C -0.003058 8 H 0.000000 9 C 0.012853 10 H 0.000000 11 C -0.000078 12 H 0.000000 13 H 0.000000 14 C 0.008031 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 952.7341 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.1340 Y= 1.0556 Z= -0.7762 Tot= 1.7328 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7839 YY= -39.3660 ZZ= -41.8795 XY= -0.9479 XZ= -0.8795 YZ= 1.9991 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1074 YY= 1.3105 ZZ= -1.2031 XY= -0.9479 XZ= -0.8795 YZ= 1.9991 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 23.3909 YYY= 4.9277 ZZZ= -1.8125 XYY= -4.1391 XXY= 7.1503 XXZ= -7.5331 XZZ= 7.0430 YZZ= 2.3201 YYZ= -1.4908 XYZ= 6.4532 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1032.1183 YYYY= -159.1442 ZZZZ= -108.6298 XXXY= -1.8579 XXXZ= -11.4335 YYYX= -7.0158 YYYZ= 4.9192 ZZZX= -5.2673 ZZZY= 5.2892 XXYY= -216.3704 XXZZ= -215.4409 YYZZ= -42.4030 XXYZ= 10.8818 YYXZ= -1.8658 ZZXY= -4.5323 N-N= 2.029162342330D+02 E-N=-9.416162570914D+02 KE= 2.294203040928D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019255777 0.008415440 0.032157865 2 1 0.027524098 0.036364154 -0.080460935 3 1 -0.007030570 -0.002888027 0.011051225 4 6 0.017045374 -0.030143509 0.021733508 5 1 0.001747919 -0.003810578 0.000371874 6 1 0.004528729 -0.006079306 -0.000060163 7 6 -0.019005817 -0.004622186 -0.001746907 8 1 0.001919243 0.000118059 0.000216752 9 6 0.109086560 -0.050465792 -0.091283071 10 1 0.007849478 -0.001622192 -0.006178070 11 6 -0.074301565 -0.004999361 -0.009063839 12 1 -0.013192068 -0.004696125 0.000416846 13 1 0.104861465 0.014902236 0.009685808 14 6 -0.128458985 0.043377697 0.102395713 15 1 -0.005314970 0.005481475 0.006550242 16 1 -0.008003113 0.000668018 0.004213151 ------------------------------------------------------------------- Cartesian Forces: Max 0.128458985 RMS 0.041184268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.188004225 RMS 0.029686678 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 0.00230 0.00230 0.00467 0.00592 Eigenvalues --- 0.00636 0.01683 0.03194 0.03194 0.03767 Eigenvalues --- 0.04254 0.05302 0.05429 0.05492 0.06929 Eigenvalues --- 0.09044 0.09737 0.12622 0.13091 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.20419 0.21954 0.21989 0.22000 0.22000 Eigenvalues --- 0.22721 0.31039 0.31371 0.35079 0.35212 Eigenvalues --- 0.35536 0.36367 0.36380 0.36654 0.36807 Eigenvalues --- 0.36897 0.628241000.000001000.000001000.00000 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=-1.80759422D-01. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.393 Iteration 1 RMS(Cart)= 0.05471205 RMS(Int)= 0.00020952 Iteration 2 RMS(Cart)= 0.00030715 RMS(Int)= 0.00001364 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51262 -0.09249 0.00000 -0.15425 -0.15425 3.35837 R2 2.04814 -0.00522 0.00000 -0.00383 -0.00383 2.04431 R3 3.12519 -0.04924 0.00000 -0.05028 -0.05028 3.07491 R4 2.85310 -0.02308 0.00000 -0.01835 -0.01835 2.83475 R5 2.05548 -0.00231 0.00000 -0.00171 -0.00171 2.05377 R6 2.05332 -0.00097 0.00000 -0.00072 -0.00072 2.05261 R7 2.85938 -0.00040 0.00000 -0.00032 -0.00032 2.85906 R8 2.03492 -0.00110 0.00000 -0.00079 -0.00079 2.03412 R9 2.48773 -0.01167 0.00000 -0.00567 -0.00567 2.48206 R10 2.03512 -0.00421 0.00000 -0.00304 -0.00304 2.03208 R11 3.05384 -0.18800 0.00000 -0.18114 -0.18114 2.87269 R12 2.02702 -0.00320 0.00000 -0.00229 -0.00229 2.02473 R13 3.27697 -0.10636 0.00000 -0.16719 -0.16719 3.10978 R14 2.02837 -0.00231 0.00000 -0.00166 -0.00166 2.02672 R15 2.03072 -0.00243 0.00000 -0.00174 -0.00174 2.02897 A1 1.88370 -0.00298 0.00000 -0.00560 -0.00558 1.87812 A2 1.90257 -0.00345 0.00000 -0.00561 -0.00560 1.89697 A3 1.91078 -0.00416 0.00000 -0.00630 -0.00629 1.90450 A4 1.91314 0.00117 0.00000 0.00333 0.00327 1.91641 A5 1.91776 0.00463 0.00000 0.00852 0.00847 1.92623 A6 1.93508 0.00450 0.00000 0.00523 0.00519 1.94027 A7 1.90331 -0.00198 0.00000 -0.00240 -0.00241 1.90090 A8 1.89543 -0.00708 0.00000 -0.00952 -0.00953 1.88590 A9 2.00970 0.00288 0.00000 0.00256 0.00256 2.01227 A10 1.85755 0.00278 0.00000 0.00379 0.00377 1.86132 A11 1.89294 0.00076 0.00000 0.00205 0.00204 1.89498 A12 1.89904 0.00273 0.00000 0.00374 0.00374 1.90278 A13 1.99519 0.00025 0.00000 -0.00004 -0.00004 1.99516 A14 2.21317 -0.00373 0.00000 -0.00366 -0.00366 2.20951 A15 2.07482 0.00349 0.00000 0.00370 0.00370 2.07852 A16 2.01644 0.01521 0.00000 0.01652 0.01652 2.03296 A17 2.17756 -0.01182 0.00000 -0.01159 -0.01159 2.16597 A18 2.08908 -0.00339 0.00000 -0.00493 -0.00493 2.08415 A19 2.14360 0.01832 0.00000 0.02114 0.02114 2.16474 A20 2.11527 -0.00908 0.00000 -0.01048 -0.01048 2.10479 A21 2.02432 -0.00924 0.00000 -0.01066 -0.01066 2.01366 A22 2.12675 -0.00721 0.00000 -0.00832 -0.00832 2.11843 A23 2.12619 -0.00526 0.00000 -0.00607 -0.00607 2.12012 A24 2.03025 0.01247 0.00000 0.01438 0.01438 2.04463 D1 1.12418 0.00118 0.00000 0.00155 0.00154 1.12572 D2 -3.14156 -0.00044 0.00000 -0.00042 -0.00041 3.14121 D3 -1.00774 -0.00032 0.00000 -0.00108 -0.00108 -1.00882 D4 -3.10072 -0.00376 0.00000 -0.00658 -0.00659 -3.10731 D5 -1.08327 -0.00538 0.00000 -0.00855 -0.00855 -1.09182 D6 1.05055 -0.00526 0.00000 -0.00920 -0.00921 1.04134 D7 -0.98046 0.00575 0.00000 0.00972 0.00972 -0.97074 D8 1.03699 0.00412 0.00000 0.00775 0.00776 1.04475 D9 -3.11237 0.00425 0.00000 0.00709 0.00710 -3.10527 D10 -0.97214 -0.00082 0.00000 -0.00149 -0.00150 -0.97363 D11 2.18506 -0.00061 0.00000 -0.00111 -0.00112 2.18394 D12 -3.03802 0.00255 0.00000 0.00404 0.00407 -3.03394 D13 0.11918 0.00276 0.00000 0.00442 0.00445 0.12363 D14 1.12762 -0.00496 0.00000 -0.00924 -0.00926 1.11836 D15 -1.99837 -0.00475 0.00000 -0.00886 -0.00888 -2.00725 D16 3.13968 0.00206 0.00000 0.00338 0.00338 -3.14013 D17 -0.00385 0.00203 0.00000 0.00333 0.00333 -0.00052 D18 1.00219 0.00205 0.00000 0.00316 0.00316 1.00535 D19 -2.14134 0.00203 0.00000 0.00311 0.00311 -2.13823 D20 -1.01163 -0.00309 0.00000 -0.00440 -0.00441 -1.01603 D21 2.12803 -0.00311 0.00000 -0.00445 -0.00446 2.12357 D22 0.00117 0.00090 0.00000 0.00166 0.00166 0.00284 D23 -3.14050 0.00014 0.00000 0.00026 0.00026 -3.14024 D24 3.14075 0.00087 0.00000 0.00161 0.00161 -3.14083 D25 -0.00092 0.00011 0.00000 0.00021 0.00021 -0.00071 D26 3.12814 -0.00116 0.00000 -0.00252 -0.00252 3.12563 D27 -0.01616 -0.00036 0.00000 -0.00081 -0.00081 -0.01696 D28 0.00276 -0.00109 0.00000 -0.00230 -0.00230 0.00046 D29 -3.14154 -0.00029 0.00000 -0.00059 -0.00059 3.14105 Item Value Threshold Converged? Maximum Force 0.188004 0.000450 NO RMS Force 0.029687 0.000300 NO Maximum Displacement 0.199552 0.001800 NO RMS Displacement 0.054677 0.001200 NO Predicted change in Energy=-6.522243D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769477 -0.152532 0.062754 2 1 0 0.247182 -0.857810 1.608113 3 1 0 0.688096 -0.922687 -0.692588 4 6 0 -0.218511 1.086932 -0.305076 5 1 0 -0.099660 1.866183 0.443117 6 1 0 0.109831 1.510164 -1.249999 7 6 0 -1.686610 0.735442 -0.405832 8 1 0 -2.325443 1.566333 -0.651134 9 6 0 2.191813 0.307308 0.188292 10 1 0 2.403459 0.999752 0.983315 11 6 0 -2.221752 -0.450798 -0.228043 12 1 0 -1.661789 -1.330377 0.018473 13 1 0 -3.846276 -0.667574 -0.376413 14 6 0 3.313760 -0.129311 -0.739875 15 1 0 4.313858 0.238580 -0.618621 16 1 0 3.139675 -0.819342 -1.543837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.777172 0.000000 3 H 1.081804 2.343466 0.000000 4 C 1.627173 2.767523 2.238453 0.000000 5 H 2.230535 2.982893 3.112583 1.086806 0.000000 6 H 2.218786 3.714157 2.562003 1.086192 1.742778 7 C 2.653382 3.214651 2.910472 1.512948 2.125488 8 H 3.611463 4.195124 3.908754 2.188320 2.498280 9 C 1.500084 2.674879 2.133073 2.580869 2.783141 10 H 2.201157 2.913835 3.073580 2.922718 2.703354 11 C 3.020095 3.103669 2.984241 2.526564 3.212807 12 H 2.701912 2.528724 2.488730 2.833923 3.583094 13 H 4.665116 4.553123 4.552535 4.030392 4.596594 14 C 2.667982 3.930350 2.743318 3.761015 4.127093 15 H 3.630410 4.764269 3.807908 4.621729 4.822398 16 H 2.940001 4.278175 2.597219 4.055345 4.653313 6 7 8 9 10 6 H 0.000000 7 C 2.130731 0.000000 8 H 2.508456 1.076411 0.000000 9 C 2.801819 3.946954 4.763967 0.000000 10 H 3.241750 4.327616 5.035371 1.075330 0.000000 11 C 3.213416 1.313450 2.063632 4.497512 4.996405 12 H 3.579990 2.109090 3.046267 4.190596 4.784001 13 H 4.599617 2.575553 2.716384 6.142296 6.609692 14 C 3.635005 5.085576 5.889286 1.520163 2.252291 15 H 4.437274 6.024763 6.770842 2.271323 2.606761 16 H 3.833131 5.196676 6.029584 2.273335 3.199627 11 12 13 14 15 11 C 0.000000 12 H 1.071442 0.000000 13 H 1.645626 2.316728 0.000000 14 C 5.568412 5.174334 7.189432 0.000000 15 H 6.583463 6.210947 8.213864 1.072493 0.000000 16 H 5.532815 5.075039 7.084449 1.073687 1.831373 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 0.428800 -0.372330 0.284152 2 1 0 -0.102036 -1.163175 1.784525 3 1 0 0.379910 -1.107272 -0.508167 4 6 0 -0.583700 0.858808 -0.042705 5 1 0 -0.497465 1.604089 0.743594 6 1 0 -0.249937 1.334591 -0.960336 7 6 0 -2.040502 0.476802 -0.186974 8 1 0 -2.695800 1.302622 -0.404380 9 6 0 1.836696 0.115570 0.457458 10 1 0 2.017071 0.774197 1.288126 11 6 0 -2.548493 -0.729288 -0.075409 12 1 0 -1.970819 -1.605709 0.139453 13 1 0 -4.164229 -0.978316 -0.263731 14 6 0 2.985123 -0.248688 -0.469542 15 1 0 3.973375 0.137292 -0.312634 16 1 0 2.842386 -0.903563 -1.308331 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1978897 1.4264280 1.3542633 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 205.7935755923 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) = -231.451601457 A.U. after 12 cycles Convg = 0.6720D-08 -V/T = 2.0076 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026688282 0.001018147 0.044355080 2 1 0.028281710 0.037461501 -0.083229455 3 1 -0.005657227 -0.003469513 0.009106041 4 6 0.015003093 -0.026816060 0.018849973 5 1 0.001250643 -0.002430892 0.000213702 6 1 0.003124039 -0.004231225 -0.000449284 7 6 -0.013249528 -0.001368548 -0.001866999 8 1 0.001430843 -0.000127176 0.000160022 9 6 0.100517401 -0.045452765 -0.081413362 10 1 0.004434384 -0.000857665 -0.003926536 11 6 -0.084722575 -0.008805201 -0.009038547 12 1 -0.010048920 -0.003031747 0.000219605 13 1 0.106509043 0.014042212 0.009690114 14 6 -0.112351995 0.040468626 0.090910717 15 1 -0.003274277 0.003356211 0.003726115 16 1 -0.004558352 0.000244095 0.002692815 ------------------------------------------------------------------- Cartesian Forces: Max 0.112351995 RMS 0.039253866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.160785586 RMS 0.026935105 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= 1.05D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.707 Quartic linear search produced a step of 1.41421. Iteration 1 RMS(Cart)= 0.06634357 RMS(Int)= 0.00846804 Iteration 2 RMS(Cart)= 0.01164326 RMS(Int)= 0.00004724 Iteration 3 RMS(Cart)= 0.00000973 RMS(Int)= 0.00004644 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35837 -0.09555 -0.21815 0.00000 -0.21815 3.14022 R2 2.04431 -0.00346 -0.00541 0.00000 -0.00541 2.03890 R3 3.07491 -0.04070 -0.07111 0.00000 -0.07111 3.00380 R4 2.83475 -0.01413 -0.02595 0.00000 -0.02595 2.80880 R5 2.05377 -0.00146 -0.00242 0.00000 -0.00242 2.05135 R6 2.05261 -0.00031 -0.00101 0.00000 -0.00101 2.05159 R7 2.85906 -0.00003 -0.00046 0.00000 -0.00046 2.85860 R8 2.03412 -0.00098 -0.00112 0.00000 -0.00112 2.03300 R9 2.48206 -0.00666 -0.00802 0.00000 -0.00802 2.47405 R10 2.03208 -0.00258 -0.00429 0.00000 -0.00429 2.02779 R11 2.87269 -0.16079 -0.25618 0.00000 -0.25618 2.61652 R12 2.02473 -0.00271 -0.00324 0.00000 -0.00324 2.02149 R13 3.10978 -0.10787 -0.23645 0.00000 -0.23645 2.87334 R14 2.02672 -0.00148 -0.00234 0.00000 -0.00234 2.02438 R15 2.02897 -0.00143 -0.00247 0.00000 -0.00247 2.02651 A1 1.87812 -0.00266 -0.00789 0.00000 -0.00783 1.87030 A2 1.89697 -0.00302 -0.00792 0.00000 -0.00790 1.88906 A3 1.90450 -0.00352 -0.00889 0.00000 -0.00884 1.89566 A4 1.91641 0.00117 0.00462 0.00000 0.00439 1.92081 A5 1.92623 0.00331 0.01198 0.00000 0.01182 1.93805 A6 1.94027 0.00435 0.00734 0.00000 0.00720 1.94748 A7 1.90090 -0.00150 -0.00340 0.00000 -0.00343 1.89747 A8 1.88590 -0.00522 -0.01347 0.00000 -0.01348 1.87242 A9 2.01227 0.00286 0.00363 0.00000 0.00364 2.01591 A10 1.86132 0.00201 0.00533 0.00000 0.00524 1.86657 A11 1.89498 0.00040 0.00289 0.00000 0.00289 1.89787 A12 1.90278 0.00144 0.00528 0.00000 0.00529 1.90806 A13 1.99516 0.00014 -0.00006 0.00000 -0.00006 1.99510 A14 2.20951 -0.00243 -0.00518 0.00000 -0.00518 2.20433 A15 2.07852 0.00229 0.00523 0.00000 0.00523 2.08375 A16 2.03296 0.00927 0.02336 0.00000 0.02336 2.05632 A17 2.16597 -0.00774 -0.01639 0.00000 -0.01639 2.14957 A18 2.08415 -0.00153 -0.00698 0.00000 -0.00698 2.07717 A19 2.16474 0.01349 0.02989 0.00000 0.02989 2.19463 A20 2.10479 -0.00650 -0.01482 0.00000 -0.01482 2.08997 A21 2.01366 -0.00699 -0.01507 0.00000 -0.01507 1.99859 A22 2.11843 -0.00430 -0.01176 0.00000 -0.01176 2.10667 A23 2.12012 -0.00300 -0.00858 0.00000 -0.00858 2.11154 A24 2.04463 0.00730 0.02034 0.00000 0.02034 2.06497 D1 1.12572 0.00104 0.00218 0.00000 0.00216 1.12788 D2 3.14121 -0.00017 -0.00059 0.00000 -0.00057 3.14064 D3 -1.00882 -0.00033 -0.00152 0.00000 -0.00153 -1.01035 D4 -3.10731 -0.00326 -0.00932 0.00000 -0.00936 -3.11667 D5 -1.09182 -0.00447 -0.01209 0.00000 -0.01209 -1.10391 D6 1.04134 -0.00463 -0.01303 0.00000 -0.01305 1.02829 D7 -0.97074 0.00466 0.01375 0.00000 0.01375 -0.95698 D8 1.04475 0.00345 0.01098 0.00000 0.01103 1.05578 D9 -3.10527 0.00328 0.01004 0.00000 0.01007 -3.09520 D10 -0.97363 -0.00095 -0.00212 0.00000 -0.00214 -0.97577 D11 2.18394 -0.00067 -0.00158 0.00000 -0.00159 2.18235 D12 -3.03394 0.00247 0.00576 0.00000 0.00585 -3.02810 D13 0.12363 0.00275 0.00630 0.00000 0.00639 0.13002 D14 1.11836 -0.00426 -0.01310 0.00000 -0.01318 1.10518 D15 -2.00725 -0.00398 -0.01256 0.00000 -0.01263 -2.01989 D16 -3.14013 0.00162 0.00478 0.00000 0.00479 -3.13534 D17 -0.00052 0.00157 0.00471 0.00000 0.00472 0.00420 D18 1.00535 0.00127 0.00447 0.00000 0.00448 1.00984 D19 -2.13823 0.00122 0.00440 0.00000 0.00441 -2.13381 D20 -1.01603 -0.00210 -0.00624 0.00000 -0.00625 -1.02229 D21 2.12357 -0.00216 -0.00630 0.00000 -0.00632 2.11725 D22 0.00284 0.00068 0.00235 0.00000 0.00235 0.00519 D23 -3.14024 0.00013 0.00037 0.00000 0.00037 -3.13987 D24 -3.14083 0.00063 0.00228 0.00000 0.00227 -3.13855 D25 -0.00071 0.00007 0.00029 0.00000 0.00029 -0.00042 D26 3.12563 -0.00093 -0.00356 0.00000 -0.00355 3.12207 D27 -0.01696 -0.00054 -0.00114 0.00000 -0.00114 -0.01810 D28 0.00046 -0.00074 -0.00325 0.00000 -0.00326 -0.00280 D29 3.14105 -0.00035 -0.00084 0.00000 -0.00084 3.14021 Item Value Threshold Converged? Maximum Force 0.160786 0.000450 NO RMS Force 0.026935 0.000300 NO Maximum Displacement 0.282362 0.001800 NO RMS Displacement 0.077197 0.001200 NO Predicted change in Energy=-8.746013D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.775244 -0.145005 0.036490 2 1 0 0.289141 -0.804344 1.482289 3 1 0 0.682358 -0.916218 -0.712319 4 6 0 -0.192670 1.068054 -0.307429 5 1 0 -0.063466 1.840663 0.444070 6 1 0 0.138801 1.487221 -1.252456 7 6 0 -1.662329 0.722248 -0.401243 8 1 0 -2.299025 1.555707 -0.640712 9 6 0 2.186411 0.302328 0.169683 10 1 0 2.421103 0.991028 0.958394 11 6 0 -2.192953 -0.461302 -0.223264 12 1 0 -1.658557 -1.355597 0.019584 13 1 0 -3.696856 -0.641574 -0.356339 14 6 0 3.195922 -0.112012 -0.682565 15 1 0 4.197024 0.249409 -0.561089 16 1 0 2.996963 -0.800341 -1.480449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.661734 0.000000 3 H 1.078940 2.232361 0.000000 4 C 1.589544 2.634598 2.206116 0.000000 5 H 2.193726 2.863266 3.081214 1.085527 0.000000 6 H 2.174994 3.571092 2.522641 1.085656 1.744716 7 C 2.624024 3.112300 2.877307 1.512707 2.126446 8 H 3.578010 4.095800 3.873524 2.187605 2.501135 9 C 1.486351 2.558767 2.127195 2.544406 2.739290 10 H 2.202120 2.836034 3.074427 2.905177 2.675723 11 C 2.996283 3.031069 2.951870 2.519354 3.206102 12 H 2.718309 2.497380 2.491710 2.851289 3.597301 13 H 4.516700 4.392632 4.402234 3.899300 4.472547 14 C 2.525433 3.689891 2.639250 3.607748 3.963062 15 H 3.495889 4.534020 3.706000 4.472576 4.657704 16 H 2.768863 4.013743 2.441485 3.878226 4.477153 6 7 8 9 10 6 H 0.000000 7 C 2.133968 0.000000 8 H 2.514343 1.075817 0.000000 9 C 2.760282 3.913450 4.727244 0.000000 10 H 3.216048 4.312224 5.015537 1.073058 0.000000 11 C 3.208279 1.309209 2.062484 4.462776 4.979467 12 H 3.595858 2.120035 3.053175 4.189871 4.799129 13 H 4.477394 2.449760 2.619703 5.981679 6.467097 14 C 3.496900 4.937382 5.742603 1.384600 2.123626 15 H 4.298760 5.880574 6.626568 2.139952 2.452085 16 H 3.667971 5.019160 5.856929 2.143784 3.080353 11 12 13 14 15 11 C 0.000000 12 H 1.069728 0.000000 13 H 1.520504 2.192216 0.000000 14 C 5.419681 5.060186 6.920784 0.000000 15 H 6.438248 6.099267 7.946642 1.071255 0.000000 16 H 5.350765 4.922629 6.789407 1.072381 1.840474 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 0.439009 -0.361432 0.255466 2 1 0 -0.048386 -1.089217 1.667604 3 1 0 0.368753 -1.102666 -0.525396 4 6 0 -0.549101 0.845970 -0.048626 5 1 0 -0.442590 1.589186 0.735373 6 1 0 -0.216556 1.310151 -0.971989 7 6 0 -2.010672 0.476134 -0.172375 8 1 0 -2.661219 1.306382 -0.384172 9 6 0 1.839715 0.107071 0.422108 10 1 0 2.052968 0.766956 1.240965 11 6 0 -2.519667 -0.723749 -0.048958 12 1 0 -1.970232 -1.616877 0.162615 13 1 0 -4.018337 -0.927258 -0.205488 14 6 0 2.865600 -0.252181 -0.435572 15 1 0 3.858145 0.123096 -0.288579 16 1 0 2.688154 -0.910630 -1.263195 --------------------------------------------------------------------- Rotational constants (GHZ): 10.7391101 1.4966155 1.4138668 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 210.2207764779 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) = -231.533901337 A.U. after 12 cycles Convg = 0.4321D-08 -V/T = 2.0057 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037269237 -0.010270433 0.062497092 2 1 0.028702299 0.038168257 -0.085745755 3 1 -0.003574538 -0.004366383 0.006058115 4 6 0.010873621 -0.020255377 0.014083685 5 1 0.000511482 -0.000400880 0.000029518 6 1 0.001028969 -0.001389164 -0.001086358 7 6 -0.004570737 0.003356191 -0.002062004 8 1 0.000668378 -0.000404867 0.000063754 9 6 0.055229592 -0.024562701 -0.040163668 10 1 -0.000878643 0.000762797 0.000042934 11 6 -0.097444538 -0.013654547 -0.008724519 12 1 -0.005111776 -0.000995834 0.000067979 13 1 0.105893018 0.012336258 0.009402301 14 6 -0.055358024 0.022327955 0.046683452 15 1 0.000428437 0.000062782 -0.000899230 16 1 0.000871697 -0.000714055 -0.000247296 ------------------------------------------------------------------- Cartesian Forces: Max 0.105893018 RMS 0.031663016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.107022384 RMS 0.020086483 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 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.800 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.06620742 RMS(Int)= 0.00847002 Iteration 2 RMS(Cart)= 0.01160501 RMS(Int)= 0.00005504 Iteration 3 RMS(Cart)= 0.00001012 RMS(Int)= 0.00005416 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14022 -0.09814 -0.21815 0.00000 -0.21815 2.92207 R2 2.03890 -0.00078 -0.00541 0.00000 -0.00541 2.03349 R3 3.00380 -0.02610 -0.07111 0.00000 -0.07111 2.93270 R4 2.80880 0.00012 -0.02595 0.00000 -0.02595 2.78285 R5 2.05135 -0.00020 -0.00242 0.00000 -0.00242 2.04893 R6 2.05159 0.00072 -0.00101 0.00000 -0.00101 2.05058 R7 2.85860 0.00048 -0.00046 0.00000 -0.00046 2.85815 R8 2.03300 -0.00072 -0.00112 0.00000 -0.00112 2.03188 R9 2.47405 0.00084 -0.00802 0.00000 -0.00802 2.46603 R10 2.02779 0.00033 -0.00429 0.00000 -0.00429 2.02349 R11 2.61652 -0.07393 -0.25618 0.00000 -0.25618 2.36034 R12 2.02149 -0.00171 -0.00324 0.00000 -0.00324 2.01825 R13 2.87334 -0.10702 -0.23645 0.00000 -0.23645 2.63689 R14 2.02438 0.00032 -0.00234 0.00000 -0.00234 2.02204 R15 2.02651 0.00048 -0.00247 0.00000 -0.00247 2.02404 A1 1.87030 -0.00223 -0.00783 0.00000 -0.00776 1.86254 A2 1.88906 -0.00243 -0.00790 0.00000 -0.00788 1.88118 A3 1.89566 -0.00241 -0.00884 0.00000 -0.00877 1.88689 A4 1.92081 0.00124 0.00439 0.00000 0.00413 1.92494 A5 1.93805 0.00126 0.01182 0.00000 0.01164 1.94968 A6 1.94748 0.00414 0.00720 0.00000 0.00705 1.95452 A7 1.89747 -0.00068 -0.00343 0.00000 -0.00346 1.89402 A8 1.87242 -0.00232 -0.01348 0.00000 -0.01350 1.85892 A9 2.01591 0.00252 0.00364 0.00000 0.00366 2.01956 A10 1.86657 0.00087 0.00524 0.00000 0.00514 1.87171 A11 1.89787 -0.00010 0.00289 0.00000 0.00288 1.90075 A12 1.90806 -0.00039 0.00529 0.00000 0.00529 1.91335 A13 1.99510 -0.00002 -0.00006 0.00000 -0.00006 1.99504 A14 2.20433 -0.00054 -0.00518 0.00000 -0.00518 2.19915 A15 2.08375 0.00056 0.00523 0.00000 0.00523 2.08899 A16 2.05632 -0.00093 0.02336 0.00000 0.02336 2.07969 A17 2.14957 0.00011 -0.01639 0.00000 -0.01639 2.13318 A18 2.07717 0.00082 -0.00698 0.00000 -0.00698 2.07020 A19 2.19463 0.00626 0.02989 0.00000 0.02989 2.22452 A20 2.08997 -0.00262 -0.01482 0.00000 -0.01482 2.07514 A21 1.99859 -0.00364 -0.01507 0.00000 -0.01508 1.98351 A22 2.10667 0.00048 -0.01176 0.00000 -0.01176 2.09491 A23 2.11154 0.00065 -0.00858 0.00000 -0.00858 2.10296 A24 2.06497 -0.00113 0.02034 0.00000 0.02034 2.08531 D1 1.12788 0.00090 0.00216 0.00000 0.00213 1.13001 D2 3.14064 0.00036 -0.00057 0.00000 -0.00055 3.14008 D3 -1.01035 -0.00022 -0.00153 0.00000 -0.00153 -1.01188 D4 -3.11667 -0.00250 -0.00936 0.00000 -0.00941 -3.12608 D5 -1.10391 -0.00304 -0.01209 0.00000 -0.01209 -1.11601 D6 1.02829 -0.00362 -0.01305 0.00000 -0.01307 1.01522 D7 -0.95698 0.00292 0.01375 0.00000 0.01376 -0.94322 D8 1.05578 0.00239 0.01103 0.00000 0.01108 1.06686 D9 -3.09520 0.00181 0.01007 0.00000 0.01010 -3.08510 D10 -0.97577 -0.00113 -0.00214 0.00000 -0.00217 -0.97794 D11 2.18235 -0.00086 -0.00159 0.00000 -0.00161 2.18074 D12 -3.02810 0.00233 0.00585 0.00000 0.00595 -3.02215 D13 0.13002 0.00260 0.00639 0.00000 0.00651 0.13653 D14 1.10518 -0.00316 -0.01318 0.00000 -0.01327 1.09191 D15 -2.01989 -0.00289 -0.01263 0.00000 -0.01271 -2.03260 D16 -3.13534 0.00097 0.00479 0.00000 0.00480 -3.13054 D17 0.00420 0.00090 0.00472 0.00000 0.00473 0.00893 D18 1.00984 0.00016 0.00448 0.00000 0.00449 1.01433 D19 -2.13381 0.00009 0.00441 0.00000 0.00442 -2.12939 D20 -1.02229 -0.00061 -0.00625 0.00000 -0.00627 -1.02856 D21 2.11725 -0.00068 -0.00632 0.00000 -0.00634 2.11091 D22 0.00519 0.00040 0.00235 0.00000 0.00235 0.00754 D23 -3.13987 0.00009 0.00037 0.00000 0.00037 -3.13950 D24 -3.13855 0.00032 0.00227 0.00000 0.00227 -3.13628 D25 -0.00042 0.00001 0.00029 0.00000 0.00029 -0.00013 D26 3.12207 -0.00059 -0.00355 0.00000 -0.00355 3.11853 D27 -0.01810 -0.00064 -0.00114 0.00000 -0.00113 -0.01923 D28 -0.00280 -0.00030 -0.00326 0.00000 -0.00327 -0.00607 D29 3.14021 -0.00035 -0.00084 0.00000 -0.00085 3.13935 Item Value Threshold Converged? Maximum Force 0.107022 0.000450 NO RMS Force 0.020086 0.000300 NO Maximum Displacement 0.282423 0.001800 NO RMS Displacement 0.077027 0.001200 NO Predicted change in Energy=-5.589270D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.780401 -0.138121 0.010409 2 1 0 0.330271 -0.751077 1.356772 3 1 0 0.675408 -0.910264 -0.731689 4 6 0 -0.166608 1.048815 -0.310215 5 1 0 -0.026405 1.814763 0.444278 6 1 0 0.167893 1.463499 -1.255536 7 6 0 -1.637990 0.709504 -0.396551 8 1 0 -2.272103 1.545826 -0.630153 9 6 0 2.180588 0.296015 0.150436 10 1 0 2.438878 0.980375 0.932433 11 6 0 -2.164725 -0.471019 -0.218071 12 1 0 -1.656695 -1.379518 0.021073 13 1 0 -3.547404 -0.617285 -0.335947 14 6 0 3.079244 -0.093220 -0.624811 15 1 0 4.081564 0.261179 -0.503615 16 1 0 2.854793 -0.779208 -1.416167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.546295 0.000000 3 H 1.076075 2.122764 0.000000 4 C 1.551916 2.503068 2.173619 0.000000 5 H 2.157066 2.746525 3.049788 1.084248 0.000000 6 H 2.131424 3.428537 2.483292 1.085120 1.746570 7 C 2.594745 3.013552 2.843901 1.512465 2.127393 8 H 3.544542 3.999498 3.838034 2.186890 2.503975 9 C 1.472618 2.444447 2.121042 2.507636 2.695136 10 H 2.202659 2.761198 3.074678 2.887459 2.648040 11 C 2.972674 2.963708 2.919434 2.512142 3.199362 12 H 2.735072 2.475290 2.495106 2.868259 3.611146 13 H 4.368004 4.233150 4.251422 3.769129 4.349833 14 C 2.385414 3.452000 2.541144 3.455253 3.798474 15 H 3.364720 4.307889 3.609183 4.324898 4.493054 16 H 2.597925 3.750093 2.288101 3.700495 4.300144 6 7 8 9 10 6 H 0.000000 7 C 2.137189 0.000000 8 H 2.520210 1.075222 0.000000 9 C 2.718588 3.879653 4.690182 0.000000 10 H 3.190296 4.296560 4.995473 1.070785 0.000000 11 C 3.203092 1.304967 2.061312 4.427853 4.962193 12 H 3.611315 2.130439 3.059487 4.189139 4.813875 13 H 4.356460 2.325920 2.528241 5.820703 6.324309 14 C 3.361124 4.790487 5.596732 1.249037 1.996918 15 H 4.162665 5.738098 6.483473 2.010649 2.297367 16 H 3.503565 4.841589 5.684071 2.016160 2.963957 11 12 13 14 15 11 C 0.000000 12 H 1.068014 0.000000 13 H 1.395382 2.069600 0.000000 14 C 5.273270 4.949833 6.653612 0.000000 15 H 6.295537 5.991227 7.681209 1.070016 0.000000 16 H 5.169717 4.772794 6.494707 1.071075 1.849357 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 0.448129 -0.352758 0.225380 2 1 0 0.002683 -1.023321 1.545588 3 1 0 0.355705 -1.096986 -0.546319 4 6 0 -0.514072 0.832789 -0.052275 5 1 0 -0.386391 1.570823 0.731687 6 1 0 -0.182648 1.288182 -0.979777 7 6 0 -1.980453 0.477231 -0.156471 8 1 0 -2.625251 1.313319 -0.359682 9 6 0 1.841882 0.094507 0.386655 10 1 0 2.088674 0.751553 1.195336 11 6 0 -2.491550 -0.716313 -0.025435 12 1 0 -1.971855 -1.626434 0.180114 13 1 0 -3.871779 -0.876571 -0.153402 14 6 0 2.747887 -0.252300 -0.400095 15 1 0 3.744950 0.110651 -0.262020 16 1 0 2.534979 -0.910154 -1.218081 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3183701 1.5703579 1.4761899 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 215.1517167500 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) = -231.578005359 A.U. after 12 cycles Convg = 0.7783D-08 -V/T = 2.0027 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.048090453 -0.022381816 0.081366135 2 1 0.028070093 0.037420950 -0.085771778 3 1 -0.001305395 -0.005313447 0.002733987 4 6 0.005028468 -0.011046181 0.008376545 5 1 -0.000277537 0.001719153 -0.000105849 6 1 -0.001198630 0.001752951 -0.001840145 7 6 0.004783252 0.008259557 -0.002310025 8 1 -0.000189220 -0.000610555 -0.000046811 9 6 -0.064294580 0.029974371 0.065325555 10 1 -0.007041316 0.003059358 0.005037109 11 6 -0.105430602 -0.017592358 -0.007907316 12 1 0.000390867 0.000558993 0.000075734 13 1 0.099419387 0.009865993 0.008601398 14 6 0.077529886 -0.029746099 -0.062807993 15 1 0.005268516 -0.003767608 -0.006467577 16 1 0.007337264 -0.002153263 -0.004258969 ------------------------------------------------------------------- Cartesian Forces: Max 0.105430602 RMS 0.035727671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.121606624 RMS 0.022835906 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 Eigenvalues --- 0.00230 0.00230 0.00230 0.00475 0.00592 Eigenvalues --- 0.00636 0.01693 0.03194 0.03194 0.03754 Eigenvalues --- 0.04040 0.04190 0.05377 0.05445 0.06330 Eigenvalues --- 0.09231 0.09730 0.12788 0.13120 0.15959 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.20030 0.21929 0.21998 0.22003 0.22032 Eigenvalues --- 0.31039 0.31272 0.35077 0.35211 0.35528 Eigenvalues --- 0.36361 0.36380 0.36651 0.36804 0.36894 Eigenvalues --- 0.62676 0.791161000.000001000.000001000.00000 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=-1.24528062D-01. Quartic linear search produced a step of 0.16184. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.03643937 RMS(Int)= 0.02215941 Iteration 2 RMS(Cart)= 0.02121174 RMS(Int)= 0.00002210 Iteration 3 RMS(Cart)= 0.00001130 RMS(Int)= 0.00002045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92207 -0.09769 -0.03530 -0.29578 -0.33108 2.59099 R2 2.03349 0.00205 -0.00088 0.00089 0.00002 2.03351 R3 2.93270 -0.00797 -0.01151 -0.02674 -0.03825 2.89445 R4 2.78285 0.01680 -0.00420 0.01265 0.00845 2.79130 R5 2.04893 0.00110 -0.00039 0.00061 0.00022 2.04915 R6 2.05058 0.00190 -0.00016 0.00170 0.00154 2.05212 R7 2.85815 0.00098 -0.00007 0.00102 0.00094 2.85909 R8 2.03188 -0.00035 -0.00018 -0.00063 -0.00081 2.03107 R9 2.46603 0.00886 -0.00130 0.00380 0.00251 2.46854 R10 2.02349 0.00394 -0.00069 0.00283 0.00213 2.02562 R11 2.36034 0.12161 -0.04146 0.08144 0.03998 2.40032 R12 2.01825 -0.00027 -0.00052 -0.00109 -0.00161 2.01664 R13 2.63689 -0.10028 -0.03827 -0.28899 -0.32726 2.30963 R14 2.02204 0.00295 -0.00038 0.00220 0.00183 2.02386 R15 2.02404 0.00299 -0.00040 0.00228 0.00188 2.02592 A1 1.86254 -0.00186 -0.00126 -0.00696 -0.00819 1.85434 A2 1.88118 -0.00178 -0.00128 -0.00454 -0.00579 1.87539 A3 1.88689 -0.00107 -0.00142 -0.00358 -0.00497 1.88192 A4 1.92494 0.00141 0.00067 0.00468 0.00526 1.93020 A5 1.94968 -0.00100 0.00188 0.00136 0.00314 1.95282 A6 1.95452 0.00390 0.00114 0.00783 0.00891 1.96343 A7 1.89402 0.00032 -0.00056 0.00085 0.00029 1.89430 A8 1.85892 0.00094 -0.00218 -0.00017 -0.00235 1.85657 A9 2.01956 0.00176 0.00059 0.00365 0.00424 2.02381 A10 1.87171 -0.00033 0.00083 -0.00044 0.00039 1.87209 A11 1.90075 -0.00056 0.00047 -0.00040 0.00006 1.90082 A12 1.91335 -0.00223 0.00086 -0.00373 -0.00287 1.91048 A13 1.99504 -0.00016 -0.00001 -0.00005 -0.00006 1.99498 A14 2.19915 0.00137 -0.00084 0.00095 0.00011 2.19926 A15 2.08899 -0.00121 0.00085 -0.00090 -0.00005 2.08894 A16 2.07969 -0.01400 0.00378 -0.01700 -0.01322 2.06647 A17 2.13318 0.01123 -0.00265 0.01158 0.00892 2.14210 A18 2.07020 0.00276 -0.00113 0.00541 0.00428 2.07447 A19 2.22452 -0.00141 0.00484 0.00306 0.00790 2.23242 A20 2.07514 0.00157 -0.00240 -0.00005 -0.00245 2.07270 A21 1.98351 -0.00017 -0.00244 -0.00301 -0.00545 1.97806 A22 2.09491 0.00614 -0.00190 0.00808 0.00618 2.10109 A23 2.10296 0.00524 -0.00139 0.00711 0.00572 2.10868 A24 2.08531 -0.01138 0.00329 -0.01519 -0.01190 2.07341 D1 1.13001 0.00079 0.00034 0.00225 0.00259 1.13259 D2 3.14008 0.00104 -0.00009 0.00207 0.00198 -3.14112 D3 -1.01188 0.00003 -0.00025 -0.00049 -0.00074 -1.01261 D4 -3.12608 -0.00168 -0.00152 -0.00612 -0.00767 -3.13375 D5 -1.11601 -0.00144 -0.00196 -0.00630 -0.00828 -1.12428 D6 1.01522 -0.00245 -0.00212 -0.00885 -0.01099 1.00423 D7 -0.94322 0.00095 0.00223 0.00493 0.00718 -0.93604 D8 1.06686 0.00119 0.00179 0.00475 0.00657 1.07343 D9 -3.08510 0.00018 0.00163 0.00220 0.00385 -3.08125 D10 -0.97794 -0.00133 -0.00035 -0.00389 -0.00424 -0.98218 D11 2.18074 -0.00117 -0.00026 -0.00297 -0.00323 2.17750 D12 -3.02215 0.00216 0.00096 0.00601 0.00699 -3.01515 D13 0.13653 0.00232 0.00105 0.00693 0.00800 0.14453 D14 1.09191 -0.00189 -0.00215 -0.00712 -0.00929 1.08262 D15 -2.03260 -0.00173 -0.00206 -0.00620 -0.00828 -2.04088 D16 -3.13054 0.00027 0.00078 0.00175 0.00253 -3.12801 D17 0.00893 0.00020 0.00077 0.00149 0.00226 0.01119 D18 1.01433 -0.00097 0.00073 -0.00166 -0.00094 1.01339 D19 -2.12939 -0.00104 0.00072 -0.00193 -0.00121 -2.13060 D20 -1.02856 0.00102 -0.00101 0.00121 0.00019 -1.02837 D21 2.11091 0.00095 -0.00103 0.00095 -0.00008 2.11083 D22 0.00754 0.00015 0.00038 0.00068 0.00106 0.00860 D23 -3.13950 0.00004 0.00006 0.00019 0.00025 -3.13925 D24 -3.13628 0.00008 0.00037 0.00041 0.00078 -3.13550 D25 -0.00013 -0.00003 0.00005 -0.00009 -0.00004 -0.00017 D26 3.11853 -0.00017 -0.00057 -0.00086 -0.00144 3.11709 D27 -0.01923 -0.00059 -0.00018 -0.00244 -0.00262 -0.02186 D28 -0.00607 0.00014 -0.00053 0.00026 -0.00026 -0.00633 D29 3.13935 -0.00028 -0.00014 -0.00132 -0.00145 3.13790 Item Value Threshold Converged? Maximum Force 0.121607 0.000450 NO RMS Force 0.022836 0.000300 NO Maximum Displacement 0.286801 0.001800 NO RMS Displacement 0.056551 0.001200 NO Predicted change in Energy=-6.502850D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.756460 -0.132379 0.012564 2 1 0 0.353862 -0.673095 1.206480 3 1 0 0.647458 -0.910745 -0.722435 4 6 0 -0.179718 1.038847 -0.300217 5 1 0 -0.037296 1.804885 0.453935 6 1 0 0.153775 1.452876 -1.247114 7 6 0 -1.652658 0.704261 -0.387162 8 1 0 -2.283652 1.542421 -0.620651 9 6 0 2.163401 0.292519 0.160147 10 1 0 2.409091 0.978154 0.946619 11 6 0 -2.183947 -0.475783 -0.209309 12 1 0 -1.686926 -1.389272 0.030156 13 1 0 -3.395635 -0.596904 -0.313842 14 6 0 3.086218 -0.105718 -0.616522 15 1 0 4.090365 0.244059 -0.488667 16 1 0 2.876312 -0.793861 -1.411339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.371092 0.000000 3 H 1.076085 1.965550 0.000000 4 C 1.531676 2.342134 2.159490 0.000000 5 H 2.139590 2.619106 3.037660 1.084363 0.000000 6 H 2.112594 3.252678 2.470975 1.085933 1.747565 7 C 2.581394 2.909111 2.830403 1.512964 2.127960 8 H 3.528200 3.899153 3.823583 2.186962 2.503944 9 C 1.477092 2.302532 2.127176 2.501829 2.686378 10 H 2.199303 2.649173 3.075229 2.874060 2.628884 11 C 2.968695 2.912708 2.910214 2.513823 3.201476 12 H 2.747768 2.462005 2.498946 2.876906 3.619877 13 H 4.190730 4.046717 4.075788 3.608046 4.199585 14 C 2.413345 3.333320 2.570377 3.475114 3.814790 15 H 3.392324 4.204301 3.638933 4.347507 4.512457 16 H 2.637960 3.637350 2.335817 3.732657 4.326874 6 7 8 9 10 6 H 0.000000 7 C 2.136151 0.000000 8 H 2.518238 1.074794 0.000000 9 C 2.713929 3.877033 4.684888 0.000000 10 H 3.181868 4.283900 4.979616 1.071914 0.000000 11 C 3.203390 1.306294 2.062108 4.430149 4.954403 12 H 3.619034 2.134996 3.061773 4.203610 4.818919 13 H 4.203678 2.176322 2.430504 5.649657 6.145277 14 C 3.380250 4.813067 5.617106 1.270196 2.019082 15 H 4.187270 5.762326 6.506248 2.033839 2.329297 16 H 3.533696 4.879024 5.719145 2.039125 2.986353 11 12 13 14 15 11 C 0.000000 12 H 1.067162 0.000000 13 H 1.222205 1.914646 0.000000 14 C 5.298813 4.984839 6.507481 0.000000 15 H 6.321646 6.026114 7.535117 1.070982 0.000000 16 H 5.210784 4.822402 6.370292 1.072072 1.844595 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 0.433485 -0.336772 0.232018 2 1 0 0.035241 -0.898352 1.417735 3 1 0 0.339651 -1.107770 -0.512775 4 6 0 -0.520184 0.823075 -0.070145 5 1 0 -0.392807 1.582047 0.693779 6 1 0 -0.189909 1.253880 -1.010664 7 6 0 -1.987248 0.466089 -0.166806 8 1 0 -2.630729 1.296845 -0.392545 9 6 0 1.832891 0.108714 0.390152 10 1 0 2.064693 0.788556 1.185817 11 6 0 -2.500214 -0.724369 -0.005313 12 1 0 -1.989503 -1.632652 0.224973 13 1 0 -3.709416 -0.863546 -0.115968 14 6 0 2.764801 -0.265242 -0.387729 15 1 0 3.762742 0.098945 -0.251781 16 1 0 2.568849 -0.946919 -1.191631 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5365494 1.5699339 1.4754673 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 215.9353899896 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) = -231.642953199 A.U. after 12 cycles Convg = 0.3112D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.042094478 -0.033437303 0.084656662 2 1 0.025603558 0.033398057 -0.077604257 3 1 0.000358267 -0.003726556 -0.000730787 4 6 0.001845372 -0.001157541 0.000979832 5 1 -0.000559055 0.002504275 -0.000182626 6 1 -0.002368293 0.003375917 -0.001219714 7 6 0.011479361 0.006175687 -0.000828579 8 1 -0.000842460 -0.000358230 -0.000175405 9 6 -0.037660422 0.020081377 0.037416621 10 1 -0.005196737 0.002531412 0.003877448 11 6 -0.086573044 -0.014144068 -0.006233997 12 1 0.005842646 0.001200676 0.000246203 13 1 0.070065331 0.006346265 0.006179127 14 6 0.050775408 -0.018328286 -0.038722512 15 1 0.004006094 -0.003305068 -0.004592221 16 1 0.005318452 -0.001156612 -0.003065795 ------------------------------------------------------------------- Cartesian Forces: Max 0.086573044 RMS 0.028355863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.088265218 RMS 0.017120108 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= 9.99D-01 RLast= 4.71D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.956 Quartic linear search produced a step of 1.27510. Iteration 1 RMS(Cart)= 0.03830350 RMS(Int)= 0.03769194 Iteration 2 RMS(Cart)= 0.03283487 RMS(Int)= 0.00341540 Iteration 3 RMS(Cart)= 0.00326821 RMS(Int)= 0.00004779 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00004779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59099 -0.08827 -0.42216 0.00000 -0.42216 2.16883 R2 2.03351 0.00316 0.00002 0.00000 0.00002 2.03353 R3 2.89445 0.00395 -0.04877 0.00000 -0.04877 2.84568 R4 2.79130 0.01586 0.01078 0.00000 0.01078 2.80208 R5 2.04915 0.00157 0.00028 0.00000 0.00028 2.04943 R6 2.05212 0.00162 0.00196 0.00000 0.00196 2.05408 R7 2.85909 0.00025 0.00120 0.00000 0.00120 2.86029 R8 2.03107 0.00025 -0.00103 0.00000 -0.00103 2.03003 R9 2.46854 0.01032 0.00320 0.00000 0.00320 2.47173 R10 2.02562 0.00327 0.00272 0.00000 0.00272 2.02834 R11 2.40032 0.07917 0.05098 0.00000 0.05098 2.45131 R12 2.01664 0.00175 -0.00205 0.00000 -0.00205 2.01459 R13 2.30963 -0.07062 -0.41728 0.00000 -0.41728 1.89235 R14 2.02386 0.00213 0.00233 0.00000 0.00233 2.02619 R15 2.02592 0.00197 0.00240 0.00000 0.00240 2.02832 A1 1.85434 -0.00114 -0.01045 0.00000 -0.01042 1.84393 A2 1.87539 0.00003 -0.00738 0.00000 -0.00731 1.86808 A3 1.88192 0.00050 -0.00633 0.00000 -0.00627 1.87565 A4 1.93020 0.00131 0.00671 0.00000 0.00652 1.93672 A5 1.95282 -0.00120 0.00400 0.00000 0.00375 1.95658 A6 1.96343 0.00042 0.01136 0.00000 0.01123 1.97466 A7 1.89430 0.00137 0.00037 0.00000 0.00035 1.89465 A8 1.85657 0.00359 -0.00300 0.00000 -0.00298 1.85359 A9 2.02381 -0.00157 0.00541 0.00000 0.00541 2.02921 A10 1.87209 -0.00139 0.00049 0.00000 0.00049 1.87258 A11 1.90082 0.00005 0.00008 0.00000 0.00006 1.90088 A12 1.91048 -0.00203 -0.00367 0.00000 -0.00366 1.90682 A13 1.99498 -0.00031 -0.00008 0.00000 -0.00008 1.99490 A14 2.19926 0.00242 0.00014 0.00000 0.00014 2.19940 A15 2.08894 -0.00211 -0.00006 0.00000 -0.00006 2.08887 A16 2.06647 -0.01093 -0.01685 0.00000 -0.01685 2.04962 A17 2.14210 0.00945 0.01138 0.00000 0.01138 2.15348 A18 2.07447 0.00148 0.00545 0.00000 0.00545 2.07993 A19 2.23242 -0.00819 0.01007 0.00000 0.01007 2.24248 A20 2.07270 0.00487 -0.00312 0.00000 -0.00312 2.06958 A21 1.97806 0.00332 -0.00695 0.00000 -0.00695 1.97110 A22 2.10109 0.00488 0.00788 0.00000 0.00788 2.10897 A23 2.10868 0.00356 0.00730 0.00000 0.00730 2.11598 A24 2.07341 -0.00844 -0.01517 0.00000 -0.01517 2.05824 D1 1.13259 0.00012 0.00330 0.00000 0.00330 1.13589 D2 -3.14112 0.00100 0.00252 0.00000 0.00252 -3.13860 D3 -1.01261 0.00008 -0.00094 0.00000 -0.00095 -1.01356 D4 -3.13375 -0.00053 -0.00978 0.00000 -0.00983 3.13961 D5 -1.12428 0.00035 -0.01055 0.00000 -0.01061 -1.13489 D6 1.00423 -0.00057 -0.01402 0.00000 -0.01408 0.99015 D7 -0.93604 -0.00077 0.00916 0.00000 0.00922 -0.92682 D8 1.07343 0.00011 0.00838 0.00000 0.00844 1.08187 D9 -3.08125 -0.00081 0.00492 0.00000 0.00497 -3.07628 D10 -0.98218 -0.00090 -0.00540 0.00000 -0.00539 -0.98756 D11 2.17750 -0.00098 -0.00412 0.00000 -0.00412 2.17339 D12 -3.01515 0.00085 0.00892 0.00000 0.00896 -3.00619 D13 0.14453 0.00076 0.01020 0.00000 0.01023 0.15476 D14 1.08262 -0.00029 -0.01184 0.00000 -0.01188 1.07074 D15 -2.04088 -0.00037 -0.01056 0.00000 -0.01061 -2.05149 D16 -3.12801 -0.00041 0.00323 0.00000 0.00323 -3.12478 D17 0.01119 -0.00046 0.00288 0.00000 0.00289 0.01407 D18 1.01339 -0.00114 -0.00119 0.00000 -0.00120 1.01219 D19 -2.13060 -0.00119 -0.00154 0.00000 -0.00154 -2.13214 D20 -1.02837 0.00164 0.00024 0.00000 0.00024 -1.02813 D21 2.11083 0.00160 -0.00011 0.00000 -0.00011 2.11072 D22 0.00860 -0.00010 0.00136 0.00000 0.00136 0.00996 D23 -3.13925 0.00001 0.00032 0.00000 0.00032 -3.13894 D24 -3.13550 -0.00014 0.00099 0.00000 0.00099 -3.13451 D25 -0.00017 -0.00004 -0.00005 0.00000 -0.00005 -0.00022 D26 3.11709 0.00039 -0.00183 0.00000 -0.00184 3.11525 D27 -0.02186 -0.00002 -0.00335 0.00000 -0.00335 -0.02521 D28 -0.00633 0.00042 -0.00033 0.00000 -0.00033 -0.00666 D29 3.13790 0.00001 -0.00185 0.00000 -0.00184 3.13606 Item Value Threshold Converged? Maximum Force 0.088265 0.000450 NO RMS Force 0.017120 0.000300 NO Maximum Displacement 0.366057 0.001800 NO RMS Displacement 0.072095 0.001200 NO Predicted change in Energy=-5.869839D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725806 -0.124881 0.015164 2 1 0 0.385178 -0.574641 1.014608 3 1 0 0.611535 -0.910916 -0.710837 4 6 0 -0.196387 1.026446 -0.287569 5 1 0 -0.051009 1.792490 0.466224 6 1 0 0.135794 1.439720 -1.236445 7 6 0 -1.671333 0.698066 -0.375216 8 1 0 -2.298268 1.538648 -0.608417 9 6 0 2.141249 0.288050 0.172309 10 1 0 2.370894 0.975369 0.964106 11 6 0 -2.208551 -0.481302 -0.198254 12 1 0 -1.725717 -1.401053 0.041429 13 1 0 -3.201926 -0.573110 -0.285175 14 6 0 3.094947 -0.121837 -0.605584 15 1 0 4.101361 0.221981 -0.469338 16 1 0 2.903536 -0.812765 -1.404360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.147693 0.000000 3 H 1.076097 1.772421 0.000000 4 C 1.505869 2.144145 2.141323 0.000000 5 H 2.117359 2.468662 3.022059 1.084510 0.000000 6 H 2.088687 3.031019 2.455215 1.086970 1.748834 7 C 2.564355 2.789378 2.812997 1.513599 2.128670 8 H 3.507308 3.781677 3.804972 2.187053 2.503889 9 C 1.482796 2.130138 2.134828 2.494244 2.675018 10 H 2.194848 2.519553 3.075524 2.856611 2.604072 11 C 2.963618 2.864817 2.898309 2.515966 3.204161 12 H 2.763923 2.466964 2.503774 2.887879 3.630953 13 H 3.964618 3.815331 3.851985 3.404681 4.011102 14 C 2.449116 3.189499 2.607884 3.500366 3.835422 15 H 3.427744 4.080039 3.677045 4.376167 4.536954 16 H 2.689004 3.500034 2.396639 3.773518 4.360709 6 7 8 9 10 6 H 0.000000 7 C 2.134824 0.000000 8 H 2.515723 1.074248 0.000000 9 C 2.707911 3.873458 4.677910 0.000000 10 H 3.170760 4.267351 4.958951 1.073353 0.000000 11 C 3.203766 1.307986 2.063124 4.432829 4.944116 12 H 3.628798 2.140760 3.064630 4.221803 4.825033 13 H 4.012079 1.991660 2.319613 5.431428 5.917332 14 C 3.404854 4.841770 5.643048 1.297176 2.047447 15 H 4.218657 5.793058 6.535152 2.063520 2.369994 16 H 3.572434 4.926579 5.763804 2.068517 3.015089 11 12 13 14 15 11 C 0.000000 12 H 1.066076 0.000000 13 H 1.001389 1.723762 0.000000 14 C 5.331250 5.029297 6.321149 0.000000 15 H 6.354768 6.070417 7.348748 1.072214 0.000000 16 H 5.262888 4.885322 6.211818 1.073342 1.838410 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 0.414686 -0.317313 0.238024 2 1 0 0.077896 -0.755987 1.243677 3 1 0 0.318917 -1.117954 -0.474569 4 6 0 -0.527828 0.810678 -0.088997 5 1 0 -0.400711 1.592416 0.651873 6 1 0 -0.199031 1.213600 -1.043487 7 6 0 -1.995806 0.452630 -0.177461 8 1 0 -2.637529 1.276850 -0.428186 9 6 0 1.821225 0.125331 0.394225 10 1 0 2.033912 0.830648 1.174853 11 6 0 -2.511280 -0.733539 0.017774 12 1 0 -2.012153 -1.639547 0.275724 13 1 0 -3.502295 -0.845858 -0.071964 14 6 0 2.786295 -0.279741 -0.372078 15 1 0 3.785303 0.085614 -0.237389 16 1 0 2.611938 -0.988056 -1.159449 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7998173 1.5687631 1.4739076 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 217.2977750051 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) = -231.680135907 A.U. after 13 cycles Convg = 0.3969D-08 -V/T = 2.0005 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021101486 -0.031909652 0.052129192 2 1 0.009561648 0.010573666 -0.028312568 3 1 0.002563911 -0.001946168 -0.005977720 4 6 -0.003154741 0.013670677 -0.009853759 5 1 -0.000968623 0.003505822 -0.000193611 6 1 -0.003952930 0.005575938 -0.000391818 7 6 0.019711224 0.002896703 0.001138371 8 1 -0.001829363 -0.000135245 -0.000302346 9 6 -0.007080004 0.009357088 0.006702874 10 1 -0.002891954 0.001860919 0.002554884 11 6 0.039390426 0.000652817 0.004566291 12 1 0.012776731 0.001352181 0.000763637 13 1 -0.068872300 -0.007195310 -0.005892393 14 6 0.020619430 -0.005616135 -0.012917271 15 1 0.002391041 -0.002664257 -0.002356044 16 1 0.002836990 0.000020957 -0.001657722 ------------------------------------------------------------------- Cartesian Forces: Max 0.068872300 RMS 0.016714349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.069492327 RMS 0.011197558 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 Eigenvalues --- 0.00230 0.00230 0.00230 0.00471 0.00592 Eigenvalues --- 0.00636 0.01693 0.03194 0.03194 0.03702 Eigenvalues --- 0.03861 0.04995 0.05371 0.05433 0.09445 Eigenvalues --- 0.09808 0.12957 0.13171 0.15863 0.15962 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.19823 Eigenvalues --- 0.21879 0.21929 0.21995 0.22016 0.28760 Eigenvalues --- 0.31038 0.31328 0.35080 0.35210 0.35553 Eigenvalues --- 0.36357 0.36381 0.36649 0.36803 0.36930 Eigenvalues --- 0.62718 0.637811000.000001000.000001000.00000 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=-4.43572389D-02. Quartic linear search produced a step of -0.10849. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.955 Iteration 1 RMS(Cart)= 0.04629053 RMS(Int)= 0.03568370 Iteration 2 RMS(Cart)= 0.02611480 RMS(Int)= 0.00948585 Iteration 3 RMS(Cart)= 0.00916206 RMS(Int)= 0.00007459 Iteration 4 RMS(Cart)= 0.00000242 RMS(Int)= 0.00007454 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.16883 -0.03164 0.04580 -0.52372 -0.47792 1.69091 R2 2.03353 0.00518 0.00000 0.01133 0.01133 2.04486 R3 2.84568 0.02181 0.00529 0.05273 0.05803 2.90370 R4 2.80208 0.01517 -0.00117 0.04090 0.03973 2.84181 R5 2.04943 0.00221 -0.00003 0.00505 0.00502 2.05445 R6 2.05408 0.00125 -0.00021 0.00353 0.00332 2.05739 R7 2.86029 -0.00064 -0.00013 -0.00103 -0.00116 2.85912 R8 2.03003 0.00103 0.00011 0.00176 0.00187 2.03191 R9 2.47173 0.01146 -0.00035 0.01674 0.01639 2.48813 R10 2.02834 0.00246 -0.00030 0.00623 0.00593 2.03428 R11 2.45131 0.03177 -0.00553 0.05290 0.04737 2.49868 R12 2.01459 0.00479 0.00022 0.00909 0.00931 2.02390 R13 1.89235 0.06949 0.04527 0.25091 0.29618 2.18853 R14 2.02619 0.00109 -0.00025 0.00299 0.00273 2.02892 R15 2.02832 0.00071 -0.00026 0.00234 0.00208 2.03041 A1 1.84393 -0.00016 0.00113 -0.00094 0.00021 1.84414 A2 1.86808 0.00283 0.00079 0.01527 0.01606 1.88414 A3 1.87565 0.00222 0.00068 0.01142 0.01215 1.88780 A4 1.93672 0.00106 -0.00071 0.00107 0.00015 1.93687 A5 1.95658 -0.00137 -0.00041 -0.01422 -0.01472 1.94186 A6 1.97466 -0.00402 -0.00122 -0.00991 -0.01123 1.96343 A7 1.89465 0.00288 -0.00004 0.01193 0.01176 1.90641 A8 1.85359 0.00717 0.00032 0.03433 0.03457 1.88815 A9 2.02921 -0.00622 -0.00059 -0.01647 -0.01696 2.01225 A10 1.87258 -0.00279 -0.00005 -0.01324 -0.01365 1.85894 A11 1.90088 0.00089 -0.00001 -0.00299 -0.00296 1.89792 A12 1.90682 -0.00171 0.00040 -0.01317 -0.01263 1.89419 A13 1.99490 -0.00026 0.00001 0.00043 0.00044 1.99534 A14 2.19940 0.00365 -0.00002 0.01206 0.01205 2.21145 A15 2.08887 -0.00339 0.00001 -0.01249 -0.01248 2.07639 A16 2.04962 -0.00717 0.00183 -0.03100 -0.02918 2.02044 A17 2.15348 0.00728 -0.00123 0.02629 0.02505 2.17853 A18 2.07993 -0.00010 -0.00059 0.00480 0.00420 2.08413 A19 2.24248 -0.01656 -0.00109 -0.06482 -0.06591 2.17657 A20 2.06958 0.00907 0.00034 0.03641 0.03675 2.10633 A21 1.97110 0.00749 0.00075 0.02842 0.02917 2.00027 A22 2.10897 0.00330 -0.00085 0.01597 0.01511 2.12408 A23 2.11598 0.00156 -0.00079 0.00845 0.00765 2.12363 A24 2.05824 -0.00485 0.00165 -0.02441 -0.02277 2.03547 D1 1.13589 -0.00087 -0.00036 -0.00237 -0.00285 1.13304 D2 -3.13860 0.00092 -0.00027 0.00540 0.00524 -3.13336 D3 -1.01356 0.00013 0.00010 0.00386 0.00392 -1.00965 D4 3.13961 0.00109 0.00107 0.00567 0.00664 -3.13694 D5 -1.13489 0.00287 0.00115 0.01344 0.01474 -1.12015 D6 0.99015 0.00208 0.00153 0.01191 0.01341 1.00356 D7 -0.92682 -0.00311 -0.00100 -0.02062 -0.02172 -0.94854 D8 1.08187 -0.00133 -0.00092 -0.01285 -0.01362 1.06825 D9 -3.07628 -0.00212 -0.00054 -0.01439 -0.01495 -3.09122 D10 -0.98756 -0.00055 0.00058 -0.00747 -0.00693 -0.99450 D11 2.17339 -0.00093 0.00045 -0.01261 -0.01216 2.16123 D12 -3.00619 -0.00096 -0.00097 -0.00547 -0.00637 -3.01256 D13 0.15476 -0.00134 -0.00111 -0.01060 -0.01159 0.14316 D14 1.07074 0.00203 0.00129 0.01301 0.01421 1.08495 D15 -2.05149 0.00165 0.00115 0.00788 0.00898 -2.04251 D16 -3.12478 -0.00127 -0.00035 -0.00687 -0.00723 -3.13200 D17 0.01407 -0.00125 -0.00031 -0.00696 -0.00728 0.00680 D18 1.01219 -0.00129 0.00013 -0.00835 -0.00822 1.00398 D19 -2.13214 -0.00127 0.00017 -0.00844 -0.00827 -2.14041 D20 -1.02813 0.00252 -0.00003 0.01660 0.01658 -1.01154 D21 2.11072 0.00253 0.00001 0.01652 0.01653 2.12726 D22 0.00996 -0.00030 -0.00015 -0.00231 -0.00246 0.00750 D23 -3.13894 0.00000 -0.00003 0.00022 0.00018 -3.13875 D24 -3.13451 -0.00028 -0.00011 -0.00238 -0.00249 -3.13700 D25 -0.00022 0.00001 0.00001 0.00015 0.00015 -0.00007 D26 3.11525 0.00103 0.00020 0.01610 0.01633 3.13159 D27 -0.02521 0.00062 0.00036 0.00914 0.00954 -0.01567 D28 -0.00666 0.00071 0.00004 0.01126 0.01126 0.00460 D29 3.13606 0.00031 0.00020 0.00430 0.00447 3.14053 Item Value Threshold Converged? Maximum Force 0.069492 0.000450 NO RMS Force 0.011198 0.000300 NO Maximum Displacement 0.358678 0.001800 NO RMS Displacement 0.072258 0.001200 NO Predicted change in Energy=-2.939720D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.718744 -0.143867 0.046289 2 1 0 0.453784 -0.496515 0.824803 3 1 0 0.608186 -0.933833 -0.684915 4 6 0 -0.207223 1.038845 -0.277499 5 1 0 -0.070088 1.816090 0.470176 6 1 0 0.106708 1.465639 -1.228613 7 6 0 -1.679702 0.702101 -0.364254 8 1 0 -2.312219 1.538875 -0.600625 9 6 0 2.156959 0.272753 0.185698 10 1 0 2.368085 0.966639 0.981178 11 6 0 -2.228262 -0.481339 -0.184961 12 1 0 -1.687721 -1.373737 0.056876 13 1 0 -3.373887 -0.622160 -0.279594 14 6 0 3.141177 -0.138056 -0.595886 15 1 0 4.150833 0.199366 -0.456284 16 1 0 2.971735 -0.830540 -1.399743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 0.894789 0.000000 3 H 1.082094 1.579346 0.000000 4 C 1.536574 2.002331 2.173093 0.000000 5 H 2.154848 2.397570 3.058818 1.087168 0.000000 6 H 2.142539 2.861298 2.510887 1.088726 1.743548 7 C 2.576189 2.720716 2.830818 1.512983 2.127934 8 H 3.526592 3.718256 3.827552 2.187567 2.500122 9 C 1.503819 1.975104 2.147677 2.528004 2.724437 10 H 2.197172 2.414502 3.079757 2.867349 2.631991 11 C 2.975266 2.865873 2.915500 2.530636 3.219487 12 H 2.702547 2.438293 2.452540 2.850304 3.600354 13 H 4.133351 3.985793 4.014763 3.575850 4.174003 14 C 2.506114 3.060871 2.656545 3.563460 3.907353 15 H 3.485631 3.974117 3.726494 4.441772 4.613925 16 H 2.763784 3.376427 2.471440 3.854842 4.444540 6 7 8 9 10 6 H 0.000000 7 C 2.126351 0.000000 8 H 2.500188 1.075240 0.000000 9 C 2.761663 3.899584 4.711149 0.000000 10 H 3.200938 4.273727 4.973408 1.076494 0.000000 11 C 3.214345 1.316660 2.064240 4.464998 4.958117 12 H 3.596458 2.118140 3.050510 4.184386 4.772971 13 H 4.168223 2.151998 2.429048 5.622066 6.089669 14 C 3.490012 4.899020 5.705405 1.322242 2.074887 15 H 4.307538 5.852892 6.601981 2.095962 2.415201 16 H 3.675609 5.005706 5.845758 2.096364 3.043523 11 12 13 14 15 11 C 0.000000 12 H 1.071002 0.000000 13 H 1.158120 1.876496 0.000000 14 C 5.396071 5.027053 6.540677 0.000000 15 H 6.421045 6.068500 7.571494 1.073660 0.000000 16 H 5.351412 4.911958 6.447098 1.074444 1.827865 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 0.407600 -0.328056 0.262847 2 1 0 0.147314 -0.665746 1.049526 3 1 0 0.319183 -1.139863 -0.447140 4 6 0 -0.544431 0.823219 -0.096686 5 1 0 -0.429224 1.623387 0.630220 6 1 0 -0.236113 1.231509 -1.057708 7 6 0 -2.008133 0.449466 -0.180371 8 1 0 -2.659062 1.264337 -0.441935 9 6 0 1.834914 0.126130 0.396861 10 1 0 2.025828 0.846036 1.174117 11 6 0 -2.529495 -0.741368 0.028646 12 1 0 -1.969230 -1.613859 0.296801 13 1 0 -3.671018 -0.911794 -0.066871 14 6 0 2.832260 -0.282187 -0.369234 15 1 0 3.833004 0.082704 -0.234653 16 1 0 2.683025 -0.999930 -1.154731 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7207184 1.5345529 1.4401214 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 215.8530835127 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) = -231.649754300 A.U. after 12 cycles Convg = 0.9086D-08 -V/T = 2.0005 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.062918122 0.080953733 -0.189007410 2 1 -0.071807441 -0.093259126 0.210749705 3 1 0.002915615 0.003621678 -0.008223673 4 6 0.003257323 0.004394409 -0.010171887 5 1 -0.000129235 0.000048143 0.000505582 6 1 -0.001506211 0.001324001 0.001504475 7 6 0.000580815 -0.003062383 0.001212612 8 1 -0.000554324 0.000355733 -0.000186238 9 6 0.010016330 0.000652714 -0.012009921 10 1 -0.000434140 0.000181574 0.000644873 11 6 -0.050385357 -0.004704946 -0.003920737 12 1 0.002150848 0.000413368 -0.000089718 13 1 0.048404840 0.006527468 0.003841357 14 6 -0.005541717 0.002736220 0.005502188 15 1 -0.000030084 -0.000645867 -0.000042688 16 1 0.000144617 0.000463280 -0.000308521 ------------------------------------------------------------------- Cartesian Forces: Max 0.210749705 RMS 0.047880515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.241381143 RMS 0.029938642 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 5 7 6 Trust test=-1.03D+00 RLast= 5.82D-01 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00230 0.00230 0.00230 0.00468 0.00592 Eigenvalues --- 0.00636 0.01684 0.03194 0.03194 0.03754 Eigenvalues --- 0.03936 0.05308 0.05384 0.09364 0.09663 Eigenvalues --- 0.12867 0.13053 0.14705 0.15953 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.19159 0.20542 Eigenvalues --- 0.21859 0.21953 0.21997 0.22086 0.30874 Eigenvalues --- 0.31038 0.35067 0.35205 0.35479 0.36350 Eigenvalues --- 0.36378 0.36649 0.36802 0.36856 0.52274 Eigenvalues --- 0.62563 0.635421000.000001000.000001000.00000 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=-2.50470976D-02. Quartic linear search produced a step of -0.65284. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.795 Iteration 1 RMS(Cart)= 0.03433930 RMS(Int)= 0.02633686 Iteration 2 RMS(Cart)= 0.02351888 RMS(Int)= 0.00208306 Iteration 3 RMS(Cart)= 0.00201106 RMS(Int)= 0.00008009 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00008009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.69091 0.24138 0.31200 0.10519 0.41719 2.10810 R2 2.04486 0.00262 -0.00740 0.01431 0.00691 2.05177 R3 2.90370 0.00452 -0.03788 0.08331 0.04543 2.94914 R4 2.84181 0.00434 -0.02594 0.04658 0.02065 2.86245 R5 2.05445 0.00037 -0.00328 0.00579 0.00251 2.05696 R6 2.05739 -0.00123 -0.00217 0.00237 0.00021 2.05760 R7 2.85912 -0.00014 0.00076 -0.00153 -0.00077 2.85835 R8 2.03191 0.00064 -0.00122 0.00274 0.00152 2.03343 R9 2.48813 -0.00210 -0.01070 0.01625 0.00555 2.49368 R10 2.03428 0.00051 -0.00387 0.00654 0.00267 2.03695 R11 2.49868 -0.00788 -0.03092 0.04772 0.01680 2.51548 R12 2.02390 0.00072 -0.00608 0.01093 0.00485 2.02875 R13 2.18853 -0.04899 -0.19336 0.17691 -0.01645 2.17208 R14 2.02892 -0.00024 -0.00178 0.00248 0.00070 2.02962 R15 2.03041 -0.00009 -0.00136 0.00191 0.00055 2.03096 A1 1.84414 0.00251 -0.00014 0.01221 0.01221 1.85635 A2 1.88414 0.00209 -0.01049 0.02874 0.01831 1.90246 A3 1.88780 0.00294 -0.00793 0.02601 0.01815 1.90595 A4 1.93687 -0.00142 -0.00010 -0.01027 -0.01071 1.92616 A5 1.94186 -0.00051 0.00961 -0.02867 -0.01941 1.92245 A6 1.96343 -0.00489 0.00733 -0.02251 -0.01542 1.94801 A7 1.90641 0.00031 -0.00768 0.01335 0.00567 1.91208 A8 1.88815 0.00280 -0.02257 0.04907 0.02654 1.91469 A9 2.01225 -0.00310 0.01107 -0.02293 -0.01189 2.00036 A10 1.85894 -0.00082 0.00891 -0.01850 -0.00952 1.84941 A11 1.89792 0.00073 0.00193 -0.00626 -0.00436 1.89356 A12 1.89419 0.00023 0.00825 -0.01485 -0.00663 1.88756 A13 1.99534 0.00064 -0.00028 0.00143 0.00115 1.99649 A14 2.21145 -0.00081 -0.00786 0.01300 0.00514 2.21659 A15 2.07639 0.00018 0.00815 -0.01444 -0.00629 2.07011 A16 2.02044 -0.00118 0.01905 -0.03404 -0.01500 2.00544 A17 2.17853 0.00118 -0.01636 0.02855 0.01219 2.19072 A18 2.08413 0.00000 -0.00274 0.00565 0.00289 2.08702 A19 2.17657 -0.00234 0.04303 -0.08365 -0.04062 2.13596 A20 2.10633 0.00052 -0.02399 0.04490 0.02091 2.12724 A21 2.00027 0.00182 -0.01904 0.03876 0.01972 2.01999 A22 2.12408 0.00037 -0.00986 0.01787 0.00800 2.13208 A23 2.12363 0.00005 -0.00499 0.00852 0.00352 2.12714 A24 2.03547 -0.00041 0.01487 -0.02647 -0.01161 2.02386 D1 1.13304 -0.00099 0.00186 -0.00698 -0.00508 1.12796 D2 -3.13336 -0.00028 -0.00342 0.00487 0.00142 -3.13194 D3 -1.00965 0.00004 -0.00256 0.00727 0.00473 -1.00492 D4 -3.13694 0.00246 -0.00434 0.01872 0.01432 -3.12261 D5 -1.12015 0.00318 -0.00962 0.03057 0.02083 -1.09932 D6 1.00356 0.00349 -0.00876 0.03297 0.02414 1.02770 D7 -0.94854 -0.00306 0.01418 -0.04448 -0.03021 -0.97874 D8 1.06825 -0.00235 0.00889 -0.03264 -0.02370 1.04455 D9 -3.09122 -0.00203 0.00976 -0.03023 -0.02039 -3.11162 D10 -0.99450 0.00127 0.00452 -0.00632 -0.00182 -0.99632 D11 2.16123 0.00093 0.00794 -0.01953 -0.01161 2.14962 D12 -3.01256 -0.00321 0.00416 -0.02058 -0.01630 -3.02886 D13 0.14316 -0.00354 0.00757 -0.03379 -0.02609 0.11707 D14 1.08495 0.00283 -0.00928 0.03277 0.02339 1.10834 D15 -2.04251 0.00250 -0.00586 0.01956 0.01360 -2.02891 D16 -3.13200 -0.00098 0.00472 -0.01250 -0.00777 -3.13977 D17 0.00680 -0.00092 0.00475 -0.01238 -0.00761 -0.00081 D18 1.00398 0.00026 0.00536 -0.00882 -0.00347 1.00051 D19 -2.14041 0.00032 0.00540 -0.00870 -0.00331 -2.14372 D20 -1.01154 0.00072 -0.01083 0.02435 0.01352 -0.99803 D21 2.12726 0.00078 -0.01079 0.02448 0.01368 2.14093 D22 0.00750 -0.00023 0.00160 -0.00502 -0.00342 0.00408 D23 -3.13875 0.00000 -0.00012 0.00030 0.00018 -3.13857 D24 -3.13700 -0.00016 0.00162 -0.00487 -0.00324 -3.14024 D25 -0.00007 0.00007 -0.00010 0.00045 0.00036 0.00029 D26 3.13159 0.00057 -0.01066 0.04050 0.02984 -3.12176 D27 -0.01567 0.00062 -0.00623 0.02539 0.01918 0.00350 D28 0.00460 0.00023 -0.00735 0.02712 0.01976 0.02437 D29 3.14053 0.00028 -0.00292 0.01202 0.00910 -3.13356 Item Value Threshold Converged? Maximum Force 0.241381 0.000450 NO RMS Force 0.029939 0.000300 NO Maximum Displacement 0.377006 0.001800 NO RMS Displacement 0.057893 0.001200 NO Predicted change in Energy=-2.859846D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717101 -0.152182 0.056321 2 1 0 0.388804 -0.599054 1.024306 3 1 0 0.614559 -0.932821 -0.691304 4 6 0 -0.211467 1.054126 -0.287343 5 1 0 -0.084138 1.836109 0.459061 6 1 0 0.093087 1.493222 -1.236029 7 6 0 -1.681990 0.711541 -0.377227 8 1 0 -2.318724 1.545443 -0.616069 9 6 0 2.166191 0.273955 0.170335 10 1 0 2.373506 0.969041 0.967679 11 6 0 -2.233630 -0.473851 -0.198681 12 1 0 -1.656306 -1.346217 0.042625 13 1 0 -3.367775 -0.635863 -0.291553 14 6 0 3.156638 -0.133648 -0.620100 15 1 0 4.170864 0.190377 -0.479054 16 1 0 2.990391 -0.819915 -1.430322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.115557 0.000000 3 H 1.085751 1.762295 0.000000 4 C 1.560616 2.194026 2.189397 0.000000 5 H 2.181166 2.544247 3.078715 1.088498 0.000000 6 H 2.183327 3.094218 2.540540 1.088836 1.738479 7 C 2.586430 2.823145 2.841955 1.512574 2.125362 8 H 3.542637 3.823664 3.840781 2.188604 2.496752 9 C 1.514745 2.156505 2.146227 2.543893 2.754572 10 H 2.198043 2.530053 3.076231 2.874788 2.655280 11 C 2.979146 2.896297 2.926690 2.536083 3.223175 12 H 2.656872 2.388394 2.422060 2.821007 3.573839 13 H 4.128095 3.980543 4.013348 3.580273 4.178078 14 C 2.531646 3.252934 2.665692 3.586874 3.942989 15 H 3.511759 4.145753 3.735496 4.470754 4.657631 16 H 2.797109 3.583606 2.490677 3.882051 4.480731 6 7 8 9 10 6 H 0.000000 7 C 2.121194 0.000000 8 H 2.490765 1.076042 0.000000 9 C 2.786078 3.911496 4.727534 0.000000 10 H 3.214250 4.280435 4.985732 1.077906 0.000000 11 C 3.218553 1.319599 2.063734 4.478148 4.966692 12 H 3.571799 2.100310 3.038810 4.153643 4.738726 13 H 4.171642 2.159793 2.442112 5.627245 6.092920 14 C 3.522985 4.917891 5.727037 1.331133 2.085729 15 H 4.347261 5.876894 6.630968 2.108887 2.435129 16 H 3.712509 5.028470 5.868955 2.106646 3.054721 11 12 13 14 15 11 C 0.000000 12 H 1.073571 0.000000 13 H 1.149416 1.882924 0.000000 14 C 5.417410 5.007391 6.551956 0.000000 15 H 6.444948 6.048899 7.586099 1.074030 0.000000 16 H 5.378391 4.902893 6.461960 1.074737 1.821845 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 0.405194 -0.344709 0.273138 2 1 0 0.082186 -0.796140 1.240787 3 1 0 0.327601 -1.130598 -0.471987 4 6 0 -0.551788 0.836000 -0.081312 5 1 0 -0.449443 1.623866 0.662745 6 1 0 -0.252440 1.279123 -1.029783 7 6 0 -2.012412 0.455386 -0.179243 8 1 0 -2.668782 1.271719 -0.425508 9 6 0 1.842090 0.118972 0.394724 10 1 0 2.026292 0.822222 1.190582 11 6 0 -2.534581 -0.743098 0.000525 12 1 0 -1.936629 -1.599400 0.249028 13 1 0 -3.663563 -0.934566 -0.098962 14 6 0 2.847803 -0.266079 -0.387704 15 1 0 3.852433 0.084451 -0.241463 16 1 0 2.704511 -0.959507 -1.196211 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3867269 1.5214062 1.4293000 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8455116755 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) = -231.686050689 A.U. after 12 cycles Convg = 0.4149D-08 -V/T = 2.0029 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005380085 -0.003867061 0.011676141 2 1 0.005570329 0.009754306 -0.015076838 3 1 -0.000001928 0.003155361 -0.001067018 4 6 0.003369340 -0.005466389 0.000465956 5 1 0.000615362 -0.001808616 0.000604984 6 1 0.001894619 -0.002706385 0.001223831 7 6 -0.006321983 -0.003704191 0.000729563 8 1 0.000114554 0.000744380 -0.000206065 9 6 0.010920320 -0.004042423 -0.009011281 10 1 0.000900346 -0.000789875 -0.000599833 11 6 -0.037719943 -0.003977680 -0.003280298 12 1 -0.002214429 -0.000191707 -0.000317486 13 1 0.045238613 0.007718504 0.003447744 14 6 -0.014778931 0.003837485 0.010532120 15 1 -0.001345132 0.001543535 0.000365670 16 1 -0.000861051 -0.000199246 0.000512809 ------------------------------------------------------------------- Cartesian Forces: Max 0.045238613 RMS 0.009997879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046004075 RMS 0.006835272 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 5 7 6 8 Trust test= 2.07D-01 RLast= 3.93D-01 DXMaxT set to 1.50D-01 Maximum step size ( 0.150) exceeded in linear search. -- Step size scaled by 0.954 Quartic linear search produced a step of -0.38168. Iteration 1 RMS(Cart)= 0.02352704 RMS(Int)= 0.00027701 Iteration 2 RMS(Cart)= 0.00034020 RMS(Int)= 0.00007612 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10810 -0.01863 0.02318 0.00000 0.02318 2.13128 R2 2.05177 -0.00153 -0.00696 0.00000 -0.00696 2.04481 R3 2.94914 -0.01081 -0.03949 0.00000 -0.03949 2.90965 R4 2.86245 -0.00471 -0.02304 0.00000 -0.02304 2.83941 R5 2.05696 -0.00081 -0.00288 0.00000 -0.00288 2.05409 R6 2.05760 -0.00163 -0.00135 0.00000 -0.00135 2.05626 R7 2.85835 0.00072 0.00074 0.00000 0.00074 2.85909 R8 2.03343 0.00055 -0.00129 0.00000 -0.00129 2.03213 R9 2.49368 -0.00543 -0.00838 0.00000 -0.00838 2.48530 R10 2.03695 -0.00078 -0.00328 0.00000 -0.00328 2.03366 R11 2.51548 -0.02100 -0.02449 0.00000 -0.02449 2.49098 R12 2.02875 -0.00111 -0.00541 0.00000 -0.00541 2.02335 R13 2.17208 -0.04600 -0.10677 0.00000 -0.10677 2.06531 R14 2.02962 -0.00076 -0.00131 0.00000 -0.00131 2.02831 R15 2.03096 -0.00013 -0.00101 0.00000 -0.00101 2.02995 A1 1.85635 0.00158 -0.00474 0.00000 -0.00482 1.85153 A2 1.90246 -0.00042 -0.01312 0.00000 -0.01315 1.88931 A3 1.90595 0.00019 -0.01156 0.00000 -0.01165 1.89431 A4 1.92616 -0.00111 0.00403 0.00000 0.00436 1.93051 A5 1.92245 0.00080 0.01303 0.00000 0.01325 1.93570 A6 1.94801 -0.00091 0.01017 0.00000 0.01036 1.95837 A7 1.91208 -0.00169 -0.00665 0.00000 -0.00655 1.90554 A8 1.91469 -0.00318 -0.02332 0.00000 -0.02327 1.89142 A9 2.00036 0.00280 0.01101 0.00000 0.01096 2.01132 A10 1.84941 0.00142 0.00884 0.00000 0.00908 1.85849 A11 1.89356 -0.00040 0.00279 0.00000 0.00278 1.89634 A12 1.88756 0.00102 0.00735 0.00000 0.00726 1.89482 A13 1.99649 -0.00018 -0.00060 0.00000 -0.00060 1.99589 A14 2.21659 -0.00074 -0.00656 0.00000 -0.00656 2.21003 A15 2.07011 0.00093 0.00716 0.00000 0.00716 2.07727 A16 2.00544 0.00278 0.01686 0.00000 0.01687 2.02231 A17 2.19072 -0.00349 -0.01421 0.00000 -0.01421 2.17651 A18 2.08702 0.00071 -0.00271 0.00000 -0.00270 2.08432 A19 2.13596 0.00356 0.04066 0.00000 0.04066 2.17662 A20 2.12724 -0.00316 -0.02201 0.00000 -0.02201 2.10523 A21 2.01999 -0.00040 -0.01866 0.00000 -0.01866 2.00133 A22 2.13208 -0.00140 -0.00882 0.00000 -0.00881 2.12327 A23 2.12714 -0.00027 -0.00426 0.00000 -0.00425 2.12289 A24 2.02386 0.00168 0.01312 0.00000 0.01313 2.03699 D1 1.12796 -0.00013 0.00303 0.00000 0.00311 1.13107 D2 -3.13194 -0.00120 -0.00254 0.00000 -0.00262 -3.13456 D3 -1.00492 -0.00031 -0.00330 0.00000 -0.00327 -1.00819 D4 -3.12261 0.00089 -0.00800 0.00000 -0.00791 -3.13052 D5 -1.09932 -0.00017 -0.01358 0.00000 -0.01364 -1.11296 D6 1.02770 0.00072 -0.01433 0.00000 -0.01429 1.01341 D7 -0.97874 0.00049 0.01982 0.00000 0.01985 -0.95889 D8 1.04455 -0.00057 0.01424 0.00000 0.01412 1.05867 D9 -3.11162 0.00032 0.01349 0.00000 0.01347 -3.09815 D10 -0.99632 0.00101 0.00334 0.00000 0.00339 -0.99293 D11 2.14962 0.00123 0.00907 0.00000 0.00908 2.15870 D12 -3.02886 -0.00146 0.00865 0.00000 0.00854 -3.02032 D13 0.11707 -0.00124 0.01438 0.00000 0.01423 0.13130 D14 1.10834 0.00003 -0.01435 0.00000 -0.01423 1.09411 D15 -2.02891 0.00024 -0.00862 0.00000 -0.00853 -2.03744 D16 -3.13977 0.00029 0.00572 0.00000 0.00572 -3.13405 D17 -0.00081 0.00026 0.00568 0.00000 0.00568 0.00486 D18 1.00051 0.00085 0.00446 0.00000 0.00446 1.00497 D19 -2.14372 0.00081 0.00442 0.00000 0.00442 -2.13930 D20 -0.99803 -0.00114 -0.01149 0.00000 -0.01149 -1.00951 D21 2.14093 -0.00118 -0.01153 0.00000 -0.01153 2.12940 D22 0.00408 -0.00007 0.00224 0.00000 0.00224 0.00633 D23 -3.13857 0.00002 -0.00014 0.00000 -0.00014 -3.13871 D24 -3.14024 -0.00011 0.00219 0.00000 0.00219 -3.13805 D25 0.00029 -0.00002 -0.00019 0.00000 -0.00019 0.00009 D26 -3.12176 -0.00113 -0.01762 0.00000 -0.01765 -3.13941 D27 0.00350 -0.00039 -0.01096 0.00000 -0.01099 -0.00748 D28 0.02437 -0.00091 -0.01184 0.00000 -0.01181 0.01255 D29 -3.13356 -0.00018 -0.00518 0.00000 -0.00515 -3.13871 Item Value Threshold Converged? Maximum Force 0.046004 0.000450 NO RMS Force 0.006835 0.000300 NO Maximum Displacement 0.118469 0.001800 NO RMS Displacement 0.023560 0.001200 NO Predicted change in Energy=-2.581740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720528 -0.141736 0.040275 2 1 0 0.387629 -0.589838 1.020258 3 1 0 0.613472 -0.924545 -0.699060 4 6 0 -0.205955 1.043602 -0.287359 5 1 0 -0.071745 1.819483 0.461983 6 1 0 0.109067 1.473006 -1.236246 7 6 0 -1.678159 0.706323 -0.376366 8 1 0 -2.311239 1.542762 -0.612954 9 6 0 2.156893 0.279459 0.171085 10 1 0 2.372675 0.971722 0.966289 11 6 0 -2.224177 -0.476844 -0.198485 12 1 0 -1.682377 -1.368382 0.042419 13 1 0 -3.305083 -0.610465 -0.289337 14 6 0 3.133357 -0.129215 -0.614459 15 1 0 4.144645 0.202328 -0.475070 16 1 0 2.957579 -0.817396 -1.420328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.127823 0.000000 3 H 1.082066 1.766094 0.000000 4 C 1.539720 2.174932 2.171304 0.000000 5 H 2.156829 2.515457 3.057324 1.086976 0.000000 6 H 2.147273 3.069973 2.508235 1.088124 1.742619 7 C 2.578079 2.810351 2.831154 1.512966 2.126622 8 H 3.529285 3.807788 3.827395 2.188012 2.499479 9 C 1.502551 2.146407 2.142178 2.525299 2.724541 10 H 2.197016 2.526220 3.076363 2.868123 2.635947 11 C 2.973313 2.884377 2.916035 2.528414 3.215945 12 H 2.697891 2.418104 2.453101 2.847146 3.596200 13 H 4.066190 3.918111 3.952416 3.512911 4.113831 14 C 2.500116 3.228544 2.643772 3.554363 3.902414 15 H 3.479732 4.120522 3.713381 4.435166 4.612071 16 H 2.755771 3.551462 2.454903 3.841208 4.435429 6 7 8 9 10 6 H 0.000000 7 C 2.126352 0.000000 8 H 2.500248 1.075357 0.000000 9 C 2.756579 3.897376 4.709018 0.000000 10 H 3.197869 4.275794 4.975857 1.076168 0.000000 11 C 3.212926 1.315166 2.063534 4.461205 4.958436 12 H 3.594126 2.116554 3.049547 4.179943 4.772114 13 H 4.110221 2.094848 2.393500 5.553120 6.026347 14 C 3.478514 4.889325 5.695537 1.318172 2.071102 15 H 4.298825 5.845408 6.595014 2.091560 2.410261 16 H 3.659760 4.990155 5.829463 2.092077 3.039571 11 12 13 14 15 11 C 0.000000 12 H 1.070710 0.000000 13 H 1.092917 1.821449 0.000000 14 C 5.384891 5.015807 6.464583 0.000000 15 H 6.410902 6.057153 7.496238 1.073337 0.000000 16 H 5.334742 4.896162 6.367331 1.074205 1.828243 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 0.408922 -0.334002 0.259553 2 1 0 0.080785 -0.780656 1.241800 3 1 0 0.324409 -1.125890 -0.473002 4 6 0 -0.542904 0.826369 -0.084401 5 1 0 -0.431143 1.612056 0.658379 6 1 0 -0.232387 1.254203 -1.035480 7 6 0 -2.006332 0.454104 -0.178547 8 1 0 -2.657270 1.273356 -0.426534 9 6 0 1.834326 0.121706 0.394511 10 1 0 2.029310 0.826123 1.184395 11 6 0 -2.525756 -0.739759 0.007335 12 1 0 -1.964817 -1.616179 0.259639 13 1 0 -3.602717 -0.899340 -0.088357 14 6 0 2.824604 -0.271368 -0.381645 15 1 0 3.827085 0.084900 -0.239667 16 1 0 2.669581 -0.970873 -1.182006 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5435158 1.5390360 1.4458845 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 215.1213226761 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) = -231.689374088 A.U. after 10 cycles Convg = 0.7172D-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 -0.011610517 -0.013950138 0.027371877 2 1 0.007193211 0.010327617 -0.020562573 3 1 0.000987692 0.001294715 -0.002953808 4 6 0.001477972 0.001099511 -0.003373331 5 1 0.000046186 0.000163318 0.000280278 6 1 -0.000299159 0.000312889 0.000743670 7 6 0.003467215 -0.001392760 0.000942596 8 1 -0.000609509 0.000397981 -0.000240386 9 6 0.004411795 0.000611808 -0.003775516 10 1 -0.000555481 0.000192561 0.000592738 11 6 -0.019202809 -0.002527636 -0.001317176 12 1 0.003463637 0.000842660 0.000009795 13 1 0.012796854 0.002145346 0.000953124 14 6 -0.002131259 0.000642785 0.002288495 15 1 0.000028657 -0.000052885 -0.000675505 16 1 0.000535515 -0.000107772 -0.000284278 ------------------------------------------------------------------- Cartesian Forces: Max 0.027371877 RMS 0.006932648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.024093692 RMS 0.003458476 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 5 7 6 8 9 Eigenvalues --- 0.00230 0.00230 0.00233 0.00468 0.00592 Eigenvalues --- 0.00637 0.01685 0.03193 0.03194 0.03722 Eigenvalues --- 0.03835 0.05300 0.05337 0.09314 0.09805 Eigenvalues --- 0.12826 0.13073 0.14652 0.15966 0.16000 Eigenvalues --- 0.16000 0.16000 0.16058 0.19583 0.21630 Eigenvalues --- 0.21955 0.21989 0.22067 0.29704 0.30660 Eigenvalues --- 0.31075 0.35073 0.35232 0.35471 0.36341 Eigenvalues --- 0.36379 0.36649 0.36806 0.36874 0.57719 Eigenvalues --- 0.62778 0.793261000.000001000.000001000.00000 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=-2.67789210D-03. Quartic linear search produced a step of 0.04507. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.854 Iteration 1 RMS(Cart)= 0.01869025 RMS(Int)= 0.00045031 Iteration 2 RMS(Cart)= 0.00058217 RMS(Int)= 0.00020451 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00020451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13128 -0.02409 0.00104 -0.04049 -0.03944 2.09184 R2 2.04481 0.00098 -0.00031 0.00511 0.00479 2.04960 R3 2.90965 0.00054 -0.00178 0.01714 0.01536 2.92501 R4 2.83941 0.00239 -0.00104 0.01418 0.01314 2.85255 R5 2.05409 0.00032 -0.00013 0.00173 0.00160 2.05569 R6 2.05626 -0.00061 -0.00006 -0.00135 -0.00141 2.05484 R7 2.85909 0.00018 0.00003 0.00018 0.00021 2.85930 R8 2.03213 0.00072 -0.00006 0.00226 0.00220 2.03433 R9 2.48530 0.00076 -0.00038 0.00323 0.00285 2.48815 R10 2.03366 0.00045 -0.00015 0.00209 0.00194 2.03561 R11 2.49098 -0.00210 -0.00110 -0.00360 -0.00470 2.48629 R12 2.02335 0.00105 -0.00024 0.00445 0.00421 2.02756 R13 2.06531 -0.01300 -0.00481 -0.03976 -0.04457 2.02075 R14 2.02831 -0.00008 -0.00006 0.00012 0.00006 2.02838 R15 2.02995 0.00019 -0.00005 0.00067 0.00063 2.03058 A1 1.85153 0.00094 -0.00022 0.02712 0.02715 1.87868 A2 1.88931 0.00078 -0.00059 0.01911 0.01867 1.90798 A3 1.89431 0.00102 -0.00052 0.01984 0.01951 1.91381 A4 1.93051 -0.00033 0.00020 -0.01864 -0.01926 1.91126 A5 1.93570 -0.00001 0.00060 -0.02268 -0.02291 1.91279 A6 1.95837 -0.00216 0.00047 -0.01998 -0.02003 1.93833 A7 1.90554 -0.00006 -0.00030 -0.00123 -0.00157 1.90397 A8 1.89142 0.00061 -0.00105 0.01609 0.01504 1.90646 A9 2.01132 -0.00055 0.00049 -0.00685 -0.00638 2.00494 A10 1.85849 -0.00022 0.00041 -0.00480 -0.00440 1.85408 A11 1.89634 0.00014 0.00013 -0.00411 -0.00401 1.89233 A12 1.89482 0.00010 0.00033 0.00099 0.00133 1.89614 A13 1.99589 -0.00018 -0.00003 0.00018 0.00015 1.99604 A14 2.21003 0.00085 -0.00030 0.00516 0.00487 2.21490 A15 2.07727 -0.00067 0.00032 -0.00534 -0.00502 2.07225 A16 2.02231 -0.00090 0.00076 -0.00953 -0.00878 2.01353 A17 2.17651 0.00039 -0.00064 0.00606 0.00541 2.18193 A18 2.08432 0.00051 -0.00012 0.00352 0.00340 2.08771 A19 2.17662 -0.00419 0.00183 -0.03736 -0.03553 2.14108 A20 2.10523 0.00150 -0.00099 0.01580 0.01480 2.12003 A21 2.00133 0.00269 -0.00084 0.02158 0.02073 2.02207 A22 2.12327 0.00037 -0.00040 0.00467 0.00382 2.12709 A23 2.12289 0.00041 -0.00019 0.00334 0.00270 2.12559 A24 2.03699 -0.00078 0.00059 -0.00756 -0.00742 2.02957 D1 1.13107 -0.00042 0.00014 -0.00748 -0.00733 1.12373 D2 -3.13456 -0.00039 -0.00012 -0.00507 -0.00517 -3.13973 D3 -1.00819 -0.00017 -0.00015 0.00378 0.00363 -1.00455 D4 -3.13052 0.00098 -0.00036 0.02590 0.02536 -3.10516 D5 -1.11296 0.00101 -0.00061 0.02832 0.02751 -1.08544 D6 1.01341 0.00123 -0.00064 0.03716 0.03632 1.04974 D7 -0.95889 -0.00088 0.00089 -0.03246 -0.03137 -0.99027 D8 1.05867 -0.00085 0.00064 -0.03005 -0.02922 1.02945 D9 -3.09815 -0.00062 0.00061 -0.02120 -0.02041 -3.11856 D10 -0.99293 0.00045 0.00015 0.00555 0.00566 -0.98727 D11 2.15870 0.00045 0.00041 -0.00008 0.00030 2.15900 D12 -3.02032 -0.00129 0.00038 -0.02622 -0.02556 -3.04589 D13 0.13130 -0.00128 0.00064 -0.03185 -0.03093 0.10038 D14 1.09411 0.00076 -0.00064 0.03008 0.02919 1.12330 D15 -2.03744 0.00076 -0.00038 0.02444 0.02383 -2.01362 D16 -3.13405 -0.00029 0.00026 -0.01029 -0.01002 3.13912 D17 0.00486 -0.00031 0.00026 -0.01061 -0.01034 -0.00548 D18 1.00497 0.00007 0.00020 -0.00063 -0.00044 1.00453 D19 -2.13930 0.00005 0.00020 -0.00096 -0.00077 -2.14006 D20 -1.00951 0.00020 -0.00052 0.00670 0.00618 -1.00333 D21 2.12940 0.00019 -0.00052 0.00637 0.00585 2.13526 D22 0.00633 -0.00016 0.00010 -0.00534 -0.00524 0.00109 D23 -3.13871 0.00001 -0.00001 0.00041 0.00040 -3.13831 D24 -3.13805 -0.00017 0.00010 -0.00567 -0.00557 3.13956 D25 0.00009 0.00000 -0.00001 0.00008 0.00007 0.00016 D26 -3.13941 -0.00033 -0.00080 -0.04097 -0.04175 3.10203 D27 -0.00748 0.00000 -0.00050 0.01642 0.01593 0.00844 D28 0.01255 -0.00031 -0.00053 -0.04673 -0.04726 -0.03471 D29 -3.13871 0.00001 -0.00023 0.01067 0.01042 -3.12829 Item Value Threshold Converged? Maximum Force 0.024094 0.000450 NO RMS Force 0.003458 0.000300 NO Maximum Displacement 0.073411 0.001800 NO RMS Displacement 0.018938 0.001200 NO Predicted change in Energy=-1.331501D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712478 -0.160199 0.072067 2 1 0 0.382797 -0.598794 1.033465 3 1 0 0.617643 -0.927264 -0.688840 4 6 0 -0.201128 1.037301 -0.284520 5 1 0 -0.072976 1.817426 0.462703 6 1 0 0.122754 1.465838 -1.229952 7 6 0 -1.674372 0.706705 -0.382820 8 1 0 -2.302362 1.545769 -0.628790 9 6 0 2.155078 0.271165 0.178998 10 1 0 2.371268 0.966245 0.973025 11 6 0 -2.233869 -0.471715 -0.204157 12 1 0 -1.668610 -1.350162 0.040802 13 1 0 -3.290270 -0.608154 -0.298360 14 6 0 3.124543 -0.132750 -0.613477 15 1 0 4.128174 0.234589 -0.513918 16 1 0 2.945959 -0.815736 -1.423581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106951 0.000000 3 H 1.084603 1.769005 0.000000 4 C 1.547849 2.180564 2.166420 0.000000 5 H 2.163454 2.524206 3.055541 1.087824 0.000000 6 H 2.164953 3.074636 2.502929 1.087376 1.739829 7 C 2.579825 2.818180 2.831402 1.513078 2.124401 8 H 3.534231 3.817371 3.827000 2.189120 2.497061 9 C 1.509504 2.151260 2.133795 2.520618 2.726836 10 H 2.198223 2.531208 3.069588 2.864208 2.638042 11 C 2.975618 2.897378 2.928064 2.532908 3.217814 12 H 2.662061 2.399626 2.436836 2.821226 3.571787 13 H 4.044734 3.907079 3.940316 3.500073 4.100443 14 C 2.507744 3.232149 2.630871 3.540808 3.896855 15 H 3.488010 4.137241 3.701936 4.409062 4.594434 16 H 2.766790 3.557237 2.444042 3.825619 4.427819 6 7 8 9 10 6 H 0.000000 7 C 2.126871 0.000000 8 H 2.499795 1.076523 0.000000 9 C 2.746402 3.894871 4.705943 0.000000 10 H 3.187243 4.274679 4.974382 1.077197 0.000000 11 C 3.218701 1.316674 2.062825 4.467833 4.965961 12 H 3.571226 2.100045 3.039147 4.155524 4.749252 13 H 4.100980 2.084973 2.392599 5.536504 6.012334 14 C 3.456336 4.877240 5.680577 1.315686 2.071763 15 H 4.251125 5.823196 6.563854 2.091550 2.415168 16 H 3.635046 4.974783 5.809757 2.091676 3.041290 11 12 13 14 15 11 C 0.000000 12 H 1.072936 0.000000 13 H 1.069333 1.815321 0.000000 14 C 5.384702 4.988435 6.440119 0.000000 15 H 6.408620 6.035052 7.469270 1.073371 0.000000 16 H 5.332538 4.870757 6.340329 1.074537 1.824363 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 0.403836 -0.351118 0.284508 2 1 0 0.080498 -0.796589 1.244899 3 1 0 0.330607 -1.120895 -0.476046 4 6 0 -0.536454 0.823975 -0.077220 5 1 0 -0.430169 1.607590 0.669782 6 1 0 -0.218744 1.259268 -1.021660 7 6 0 -2.000968 0.458311 -0.181586 8 1 0 -2.647675 1.281968 -0.431106 9 6 0 1.835277 0.114564 0.397273 10 1 0 2.031395 0.815294 1.191545 11 6 0 -2.533028 -0.732938 -0.004191 12 1 0 -1.948092 -1.597462 0.244084 13 1 0 -3.585461 -0.894573 -0.102844 14 6 0 2.817531 -0.266853 -0.390589 15 1 0 3.811689 0.124365 -0.287037 16 1 0 2.658791 -0.954612 -1.200786 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4788249 1.5411305 1.4496341 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 215.1701939910 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) = -231.690552153 A.U. after 10 cycles Convg = 0.9579D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003710739 -0.004786924 0.007958393 2 1 0.003931895 0.006412668 -0.011727453 3 1 -0.000436212 0.000254122 0.000493637 4 6 0.000191524 -0.001324945 0.001652975 5 1 0.000078372 -0.000241541 0.000199906 6 1 0.000846757 -0.001380858 0.000413812 7 6 -0.001000784 -0.000207881 -0.000044850 8 1 0.000023916 0.000409228 -0.000073090 9 6 -0.000208677 -0.000101713 0.002976033 10 1 0.000054656 0.000322749 -0.000404537 11 6 0.003852702 -0.000230148 0.000335525 12 1 -0.000103402 0.000118894 -0.000005470 13 1 -0.003056557 0.000167618 -0.000304848 14 6 -0.001019514 0.002876183 -0.003291271 15 1 0.000311732 -0.001300032 0.001207774 16 1 0.000244331 -0.000987419 0.000613465 ------------------------------------------------------------------- Cartesian Forces: Max 0.011727453 RMS 0.002745292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013897256 RMS 0.001848298 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 6 8 9 10 Trust test= 8.85D-01 RLast= 1.49D-01 DXMaxT set to 2.12D-01 Eigenvalues --- 0.00230 0.00232 0.00275 0.00468 0.00592 Eigenvalues --- 0.00637 0.01681 0.03193 0.03195 0.03801 Eigenvalues --- 0.04460 0.05248 0.05285 0.09031 0.09824 Eigenvalues --- 0.12657 0.13106 0.14936 0.15989 0.16000 Eigenvalues --- 0.16000 0.16019 0.16072 0.20323 0.21570 Eigenvalues --- 0.21951 0.21992 0.22078 0.30453 0.31042 Eigenvalues --- 0.32641 0.35073 0.35295 0.35455 0.36335 Eigenvalues --- 0.36396 0.36648 0.36805 0.36863 0.48536 Eigenvalues --- 0.62674 0.768841000.000001000.000001000.00000 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=-2.02676740D-03. Quartic linear search produced a step of 0.01126. Maximum step size ( 0.212) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.02029610 RMS(Int)= 0.00175878 Iteration 2 RMS(Cart)= 0.00140604 RMS(Int)= 0.00115023 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00115023 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09184 -0.01390 -0.00044 -0.01922 -0.01967 2.07217 R2 2.04960 -0.00049 0.00005 0.00064 0.00069 2.05029 R3 2.92501 -0.00307 0.00017 -0.00313 -0.00296 2.92205 R4 2.85255 -0.00028 0.00015 0.00225 0.00240 2.85494 R5 2.05569 -0.00003 0.00002 0.00028 0.00030 2.05599 R6 2.05484 -0.00065 -0.00002 -0.00128 -0.00130 2.05354 R7 2.85930 0.00023 0.00000 0.00036 0.00036 2.85967 R8 2.03433 0.00032 0.00002 0.00095 0.00098 2.03531 R9 2.48815 -0.00034 0.00003 0.00002 0.00005 2.48820 R10 2.03561 -0.00008 0.00002 0.00031 0.00033 2.03593 R11 2.48629 0.00036 -0.00005 -0.00371 -0.00376 2.48252 R12 2.02756 -0.00015 0.00005 0.00083 0.00088 2.02844 R13 2.02075 0.00303 -0.00050 -0.01780 -0.01831 2.00244 R14 2.02838 -0.00004 0.00000 -0.00014 -0.00014 2.02824 R15 2.03058 0.00012 0.00001 0.00023 0.00024 2.03082 A1 1.87868 0.00018 0.00031 0.01023 0.01055 1.88923 A2 1.90798 -0.00061 0.00021 0.00176 0.00199 1.90997 A3 1.91381 0.00003 0.00022 0.00428 0.00451 1.91832 A4 1.91126 0.00014 -0.00022 -0.00511 -0.00539 1.90587 A5 1.91279 0.00058 -0.00026 -0.00361 -0.00394 1.90885 A6 1.93833 -0.00032 -0.00023 -0.00702 -0.00728 1.93105 A7 1.90397 -0.00034 -0.00002 -0.00129 -0.00131 1.90266 A8 1.90646 -0.00173 0.00017 -0.00192 -0.00175 1.90471 A9 2.00494 0.00148 -0.00007 0.00078 0.00071 2.00565 A10 1.85408 0.00059 -0.00005 0.00075 0.00070 1.85478 A11 1.89233 -0.00041 -0.00005 -0.00050 -0.00054 1.89179 A12 1.89614 0.00036 0.00001 0.00220 0.00222 1.89836 A13 1.99604 -0.00025 0.00000 -0.00049 -0.00049 1.99554 A14 2.21490 -0.00005 0.00005 0.00091 0.00097 2.21586 A15 2.07225 0.00029 -0.00006 -0.00042 -0.00047 2.07177 A16 2.01353 0.00070 -0.00010 -0.00030 -0.00040 2.01313 A17 2.18193 -0.00106 0.00006 -0.00105 -0.00100 2.18093 A18 2.08771 0.00036 0.00004 0.00133 0.00136 2.08908 A19 2.14108 0.00040 -0.00040 -0.00771 -0.00811 2.13298 A20 2.12003 -0.00076 0.00017 0.00147 0.00164 2.12167 A21 2.02207 0.00036 0.00023 0.00623 0.00646 2.02853 A22 2.12709 -0.00013 0.00004 0.00290 -0.00250 2.12459 A23 2.12559 0.00017 0.00003 0.00351 -0.00190 2.12369 A24 2.02957 0.00006 -0.00008 0.00144 -0.00415 2.02542 D1 1.12373 0.00005 -0.00008 -0.00276 -0.00284 1.12089 D2 -3.13973 -0.00038 -0.00006 -0.00364 -0.00370 3.13976 D3 -1.00455 -0.00019 0.00004 -0.00168 -0.00164 -1.00619 D4 -3.10516 0.00000 0.00029 0.00768 0.00794 -3.09722 D5 -1.08544 -0.00043 0.00031 0.00680 0.00709 -1.07835 D6 1.04974 -0.00024 0.00041 0.00876 0.00915 1.05889 D7 -0.99027 0.00062 -0.00035 -0.00477 -0.00511 -0.99538 D8 1.02945 0.00019 -0.00033 -0.00565 -0.00596 1.02349 D9 -3.11856 0.00038 -0.00023 -0.00369 -0.00390 -3.12246 D10 -0.98727 0.00045 0.00006 0.00231 0.00237 -0.98489 D11 2.15900 0.00059 0.00000 0.00751 0.00752 2.16652 D12 -3.04589 -0.00014 -0.00029 -0.01054 -0.01081 -3.05669 D13 0.10038 0.00000 -0.00035 -0.00533 -0.00566 0.09472 D14 1.12330 -0.00050 0.00033 0.00281 0.00312 1.12643 D15 -2.01362 -0.00036 0.00027 0.00802 0.00827 -2.00535 D16 3.13912 0.00039 -0.00011 -0.00128 -0.00139 3.13773 D17 -0.00548 0.00040 -0.00012 -0.00105 -0.00117 -0.00665 D18 1.00453 0.00012 0.00000 0.00024 0.00023 1.00477 D19 -2.14006 0.00013 -0.00001 0.00047 0.00046 -2.13961 D20 -1.00333 -0.00056 0.00007 -0.00154 -0.00147 -1.00481 D21 2.13526 -0.00054 0.00007 -0.00132 -0.00125 2.13401 D22 0.00109 0.00002 -0.00006 -0.00145 -0.00151 -0.00042 D23 -3.13831 -0.00008 0.00000 -0.00078 -0.00078 -3.13909 D24 3.13956 0.00003 -0.00006 -0.00122 -0.00128 3.13828 D25 0.00016 -0.00006 0.00000 -0.00055 -0.00055 -0.00039 D26 3.10203 0.00147 -0.00047 0.12230 0.12149 -3.05966 D27 0.00844 -0.00109 0.00018 -0.08044 -0.07992 -0.07148 D28 -0.03471 0.00162 -0.00053 0.12772 0.12685 0.09214 D29 -3.12829 -0.00094 0.00012 -0.07502 -0.07456 3.08033 Item Value Threshold Converged? Maximum Force 0.013897 0.000450 NO RMS Force 0.001848 0.000300 NO Maximum Displacement 0.088719 0.001800 NO RMS Displacement 0.020293 0.001200 NO Predicted change in Energy=-6.663880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711771 -0.157647 0.068358 2 1 0 0.391182 -0.596219 1.020874 3 1 0 0.620098 -0.915592 -0.702531 4 6 0 -0.204676 1.037475 -0.282067 5 1 0 -0.076568 1.814458 0.468663 6 1 0 0.118371 1.469382 -1.225460 7 6 0 -1.677747 0.704563 -0.378076 8 1 0 -2.307778 1.544272 -0.618836 9 6 0 2.152493 0.286560 0.165463 10 1 0 2.368282 0.981462 0.959990 11 6 0 -2.235807 -0.475137 -0.203219 12 1 0 -1.661508 -1.350069 0.035252 13 1 0 -3.282623 -0.612412 -0.293673 14 6 0 3.115941 -0.102479 -0.638408 15 1 0 4.136733 0.187641 -0.477838 16 1 0 2.948944 -0.835996 -1.405847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096544 0.000000 3 H 1.084967 1.767632 0.000000 4 C 1.546282 2.172937 2.161368 0.000000 5 H 2.161231 2.516960 3.051263 1.087984 0.000000 6 H 2.161784 3.063845 2.492647 1.086689 1.739865 7 C 2.579245 2.815947 2.830241 1.513270 2.124289 8 H 3.533616 3.815067 3.824969 2.189360 2.496788 9 C 1.510771 2.147847 2.132327 2.514041 2.719396 10 H 2.199228 2.530159 3.069028 2.857613 2.629178 11 C 2.977040 2.900712 2.932491 2.533714 3.218071 12 H 2.656204 2.398598 2.436969 2.814856 3.565684 13 H 4.036466 3.901940 3.935773 3.492280 4.092632 14 C 2.506510 3.228205 2.625738 3.528876 3.884889 15 H 3.485386 4.109711 3.692470 4.428134 4.614575 16 H 2.763762 3.533923 2.434033 3.836417 4.437614 6 7 8 9 10 6 H 0.000000 7 C 2.128156 0.000000 8 H 2.501959 1.077040 0.000000 9 C 2.733384 3.891131 4.700105 0.000000 10 H 3.174327 4.270531 4.967392 1.077370 0.000000 11 C 3.219982 1.316700 2.062990 4.469148 4.967128 12 H 3.564641 2.095857 3.036891 4.152362 4.746617 13 H 4.094979 2.077781 2.389003 5.528060 6.003734 14 C 3.435230 4.868114 5.668236 1.313693 2.070941 15 H 4.283577 5.838265 6.587264 2.088259 2.413487 16 H 3.655058 4.983563 5.823932 2.088895 3.039327 11 12 13 14 15 11 C 0.000000 12 H 1.073403 0.000000 13 H 1.059646 1.811172 0.000000 14 C 5.382329 4.983404 6.428102 0.000000 15 H 6.412796 6.020582 7.464639 1.073298 0.000000 16 H 5.334621 4.857706 6.333984 1.074662 1.822052 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 0.403420 -0.352159 0.288611 2 1 0 0.084909 -0.788552 1.242824 3 1 0 0.332978 -1.118813 -0.475871 4 6 0 -0.534754 0.820610 -0.079398 5 1 0 -0.428129 1.606863 0.665012 6 1 0 -0.213717 1.250473 -1.024409 7 6 0 -1.999941 0.456591 -0.182861 8 1 0 -2.645281 1.280930 -0.435878 9 6 0 1.833974 0.122470 0.391910 10 1 0 2.029621 0.828866 1.181500 11 6 0 -2.534951 -0.732705 -0.001099 12 1 0 -1.944590 -1.593426 0.249555 13 1 0 -3.578038 -0.892313 -0.097767 14 6 0 2.811077 -0.253955 -0.401415 15 1 0 3.824496 0.058561 -0.236236 16 1 0 2.664803 -0.997706 -1.163214 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5188632 1.5433176 1.4517800 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 215.3581649155 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) = -231.690047184 A.U. after 10 cycles Convg = 0.5522D-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 -0.000956906 -0.000212682 0.000310411 2 1 0.002517420 0.003529799 -0.006432301 3 1 -0.000577978 -0.000354354 0.001408081 4 6 -0.001162009 -0.001045248 0.002260223 5 1 -0.000043837 -0.000133182 0.000039132 6 1 0.000669699 -0.001111437 0.000048189 7 6 -0.001470749 0.000804601 -0.000411349 8 1 0.000177534 0.000207432 0.000019401 9 6 -0.003323177 0.002639688 0.003145239 10 1 0.000168843 -0.000121228 -0.000167887 11 6 0.012420354 0.000762869 0.001048398 12 1 -0.000891218 -0.000148106 0.000008276 13 1 -0.010405151 -0.001079014 -0.000885352 14 6 0.004137304 -0.010751253 0.005475020 15 1 -0.000537295 0.004339153 -0.003249544 16 1 -0.000722836 0.002672964 -0.002615936 ------------------------------------------------------------------- Cartesian Forces: Max 0.012420354 RMS 0.003469531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010494525 RMS 0.001989874 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 6 8 9 11 10 Trust test=-7.58D-01 RLast= 2.11D-01 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00230 0.00236 0.00462 0.00592 0.00637 Eigenvalues --- 0.01681 0.03193 0.03194 0.03776 0.04240 Eigenvalues --- 0.04896 0.05225 0.05291 0.08935 0.09512 Eigenvalues --- 0.12605 0.12838 0.14109 0.15810 0.15996 Eigenvalues --- 0.16000 0.16001 0.16053 0.18406 0.21471 Eigenvalues --- 0.21694 0.21993 0.22005 0.29897 0.30387 Eigenvalues --- 0.31057 0.35062 0.35255 0.35483 0.36323 Eigenvalues --- 0.36389 0.36647 0.36805 0.36842 0.41405 Eigenvalues --- 0.62595 0.762911000.000001000.000001000.00000 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=-8.11271411D-04. Quartic linear search produced a step of -0.69758. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.02633161 RMS(Int)= 0.00115050 Iteration 2 RMS(Cart)= 0.00121947 RMS(Int)= 0.00006182 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00006179 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006179 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07217 -0.00774 0.01372 -0.03821 -0.02449 2.04768 R2 2.05029 -0.00070 -0.00048 -0.00187 -0.00235 2.04794 R3 2.92205 -0.00141 0.00206 -0.02015 -0.01808 2.90397 R4 2.85494 -0.00046 -0.00167 -0.00195 -0.00363 2.85132 R5 2.05599 -0.00007 -0.00021 -0.00026 -0.00047 2.05552 R6 2.05354 -0.00028 0.00091 -0.00250 -0.00160 2.05195 R7 2.85967 0.00006 -0.00025 0.00086 0.00061 2.86028 R8 2.03531 0.00005 -0.00068 0.00105 0.00037 2.03568 R9 2.48820 -0.00004 -0.00003 -0.00136 -0.00139 2.48681 R10 2.03593 -0.00017 -0.00023 -0.00042 -0.00065 2.03529 R11 2.48252 0.00346 0.00263 0.00052 0.00315 2.48567 R12 2.02844 -0.00035 -0.00062 -0.00083 -0.00145 2.02699 R13 2.00244 0.01049 0.01277 0.00231 0.01508 2.01752 R14 2.02824 0.00018 0.00010 -0.00013 -0.00003 2.02821 R15 2.03082 0.00016 -0.00017 0.00042 0.00025 2.03107 A1 1.88923 -0.00006 -0.00736 0.00664 -0.00067 1.88857 A2 1.90997 -0.00074 -0.00139 -0.01139 -0.01282 1.89715 A3 1.91832 -0.00099 -0.00315 -0.00575 -0.00894 1.90938 A4 1.90587 0.00010 0.00376 0.00304 0.00674 1.91262 A5 1.90885 0.00023 0.00275 0.01010 0.01283 1.92167 A6 1.93105 0.00144 0.00508 -0.00235 0.00266 1.93371 A7 1.90266 -0.00019 0.00091 -0.00155 -0.00067 1.90198 A8 1.90471 -0.00151 0.00122 -0.01872 -0.01750 1.88721 A9 2.00565 0.00150 -0.00050 0.00813 0.00763 2.01328 A10 1.85478 0.00052 -0.00049 0.00565 0.00512 1.85991 A11 1.89179 -0.00049 0.00038 0.00191 0.00227 1.89406 A12 1.89836 0.00013 -0.00155 0.00468 0.00315 1.90151 A13 1.99554 -0.00009 0.00034 -0.00166 -0.00132 1.99422 A14 2.21586 -0.00037 -0.00068 -0.00120 -0.00187 2.21399 A15 2.07177 0.00045 0.00033 0.00286 0.00319 2.07497 A16 2.01313 0.00059 0.00028 0.00475 0.00478 2.01792 A17 2.18093 -0.00078 0.00069 -0.00659 -0.00614 2.17479 A18 2.08908 0.00018 -0.00095 0.00145 0.00026 2.08933 A19 2.13298 0.00130 0.00565 0.00559 0.01124 2.14422 A20 2.12167 -0.00093 -0.00114 -0.00737 -0.00852 2.11316 A21 2.02853 -0.00038 -0.00451 0.00179 -0.00272 2.02581 A22 2.12459 0.00052 0.00175 -0.00009 0.00179 2.12637 A23 2.12369 0.00047 0.00133 0.00200 0.00345 2.12714 A24 2.02542 0.00000 0.00289 0.00117 0.00419 2.02961 D1 1.12089 0.00008 0.00198 -0.00170 0.00029 1.12118 D2 3.13976 -0.00023 0.00258 -0.00610 -0.00349 3.13627 D3 -1.00619 -0.00017 0.00114 -0.00866 -0.00751 -1.01370 D4 -3.09722 -0.00037 -0.00554 0.00146 -0.00410 -3.10132 D5 -1.07835 -0.00068 -0.00495 -0.00294 -0.00788 -1.08623 D6 1.05889 -0.00063 -0.00638 -0.00550 -0.01190 1.04699 D7 -0.99538 0.00088 0.00356 0.01444 0.01798 -0.97739 D8 1.02349 0.00057 0.00416 0.01004 0.01420 1.03769 D9 -3.12246 0.00063 0.00272 0.00748 0.01018 -3.11227 D10 -0.98489 -0.00024 -0.00166 -0.01101 -0.01270 -0.99760 D11 2.16652 0.00032 -0.00525 0.03441 0.02916 2.19567 D12 -3.05669 0.00029 0.00754 -0.02178 -0.01423 -3.07092 D13 0.09472 0.00085 0.00395 0.02363 0.02764 0.12235 D14 1.12643 -0.00088 -0.00218 -0.03055 -0.03276 1.09367 D15 -2.00535 -0.00033 -0.00577 0.01486 0.00910 -1.99625 D16 3.13773 0.00040 0.00097 0.00500 0.00598 -3.13948 D17 -0.00665 0.00042 0.00081 0.00617 0.00699 0.00035 D18 1.00477 -0.00001 -0.00016 0.00000 -0.00017 1.00459 D19 -2.13961 0.00001 -0.00032 0.00117 0.00084 -2.13877 D20 -1.00481 -0.00043 0.00103 -0.01015 -0.00913 -1.01393 D21 2.13401 -0.00041 0.00087 -0.00898 -0.00812 2.12589 D22 -0.00042 0.00005 0.00105 0.00019 0.00124 0.00082 D23 -3.13909 -0.00007 0.00054 -0.00310 -0.00256 3.14153 D24 3.13828 0.00007 0.00089 0.00139 0.00229 3.14057 D25 -0.00039 -0.00005 0.00038 -0.00190 -0.00151 -0.00190 D26 -3.05966 -0.00498 -0.08475 -0.01828 -0.10301 3.12051 D27 -0.07148 0.00299 0.05575 0.00655 0.06233 -0.00915 D28 0.09214 -0.00440 -0.08849 0.02895 -0.05957 0.03257 D29 3.08033 0.00357 0.05201 0.05379 0.10577 -3.09709 Item Value Threshold Converged? Maximum Force 0.010495 0.000450 NO RMS Force 0.001990 0.000300 NO Maximum Displacement 0.097921 0.001800 NO RMS Displacement 0.026500 0.001200 NO Predicted change in Energy=-5.228544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712409 -0.169475 0.072115 2 1 0 0.386319 -0.586899 1.017410 3 1 0 0.616584 -0.936268 -0.687687 4 6 0 -0.193989 1.020518 -0.279803 5 1 0 -0.059475 1.800408 0.466421 6 1 0 0.143980 1.434765 -1.224914 7 6 0 -1.670273 0.702662 -0.382351 8 1 0 -2.288892 1.548572 -0.631708 9 6 0 2.151474 0.269118 0.187722 10 1 0 2.359571 0.982977 0.966881 11 6 0 -2.239467 -0.470114 -0.202426 12 1 0 -1.685044 -1.353974 0.046485 13 1 0 -3.295969 -0.590385 -0.298161 14 6 0 3.116856 -0.115901 -0.618487 15 1 0 4.123393 0.239459 -0.506525 16 1 0 2.939633 -0.795199 -1.432326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083587 0.000000 3 H 1.083723 1.755687 0.000000 4 C 1.536713 2.145533 2.156945 0.000000 5 H 2.152143 2.490292 3.046049 1.087737 0.000000 6 H 2.139855 3.028839 2.476643 1.085844 1.742326 7 C 2.577662 2.802119 2.830025 1.513593 2.126060 8 H 3.529145 3.799551 3.823527 2.188903 2.497921 9 C 1.508853 2.130005 2.138969 2.506867 2.703852 10 H 2.200430 2.522060 3.075565 2.841883 2.602006 11 C 2.979821 2.897653 2.934247 2.532183 3.217917 12 H 2.674225 2.412808 2.451730 2.822751 3.573366 13 H 4.047390 3.910241 3.947079 3.495372 4.095775 14 C 2.502232 3.217736 2.632328 3.516795 3.865015 15 H 3.483800 4.119583 3.703088 4.393318 4.569416 16 H 2.759601 3.544574 2.443552 3.800622 4.397392 6 7 8 9 10 6 H 0.000000 7 C 2.130118 0.000000 8 H 2.506733 1.077234 0.000000 9 C 2.717408 3.888277 4.693114 0.000000 10 H 3.149114 4.258949 4.948090 1.077027 0.000000 11 C 3.217897 1.315963 2.064418 4.469793 4.962853 12 H 3.569152 2.100921 3.041275 4.168123 4.761027 13 H 4.097969 2.078929 2.387593 5.536196 6.005076 14 C 3.407390 4.862346 5.656214 1.315361 2.072295 15 H 4.216701 5.813480 6.545750 2.090770 2.415536 16 H 3.582099 4.959564 5.785475 2.092491 3.042133 11 12 13 14 15 11 C 0.000000 12 H 1.072637 0.000000 13 H 1.067626 1.815744 0.000000 14 C 5.384122 5.003325 6.438328 0.000000 15 H 6.409521 6.048371 7.468533 1.073281 0.000000 16 H 5.333049 4.887407 6.341215 1.074796 1.824531 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 0.403245 -0.359684 0.284299 2 1 0 0.081240 -0.780927 1.229301 3 1 0 0.326725 -1.130488 -0.473632 4 6 0 -0.525577 0.810506 -0.075469 5 1 0 -0.410580 1.595155 0.669026 6 1 0 -0.191632 1.228815 -1.020221 7 6 0 -1.994556 0.462249 -0.184013 8 1 0 -2.629124 1.294610 -0.438830 9 6 0 1.832485 0.108562 0.405362 10 1 0 2.022239 0.828793 1.183339 11 6 0 -2.540533 -0.721384 -0.003239 12 1 0 -1.969369 -1.593000 0.250944 13 1 0 -3.593889 -0.863500 -0.103587 14 6 0 2.809364 -0.258998 -0.395126 15 1 0 3.807888 0.117182 -0.279494 16 1 0 2.649936 -0.944146 -1.207740 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6069518 1.5443558 1.4552058 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 215.6135636829 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) = -231.690806611 A.U. after 10 cycles Convg = 0.5059D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000693350 -0.001544503 0.001184443 2 1 -0.000237859 -0.001735273 0.001262486 3 1 0.000447734 -0.000420361 0.000364938 4 6 -0.001124488 0.002166992 -0.001174858 5 1 -0.000331479 0.000329087 -0.000265168 6 1 -0.000778484 0.001166286 -0.000508626 7 6 0.000806799 0.001035115 -0.000186319 8 1 0.000132152 -0.000254386 0.000098607 9 6 -0.000729409 0.002092681 -0.002191528 10 1 0.000295471 -0.001702826 0.001372070 11 6 0.003804865 0.000161911 0.000503158 12 1 0.000116849 -0.000002465 0.000004159 13 1 -0.004351330 -0.000773908 -0.000398575 14 6 0.000965389 0.000262338 -0.000866357 15 1 0.000082706 0.000186818 -0.000172538 16 1 0.000207734 -0.000967506 0.000974106 ------------------------------------------------------------------- Cartesian Forces: Max 0.004351330 RMS 0.001241141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004428912 RMS 0.000934229 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 6 8 9 11 10 12 Trust test= 4.87D-01 RLast= 1.18D-01 DXMaxT set to 1.06D-01 Eigenvalues --- 0.00230 0.00247 0.00570 0.00593 0.00636 Eigenvalues --- 0.01684 0.03194 0.03195 0.03780 0.04494 Eigenvalues --- 0.05100 0.05318 0.05367 0.09061 0.10090 Eigenvalues --- 0.12615 0.13159 0.14662 0.15956 0.15988 Eigenvalues --- 0.16001 0.16017 0.16061 0.20943 0.21679 Eigenvalues --- 0.21890 0.22018 0.23327 0.29624 0.30565 Eigenvalues --- 0.31434 0.35064 0.35161 0.35466 0.36102 Eigenvalues --- 0.36375 0.36528 0.36689 0.36819 0.36857 Eigenvalues --- 0.62667 0.759501000.000001000.000001000.00000 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=-4.62673349D-04. Quartic linear search produced a step of -0.31686. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.357 Iteration 1 RMS(Cart)= 0.01614069 RMS(Int)= 0.00034190 Iteration 2 RMS(Cart)= 0.00037280 RMS(Int)= 0.00001713 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04768 0.00184 0.01399 -0.01223 0.00176 2.04944 R2 2.04794 0.00000 0.00053 -0.00020 0.00032 2.04826 R3 2.90397 0.00442 0.00667 -0.00075 0.00592 2.90989 R4 2.85132 0.00068 0.00039 0.00101 0.00140 2.85272 R5 2.05552 0.00001 0.00005 0.00006 0.00012 2.05564 R6 2.05195 0.00065 0.00092 -0.00048 0.00043 2.05238 R7 2.86028 -0.00053 -0.00031 -0.00005 -0.00036 2.85991 R8 2.03568 -0.00030 -0.00043 0.00031 -0.00011 2.03556 R9 2.48681 0.00075 0.00043 0.00012 0.00055 2.48736 R10 2.03529 -0.00008 0.00010 0.00000 0.00010 2.03539 R11 2.48567 0.00111 0.00019 0.00099 0.00119 2.48686 R12 2.02699 0.00006 0.00018 0.00008 0.00026 2.02725 R13 2.01752 0.00443 0.00102 0.00217 0.00319 2.02071 R14 2.02821 0.00012 0.00005 0.00006 0.00012 2.02832 R15 2.03107 -0.00016 -0.00016 0.00011 -0.00004 2.03103 A1 1.88857 -0.00046 -0.00313 0.00220 -0.00093 1.88763 A2 1.89715 0.00067 0.00343 -0.00084 0.00261 1.89976 A3 1.90938 -0.00014 0.00140 -0.00064 0.00079 1.91018 A4 1.91262 0.00029 -0.00043 0.00027 -0.00017 1.91245 A5 1.92167 -0.00048 -0.00282 0.00060 -0.00222 1.91946 A6 1.93371 0.00012 0.00146 -0.00152 -0.00005 1.93366 A7 1.90198 0.00050 0.00063 0.00012 0.00076 1.90275 A8 1.88721 0.00140 0.00610 -0.00239 0.00371 1.89092 A9 2.01328 -0.00103 -0.00264 0.00123 -0.00142 2.01186 A10 1.85991 -0.00047 -0.00185 0.00074 -0.00108 1.85882 A11 1.89406 0.00007 -0.00055 -0.00025 -0.00080 1.89326 A12 1.90151 -0.00045 -0.00170 0.00054 -0.00117 1.90034 A13 1.99422 0.00021 0.00057 -0.00031 0.00027 1.99449 A14 2.21399 -0.00034 0.00029 -0.00031 -0.00003 2.21397 A15 2.07497 0.00012 -0.00086 0.00062 -0.00024 2.07473 A16 2.01792 -0.00048 -0.00139 0.00053 -0.00091 2.01701 A17 2.17479 0.00070 0.00226 -0.00069 0.00152 2.17631 A18 2.08933 -0.00018 -0.00051 0.00095 0.00038 2.08972 A19 2.14422 -0.00031 -0.00099 -0.00109 -0.00208 2.14214 A20 2.11316 0.00043 0.00218 -0.00072 0.00146 2.11461 A21 2.02581 -0.00012 -0.00119 0.00181 0.00062 2.02643 A22 2.12637 0.00014 0.00023 0.00029 0.00057 2.12695 A23 2.12714 -0.00016 -0.00049 0.00044 0.00000 2.12714 A24 2.02961 0.00003 -0.00001 -0.00059 -0.00055 2.02906 D1 1.12118 -0.00012 0.00081 -0.00041 0.00039 1.12157 D2 3.13627 0.00034 0.00228 -0.00075 0.00151 3.13777 D3 -1.01370 0.00012 0.00290 -0.00104 0.00185 -1.01185 D4 -3.10132 -0.00012 -0.00122 0.00190 0.00069 -3.10063 D5 -1.08623 0.00034 0.00025 0.00157 0.00181 -1.08442 D6 1.04699 0.00013 0.00087 0.00128 0.00215 1.04914 D7 -0.97739 -0.00045 -0.00408 0.00184 -0.00223 -0.97962 D8 1.03769 0.00001 -0.00261 0.00150 -0.00111 1.03658 D9 -3.11227 -0.00021 -0.00199 0.00121 -0.00077 -3.11304 D10 -0.99760 -0.00006 0.00327 0.01219 0.01546 -0.98213 D11 2.19567 -0.00103 -0.01162 -0.00577 -0.01739 2.17829 D12 -3.07092 0.00088 0.00793 0.00952 0.01746 -3.05346 D13 0.12235 -0.00010 -0.00696 -0.00843 -0.01539 0.10696 D14 1.09367 0.00076 0.00939 0.00979 0.01918 1.11285 D15 -1.99625 -0.00022 -0.00550 -0.00817 -0.01367 -2.00992 D16 -3.13948 -0.00026 -0.00145 0.00017 -0.00129 -3.14077 D17 0.00035 -0.00026 -0.00185 0.00054 -0.00131 -0.00097 D18 1.00459 -0.00025 -0.00002 -0.00066 -0.00068 1.00392 D19 -2.13877 -0.00025 -0.00041 -0.00029 -0.00070 -2.13946 D20 -1.01393 0.00051 0.00336 -0.00169 0.00167 -1.01227 D21 2.12589 0.00051 0.00297 -0.00132 0.00165 2.12754 D22 0.00082 -0.00001 0.00009 -0.00029 -0.00021 0.00061 D23 3.14153 0.00005 0.00106 -0.00066 0.00040 -3.14126 D24 3.14057 -0.00001 -0.00032 0.00009 -0.00023 3.14034 D25 -0.00190 0.00005 0.00065 -0.00028 0.00037 -0.00153 D26 3.12051 0.00030 -0.00586 -0.03367 -0.03953 3.08098 D27 -0.00915 -0.00068 0.00557 -0.04768 -0.04210 -0.05125 D28 0.03257 -0.00070 -0.02132 -0.05230 -0.07362 -0.04105 D29 -3.09709 -0.00169 -0.00989 -0.06631 -0.07620 3.10990 Item Value Threshold Converged? Maximum Force 0.004429 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.078207 0.001800 NO RMS Displacement 0.016134 0.001200 NO Predicted change in Energy=-2.180723D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712204 -0.166588 0.068251 2 1 0 0.388392 -0.590592 1.012469 3 1 0 0.617446 -0.930270 -0.695056 4 6 0 -0.197527 1.026130 -0.279520 5 1 0 -0.064252 1.803804 0.469323 6 1 0 0.136139 1.446571 -1.223687 7 6 0 -1.673091 0.705340 -0.380458 8 1 0 -2.294338 1.550625 -0.625101 9 6 0 2.151901 0.272934 0.182130 10 1 0 2.363509 0.970899 0.974703 11 6 0 -2.239327 -0.469749 -0.204210 12 1 0 -1.680379 -1.352296 0.039780 13 1 0 -3.297218 -0.593867 -0.298529 14 6 0 3.120489 -0.119914 -0.617455 15 1 0 4.118986 0.263822 -0.529045 16 1 0 2.954176 -0.836584 -1.400948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084519 0.000000 3 H 1.083894 1.755986 0.000000 4 C 1.539847 2.150889 2.159710 0.000000 5 H 2.155501 2.496603 3.048876 1.087798 0.000000 6 H 2.145515 3.035467 2.482031 1.086073 1.741854 7 C 2.578998 2.805245 2.832093 1.513402 2.125351 8 H 3.531126 3.803089 3.825992 2.188867 2.497028 9 C 1.509595 2.131925 2.138155 2.510027 2.708759 10 H 2.200532 2.518088 3.074292 2.852197 2.615944 11 C 2.979543 2.898244 2.934989 2.532247 3.217708 12 H 2.670425 2.409592 2.449100 2.820942 3.571742 13 H 4.048772 3.911834 3.949049 3.497547 4.097620 14 C 2.504438 3.215983 2.632095 3.526591 3.876126 15 H 3.485424 4.125969 3.703268 4.390405 4.568124 16 H 2.762948 3.531054 2.442820 3.828908 4.424982 6 7 8 9 10 6 H 0.000000 7 C 2.129265 0.000000 8 H 2.505264 1.077174 0.000000 9 C 2.723425 3.890250 4.696079 0.000000 10 H 3.165496 4.266278 4.958931 1.077082 0.000000 11 C 3.217833 1.316253 2.064482 4.470315 4.965018 12 H 3.567876 2.100124 3.040717 4.165094 4.756506 13 H 4.099663 2.081451 2.389825 5.538526 6.009446 14 C 3.424579 4.869869 5.666667 1.315989 2.073127 15 H 4.212421 5.810780 6.541851 2.091716 2.417212 16 H 3.631191 4.983024 5.817869 2.093039 3.042959 11 12 13 14 15 11 C 0.000000 12 H 1.072773 0.000000 13 H 1.069315 1.817645 0.000000 14 C 5.387094 4.999906 6.443082 0.000000 15 H 6.408727 6.047151 7.469193 1.073342 0.000000 16 H 5.342211 4.880651 6.352492 1.074774 1.824251 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 0.403621 -0.356368 0.282926 2 1 0 0.084282 -0.780515 1.228602 3 1 0 0.329228 -1.127359 -0.475272 4 6 0 -0.529889 0.813875 -0.077935 5 1 0 -0.417218 1.599585 0.665886 6 1 0 -0.200622 1.234673 -1.023487 7 6 0 -1.997653 0.460530 -0.183756 8 1 0 -2.635767 1.290407 -0.437562 9 6 0 1.832898 0.114996 0.400649 10 1 0 2.025383 0.823024 1.189160 11 6 0 -2.539263 -0.725243 -0.001754 12 1 0 -1.962625 -1.593726 0.251364 13 1 0 -3.593738 -0.872886 -0.100340 14 6 0 2.813765 -0.262516 -0.391319 15 1 0 3.803283 0.143350 -0.300816 16 1 0 2.666921 -0.988200 -1.170394 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5838659 1.5425549 1.4519992 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 215.4678854231 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) = -231.690811343 A.U. after 10 cycles Convg = 0.4899D-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 0.000872518 -0.001952531 0.001525396 2 1 -0.000442630 -0.001036308 0.000700035 3 1 0.000188774 -0.000230028 0.000315754 4 6 -0.000411877 0.001305276 -0.000608489 5 1 -0.000162762 0.000129323 -0.000178677 6 1 -0.000406143 0.000676249 -0.000334280 7 6 0.000258766 0.000552562 -0.000136982 8 1 0.000155035 -0.000175463 0.000076784 9 6 0.000084887 -0.000167349 -0.000430022 10 1 -0.000328810 0.001018228 -0.000969043 11 6 0.003097226 0.000207786 0.000357686 12 1 -0.000140719 -0.000026959 -0.000008154 13 1 -0.003023205 -0.000537337 -0.000271505 14 6 0.000158327 0.000654699 -0.000712854 15 1 0.000534914 -0.001541006 0.001421064 16 1 -0.000434301 0.001122857 -0.000746713 ------------------------------------------------------------------- Cartesian Forces: Max 0.003097226 RMS 0.000930873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003077225 RMS 0.000661323 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 6 8 9 11 10 12 13 Trust test= 2.17D-02 RLast= 1.28D-01 DXMaxT set to 5.30D-02 Maximum step size ( 0.053) exceeded in linear search. -- Step size scaled by 0.843 Quartic linear search produced a step of -0.41504. Iteration 1 RMS(Cart)= 0.00669485 RMS(Int)= 0.00005935 Iteration 2 RMS(Cart)= 0.00006421 RMS(Int)= 0.00000787 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04944 0.00115 -0.00073 0.00000 -0.00073 2.04871 R2 2.04826 -0.00008 -0.00013 0.00000 -0.00013 2.04813 R3 2.90989 0.00227 -0.00246 0.00000 -0.00246 2.90743 R4 2.85272 0.00022 -0.00058 0.00000 -0.00058 2.85214 R5 2.05564 -0.00005 -0.00005 0.00000 -0.00005 2.05559 R6 2.05238 0.00043 -0.00018 0.00000 -0.00018 2.05220 R7 2.85991 -0.00034 0.00015 0.00000 0.00015 2.86006 R8 2.03556 -0.00024 0.00005 0.00000 0.00005 2.03561 R9 2.48736 0.00036 -0.00023 0.00000 -0.00023 2.48713 R10 2.03539 -0.00012 -0.00004 0.00000 -0.00004 2.03535 R11 2.48686 0.00014 -0.00049 0.00000 -0.00049 2.48637 R12 2.02725 -0.00005 -0.00011 0.00000 -0.00011 2.02714 R13 2.02071 0.00308 -0.00132 0.00000 -0.00132 2.01939 R14 2.02832 0.00006 -0.00005 0.00000 -0.00005 2.02828 R15 2.03103 -0.00014 0.00002 0.00000 0.00002 2.03105 A1 1.88763 -0.00038 0.00039 0.00000 0.00039 1.88802 A2 1.89976 0.00040 -0.00108 0.00000 -0.00108 1.89867 A3 1.91018 0.00031 -0.00033 0.00000 -0.00033 1.90985 A4 1.91245 0.00028 0.00007 0.00000 0.00007 1.91252 A5 1.91946 -0.00010 0.00092 0.00000 0.00092 1.92038 A6 1.93366 -0.00050 0.00002 0.00000 0.00002 1.93368 A7 1.90275 0.00029 -0.00032 0.00000 -0.00032 1.90243 A8 1.89092 0.00082 -0.00154 0.00000 -0.00154 1.88938 A9 2.01186 -0.00071 0.00059 0.00000 0.00059 2.01245 A10 1.85882 -0.00028 0.00045 0.00000 0.00045 1.85927 A11 1.89326 0.00011 0.00033 0.00000 0.00033 1.89359 A12 1.90034 -0.00021 0.00049 0.00000 0.00049 1.90083 A13 1.99449 0.00008 -0.00011 0.00000 -0.00011 1.99438 A14 2.21397 -0.00021 0.00001 0.00000 0.00001 2.21398 A15 2.07473 0.00012 0.00010 0.00000 0.00010 2.07483 A16 2.01701 -0.00022 0.00038 0.00000 0.00042 2.01742 A17 2.17631 0.00040 -0.00063 0.00000 -0.00059 2.17572 A18 2.08972 -0.00019 -0.00016 0.00000 -0.00012 2.08959 A19 2.14214 0.00006 0.00086 0.00000 0.00086 2.14300 A20 2.11461 0.00015 -0.00060 0.00000 -0.00060 2.11401 A21 2.02643 -0.00021 -0.00026 0.00000 -0.00026 2.02618 A22 2.12695 0.00004 -0.00024 0.00000 -0.00024 2.12671 A23 2.12714 -0.00017 0.00000 0.00000 0.00000 2.12714 A24 2.02906 0.00014 0.00023 0.00000 0.00023 2.02929 D1 1.12157 0.00000 -0.00016 0.00000 -0.00016 1.12141 D2 3.13777 0.00026 -0.00063 0.00000 -0.00063 3.13715 D3 -1.01185 0.00013 -0.00077 0.00000 -0.00077 -1.01262 D4 -3.10063 -0.00007 -0.00029 0.00000 -0.00029 -3.10091 D5 -1.08442 0.00020 -0.00075 0.00000 -0.00075 -1.08517 D6 1.04914 0.00007 -0.00089 0.00000 -0.00089 1.04825 D7 -0.97962 -0.00033 0.00092 0.00000 0.00093 -0.97870 D8 1.03658 -0.00007 0.00046 0.00000 0.00046 1.03704 D9 -3.11304 -0.00020 0.00032 0.00000 0.00032 -3.11272 D10 -0.98213 -0.00010 -0.00642 0.00000 -0.00642 -0.98855 D11 2.17829 -0.00021 0.00722 0.00000 0.00722 2.18550 D12 -3.05346 0.00024 -0.00725 0.00000 -0.00725 -3.06071 D13 0.10696 0.00012 0.00639 0.00000 0.00639 0.11335 D14 1.11285 0.00029 -0.00796 0.00000 -0.00796 1.10489 D15 -2.00992 0.00017 0.00568 0.00000 0.00567 -2.00425 D16 -3.14077 -0.00015 0.00054 0.00000 0.00054 -3.14023 D17 -0.00097 -0.00015 0.00054 0.00000 0.00054 -0.00042 D18 1.00392 -0.00012 0.00028 0.00000 0.00028 1.00420 D19 -2.13946 -0.00012 0.00029 0.00000 0.00029 -2.13917 D20 -1.01227 0.00026 -0.00069 0.00000 -0.00069 -1.01296 D21 2.12754 0.00027 -0.00068 0.00000 -0.00068 2.12685 D22 0.00061 0.00000 0.00009 0.00000 0.00009 0.00070 D23 -3.14126 0.00003 -0.00016 0.00000 -0.00016 -3.14142 D24 3.14034 0.00000 0.00009 0.00000 0.00009 3.14043 D25 -0.00153 0.00003 -0.00016 0.00000 -0.00016 -0.00168 D26 3.08098 0.00192 0.01641 0.00000 0.01640 3.09739 D27 -0.05125 0.00127 0.01747 0.00000 0.01747 -0.03378 D28 -0.04105 0.00180 0.03056 0.00000 0.03056 -0.01049 D29 3.10990 0.00115 0.03162 0.00000 0.03163 3.14153 Item Value Threshold Converged? Maximum Force 0.003077 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.032113 0.001800 NO RMS Displacement 0.006696 0.001200 NO Predicted change in Energy=-7.319452D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712281 -0.167793 0.069848 2 1 0 0.387525 -0.589066 1.014520 3 1 0 0.617075 -0.932768 -0.692005 4 6 0 -0.196064 1.023800 -0.279642 5 1 0 -0.062268 1.802394 0.468114 6 1 0 0.139387 1.441670 -1.224208 7 6 0 -1.671930 0.704234 -0.381239 8 1 0 -2.292085 1.549784 -0.627836 9 6 0 2.151719 0.271337 0.184438 10 1 0 2.361896 0.975931 0.971476 11 6 0 -2.239397 -0.469896 -0.203461 12 1 0 -1.682327 -1.352995 0.042570 13 1 0 -3.296714 -0.592411 -0.298360 14 6 0 3.119004 -0.118251 -0.617886 15 1 0 4.120926 0.253885 -0.519517 16 1 0 2.948082 -0.819591 -1.414169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084132 0.000000 3 H 1.083823 1.755862 0.000000 4 C 1.538546 2.148666 2.158563 0.000000 5 H 2.154107 2.493984 3.047703 1.087773 0.000000 6 H 2.143166 3.032716 2.479795 1.085978 1.742050 7 C 2.578443 2.803948 2.831235 1.513481 2.125645 8 H 3.530304 3.801621 3.824969 2.188882 2.497399 9 C 1.509287 2.131129 2.138493 2.508715 2.706723 10 H 2.200515 2.519763 3.074850 2.847937 2.610170 11 C 2.979659 2.897999 2.934681 2.532221 3.217795 12 H 2.672002 2.410926 2.450191 2.821693 3.572416 13 H 4.048199 3.911174 3.948232 3.496644 4.096854 14 C 2.503547 3.216736 2.632220 3.522550 3.871533 15 H 3.484828 4.123363 3.703360 4.391663 4.568633 16 H 2.761513 3.536683 2.442934 3.817184 4.413616 6 7 8 9 10 6 H 0.000000 7 C 2.129619 0.000000 8 H 2.505874 1.077199 0.000000 9 C 2.720927 3.889432 4.694849 0.000000 10 H 3.158716 4.263262 4.954457 1.077059 0.000000 11 C 3.217860 1.316133 2.064456 4.470099 4.964150 12 H 3.568406 2.100455 3.040949 4.166352 4.758414 13 H 4.098960 2.080404 2.388898 5.537560 6.007666 14 C 3.417470 4.866778 5.662360 1.315729 2.072804 15 H 4.214271 5.811980 6.543531 2.091323 2.416319 16 H 3.610839 4.973278 5.804447 2.092812 3.042830 11 12 13 14 15 11 C 0.000000 12 H 1.072716 0.000000 13 H 1.068614 1.816856 0.000000 14 C 5.385894 5.001357 6.441146 0.000000 15 H 6.409170 6.047789 7.469037 1.073317 0.000000 16 H 5.338355 4.883369 6.347765 1.074783 1.824367 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 0.403458 -0.357724 0.283524 2 1 0 0.083009 -0.780587 1.228957 3 1 0 0.328179 -1.128701 -0.474499 4 6 0 -0.528100 0.812473 -0.076980 5 1 0 -0.414459 1.597805 0.667055 6 1 0 -0.196889 1.232161 -1.022237 7 6 0 -1.996373 0.461236 -0.183901 8 1 0 -2.633013 1.292128 -0.438196 9 6 0 1.832723 0.112349 0.402594 10 1 0 2.024096 0.825528 1.186692 11 6 0 -2.539802 -0.723633 -0.002309 12 1 0 -1.965437 -1.593401 0.251325 13 1 0 -3.593816 -0.868984 -0.101615 14 6 0 2.811962 -0.261097 -0.392875 15 1 0 3.805309 0.132664 -0.291759 16 1 0 2.659813 -0.970243 -1.186046 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5935798 1.5432886 1.4533180 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 215.5279844310 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) = -231.690884585 A.U. after 9 cycles Convg = 0.7908D-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 0.000799745 -0.001779407 0.001383517 2 1 -0.000356382 -0.001326490 0.000931028 3 1 0.000295648 -0.000309272 0.000335839 4 6 -0.000705437 0.001660458 -0.000842071 5 1 -0.000232827 0.000212012 -0.000214364 6 1 -0.000560511 0.000878942 -0.000405310 7 6 0.000485981 0.000753104 -0.000157087 8 1 0.000145655 -0.000208308 0.000085794 9 6 -0.000227118 0.000773945 -0.001168887 10 1 -0.000076563 -0.000126169 -0.000013078 11 6 0.003389459 0.000189228 0.000417492 12 1 -0.000033820 -0.000016607 -0.000003119 13 1 -0.003572702 -0.000636406 -0.000323684 14 6 0.000473021 0.000498294 -0.000762166 15 1 0.000329656 -0.000842174 0.000745510 16 1 -0.000153806 0.000278851 -0.000009414 ------------------------------------------------------------------- Cartesian Forces: Max 0.003572702 RMS 0.000963610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003636642 RMS 0.000707373 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 6 8 9 11 10 12 13 14 Eigenvalues --- 0.00230 0.00497 0.00593 0.00632 0.01683 Eigenvalues --- 0.03194 0.03195 0.03659 0.03786 0.04220 Eigenvalues --- 0.04997 0.05308 0.05330 0.09158 0.10136 Eigenvalues --- 0.12624 0.13131 0.14456 0.15968 0.16001 Eigenvalues --- 0.16012 0.16015 0.16070 0.20837 0.21801 Eigenvalues --- 0.21887 0.22034 0.23266 0.29931 0.31095 Eigenvalues --- 0.33538 0.35076 0.35298 0.35527 0.36354 Eigenvalues --- 0.36418 0.36665 0.36805 0.36881 0.37945 Eigenvalues --- 0.62672 0.769771000.000001000.000001000.00000 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=-2.06714863D-04. Quartic linear search produced a step of 0.18653. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size scaled by 0.478 Iteration 1 RMS(Cart)= 0.00739385 RMS(Int)= 0.00006902 Iteration 2 RMS(Cart)= 0.00007191 RMS(Int)= 0.00002337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04871 0.00143 -0.00014 -0.00099 -0.00113 2.04758 R2 2.04813 -0.00004 -0.00003 0.00011 0.00008 2.04821 R3 2.90743 0.00316 -0.00046 0.00459 0.00413 2.91156 R4 2.85214 0.00041 -0.00011 0.00137 0.00127 2.85340 R5 2.05559 -0.00002 -0.00001 0.00008 0.00007 2.05567 R6 2.05220 0.00052 -0.00003 0.00015 0.00012 2.05232 R7 2.86006 -0.00042 0.00003 -0.00036 -0.00033 2.85974 R8 2.03561 -0.00027 0.00001 0.00002 0.00003 2.03564 R9 2.48713 0.00052 -0.00004 0.00042 0.00038 2.48751 R10 2.03535 -0.00011 -0.00001 0.00002 0.00001 2.03536 R11 2.48637 0.00051 -0.00009 0.00055 0.00046 2.48682 R12 2.02714 0.00000 -0.00002 0.00020 0.00018 2.02732 R13 2.01939 0.00364 -0.00025 0.00452 0.00428 2.02367 R14 2.02828 0.00008 -0.00001 0.00010 0.00009 2.02836 R15 2.03105 -0.00015 0.00000 -0.00003 -0.00002 2.03102 A1 1.88802 -0.00041 0.00007 0.00018 0.00025 1.88827 A2 1.89867 0.00051 -0.00020 0.00188 0.00168 1.90036 A3 1.90985 0.00012 -0.00006 0.00080 0.00074 1.91059 A4 1.91252 0.00028 0.00001 -0.00014 -0.00013 1.91238 A5 1.92038 -0.00026 0.00017 -0.00160 -0.00143 1.91895 A6 1.93368 -0.00024 0.00000 -0.00105 -0.00104 1.93264 A7 1.90243 0.00038 -0.00006 0.00063 0.00057 1.90300 A8 1.88938 0.00106 -0.00029 0.00203 0.00175 1.89113 A9 2.01245 -0.00084 0.00011 -0.00070 -0.00059 2.01186 A10 1.85927 -0.00036 0.00008 -0.00054 -0.00045 1.85882 A11 1.89359 0.00009 0.00006 -0.00077 -0.00071 1.89288 A12 1.90083 -0.00031 0.00009 -0.00065 -0.00056 1.90027 A13 1.99438 0.00014 -0.00002 0.00006 0.00004 1.99442 A14 2.21398 -0.00026 0.00000 -0.00024 -0.00023 2.21374 A15 2.07483 0.00012 0.00002 0.00017 0.00019 2.07502 A16 2.01742 -0.00032 0.00008 -0.00043 -0.00046 2.01696 A17 2.17572 0.00054 -0.00011 0.00078 0.00056 2.17628 A18 2.08959 -0.00020 -0.00002 0.00048 0.00034 2.08994 A19 2.14300 -0.00009 0.00016 -0.00187 -0.00171 2.14129 A20 2.11401 0.00027 -0.00011 0.00071 0.00059 2.11460 A21 2.02618 -0.00017 -0.00005 0.00117 0.00112 2.02729 A22 2.12671 0.00008 -0.00004 0.00045 0.00041 2.12712 A23 2.12714 -0.00017 0.00000 0.00003 0.00002 2.12717 A24 2.02929 0.00010 0.00004 -0.00050 -0.00046 2.02883 D1 1.12141 -0.00005 -0.00003 0.00001 -0.00002 1.12138 D2 3.13715 0.00029 -0.00012 0.00080 0.00068 3.13783 D3 -1.01262 0.00012 -0.00014 0.00103 0.00088 -1.01174 D4 -3.10091 -0.00009 -0.00005 0.00124 0.00118 -3.09973 D5 -1.08517 0.00026 -0.00014 0.00203 0.00189 -1.08328 D6 1.04825 0.00009 -0.00017 0.00226 0.00209 1.05034 D7 -0.97870 -0.00038 0.00017 -0.00154 -0.00137 -0.98007 D8 1.03704 -0.00004 0.00009 -0.00075 -0.00066 1.03638 D9 -3.11272 -0.00020 0.00006 -0.00052 -0.00046 -3.11319 D10 -0.98855 -0.00008 -0.00120 0.01680 0.01560 -0.97295 D11 2.18550 -0.00055 0.00135 -0.01305 -0.01170 2.17380 D12 -3.06071 0.00050 -0.00135 0.01706 0.01570 -3.04500 D13 0.11335 0.00003 0.00119 -0.01279 -0.01160 0.10175 D14 1.10489 0.00048 -0.00148 0.01899 0.01751 1.12239 D15 -2.00425 0.00001 0.00106 -0.01085 -0.00979 -2.01404 D16 -3.14023 -0.00020 0.00010 -0.00105 -0.00095 -3.14118 D17 -0.00042 -0.00019 0.00010 -0.00092 -0.00081 -0.00124 D18 1.00420 -0.00017 0.00005 -0.00078 -0.00073 1.00347 D19 -2.13917 -0.00017 0.00005 -0.00065 -0.00060 -2.13977 D20 -1.01296 0.00037 -0.00013 0.00062 0.00049 -1.01247 D21 2.12685 0.00037 -0.00013 0.00075 0.00062 2.12748 D22 0.00070 0.00000 0.00002 -0.00029 -0.00027 0.00042 D23 -3.14142 0.00004 -0.00003 0.00009 0.00006 -3.14136 D24 3.14043 0.00000 0.00002 -0.00015 -0.00013 3.14030 D25 -0.00168 0.00004 -0.00003 0.00022 0.00019 -0.00149 D26 3.09739 0.00125 0.00306 0.02371 0.02677 3.12416 D27 -0.03378 0.00046 0.00326 0.02658 0.02984 -0.00394 D28 -0.01049 0.00076 0.00570 -0.00728 -0.00158 -0.01207 D29 3.14153 -0.00003 0.00590 -0.00441 0.00149 -3.14017 Item Value Threshold Converged? Maximum Force 0.003637 0.000450 NO RMS Force 0.000707 0.000300 NO Maximum Displacement 0.033395 0.001800 NO RMS Displacement 0.007389 0.001200 NO Predicted change in Energy=-7.733794D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712549 -0.165400 0.068612 2 1 0 0.390384 -0.586989 1.013344 3 1 0 0.618724 -0.930830 -0.693017 4 6 0 -0.198835 1.026288 -0.282266 5 1 0 -0.066050 1.806313 0.464235 6 1 0 0.133743 1.444366 -1.227827 7 6 0 -1.674134 0.704116 -0.381254 8 1 0 -2.296187 1.548365 -0.627591 9 6 0 2.151944 0.277057 0.179716 10 1 0 2.364797 0.970815 0.975618 11 6 0 -2.239107 -0.471120 -0.201367 12 1 0 -1.678293 -1.352030 0.044414 13 1 0 -3.298505 -0.596686 -0.294567 14 6 0 3.121231 -0.120112 -0.616851 15 1 0 4.127665 0.236213 -0.506249 16 1 0 2.947184 -0.810101 -1.422305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083534 0.000000 3 H 1.083866 1.755572 0.000000 4 C 1.540732 2.151383 2.160423 0.000000 5 H 2.156475 2.497548 3.049606 1.087812 0.000000 6 H 2.146420 3.035641 2.482496 1.086040 1.741837 7 C 2.579669 2.806081 2.833274 1.513307 2.125000 8 H 3.531880 3.803954 3.827191 2.188766 2.496424 9 C 1.509957 2.131807 2.138087 2.510167 2.709072 10 H 2.200810 2.515250 3.073982 2.856144 2.620799 11 C 2.979702 2.898822 2.936026 2.532091 3.217437 12 H 2.669232 2.409053 2.448979 2.819914 3.570813 13 H 4.050490 3.913902 3.951595 3.498879 4.098653 14 C 2.504727 3.214504 2.631654 3.528316 3.877965 15 H 3.486370 4.117535 3.702639 4.403747 4.581953 16 H 2.762620 3.538275 2.442983 3.816995 4.414094 6 7 8 9 10 6 H 0.000000 7 C 2.129101 0.000000 8 H 2.505126 1.077213 0.000000 9 C 2.723403 3.890493 4.696151 0.000000 10 H 3.171281 4.269097 4.962723 1.077064 0.000000 11 C 3.217627 1.316333 2.064762 4.470606 4.965924 12 H 3.566777 2.099749 3.040670 4.164486 4.754926 13 H 4.100877 2.082831 2.390981 5.540376 6.011940 14 C 3.427239 4.871383 5.668540 1.315971 2.073227 15 H 4.234586 5.821978 6.557617 2.091815 2.417287 16 H 3.610525 4.973250 5.804039 2.093034 3.043168 11 12 13 14 15 11 C 0.000000 12 H 1.072811 0.000000 13 H 1.070878 1.819490 0.000000 14 C 5.387862 4.999032 6.445464 0.000000 15 H 6.413194 6.044410 7.475730 1.073364 0.000000 16 H 5.338840 4.882621 6.350274 1.074771 1.824134 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 0.403936 -0.356352 0.282556 2 1 0 0.086018 -0.780565 1.227552 3 1 0 0.330328 -1.126948 -0.476081 4 6 0 -0.530837 0.814068 -0.078236 5 1 0 -0.418513 1.600019 0.665402 6 1 0 -0.202430 1.234989 -1.023993 7 6 0 -1.998411 0.460063 -0.183152 8 1 0 -2.637052 1.289759 -0.436394 9 6 0 1.832989 0.117195 0.398867 10 1 0 2.026950 0.818825 1.192694 11 6 0 -2.539120 -0.726156 -0.000806 12 1 0 -1.960919 -1.593814 0.251738 13 1 0 -3.595113 -0.874704 -0.098739 14 6 0 2.814568 -0.262699 -0.391047 15 1 0 3.812603 0.115499 -0.277017 16 1 0 2.659374 -0.959775 -1.194248 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5892267 1.5417281 1.4515578 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 215.4404684768 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) = -231.690937407 A.U. after 10 cycles Convg = 0.2537D-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 0.000786848 0.000425238 -0.000628663 2 1 -0.000302396 -0.001233202 0.001277093 3 1 0.000136655 -0.000246708 0.000342098 4 6 -0.000651144 0.000866036 -0.000418365 5 1 -0.000088363 0.000094163 -0.000160840 6 1 -0.000363207 0.000627502 -0.000334446 7 6 0.000080799 0.000575847 -0.000161699 8 1 0.000120695 -0.000221783 0.000080582 9 6 0.000250041 -0.001447889 0.000572968 10 1 -0.000094840 0.000185584 -0.000306933 11 6 0.002116384 0.000239416 0.000233342 12 1 -0.000276777 -0.000076543 -0.000013096 13 1 -0.001817498 -0.000454688 -0.000149079 14 6 0.000050501 0.001206670 -0.001095114 15 1 0.000116660 -0.000327732 0.000391488 16 1 -0.000064357 -0.000211913 0.000370666 ------------------------------------------------------------------- Cartesian Forces: Max 0.002116384 RMS 0.000662190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002006518 RMS 0.000455794 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 6 8 9 11 10 12 13 14 15 Trust test= 6.83D-01 RLast= 5.34D-02 DXMaxT set to 5.30D-02 Eigenvalues --- 0.00230 0.00592 0.00628 0.01635 0.01684 Eigenvalues --- 0.03194 0.03195 0.03529 0.03798 0.04593 Eigenvalues --- 0.05092 0.05305 0.05322 0.09157 0.09907 Eigenvalues --- 0.12634 0.12980 0.15049 0.15969 0.15999 Eigenvalues --- 0.16003 0.16033 0.16085 0.19657 0.21353 Eigenvalues --- 0.21984 0.21985 0.22340 0.30291 0.31045 Eigenvalues --- 0.34157 0.35079 0.35342 0.35567 0.36038 Eigenvalues --- 0.36381 0.36585 0.36723 0.36815 0.37178 Eigenvalues --- 0.62647 0.775421000.000001000.000001000.00000 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=-1.12390166D-04. Quartic linear search produced a step of 0.03227. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.00480683 RMS(Int)= 0.00003213 Iteration 2 RMS(Cart)= 0.00003579 RMS(Int)= 0.00002229 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04758 0.00168 -0.00004 0.00106 0.00102 2.04860 R2 2.04821 -0.00008 0.00000 -0.00004 -0.00004 2.04817 R3 2.91156 0.00201 0.00013 0.01094 0.01107 2.92263 R4 2.85340 0.00007 0.00004 0.00010 0.00014 2.85355 R5 2.05567 -0.00005 0.00000 -0.00015 -0.00015 2.05552 R6 2.05232 0.00042 0.00000 0.00147 0.00148 2.05380 R7 2.85974 -0.00023 -0.00001 -0.00078 -0.00079 2.85895 R8 2.03564 -0.00026 0.00000 -0.00083 -0.00083 2.03481 R9 2.48751 0.00026 0.00001 0.00050 0.00051 2.48802 R10 2.03536 -0.00013 0.00000 -0.00027 -0.00027 2.03508 R11 2.48682 0.00008 0.00001 -0.00021 -0.00019 2.48663 R12 2.02732 -0.00008 0.00001 -0.00018 -0.00018 2.02714 R13 2.02367 0.00186 0.00014 0.00830 0.00844 2.03211 R14 2.02836 0.00004 0.00000 0.00013 0.00013 2.02849 R15 2.03102 -0.00013 0.00000 -0.00037 -0.00037 2.03065 A1 1.88827 -0.00025 0.00001 -0.00611 -0.00610 1.88216 A2 1.90036 0.00029 0.00005 0.00479 0.00484 1.90519 A3 1.91059 -0.00022 0.00002 -0.00030 -0.00030 1.91029 A4 1.91238 0.00006 0.00000 0.00096 0.00096 1.91335 A5 1.91895 -0.00027 -0.00005 -0.00306 -0.00311 1.91584 A6 1.93264 0.00039 -0.00003 0.00356 0.00352 1.93616 A7 1.90300 0.00019 0.00002 0.00099 0.00101 1.90400 A8 1.89113 0.00073 0.00006 0.00792 0.00797 1.89910 A9 2.01186 -0.00056 -0.00002 -0.00307 -0.00309 2.00877 A10 1.85882 -0.00024 -0.00001 -0.00224 -0.00226 1.85656 A11 1.89288 0.00012 -0.00002 -0.00106 -0.00108 1.89180 A12 1.90027 -0.00022 -0.00002 -0.00256 -0.00257 1.89770 A13 1.99442 0.00015 0.00000 0.00085 0.00085 1.99527 A14 2.21374 -0.00022 -0.00001 -0.00078 -0.00079 2.21296 A15 2.07502 0.00007 0.00001 -0.00007 -0.00006 2.07496 A16 2.01696 -0.00019 -0.00001 -0.00135 -0.00146 2.01550 A17 2.17628 0.00036 0.00002 0.00232 0.00225 2.17853 A18 2.08994 -0.00018 0.00001 -0.00108 -0.00116 2.08878 A19 2.14129 0.00021 -0.00006 0.00146 0.00141 2.14270 A20 2.11460 0.00013 0.00002 0.00130 0.00132 2.11592 A21 2.02729 -0.00034 0.00004 -0.00276 -0.00273 2.02456 A22 2.12712 0.00000 0.00001 0.00019 0.00015 2.12727 A23 2.12717 -0.00016 0.00000 -0.00097 -0.00102 2.12614 A24 2.02883 0.00017 -0.00001 0.00100 0.00093 2.02976 D1 1.12138 -0.00001 0.00000 0.00192 0.00192 1.12330 D2 3.13783 0.00019 0.00002 0.00408 0.00411 -3.14124 D3 -1.01174 0.00008 0.00003 0.00470 0.00473 -1.00700 D4 -3.09973 -0.00012 0.00004 -0.00210 -0.00207 -3.10179 D5 -1.08328 0.00009 0.00006 0.00006 0.00012 -1.08316 D6 1.05034 -0.00003 0.00007 0.00068 0.00075 1.05109 D7 -0.98007 -0.00016 -0.00004 -0.00298 -0.00303 -0.98310 D8 1.03638 0.00004 -0.00002 -0.00082 -0.00084 1.03554 D9 -3.11319 -0.00007 -0.00001 -0.00019 -0.00021 -3.11340 D10 -0.97295 -0.00045 0.00050 -0.01581 -0.01530 -0.98825 D11 2.17380 -0.00022 -0.00038 0.00974 0.00937 2.18317 D12 -3.04500 0.00016 0.00051 -0.00632 -0.00582 -3.05082 D13 0.10175 0.00039 -0.00037 0.01923 0.01885 0.12060 D14 1.12239 0.00001 0.00056 -0.00783 -0.00726 1.11513 D15 -2.01404 0.00024 -0.00032 0.01772 0.01741 -1.99663 D16 -3.14118 -0.00015 -0.00003 -0.00262 -0.00265 3.13936 D17 -0.00124 -0.00015 -0.00003 -0.00295 -0.00298 -0.00421 D18 1.00347 -0.00010 -0.00002 -0.00096 -0.00098 1.00249 D19 -2.13977 -0.00010 -0.00002 -0.00129 -0.00131 -2.14108 D20 -1.01247 0.00024 0.00002 0.00362 0.00364 -1.00883 D21 2.12748 0.00024 0.00002 0.00329 0.00331 2.13078 D22 0.00042 0.00000 -0.00001 0.00021 0.00020 0.00062 D23 -3.14136 0.00003 0.00000 0.00149 0.00149 -3.13988 D24 3.14030 0.00000 0.00000 -0.00014 -0.00014 3.14016 D25 -0.00149 0.00003 0.00001 0.00114 0.00114 -0.00034 D26 3.12416 0.00032 0.00086 0.00151 0.00237 3.12653 D27 -0.00394 -0.00044 0.00096 -0.01835 -0.01739 -0.02133 D28 -0.01207 0.00056 -0.00005 0.02806 0.02801 0.01594 D29 -3.14017 -0.00021 0.00005 0.00820 0.00825 -3.13192 Item Value Threshold Converged? Maximum Force 0.002007 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.014958 0.001800 NO RMS Displacement 0.004804 0.001200 NO Predicted change in Energy=-5.577281D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712942 -0.166045 0.072228 2 1 0 0.390020 -0.591371 1.015647 3 1 0 0.619804 -0.933646 -0.687267 4 6 0 -0.199775 1.030629 -0.283953 5 1 0 -0.069251 1.811879 0.461551 6 1 0 0.128560 1.452281 -1.230308 7 6 0 -1.674176 0.706089 -0.382184 8 1 0 -2.298189 1.548324 -0.628535 9 6 0 2.154468 0.269465 0.184167 10 1 0 2.366949 0.969298 0.974637 11 6 0 -2.236304 -0.470713 -0.201643 12 1 0 -1.674547 -1.350901 0.044164 13 1 0 -3.299579 -0.601059 -0.295570 14 6 0 3.121125 -0.118231 -0.620059 15 1 0 4.129167 0.232333 -0.505106 16 1 0 2.945897 -0.808070 -1.425125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084075 0.000000 3 H 1.083845 1.752104 0.000000 4 C 1.546592 2.160486 2.166275 0.000000 5 H 2.162309 2.508697 3.054913 1.087734 0.000000 6 H 2.158028 3.047817 2.495769 1.086822 1.740927 7 C 2.581751 2.810381 2.836222 1.512889 2.123782 8 H 3.535115 3.808950 3.831229 2.188627 2.495179 9 C 1.510032 2.132058 2.135900 2.518128 2.720461 10 H 2.199793 2.519051 3.071749 2.859351 2.628359 11 C 2.977562 2.897228 2.933853 2.531452 3.216547 12 H 2.665478 2.404808 2.444001 2.820336 3.571326 13 H 4.052756 3.915677 3.952923 3.503045 4.102502 14 C 2.506171 3.218435 2.631734 3.530046 3.882486 15 H 3.487494 4.119757 3.702474 4.407485 4.588693 16 H 2.764119 3.540738 2.443545 3.818159 4.417555 6 7 8 9 10 6 H 0.000000 7 C 2.127434 0.000000 8 H 2.502093 1.076774 0.000000 9 C 2.739361 3.894857 4.703416 0.000000 10 H 3.178906 4.270941 4.966785 1.076920 0.000000 11 C 3.216930 1.316603 2.064601 4.469406 4.964596 12 H 3.568376 2.100709 3.040881 4.160114 4.752136 13 H 4.103910 2.087599 2.394472 5.543879 6.015729 14 C 3.434291 4.871447 5.669783 1.315870 2.072331 15 H 4.244884 5.823946 6.561857 2.091868 2.416230 16 H 3.617254 4.972472 5.804101 2.092191 3.041886 11 12 13 14 15 11 C 0.000000 12 H 1.072718 0.000000 13 H 1.075345 1.821650 0.000000 14 C 5.385291 4.995912 6.447003 0.000000 15 H 6.411363 6.040813 7.478282 1.073433 0.000000 16 H 5.335347 4.878727 6.350174 1.074576 1.824555 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 0.404198 -0.358014 0.284188 2 1 0 0.086219 -0.790647 1.225961 3 1 0 0.331761 -1.127282 -0.475877 4 6 0 -0.533070 0.818246 -0.076209 5 1 0 -0.423490 1.601992 0.670049 6 1 0 -0.209583 1.247327 -1.020893 7 6 0 -1.999428 0.461154 -0.181630 8 1 0 -2.640746 1.289428 -0.430858 9 6 0 1.835165 0.109289 0.403176 10 1 0 2.028267 0.813440 1.194782 11 6 0 -2.536216 -0.727859 -0.004008 12 1 0 -1.956295 -1.595456 0.244369 13 1 0 -3.595876 -0.881700 -0.103103 14 6 0 2.814050 -0.256680 -0.396426 15 1 0 3.813512 0.116095 -0.276536 16 1 0 2.658042 -0.950011 -1.202445 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5289916 1.5413053 1.4511142 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 215.3016948377 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) = -231.690947615 A.U. after 10 cycles Convg = 0.3692D-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 0.000287728 0.000920075 -0.001659525 2 1 -0.000674358 -0.000091188 0.001116927 3 1 -0.000197421 0.000098769 -0.000142101 4 6 0.000541937 -0.000741309 0.000469682 5 1 0.000191787 -0.000116511 0.000107450 6 1 0.000351551 -0.000459751 0.000181203 7 6 -0.000340278 -0.000404180 0.000057045 8 1 -0.000018481 0.000040487 -0.000015879 9 6 -0.000605962 0.001588522 -0.000627876 10 1 0.000200478 -0.000493241 0.000461982 11 6 -0.001155941 -0.000044703 -0.000181215 12 1 -0.000138182 0.000001708 -0.000003144 13 1 0.001433294 0.000225107 0.000143726 14 6 0.000242860 -0.000604471 0.000135435 15 1 -0.000111580 0.000179232 -0.000067235 16 1 -0.000007431 -0.000098545 0.000023524 ------------------------------------------------------------------- Cartesian Forces: Max 0.001659525 RMS 0.000559775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001845619 RMS 0.000366175 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 6 8 9 11 10 12 13 14 15 16 Trust test= 1.83D-01 RLast= 5.22D-02 DXMaxT set to 5.00D-02 Eigenvalues --- 0.00230 0.00592 0.00620 0.01683 0.01993 Eigenvalues --- 0.03194 0.03196 0.03675 0.03803 0.04568 Eigenvalues --- 0.05011 0.05210 0.05300 0.09255 0.10396 Eigenvalues --- 0.12662 0.13024 0.15092 0.15958 0.15999 Eigenvalues --- 0.16001 0.16020 0.16075 0.21209 0.21702 Eigenvalues --- 0.21932 0.21991 0.26699 0.30252 0.31232 Eigenvalues --- 0.34301 0.35074 0.35077 0.35392 0.35707 Eigenvalues --- 0.36397 0.36432 0.36678 0.36832 0.36929 Eigenvalues --- 0.62699 0.768601000.000001000.000001000.00000 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=-1.05536693D-05. Quartic linear search produced a step of -0.44403. Iteration 1 RMS(Cart)= 0.00230669 RMS(Int)= 0.00000989 Iteration 2 RMS(Cart)= 0.00001417 RMS(Int)= 0.00000480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04860 0.00121 -0.00045 0.00411 0.00365 2.05226 R2 2.04817 0.00005 0.00002 0.00000 0.00001 2.04818 R3 2.92263 -0.00185 -0.00492 -0.00083 -0.00575 2.91688 R4 2.85355 -0.00011 -0.00006 -0.00033 -0.00040 2.85315 R5 2.05552 0.00001 0.00006 -0.00005 0.00001 2.05553 R6 2.05380 -0.00023 -0.00066 0.00022 -0.00044 2.05336 R7 2.85895 0.00025 0.00035 0.00015 0.00050 2.85945 R8 2.03481 0.00005 0.00037 -0.00026 0.00011 2.03491 R9 2.48802 -0.00023 -0.00023 -0.00002 -0.00025 2.48777 R10 2.03508 0.00006 0.00012 -0.00005 0.00007 2.03515 R11 2.48663 0.00019 0.00009 0.00036 0.00044 2.48708 R12 2.02714 -0.00007 0.00008 -0.00020 -0.00012 2.02702 R13 2.03211 -0.00146 -0.00375 0.00074 -0.00301 2.02909 R14 2.02849 -0.00005 -0.00006 -0.00003 -0.00009 2.02840 R15 2.03065 0.00005 0.00016 -0.00008 0.00008 2.03074 A1 1.88216 0.00011 0.00271 -0.00133 0.00138 1.88355 A2 1.90519 -0.00028 -0.00215 -0.00044 -0.00258 1.90261 A3 1.91029 0.00029 0.00013 0.00035 0.00049 1.91077 A4 1.91335 -0.00004 -0.00043 0.00011 -0.00032 1.91302 A5 1.91584 0.00025 0.00138 0.00053 0.00191 1.91775 A6 1.93616 -0.00032 -0.00156 0.00072 -0.00084 1.93532 A7 1.90400 -0.00018 -0.00045 -0.00028 -0.00072 1.90328 A8 1.89910 -0.00053 -0.00354 0.00012 -0.00342 1.89568 A9 2.00877 0.00023 0.00137 -0.00055 0.00082 2.00959 A10 1.85656 0.00016 0.00101 -0.00010 0.00091 1.85746 A11 1.89180 0.00007 0.00048 0.00073 0.00121 1.89301 A12 1.89770 0.00025 0.00114 0.00011 0.00125 1.89895 A13 1.99527 -0.00008 -0.00038 0.00012 -0.00026 1.99501 A14 2.21296 0.00015 0.00035 0.00006 0.00041 2.21336 A15 2.07496 -0.00007 0.00003 -0.00017 -0.00015 2.07481 A16 2.01550 0.00018 0.00065 0.00013 0.00078 2.01628 A17 2.17853 -0.00023 -0.00100 0.00026 -0.00073 2.17780 A18 2.08878 0.00007 0.00051 -0.00027 0.00025 2.08903 A19 2.14270 0.00019 -0.00062 0.00128 0.00065 2.14335 A20 2.11592 -0.00014 -0.00059 0.00002 -0.00056 2.11536 A21 2.02456 -0.00005 0.00121 -0.00130 -0.00009 2.02448 A22 2.12727 -0.00009 -0.00007 -0.00031 -0.00035 2.12692 A23 2.12614 0.00003 0.00045 -0.00034 0.00013 2.12628 A24 2.02976 0.00006 -0.00041 0.00062 0.00023 2.02999 D1 1.12330 0.00011 -0.00085 0.00103 0.00018 1.12348 D2 -3.14124 -0.00008 -0.00183 0.00083 -0.00100 3.14094 D3 -1.00700 0.00000 -0.00210 0.00068 -0.00143 -1.00843 D4 -3.10179 0.00006 0.00092 -0.00077 0.00015 -3.10165 D5 -1.08316 -0.00013 -0.00006 -0.00098 -0.00103 -1.08419 D6 1.05109 -0.00006 -0.00033 -0.00113 -0.00146 1.04963 D7 -0.98310 0.00014 0.00135 0.00043 0.00178 -0.98132 D8 1.03554 -0.00005 0.00037 0.00023 0.00060 1.03614 D9 -3.11340 0.00003 0.00010 0.00008 0.00017 -3.11323 D10 -0.98825 0.00048 0.00679 0.00398 0.01077 -0.97748 D11 2.18317 0.00010 -0.00416 -0.00084 -0.00500 2.17817 D12 -3.05082 0.00002 0.00258 0.00507 0.00766 -3.04317 D13 0.12060 -0.00035 -0.00837 0.00025 -0.00812 0.11249 D14 1.11513 0.00012 0.00322 0.00411 0.00734 1.12247 D15 -1.99663 -0.00026 -0.00773 -0.00070 -0.00843 -2.00506 D16 3.13936 0.00011 0.00118 -0.00011 0.00106 3.14042 D17 -0.00421 0.00010 0.00132 -0.00023 0.00109 -0.00312 D18 1.00249 0.00013 0.00044 0.00007 0.00051 1.00300 D19 -2.14108 0.00013 0.00058 -0.00005 0.00054 -2.14055 D20 -1.00883 -0.00023 -0.00161 -0.00025 -0.00187 -1.01070 D21 2.13078 -0.00023 -0.00147 -0.00038 -0.00184 2.12894 D22 0.00062 0.00001 -0.00009 0.00027 0.00018 0.00081 D23 -3.13988 -0.00002 -0.00066 0.00015 -0.00051 -3.14039 D24 3.14016 0.00001 0.00006 0.00014 0.00021 3.14037 D25 -0.00034 -0.00002 -0.00051 0.00002 -0.00049 -0.00083 D26 3.12653 0.00002 -0.00105 0.00422 0.00317 3.12970 D27 -0.02133 0.00012 0.00772 -0.00124 0.00648 -0.01484 D28 0.01594 -0.00037 -0.01244 -0.00079 -0.01322 0.00271 D29 -3.13192 -0.00027 -0.00366 -0.00625 -0.00991 3.14135 Item Value Threshold Converged? Maximum Force 0.001846 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.008561 0.001800 NO RMS Displacement 0.002307 0.001200 NO Predicted change in Energy=-2.287326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712693 -0.163984 0.069611 2 1 0 0.389149 -0.588760 1.015285 3 1 0 0.618434 -0.931152 -0.690195 4 6 0 -0.199662 1.029876 -0.283724 5 1 0 -0.067644 1.810534 0.462148 6 1 0 0.129945 1.450138 -1.229990 7 6 0 -1.674312 0.705123 -0.381614 8 1 0 -2.298315 1.547565 -0.627532 9 6 0 2.153293 0.273995 0.181026 10 1 0 2.367183 0.967828 0.976439 11 6 0 -2.236664 -0.471466 -0.201352 12 1 0 -1.675734 -1.352176 0.044195 13 1 0 -3.298531 -0.600616 -0.294615 14 6 0 3.121346 -0.118574 -0.619531 15 1 0 4.129398 0.231561 -0.503803 16 1 0 2.946530 -0.809629 -1.423702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086008 0.000000 3 H 1.083853 1.754555 0.000000 4 C 1.543548 2.157337 2.163361 0.000000 5 H 2.159105 2.504243 3.052120 1.087741 0.000000 6 H 2.152661 3.043936 2.490089 1.086591 1.741338 7 C 2.580067 2.807727 2.833603 1.513155 2.124912 8 H 3.532927 