Entering Link 1 = C:\G09W\l1.exe PID= 1604. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 10-Dec-2009 ****************************************** %mem=250MB %chk=C:\Documents and Settings\em207\My Documents\Computing labs\Module 3\Cope R earangement\Input\1_5_hexadiene_opt_1_gauch_2.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; ------------------- Geom op 1 2nd gauch ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.00774 -3.88997 -1.09113 H 3.77114 -4.6231 -0.93418 H 2.10976 -3.9198 -0.51006 C 3.17818 -2.92365 -2.02587 H 4.09258 -2.87709 -2.5796 C 2.10304 -1.83798 -2.21819 H 2.51106 -0.8826 -1.96193 H 1.7853 -1.82769 -3.23987 C 0.89796 -2.14214 -1.30886 H 0.48994 -3.09752 -1.56512 H 0.15095 -1.38781 -1.44249 C 1.35527 -2.15694 0.1616 H 0.67393 -1.87411 0.93664 C 2.62064 -2.52817 0.47398 H 2.93838 -2.53846 1.49566 H 3.30198 -2.811 -0.30106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(1,16) 1.3693 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.54 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.54 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.3552 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(2,1,16) 107.5747 estimate D2E/DX2 ! ! A4 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A5 A(3,1,16) 83.6252 estimate D2E/DX2 ! ! A6 A(4,1,16) 78.9937 estimate D2E/DX2 ! ! A7 A(1,4,5) 119.6996 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.0672 estimate D2E/DX2 ! ! A9 A(5,4,6) 120.0868 estimate D2E/DX2 ! ! A10 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A11 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A12 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A14 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A15 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A16 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A17 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A18 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A20 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A21 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A22 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A23 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A24 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A25 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A26 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A27 A(15,14,16) 120.0 estimate D2E/DX2 ! ! A28 A(1,16,14) 119.3001 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -2.1964 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -177.8036 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 177.8036 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 2.1964 estimate D2E/DX2 ! ! D5 D(16,1,4,5) 101.8616 estimate D2E/DX2 ! ! D6 D(16,1,4,6) -73.7457 estimate D2E/DX2 ! ! D7 D(2,1,16,14) -117.3069 estimate D2E/DX2 ! ! D8 D(3,1,16,14) 2.1887 estimate D2E/DX2 ! ! D9 D(4,1,16,14) 124.483 estimate D2E/DX2 ! ! D10 D(1,4,6,7) 115.5902 estimate D2E/DX2 ! ! D11 D(1,4,6,8) -124.4098 estimate