Entering Link 1 = C:\G09W\l1.exe PID= 2460. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 29-Nov-2012 ****************************************** %mem=250MB %chk=C:\Users\dk2710\Dropbox\Labs\Computational\2\Hexadiene\All the Gauche and A nti Bits\Gauche 2\Gauche2_Opt.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.98496 2.97029 -2.65577 H -0.38967 2.91284 -3.54537 H -1.58154 3.85526 -2.53986 C -0.98121 2.02648 -1.73891 H -1.58949 2.15346 -0.85907 C -0.2176 0.71876 -1.77645 H 0.25566 0.64795 -2.75318 H -0.92159 -0.10716 -1.72366 C 0.87203 0.53106 -0.70553 H 0.38718 0.51584 0.26796 H 1.3325 -0.44558 -0.82653 C 1.95521 1.58879 -0.65373 H 2.58324 1.61576 -1.52842 C 2.20068 2.42618 0.33105 H 1.60319 2.46206 1.22033 H 3.01136 3.12764 0.27501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0719 estimate D2E/DX2 ! ! R2 R(1,3) 1.0736 estimate D2E/DX2 ! ! R3 R(1,4) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.0771 estimate D2E/DX2 ! ! R5 R(4,6) 1.5148 estimate D2E/DX2 ! ! R6 R(6,7) 1.0877 estimate D2E/DX2 ! ! R7 R(6,8) 1.0865 estimate D2E/DX2 ! ! R8 R(6,9) 1.5393 estimate D2E/DX2 ! ! R9 R(9,10) 1.0877 estimate D2E/DX2 ! ! R10 R(9,11) 1.0865 estimate D2E/DX2 ! ! R11 R(9,12) 1.5148 estimate D2E/DX2 ! ! R12 R(12,13) 1.0771 estimate D2E/DX2 ! ! R13 R(12,14) 1.3158 estimate D2E/DX2 ! ! R14 R(14,15) 1.072 estimate D2E/DX2 ! ! R15 R(14,16) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2567 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.5638 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1727 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.8809 estimate D2E/DX2 ! ! A5 A(1,4,6) 127.1122 estimate D2E/DX2 ! ! A6 A(5,4,6) 113.9968 estimate D2E/DX2 ! ! A7 A(4,6,7) 107.3259 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.172 estimate D2E/DX2 ! ! A9 A(4,6,9) 116.415 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.0255 estimate D2E/DX2 ! ! A11 A(7,6,9) 107.9881 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4001 estimate D2E/DX2 ! ! A13 A(6,9,10) 107.9897 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.3983 estimate D2E/DX2 ! ! A15 A(6,9,12) 116.4116 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.0225 estimate D2E/DX2 ! ! A17 A(10,9,12) 107.3325 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.1722 estimate D2E/DX2 ! ! A19 A(9,12,13) 113.9927 estimate D2E/DX2 ! ! A20 A(9,12,14) 127.1121 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.8852 estimate D2E/DX2 ! ! A22 A(12,14,15) 122.5617 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.1769 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2542 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 178.921 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -2.3088 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0947 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 178.6754 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -5.7212 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -120.2175 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 115.3544 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 173.1 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 58.6037 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -65.8243 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 64.09 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 179.0514 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -56.6411 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -175.1866 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.2252 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 64.0823 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.2214 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 54.74 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 179.0475 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -65.7432 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 115.4378 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 173.1762 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -5.6429 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 58.68 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -120.1391 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -2.3371 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 178.679 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 178.8951 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0888 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984963 2.970294 -2.655774 2 1 0 -0.389670 2.912845 -3.545366 3 1 0 -1.581544 3.855262 -2.539860 4 6 0 -0.981213 2.026485 -1.738906 5 1 0 -1.589493 2.153465 -0.859074 6 6 0 -0.217596 0.718761 -1.776447 7 1 0 0.255664 0.647945 -2.753180 8 1 0 -0.921586 -0.107161 -1.723656 9 6 0 0.872033 0.531064 -0.705533 10 1 0 0.387179 0.515836 0.267957 11 1 0 1.332503 -0.445583 -0.826533 12 6 0 1.955205 1.588789 -0.653727 13 1 0 2.583237 1.615761 -1.528421 14 6 0 2.200685 2.426175 0.331050 15 1 0 1.603190 2.462062 1.220333 16 1 0 3.011364 3.127639 0.275010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071936 0.000000 3 H 1.073551 1.822019 0.000000 4 C 1.315841 2.097345 2.084790 0.000000 5 H 2.064170 3.038486 2.391907 1.077141 0.000000 6 C 2.536034 2.823595 3.504396 1.514814 2.186790 7 H 2.634758 2.484710 3.702394 2.111632 3.042833 8 H 3.216145 3.566791 4.099088 2.134533 2.510782 9 C 3.633416 3.915281 4.520518 2.595893 2.952095 10 H 4.056518 4.570621 4.786593 2.860429 2.803437 11 H 4.514974 4.651555 5.470322 3.506683 3.910776 12 C 3.815932 3.951346 4.604670 3.160972 3.595262 13 H 3.979665 3.819511 4.835676 3.594203 4.260144 14 C 4.400629 4.687578 4.958797 3.816929 3.981986 15 H 4.688394 5.185227 5.120799 3.952968 3.822615 16 H 4.958314 5.119418 5.435782 4.605330 4.837669 6 7 8 9 10 6 C 0.000000 7 H 1.087657 0.000000 8 H 1.086524 1.736670 0.000000 9 C 1.539278 2.141595 2.158929 0.000000 10 H 2.141616 3.026883 2.463233 1.087657 0.000000 11 H 2.158898 2.463200 2.449546 1.086514 1.736627 12 C 2.595865 2.860303 3.506697 1.514837 2.111738 13 H 2.951405 2.802552 3.910289 2.186763 3.042940 14 C 3.633854 4.056807 4.515328 2.535994 2.634801 15 H 3.915999 4.571176 4.652147 2.823527 2.484652 16 H 4.520769 4.786721 5.470529 3.504341 3.702419 11 12 13 14 15 11 H 0.000000 12 C 2.134547 0.000000 13 H 2.511200 1.077145 0.000000 14 C 3.215701 1.315774 2.064159 0.000000 15 H 3.566137 2.097288 3.038481 1.071966 0.000000 16 H 4.098766 2.084726 2.391952 1.073495 1.821971 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 2.188025 -1.006047 -0.228832 2 1 0 2.242682 -0.995700 -1.299325 3 1 0 2.704750 -1.806833 0.265384 4 6 0 1.513909 -0.106119 0.454639 5 1 0 1.484362 -0.183218 1.528611 6 6 0 0.763497 1.088019 -0.098152 7 1 0 0.965055 1.131200 -1.166098 8 1 0 1.181403 1.998244 0.323013 9 6 0 -0.763254 1.087982 0.097829 10 1 0 -0.964847 1.131683 1.165747 11 1 0 -1.181219 1.997979 -0.323746 12 6 0 -1.513485 -0.106488 -0.454551 13 1 0 -1.482694 -0.184683 -1.528413 14 6 0 -2.188715 -1.005365 0.229077 15 1 0 -2.244238 -0.994052 1.299544 16 1 0 -2.705117 -1.806511 -0.264771 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6234737 2.1452199 1.7417001 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3644056741 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688225780 A.U. after 11 cycles Convg = 0.3900D-08 -V/T = 2.0019 ********************************************************************** 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 -- -11.17100 -11.17077 -11.16977 -11.16951 -11.15595 Alpha occ. eigenvalues -- -11.15593 -1.09564 -1.04818 -0.98026 -0.86898 Alpha occ. eigenvalues -- -0.76072 -0.74974 -0.64707 -0.63829 -0.59730 Alpha occ. eigenvalues -- -0.59537 -0.56126 -0.52478 -0.50555 -0.46445 Alpha occ. eigenvalues -- -0.45983 -0.36366 -0.35885 Alpha virt. eigenvalues -- 0.19052 0.19149 0.28691 0.29089 0.30522 Alpha virt. eigenvalues -- 0.32206 0.33357 0.35653 0.36020 0.37338 Alpha virt. eigenvalues -- 0.38281 0.38942 0.45218 0.48991 0.54132 Alpha virt. eigenvalues -- 0.59729 0.61836 0.84039 0.89872 0.92734 Alpha virt. eigenvalues -- 0.95174 0.95610 1.01524 1.03190 1.05588 Alpha virt. eigenvalues -- 1.08152 1.09319 1.12156 1.12253 1.14570 Alpha virt. eigenvalues -- 1.20056 1.21994 1.28279 1.30139 1.34589 Alpha virt. eigenvalues -- 1.34832 1.37084 1.40041 1.40112 1.44125 Alpha virt. eigenvalues -- 1.45618 1.50125 1.57439 1.63237 1.63350 Alpha virt. eigenvalues -- 1.72458 1.77268 1.97460 2.16112 2.24610 Alpha virt. eigenvalues -- 2.50138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.184806 0.397890 0.396928 0.552317 -0.043994 -0.070545 2 H 0.397890 0.469312 -0.021851 -0.053200 0.002426 -0.001598 3 H 0.396928 -0.021851 0.466542 -0.052211 -0.002459 0.002507 4 C 0.552317 -0.053200 -0.052211 5.245180 0.397851 0.272272 5 H -0.043994 0.002426 -0.002459 0.397851 0.471791 -0.044141 6 C -0.070545 -0.001598 0.002507 0.272272 -0.044141 5.442596 7 H 0.001323 0.002464 0.000052 -0.055631 0.002739 0.387379 8 H 0.000865 0.000044 -0.000063 -0.047054 -0.000802 0.388390 9 C 0.000383 -0.000002 -0.000056 -0.074864 0.000531 0.243049 10 H 0.000050 0.000004 0.000001 -0.000867 0.001508 -0.046261 11 H -0.000038 -0.000001 0.000000 0.003343 -0.000046 -0.043669 12 C 0.000717 0.000047 0.000004 0.001391 0.000083 -0.074862 13 H 0.000017 0.000024 0.000001 0.000084 0.000011 0.000529 14 C -0.000007 0.000001 0.000004 0.000713 0.000016 0.000386 15 H 0.000001 0.000000 0.000000 0.000046 0.000024 -0.000002 16 H 0.000004 0.000000 0.000000 0.000004 0.000001 -0.000056 7 8 9 10 11 12 1 C 0.001323 0.000865 0.000383 0.000050 -0.000038 0.000717 2 H 0.002464 0.000044 -0.000002 0.000004 -0.000001 0.000047 3 H 0.000052 -0.000063 -0.000056 0.000001 0.000000 0.000004 4 C -0.055631 -0.047054 -0.074864 -0.000867 0.003343 0.001391 5 H 0.002739 -0.000802 0.000531 0.001508 -0.000046 0.000083 6 C 0.387379 0.388390 0.243049 -0.046261 -0.043669 -0.074862 7 H 0.519269 -0.025392 -0.046271 0.003572 -0.002094 -0.000868 8 H -0.025392 0.502710 -0.043665 -0.002093 -0.000853 0.003342 9 C -0.046271 -0.043665 5.442599 0.387374 0.388376 0.272290 10 H 0.003572 -0.002093 0.387374 0.519253 -0.025397 -0.055615 11 H -0.002094 -0.000853 0.388376 -0.025397 0.502726 -0.047061 12 C -0.000868 0.003342 0.272290 -0.055615 -0.047061 5.245128 13 H 0.001512 -0.000046 -0.044149 0.002739 -0.000797 0.397845 14 C 0.000050 -0.000038 -0.070542 0.001328 0.000860 0.552335 15 H 0.000004 -0.000001 -0.001600 0.002464 0.000045 -0.053208 16 H 0.000001 0.000000 0.002507 0.000052 -0.000063 -0.052214 13 14 15 16 1 C 0.000017 -0.000007 0.000001 0.000004 2 H 0.000024 0.000001 0.000000 0.000000 3 H 0.000001 0.000004 0.000000 0.000000 4 C 0.000084 0.000713 0.000046 0.000004 5 H 0.000011 0.000016 0.000024 0.000001 6 C 0.000529 0.000386 -0.000002 -0.000056 7 H 0.001512 0.000050 0.000004 0.000001 8 H -0.000046 -0.000038 -0.000001 0.000000 9 C -0.044149 -0.070542 -0.001600 0.002507 10 H 0.002739 0.001328 0.002464 0.000052 11 H -0.000797 0.000860 0.000045 -0.000063 12 C 0.397845 0.552335 -0.053208 -0.052214 13 H 0.471799 -0.043989 0.002426 -0.002459 14 C -0.043989 5.184784 0.397895 0.396936 15 H 0.002426 0.397895 0.469324 -0.021853 16 H -0.002459 0.396936 -0.021853 0.466530 Mulliken atomic charges: 1 