Entering Link 1 = C:\G09W\l1.exe PID= 3192. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 09-Dec-2009 ****************************************** %mem=250MB %chk=C:\Documents and Settings\jlm07\Desktop\module 3\gauche\gauche 3\GAUCHE_OPT 3.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- guache hex opt 3 ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.64374 0.87874 -0.43018 C -0.59762 0.74773 0.49757 C 0.63375 -0.13332 -1.55059 C 1.45345 -1.16007 -1.63335 C -1.51057 -0.43849 0.29991 C -1.95688 -1.18063 1.29138 H 0.71778 1.91101 -0.75675 H 1.53492 0.93604 0.18536 H -1.45528 0.69457 -0.16422 H -0.74293 1.73604 0.92164 H -0.10923 0.01491 -2.31418 H 1.4018 -1.86267 -2.44325 H 2.21387 -1.3396 -0.89533 H -1.06387 -1.40187 0.47147 H -2.61555 -2.01178 1.12525 H -1.67931 -0.98996 2.31204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5553 estimate D2E/DX2 ! ! R2 R(1,3) 1.5099 estimate D2E/DX2 ! ! R3 R(1,7) 1.0852 estimate D2E/DX2 ! ! R4 R(1,8) 1.0846 estimate D2E/DX2 ! ! R5 R(2,5) 1.5099 estimate D2E/DX2 ! ! R6 R(2,9) 1.0846 estimate D2E/DX2 ! ! R7 R(2,10) 1.0852 estimate D2E/DX2 ! ! R8 R(3,4) 1.3164 estimate D2E/DX2 ! ! R9 R(3,11) 1.0757 estimate D2E/DX2 ! ! R10 R(4,12) 1.0734 estimate D2E/DX2 ! ! R11 R(4,13) 1.0748 estimate D2E/DX2 ! ! R12 R(5,6) 1.3164 estimate D2E/DX2 ! ! R13 R(5,9) 1.2257 estimate D2E/DX2 ! ! R14 R(5,14) 1.0757 estimate D2E/DX2 ! ! R15 R(6,14) 1.2323 estimate D2E/DX2 ! ! R16 R(6,15) 1.0734 estimate D2E/DX2 ! ! R17 R(6,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.3905 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.3058 estimate D2E/DX2 ! ! A3 A(2,1,8) 108.7671 estimate D2E/DX2 ! ! A4 A(3,1,7) 114.5033 estimate D2E/DX2 ! ! A5 A(3,1,8) 117.5154 estimate D2E/DX2 ! ! A6 A(7,1,8) 93.696 estimate D2E/DX2 ! ! A7 A(1,2,5) 118.08 estimate D2E/DX2 ! ! A8 A(1,2,9) 105.7417 estimate D2E/DX2 ! ! A9 A(1,2,10) 105.2641 estimate D2E/DX2 ! ! A10 A(5,2,10) 133.2891 estimate D2E/DX2 ! ! A11 A(9,2,10) 100.2058 estimate D2E/DX2 ! ! A12 A(1,3,4) 124.4257 estimate D2E/DX2 ! ! A13 A(1,3,11) 116.0377 estimate D2E/DX2 ! ! A14 A(4,3,11) 119.5345 estimate D2E/DX2 ! ! A15 A(3,4,12) 121.8693 estimate D2E/DX2 ! ! A16 A(3,4,13) 121.8477 estimate D2E/DX2 ! ! A17 A(12,4,13) 116.2827 estimate D2E/DX2 ! ! A18 A(2,5,6) 123.32 estimate D2E/DX2 ! ! A19 A(2,5,14) 115.5727 estimate D2E/DX2 ! ! A20 A(6,5,9) 145.2497 estimate D2E/DX2 ! ! A21 A(9,5,14) 150.4109 estimate D2E/DX2 ! ! A22 A(5,6,15) 121.8693 estimate D2E/DX2 ! ! A23 A(5,6,16) 121.8476 estimate D2E/DX2 ! ! A24 A(14,6,15) 101.6934 estimate D2E/DX2 ! ! A25 A(14,6,16) 118.4593 estimate D2E/DX2 ! ! A26 A(15,6,16) 116.2827 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 8.38 estimate D2E/DX2 ! ! D2 D(3,1,2,9) -48.1104 estimate D2E/DX2 ! ! D3 D(3,1,2,10) -153.6404 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 135.8804 estimate D2E/DX2 ! ! D5 D(7,1,2,9) 79.39 estimate D2E/DX2 ! ! D6 D(7,1,2,10) -26.14 estimate D2E/DX2 ! ! D7 D(8,1,2,5) -123.5096 estimate D2E/DX2 ! ! D8 D(8,1,2,9) 180.0 estimate D2E/DX2 ! ! D9 D(8,1,2,10) 74.47 estimate D2E/DX2 ! ! D10 D(2,1,3,4) -109.4095 estimate D2E/DX2 ! ! D11 D(2,1,3,11) 70.0506 estimate D2E/DX2 ! ! D12 D(7,1,3,4) 126.4588 estimate D2E/DX2 ! ! D13 D(7,1,3,11) -54.0811 estimate D2E/DX2 ! ! D14 D(8,1,3,4) 17.9587 estimate D2E/DX2 ! ! D15 D(8,1,3,11) -162.5812 estimate D2E/DX2 ! ! D16 D(1,2,5,6) 133.64 estimate D2E/DX2 ! ! D17 D(1,2,5,14) 62.7783 estimate D2E/DX2 ! ! D18 D(10,2,5,6) -70.5086 estimate D2E/DX2 ! ! D19 D(10,2,5,14) -141.3703 estimate D2E/DX2 ! ! D20 D(1,3,4,12) 179.2043 estimate D2E/DX2 ! ! D21 D(1,3,4,13) -1.0039 estimate D2E/DX2 ! ! D22 D(11,3,4,12) -0.2382 estimate D2E/DX2 ! ! D23 D(11,3,4,13) 179.5536 estimate D2E/DX2 ! ! D24 D(2,5,6,15) 179.2041 estimate D2E/DX2 ! ! D25 D(2,5,6,16) -1.0041 estimate D2E/DX2 ! ! D26 D(9,5,6,15) 121.238 estimate D2E/DX2 ! ! D27 D(9,5,6,16) -58.9701 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 80 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.643739 0.878738 -0.430185 2 6 0 -0.597616 0.747730 0.497572 3 6 0 0.633755 -0.133324 -1.550591 4 6 0 1.453453 -1.160069 -1.633350 5 6 0 -1.510571 -0.438492 0.299912 6 6 0 -1.956877 -1.180629 1.291378 7 1 0 0.717782 1.911011 -0.756751 8 1 0 1.534919 0.936043 0.185362 9 1 0 -1.455281 0.694569 -0.164221 10 1 0 -0.742932 1.736041 0.921645 11 1 0 -0.109234 0.014912 -2.314181 12 1 0 1.401805 -1.862674 -2.443250 13 1 0 2.213871 -1.339600 -0.895327 14 1 0 -1.063874 -1.401872 0.471472 15 1 0 -2.615551 -2.011779 1.125251 16 1 0 -1.679311 -0.989959 2.312038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555267 0.000000 3 C 1.509860 2.547057 0.000000 4 C 2.501994 3.519575 1.316419 0.000000 5 C 2.628533 1.509861 2.848793 3.611594 0.000000 6 C 3.737375 2.489234 3.985600 4.492751 1.316420 7 H 1.085227 2.157967 2.194664 3.277372 3.406209 8 H 1.084613 2.163479 2.229165 2.776335 3.343274 9 H 2.123803 1.084613 2.640360 3.749501 1.225685 10 H 2.117845 1.085225 3.391422 4.442922 2.388392 11 H 2.205131 2.946438 1.075674 2.070290 3.000467 12 H 3.484599 4.411386 2.092222 1.073433 4.246783 13 H 2.757298 3.768497 2.093141 1.074776 4.013983 14 H 2.988329 2.199743 2.929147 3.290241 1.075673 15 H 4.625736 3.475764 4.609416 4.989197 2.092223 16 H 4.050725 2.735309 4.583012 5.040758 2.093141 6 7 8 9 10 6 C 0.000000 7 H 4.572404 0.000000 8 H 4.230391 1.582989 0.000000 9 H 2.426260 2.559888 3.020234 0.000000 10 H 3.180776 2.231885 2.524027 1.664695 0.000000 11 H 4.224117 2.589351 3.130406 2.626044 3.719467 12 H 5.068863 4.189614 3.841892 4.460539 5.373375 13 H 4.711909 3.581055 2.609102 4.258525 4.637201 14 H 1.232334 3.957023 3.507340 2.225393 3.186246 15 H 1.073434 5.480997 5.176818 3.214543 4.194558 16 H 1.074777 4.855837 4.308539 3.003279 3.200168 11 12 13 14 15 11 H 0.000000 12 H 2.413550 0.000000 13 H 3.040504 1.824588 0.000000 14 H 3.267795 3.845454 3.551849 0.000000 15 H 4.713682 5.375461 5.278056 1.790841 0.000000 16 H 4.987666 5.733033 5.056313 1.983965 1.824589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.857484 1.097247 0.191838 2 6 0 -0.693980 1.060373 0.089576 3 6 0 1.503913 -0.116986 -0.430613 4 6 0 2.100469 -1.073387 0.249371 5 6 0 -1.343354 -0.207902 -0.409895 6 6 0 -2.381259 -0.767756 0.175151 7 1 0 1.202948 2.045441 -0.207285 8 1 0 1.134225 1.345307 1.210791 9 1 0 -0.914987 0.809644 -0.942255 10 1 0 -1.006171 2.099593 0.106042 11 1 0 1.450813 -0.182678 -1.502965 12 1 0 2.536344 -1.926225 -0.235334 13 1 0 2.181047 -1.042057 1.320665 14 1 0 -1.189405 -1.079970 0.200736 15 1 0 -2.832615 -1.663407 -0.207401 16 1 0 -2.821837 -0.355183 1.064431 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0707561 2.1636905 1.7452760 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8509544757 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.370264789 A.U. after 15 cycles Convg = 0.4653D-08 -V/T = 1.9984 ********************************************************************** 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 -- -11.20301 -11.17725 -11.16802 -11.16641 -11.15974 Alpha occ. eigenvalues -- -11.14882 -1.17436 -1.07542 -1.01192 -0.90402 Alpha occ. eigenvalues -- -0.77089 -0.74739 -0.66264 -0.64256 -0.62358 Alpha occ. eigenvalues -- -0.59898 -0.57397 -0.51491 -0.49110 -0.46668 Alpha occ. eigenvalues -- -0.40708 -0.35367 -0.27926 Alpha virt. eigenvalues -- 0.14469 0.19653 0.28818 0.29119 0.30832 Alpha virt. eigenvalues -- 0.31044 0.31850 0.33266 0.34485 0.37311 Alpha virt. eigenvalues -- 0.38794 0.40341 0.45985 0.48364 0.53030 Alpha virt. eigenvalues -- 0.58644 0.61998 0.86804 0.87980 0.92741 Alpha virt. eigenvalues -- 0.94849 0.97152 0.97413 1.01079 1.05643 Alpha virt. eigenvalues -- 1.09338 1.09741 1.12906 1.13307 1.15812 Alpha virt. eigenvalues -- 1.20896 1.22998 1.24559 1.30106 1.31682 Alpha virt. eigenvalues -- 1.32612 1.34924 1.35704 1.39254 1.40867 Alpha virt. eigenvalues -- 1.43366 1.44023 1.49493 1.65157 1.68461 Alpha virt. eigenvalues -- 1.75454 1.87025 1.96997 2.21925 2.29624 Alpha virt. eigenvalues -- 2.54856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.390454 0.258728 0.292044 -0.083102 -0.066834 0.006013 2 C 0.258728 5.764459 -0.083261 0.001190 0.230919 -0.123288 3 C 0.292044 -0.083261 5.227744 0.539171 -0.003129 -0.002084 4 C -0.083102 0.001190 0.539171 5.209644 -0.002825 -0.000010 5 C -0.066834 0.230919 -0.003129 -0.002825 6.121545 0.185556 6 C 0.006013 -0.123288 -0.002084 -0.000010 0.185556 5.689605 7 H 0.382916 -0.055349 -0.031713 0.001280 0.004201 -0.000142 8 H 0.391671 -0.042714 -0.035566 0.000710 -0.001873 0.000272 9 H -0.032885 0.213319 -0.001244 0.000196 -0.112317 0.019751 10 H -0.052254 0.352166 0.004422 -0.000060 -0.011119 -0.004702 11 H -0.036330 -0.000008 0.399089 -0.040338 -0.000002 -0.000045 12 H 0.002656 -0.000085 -0.051161 0.395962 0.000010 0.000002 13 H -0.001548 0.000067 -0.054752 0.400361 -0.000017 0.000003 14 H -0.006365 -0.028934 0.004810 0.001740 0.183660 0.002401 15 H -0.000026 0.004934 0.000017 0.000010 -0.059530 0.388441 16 H -0.000215 -0.000785 0.000028 -0.000017 -0.052581 0.326915 7 8 9 10 11 12 1 C 0.382916 0.391671 -0.032885 -0.052254 -0.036330 0.002656 2 C -0.055349 -0.042714 0.213319 0.352166 -0.000008 -0.000085 3 C -0.031713 -0.035566 -0.001244 0.004422 0.399089 -0.051161 4 C 0.001280 0.000710 0.000196 -0.000060 -0.040338 0.395962 5 C 0.004201 -0.001873 -0.112317 -0.011119 -0.000002 0.000010 6 C -0.000142 0.000272 0.019751 -0.004702 -0.000045 0.000002 7 H 0.546547 -0.057570 -0.007011 0.005770 -0.001474 -0.000058 8 H -0.057570 0.516509 0.004119 -0.003173 0.001691 0.000060 9 H -0.007011 0.004119 0.584633 -0.034513 0.001359 0.000002 10 H 0.005770 -0.003173 -0.034513 0.518791 -0.000036 0.000000 11 H -0.001474 0.001691 0.001359 -0.000036 0.444268 -0.002043 12 H -0.000058 0.000060 0.000002 0.000000 -0.002043 0.471448 13 H 0.000017 0.001679 0.000008 -0.000002 0.002259 -0.022361 14 H 0.000060 0.000205 0.010559 0.002163 0.000064 0.000026 15 H 0.000001 -0.000002 -0.002066 -0.000019 -0.000001 0.000000 16 H 0.000004 -0.000026 -0.000344 0.002298 0.000001 0.000000 13 14 15 16 1 C -0.001548 -0.006365 -0.000026 -0.000215 2 C 0.000067 -0.028934 0.004934 -0.000785 3 C -0.054752 0.004810 0.000017 0.000028 4 C 0.400361 0.001740 0.000010 -0.000017 5 C -0.000017 0.183660 -0.059530 -0.052581 6 C 0.000003 0.002401 0.388441 0.326915 7 H 0.000017 0.000060 0.000001 0.000004 8 H 0.001679 0.000205 -0.000002 -0.000026 9 H 0.000008 0.010559 -0.002066 -0.000344 10 H -0.000002 0.002163 -0.000019 0.002298 11 H 0.002259 0.000064 -0.000001 0.000001 12 H -0.022361 0.000026 0.000000 0.000000 13 H 0.472738 0.000021 0.000000 0.000000 14 H 0.000021 0.486142 -0.017010 0.014165 15 H 0.000000 -0.017010 0.460398 -0.026907 16 H 0.000000 0.014165 -0.026907 0.518403 Mulliken atomic charges: 1 1 C -0.444924 2 C -0.491359 3 C -0.204415 4 C -0.423910 5 C -0.415664 6 C -0.488689 7 H 0.212520 8 H 0.224008 9 H 0.356435 10 H 0.220268 11 H 0.231546 12 H 0.205540 13 H 0.201528 14 H 0.346292 15 H 0.251760 16 H 0.219064 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008396 2 C 0.085344 3 C 0.027132 4 C -0.016842 5 C -0.069372 6 C -0.017866 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 738.3279 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1132 Y= -0.0517 Z= 0.7304 Tot= 1.3324 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1618 YY= -36.6679 ZZ= -40.1724 XY= 1.2817 XZ= -1.0427 YZ= -1.3896 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1722 YY= 1.6661 ZZ= -1.8384 XY= 1.2817 XZ= -1.0427 YZ= -1.3896 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.1527 YYY= 0.3707 ZZZ= 2.2392 XYY= -1.0070 XXY= -8.9710 XXZ= 3.3578 XZZ= 4.3152 YZZ= 0.1386 YYZ= 0.1961 XYZ= 2.5120 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -697.7710 YYYY= -241.2138 ZZZZ= -86.2624 XXXY= 10.6595 XXXZ= -5.6873 YYYX= 3.2617 YYYZ= 2.2788 ZZZX= -3.5865 ZZZY= -2.4387 XXYY= -138.4416 XXZZ= -125.9889 YYZZ= -59.5934 XXYZ= -0.3628 YYXZ= 1.8520 ZZXY= -2.0843 N-N= 2.208509544757D+02 E-N=-9.795287229184D+02 KE= 2.317296476534D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004356652 0.012422208 0.010888055 2 6 0.009159322 0.029161245 -0.035590542 3 6 0.012319915 0.005033294 0.000838846 4 6 0.001579838 0.000463523 0.000118676 5 6 0.025804837 0.021571540 -0.009553444 6 6 -0.047121102 -0.016194690 0.079809318 7 1 -0.016237440 0.001644908 -0.019883172 8 1 0.004740622 -0.030398171 0.003551783 9 1 -0.021191299 0.080773785 -0.063030375 10 1 -0.003731649 -0.021574828 0.042312382 11 1 -0.000865087 0.000511896 0.002552812 12 1 -0.000318367 -0.000012238 -0.000088616 13 1 -0.000229367 0.000136994 0.000004236 14 1 0.048633520 -0.085006156 -0.016904554 15 1 0.000802913 -0.001412980 -0.003130474 16 1 -0.008990004 0.002879670 0.008105068 ------------------------------------------------------------------- Cartesian Forces: Max 0.085006156 RMS 0.028001818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.073085693 RMS 0.018769399 Search for a local minimum. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00636 0.01679 0.01699 0.02416 Eigenvalues --- 0.03194 0.03194 0.03493 0.04140 0.05136 Eigenvalues --- 0.05346 0.09649 0.10233 0.12118 0.13119 Eigenvalues --- 0.13372 0.15184 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17937 0.18595 0.21282 Eigenvalues --- 0.21456 0.22000 0.27208 0.28559 0.31365 Eigenvalues --- 0.32107 0.34753 0.35370 0.35370 0.35443 Eigenvalues --- 0.36522 0.36633 0.36633 0.36800 0.36800 Eigenvalues --- 0.56548 0.628321000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.53537165D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.05405244 RMS(Int)= 0.00159577 Iteration 2 RMS(Cart)= 0.00178143 RMS(Int)= 0.00090308 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00090308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93903 -0.00234 0.00000 -0.00311 -0.00311 2.93592 R2 2.85322 -0.00674 0.00000 -0.00800 -0.00800 2.84522 R3 2.05078 0.00644 0.00000 0.00695 0.00695 2.05773 R4 2.04962 0.00430 0.00000 0.00464 0.00464 2.05426 R5 2.85322 -0.00305 0.00000 -0.01892 -0.02058 2.83264 R6 2.04962 0.03532 0.00000 0.03779 0.03816 2.08778 R7 2.05078 -0.00261 0.00000 -0.00282 -0.00282 2.04796 R8 2.48767 0.00018 0.00000 0.00012 0.00012 2.48779 R9 2.03273 -0.00114 0.00000 -0.00120 -0.00120 2.03153 R10 2.02850 0.00009 0.00000 0.00009 0.00009 2.02859 R11 2.03103 -0.00018 0.00000 -0.00019 -0.00019 2.03084 R12 2.48767 0.05807 0.00000 0.04072 0.04071 2.52838 R13 2.31621 0.06985 0.00000 0.12959 0.13120 2.44741 R14 2.03273 0.07309 0.00000 0.08017 0.08032 2.11305 R15 2.32877 0.05302 0.00000 0.07150 0.07139 2.40016 R16 2.02850 0.00109 0.00000 0.00113 0.00113 2.02963 R17 2.03103 0.00589 0.00000 0.00617 0.00617 2.03721 A1 1.96158 0.01907 0.00000 0.02434 0.02445 1.98603 A2 1.89029 -0.00544 0.00000 -0.00482 -0.00470 1.88559 A3 1.89834 -0.00397 0.00000 -0.00398 -0.00391 1.89444 A4 1.99846 -0.01189 0.00000 -0.02497 -0.02497 1.97349 A5 2.05103 -0.01687 0.00000 -0.03841 -0.03840 2.01263 A6 1.63530 0.01787 0.00000 0.05104 0.05093 1.68624 A7 2.06088 0.00502 0.00000 0.01684 0.01612 2.07701 A8 1.84554 -0.02629 0.00000 -0.03376 -0.03334 1.81220 A9 1.83720 0.01870 0.00000 0.04946 0.04886 1.88607 A10 2.32633 -0.01584 0.00000 -0.03460 -0.03781 2.28852 A11 1.74892 -0.00530 0.00000 0.00596 0.00874 1.75767 A12 2.17164 0.00036 0.00000 0.00056 0.00056 2.17219 A13 2.02524 -0.00214 0.00000 -0.00406 -0.00406 2.02118 A14 2.08627 0.00178 0.00000 0.00349 0.00349 2.08976 A15 2.12702 -0.00024 0.00000 -0.00047 -0.00047 2.12655 A16 2.12664 -0.00006 0.00000 -0.00012 -0.00012 2.12653 A17 2.02952 0.00031 0.00000 0.00059 0.00059 2.03011 A18 2.15234 -0.01103 0.00000 -0.00835 -0.00613 2.14621 A19 2.01712 0.01578 0.00000 0.02418 0.02443 2.04155 A20 2.53508 0.01292 0.00000 0.00533 0.00290 2.53798 A21 2.62517 0.00311 0.00000 0.00395 0.00458 2.62975 A22 2.12702 0.00283 0.00000 0.00340 0.00298 2.13000 A23 2.12664 -0.00014 0.00000 -0.00018 0.00003 2.12668 A24 1.77488 -0.01735 0.00000 -0.02727 -0.02657 1.74831 A25 2.06751 0.01525 0.00000 0.03305 0.03269 2.10019 A26 2.02952 -0.00267 0.00000 -0.00316 -0.00313 2.02639 D1 0.14626 0.01247 0.00000 0.03943 0.04009 0.18634 D2 -0.83969 -0.01285 0.00000 -0.02178 -0.02122 -0.86091 D3 -2.68153 -0.00440 0.00000 -0.03434 -0.03559 -2.71712 D4 2.37156 0.00671 0.00000 0.02092 0.02159 2.39315 D5 1.38562 -0.01861 0.00000 -0.04029 -0.03972 1.34589 D6 -0.45623 -0.01016 0.00000 -0.05286 -0.05409 -0.51031 D7 -2.15565 0.02308 0.00000 0.07501 0.07568 -2.07997 D8 3.14159 -0.00224 0.00000 0.01380 0.01437 -3.12722 D9 1.29975 0.00621 0.00000 0.00123 0.00001 1.29975 D10 -1.90956 -0.00017 0.00000 0.00002 -0.00001 -1.90957 D11 1.22261 -0.00039 0.00000 -0.00104 -0.00107 1.22155 D12 2.20712 0.00101 0.00000 0.00653 0.00662 2.21374 D13 -0.94389 0.00079 0.00000 0.00548 0.00557 -0.93833 D14 0.31344 -0.00290 0.00000 -0.01734 -0.01740 0.29604 D15 -2.83758 -0.00312 0.00000 -0.01840 -0.01846 -2.85604 D16 2.33246 -0.00370 0.00000 0.00925 0.01034 2.34280 D17 1.09569 -0.00222 0.00000 -0.01204 -0.01075 1.08494 D18 -1.23061 0.02859 0.00000 0.13184 0.12953 -1.10108 D19 -2.46738 0.03006 0.00000 0.11055 0.10844 -2.35894 D20 3.12770 -0.00027 0.00000 -0.00114 -0.00114 3.12656 D21 -0.01752 -0.00006 0.00000 -0.00031 -0.00031 -0.01783 D22 -0.00416 -0.00002 0.00000 -0.00001 -0.00001 -0.00416 D23 3.13380 0.00019 0.00000 0.00082 0.00082 3.13462 D24 3.12770 -0.00176 0.00000 -0.00656 -0.00670 3.12100 D25 -0.01752 0.00513 0.00000 0.01434 0.01410 -0.00343 D26 2.11600 -0.00638 0.00000 -0.01787 -0.01727 2.09873 D27 -1.02922 0.00052 0.00000 0.00302 0.00353 -1.02570 Item Value Threshold Converged? Maximum Force 0.073086 0.000450 NO RMS Force 0.018769 0.000300 NO Maximum Displacement 0.149983 0.001800 NO RMS Displacement 0.053558 0.001200 NO Predicted change in Energy=-3.458943D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638046 0.862614 -0.435519 2 6 0 -0.612607 0.733621 0.477157 3 6 0 0.660151 -0.118054 -1.577761 4 6 0 1.484708 -1.140545 -1.665772 5 6 0 -1.515930 -0.450730 0.309145 6 6 0 -1.978410 -1.165885 1.341039 7 1 0 0.712196 1.898977 -0.761349 8 1 0 1.525455 0.864958 0.192346 9 1 0 -1.458378 0.723769 -0.233593 10 1 0 -0.771618 1.687616 0.966120 11 1 0 -0.065076 0.050369 -2.353251 12 1 0 1.454711 -1.822622 -2.494167 13 1 0 2.226645 -1.336957 -0.913523 14 1 0 -1.071663 -1.458717 0.501251 15 1 0 -2.640064 -2.000842 1.204619 16 1 0 -1.720090 -0.926924 2.360032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553624 0.000000 3 C 1.505627 2.562801 0.000000 4 C 2.498601 3.536011 1.316483 0.000000 5 C 2.630401 1.498968 2.899382 3.657865 0.000000 6 C 3.757234 2.493959 4.071774 4.586365 1.337961 7 H 1.088904 2.155703 2.176615 3.263962 3.410517 8 H 1.087067 2.160943 2.201895 2.734284 3.315825 9 H 2.110698 1.104804 2.646435 3.766771 1.295116 10 H 2.152295 1.083733 3.432453 4.473965 2.357570 11 H 2.198140 2.962740 1.075038 2.071892 3.073179 12 H 3.480727 4.431359 2.092051 1.073483 4.308753 13 H 2.755040 3.779237 2.093045 1.074675 4.035738 14 H 3.031373 2.240013 3.019743 3.366342 1.118176 15 H 4.651391 3.480958 4.709346 5.098333 2.113859 16 H 4.071653 2.743929 4.671834 5.150094 2.115320 6 7 8 9 10 6 C 0.000000 7 H 4.588330 0.000000 8 H 4.209618 1.624844 0.000000 9 H 2.514099 2.524090 3.017386 0.000000 10 H 3.120798 2.287035 2.559694 1.685215 0.000000 11 H 4.334500 2.560402 3.110210 2.624444 3.768024 12 H 5.189068 4.171844 3.800716 4.481115 5.408502 13 H 4.774390 3.576029 2.561844 4.276482 4.655178 14 H 1.270112 4.006298 3.498558 2.335122 3.194611 15 H 1.074034 5.505567 5.156457 3.299749 4.141581 16 H 1.078044 4.862587 4.294563 3.085478 3.111014 11 12 13 14 15 11 H 0.000000 12 H 2.416134 0.000000 13 H 3.041295 1.824880 0.000000 14 H 3.382120 3.935418 3.590995 0.000000 15 H 4.847315 5.520866 5.349030 1.802362 0.000000 16 H 5.090109 5.868976 5.144026 2.039198 1.826097 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.847661 1.080501 0.206507 2 6 0 -0.699873 1.037905 0.075840 3 6 0 1.543176 -0.095809 -0.425528 4 6 0 2.145847 -1.054004 0.246617 5 6 0 -1.353570 -0.218875 -0.414148 6 6 0 -2.430183 -0.755614 0.171475 7 1 0 1.192416 2.038294 -0.180129 8 1 0 1.101759 1.266676 1.246933 9 1 0 -0.868834 0.831582 -0.996296 10 1 0 -1.071143 2.053613 0.146360 11 1 0 1.520147 -0.131242 -1.499735 12 1 0 2.617818 -1.881906 -0.247537 13 1 0 2.194652 -1.049196 1.320172 14 1 0 -1.219272 -1.136929 0.209918 15 1 0 -2.897865 -1.646855 -0.203374 16 1 0 -2.888026 -0.308662 1.039111 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2280041 2.0884699 1.7096369 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 219.5486208586 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.406277175 A.U. after 13 cycles Convg = 0.5455D-08 -V/T = 1.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002857288 0.014069985 0.015188261 2 6 -0.012299385 0.026065614 -0.052571260 3 6 0.007064885 0.001690090 0.001627032 4 6 0.001057237 0.000932944 -0.000216714 5 6 0.029957011 -0.009705290 0.006738645 6 6 -0.032078221 -0.004340765 0.057461364 7 1 -0.012271094 -0.001075451 -0.013804280 8 1 0.002005771 -0.023156682 0.000621659 9 1 -0.008112422 0.071896435 -0.043471079 10 1 0.000934617 -0.020728724 0.036950587 11 1 -0.001170867 -0.000200149 0.001433328 12 1 -0.000045256 0.000234970 -0.000128116 13 1 -0.000261736 0.000003875 0.000118172 14 1 0.030805036 -0.057927269 -0.011901038 15 1 0.000122532 -0.000128263 -0.003368258 16 1 -0.008565397 0.002368679 0.005321697 ------------------------------------------------------------------- Cartesian Forces: Max 0.071896435 RMS 0.022289434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.060511760 RMS 0.013930768 Search for a local minimum. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.60D-02 DEPred=-3.46D-02 R= 1.04D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9915D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.599 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09866938 RMS(Int)= 0.01171426 Iteration 2 RMS(Cart)= 0.01298292 RMS(Int)= 0.00512297 Iteration 3 RMS(Cart)= 0.00050037 RMS(Int)= 0.00511895 Iteration 4 RMS(Cart)= 0.00000315 RMS(Int)= 0.00511894 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00511894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93592 -0.00408 -0.00621 0.00000 -0.00621 2.92971 R2 2.84522 -0.00379 -0.01600 0.00000 -0.01600 2.82923 R3 2.05773 0.00227 0.01390 0.00000 0.01390 2.07163 R4 2.05426 0.00195 0.00928 0.00000 0.00928 2.06353 R5 2.83264 -0.00406 -0.04117 0.00000 -0.04893 2.78371 R6 2.08778 0.01807 0.07631 0.00000 0.07750 2.16528 R7 2.04796 -0.00171 -0.00564 0.00000 -0.00564 2.04232 R8 2.48779 -0.00043 0.00024 0.00000 0.00024 2.48803 R9 2.03153 -0.00028 -0.00241 0.00000 -0.00241 2.02912 R10 2.02859 -0.00005 0.00019 0.00000 0.00019 2.02878 R11 2.03084 -0.00010 -0.00038 0.00000 -0.00038 2.03046 R12 2.52838 0.03792 0.08141 0.00000 0.08147 2.60985 R13 2.44741 0.06051 0.26241 0.00000 0.26942 2.71683 R14 2.11305 0.04714 0.16064 0.00000 0.16161 2.27465 R15 2.40016 0.03771 0.14278 0.00000 0.14186 2.54202 R16 2.02963 0.00045 0.00227 0.00000 0.00227 2.03190 R17 2.03721 0.00350 0.01235 0.00000 0.01235 2.04956 A1 1.98603 0.00967 0.04890 0.00000 0.04964 2.03568 A2 1.88559 -0.00296 -0.00941 0.00000 -0.00869 1.87690 A3 1.89444 -0.00039 -0.00781 0.00000 -0.00725 1.88718 A4 1.97349 -0.00713 -0.04993 0.00000 -0.04991 1.92358 A5 2.01263 -0.01161 -0.07680 0.00000 -0.07674 1.93589 A6 1.68624 0.01267 0.10187 0.00000 0.10107 1.78730 A7 2.07701 0.00453 0.03225 0.00000 0.02619 2.10319 A8 1.81220 -0.01664 -0.06667 0.00000 -0.06459 1.74762 A9 1.88607 0.01543 0.09772 0.00000 0.09171 1.97778 A10 2.28852 -0.01443 -0.07562 0.00000 -0.08913 2.19939 A11 1.75767 -0.00473 0.01749 0.00000 0.03295 1.79061 A12 2.17219 0.00004 0.00111 0.00000 0.00111 2.17330 A13 2.02118 -0.00098 -0.00812 0.00000 -0.00812 2.01306 A14 2.08976 0.00094 0.00699 0.00000 0.00699 2.09675 A15 2.12655 -0.00018 -0.00094 0.00000 -0.00094 2.12560 A16 2.12653 -0.00006 -0.00024 0.00000 -0.00024 2.12629 A17 2.03011 0.00024 0.00118 0.00000 0.00118 2.03129 A18 2.14621 -0.00232 -0.01226 0.00000 0.00073 2.14694 A19 2.04155 0.01235 0.04886 0.00000 0.04933 2.09088 A20 2.53798 0.00558 0.00580 0.00000 -0.00807 2.52992 A21 2.62975 0.00180 0.00917 0.00000 0.01535 2.64511 A22 2.13000 -0.00045 0.00596 0.00000 0.00346 2.13346 A23 2.12668 0.00179 0.00007 0.00000 0.00140 2.12807 A24 1.74831 -0.01192 -0.05314 0.00000 -0.04903 1.69929 A25 2.10019 0.01251 0.06538 0.00000 0.06276 2.16295 A26 2.02639 -0.00143 -0.00625 0.00000 -0.00610 2.02029 D1 0.18634 0.01320 0.08017 0.00000 0.08409 0.27044 D2 -0.86091 -0.01168 -0.04245 0.00000 -0.03963 -0.90054 D3 -2.71712 -0.00501 -0.07117 0.00000 -0.07807 -2.79519 D4 2.39315 0.00855 0.04317 0.00000 0.04717 2.44031 D5 1.34589 -0.01633 -0.07945 0.00000 -0.07656 1.26933 D6 -0.51031 -0.00966 -0.10817 0.00000 -0.11500 -0.62532 D7 -2.07997 0.02151 0.15136 0.00000 0.15537 -1.92460 D8 -3.12722 -0.00337 0.02874 0.00000 0.03165 -3.09558 D9 1.29975 0.00330 0.00001 0.00000 -0.00680 1.29295 D10 -1.90957 -0.00081 -0.00002 0.00000 -0.00014 -1.90971 D11 1.22155 -0.00081 -0.00213 0.00000 -0.00224 1.21931 D12 2.21374 0.00122 0.01324 0.00000 0.01385 2.22760 D13 -0.93833 0.00122 0.01113 0.00000 0.01175 -0.92657 D14 0.29604 -0.00295 -0.03481 0.00000 -0.03531 0.26072 D15 -2.85604 -0.00294 -0.03692 0.00000 -0.03741 -2.89345 D16 2.34280 -0.00101 0.02068 0.00000 0.02851 2.37131 D17 1.08494 -0.00404 -0.02150 0.00000 -0.01389 1.07105 D18 -1.10108 0.02789 0.25905 0.00000 0.24453 -0.85656 D19 -2.35894 0.02486 0.21687 0.00000 0.20213 -2.15681 D20 3.12656 0.00014 -0.00228 0.00000 -0.00229 3.12427 D21 -0.01783 0.00019 -0.00062 0.00000 -0.00063 -0.01847 D22 -0.00416 0.00015 -0.00002 0.00000 -0.00001 -0.00417 D23 3.13462 0.00020 0.00164 0.00000 0.00165 3.13627 D24 3.12100 -0.00294 -0.01341 0.00000 -0.01445 3.10655 D25 -0.00343 0.00334 0.02820 0.00000 0.02682 0.02340 D26 2.09873 -0.00402 -0.03455 0.00000 -0.03085 2.06788 D27 -1.02570 0.00226 0.00705 0.00000 0.01042 -1.01527 Item Value Threshold Converged? Maximum Force 0.060512 0.000450 NO RMS Force 0.013931 0.000300 NO Maximum Displacement 0.267115 0.001800 NO RMS Displacement 0.103560 0.001200 NO Predicted change in Energy=-4.664103D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624808 0.830471 -0.449053 2 6 0 -0.639263 0.706144 0.439888 3 6 0 0.708915 -0.087872 -1.628489 4 6 0 1.544482 -1.100530 -1.727557 5 6 0 -1.514837 -0.473721 0.333877 6 6 0 -2.022309 -1.135420 1.434779 7 1 0 0.697475 1.874356 -0.775867 8 1 0 1.502581 0.723607 0.191653 9 1 0 -1.456356 0.784310 -0.359577 10 1 0 -0.821388 1.579968 1.049213 11 1 0 0.016488 0.119350 -2.422576 12 1 0 1.556586 -1.741593 -2.588645 13 1 0 2.251743 -1.329561 -0.951787 14 1 0 -1.077165 -1.567528 0.580676 15 1 0 -2.685911 -1.976446 1.342928 16 1 0 -1.817771 -0.804890 2.447312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550338 0.000000 3 C 1.497162 2.593497 0.000000 4 C 2.491814 3.568001 1.316611 0.000000 5 C 2.625257 1.473075 2.990791 3.741903 0.000000 6 C 3.797470 2.508781 4.235628 4.766926 1.381072 7 H 1.096259 2.151661 2.139493 3.236214 3.411645 8 H 1.091975 2.156251 2.145069 2.648132 3.249405 9 H 2.083598 1.145816 2.656923 3.798556 1.437685 10 H 2.213149 1.080747 3.506223 4.526904 2.282589 11 H 2.184156 2.994668 1.073764 2.075072 3.208539 12 H 3.472978 4.470479 2.091708 1.073583 4.425187 13 H 2.750526 3.799838 2.092854 1.074473 4.070936 14 H 3.115679 2.319734 3.203104 3.524069 1.203695 15 H 4.695833 3.492928 4.890897 5.300126 2.155872 16 H 4.126685 2.775222 4.848754 5.368583 2.160567 6 7 8 9 10 6 C 0.000000 7 H 4.619841 0.000000 8 H 4.174469 1.705436 0.000000 9 H 2.688006 2.449589 3.010456 0.000000 10 H 2.994028 2.392598 2.620991 1.738086 0.000000 11 H 4.539860 2.501088 3.067213 2.620574 3.858596 12 H 5.418845 4.135133 3.716206 4.519597 5.470058 13 H 4.899072 3.565358 2.466617 4.309195 4.681185 14 H 1.345179 4.103184 3.472136 2.561055 3.192441 15 H 1.075235 5.546645 5.114605 3.468732 4.026263 16 H 1.084578 4.888119 4.295234 3.245736 2.938538 11 12 13 14 15 11 H 0.000000 12 H 2.421278 0.000000 13 H 3.042849 1.825464 0.000000 14 H 3.614023 4.124505 3.672425 0.000000 15 H 5.086683 5.788887 5.483120 1.826556 0.000000 16 H 5.285313 6.133887 5.328236 2.148126 1.829173 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.831340 1.042483 0.234038 2 6 0 -0.707966 0.996379 0.055272 3 6 0 1.615611 -0.055307 -0.415015 4 6 0 2.230293 -1.019568 0.237543 5 6 0 -1.369862 -0.233568 -0.412784 6 6 0 -2.527033 -0.728395 0.155952 7 1 0 1.176643 2.018637 -0.126063 8 1 0 1.047760 1.096815 1.302973 9 1 0 -0.775523 0.890552 -1.083645 10 1 0 -1.187912 1.948379 0.232365 11 1 0 1.646037 -0.025961 -1.487947 12 1 0 2.768371 -1.794998 -0.274083 13 1 0 2.221552 -1.072598 1.310671 14 1 0 -1.286716 -1.242527 0.238346 15 1 0 -3.017272 -1.610177 -0.215877 16 1 0 -3.027235 -0.220271 0.973214 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5737742 1.9563260 1.6431331 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 217.2854690498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.454755695 A.U. after 14 cycles Convg = 0.6057D-08 -V/T = 2.0006 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017197067 0.015410210 0.022757092 2 6 -0.042671987 0.023893148 -0.077824624 3 6 -0.003427261 -0.005356197 0.000814511 4 6 0.000165949 0.001745648 -0.000904419 5 6 0.024685712 -0.062968187 0.033502940 6 6 -0.006641065 0.013626690 0.020076967 7 1 -0.005047105 -0.005891598 -0.002206890 8 1 -0.001838543 -0.008271348 -0.002760110 9 1 0.009997179 0.058350736 -0.008242423 10 1 0.008637264 -0.015627685 0.025286492 11 1 -0.001442949 -0.001441976 -0.001002015 12 1 0.000503407 0.000752872 -0.000166221 13 1 -0.000356156 -0.000297825 0.000326010 14 1 0.008162151 -0.016834799 -0.005890013 15 1 -0.000224425 0.001890648 -0.004236578 16 1 -0.007699238 0.001019663 0.000469282 ------------------------------------------------------------------- Cartesian Forces: Max 0.077824624 RMS 0.020927854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.044905919 RMS 0.008720571 Search for a local minimum. Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Linear search step of 0.843 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.41372. Iteration 1 RMS(Cart)= 0.12302100 RMS(Int)= 0.03000587 Iteration 2 RMS(Cart)= 0.03687447 RMS(Int)= 0.01003377 Iteration 3 RMS(Cart)= 0.00272382 RMS(Int)= 0.00993435 Iteration 4 RMS(Cart)= 0.00003417 RMS(Int)= 0.00993433 Iteration 5 RMS(Cart)= 0.00000143 RMS(Int)= 0.00993433 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00993433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92971 -0.00524 -0.00878 0.00000 -0.00878 2.92093 R2 2.82923 0.00330 -0.02262 0.00000 -0.02262 2.80661 R3 2.07163 -0.00529 0.01965 0.00000 0.01965 2.09128 R4 2.06353 -0.00229 0.01311 0.00000 0.01311 2.07665 R5 2.78371 0.00176 -0.06917 0.00000 -0.08025 2.70346 R6 2.16528 -0.00890 0.10956 0.00000 0.11335 2.27863 R7 2.04232 0.00017 -0.00798 0.00000 -0.00798 2.03434 R8 2.48803 -0.00144 0.00034 0.00000 0.00034 2.48837 R9 2.02912 0.00139 -0.00340 0.00000 -0.00340 2.02572 R10 2.02878 -0.00031 0.00027 0.00000 0.00027 2.02904 R11 2.03046 0.00006 -0.00054 0.00000 -0.00054 2.02992 R12 2.60985 0.00183 0.11517 0.00000 0.11626 2.72610 R13 2.71683 0.04491 0.38088 0.00000 0.38775 3.10458 R14 2.27465 0.01074 0.22847 0.00000 0.23110 2.50575 R15 2.54202 0.01448 0.20054 0.00000 0.19706 2.73908 R16 2.03190 -0.00098 0.00321 0.00000 0.00321 2.03511 R17 2.04956 -0.00070 0.01746 0.00000 0.01746 2.06701 A1 2.03568 -0.00874 0.07018 0.00000 0.07208 2.10776 A2 1.87690 0.00130 -0.01228 0.00000 -0.01055 1.86635 A3 1.88718 0.00507 -0.01026 0.00000 -0.00842 1.87876 A4 1.92358 0.00200 -0.07056 0.00000 -0.07050 1.85308 A5 1.93589 -0.00098 -0.10849 0.00000 -0.10814 1.82775 A6 1.78730 0.00293 0.14288 0.00000 0.14021 1.92752 A7 2.10319 0.00190 0.03702 0.00000 0.02174 2.12493 A8 1.74762 -0.00153 -0.09131 0.00000 -0.08851 1.65911 A9 1.97778 0.00646 0.12965 0.00000 0.11006 2.08784 A10 2.19939 -0.00682 -0.12600 0.00000 -0.14153 2.05787 A11 1.79061 -0.00621 0.04657 0.00000 0.07354 1.86415 A12 2.17330 -0.00056 0.00157 0.00000 0.00157 2.17487 A13 2.01306 0.00140 -0.01148 0.00000 -0.01148 2.00159 A14 2.09675 -0.00084 0.00988 0.00000 0.00987 2.10662 A15 2.12560 -0.00009 -0.00134 0.00000 -0.00134 2.12427 A16 2.12629 -0.00002 -0.00033 0.00000 -0.00034 2.12595 A17 2.03129 0.00011 0.00167 0.00000 0.00167 2.03296 A18 2.14694 0.00794 0.00103 0.00000 0.02681 2.17375 A19 2.09088 0.00500 0.06974 0.00000 0.06908 2.15996 A20 2.52992 -0.00653 -0.01141 0.00000 -0.03471 2.49520 A21 2.64511 0.00156 0.02171 0.00000 0.03715 2.68225 A22 2.13346 -0.00569 0.00489 0.00000 -0.00015 2.13331 A23 2.12807 0.00506 0.00197 0.00000 0.00458 2.13265 A24 1.69929 -0.00433 -0.06931 0.00000 -0.06124 1.63804 A25 2.16295 0.00611 0.08872 0.00000 0.08216 2.24511 A26 2.02029 0.00034 -0.00862 0.00000 -0.00846 2.01183 D1 0.27044 0.01529 0.11889 0.00000 0.12660 0.39703 D2 -0.90054 -0.01084 -0.05602 0.00000 -0.05192 -0.95246 D3 -2.79519 -0.00514 -0.11037 0.00000 -0.12251 -2.91770 D4 2.44031 0.01270 0.06668 0.00000 0.07450 2.51482 D5 1.26933 -0.01343 -0.10823 0.00000 -0.10401 1.16532 D6 -0.62532 -0.00773 -0.16258 0.00000 -0.17460 -0.79992 D7 -1.92460 0.01896 0.21965 0.00000 0.22757 -1.69703 D8 -3.09558 -0.00716 0.04474 0.00000 0.04905 -3.04653 D9 1.29295 -0.00146 -0.00961 0.00000 -0.02154 1.27142 D10 -1.90971 -0.00191 -0.00020 0.00000 -0.00027 -1.90998 D11 1.21931 -0.00140 -0.00317 0.00000 -0.00322 1.21609 D12 2.22760 0.00132 0.01958 0.00000 0.02139 2.24899 D13 -0.92657 0.00183 0.01661 0.00000 0.01845 -0.90813 D14 0.26072 -0.00280 -0.04992 0.00000 -0.05169 0.20903 D15 -2.89345 -0.00230 -0.05289 0.00000 -0.05464 -2.94809 D16 2.37131 0.00251 0.04030 0.00000 0.06066 2.43196 D17 1.07105 -0.00878 -0.01963 0.00000 -0.00505 1.06600 D18 -0.85656 0.02638 0.34569 0.00000 0.31722 -0.53934 D19 -2.15681 0.01510 0.28575 0.00000 0.25151 -1.90531 D20 3.12427 0.00101 -0.00324 0.00000 -0.00325 3.12102 D21 -0.01847 0.00075 -0.00089 0.00000 -0.00091 -0.01938 D22 -0.00417 0.00047 -0.00001 0.00000 0.00001 -0.00417 D23 3.13627 0.00021 0.00233 0.00000 0.00235 3.13862 D24 3.10655 -0.00621 -0.02043 0.00000 -0.02463 3.08191 D25 0.02340 -0.00004 0.03792 0.00000 0.03370 0.05709 D26 2.06788 0.00116 -0.04362 0.00000 -0.03421 2.03367 D27 -1.01527 0.00733 0.01473 0.00000 0.02412 -0.99115 Item Value Threshold Converged? Maximum Force 0.044906 0.000450 NO RMS Force 0.008721 0.000300 NO Maximum Displacement 0.369590 0.001800 NO RMS Displacement 0.139044 0.001200 NO Predicted change in Energy=-2.036005D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603469 0.786075 -0.472929 2 6 0 -0.668654 0.671505 0.397554 3 6 0 0.767568 -0.046636 -1.691726 4 6 0 1.619765 -1.043826 -1.807102 5 6 0 -1.487462 -0.501522 0.383280 6 6 0 -2.087749 -1.094435 1.553400 7 1 0 0.671455 1.838789 -0.807382 8 1 0 1.464256 0.528029 0.159582 9 1 0 -1.436701 0.876991 -0.508993 10 1 0 -0.867946 1.415966 1.149199 11 1 0 0.114957 0.212076 -2.501834 12 1 0 1.686677 -1.627979 -2.705530 13 1 0 2.283601 -1.316628 -1.007866 14 1 0 -1.057159 -1.704791 0.737142 15 1 0 -2.742270 -1.947541 1.493425 16 1 0 -1.995730 -0.645427 2.546555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545692 0.000000 3 C 1.485195 2.635062 0.000000 4 C 2.482220 3.611057 1.316791 0.000000 5 C 2.600576 1.430609 3.098021 3.840147 0.000000 6 C 3.858106 2.543296 4.447647 5.004118 1.442591 7 H 1.106656 2.147165 2.084737 3.195028 3.399361 8 H 1.098914 2.150935 2.059844 2.522451 3.134111 9 H 2.042514 1.205797 2.666599 3.836224 1.642871 10 H 2.278843 1.076527 3.589564 4.580284 2.155734 11 H 2.164388 3.038350 1.071965 2.079516 3.376515 12 H 3.462009 4.523753 2.091221 1.073724 4.569990 13 H 2.744150 3.826707 2.092582 1.074187 4.101292 14 H 3.228989 2.431675 3.460998 3.751796 1.325985 15 H 4.746912 3.515710 5.106622 5.544144 2.213128 16 H 4.233476 2.848446 5.094840 5.673170 2.226837 6 7 8 9 10 6 C 0.000000 7 H 4.668009 0.000000 8 H 4.146306 1.811532 0.000000 9 H 2.926405 2.336325 2.997385 0.000000 10 H 2.820179 2.525222 2.684575 1.834005 0.000000 11 H 4.796228 2.413929 3.000595 2.611738 3.968059 12 H 5.715719 4.080701 3.592591 4.566743 5.536301 13 H 5.071306 3.549065 2.331742 4.347584 4.695982 14 H 1.449458 4.234457 3.417103 2.891800 3.153525 15 H 1.076933 5.593168 5.059885 3.700293 3.865845 16 H 1.093815 4.953191 4.364188 3.459283 2.733833 11 12 13 14 15 11 H 0.000000 12 H 2.428496 0.000000 13 H 3.044978 1.826286 0.000000 14 H 3.941979 4.403013 3.788983 0.000000 15 H 5.365611 6.111376 5.649237 1.862925 0.000000 16 H 5.538641 6.489216 5.603310 2.297204 1.833550 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.815489 0.980970 -0.269958 2 6 0 0.713181 0.947767 -0.043616 3 6 0 -1.704263 -0.002212 0.400292 4 6 0 -2.334645 -0.981300 -0.214481 5 6 0 1.384642 -0.239386 0.388182 6 6 0 2.659861 -0.687331 -0.116032 7 1 0 -1.166788 1.981023 0.048117 8 1 0 -0.996472 0.834319 -1.343899 9 1 0 0.644009 1.008346 1.158670 10 1 0 1.316621 1.780076 -0.363040 11 1 0 -1.796030 0.127260 1.460445 12 1 0 -2.952410 -1.678183 0.319938 13 1 0 -2.257464 -1.125865 -1.276094 14 1 0 1.395754 -1.371854 -0.301477 15 1 0 3.157632 -1.559015 0.274066 16 1 0 3.235421 -0.107153 -0.843051 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1165465 1.8053979 1.5591439 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 214.7452278684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.477015874 A.U. after 16 cycles Convg = 0.5128D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035710766 0.014593077 0.030722424 2 6 -0.059008392 0.030358193 -0.094040981 3 6 -0.017885873 -0.015773405 -0.005294007 4 6 -0.000878677 0.002512080 -0.002088908 5 6 -0.005622810 -0.120272582 0.057099367 6 6 0.022795847 0.031784562 -0.019054935 7 1 0.004127599 -0.010944187 0.012883471 8 1 -0.004084162 0.012576804 -0.001645320 9 1 0.019533876 0.035779055 0.032220534 10 1 0.016861214 0.000131654 0.009849566 11 1 -0.001263323 -0.002852197 -0.004829844 12 1 0.001270993 0.001498807 -0.000115490 13 1 -0.000492914 -0.000750886 0.000547000 14 1 -0.006627368 0.019336084 -0.004780364 15 1 0.000933289 0.003751181 -0.006139535 16 1 -0.005370065 -0.001728240 -0.005332977 ------------------------------------------------------------------- Cartesian Forces: Max 0.120272582 RMS 0.028900401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.042726274 RMS 0.012202877 Search for a local minimum. Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00635 0.01727 0.02004 0.02473 Eigenvalues --- 0.03194 0.03194 0.03417 0.04146 0.05246 Eigenvalues --- 0.05506 0.07423 0.10528 0.10776 0.13082 Eigenvalues --- 0.13538 0.15400 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16244 0.16463 0.19538 0.21890 Eigenvalues --- 0.22000 0.23585 0.25591 0.27217 0.30498 Eigenvalues --- 0.32098 0.33598 0.35371 0.35426 0.35640 Eigenvalues --- 0.36534 0.36633 0.36678 0.36800 0.36824 Eigenvalues --- 0.58227 0.628351000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.18768749D-02 EMin= 2.29992489D-03 Quartic linear search produced a step of -0.06846. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.873 Iteration 1 RMS(Cart)= 0.08129949 RMS(Int)= 0.00425272 Iteration 2 RMS(Cart)= 0.00441222 RMS(Int)= 0.00243841 Iteration 3 RMS(Cart)= 0.00001513 RMS(Int)= 0.00243839 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00243839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92093 -0.00335 0.00060 -0.01046 -0.00986 2.91108 R2 2.80661 0.01616 0.00155 0.03033 0.03188 2.83849 R3 2.09128 -0.01405 -0.00135 -0.02488 -0.02623 2.06505 R4 2.07665 -0.00710 -0.00090 -0.01226 -0.01316 2.06349 R5 2.70346 0.02623 0.00549 0.02673 0.03267 2.73613 R6 2.27863 -0.03136 -0.00776 -0.08788 -0.09539 2.18324 R7 2.03434 0.00385 0.00055 0.00608 0.00662 2.04097 R8 2.48837 -0.00239 -0.00002 -0.00271 -0.00273 2.48564 R9 2.02572 0.00373 0.00023 0.00646 0.00670 2.03242 R10 2.02904 -0.00064 -0.00002 -0.00115 -0.00116 2.02788 R11 2.02992 0.00029 0.00004 0.00048 0.00051 2.03043 R12 2.72610 -0.04273 -0.00796 -0.04419 -0.05137 2.67474 R13 3.10458 0.02244 -0.02655 0.15924 0.13215 3.23672 R14 2.50575 -0.01823 -0.01582 -0.02319 -0.03854 2.46721 R15 2.73908 -0.00606 -0.01349 0.02912 0.01444 2.75352 R16 2.03511 -0.00320 -0.00022 -0.00539 -0.00561 2.02950 R17 2.06701 -0.00600 -0.00120 -0.00925 -0.01045 2.05656 A1 2.10776 -0.03513 -0.00493 -0.08897 -0.09341 2.01434 A2 1.86635 0.00607 0.00072 0.00411 0.00509 1.87144 A3 1.87876 0.00894 0.00058 0.02718 0.02888 1.90764 A4 1.85308 0.01451 0.00483 0.03619 0.04000 1.89308 A5 1.82775 0.01483 0.00740 0.04134 0.04909 1.87684 A6 1.92752 -0.00926 -0.00960 -0.01903 -0.02946 1.89806 A7 2.12493 -0.00555 -0.00149 -0.01880 -0.02750 2.09743 A8 1.65911 0.01691 0.00606 0.10485 0.11597 1.77508 A9 2.08784 -0.00971 -0.00754 -0.03239 -0.04495 2.04289 A10 2.05787 0.01247 0.00969 0.01577 0.01705 2.07491 A11 1.86415 -0.01102 -0.00503 0.00301 -0.00461 1.85954 A12 2.17487 -0.00106 -0.00011 -0.00294 -0.00308 2.17179 A13 2.00159 0.00486 0.00079 0.01606 0.01681 2.01840 A14 2.10662 -0.00378 -0.00068 -0.01291 -0.01363 2.09300 A15 2.12427 0.00002 0.00009 -0.00008 0.00001 2.12427 A16 2.12595 0.00005 0.00002 0.00012 0.00014 2.12609 A17 2.03296 -0.00006 -0.00011 -0.00004 -0.00016 2.03280 A18 2.17375 0.00906 -0.00184 0.01818 0.01203 2.18578 A19 2.15996 -0.00478 -0.00473 0.00039 -0.00210 2.15786 A20 2.49520 -0.01760 0.00238 -0.08655 -0.08111 2.41409 A21 2.68225 0.00219 -0.00254 0.04494 0.03276 2.71501 A22 2.13331 -0.01091 0.00001 -0.04331 -0.04245 2.09086 A23 2.13265 0.00794 -0.00031 0.02751 0.02586 2.15851 A24 1.63804 0.00109 0.00419 0.00712 0.00941 1.64746 A25 2.24511 -0.00319 -0.00562 0.01551 0.01254 2.25765 A26 2.01183 0.00233 0.00058 0.01091 0.01112 2.02296 D1 0.39703 0.01504 -0.00867 0.15383 0.14272 0.53975 D2 -0.95246 -0.00827 0.00355 -0.02569 -0.02334 -0.97580 D3 -2.91770 -0.00288 0.00839 -0.08697 -0.07593 -2.99363 D4 2.51482 0.01499 -0.00510 0.14299 0.13608 2.65090 D5 1.16532 -0.00832 0.00712 -0.03653 -0.02998 1.13534 D6 -0.79992 -0.00293 0.01195 -0.09782 -0.08257 -0.88249 D7 -1.69703 0.01200 -0.01558 0.13702 0.11936 -1.57767 D8 -3.04653 -0.01130 -0.00336 -0.04250 -0.04670 -3.09323 D9 1.27142 -0.00592 0.00147 -0.10378 -0.09929 1.17212 D10 -1.90998 -0.00313 0.00002 -0.03560 -0.03559 -1.94557 D11 1.21609 -0.00190 0.00022 -0.02039 -0.02007 1.19602 D12 2.24899 0.00074 -0.00146 -0.00995 -0.01075 2.23824 D13 -0.90813 0.00198 -0.00126 0.00527 0.00477 -0.90336 D14 0.20903 -0.00199 0.00354 -0.02335 -0.02062 0.18841 D15 -2.94809 -0.00075 0.00374 -0.00813 -0.00510 -2.95319 D16 2.43196 0.00288 -0.00415 -0.05664 -0.06180 2.37016 D17 1.06600 -0.01554 0.00035 -0.10582 -0.10531 0.96068 D18 -0.53934 0.02259 -0.02172 0.18472 0.16680 -0.37254 D19 -1.90531 0.00417 -0.01722 0.13554 0.12329 -1.78202 D20 3.12102 0.00230 0.00022 0.02408 0.02423 -3.13793 D21 -0.01938 0.00156 0.00006 0.01706 0.01705 -0.00232 D22 -0.00417 0.00092 0.00000 0.00776 0.00783 0.00366 D23 3.13862 0.00018 -0.00016 0.00074 0.00065 3.13927 D24 3.08191 -0.01232 0.00169 -0.05914 -0.05734 3.02457 D25 0.05709 -0.00550 -0.00231 -0.00708 -0.00971 0.04738 D26 2.03367 0.00914 0.00234 0.03585 0.03685 2.07051 D27 -0.99115 0.01596 -0.00165 0.08791 0.08448 -0.90668 Item Value Threshold Converged? Maximum Force 0.042726 0.000450 NO RMS Force 0.012203 0.000300 NO Maximum Displacement 0.275049 0.001800 NO RMS Displacement 0.081426 0.001200 NO Predicted change in Energy=-2.600496D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621079 0.822353 -0.447917 2 6 0 -0.704142 0.713934 0.329965 3 6 0 0.729041 -0.054432 -1.662737 4 6 0 1.540253 -1.084601 -1.766770 5 6 0 -1.433170 -0.536789 0.354846 6 6 0 -2.020927 -1.116672 1.504482 7 1 0 0.727715 1.863581 -0.761984 8 1 0 1.450678 0.569077 0.215390 9 1 0 -1.479258 0.950479 -0.493443 10 1 0 -0.868712 1.429552 1.121973 11 1 0 0.085285 0.206514 -2.483835 12 1 0 1.584077 -1.680290 -2.658284 13 1 0 2.197588 -1.371047 -0.966570 14 1 0 -0.911609 -1.670360 0.738985 15 1 0 -2.634171 -1.992831 1.406092 16 1 0 -2.015650 -0.647824 2.486582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540476 0.000000 3 C 1.502063 2.572015 0.000000 4 C 2.494139 3.559260 1.315346 0.000000 5 C 2.590683 1.447899 2.996409 3.693589 0.000000 6 C 3.814693 2.542545 4.326888 4.835713 1.415410 7 H 1.092778 2.136411 2.118993 3.218943 3.417384 8 H 1.091952 2.162720 2.106391 2.582950 3.091759 9 H 2.104735 1.155319 2.693266 3.857507 1.712801 10 H 2.247827 1.080032 3.536896 4.524259 2.184856 11 H 2.193466 2.966166 1.075508 2.073184 3.303985 12 H 3.475098 4.460704 2.089405 1.073108 4.414785 13 H 2.750525 3.801077 2.091591 1.074458 3.952788 14 H 3.157767 2.428003 3.327345 3.554371 1.305592 15 H 4.686071 3.494229 4.948363 5.321442 2.160457 16 H 4.210113 2.868002 5.010218 5.561135 2.212670 6 7 8 9 10 6 C 0.000000 7 H 4.644761 0.000000 8 H 4.068852 1.775859 0.000000 9 H 2.925444 2.403456 3.038493 0.000000 10 H 2.820846 2.507240 2.634745 1.792163 0.000000 11 H 4.700386 2.474542 3.046566 2.638738 3.925275 12 H 5.535552 4.109541 3.651773 4.581648 5.475183 13 H 4.895578 3.558821 2.391440 4.374075 4.648394 14 H 1.457101 4.174809 3.296913 2.951255 3.123776 15 H 1.073966 5.556504 4.966602 3.688513 3.861383 16 H 1.088286 4.938257 4.319096 3.423863 2.737356 11 12 13 14 15 11 H 0.000000 12 H 2.415955 0.000000 13 H 3.041811 1.825903 0.000000 14 H 3.860443 4.215446 3.558878 0.000000 15 H 5.231069 5.866041 5.418674 1.875163 0.000000 16 H 5.463412 6.363463 5.495333 2.306204 1.832776 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813523 1.020437 -0.308892 2 6 0 0.689926 0.985453 0.025002 3 6 0 -1.654452 -0.005199 0.396163 4 6 0 -2.240817 -1.021911 -0.197646 5 6 0 1.330355 -0.267084 0.367657 6 6 0 2.583884 -0.704378 -0.123082 7 1 0 -1.181617 2.013705 -0.040398 8 1 0 -0.948247 0.874582 -1.382640 9 1 0 0.677208 1.094976 1.175047 10 1 0 1.296238 1.794756 -0.354318 11 1 0 -1.763155 0.131718 1.457368 12 1 0 -2.835648 -1.728042 0.349268 13 1 0 -2.154358 -1.186538 -1.255892 14 1 0 1.294979 -1.328800 -0.391342 15 1 0 3.028451 -1.599236 0.270608 16 1 0 3.213903 -0.111022 -0.782908 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7336114 1.9196342 1.6225770 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 216.1393074810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.508434335 A.U. after 14 cycles Convg = 0.5625D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015447229 0.001008483 0.015378712 2 6 -0.049930138 0.023475002 -0.063960966 3 6 -0.006966292 -0.003764352 -0.001966335 4 6 0.001219976 0.001684614 -0.001198164 5 6 0.008340853 -0.098765222 0.053202967 6 6 0.009509003 0.032380719 -0.014373575 7 1 0.002273753 -0.004339349 0.004879428 8 1 -0.002658152 0.004956307 -0.001179595 9 1 0.020533809 0.033561200 0.017962548 10 1 0.011375877 -0.002289523 0.008899124 11 1 -0.000956113 -0.001123811 -0.000220662 12 1 0.000260574 -0.000008183 0.000084084 13 1 -0.000013978 -0.000423540 0.000119691 14 1 -0.007108842 0.015757330 -0.014171791 15 1 0.003801964 -0.002014663 -0.001213283 16 1 -0.005129522 -0.000095013 -0.002242183 ------------------------------------------------------------------- Cartesian Forces: Max 0.098765222 RMS 0.022547456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030317766 RMS 0.008339186 Search for a local minimum. Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.14D-02 DEPred=-2.60D-02 R= 1.21D+00 SS= 1.41D+00 RLast= 4.78D-01 DXNew= 8.4853D-01 1.4341D+00 Trust test= 1.21D+00 RLast= 4.78D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00632 0.01711 0.01865 0.02259 Eigenvalues --- 0.03194 0.03206 0.03850 0.04224 0.05257 Eigenvalues --- 0.05599 0.05691 0.09789 0.11242 0.13013 Eigenvalues --- 0.13285 0.14520 0.15740 0.15998 0.16000 Eigenvalues --- 0.16000 0.16028 0.16776 0.18333 0.20911 Eigenvalues --- 0.21740 0.22003 0.26230 0.27301 0.28943 Eigenvalues --- 0.32046 0.34686 0.35362 0.35432 0.36244 Eigenvalues --- 0.36572 0.36633 0.36757 0.36800 0.38577 Eigenvalues --- 0.55172 0.628761000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.47830556D-02 EMin= 2.29973490D-03 Quartic linear search produced a step of 1.47863. Iteration 1 RMS(Cart)= 0.10371584 RMS(Int)= 0.04148739 Iteration 2 RMS(Cart)= 0.05343109 RMS(Int)= 0.01244801 Iteration 3 RMS(Cart)= 0.00310222 RMS(Int)= 0.01227919 Iteration 4 RMS(Cart)= 0.00004893 RMS(Int)= 0.01227918 Iteration 5 RMS(Cart)= 0.00000088 RMS(Int)= 0.01227918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91108 -0.00076 -0.01458 0.00338 -0.01120 2.89988 R2 2.83849 0.00423 0.04713 -0.01411 0.03303 2.87151 R3 2.06505 -0.00532 -0.03878 0.00193 -0.03685 2.02820 R4 2.06349 -0.00389 -0.01945 -0.00559 -0.02504 2.03845 R5 2.73613 0.01433 0.04831 0.01380 0.07301 2.80914 R6 2.18324 -0.02173 -0.14105 -0.08542 -0.22572 1.95752 R7 2.04097 0.00328 0.00980 0.00999 0.01978 2.06075 R8 2.48564 0.00000 -0.00404 0.00291 -0.00112 2.48452 R9 2.03242 0.00047 0.00990 -0.00555 0.00435 2.03677 R10 2.02788 -0.00005 -0.00172 0.00105 -0.00067 2.02721 R11 2.03043 0.00019 0.00076 0.00042 0.00118 2.03161 R12 2.67474 -0.03032 -0.07595 -0.04576 -0.11833 2.55641 R13 3.23672 0.02406 0.19540 0.23446 0.42109 3.65781 R14 2.46721 -0.02063 -0.05698 -0.06472 -0.11926 2.34796 R15 2.75352 -0.00002 0.02136 0.10050 0.11684 2.87036 R16 2.02950 -0.00042 -0.00829 0.00464 -0.00365 2.02585 R17 2.05656 -0.00209 -0.01545 0.00305 -0.01240 2.04416 A1 2.01434 -0.01098 -0.13813 0.03407 -0.10236 1.91198 A2 1.87144 0.00200 0.00752 -0.00106 0.00706 1.87850 A3 1.90764 0.00316 0.04271 -0.00524 0.04072 1.94836 A4 1.89308 0.00423 0.05914 -0.02277 0.03343 1.92650 A5 1.87684 0.00528 0.07259 -0.01594 0.05781 1.93465 A6 1.89806 -0.00360 -0.04356 0.01048 -0.03546 1.86260 A7 2.09743 -0.00541 -0.04067 -0.02187 -0.10588 1.99155 A8 1.77508 0.00506 0.17148 -0.02961 0.14616 1.92124 A9 2.04289 -0.00410 -0.06647 0.00088 -0.09894 1.94395 A10 2.07491 0.00429 0.02521 -0.01950 -0.05154 2.02337 A11 1.85954 -0.00510 -0.00681 -0.01483 -0.01952 1.84003 A12 2.17179 -0.00003 -0.00456 0.00374 -0.00088 2.17091 A13 2.01840 0.00065 0.02486 -0.01650 0.00831 2.02671 A14 2.09300 -0.00062 -0.02015 0.01276 -0.00744 2.08555 A15 2.12427 0.00013 0.00001 0.00139 0.00137 2.12565 A16 2.12609 0.00019 0.00021 0.00201 0.00219 2.12829 A17 2.03280 -0.00032 -0.00024 -0.00330 -0.00356 2.02924 A18 2.18578 -0.00071 0.01779 -0.05510 -0.06145 2.12432 A19 2.15786 0.00271 -0.00311 0.08014 0.08828 2.24614 A20 2.41409 -0.01197 -0.11993 -0.06066 -0.17503 2.23907 A21 2.71501 -0.00437 0.04844 -0.02024 -0.00400 2.71102 A22 2.09086 -0.00249 -0.06276 0.04318 -0.01579 2.07507 A23 2.15851 0.00246 0.03824 -0.01279 0.02040 2.17892 A24 1.64746 -0.00161 0.01392 -0.06989 -0.06181 1.58565 A25 2.25765 0.00366 0.01854 0.06343 0.09391 2.35156 A26 2.02296 0.00007 0.01645 -0.01640 -0.00032 2.02264 D1 0.53975 0.01137 0.21103 0.09564 0.29964 0.83939 D2 -0.97580 -0.00679 -0.03452 -0.05738 -0.10172 -1.07752 D3 -2.99363 -0.00200 -0.11227 -0.02002 -0.11836 -3.11199 D4 2.65090 0.01117 0.20122 0.08769 0.28359 2.93449 D5 1.13534 -0.00699 -0.04433 -0.06533 -0.11777 1.01757 D6 -0.88249 -0.00220 -0.12209 -0.02797 -0.13440 -1.01689 D7 -1.57767 0.00971 0.17649 0.09673 0.26739 -1.31028 D8 -3.09323 -0.00846 -0.06906 -0.05629 -0.13396 3.05599 D9 1.17212 -0.00366 -0.14681 -0.01892 -0.15060 1.02153 D10 -1.94557 -0.00202 -0.05262 -0.01941 -0.07181 -2.01738 D11 1.19602 -0.00156 -0.02967 -0.03682 -0.06610 1.12992 D12 2.23824 -0.00045 -0.01590 -0.02370 -0.03793 2.20030 D13 -0.90336 0.00000 0.00705 -0.04111 -0.03222 -0.93558 D14 0.18841 -0.00129 -0.03049 -0.01540 -0.04803 0.14037 D15 -2.95319 -0.00084 -0.00754 -0.03281 -0.04232 -2.99551 D16 2.37016 0.00425 -0.09138 -0.00228 -0.08965 2.28051 D17 0.96068 -0.01420 -0.15572 -0.11862 -0.26805 0.69263 D18 -0.37254 0.01977 0.24664 0.11099 0.35920 -0.01333 D19 -1.78202 0.00132 0.18230 -0.00535 0.18081 -1.60121 D20 -3.13793 0.00036 0.03583 -0.03915 -0.00345 -3.14138 D21 -0.00232 0.00050 0.02521 -0.01781 0.00728 0.00495 D22 0.00366 -0.00011 0.01158 -0.02105 -0.00934 -0.00568 D23 3.13927 0.00003 0.00096 0.00030 0.00138 3.14066 D24 3.02457 -0.00799 -0.08479 0.02598 -0.04601 2.97856 D25 0.04738 -0.00829 -0.01436 -0.07789 -0.08220 -0.03482 D26 2.07051 0.01409 0.05448 0.19871 0.23685 2.30736 D27 -0.90668 0.01380 0.12491 0.09484 0.20065 -0.70602 Item Value Threshold Converged? Maximum Force 0.030318 0.000450 NO RMS Force 0.008339 0.000300 NO Maximum Displacement 0.415388 0.001800 NO RMS Displacement 0.128460 0.001200 NO Predicted change in Energy=-4.161103D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601337 0.817651 -0.388327 2 6 0 -0.820236 0.739272 0.184241 3 6 0 0.696410 -0.048107 -1.633487 4 6 0 1.457344 -1.115007 -1.739671 5 6 0 -1.347976 -0.644561 0.311812 6 6 0 -1.914379 -1.086824 1.457953 7 1 0 0.797825 1.844473 -0.631136 8 1 0 1.340378 0.524238 0.340590 9 1 0 -1.502002 1.103283 -0.505489 10 1 0 -0.930152 1.374517 1.063771 11 1 0 0.093021 0.258913 -2.472138 12 1 0 1.492574 -1.696671 -2.640353 13 1 0 2.075294 -1.455905 -0.928669 14 1 0 -0.752221 -1.672699 0.674824 15 1 0 -2.414357 -2.035126 1.456316 16 1 0 -2.004783 -0.506800 2.366535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534551 0.000000 3 C 1.519540 2.494858 0.000000 4 C 2.508794 3.511006 1.314751 0.000000 5 C 2.535366 1.486532 2.884348 3.507096 0.000000 6 C 3.655762 2.480749 4.177578 4.646946 1.352792 7 H 1.073278 2.122364 2.144027 3.228364 3.418904 8 H 1.078700 2.176911 2.153893 2.651093 2.931581 9 H 2.125876 1.035874 2.726004 3.898942 1.935630 10 H 2.182692 1.090501 3.456120 4.444902 2.194697 11 H 2.216493 2.849760 1.077810 2.070155 3.262379 12 H 3.491095 4.388763 2.089358 1.072754 4.229768 13 H 2.762892 3.800192 2.092841 1.075081 3.730395 14 H 3.027251 2.462296 3.172717 3.320088 1.242485 15 H 4.542626 3.443353 4.813731 5.104020 2.093019 16 H 4.016876 2.778174 4.848404 5.405290 2.161541 6 7 8 9 10 6 C 0.000000 7 H 4.506977 0.000000 8 H 3.799666 1.726742 0.000000 9 H 2.970139 2.419577 3.021634 0.000000 10 H 2.679978 2.465659 2.530073 1.692087 0.000000 11 H 4.613705 2.529829 3.088323 2.669226 3.846311 12 H 5.364266 4.130294 3.720433 4.622215 5.387238 13 H 4.663654 3.551471 2.464160 4.418774 4.584082 14 H 1.518931 4.059393 3.052411 3.108277 3.077087 15 H 1.072034 5.452234 4.679019 3.811913 3.739334 16 H 1.081722 4.729601 4.044452 3.330717 2.528117 11 12 13 14 15 11 H 0.000000 12 H 2.410675 0.000000 13 H 3.041760 1.824114 0.000000 14 H 3.787997 4.003758 3.257764 0.000000 15 H 5.194450 5.671099 5.116699 1.872106 0.000000 16 H 5.329151 6.222236 5.329746 2.406266 1.825385 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740590 1.026629 0.399443 2 6 0 -0.685859 0.999647 -0.165680 3 6 0 1.610817 0.046769 -0.369700 4 6 0 2.165617 -1.023609 0.154759 5 6 0 -1.243552 -0.367050 -0.341449 6 6 0 -2.469922 -0.699803 0.122597 7 1 0 1.115351 2.026211 0.288460 8 1 0 0.754342 0.805488 1.455143 9 1 0 -0.680669 1.294921 -1.158565 10 1 0 -1.329939 1.715281 0.346395 11 1 0 1.771489 0.271352 -1.411536 12 1 0 2.773701 -1.688088 -0.427909 13 1 0 2.032327 -1.284508 1.189150 14 1 0 -1.128536 -1.354674 0.403628 15 1 0 -2.890785 -1.645142 -0.157519 16 1 0 -3.123424 -0.036335 0.672931 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5599915 2.0731271 1.7220261 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 219.0229633178 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.550783267 A.U. after 14 cycles Convg = 0.9593D-08 -V/T = 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004537766 -0.006925412 -0.009836946 2 6 0.015530572 -0.011077888 0.016971588 3 6 0.008137859 0.005219409 0.001035783 4 6 0.001811827 0.000427872 -0.000735146 5 6 0.024382609 -0.055619708 0.050221367 6 6 -0.031589830 0.024390415 0.015926426 7 1 0.003337029 0.008324798 -0.004632451 8 1 0.000187339 -0.004882256 0.003235987 9 1 -0.019107942 0.027977780 -0.032519129 10 1 0.002411165 -0.006469955 0.005020541 11 1 -0.000882124 0.000242825 0.002608963 12 1 -0.000274247 -0.000606371 -0.000162421 13 1 0.000112128 0.000308887 -0.000296622 14 1 0.003118818 0.022161703 -0.053138667 15 1 0.009002897 -0.008037795 0.006818726 16 1 -0.011640334 0.004565698 -0.000518000 ------------------------------------------------------------------- Cartesian Forces: Max 0.055619708 RMS 0.017718088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047408570 RMS 0.010777861 Search for a local minimum. Step number 6 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.23D-02 DEPred=-4.16D-02 R= 1.02D+00 SS= 1.41D+00 RLast= 1.05D+00 DXNew= 1.4270D+00 3.1463D+00 Trust test= 1.02D+00 RLast= 1.05D+00 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00633 0.01644 0.01697 0.01842 Eigenvalues --- 0.03195 0.03208 0.04319 0.04350 0.05187 Eigenvalues --- 0.05245 0.05666 0.08936 0.10310 0.11958 Eigenvalues --- 0.12581 0.14815 0.15086 0.16000 0.16001 Eigenvalues --- 0.16010 0.16062 0.16708 0.17398 0.19986 Eigenvalues --- 0.21999 0.23631 0.26335 0.27547 0.28171 Eigenvalues --- 0.32448 0.35244 0.35404 0.35447 0.36561 Eigenvalues --- 0.36632 0.36647 0.36799 0.36817 0.48237 Eigenvalues --- 0.61284 0.630011000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.48222443D-02 EMin= 2.29073787D-03 Quartic linear search produced a step of 0.24077. Iteration 1 RMS(Cart)= 0.09316115 RMS(Int)= 0.01520208 Iteration 2 RMS(Cart)= 0.01747568 RMS(Int)= 0.00589376 Iteration 3 RMS(Cart)= 0.00045511 RMS(Int)= 0.00588154 Iteration 4 RMS(Cart)= 0.00000483 RMS(Int)= 0.00588153 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00588153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89988 0.01070 -0.00270 0.02686 0.02416 2.92404 R2 2.87151 -0.00464 0.00795 0.01035 0.01830 2.88982 R3 2.02820 0.00962 -0.00887 0.00483 -0.00404 2.02416 R4 2.03845 0.00364 -0.00603 -0.00088 -0.00691 2.03154 R5 2.80914 -0.00216 0.01758 0.03627 0.06007 2.86921 R6 1.95752 0.03437 -0.05435 0.02899 -0.01781 1.93971 R7 2.06075 0.00004 0.00476 0.00601 0.01077 2.07152 R8 2.48452 0.00095 -0.00027 -0.00040 -0.00067 2.48385 R9 2.03677 -0.00147 0.00105 0.00100 0.00205 2.03881 R10 2.02721 0.00046 -0.00016 0.00030 0.00014 2.02735 R11 2.03161 -0.00026 0.00028 -0.00019 0.00009 2.03170 R12 2.55641 0.00491 -0.02849 -0.04152 -0.06097 2.49544 R13 3.65781 0.01892 0.10138 0.16419 0.25728 3.91509 R14 2.34796 -0.04741 -0.02871 -0.15326 -0.17008 2.17788 R15 2.87036 0.03137 0.02813 0.19472 0.20710 3.07746 R16 2.02585 0.00290 -0.00088 0.00299 0.00211 2.02796 R17 2.04416 0.00299 -0.00299 0.00022 -0.00276 2.04139 A1 1.91198 0.01740 -0.02465 0.00549 -0.01895 1.89303 A2 1.87850 -0.00269 0.00170 0.00249 0.00417 1.88267 A3 1.94836 -0.00669 0.00980 -0.00673 0.00349 1.95186 A4 1.92650 -0.00742 0.00805 -0.00613 0.00156 1.92807 A5 1.93465 -0.00491 0.01392 0.01671 0.03082 1.96547 A6 1.86260 0.00370 -0.00854 -0.01286 -0.02165 1.84095 A7 1.99155 0.01463 -0.02549 0.02066 -0.02088 1.97067 A8 1.92124 -0.00747 0.03519 0.01881 0.05115 1.97239 A9 1.94395 -0.00384 -0.02382 -0.04404 -0.08121 1.86274 A10 2.02337 -0.00999 -0.01241 -0.05318 -0.08359 1.93978 A11 1.84003 0.00733 -0.00470 -0.00077 -0.00026 1.83976 A12 2.17091 0.00201 -0.00021 0.00561 0.00539 2.17630 A13 2.02671 -0.00292 0.00200 -0.00233 -0.00034 2.02636 A14 2.08555 0.00090 -0.00179 -0.00333 -0.00514 2.08042 A15 2.12565 0.00019 0.00033 0.00095 0.00128 2.12692 A16 2.12829 -0.00013 0.00053 -0.00039 0.00013 2.12842 A17 2.02924 -0.00006 -0.00086 -0.00054 -0.00140 2.02784 A18 2.12432 -0.00682 -0.01480 0.02181 -0.00601 2.11831 A19 2.24614 0.00031 0.02125 0.03746 0.05656 2.30270 A20 2.23907 -0.01167 -0.04214 -0.07262 -0.11766 2.12141 A21 2.71102 -0.00303 -0.00096 -0.02074 -0.02510 2.68592 A22 2.07507 0.00577 -0.00380 0.03342 0.02042 2.09548 A23 2.17892 -0.00472 0.00491 -0.02262 -0.01272 2.16620 A24 1.58565 0.00232 -0.01488 -0.04867 -0.05089 1.53476 A25 2.35156 0.01971 0.02261 0.12522 0.14127 2.49283 A26 2.02264 -0.00006 -0.00008 -0.00346 -0.00203 2.02061 D1 0.83939 0.00358 0.07214 0.09912 0.16955 1.00894 D2 -1.07752 0.00140 -0.02449 -0.01814 -0.04609 -1.12362 D3 -3.11199 -0.00068 -0.02850 -0.00225 -0.02591 -3.13790 D4 2.93449 0.00299 0.06828 0.09635 0.16311 3.09760 D5 1.01757 0.00082 -0.02835 -0.02091 -0.05254 0.96504 D6 -1.01689 -0.00127 -0.03236 -0.00501 -0.03235 -1.04924 D7 -1.31028 0.00213 0.06438 0.07854 0.14136 -1.16892 D8 3.05599 -0.00005 -0.03225 -0.03872 -0.07429 2.98170 D9 1.02153 -0.00213 -0.03626 -0.02282 -0.05410 0.96742 D10 -2.01738 -0.00026 -0.01729 -0.02522 -0.04242 -2.05980 D11 1.12992 -0.00024 -0.01591 -0.01628 -0.03210 1.09783 D12 2.20030 -0.00316 -0.00913 -0.02794 -0.03693 2.16338 D13 -0.93558 -0.00313 -0.00776 -0.01900 -0.02660 -0.96218 D14 0.14037 -0.00001 -0.01157 -0.01858 -0.03039 0.10998 D15 -2.99551 0.00001 -0.01019 -0.00964 -0.02006 -3.01557 D16 2.28051 0.01552 -0.02159 0.09498 0.08508 2.36559 D17 0.69263 -0.01780 -0.06454 -0.16464 -0.23469 0.45795 D18 -0.01333 0.01631 0.08648 0.19461 0.28631 0.27298 D19 -1.60121 -0.01700 0.04353 -0.06501 -0.03345 -1.63466 D20 -3.14138 -0.00041 -0.00083 0.00882 0.00798 -3.13341 D21 0.00495 -0.00029 0.00175 0.00492 0.00666 0.01161 D22 -0.00568 -0.00045 -0.00225 -0.00039 -0.00263 -0.00831 D23 3.14066 -0.00033 0.00033 -0.00430 -0.00395 3.13671 D24 2.97856 0.01560 -0.01108 0.09435 0.08558 3.06414 D25 -0.03482 0.00599 -0.01979 0.02294 0.00490 -0.02993 D26 2.30736 0.00897 0.05702 0.11682 0.17733 2.48469 D27 -0.70602 -0.00064 0.04831 0.04542 0.09664 -0.60938 Item Value Threshold Converged? Maximum Force 0.047409 0.000450 NO RMS Force 0.010778 0.000300 NO Maximum Displacement 0.397361 0.001800 NO RMS Displacement 0.097105 0.001200 NO Predicted change in Energy=-2.806330D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.605576 0.783645 -0.373844 2 6 0 -0.851009 0.699071 0.141379 3 6 0 0.714404 -0.042351 -1.656193 4 6 0 1.486410 -1.095779 -1.804280 5 6 0 -1.304093 -0.726511 0.401621 6 6 0 -1.970116 -1.047221 1.495859 7 1 0 0.824958 1.813239 -0.571703 8 1 0 1.313166 0.478438 0.375743 9 1 0 -1.529140 1.124707 -0.500935 10 1 0 -0.897751 1.301928 1.055728 11 1 0 0.115449 0.292464 -2.488756 12 1 0 1.533003 -1.638337 -2.728625 13 1 0 2.104627 -1.464829 -1.005838 14 1 0 -0.720225 -1.683682 0.668346 15 1 0 -2.342125 -2.045433 1.625627 16 1 0 -2.215057 -0.348702 2.282646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547336 0.000000 3 C 1.529226 2.496295 0.000000 4 C 2.520764 3.531374 1.314395 0.000000 5 C 2.555143 1.518320 2.962602 3.576208 0.000000 6 C 3.671791 2.477207 4.260498 4.779209 1.320529 7 H 1.071139 2.135116 2.152104 3.227871 3.454062 8 H 1.075042 2.187980 2.181399 2.694564 2.881426 9 H 2.165523 1.026448 2.780312 3.965200 2.071777 10 H 2.138290 1.096200 3.429380 4.428641 2.169685 11 H 2.225834 2.831427 1.078892 2.067670 3.377527 12 H 3.503015 4.402717 2.089830 1.072826 4.321919 13 H 2.775285 3.838535 2.092636 1.075127 3.761041 14 H 2.988581 2.443831 3.186788 3.365820 1.152485 15 H 4.548683 3.458139 4.911726 5.227215 2.077319 16 H 4.036722 2.746540 4.918338 5.564346 2.123876 6 7 8 9 10 6 C 0.000000 7 H 4.502164 0.000000 8 H 3.789754 1.708126 0.000000 9 H 2.983105 2.453745 3.043835 0.000000 10 H 2.619577 2.424396 2.455335 1.689159 0.000000 11 H 4.692706 2.547794 3.110381 2.710855 3.822167 12 H 5.519739 4.131225 3.763797 4.687616 5.373551 13 H 4.799626 3.545667 2.512263 4.490533 4.573759 14 H 1.628522 4.019175 2.982459 3.147794 3.015866 15 H 1.073153 5.454175 4.614465 3.902947 3.689963 16 H 1.080259 4.697126 4.094972 3.223312 2.442377 11 12 13 14 15 11 H 0.000000 12 H 2.407279 0.000000 13 H 3.040387 1.823418 0.000000 14 H 3.817172 4.076581 3.290985 0.000000 15 H 5.332315 5.843104 5.199549 1.917761 0.000000 16 H 5.348704 6.389363 5.542521 2.573452 1.823928 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.725420 1.003398 0.426262 2 6 0 -0.683489 0.964142 -0.212236 3 6 0 1.642478 0.071053 -0.366372 4 6 0 2.236983 -0.991750 0.128248 5 6 0 -1.274649 -0.433734 -0.254273 6 6 0 -2.530477 -0.659530 0.085889 7 1 0 1.081712 2.012220 0.374549 8 1 0 0.696585 0.762637 1.473601 9 1 0 -0.700583 1.334012 -1.169576 10 1 0 -1.314366 1.642755 0.373540 11 1 0 1.808641 0.334160 -1.399413 12 1 0 2.878283 -1.611134 -0.468453 13 1 0 2.106252 -1.291890 1.152320 14 1 0 -1.096939 -1.365140 0.400804 15 1 0 -2.947437 -1.642770 -0.019181 16 1 0 -3.209744 0.103678 0.436702 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8411564 1.9884616 1.6743162 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0936761702 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.591787392 A.U. after 15 cycles Convg = 0.1398D-08 -V/T = 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014756118 -0.008688494 -0.020974132 2 6 0.037351771 -0.024121780 0.040552492 3 6 0.010430508 0.008650536 0.004880314 4 6 0.001751118 -0.001210692 0.000599651 5 6 0.036129690 -0.032932617 0.053990447 6 6 -0.052523195 0.028160546 0.030871903 7 1 0.002050603 0.010537921 -0.006542471 8 1 0.000473094 -0.009591398 0.003700687 9 1 -0.024656753 0.019972045 -0.037667932 10 1 -0.004072070 -0.006549219 -0.000147318 11 1 -0.000846222 0.000805313 0.003652503 12 1 -0.000648561 -0.000721156 -0.000195771 13 1 0.000088966 0.000482858 -0.000360470 14 1 0.015693580 0.016429794 -0.077437960 15 1 0.010822252 -0.004522657 0.009836275 16 1 -0.017288661 0.003299000 -0.004758217 ------------------------------------------------------------------- Cartesian Forces: Max 0.077437960 RMS 0.022463631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.051233163 RMS 0.013918758 Search for a local minimum. Step number 7 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -4.10D-02 DEPred=-2.81D-02 R= 1.46D+00 SS= 1.41D+00 RLast= 7.05D-01 DXNew= 2.4000D+00 2.1136D+00 Trust test= 1.46D+00 RLast= 7.05D-01 DXMaxT set to 2.11D+00 Use linear search instead of GDIIS. Eigenvalues --- -1.03009 0.00104 0.00244 0.00673 0.01496 Eigenvalues --- 0.01708 0.03195 0.03208 0.03878 0.04378 Eigenvalues --- 0.04741 0.05654 0.05946 0.08815 0.10961 Eigenvalues --- 0.12371 0.12660 0.14476 0.15129 0.16000 Eigenvalues --- 0.16001 0.16023 0.16239 0.16667 0.18710 Eigenvalues --- 0.20919 0.22009 0.23829 0.26726 0.27812 Eigenvalues --- 0.29659 0.32470 0.35255 0.35432 0.35780 Eigenvalues --- 0.36551 0.36633 0.36721 0.36799 0.37260 Eigenvalues --- 0.52873 0.628521000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.03739632D+00 EMin=-1.03009176D+00 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.14988908 RMS(Int)= 0.03662098 Iteration 2 RMS(Cart)= 0.04600510 RMS(Int)= 0.00942596 Iteration 3 RMS(Cart)= 0.00191047 RMS(Int)= 0.00926716 Iteration 4 RMS(Cart)= 0.00005664 RMS(Int)= 0.00926709 Iteration 5 RMS(Cart)= 0.00000319 RMS(Int)= 0.00926709 Iteration 6 RMS(Cart)= 0.00000018 RMS(Int)= 0.00926709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92404 0.00372 0.00000 -0.14401 -0.14401 2.78003 R2 2.88982 -0.01075 0.00000 -0.12725 -0.12725 2.76257 R3 2.02416 0.01176 0.00000 0.04816 0.04816 2.07232 R4 2.03154 0.00561 0.00000 0.04213 0.04213 2.07366 R5 2.86921 -0.01550 0.00000 -0.26503 -0.26101 2.60820 R6 1.93971 0.04450 0.00000 0.23269 0.23800 2.17771 R7 2.07152 -0.00355 0.00000 -0.07336 -0.07336 1.99816 R8 2.48385 0.00186 0.00000 0.01579 0.01579 2.49963 R9 2.03881 -0.00210 0.00000 -0.01266 -0.01266 2.02615 R10 2.02735 0.00051 0.00000 0.00114 0.00114 2.02848 R11 2.03170 -0.00038 0.00000 -0.00273 -0.00273 2.02897 R12 2.49544 0.01704 0.00000 0.17192 0.19300 2.68844 R13 3.91509 0.00913 0.00000 -0.20684 -0.21280 3.70229 R14 2.17788 -0.05123 0.00000 -0.18383 -0.16319 2.01469 R15 3.07746 0.04870 0.00000 0.51634 0.48879 3.56625 R16 2.02796 0.00164 0.00000 -0.02466 -0.02466 2.00331 R17 2.04139 0.00259 0.00000 -0.00761 -0.00761 2.03379 A1 1.89303 0.01947 0.00000 0.04927 0.04943 1.94246 A2 1.88267 -0.00307 0.00000 -0.00666 -0.00670 1.87597 A3 1.95186 -0.00817 0.00000 -0.03336 -0.03295 1.91891 A4 1.92807 -0.00786 0.00000 -0.01120 -0.01141 1.91665 A5 1.96547 -0.00720 0.00000 -0.05279 -0.05251 1.91296 A6 1.84095 0.00604 0.00000 0.05506 0.05508 1.89603 A7 1.97067 0.01247 0.00000 -0.04413 -0.04865 1.92202 A8 1.97239 -0.00982 0.00000 -0.04518 -0.04784 1.92454 A9 1.86274 0.00222 0.00000 0.14052 0.13954 2.00228 A10 1.93978 -0.00657 0.00000 0.05401 0.05069 1.99048 A11 1.83976 0.00792 0.00000 0.00512 0.00467 1.84443 A12 2.17630 0.00147 0.00000 -0.01093 -0.01098 2.16531 A13 2.02636 -0.00372 0.00000 -0.01956 -0.01961 2.00675 A14 2.08042 0.00226 0.00000 0.03075 0.03070 2.11112 A15 2.12692 0.00000 0.00000 -0.00445 -0.00445 2.12247 A16 2.12842 -0.00011 0.00000 0.00025 0.00024 2.12866 A17 2.02784 0.00011 0.00000 0.00419 0.00418 2.03202 A18 2.11831 -0.00551 0.00000 0.06033 0.05846 2.17677 A19 2.30270 -0.00297 0.00000 -0.09544 -0.09349 2.20921 A20 2.12141 -0.01557 0.00000 -0.03214 -0.06454 2.05687 A21 2.68592 -0.00849 0.00000 -0.13584 -0.17184 2.51408 A22 2.09548 0.00219 0.00000 -0.01194 -0.01450 2.08098 A23 2.16620 -0.00362 0.00000 -0.03214 -0.01686 2.14933 A24 1.53476 0.00765 0.00000 0.04070 0.02867 1.56343 A25 2.49283 0.02168 0.00000 0.16929 0.13506 2.62789 A26 2.02061 0.00170 0.00000 0.04245 0.02836 2.04896 D1 1.00894 -0.00212 0.00000 -0.13727 -0.13651 0.87244 D2 -1.12362 0.00468 0.00000 0.06816 0.06623 -1.05739 D3 -3.13790 -0.00102 0.00000 -0.00002 0.00087 -3.13703 D4 3.09760 -0.00233 0.00000 -0.12677 -0.12584 2.97175 D5 0.96504 0.00448 0.00000 0.07866 0.07689 1.04193 D6 -1.04924 -0.00123 0.00000 0.01047 0.01153 -1.03771 D7 -1.16892 -0.00134 0.00000 -0.08249 -0.08162 -1.25054 D8 2.98170 0.00546 0.00000 0.12293 0.12111 3.10282 D9 0.96742 -0.00025 0.00000 0.05475 0.05576 1.02318 D10 -2.05980 0.00135 0.00000 0.04371 0.04371 -2.01609 D11 1.09783 0.00061 0.00000 0.02433 0.02455 1.12238 D12 2.16338 -0.00208 0.00000 0.02866 0.02859 2.19196 D13 -0.96218 -0.00282 0.00000 0.00928 0.00942 -0.95276 D14 0.10998 0.00016 0.00000 0.00061 0.00036 0.11034 D15 -3.01557 -0.00058 0.00000 -0.01877 -0.01880 -3.03438 D16 2.36559 0.02861 0.00000 0.30623 0.30825 2.67384 D17 0.45795 -0.02548 0.00000 -0.14777 -0.15071 0.30724 D18 0.27298 0.02183 0.00000 0.11761 0.12086 0.39384 D19 -1.63466 -0.03227 0.00000 -0.33639 -0.33810 -1.97276 D20 -3.13341 -0.00108 0.00000 -0.01696 -0.01712 3.13266 D21 0.01161 -0.00075 0.00000 -0.01170 -0.01185 -0.00024 D22 -0.00831 -0.00038 0.00000 0.00253 0.00269 -0.00563 D23 3.13671 -0.00004 0.00000 0.00780 0.00795 -3.13853 D24 3.06414 0.02008 0.00000 0.11532 0.11224 -3.10680 D25 -0.02993 0.01280 0.00000 0.15735 0.16213 0.13220 D26 2.48469 0.00941 0.00000 -0.02102 -0.01997 2.46472 D27 -0.60938 0.00213 0.00000 0.02101 0.02992 -0.57947 Item Value Threshold Converged? Maximum Force 0.051233 0.000450 NO RMS Force 0.013919 0.000300 NO Maximum Displacement 0.582019 0.001800 NO RMS Displacement 0.171681 0.001200 NO Predicted change in Energy=-6.079403D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.595227 0.773080 -0.387726 2 6 0 -0.721563 0.712908 0.265464 3 6 0 0.633088 -0.065758 -1.584403 4 6 0 1.406891 -1.130087 -1.718935 5 6 0 -1.107069 -0.601251 0.436716 6 6 0 -1.987017 -1.061379 1.455507 7 1 0 0.780062 1.818940 -0.660848 8 1 0 1.375722 0.450455 0.312908 9 1 0 -1.540704 1.090032 -0.452030 10 1 0 -0.810352 1.305025 1.136995 11 1 0 -0.026685 0.239636 -2.372455 12 1 0 1.397103 -1.723328 -2.613481 13 1 0 2.071360 -1.451922 -0.939381 14 1 0 -0.474927 -1.458909 0.398622 15 1 0 -2.200012 -2.097434 1.526530 16 1 0 -2.523048 -0.399362 2.113292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471127 0.000000 3 C 1.461889 2.421448 0.000000 4 C 2.460277 3.444530 1.322750 0.000000 5 C 2.338013 1.380202 2.720261 3.353579 0.000000 6 C 3.664796 2.483077 4.134884 4.647624 1.422660 7 H 1.096623 2.082363 2.103959 3.195188 3.259330 8 H 1.097336 2.114174 2.101849 2.574387 2.699197 9 H 2.160276 1.152394 2.709888 3.901576 1.959170 10 H 2.140885 1.057380 3.371731 4.359159 2.052394 11 H 2.147204 2.768656 1.072190 2.087672 3.125022 12 H 3.439338 4.325773 2.095294 1.073426 4.102881 13 H 2.726523 3.733438 2.099078 1.073685 3.566468 14 H 2.597181 2.189829 2.664762 2.851914 1.066129 15 H 4.440450 3.416742 4.672481 4.947581 2.149601 16 H 4.165735 2.810153 4.872929 5.537540 2.203784 6 7 8 9 10 6 C 0.000000 7 H 4.520168 0.000000 8 H 3.859946 1.782067 0.000000 9 H 2.909718 2.441488 3.082162 0.000000 10 H 2.661928 2.454743 2.487634 1.761998 0.000000 11 H 4.493198 2.464678 3.036834 2.589103 3.750390 12 H 5.333582 4.091599 3.645483 4.606253 5.301872 13 H 4.728471 3.527545 2.381424 4.443652 4.496261 14 H 1.887180 3.666302 2.660436 2.890776 2.880458 15 H 1.060105 5.385485 4.555271 3.809111 3.695893 16 H 1.076233 4.850490 4.377668 3.124767 2.606036 11 12 13 14 15 11 H 0.000000 12 H 2.436903 0.000000 13 H 3.052354 1.825074 0.000000 14 H 3.280982 3.556287 2.876436 0.000000 15 H 5.038585 5.497170 4.974136 2.157732 0.000000 16 H 5.173207 6.281946 5.615629 2.873592 1.825402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721224 1.002383 -0.355633 2 6 0 0.681472 0.968150 0.086506 3 6 0 -1.540284 0.058834 0.403297 4 6 0 -2.142244 -0.992944 -0.126867 5 6 0 1.136631 -0.334368 0.121623 6 6 0 2.496553 -0.721981 -0.034361 7 1 0 -1.090584 2.023300 -0.201092 8 1 0 -0.782412 0.765536 -1.425356 9 1 0 0.756318 1.256705 1.199675 10 1 0 1.322865 1.635027 -0.425297 11 1 0 -1.625756 0.273655 1.450263 12 1 0 -2.728634 -1.665599 0.469728 13 1 0 -2.065300 -1.224788 -1.172395 14 1 0 0.694122 -1.175256 -0.361827 15 1 0 2.745627 -1.752359 -0.024056 16 1 0 3.308328 -0.016659 -0.077025 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0031476 2.1514031 1.7792230 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 223.1784084725 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.621348019 A.U. after 15 cycles Convg = 0.2114D-08 -V/T = 2.0001 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.041356909 0.036380130 0.006353646 2 6 -0.049159487 0.062524339 -0.055577834 3 6 0.015631594 -0.019256846 -0.022280821 4 6 -0.006675104 0.006774675 -0.006206058 5 6 -0.076966431 -0.142155173 0.164416857 6 6 0.030815004 0.051010014 -0.066301316 7 1 0.006859202 -0.006263116 0.001418225 8 1 -0.004963485 0.004837642 -0.003958991 9 1 0.030191360 0.006406455 0.015626025 10 1 0.002327902 0.011108986 0.016480504 11 1 -0.001636250 -0.002282393 -0.004411450 12 1 0.000407527 -0.000208261 0.000143379 13 1 0.000529154 0.000622696 0.000486387 14 1 0.013967293 0.000068322 -0.047653563 15 1 0.004334563 -0.010180595 0.006761338 16 1 -0.007019750 0.000613126 -0.005296329 ------------------------------------------------------------------- Cartesian Forces: Max 0.164416857 RMS 0.040653882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.090863748 RMS 0.020698000 Search for a local minimum. Step number 8 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -2.96D-02 DEPred=-6.08D-01 R= 4.86D-02 Trust test= 4.86D-02 RLast= 9.92D-01 DXMaxT set to 1.06D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00528 0.00778 0.01743 0.01926 Eigenvalues --- 0.03194 0.03206 0.03295 0.03839 0.04242 Eigenvalues --- 0.04835 0.05655 0.06833 0.09183 0.11412 Eigenvalues --- 0.12597 0.13733 0.15122 0.15309 0.16000 Eigenvalues --- 0.16001 0.16032 0.16630 0.17310 0.19517 Eigenvalues --- 0.21591 0.22014 0.24677 0.26869 0.28493 Eigenvalues --- 0.32387 0.35206 0.35432 0.35742 0.36544 Eigenvalues --- 0.36633 0.36674 0.36799 0.37148 0.42118 Eigenvalues --- 0.61366 0.633741000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.52209732D-02 EMin= 2.27328968D-03 Quartic linear search produced a step of -0.26724. Iteration 1 RMS(Cart)= 0.19688011 RMS(Int)= 0.01695712 Iteration 2 RMS(Cart)= 0.02083950 RMS(Int)= 0.00449706 Iteration 3 RMS(Cart)= 0.00072191 RMS(Int)= 0.00447436 Iteration 4 RMS(Cart)= 0.00000577 RMS(Int)= 0.00447436 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00447436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78003 0.05958 0.03849 0.10826 0.14675 2.92678 R2 2.76257 0.03486 0.03401 0.03980 0.07381 2.83638 R3 2.07232 -0.00517 -0.01287 0.00633 -0.00654 2.06578 R4 2.07366 -0.00748 -0.01126 -0.00586 -0.01712 2.05654 R5 2.60820 0.09086 0.06975 0.14558 0.21730 2.82551 R6 2.17771 -0.03554 -0.06360 0.00500 -0.05904 2.11867 R7 1.99816 0.01961 0.01960 0.02326 0.04286 2.04102 R8 2.49963 -0.00857 -0.00422 -0.00401 -0.00823 2.49141 R9 2.02615 0.00360 0.00338 0.00267 0.00605 2.03220 R10 2.02848 -0.00001 -0.00030 0.00075 0.00044 2.02892 R11 2.02897 0.00049 0.00073 0.00005 0.00078 2.02975 R12 2.68844 -0.08036 -0.05158 -0.07658 -0.11928 2.56916 R13 3.70229 0.01869 0.05687 0.19477 0.25047 3.95276 R14 2.01469 0.00655 0.04361 -0.18983 -0.13335 1.88134 R15 3.56625 0.00427 -0.13063 0.21840 0.07486 3.64111 R16 2.00331 0.00953 0.00659 0.01307 0.01966 2.02297 R17 2.03379 0.00064 0.00203 -0.00016 0.00187 2.03566 A1 1.94246 0.01504 -0.01321 0.05034 0.03674 1.97920 A2 1.87597 0.00058 0.00179 0.00721 0.00930 1.88527 A3 1.91891 -0.00498 0.00880 -0.01615 -0.00819 1.91072 A4 1.91665 -0.00858 0.00305 -0.03602 -0.03296 1.88369 A5 1.91296 -0.00144 0.01403 0.00731 0.02086 1.93383 A6 1.89603 -0.00096 -0.01472 -0.01445 -0.02911 1.86693 A7 1.92202 0.04699 0.01300 0.09092 0.10241 2.02443 A8 1.92454 -0.00284 0.01279 -0.00162 0.00661 1.93115 A9 2.00228 -0.01812 -0.03729 -0.06330 -0.09902 1.90327 A10 1.99048 -0.01663 -0.01355 -0.08068 -0.09189 1.89859 A11 1.84443 0.00823 -0.00125 0.01914 0.01745 1.86189 A12 2.16531 0.00632 0.00294 0.01761 0.02054 2.18586 A13 2.00675 0.00059 0.00524 -0.00477 0.00047 2.00722 A14 2.11112 -0.00691 -0.00820 -0.01283 -0.02104 2.09008 A15 2.12247 0.00103 0.00119 0.00334 0.00452 2.12699 A16 2.12866 -0.00111 -0.00006 -0.00279 -0.00286 2.12581 A17 2.03202 0.00009 -0.00112 -0.00052 -0.00164 2.03038 A18 2.17677 -0.00740 -0.01562 -0.03081 -0.05789 2.11888 A19 2.20921 -0.01764 0.02499 -0.00224 0.00769 2.21689 A20 2.05687 -0.01767 0.01725 -0.16122 -0.14241 1.91446 A21 2.51408 -0.02615 0.04592 -0.14423 -0.08924 2.42484 A22 2.08098 0.00248 0.00388 -0.00575 -0.01261 2.06837 A23 2.14933 -0.00278 0.00451 0.01948 0.03146 2.18079 A24 1.56343 -0.00028 -0.00766 0.00024 0.00481 1.56824 A25 2.62789 0.00370 -0.03609 0.08834 0.04605 2.67394 A26 2.04896 0.00038 -0.00758 -0.00907 -0.01523 2.03373 D1 0.87244 0.00237 0.03648 0.09452 0.13221 1.00464 D2 -1.05739 0.00245 -0.01770 -0.01014 -0.02857 -1.08596 D3 -3.13703 0.00619 -0.00023 0.00930 0.00838 -3.12864 D4 2.97175 0.00112 0.03363 0.08476 0.11974 3.09149 D5 1.04193 0.00120 -0.02055 -0.01990 -0.04104 1.00089 D6 -1.03771 0.00495 -0.00308 -0.00045 -0.00409 -1.04179 D7 -1.25054 -0.00244 0.02181 0.06274 0.08583 -1.16471 D8 3.10282 -0.00236 -0.03237 -0.04192 -0.07494 3.02787 D9 1.02318 0.00139 -0.01490 -0.02247 -0.03799 0.98519 D10 -2.01609 -0.00079 -0.01168 -0.02291 -0.03509 -2.05118 D11 1.12238 -0.00021 -0.00656 -0.01617 -0.02323 1.09915 D12 2.19196 -0.00541 -0.00764 -0.04022 -0.04771 2.14425 D13 -0.95276 -0.00482 -0.00252 -0.03348 -0.03585 -0.98860 D14 0.11034 0.00189 -0.00010 -0.00501 -0.00477 0.10558 D15 -3.03438 0.00248 0.00502 0.00173 0.00710 -3.02728 D16 2.67384 0.02546 -0.08238 0.22700 0.14736 2.82120 D17 0.30724 -0.02542 0.04028 -0.29623 -0.26111 0.04613 D18 0.39384 0.02276 -0.03230 0.30315 0.27502 0.66885 D19 -1.97276 -0.02812 0.09035 -0.22008 -0.13345 -2.10621 D20 3.13266 0.00042 0.00457 0.00237 0.00694 3.13960 D21 -0.00024 -0.00016 0.00317 -0.00029 0.00288 0.00264 D22 -0.00563 -0.00022 -0.00072 -0.00477 -0.00549 -0.01111 D23 -3.13853 -0.00080 -0.00212 -0.00743 -0.00955 3.13511 D24 -3.10680 -0.00393 -0.03000 0.07166 0.04653 -3.06027 D25 0.13220 -0.00482 -0.04333 0.01422 -0.02425 0.10795 D26 2.46472 0.01911 0.00534 0.19542 0.19703 2.66175 D27 -0.57947 0.01822 -0.00799 0.13798 0.12625 -0.45322 Item Value Threshold Converged? Maximum Force 0.090864 0.000450 NO RMS Force 0.020698 0.000300 NO Maximum Displacement 0.613008 0.001800 NO RMS Displacement 0.193721 0.001200 NO Predicted change in Energy=-6.429273D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.627308 0.740703 -0.414935 2 6 0 -0.748533 0.614521 0.284970 3 6 0 0.726687 -0.057002 -1.682465 4 6 0 1.565940 -1.052113 -1.891214 5 6 0 -1.173857 -0.771939 0.648885 6 6 0 -2.148768 -0.995092 1.569810 7 1 0 0.783466 1.793006 -0.666489 8 1 0 1.415532 0.460191 0.281023 9 1 0 -1.564907 1.010402 -0.373658 10 1 0 -0.747354 1.223325 1.177096 11 1 0 0.048565 0.241625 -2.461852 12 1 0 1.589403 -1.588256 -2.821132 13 1 0 2.261141 -1.373633 -1.138214 14 1 0 -0.653453 -1.611187 0.522435 15 1 0 -2.364542 -2.005245 1.850920 16 1 0 -2.748554 -0.228658 2.031595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548783 0.000000 3 C 1.500947 2.549121 0.000000 4 C 2.504920 3.587511 1.318396 0.000000 5 C 2.581471 1.495194 3.091665 3.746610 0.000000 6 C 3.828680 2.490446 4.441345 5.077499 1.359541 7 H 1.093163 2.154326 2.111388 3.194827 3.484288 8 H 1.088275 2.169565 2.144127 2.651095 2.891090 9 H 2.209128 1.121150 2.846705 4.044644 2.091710 10 H 2.158050 1.080061 3.462531 4.465812 2.107602 11 H 2.184924 2.884345 1.075394 2.074082 3.492608 12 H 3.484173 4.468338 2.094178 1.073661 4.510321 13 H 2.768206 3.877673 2.093866 1.074099 3.918541 14 H 2.837322 2.240358 3.030158 3.326255 0.995563 15 H 4.650323 3.453529 5.082928 5.510057 2.093720 16 H 4.280376 2.785989 5.089303 5.889089 2.164882 6 7 8 9 10 6 C 0.000000 7 H 4.623042 0.000000 8 H 4.059932 1.753192 0.000000 9 H 2.853062 2.492604 3.100703 0.000000 10 H 2.653216 2.463078 2.462396 1.765946 0.000000 11 H 4.755211 2.483986 3.072415 2.748611 3.852163 12 H 5.797080 4.089615 3.721523 4.763699 5.417679 13 H 5.188832 3.526138 2.468238 4.572396 4.599554 14 H 1.926794 3.881598 2.937615 2.916583 2.910645 15 H 1.070510 5.538413 4.778275 3.831748 3.673282 16 H 1.077223 4.882821 4.569314 2.953224 2.615956 11 12 13 14 15 11 H 0.000000 12 H 2.419035 0.000000 13 H 3.042461 1.824694 0.000000 14 H 3.582137 4.026211 3.362892 0.000000 15 H 5.428767 6.134789 5.543537 2.201813 0.000000 16 H 5.313765 6.649462 6.037856 2.928890 1.826574 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772057 0.979634 -0.347957 2 6 0 0.708235 0.892660 0.099145 3 6 0 -1.679712 0.057623 0.412898 4 6 0 -2.372852 -0.932708 -0.113382 5 6 0 1.341643 -0.458732 0.008933 6 6 0 2.692817 -0.609319 0.010749 7 1 0 -1.116062 2.003754 -0.181096 8 1 0 -0.839550 0.792292 -1.417859 9 1 0 0.815561 1.197886 1.172595 10 1 0 1.293434 1.590443 -0.481521 11 1 0 -1.750146 0.257056 1.467287 12 1 0 -3.005929 -1.561549 0.483712 13 1 0 -2.331744 -1.157215 -1.162951 14 1 0 0.926018 -1.293442 -0.339868 15 1 0 3.097836 -1.589942 -0.131831 16 1 0 3.402139 0.185765 0.169222 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5744288 1.8128167 1.5657564 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 216.1284753323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.670591353 A.U. after 14 cycles Convg = 0.3789D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001738956 0.006794637 0.003278603 2 6 -0.018376346 0.008823983 -0.027724233 3 6 0.000919305 -0.004891418 -0.002333878 4 6 -0.002410230 0.001455762 0.000550510 5 6 -0.067622829 0.036930948 0.088641236 6 6 0.020909483 0.009315941 -0.033524234 7 1 -0.000912909 -0.003275008 0.003030868 8 1 -0.002134703 -0.001439120 -0.001917528 9 1 0.020625080 -0.000933989 0.008394808 10 1 0.000471924 0.002497547 0.001157138 11 1 -0.001137673 -0.000743422 -0.000911011 12 1 0.000174994 0.000526933 0.000079672 13 1 0.000347351 -0.000024511 0.000327879 14 1 0.048294154 -0.053740115 -0.038569443 15 1 -0.001585623 -0.001527250 0.003952941 16 1 0.000699066 0.000229081 -0.004433327 ------------------------------------------------------------------- Cartesian Forces: Max 0.088641236 RMS 0.022366203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061021879 RMS 0.011223081 Search for a local minimum. Step number 9 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.92D-02 DEPred=-6.43D-02 R= 7.66D-01 SS= 1.41D+00 RLast= 7.38D-01 DXNew= 1.7774D+00 2.2147D+00 Trust test= 7.66D-01 RLast= 7.38D-01 DXMaxT set to 1.78D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00639 0.01626 0.01702 0.01884 Eigenvalues --- 0.02988 0.03195 0.03207 0.03528 0.03998 Eigenvalues --- 0.05317 0.05669 0.06589 0.09561 0.11393 Eigenvalues --- 0.12820 0.13239 0.14330 0.15484 0.15913 Eigenvalues --- 0.16001 0.16001 0.16289 0.17042 0.20476 Eigenvalues --- 0.21343 0.22022 0.26667 0.28420 0.30060 Eigenvalues --- 0.32686 0.33971 0.35240 0.35450 0.35949 Eigenvalues --- 0.36549 0.36634 0.36774 0.36802 0.37641 Eigenvalues --- 0.52483 0.628621000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.25336794D-02 EMin= 2.32706187D-03 Quartic linear search produced a step of 0.20256. Iteration 1 RMS(Cart)= 0.07387335 RMS(Int)= 0.00867858 Iteration 2 RMS(Cart)= 0.00864463 RMS(Int)= 0.00490692 Iteration 3 RMS(Cart)= 0.00025045 RMS(Int)= 0.00490512 Iteration 4 RMS(Cart)= 0.00000541 RMS(Int)= 0.00490512 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00490512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92678 -0.00411 0.02973 -0.03099 -0.00127 2.92551 R2 2.83638 0.00375 0.01495 0.00381 0.01876 2.85514 R3 2.06578 -0.00398 -0.00132 -0.00838 -0.00971 2.05607 R4 2.05654 -0.00240 -0.00347 -0.00347 -0.00694 2.04960 R5 2.82551 0.00615 0.04402 -0.01191 0.03486 2.86037 R6 2.11867 -0.02080 -0.01196 -0.04302 -0.05229 2.06638 R7 2.04102 0.00236 0.00868 0.00117 0.00985 2.05087 R8 2.49141 -0.00283 -0.00167 -0.00339 -0.00506 2.48635 R9 2.03220 0.00117 0.00123 0.00265 0.00388 2.03608 R10 2.02892 -0.00033 0.00009 -0.00098 -0.00089 2.02804 R11 2.02975 0.00046 0.00016 0.00108 0.00124 2.03100 R12 2.56916 -0.05309 -0.02416 -0.06301 -0.07552 2.49364 R13 3.95276 0.00436 0.05073 0.14051 0.18800 4.14076 R14 1.88134 0.06102 -0.02701 0.19997 0.18993 2.07127 R15 3.64111 0.01760 0.01516 0.14995 0.14817 3.78929 R16 2.02297 0.00280 0.00398 0.00543 0.00941 2.03238 R17 2.03566 -0.00213 0.00038 -0.00406 -0.00369 2.03197 A1 1.97920 -0.00466 0.00744 -0.02063 -0.01327 1.96593 A2 1.88527 0.00008 0.00188 -0.00642 -0.00444 1.88083 A3 1.91072 0.00147 -0.00166 0.00598 0.00413 1.91485 A4 1.88369 0.00320 -0.00668 0.01866 0.01194 1.89564 A5 1.93383 0.00040 0.00423 -0.00752 -0.00340 1.93042 A6 1.86693 -0.00023 -0.00590 0.01204 0.00615 1.87307 A7 2.02443 -0.00972 0.02074 -0.06221 -0.04457 1.97986 A8 1.93115 -0.00381 0.00134 -0.02878 -0.02951 1.90164 A9 1.90327 0.00261 -0.02006 0.00410 -0.01797 1.88530 A10 1.89859 0.00293 -0.01861 -0.02394 -0.04455 1.85404 A11 1.86189 -0.00095 0.00354 -0.00778 -0.00493 1.85696 A12 2.18586 -0.00103 0.00416 -0.00589 -0.00173 2.18412 A13 2.00722 0.00118 0.00010 0.00637 0.00646 2.01368 A14 2.09008 -0.00015 -0.00426 -0.00049 -0.00476 2.08532 A15 2.12699 -0.00016 0.00092 -0.00131 -0.00041 2.12658 A16 2.12581 0.00001 -0.00058 0.00044 -0.00015 2.12565 A17 2.03038 0.00014 -0.00033 0.00091 0.00056 2.03094 A18 2.11888 0.00263 -0.01173 0.03057 0.00505 2.12393 A19 2.21689 -0.01271 0.00156 0.00025 -0.01039 2.20651 A20 1.91446 0.00298 -0.02885 -0.01427 -0.04102 1.87344 A21 2.42484 -0.01755 -0.01808 -0.07921 -0.09691 2.32793 A22 2.06837 0.00977 -0.00255 0.03523 0.02317 2.09154 A23 2.18079 -0.00973 0.00637 -0.03450 -0.01549 2.16531 A24 1.56824 -0.00356 0.00097 -0.01369 -0.00721 1.56103 A25 2.67394 0.00399 0.00933 0.02802 0.02064 2.69458 A26 2.03373 -0.00006 -0.00308 -0.00033 -0.00742 2.02632 D1 1.00464 0.00065 0.02678 0.06004 0.08746 1.09211 D2 -1.08596 -0.00225 -0.00579 -0.03771 -0.04442 -1.13038 D3 -3.12864 -0.00045 0.00170 -0.01402 -0.01214 -3.14078 D4 3.09149 0.00183 0.02425 0.06626 0.09123 -3.10046 D5 1.00089 -0.00108 -0.00831 -0.03149 -0.04066 0.96023 D6 -1.04179 0.00073 -0.00083 -0.00779 -0.00837 -1.05017 D7 -1.16471 0.00238 0.01739 0.08022 0.09828 -1.06643 D8 3.02787 -0.00052 -0.01518 -0.01753 -0.03360 2.99427 D9 0.98519 0.00128 -0.00770 0.00616 -0.00132 0.98387 D10 -2.05118 0.00018 -0.00711 -0.01221 -0.01946 -2.07065 D11 1.09915 -0.00015 -0.00470 -0.01121 -0.01604 1.08311 D12 2.14425 0.00078 -0.00966 -0.00413 -0.01374 2.13051 D13 -0.98860 0.00045 -0.00726 -0.00313 -0.01032 -0.99892 D14 0.10558 -0.00104 -0.00097 -0.02545 -0.02635 0.07923 D15 -3.02728 -0.00137 0.00144 -0.02445 -0.02293 -3.05020 D16 2.82120 0.01074 0.02985 0.12813 0.15829 2.97949 D17 0.04613 -0.00943 -0.05289 -0.15872 -0.21055 -0.16442 D18 0.66885 0.01198 0.05571 0.18725 0.24222 0.91107 D19 -2.10621 -0.00819 -0.02703 -0.09959 -0.12662 -2.23283 D20 3.13960 0.00020 0.00141 0.01022 0.01161 -3.13198 D21 0.00264 -0.00026 0.00058 0.00045 0.00101 0.00365 D22 -0.01111 0.00054 -0.00111 0.00920 0.00811 -0.00300 D23 3.13511 0.00008 -0.00193 -0.00056 -0.00248 3.13262 D24 -3.06027 -0.00312 0.00943 -0.01108 -0.00206 -3.06232 D25 0.10795 -0.00253 -0.00491 -0.02986 -0.03566 0.07229 D26 2.66175 0.00585 0.03991 0.07191 0.11201 2.77376 D27 -0.45322 0.00644 0.02557 0.05313 0.07840 -0.37482 Item Value Threshold Converged? Maximum Force 0.061022 0.000450 NO RMS Force 0.011223 0.000300 NO Maximum Displacement 0.386968 0.001800 NO RMS Displacement 0.077038 0.001200 NO Predicted change in Energy=-2.009867D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.621527 0.749818 -0.401566 2 6 0 -0.755748 0.644737 0.297522 3 6 0 0.692912 -0.065743 -1.671411 4 6 0 1.523366 -1.063696 -1.884850 5 6 0 -1.094219 -0.758504 0.753006 6 6 0 -2.137623 -1.004895 1.522345 7 1 0 0.788365 1.795702 -0.650747 8 1 0 1.405015 0.453051 0.287226 9 1 0 -1.517667 1.086551 -0.350534 10 1 0 -0.724597 1.255424 1.194133 11 1 0 0.003721 0.225615 -2.446662 12 1 0 1.534316 -1.602632 -2.812840 13 1 0 2.231566 -1.379981 -1.140862 14 1 0 -0.543091 -1.673369 0.506740 15 1 0 -2.309046 -2.001519 1.888455 16 1 0 -2.850719 -0.259911 1.826820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548112 0.000000 3 C 1.510875 2.545603 0.000000 4 C 2.510433 3.588293 1.315719 0.000000 5 C 2.559659 1.513642 3.090559 3.728696 0.000000 6 C 3.793858 2.476097 4.369670 5.001527 1.319577 7 H 1.088026 2.146677 2.125052 3.199905 3.469671 8 H 1.084601 2.169273 2.147673 2.651875 2.816201 9 H 2.166135 1.093479 2.821198 4.028097 2.191195 10 H 2.148008 1.085274 3.459213 4.462262 2.094545 11 H 2.199748 2.878020 1.077445 2.070573 3.523044 12 H 3.490193 4.468715 2.091135 1.073191 4.509657 13 H 2.770347 3.884903 2.091926 1.074756 3.877346 14 H 2.837814 2.337223 2.975989 3.218952 1.096069 15 H 4.626263 3.456367 5.042978 5.459370 2.076087 16 H 4.247558 2.747006 4.983236 5.792683 2.118245 6 7 8 9 10 6 C 0.000000 7 H 4.596421 0.000000 8 H 4.025097 1.750075 0.000000 9 H 2.875095 2.431215 3.057798 0.000000 10 H 2.685779 2.446331 2.449801 1.744555 0.000000 11 H 4.674669 2.511205 3.080502 2.729393 3.853095 12 H 5.712640 4.096312 3.721957 4.754919 5.415441 13 H 5.130611 3.522500 2.466298 4.556878 4.597439 14 H 2.005204 3.891916 2.892225 3.049897 3.013848 15 H 1.075491 5.519093 4.731078 3.895578 3.687850 16 H 1.075273 4.858685 4.581477 2.886323 2.686434 11 12 13 14 15 11 H 0.000000 12 H 2.412321 0.000000 13 H 3.040779 1.825169 0.000000 14 H 3.553552 3.916662 3.240276 0.000000 15 H 5.394651 6.085452 5.493653 2.266145 0.000000 16 H 5.161997 6.523640 5.990935 3.010917 1.824940 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761037 0.986787 -0.355543 2 6 0 0.715748 0.918452 0.103903 3 6 0 -1.656894 0.054063 0.425615 4 6 0 -2.347302 -0.940664 -0.089140 5 6 0 1.347812 -0.441501 -0.101368 6 6 0 2.642635 -0.636042 0.062550 7 1 0 -1.108077 2.007195 -0.206778 8 1 0 -0.823887 0.775973 -1.417601 9 1 0 0.784179 1.278027 1.134300 10 1 0 1.288285 1.613551 -0.501785 11 1 0 -1.721462 0.253282 1.482511 12 1 0 -2.975506 -1.566444 0.515423 13 1 0 -2.316854 -1.167277 -1.139293 14 1 0 0.829572 -1.363095 -0.390261 15 1 0 3.072079 -1.596228 -0.161732 16 1 0 3.325899 0.118450 0.409111 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3471281 1.8547140 1.5911447 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 216.4845034478 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.683799558 A.U. after 12 cycles Convg = 0.4461D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000560848 0.002499059 -0.002160212 2 6 0.009911956 0.000847729 -0.002835209 3 6 -0.000925346 0.001800890 0.000523876 4 6 0.000791509 -0.000636490 0.000707005 5 6 -0.017246763 -0.019407846 0.006755776 6 6 -0.001502752 -0.003381893 0.002775240 7 1 0.000866730 -0.000604366 0.000488497 8 1 -0.000454634 -0.001647875 -0.000615087 9 1 0.001478439 -0.008973751 0.002115756 10 1 0.000347130 0.002802689 -0.001641012 11 1 -0.000538234 -0.000288954 0.000791048 12 1 -0.000117798 -0.000194116 0.000006893 13 1 0.000073391 -0.000042862 -0.000085304 14 1 0.008180374 0.024488660 -0.006617316 15 1 -0.003936285 0.001047032 -0.001587579 16 1 0.002511434 0.001692095 0.001377629 ------------------------------------------------------------------- Cartesian Forces: Max 0.024488660 RMS 0.005967708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020978403 RMS 0.004340277 Search for a local minimum. Step number 10 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.32D-02 DEPred=-2.01D-02 R= 6.57D-01 SS= 1.41D+00 RLast= 5.65D-01 DXNew= 2.9891D+00 1.6943D+00 Trust test= 6.57D-01 RLast= 5.65D-01 DXMaxT set to 1.78D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00645 0.01411 0.01714 0.02791 Eigenvalues --- 0.03132 0.03198 0.03216 0.03692 0.04090 Eigenvalues --- 0.05726 0.05883 0.06498 0.09447 0.10682 Eigenvalues --- 0.12185 0.12867 0.14572 0.15606 0.15958 Eigenvalues --- 0.16001 0.16008 0.16183 0.17573 0.20678 Eigenvalues --- 0.21459 0.22013 0.26668 0.28142 0.29059 Eigenvalues --- 0.32560 0.34640 0.35265 0.35465 0.35897 Eigenvalues --- 0.36548 0.36634 0.36795 0.36851 0.37464 Eigenvalues --- 0.53638 0.628631000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.81929447D-03 EMin= 2.33287547D-03 Quartic linear search produced a step of -0.15586. Iteration 1 RMS(Cart)= 0.05760049 RMS(Int)= 0.00371227 Iteration 2 RMS(Cart)= 0.00308466 RMS(Int)= 0.00039688 Iteration 3 RMS(Cart)= 0.00002122 RMS(Int)= 0.00039637 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00039637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92551 0.00044 0.00020 0.00957 0.00977 2.93528 R2 2.85514 -0.00201 -0.00292 -0.00295 -0.00588 2.84926 R3 2.05607 -0.00056 0.00151 -0.00095 0.00057 2.05664 R4 2.04960 -0.00027 0.00108 -0.00205 -0.00096 2.04864 R5 2.86037 0.00477 -0.00543 0.03555 0.03060 2.89097 R6 2.06638 -0.00231 0.00815 -0.02511 -0.01654 2.04984 R7 2.05087 0.00023 -0.00154 0.00416 0.00262 2.05349 R8 2.48635 0.00103 0.00079 -0.00044 0.00035 2.48670 R9 2.03608 -0.00030 -0.00060 -0.00036 -0.00096 2.03512 R10 2.02804 0.00009 0.00014 0.00015 0.00029 2.02833 R11 2.03100 0.00000 -0.00019 0.00047 0.00028 2.03127 R12 2.49364 -0.00331 0.01177 -0.05318 -0.04112 2.45252 R13 4.14076 -0.00552 -0.02930 -0.05948 -0.08933 4.05143 R14 2.07127 -0.01745 -0.02960 -0.00842 -0.03776 2.03351 R15 3.78929 0.00619 -0.02309 0.08497 0.06155 3.85084 R16 2.03238 -0.00088 -0.00147 0.00376 0.00229 2.03468 R17 2.03197 -0.00010 0.00057 -0.00257 -0.00199 2.02998 A1 1.96593 -0.00254 0.00207 0.00190 0.00385 1.96977 A2 1.88083 0.00132 0.00069 0.01372 0.01434 1.89517 A3 1.91485 0.00067 -0.00064 -0.00933 -0.01003 1.90482 A4 1.89564 0.00084 -0.00186 0.00735 0.00538 1.90102 A5 1.93042 0.00003 0.00053 -0.01859 -0.01812 1.91231 A6 1.87307 -0.00018 -0.00096 0.00633 0.00544 1.87852 A7 1.97986 0.00134 0.00695 0.00285 0.00858 1.98844 A8 1.90164 0.00547 0.00460 -0.01478 -0.01105 1.89059 A9 1.88530 -0.00079 0.00280 0.02037 0.02232 1.90762 A10 1.85404 0.00196 0.00694 0.04704 0.05348 1.90752 A11 1.85696 -0.00211 0.00077 0.00504 0.00653 1.86349 A12 2.18412 -0.00083 0.00027 -0.00227 -0.00212 2.18200 A13 2.01368 -0.00004 -0.00101 -0.00202 -0.00314 2.01054 A14 2.08532 0.00088 0.00074 0.00458 0.00521 2.09053 A15 2.12658 -0.00003 0.00006 -0.00004 0.00003 2.12661 A16 2.12565 0.00013 0.00002 0.00020 0.00023 2.12588 A17 2.03094 -0.00009 -0.00009 -0.00015 -0.00024 2.03069 A18 2.12393 0.00291 -0.00079 0.03034 0.03071 2.15464 A19 2.20651 -0.02098 0.00162 -0.13905 -0.13772 2.06879 A20 1.87344 0.00098 0.00639 0.00426 0.00914 1.88258 A21 2.32793 -0.01291 0.01510 -0.10143 -0.08645 2.24148 A22 2.09154 -0.00230 -0.00361 0.00786 0.00427 2.09581 A23 2.16531 0.00275 0.00241 -0.00077 0.00163 2.16694 A24 1.56103 0.00756 0.00112 0.04854 0.04963 1.61066 A25 2.69458 -0.00675 -0.00322 -0.03928 -0.04250 2.65208 A26 2.02632 -0.00044 0.00116 -0.00719 -0.00605 2.02027 D1 1.09211 -0.00207 -0.01363 -0.04290 -0.05646 1.03564 D2 -1.13038 0.00058 0.00692 0.03963 0.04631 -1.08407 D3 -3.14078 0.00063 0.00189 0.03054 0.03254 -3.10824 D4 -3.10046 -0.00169 -0.01422 -0.02350 -0.03759 -3.13806 D5 0.96023 0.00096 0.00634 0.05903 0.06518 1.02542 D6 -1.05017 0.00102 0.00130 0.04994 0.05141 -0.99875 D7 -1.06643 -0.00080 -0.01532 -0.01328 -0.02853 -1.09496 D8 2.99427 0.00185 0.00524 0.06925 0.07425 3.06851 D9 0.98387 0.00190 0.00021 0.06016 0.06048 1.04434 D10 -2.07065 0.00059 0.00303 0.01976 0.02275 -2.04789 D11 1.08311 0.00011 0.00250 -0.00808 -0.00556 1.07755 D12 2.13051 -0.00005 0.00214 -0.00346 -0.00137 2.12914 D13 -0.99892 -0.00053 0.00161 -0.03129 -0.02968 -1.02861 D14 0.07923 -0.00036 0.00411 -0.00485 -0.00073 0.07850 D15 -3.05020 -0.00084 0.00357 -0.03268 -0.02905 -3.07925 D16 2.97949 -0.00145 -0.02467 0.10461 0.07975 3.05924 D17 -0.16442 0.00578 0.03282 0.09027 0.12339 -0.04102 D18 0.91107 -0.00251 -0.03775 0.04732 0.00881 0.91988 D19 -2.23283 0.00472 0.01974 0.03298 0.05245 -2.18038 D20 -3.13198 -0.00042 -0.00181 -0.02207 -0.02392 3.12729 D21 0.00365 -0.00029 -0.00016 -0.01998 -0.02018 -0.01652 D22 -0.00300 0.00007 -0.00126 0.00677 0.00555 0.00254 D23 3.13262 0.00020 0.00039 0.00886 0.00929 -3.14127 D24 -3.06232 -0.00248 0.00032 -0.02629 -0.02658 -3.08891 D25 0.07229 -0.00212 0.00556 -0.04535 -0.04041 0.03188 D26 2.77376 -0.00350 -0.01746 -0.02983 -0.04668 2.72708 D27 -0.37482 -0.00314 -0.01222 -0.04889 -0.06050 -0.43532 Item Value Threshold Converged? Maximum Force 0.020978 0.000450 NO RMS Force 0.004340 0.000300 NO Maximum Displacement 0.218812 0.001800 NO RMS Displacement 0.058359 0.001200 NO Predicted change in Energy=-4.752553D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.632361 0.766779 -0.406186 2 6 0 -0.728447 0.668868 0.336311 3 6 0 0.676851 -0.069160 -1.660212 4 6 0 1.493284 -1.080666 -1.864910 5 6 0 -1.098232 -0.751004 0.769450 6 6 0 -2.148255 -1.032031 1.478541 7 1 0 0.809705 1.807767 -0.669523 8 1 0 1.426174 0.457896 0.264416 9 1 0 -1.503222 1.050553 -0.319943 10 1 0 -0.709093 1.316732 1.208511 11 1 0 -0.038266 0.202827 -2.418119 12 1 0 1.472345 -1.650276 -2.774401 13 1 0 2.219133 -1.380309 -1.130899 14 1 0 -0.436491 -1.557579 0.505819 15 1 0 -2.330891 -2.045046 1.794355 16 1 0 -2.868879 -0.304704 1.803564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553282 0.000000 3 C 1.507766 2.550618 0.000000 4 C 2.506416 3.583620 1.315906 0.000000 5 C 2.584713 1.529833 3.085302 3.710052 0.000000 6 C 3.810478 2.492711 4.331295 4.943869 1.297819 7 H 1.088326 2.162106 2.126493 3.199888 3.501168 8 H 1.084091 2.166118 2.131541 2.627871 2.844139 9 H 2.156080 1.084726 2.793349 3.988492 2.143923 10 H 2.170067 1.086662 3.474350 4.477041 2.149357 11 H 2.194461 2.877574 1.076937 2.073414 3.491980 12 H 3.486571 4.460768 2.091448 1.073344 4.469389 13 H 2.766414 3.878151 2.092347 1.074902 3.874566 14 H 2.716033 2.251896 2.854226 3.093838 1.076088 15 H 4.640001 3.472615 4.988454 5.380016 2.060200 16 H 4.276652 2.771665 4.962402 5.752242 2.098515 6 7 8 9 10 6 C 0.000000 7 H 4.629056 0.000000 8 H 4.058390 1.753405 0.000000 9 H 2.826265 2.458701 3.045337 0.000000 10 H 2.767814 2.464726 2.487625 1.742889 0.000000 11 H 4.600097 2.520412 3.066862 2.695752 3.852692 12 H 5.619474 4.102155 3.698775 4.708805 5.424518 13 H 5.099466 3.516133 2.440223 4.519145 4.617507 14 H 2.037775 3.776239 2.754984 2.936350 2.971489 15 H 1.076705 5.547811 4.766652 3.839014 3.778226 16 H 1.074218 4.910262 4.625799 2.865489 2.765469 11 12 13 14 15 11 H 0.000000 12 H 2.417205 0.000000 13 H 3.042879 1.825288 0.000000 14 H 3.436135 3.796326 3.124517 0.000000 15 H 5.296603 5.957683 5.449927 2.342371 0.000000 16 H 5.108089 6.450935 5.971253 3.028259 1.821622 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782334 1.009879 -0.325940 2 6 0 0.714723 0.946728 0.083351 3 6 0 -1.640227 0.033618 0.438449 4 6 0 -2.312949 -0.961809 -0.098375 5 6 0 1.358006 -0.425344 -0.126392 6 6 0 2.618945 -0.661798 0.069711 7 1 0 -1.149046 2.018527 -0.145374 8 1 0 -0.868774 0.814419 -1.388756 9 1 0 0.793527 1.216876 1.130939 10 1 0 1.271727 1.693663 -0.475816 11 1 0 -1.668879 0.185248 1.504273 12 1 0 -2.898982 -1.635587 0.497155 13 1 0 -2.307094 -1.143283 -1.157831 14 1 0 0.744122 -1.230573 -0.490697 15 1 0 3.024398 -1.636682 -0.141244 16 1 0 3.322018 0.069745 0.422526 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1390407 1.8848897 1.6029788 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 216.8526947760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688103972 A.U. after 12 cycles Convg = 0.2368D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001623954 -0.000551557 0.003837229 2 6 -0.000734548 -0.004280702 -0.005476591 3 6 -0.004070070 0.000127404 0.000201076 4 6 0.000717650 -0.000409503 -0.000015167 5 6 0.021872862 0.011941016 -0.009036352 6 6 -0.020454774 -0.013071499 0.016271920 7 1 -0.000620726 -0.000952334 0.001475801 8 1 0.000754391 0.000210934 0.000397161 9 1 -0.001093289 0.000071735 -0.000861509 10 1 0.001312751 -0.001264071 -0.000994755 11 1 0.000076055 -0.000379724 -0.000384220 12 1 0.000261507 0.000244950 -0.000103044 13 1 -0.000032498 -0.000017345 -0.000078425 14 1 0.002297376 0.004633831 -0.003726645 15 1 -0.002764153 0.001769674 -0.000701168 16 1 0.000853512 0.001927190 -0.000805309 ------------------------------------------------------------------- Cartesian Forces: Max 0.021872862 RMS 0.005965985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020871184 RMS 0.003256574 Search for a local minimum. Step number 11 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -4.30D-03 DEPred=-4.75D-03 R= 9.06D-01 SS= 1.41D+00 RLast= 3.36D-01 DXNew= 2.9891D+00 1.0086D+00 Trust test= 9.06D-01 RLast= 3.36D-01 DXMaxT set to 1.78D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00639 0.01477 0.01738 0.02660 Eigenvalues --- 0.03175 0.03202 0.03221 0.03822 0.04279 Eigenvalues --- 0.05117 0.05757 0.06243 0.09455 0.10805 Eigenvalues --- 0.11556 0.12877 0.14212 0.15742 0.15953 Eigenvalues --- 0.16001 0.16006 0.16312 0.17634 0.20743 Eigenvalues --- 0.21174 0.22012 0.26712 0.28507 0.32012 Eigenvalues --- 0.32898 0.35249 0.35441 0.35793 0.36546 Eigenvalues --- 0.36632 0.36697 0.36798 0.37372 0.39490 Eigenvalues --- 0.61196 0.628971000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.33845992D-03 EMin= 2.29680040D-03 Quartic linear search produced a step of -0.01670. Iteration 1 RMS(Cart)= 0.05390298 RMS(Int)= 0.00250163 Iteration 2 RMS(Cart)= 0.00271670 RMS(Int)= 0.00046909 Iteration 3 RMS(Cart)= 0.00000682 RMS(Int)= 0.00046907 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93528 -0.00379 -0.00016 -0.02090 -0.02106 2.91422 R2 2.84926 0.00047 0.00010 -0.01171 -0.01161 2.83766 R3 2.05664 -0.00137 -0.00001 0.00032 0.00031 2.05695 R4 2.04864 0.00074 0.00002 0.00515 0.00517 2.05381 R5 2.89097 -0.00604 -0.00051 -0.03489 -0.03550 2.85546 R6 2.04984 0.00205 0.00028 0.00861 0.00915 2.05899 R7 2.05349 -0.00153 -0.00004 -0.00917 -0.00922 2.04428 R8 2.48670 0.00076 -0.00001 0.00279 0.00278 2.48948 R9 2.03512 0.00012 0.00002 -0.00129 -0.00127 2.03384 R10 2.02833 -0.00005 0.00000 0.00007 0.00007 2.02839 R11 2.03127 -0.00007 0.00000 -0.00029 -0.00030 2.03097 R12 2.45252 0.02087 0.00069 0.04614 0.04828 2.50080 R13 4.05143 -0.00074 0.00149 -0.00938 -0.00796 4.04347 R14 2.03351 -0.00642 0.00063 -0.01100 -0.00900 2.02451 R15 3.85084 0.00745 -0.00103 0.08137 0.07871 3.92954 R16 2.03468 -0.00140 -0.00004 -0.00507 -0.00510 2.02957 R17 2.02998 0.00049 0.00003 0.00066 0.00069 2.03067 A1 1.96977 -0.00399 -0.00006 -0.00739 -0.00747 1.96230 A2 1.89517 -0.00012 -0.00024 -0.00616 -0.00643 1.88874 A3 1.90482 0.00169 0.00017 0.00789 0.00807 1.91289 A4 1.90102 0.00181 -0.00009 -0.00010 -0.00024 1.90077 A5 1.91231 0.00142 0.00030 -0.00045 -0.00013 1.91218 A6 1.87852 -0.00069 -0.00009 0.00681 0.00673 1.88525 A7 1.98844 -0.00395 -0.00014 -0.02199 -0.02205 1.96639 A8 1.89059 0.00183 0.00018 0.01154 0.01189 1.90248 A9 1.90762 0.00017 -0.00037 0.00161 0.00104 1.90866 A10 1.90752 0.00067 -0.00089 -0.00292 -0.00391 1.90362 A11 1.86349 -0.00073 -0.00011 0.00263 0.00254 1.86603 A12 2.18200 -0.00060 0.00004 -0.00397 -0.00395 2.17806 A13 2.01054 0.00084 0.00005 0.00155 0.00159 2.01213 A14 2.09053 -0.00024 -0.00009 0.00256 0.00246 2.09299 A15 2.12661 -0.00001 0.00000 -0.00032 -0.00032 2.12629 A16 2.12588 0.00006 0.00000 0.00037 0.00036 2.12624 A17 2.03069 -0.00005 0.00000 -0.00007 -0.00007 2.03063 A18 2.15464 0.00569 -0.00051 0.02954 0.02753 2.18217 A19 2.06879 -0.00061 0.00230 -0.06896 -0.06758 2.00121 A20 1.88258 0.00422 -0.00015 -0.00748 -0.00772 1.87486 A21 2.24148 -0.00077 0.00144 -0.07184 -0.07141 2.17007 A22 2.09581 0.00184 -0.00007 0.00591 0.00601 2.10182 A23 2.16694 -0.00167 -0.00003 -0.00120 -0.00099 2.16595 A24 1.61066 0.00313 -0.00083 0.03235 0.03082 1.64148 A25 2.65208 -0.00294 0.00071 -0.02673 -0.02679 2.62529 A26 2.02027 -0.00014 0.00010 -0.00443 -0.00486 2.01541 D1 1.03564 0.00159 0.00094 0.08933 0.09013 1.12578 D2 -1.08407 0.00006 -0.00077 0.08173 0.08105 -1.00302 D3 -3.10824 -0.00017 -0.00054 0.07138 0.07081 -3.03743 D4 -3.13806 0.00122 0.00063 0.08018 0.08071 -3.05734 D5 1.02542 -0.00031 -0.00109 0.07258 0.07163 1.09705 D6 -0.99875 -0.00055 -0.00086 0.06223 0.06139 -0.93736 D7 -1.09496 0.00126 0.00048 0.08924 0.08960 -1.00536 D8 3.06851 -0.00028 -0.00124 0.08164 0.08052 -3.13415 D9 1.04434 -0.00051 -0.00101 0.07129 0.07028 1.11462 D10 -2.04789 -0.00103 -0.00038 -0.05231 -0.05269 -2.10058 D11 1.07755 -0.00069 0.00009 -0.04197 -0.04188 1.03566 D12 2.12914 0.00046 0.00002 -0.03966 -0.03964 2.08950 D13 -1.02861 0.00080 0.00050 -0.02932 -0.02883 -1.05744 D14 0.07850 -0.00056 0.00001 -0.04755 -0.04754 0.03096 D15 -3.07925 -0.00022 0.00049 -0.03722 -0.03673 -3.11598 D16 3.05924 0.00060 -0.00133 0.07966 0.07805 3.13729 D17 -0.04102 -0.00193 -0.00206 -0.03740 -0.03908 -0.08010 D18 0.91988 0.00264 -0.00015 0.09513 0.09456 1.01444 D19 -2.18038 0.00011 -0.00088 -0.02193 -0.02257 -2.20295 D20 3.12729 0.00050 0.00040 0.00898 0.00938 3.13667 D21 -0.01652 0.00018 0.00034 0.00225 0.00259 -0.01394 D22 0.00254 0.00014 -0.00009 -0.00179 -0.00188 0.00066 D23 -3.14127 -0.00018 -0.00016 -0.00852 -0.00868 3.13324 D24 -3.08891 -0.00132 0.00044 -0.04980 -0.05013 -3.13904 D25 0.03188 0.00018 0.00067 -0.03294 -0.03308 -0.00119 D26 2.72708 -0.00174 0.00078 -0.02811 -0.02654 2.70054 D27 -0.43532 -0.00025 0.00101 -0.01125 -0.00948 -0.44480 Item Value Threshold Converged? Maximum Force 0.020871 0.000450 NO RMS Force 0.003257 0.000300 NO Maximum Displacement 0.172981 0.001800 NO RMS Displacement 0.053693 0.001200 NO Predicted change in Energy=-1.814592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.638643 0.740573 -0.387530 2 6 0 -0.723674 0.677779 0.332426 3 6 0 0.658384 -0.074406 -1.648596 4 6 0 1.478232 -1.078889 -1.881723 5 6 0 -1.056878 -0.710205 0.828138 6 6 0 -2.159895 -1.039131 1.481178 7 1 0 0.844534 1.780100 -0.636139 8 1 0 1.421239 0.393742 0.282131 9 1 0 -1.501472 1.020073 -0.349504 10 1 0 -0.717716 1.360732 1.171352 11 1 0 -0.067588 0.209342 -2.390751 12 1 0 1.447767 -1.632881 -2.800586 13 1 0 2.219593 -1.383271 -1.165612 14 1 0 -0.350812 -1.466041 0.548989 15 1 0 -2.320473 -2.051344 1.802306 16 1 0 -2.941808 -0.345528 1.730696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542137 0.000000 3 C 1.501623 2.529884 0.000000 4 C 2.499593 3.582837 1.317378 0.000000 5 C 2.541141 1.511045 3.079055 3.729083 0.000000 6 C 3.806735 2.515978 4.320750 4.954458 1.323367 7 H 1.088491 2.147674 2.121064 3.182274 3.458481 8 H 1.086827 2.164222 2.128102 2.618044 2.767289 9 H 2.158624 1.089570 2.747817 3.953728 2.139712 10 H 2.157410 1.081785 3.450417 4.482767 2.126407 11 H 2.189490 2.839995 1.076263 2.075622 3.490775 12 H 3.480058 4.457585 2.092618 1.073380 4.504688 13 H 2.759625 3.892925 2.093746 1.074746 3.894011 14 H 2.593306 2.186753 2.790073 3.066537 1.071327 15 H 4.620233 3.486894 4.968963 5.380325 2.084305 16 H 4.299549 2.814682 4.945150 5.755357 2.121452 6 7 8 9 10 6 C 0.000000 7 H 4.632245 0.000000 8 H 4.039228 1.760055 0.000000 9 H 2.832886 2.482649 3.055077 0.000000 10 H 2.816952 2.425596 2.510162 1.744513 0.000000 11 H 4.574743 2.525452 3.065111 2.622974 3.799598 12 H 5.630388 4.086216 3.689315 4.663043 5.424696 13 H 5.128727 3.489705 2.427160 4.504266 4.649596 14 H 2.079425 3.656612 2.582668 2.883066 2.917637 15 H 1.074004 5.535634 4.721207 3.838574 3.822199 16 H 1.074585 4.945360 4.656291 2.875181 2.858457 11 12 13 14 15 11 H 0.000000 12 H 2.420341 0.000000 13 H 3.044434 1.825146 0.000000 14 H 3.395467 3.805571 3.090904 0.000000 15 H 5.269528 5.963334 5.465076 2.406854 0.000000 16 H 5.055230 6.438801 6.008791 3.060268 1.816864 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772201 0.988793 -0.338035 2 6 0 0.706926 0.949674 0.096522 3 6 0 -1.624567 0.030980 0.443588 4 6 0 -2.322259 -0.955320 -0.081696 5 6 0 1.361238 -0.383124 -0.184156 6 6 0 2.621840 -0.682235 0.085500 7 1 0 -1.145487 1.999610 -0.184021 8 1 0 -0.846929 0.760726 -1.398033 9 1 0 0.769896 1.171998 1.161308 10 1 0 1.253179 1.727371 -0.420250 11 1 0 -1.637680 0.190442 1.507892 12 1 0 -2.913289 -1.615778 0.523798 13 1 0 -2.337266 -1.137644 -1.140758 14 1 0 0.700168 -1.133547 -0.568336 15 1 0 3.011933 -1.655225 -0.148169 16 1 0 3.319614 -0.000561 0.536239 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1831484 1.8824866 1.6099412 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 217.1774930976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688778153 A.U. after 12 cycles Convg = 0.2830D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003928632 0.003666617 0.002637061 2 6 -0.005362946 0.002612752 -0.001866688 3 6 -0.000242621 -0.003189277 -0.002258578 4 6 -0.000669777 0.000811301 -0.000877320 5 6 -0.013043101 -0.001579369 -0.001305188 6 6 0.009791928 -0.003402240 -0.001958049 7 1 0.000893062 -0.001101307 0.001139417 8 1 -0.000838277 0.001813533 -0.000189416 9 1 0.001713965 -0.000565506 0.001027162 10 1 0.000958843 0.002628015 0.001285527 11 1 -0.000310816 -0.000560211 -0.000695527 12 1 0.000148502 0.000077282 0.000024595 13 1 -0.000203829 -0.000150445 0.000142804 14 1 0.001731554 -0.003708362 0.004008953 15 1 -0.001162152 -0.000310725 -0.000880625 16 1 0.002667033 0.002957942 -0.000234127 ------------------------------------------------------------------- Cartesian Forces: Max 0.013043101 RMS 0.003064652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008282822 RMS 0.002051247 Search for a local minimum. Step number 12 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -6.74D-04 DEPred=-1.81D-03 R= 3.72D-01 Trust test= 3.72D-01 RLast= 3.33D-01 DXMaxT set to 1.78D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00255 0.00650 0.01510 0.01738 0.02512 Eigenvalues --- 0.03190 0.03204 0.03307 0.03961 0.04400 Eigenvalues --- 0.05761 0.06010 0.07779 0.08495 0.09477 Eigenvalues --- 0.11122 0.12824 0.13985 0.15793 0.16000 Eigenvalues --- 0.16001 0.16152 0.17267 0.17680 0.20529 Eigenvalues --- 0.21178 0.22048 0.26825 0.28413 0.32782 Eigenvalues --- 0.34008 0.35402 0.35503 0.35833 0.36552 Eigenvalues --- 0.36632 0.36730 0.36798 0.37402 0.39796 Eigenvalues --- 0.62876 0.636511000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.76386300D-04 EMin= 2.54594123D-03 Quartic linear search produced a step of -0.37305. Iteration 1 RMS(Cart)= 0.02168178 RMS(Int)= 0.00043952 Iteration 2 RMS(Cart)= 0.00042476 RMS(Int)= 0.00016498 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00016498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91422 0.00248 0.00786 0.00098 0.00884 2.92305 R2 2.83766 0.00469 0.00433 0.00946 0.01379 2.85145 R3 2.05695 -0.00114 -0.00012 -0.00375 -0.00386 2.05309 R4 2.05381 -0.00130 -0.00193 -0.00156 -0.00349 2.05032 R5 2.85546 0.00470 0.01324 0.00382 0.01708 2.87254 R6 2.05899 -0.00333 -0.00341 -0.00511 -0.00851 2.05048 R7 2.04428 0.00266 0.00344 0.00369 0.00712 2.05140 R8 2.48948 -0.00089 -0.00104 -0.00034 -0.00138 2.48811 R9 2.03384 0.00054 0.00048 0.00083 0.00130 2.03515 R10 2.02839 -0.00007 -0.00003 -0.00011 -0.00013 2.02826 R11 2.03097 0.00000 0.00011 -0.00005 0.00006 2.03104 R12 2.50080 -0.00828 -0.01801 0.00364 -0.01430 2.48650 R13 4.04347 0.00117 0.00297 -0.00482 -0.00187 4.04160 R14 2.02451 0.00554 0.00336 0.00189 0.00562 2.03014 R15 3.92954 -0.00302 -0.02936 0.00630 -0.02330 3.90624 R16 2.02957 0.00020 0.00190 -0.00084 0.00107 2.03064 R17 2.03067 -0.00009 -0.00026 0.00103 0.00077 2.03144 A1 1.96230 -0.00248 0.00279 -0.01262 -0.00982 1.95249 A2 1.88874 0.00093 0.00240 -0.00016 0.00227 1.89101 A3 1.91289 0.00031 -0.00301 0.00306 0.00007 1.91295 A4 1.90077 0.00090 0.00009 0.00632 0.00643 1.90721 A5 1.91218 0.00146 0.00005 0.00723 0.00726 1.91944 A6 1.88525 -0.00110 -0.00251 -0.00364 -0.00618 1.87907 A7 1.96639 0.00013 0.00822 -0.00780 0.00044 1.96683 A8 1.90248 -0.00017 -0.00443 0.00331 -0.00116 1.90132 A9 1.90866 -0.00152 -0.00039 -0.00602 -0.00636 1.90230 A10 1.90362 0.00139 0.00146 0.00967 0.01119 1.91480 A11 1.86603 0.00052 -0.00095 0.00464 0.00370 1.86973 A12 2.17806 0.00075 0.00147 0.00059 0.00207 2.18012 A13 2.01213 0.00036 -0.00059 0.00298 0.00239 2.01452 A14 2.09299 -0.00111 -0.00092 -0.00355 -0.00446 2.08852 A15 2.12629 0.00013 0.00012 0.00048 0.00060 2.12689 A16 2.12624 -0.00011 -0.00013 -0.00014 -0.00027 2.12597 A17 2.03063 -0.00002 0.00003 -0.00034 -0.00031 2.03031 A18 2.18217 -0.00174 -0.01027 0.00766 -0.00246 2.17971 A19 2.00121 0.00235 0.02521 -0.00681 0.01851 2.01972 A20 1.87486 0.00061 0.00288 0.01682 0.01982 1.89468 A21 2.17007 0.00276 0.02664 -0.00345 0.02338 2.19345 A22 2.10182 0.00242 -0.00224 0.01767 0.01486 2.11668 A23 2.16595 -0.00404 0.00037 -0.02237 -0.02133 2.14462 A24 1.64148 0.00038 -0.01150 0.01629 0.00529 1.64677 A25 2.62529 -0.00178 0.00999 -0.01999 -0.01075 2.61454 A26 2.01541 0.00161 0.00181 0.00474 0.00647 2.02188 D1 1.12578 -0.00039 -0.03362 0.03579 0.00219 1.12797 D2 -1.00302 0.00008 -0.03024 0.04270 0.01246 -0.99056 D3 -3.03743 0.00041 -0.02642 0.03864 0.01223 -3.02520 D4 -3.05734 -0.00018 -0.03011 0.03571 0.00561 -3.05173 D5 1.09705 0.00029 -0.02672 0.04262 0.01588 1.11293 D6 -0.93736 0.00061 -0.02290 0.03857 0.01565 -0.92171 D7 -1.00536 -0.00079 -0.03343 0.03296 -0.00046 -1.00582 D8 -3.13415 -0.00032 -0.03004 0.03986 0.00981 -3.12434 D9 1.11462 0.00001 -0.02622 0.03581 0.00958 1.12420 D10 -2.10058 0.00004 0.01965 -0.02341 -0.00376 -2.10434 D11 1.03566 0.00009 0.01562 -0.01965 -0.00402 1.03164 D12 2.08950 -0.00017 0.01479 -0.01948 -0.00468 2.08483 D13 -1.05744 -0.00012 0.01076 -0.01572 -0.00494 -1.06238 D14 0.03096 -0.00021 0.01773 -0.02293 -0.00522 0.02574 D15 -3.11598 -0.00016 0.01370 -0.01917 -0.00549 -3.12147 D16 3.13729 -0.00393 -0.02912 -0.02470 -0.05379 3.08349 D17 -0.08010 0.00238 0.01458 0.00839 0.02291 -0.05720 D18 1.01444 -0.00307 -0.03527 -0.01867 -0.05390 0.96054 D19 -2.20295 0.00324 0.00842 0.01442 0.02281 -2.18015 D20 3.13667 0.00015 -0.00350 0.00606 0.00256 3.13924 D21 -0.01394 0.00028 -0.00097 0.00541 0.00445 -0.00949 D22 0.00066 0.00009 0.00070 0.00212 0.00282 0.00348 D23 3.13324 0.00022 0.00324 0.00147 0.00471 3.13794 D24 -3.13904 -0.00094 0.01870 -0.03116 -0.01243 3.13171 D25 -0.00119 -0.00115 0.01234 -0.01713 -0.00476 -0.00596 D26 2.70054 -0.00143 0.00990 -0.04170 -0.03182 2.66872 D27 -0.44480 -0.00164 0.00354 -0.02767 -0.02415 -0.46895 Item Value Threshold Converged? Maximum Force 0.008283 0.000450 NO RMS Force 0.002051 0.000300 NO Maximum Displacement 0.079728 0.001800 NO RMS Displacement 0.021701 0.001200 NO Predicted change in Energy=-7.246246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.640703 0.744103 -0.383165 2 6 0 -0.735254 0.674962 0.320107 3 6 0 0.664714 -0.071295 -1.652571 4 6 0 1.483319 -1.075330 -1.887869 5 6 0 -1.074312 -0.723869 0.808951 6 6 0 -2.153130 -1.041518 1.492018 7 1 0 0.851734 1.783143 -0.620292 8 1 0 1.413792 0.397558 0.294646 9 1 0 -1.501771 1.006959 -0.372424 10 1 0 -0.739410 1.366300 1.157044 11 1 0 -0.058197 0.213052 -2.398477 12 1 0 1.456280 -1.624299 -2.809767 13 1 0 2.219875 -1.386050 -1.169475 14 1 0 -0.361003 -1.488972 0.564145 15 1 0 -2.339645 -2.053514 1.801491 16 1 0 -2.899618 -0.320584 1.772411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546813 0.000000 3 C 1.508921 2.531456 0.000000 4 C 2.506885 3.586188 1.316649 0.000000 5 C 2.552913 1.520085 3.083692 3.733342 0.000000 6 C 3.809233 2.515959 4.332437 4.964729 1.315799 7 H 1.086446 2.151963 2.130614 3.190065 3.469510 8 H 1.084983 2.167026 2.138364 2.633934 2.777188 9 H 2.158565 1.085066 2.737711 3.942494 2.138722 10 H 2.159649 1.085554 3.454299 4.491500 2.145259 11 H 2.198172 2.839448 1.076953 2.072901 3.492550 12 H 3.487534 4.459320 2.092248 1.073310 4.506639 13 H 2.765795 3.898643 2.092962 1.074780 3.899273 14 H 2.624393 2.209577 2.824134 3.095964 1.074301 15 H 4.634853 3.494732 4.988578 5.402154 2.086662 16 H 4.279479 2.790120 4.949455 5.759985 2.103006 6 7 8 9 10 6 C 0.000000 7 H 4.633548 0.000000 8 H 4.028346 1.752959 0.000000 9 H 2.845465 2.490559 3.052353 0.000000 10 H 2.812188 2.421656 2.513657 1.746308 0.000000 11 H 4.593325 2.540689 3.074688 2.611337 3.799442 12 H 5.645602 4.095111 3.705010 4.649110 5.431421 13 H 5.130830 3.495311 2.444316 4.495824 4.663206 14 H 2.067095 3.685153 2.604136 2.899687 2.940629 15 H 1.074568 5.547059 4.729337 3.846353 3.830299 16 H 1.074993 4.921721 4.615737 2.883863 2.809049 11 12 13 14 15 11 H 0.000000 12 H 2.416332 0.000000 13 H 3.042562 1.824937 0.000000 14 H 3.430117 3.834594 3.110782 0.000000 15 H 5.289807 5.988069 5.482825 2.400991 0.000000 16 H 5.074913 6.455221 5.999927 3.044603 1.821389 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770913 0.991828 -0.348545 2 6 0 0.706383 0.947722 0.107833 3 6 0 -1.631135 0.033944 0.438424 4 6 0 -2.327454 -0.955080 -0.081708 5 6 0 1.363061 -0.396724 -0.160301 6 6 0 2.627027 -0.677105 0.074444 7 1 0 -1.141616 2.003615 -0.209866 8 1 0 -0.832003 0.761023 -1.406933 9 1 0 0.753268 1.162635 1.170369 10 1 0 1.257138 1.732283 -0.401638 11 1 0 -1.650147 0.197136 1.502771 12 1 0 -2.922678 -1.609766 0.525820 13 1 0 -2.336005 -1.147106 -1.139160 14 1 0 0.722796 -1.154315 -0.572903 15 1 0 3.029285 -1.652472 -0.129382 16 1 0 3.318143 0.039458 0.480040 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1799195 1.8756643 1.6038534 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 216.8898572643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689463140 A.U. after 10 cycles Convg = 0.9560D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000147025 -0.000144656 0.000302736 2 6 -0.001384814 -0.000862490 0.000689460 3 6 0.000110455 -0.000232774 -0.000026173 4 6 0.000148394 0.000243573 -0.000093074 5 6 0.001229128 0.001434426 0.000712537 6 6 -0.000532678 -0.002051762 0.000682005 7 1 0.000387334 -0.000033026 -0.000106161 8 1 -0.000058520 0.000286798 -0.000025485 9 1 -0.000180514 0.000738234 -0.000675912 10 1 -0.000128118 -0.000359557 0.000042261 11 1 -0.000100588 0.000035089 0.000145614 12 1 -0.000050168 -0.000031939 0.000038406 13 1 -0.000019561 -0.000062555 -0.000005918 14 1 -0.000288425 -0.000646376 -0.001116353 15 1 0.000316960 0.000724297 0.000358582 16 1 0.000404091 0.000962717 -0.000922524 ------------------------------------------------------------------- Cartesian Forces: Max 0.002051762 RMS 0.000618760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001249875 RMS 0.000416925 Search for a local minimum. Step number 13 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 12 13 DE= -6.85D-04 DEPred=-7.25D-04 R= 9.45D-01 SS= 1.41D+00 RLast= 1.18D-01 DXNew= 2.9891D+00 3.5403D-01 Trust test= 9.45D-01 RLast= 1.18D-01 DXMaxT set to 1.78D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00262 0.00636 0.01480 0.01732 0.02754 Eigenvalues --- 0.03186 0.03204 0.03325 0.03953 0.04421 Eigenvalues --- 0.05722 0.06111 0.08097 0.09333 0.10218 Eigenvalues --- 0.11017 0.12784 0.13794 0.15908 0.15992 Eigenvalues --- 0.16002 0.16128 0.16459 0.17490 0.20896 Eigenvalues --- 0.21258 0.22026 0.26628 0.28685 0.32594 Eigenvalues --- 0.34245 0.35379 0.35449 0.35826 0.36550 Eigenvalues --- 0.36632 0.36797 0.36859 0.37263 0.39976 Eigenvalues --- 0.62801 0.628741000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.21950251D-04 EMin= 2.61511231D-03 Quartic linear search produced a step of -0.04022. Iteration 1 RMS(Cart)= 0.01604702 RMS(Int)= 0.00023398 Iteration 2 RMS(Cart)= 0.00022576 RMS(Int)= 0.00001229 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92305 0.00040 -0.00036 0.00128 0.00093 2.92398 R2 2.85145 -0.00002 -0.00055 0.00139 0.00084 2.85229 R3 2.05309 0.00007 0.00016 -0.00074 -0.00059 2.05250 R4 2.05032 -0.00015 0.00014 -0.00093 -0.00079 2.04953 R5 2.87254 -0.00121 -0.00069 -0.00215 -0.00284 2.86971 R6 2.05048 0.00050 0.00034 -0.00142 -0.00106 2.04942 R7 2.05140 -0.00020 -0.00029 0.00019 -0.00010 2.05130 R8 2.48811 -0.00005 0.00006 -0.00014 -0.00009 2.48802 R9 2.03515 -0.00002 -0.00005 0.00014 0.00008 2.03523 R10 2.02826 -0.00002 0.00001 -0.00007 -0.00006 2.02820 R11 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R12 2.48650 -0.00024 0.00058 -0.00135 -0.00079 2.48571 R13 4.04160 0.00049 0.00008 0.00464 0.00471 4.04630 R14 2.03014 0.00061 -0.00023 0.00044 0.00018 2.03032 R15 3.90624 0.00011 0.00094 -0.00006 0.00090 3.90715 R16 2.03064 -0.00063 -0.00004 -0.00181 -0.00185 2.02879 R17 2.03144 0.00012 -0.00003 0.00017 0.00014 2.03159 A1 1.95249 -0.00011 0.00039 -0.00361 -0.00321 1.94927 A2 1.89101 0.00028 -0.00009 0.00304 0.00295 1.89396 A3 1.91295 0.00002 0.00000 0.00093 0.00093 1.91388 A4 1.90721 -0.00012 -0.00026 0.00069 0.00044 1.90764 A5 1.91944 0.00011 -0.00029 0.00160 0.00131 1.92075 A6 1.87907 -0.00017 