D2E/DX2 ! ! D12 D(1,4,6,9) -4.4098 estimate D2E/DX2 ! ! D13 D(5,4,6,7) -60.0 estimate D2E/DX2 ! ! D14 D(5,4,6,8) 60.0 estimate D2E/DX2 ! ! D15 D(5,4,6,9) 180.0 estimate D2E/DX2 ! ! D16 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D17 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D18 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D19 D(7,6,9,10) -180.0 estimate D2E/DX2 ! ! D20 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D21 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D22 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D23 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D24 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D25 D(6,9,12,13) 150.0 estimate D2E/DX2 ! ! D26 D(6,9,12,14) -30.0 estimate D2E/DX2 ! ! D27 D(10,9,12,13) -90.0 estimate D2E/DX2 ! ! D28 D(10,9,12,14) 90.0 estimate D2E/DX2 ! ! D29 D(11,9,12,13) 30.0 estimate D2E/DX2 ! ! D30 D(11,9,12,14) -150.0 estimate D2E/DX2 ! ! D31 D(9,12,14,15) 179.9999 estimate D2E/DX2 ! ! D32 D(9,12,14,16) 0.0001 estimate D2E/DX2 ! ! D33 D(13,12,14,15) -0.0001 estimate D2E/DX2 ! ! D34 D(13,12,14,16) -179.9999 estimate D2E/DX2 ! ! D35 D(12,14,16,1) -61.3174 estimate D2E/DX2 ! ! D36 D(15,14,16,1) 118.6828 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 90 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.007740 -3.889971 -1.091129 2 1 0 3.771145 -4.623100 -0.934176 3 1 0 2.109761 -3.919802 -0.510057 4 6 0 3.178183 -2.923648 -2.025868 5 1 0 4.092577 -2.877088 -2.579597 6 6 0 2.103041 -1.837977 -2.218186 7 1 0 2.511061 -0.882597 -1.961929 8 1 0 1.785302 -1.827694 -3.239869 9 6 0 0.897961 -2.142140 -1.308864 10 1 0 0.489941 -3.097520 -1.565121 11 1 0 0.150946 -1.387810 -1.442487 12 6 0 1.355267 -2.156940 0.161596 13 1 0 0.673929 -1.874114 0.936637 14 6 0 2.620640 -2.528175 0.473979 15 1 0 2.938379 -2.538456 1.495662 16 1 0 3.301978 -2.810999 -0.301061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.101985 2.420597 3.049887 1.070000 0.000000 6 C 2.509864 3.491155 2.692906 1.540000 2.273461 7 H 3.170060 4.078658 3.390220 2.148263 2.619295 8 H 3.219383 4.132080 3.454572 2.148263 2.619295 9 C 2.748361 3.814544 2.294915 2.514809 3.515748 10 H 2.681783 3.673117 2.100744 2.732978 3.749232 11 H 3.813861 4.881734 3.334272 3.444314 4.364336 12 C 2.702477 3.622034 2.031764 2.948875 3.940257 13 H 3.690825 4.544184 2.887798 4.018613 5.005698 14 C 2.110426 2.774036 1.779312 2.591620 3.407737 15 H 2.919399 3.308074 2.572477 3.550642 4.249069 16 H 1.369293 1.976022 1.641495 1.732909 2.412704 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.463607 3.572092 4.322095 2.272510 2.790944 14 C 2.827019 2.941697 3.870547 2.509019 3.003658 15 H 3.870546 3.857383 4.925447 3.490808 3.959267 16 H 2.461624 2.665102 3.450187 2.691159 3.096368 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 4.210284 2.105120 2.425200 1.070000 0.000000 16 H 3.641061 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.010755 -1.010497 0.587929 2 1 0 -1.621959 -1.879935 0.712056 3 1 0 -0.050917 -0.959716 1.058068 4 6 0 -1.452317 0.026368 -0.164735 5 1 0 -2.397447 -0.043786 -0.661431 6 6 0 -0.553366 1.257030 -0.385997 7 1 0 -0.305428 1.335633 -1.423903 8 1 0 -1.073557 2.139105 -0.075764 9 6 0 0.737429 1.105034 0.440046 10 1 0 0.489492 1.026431 1.477952 11 1 0 1.362025 1.960105 0.286312 12 6 0 1.486116 -0.164494 -0.006457 13 1 0 2.553081 -0.208068 0.061274 14 6 0 0.793605 -1.226490 -0.485164 15 1 0 1.313797 -2.108564 -0.795399 16 1 0 -0.273359 -1.182915 -0.552896 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8247629 4.1825453 2.6871947 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.9796101329 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.516242593 A.U. after 14 cycles Convg = 0.3375D-08 -V/T = 1.9986 ********************************************************************** 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 -- -11.17066 -11.16544 -11.16358 -11.16149 -11.15449 Alpha occ. eigenvalues -- -11.13357 -1.14174 -1.02236 -1.00183 -0.86467 Alpha occ. eigenvalues -- -0.79376 -0.71475 -0.68751 -0.64796 -0.59714 Alpha occ. eigenvalues -- -0.59216 -0.55431 -0.54183 -0.50234 -0.47514 Alpha occ. eigenvalues -- -0.46191 -0.34565 -0.27790 Alpha virt. eigenvalues -- 0.14046 0.22886 0.27721 0.30920 0.32184 Alpha virt. eigenvalues -- 0.33702 0.35437 0.35838 0.37884 0.38733 Alpha virt. eigenvalues -- 0.39401 0.40269 0.42990 0.49598 0.51837 Alpha virt. eigenvalues -- 0.56735 0.62442 0.86935 0.92584 0.96571 Alpha virt. eigenvalues -- 0.96710 1.00932 1.03138 1.04137 1.05039 Alpha virt. eigenvalues -- 1.06871 1.10581 1.12774 1.15590 1.16852 Alpha virt. eigenvalues -- 1.19917 1.29539 1.30210 1.33210 1.35184 Alpha virt. eigenvalues -- 1.37439 1.38186 1.40828 1.42889 1.44288 Alpha virt. eigenvalues -- 1.46455 1.49759 1.60503 1.65928 1.75053 Alpha virt. eigenvalues -- 1.84673 2.01118 2.01989 2.20233 2.37352 Alpha virt. eigenvalues -- 2.68887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.785936 0.386080 0.432693 0.542376 -0.044725 -0.095844 2 H 0.386080 0.423484 -0.014736 -0.045874 -0.001778 0.002649 3 H 0.432693 -0.014736 0.432450 -0.044286 0.001563 -0.001329 4 C 0.542376 -0.045874 -0.044286 5.512740 0.411558 0.278085 5 H -0.044725 -0.001778 0.001563 0.411558 0.439751 -0.027782 6 C -0.095844 0.002649 -0.001329 0.278085 -0.027782 5.418769 7 H 0.000167 -0.000040 0.000175 -0.051927 0.000087 0.381727 8 H 0.003151 -0.000063 0.000010 -0.045933 -0.000929 0.388688 9 C -0.013776 0.000010 -0.001692 -0.084199 0.002101 0.259206 10 H 0.003914 -0.000032 0.000713 -0.002655 0.000029 -0.046524 11 H -0.000139 0.000001 0.000199 0.003528 -0.000025 -0.038376 12 C -0.038852 0.000765 -0.022158 0.026782 -0.000122 -0.099093 13 H 0.000081 -0.000004 -0.000187 -0.000262 0.000001 0.002073 14 C -0.308679 0.004369 -0.056690 -0.157102 0.000883 0.006363 15 H 0.009067 -0.000372 0.003398 0.002284 -0.000003 -0.000184 16 H -0.089847 0.000910 -0.041490 -0.086488 -0.000585 -0.002004 7 8 9 10 11 12 