1 C -0.420717 2 H 0.204441 3 H 0.210602 4 C -0.189373 5 H 0.214461 6 C -0.455973 7 H 0.211892 8 H 0.224654 9 C -0.455960 10 H 0.211889 11 H 0.224670 12 C -0.189354 13 H 0.214453 14 C -0.420732 15 H 0.204435 16 H 0.210610 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005674 4 C 0.025088 6 C -0.019427 9 C -0.019400 12 C 0.025099 14 C -0.005687 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 749.3729 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.3546 Z= 0.0000 Tot= 0.3546 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.4987 YY= -38.1773 ZZ= -36.5358 XY= 0.0003 XZ= -0.1599 YZ= 0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7615 YY= 0.5600 ZZ= 2.2014 XY= 0.0003 XZ= -0.1599 YZ= 0.0025 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0026 YYY= 1.3258 ZZZ= 0.0010 XYY= 0.0017 XXY= -8.7001 XXZ= 0.0128 XZZ= 0.0021 YZZ= -1.0809 YYZ= -0.0026 XYZ= 0.2654 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -726.3259 YYYY= -256.6130 ZZZZ= -92.9270 XXXY= 0.0094 XXXZ= -2.9299 YYYX= -0.0008 YYYZ= 0.0041 ZZZX= -2.4144 ZZZY= 0.0083 XXYY= -138.6548 XXZZ= -122.6445 YYZZ= -60.3713 XXYZ= -0.0013 YYXZ= 3.3551 ZZXY= -0.0014 N-N= 2.173644056741D+02 E-N=-9.729328617690D+02 KE= 2.312533285147D+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 0.001992712 -0.002053534 0.001394098 2 1 0.000567663 -0.001377691 -0.001946398 3 1 0.000358294 -0.000031012 -0.000176474 4 6 -0.001108917 -0.003327716 0.013341164 5 1 -0.000609989 0.001494413 0.000396214 6 6 0.007275115 0.005584094 -0.026802820 7 1 0.000142440 -0.001534446 -0.000659673 8 1 0.000494210 0.000427437 0.003535526 9 6 -0.005804710 0.005314144 0.027209783 10 1 -0.000542592 -0.001474815 0.000547630 11 1 -0.000319225 0.000797142 -0.003494705 12 6 0.000289878 -0.002573403 -0.013621712 13 1 0.000997531 0.001299635 -0.000281985 14 6 -0.002510848 -0.001279788 -0.001453123 15 1 -0.000905810 -0.001335046 0.001837342 16 1 -0.000315752 0.000070583 0.000175133 ------------------------------------------------------------------- Cartesian Forces: Max 0.027209783 RMS 0.006546001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014374703 RMS 0.003892600 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00246 0.00570 0.00570 0.01677 0.01678 Eigenvalues --- 0.03202 0.03203 0.03203 0.03204 0.03622 Eigenvalues --- 0.03622 0.05281 0.05281 0.09944 0.09945 Eigenvalues --- 0.13230 0.13230 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22001 0.22001 0.28583 0.30869 0.30872 Eigenvalues --- 0.35085 0.35085 0.35217 0.35219 0.36341 Eigenvalues --- 0.36342 0.36785 0.36792 0.36983 0.36986 Eigenvalues --- 0.62979 0.62996 RFO step: Lambda=-6.66728157D-03 EMin= 2.46370455D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06499432 RMS(Int)= 0.00232735 Iteration 2 RMS(Cart)= 0.00502192 RMS(Int)= 0.00097350 Iteration 3 RMS(Cart)= 0.00002461 RMS(Int)= 0.00097346 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02567 0.00200 0.00000 0.00532 0.00532 2.03099 R2 2.02872 -0.00024 0.00000 -0.00065 -0.00065 2.02807 R3 2.48658 -0.00198 0.00000 -0.00312 -0.00312 2.48346 R4 2.03550 0.00084 0.00000 0.00228 0.00228 2.03778 R5 2.86258 -0.00485 0.00000 -0.01539 -0.01539 2.84719 R6 2.05537 0.00075 0.00000 0.00211 0.00211 2.05748 R7 2.05323 -0.00047 0.00000 -0.00132 -0.00132 2.05191 R8 2.90881 0.00105 0.00000 0.00358 0.00358 2.91239 R9 2.05537 0.00075 0.00000 0.00211 0.00211 2.05748 R10 2.05321 -0.00046 0.00000 -0.00129 -0.00129 2.05193 R11 2.86263 -0.00487 0.00000 -0.01544 -0.01544 2.84718 R12 2.03551 0.00084 0.00000 0.00228 0.00228 2.03779 R13 2.48645 -0.00190 0.00000 -0.00298 -0.00298 2.48347 R14 2.02572 0.00198 0.00000 0.00527 0.00527 2.03099 R15 2.02861 -0.00020 0.00000 -0.00054 -0.00054 2.02807 A1 2.02906 0.00040 0.00000 0.00245 0.00239 2.03145 A2 2.13914 -0.00132 0.00000 -0.00782 -0.00788 2.13126 A3 2.11486 0.00093 0.00000 0.00566 0.00560 2.12047 A4 2.07486 0.00323 0.00000 0.01209 0.01206 2.08693 A5 2.21853 -0.00929 0.00000 -0.04092 -0.04094 2.17759 A6 1.98962 0.00606 0.00000 0.02906 0.02903 2.01865 A7 1.87319 0.00590 0.00000 0.05303 0.05406 1.92725 A8 1.90541 0.00445 0.00000 -0.00785 -0.01158 1.89383 A9 2.03182 -0.01437 0.00000 -0.07039 -0.07163 1.96020 A10 1.85049 -0.00109 0.00000 0.02007 0.02033 1.87082 A11 1.88475 0.00492 0.00000 0.04296 0.04430 1.92905 A12 1.90939 0.00132 0.00000 -0.02733 -0.02990 1.87950 A13 1.88478 0.00492 0.00000 0.04297 0.04431 1.92908 A14 1.90936 0.00132 0.00000 -0.02730 -0.02986 1.87950 A15 2.03177 -0.01436 0.00000 -0.07034 -0.07158 1.96019 A16 1.85044 -0.00108 0.00000 0.02013 0.02039 1.87083 A17 1.87331 0.00589 0.00000 0.05289 0.05393 1.92723 A18 1.90541 0.00444 0.00000 -0.00787 -0.01159 1.89383 A19 1.98955 0.00606 0.00000 0.02908 0.02905 2.01860 A20 2.21852 -0.00928 0.00000 -0.04090 -0.04093 2.17760 A21 2.07494 0.00322 0.00000 0.01205 0.01203 2.08696 A22 2.13911 -0.00131 0.00000 -0.00779 -0.00785 2.13126 A23 2.11494 0.00092 0.00000 0.00562 0.00556 2.12050 A24 2.02902 0.00040 0.00000 0.00247 0.00241 2.03143 D1 3.12276 0.00079 0.00000 0.01775 0.01777 3.14053 D2 -0.04030 0.00113 0.00000 0.03197 0.03194 -0.00835 D3 -0.00165 -0.00001 0.00000 -0.00306 -0.00304 -0.00469 D4 3.11847 0.00032 0.00000 0.01116 0.01113 3.12961 D5 -0.09985 0.00107 0.00000 0.01915 0.01949 -0.08036 D6 -2.09819 -0.00298 0.00000 -0.02823 -0.02784 -2.12603 D7 2.01331 0.00245 0.00000 0.06896 0.06817 2.08149 D8 3.02116 0.00137 0.00000 0.03265 0.03303 3.05419 D9 1.02283 -0.00268 0.00000 -0.01473 -0.01431 1.00852 D10 -1.14885 0.00275 0.00000 0.08246 0.08171 -1.06714 D11 1.11858 -0.00226 0.00000 -0.07115 -0.07022 1.04836 D12 3.12504 -0.00020 0.00000 -0.03843 -0.03837 3.08666 D13 -0.98857 -0.00407 0.00000 -0.12588 -0.12390 -1.11248 D14 -3.05758 -0.00045 0.00000 -0.01628 -0.01639 -3.07397 D15 -1.05113 0.00161 0.00000 0.01644 0.01545 -1.03567 D16 1.11845 -0.00225 0.00000 -0.07101 -0.07008 1.04837 D17 -1.05106 0.00161 0.00000 0.01636 0.01537 -1.03569 D18 0.95539 0.00367 0.00000 0.04908 0.04721 1.00260 D19 3.12497 -0.00020 0.00000 -0.03837 -0.03832 3.08665 D20 -1.14743 0.00275 0.00000 0.08216 0.08141 -1.06602 D21 2.01477 0.00245 0.00000 0.06875 0.06797 2.08274 D22 3.02250 0.00137 0.00000 0.03242 0.03279 3.05529 D23 -0.09849 0.00107 0.00000 0.01901 0.01935 -0.07913 D24 1.02416 -0.00268 0.00000 -0.01495 -0.01453 1.00963 D25 -2.09682 -0.00298 0.00000 -0.02836 -0.02797 -2.12479 D26 -0.04079 0.00115 0.00000 0.03241 0.03238 -0.00841 D27 3.11854 0.00031 0.00000 0.01088 0.01085 3.12939 D28 3.12231 0.00081 0.00000 0.01828 0.01831 3.14062 D29 -0.00155 -0.00002 0.00000 -0.00325 -0.00322 -0.00477 Item Value Threshold Converged? Maximum Force 0.014375 0.000450 NO RMS Force 0.003893 0.000300 NO Maximum Displacement 0.141482 0.001800 NO RMS Displacement 0.062932 0.001200 NO Predicted change in Energy=-3.509063D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.933188 2.967091 -2.600550 2 1 0 -0.355479 2.895004 -3.503961 3 1 0 -1.506675 3.864976 -2.471363 4 6 0 -0.944586 2.009695 -1.700350 5 1 0 -1.538518 2.125493 -0.807785 6 6 0 -0.181369 0.715515 -1.812828 7 1 0 0.315357 0.650150 -2.779482 8 1 0 -0.887974 -0.107172 -1.758841 9 6 0 0.835861 0.534870 -0.669229 10 1 0 0.329942 0.531964 0.294856 11 1 0 1.299755 -0.439280 -0.791153 12 6 0 1.915777 1.585227 -0.693084 13 1 0 2.527350 1.606031 -1.580995 14 6 0 2.150311 2.441088 0.276250 15 1 0 1.565893 2.457106 1.178080 16 1 0 2.942539 3.161879 0.208307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074753 0.000000 3 H 1.073207 1.825474 0.000000 4 C 1.314191 2.093760 2.086258 0.000000 5 H 2.070922 3.043204 2.407136 1.078348 0.000000 6 C 2.501066 2.764130 3.479829 1.506670 2.200001 7 H 2.638010 2.452399 3.708078 2.144842 3.082382 8 H 3.187728 3.513125 4.082699 2.118431 2.512470 9 C 3.574246 3.876239 4.452501 2.531464 2.861286 10 H 3.988574 4.526011 4.704689 2.790870 2.691895 11 H 4.456828 4.606146 5.406087 3.444007 3.825459 12 C 3.696563 3.843846 4.480258 3.062097 3.498171 13 H 3.855814 3.697290 4.708391 3.497361 4.171208 14 C 4.249779 4.557963 4.790655 3.697491 3.857745 15 H 4.558897 5.079856 4.974053 3.845522 3.700135 16 H 4.790499 4.972834 5.241229 4.481098 4.710245 6 7 8 9 10 6 C 0.000000 7 H 1.088774 0.000000 8 H 1.085826 1.750214 0.000000 9 C 1.541172 2.176553 2.138009 0.000000 10 H 2.176572 3.076644 2.471738 1.088771 0.000000 11 H 2.138013 2.471710 2.415135 1.085832 1.750219 12 C 2.531452 2.790836 3.443991 1.506664 2.144822 13 H 2.860756 2.691280 3.825066 2.199963 3.082376 14 C 3.574715 3.988987 4.457174 2.501075 2.637962 15 H 3.877061 4.526724 4.606787 2.764143 2.452312 16 H 4.452919 4.705077 5.406403 3.479847 3.708046 11 12 13 14 15 11 H 0.000000 12 C 2.118426 0.000000 13 H 2.512795 1.078351 0.000000 14 C 3.187368 1.314197 2.070952 0.000000 15 H 3.512515 2.093764 3.043226 1.074755 0.000000 16 H 4.082402 2.086284 2.407208 1.073211 1.825464 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 2.114035 -1.012815 -0.211117 2 1 0 2.191358 -0.985037 -1.282725 3 1 0 2.605109 -1.830028 0.281614 4 6 0 1.458631 -0.096803 0.465984 5 1 0 1.406276 -0.165290 1.540881 6 6 0 0.756558 1.086832 -0.147331 7 1 0 0.936630 1.121157 -1.220562 8 1 0 1.175316 1.994121 0.277508 9 6 0 -0.756234 1.086827 0.147069 10 1 0 -0.936339 1.121437 1.220283 11 1 0 -1.175054 1.993966 -0.278042 12 6 0 -1.458218 -0.097027 -0.465911 13 1 0 -1.404911 -0.166352 -1.540710 14 6 0 -2.114696 -1.012180 0.211323 15 1 0 -2.193027 -0.983475 1.282836 16 1 0 -2.605816 -1.829504 -0.281185 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5724849 2.2744687 1.8279735 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4980663468 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691225072 A.U. after 11 cycles Convg = 0.2697D-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 -0.001322821 0.001807473 -0.000911134 2 1 -0.000114088 -0.000185261 0.000287766 3 1 0.000485309 0.000643774 -0.000369304 4 6 -0.000258268 -0.000262322 -0.000150506 5 1 0.001257602 -0.000525510 -0.000534695 6 6 -0.005479285 -0.000610290 -0.002304243 7 1 0.000149501 0.001356207 0.003354403 8 1 -0.000570193 -0.001364623 -0.001252793 9 6 0.005090937 -0.002201832 0.002199771 10 1 0.000247411 0.001589004 -0.003242031 11 1 0.000175878 -0.001553431 0.001139786 12 6 0.000184961 -0.000329541 0.000131735 13 1 -0.001352870 -0.000208185 0.000511655 14 6 0.001751546 0.001308836 0.001029226 15 1 0.000059479 -0.000184203 -0.000305578 16 1 -0.000305099 0.000719906 0.000415942 ------------------------------------------------------------------- Cartesian Forces: Max 0.005479285 RMS 0.001601667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005358832 RMS 0.001188886 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.00D-03 DEPred=-3.51D-03 R= 8.55D-01 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0280D-01 Trust test= 8.55D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.00565 0.00570 0.01662 0.01668 Eigenvalues --- 0.03182 0.03202 0.03202 0.03213 0.04039 Eigenvalues --- 0.04567 0.05413 0.05415 0.09177 0.09262 Eigenvalues --- 0.12796 0.12866 0.15812 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16083 0.21007 0.21959 Eigenvalues --- 0.22000 0.22307 0.29191 0.30870 0.31224 Eigenvalues --- 0.35085 0.35191 0.35218 0.35777 0.36342 Eigenvalues --- 0.36578 