3.805941 3.828236 2.188732 2.496487 9 C 1.509823 2.133668 2.137100 2.514706 2.715243 10 H 2.200153 2.517359 3.072770 2.860168 2.627362 11 C 2.977696 2.896352 2.932893 2.531835 3.217515 12 H 2.667777 2.406151 2.445363 2.821434 3.572586 13 H 4.051324 3.913434 3.950741 3.501658 4.101825 14 C 2.505711 3.218477 2.632460 3.529986 3.880869 15 H 3.486994 4.119468 3.703176 4.407551 4.587088 16 H 2.763488 3.540853 2.443938 3.818620 4.416665 6 7 8 9 10 6 H 0.000000 7 C 2.128411 0.000000 8 H 2.503775 1.076830 0.000000 9 C 2.732804 3.892685 4.700272 0.000000 10 H 3.179024 4.271652 4.967463 1.076956 0.000000 11 C 3.217373 1.316471 2.064441 4.469188 4.965296 12 H 3.568891 2.100903 3.040940 4.162284 4.753597 13 H 4.103043 2.085812 2.392895 5.541982 6.014642 14 C 3.432492 4.871696 5.669992 1.316104 2.072716 15 H 4.243573 5.824281 6.562215 2.091837 2.416321 16 H 3.616244 4.973189 5.805053 2.092515 3.042314 11 12 13 14 15 11 C 0.000000 12 H 1.072653 0.000000 13 H 1.073751 1.820193 0.000000 14 C 5.385877 4.997428 6.446143 0.000000 15 H 6.411900 6.042192 7.477326 1.073385 0.000000 16 H 5.336103 4.880001 6.349749 1.074621 1.824683 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 0.403850 -0.355922 0.282930 2 1 0 0.084773 -0.785730 1.227847 3 1 0 0.330108 -1.126463 -0.475731 4 6 0 -0.532348 0.817174 -0.077513 5 1 0 -0.421076 1.601993 0.667376 6 1 0 -0.207108 1.242599 -1.022983 7 6 0 -1.999097 0.460336 -0.182165 8 1 0 -2.639946 1.288562 -0.432999 9 6 0 1.834036 0.113404 0.400698 10 1 0 2.028788 0.813291 1.195723 11 6 0 -2.536733 -0.727806 -0.002277 12 1 0 -1.958111 -1.595659 0.247948 13 1 0 -3.595064 -0.880131 -0.100629 14 6 0 2.814433 -0.259679 -0.394135 15 1 0 3.814059 0.112456 -0.274053 16 1 0 2.658730 -0.955959 -1.197727 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5517848 1.5416342 1.4513377 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 215.3568742590 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) = -231.690970123 A.U. after 9 cycles Convg = 0.5506D-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 0.000027246 -0.000052879 -0.000012612 2 1 0.000041491 0.000044210 -0.000047145 3 1 0.000016506 -0.000012155 0.000011883 4 6 -0.000024491 0.000027377 -0.000005417 5 1 -0.000023982 0.000004192 -0.000009417 6 1 -0.000006237 -0.000015388 0.000007641 7 6 -0.000047705 0.000022555 -0.000001046 8 1 -0.000006954 0.000001459 0.000001639 9 6 0.000065582 -0.000096761 0.000052631 10 1 0.000002689 0.000009296 -0.000016528 11 6 -0.000171341 -0.000005198 -0.000020731 12 1 -0.000028528 -0.000011940 -0.000000030 13 1 0.000255057 0.000035526 0.000019064 14 6 -0.000046867 0.000005251 -0.000000072 15 1 -0.000026303 0.000035855 0.000011253 16 1 -0.000026163 0.000008602 0.000008887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255057 RMS 0.000052995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000258163 RMS 0.000040306 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 6 8 9 11 10 12 13 14 15 16 17 Trust test= 9.84D-01 RLast= 2.87D-02 DXMaxT set to 7.07D-02 Eigenvalues --- 0.00230 0.00589 0.00603 0.01683 0.02352 Eigenvalues --- 0.03193 0.03196 0.03618 0.03804 0.04592 Eigenvalues --- 0.05134 0.05247 0.05306 0.09298 0.10424 Eigenvalues --- 0.12676 0.12968 0.14861 0.15953 0.15991 Eigenvalues --- 0.16002 0.16015 0.16135 0.21321 0.21861 Eigenvalues --- 0.21978 0.22163 0.27531 0.30339 0.31523 Eigenvalues --- 0.35070 0.35233 0.35592 0.35928 0.36345 Eigenvalues --- 0.36422 0.36652 0.36786 0.36832 0.38638 Eigenvalues --- 0.62738 0.783561000.000001000.000001000.00000 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=-5.70191584D-07. Quartic linear search produced a step of -0.01999. Iteration 1 RMS(Cart)= 0.00113122 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05226 -0.00007 -0.00007 -0.00013 -0.00020 2.05206 R2 2.04818 0.00000 0.00000 0.00000 0.00000 2.04818 R3 2.91688 0.00008 0.00011 0.00022 0.00034 2.91722 R4 2.85315 -0.00004 0.00001 -0.00008 -0.00007 2.85308 R5 2.05553 -0.00001 0.00000 -0.00001 -0.00001 2.05552 R6 2.05336 -0.00001 0.00001 -0.00006 -0.00006 2.05330 R7 2.85945 -0.00001 -0.00001 -0.00002 -0.00003 2.85942 R8 2.03491 0.00000 0.00000 0.00002 0.00002 2.03493 R9 2.48777 -0.00004 0.00001 -0.00006 -0.00005 2.48772 R10 2.03515 -0.00001 0.00000 -0.00001 -0.00001 2.03514 R11 2.48708 -0.00010 -0.00001 -0.00011 -0.00012 2.48696 R12 2.02702 -0.00001 0.00000 -0.00001 -0.00001 2.02701 R13 2.02909 -0.00026 0.00006 -0.00076 -0.00070 2.02840 R14 2.02840 -0.00001 0.00000 -0.00003 -0.00003 2.02838 R15 2.03074 -0.00001 0.00000 -0.00002 -0.00002 2.03072 A1 1.88355 0.00000 -0.00003 0.00016 0.00013 1.88367 A2 1.90261 0.00001 0.00005 -0.00004 0.00001 1.90263 A3 1.91077 -0.00002 -0.00001 -0.00015 -0.00016 1.91061 A4 1.91302 0.00001 0.00001 0.00016 0.00017 1.91319 A5 1.91775 -0.00001 -0.00004 0.00002 -0.00001 1.91774 A6 1.93532 0.00000 0.00002 -0.00014 -0.00013 1.93519 A7 1.90328 0.00001 0.00001 0.00017 0.00018 1.90346 A8 1.89568 -0.00002 0.00007 -0.00025 -0.00018 1.89550 A9 2.00959 0.00004 -0.00002 0.00022 0.00020 2.00979 A10 1.85746 0.00001 -0.00002 0.00005 0.00004 1.85750 A11 1.89301 -0.00003 -0.00002 -0.00015 -0.00017 1.89284 A12 1.89895 -0.00001 -0.00002 -0.00005 -0.00007 1.89887 A13 1.99501 0.00002 0.00001 0.00006 0.00006 1.99507 A14 2.21336 -0.00002 -0.00001 -0.00009 -0.00010 2.21326 A15 2.07481 0.00001 0.00000 0.00003 0.00003 2.07484 A16 2.01628 0.00003 -0.00002 0.00014 0.00013 2.01640 A17 2.17780 -0.00004 0.00001 -0.00020 -0.00018 2.17761 A18 2.08903 0.00001 0.00000 0.00005 0.00004 2.08907 A19 2.14335 0.00004 -0.00001 0.00020 0.00019 2.14354 A20 2.11536 -0.00003 0.00001 -0.00017 -0.00015 2.11521 A21 2.02448 -0.00002 0.00000 -0.00004 -0.00004 2.02444 A22 2.12692 -0.00003 0.00001 -0.00018 -0.00017 2.12674 A23 2.12628 -0.00001 0.00000 -0.00006 -0.00006 2.12621 A24 2.02999 0.00004 0.00000 0.00024 0.00024 2.03022 D1 1.12348 -0.00001 0.00000 0.00003 0.00003 1.12351 D2 3.14094 -0.00001 0.00002 0.00005 0.00007 3.14100 D3 -1.00843 -0.00001 0.00003 -0.00006 -0.00003 -1.00846 D4 -3.10165 0.00000 0.00000 0.00029 0.00029 -3.10136 D5 -1.08419 0.00001 0.00002 0.00030 0.00033 -1.08386 D6 1.04963 0.00001 0.00003 0.00020 0.00023 1.04986 D7 -0.98132 0.00000 -0.00004 0.00033 0.00030 -0.98102 D8 1.03614 0.00001 -0.00001 0.00035 0.00034 1.03648 D9 -3.11323 0.00001 0.00000 0.00024 0.00024 -3.11299 D10 -0.97748 -0.00001 -0.00022 0.00163 0.00142 -0.97606 D11 2.17817 0.00002 0.00010 0.00255 0.00265 2.18082 D12 -3.04317 0.00000 -0.00015 0.00152 0.00137 -3.04180 D13 0.11249 0.00004 0.00016 0.00243 0.00260 0.11508 D14 1.12247 -0.00001 -0.00015 0.00140 0.00125 1.12372 D15 -2.00506 0.00002 0.00017 0.00231 0.00248 -2.00258 D16 3.14042 0.00001 -0.00002 -0.00012 -0.00014 3.14028 D17 -0.00312 0.00000 -0.00002 -0.00017 -0.00020 -0.00332 D18 1.00300 -0.00001 -0.00001 -0.00038 -0.00039 1.00261 D19 -2.14055 -0.00001 -0.00001 -0.00043 -0.00044 -2.14099 D20 -1.01070 0.00000 0.00004 -0.00034 -0.00030 -1.01100 D21 2.12894 0.00000 0.00004 -0.00039 -0.00035 2.12859 D22 0.00081 0.00000 0.00000 0.00005 0.00005 0.00086 D23 -3.14039 0.00000 0.00001 0.00005 0.00006 -3.14033 D24 3.14037 0.00000 0.00000 0.00000 0.00000 3.14036 D25 -0.00083 0.00000 0.00001 0.00000 0.00001 -0.00082 D26 3.12970 -0.00004 -0.00006 -0.00113 -0.00119 3.12851 D27 -0.01484 -0.00001 -0.00013 -0.00064 -0.00077 -0.01561 D28 0.00271 -0.00001 0.00026 -0.00018 0.00008 0.00279 D29 3.14135 0.00002 0.00020 0.00031 0.00051 -3.14133 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003442 0.001800 NO RMS Displacement 0.001131 0.001200 YES Predicted change in Energy=-2.945434D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712787 -0.164669 0.070221 2 1 0 0.389067 -0.588794 1.016004 3 1 0 0.618752 -0.932240 -0.689204 4 6 0 -0.199343 1.029349 -0.283949 5 1 0 -0.067338 1.810519 0.461379 6 1 0 0.130576 1.448799 -1.230433 7 6 0 -1.674100 0.705182 -0.381940 8 1 0 -2.297772 1.547757 -0.628285 9 6 0 2.153341 0.273266 0.181887 10 1 0 2.367381 0.966496 0.977777 11 6 0 -2.236841 -0.471139 -0.201338 12 1 0 -1.676406 -1.352039 0.044634 13 1 0 -3.298384 -0.599787 -0.294745 14 6 0 3.120911 -0.117746 -0.619914 15 1 0 4.128742 0.233116 -0.504601 16 1 0 2.945735 -0.807807 -1.424848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085902 0.000000 3 H 1.083851 1.754550 0.000000 4 C 1.543728 2.157427 2.163641 0.000000 5 H 2.159391 2.504520 3.052424 1.087735 0.000000 6 H 2.152661 3.043860 2.490099 1.086562 1.741333 7 C 2.580372 2.808074 2.834208 1.513141 2.124769 8 H 3.533239 3.806263 3.828865 2.188771 2.496247 9 C 1.509786 2.133439 2.137056 2.514714 2.715268 10 H 2.200199 2.516766 3.072740 2.860765 2.628098 11 C 2.977914 2.896750 2.933435 2.531736 3.217437 12 H 2.668097 2.406716 2.445915 2.821470 3.572752 13 H 4.051175 3.913500 3.950959 3.501179 4.101336 14 C 2.505504 3.218864 2.632300 3.528851 3.879734 15 H 3.486747 4.119823 3.702994 4.406245 4.585674 16 H 2.763135 3.541508 2.443666 3.816846 4.414986 6 7 8 9 10 6 H 0.000000 7 C 2.128324 0.000000 8 H 2.503847 1.076840 0.000000 9 C 2.732783 3.892783 4.700331 0.000000 10 H 3.179954 4.272082 4.967992 1.076951 0.000000 11 C 3.217120 1.316444 2.064446 4.469306 4.965478 12 H 3.568708 2.100983 3.041009 4.162622 4.753796 13 H 4.102436 2.085388 2.392575 5.541724 6.014436 14 C 3.430583 4.870932 5.668871 1.316042 2.072681 15 H 4.241468 5.823304 6.560767 2.091671 2.416130 16 H 3.613197 4.971888 5.803237 2.092416 3.042245 11 12 13 14 15 11 C 0.000000 12 H 1.072649 0.000000 13 H 1.073382 1.819856 0.000000 14 C 5.385685 4.997935 6.445576 0.000000 15 H 6.411598 6.042691 7.476628 1.073370 0.000000 16 H 5.335674 4.880549 6.348971 1.074611 1.824796 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 0.403937 -0.356816 0.283130 2 1 0 0.084690 -0.786829 1.227773 3 1 0 0.330331 -1.127046 -0.475857 4 6 0 -0.531970 0.816842 -0.077011 5 1 0 -0.420625 1.601474 0.668055 6 1 0 -0.206420 1.242314 -1.022318 7 6 0 -1.998869 0.460788 -0.182019 8 1 0 -2.639343 1.289431 -0.432476 9 6 0 1.834116 0.112255 0.401508 10 1 0 2.029120 0.810793 1.197650 11 6 0 -2.536977 -0.727222 -0.002864 12 1 0 -1.958895 -1.595548 0.246948 13 1 0 -3.595010 -0.878871 -0.101444 14 6 0 2.813935 -0.258616 -0.394970 15 1 0 3.813359 0.114058 -0.275014 16 1 0 2.657763 -0.953156 -1.199963 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5512085 1.5417076 1.4515999 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 215.3614709974 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) = -231.690970449 A.U. after 8 cycles Convg = 0.6772D-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 -0.000007774 0.000011045 0.000014117 2 1 -0.000012031 0.000001407 0.000000067 3 1 -0.000005165 0.000002507 0.000008283 4 6 0.000004285 -0.000003666 -0.000012710 5 1 0.000011965 -0.000008655 -0.000001469 6 1 0.000004940 0.000004476 -0.000005058 7 6 0.000005400 -0.000007213 0.000001684 8 1 0.000002284 -0.000004033 0.000004146 9 6 -0.000003059 0.000001056 0.000003648 10 1 0.000000787 -0.000010356 0.000001050 11 6 0.000023397 0.000010334 -0.000001356 12 1 -0.000004160 -0.000000292 0.000000410 13 1 -0.000023043 -0.000010659 -0.000001313 14 6 0.000008858 0.000012435 -0.000022275 15 1 -0.000000130 -0.000000657 0.000006317 16 1 -0.000006554 0.000002270 0.000004459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023397 RMS 0.000008571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026466 RMS 0.000007480 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 6 8 9 11 10 12 13 14 15 16 17 18 Trust test= 1.11D+00 RLast= 5.46D-03 DXMaxT set to 7.07D-02 Eigenvalues --- 0.00229 0.00406 0.00594 0.01683 0.02319 Eigenvalues --- 0.03193 0.03196 0.03673 0.03812 0.04703 Eigenvalues --- 0.05167 0.05285 0.05317 0.09317 0.10493 Eigenvalues --- 0.12677 0.13109 0.14664 0.15928 0.15988 Eigenvalues --- 0.16002 0.16062 0.16196 0.21532 0.21852 Eigenvalues --- 0.21974 0.22658 0.28497 0.30359 0.31738 Eigenvalues --- 0.35068 0.35202 0.35584 0.35856 0.36357 Eigenvalues --- 0.36523 0.36673 0.36811 0.36878 0.42992 Eigenvalues --- 0.62836 0.788241000.000001000.000001000.00000 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=-1.19745406D-07. Quartic linear search produced a step of 0.12246. Iteration 1 RMS(Cart)= 0.00100248 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05206 0.00000 -0.00002 -0.00003 -0.00005 2.05200 R2 2.04818 -0.00001 0.00000 -0.00003 -0.00003 2.04815 R3 2.91722 -0.00003 0.00004 -0.00009 -0.00004 2.91718 R4 2.85308 0.00000 -0.00001 0.00000 -0.00001 2.85308 R5 2.05552 -0.00001 0.00000 -0.00002 -0.00002 2.05550 R6 2.05330 0.00001 -0.00001 0.00003 0.00002 2.05332 R7 2.85942 0.00000 0.00000 -0.00001 -0.00001 2.85941 R8 2.03493 -0.00001 0.00000 -0.00002 -0.00002 2.03491 R9 2.48772 0.00000 -0.00001 0.00000 -0.00001 2.48771 R10 2.03514 -0.00001 0.00000 -0.00002 -0.00002 2.03512 R11 2.48696 0.00000 -0.00001 0.00001 0.00000 2.48696 R12 2.02701 0.00000 0.00000 -0.00001 -0.00001 2.02700 R13 2.02840 0.00002 -0.00009 0.00004 -0.00004 2.02835 R14 2.02838 0.00000 0.00000 0.00000 0.00000 2.02837 R15 2.03072 0.00000 0.00000 -0.00002 -0.00002 2.03070 A1 1.88367 0.00000 0.00002 -0.00005 -0.00003 1.88364 A2 1.90263 0.00000 0.00000 0.00005 0.00005 1.90268 A3 1.91061 0.00001 -0.00002 0.00014 0.00012 1.91073 A4 1.91319 -0.00001 0.00002 -0.00010 -0.00008 1.91312 A5 1.91774 0.00001 0.00000 0.00002 0.00001 1.91775 A6 1.93519 -0.00001 -0.00002 -0.00006 -0.00008 1.93511 A7 1.90346 -0.00001 0.00002 -0.00011 -0.00009 1.90337 A8 1.89550 0.00001 -0.00002 0.00005 0.00003 1.89553 A9 2.00979 -0.00002 0.00002 -0.00010 -0.00007 2.00971 A10 1.85750 0.00000 0.00000 0.00000 0.00001 1.85751 A11 1.89284 0.00002 -0.00002 0.00009 0.00007 1.89291 A12 1.89887 0.00001 -0.00001 0.00007 0.00006 1.89894 A13 1.99507 0.00000 0.00001 0.00001 0.00002 1.99510 A14 2.21326 0.00000 -0.00001 -0.00002 -0.00003 2.21323 A15 2.07484 0.00000 0.00000 0.00001 0.00001 2.07486 A16 2.01640 0.00000 0.00002 0.00001 0.00002 2.01643 A17 2.17761 0.00000 -0.00002 -0.00001 -0.00003 2.17759 A18 2.08907 0.00000 0.00001 -0.00001 0.00000 2.08907 A19 2.14354 0.00000 0.00002 0.00004 0.00007 2.14361 A20 2.11521 0.00001 -0.00002 0.00003 0.00002 2.11522 A21 2.02444 -0.00001 0.00000 -0.00008 -0.00008 2.02436 A22 2.12674 0.00000 -0.00002 -0.00003 -0.00005 2.12669 A23 2.12621 -0.00001 -0.00001 -0.00006 -0.00007 2.12614 A24 2.03022 0.00001 0.00003 0.00009 0.00012 2.03034 D1 1.12351 0.00001 0.00000 0.00019 0.00019 1.12370 D2 3.14100 0.00000 0.00001 0.00016 0.00017 3.14117 D3 -1.00846 0.00000 0.00000 0.00022 0.00022 -1.00824 D4 -3.10136 0.00000 0.00004 0.00011 0.00014 -3.10122 D5 -1.08386 0.00000 0.00004 0.00008 0.00012 -1.08374 D6 1.04986 0.00000 0.00003 0.00014 0.00017 1.05003 D7 -0.98102 0.00000 0.00004 0.00002 0.00006 -0.98096 D8 1.03648 0.00000 0.00004 -0.00001 0.00004 1.03651 D9 -3.11299 0.00000 0.00003 0.00006 0.00009 -3.11290 D10 -0.97606 0.00001 0.00017 0.00173 0.00190 -0.97416 D11 2.18082 0.00001 0.00032 0.00192 0.00225 2.18306 D12 -3.04180 0.00000 0.00017 0.00169 0.00186 -3.03994 D13 0.11508 0.00000 0.00032 0.00189 0.00220 0.11728 D14 1.12372 0.00001 0.00015 0.00184 0.00200 1.12572 D15 -2.00258 0.00001 0.00030 0.00204 0.00234 -2.00025 D16 3.14028 -0.00001 -0.00002 -0.00035 -0.00037 3.13991 D17 -0.00332 -0.00001 -0.00002 -0.00035 -0.00037 -0.00369 D18 1.00261 0.00001 -0.00005 -0.00021 -0.00026 1.00236 D19 -2.14099 0.00001 -0.00005 -0.00021 -0.00026 -2.14125 D20 -1.01100 0.00000 -0.00004 -0.00030 -0.00033 -1.01134 D21 2.12859 0.00000 -0.00004 -0.00030 -0.00034 2.12824 D22 0.00086 0.00000 0.00001 0.00003 0.00003 0.00089 D23 -3.14033 0.00000 0.00001 0.00003 0.00004 -3.14029 D24 3.14036 0.00000 0.00000 0.00003 0.00003 3.14039 D25 -0.00082 0.00000 0.00000 0.00003 0.00004 -0.00079 D26 3.12851 0.00000 -0.00015 -0.00012 -0.00027 3.12824 D27 -0.01561 0.00000 -0.00009 -0.00022 -0.00031 -0.01593 D28 0.00279 0.00000 0.00001 0.00008 0.00009 0.00288 D29 -3.14133 0.00000 0.00006 -0.00002 0.00004 -3.14129 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003454 0.001800 NO RMS Displacement 0.001003 0.001200 YES Predicted change in Energy=-6.384067D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712694 -0.164951 0.070838 2 1 0 0.388609 -0.588514 1.016714 3 1 0 0.618638 -0.932874 -0.688207 4 6 0 -0.199021 1.029074 -0.284275 5 1 0 -0.066871 1.810631 0.460605 6 1 0 0.131185 1.447852 -1.230968 7 6 0 -1.673826 0.705160 -0.382261 8 1 0 -2.297333 1.547754 -0.628915 9 6 0 2.153307 0.272774 0.182537 10 1 0 2.367692 0.964970 0.979217 11 6 0 -2.236762 -0.471011 -0.201319 12 1 0 -1.676551 -1.351949 0.044997 13 1 0 -3.298291 -0.599541 -0.294780 14 6 0 3.120471 -0.116994 -0.620355 15 1 0 4.128305 0.233862 -0.505080 16 1 0 2.944862 -0.805979 -1.426103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085873 0.000000 3 H 1.083836 1.754495 0.000000 4 C 1.543705 2.157423 2.163554 0.000000 5 H 2.159297 2.504519 3.052296 1.087723 0.000000 6 H 2.152669 3.043867 2.489991 1.086572 1.741337 7 C 2.580284 2.807910 2.834105 1.513133 2.124804 8 H 3.533167 3.806050 3.828827 2.188771 2.496221 9 C 1.509783 2.133501 2.137051 2.514626 2.715053 10 H 2.200203 2.516245 3.072670 2.861561 2.628915 11 C 2.977757 2.896547 2.933204 2.531705 3.217525 12 H 2.667981 2.406648 2.445629 2.821487 3.572914 13 H 4.050993 3.913230 3.950726 3.501139 4.101416 14 C 2.505481 3.219534 2.632381 3.527810 3.878577 15 H 3.486708 4.120375 3.703049 4.405322 4.584567 16 H 2.763028 3.542468 2.443750 3.815127 4.413259 6 7 8 9 10 6 H 0.000000 7 C 2.128370 0.000000 8 H 2.504026 1.076830 0.000000 9 C 2.732724 3.892672 4.700236 0.000000 10 H 3.181203 4.272585 4.968720 1.076938 0.000000 11 C 3.217046 1.316441 2.064442 4.469146 4.965552 12 H 3.568596 2.101013 3.041020 4.162505 4.753607 13 H 4.102386 2.085374 2.392580 5.541542 6.014493 14 C 3.428909 4.870103 5.667808 1.316040 2.072668 15 H 4.240006 5.822536 6.559762 2.091639 2.416074 16 H 3.610348 4.970455 5.801395 2.092365 3.042195 11 12 13 14 15 11 C 0.000000 12 H 1.072642 0.000000 13 H 1.073359 1.819783 0.000000 14 C 5.385245 4.997922 6.445103 0.000000 15 H 6.411178 6.042660 7.476170 1.073368 0.000000 16 H 5.334935 4.880541 6.348187 1.074602 1.824854 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 0.403811 -0.357359 0.283407 2 1 0 0.084177 -0.787589 1.227788 3 1 0 0.330086 -1.127289 -0.475851 4 6 0 -0.531575 0.816711 -0.076643 5 1 0 -0.419988 1.601089 0.668637 6 1 0 -0.205715 1.242289 -1.021808 7 6 0 -1.998566 0.461142 -0.181896 8 1 0 -2.638803 1.290083 -0.431935 9 6 0 1.834102 0.111262 0.402165 10 1 0 2.029567 0.808079 1.199684 11 6 0 -2.536985 -0.726822 -0.003392 12 1 0 -1.959203 -1.595459 0.246004 13 1 0 -3.595024 -0.878165 -0.102117 14 6 0 2.813429 -0.257792 -0.395757 15 1 0 3.812898 0.114676 -0.275558 16 1 0 2.656709 -0.950567 -1.202151 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5494712 1.5419011 1.4519437 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 215.3679298600 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) = -231.690970537 A.U. after 8 cycles Convg = 0.6128D-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 0.000008579 0.000001355 -0.000010653 2 1 -0.000012071 0.000000875 0.000014739 3 1 0.000000079 -0.000007109 -0.000001597 4 6 0.000002363 0.000001478 0.000000245 5 1 0.000002025 0.000003838 -0.000000778 6 1 0.000001883 -0.000001976 0.000002430 7 6 0.000010855 -0.000005278 0.000003193 8 1 -0.000002788 -0.000000005 0.000000019 9 6 -0.000008632 0.000010154 -0.000001372 10 1 0.000001289 -0.000004913 0.000007288 11 6 0.000023011 0.000006677 -0.000000761 12 1 0.000006402 0.000000613 0.000000747 13 1 -0.000042739 -0.000006941 -0.000003167 14 6 0.000002278 0.000009715 -0.000004061 15 1 0.000003438 -0.000006221 -0.000002749 16 1 0.000004029 -0.000002263 -0.000003524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042739 RMS 0.000008872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043375 RMS 0.000006804 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 6 8 9 11 10 12 13 14 15 16 17 18 19 Trust test= 1.38D+00 RLast= 5.25D-03 DXMaxT set to 7.07D-02 Eigenvalues --- 0.00208 0.00236 0.00593 0.01683 0.02392 Eigenvalues --- 0.03194 0.03196 0.03673 0.03844 0.04773 Eigenvalues --- 0.05205 0.05297 0.05330 0.09315 0.10458 Eigenvalues --- 0.12687 0.13428 0.14886 0.15984 0.15996 Eigenvalues --- 0.16056 0.16154 0.16251 0.21607 0.21970 Eigenvalues --- 0.22078 0.23038 0.28575 0.30344 0.31705 Eigenvalues --- 0.35088 0.35205 0.35747 0.36012 0.36405 Eigenvalues --- 0.36521 0.36694 0.36827 0.36884 0.44209 Eigenvalues --- 0.62907 0.788591000.000001000.000001000.00000 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=-3.03861445D-08. Quartic linear search produced a step of 0.60699. Iteration 1 RMS(Cart)= 0.00092918 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05200 0.00002 -0.00003 0.00006 0.00003 2.05203 R2 2.04815 0.00001 -0.00002 0.00003 0.00002 2.04817 R3 2.91718 0.00000 -0.00003 0.00007 0.00004 2.91722 R4 2.85308 0.00000 0.00000 0.00002 0.00002 2.85309 R5 2.05550 0.00000 -0.00001 0.00002 0.00000 2.05550 R6 2.05332 0.00000 0.00001 -0.00002 -0.00001 2.05331 R7 2.85941 0.00001 -0.00001 0.00003 0.00002 2.85943 R8 2.03491 0.00000 -0.00001 0.00001 0.00000 2.03492 R9 2.48771 0.00000 0.00000 0.00001 0.00000 2.48772 R10 2.03512 0.00000 -0.00001 0.00001 0.00000 2.03512 R11 2.48696 0.00001 0.00000 0.00002 0.00001 2.48697 R12 2.02700 0.00000 -0.00001 0.00001 0.00001 2.02700 R13 2.02835 0.00004 -0.00003 0.00010 0.00008 2.02843 R14 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R15 2.03070 0.00000 -0.00001 0.00002 0.00001 2.03071 A1 1.88364 0.00000 -0.00002 0.00005 0.00003 1.88368 A2 1.90268 0.00000 0.00003 -0.00008 -0.00005 1.90263 A3 1.91073 0.00001 0.00007 -0.00001 0.00006 1.91080 A4 1.91312 0.00000 -0.00005 0.00007 0.00002 1.91314 A5 1.91775 0.00000 0.00001 0.00001 0.00002 1.91777 A6 1.93511 -0.00001 -0.00005 -0.00004 -0.00008 1.93503 A7 1.90337 0.00000 -0.00005 0.00007 0.00002 1.90339 A8 1.89553 0.00000 0.00002 -0.00009 -0.00007 1.89546 A9 2.00971 0.00000 -0.00005 0.00008 0.00003 2.00975 A10 1.85751 0.00000 0.00000 -0.00003 -0.00002 1.85748 A11 1.89291 0.00000 0.00004 -0.00001 0.00003 1.89294 A12 1.89894 0.00000 0.00004 -0.00003 0.00001 1.89895 A13 1.99510 0.00000 0.00001 -0.00001 0.00001 1.99510 A14 2.21323 0.00001 -0.00002 0.00005 0.00003 2.21326 A15 2.07486 -0.00001 0.00001 -0.00005 -0.00004 2.07481 A16 2.01643 0.00000 0.00002 0.00000 0.00001 2.01644 A17 2.17759 0.00000 -0.00002 -0.00001 -0.00003 2.17756 A18 2.08907 0.00000 0.00000 0.00002 0.00001 2.08908 A19 2.14361 -0.00001 0.00004 -0.00007 -0.00003 2.14358 A20 2.11522 0.00001 0.00001 0.00002 0.00003 2.11525 A21 2.02436 0.00000 -0.00005 0.00005 0.00000 2.02435 A22 2.12669 