1 C 0.000167 0.003151 -0.013776 0.003914 -0.000139 -0.038852 2 H -0.000040 -0.000063 0.000010 -0.000032 0.000001 0.000765 3 H 0.000175 0.000010 -0.001692 0.000713 0.000199 -0.022158 4 C -0.051927 -0.045933 -0.084199 -0.002655 0.003528 0.026782 5 H 0.000087 -0.000929 0.002101 0.000029 -0.000025 -0.000122 6 C 0.381727 0.388688 0.259206 -0.046524 -0.038376 -0.099093 7 H 0.503903 -0.024528 -0.046219 0.003421 -0.000931 -0.003033 8 H -0.024528 0.496891 -0.041421 -0.000583 -0.002667 0.004450 9 C -0.046219 -0.041421 5.478763 0.377836 0.394575 0.277011 10 H 0.003421 -0.000583 0.377836 0.500106 -0.021568 -0.049961 11 H -0.000931 -0.002667 0.394575 -0.021568 0.477268 -0.039593 12 C -0.003033 0.004450 0.277011 -0.049961 -0.039593 5.376064 13 H 0.000088 -0.000032 -0.029603 0.000975 -0.002105 0.409897 14 C 0.007063 -0.000787 -0.092025 -0.000042 0.003157 0.506230 15 H -0.000112 0.000005 0.002694 -0.000078 -0.000048 -0.044163 16 H 0.001451 0.000167 0.001437 0.001134 -0.000195 -0.058814 13 14 15 16 1 C 0.000081 -0.308679 0.009067 -0.089847 2 H -0.000004 0.004369 -0.000372 0.000910 3 H -0.000187 -0.056690 0.003398 -0.041490 4 C -0.000262 -0.157102 0.002284 -0.086488 5 H 0.000001 0.000883 -0.000003 -0.000585 6 C 0.002073 0.006363 -0.000184 -0.002004 7 H 0.000088 0.007063 -0.000112 0.001451 8 H -0.000032 -0.000787 0.000005 0.000167 9 C -0.029603 -0.092025 0.002694 0.001437 10 H 0.000975 -0.000042 -0.000078 0.001134 11 H -0.002105 0.003157 -0.000048 -0.000195 12 C 0.409897 0.506230 -0.044163 -0.058814 13 H 0.435946 -0.039691 -0.002595 0.001703 14 C -0.039691 5.800190 0.380764 0.440235 15 H -0.002595 0.380764 0.462804 -0.017514 16 H 0.001703 0.440235 -0.017514 0.485169 Mulliken atomic charges: 1 1 C -0.571603 2 H 0.244630 3 H 0.311367 4 C -0.258627 5 H 0.219977 6 C -0.426423 7 H 0.228708 8 H 0.223580 9 C -0.484699 10 H 0.233316 11 H 0.226920 12 C -0.245409 13 H 0.223715 14 C -0.494237 15 H 0.204053 16 H 0.364732 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015607 4 C -0.038650 6 C 0.025865 9 C -0.024463 12 C -0.021693 14 C 0.074548 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 542.9468 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0218 Y= -0.2415 Z= 0.1585 Tot= 0.2897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0678 YY= -36.7736 ZZ= -41.1006 XY= 1.5730 XZ= 1.9060 YZ= -0.4587 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0871 YY= 2.2071 ZZ= -2.1200 XY= 1.5730 XZ= 1.9060 YZ= -0.4587 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3690 YYY= -1.4686 ZZZ= 0.9948 XYY= -1.8475 XXY= -1.4845 XXZ= -2.4294 XZZ= -0.5928 YZZ= 1.0404 YYZ= 0.3084 XYZ= 1.2053 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -326.3552 YYYY= -288.7429 ZZZZ= -103.9198 XXXY= 5.2859 XXXZ= 9.8725 YYYX= 4.9332 YYYZ= 0.6091 ZZZX= 4.6604 ZZZY= -1.7363 XXYY= -100.3873 XXZZ= -79.9338 YYZZ= -68.0421 XXYZ= -0.3576 YYXZ= -3.8131 ZZXY= 0.7603 N-N= 2.379796101329D+02 E-N=-1.014495360209D+03 KE= 2.318480305156D+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 -0.001659402 -0.056326363 -0.134894381 2 1 0.001001378 -0.002614535 0.003650892 3 1 0.008175556 -0.042688594 -0.029419912 4 6 -0.018865096 -0.046140532 -0.026465374 5 1 0.000428710 0.002477330 -0.002910419 6 6 0.009681037 -0.026067505 0.005163606 7 1 0.002721995 0.010724812 0.002128002 8 1 -0.000435636 0.002805538 -0.012280662 9 6 0.015433523 0.013005481 0.020502617 10 1 -0.007358700 -0.009570706 -0.004879084 11 1 -0.009215173 0.004811819 -0.000996432 12 6 0.038009507 0.000938593 0.003735902 13 1 -0.004546474 -0.000286007 -0.000565060 14 6 -0.044221316 0.083686999 0.086356605 15 1 -0.001411352 0.001496250 0.008268169 16 1 0.012261443 0.063747420 0.082605531 ------------------------------------------------------------------- Cartesian Forces: Max 0.134894381 RMS 0.034924721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.182695363 RMS 0.029913882 Search for a local minimum. Step number 1 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00518 0.00848 0.01072 0.01381 0.01687 Eigenvalues --- 0.02048 0.03215 0.03917 0.04950 0.05205 Eigenvalues --- 0.05664 0.06139 0.06428 0.08455 0.08678 Eigenvalues --- 0.08706 0.10853 0.11656 0.12950 0.14678 Eigenvalues --- 0.15304 0.15949 0.16000 0.16000 0.16955 Eigenvalues --- 0.19366 0.21981 0.27264 0.27808 0.28008 Eigenvalues --- 0.35988 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.51003 0.521641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.01854652D-01 EMin= 5.17977370D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.390 Iteration 1 RMS(Cart)= 0.06170056 RMS(Int)= 0.00171409 Iteration 2 RMS(Cart)= 0.00229093 RMS(Int)= 0.00069543 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00069542 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00304 0.00000 0.00207 0.00207 2.02407 R2 2.02201 -0.02165 0.00000 -0.01470 -0.01470 2.00731 R3 2.56096 -0.02469 0.00000 -0.01402 -0.01524 2.54571 R4 2.58759 0.18270 0.00000 0.21012 0.21070 2.79828 R5 2.02201 0.00198 0.00000 0.00134 0.00134 2.02335 R6 2.91018 -0.00397 0.00000 -0.00388 -0.00416 2.90602 R7 2.02201 0.01112 0.00000 0.00755 0.00755 2.02956 R8 2.02201 0.01188 0.00000 0.00807 0.00807 2.03008 R9 2.91018 0.01535 0.00000 0.01394 0.01504 2.92522 R10 2.02201 0.01252 0.00000 0.00850 0.00850 2.03051 R11 2.02201 0.00995 0.00000 0.00676 0.00676 2.02876 R12 2.91018 0.03221 0.00000 0.02055 0.02086 2.93104 R13 2.02201 0.00241 0.00000 0.00164 0.00164 2.02364 R14 2.56096 -0.02379 0.00000 -0.01456 -0.01481 2.54615 R15 2.02201 0.00746 0.00000 0.00507 0.00507 2.02707 R16 2.02201 0.07708 0.00000 0.05412 0.05355 2.07555 A1 2.09440 -0.01336 0.00000 -0.01606 -0.01641 2.07799 A2 2.09440 0.00088 0.00000 0.00079 0.00101 2.09541 A3 1.87753 0.01167 0.00000 0.00936 0.00979 1.88732 A4 2.09440 0.01248 0.00000 0.01527 0.01409 2.10849 A5 1.45953 -0.00807 0.00000 0.00266 0.00311 1.46265 A6 1.37870 0.03121 0.00000 0.03945 0.03747 1.41617 A7 2.08915 0.00465 0.00000 0.00415 0.00480 2.09395 A8 2.09557 0.00373 0.00000 0.00354 0.00207 