0.36788 0.36800 0.36985 0.37117 Eigenvalues --- 0.62988 0.63422 RFO step: Lambda=-6.58286224D-04 EMin= 2.46430591D-03 Quartic linear search produced a step of -0.10945. Iteration 1 RMS(Cart)= 0.03619564 RMS(Int)= 0.00067259 Iteration 2 RMS(Cart)= 0.00086580 RMS(Int)= 0.00011097 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00011097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03099 -0.00029 -0.00058 0.00023 -0.00036 2.03063 R2 2.02807 0.00023 0.00007 0.00045 0.00053 2.02859 R3 2.48346 0.00232 0.00034 0.00274 0.00308 2.48654 R4 2.03778 -0.00119 -0.00025 -0.00252 -0.00277 2.03502 R5 2.84719 0.00112 0.00168 0.00054 0.00222 2.84941 R6 2.05748 -0.00299 -0.00023 -0.00721 -0.00744 2.05005 R7 2.05191 0.00134 0.00014 0.00316 0.00330 2.05522 R8 2.91239 0.00536 -0.00039 0.01727 0.01688 2.92927 R9 2.05748 -0.00299 -0.00023 -0.00720 -0.00743 2.05004 R10 2.05193 0.00134 0.00014 0.00316 0.00330 2.05522 R11 2.84718 0.00113 0.00169 0.00054 0.00223 2.84941 R12 2.03779 -0.00119 -0.00025 -0.00252 -0.00277 2.03502 R13 2.48347 0.00231 0.00033 0.00275 0.00307 2.48655 R14 2.03099 -0.00029 -0.00058 0.00022 -0.00036 2.03063 R15 2.02807 0.00023 0.00006 0.00047 0.00053 2.02860 A1 2.03145 -0.00034 -0.00026 -0.00143 -0.00170 2.02976 A2 2.13126 -0.00076 0.00086 -0.00564 -0.00478 2.12648 A3 2.12047 0.00110 -0.00061 0.00709 0.00648 2.12694 A4 2.08693 0.00004 -0.00132 0.00335 0.00200 2.08893 A5 2.17759 0.00130 0.00448 -0.00196 0.00249 2.18008 A6 2.01865 -0.00134 -0.00318 -0.00129 -0.00449 2.01416 A7 1.92725 -0.00024 -0.00592 0.00027 -0.00589 1.92136 A8 1.89383 0.00011 0.00127 0.00846 0.01010 1.90393 A9 1.96020 0.00079 0.00784 -0.00997 -0.00208 1.95811 A10 1.87082 0.00026 -0.00223 0.00596 0.00377 1.87459 A11 1.92905 -0.00153 -0.00485 -0.01008 -0.01514 1.91391 A12 1.87950 0.00065 0.00327 0.00671 0.01025 1.88975 A13 1.92908 -0.00153 -0.00485 -0.01010 -0.01516 1.91392 A14 1.87950 0.00065 0.00327 0.00671 0.01025 1.88975 A15 1.96019 0.00080 0.00783 -0.00993 -0.00205 1.95814 A16 1.87083 0.00026 -0.00223 0.00597 0.00377 1.87460 A17 1.92723 -0.00024 -0.00590 0.00026 -0.00588 1.92135 A18 1.89383 0.00010 0.00127 0.00844 0.01007 1.90390 A19 2.01860 -0.00133 -0.00318 -0.00125 -0.00445 2.01415 A20 2.17760 0.00130 0.00448 -0.00196 0.00249 2.18009 A21 2.08696 0.00004 -0.00132 0.00331 0.00196 2.08893 A22 2.13126 -0.00076 0.00086 -0.00563 -0.00478 2.12648 A23 2.12050 0.00110 -0.00061 0.00706 0.00645 2.12694 A24 2.03143 -0.00033 -0.00026 -0.00141 -0.00168 2.02975 D1 3.14053 -0.00010 -0.00195 -0.00217 -0.00413 3.13640 D2 -0.00835 0.00015 -0.00350 0.01435 0.01087 0.00252 D3 -0.00469 0.00029 0.00033 0.00392 0.00423 -0.00046 D4 3.12961 0.00054 -0.00122 0.02044 0.01924 -3.13434 D5 -0.08036 0.00075 -0.00213 0.04928 0.04711 -0.03325 D6 -2.12603 0.00050 0.00305 0.03693 0.03995 -2.08608 D7 2.08149 -0.00085 -0.00746 0.02915 0.02178 2.10327 D8 3.05419 0.00099 -0.00361 0.06524 0.06156 3.11576 D9 1.00852 0.00075 0.00157 0.05289 0.05441 1.06293 D10 -1.06714 -0.00060 -0.00894 0.04511 0.03624 -1.03091 D11 1.04836 0.00020 0.00769 -0.07339 -0.06578 0.98258 D12 3.08666 0.00005 0.00420 -0.06785 -0.06370 3.02296 D13 -1.11248 0.00107 0.01356 -0.05900 -0.04570 -1.15818 D14 -3.07397 -0.00069 0.00179 -0.08778 -0.08588 3.12333 D15 -1.03567 -0.00083 -0.00169 -0.08224 -0.08381 -1.11948 D16 1.04837 0.00019 0.00767 -0.07339 -0.06580 0.98257 D17 -1.03569 -0.00083 -0.00168 -0.08224 -0.08379 -1.11949 D18 1.00260 -0.00097 -0.00517 -0.07671 -0.08172 0.92089 D19 3.08665 0.00005 0.00419 -0.06785 -0.06371 3.02294 D20 -1.06602 -0.00061 -0.00891 0.04471 0.03587 -1.03015 D21 2.08274 -0.00085 -0.00744 0.02869 0.02134 2.10408 D22 3.05529 0.00099 -0.00359 0.06485 0.06120 3.11648 D23 -0.07913 0.00074 -0.00212 0.04883 0.04667 -0.03247 D24 1.00963 0.00075 0.00159 0.05250 0.05405 1.06368 D25 -2.12479 0.00050 0.00306 0.03648 0.03952 -2.08527 D26 -0.00841 0.00015 -0.00354 0.01435 0.01083 0.00242 D27 3.12939 0.00055 -0.00119 0.02054 0.01937 -3.13442 D28 3.14062 -0.00010 -0.00200 -0.00223 -0.00425 3.13636 D29 -0.00477 0.00029 0.00035 0.00396 0.00429 -0.00048 Item Value Threshold Converged? Maximum Force 0.005359 0.000450 NO RMS Force 0.001189 0.000300 NO Maximum Displacement 0.108098 0.001800 NO RMS Displacement 0.036248 0.001200 NO Predicted change in Energy=-3.793026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964893 2.965289 -2.606448 2 1 0 -0.392167 2.899023 -3.513247 3 1 0 -1.538743 3.862334 -2.470885 4 6 0 -0.958828 2.002376 -1.709704 5 1 0 -1.542207 2.107206 -0.810615 6 6 0 -0.173128 0.720606 -1.825196 7 1 0 0.359322 0.693840 -2.770000 8 1 0 -0.862054 -0.120889 -1.816044 9 6 0 0.829181 0.540946 -0.656468 10 1 0 0.299236 0.586188 0.289039 11 1 0 1.270527 -0.449950 -0.734975 12 6 0 1.927620 1.573541 -0.684346 13 1 0 2.526456 1.586921 -1.579276 14 6 0 2.180225 2.430515 0.281666 15 1 0 1.601791 2.450827 1.187032 16 1 0 2.972658 3.150865 0.207341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074565 0.000000 3 H 1.073485 1.824588 0.000000 4 C 1.315823 2.092331 2.091684 0.000000 5 H 2.072345 3.042003 2.415985 1.076885 0.000000 6 C 2.505164 2.764596 3.486011 1.507845 2.196910 7 H 2.634345 2.445401 3.705600 2.138694 3.074509 8 H 3.187446 3.495877 4.093017 2.128127 2.537302 9 C 3.591457 3.900437 4.464391 2.538121 2.846122 10 H 3.954996 4.503846 4.661382 2.753777 2.629382 11 H 4.490365 4.658216 5.431499 3.454566 3.802137 12 C 3.741400 3.891144 4.521722 3.093031 3.512896 13 H 3.891593 3.739013 4.743238 3.512381 4.173194 14 C 4.303365 4.608478 4.843280 3.741993 3.892828 15 H 4.609016 5.125366 5.023511 3.892166 3.740774 16 H 4.843155 5.022773 5.294508 4.522242 4.744414 6 7 8 9 10 6 C 0.000000 7 H 1.084838 0.000000 8 H 1.087574 1.750878 0.000000 9 C 1.550105 2.170521 2.154743 0.000000 10 H 2.170527 3.061522 2.505978 1.084837 0.000000 11 H 2.154745 2.505969 2.413482 1.087578 1.750883 12 C 2.538144 2.753794 3.454578 1.507845 2.138686 13 H 2.845827 2.629046 3.801930 2.196903 3.074504 14 C 3.591786 3.955299 4.490602 2.505171 2.634334 15 H 3.900964 4.504312 4.658618 2.764609 2.445387 16 H 4.464676 4.661658 5.431710 3.486020 3.705594 11 12 13 14 15 11 H 0.000000 12 C 2.128109 0.000000 13 H 2.537528 1.076885 0.000000 14 C 3.187191 1.315824 2.072349 0.000000 15 H 3.495476 2.092332 3.042005 1.074564 0.000000 16 H 4.092808 2.091689 2.415992 1.073489 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 2.141906 -1.008671 -0.202498 2 1 0 2.223187 -0.985789 -1.273740 3 1 0 2.630649 -1.825251 0.294188 4 6 0 1.475755 -0.089478 0.462872 5 1 0 1.412505 -0.148835 1.536257 6 6 0 0.757683 1.078978 -0.163771 7 1 0 0.898666 1.069557 -1.239368 8 1 0 1.187912 2.004194 0.212653 9 6 0 -0.757458 1.078965 0.163603 10 1 0 -0.898450 1.069727 1.239199 11 1 0 -1.187739 2.004090 -0.212996 12 6 0 -1.475502 -0.089620 -0.462830 13 1 0 -1.411653 -0.149552 -1.536149 14 6 0 -2.142346 -1.008245 0.202633 15 1 0 -2.224208 -0.984801 1.273818 16 1 0 -2.631095 -1.824911 -0.293913 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6275870 2.2289998 1.8033758 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9451419140 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691615138 A.U. after 10 cycles Convg = 0.4474D-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 -0.000214335 -0.000061034 0.000156092 2 1 0.000029290 0.000033622 0.000039330 3 1 -0.000099690 -0.000209743 -0.000095081 4 6 0.000857214 0.000889873 -0.000137669 5 1 0.000104522 -0.000114383 0.000040693 6 6 -0.001634507 -0.000800026 -0.000414435 7 1 0.000210581 0.000185739 0.000119627 8 1 0.000383324 0.000142544 -0.000128965 9 6 0.001360299 -0.001235425 0.000338827 10 1 -0.000152288 0.000241258 -0.000102907 11 1 -0.000334811 0.000229388 0.000142380 12 6 -0.000591433 0.001075021 0.000211593 13 1 -0.000128250 -0.000080569 -0.000046007 14 6 0.000191550 -0.000101529 -0.000165907 15 1 -0.000019154 0.000042507 -0.000035377 16 1 0.000037689 -0.000237243 0.000077807 ------------------------------------------------------------------- Cartesian Forces: Max 0.001634507 RMS 0.000477794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000559799 RMS 0.000206912 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.90D-04 DEPred=-3.79D-04 R= 1.03D+00 SS= 1.41D+00 RLast= 2.72D-01 DXNew= 8.4853D-01 8.1692D-01 Trust test= 1.03D+00 RLast= 2.72D-01 DXMaxT set to 8.17D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00281 0.00487 0.00570 0.01673 0.01746 Eigenvalues --- 0.03202 0.03202 0.03204 0.03307 0.04086 Eigenvalues --- 0.04310 0.05391 0.05409 0.09022 0.09225 Eigenvalues --- 0.12768 0.12928 0.15747 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16032 0.20579 0.21964 Eigenvalues --- 0.22000 0.22391 0.28893 0.30870 0.31144 Eigenvalues --- 0.35085 0.35113 0.35218 0.36063 0.36342 Eigenvalues --- 0.36634 0.36788 0.36904 0.36985 0.37298 Eigenvalues --- 0.62988 0.63869 RFO step: Lambda=-5.77527968D-05 EMin= 2.81467865D-03 Quartic linear search produced a step of 0.07992. Iteration 1 RMS(Cart)= 0.01756745 RMS(Int)= 0.00014936 Iteration 2 RMS(Cart)= 0.00023369 RMS(Int)= 0.00000966 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03063 -0.00002 -0.00003 0.00003 0.00000 2.03064 R2 2.02859 -0.00013 0.00004 -0.00040 -0.00036 2.02823 R3 2.48654 -0.00024 0.00025 -0.00045 -0.00020 2.48634 R4 2.03502 -0.00003 -0.00022 -0.00008 -0.00030 2.03472 R5 2.84941 0.00011 0.00018 0.00011 0.00029 2.84970 R6 2.05005 -0.00001 -0.00059 -0.00003 -0.00062 2.04943 R7 2.05522 -0.00035 0.00026 -0.00109 -0.00083 2.05439 R8 2.92927 0.00056 0.00135 0.00228 0.00363 2.93291 R9 2.05004 -0.00001 -0.00059 -0.00002 -0.00062 2.04943 R10 2.05522 -0.00036 0.00026 -0.00109 -0.00083 2.05440 R11 2.84941 0.00011 0.00018 0.00012 0.00029 2.84971 R12 2.03502 -0.00003 -0.00022 -0.00008 -0.00030 2.03472 R13 2.48655 -0.00024 0.00025 -0.00045 -0.00020 2.48634 R14 2.03063 -0.00002 -0.00003 0.00004 0.00001 2.03064 R15 2.02860 -0.00014 0.00004 -0.00041 -0.00037 2.02823 A1 2.02976 0.00001 -0.00014 0.00009 -0.00005 2.02971 A2 2.12648 0.00003 -0.00038 0.00002 -0.00037 2.12611 A3 2.12694 -0.00003 0.00052 -0.00009 0.00043 2.12737 A4 2.08893 -0.00001 0.00016 0.00046 0.00061 2.08953 A5 2.18008 0.00033 0.00020 0.00092 0.00111 2.18118 A6 2.01416 -0.00031 -0.00036 -0.00132 -0.00169 2.01247 A7 1.92136 0.00005 -0.00047 -0.00133 -0.00183 1.91953 A8 1.90393 0.00040 0.00081 0.00495 0.00576 1.90969 A9 1.95811 -0.00053 -0.00017 -0.00429 -0.00448 1.95364 A10 1.87459 -0.00003 0.00030 0.00148 0.00179 1.87638 A11 1.91391 0.00003 -0.00121 -0.00179 -0.00302 1.91089 A12 1.88975 0.00010 0.00082 0.00132 0.00214 1.89189 A13 1.91392 0.00003 -0.00121 -0.00180 -0.00303 1.91089 A14 1.88975 0.00010 0.00082 0.00132 0.00215 1.89190 A15 1.95814 -0.00053 -0.00016 -0.00430 -0.00448 1.95366 A16 1.87460 -0.00003 0.00030 0.00148 0.00178 1.87638 A17 1.92135 0.00005 -0.00047 -0.00132 -0.00182 1.91953 A18 1.90390 0.00040 0.00081 0.00497 0.00577 1.90968 A19 2.01415 -0.00031 -0.00036 -0.00131 -0.00168 2.01247 A20 2.18009 0.00033 0.00020 0.00092 0.00110 2.18119 A21 2.08893 -0.00001 0.00016 0.00046 0.00060 2.08953 A22 2.12648 0.00003 -0.00038 0.00002 -0.00037 2.12611 A23 2.12694 -0.00003 0.00052 -0.00009 0.00042 2.12736 A24 2.02975 0.00001 -0.00013 0.00009 -0.00004 2.02971 D1 3.13640 0.00004 -0.00033 