0.00001 -0.00003 0.00004 0.00001 2.12671 A23 2.12614 0.00000 -0.00004 0.00003 -0.00001 2.12613 A24 2.03034 -0.00001 0.00007 -0.00007 0.00000 2.03034 D1 1.12370 0.00000 0.00012 0.00003 0.00015 1.12384 D2 3.14117 0.00000 0.00010 -0.00001 0.00009 3.14126 D3 -1.00824 0.00000 0.00013 -0.00006 0.00007 -1.00817 D4 -3.10122 0.00000 0.00009 0.00008 0.00017 -3.10105 D5 -1.08374 0.00000 0.00007 0.00004 0.00011 -1.08363 D6 1.05003 0.00000 0.00010 -0.00001 0.00009 1.05012 D7 -0.98096 0.00000 0.00003 0.00012 0.00015 -0.98081 D8 1.03651 0.00000 0.00002 0.00008 0.00010 1.03661 D9 -3.11290 0.00000 0.00005 0.00002 0.00008 -3.11282 D10 -0.97416 0.00001 0.00116 0.00082 0.00197 -0.97219 D11 2.18306 0.00001 0.00136 0.00072 0.00208 2.18515 D12 -3.03994 0.00000 0.00113 0.00075 0.00188 -3.03806 D13 0.11728 0.00000 0.00134 0.00066 0.00199 0.11928 D14 1.12572 0.00000 0.00121 0.00068 0.00190 1.12761 D15 -2.00025 0.00000 0.00142 0.00059 0.00201 -1.99824 D16 3.13991 0.00000 -0.00022 0.00000 -0.00023 3.13968 D17 -0.00369 0.00000 -0.00023 -0.00005 -0.00028 -0.00397 D18 1.00236 0.00000 -0.00015 -0.00014 -0.00030 1.00206 D19 -2.14125 0.00000 -0.00016 -0.00019 -0.00035 -2.14160 D20 -1.01134 0.00000 -0.00020 -0.00009 -0.00029 -1.01163 D21 2.12824 0.00000 -0.00021 -0.00013 -0.00034 2.12790 D22 0.00089 0.00000 0.00002 0.00002 0.00004 0.00093 D23 -3.14029 0.00000 0.00003 0.00001 0.00004 -3.14025 D24 3.14039 0.00000 0.00002 -0.00003 -0.00001 3.14038 D25 -0.00079 0.00000 0.00002 -0.00004 -0.00002 -0.00081 D26 3.12824 0.00000 -0.00016 0.00007 -0.00010 3.12814 D27 -0.01593 0.00000 -0.00019 0.00001 -0.00018 -0.01611 D28 0.00288 0.00000 0.00005 -0.00003 0.00002 0.00290 D29 -3.14129 0.00000 0.00003 -0.00009 -0.00006 -3.14135 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003276 0.001800 NO RMS Displacement 0.000929 0.001200 YES Predicted change in Energy=-2.981799D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712691 -0.165265 0.071371 2 1 0 0.388314 -0.588248 1.017422 3 1 0 0.618664 -0.933572 -0.687300 4 6 0 -0.198756 1.028758 -0.284527 5 1 0 -0.066505 1.810749 0.459881 6 1 0 0.131691 1.446875 -1.231420 7 6 0 -1.673633 0.705123 -0.382530 8 1 0 -2.296948 1.547763 -0.629517 9 6 0 2.153335 0.272380 0.183085 10 1 0 2.368009 0.963562 0.980568 11 6 0 -2.236869 -0.470864 -0.201303 12 1 0 -1.676866 -1.351846 0.045344 13 1 0 -3.298454 -0.599209 -0.294839 14 6 0 3.120166 -0.116243 -0.620774 15 1 0 4.128026 0.234545 -0.505518 16 1 0 2.944247 -0.804246 -1.427298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085886 0.000000 3 H 1.083845 1.754534 0.000000 4 C 1.543726 2.157414 2.163595 0.000000 5 H 2.159332 2.504576 3.052340 1.087724 0.000000 6 H 2.152631 3.043826 2.489927 1.086565 1.741317 7 C 2.580337 2.807900 2.834225 1.513144 2.124836 8 H 3.533219 3.805993 3.828989 2.188788 2.496163 9 C 1.509791 2.133565 2.137079 2.514578 2.714937 10 H 2.200220 2.515684 3.072639 2.862342 2.629771 11 C 2.977859 2.896663 2.933319 2.531737 3.217670 12 H 2.668077 2.406862 2.445645 2.821506 3.573109 13 H 4.051135 3.913363 3.950903 3.501215 4.101585 14 C 2.505475 3.220170 2.632483 3.526944 3.877626 15 H 3.486712 4.120896 3.703129 4.404618 4.583721 16 H 2.762996 3.543459 2.443902 3.813699 4.411833 6 7 8 9 10 6 H 0.000000 7 C 2.128381 0.000000 8 H 2.504148 1.076832 0.000000 9 C 2.732637 3.892669 4.700207 0.000000 10 H 3.182389 4.273137 4.969456 1.076938 0.000000 11 C 3.216977 1.316443 2.064420 4.469234 4.965812 12 H 3.568451 2.101001 3.040998 4.162634 4.753606 13 H 4.102382 2.085429 2.392596 5.541668 6.014791 14 C 3.427420 4.869488 5.666932 1.316047 2.072683 15 H 4.238793 5.822011 6.558979 2.091653 2.416108 16 H 3.607822 4.969361 5.799873 2.092367 3.042205 11 12 13 14 15 11 C 0.000000 12 H 1.072645 0.000000 13 H 1.073399 1.819816 0.000000 14 C 5.385121 4.998194 6.445011 0.000000 15 H 6.411087 6.042918 7.476104 1.073367 0.000000 16 H 5.334620 4.880904 6.347898 1.074605 1.824855 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 0.403776 -0.357908 0.283644 2 1 0 0.083820 -0.788243 1.227884 3 1 0 0.329991 -1.127645 -0.475817 4 6 0 -0.531233 0.816529 -0.076284 5 1 0 -0.419454 1.600771 0.669110 6 1 0 -0.205099 1.242128 -1.021337 7 6 0 -1.998339 0.461460 -0.181782 8 1 0 -2.638308 1.290702 -0.431513 9 6 0 1.834150 0.110404 0.402731 10 1 0 2.030011 0.805594 1.201571 11 6 0 -2.537174 -0.726407 -0.003871 12 1 0 -1.959681 -1.595336 0.245187 13 1 0 -3.595291 -0.877389 -0.102757 14 6 0 2.813066 -0.257010 -0.396462 15 1 0 3.812602 0.115202 -0.276030 16 1 0 2.655928 -0.948188 -1.204149 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5485129 1.5419442 1.4521465 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 215.3691022267 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) = -231.690970568 A.U. after 8 cycles Convg = 0.6337D-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 -0.000002353 0.000003050 0.000001014 2 1 -0.000001149 -0.000002098 0.000001301 3 1 -0.000001993 0.000001318 0.000000993 4 6 0.000000687 -0.000002728 -0.000002349 5 1 0.000000641 -0.000001356 0.000000701 6 1 -0.000000812 0.000002077 -0.000001975 7 6 0.000005540 -0.000003365 0.000000586 8 1 0.000001044 0.000002579 0.000000321 9 6 -0.000004421 0.000003973 -0.000001645 10 1 0.000000263 -0.000001099 0.000001135 11 6 0.000007845 -0.000000441 0.000001027 12 1 0.000004151 -0.000000180 0.000000867 13 1 -0.000012468 -0.000000353 -0.000001439 14 6 -0.000004080 0.000002546 0.000006543 15 1 0.000002844 -0.000002985 -0.000004130 16 1 0.000004263 -0.000000938 -0.000002950 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012468 RMS 0.000003266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012499 RMS 0.000002636 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 6 8 9 11 10 12 13 14 15 16 17 18 19 20 Trust test= 1.01D+00 RLast= 4.91D-03 DXMaxT set to 7.07D-02 Eigenvalues --- 0.00202 0.00240 0.00593 0.01685 0.02380 Eigenvalues --- 0.03193 0.03196 0.03694 0.03867 0.04792 Eigenvalues --- 0.05221 0.05299 0.05343 0.09294 0.10478 Eigenvalues --- 0.12716 0.13496 0.14757 0.15969 0.16006 Eigenvalues --- 0.16027 0.16116 0.16319 0.21621 0.21966 Eigenvalues --- 0.22073 0.23298 0.28839 0.30412 0.31751 Eigenvalues --- 0.35088 0.35197 0.35736 0.36005 0.36397 Eigenvalues --- 0.36509 0.36704 0.36812 0.36882 0.39745 Eigenvalues --- 0.62789 0.791201000.000001000.000001000.00000 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 0.01483. Iteration 1 RMS(Cart)= 0.00004679 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 2.05203 0.00000 0.00000 0.00000 0.00001 2.05203 R2 2.04817 0.00000 0.00000 0.00000 0.00000 2.04817 R3 2.91722 -0.00001 0.00000 -0.00002 -0.00002 2.91720 R4 2.85309 0.00000 0.00000 0.00000 0.00000 2.85309 R5 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R6 2.05331 0.00000 0.00000 0.00001 0.00000 2.05332 R7 2.85943 -0.00001 0.00000 -0.00002 -0.00002 2.85941 R8 2.03492 0.00000 0.00000 0.00000 0.00000 2.03492 R9 2.48772 0.00000 0.00000 0.00000 0.00000 2.48772 R10 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R11 2.48697 0.00000 0.00000 0.00000 0.00000 2.48697 R12 2.02700 0.00000 0.00000 0.00001 0.00001 2.02701 R13 2.02843 0.00001 0.00000 0.00003 0.00003 2.02846 R14 2.02837 0.00000 0.00000 0.00000 0.00000 2.02837 R15 2.03071 0.00000 0.00000 0.00001 0.00001 2.03072 A1 1.88368 0.00000 0.00000 -0.00001 -0.00001 1.88367 A2 1.90263 0.00000 0.00000 0.00001 0.00001 1.90263 A3 1.91080 0.00000 0.00000 0.00000 0.00000 1.91080 A4 1.91314 0.00000 0.00000 -0.00001 -0.00001 1.91312 A5 1.91777 0.00000 0.00000 0.00001 0.00001 1.91778 A6 1.93503 0.00000 0.00000 0.00000 0.00000 1.93503 A7 1.90339 0.00000 0.00000 -0.00001 -0.00001 1.90338 A8 1.89546 0.00000 0.00000 0.00003 0.00003 1.89548 A9 2.00975 -0.00001 0.00000 -0.00003 -0.00003 2.00972 A10 1.85748 0.00000 0.00000 0.00001 0.00001 1.85749 A11 1.89294 0.00000 0.00000 0.00000 0.00000 1.89294 A12 1.89895 0.00000 0.00000 0.00000 0.00000 1.89895 A13 1.99510 0.00000 0.00000 -0.00001 -0.00001 1.99509 A14 2.21326 0.00000 0.00000 -0.00001 -0.00001 2.21326 A15 2.07481 0.00000 0.00000 0.00002 0.00002 2.07483 A16 2.01644 0.00000 0.00000 0.00000 0.00000 2.01644 A17 2.17756 0.00000 0.00000 0.00000 0.00000 2.17755 A18 2.08908 0.00000 0.00000 0.00000 0.00000 2.08908 A19 2.14358 0.00000 0.00000 -0.00002 -0.00002 2.14356 A20 2.11525 0.00000 0.00000 0.00000 0.00000 2.11526 A21 2.02435 0.00000 0.00000 0.00002 0.00002 2.02437 A22 2.12671 0.00000 0.00000 0.00003 0.00003 2.12674 A23 2.12613 0.00000 0.00000 0.00002 0.00002 2.12615 A24 2.03034 -0.00001 0.00000 -0.00004 -0.00004 2.03030 D1 1.12384 0.00000 0.00000 0.00003 0.00003 1.12387 D2 3.14126 0.00000 0.00000 0.00005 0.00005 3.14131 D3 -1.00817 0.00000 0.00000 0.00006 0.00006 -1.00811 D4 -3.10105 0.00000 0.00000 0.00001 0.00002 -3.10104 D5 -1.08363 0.00000 0.00000 0.00003 0.00004 -1.08360 D6 1.05012 0.00000 0.00000 0.00004 0.00005 1.05017 D7 -0.98081 0.00000 0.00000 0.00002 0.00002 -0.98079 D8 1.03661 0.00000 0.00000 0.00004 0.00004 1.03665 D9 -3.11282 0.00000 0.00000 0.00005 0.00005 -3.11277 D10 -0.97219 0.00000 0.00003 0.00003 0.00006 -0.97213 D11 2.18515 0.00000 0.00003 -0.00001 0.00002 2.18517 D12 -3.03806 0.00000 0.00003 0.00003 0.00006 -3.03800 D13 0.11928 0.00000 0.00003 -0.00001 0.00002 0.11930 D14 1.12761 0.00000 0.00003 0.00004 0.00007 1.12768 D15 -1.99824 0.00000 0.00003 0.00000 0.00003 -1.99821 D16 3.13968 0.00000 0.00000 -0.00003 -0.00003 3.13965 D17 -0.00397 0.00000 0.00000 -0.00001 -0.00002 -0.00399 D18 1.00206 0.00000 0.00000 0.00000 0.00000 1.00206 D19 -2.14160 0.00000 -0.00001 0.00002 0.00002 -2.14158 D20 -1.01163 0.00000 0.00000 -0.00001 -0.00001 -1.01164 D21 2.12790 0.00000 -0.00001 0.00001 0.00001 2.12791 D22 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D23 -3.14025 0.00000 0.00000 -0.00001 -0.00001 -3.14026 D24 3.14038 0.00000 0.00000 0.00002 0.00002 3.14040 D25 -0.00081 0.00000 0.00000 0.00001 0.00001 -0.00079 D26 3.12814 0.00000 0.00000 0.00002 0.00002 3.12816 D27 -0.01611 0.00000 0.00000 0.00002 0.00002 -0.01609 D28 0.00290 0.00000 0.00000 -0.00002 -0.00002 0.00288 D29 -3.14135 0.00000 0.00000 -0.00002 -0.00002 -3.14137 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000128 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-1.035599D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0859 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0838 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5437 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5098 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5131 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3164 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,14) 1.316 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0726 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9268 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0124 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.4806 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6146 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.8802 -DE/DX = 0.0 ! ! A6 A(4,1,9) 110.869 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.0564 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.6016 -DE/DX = 0.0 ! ! A9 A(1,4,7) 115.1499 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.426 -DE/DX = 0.0 ! ! A11 A(5,4,7) 108.4575 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.8016 -DE/DX = 0.0 ! ! A13 A(4,7,8) 114.3111 -DE/DX = 0.0 ! ! A14 A(4,7,11) 126.8107 -DE/DX = 0.0 ! ! A15 A(8,7,11) 118.8781 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5336 -DE/DX = 0.0 ! ! A17 A(1,9,14) 124.7647 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.6956 -DE/DX = 0.0 ! ! A19 A(7,11,12) 122.8181 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.1951 -DE/DX = 0.0 ! ! A21 A(12,11,13) 115.9868 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8515 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8183 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3301 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 64.3915 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.9812 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -57.7638 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -177.6772 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -62.0875 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 60.1674 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -56.1964 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) 59.3933 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -178.3517 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -55.7023 -DE/DX = 0.0 ! ! D11 D(2,1,9,14) 125.1997 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) -174.0678 -DE/DX = 0.0 ! ! D13 D(3,1,9,14) 6.8341 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 64.6075 -DE/DX = 0.0 ! ! D15 D(4,1,9,14) -114.4905 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 179.8906 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) -0.2275 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 57.4137 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) -122.7044 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -57.962 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) 121.92 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) 0.0535 -DE/DX = 0.0 ! ! D23 D(4,7,11,13) -179.9233 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 179.9306 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.0462 -DE/DX = 0.0 ! ! D26 D(1,9,14,15) 179.2293 -DE/DX = 0.0 ! ! D27 D(1,9,14,16) -0.923 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) 0.1662 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -179.9861 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712691 -0.165265 0.071371 2 1 0 0.388314 -0.588248 1.017422 3 1 0 0.618664 -0.933572 -0.687300 4 6 0 -0.198756 1.028758 -0.284527 5 1 0 -0.066505 1.810749 0.459881 6 1 0 0.131691 1.446875 -1.231420 7 6 0 -1.673633 0.705123 -0.382530 8 1 0 -2.296948 1.547763 -0.629517 9 6 0 2.153335 0.272380 0.183085 10 1 0 2.368009 0.963562 0.980568 11 6 0 -2.236869 -0.470864 -0.201303 12 1 0 -1.676866 -1.351846 0.045344 13 1 0 -3.298454 -0.599209 -0.294839 14 6 0 3.120166 -0.116243 -0.620774 15 1 0 4.128026 0.234545 -0.505518 16 1 0 2.944247 -0.804246 -1.427298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085886 0.000000 3 H 1.083845 1.754534 0.000000 4 C 1.543726 2.157414 2.163595 0.000000 5 H 2.159332 2.504576 3.052340 1.087724 0.000000 6 H 2.152631 3.043826 2.489927 1.086565 1.741317 7 C 2.580337 2.807900 2.834225 1.513144 2.124836 8 H 3.533219 3.805993 3.828989 2.188788 2.496163 9 C 1.509791 2.133565 2.137079 2.514578 2.714937 10 H 2.200220 2.515684 3.072639 2.862342 2.629771 11 C 2.977859 2.896663 2.933319 2.531737 3.217670 12 H 2.668077 2.406862 2.445645 2.821506 3.573109 13 H 4.051135 3.913363 3.950903 3.501215 4.101585 14 C 2.505475 3.220170 2.632483 3.526944 3.877626 15 H 3.486712 4.120896 3.703129 4.404618 4.583721 16 H 2.762996 3.543459 2.443902 3.813699 4.411833 6 7 8 9 10 6 H 0.000000 7 C 2.128381 0.000000 8 H 2.504148 1.076832 0.000000 9 C 2.732637 3.892669 4.700207 0.000000 10 H 3.182389 4.273137 4.969456 1.076938 0.000000 11 C 3.216977 1.316443 2.064420 4.469234 4.965812 12 H 3.568451 2.101001 3.040998 4.162634 4.753606 13 H 4.102382 2.085429 2.392596 5.541668 6.014791 14 C 3.427420 4.869488 5.666932 1.316047 2.072683 15 H 4.238793 5.822011 6.558979 2.091653 2.416108 16 H 3.607822 4.969361 5.799873 2.092367 3.042205 11 12 13 14 15 11 C 0.000000 12 H 1.072645 0.000000 13 H 1.073399 1.819816 0.000000 14 C 5.385121 4.998194 6.445011 0.000000 15 H 6.411087 6.042918 7.476104 1.073367 0.000000 16 H 5.334620 4.880904 6.347898 1.074605 1.824855 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 0.403776 -0.357908 0.283644 2 1 0 0.083820 -0.788243 1.227884 3 1 0 0.329991 -1.127645 -0.475817 4 6 0 -0.531233 0.816529 -0.076284 5 1 0 -0.419454 1.600771 0.669110 6 1 0 -0.205099 1.242128 -1.021337 7 6 0 -1.998339 0.461460 -0.181782 8 1 0 -2.638308 1.290702 -0.431513 9 6 0 1.834150 0.110404 0.402731 10 1 0 2.030011 0.805594 1.201571 11 6 0 -2.537174 -0.726407 -0.003871 12 1 0 -1.959681 -1.595336 0.245187 13 1 0 -3.595291 -0.877389 -0.102757 14 6 0 2.813066 -0.257010 -0.396462 15 1 0 3.812602 0.115202 -0.276030 16 1 0 2.655928 -0.948188 -1.204149 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5485129 1.5419442 1.4521465 ********************************************************************** 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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15600 -1.10018 -1.05219 -0.97380 -0.87779 Alpha occ. eigenvalues -- -0.76263 -0.74046 -0.65815 -0.64113 -0.60018 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50648 -0.50330 -0.48490 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36028 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29555 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33334 0.34888 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38551 0.40316 0.42082 0.51827 0.52920 Alpha virt. eigenvalues -- 0.60225 0.61153 0.87161 0.89735 0.92707 Alpha virt. eigenvalues -- 0.96655 0.97535 0.99315 1.03591 1.07127 Alpha virt. eigenvalues -- 1.07811 1.09913 1.11735 1.12617 1.13441 Alpha virt. eigenvalues -- 1.17590 1.20394 1.29481 1.33210 1.33786 Alpha virt. eigenvalues -- 1.36372 1.39251 1.39777 1.40966 1.43593 Alpha virt. eigenvalues -- 1.44923 1.49758 1.62179 1.63102 1.67516 Alpha virt. eigenvalues -- 1.73418 1.76181 1.99738 2.08581 2.22873 Alpha virt. eigenvalues -- 2.62216 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442568 0.385755 0.391871 0.243082 -0.044981 -0.043921 2 H 0.385755 0.505923 -0.024286 -0.049085 -0.001964 0.003378 3 H 0.391871 -0.024286 0.492991 -0.042660 0.003087 -0.002019 4 C 0.243082 -0.049085 -0.042660 5.454855 0.384060 0.381410 5 H -0.044981 -0.001964 0.003087 0.384060 0.515702 -0.027955 6 H -0.043921 0.003378 -0.002019 0.381410 -0.027955 0.503670 7 C -0.065701 0.000401 -0.000167 0.270214 -0.048990 -0.046842 8 H 0.002251 -0.000012 -0.000008 -0.041551 -0.000780 -0.000703 9 C 0.281988 -0.046795 -0.048441 -0.087234 -0.000282 0.000278 10 H -0.040222 -0.000628 0.002179 -0.000212 0.001522 0.000202 11 C -0.004999 0.000794 0.000924 -0.070855 0.001088 0.000889 12 H 0.000925 0.000507 0.000386 -0.002890 0.000055 0.000057 13 H 0.000052 -0.000017 -0.000016 0.002538 -0.000052 -0.000050 14 C -0.080885 0.001045 0.001749 0.000865 0.000221 0.000936 15 H 0.002644 -0.000061 0.000056 -0.000070 0.000000 -0.000011 16 H -0.001941 0.000060 0.002215 0.000070 0.000004 0.000070 7 8 9 10 11 12 1 C -0.065701 0.002251 0.281988 -0.040222 -0.004999 0.000925 2 H 0.000401 -0.000012 -0.046795 -0.000628 0.000794 0.000507 3 H -0.000167 -0.000008 -0.048441 0.002179 0.000924 0.000386 4 C 0.270214 -0.041551 -0.087234 -0.000212 -0.070855 -0.002890 5 H -0.048990 -0.000780 -0.000282 0.001522 0.001088 0.000055 6 H -0.046842 -0.000703 0.000278 0.000202 0.000889 0.000057 7 C 5.243212 0.403692 0.003910 -0.000039 0.546099 -0.051092 8 H 0.403692 0.461659 -0.000037 0.000000 -0.044312 0.002226 9 C 0.003910 -0.000037 5.262795 0.398015 -0.000019 0.000034 10 H -0.000039 0.000000 0.398015 0.459687 0.000000 0.000000 11 C 0.546099 -0.044312 -0.000019 0.000000 5.208906 0.398956 12 H -0.051092 0.002226 0.000034 0.000000 0.398956 0.464370 13 H -0.051179 -0.002687 0.000000 0.000000 0.397241 -0.022206 14 C -0.000027 0.000000 0.545334 -0.041042 0.000000 -0.000001 15 H 0.000001 0.000000 -0.051236 -0.002104 0.000000 0.000000 16 H -0.000002 0.000000 -0.054691 0.002308 0.000000 0.000000 13 14 15 16 1 C 0.000052 -0.080885 0.002644 -0.001941 2 H -0.000017 0.001045 -0.000061 0.000060 3 H -0.000016 0.001749 0.000056 0.002215 4 C 0.002538 0.000865 -0.000070 0.000070 5 H -0.000052 0.000221 0.000000 0.000004 6 H -0.000050 0.000936 -0.000011 0.000070 7 C -0.051179 -0.000027 0.000001 -0.000002 8 H -0.002687 0.000000 0.000000 0.000000 9 C 0.000000 0.545334 -0.051236 -0.054691 10 H 0.000000 -0.041042 -0.002104 0.002308 11 C 0.397241 0.000000 0.000000 0.000000 12 H -0.022206 -0.000001 0.000000 0.000000 13 H 0.465275 0.000000 0.000000 0.000000 14 C 0.000000 5.196008 0.395946 0.399761 15 H 0.000000 0.395946 0.466393 -0.021587 16 H 0.000000 0.399761 -0.021587 0.468378 Mulliken atomic charges: 1 1 C -0.468487 2 H 0.224986 3 H 0.222137 4 C -0.442535 5 H 0.219266 6 H 0.230610 7 C -0.203490 8 H 0.220261 9 C -0.203618 10 H 0.220333 11 C -0.434712 12 H 0.208673 13 H 0.211099 14 C -0.419910 15 H 0.210030 16 H 0.205357 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.021364 2 H 0.000000 3 H 0.000000 4 C 0.007341 5 H 0.000000 6 H 0.000000 7 C 0.016771 8 H 0.000000 9 C 0.016715 10 H 0.000000 11 C -0.014940 12 H 0.000000 13 H 0.000000 14 C -0.004523 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 851.0091 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0281 Y= 0.2909 Z= 0.0434 Tot= 0.2955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4138 YY= -38.1410 ZZ= -40.2048 XY= 0.2807 XZ= 0.0040 YZ= 0.8475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5060 YY= 0.7789 ZZ= -1.2849 XY= 0.2807 XZ= 0.0040 YZ= 0.8475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5974 YYY= 0.0918 ZZZ= 0.7311 XYY= -4.5072 XXY= 2.5079 XXZ= -3.7589 XZZ= 4.2691 YZZ= 0.6309 YYZ= -0.0365 XYZ= 5.0312 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0097 YYYY= -142.4336 ZZZZ= -81.5483 XXXY= 13.2925 XXXZ= -0.6443 YYYX= 0.3557 YYYZ= 1.4719 ZZZX= -1.0819 ZZZY= 1.8001 XXYY= -182.6105 XXZZ= -185.1264 YYZZ= -35.7220 XXYZ= 5.6815 YYXZ= -0.7693 ZZXY= -1.9130 N-N= 2.153691022267D+02 E-N=-9.689056330321D+02 KE= 2.312797703836D+02 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|15-Feb-2011|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.7126906213,-0.1652649 588,0.0713709524|H,0.3883137623,-0.5882481106,1.0174224358|H,0.6186640 133,-0.9335720526,-0.6873004733|C,-0.1987564892,1.0287584636,-0.284527 1688|H,-0.0665047966,1.8107488922,0.4598813479|H,0.1316911404,1.446875 1908,-1.2314200626|C,-1.6736330786,0.7051226903,-0.3825300191|H,-2.296 9483825,1.5477632065,-0.629516851|C,2.1533347766,0.2723801511,0.183085 402|H,2.3680086913,0.9635616731,0.9805682521|C,-2.236868828,-0.4708636 488,-0.2013028692|H,-1.6768662528,-1.351845543,0.0453435116|H,-3.29845 38664,-0.5992093746,-0.2948393673|C,3.1201659068,-0.1162426124,-0.6207 741287|H,4.1280257072,0.2345452222,-0.5055183354|H,2.9442467749,-0.804 245839,-1.4272976964||Version=IA32W-G03RevE.01|State=1-A|HF=-231.69097 06|RMSD=6.337e-009|RMSF=3.266e-006|Thermal=0.|Dipole=-0.0085315,0.1146 748,0.0170742|PG=C01 [X(C6H10)]||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 18:58:45 2011.