2.09763 A9 2.09591 -0.00875 0.00000 -0.00839 -0.00765 2.08826 A10 1.91063 0.00351 0.00000 0.00011 -0.00054 1.91009 A11 1.91063 -0.01951 0.00000 -0.01645 -0.01669 1.89395 A12 1.91063 0.02696 0.00000 0.02967 0.03077 1.94141 A13 1.91063 0.00213 0.00000 -0.00037 -0.00018 1.91046 A14 1.91063 -0.03219 0.00000 -0.03057 -0.03031 1.88032 A15 1.91063 0.01909 0.00000 0.01761 0.01686 1.92749 A16 1.91063 -0.00970 0.00000 -0.00800 -0.00784 1.90280 A17 1.91063 -0.00127 0.00000 -0.00496 -0.00591 1.90473 A18 1.91063 0.02269 0.00000 0.02926 0.03058 1.94122 A19 1.91063 0.00109 0.00000 -0.00113 -0.00102 1.90962 A20 1.91063 0.00464 0.00000 0.00344 0.00242 1.91306 A21 1.91063 -0.01745 0.00000 -0.01862 -0.01842 1.89221 A22 2.09440 -0.01415 0.00000 -0.01336 -0.01304 2.08135 A23 2.09440 0.02109 0.00000 0.01893 0.01830 2.11270 A24 2.09440 -0.00694 0.00000 -0.00558 -0.00528 2.08912 A25 2.09440 0.01859 0.00000 0.01548 0.01623 2.11062 A26 2.09440 -0.04548 0.00000 -0.03991 -0.04139 2.05300 A27 2.09440 0.02689 0.00000 0.02442 0.02516 2.11956 A28 2.08218 0.07962 0.00000 0.08945 0.08834 2.17052 D1 -0.03833 0.00349 0.00000 0.00338 0.00333 -0.03501 D2 -3.10326 0.00940 0.00000 0.01428 0.01472 -3.08854 D3 3.10326 0.04006 0.00000 0.05905 0.05869 -3.12124 D4 0.03833 0.04597 0.00000 0.06995 0.07008 0.10841 D5 1.77782 0.03399 0.00000 0.03571 0.03528 1.81310 D6 -1.28711 0.03990 0.00000 0.04662 0.04667 -1.24044 D7 -2.04739 -0.00803 0.00000 -0.01763 -0.01817 -2.06556 D8 0.03820 -0.02390 0.00000 -0.03322 -0.03396 0.00424 D9 2.17264 -0.01633 0.00000 -0.02805 -0.02917 2.14347 D10 2.01743 0.01555 0.00000 0.02256 0.02209 2.03951 D11 -2.17136 0.00836 0.00000 0.01209 0.01148 -2.15988 D12 -0.07697 0.03631 0.00000 0.04176 0.04082 -0.03615 D13 -1.04720 0.02089 0.00000 0.03295 0.03289 -1.01431 D14 1.04720 0.01370 0.00000 0.02249 0.02229 1.06948 D15 3.14159 0.04165 0.00000 0.05215 0.05162 -3.08997 D16 -1.04720 0.00017 0.00000 -0.00176 -0.00267 -1.04987 D17 3.14159 0.00555 0.00000 0.00756 0.00684 -3.13475 D18 1.04720 0.01380 0.00000 0.01548 0.01441 1.06161 D19 3.14159 -0.00093 0.00000 -0.00134 -0.00168 3.13991 D20 1.04720 0.00446 0.00000 0.00798 0.00784 1.05503 D21 -1.04720 0.01271 0.00000 0.01589 0.01540 -1.03180 D22 1.04720 0.00448 0.00000 0.00705 0.00701 1.05421 D23 -1.04720 0.00986 0.00000 0.01637 0.01653 -1.03067 D24 3.14159 0.01811 0.00000 0.02428 0.02409 -3.11750 D25 2.61799 0.00403 0.00000 0.00321 0.00215 2.62015 D26 -0.52360 0.00132 0.00000 -0.00333 -0.00466 -0.52825 D27 -1.57080 0.00889 0.00000 0.01343 0.01320 -1.55759 D28 1.57080 0.00617 0.00000 0.00689 0.00640 1.57719 D29 0.52360 0.00237 0.00000 0.00276 0.00228 0.52588 D30 -2.61799 -0.00034 0.00000 -0.00378 -0.00453 -2.62252 D31 3.14159 0.01033 0.00000 0.01382 0.01350 -3.12809 D32 0.00000 0.00761 0.00000 0.01186 0.01101 0.01101 D33 0.00000 0.00762 0.00000 0.00728 0.00666 0.00666 D34 -3.14159 0.00490 0.00000 0.00531 0.00417 -3.13742 D35 -1.07019 0.02121 0.00000 0.02632 0.02592 -1.04427 D36 2.07141 0.01849 0.00000 0.02435 