0.00408 0.00375 3.14015 D2 0.00252 -0.00013 0.00087 -0.00624 -0.00537 -0.00285 D3 -0.00046 -0.00010 0.00034 -0.00084 -0.00050 -0.00096 D4 -3.13434 -0.00026 0.00154 -0.01115 -0.00962 3.13923 D5 -0.03325 0.00034 0.00377 0.02588 0.02964 -0.00361 D6 -2.08608 0.00011 0.00319 0.02192 0.02511 -2.06097 D7 2.10327 0.00005 0.00174 0.01967 0.02142 2.12469 D8 3.11576 0.00018 0.00492 0.01596 0.02087 3.13663 D9 1.06293 -0.00005 0.00435 0.01199 0.01634 1.07927 D10 -1.03091 -0.00011 0.00290 0.00975 0.01265 -1.01826 D11 0.98258 0.00011 -0.00526 0.01622 0.01096 0.99354 D12 3.02296 0.00014 -0.00509 0.01774 0.01264 3.03560 D13 -1.15818 0.00038 -0.00365 0.02214 0.01847 -1.13971 D14 3.12333 -0.00017 -0.00686 0.01030 0.00346 3.12679 D15 -1.11948 -0.00013 -0.00670 0.01183 0.00514 -1.11434 D16 0.98257 0.00011 -0.00526 0.01622 0.01097 0.99354 D17 -1.11949 -0.00013 -0.00670 0.01184 0.00515 -1.11434 D18 0.92089 -0.00010 -0.00653 0.01336 0.00683 0.92772 D19 3.02294 0.00014 -0.00509 0.01776 0.01266 3.03560 D20 -1.03015 -0.00011 0.00287 0.00942 0.01229 -1.01786 D21 2.10408 0.00005 0.00171 0.01936 0.02107 2.12515 D22 3.11648 0.00018 0.00489 0.01565 0.02054 3.13702 D23 -0.03247 0.00034 0.00373 0.02559 0.02931 -0.00315 D24 1.06368 -0.00005 0.00432 0.01168 0.01600 1.07967 D25 -2.08527 0.00011 0.00316 0.02162 0.02477 -2.06050 D26 0.00242 -0.00013 0.00087 -0.00621 -0.00535 -0.00293 D27 -3.13442 -0.00026 0.00155 -0.01116 -0.00962 3.13915 D28 3.13636 0.00004 -0.00034 0.00411 0.00378 3.14014 D29 -0.00048 -0.00010 0.00034 -0.00083 -0.00049 -0.00097 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.049870 0.001800 NO RMS Displacement 0.017481 0.001200 NO Predicted change in Energy=-3.111569D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968224 2.960993 -2.618073 2 1 0 -0.413353 2.880785 -3.534796 3 1 0 -1.539121 3.860062 -2.484986 4 6 0 -0.947934 2.009619 -1.709456 5 1 0 -1.515817 2.125848 -0.802075 6 6 0 -0.174648 0.720166 -1.825221 7 1 0 0.358894 0.691460 -2.768974 8 1 0 -0.866517 -0.118331 -1.815009 9 6 0 0.830573 0.540042 -0.656513 10 1 0 0.299055 0.583739 0.287806 11 1 0 1.275508 -0.448692 -0.735946 12 6 0 1.919125 1.583291 -0.683879 13 1 0 2.506351 1.612186 -1.585917 14 6 0 2.182063 2.424672 0.292875 15 1 0 1.616841 2.426274 1.206777 16 1 0 2.972201 3.147524 0.221263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074567 0.000000 3 H 1.073294 1.824400 0.000000 4 C 1.315716 2.092026 2.091671 0.000000 5 H 2.072480 3.041893 2.416657 1.076726 0.000000 6 C 2.505929 2.765483 3.486549 1.507999 2.195791 7 H 2.633399 2.444584 3.704476 2.137269 3.072572 8 H 3.183943 3.486792 4.090095 2.132121 2.546362 9 C 3.597831 3.912919 4.470044 2.536027 2.835756 10 H 3.962508 4.516219 4.669214 2.752666 2.619103 11 H 4.494740 4.665965 5.435682 3.454664 3.797910 12 C 3.738443 3.905339 4.515212 3.074670 3.479535 13 H 3.867467 3.732579 4.714564 3.479267 4.129902 14 C 4.322681 4.647074 4.860460 3.738781 3.868143 15 H 4.647361 5.177913 5.064086 3.905905 3.733536 16 H 4.860409 5.063705 5.308816 4.515525 4.715225 6 7 8 9 10 6 C 0.000000 7 H 1.084510 0.000000 8 H 1.087136 1.751412 0.000000 9 C 1.552028 2.169770 2.157702 0.000000 10 H 2.169768 3.059263 2.504654 1.084509 0.000000 11 H 2.157707 2.504662 2.421112 1.087139 1.751412 12 C 2.536047 2.752691 3.454674 1.508000 2.137266 13 H 2.835616 2.618956 3.797816 2.195795 3.072572 14 C 3.598022 3.962688 4.494873 2.505932 2.633397 15 H 3.913214 4.516482 4.666184 2.765491 2.444586 16 H 4.470215 4.669384 5.435804 3.486550 3.704475 11 12 13 14 15 11 H 0.000000 12 C 2.132114 0.000000 13 H 2.546496 1.076727 0.000000 14 C 3.183793 1.315716 2.072476 0.000000 15 H 3.486561 2.092027 3.041892 1.074567 0.000000 16 H 4.089962 2.091668 2.416647 1.073295 1.824402 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 2.152110 -1.002845 -0.198159 2 1 0 2.257562 -0.963336 -1.266810 3 1 0 2.637550 -1.821744 0.297537 4 6 0 1.465384 -0.097488 0.465049 5 1 0 1.380464 -0.170577 1.535930 6 6 0 0.759702 1.080257 -0.158640 7 1 0 0.904899 1.072635 -1.233359 8 1 0 1.189871 2.002854 0.222981 9 6 0 -0.759571 1.080247 0.158540 10 1 0 -0.904765 1.072732 1.233260 11 1 0 -1.189777 2.002791 -0.223175 12 6 0 -1.465241 -0.097577 -0.465019 13 1 0 -1.380013 -0.170991 -1.535854 14 6 0 -2.152358 -1.002603 0.198235 15 1 0 -2.258121 -0.962778 1.266843 16 1 0 -2.637826 -1.821532 -0.297385 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6502155 2.2237449 1.8011023 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9527173553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691646574 A.U. after 10 cycles Convg = 0.3539D-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 -0.000147719 -0.000267464 -0.000080031 2 1 0.000060723 0.000072524 0.000019024 3 1 0.000061726 0.000005936 0.000103053 4 6 -0.000374505 -0.000069483 -0.000321226 5 1 0.000101494 0.000133249 0.000165152 6 6 0.000276088 -0.000086257 0.000355069 7 1 0.000113197 -0.000098154 -0.000263380 8 1 -0.000007744 0.000300918 -0.000023555 9 6 -0.000285559 0.000016059 -0.000357244 10 1 -0.000137326 -0.000084618 0.000257046 11 1 0.000086223 0.000286391 0.000044745 12 6 0.000340681 -0.000191568 0.000311574 13 1 -0.000060590 0.000166174 -0.000153406 14 6 0.000070100 -0.000301035 0.000057251 15 1 -0.000038930 0.000086931 -0.000012488 16 1 -0.000057861 0.000030397 -0.000101584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374505 RMS 0.000184849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000360004 RMS 0.000126578 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.14D-05 DEPred=-3.11D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 8.39D-02 DXNew= 1.3739D+00 2.5160D-01 Trust test= 1.01D+00 RLast= 8.39D-02 DXMaxT set to 8.17D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00258 0.00313 0.00570 0.01674 0.01848 Eigenvalues --- 0.03202 0.03202 0.03204 0.03425 0.04120 Eigenvalues --- 0.05382 0.05417 0.05463 0.09178 0.09416 Eigenvalues --- 0.12736 0.12933 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16280 0.21962 0.22000 Eigenvalues --- 0.22253 0.23442 0.28550 0.30870 0.31042 Eigenvalues --- 0.35085 0.35090 0.35218 0.36101 0.36342 Eigenvalues --- 0.36778 0.36790 0.36913 0.36985 0.37706 Eigenvalues --- 0.62988 0.63904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.19253583D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01363 -0.01363 Iteration 1 RMS(Cart)= 0.01700718 RMS(Int)= 0.00011754 Iteration 2 RMS(Cart)= 0.00015560 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03064 0.00001 0.00000 0.00002 0.00002 2.03066 R2 2.02823 -0.00002 0.00000 -0.00013 -0.00014 2.02809 R3 2.48634 -0.00017 0.00000 -0.00024 -0.00024 2.48610 R4 2.03472 0.00010 0.00000 0.00011 0.00011 2.03482 R5 2.84970 0.00004 0.00000 0.00025 0.00026 2.84996 R6 2.04943 0.00029 -0.00001 0.00043 0.00042 2.04984 R7 2.05439 -0.00023 -0.00001 -0.00080 -0.00081 2.05358 R8 2.93291 -0.00002 0.00005 0.00151 0.00156 2.93447 R9 2.04943 0.00029 -0.00001 0.00043 0.00042 2.04984 R10 2.05440 -0.00023 -0.00001 -0.00081 -0.00082 2.05358 R11 2.84971 0.00004 0.00000 0.00025 0.00026 2.84997 R12 2.03472 0.00010 0.00000 0.00011 0.00011 2.03482 R13 2.48634 -0.00016 0.00000 -0.00024 -0.00024 2.48610 R14 2.03064 0.00001 0.00000 0.00002 0.00003 2.03066 R15 2.02823 -0.00002 0.00000 -0.00014 -0.00014 2.02809 A1 2.02971 0.00002 0.00000 0.00007 0.00007 2.02977 A2 2.12611 0.00010 -0.00001 0.00037 0.00037 2.12648 A3 2.12737 -0.00012 0.00001 -0.00044 -0.00044 2.12693 A4 2.08953 -0.00005 0.00001 -0.00002 -0.00002 2.08952 A5 2.18118 0.00002 0.00002 0.00045 0.00047 2.18165 A6 2.01247 0.00002 -0.00002 -0.00043 -0.00045 2.01201 A7 1.91953 -0.00005 -0.00002 0.00029 0.00026 1.91979 A8 1.90969 -0.00026 0.00008 -0.00085 -0.00078 1.90891 A9 1.95364 0.00036 -0.00006 0.00036 0.00030 1.95394 A10 1.87638 0.00003 0.00002 0.00017 0.00019 1.87657 A11 1.91089 -0.00004 -0.00004 -0.00012 -0.00016 1.91073 A12 1.89189 -0.00005 0.00003 0.00015 0.00018 1.89207 A13 1.91089 -0.00004 -0.00004 -0.00012 -0.00016 1.91073 A14 1.89190 -0.00005 0.00003 0.00015 0.00018 1.89207 A15 1.95366 0.00036 -0.00006 0.00036 0.00030 1.95395 A16 1.87638 0.00003 0.00002 0.00016 0.00019 1.87657 A17 1.91953 -0.00005 -0.00002 0.00029 0.00026 1.91979 A18 1.90968 -0.00026 0.00008 -0.00085 -0.00077 1.90891 A19 2.01247 0.00002 -0.00002 -0.00043 -0.00045 2.01202 A20 2.18119 0.00002 0.00002 0.00045 0.00046 2.18165 A21 2.08953 -0.00005 0.00001 -0.00002 -0.00001 2.08952 A22 2.12611 0.00010 0.00000 0.00037 0.00036 2.12648 A23 2.12736 -0.00012 0.00001 -0.00044 -0.00044 2.12692 A24 2.02971 0.00002 0.00000 0.00007 0.00007 2.02978 D1 3.14015 -0.00011 0.00005 -0.00371 -0.00366 3.13650 D2 -0.00285 -0.00004 -0.00007 -0.00129 -0.00136 -0.00421 D3 -0.00096 0.00004 -0.00001 0.00026 0.00025 -0.00071 D4 3.13923 0.00012 -0.00013 0.00268 0.00255 -3.14141 D5 -0.00361 -0.00007 0.00040 0.01821 0.01861 0.01500 D6 -2.06097 0.00008 0.00034 0.01835 0.01869 -2.04228 D7 2.12469 0.00008 0.00029 0.01850 0.01879 2.14348 D8 3.13663 0.00000 0.00028 0.02053 0.02082 -3.12574 D9 1.07927 0.00015 0.00022 0.02067 0.02090 1.10016 D10 -1.01826 0.00016 0.00017 0.02083 0.02100 -0.99726 D11 0.99354 -0.00002 0.00015 0.00751 0.00766 1.00120 D12 3.03560 -0.00004 0.00017 0.00772 0.00790 3.04350 D13 -1.13971 -0.00017 0.00025 0.00699 0.00724 -1.13246 D14 3.12679 0.00012 0.00005 0.00803 0.00808 3.13487 D15 -1.11434 0.00011 0.00007 0.00825 0.00832 -1.10603 D16 0.99354 -0.00002 0.00015 0.00751 0.00766 1.00120 D17 -1.11434 0.00011 0.00007 0.00825 0.00832 -1.10602 D18 0.92772 0.00010 0.00009 0.00846 0.00855 0.93627 D19 3.03560 -0.00004 0.00017 0.00773 0.00790 3.04350 D20 -1.01786 0.00016 0.00017 0.02059 0.02075 -0.99711 D21 2.12515 0.00008 0.00029 0.01821 0.01850 2.14366 D22 3.13702 0.00000 0.00028 0.02030 0.02058 -3.12559 D23 -0.00315 -0.00007 0.00040 0.01793 0.01833 0.01517 D24 1.07967 0.00015 0.00022 0.02043 0.02065 1.10032 D25 -2.06050 0.00008 0.00034 0.01806 0.01840 -2.04210 D26 -0.00293 -0.00004 -0.00007 -0.00124 -0.00132 -0.00425 D27 3.13915 0.00012 -0.00013 0.00273 0.00260 -3.14144 D28 3.14014 -0.00011 0.00005 -0.00371 -0.00366 3.13648 D29 -0.00097 0.00004 -0.00001 0.00026 0.00026 -0.00071 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.045336 0.001800 NO RMS Displacement 0.016977 0.001200 NO Predicted change in Energy=-1.047213D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978233 2.955240 -2.632788 2 1 0 -0.437344 2.864484 -3.556869 3 1 0 -1.544376 3.857244 -2.499848 4 6 0 -0.944233 2.014755 -1.713491 5 1 0 -1.495718 2.143292 -0.797629 6 6 0 -0.174214 0.722876 -1.825711 7 1 0 0.359559 0.689986 -2.769450 8 1 0 -0.868635 -0.112921 -1.813333 9 6 0 0.830904 0.542659 -0.655831 10 1 0 0.298047 0.582362 0.288165 11 1 0 1.278986 -0.444010 -0.737306 12 6 0 1.916958 1.588799 -0.679384 13 1 0 2.491878 1.634378 -1.588697 14 6 0 2.189950 2.415415 0.307000 15 1 0 1.635177 2.402749 1.227211 16 1 0 2.976291 3.142331 0.235837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074580 0.000000 3 H 1.073221 1.824387 0.000000 4 C 1.315589 2.092132 2.091242 0.000000 5 H 2.072404 3.041986 2.416102 1.076783 0.000000 6 C 2.506245 2.766338 3.486555 1.508135 2.195656 7 H 2.634339 2.446124 3.705291 2.137741 3.072821 8 H 3.177597 3.477192 4.085356 2.131358 2.552524 9 C 3.605812 