0.00025 -0.00262 -0.00237 1.87670 A7 1.96683 -0.00059 -0.00002 -0.00279 -0.00282 1.96401 A8 1.90132 -0.00063 0.00005 0.00381 0.00385 1.90517 A9 1.90230 0.00005 0.00026 -0.00369 -0.00345 1.89885 A10 1.91480 0.00002 -0.00045 -0.00224 -0.00270 1.91210 A11 1.86973 0.00034 -0.00015 -0.00046 -0.00060 1.86914 A12 2.18012 0.00017 -0.00008 0.00070 0.00062 2.18074 A13 2.01452 -0.00024 -0.00010 -0.00067 -0.00076 2.01376 A14 2.08852 0.00006 0.00018 -0.00004 0.00014 2.08866 A15 2.12689 -0.00004 -0.00002 -0.00015 -0.00018 2.12671 A16 2.12597 0.00006 0.00001 0.00035 0.00036 2.12633 A17 2.03031 -0.00002 0.00001 -0.00018 -0.00017 2.03014 A18 2.17971 -0.00075 0.00010 -0.00667 -0.00656 2.17316 A19 2.01972 0.00091 -0.00074 0.00598 0.00525 2.02497 A20 1.89468 -0.00037 -0.00080 0.00335 0.00258 1.89727 A21 2.19345 -0.00011 -0.00094 -0.00715 -0.00807 2.18538 A22 2.11668 0.00050 -0.00060 0.00350 0.00291 2.11959 A23 2.14462 -0.00113 0.00086 -0.00787 -0.00702 2.13760 A24 1.64677 0.00031 -0.00021 0.00354 0.00333 1.65010 A25 2.61454 -0.00093 0.00043 -0.00790 -0.00746 2.60708 A26 2.02188 0.00062 -0.00026 0.00437 0.00411 2.02599 D1 1.12797 0.00019 -0.00009 -0.00867 -0.00877 1.11920 D2 -0.99056 -0.00007 -0.00050 -0.01649 -0.01699 -1.00754 D3 -3.02520 -0.00015 -0.00049 -0.01601 -0.01649 -3.04169 D4 -3.05173 0.00015 -0.00023 -0.00804 -0.00828 -3.06001 D5 1.11293 -0.00010 -0.00064 -0.01586 -0.01650 1.09643 D6 -0.92171 -0.00019 -0.00063 -0.01537 -0.01600 -0.93771 D7 -1.00582 0.00011 0.00002 -0.00893 -0.00892 -1.01473 D8 -3.12434 -0.00014 -0.00039 -0.01674 -0.01713 -3.14148 D9 1.12420 -0.00023 -0.00039 -0.01626 -0.01664 1.10757 D10 -2.10434 -0.00002 0.00015 -0.01160 -0.01145 -2.11578 D11 1.03164 -0.00001 0.00016 -0.01182 -0.01166 1.01998 D12 2.08483 -0.00022 0.00019 -0.01357 -0.01338 2.07144 D13 -1.06238 -0.00021 0.00020 -0.01380 -0.01360 -1.07598 D14 0.02574 0.00000 0.00021 -0.01174 -0.01153 0.01421 D15 -3.12147 0.00001 0.00022 -0.01197 -0.01175 -3.13322 D16 3.08349 -0.00007 0.00216 -0.02868 -0.02652 3.05697 D17 -0.05720 -0.00125 -0.00092 -0.03209 -0.03301 -0.09021 D18 0.96054 0.00026 0.00217 -0.02048 -0.01832 0.94222 D19 -2.18015 -0.00092 -0.00092 -0.02388 -0.02481 -2.20496 D20 3.13924 -0.00006 -0.00010 -0.00136 -0.00146 3.13777 D21 -0.00949 0.00005 -0.00018 0.00193 0.00175 -0.00774 D22 0.00348 -0.00006 -0.00011 -0.00113 -0.00124 0.00224 D23 3.13794 0.00004 -0.00019 0.00216 0.00197 3.13991 D24 3.13171 0.00052 0.00050 0.00675 0.00722 3.13893 D25 -0.00596 0.00038 0.00019 0.00607 0.00622 0.00027 D26 2.66872 0.00049 0.00128 0.00230 0.00362 2.67234 D27 -0.46895 0.00035 0.00097 0.00161 0.00262 -0.46633 Item Value Threshold Converged? Maximum Force 0.001250 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.078717 0.001800 NO RMS Displacement 0.016027 0.001200 NO Predicted change in Energy=-6.255634D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.637971 0.743733 -0.381433 2 6 0 -0.741127 0.672854 0.316575 3 6 0 0.664610 -0.076209 -1.648385 4 6 0 1.492179 -1.072580 -1.884640 5 6 0 -1.079995 -0.728123 0.794620 6 6 0 -2.148607 -1.038095 1.496196 7 1 0 0.850367 1.781610 -0.620991 8 1 0 1.409541 0.401192 0.299464 9 1 0 -1.506104 1.016778 -0.370945 10 1 0 -0.741159 1.354857 1.161079 11 1 0 -0.065127 0.198352 -2.391367 12 1 0 1.465075 -1.625489 -2.804142 13 1 0 2.234553 -1.374776 -1.168602 14 1 0 -0.384180 -1.500211 0.522490 15 1 0 -2.341215 -2.047545 1.806848 16 1 0 -2.878706 -0.305700 1.790009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547304 0.000000 3 C 1.509365 2.529478 0.000000 4 C 2.507648 3.588808 1.316602 0.000000 5 C 2.549681 1.518583 3.071956 3.730035 0.000000 6 C 3.803343 2.509950 4.327563 4.968557 1.315379 7 H 1.086134 2.154350 2.131088 3.186712 3.468287 8 H 1.084563 2.167826 2.139381 2.636123 2.778187 9 H 2.161416 1.084508 2.745627 3.955551 2.141212 10 H 2.157502 1.085502 3.452133 4.489616 2.141940 11 H 2.198095 2.831091 1.076997 2.072979 3.469701 12 H 3.488099 4.459662 2.092077 1.073278 4.498193 13 H 2.767091 3.905536 2.093129 1.074780 3.906230 14 H 2.626244 2.211791 2.800078 3.081860 1.074399 15 H 4.631993 3.490238 4.985958 5.410410 2.087140 16 H 4.264210 2.774494 4.942702 5.761578 2.098714 6 7 8 9 10 6 C 0.000000 7 H 4.628938 0.000000 8 H 4.020464 1.750848 0.000000 9 H 2.849830 2.490069 3.054404 0.000000 10 H 2.796325 2.427106 2.505468 1.745433 0.000000 11 H 4.580703 2.545401 3.075120 2.613109 3.796629 12 H 5.647711 4.092962 3.707141 4.661537 5.428895 13 H 5.140681 3.489788 2.447432 4.510909 4.661885 14 H 2.067573 3.688089 2.623454 2.896924 2.947311 15 H 1.073589 5.544639 4.726171 3.851009 3.814910 16 H 1.075069 4.906707 4.594615 2.881442 2.778869 11 12 13 14 15 11 H 0.000000 12 H 2.416257 0.000000 13 H 3.042764 1.824813 0.000000 14 H 3.387842 3.808139 3.119822 0.000000 15 H 5.277276 5.993930 5.499416 2.403983 0.000000 16 H 5.064997 6.458831 6.003476 3.042387 1.822966 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766600 0.992812 -0.348504 2 6 0 0.710024 0.944743 0.111303 3 6 0 -1.626905 0.033242 0.437171 4 6 0 -2.332970 -0.947651 -0.085095 5 6 0 1.356751 -0.404435 -0.148619 6 6 0 2.625885 -0.676121 0.065174 7 1 0 -1.138210 2.003968 -0.210096 8 1 0 -0.826683 0.764797 -1.407124 9 1 0 0.760704 1.173641 1.170167 10 1 0 1.263910 1.719532 -0.409492 11 1 0 -1.636561 0.188374 1.502892 12 1 0 -2.926267 -1.604197 0.522256 13 1 0 -2.349729 -1.132794 -1.143676 14 1 0 0.708548 -1.172542 -0.528325 15 1 0 3.031438 -1.649974 -0.134147 16 1 0 3.315741 0.053655 0.448970 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2113698 1.8773422 1.6054394 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 217.0053323758 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689548463 A.U. after 10 cycles Convg = 0.7332D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000353734 -0.000306278 -0.000535043 2 6 0.000774591 -0.000195076 0.001385735 3 6 0.000412573 0.000159482 -0.000033592 4 6 0.000011188 -0.000010539 0.000007131 5 6 0.000245731 0.000745957 0.000244099 6 6 -0.000643318 -0.001264871 0.000827609 7 1 0.000082463 0.000257981 -0.000221873 8 1 -0.000042560 -0.000134544 0.000157304 9 1 -0.000262457 0.000377233 -0.001216126 10 1 -0.000422533 -0.000191068 0.000027882 11 1 -0.000023726 0.000054758 0.000106388 12 1 0.000014762 0.000008901 -0.000037189 13 1 0.000019609 0.000025580 -0.000015451 14 1 0.000070592 -0.000131726 -0.000699231 15 1 -0.000105618 0.000089595 0.000191857 16 1 0.000222436 0.000514614 -0.000189500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385735 RMS 0.000448242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000908149 RMS 0.000286414 Search for a local minimum. Step number 14 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -8.53D-05 DEPred=-6.26D-05 R= 1.36D+00 SS= 1.41D+00 RLast= 7.78D-02 DXNew= 2.9891D+00 2.3325D-01 Trust test= 1.36D+00 RLast= 7.78D-02 DXMaxT set to 1.78D+00 Eigenvalues --- 0.00278 0.00495 0.00830 0.01736 0.02852 Eigenvalues --- 0.03195 0.03212 0.03441 0.04128 0.04510 Eigenvalues --- 0.05675 0.06118 0.07845 0.09363 0.10298 Eigenvalues --- 0.11356 0.12580 0.13508 0.15101 0.15997 Eigenvalues --- 0.16001 0.16142 0.16541 0.18839 0.20680 Eigenvalues --- 0.21889 0.22326 0.27600 0.28148 0.32861 Eigenvalues --- 0.34428 0.35430 0.35517 0.36105 0.36552 Eigenvalues --- 0.36632 0.36797 0.36820 0.38385 0.40714 Eigenvalues --- 0.62875 0.655151000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-2.05233235D-05. DIIS coeffs: 1.59185 -0.59185 Iteration 1 RMS(Cart)= 0.03490538 RMS(Int)= 0.00089021 Iteration 2 RMS(Cart)= 0.00082596 RMS(Int)= 0.00008482 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00008482 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92398 0.00037 0.00055 0.00255 0.00310 2.92708 R2 2.85229 -0.00014 0.00050 0.00130 0.00180 2.85408 R3 2.05250 0.00031 -0.00035 0.00030 -0.00005 2.05245 R4 2.04953 0.00011 -0.00047 -0.00009 -0.00056 2.04897 R5 2.86971 -0.00019 -0.00168 -0.00119 -0.00287 2.86683 R6 2.04942 0.00073 -0.00062 0.00347 0.00302 2.05244 R7 2.05130 -0.00010 -0.00006 -0.00015 -0.00021 2.05109 R8 2.48802 0.00002 -0.00005 -0.00013 -0.00018 2.48784 R9 2.03523 -0.00004 0.00005 0.00010 0.00015 2.03538 R10 2.02820 0.00003 -0.00004 0.00004 0.00001 2.02821 R11 2.03104 0.00000 0.00000 -0.00002 -0.00002 2.03102 R12 2.48571 0.00065 -0.00047 0.00237 0.00188 2.48759 R13 4.04630 0.00046 0.00278 -0.00268 0.00002 4.04633 R14 2.03032 0.00014 0.00011 0.00523 0.00533 2.03565 R15 3.90715 0.00033 0.00053 0.00552 0.00607 3.91322 R16 2.02879 -0.00001 -0.00110 -0.00120 -0.00229 2.02649 R17 2.03159 0.00015 0.00008 0.00059 0.00067 2.03226 A1 1.94927 0.00091 -0.00190 0.00249 0.00059 1.94986 A2 1.89396 -0.00016 0.00175 0.00094 0.00268 1.89664 A3 1.91388 -0.00037 0.00055 -0.00181 -0.00126 1.91262 A4 1.90764 -0.00041 0.00026 -0.00205 -0.00179 1.90585 A5 1.92075 -0.00018 0.00078 0.00076 0.00153 1.92228 A6 1.87670 0.00018 -0.00140 -0.00044 -0.00184 1.87486 A7 1.96401 0.00056 -0.00167 0.00546 0.00384 1.96785 A8 1.90517 -0.00074 0.00228 -0.00154 0.00081 1.90598 A9 1.89885 0.00006 -0.00204 0.00206 -0.00001 1.89884 A10 1.91210 -0.00032 -0.00160 -0.00131 -0.00292 1.90917 A11 1.86914 0.00037 -0.00035 -0.00190 -0.00224 1.86690 A12 2.18074 0.00011 0.00037 0.00106 0.00142 2.18217 A13 2.01376 -0.00017 -0.00045 -0.00100 -0.00145 2.01231 A14 2.08866 0.00006 0.00008 -0.00005 0.00004 2.08870 A15 2.12671 -0.00001 -0.00010 -0.00013 -0.00023 2.12648 A16 2.12633 0.00000 0.00022 0.00007 0.00028 2.12661 A17 2.03014 0.00001 -0.00010 0.00005 -0.00005 2.03009 A18 2.17316 0.00007 -0.00388 -0.00256 -0.00658 2.16657 A19 2.02497 0.00025 0.00311 0.00341 0.00661 2.03158 A20 1.89727 0.00024 0.00153 0.01404 0.01588 1.91315 A21 2.18538 -0.00018 -0.00478 -0.01812 -0.02296 2.16243 A22 2.11959 0.00034 0.00172 0.00742 0.00911 2.12869 A23 2.13760 -0.00053 -0.00415 -0.01321 -0.01733 2.12027 A24 1.65010 0.00026 0.00197 0.00658 0.00856 1.65865 A25 2.60708 -0.00044 -0.00441 -0.01240 -0.01688 2.59020 A26 2.02599 0.00019 0.00243 0.00577 0.00817 2.03416 D1 1.11920 0.00006 -0.00519 0.00939 0.00416 1.12336 D2 -1.00754 0.00012 -0.01005 0.01076 0.00074 -1.00681 D3 -3.04169 0.00005 -0.00976 0.01273 0.00297 -3.03871 D4 -3.06001 0.00001 -0.00490 0.00901 0.00408 -3.05593 D5 1.09643 0.00008 -0.00976 0.01038 0.00065 1.09709 D6 -0.93771 0.00001 -0.00947 0.01236 0.00289 -0.93482 D7 -1.01473 -0.00007 -0.00528 0.00801 0.00270 -1.01203 D8 -3.14148 0.00000 -0.01014 0.00938 -0.00073 3.14098 D9 1.10757 -0.00007 -0.00985 0.01136 0.00151 1.10908 D10 -2.11578 -0.00002 -0.00677 -0.01592 -0.02270 -2.13848 D11 1.01998 0.00000 -0.00690 -0.01322 -0.02012 0.99986 D12 2.07144 -0.00013 -0.00792 -0.01732 -0.02524 2.04620 D13 -1.07598 -0.00011 -0.00805 -0.01462 -0.02267 -1.09865 D14 0.01421 0.00000 -0.00683 -0.01601 -0.02283 -0.00862 D15 -3.13322 0.00002 -0.00695 -0.01331 -0.02026 3.12971 D16 3.05697 -0.00017 -0.01570 -0.04677 -0.06248 2.99449 D17 -0.09021 -0.00037 -0.01954 -0.04497 -0.06448 -0.15469 D18 0.94222 -0.00039 -0.01084 -0.05210 -0.06297 0.87925 D19 -2.20496 -0.00059 -0.01468 -0.05030 -0.06498 -2.26994 D20 3.13777 0.00004 -0.00087 0.00375 0.00289 3.14066 D21 -0.00774 -0.00002 0.00103 0.00182 0.00285 -0.00489 D22 0.00224 0.00001 -0.00073 0.00095 0.00021 0.00246 D23 3.13991 -0.00004 0.00117 -0.00099 0.00018 3.14009 D24 3.13893 0.00027 0.00427 -0.00367 0.00032 3.13925 D25 0.00027 0.00013 0.00368 0.00634 0.00974 0.01001 D26 2.67234 -0.00006 0.00214 -0.01981 -0.01739 2.65494 D27 -0.46633 -0.00020 0.00155 -0.00980 -0.00797 -0.47430 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000286 0.000300 YES Maximum Displacement 0.105811 0.001800 NO RMS Displacement 0.034868 0.001200 NO Predicted change in Energy=-7.527606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.633785 0.733896 -0.377906 2 6 0 -0.754162 0.660386 0.305784 3 6 0 0.674169 -0.079816 -1.649636 4 6 0 1.519051 -1.059603 -1.893324 5 6 0 -1.101342 -0.738308 0.779707 6 6 0 -2.146310 -1.027146 1.526337 7 1 0 0.851952 1.772004 -0.611068 8 1 0 1.396857 0.388544 0.310633 9 1 0 -1.513384 1.008081 -0.388706 10 1 0 -0.763679 1.340216 1.151843 11 1 0 -0.060490 0.187423 -2.390551 12 1 0 1.501458 -1.605779 -2.817077 13 1 0 2.266746 -1.354318 -1.179724 14 1 0 -0.439335 -1.528277 0.466497 15 1 0 -2.360069 -2.030059 1.840120 16 1 0 -2.837170 -0.266596 1.843844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548946 0.000000 3 C 1.510317 2.532133 0.000000 4 C 2.509348 3.600269 1.316507 0.000000 5 C 2.553061 1.517063 3.080220 3.756965 0.000000 6 C 3.802149 2.505112 4.351935 5.012984 1.316375 7 H 1.086108 2.157758 2.130603 3.179182 3.471495 8 H 1.084266 2.168135 2.141096 2.639978 2.780436 9 H 2.164631 1.086106 2.749337 3.966718 2.141224 10 H 2.158857 1.085392 3.454300 4.499226 2.138402 11 H 2.198043 2.824022 1.077078 2.072983 3.462786 12 H 3.489483 4.469406 2.091862 1.073283 4.523707 13 H 2.769497 3.923220 2.093197 1.074770 3.944978 14 H 2.642354 2.217023 2.795702 3.102207 1.077220 15 H 4.639208 3.488784 5.018809 5.470645 2.092245 16 H 4.240836 2.750245 4.956692 5.794131 2.089976 6 7 8 9 10 6 C 0.000000 7 H 4.625291 0.000000 8 H 4.004516 1.749405 0.000000 9 H 2.865333 2.495563 3.056535 0.000000 10 H 2.767005 2.429930 2.506239 1.745182 0.000000 11 H 4.600851 2.551472 3.075826 2.606101 3.791037 12 H 5.701427 4.086288 3.710907 4.671030 5.437100 13 H 5.186991 3.478348 2.452639 4.527253 4.677627 14 H 2.070786 3.704110 2.658966 2.884106 2.967010 15 H 1.072374 5.548070 4.722654 3.861973 3.792220 16 H 1.075423 4.877716 4.550488 2.891625 2.712946 11 12 13 14 15 11 H 0.000000 12 H 2.416026 0.000000 13 H 3.042876 1.824780 0.000000 14 H 3.354083 3.815042 3.172252 0.000000 15 H 5.301307 6.064725 5.566283 2.414092 0.000000 16 H 5.083915 6.507019 6.031175 3.039496 1.826866 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758752 0.983609 -0.355879 2 6 0 0.714414 0.931379 0.119822 3 6 0 -1.634129 0.037491 0.431288 4 6 0 -2.360657 -0.929355 -0.088864 5 6 0 1.361387 -0.419368 -0.121815 6 6 0 2.643508 -0.665155 0.047292 7 1 0 -1.128029 1.997597 -0.233028 8 1 0 -0.808092 0.745959 -1.412629 9 1 0 0.756736 1.170854 1.178352 10 1 0 1.277610 1.699032 -0.401325 11 1 0 -1.637804 0.192923 1.497085 12 1 0 -2.965122 -1.573846 0.520389 13 1 0 -2.384002 -1.114563 -1.147298 14 1 0 0.708001 -1.212459 -0.445073 15 1 0 3.064094 -1.635169 -0.132055 16 1 0 3.321973 0.098062 0.384518 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3540270 1.8534536 1.5928901 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 216.7903661694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689650427 A.U. after 11 cycles Convg = 0.2489D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000921406 -0.000915908 -0.000484045 2 6 0.001016200 0.001049444 0.000288525 3 6 0.000178399 0.000531678 0.000341756 4 6 0.000049049 -0.000156803 0.000161425 5 6 0.000526551 -0.002871201 0.000638610 6 6 0.000168913 0.001729119 -0.001058794 7 1 -0.000396062 0.000406774 -0.000135211 8 1 0.000132473 -0.000422204 0.000133115 9 1 0.000647984 -0.000114234 -0.000964425 10 1 -0.000343726 -0.000051856 -0.000086873 11 1 0.000059450 0.000057926 0.000059510 12 1 0.000014779 0.000012901 -0.000047841 13 1 -0.000021098 0.000025579 0.000010138 14 1 -0.000705207 0.001801843 -0.000234946 15 1 -0.000103325 -0.000483594 0.000175493 16 1 -0.000302976 -0.000599464 0.001203564 ------------------------------------------------------------------- Cartesian Forces: Max 0.002871201 RMS 0.000732094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001769202 RMS 0.000464128 Search for a local minimum. Step number 15 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 DE= -1.02D-04 DEPred=-7.53D-05 R= 1.35D+00 SS= 1.41D+00 RLast= 1.47D-01 DXNew= 2.9891D+00 4.4115D-01 Trust test= 1.35D+00 RLast= 1.47D-01 DXMaxT set to 1.78D+00 Eigenvalues --- 0.00187 0.00278 0.00731 0.01737 0.02838 Eigenvalues --- 0.03198 0.03223 0.03528 0.04069 0.04440 Eigenvalues --- 0.05681 0.06110 0.07972 0.09452 0.10223 Eigenvalues --- 0.11368 0.12801 0.14843 0.15992 0.16001 Eigenvalues --- 0.16100 0.16365 0.16955 0.19592 0.21071 Eigenvalues --- 0.22068 0.25609 0.28053 0.30275 0.33155 Eigenvalues --- 0.34962 0.35426 0.35612 0.36457 0.36549 Eigenvalues --- 0.36632 0.36799 0.36826 0.39844 0.47342 Eigenvalues --- 0.62886 0.682361000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-3.19923560D-05. DIIS coeffs: 1.17814 0.56439 -0.74254 Iteration 1 RMS(Cart)= 0.05946547 RMS(Int)= 0.00292618 Iteration 2 RMS(Cart)= 0.00288573 RMS(Int)= 0.00037310 Iteration 3 RMS(Cart)= 0.00000527 RMS(Int)= 0.00037309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037309 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92708 -0.00085 0.00124 -0.00044 0.00080 2.92789 R2 2.85408 -0.00069 0.00094 0.00192 0.00286 2.85695 R3 2.05245 0.00034 -0.00045 -0.00049 -0.00093 2.05151 R4 2.04897 0.00031 -0.00069 -0.00029 -0.00098 2.04798 R5 2.86683 0.00021 -0.00262 -0.00034 -0.00302 2.86382 R6 2.05244 -0.00035 -0.00025 -0.00045 0.00006 2.05250 R7 2.05109 -0.00010 -0.00011 0.00021 0.00010 2.05120 R8 2.48784 0.00009 -0.00010 -0.00018 -0.00028 2.48756 R9 2.03538 -0.00007 0.00009 0.00029 0.00038 2.03576 R10 2.02821 0.00003 -0.00004 0.00004 0.00000 2.02821 R11 2.03102 -0.00001 0.00000 -0.00005 -0.00005 2.03097 R12 2.48759 0.00025 -0.00025 0.00076 0.00041 2.48800 R13 4.04633 0.00060 0.00350 -0.00149 0.00167 4.04800 R14 2.03565 -0.00177 0.00109 -0.00039 0.00066 2.03631 R15 3.91322 0.00003 0.00175 0.01127 0.01311 3.92633 R16 2.02649 0.00052 -0.00178 -0.00128 -0.00307 2.02343 R17 2.03226 0.00013 0.00022 0.00079 0.00102 2.03327 A1 1.94986 0.00082 -0.00228 -0.00133 -0.00361 1.94626 A2 1.89664 -0.00048 0.00267 0.00006 0.00273 1.89937 A3 1.91262 -0.00022 0.00046 -0.00112 -0.00065 1.91197 A4 1.90585 -0.00014 0.00001 0.00067 0.00068 1.90654 A5 1.92228 -0.00035 0.00125 0.00178 0.00302 1.92530 A6 1.87486 0.00034 -0.00209 -0.00002 -0.00211 1.87274 A7 1.96785 -0.00045 -0.00141 -0.00002 -0.00117 1.96669 A8 1.90598 -0.00075 0.00300 0.00103 0.00428 1.91026 A9 1.89884 0.00022 -0.00257 0.00054 -0.00214 1.89670 A10 1.90917 0.00016 -0.00253 0.00073 -0.00177 1.90741 A11 1.86690 0.00036 -0.00084 -0.00174 -0.00247 1.86443 A12 2.18217 -0.00018 0.00071 0.00057 0.00128 2.18345 A13 2.01231 0.00003 -0.00082 -0.00045 -0.00128 2.01104 A14 2.08870 0.00015 0.00011 -0.00011 0.00000 2.08870 A15 2.12648 0.00001 -0.00017 -0.00014 -0.00031 2.12616 A16 2.12661 -0.00003 0.00032 0.00005 0.00037 2.12699 A17 2.03009 0.00003 -0.00014 0.00008 -0.00005 2.03003 A18 2.16657 -0.00018 -0.00604 -0.00796 -0.01438 2.15219 A19 2.03158 -0.00095 0.00508 -0.00168 0.00352 2.03511 A20 1.91315 0.00059 0.00475 0.02681 0.03277 1.94592 A21 2.16243 -0.00125 -0.01008 -0.03965 -0.04968 2.11275 A22 2.12869 -0.00067 0.00378 0.00860 0.01231 2.14100 A23 2.12027 0.00126 -0.00830 -0.01428 -0.02248 2.09779 A24 1.65865 0.00010 0.00400 0.01292 0.01697 1.67562 A25 2.59020 0.00051 -0.00854 -0.01845 -0.02711 2.56309 A26 2.03416 -0.00059 0.00451 0.00570 0.01019 2.04435 D1 1.12336 -0.00010 -0.00577 0.01302 0.00708 1.13044 D2 -1.00681 0.00010 -0.01248 0.01310 0.00080 -1.00600 D3 -3.03871 -0.00003 -0.01172 0.01431 0.00259 -3.03613 D4 -3.05593 -0.00007 -0.00542 0.01306 0.00746 -3.04847 D5 1.09709 0.00013 -0.01213 0.01314 0.00119 1.09828 D6 -0.93482 0.00000 -0.01137 0.01435 0.00297 -0.93185 D7 -1.01203 -0.00005 -0.00614 0.01244 0.00612 -1.00591 D8 3.14098 0.00015 -0.01285 0.01251 -0.00015 3.14083 D9 1.10908 0.00001 -0.01209 0.01373 0.00163 1.11070 D10 -2.13848 -0.00001 -0.01254 -0.01812 -0.03066 -2.16914 D11 0.99986 -0.00002 -0.01224 -0.01552 -0.02776 0.97209 D12 2.04620 0.00015 -0.01443 -0.01779 -0.03223 2.01397 D13 -1.09865 0.00014 -0.01413 -0.01519 -0.02933 -1.12798 D14 -0.00862 0.00003 -0.01263 -0.01921 -0.03184 -0.04047 D15 3.12971 0.00002 -0.01233 -0.01661 -0.02895 3.10077 D16 2.99449 -0.00063 -0.03083 -0.08900 -0.11988 2.87461 D17 -0.15469 0.00004 -0.03600 -0.08140 -0.11737 -0.27206 D18 0.87925 -0.00073 -0.02482 -0.09018 -0.11515 0.76410 D19 -2.26994 -0.00006 -0.03000 -0.08259 -0.11264 -2.38258 D20 3.14066 0.00003 -0.00057 0.00513 0.00456 -3.13796 D21 -0.00489 0.00000 0.00180 0.00397 0.00577 0.00088 D22 0.00246 0.00004 -0.00088 0.00243 0.00155 0.00401 D23 3.14009 0.00001 0.00150 0.00126 0.00276 -3.14034 D24 3.13925 0.00012 0.00542 -0.00317 0.00093 3.14018 D25 0.01001 -0.00054 0.00635 -0.00548 -0.00045 0.00956 D26 2.65494 -0.00008 -0.00041 -0.02847 -0.02757 2.62738 D27 -0.47430 -0.00074 0.00053 -0.03078 -0.02894 -0.50324 Item Value Threshold Converged? Maximum Force 0.001769 0.000450 NO RMS Force 0.000464 0.000300 NO Maximum Displacement 0.216553 0.001800 NO RMS Displacement 0.059671 0.001200 NO Predicted change in Energy=-1.134377D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.624123 0.720347 -0.368980 2 6 0 -0.780558 0.644865 0.280422 3 6 0 0.687804 -0.084111 -1.647428 4 6 0 1.553490 -1.044305 -1.895253 5 6 0 -1.137164 -0.754264 0.740755 6 6 0 -2.128688 -1.012721 1.567495 7 1 0 0.853518 1.758617 -0.587911 8 1 0 1.368558 0.367354 0.335093 9 1 0 -1.525216 0.999673 -0.426182 10 1 0 -0.807249 1.319596 1.130257 11 1 0 -0.047608 0.175785 -2.390497 12 1 0 1.553142 -1.580445 -2.825033 13 1 0 2.301045 -1.333049 -1.179111 14 1 0 -0.534504 -1.558470 0.351902 15 1 0 -2.372479 -2.005791 1.885121 16 1 0 -2.740138 -0.212433 1.946125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549371 0.000000 3 C 1.511833 2.530632 0.000000 4 C 2.511420 3.610352 1.316359 0.000000 5 C 2.551103 1.515466 3.079454 3.777868 0.000000 6 C 3.785687 2.494314 4.373862 5.054706 1.316593 7 H 1.085613 2.159780 2.132061 3.171037 3.470265 8 H 1.083746 2.167649 2.144210 2.646021 2.775109 9 H 2.168168 1.086137 2.750180 3.976739 2.142107 10 H 2.157693 1.085447 3.452697 4.507198 2.135756 11 H 2.198704 2.809103 1.077278 2.073018 3.443379 12 H 3.491262 4.476830 2.091549 1.073283 4.542594 13 H 2.772150 3.941911 2.093254 1.074742 3.980221 14 H 2.656143 2.218183 2.768590 3.110272 1.077568 15 H 4.635992 3.483568 5.053423 5.534340 2.098069 16 H 4.189039 2.710993 4.967985 5.820948 2.077504 6 7 8 9 10 6 C 0.000000 7 H 4.606478 0.000000 8 H 3.956532 1.747230 0.000000 9 H 2.896317 2.502104 3.058315 0.000000 10 H 2.716078 2.429607 2.504633 1.743654 0.000000 11 H 4.627001 2.562557 3.077509 2.592421 3.779030 12 H 5.759556 4.079647 3.716771 4.678438 5.442977 13 H 5.221972 3.464571 2.460431 4.544092 4.693741 14 H 2.077722 3.716573 2.707531 2.851494 2.993909 15 H 1.070751 5.540190 4.693587 3.884943 3.752061 16 H 1.075961 4.818790 4.451175 2.927982 2.597848 11 12 13 14 15 11 H 0.000000 12 H 2.415691 0.000000 13 H 3.043059 1.824724 0.000000 14 H 3.281076 3.801535 3.230349 0.000000 15 H 5.333404 6.146297 5.628848 2.434955 0.000000 16 H 5.119250 6.562595 6.036258 3.036146 1.831673 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741681 0.970550 -0.370633 2 6 0 0.719731 0.914190 0.140883 3 6 0 -1.641336 0.046843 0.418686 4 6 0 -2.389752 -0.904773 -0.098133 5 6 0 1.359741 -0.443666 -0.067085 6 6 0 2.657367 -0.651338 0.013262 7 1 0 -1.105917 1.989112 -0.278881 8 1 0 -0.767765 0.712510 -1.422889 9 1 0 0.744128 1.173779 1.195260 10 1 0 1.300170 1.667943 -0.381747 11 1 0 -1.644625 0.208743 1.483724 12 1 0 -3.012884 -1.529398 0.513003 13 1 0 -2.412598 -1.097622 -1.155184 14 1 0 0.694185 -1.262426 -0.285764 15 1 0 3.098615 -1.615709 -0.134379 16 1 0 3.322271 0.162238 0.244974 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5382945 1.8338675 1.5846010 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 216.7682757960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689793552 A.U. after 11 cycles Convg = 0.4651D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001765328 -0.001632006 -0.001410640 2 6 0.002564467 0.002000322 0.000801080 3 6 0.000526897 0.001355261 0.000702403 4 6 0.000043434 -0.000470900 0.000288157 5 6 0.000024130 -0.003476393 0.001192052 6 6 0.001055803 0.004334896 -0.001864565 7 1 -0.000678640 0.000786345 -0.000475637 8 1 0.000345478 -0.000881112 0.000127714 9 1 0.001001462 -0.000512097 -0.001696942 10 1 -0.000656226 -0.000140604 -0.000154655 11 1 0.000260871 0.000161950 0.000061005 12 1 -0.000024094 -0.000053512 -0.000041822 13 1 0.000018457 0.000115367 -0.000010040 14 1 -0.001166067 0.001947480 -0.000106395 15 1 -0.000306820 -0.001350035 0.000159027 16 1 -0.001243823 -0.002184962 0.002429259 ------------------------------------------------------------------- Cartesian Forces: Max 0.004334896 RMS 0.001331310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002907790 RMS 0.000888439 Search for a local minimum. Step number 16 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -1.43D-04 DEPred=-1.13D-04 R= 1.26D+00 SS= 1.41D+00 RLast= 2.59D-01 DXNew= 2.9891D+00 7.7771D-01 Trust test= 1.26D+00 RLast= 2.59D-01 DXMaxT set to 1.78D+00 Eigenvalues --- 0.00084 0.00278 0.00733 0.01741 0.02831 Eigenvalues --- 0.03207 0.03231 0.03532 0.04092 0.04499 Eigenvalues --- 0.05686 0.06067 0.08052 0.09419 0.10414 Eigenvalues --- 0.11314 0.12799 0.14816 0.15993 0.16001 Eigenvalues --- 0.16119 0.16382 0.17054 0.20476 0.21975 Eigenvalues --- 0.24898 0.26446 0.27949 0.30951 0.33508 Eigenvalues --- 0.34930 0.35432 0.35587 0.36342 0.36579 Eigenvalues --- 0.36632 0.36797 0.36886 0.39837 0.56740 Eigenvalues --- 0.62903 0.892521000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-7.07631633D-05. DIIS coeffs: 1.21741 0.26319 0.21489 -0.69550 Iteration 1 RMS(Cart)= 0.09556779 RMS(Int)= 0.00797077 Iteration 2 RMS(Cart)= 0.00790991 RMS(Int)= 0.00120142 Iteration 3 RMS(Cart)= 0.00004826 RMS(Int)= 0.00120108 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00120108 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92789 -0.00087 0.00231 0.00072 0.00303 2.93092 R2 2.85695 -0.00140 0.00207 0.00170 0.00377 2.86072 R3 2.05151 0.00070 -0.00064 -0.00022 -0.00086 2.05065 R4 2.04798 0.00061 -0.00104 -0.00026 -0.00129 2.04669 R5 2.86382 0.00098 -0.00401 -0.00058 -0.00475 2.85906 R6 2.05250 -0.00036 0.00073 0.00075 0.00405 2.05655 R7 2.05120 -0.00019 -0.00015 -0.00002 -0.00017 2.05103 R8 2.48756 0.00028 -0.00021 -0.00012 -0.00033 2.48723 R9 2.03576 -0.00018 0.00021 0.00023 0.00044 2.03620 R10 2.02821 0.00006 -0.00004 0.00005 0.00001 2.02822 R11 2.03097 -0.00002 -0.00002 -0.00008 -0.00010 2.03087 R12 2.48800 0.00133 0.00044 0.00215 0.00233 2.49033 R13 4.04800 0.00076 0.00365 -0.00301 -0.00056 4.04744 R14 2.03631 -0.00220 0.00283 0.00092 0.00360 2.03990 R15 3.92633 -0.00035 0.00640 0.01373 0.02037 3.94670 R16 2.02343 0.00137 -0.00306 -0.00136 -0.00442 2.01901 R17 2.03327 -0.00006 0.00064 0.00072 0.00136 2.03463 A1 1.94626 0.00195 -0.00274 -0.00027 -0.00300 1.94326 A2 1.89937 -0.00084 0.00393 0.00111 0.00504 1.90441 A3 1.91197 -0.00046 -0.00010 -0.00111 -0.00121 1.91076 A4 1.90654 -0.00052 -0.00041 -0.00045 -0.00084 1.90569 A5 1.92530 -0.00088 0.00230 0.00095 0.00326 1.92856 A6 1.87274 0.00071 -0.00299 -0.00022 -0.00321 1.86953 A7 1.96669 0.00007 -0.00037 0.00115 0.00179 1.96848 A8 1.91026 -0.00110 0.00400 0.00103 0.00616 1.91643 A9 1.89670 0.00041 -0.00287 0.00122 -0.00197 1.89473 A10 1.90741 -0.00002 -0.00367 0.00045 -0.00321 1.90420 A11 1.86443 0.00055 -0.00203 -0.00173 -0.00359 1.86083 A12 2.18345 -0.00034 0.00139 0.00074 0.00214 2.18558 A13 2.01104 0.00011 -0.00150 -0.00067 -0.00218 2.00886 A14 2.08870 0.00022 0.00011 -0.00008 0.00004 2.08873 A15 2.12616 0.00004 -0.00030 -0.00014 -0.00044 2.12572 A16 2.12699 -0.00009 0.00047 0.00005 0.00052 2.12750 A17 2.03003 0.00005 -0.00016 0.00009 -0.00007 2.02996 A18 2.15219 0.00129 -0.01085 -0.00850 -0.02001 2.13218 A19 2.03511 -0.00156 0.00760 -0.00138 0.00626 2.04137 A20 1.94592 0.00189 0.01655 0.04041 0.06068 2.00660 A21 2.11275 -0.00186 -0.02745 -0.05581 -0.08282 2.02993 A22 2.14100 -0.00127 0.00907 0.01056 0.01947 2.16047 A23 2.09779 0.00291 -0.01810 -0.01651 -0.03445 2.06333 A24 1.67562 -0.00070 0.01012 0.01495 0.02520 1.70083 A25 2.56309 0.00234 -0.01919 -0.02081 -0.04018 2.52290 A26 2.04435 -0.00163 0.00900 0.00594 0.01493 2.05928 D1 1.13044 -0.00030 -0.00256 0.01080 0.00771 1.13815 D2 -1.00600 0.00028 -0.01129 0.01214 0.00144 -1.00456 D3 -3.03613 0.00000 -0.00948 0.01296 0.00345 -3.03268 D4 -3.04847 -0.00029 -0.00217 0.01080 0.00809 -3.04038 D5 1.09828 0.00029 -0.01090 0.01214 0.00182 1.10010 D6 -0.93185 0.00002 -0.00909 0.01296 0.00383 -0.92802 D7 -1.00591 -0.00018 -0.00357 0.01055 0.00643 -0.99949 D8 3.14083 0.00040 -0.01230 0.01188 0.00016 3.14099 D9 1.11070 0.00013 -0.01049 0.01271 0.00217 1.11288 D10 -2.16914 0.00009 -0.02554 -0.01862 -0.04415 -2.21329 D11 0.97209 0.00004 -0.02382 -0.01667 -0.04048 0.93161 D12 2.01397 0.00026 -0.02845 -0.01954 -0.04798 1.96599 D13 -1.12798 0.00020 -0.02673 -0.01758 -0.04431 -1.17229 D14 -0.04047 0.00022 -0.02592 -0.01956 -0.04548 -0.08595 D15 3.10077 0.00017 -0.02420 -0.01760 -0.04181 3.05896 D16 2.87461 -0.00032 -0.07454 -0.11840 -0.19279 2.68182 D17 -0.27206 0.00014 -0.07947 -0.11504 -0.19445 -0.46651 D18 0.76410 -0.00087 -0.06804 -0.12101 -0.18924 0.57486 D19 -2.38258 -0.00041 -0.07297 -0.11765 -0.19090 -2.57348 D20 -3.13796 -0.00006 0.00136 0.00368 0.00504 -3.13292 D21 0.00088 -0.00011 0.00384 0.00398 0.00782 0.00871 D22 0.00401 0.00000 -0.00042 0.00164 0.00122 0.00522 D23 -3.14034 -0.00005 0.00206 0.00194 0.00400 -3.13634 D24 3.14018 0.00007 0.00538 -0.00730 -0.00621 3.13397 D25 0.00956 -0.00054 0.00891 -0.00627 -0.00165 0.00791 D26 2.62738 -0.00039 -0.01184 -0.03755 -0.04510 2.58228 D27 -0.50324 -0.00100 -0.00830 -0.03653 -0.04054 -0.54378 Item Value Threshold Converged? Maximum Force 0.002908 0.000450 NO RMS Force 0.000888 0.000300 NO Maximum Displacement 0.344369 0.001800 NO RMS Displacement 0.096711 0.001200 NO Predicted change in Energy=-1.203856D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607070 0.699744 -0.355323 2 6 0 -0.822737 0.624222 0.240895 3 6 0 0.709685 -0.090522 -1.642425 4 6 0 1.605436 -1.022027 -1.891961 5 6 0 -1.201866 -0.773430 0.678908 6 6 0 -2.088959 -0.994792 1.627978 7 1 0 0.855206 1.737456 -0.553197 8 1 0 1.321454 0.334294 0.372086 9 1 0 -1.545079 0.990943 -0.485804 10 1 0 -0.876331 1.291092 1.095540 11 1 0 -0.023564 0.158824 -2.391561 12 1 0 1.632517 -1.543865 -2.829457 13 1 0 2.349727 -1.302296 -1.169165 14 1 0 -0.715783 -1.593696 0.172801 15 1 0 -2.380793 -1.969915 1.952748 16 1 0 -2.557906 -0.145386 2.094711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550977 0.000000 3 C 1.513830 2.531021 0.000000 4 C 2.514455 3.627015 1.316184 0.000000 5 C 2.551887 1.512952 3.083662 3.814723 0.000000 6 C 3.751468 