0.02342 2.09482 Item Value Threshold Converged? Maximum Force 0.182695 0.000450 NO RMS Force 0.029914 0.000300 NO Maximum Displacement 0.207514 0.001800 NO RMS Displacement 0.063261 0.001200 NO Predicted change in Energy=-7.236188D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.040054 -3.925970 -1.160363 2 1 0 3.819019 -4.646813 -1.016005 3 1 0 2.133827 -4.029614 -0.616004 4 6 0 3.191097 -2.941886 -2.067849 5 1 0 4.103395 -2.861062 -2.622470 6 6 0 2.105197 -1.864930 -2.228536 7 1 0 2.513393 -0.904863 -1.973356 8 1 0 1.782723 -1.855851 -3.253223 9 6 0 0.906156 -2.132881 -1.286899 10 1 0 0.480121 -3.089893 -1.525998 11 1 0 0.167459 -1.367336 -1.431236 12 6 0 1.345521 -2.115625 0.200507 13 1 0 0.645194 -1.806840 0.949472 14 6 0 2.588321 -2.489628 0.562388 15 1 0 2.886280 -2.488696 1.592856 16 1 0 3.280093 -2.796141 -0.233755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071093 0.000000 3 H 1.062222 1.838697 0.000000 4 C 1.347133 2.099390 2.099721 0.000000 5 H 2.098209 2.418781 3.044768 1.070712 0.000000 6 C 2.502566 3.485152 2.699433 1.537801 2.267213 7 H 3.172604 4.077176 3.427907 2.148877 2.603108 8 H 3.200990 4.115958 3.435614 2.137311 2.606495 9 C 2.790108 3.857202 2.356878 2.546631 3.540669 10 H 2.717714 3.719184 2.108532 2.768556 3.792457 11 H 3.856394 4.925573 3.408655 3.467978 4.375140 12 C 2.828561 3.742326 2.225190 3.038799 4.016310 13 H 3.831118 4.690597 3.099591 4.107819 5.082254 14 C 2.288014 2.942683 1.991664 2.736060 3.546369 15 H 3.109600 3.511926 2.796368 3.701223 4.403294 16 H 1.480788 2.080226 1.726701 1.842027 2.527449 6 7 8 9 10 6 C 0.000000 7 H 1.073997 0.000000 8 H 1.074269 1.753943 0.000000 9 C 1.547959 2.135992 2.170609 0.000000 10 H 2.152898 3.018059 2.490570 1.074499 0.000000 11 H 2.153629 2.451771 2.483417 1.073575 1.753265 12 C 2.557383 2.748737 3.490971 1.551037 2.163084 13 H 3.497816 3.584223 4.354196 2.275030 2.793103 14 C 2.900502 2.991169 3.950892 2.525234 3.027570 15 H 3.949963 3.919878 5.010270 3.512902 3.984756 16 H 2.495333 2.681599 3.499064 2.680411 3.097745 11 12 13 14 15 11 H 0.000000 12 C 2.147172 0.000000 13 H 2.467623 1.070866 0.000000 14 C 3.330862 1.347363 2.095656 0.000000 15 H 4.218360 2.109918 2.429266 1.072681 0.000000 16 H 3.628213 2.096248 3.053102 1.098336 1.893705 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.045514 -1.061252 0.579775 2 1 0 -1.617026 -1.962455 0.671679 3 1 0 -0.153755 -0.955704 1.147173 4 6 0 -1.491676 -0.055654 -0.197709 5 1 0 -2.402131 -0.169615 -0.749530 6 6 0 -0.640692 1.211113 -0.387342 7 1 0 -0.364722 1.304910 -1.421030 8 1 0 -1.226578 2.062646 -0.094623 9 6 0 0.663034 1.140381 0.444207 10 1 0 0.410338 1.047780 1.484456 11 1 0 1.226360 2.041643 0.292699 12 6 0 1.539847 -0.063934 0.012302 13 1 0 2.604373 0.003033 0.107451 14 6 0 0.982517 -1.191182 -0.471519 15 1 0 1.590000 -2.027518 -0.758137 16 1 0 -0.111955 -1.221551 -0.558428 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8343854 3.8809440 2.5666091 