3.926238 4.475358 2.537090 2.827596 10 H 3.973840 4.531354 4.678931 2.757107 2.614009 11 H 4.499198 4.673527 5.438632 3.455599 3.794305 12 C 3.750344 3.930652 4.521147 3.072008 3.459451 13 H 3.857002 3.737272 4.697092 3.459352 4.097036 14 C 4.355588 4.694019 4.889014 3.750469 3.857254 15 H 4.694118 5.234115 5.110389 3.930855 3.737619 16 H 4.888995 5.110256 5.332120 4.521263 4.697339 6 7 8 9 10 6 C 0.000000 7 H 1.084730 0.000000 8 H 1.086706 1.751365 0.000000 9 C 1.552856 2.170543 2.158246 0.000000 10 H 2.170541 3.060127 2.502171 1.084730 0.000000 11 H 2.158250 2.502179 2.424816 1.086707 1.751362 12 C 2.537102 2.757124 3.455606 1.508137 2.137741 13 H 2.827553 2.613969 3.794279 2.195660 3.072823 14 C 3.605887 3.973913 4.499248 2.506245 2.634338 15 H 3.926347 4.531452 4.673604 2.766340 2.446126 16 H 4.475424 4.678999 5.438677 3.486553 3.705289 11 12 13 14 15 11 H 0.000000 12 C 2.131355 0.000000 13 H 2.552580 1.076782 0.000000 14 C 3.177537 1.315588 2.072401 0.000000 15 H 3.477101 2.092133 3.041984 1.074580 0.000000 16 H 4.085301 2.091238 2.416092 1.073220 1.824388 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 2.169055 -0.995079 -0.194370 2 1 0 2.293419 -0.942926 -1.260455 3 1 0 2.649006 -1.817521 0.300644 4 6 0 1.463477 -0.102790 0.466503 5 1 0 1.357285 -0.190629 1.534430 6 6 0 0.760694 1.077669 -0.155660 7 1 0 0.910030 1.074209 -1.230055 8 1 0 1.190139 1.997848 0.231351 9 6 0 -0.760643 1.077663 0.155620 10 1 0 -0.909976 1.074245 1.230017 11 1 0 -1.190107 1.997820 -0.231423 12 6 0 -1.463425 -0.102825 -0.466491 13 1 0 -1.357122 -0.190794 -1.534396 14 6 0 -2.169148 -0.994987 0.194399 15 1 0 -2.293619 -0.942718 1.260465 16 1 0 -2.649109 -1.817440 -0.300585 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6933742 2.2050579 1.7921935 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8262942848 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691660120 A.U. after 10 cycles Convg = 0.3714D-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 0.000115471 -0.000033356 -0.000063282 2 1 -0.000024200 0.000010222 -0.000022171 3 1 -0.000077433 -0.000000415 0.000013231 4 6 -0.000080066 -0.000106308 0.000043251 5 1 -0.000020762 0.000074690 0.000041020 6 6 0.000713489 0.000080943 0.000552462 7 1 -0.000003398 -0.000082623 -0.000149681 8 1 -0.000101165 -0.000029500 0.000017164 9 6 -0.000660481 0.000307085 -0.000537230 10 1 -0.000019726 -0.000091418 0.000143222 11 1 0.000089580 -0.000053763 -0.000021026 12 6 0.000048903 -0.000120708 -0.000051932 13 1 0.000040359 0.000068318 -0.000035601 14 6 -0.000121887 -0.000005376 0.000061424 15 1 0.000026358 0.000001360 0.000022799 16 1 0.000074959 -0.000019153 -0.000013648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713489 RMS 0.000195128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000673306 RMS 0.000103901 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.35D-05 DEPred=-1.05D-05 R= 1.29D+00 SS= 1.41D+00 RLast= 7.27D-02 DXNew= 1.3739D+00 2.1799D-01 Trust test= 1.29D+00 RLast= 7.27D-02 DXMaxT set to 8.17D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00153 0.00313 0.00570 0.01674 0.01903 Eigenvalues --- 0.03202 0.03203 0.03208 0.03792 0.04119 Eigenvalues --- 0.05281 0.05400 0.05416 0.09180 0.09320 Eigenvalues --- 0.12738 0.13056 0.15860 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16192 0.21963 0.22000 Eigenvalues --- 0.22024 0.23456 0.30726 0.30870 0.33016 Eigenvalues --- 0.35085 0.35218 0.35747 0.36342 0.36520 Eigenvalues --- 0.36632 0.36788 0.36985 0.37136 0.37465 Eigenvalues --- 0.62988 0.64016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.73768855D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40645 -0.35673 -0.04972 Iteration 1 RMS(Cart)= 0.01753298 RMS(Int)= 0.00011447 Iteration 2 RMS(Cart)= 0.00016113 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03066 0.00001 0.00001 -0.00001 0.00000 2.03067 R2 2.02809 0.00004 -0.00007 0.00014 0.00007 2.02816 R3 2.48610 0.00003 -0.00011 0.00015 0.00005 2.48615 R4 2.03482 0.00005 0.00003 0.00009 0.00012 2.03494 R5 2.84996 0.00000 0.00012 0.00010 0.00022 2.85018 R6 2.04984 0.00013 0.00014 0.00022 0.00035 2.05020 R7 2.05358 0.00009 -0.00037 0.00040 0.00003 2.05360 R8 2.93447 -0.00067 0.00082 -0.00248 -0.00166 2.93281 R9 2.04984 0.00013 0.00014 0.00022 0.00035 2.05020 R10 2.05358 0.00009 -0.00037 0.00040 0.00003 2.05360 R11 2.84997 0.00000 0.00012 0.00010 0.00022 2.85018 R12 2.03482 0.00005 0.00003 0.00009 0.00012 2.03494 R13 2.48610 0.00003 -0.00011 0.00016 0.00005 2.48615 R14 2.03066 0.00001 0.00001 -0.00001 0.00001 2.03067 R15 2.02809 0.00004 -0.00008 0.00015 0.00007 2.02816 A1 2.02977 0.00001 0.00002 0.00001 0.00003 2.02980 A2 2.12648 0.00006 0.00013 0.00031 0.00044 2.12692 A3 2.12693 -0.00006 -0.00016 -0.00030 -0.00046 2.12646 A4 2.08952 -0.00003 0.00002 -0.00024 -0.00022 2.08930 A5 2.18165 -0.00007 0.00025 -0.00014 0.00010 2.18176 A6 2.01201 0.00009 -0.00027 0.00038 0.00011 2.01213 A7 1.91979 -0.00005 0.00001 0.00012 0.00013 1.91992 A8 1.90891 -0.00009 -0.00003 -0.00071 -0.00074 1.90818 A9 1.95394 0.00018 -0.00010 0.00107 0.00097 1.95491 A10 1.87657 0.00000 0.00017 -0.00056 -0.00039 1.87618 A11 1.91073 0.00003 -0.00022 0.00063 0.00042 1.91114 A12 1.89207 -0.00008 0.00018 -0.00063 -0.00045 1.89162 A13 1.91073 0.00003 -0.00022 0.00064 0.00042 1.91114 A14 1.89207 -0.00008 0.00018 -0.00063 -0.00045 1.89162 A15 1.95395 0.00018 -0.00010 0.00106 0.00096 1.95491 A16 1.87657 0.00000 0.00017 -0.00055 -0.00039 1.87618 A17 1.91979 -0.00005 0.00002 0.00012 0.00013 1.91992 A18 1.90891 -0.00009 -0.00003 -0.00071 -0.00073 1.90818 A19 2.01202 0.00009 -0.00027 0.00038 0.00011 2.01213 A20 2.18165 -0.00007 0.00024 -0.00014 0.00010 2.18175 A21 2.08952 -0.00003 0.00002 -0.00024 -0.00021 2.08930 A22 2.12648 0.00006 0.00013 0.00031 0.00044 2.12691 A23 2.12692 -0.00006 -0.00016 -0.00030 -0.00046 2.12646 A24 2.02978 0.00001 0.00003 0.00000 0.00003 2.02980 D1 3.13650 0.00003 -0.00130 0.00199 0.00069 3.13719 D2 -0.00421 0.00001 -0.00082 -0.00013 -0.00095 -0.00516 D3 -0.00071 -0.00004 0.00008 -0.00116 -0.00108 -0.00179 D4 -3.14141 -0.00006 0.00056 -0.00328 -0.00272 3.13905 D5 0.01500 -0.00003 0.00904 0.00759 0.01662 0.03163 D6 -2.04228 0.00005 0.00884 0.00862 0.01746 -2.02482 D7 2.14348 0.00009 0.00870 0.00920 0.01790 2.16138 D8 -3.12574 -0.00005 0.00950 0.00555 0.01505 -3.11069 D9 1.10016 0.00003 0.00931 0.00658 0.01589 1.11605 D10 -0.99726 0.00007 0.00916 0.00716 0.01633 -0.98093 D11 1.00120 0.00001 0.00366 0.00767 0.01133 1.01253 D12 3.04350 -0.00002 0.00384 0.00700 0.01084 3.05434 D13 -1.13246 -0.00007 0.00386 0.00637 0.01023 -1.12224 D14 3.13487 0.00009 0.00346 0.00898 0.01244 -3.13588 D15 -1.10603 0.00006 0.00364 0.00831 0.01195 -1.09408 D16 1.00120 0.00001 0.00366 0.00768 0.01134 1.01253 D17 -1.10602 0.00006 0.00364 0.00831 0.01195 -1.09407 D18 0.93627 0.00004 0.00382 0.00764 0.01146 0.94773 D19 3.04350 -0.00002 0.00384 0.00700 0.01084 3.05434 D20 -0.99711 0.00007 0.00905 0.00708 0.01613 -0.98098 D21 2.14366 0.00009 0.00857 0.00911 0.01768 2.16133 D22 -3.12559 -0.00005 0.00938 0.00547 0.01485 -3.11074 D23 0.01517 -0.00003 0.00891 0.00749 0.01640 0.03157 D24 1.10032 0.00003 0.00919 0.00649 0.01568 1.11601 D25 -2.04210 0.00005 0.00871 0.00852 0.01723 -2.02487 D26 -0.00425 0.00001 -0.00080 -0.00010 -0.00091 -0.00515 D27 -3.14144 -0.00006 0.00058 -0.00327 -0.00269 3.13906 D28 3.13648 0.00003 -0.00130 0.00201 0.00071 3.13719 D29 -0.00071 -0.00004 0.00008 -0.00115 -0.00108 -0.00179 Item Value Threshold Converged? Maximum Force 0.000673 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.046808 0.001800 NO RMS Displacement 0.017495 0.001200 NO Predicted change in Energy=-5.160274D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987020 2.949784 -2.647447 2 1 0 -0.461035 2.846830 -3.578827 3 1 0 -1.551374 3.853376 -2.517414 4 6 0 -0.939662 2.021118 -1.716762 5 1 0 -1.477114 2.162106 -0.794341 6 6 0 -0.173989 0.726169 -1.824801 7 1 0 0.357804 0.687177 -2.769641 8 1 0 -0.871753 -0.106780 -1.807980 9 6 0 0.831597 0.545897 -0.656499 10 1 0 0.299020 0.579103 0.288121 11 1 0 1.283665 -0.438601 -0.742277 12 6 0 1.914264 1.595797 -0.675566 13 1 0 2.479146 1.657447 -1.590279 14 6 0 2.196755 2.406772 0.321107 15 1 0 1.652922 2.377980 1.247468 16 1 0 2.981770 3.135466 0.253009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074583 0.000000 3 H 1.073258 1.824437 0.000000 4 C 1.315613 2.092408 2.091030 0.000000 5 H 2.072349 3.042142 2.415551 1.076844 0.000000 6 C 2.506438 2.766985 3.486593 1.508251 2.195882 7 H 2.634933 2.447321 3.705859 2.138076 3.073133 8 H 3.171841 3.468198 4.080198 2.130934 2.557688 9 C 3.612466 3.937663 4.481179 2.537280 2.821574 10 H 3.986425 4.546818 4.692105 2.762842 2.613862 11 H 4.501870 4.678039 5.441472 3.455867 3.793190 12 C 3.760192 3.954245 4.527661 3.067553 3.440386 13 H 3.847342 3.743476 4.682603 3.440422 4.066963 14 C 4.386752 4.739935 4.919180 3.760153 3.847259 15 H 4.739897 5.289779 5.159326 3.954175 3.743356 16 H 4.919188 5.159378 5.360973 4.527626 4.682523 6 7 8 9 10 6 C 0.000000 7 H 1.084918 0.000000 8 H 1.086720 1.751277 0.000000 9 C 1.551976 2.170209 2.157150 0.000000 10 H 2.170208 3.060236 2.496955 1.084918 0.000000 11 H 2.157151 2.496958 2.427273 1.086720 1.751275 12 C 2.537281 2.762844 3.455868 1.508251 2.138076 13 H 2.821596 2.613888 3.793207 2.195884 3.073135 14 C 3.612447 3.986411 4.501855 2.506436 2.634930 15 H 3.937629 4.546791 4.678010 2.766983 2.447316 16 H 4.481163 4.692092 5.441459 3.486591 3.705856 11 12 13 14 15 11 H 0.000000 12 C 2.130934 0.000000 13 H 2.557675 1.076844 0.000000 14 C 3.171855 1.315613 2.072348 0.000000 15 H 3.468222 2.092408 3.042141 1.074583 0.000000 16 H 4.080210 2.091029 2.415549 1.073257 1.824437 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 2.185028 -0.987260 -0.191344 2 1 0 2.328640 -0.920717 -1.254206 3 1 0 2.663380 -1.811413 0.302452 4 6 0 1.460645 -0.108929 0.467931 5 1 0 1.336363 -0.211265 1.532672 6 6 0 0.761049 1.075003 -0.151498 7 1 0 0.916572 1.077932 -1.225207 8 1 0 1.189029 1.992636 0.243144 9 6 0 -0.761060 1.075003 0.151510 10 1 0 -0.916582 1.077916 1.225220 11 1 0 -1.189038 1.992644 -0.243115 12 6 0 -1.460662 -0.108916 -0.467937 13 1 0 -1.336420 -0.211213 -1.532686 14 6 0 -2.185001 -0.987285 0.191335 15 1 0 -2.328573 -0.920783 1.254206 16 1 0 -2.663354 -1.811430 -0.302471 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7381619 2.1879934 1.7842461 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7293237565 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691666035 A.U. after 10 cycles Convg = 0.2277D-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 0.000004857 -0.000025613 -0.000062273 2 1 0.000021588 0.000007684 0.000004401 3 1 -0.000006932 0.000016599 0.000006139 4 6 -0.000058566 -0.000092161 0.000092164 5 1 -0.000000136 0.000041028 -0.000009016 6 6 0.000549419 0.000093584 0.000326095 7 1 -0.000065260 -0.000020623 -0.000049164 8 1 -0.000105818 -0.000077630 -0.000009480 9 6 -0.000501492 0.000259580 -0.000312499 10 1 0.000057046 -0.000040540 0.000046668 11 1 0.000081437 -0.000103556 0.000002480 12 6 0.000032454 -0.000097165 -0.000099213 13 1 0.000010802 0.000038582 0.000011805 14 6 -0.000012380 -0.000028013 0.000060348 15 1 -0.000018561 0.000013396 -0.000003642 16 1 0.000011541 0.000014848 -0.000004813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549419 RMS 0.000139759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000451367 RMS 0.000066918 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.91D-06 DEPred=-5.16D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 6.67D-02 DXNew= 1.3739D+00 2.0009D-01 Trust test= 1.15D+00 RLast= 6.67D-02 DXMaxT set to 8.17D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00147 0.00324 0.00570 0.01674 0.01901 Eigenvalues --- 0.03202 0.03202 0.03222 0.03778 0.04112 Eigenvalues --- 0.05051 0.05392 0.05415 0.09190 0.09285 Eigenvalues --- 0.12744 0.13030 0.15852 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16106 0.21732 0.21963 Eigenvalues --- 0.22000 0.22804 0.30197 0.30870 0.31851 Eigenvalues --- 0.35085 0.35208 0.35218 0.36298 0.36342 Eigenvalues --- 0.36751 0.36789 0.36984 0.37010 0.38784 Eigenvalues --- 0.62988 0.64836 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-6.23910986D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.30793 -0.42606 0.02991 0.08821 Iteration 1 RMS(Cart)= 0.00303284 RMS(Int)= 0.00000373 Iteration 2 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03067 0.00001 0.00000 0.00001 0.00001 2.03068 R2 2.02816 0.00002 0.00007 -0.00002 0.00005 2.02822 R3 2.48615 0.00003 0.00006 0.00001 0.00007 2.48622 R4 2.03494 0.00000 0.00005 -0.00006 -0.00001 2.03493 R5 2.85018 -0.00002 0.00001 -0.00004 -0.00003 2.85015 R6 2.05020 0.00001 0.00011 -0.00007 0.00005 2.05024 R7 2.05360 0.00013 0.00018 0.00024 0.00042 2.05402 R8 2.93281 -0.00045 -0.00102 -0.00090 -0.00191 2.93090 R9 2.05020 0.00001 0.00011 -0.00007 0.00004 2.05024 R10 2.05360 0.00013 0.00018 0.00024 0.00042 2.05402 R11 2.85018 -0.00002 0.00001 -0.00004 -0.00003 2.85015 R12 2.03494 0.00000 0.00005 -0.00006 -0.00001 2.03493 R13 2.48615 0.00004 0.00006 0.00001 0.00007 2.48622 R14 2.03067 0.00001 0.00000 0.00001 0.00001 2.03068 R15 2.02816 0.00002 0.00007 -0.00002 0.00005 2.02822 A1 2.02980 0.00000 0.00001 0.00001 0.00002 2.02982 A2 2.12692 0.00000 0.00012 -0.00010 0.00003 2.12694 A3 2.12646 0.00000 -0.00013 0.00008 -0.00005 2.12642 A4 2.08930 0.00001 -0.00012 0.00006 -0.00006 2.08924 A5 2.18176 -0.00010 -0.00012 -0.00029 -0.00041 2.18135 A6 2.01213 0.00009 0.00024 0.00023 0.00047 2.01260 A7 1.91992 -0.00004 0.00017 -0.00046 -0.00029 1.91964 A8 1.90818 -0.00003 -0.00064 0.00012 -0.00053 1.90765 A9 1.95491 0.00004 0.00066 -0.00018 0.00048 1.95539 A10 1.87618 -0.00002 -0.00030 -0.00018 -0.00048 1.87570 A11 1.91114 0.00005 0.00041 0.00033 0.00075 1.91189 A12 1.89162 0.00000 -0.00035 0.00038 0.00003 1.89165 A13 1.91114 0.00005 0.00042 0.00033 0.00075 1.91189 A14 1.89162 -0.00001 -0.00035 0.00038 0.00003 1.89165 A15 1.95491 0.00004 0.00066 -0.00018 0.00048 1.95538 A16 1.87618 -0.00002 -0.00030 -0.00018 -0.00048 1.87570 A17 1.91992 -0.00004 0.00017 -0.00046 -0.00029 1.91964 A18 1.90818 -0.00003 -0.00064 0.00012 -0.00052 1.90765 A19 2.01213 0.00009 0.00024 0.00023 0.00047 2.01260 A20 2.18175 -0.00010 -0.00012 -0.00029 -0.00041 2.18135 A21 2.08930 0.00001 -0.00012 0.00005 -0.00006 2.08924 A22 2.12691 0.00000 0.00012 -0.00010 0.00003 2.12694 A23 2.12646 0.00000 -0.00013 0.00008 -0.00005 2.12642 A24 2.02980 0.00000 0.00000 0.00001 0.00002 2.02982 D1 3.13719 -0.00002 0.00031 -0.00139 -0.00108 3.13611 D2 -0.00516 -0.00002 0.00034 -0.00123 -0.00089 -0.00605 D3 -0.00179 0.00000 -0.00032 0.00027 -0.00004 -0.00183 D4 3.13905 0.00001 -0.00029 0.00043 0.00014 3.13919 D5 0.03163 -0.00005 0.00031 0.00041 0.00072 0.03235 D6 -2.02482 0.00002 0.00096 0.00084 0.00179 -2.02303 D7 2.16138 0.00002 0.00140 0.00040 0.00180 2.16318 D8 -3.11069 -0.00004 0.00033 0.00057 0.00090 -3.10979 D9 1.11605 0.00002 0.00098 0.00099 0.00197 1.11802 D10 -0.98093 0.00002 0.00143 0.00055 0.00198 -0.97895 D11 1.01253 0.00000 0.00162 0.00196 0.00358 1.01612 D12 3.05434 0.00000 0.00129 0.00214 0.00343 3.05777 D13 -1.12224 -0.00002 0.00066 0.00243 0.00310 -1.11914 D14 -3.13588 0.00001 0.00257 0.00149 0.00406 -3.13182 D15 -1.09408 0.00002 0.00224 0.00168 0.00392 -1.09016 D16 1.01253 0.00000 0.00162 0.00196 0.00358 1.01612 D17 -1.09407 0.00002 0.00224 0.00167 0.00392 -1.09016 D18 0.94773 0.00002 0.00191 0.00186 0.00377 0.95150 D19 3.05434 0.00000 0.00129 0.00214 0.00343 3.05777 D20 -0.98098 0.00002 0.00143 0.00055 0.00198 -0.97900 D21 2.16133 0.00002 0.00140 0.00040 0.00180 2.16313 D22 -3.11074 -0.00004 0.00033 0.00057 0.00090 -3.10984 D23 0.03157 -0.00005 0.00030 0.00042 0.00072 0.03230 D24 1.11601 0.00002 0.00098 0.00099 0.00197 1.11797 D25 -2.02487 0.00002 0.00095 0.00084 0.00179 -2.02308 D26 -0.00515 -0.00002 0.00035 -0.00123 -0.00089 -0.00604 D27 3.13906 0.00001 -0.00029 0.00043 0.00014 3.13920 D28 3.13719 -0.00002 0.00032 -0.00139 -0.00107 3.13612 D29 -0.00179 0.00000 -0.00032 0.00027 -0.00004 -0.00183 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 0.009083 0.001800 NO RMS Displacement 0.003033 0.001200 NO Predicted change in Energy=-8.069909D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987358 2.948671 -2.649516 2 1 0 -0.463011 2.843351 -3.581560 3 1 0 -1.550515 3.853156 -2.520268 4 6 0 -0.938651 2.022214 -1.716651 5 1 0 -1.473686 2.166079 -0.793278 6 6 0 -0.174218 0.726486 -1.823880 7 1 0 0.355639 0.685699 -2.769759 8 1 0 -0.873265 -0.105636 -1.805314 9 6 0 0.831911 0.546209 -0.657394 10 1 0 0.300715 0.577096 0.288109 11 1 0 1.285453 -0.437705 -0.744868 12 6 0 1.913578 1.597128 -0.675585 13 1 0 2.476900 1.662254 -1.591010 14 6 0 2.196765 2.405460 0.323083 15 1 0 1.653883 2.373906 1.249917 16 1 0 2.980856 3.135271 0.255846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074587 0.000000 3 H 1.073286 1.824476 0.000000 4 C 1.315649 2.092459 2.091058 0.000000 5 H 2.072337 3.042150 2.415496 1.076836 0.000000 6 C 2.506188 2.766578 3.486433 1.508233 2.196175 7 H 2.634225 2.446359 3.705193 2.137872 3.073180 8 H 3.170881 3.466971 4.079444 2.130701 2.558400 9 C 3.612494 3.937567 4.481311 2.536830 2.821032 10 H 3.989128 4.549014 4.695381 2.764680 2.615868 11 H 4.501210 4.676460 5.441162 3.455749 3.794059 12 C 3.760120 3.955495 4.526860 3.065897 3.436730 13 H 3.844006 3.741705 4.677996 3.436764 4.061692 14 C 4.389767 4.744722 4.921644 3.760083 3.843927 15 H 4.744690 5.295733 5.164363 3.955432 3.741594 16 H 4.921652 5.164408 5.362414 4.526828 4.677920 6 7 8 9 10 6 C 0.000000 7 H 1.084942 0.000000 8 H 1.086940 1.751163 0.000000 9 C 1.550963 2.169880 2.156443 0.000000 10 H 2.169880 3.060289 2.495351 1.084942 0.000000 11 H 2.156443 2.495350 2.427937 1.086940 1.751163 12 C 2.536828 2.764678 3.455748 1.508233 2.137872 13 H 2.821049 2.615885 3.794070 2.196175 3.073180 14 C 3.612473 3.989109 4.501196 2.506187 2.634225 15 H 3.937535 4.548987 4.676435 2.766578 2.446357 16 H 4.481294 4.695365 5.441149 3.486433 3.705192 11 12 13 14 15 11 H 0.000000 12 C 2.130702 0.000000 13 H 2.558384 1.076836 0.000000 14 C 3.170898 1.315649 2.072338 0.000000 15 H 3.466997 2.092459 3.042150 1.074587 0.000000 16 H 4.079458 2.091059 2.415497 1.073286 1.824476 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 2.186549 -0.985966 -0.191255 2 1 0 2.332309 -0.916836 -1.253664 3 1 0 2.664204 -1.811133 0.301582 4 6 0 1.459590 -0.110085 0.468514 5 1 0 1.332440 -0.215628 1.532595 6 6 0 0.760815 1.074754 -0.150065 7 1 0 0.919029 1.079759 -1.223397 8 1 0 1.188554 1.991675 0.247092 9 6 0 -0.760829 1.074755 0.150077 10 1 0 -0.919042 1.079746 1.223410 11 1 0 -1.188563 1.991685 -0.247067 12 6 0 -1.459605 -0.110073 -0.468518 13 1 0 -1.332493 -0.215576 -1.532608 14 6 0 -2.186522 -0.985992 0.191247 15 1 0 -2.332248 -0.916900 1.253663 16 1 0 -2.664179 -1.811151 -0.301601 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7439083 2.1870586 1.7840822 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7426444868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691666959 A.U. after 9 cycles Convg = 0.2999D-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 0.000037220 0.000029412 0.000016273 2 1 -0.000018690 -0.000013360 -0.000010848 3 1 -0.000009769 -0.000005761 -0.000010561 4 6 -0.000029669 0.000010133 0.000023914 5 1 -0.000010751 -0.000001488 -0.000012303 6 6 0.000079274 -0.000017044 0.000046977 7 1 -0.000012704 -0.000003462 -0.000007033 8 1 -0.000009546 -0.000003204 -0.000014322 9 6 -0.000080630 0.000008298 -0.000047438 10 1 0.000011201 -0.000007162 0.000006589 11 1 0.000008306 -0.000006639 0.000014047 12 6 0.000031724 0.000003579 -0.000023291 13 1 0.000009696 -0.000005006 0.000011965 14 6 -0.000027733 0.000039105 -0.000013517 15 1 0.000014298 -0.000018512 0.000009591 16 1 0.000007774 -0.000008891 0.000009957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080630 RMS 0.000024609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000041149 RMS 0.000012560 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.25D-07 DEPred=-8.07D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.28D-02 DXMaxT set to 8.17D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00158 0.00334 0.00570 0.01674 0.01902 Eigenvalues --- 0.03202 0.03202 0.03286 0.04014 0.04107 Eigenvalues --- 0.05070 0.05412 0.05415 0.08619 0.09197 Eigenvalues --- 0.12748 0.13057 0.15931 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16141 0.20742 0.21963 Eigenvalues --- 0.22000 0.22283 0.28521 0.30870 0.31974 Eigenvalues --- 0.35085 0.35115 0.35218 0.36273 0.36342 Eigenvalues --- 0.36786 0.36793 0.36976 0.36985 0.38577 Eigenvalues --- 0.62988 0.64866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.40153133D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85646 0.26017 -0.19977 0.05504 0.02810 Iteration 1 RMS(Cart)= 0.00060490 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03068 0.00000 0.00000 0.00001 0.00000 2.03068 R2 2.02822 0.00000 0.00002 -0.00003 0.00000 2.02821 R3 2.48622 0.00001 0.00002 -0.00001 0.00001 2.48622 R4 2.03493 -0.00001 0.00002 -0.00003 -0.00001 2.03491 R5 2.85015 0.00003 0.00000 0.00009 0.00009 2.85024 R6 2.05024 0.00000 0.00002 -0.00001 0.00001 2.05025 R7 2.05402 0.00001 0.00003 0.00000 0.00003 2.05405 R8 2.93090 -0.00004 -0.00015 -0.00007 -0.00022 2.93068 R9 2.05024 0.00000 0.00002 -0.00001 0.00001 2.05025 R10 2.05402 0.00001 0.00003 0.00000 0.00003 2.05405 R11 2.85015 0.00003 0.00000 0.00009 0.00009 2.85024 R12 2.03493 -0.00001 0.00002 -0.00003 -0.00001 2.03491 R13 2.48622 0.00001 0.00002 -0.00001 0.00001 2.48622 R14 2.03068 0.00000 0.00000 0.00001 0.00000 2.03068 R15 2.02822 0.00000 0.00002 -0.00003 0.00000 2.02821 A1 2.02982 0.00000 0.00000 0.00000 -0.00001 2.02982 A2 2.12694 -0.00001 0.00003 -0.00006 -0.00003 2.12691 A3 2.12642 0.00001 -0.00002 0.00006 0.00004 2.12645 A4 2.08924 0.00000 -0.00003 0.00003 -0.00001 2.08924 A5 2.18135 -0.00002 0.00000 -0.00009 -0.00008 2.18126 A6 2.01260 0.00002 0.00003 0.00006 0.00009 2.01269 A7 1.91964 -0.00001 0.00009 -0.00013 -0.00005 1.91959 A8 1.90765 -0.00001 -0.00011 -0.00005 -0.00016 1.90749 A9 1.95539 0.00002 0.00014 0.00001 0.00015 1.95554 A10 1.87570 -0.00001 -0.00004 -0.00011 -0.00015 1.87555 A11 1.91189 0.00000 0.00004 0.00010 0.00014 1.91203 A12 1.89165 0.00000 -0.00013 0.00019 0.00006 1.89171 A13 1.91189 0.00000 0.00004 0.00010 0.00014 1.91203 A14 