2.479622 4.398369 5.102869 1.317828 7 H 1.085159 2.164571 2.132861 3.157512 3.471912 8 H 1.083062 2.167677 2.147786 2.654461 2.772785 9 H 2.175677 1.088281 2.755231 3.994380 2.141812 10 H 2.157586 1.085360 3.452644 4.520492 2.131151 11 H 2.199218 2.790179 1.077512 2.073077 3.418373 12 H 3.493803 4.489536 2.091141 1.073288 4.575579 13 H 2.776212 3.970424 2.093349 1.074688 4.038426 14 H 2.699764 2.221539 2.754367 3.158815 1.079471 15 H 4.624024 3.476712 5.099847 5.618746 2.108107 16 H 4.090720 2.653251 4.964509 5.830564 2.058587 6 7 8 9 10 6 C 0.000000 7 H 4.570647 0.000000 8 H 3.869709 1.744248 0.000000 9 H 2.950767 2.514596 3.063360 0.000000 10 H 2.641821 2.432241 2.503818 1.742976 0.000000 11 H 4.664052 2.577576 3.078573 2.576691 3.764189 12 H 5.832632 4.068493 3.724798 4.692022 5.453155 13 H 5.255521 3.442833 2.472089 4.571153 4.718262 14 H 2.088501 3.753885 2.811974 2.793179 3.033022 15 H 1.068413 5.522323 4.638373 3.925765 3.692204 16 H 1.076681 4.712308 4.271647 2.996018 2.426831 11 12 13 14 15 11 H 0.000000 12 H 2.415265 0.000000 13 H 3.043293 1.824641 0.000000 14 H 3.182208 3.811896 3.359039 0.000000 15 H 5.381550 6.257608 5.707002 2.466173 0.000000 16 H 5.161596 6.615347 6.006346 3.030636 1.838594 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.715132 0.949766 -0.389216 2 6 0 0.727283 0.892175 0.177927 3 6 0 -1.652316 0.058221 0.397241 4 6 0 -2.428532 -0.870669 -0.119471 5 6 0 1.362564 -0.472511 0.026035 6 6 0 2.668350 -0.634207 -0.047765 7 1 0 -1.074197 1.972795 -0.343894 8 1 0 -0.704486 0.661636 -1.433195 9 1 0 0.722777 1.181454 1.227047 10 1 0 1.333207 1.626095 -0.343824 11 1 0 -1.659724 0.228459 1.461194 12 1 0 -3.079283 -1.467528 0.490635 13 1 0 -2.446088 -1.073650 -1.174670 14 1 0 0.696249 -1.320862 -0.013744 15 1 0 3.144501 -1.585350 -0.148338 16 1 0 3.293739 0.240299 0.010286 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7634862 1.8086926 1.5760566 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 216.6760440352 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689852695 A.U. after 13 cycles Convg = 0.1909D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002778962 -0.002817419 -0.002540053 2 6 0.003253102 0.003467282 0.000095547 3 6 0.000660623 0.002145877 0.001216788 4 6 -0.000078968 -0.000844923 0.000520970 5 6 -0.000671978 -0.005440744 0.001739476 6 6 0.002967875 0.008612748 -0.004143806 7 1 -0.001325756 0.001282484 -0.000718776 8 1 0.000530660 -0.001479252 0.000205849 9 1 0.002567514 -0.001211116 -0.001806286 10 1 -0.000861997 -0.000168800 -0.000246205 11 1 0.000529061 0.000299906 -0.000013022 12 1 -0.000025262 -0.000083970 -0.000063573 13 1 0.000046863 0.000218480 -0.000026735 14 1 -0.001717274 0.003092698 0.000861820 15 1 -0.000479441 -0.002580250 0.000241302 16 1 -0.002616059 -0.004493001 0.004676705 ------------------------------------------------------------------- Cartesian Forces: Max 0.008612748 RMS 0.002387465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005728282 RMS 0.001654122 Search for a local minimum. Step number 17 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -5.91D-05 DEPred=-1.20D-04 R= 4.91D-01 Trust test= 4.91D-01 RLast= 4.23D-01 DXMaxT set to 1.78D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.00280 0.00734 0.01742 0.02866 Eigenvalues --- 0.03207 0.03230 0.03530 0.04085 0.04493 Eigenvalues --- 0.05674 0.06064 0.08009 0.09414 0.10417 Eigenvalues --- 0.11298 0.12787 0.14810 0.15994 0.16001 Eigenvalues --- 0.16122 0.16359 0.17233 0.20449 0.21997 Eigenvalues --- 0.25278 0.26433 0.27968 0.31360 0.33461 Eigenvalues --- 0.34999 0.35428 0.35565 0.36344 0.36581 Eigenvalues --- 0.36632 0.36797 0.36917 0.40054 0.58138 Eigenvalues --- 0.62903 0.980171000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.94766238D-04 EMin= 1.52744730D-03 Quartic linear search produced a step of -0.30147. Iteration 1 RMS(Cart)= 0.00793770 RMS(Int)= 0.00025009 Iteration 2 RMS(Cart)= 0.00004053 RMS(Int)= 0.00024797 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93092 -0.00177 -0.00091 -0.00039 -0.00131 2.92961 R2 2.86072 -0.00222 -0.00114 0.00037 -0.00077 2.85995 R3 2.05065 0.00105 0.00026 0.00013 0.00039 2.05105 R4 2.04669 0.00099 0.00039 -0.00005 0.00034 2.04703 R5 2.85906 0.00151 0.00143 -0.00145 0.00003 2.85909 R6 2.05655 -0.00180 -0.00122 -0.00150 -0.00325 2.05330 R7 2.05103 -0.00026 0.00005 -0.00015 -0.00010 2.05093 R8 2.48723 0.00038 0.00010 -0.00011 -0.00001 2.48722 R9 2.03620 -0.00028 -0.00013 0.00008 -0.00006 2.03615 R10 2.02822 0.00010 0.00000 0.00002 0.00002 2.02824 R11 2.03087 -0.00004 0.00003 -0.00006 -0.00003 2.03084 R12 2.49033 0.00220 -0.00070 0.00110 0.00045 2.49078 R13 4.04744 0.00105 0.00017 0.00222 0.00262 4.05006 R14 2.03990 -0.00351 -0.00108 -0.00036 -0.00140 2.03850 R15 3.94670 -0.00115 -0.00614 0.00461 -0.00158 3.94512 R16 2.01901 0.00256 0.00133 -0.00013 0.00120 2.02021 R17 2.03463 -0.00038 -0.00041 -0.00008 -0.00049 2.03414 A1 1.94326 0.00300 0.00090 0.00031 0.00122 1.94448 A2 1.90441 -0.00148 -0.00152 -0.00013 -0.00165 1.90276 A3 1.91076 -0.00073 0.00036 -0.00087 -0.00051 1.91025 A4 1.90569 -0.00070 0.00025 -0.00021 0.00005 1.90574 A5 1.92856 -0.00138 -0.00098 0.00064 -0.00034 1.92822 A6 1.86953 0.00120 0.00097 0.00024 0.00121 1.87074 A7 1.96848 -0.00059 -0.00054 -0.00176 -0.00251 1.96597 A8 1.91643 -0.00181 -0.00186 -0.00070 -0.00277 1.91366 A9 1.89473 0.00095 0.00059 0.00086 0.00152 1.89626 A10 1.90420 0.00010 0.00097 -0.00102 -0.00007 1.90413 A11 1.86083 0.00066 0.00108 -0.00075 0.00029 1.86112 A12 2.18558 -0.00061 -0.00064 0.00028 -0.00036 2.18522 A13 2.00886 0.00032 0.00066 -0.00021 0.00045 2.00931 A14 2.08873 0.00029 -0.00001 -0.00008 -0.00009 2.08865 A15 2.12572 0.00008 0.00013 -0.00005 0.00008 2.12580 A16 2.12750 -0.00015 -0.00016 0.00003 -0.00013 2.12737 A17 2.02996 0.00007 0.00002 0.00003 0.00005 2.03001 A18 2.13218 0.00311 0.00603 -0.00280 0.00333 2.13550 A19 2.04137 -0.00295 -0.00189 -0.00076 -0.00261 2.03875 A20 2.00660 0.00394 -0.01829 0.02458 0.00556 2.01216 A21 2.02993 -0.00313 0.02497 -0.02936 -0.00453 2.02540 A22 2.16047 -0.00253 -0.00587 0.00245 -0.00340 2.15707 A23 2.06333 0.00573 0.01039 -0.00299 0.00737 2.07070 A24 1.70083 -0.00186 -0.00760 0.00416 -0.00347 1.69736 A25 2.52290 0.00508 0.01211 -0.00469 0.00744 2.53035 A26 2.05928 -0.00319 -0.00450 0.00060 -0.00391 2.05537 D1 1.13815 -0.00040 -0.00232 0.00664 0.00443 1.14258 D2 -1.00456 0.00033 -0.00043 0.00402 0.00346 -1.00110 D3 -3.03268 0.00000 -0.00104 0.00481 0.00378 -3.02890 D4 -3.04038 -0.00035 -0.00244 0.00649 0.00418 -3.03620 D5 1.10010 0.00038 -0.00055 0.00388 0.00320 1.10330 D6 -0.92802 0.00006 -0.00115 0.00467 0.00352 -0.92450 D7 -0.99949 -0.00016 -0.00194 0.00621 0.00439 -0.99509 D8 3.14099 0.00057 -0.00005 0.00360 0.00342 -3.13878 D9 1.11288 0.00024 -0.00065 0.00439 0.00374 1.11662 D10 -2.21329 0.00020 0.01331 -0.00370 0.00961 -2.20369 D11 0.93161 0.00010 0.01220 -0.00266 0.00955 0.94116 D12 1.96599 0.00060 0.01447 -0.00361 0.01086 1.97685 D13 -1.17229 0.00050 0.01336 -0.00256 0.01080 -1.16149 D14 -0.08595 0.00036 0.01371 -0.00415 0.00956 -0.07639 D15 3.05896 0.00027 0.01260 -0.00310 0.00950 3.06846 D16 2.68182 -0.00009 0.05812 -0.05999 -0.00189 2.67993 D17 -0.46651 0.00060 0.05862 -0.06150 -0.00288 -0.46939 D18 0.57486 -0.00098 0.05705 -0.05923 -0.00213 0.57272 D19 -2.57348 -0.00029 0.05755 -0.06074 -0.00312 -2.57660 D20 -3.13292 -0.00009 -0.00152 0.00145 -0.00007 -3.13299 D21 0.00871 -0.00021 -0.00236 0.00159 -0.00077 0.00794 D22 0.00522 0.00000 -0.00037 0.00036 -0.00001 0.00521 D23 -3.13634 -0.00012 -0.00121 0.00050 -0.00070 -3.13704 D24 3.13397 0.00005 0.00187 0.00097 0.00374 3.13771 D25 0.00791 -0.00086 0.00050 -0.00328 -0.00188 0.00602 D26 2.58228 -0.00036 0.01360 -0.00869 0.00401 2.58630 D27 -0.54378 -0.00127 0.01222 -0.01293 -0.00161 -0.54539 Item Value Threshold Converged? Maximum Force 0.005728 0.000450 NO RMS Force 0.001654 0.000300 NO Maximum Displacement 0.024527 0.001800 NO RMS Displacement 0.007941 0.001200 NO Predicted change in Energy=-1.150901D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.606039 0.701129 -0.356090 2 6 0 -0.823994 0.627151 0.237976 3 6 0 0.710817 -0.087148 -1.643758 4 6 0 1.600068 -1.026154 -1.888352 5 6 0 -1.200134 -0.770553 0.678440 6 6 0 -2.085686 -0.996495 1.628197 7 1 0 0.854354 1.739362 -0.552136 8 1 0 1.318657 0.333640 0.372293 9 1 0 -1.541848 0.992465 -0.491303 10 1 0 -0.880342 1.295571 1.091162 11 1 0 -0.014502 0.170018 -2.397910 12 1 0 1.629566 -1.546573 -2.826575 13 1 0 2.336748 -1.313823 -1.160703 14 1 0 -0.712465 -1.588292 0.171355 15 1 0 -2.368632 -1.975115 1.952401 16 1 0 -2.560568 -0.154537 2.101778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550284 0.000000 3 C 1.513423 2.531164 0.000000 4 C 2.513847 3.623639 1.316178 0.000000 5 C 2.549188 1.512966 3.084053 3.807215 0.000000 6 C 3.750294 2.482098 4.399209 5.094289 1.318063 7 H 1.085367 2.162901 2.132693 3.160639 3.469137 8 H 1.083242 2.166828 2.147322 2.653063 2.767178 9 H 2.171769 1.086562 2.751040 3.987255 2.143199 10 H 2.158061 1.085305 3.453040 4.518887 2.131073 11 H 2.199132 2.795021 1.077482 2.072996 3.428459 12 H 3.493289 4.487372 2.091191 1.073299 4.571055 13 H 2.775389 3.964085 2.093257 1.074673 4.023323 14 H 2.694086 2.219249 2.752055 3.147412 1.078728 15 H 4.619532 3.478067 5.097037 5.603792 2.106972 16 H 4.098863 2.664673 4.973484 5.830243 2.063043 6 7 8 9 10 6 C 0.000000 7 H 4.569749 0.000000 8 H 3.864726 1.745336 0.000000 9 H 2.957026 2.510646 3.059794 0.000000 10 H 2.644773 2.430339 2.505530 1.741741 0.000000 11 H 4.675479 2.573836 3.078653 2.577665 3.766985 12 H 5.826722 4.070798 3.723523 4.685945 5.452163 13 H 5.237995 3.448156 2.469963 4.561860 4.714817 14 H 2.087666 3.748552 2.803507 2.790574 3.031648 15 H 1.069048 5.518848 4.628519 3.932149 3.695149 16 H 1.076422 4.721420 4.275257 3.012884 2.438712 11 12 13 14 15 11 H 0.000000 12 H 2.415243 0.000000 13 H 3.043163 1.824667 0.000000 14 H 3.190601 3.804529 3.338774 0.000000 15 H 5.391543 6.245627 5.680610 2.462650 0.000000 16 H 5.180249 6.616922 5.997618 3.032766 1.836752 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714794 0.948881 -0.392524 2 6 0 0.725668 0.895197 0.178061 3 6 0 -1.654574 0.062157 0.395499 4 6 0 -2.421649 -0.876123 -0.117875 5 6 0 1.360990 -0.469717 0.028260 6 6 0 2.666456 -0.635869 -0.045511 7 1 0 -1.073016 1.972663 -0.352921 8 1 0 -0.701023 0.654712 -1.434968 9 1 0 0.715110 1.187026 1.224647 10 1 0 1.332824 1.628602 -0.342867 11 1 0 -1.672574 0.244069 1.457361 12 1 0 -3.075161 -1.469359 0.492832 13 1 0 -2.428975 -1.090337 -1.170957 14 1 0 0.692988 -1.315903 -0.009112 15 1 0 3.136321 -1.590643 -0.147972 16 1 0 3.300920 0.232015 0.008501 --------------------------------------------------------------------- Rotational constants (GHZ): 7.7378144 1.8126952 1.5779888 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 216.7210739397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690065264 A.U. after 10 cycles Convg = 0.3768D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002216939 -0.002332474 -0.002204256 2 6 0.003645737 0.002896019 0.000893146 3 6 0.000581294 0.002057413 0.001148475 4 6 -0.000029697 -0.000826140 0.000456811 5 6 -0.001562965 -0.004632810 0.001830788 6 6 0.003241662 0.007526630 -0.003738736 7 1 -0.001092728 0.001098154 -0.000696762 8 1 0.000544048 -0.001297553 0.000086635 9 1 0.001423880 -0.001111955 -0.002357341 10 1 -0.000735458 -0.000096745 -0.000237049 11 1 0.000471662 0.000279819 0.000004863 12 1 -0.000036250 -0.000088813 -0.000049106 13 1 0.000054110 0.000201778 -0.000019581 14 1 -0.001536576 0.002557922 0.000758600 15 1 -0.000489038 -0.002275426 0.000001668 16 1 -0.002262741 -0.003955817 0.004121845 ------------------------------------------------------------------- Cartesian Forces: Max 0.007526630 RMS 0.002141733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004996733 RMS 0.001441374 Search for a local minimum. Step number 18 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 DE= -2.13D-04 DEPred=-1.15D-04 R= 1.85D+00 SS= 1.41D+00 RLast= 3.26D-02 DXNew= 2.9891D+00 9.7726D-02 Trust test= 1.85D+00 RLast= 3.26D-02 DXMaxT set to 1.78D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00057 0.00282 0.00594 0.01741 0.02876 Eigenvalues --- 0.03201 0.03238 0.03656 0.04069 0.04512 Eigenvalues --- 0.05681 0.06047 0.07955 0.09428 0.09711 Eigenvalues --- 0.10599 0.11360 0.12799 0.15322 0.15998 Eigenvalues --- 0.16001 0.16139 0.16463 0.17310 0.20504 Eigenvalues --- 0.22038 0.26532 0.28433 0.31185 0.32825 Eigenvalues --- 0.34838 0.35440 0.35652 0.36041 0.36564 Eigenvalues --- 0.36634 0.36798 0.36847 0.37706 0.41990 Eigenvalues --- 0.62910 0.666501000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.83642247D-03 EMin= 5.66638155D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11589957 RMS(Int)= 0.01174561 Iteration 2 RMS(Cart)= 0.01215436 RMS(Int)= 0.00060176 Iteration 3 RMS(Cart)= 0.00008834 RMS(Int)= 0.00059762 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00059762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92961 -0.00115 -0.00262 0.00106 -0.00155 2.92806 R2 2.85995 -0.00209 -0.00154 -0.00331 -0.00485 2.85510 R3 2.05105 0.00093 0.00079 0.00231 0.00310 2.05415 R4 2.04703 0.00086 0.00068 0.00189 0.00257 2.04960 R5 2.85909 0.00157 0.00005 0.00335 0.00341 2.86250 R6 2.05330 -0.00063 -0.00650 0.00212 -0.00294 2.05036 R7 2.05093 -0.00021 -0.00021 -0.00060 -0.00081 2.05012 R8 2.48722 0.00043 -0.00002 0.00028 0.00026 2.48748 R9 2.03615 -0.00025 -0.00012 -0.00015 -0.00026 2.03588 R10 2.02824 0.00008 0.00004 0.00019 0.00023 2.02847 R11 2.03084 -0.00003 -0.00006 -0.00021 -0.00026 2.03058 R12 2.49078 0.00153 0.00089 0.00570 0.00648 2.49726 R13 4.05006 0.00092 0.00524 -0.00530 -0.00078 4.04928 R14 2.03850 -0.00283 -0.00281 -0.00269 -0.00557 2.03293 R15 3.94512 -0.00122 -0.00316 0.00502 0.00197 3.94708 R16 2.02021 0.00221 0.00240 0.00456 0.00696 2.02717 R17 2.03414 -0.00028 -0.00098 -0.00067 -0.00164 2.03250 A1 1.94448 0.00262 0.00244 0.00878 0.01123 1.95571 A2 1.90276 -0.00122 -0.00330 -0.00457 -0.00786 1.89490 A3 1.91025 -0.00056 -0.00102 -0.00068 -0.00169 1.90856 A4 1.90574 -0.00067 0.00009 -0.00404 -0.00392 1.90182 A5 1.92822 -0.00127 -0.00067 -0.00410 -0.00478 1.92344 A6 1.87074 0.00103 0.00241 0.00439 0.00679 1.87753 A7 1.96597 0.00001 -0.00502 -0.00241 -0.00699 1.95898 A8 1.91366 -0.00133 -0.00554 -0.01197 -0.01702 1.89663 A9 1.89626 0.00058 0.00304 0.00759 0.01051 1.90677 A10 1.90413 0.00009 -0.00014 0.00579 0.00570 1.90983 A11 1.86112 0.00069 0.00058 0.00920 0.00996 1.87108 A12 2.18522 -0.00056 -0.00073 -0.00119 -0.00192 2.18330 A13 2.00931 0.00027 0.00090 0.00119 0.00209 2.01140 A14 2.08865 0.00029 -0.00017 0.00000 -0.00018 2.08847 A15 2.12580 0.00008 0.00016 0.00030 0.00045 2.12625 A16 2.12737 -0.00014 -0.00026 -0.00076 -0.00102 2.12635 A17 2.03001 0.00007 0.00010 0.00047 0.00057 2.03058 A18 2.13550 0.00287 0.00665 0.01394 0.02088 2.15639 A19 2.03875 -0.00267 -0.00522 -0.01590 -0.02165 2.01710 A20 2.01216 0.00343 0.01112 0.09115 0.10384 2.11600 A21 2.02540 -0.00277 -0.00906 -0.09940 -0.10765 1.91774 A22 2.15707 -0.00223 -0.00680 -0.00140 -0.00827 2.14880 A23 2.07070 0.00500 0.01473 0.01245 0.02725 2.09795 A24 1.69736 -0.00176 -0.00693 0.00043 -0.00645 1.69092 A25 2.53035 0.00453 0.01489 0.01068 0.02549 2.55584 A26 2.05537 -0.00276 -0.00782 -0.01113 -0.01896 2.03641 D1 1.14258 -0.00052 0.00887 -0.09798 -0.08936 1.05322 D2 -1.00110 0.00043 0.00691 -0.07833 -0.07113 -1.07224 D3 -3.02890 0.00001 0.00756 -0.08700 -0.07945 -3.10834 D4 -3.03620 -0.00050 0.00835 -0.10047 -0.09238 -3.12859 D5 1.10330 0.00045 0.00640 -0.08082 -0.07416 1.02914 D6 -0.92450 0.00003 0.00705 -0.08950 -0.08247 -1.00697 D7 -0.99509 -0.00027 0.00879 -0.09819 -0.08966 -1.08475 D8 -3.13878 0.00068 0.00684 -0.07854 -0.07143 3.07298 D9 1.11662 0.00026 0.00748 -0.08721 -0.07974 1.03687 D10 -2.20369 0.00019 0.01921 -0.11776 -0.09854 -2.30223 D11 0.94116 0.00010 0.01910 -0.11707 -0.09798 0.84318 D12 1.97685 0.00049 0.02172 -0.11496 -0.09324 1.88361 D13 -1.16149 0.00039 0.02160 -0.11428 -0.09268 -1.25417 D14 -0.07639 0.00039 0.01912 -0.11546 -0.09635 -0.17274 D15 3.06846 0.00029 0.01900 -0.11478 -0.09578 2.97268 D16 2.67993 -0.00028 -0.00379 -0.15903 -0.16266 2.51727 D17 -0.46939 0.00053 -0.00577 -0.15915 -0.16502 -0.63442 D18 0.57272 -0.00109 -0.00427 -0.17106 -0.17532 0.39741 D19 -2.57660 -0.00028 -0.00625 -0.17117 -0.17768 -2.75428 D20 -3.13299 -0.00011 -0.00015 0.00172 0.00158 -3.13142 D21 0.00794 -0.00021 -0.00153 0.00133 -0.00020 0.00774 D22 0.00521 -0.00001 -0.00002 0.00101 0.00099 0.00620 D23 -3.13704 -0.00010 -0.00141 0.00062 -0.00079 -3.13783 D24 3.13771 0.00008 0.00748 -0.01996 -0.01460 3.12310 D25 0.00602 -0.00055 -0.00377 -0.00971 -0.01560 -0.00957 D26 2.58630 -0.00072 0.00803 -0.06159 -0.05145 2.53485 D27 -0.54539 -0.00135 -0.00321 -0.05134 -0.05244 -0.59783 Item Value Threshold Converged? Maximum Force 0.004997 0.000450 NO RMS Force 0.001441 0.000300 NO Maximum Displacement 0.441165 0.001800 NO RMS Displacement 0.118719 0.001200 NO Predicted change in Energy=-6.281245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589411 0.692779 -0.359776 2 6 0 -0.844865 0.666039 0.225860 3 6 0 0.705503 -0.140879 -1.614456 4 6 0 1.652488 -1.023925 -1.851397 5 6 0 -1.285218 -0.734076 0.600417 6 6 0 -2.044929 -1.005309 1.647135 7 1 0 0.848432 1.722095 -0.594303 8 1 0 1.290252 0.341332 0.389669 9 1 0 -1.527030 1.084474 -0.506805 10 1 0 -0.885122 1.303620 1.102688 11 1 0 -0.061286 0.029387 -2.351823 12 1 0 1.689537 -1.582171 -2.767488 13 1 0 2.431997 -1.223830 -1.139338 14 1 0 -0.945920 -1.518073 -0.053437 15 1 0 -2.366310 -1.997896 1.896614 16 1 0 -2.378862 -0.212921 2.293216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549462 0.000000 3 C 1.510855 2.538015 0.000000 4 C 2.510406 3.661659 1.316317 0.000000 5 C 2.544035 1.514769 3.036530 3.837384 0.000000 6 C 3.721685 2.500716 4.353170 5.090281 1.321495 7 H 1.087008 2.157585 2.128805 3.125287 3.465918 8 H 1.084601 2.165870 2.142655 2.649060 2.798921 9 H 2.157398 1.085004 2.777154 4.045072 2.142787 10 H 2.164757 1.084877 3.464035 4.536909 2.136483 11 H 2.198124 2.768352 1.077343 2.072900 3.285819 12 H 3.490380 4.520816 2.091681 1.073422 4.572878 13 H 2.770601 4.021591 2.092677 1.074534 4.133315 14 H 2.709049 2.204215 2.657187 3.198213 1.075779 15 H 4.589914 3.493245 5.021171 5.580944 2.108585 16 H 4.082806 2.720235 4.978795 5.838435 2.081641 6 7 8 9 10 6 C 0.000000 7 H 4.564462 0.000000 8 H 3.810262 1.752116 0.000000 9 H 3.045468 2.461104 3.048442 0.000000 10 H 2.640593 2.461728 2.483273 1.746579 0.000000 11 H 4.582260 2.604174 3.072416 2.581802 3.773065 12 H 5.811016 4.043311 3.718459 4.750577 5.471282 13 H 5.277788 3.388689 2.468031 4.626258 4.734761 14 H 2.088706 3.743116 2.941801 2.704900 3.049963 15 H 1.072732 5.511584 4.594923 3.997726 3.704625 16 H 1.075551 4.743151 4.170501 3.201402 2.438958 11 12 13 14 15 11 H 0.000000 12 H 2.415632 0.000000 13 H 3.042554 1.824974 0.000000 14 H 2.908572 3.783625 3.560348 0.000000 15 H 5.241396 6.194883 5.730614 2.459763 0.000000 16 H 5.196755 6.636071 5.995726 3.043604 1.828547 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.703008 0.947501 -0.369549 2 6 0 0.738534 0.924611 0.198135 3 6 0 -1.625949 0.022090 0.388395 4 6 0 -2.444665 -0.848653 -0.163149 5 6 0 1.361455 -0.454244 0.125647 6 6 0 2.642142 -0.664977 -0.122912 7 1 0 -1.086006 1.962483 -0.300915 8 1 0 -0.680173 0.676386 -1.419470 9 1 0 0.711589 1.264339 1.228228 10 1 0 1.352187 1.627319 -0.355570 11 1 0 -1.586831 0.111669 1.461295 12 1 0 -3.085730 -1.475465 0.427086 13 1 0 -2.509475 -0.969372 -1.228912 14 1 0 0.690572 -1.276670 0.301234 15 1 0 3.079309 -1.644015 -0.156400 16 1 0 3.303505 0.165360 -0.295974 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6509555 1.8184829 1.5838375 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 216.7256705147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690859155 A.U. after 13 cycles Convg = 0.2281D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303398 -0.000156641 0.001119771 2 6 0.002262605 -0.001302800 0.001316582 3 6 -0.000165631 0.000639238 -0.000198498 4 6 -0.000254095 -0.000427683 0.000274116 5 6 -0.004215954 -0.000979270 0.004941323 6 6 0.004543234 0.004557878 -0.005387078 7 1 -0.000434190 0.000195737 0.000158507 8 1 0.000273587 -0.000246595 -0.000700641 9 1 -0.001034655 -0.000644671 -0.001946267 10 1 -0.000448656 0.000379869 -0.000738646 11 1 0.000517108 0.000566951 -0.000557267 12 1 0.000095775 0.000169585 -0.000062346 13 1 -0.000127515 -0.000183090 0.000118328 14 1 -0.001360516 -0.000287933 0.000941451 15 1 0.000872233 -0.000430886 -0.001027202 16 1 -0.000826728 -0.001849689 0.001747867 ------------------------------------------------------------------- Cartesian Forces: Max 0.005387078 RMS 0.001734063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004132043 RMS 0.000910803 Search for a local minimum. Step number 19 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 19 DE= -7.94D-04 DEPred=-6.28D-04 R= 1.26D+00 SS= 1.41D+00 RLast= 5.13D-01 DXNew= 2.9891D+00 1.5379D+00 Trust test= 1.26D+00 RLast= 5.13D-01 DXMaxT set to 1.78D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00348 0.00481 0.01746 0.02914 Eigenvalues --- 0.03216 0.03246 0.03657 0.04025 0.04540 Eigenvalues --- 0.05673 0.05893 0.06435 0.09421 0.09796 Eigenvalues --- 0.10531 0.11463 0.12866 0.15280 0.15998 Eigenvalues --- 0.16001 0.16138 0.16442 0.17392 0.20668 Eigenvalues --- 0.22030 0.26500 0.28289 0.31138 0.32865 Eigenvalues --- 0.34766 0.35437 0.35568 0.36086 0.36571 Eigenvalues --- 0.36634 0.36798 0.36890 0.37923 0.42417 Eigenvalues --- 0.62908 0.714611000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.03222974D-03 EMin= 6.33625356D-04 Quartic linear search produced a step of 0.13066. Iteration 1 RMS(Cart)= 0.11969505 RMS(Int)= 0.02204004 Iteration 2 RMS(Cart)= 0.04433936 RMS(Int)= 0.00288201 Iteration 3 RMS(Cart)= 0.00181011 RMS(Int)= 0.00226207 Iteration 4 RMS(Cart)= 0.00000887 RMS(Int)= 0.00226207 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00226207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92806 0.00015 -0.00020 -0.00123 -0.00143 2.92663 R2 2.85510 -0.00006 -0.00063 -0.00347 -0.00411 2.85100 R3 2.05415 0.00005 0.00041 0.00218 0.00259 2.05673 R4 2.04960 -0.00023 0.00034 -0.00019 0.00014 2.04974 R5 2.86250 -0.00015 0.00045 -0.00886 -0.00867 2.85382 R6 2.05036 0.00150 -0.00038 -0.00319 0.00196 2.05232 R7 2.05012 -0.00036 -0.00011 -0.00242 -0.00253 2.04759 R8 2.48748 0.00003 0.00003 -0.00024 -0.00021 2.48727 R9 2.03588 0.00010 -0.00003 0.00024 0.00021 2.03609 R10 2.02847 -0.00003 0.00003 -0.00001 0.00002 2.02849 R11 2.03058 0.00002 -0.00003 -0.00020 -0.00023 2.03035 R12 2.49726 -0.00413 0.00085 -0.00642 -0.00528 2.49198 R13 4.04928 -0.00003 -0.00010 0.00840 0.00568 4.05496 R14 2.03293 0.00065 -0.00073 -0.00258 -0.00305 2.02988 R15 3.94708 -0.00243 0.00026 -0.00910 -0.00917 3.93792 R16 2.02717 -0.00010 0.00091 0.00191 0.00282 2.02999 R17 2.03250 -0.00006 -0.00021 -0.00180 -0.00202 2.03048 A1 1.95571 0.00096 0.00147 0.00792 0.00940 1.96511 A2 1.89490 -0.00027 -0.00103 -0.00434 -0.00535 1.88956 A3 1.90856 -0.00012 -0.00022 -0.00012 -0.00034 1.90822 A4 1.90182 -0.00053 -0.00051 -0.00724 -0.00773 1.89409 A5 1.92344 -0.00029 -0.00062 -0.00156 -0.00220 1.92124 A6 1.87753 0.00021 0.00089 0.00518 0.00606 1.88359 A7 1.95898 0.00132 -0.00091 -0.00852 -0.00710 1.95188 A8 1.89663 -0.00007 -0.00222 -0.00786 -0.00714 1.88949 A9 1.90677 -0.00062 0.00137 0.00304 0.00382 1.91059 A10 1.90983 -0.00030 0.00075 -0.00438 -0.00372 1.90611 A11 1.87108 0.00038 0.00130 0.00467 0.00598 1.87706 A12 2.18330 -0.00023 -0.00025 -0.00121 -0.00147 2.18183 A13 2.01140 0.00028 0.00027 0.00126 0.00152 2.01292 A14 2.08847 -0.00005 -0.00002 -0.00007 -0.00010 2.08837 A15 2.12625 -0.00003 0.00006 -0.00033 -0.00027 2.12598 A16 2.12635 0.00001 -0.00013 0.00008 -0.00006 2.12630 A17 2.03058 0.00001 0.00007 0.00026 0.00033 2.03091 A18 2.15639 0.00028 0.00273 0.00400 0.01083 2.16721 A19 2.01710 -0.00093 -0.00283 -0.00281 -0.00909 2.00801 A20 2.11600 0.00054 0.01357 0.13349 0.15066 2.26666 A21 1.91774 -0.00099 -0.01407 -0.12185 -0.13248 1.78527 A22 2.14880 -0.00159 -0.00108 -0.01385 -0.01497 2.13383 A23 2.09795 0.00222 0.00356 0.02670 0.03016 2.12811 A24 1.69092 -0.00186 -0.00084 -0.01469 -0.01587 1.67505 A25 2.55584 0.00249 0.00333 0.02754 0.03059 2.58643 A26 2.03641 -0.00062 -0.00248 -0.01259 -0.01545 2.02096 D1 1.05322 0.00056 -0.01168 0.11947 0.10667 1.15990 D2 -1.07224 0.00069 -0.00929 0.11325 0.10517 -0.96706 D3 -3.10834 0.00063 -0.01038 0.11039 0.09993 -3.00841 D4 -3.12859 0.00032 -0.01207 0.11251 0.09931 -3.02928 D5 1.02914 0.00046 -0.00969 0.10629 0.09781 1.12695 D6 -1.00697 0.00039 -0.01078 0.10343 0.09257 -0.91440 D7 -1.08475 0.00036 -0.01172 0.11619 0.10335 -0.98140 D8 3.07298 0.00049 -0.00933 0.10997 0.10184 -3.10836 D9 1.03687 0.00042 -0.01042 0.10711 0.09660 1.13348 D10 -2.30223 0.00037 -0.01288 0.07077 0.05789 -2.24434 D11 0.84318 0.00052 -0.01280 0.07848 0.06567 0.90886 D12 1.88361 0.00045 -0.01218 0.07602 0.06385 1.94745 D13 -1.25417 0.00060 -0.01211 0.08373 0.07163 -1.18254 D14 -0.17274 0.00068 -0.01259 0.07496 0.06237 -0.11037 D15 2.97268 0.00083 -0.01252 0.08267 0.07015 3.04283 D16 2.51727 -0.00121 -0.02125 -0.27289 -0.29285 2.22443 D17 -0.63442 -0.00032 -0.02156 -0.25945 -0.28132 -0.91573 D18 0.39741 -0.00110 -0.02291 -0.26803 -0.29045 0.10696 D19 -2.75428 -0.00021 -0.02322 -0.25460 -0.27892 -3.03320 D20 -3.13142 0.00025 0.00021 0.00842 0.00862 -3.12279 D21 0.00774 0.00030 -0.00003 0.01255 0.01252 0.02026 D22 0.00620 0.00009 0.00013 0.00040 0.00053 0.00673 D23 -3.13783 0.00014 -0.00010 0.00453 0.00443 -3.13340 D24 3.12310 0.00058 -0.00191 0.01981 0.01014 3.13324 D25 -0.00957 -0.00004 -0.00204 -0.01571 -0.02550 -0.03507 D26 2.53485 -0.00026 -0.00672 -0.01316 -0.01213 2.52272 D27 -0.59783 -0.00088 -0.00685 -0.04868 -0.04777 -0.64560 Item Value Threshold Converged? Maximum Force 0.004132 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.582287 0.001800 NO RMS Displacement 0.154039 0.001200 NO Predicted change in Energy=-1.440959D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553875 0.673739 -0.339850 2 6 0 -0.918480 0.665649 0.140352 3 6 0 0.749527 -0.096599 -1.622200 4 6 0 1.652138 -1.036291 -1.808400 5 6 0 -1.368764 -0.717025 0.547903 6 6 0 -1.926243 -1.002408 1.708398 7 1 0 0.852073 1.706846 -0.508172 8 1 0 1.188143 0.266079 0.439921 9 1 0 -1.541052 1.044913 -0.664663 10 1 0 -1.027398 1.338764 0.982437 11 1 0 0.089826 0.176331 -2.429176 12 1 0 1.757645 -1.540895 -2.749940 13 1 0 2.322533 -1.341014 -1.026046 14 1 0 -1.202869 -1.484020 -0.185601 15 1 0 -2.242148 -1.996903 1.963619 16 1 0 -2.070729 -0.256519 2.468192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548705 0.000000 3 C 1.508682 2.543591 0.000000 4 C 2.507394 3.647234 1.316206 0.000000 5 C 2.533549 1.510179 3.095389 3.844470 0.000000 6 C 3.627088 2.501353 4.367277 5.017353 1.318702 7 H 1.088377 2.153957 2.122260 3.139347 3.452906 8 H 1.084678 2.165008 2.139220 2.639396 2.741520 9 H 2.152206 1.086041 2.732522 3.979448 2.145792 10 H 2.165900 1.083538 3.464370 4.539777 2.128760 11 H 2.197280 2.803317 1.077454 2.072833 3.433449 12 H 3.487434 4.514894 2.091433 1.073431 4.618330 13 H 2.767353 3.986395 2.092442 1.074413 4.061078 14 H 2.786730 2.192760 2.792955 3.314364 1.074165 15 H 4.500671 3.487919 5.041762 5.506030 2.098842 16 H 3.954621 2.756249 4.970988 5.723376 2.095788 6 7 8 9 10 6 C 0.000000 7 H 4.469035 0.000000 8 H 3.594092 1.757166 0.000000 9 H 3.157738 2.487909 3.045520 0.000000 10 H 2.610752 2.426893 2.520634 1.750179 0.000000 11 H 4.751155 2.571722 3.073446 2.554937 3.773399 12 H 5.808423 4.048877 3.710081 4.681472 5.475357 13 H 5.063984 3.423433 2.453293 4.555275 4.736797 14 H 2.083855 3.808998 3.028377 2.596029 3.059936 15 H 1.074222 5.422334 4.382880 4.080691 3.683070 16 H 1.074483 4.610457 3.873918 3.433520 2.416803 11 12 13 14 15 11 H 0.000000 12 H 2.415238 0.000000 13 H 3.042382 1.825065 0.000000 14 H 3.075947 3.917106 3.627018 0.000000 15 H 5.427494 6.198704 5.495871 2.441781 0.000000 16 H 5.370248 6.598104 5.717218 3.050009 1.820141 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660351 0.892176 0.445734 2 6 0 -0.727933 0.935135 -0.239329 3 6 0 1.669087 0.089960 -0.338500 4 6 0 2.411963 -0.878183 0.154687 5 6 0 -1.382257 -0.425619 -0.268435 6 6 0 -2.601082 -0.670972 0.171158 7 1 0 1.026801 1.912827 0.538206 8 1 0 0.555213 0.483474 1.444950 9 1 0 -0.597786 1.314604 -1.248562 10 1 0 -1.370576 1.628537 0.290064 11 1 0 1.770382 0.364152 -1.375546 12 1 0 3.127443 -1.405168 -0.447501 13 1 0 2.334408 -1.184962 1.181446 14 1 0 -0.777945 -1.212153 -0.680750 15 1 0 -3.039540 -1.650718 0.128661 16 1 0 -3.209175 0.094424 0.617147 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4928518 1.8325589 1.6070681 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 216.9111278218 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692149693 A.U. after 13 cycles Convg = 0.5153D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001971196 0.001694245 0.001022733 2 6 0.001749215 -0.001353407 0.001660164 3 6 -0.000726102 -0.000384692 -0.000406794 4 6 -0.000602102 -0.000869562 0.000073738 5 6 -0.002931452 0.002041976 0.001376382 6 6 0.003410066 -0.001421745 -0.001469980 7 1 -0.000001725 -0.000552178 0.000647270 8 1 0.000064408 0.000731423 -0.000460167 9 1 -0.001680228 -0.001054065 -0.000331499 10 1 0.000123288 0.001281406 -0.000230576 11 1 0.000503736 0.000481420 -0.000290439 12 1 0.000001654 -0.000043824 0.000044029 13 1 0.000154929 0.000121001 -0.000018922 14 1 -0.001426955 -0.001744652 0.000283473 15 1 0.000707773 0.000097478 -0.001084736 16 1 -0.001317702 0.000975174 -0.000814677 ------------------------------------------------------------------- Cartesian Forces: Max 0.003410066 RMS 0.001171921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002279911 RMS 0.000853398 Search for a local minimum. Step number 20 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 19 20 DE= -1.29D-03 DEPred=-1.44D-03 R= 8.96D-01 SS= 1.41D+00 RLast= 7.00D-01 DXNew= 2.9891D+00 2.1014D+00 Trust test= 8.96D-01 RLast= 7.00D-01 DXMaxT set to 2.10D+00 Eigenvalues --- 0.00188 0.00292 0.00446 0.01747 0.02766 Eigenvalues --- 0.03214 0.03248 0.03671 0.03938 0.04711 Eigenvalues --- 0.05204 0.05680 0.06316 0.09462 