1.89165 0.00000 -0.00013 0.00019 0.00006 1.89171 A15 1.95538 0.00002 0.00014 0.00001 0.00015 1.95554 A16 1.87570 -0.00001 -0.00004 -0.00011 -0.00015 1.87555 A17 1.91964 -0.00001 0.00009 -0.00013 -0.00005 1.91959 A18 1.90765 -0.00001 -0.00011 -0.00005 -0.00016 1.90749 A19 2.01260 0.00002 0.00003 0.00006 0.00009 2.01269 A20 2.18135 -0.00002 0.00000 -0.00008 -0.00008 2.18126 A21 2.08924 0.00000 -0.00003 0.00003 -0.00001 2.08924 A22 2.12694 -0.00001 0.00003 -0.00005 -0.00003 2.12691 A23 2.12642 0.00001 -0.00002 0.00006 0.00004 2.12645 A24 2.02982 0.00000 0.00000 0.00000 -0.00001 2.02981 D1 3.13611 0.00003 0.00043 0.00012 0.00055 3.13666 D2 -0.00605 0.00002 0.00028 0.00004 0.00032 -0.00573 D3 -0.00183 -0.00001 -0.00013 0.00000 -0.00013 -0.00196 D4 3.13919 -0.00002 -0.00028 -0.00008 -0.00036 3.13883 D5 0.03235 -0.00001 -0.00054 0.00021 -0.00034 0.03201 D6 -2.02303 0.00001 -0.00048 0.00045 -0.00003 -2.02306 D7 2.16318 0.00000 -0.00033 0.00024 -0.00009 2.16309 D8 -3.10979 -0.00001 -0.00069 0.00013 -0.00057 -3.11035 D9 1.11802 0.00001 -0.00063 0.00037 -0.00026 1.11777 D10 -0.97895 0.00000 -0.00048 0.00016 -0.00032 -0.97927 D11 1.01612 0.00000 -0.00014 -0.00057 -0.00071 1.01541 D12 3.05777 -0.00001 -0.00024 -0.00054 -0.00078 3.05699 D13 -1.11914 -0.00001 -0.00037 -0.00047 -0.00085 -1.11999 D14 -3.13182 0.00000 0.00010 -0.00067 -0.00057 -3.13238 D15 -1.09016 0.00000 0.00000 -0.00064 -0.00064 -1.09080 D16 1.01612 0.00000 -0.00014 -0.00057 -0.00071 1.01541 D17 -1.09016 0.00000 -0.00001 -0.00064 -0.00064 -1.09080 D18 0.95150 0.00000 -0.00011 -0.00061 -0.00072 0.95078 D19 3.05777 -0.00001 -0.00024 -0.00054 -0.00078 3.05699 D20 -0.97900 0.00000 -0.00047 0.00017 -0.00030 -0.97930 D21 2.16313 0.00000 -0.00033 0.00025 -0.00007 2.16306 D22 -3.10984 -0.00001 -0.00068 0.00014 -0.00055 -3.11038 D23 0.03230 -0.00001 -0.00054 0.00022 -0.00032 0.03197 D24 1.11797 0.00001 -0.00062 0.00038 -0.00024 1.11774 D25 -2.02308 0.00001 -0.00047 0.00046 -0.00001 -2.02309 D26 -0.00604 0.00002 0.00028 0.00003 0.00032 -0.00572 D27 3.13920 -0.00002 -0.00028 -0.00008 -0.00036 3.13884 D28 3.13612 0.00002 0.00043 0.00012 0.00055 3.13667 D29 -0.00183 -0.00001 -0.00013 0.00000 -0.00013 -0.00196 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001890 0.001800 NO RMS Displacement 0.000605 0.001200 YES Predicted change in Energy=-7.058280D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987709 2.948731 -2.649491 2 1 0 -0.463170 2.843554 -3.581444 3 1 0 -1.551494 3.852863 -2.520527 4 6 0 -0.939050 2.022174 -1.716716 5 1 0 -1.474686 2.165643 -0.793637 6 6 0 -0.174050 0.726724 -1.823913 7 1 0 0.355880 0.686219 -2.769770 8 1 0 -0.872922 -0.105575 -1.805716 9 6 0 0.831809 0.546484 -0.657341 10 1 0 0.300618 0.577665 0.288163 11 1 0 1.285134 -0.437580 -0.744455 12 6 0 1.913947 1.596986 -0.675530 13 1 0 2.477727 1.661560 -1.590705 14 6 0 2.197127 2.405423 0.323061 15 1 0 1.654109 2.374057 1.249823 16 1 0 2.981724 3.134710 0.256070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073284 1.824472 0.000000 4 C 1.315653 2.092448 2.091081 0.000000 5 H 2.072333 3.042137 2.415524 1.076830 0.000000 6 C 2.506179 2.766491 3.486454 1.508280 2.196272 7 H 2.634134 2.446171 3.705109 2.137884 3.073235 8 H 3.170791 3.466767 4.079295 2.130637 2.558292 9 C 3.612492 3.937497 4.481488 2.536903 2.821378 10 H 3.988928 4.548789 4.695314 2.764583 2.616041 11 H 4.501342 4.676635 5.441396 3.455818 3.794179 12 C 3.760764 3.955876 4.527944 3.066667 3.438046 13 H 3.845398 3.742863 4.679850 3.438064 4.063371 14 C 4.390265 4.744923 4.922726 3.760741 3.845351 15 H 4.744903 5.295700 5.165104 3.955837 3.742797 16 H 4.922730 5.165131 5.364261 4.527923 4.679804 6 7 8 9 10 6 C 0.000000 7 H 1.084948 0.000000 8 H 1.086957 1.751083 0.000000 9 C 1.550848 2.169883 2.156399 0.000000 10 H 2.169883 3.060358 2.495664 1.084948 0.000000 11 H 2.156398 2.495664 2.427696 1.086957 1.751083 12 C 2.536902 2.764582 3.455817 1.508279 2.137884 13 H 2.821387 2.616050 3.794186 2.196271 3.073235 14 C 3.612479 3.988916 4.501333 2.506179 2.634134 15 H 3.937477 4.548772 4.676621 2.766491 2.446171 16 H 4.481477 4.695303 5.441388 3.486454 3.705109 11 12 13 14 15 11 H 0.000000 12 C 2.130637 0.000000 13 H 2.558282 1.076830 0.000000 14 C 3.170802 1.315653 2.072333 0.000000 15 H 3.466784 2.092448 3.042137 1.074589 0.000000 16 H 4.079304 2.091081 2.415525 1.073284 1.824472 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 2.186787 -0.985944 -0.191331 2 1 0 2.332206 -0.916990 -1.253800 3 1 0 2.665130 -1.810666 0.301579 4 6 0 1.460004 -0.109951 0.468493 5 1 0 1.333606 -0.215007 1.532706 6 6 0 0.760715 1.074533 -0.150294 7 1 0 0.918739 1.079246 -1.223662 8 1 0 1.188578 1.991622 0.246389 9 6 0 -0.760723 1.074534 0.150302 10 1 0 -0.918747 1.079238 1.223670 11 1 0 -1.188583 1.991627 -0.246374 12 6 0 -1.460014 -0.109944 -0.468496 13 1 0 -1.333637 -0.214976 -1.532714 14 6 0 -2.186771 -0.985960 0.191326 15 1 0 -2.332168 -0.917030 1.253799 16 1 0 -2.665112 -1.810679 -0.301591 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7449267 2.1864082 1.7837962 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7359544043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691667021 A.U. after 7 cycles Convg = 0.7748D-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 -0.000002888 0.000002572 -0.000003340 2 1 0.000001388 0.000000083 0.000000081 3 1 0.000001218 0.000001672 -0.000001875 4 6 -0.000005433 0.000008072 0.000007783 5 1 0.000002637 -0.000001822 -0.000000838 6 6 0.000009386 -0.000012434 0.000008883 7 1 0.000000503 0.000002762 0.000004240 8 1 -0.000001262 -0.000002171 -0.000002417 9 6 -0.000012240 -0.000008796 -0.000009764 10 1 0.000000261 0.000003151 -0.000004032 11 1 0.000000659 -0.000002641 0.000002324 12 6 0.000007400 0.000006968 -0.000007273 13 1 -0.000003070 -0.000001057 0.000000721 14 6 0.000003425 0.000001447 0.000003560 15 1 -0.000001304 0.000000452 -0.000000072 16 1 -0.000000680 0.000001742 0.000002017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012434 RMS 0.000004845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000013161 RMS 0.000003373 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -6.17D-08 DEPred=-7.06D-08 R= 8.75D-01 Trust test= 8.75D-01 RLast= 2.68D-03 DXMaxT set to 8.17D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00156 0.00333 0.00570 0.01674 0.01926 Eigenvalues --- 0.03202 0.03202 0.03270 0.04106 0.04859 Eigenvalues --- 0.05331 0.05411 0.05434 0.08468 0.09199 Eigenvalues --- 0.12749 0.13052 0.15849 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16163 0.20306 0.21963 Eigenvalues --- 0.22000 0.22143 0.27583 0.30870 0.32096 Eigenvalues --- 0.35085 0.35155 0.35218 0.36280 0.36342 Eigenvalues --- 0.36710 0.36788 0.36963 0.36985 0.37847 Eigenvalues --- 0.62988 0.64418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.60453881D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99643 0.01484 -0.01585 0.00507 -0.00049 Iteration 1 RMS(Cart)= 0.00004594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48622 0.00001 0.00000 0.00001 0.00001 2.48623 R4 2.03491 0.00000 0.00000 -0.00001 -0.00001 2.03491 R5 2.85024 0.00001 0.00000 0.00004 0.00004 2.85027 R6 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R7 2.05405 0.00000 0.00000 0.00000 0.00001 2.05406 R8 2.93068 -0.00001 -0.00001 -0.00004 -0.00006 2.93062 R9 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R10 2.05405 0.00000 0.00000 0.00000 0.00001 2.05406 R11 2.85024 0.00001 0.00000 0.00004 0.00004 2.85027 R12 2.03491 0.00000 0.00000 -0.00001 -0.00001 2.03491 R13 2.48622 0.00001 0.00000 0.00001 0.00001 2.48623 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.02982 0.00000 0.00000 -0.00001 -0.00001 2.02981 A2 2.12691 0.00000 0.00000 -0.00001 -0.00001 2.12690 A3 2.12645 0.00000 0.00000 0.00002 0.00002 2.12648 A4 2.08924 0.00000 0.00000 0.00002 0.00002 2.08926 A5 2.18126 0.00000 0.00000 -0.00002 -0.00002 2.18124 A6 2.01269 0.00000 0.00000 0.00000 0.00000 2.01269 A7 1.91959 0.00000 0.00000 -0.00002 -0.00002 1.91957 A8 1.90749 0.00000 0.00000 0.00002 0.00002 1.90751 A9 1.95554 0.00000 0.00000 -0.00002 -0.00002 1.95552 A10 1.87555 0.00000 0.00000 0.00001 0.00000 1.87555 A11 1.91203 0.00000 0.00001 -0.00003 -0.00002 1.91201 A12 1.89171 0.00000 0.00000 0.00004 0.00004 1.89175 A13 1.91203 0.00000 0.00001 -0.00003 -0.00002 1.91201 A14 1.89171 0.00000 0.00000 0.00004 0.00004 1.89175 A15 1.95554 0.00000 0.00000 -0.00002 -0.00002 1.95552 A16 1.87555 0.00000 0.00000 0.00001 0.00000 1.87555 A17 1.91959 0.00000 0.00000 -0.00002 -0.00002 1.91957 A18 1.90749 0.00000 0.00000 0.00002 0.00002 1.90751 A19 2.01269 0.00000 0.00000 0.00000 0.00000 2.01269 A20 2.18126 0.00000 0.00000 -0.00002 -0.00002 2.18124 A21 2.08924 0.00000 0.00000 0.00002 0.00002 2.08926 A22 2.12691 0.00000 0.00000 -0.00001 -0.00001 2.12690 A23 2.12645 0.00000 0.00000 0.00002 0.00002 2.12648 A24 2.02981 0.00000 0.00000 -0.00001 -0.00001 2.02981 D1 3.13666 0.00000 -0.00002 -0.00001 -0.00003 3.13664 D2 -0.00573 0.00000 -0.00001 0.00001 0.00000 -0.00573 D3 -0.00196 0.00000 0.00001 0.00000 0.00000 -0.00196 D4 3.13883 0.00000 0.00002 0.00001 0.00003 3.13886 D5 0.03201 0.00000 -0.00006 0.00012 0.00006 0.03207 D6 -2.02306 0.00000 -0.00005 0.00011 0.00006 -2.02300 D7 2.16309 0.00000 -0.00005 0.00006 0.00001 2.16310 D8 -3.11035 0.00000 -0.00005 0.00014 0.00009 -3.11026 D9 1.11777 0.00000 -0.00004 0.00012 0.00008 1.11785 D10 -0.97927 0.00000 -0.00004 0.00008 0.00004 -0.97923 D11 1.01541 0.00000 -0.00001 -0.00006 -0.00006 1.01535 D12 3.05699 0.00000 0.00000 -0.00004 -0.00004 3.05695 D13 -1.11999 0.00000 -0.00001 0.00000 -0.00001 -1.11999 D14 -3.13238 0.00000 -0.00001 -0.00011 -0.00011 -3.13250 D15 -1.09080 0.00000 0.00000 -0.00009 -0.00010 -1.09090 D16 1.01541 0.00000 -0.00001 -0.00006 -0.00006 1.01535 D17 -1.09080 0.00000 0.00000 -0.00009 -0.00010 -1.09090 D18 0.95078 0.00000 0.00000 -0.00008 -0.00008 0.95070 D19 3.05699 0.00000 0.00000 -0.00004 -0.00004 3.05695 D20 -0.97930 0.00000 -0.00004 0.00008 0.00004 -0.97925 D21 2.16306 0.00000 -0.00005 0.00007 0.00002 2.16308 D22 -3.11038 0.00000 -0.00005 0.00014 0.00010 -3.11028 D23 0.03197 0.00000 -0.00006 0.00013 0.00008 0.03205 D24 1.11774 0.00000 -0.00004 0.00013 0.00009 1.11783 D25 -2.02309 0.00000 -0.00005 0.00012 0.00007 -2.02302 D26 -0.00572 0.00000 -0.00001 0.00001 0.00000 -0.00572 D27 3.13884 0.00000 0.00002 0.00001 0.00002 3.13886 D28 3.13667 0.00000 -0.00002 -0.00001 -0.00003 3.13664 D29 -0.00196 0.00000 0.00000 0.00000 0.00000 -0.00196 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000105 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-2.084147D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0849 -DE/DX = 0.0 ! ! R10 R(9,11) 1.087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2998 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8632 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8368 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7044 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9771 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3184 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9843 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.2911 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.0442 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4609 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.5511 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3869 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.5511 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3868 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0441 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4609 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9844 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2911 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3184 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9771 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7045 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8632 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8368 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2998 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.7177 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3281 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1124 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.8419 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 1.8338 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -115.9128 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 123.9359 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -178.2102 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 64.0433 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -56.1081 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.1786 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 175.1527 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -64.1705 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -179.4723 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.4983 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.1786 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.4983 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 54.4758 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 175.1527 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -56.1097 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 123.9341 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -178.2117 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 1.832 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 64.0416 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -115.9146 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -0.3278 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.8422 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.7177 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1123 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987709 2.948731 -2.649491 2 1 0 -0.463170 2.843554 -3.581444 3 1 0 -1.551494 3.852863 -2.520527 4 6 0 -0.939050 2.022174 -1.716716 5 1 0 -1.474686 2.165643 -0.793637 6 6 0 -0.174050 0.726724 -1.823913 7 1 0 0.355880 0.686219 -2.769770 8 1 0 -0.872922 -0.105575 -1.805716 9 6 0 0.831809 0.546484 -0.657341 10 1 0 0.300618 0.577665 0.288163 11 1 0 1.285134 -0.437580 -0.744455 12 6 0 1.913947 1.596986 -0.675530 13 1 0 2.477727 1.661560 -1.590705 14 6 0 2.197127 2.405423 0.323061 15 1 0 1.654109 2.374057 1.249823 16 1 0 2.981724 3.134710 0.256070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073284 1.824472 0.000000 4 C 1.315653 2.092448 2.091081 0.000000 5 H 2.072333 3.042137 2.415524 1.076830 0.000000 6 C 2.506179 2.766491 3.486454 1.508280 2.196272 7 H 2.634134 2.446171 3.705109 2.137884 3.073235 8 H 3.170791 3.466767 4.079295 2.130637 2.558292 9 C 3.612492 3.937497 4.481488 2.536903 2.821378 10 H 3.988928 4.548789 4.695314 2.764583 2.616041 11 H 4.501342 4.676635 5.441396 3.455818 3.794179 12 C 3.760764 3.955876 4.527944 3.066667 3.438046 13 H 3.845398 3.742863 4.679850 3.438064 4.063371 14 C 4.390265 4.744923 4.922726 3.760741 3.845351 15 H 4.744903 5.295700 5.165104 3.955837 3.742797 16 H 4.922730 5.165131 5.364261 4.527923 4.679804 6 7 8 9 10 6 C 0.000000 7 H 1.084948 0.000000 8 H 1.086957 1.751083 0.000000 9 C 1.550848 2.169883 2.156399 0.000000 10 H 2.169883 3.060358 2.495664 1.084948 0.000000 11 H 2.156398 2.495664 2.427696 1.086957 1.751083 12 C 2.536902 2.764582 3.455817 1.508279 2.137884 13 H 2.821387 2.616050 3.794186 2.196271 3.073235 14 C 3.612479 3.988916 4.501333 2.506179 2.634134 15 H 3.937477 4.548772 4.676621 2.766491 2.446171 16 H 4.481477 4.695303 5.441388 3.486454 3.705109 11 12 13 14 15 11 H 0.000000 12 C 2.130637 0.000000 13 H 2.558282 1.076830 0.000000 14 C 3.170802 1.315653 2.072333 0.000000 15 H 3.466784 2.092448 3.042137 1.074589 0.000000 16 H 4.079304 2.091081 2.415525 1.073284 1.824472 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 2.186787 -0.985944 -0.191331 2 1 0 2.332206 -0.916990 -1.253800 3 1 0 2.665130 -1.810666 0.301579 4 6 0 1.460004 -0.109951 0.468493 5 1 0 1.333606 -0.215007 1.532706 6 6 0 0.760715 1.074533 -0.150294 7 1 0 0.918739 1.079246 -1.223662 8 1 0 1.188578 1.991622 0.246389 9 6 0 -0.760723 1.074534 0.150302 10 1 0 -0.918747 1.079238 1.223670 11 1 0 -1.188583 1.991627 -0.246374 12 6 0 -1.460014 -0.109944 -0.468496 13 1 0 -1.333637 -0.214976 -1.532714 14 6 0 -2.186771 -0.985960 0.191326 15 1 0 -2.332168 -0.917030 1.253799 16 1 0 -2.665112 -1.810679 -0.301591 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7449267 2.1864082 1.7837962 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16967 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97732 -0.86487 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55353 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35781 Alpha virt. eigenvalues -- 0.19004 0.19675 0.28445 0.28763 0.30651 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35709 0.36483 0.37661 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52805 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84679 0.90494 0.93239 Alpha virt. eigenvalues -- 0.94761 0.94783 1.01701 1.02383 1.05187 Alpha virt. eigenvalues -- 1.08797 1.09195 1.12180 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19763 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44115 Alpha virt. eigenvalues -- 1.46235 1.48705 1.62136 1.62822 1.65840 Alpha virt. eigenvalues -- 1.72969 1.76960 1.97846 2.18683 2.25559 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187657 0.399978 0.396375 0.549011 -0.040207 -0.078346 2 H 0.399978 0.471999 -0.021817 -0.055067 0.002328 -0.001964 3 H 0.396375 -0.021817 0.467188 -0.051149 -0.002165 0.002631 4 C 0.549011 -0.055067 -0.051149 5.266740 0.398154 0.267067 5 H -0.040207 0.002328 -0.002165 0.398154 0.461025 -0.041264 6 C -0.078346 -0.001964 0.002631 0.267067 -0.041264 5.458632 7 H 0.001954 0.002358 0.000056 -0.050527 0.002267 0.391223 8 H 0.000533 0.000080 -0.000064 -0.048822 -0.000154 0.387699 9 C 0.000847 0.000001 -0.000071 -0.090289 -0.000404 0.248430 10 H 0.000080 0.000004 0.000001 -0.001257 0.001945 -0.041194 11 H -0.000049 0.000000 0.000001 0.003923 -0.000024 -0.045028 12 C 0.000696 0.000027 0.000006 0.001763 0.000186 -0.090290 13 H 0.000060 0.000028 0.000001 0.000186 0.000019 -0.000404 14 C -0.000064 0.000000 0.000004 0.000696 0.000060 0.000847 15 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 16 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 7 8 9 10 11 12 1 C 0.001954 0.000533 0.000847 0.000080 -0.000049 0.000696 2 H 0.002358 0.000080 0.000001 0.000004 0.000000 0.000027 3 H 0.000056 -0.000064 -0.000071 0.000001 0.000001 0.000006 4 C -0.050527 -0.048822 -0.090289 -0.001257 0.003923 0.001763 5 H 0.002267 -0.000154 -0.000404 0.001945 -0.000024 0.000186 6 C 0.391223 0.387699 0.248430 -0.041194 -0.045028 -0.090290 7 H 0.501003 -0.023224 -0.041194 0.002907 -0.001294 -0.001256 8 H -0.023224 0.503822 -0.045027 -0.001294 -0.001409 0.003923 9 C -0.041194 -0.045027 5.458631 0.391223 0.387699 0.267067 10 H 0.002907 -0.001294 0.391223 0.501003 -0.023224 -0.050527 11 H -0.001294 -0.001409 0.387699 -0.023224 0.503821 -0.048821 12 C -0.001256 0.003923 0.267067 -0.050527 -0.048821 5.266741 13 H 0.001945 -0.000024 -0.041264 0.002267 -0.000154 0.398154 14 C 0.000080 -0.000049 -0.078346 0.001954 0.000533 0.549010 15 H 0.000004 0.000000 -0.001964 0.002358 0.000080 -0.055067 16 H 0.000001 0.000001 0.002631 0.000056 -0.000064 -0.051149 13 14 15 16 1 C 0.000060 -0.000064 0.000000 0.000004 2 H 0.000028 0.000000 0.000000 0.000000 3 H 0.000001 0.000004 0.000000 0.000000 4 C 0.000186 0.000696 0.000027 0.000006 5 H 0.000019 0.000060 0.000028 0.000001 6 C -0.000404 0.000847 0.000001 -0.000071 7 H 0.001945 0.000080 0.000004 0.000001 8 H -0.000024 -0.000049 0.000000 0.000001 9 C -0.041264 -0.078346 -0.001964 0.002631 10 H 0.002267 0.001954 0.002358 0.000056 11 H -0.000154 0.000533 0.000080 -0.000064 12 C 0.398154 0.549010 -0.055067 -0.051149 13 H 0.461024 -0.040207 0.002328 -0.002165 14 C -0.040207 5.187657 0.399978 0.396375 15 H 0.002328 0.399978 0.471999 -0.021817 16 H -0.002165 0.396375 -0.021817 0.467188 Mulliken atomic charges: 1 1 C -0.418530 2 H 0.202045 3 H 0.209003 4 C -0.190461 5 H 0.218206 6 C -0.457970 7 H 0.213697 8 H 0.224011 9 C -0.457971 10 H 0.213697 11 H 0.224010 12 C -0.190461 13 H 0.218206 14 C -0.418529 15 H 0.202045 16 H 0.209004 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007482 4 C 0.027745 6 C -0.020263 9 C -0.020264 12 C 0.027745 14 C -0.007481 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3805 Z= 0.0000 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7340 YY= -38.3911 ZZ= -36.3677 XY= 0.0000 XZ= -0.6191 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9031 YY= 0.4399 ZZ= 2.4632 XY= 0.0000 XZ= -0.6191 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 1.2398 ZZZ= 0.0000 XYY= -0.0001 XXY= -8.2184 XXZ= -0.0002 XZZ= -0.0001 YZZ= -0.8672 YYZ= 0.0001 XYZ= -0.3099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2240 YYYY= -250.2897 ZZZZ= -92.9457 XXXY= -0.0003 XXXZ= -8.4491 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= -3.2495 ZZZY= -0.0002 XXYY= -136.6742 XXZZ= -121.0319 YYZZ= -59.6676 XXYZ= 0.0000 YYXZ= 3.8721 ZZXY= 0.0001 N-N= 2.187359544043D+02 E-N=-9.757229675955D+02 KE= 2.312793331721D+02 1|1|UNPC-CHWS-278|FOpt|RHF|3-21G|C6H10|DK2710|29-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-0.9877093974,2.94 87305694,-2.6494906349|H,-0.4631695196,2.8435544107,-3.5814439504|H,-1 .551493927,3.8528625844,-2.5205272037|C,-0.9390501498,2.0221743172,-1. 7167155317|H,-1.4746859935,2.1656430889,-0.7936371473|C,-0.1740499708, 0.7267242828,-1.823912957|H,0.3558804304,0.6862186772,-2.7697699591|H, -0.872921532,-0.10557548,-1.8057156903|C,0.831809325,0.5464843966,-0.6 573406041|H,0.300618464,0.5776654601,0.2881626449|H,1.2851341646,-0.43 75800683,-0.7444547028|C,1.9139474697,1.5969857365,-0.6755296832|H,2.4 777269857,1.6615604967,-1.590704829|C,2.1971273728,2.4054226929,0.3230 605126|H,1.6541094057,2.3740573177,1.2498230726|H,2.981723602,3.134710 1874,0.2560701334||Version=EM64W-G09RevC.01|State=1-A|HF=-231.691667|R MSD=7.748e-009|RMSF=4.845e-006|Dipole=-0.0200424,-0.1482631,-0.0056256 |Quadrupole=-1.0707963,0.2837023,0.787094,0.257142,-1.7975562,0.225575 3|PG=C01 [X(C6H10)]||@ IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 29 21:24:29 2012.