0.09762 Eigenvalues --- 0.10700 0.11524 0.12911 0.14813 0.15997 Eigenvalues --- 0.16003 0.16125 0.16301 0.17552 0.20823 Eigenvalues --- 0.22039 0.26909 0.28172 0.31428 0.33205 Eigenvalues --- 0.34375 0.35454 0.35568 0.36021 0.36570 Eigenvalues --- 0.36633 0.36798 0.36881 0.38080 0.41679 Eigenvalues --- 0.62909 0.700931000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 RFO step: Lambda=-1.31369887D-04. DIIS coeffs: 1.22088 -0.22088 Iteration 1 RMS(Cart)= 0.09081234 RMS(Int)= 0.00483305 Iteration 2 RMS(Cart)= 0.00661353 RMS(Int)= 0.00053053 Iteration 3 RMS(Cart)= 0.00001935 RMS(Int)= 0.00053029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053029 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.92663 0.00112 -0.00032 0.00382 0.00350 2.93013 R2 2.85100 0.00078 -0.00091 -0.00038 -0.00128 2.84971 R3 2.05673 -0.00062 0.00057 -0.00073 -0.00016 2.05657 R4 2.04974 -0.00057 0.00003 -0.00101 -0.00098 2.04877 R5 2.85382 0.00090 -0.00192 0.00490 0.00293 2.85676 R6 2.05232 0.00160 0.00043 0.00164 0.00341 2.05573 R7 2.04759 0.00060 -0.00056 0.00158 0.00102 2.04861 R8 2.48727 0.00025 -0.00005 0.00062 0.00058 2.48785 R9 2.03609 0.00003 0.00005 -0.00043 -0.00038 2.03571 R10 2.02849 -0.00002 0.00000 0.00003 0.00003 2.02852 R11 2.03035 0.00005 -0.00005 0.00016 0.00011 2.03045 R12 2.49198 -0.00219 -0.00117 -0.00443 -0.00544 2.48655 R13 4.05496 -0.00098 0.00125 -0.01612 -0.01551 4.03945 R14 2.02988 0.00215 -0.00067 0.00162 0.00113 2.03100 R15 3.93792 -0.00188 -0.00202 -0.02666 -0.02888 3.90904 R16 2.02999 -0.00056 0.00062 0.00040 0.00102 2.03101 R17 2.03048 0.00028 -0.00045 0.00064 0.00019 2.03067 A1 1.96511 -0.00220 0.00208 -0.00427 -0.00220 1.96291 A2 1.88956 0.00087 -0.00118 0.00364 0.00247 1.89202 A3 1.90822 0.00047 -0.00008 -0.00085 -0.00093 1.90729 A4 1.89409 0.00082 -0.00171 0.00506 0.00336 1.89745 A5 1.92124 0.00071 -0.00049 -0.00161 -0.00210 1.91914 A6 1.88359 -0.00062 0.00134 -0.00177 -0.00043 1.88316 A7 1.95188 0.00045 -0.00157 0.00144 0.00041 1.95229 A8 1.88949 0.00178 -0.00158 0.00650 0.00564 1.89513 A9 1.91059 -0.00085 0.00084 -0.00291 -0.00221 1.90838 A10 1.90611 0.00100 -0.00082 0.01020 0.00934 1.91545 A11 1.87706 -0.00021 0.00132 0.00070 0.00199 1.87905 A12 2.18183 0.00014 -0.00032 0.00029 -0.00004 2.18179 A13 2.01292 -0.00001 0.00034 -0.00007 0.00026 2.01318 A14 2.08837 -0.00013 -0.00002 -0.00016 -0.00018 2.08819 A15 2.12598 0.00006 -0.00006 0.00065 0.00058 2.12657 A16 2.12630 -0.00003 -0.00001 -0.00048 -0.00049 2.12580 A17 2.03091 -0.00003 0.00007 -0.00016 -0.00010 2.03081 A18 2.16721 0.00076 0.00239 0.00829 0.01173 2.17894 A19 2.00801 0.00081 -0.00201 0.01349 0.01061 2.01863 A20 2.26666 0.00003 0.03328 0.00219 0.03628 2.30294 A21 1.78527 0.00028 -0.02926 0.01640 -0.01207 1.77320 A22 2.13383 -0.00010 -0.00331 -0.00890 -0.01226 2.12157 A23 2.12811 -0.00081 0.00666 0.00885 0.01559 2.14370 A24 1.67505 -0.00132 -0.00350 -0.01913 -0.02273 1.65232 A25 2.58643 0.00050 0.00676 0.01998 0.02651 2.61295 A26 2.02096 0.00093 -0.00341 0.00040 -0.00316 2.01780 D1 1.15990 -0.00086 0.02356 0.02508 0.04840 1.20829 D2 -0.96706 0.00040 0.02323 0.03980 0.06330 -0.90376 D3 -3.00841 0.00011 0.02207 0.03690 0.05895 -2.94946 D4 -3.02928 -0.00061 0.02194 0.03119 0.05288 -2.97639 D5 1.12695 0.00065 0.02160 0.04591 0.06778 1.19473 D6 -0.91440 0.00036 0.02045 0.04301 0.06344 -0.85096 D7 -0.98140 -0.00060 0.02283 0.03067 0.05325 -0.92815 D8 -3.10836 0.00066 0.02249 0.04539 0.06815 -3.04021 D9 1.13348 0.00037 0.02134 0.04249 0.06380 1.19728 D10 -2.24434 0.00074 0.01279 0.14462 0.15741 -2.08693 D11 0.90886 0.00065 0.01451 0.13863 0.15313 1.06199 D12 1.94745 0.00046 0.01410 0.13934 0.15344 2.10089 D13 -1.18254 0.00038 0.01582 0.13334 0.14916 -1.03337 D14 -0.11037 0.00033 0.01378 0.13941 0.15318 0.04281 D15 3.04283 0.00024 0.01550 0.13341 0.14891 -3.09145 D16 2.22443 0.00021 -0.06468 0.01155 -0.05278 2.17164 D17 -0.91573 -0.00090 -0.06214 0.01967 -0.04252 -0.95826 D18 0.10696 0.00031 -0.06415 0.00734 -0.05667 0.05028 D19 -3.03320 -0.00080 -0.06161 0.01546 -0.04641 -3.07961 D20 -3.12279 -0.00008 0.00190 -0.00697 -0.00506 -3.12785 D21 0.02026 -0.00021 0.00277 -0.01322 -0.01046 0.00980 D22 0.00673 0.00001 0.00012 -0.00073 -0.00061 0.00612 D23 -3.13340 -0.00012 0.00098 -0.00699 -0.00601 -3.13941 D24 3.13324 0.00101 0.00224 0.03025 0.03071 -3.11924 D25 -0.03507 0.00228 -0.00563 0.04704 0.03963 0.00456 D26 2.52272 -0.00065 -0.00268 0.01871 0.01781 2.54053 D27 -0.64560 0.00062 -0.01055 0.03550 0.02673 -0.61886 Item Value Threshold Converged? Maximum Force 0.002280 0.000450 NO RMS Force 0.000853 0.000300 NO Maximum Displacement 0.348675 0.001800 NO RMS Displacement 0.090748 0.001200 NO Predicted change in Energy=-4.164413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.550993 0.704748 -0.340531 2 6 0 -0.931917 0.663743 0.110616 3 6 0 0.780830 -0.037189 -1.633115 4 6 0 1.581446 -1.072220 -1.777787 5 6 0 -1.349507 -0.722259 0.546445 6 6 0 -1.869923 -1.016897 1.718516 7 1 0 0.839409 1.744961 -0.478923 8 1 0 1.174826 0.287289 0.441751 9 1 0 -1.555907 0.987733 -0.719492 10 1 0 -1.078857 1.363698 0.925291 11 1 0 0.237635 0.339274 -2.483815 12 1 0 1.716634 -1.555373 -2.726773 13 1 0 2.138022 -1.477187 -0.952737 14 1 0 -1.187137 -1.504757 -0.172195 15 1 0 -2.129695 -2.026249 1.980899 16 1 0 -2.048775 -0.278670 2.478625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550560 0.000000 3 C 1.508002 2.542716 0.000000 4 C 2.507021 3.591187 1.316513 0.000000 5 C 2.536725 1.511731 3.123802 3.756995 0.000000 6 C 3.614494 2.507938 4.384034 4.913160 1.315825 7 H 1.088292 2.157355 2.124064 3.189697 3.453969 8 H 1.084160 2.165579 2.136724 2.634378 2.720736 9 H 2.159333 1.087848 2.710261 3.899536 2.137585 10 H 2.166317 1.084078 3.459243 4.507498 2.137286 11 H 2.196687 2.864298 1.077253 2.072828 3.581668 12 H 3.487265 4.471026 2.092056 1.073447 4.561716 13 H 2.766640 3.890864 2.092482 1.074468 3.870442 14 H 2.816264 2.201706 2.856735 3.229561 1.074761 15 H 4.475876 3.488365 5.048625 5.367538 2.089675 16 H 3.958983 2.782621 4.997138 5.650245 2.102158 6 7 8 9 10 6 C 0.000000 7 H 4.449391 0.000000 8 H 3.549863 1.756403 0.000000 9 H 3.171913 2.523649 3.048936 0.000000 10 H 2.631012 2.407680 2.543925 1.753350 0.000000 11 H 4.892912 2.521444 3.072452 2.598101 3.795340 12 H 5.737068 4.088344 3.705199 4.605007 5.447322 13 H 4.838500 3.506156 2.446573 4.446948 4.684648 14 H 2.068573 3.842087 3.027742 2.578378 3.073147 15 H 1.074764 5.393359 4.317556 4.087228 3.702744 16 H 1.074585 4.602584 3.854967 3.474859 2.459870 11 12 13 14 15 11 H 0.000000 12 H 2.415813 0.000000 13 H 3.042236 1.825072 0.000000 14 H 3.282379 3.867857 3.415653 0.000000 15 H 5.579751 6.097389 5.207792 2.407527 0.000000 16 H 5.498667 6.550149 5.544363 3.045088 1.818877 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662552 0.898672 0.477142 2 6 0 -0.704201 0.945415 -0.253637 3 6 0 1.705099 0.133854 -0.298886 4 6 0 2.324387 -0.945974 0.129670 5 6 0 -1.370804 -0.410976 -0.287882 6 6 0 -2.580660 -0.665651 0.162435 7 1 0 1.011701 1.919695 0.618511 8 1 0 0.529697 0.453362 1.456658 9 1 0 -0.541916 1.297008 -1.270229 10 1 0 -1.352065 1.659530 0.241881 11 1 0 1.941339 0.533090 -1.271138 12 1 0 3.068975 -1.444130 -0.461700 13 1 0 2.114420 -1.374644 1.092290 14 1 0 -0.783811 -1.207545 -0.707438 15 1 0 -2.995925 -1.656418 0.129967 16 1 0 -3.210654 0.088007 0.598140 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2358322 1.8791364 1.6283557 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 217.1630713089 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692531615 A.U. after 13 cycles Convg = 0.1737D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001823375 0.000980926 0.000708558 2 6 -0.001669973 -0.001994762 -0.000394433 3 6 -0.000353036 -0.000343420 -0.000687198 4 6 -0.000238419 -0.000238382 0.000005816 5 6 0.000166187 0.001718946 -0.000353208 6 6 0.000622234 -0.002243068 0.002248395 7 1 -0.000213297 -0.000852189 0.000455180 8 1 -0.000157235 0.000704188 0.000173119 9 1 0.000091694 0.000180130 0.000481541 10 1 -0.000328836 -0.000026159 0.000048584 11 1 -0.000002013 0.000027500 -0.000031497 12 1 -0.000245103 -0.000175319 0.000075173 13 1 0.000176022 0.000147475 -0.000012226 14 1 0.000482573 0.000191144 -0.000807726 15 1 -0.000537305 0.000610194 -0.000875071 16 1 0.000383132 0.001312798 -0.001035006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002248395 RMS 0.000835121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002273693 RMS 0.000575199 Search for a local minimum. Step number 21 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 DE= -3.82D-04 DEPred=-4.16D-04 R= 9.17D-01 SS= 1.41D+00 RLast= 4.37D-01 DXNew= 3.5341D+00 1.3103D+00 Trust test= 9.17D-01 RLast= 4.37D-01 DXMaxT set to 2.10D+00 Eigenvalues --- 0.00168 0.00319 0.00427 0.01755 0.02930 Eigenvalues --- 0.03217 0.03267 0.03701 0.04015 0.04662 Eigenvalues --- 0.05628 0.05801 0.06381 0.09456 0.09763 Eigenvalues --- 0.10935 0.11720 0.12896 0.14701 0.15995 Eigenvalues --- 0.16002 0.16098 0.16264 0.17540 0.20881 Eigenvalues --- 0.22037 0.26452 0.28446 0.31911 0.32501 Eigenvalues --- 0.34317 0.35434 0.35564 0.35740 0.36566 Eigenvalues --- 0.36634 0.36798 0.36890 0.37558 0.42376 Eigenvalues --- 0.62910 0.692951000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 RFO step: Lambda=-6.18559025D-05. DIIS coeffs: 0.89107 0.16745 -0.05852 Iteration 1 RMS(Cart)= 0.06807506 RMS(Int)= 0.00325893 Iteration 2 RMS(Cart)= 0.00303632 RMS(Int)= 0.00063076 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00063075 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063075 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93013 0.00056 -0.00047 0.00602 0.00556 2.93569 R2 2.84971 0.00074 -0.00010 0.00471 0.00461 2.85432 R3 2.05657 -0.00093 0.00017 -0.00227 -0.00210 2.05447 R4 2.04877 -0.00024 0.00011 -0.00106 -0.00095 2.04782 R5 2.85676 -0.00170 -0.00083 -0.00423 -0.00513 2.85163 R6 2.05573 -0.00013 -0.00026 0.00019 0.00153 2.05727 R7 2.04861 0.00006 -0.00026 0.00133 0.00107 2.04968 R8 2.48785 0.00001 -0.00008 -0.00004 -0.00012 2.48773 R9 2.03571 0.00004 0.00005 0.00004 0.00009 2.03580 R10 2.02852 -0.00002 0.00000 0.00005 0.00005 2.02857 R11 2.03045 0.00003 -0.00002 0.00002 -0.00001 2.03044 R12 2.48655 -0.00053 0.00028 0.00189 0.00239 2.48894 R13 4.03945 -0.00034 0.00202 -0.00614 -0.00489 4.03456 R14 2.03100 0.00019 -0.00030 0.00115 0.00101 2.03201 R15 3.90904 0.00060 0.00261 0.01103 0.01341 3.92245 R16 2.03101 -0.00066 0.00005 -0.00240 -0.00235 2.02866 R17 2.03067 0.00011 -0.00014 0.00138 0.00124 2.03191 A1 1.96291 -0.00227 0.00079 -0.00866 -0.00787 1.95504 A2 1.89202 0.00057 -0.00058 0.00462 0.00406 1.89608 A3 1.90729 0.00042 0.00008 -0.00386 -0.00377 1.90351 A4 1.89745 0.00092 -0.00082 0.00621 0.00539 1.90284 A5 1.91914 0.00093 0.00010 0.00418 0.00425 1.92339 A6 1.88316 -0.00051 0.00040 -0.00221 -0.00182 1.88134 A7 1.95229 -0.00127 -0.00046 -0.00174 -0.00146 1.95084 A8 1.89513 -0.00004 -0.00103 0.00302 0.00300 1.89813 A9 1.90838 0.00045 0.00046 0.00302 0.00334 1.91172 A10 1.91545 0.00025 -0.00124 0.00058 -0.00075 1.91471 A11 1.87905 -0.00027 0.00013 -0.00305 -0.00306 1.87599 A12 2.18179 0.00002 -0.00008 0.00180 0.00170 2.18349 A13 2.01318 -0.00001 0.00006 -0.00129 -0.00125 2.01193 A14 2.08819 -0.00001 0.00001 -0.00042 -0.00043 2.08776 A15 2.12657 0.00000 -0.00008 0.00025 0.00017 2.12674 A16 2.12580 -0.00003 0.00005 -0.00029 -0.00024 2.12556 A17 2.03081 0.00002 0.00003 0.00003 0.00007 2.03088 A18 2.17894 -0.00063 -0.00064 -0.00738 -0.00647 2.17247 A19 2.01863 -0.00019 -0.00169 -0.00010 -0.00286 2.01577 A20 2.30294 -0.00014 0.00486 0.04525 0.05076 2.35370 A21 1.77320 -0.00015 -0.00644 -0.04281 -0.04842 1.72478 A22 2.12157 -0.00002 0.00046 0.00800 0.00848 2.13005 A23 2.14370 -0.00105 0.00007 -0.01878 -0.01885 2.12485 A24 1.65232 0.00024 0.00155 0.01119 0.01268 1.66499 A25 2.61295 -0.00132 -0.00110 -0.02206 -0.02307 2.58988 A26 2.01780 0.00108 -0.00056 0.01109 0.01049 2.02829 D1 1.20829 -0.00002 0.00097 -0.01499 -0.01430 1.19399 D2 -0.90376 -0.00033 -0.00074 -0.01357 -0.01399 -0.91775 D3 -2.94946 -0.00023 -0.00057 -0.01332 -0.01391 -2.96337 D4 -2.97639 0.00009 0.00005 -0.00954 -0.00978 -2.98618 D5 1.19473 -0.00021 -0.00166 -0.00812 -0.00947 1.18526 D6 -0.85096 -0.00012 -0.00149 -0.00788 -0.00939 -0.86035 D7 -0.92815 0.00003 0.00025 -0.01172 -0.01177 -0.93993 D8 -3.04021 -0.00027 -0.00146 -0.01030 -0.01146 -3.05167 D9 1.19728 -0.00018 -0.00130 -0.01005 -0.01138 1.18590 D10 -2.08693 0.00028 -0.01376 0.06534 0.05158 -2.03535 D11 1.06199 0.00003 -0.01284 0.05221 0.03938 1.10137 D12 2.10089 0.00038 -0.01298 0.06083 0.04786 2.14875 D13 -1.03337 0.00013 -0.01206 0.04770 0.03566 -0.99772 D14 0.04281 -0.00008 -0.01304 0.05743 0.04438 0.08720 D15 -3.09145 -0.00033 -0.01212 0.04430 0.03218 -3.05927 D16 2.17164 -0.00054 -0.01139 -0.10823 -0.11913 2.05251 D17 -0.95826 0.00008 -0.01183 -0.10605 -0.11792 -1.07617 D18 0.05028 -0.00044 -0.01082 -0.11130 -0.12188 -0.07159 D19 -3.07961 0.00018 -0.01127 -0.10912 -0.12067 3.08291 D20 -3.12785 -0.00040 0.00106 -0.01411 -0.01305 -3.14091 D21 0.00980 -0.00033 0.00187 -0.01588 -0.01401 -0.00421 D22 0.00612 -0.00014 0.00010 -0.00046 -0.00036 0.00576 D23 -3.13941 -0.00006 0.00091 -0.00224 -0.00132 -3.14073 D24 -3.11924 -0.00106 -0.00275 -0.02083 -0.02566 3.13829 D25 0.00456 -0.00009 -0.00581 0.00188 -0.00601 -0.00145 D26 2.54053 -0.00049 -0.00265 -0.01569 -0.01626 2.52427 D27 -0.61886 0.00048 -0.00571 0.00702 0.00340 -0.61547 Item Value Threshold Converged? Maximum Force 0.002274 0.000450 NO RMS Force 0.000575 0.000300 NO Maximum Displacement 0.337628 0.001800 NO RMS Displacement 0.068783 0.001200 NO Predicted change in Energy=-1.485270D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539203 0.724594 -0.332870 2 6 0 -0.955414 0.672015 0.087509 3 6 0 0.792825 -0.028030 -1.617652 4 6 0 1.557864 -1.093168 -1.732697 5 6 0 -1.371194 -0.717484 0.504106 6 6 0 -1.793906 -1.039288 1.709295 7 1 0 0.825481 1.764543 -0.468918 8 1 0 1.146253 0.315864 0.466347 9 1 0 -1.566895 0.997546 -0.752313 10 1 0 -1.127165 1.365307 0.903779 11 1 0 0.289305 0.362222 -2.486416 12 1 0 1.702251 -1.587941 -2.674344 13 1 0 2.075438 -1.512007 -0.889391 14 1 0 -1.292715 -1.472090 -0.257912 15 1 0 -2.083144 -2.041584 1.962661 16 1 0 -1.870110 -0.309852 2.495590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553500 0.000000 3 C 1.510440 2.540467 0.000000 4 C 2.510268 3.570096 1.316450 0.000000 5 C 2.535693 1.509018 3.108084 3.704566 0.000000 6 C 3.567228 2.502362 4.333866 4.804641 1.317089 7 H 1.087179 2.162132 2.129313 3.209367 3.454362 8 H 1.083659 2.165032 2.141547 2.643972 2.721539 9 H 2.164736 1.088659 2.714570 3.885403 2.134998 10 H 2.171773 1.084643 3.461988 4.494940 2.134785 11 H 2.198072 2.875828 1.077302 2.072557 3.586955 12 H 3.490415 4.449540 2.092122 1.073474 4.506251 13 H 2.769859 3.861392 2.092283 1.074464 3.801628 14 H 2.861288 2.197788 2.878138 3.231776 1.075296 15 H 4.449485 3.485913 5.014403 5.273718 2.094635 16 H 3.856820 2.756735 4.908096 5.499364 2.093105 6 7 8 9 10 6 C 0.000000 7 H 4.412173 0.000000 8 H 3.467836 1.753935 0.000000 9 H 3.203082 2.528252 3.051391 0.000000 10 H 2.622113 2.420023 2.541870 1.752498 0.000000 11 H 4.889579 2.514813 3.074949 2.618440 3.808673 12 H 5.633864 4.107527 3.714504 4.589799 5.434172 13 H 4.684918 3.531992 2.458154 4.425294 4.663803 14 H 2.075672 3.873897 3.109646 2.533517 3.070465 15 H 1.073523 5.372084 4.269136 4.107786 3.693512 16 H 1.075241 4.511944 3.688875 3.514271 2.427342 11 12 13 14 15 11 H 0.000000 12 H 2.415547 0.000000 13 H 3.041955 1.825128 0.000000 14 H 3.291461 3.849985 3.427071 0.000000 15 H 5.585792 6.003067 5.070351 2.424880 0.000000 16 H 5.471302 6.412760 5.335787 3.044003 1.824361 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651075 0.909057 0.491181 2 6 0 -0.701823 0.961995 -0.270547 3 6 0 1.702689 0.142070 -0.275154 4 6 0 2.270653 -0.974465 0.129578 5 6 0 -1.357911 -0.395092 -0.341229 6 6 0 -2.524985 -0.687736 0.194514 7 1 0 1.000100 1.926278 0.650559 8 1 0 0.492472 0.457253 1.463310 9 1 0 -0.521667 1.331178 -1.278727 10 1 0 -1.366867 1.664624 0.219839 11 1 0 1.982552 0.568196 -1.224191 12 1 0 3.014971 -1.476966 -0.458495 13 1 0 2.017314 -1.430068 1.069108 14 1 0 -0.799988 -1.152341 -0.862340 15 1 0 -2.957337 -1.667346 0.117792 16 1 0 -3.099737 0.044212 0.733082 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9580408 1.9343274 1.6649238 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 217.6084564222 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692602305 A.U. after 11 cycles Convg = 0.4249D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000587503 -0.000149082 -0.000065128 2 6 -0.000727673 -0.000098007 -0.000761783 3 6 -0.000575723 0.000265346 0.000227907 4 6 0.000140174 0.000116436 0.000266584 5 6 -0.000490116 -0.000399631 0.000348042 6 6 0.000347667 0.000927009 -0.000537908 7 1 -0.000392555 -0.000263256 -0.000067738 8 1 -0.000001655 0.000037507 0.000013529 9 1 0.000757595 -0.000019240 0.000851025 10 1 0.000577613 -0.000107911 -0.000122978 11 1 -0.000006963 0.000046733 0.000044504 12 1 -0.000152223 -0.000041678 0.000027810 13 1 0.000022182 0.000024909 0.000008386 14 1 -0.000181920 -0.000053877 0.000229381 15 1 0.000688801 -0.000127107 -0.000237363 16 1 -0.000592706 -0.000158153 -0.000224269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000927009 RMS 0.000376982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000790562 RMS 0.000300467 Search for a local minimum. Step number 22 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 21 22 DE= -7.07D-05 DEPred=-1.49D-04 R= 4.76D-01 Trust test= 4.76D-01 RLast= 2.79D-01 DXMaxT set to 2.10D+00 Eigenvalues --- 0.00270 0.00365 0.00401 0.01723 0.02997 Eigenvalues --- 0.03210 0.03221 0.03743 0.04062 0.04674 Eigenvalues --- 0.05484 0.05853 0.06267 0.09397 0.09858 Eigenvalues --- 0.11140 0.12247 0.12861 0.14353 0.15919 Eigenvalues --- 0.16003 0.16032 0.16230 0.17678 0.20824 Eigenvalues --- 0.22074 0.24861 0.28541 0.31754 0.32639 Eigenvalues --- 0.34221 0.35348 0.35561 0.35592 0.36571 Eigenvalues --- 0.36634 0.36797 0.36892 0.37238 0.41875 Eigenvalues --- 0.62912 0.689981000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 RFO step: Lambda=-1.94874800D-05. DIIS coeffs: 0.67106 0.35191 -0.18522 0.16225 Iteration 1 RMS(Cart)= 0.04393639 RMS(Int)= 0.00177686 Iteration 2 RMS(Cart)= 0.00158335 RMS(Int)= 0.00073150 Iteration 3 RMS(Cart)= 0.00000244 RMS(Int)= 0.00073150 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073150 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93569 -0.00049 -0.00152 0.00020 -0.00131 2.93438 R2 2.85432 -0.00079 -0.00088 -0.00110 -0.00198 2.85234 R3 2.05447 -0.00035 0.00027 -0.00138 -0.00111 2.05336 R4 2.04782 -0.00001 0.00027 -0.00012 0.00015 2.04797 R5 2.85163 -0.00017 0.00316 -0.00277 0.00049 2.85212 R6 2.05727 -0.00064 -0.00074 -0.00150 -0.00407 2.05320 R7 2.04968 -0.00025 0.00008 -0.00067 -0.00059 2.04909 R8 2.48773 -0.00010 0.00009 -0.00009 0.00000 2.48773 R9 2.03580 -0.00002 -0.00007 0.00001 -0.00006 2.03575 R10 2.02857 -0.00003 -0.00002 -0.00005 -0.00007 2.02850 R11 2.03044 0.00001 0.00004 0.00005 0.00009 2.03053 R12 2.48894 -0.00071 -0.00005 -0.00206 -0.00231 2.48663 R13 4.03456 -0.00027 0.00033 0.00333 0.00451 4.03907 R14 2.03201 0.00016 0.00019 -0.00141 -0.00136 2.03066 R15 3.92245 -0.00047 -0.00359 -0.00096 -0.00435 3.91810 R16 2.02866 -0.00012 0.00034 -0.00051 -0.00018 2.02849 R17 2.03191 -0.00023 -0.00008 -0.00036 -0.00044 2.03147 A1 1.95504 -0.00078 0.00101 -0.00383 -0.00282 1.95222 A2 1.89608 -0.00003 -0.00041 -0.00196 -0.00238 1.89371 A3 1.90351 0.00030 0.00128 0.00142 0.00270 1.90621 A4 1.90284 0.00034 -0.00044 0.00059 0.00014 1.90298 A5 1.92339 0.00020 -0.00109 0.00267 0.00159 1.92497 A6 1.88134 -0.00001 -0.00039 0.00122 0.00083 1.88217 A7 1.95084 -0.00024 0.00164 -0.00031 0.00052 1.95136 A8 1.89813 -0.00008 0.00030 -0.00080 -0.00155 1.89659 A9 1.91172 -0.00023 -0.00177 -0.00173 -0.00333 1.90839 A10 1.91471 0.00028 0.00106 -0.00196 -0.00084 1.91386 A11 1.87599 0.00001 0.00008 -0.00018 -0.00003 1.87596 A12 2.18349 -0.00041 -0.00032 -0.00144 -0.00176 2.18173 A13 2.01193 0.00014 0.00017 0.00051 0.00068 2.01261 A14 2.08776 0.00027 0.00015 0.00091 0.00107 2.08882 A15 2.12674 -0.00006 0.00000 -0.00026 -0.00026 2.12648 A16 2.12556 0.00002 0.00008 -0.00002 0.00006 2.12562 A17 2.03088 0.00004 -0.00008 0.00029 0.00021 2.03109 A18 2.17247 0.00016 0.00064 -0.00059 -0.00155 2.17092 A19 2.01577 -0.00018 0.00266 -0.00129 0.00257 2.01834 A20 2.35370 -0.00008 -0.04031 -0.00210 -0.04328 2.31042 A21 1.72478 -0.00015 0.03714 0.00218 0.03831 1.76309 A22 2.13005 -0.00030 -0.00064 -0.00373 -0.00445 2.12560 A23 2.12485 0.00018 0.00166 0.00265 0.00441 2.12926 A24 1.66499 -0.00040 -0.00212 -0.00295 -0.00501 1.65998 A25 2.58988 0.00028 0.00323 0.00190 0.00501 2.59489 A26 2.02829 0.00012 -0.00102 0.00107 0.00003 2.02832 D1 1.19399 -0.00004 -0.01149 0.00038 -0.01075 1.18324 D2 -0.91775 -0.00016 -0.01101 -0.00516 -0.01656 -0.93431 D3 -2.96337 0.00001 -0.01029 -0.00350 -0.01377 -2.97713 D4 -2.98618 -0.00012 -0.01168 -0.00260 -0.01392 -3.00010 D5 1.18526 -0.00024 -0.01120 -0.00814 -0.01972 1.16554 D6 -0.86035 -0.00008 -0.01047 -0.00649 -0.01693 -0.87729 D7 -0.93993 0.00001 -0.01167 -0.00145 -0.01277 -0.95269 D8 -3.05167 -0.00011 -0.01119 -0.00699 -0.01857 -3.07024 D9 1.18590 0.00006 -0.01047 -0.00534 -0.01578 1.17012 D10 -2.03535 -0.00009 -0.02274 0.01354 -0.00921 -2.04456 D11 1.10137 -0.00013 -0.02009 0.00803 -0.01206 1.08931 D12 2.14875 0.00021 -0.02258 0.01803 -0.00455 2.14421 D13 -0.99772 0.00017 -0.01992 0.01252 -0.00740 -1.00512 D14 0.08720 -0.00010 -0.02120 0.01462 -0.00658 0.08062 D15 -3.05927 -0.00013 -0.01855 0.00911 -0.00943 -3.06870 D16 2.05251 0.00048 0.08549 0.00064 0.08566 2.13817 D17 -1.07617 -0.00018 0.08346 0.00372 0.08725 -0.98893 D18 -0.07159 0.00073 0.08591 0.00440 0.09011 0.01852 D19 3.08291 0.00007 0.08388 0.00748 0.09169 -3.10859 D20 -3.14091 -0.00015 0.00278 -0.00818 -0.00540 3.13687 D21 -0.00421 -0.00005 0.00234 -0.00514 -0.00280 -0.00702 D22 0.00576 -0.00011 0.00002 -0.00245 -0.00243 0.00332 D23 -3.14073 -0.00001 -0.00042 0.00059 0.00017 -3.14056 D24 3.13829 0.00046 0.00750 0.00133 0.01130 -3.13360 D25 -0.00145 0.00044 0.00702 0.00365 0.01315 0.01170 D26 2.52427 0.00058 0.00773 0.00392 0.00917 2.53343 D27 -0.61547 0.00057 0.00725 0.00624 0.01101 -0.60445 Item Value Threshold Converged? Maximum Force 0.000791 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.222818 0.001800 NO RMS Displacement 0.044244 0.001200 NO Predicted change in Energy=-6.049390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.550436 0.725862 -0.338794 2 6 0 -0.936276 0.668738 0.105757 3 6 0 0.782185 -0.031585 -1.623641 4 6 0 1.556242 -1.089173 -1.747681 5 6 0 -1.344180 -0.723826 0.520851 6 6 0 -1.833179 -1.033776 1.702512 7 1 0 0.826526 1.766410 -0.486149 8 1 0 1.174690 0.325422 0.451420 9 1 0 -1.559008 1.003808 -0.719125 10 1 0 -1.091119 1.355290 0.930650 11 1 0 0.252738 0.345650 -2.482646 12 1 0 1.681283 -1.592272 -2.687639 13 1 0 2.098927 -1.494407 -0.913504 14 1 0 -1.199835 -1.490410 -0.218223 15 1 0 -2.103332 -2.041218 1.956143 16 1 0 -1.988021 -0.293865 2.466843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552805 0.000000 3 C 1.509392 2.536608 0.000000 4 C 2.508178 3.569052 1.316450 0.000000 5 C 2.535775 1.509279 3.098302 3.700292 0.000000 6 C 3.597899 2.500522 4.348311 4.836845 1.315869 7 H 1.086591 2.159331 2.128061 3.205979 3.453591 8 H 1.083737 2.166455 2.141820 2.642481 2.729551 9 H 2.161402 1.086507 2.715028 3.891437 2.137385 10 H 2.168495 1.084333 3.457903 4.489696 2.134174 11 H 2.197564 2.866701 1.077270 2.073165 3.565799 12 H 3.488500 4.445992 2.091940 1.073437 4.494667 13 H 2.767257 3.864006 2.092355 1.074510 3.808694 14 H 2.826632 2.199169 2.834038 3.177450 1.074578 15 H 4.468329 3.482788 5.017937 5.293126 2.090908 16 H 3.918572 2.758169 4.947210 5.563858 2.094345 6 7 8 9 10 6 C 0.000000 7 H 4.439066 0.000000 8 H 3.529861 1.754053 0.000000 9 H 3.176672 2.515277 3.050162 0.000000 10 H 2.618026 2.419442 2.534597 1.750490 0.000000 11 H 4.875389 2.516703 3.075573 2.612586 3.804722 12 H 5.651264 4.105839 3.713204 4.595015 5.428292 13 H 4.745226 3.526268 2.455404 4.433887 4.658119 14 H 2.073370 3.845101 3.063338 2.569247 3.070788 15 H 1.073430 5.389518 4.314001 4.089686 3.689510 16 H 1.075009 4.570183 3.801076 3.466756 2.425703 11 12 13 14 15 11 H 0.000000 12 H 2.416259 0.000000 13 H 3.042439 1.825256 0.000000 14 H 3.257100 3.795949 3.371240 0.000000 15 H 5.563368 6.007460 5.117896 2.418174 0.000000 16 H 5.470596 6.458973 5.437939 3.043441 1.824103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.662876 0.918298 0.478615 2 6 0 -0.702160 0.953152 -0.260753 3 6 0 1.698753 0.135167 -0.290754 4 6 0 2.280324 -0.967253 0.132904 5 6 0 -1.351420 -0.408664 -0.303649 6 6 0 -2.547627 -0.677018 0.174457 7 1 0 1.012534 1.939258 0.605350 8 1 0 0.523762 0.490205 1.464449 9 1 0 -0.540624 1.315540 -1.272227 10 1 0 -1.361698 1.656194 0.235754 11 1 0 1.952233 0.533815 -1.258917 12 1 0 3.009279 -1.486622 -0.459672 13 1 0 2.052381 -1.394886 1.091937 14 1 0 -0.763938 -1.190082 -0.749710 15 1 0 -2.966721 -1.664168 0.128106 16 1 0 -3.161686 0.078653 0.630019 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0521250 1.9236438 1.6544853 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 217.6267755589 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692652466 A.U. after 10 cycles Convg = 0.7111D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229836 0.000027539 -0.000095394 2 6 0.000137182 -0.000414283 0.000347276 3 6 -0.000123574 -0.000103222 0.000188556 4 6 0.000001460 -0.000104530 -0.000051218 5 6 0.000155860 0.000995748 -0.000105822 6 6 -0.000408894 -0.000297928 0.000622614 7 1 -0.000058252 0.000114353 0.000044728 8 1 -0.000034586 -0.000030572 -0.000059174 9 1 -0.000245734 -0.000008974 -0.000454859 10 1 0.000015016 0.000059477 -0.000005379 11 1 0.000043766 0.000031799 0.000022919 12 1 0.000062325 0.000021568 -0.000022897 13 1 -0.000002170 0.000034305 -0.000021082 14 1 0.000049121 -0.000158561 -0.000296724 15 1 0.000000729 -0.000081880 -0.000002700 16 1 0.000177916 -0.000084840 -0.000110845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995748 RMS 0.000232649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000504179 RMS 0.000124082 Search for a local minimum. Step number 23 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 DE= -5.02D-05 DEPred=-6.05D-05 R= 8.29D-01 SS= 1.41D+00 RLast= 1.96D-01 DXNew= 3.5341D+00 5.8652D-01 Trust test= 8.29D-01 RLast= 1.96D-01 DXMaxT set to 2.10D+00 Eigenvalues --- 0.00274 0.00368 0.00421 0.01770 0.03007 Eigenvalues --- 0.03222 0.03248 0.03795 0.04075 0.04670 Eigenvalues --- 0.05624 0.05916 0.06261 0.09439 0.09877 Eigenvalues --- 0.11197 0.12221 0.12853 0.14549 0.15832 Eigenvalues --- 0.16003 0.16032 0.16233 0.17593 0.20825 Eigenvalues --- 0.22104 0.24964 0.28589 0.32127 0.32669 Eigenvalues --- 0.34354 0.35418 0.35573 0.35629 0.36589 Eigenvalues --- 0.36634 0.36797 0.36918 0.37250 0.41411 Eigenvalues --- 0.62924 0.693681000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.80175711D-06. DIIS coeffs: 0.72396 0.25281 0.03767 -0.02851 0.01407 Iteration 1 RMS(Cart)= 0.01231013 RMS(Int)= 0.00016405 Iteration 2 RMS(Cart)= 0.00013379 RMS(Int)= 0.00009299 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009299 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93438 0.00011 0.00030 0.00024 0.00055 2.93492 R2 2.85234 -0.00004 0.00048 -0.00068 -0.00020 2.85213 R3 2.05336 0.00009 0.00032 -0.00015 0.00017 2.05353 R4 2.04797 -0.00005 -0.00003 -0.00010 -0.00014 2.04783 R5 2.85212 -0.00025 0.00015 -0.00108 -0.00093 2.85120 R6 2.05320 0.00036 0.00111 0.00041 0.00128 2.05449 R7 2.04909 0.00003 0.00019 -0.00017 0.00002 2.04911 R8 2.48773 0.00008 0.00001 0.00005 0.00006 2.48779 R9 2.03575 -0.00003 0.00001 -0.00006 -0.00005 2.03570 R10 2.02850 0.00002 0.00002 0.00002 0.00004 2.02854 R11 2.03053 -0.00003 -0.00002 -0.00006 -0.00008 2.03046 R12 2.48663 0.00050 0.00058 0.00020 0.00075 2.48738 R13 4.03907 0.00002 -0.00144 -0.00065 -0.00198 4.03710 R14 2.03066 0.00017 0.00041 0.00023 0.00062 2.03128 R15 3.91810 0.00018 0.00060 -0.00022 0.00040 3.91850 R16 2.02849 0.00008 0.00008 0.00007 0.00015 2.02864 R17 2.03147 -0.00016 0.00012 -0.00049 -0.00036 2.03111 A1 1.95222 0.00002 0.00080 -0.00091 -0.00012 1.95210 A2 1.89371 -0.00009 0.00067 -0.00124 -0.00057 1.89314 A3 1.90621 0.00002 -0.00066 0.00045 -0.00022 1.90599 A4 1.90298 0.00008 -0.00001 0.00067 0.00067 1.90365 A5 1.92497 -0.00005 -0.00054 0.00031 -0.00023 1.92475 A6 1.88217 0.00003 -0.00028 0.00077 0.00049 1.88266 A7 1.95136 0.00001 0.00000 0.00018 0.00007 1.95143 A8 1.89659 -0.00003 0.00054 -0.00057 -0.00017 1.89641 A9 1.90839 -0.00007 0.00076 -0.00101 -0.00023 1.90816 A10 1.91386 0.00007 0.00044 0.00084 0.00129 1.91515 A11 1.87596 0.00005 0.00003 0.00057 0.00061 1.87657 A12 2.18173 0.00011 0.00047 -0.00018 0.00028 2.18201 A13 2.01261 -0.00007 -0.00018 -0.00004 -0.00021 2.01240 A14 2.08882 -0.00004 -0.00029 0.00023 -0.00006 2.08877 A15 2.12648 0.00003 0.00008 0.00003 0.00011 2.12658 A16 2.12562 -0.00003 -0.00002 -0.00013 -0.00015 2.12547 A17 2.03109 0.00000 -0.00007 0.00011 0.00004 2.03113 A18 2.17092 0.00035 0.00060 0.00169 0.00207 2.17299 A19 2.01834 0.00002 -0.00036 -0.00117 -0.00138 2.01696 A20 2.31042 0.00037 0.00917 0.00411 0.01317 2.32358 A21 1.76309 -0.00007 -0.00776 -0.00321 -0.01110 1.75199 A22 2.12560 0.00006 0.00106 -0.00082 0.00023 2.12583 A23 2.12926 -0.00011 -0.00098 0.00040 -0.00058 2.12869 A24 1.65998 -0.00007 0.00098 -0.00107 -0.00008 1.65990 A25 2.59489 0.00002 -0.00089 0.00063 -0.00028 2.59461 A26 2.02832 0.00005 -0.00008 0.00044 0.00035 2.02867 D1 1.18324 -0.00006 0.00250 -0.00490 -0.00235 1.18089 D2 -0.93431 -0.00002 0.00433 -0.00462 -0.00034 -0.93465 D3 -2.97713 -0.00002 0.00357 -0.00442 -0.00084 -2.97797 D4 -3.00010 -0.00001 0.00344 -0.00546 -0.00198 -3.00207 D5 1.16554 0.00003 0.00527 -0.00518 0.00004 1.16558 D6 -0.87729 0.00003 0.00451 -0.00497 -0.00046 -0.87775 D7 -0.95269 -0.00002 0.00311 -0.00499 -0.00183 -0.95452 D8 -3.07024 0.00002 0.00494 -0.00471 0.00018 -3.07006 D9 1.17012 0.00002 0.00418 -0.00451 -0.00032 1.16980 D10 -2.04456 -0.00005 0.00280 -0.00212 0.00068 -2.04388 D11 1.08931 0.00000 0.00370 -0.00082 0.00288 1.09218 D12 2.14421 0.00000 0.00146 -0.00044 0.00102 2.14523 D13 -1.00512 0.00006 0.00236 0.00086 0.00322 -1.00189 D14 0.08062 -0.00005 0.00212 -0.00196 0.00016 0.08078 D15 -3.06870 0.00001 0.00302 -0.00066 0.00236 -3.06635 D16 2.13817 -0.00011 -0.01752 -0.00508 -0.02267 2.11550 D17 -0.98893 -0.00003 -0.01800 -0.00458 -0.02257 -1.01150 D18 0.01852 -0.00007 -0.01878 -0.00450 -0.02331 -0.00479 D19 -3.10859 0.00000 -0.01926 -0.00400 -0.02321 -3.13180 D20 3.13687 0.00009 0.00160 0.00053 0.00213 3.13900 D21 -0.00702 0.00001 0.00077 -0.00011 0.00066 -0.00635 D22 0.00332 0.00003 0.00066 -0.00082 -0.00016 0.00317 D23 -3.14056 -0.00005 -0.00017 -0.00146 -0.00162 3.14100 D24 -3.13360 0.00016 -0.00222 0.00315 0.00124 -3.13236 D25 0.01170 0.00003 -0.00256 -0.00013 -0.00237 0.00933 D26 2.53343 -0.00014 -0.00172 0.00228 0.00024 2.53367 D27 -0.60445 -0.00027 -0.00206 -0.00100 -0.00337 -0.60783 Item Value Threshold Converged? Maximum Force 0.000504 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.059120 0.001800 NO RMS Displacement 0.012328 0.001200 NO Predicted change in Energy=-7.869116D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547880 0.726893 -0.337945 2 6 0 -0.940603 0.671741 0.101915 3 6 0 0.782987 -0.032790 -1.620734 4 6 0 1.555822 -1.091767 -1.740823 5 6 0 -1.351920 -0.719982 0.514671 6 6 0 -1.822742 -1.036934 1.702283 7 1 0 0.824907 1.767251 -0.485534 8 1 0 1.168921 0.326679 0.454811 9 1 0 -1.560559 1.006591 -0.726037 10 1 0 -1.097118 1.359186 0.925760 11 1 0 0.258707 0.345371 -2.482464 12 1 0 1.684806 -1.595211 -2.680085 13 1 0 2.094528 -1.496993 -0.904118 14 1 0 -1.226055 -1.481810 -0.233124 15 1 0 -2.094749 -2.044828 1.952449 16 1 0 -1.956736 -0.302749 2.475749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553093 0.000000 3 C 1.509285 2.536660 0.000000 4 C 2.508294 3.569003 1.316483 0.000000 5 C 2.535674 1.508789 3.096775 3.698708 0.000000 6 C 3.590747 2.501783 4.340572 4.824176 1.316265 7 H 1.086679 2.159227 2.128516 3.206863 3.453305 8 H 1.083663 2.166494 2.141507 2.642440 2.730151 9 H 2.162027 1.087187 2.715327 3.891623 2.136339 10 H 2.168586 1.084342 3.457893 4.489535 2.134680 11 H 2.197303 2.867731 1.077244 2.073138 3.565378 12 H 3.488608 4.446501 2.092047 1.073455 4.493796 13 H 2.767371 3.863616 2.092264 1.074471 3.807192 14 H 2.834819 2.198071 2.839255 3.188124 1.074905 15 H 4.462267 3.483716 5.009720 5.279702 2.091462 16 H 3.905143 2.759936 4.935599 5.544375 2.094209 6 7 8 9 10 6 C 0.000000 7 H 4.433964 0.000000 8 H 3.516486 1.754378 0.000000 9 H 3.184568 2.515331 3.050696 0.000000 10 H 2.621241 2.419184 2.534324 1.751438 0.000000 11 H 4.873942 2.515960 3.075130 2.613805 3.805533 12 H 5.640896 4.106291 3.713135 4.595658 5.428599 13 H 4.727577 3.527384 2.455446 4.433881 4.657555 14 H 2.073584 3.850526 3.078928 2.558710 3.070975 15 H 1.073508 5.385174 4.303313 4.095217 3.692785 16 H 1.074817 4.559785 3.774931 3.481776 2.429699 11 12 13 14 15 11 H 0.000000 12 H 2.416334 0.000000 13 H 3.042321 1.825261 0.000000 14 H 3.256170 3.804417 3.387733 0.000000 15 H 5.560599 5.995628 5.100013 2.418336 0.000000 16 H 5.469198 6.443129 5.409479 3.043365 1.824206 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660872 0.917541 0.481146 2 6 0 -0.702218 0.957203 -0.262166 3 6 0 1.697415 0.135163 -0.287883 4 6 0 2.275515 -0.970139 0.133108 5 6 0 -1.352042 -0.403479 -0.314296 6 6 0 -2.539817 -0.681925 0.179881 7 1 0 1.011265 1.937782 0.612309 8 1 0 0.518048 0.485972 1.464851 9 1 0 -0.536905 1.323199 -1.272460 10 1 0 -1.362086 1.659179 0.235429 11 1 0 1.956177 0.538258 -1.252772 12 1 0 3.006626 -1.487652 -0.458469 13 1 0 2.043312 -1.401323 1.089481 14 1 0 -0.771222 -1.177238 -0.782661 15 1 0 -2.957685 -1.669296 0.125969 16 1 0 -3.145881 0.064938 0.659583 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0128775 1.9295227 1.6587919 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 217.6564160250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692660656 A.U. after 10 cycles Convg = 0.5149D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026155 -0.000067385 -0.000034287 2 6 -0.000124298 -0.000129379 0.000047222 3 6 0.000073197 0.000018134 0.000021238 4 6 0.000025363 0.000023345 -0.000031637 5 6 -0.000046882 0.000282786 0.000025186 6 6 0.000098089 -0.000075698 0.000162753 7 1 -0.000011528 0.000014007 -0.000002404 8 1 -0.000031821 -0.000005042 -0.000004400 9 1 0.000044219 0.000013125 -0.000029246 10 1 0.000001853 0.000008430 0.000013629 11 1 -0.000026440 -0.000018709 0.000004810 12 1 -0.000005584 -0.000004969 0.000004392 13 1 -0.000019285 -0.000012261 0.000003204 14 1 0.000038244 -0.000071623 -0.000082233 15 1 -0.000016047 0.000002008 -0.000066472 16 1 -0.000025233 0.000023229 -0.000031756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282786 RMS 0.000064602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000162557 RMS 0.000036247 Search for a local minimum. Step number 24 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 DE= -8.19D-06 DEPred=-7.87D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 4.99D-02 DXNew= 3.5341D+00 1.4959D-01 Trust test= 1.04D+00 RLast= 4.99D-02 DXMaxT set to 2.10D+00 Eigenvalues --- 0.00268 0.00364 0.00402 0.01793 0.03010 Eigenvalues --- 0.03239 0.03303 0.03870 0.04129 0.04714 Eigenvalues --- 0.05613 0.05942 0.06298 0.09433 0.09635 Eigenvalues --- 0.11107 0.12203 0.12859 0.14474 0.15583 Eigenvalues --- 0.16003 0.16028 0.16212 0.17593 0.20803 Eigenvalues --- 0.22065 0.25082 0.28626 0.32218 0.32737 Eigenvalues --- 0.34470 0.35436 0.35516 0.35693 0.36594 Eigenvalues --- 0.36632 0.36796 0.36957 0.37214 0.40662 Eigenvalues --- 0.62936 0.695851000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.38392125D-07. DIIS coeffs: 1.01580 -0.04500 0.03486 -0.00549 -0.00017 Iteration 1 RMS(Cart)= 0.00231697 RMS(Int)= 0.00000593 Iteration 2 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93492 0.00004 0.00008 0.00015 0.00023 2.93515 R2 2.85213 0.00000 0.00008 -0.00014 -0.00006 2.85208 R3 2.05353 0.00001 0.00002 0.00002 0.00004 2.05357 R4 2.04783 -0.00002 -0.00001 -0.00004 -0.00005 2.04777 R5 2.85120 -0.00016 -0.00006 -0.00053 -0.00058 2.85061 R6 2.05449 0.00000 0.00015 -0.00001 0.00013 2.05461 R7 2.04911 0.00002 0.00002 0.00002 0.00005 2.04916 R8 2.48779 0.00000 0.00000 -0.00001 -0.00001 2.48779 R9 2.03570 0.00000 0.00000 0.00000 0.00000 2.03570 R10 2.02854 0.00000 0.00000 -0.00001 0.00000 2.02853 R11 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03044 R12 2.48738 0.00003 0.00009 -0.00003 0.00006 2.48744 R13 4.03710 0.00000 -0.00019 0.00006 -0.00013 4.03696 R14 2.03128 0.00008 0.00006 0.00015 0.00020 2.03148 R15 3.91850 0.00003 0.00020 -0.00012 0.00009 3.91859 R16 2.02864 -0.00001 -0.00001 0.00001 0.00001 2.02865 R17 2.03111 0.00000 0.00001 -0.00004 -0.00003 2.03108 A1 1.95210 0.00008 0.00004 0.00036 0.00040 1.95250 A2 1.89314 -0.00004 0.00008 -0.00040 -0.00032 1.89282 A3 1.90599 -0.00004 -0.00010 -0.00013 -0.00023 1.90576 A4 1.90365 -0.00002 0.00004 -0.00009 -0.00005 1.90359 A5 1.92475 -0.00001 -0.00003 0.00004 0.00002 1.92476 A6 1.88266 0.00002 -0.00003 0.00021 0.00019 1.88284 A7 1.95143 -0.00010 -0.00002 -0.00029 -0.00031 1.95112 A8 1.89641 -0.00006 0.00006 -0.00038 -0.00032 1.89609 A9 1.90816 0.00002 0.00011 -0.00012 -0.00001 1.90815 A10 1.91515 0.00002 0.00004 0.00019 0.00024 1.91539 A11 1.87657 0.00001 -0.00001 0.00022 0.00022 1.87679 A12 2.18201 0.00003 0.00007 0.00006 0.00013 2.18214 A13 2.01240 -0.00002 -0.00003 -0.00003 -0.00006 2.01234 A14 2.08877 -0.00002 -0.00003 -0.00003 -0.00007 2.08870 A15 2.12658 0.00000 0.00001 0.00001 0.00002 2.12660 A16 2.12547 0.00000 -0.00001 -0.00002 -0.00003 2.12544 A17 2.03113 0.00000 -0.00001 0.00002 0.00001 2.03114 A18 2.17299 0.00006 0.00004 0.00052 0.00055 2.17355 A19 2.01696 -0.00001 -0.00011 -0.00034 -0.00045 2.01651 A20 2.32358 0.00009 0.00177 0.00137 0.00313 2.32672 A21 1.75199 -0.00002 -0.00157 -0.00065 -0.00223 1.74977 A22 2.12583 -0.00002 0.00018 -0.00055 -0.00037 2.12546 A23 2.12869 -0.00002 -0.00024 0.00042 0.00018 2.12887 A24 1.65990 -0.00005 0.00021 -0.00065 -0.00044 1.65946 A25 2.59461 0.00001 -0.00028 0.00053 0.00025 2.59486 A26 2.02867 0.00004 0.00006 0.00013 0.00019 2.02886 D1 1.18089 0.00003 0.00020 0.00026 0.00046 1.18135 D2 -0.93465 -0.00001 0.00041 0.00021 0.00062 -0.93403 D3 -2.97797 0.00000 0.00032 0.00023 0.00055 -2.97743 D4 -3.00207 0.00003 0.00033 0.00010 0.00043 -3.00165 D5 1.16558 -0.00001 0.00053 0.00005 0.00059 1.16616 D6 -0.87775 0.00000 0.00044 0.00007 0.00051 -0.87723 D7 -0.95452 0.00001 0.00029 0.00005 0.00034 -0.95418 D8 -3.07006 -0.00002 0.00049 0.00001 0.00050 -3.06956 D9 1.16980 -0.00001 0.00040 0.00003 0.00043 1.17023 D10 -2.04388 0.00000 0.00060 -0.00081 -0.00021 -2.04409 D11 1.09218 -0.00001 0.00065 -0.00156 -0.00091 1.09127 D12 2.14523 0.00000 0.00045 -0.00047 -0.00002 2.14521 D13 -1.00189 -0.00001 0.00049 -0.00122 -0.00073 -1.00262 D14 0.08078 0.00000 0.00047 -0.00070 -0.00023 0.08055 D15 -3.06635 -0.00001 0.00052 -0.00145 -0.00093 -3.06728 D16 2.11550 -0.00004 -0.00354 -0.00160 -0.00515 2.11036 D17 -1.01150 0.00001 -0.00358 -0.00061 -0.00419 -1.01568 D18 -0.00479 -0.00002 -0.00370 -0.00139 -0.00509 -0.00988 D19 -3.13180 0.00003 -0.00373 -0.00040 -0.00413 -3.13592 D20 3.13900 -0.00001 0.00012 -0.00078 -0.00067 3.13834 D21 -0.00635 0.00001 0.00001 0.00021 0.00022 -0.00613 D22 0.00317 0.00000 0.00007 0.00000 0.00006 0.00323 D23 3.14100 0.00003 -0.00004 0.00099 0.00095 -3.14124 D24 -3.13236 -0.00004 -0.00045 -0.00027 -0.00071 -3.13307 D25 0.00933 0.00003 -0.00045 0.00162 0.00118 0.01051 D26 2.53367 -0.00003 -0.00035 -0.00030 -0.00066 2.53301 D27 -0.60783 0.00004 -0.00035 0.00158 0.00123 -0.60660 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.010488 0.001800 NO RMS Displacement 0.002318 0.001200 NO Predicted change in Energy=-5.145575D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547219 0.726656 -0.337651 2 6 0 -0.941763 0.672289 0.101044 3 6 0 0.783500 -0.032849 -1.620294 4 6 0 1.556232 -1.091950 -1.739923 5 6 0 -1.353501 -0.718994 0.513739 6 6 0 -1.820145 -1.037307 1.702670 7 1 0 0.824627 1.766993 -0.484843 8 1 0 1.167187 0.326080 0.455723 9 1 0 -1.560657 1.007058 -0.727825 10 1 0 -1.098668 1.360151 0.924498 11 1 0 0.259612 0.345182 -2.482322 12 1 0 1.685545 -1.595551 -2.679054 13 1 0 2.093890 -1.497596 -0.902757 14 1 0 -1.230754 -1.480053 -0.235509 15 1 0 -2.093061 -2.045259 1.951633 16 1 0 -1.951186 -0.304203 2.477646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553215 0.000000 3 C 1.509255 2.537077 0.000000 4 C 2.508346 3.569548 1.316480 0.000000 5 C 2.535253 1.508480 3.097042 3.699275 0.000000 6 C 3.588717 2.501896 4.339355 4.822277 1.316297 7 H 1.086703 2.159114 2.128468 3.206872 3.452758 8 H 1.083635 2.166409 2.141470 2.642542 2.729361 9 H 2.161944 1.087255 2.715323 3.891680 2.136270 10 H 2.168705 1.084367 3.458175 4.490037 2.134597 11 H 2.197238 2.867766 1.077246 2.073096 3.565247 12 H 3.488638 4.446885 2.092054 1.073453 4.494227 13 H 2.767459 3.864092 2.092239 1.074464 3.807517 14 H 2.835698 2.197580 2.840642 3.190795 1.075012 15 H 4.460427 3.483566 5.008299 5.277662 2.091283 16 H 3.902640 2.760564 4.934091 5.541698 2.094328 6 7 8 9 10 6 C 0.000000 7 H 4.432171 0.000000 8 H 3.512528 1.754493 0.000000 9 H 3.186545 2.515178 3.050516 0.000000 10 H 2.621810 2.418848 2.534393 1.751651 0.000000 11 H 4.873482 2.516091 3.075089 2.613373 3.805458 12 H 5.639238 4.106391 3.713245 4.595507 5.428959 13 H 4.724382 3.527496 2.455614 4.433915 4.658112 14 H 2.073631 3.850982 3.080590 2.556742 3.070801 15 H 1.073513 5.383547 4.300023 4.096289 3.693323 16 H 1.074803 4.557558 3.769572 3.485250 2.430870 11 12 13 14 15 11 H 0.000000 12 H 2.416285 0.000000 13 H 3.042275 1.825259 0.000000 14 H 3.255894 3.806448 3.390985 0.000000 15 H 5.559607 5.993609 5.096865 2.417978 0.000000 16 H 5.469060 6.440881 5.404993 3.043494 1.824306 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660062 0.916824 0.481883 2 6 0 -0.702512 0.957941 -0.262550 3 6 0 1.697452 0.135549 -0.287066 4 6 0 2.275290 -0.970260 0.132947 5 6 0 -1.352386 -0.402303 -0.316531 6 6 0 -2.538187 -0.683068 0.181148 7 1 0 1.010303 1.936923 0.614738 8 1 0 0.516069 0.483848 1.464767 9 1 0 -0.535840 1.324934 -1.272332 10 1 0 -1.362458 1.659711 0.235285 11 1 0 1.956655 0.539600 -1.251439 12 1 0 3.006609 -1.487190 -0.458879 13 1 0 2.042045 -1.402893 1.088404 14 1 0 -0.772589 -1.174510 -0.788951 15 1 0 -2.955713 -1.670443 0.124633 16 1 0 -3.143396 0.061926 0.664787 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0074503 1.9302528 1.6594702 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 217.6622702962 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.692661102 A.U. after 9 cycles Convg = 0.2813D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031435 0.000014320 0.000004700 2 6 -0.000061375 -0.000016720 -0.000036245 3 6 -0.000031322 -0.000027969 0.000015236 4 6 -0.000018881 -0.000005653 0.000003233 5 6 -0.000013465 0.000072540 0.000002130 6 6 -0.000041953 -0.000047512 0.000028500 7 1 0.000016223 -0.000002771 0.000004866 8 1 -0.000004394 0.000006560 0.000001539 9 1 0.000033992 0.000001542 0.000044231 10 1 0.000015779 0.000002001 -0.000006780 11 1 0.000001826 0.000005002 -0.000006774 12 1 0.000013740 0.000013175 -0.000002324 13 1 0.000008763 0.000002045 -0.000001365 14 1 -0.000001918 -0.000047459 -0.000018943 15 1 0.000048621 0.000002841 -0.000009888 16 1 0.000002930 0.000028060 -0.000022117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072540 RMS 0.000024964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000047303 RMS 0.000014961 Search for a local minimum. Step number 25 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 DE= -4.46D-07 DEPred=-5.15D-07 R= 8.66D-01 Trust test= 8.66D-01 RLast= 1.07D-02 DXMaxT set to 2.10D+00 Eigenvalues --- 0.00269 0.00345 0.00399 0.01821 0.02845 Eigenvalues --- 0.03208 0.03332 0.04076 0.04554 0.04819 Eigenvalues --- 0.05665 0.05977 0.06329 0.09433 0.09571 Eigenvalues --- 0.10948 0.12358 0.12932 0.14471 0.15040 Eigenvalues --- 0.16002 0.16024 0.16180 0.17583 0.20796 Eigenvalues --- 0.22031 0.25510 0.28283 0.32204 0.32495 Eigenvalues --- 0.34925 0.35322 0.35469 0.35682 0.36620 Eigenvalues --- 0.36633 0.36793 0.36928 0.37148 0.39695 Eigenvalues --- 0.62942 0.697951000.000001000.000001000.00000 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 --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-4.25474993D-08. DIIS coeffs: 0.93041 0.14890 -0.06269 -0.01577 -0.00085 Iteration 1 RMS(Cart)= 0.00045722 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000311 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93515 0.00001 0.00001 0.00006 0.00007 2.93522 R2 2.85208 0.00000 -0.00004 0.00001 -0.00003 2.85205 R3 2.05357 0.00000 -0.00001 0.00002 0.00001 2.05358 R4 2.04777 0.00000 -0.00001 -0.00001 -0.00001 2.04776 R5 2.85061 -0.00002 -0.00003 -0.00011 -0.00014 2.85048 R6 2.05461 -0.00003 0.00003 -0.00011 -0.00007 2.05454 R7 2.04916 -0.00001 -0.00001 0.00000 -0.00001 2.04915 R8 2.48779 -0.00001 0.00001 -0.00001 -0.00001 2.48778 R9 2.03570 0.00001 -0.00001 0.00002 0.00002 2.03572 R10 2.02853 0.00000 0.00000 -0.00001 -0.00001 2.02853 R11 2.03044 0.00000 0.00000 0.00001 0.00000 2.03045 R12 2.48744 0.00000 0.00002 0.00003 0.00005 2.48749 R13 4.03696 -0.00001 -0.00008 0.00011 0.00003 4.03699 R14 2.03148 0.00005 0.00001 0.00009 0.00010 2.03158 R15 3.91859 0.00000 -0.00004 0.00007 0.00003 3.91862 R16 2.02865 -0.00002 0.00001 -0.00005 -0.00004 2.02860 R17 2.03108 0.00000 -0.00003 0.00004 0.00000 2.03109 A1 1.95250 -0.00003 -0.00009 0.00003 -0.00006 1.95244 A2 1.89282 0.00002 -0.00006 0.00012 0.00006 1.89288 A3 1.90576 0.00000 0.00004 -0.00011 -0.00007 1.90569 A4 1.90359 0.00001 0.00006 -0.00002 0.00004 1.90363 A5 1.92476 0.00001 0.00001 0.00002 0.00003 1.92479 A6 1.88284 -0.00001 0.00004 -0.00005 -0.00001 1.88284 A7 1.95112 -0.00004 0.00003 -0.00018 -0.00014 1.95098 A8 1.89609 0.00001 -0.00001 0.00004 0.00003 1.89612 A9 1.90815 -0.00001 -0.00007 -0.00004 -0.00011 1.90804 A10 1.91539 0.00002 0.00007 0.00002 0.00009 1.91547 A11 1.87679 0.00000 0.00003 -0.00004 -0.00001 1.87677 A12 2.18214 0.00000 -0.00001 0.00005 0.00003 2.18217 A13 2.01234 0.00000 0.00000 -0.00002 -0.00002 2.01232 A14 2.08870 0.00000 0.00002 -0.00003 -0.00001 2.08868 A15 2.12660 0.00000 0.00000 -0.00002 -0.00002 2.12659 A16 2.12544 0.00000 -0.00001 0.00003 0.00002 2.12546 A17 2.03114 0.00000 0.00001 -0.00001 0.00000 2.03114 A18 2.17355 0.00002 0.00009 -0.00003 0.00007 2.17362 A19 2.01651 0.00002 -0.00004 0.00006 0.00001 2.01653 A20 2.32672 0.00002 0.00015 0.00015 0.00030 2.32702 A21 1.74977 0.00002 -0.00013 0.00010 -0.00002 1.74974 A22 2.12546 0.00000 -0.00002 -0.00001 -0.00004 2.12542 A23 2.12887 -0.00003 0.00000 -0.00019 -0.00019 2.12868 A24 1.65946 -0.00002 -0.00005 -0.00004 -0.00008 1.65938 A25 2.59486 -0.00001 0.00002 -0.00017 -0.00014 2.59472 A26 2.02886 0.00003 0.00002 0.00020 0.00023 2.02909 D1 1.18135 0.00000 -0.00041 0.00023 -0.00018 1.18117 D2 -0.93403 -0.00001 -0.00036 0.00006 -0.00030 -0.93433 D3 -2.97743 0.00000 -0.00035 0.00011 -0.00024 -2.97766 D4 -3.00165 0.00000 -0.00043 0.00030 -0.00012 -3.00177 D5 1.16616 -0.00001 -0.00037 0.00013 -0.00024 1.16592 D6 -0.87723 0.00000 -0.00036 0.00018 -0.00018 -0.87741 D7 -0.95418 0.00001 -0.00039 0.00026 -0.00013 -0.95432 D8 -3.06956 -0.00001 -0.00034 0.00008 -0.00025 -3.06981 D9 1.17023 0.00000 -0.00033 0.00014 -0.00019 1.17004 D10 -2.04409 0.00000 -0.00004 -0.00084 -0.00088 -2.04497 D11 1.09127 0.00001 0.00012 -0.00055 -0.00043 1.09084 D12 2.14521 -0.00001 0.00005 -0.00100 -0.00095 2.14425 D13 -1.00262 0.00000 0.00021 -0.00071 -0.00050 -1.00312 D14 0.08055 -0.00001 -0.00004 -0.00094 -0.00099 0.07957 D15 -3.06728 0.00000 0.00012 -0.00065 -0.00053 -3.06780 D16 2.11036 0.00000 -0.00012 -0.00045 -0.00057 2.10979 D17 -1.01568 -0.00001 -0.00015 -0.00007 -0.00022 -1.01590 D18 -0.00988 0.00001 -0.00010 -0.00030 -0.00039 -0.01028 D19 -3.13592 0.00001 -0.00013 0.00009 -0.00004 -3.13597 D20 3.13834 0.00002 0.00011 0.00053 0.00064 3.13898 D21 -0.00613 0.00000 -0.00002 0.00012 0.00010 -0.00603 D22 0.00323 0.00001 -0.00006 0.00023 0.00017 0.00340 D23 -3.14124 -0.00001 -0.00019 -0.00018 -0.00038 3.14157 D24 -3.13307 0.00003 0.00031 0.00040 0.00070 -3.13237 D25 0.01051 0.00000 -0.00006 0.00029 0.00023 0.01073 D26 2.53301 0.00004 0.00020 0.00055 0.00077 2.53378 D27 -0.60660 0.00001 -0.00017 0.00045 0.00029 -0.60631 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001291 0.001800 YES RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-7.640124D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5532 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5093 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0836 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5085 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0873 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0844 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3165 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0772 -DE/DX = 0.0 ! ! R10 R(4,12) 1.0735 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0745 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3163 -DE/DX = 0.0 ! ! R13 R(5,9) 2.1363 -DE/DX = 0.0 ! ! R14 R(5,14) 1.075 -DE/DX = 0.0 ! ! R15 R(6,14) 2.0736 -DE/DX = 0.0 ! ! R16 R(6,15) 1.0735 -DE/DX = 0.0 ! ! R17 R(6,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.8699 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.4504 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.1918 -DE/DX = 0.0 ! ! A4 A(3,1,7) 109.0677 -DE/DX = 0.0 ! ! A5 A(3,1,8) 110.2807 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.879 -DE/DX = 0.0 ! ! A7 A(1,2,5) 111.7907 -DE/DX = 0.0 ! ! A8 A(1,2,9) 108.638 -DE/DX = 0.0 ! ! A9 A(1,2,10) 109.3291 -DE/DX = 0.0 ! ! A10 A(5,2,10) 109.7435 -DE/DX = 0.0 ! ! A11 A(9,2,10) 107.5319 -DE/DX = 0.0 ! ! A12 A(1,3,4) 125.0273 -DE/DX = 0.0 ! ! A13 A(1,3,11) 115.2983 -DE/DX = 0.0 ! ! A14 A(4,3,11) 119.6735 -DE/DX = 0.0 ! ! A15 A(3,4,12) 121.8455 -DE/DX = 0.0 ! ! A16 A(3,4,13) 121.7786 -DE/DX = 0.0 ! ! A17 A(12,4,13) 116.3757 -DE/DX = 0.0 ! ! A18 A(2,5,6) 124.5352 -DE/DX = 0.0 ! ! A19 A(2,5,14) 115.5378 -DE/DX = 0.0 ! ! A20 A(6,5,9) 133.3111 -DE/DX = 0.0 ! ! A21 A(9,5,14) 100.2542 -DE/DX = 0.0 ! ! A22 A(5,6,15) 121.7798 -DE/DX = 0.0 ! ! A23 A(5,6,16) 121.975 -DE/DX = 0.0 ! ! A24 A(14,6,15) 95.0803 -DE/DX = 0.0 ! ! A25 A(14,6,16) 148.6745 -DE/DX = 0.0 ! ! A26 A(15,6,16) 116.2451 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 67.6863 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -53.5158 -DE/DX = 0.0 ! ! D3 D(3,1,2,10) -170.5939 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) -171.9816 -DE/DX = 0.0 ! ! D5 D(7,1,2,9) 66.8163 -DE/DX = 0.0 ! ! D6 D(7,1,2,10) -50.2618 -DE/DX = 0.0 ! ! D7 D(8,1,2,5) -54.6707 -DE/DX = 0.0 ! ! D8 D(8,1,2,9) -175.8728 -DE/DX = 0.0 ! ! D9 D(8,1,2,10) 67.0491 -DE/DX = 0.0 ! ! D10 D(2,1,3,4) -117.1176 -DE/DX = 0.0 ! ! D11 D(2,1,3,11) 62.5252 -DE/DX = 0.0 ! ! D12 D(7,1,3,4) 122.9112 -DE/DX = 0.0 ! ! D13 D(7,1,3,11) -57.4459 -DE/DX = 0.0 ! ! D14 D(8,1,3,4) 4.6152 -DE/DX = 0.0 ! ! D15 D(8,1,3,11) -175.742 -DE/DX = 0.0 ! ! D16 D(1,2,5,6) 120.9146 -DE/DX = 0.0 ! ! D17 D(1,2,5,14) -58.1944 -DE/DX = 0.0 ! ! D18 D(10,2,5,6) -0.5662 -DE/DX = 0.0 ! ! D19 D(10,2,5,14) -179.6752 -DE/DX = 0.0 ! ! D20 D(1,3,4,12) 179.8134 -DE/DX = 0.0 ! ! D21 D(1,3,4,13) -0.3514 -DE/DX = 0.0 ! ! D22 D(11,3,4,12) 0.1851 -DE/DX = 0.0 ! ! D23 D(11,3,4,13) 180.0203 -DE/DX = 0.0 ! ! D24 D(2,5,6,15) -179.5116 -DE/DX = 0.0 ! ! D25 D(2,5,6,16) 0.6019 -DE/DX = 0.0 ! ! D26 D(9,5,6,15) 145.1309 -DE/DX = 0.0 ! ! D27 D(9,5,6,16) -34.7556 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.547219 0.726656 -0.337651 2 6 0 -0.941763 0.672289 0.101044 3 6 0 0.783500 -0.032849 -1.620294 4 6 0 1.556232 -1.091950 -1.739923 5 6 0 -1.353501 -0.718994 0.513739 6 6 0 -1.820145 -1.037307 1.702670 7 1 0 0.824627 1.766993 -0.484843 8 1 0 1.167187 0.326080 0.455723 9 1 0 -1.560657 1.007058 -0.727825 10 1 0 -1.098668 1.360151 0.924498 11 1 0 0.259612 0.345182 -2.482322 12 1 0 1.685545 -1.595551 -2.679054 13 1 0 2.093890 -1.497596 -0.902757 14 1 0 -1.230754 -1.480053 -0.235509 15 1 0 -2.093061 -2.045259 1.951633 16 1 0 -1.951186 -0.304203 2.477646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553215 0.000000 3 C 1.509255 2.537077 0.000000 4 C 2.508346 3.569548 1.316480 0.000000 5 C 2.535253 1.508480 3.097042 3.699275 0.000000 6 C 3.588717 2.501896 4.339355 4.822277 1.316297 7 H 1.086703 2.159114 2.128468 3.206872 3.452758 8 H 1.083635 2.166409 2.141470 2.642542 2.729361 9 H 2.161944 1.087255 2.715323 3.891680 2.136270 10 H 2.168705 1.084367 3.458175 4.490037 2.134597 11 H 2.197238 2.867766 1.077246 2.073096 3.565247 12 H 3.488638 4.446885 2.092054 1.073453 4.494227 13 H 2.767459 3.864092 2.092239 1.074464 3.807517 14 H 2.835698 2.197580 2.840642 3.190795 1.075012 15 H 4.460427 3.483566 5.008299 5.277662 2.091283 16 H 3.902640 2.760564 4.934091 5.541698 2.094328 6 7 8 9 10 6 C 0.000000 7 H 4.432171 0.000000 8 H 3.512528 1.754493 0.000000 9 H 3.186545 2.515178 3.050516 0.000000 10 H 2.621810 2.418848 2.534393 1.751651 0.000000 11 H 4.873482 2.516091 3.075089 2.613373 3.805458 12 H 5.639238 4.106391 3.713245 4.595507 5.428959 13 H 4.724382 3.527496 2.455614 4.433915 4.658112 14 H 2.073631 3.850982 3.080590 2.556742 3.070801 15 H 1.073513 5.383547 4.300023 4.096289 3.693323 16 H 1.074803 4.557558 3.769572 3.485250 2.430870 11 12 13 14 15 11 H 0.000000 12 H 2.416285 0.000000 13 H 3.042275 1.825259 0.000000 14 H 3.255894 3.806448 3.390985 0.000000 15 H 5.559607 5.993609 5.096865 2.417978 0.000000 16 H 5.469060 6.440881 5.404993 3.043494 1.824306 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.660062 0.916824 0.481883 2 6 0 -0.702512 0.957941 -0.262550 3 6 0 1.697452 0.135549 -0.287066 4 6 0 2.275290 -0.970260 0.132947 5 6 0 -1.352386 -0.402303 -0.316531 6 6 0 -2.538187 -0.683068 0.181148 7 1 0 1.010303 1.936923 0.614738 8 1 0 0.516069 0.483848 1.464767 9 1 0 -0.535840 1.324934 -1.272332 10 1 0 -1.362458 1.659711 0.235285 11 1 0 1.956655 0.539600 -1.251439 12 1 0 3.006609 -1.487190 -0.458879 13 1 0 2.042045 -1.402893 1.088404 14 1 0 -0.772589 -1.174510 -0.788951 15 1 0 -2.955713 -1.670443 0.124633 16 1 0 -3.143396 0.061926 0.664787 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0074503 1.9302528 1.6594702 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16780 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74785 -0.65284 -0.63722 -0.60047 Alpha occ. eigenvalues -- -0.59744 -0.54802 -0.52249 -0.50766 -0.47395 Alpha occ. eigenvalues -- -0.46477 -0.36991 -0.35245 Alpha virt. eigenvalues -- 0.18420 0.19630 0.29151 0.30101 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33293 0.35805 0.36380 0.37591 Alpha virt. eigenvalues -- 0.38114 0.38941 0.43553 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59834 0.60599 0.86683 0.87422 0.94275 Alpha virt. eigenvalues -- 0.95008 0.96972 1.01304 1.02698 1.04079 Alpha virt. eigenvalues -- 1.08679 1.10370 1.11574 1.11996 1.14069 Alpha virt. eigenvalues -- 1.17223 1.19479 1.29577 1.31547 1.34792 Alpha virt. eigenvalues -- 1.34968 1.38375 1.40009 1.40319 1.43622 Alpha virt. eigenvalues -- 1.44688 1.53727 1.59680 1.63873 1.66027 Alpha virt. eigenvalues -- 1.73915 1.77064 2.01320 2.08148 2.33000 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455903 0.248807 0.270203 -0.078920 -0.090391 0.000546 2 C 0.248807 5.462659 -0.091478 0.000609 0.265634 -0.080346 3 C 0.270203 -0.091478 5.288888 0.541948 -0.000165 0.000198 4 C -0.078920 0.000609 0.541948 5.195686 0.000110 0.000054 5 C -0.090391 0.265634 -0.000165 0.000110 5.290652 0.544603 6 C 0.000546 -0.080346 0.000198 0.000054 0.544603 5.195684 7 H 0.386854 -0.044854 -0.048685 0.001068 0.004084 -0.000026 8 H 0.388736 -0.041338 -0.048854 0.001848 -0.000319 0.000859 9 H -0.048730 0.383751 -0.001454 0.000181 -0.048408 0.000658 10 H -0.037496 0.393964 0.003524 -0.000048 -0.050611 0.001977 11 H -0.040624 0.000043 0.397759 -0.041058 0.000154 0.000000 12 H 0.002579 -0.000071 -0.051573 0.395991 0.000002 0.000000 13 H -0.001786 0.000001 -0.054382 0.399408 0.000067 0.000004 14 H -0.001724 -0.039547 0.004260 0.001680 0.394983 -0.038955 15 H -0.000070 0.002671 0.000001 0.000000 -0.051769 0.396770 16 H 0.000013 -0.001840 -0.000001 0.000000 -0.054793 0.399789 7 8 9 10 11 12 1 C 0.386854 0.388736 -0.048730 -0.037496 -0.040624 0.002579 2 C -0.044854 -0.041338 0.383751 0.393964 0.000043 -0.000071 3 C -0.048685 -0.048854 -0.001454 0.003524 0.397759 -0.051573 4 C 0.001068 0.001848 0.000181 -0.000048 -0.041058 0.395991 5 C 0.004084 -0.000319 -0.048408 -0.050611 0.000154 0.000002 6 C -0.000026 0.000859 0.000658 0.001977 0.000000 0.000000 7 H 0.503844 -0.021918 -0.000458 -0.002194 -0.000659 -0.000063 8 H -0.021918 0.489419 0.003157 -0.000744 0.002209 0.000054 9 H -0.000458 0.003157 0.514310 -0.023281 0.001976 0.000000 10 H -0.002194 -0.000744 -0.023281 0.491659 -0.000038 0.000001 11 H -0.000659 0.002209 0.001976 -0.000038 0.460390 -0.002095 12 H -0.000063 0.000054 0.000000 0.000001 -0.002095 0.466335 13 H 0.000054 0.002248 0.000006 0.000000 0.002299 -0.021368 14 H 0.000020 0.000339 -0.000047 0.002173 0.000078 0.000035 15 H 0.000001 -0.000011 -0.000066 0.000058 0.000000 0.000000 16 H -0.000001 0.000046 0.000083 0.002395 0.000000 0.000000 13 14 15 16 1 C -0.001786 -0.001724 -0.000070 0.000013 2 C 0.000001 -0.039547 0.002671 -0.001840 3 C -0.054382 0.004260 0.000001 -0.000001 4 C 0.399408 0.001680 0.000000 0.000000 5 C 0.000067 0.394983 -0.051769 -0.054793 6 C 0.000004 -0.038955 0.396770 0.399789 7 H 0.000054 0.000020 0.000001 -0.000001 8 H 0.002248 0.000339 -0.000011 0.000046 9 H 0.000006 -0.000047 -0.000066 0.000083 10 H 0.000000 0.002173 0.000058 0.002395 11 H 0.002299 0.000078 0.000000 0.000000 12 H -0.021368 0.000035 0.000000 0.000000 13 H 0.464948 0.000050 0.000000 0.000000 14 H 0.000050 0.441854 -0.001942 0.002188 15 H 0.000000 -0.001942 0.467888 -0.021991 16 H 0.000000 0.002188 -0.021991 0.472548 Mulliken atomic charges: 1 1 C -0.453899 2 C -0.458665 3 C -0.210187 4 C -0.418558 5 C -0.203833 6 C -0.421814 7 H 0.222932 8 H 0.224269 9 H 0.218321 10 H 0.218661 11 H 0.219566 12 H 0.210173 13 H 0.208452 14 H 0.234556 15 H 0.208460 16 H 0.201567 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006698 2 C -0.021683 3 C 0.009379 4 C 0.000067 5 C 0.030722 6 C -0.011787 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0517 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1581 Y= 0.2967 Z= -0.0529 Tot= 0.3404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0479 YY= -37.4362 ZZ= -39.2216 XY= -0.8904 XZ= -2.1001 YZ= -0.1626 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1460 YY= 1.4657 ZZ= -0.3197 XY= -0.8904 XZ= -2.1001 YZ= -0.1626 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7858 YYY= -0.4757 ZZZ= -0.0870 XYY= -0.1239 XXY= -4.9207 XXZ= 1.0371 XZZ= 4.0075 YZZ= 0.8157 YYZ= 0.1301 XYZ= -1.8115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8093 YYYY= -212.9383 ZZZZ= -89.9621 XXXY= -11.1876 XXXZ= -30.2789 YYYX= 2.7845 YYYZ= 1.4259 ZZZX= -2.5769 ZZZY= -2.9689 XXYY= -148.5322 XXZZ= -145.8842 YYZZ= -50.9668 XXYZ= 1.3146 YYXZ= 0.0210 ZZXY= -3.3528 N-N= 2.176622702962D+02 E-N=-9.735411768041D+02 KE= 2.312809326873D+02 1|1|UNPC-CH-LAPTOP-25|FOpt|RHF|3-21G|C6H10|JLM07|09-Dec-2009|0||# opt hf/3-21g geom=connectivity||guache hex opt 3||0,1|C,0.5472193162,0.726 6560177,-0.3376511541|C,-0.9417630157,0.6722886043,0.1010436507|C,0.78 35000912,-0.0328494213,-1.6202944317|C,1.5562316084,-1.0919499943,-1.7 399234787|C,-1.3535012283,-0.7189935864,0.5137391369|C,-1.820145155,-1 .0373072834,1.7026704351|H,0.8246266266,1.7669934853,-0.4848430781|H,1 .1671865507,0.3260797552,0.4557234442|H,-1.5606568517,1.0070576462,-0. 7278253186|H,-1.0986677706,1.3601507101,0.9244984049|H,0.2596117632,0. 3451824752,-2.4823223023|H,1.6855445557,-1.5955510258,-2.6790537751|H, 2.0938899532,-1.4975961039,-0.9027569129|H,-1.2307535817,-1.4800526409 ,-0.235508842|H,-2.0930606969,-2.0452586332,1.951632573|H,-1.951185625 1,-0.3042033349,2.4776464387||Version=IA32W-G09RevA.02|State=1-A|HF=-2 31.6926611|RMSD=2.813e-009|RMSF=2.496e-005|Dipole=0.0218994,0.1187154, -0.057943|Quadrupole=-2.024593,1.0034646,1.0211284,-0.7486928,0.281852 6,0.4018223|PG=C01 [X(C6H10)]||@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 3 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 09 20:23:05 2009.