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.5709109594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.578946542 A.U. after 13 cycles Convg = 0.6956D-08 -V/T = 2.0000 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 0.006821175 -0.034593118 -0.107044232 2 1 0.000439585 -0.002651847 0.002821848 3 1 0.003900811 -0.021428023 -0.012118939 4 6 -0.018756082 -0.034730908 -0.006189774 5 1 0.000428073 0.002872399 -0.002147982 6 6 0.008199927 -0.018780665 0.006980986 7 1 0.004193025 0.007800199 -0.000716523 8 1 -0.002810844 0.003593955 -0.007893897 9 6 0.014829829 0.008636378 0.017968317 10 1 -0.007171325 -0.005934456 -0.002295537 11 1 -0.006925532 0.002964428 -0.002490103 12 6 0.032604117 -0.006598383 -0.001458701 13 1 -0.005712294 -0.000466662 -0.001557064 14 6 -0.025084974 0.050225160 0.032735310 15 1 -0.000535476 0.001792212 0.003574599 16 1 -0.004420014 0.047299331 0.079831694 ------------------------------------------------------------------- Cartesian Forces: Max 0.107044232 RMS 0.025151219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.123440059 RMS 0.018529510 Search for a local minimum. Step number 2 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.27D-02 DEPred=-7.24D-02 R= 8.67D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9943D-01 Trust test= 8.67D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10341592 RMS(Int)= 0.02234656 Iteration 2 RMS(Cart)= 0.02748457 RMS(Int)= 0.00394819 Iteration 3 RMS(Cart)= 0.00020072 RMS(Int)= 0.00394570 Iteration 4 RMS(Cart)= 0.00000104 RMS(Int)= 0.00394570 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00394570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02407 0.00248 0.00413 0.00000 0.00413 2.02820 R2 2.00731 -0.00745 -0.02940 0.00000 -0.02940 1.97791 R3 2.54571 -0.02566 -0.03049 0.00000 -0.03706 2.50865 R4 2.79828 0.12344 0.42139 0.00000 0.42405 3.22234 R5 2.02335 0.00169 0.00269 0.00000 0.00269 2.02604 R6 2.90602 -0.00530 -0.00831 0.00000 -0.00950 2.89653 R7 2.02956 0.00840 0.01511 0.00000 0.01511 2.04467 R8 2.03008 0.00840 0.01614 0.00000 0.01614 2.04621 R9 2.92522 0.00779 0.03008 0.00000 0.03571 2.96093 R10 2.03051 0.00864 0.01700 0.00000 0.01700 2.04751 R11 2.02876 0.00721 0.01351 0.00000 0.01351 2.04228 R12 2.93104 0.01221 0.04171 0.00000 0.04287 2.97390 R13 2.02364 0.00251 0.00327 0.00000 0.00327 2.02692 R14 2.54615 -0.02231 -0.02962 0.00000 -0.03081 2.51533 R15 2.02707 0.00329 0.01013 0.00000 0.01013 2.03721 R16 2.07555 0.02700 0.10710 0.00000 0.10447 2.18003 A1 2.07799 -0.00806 -0.03282 0.00000 -0.03489 2.04309 A2 2.09541 0.00263 0.00202 0.00000 0.00322 2.09862 A3 1.88732 0.00848 0.01957 0.00000 0.02198 1.90930 A4 2.10849 0.00457 0.02819 0.00000 0.02197 2.13046 A5 1.46265 -0.00980 0.00623 0.00000 0.01004 1.47269 A6 1.41617 0.01813 0.07494 0.00000 0.06234 1.47852 A7 2.09395 0.00331 0.00960 0.00000 0.01304 2.10699 A8 2.09763 0.00407 0.00413 0.00000 -0.00409 2.09354 A9 2.08826 -0.00769 -0.01531 0.00000 -0.01110 2.07716 A10 1.91009 0.00118 -0.00109 0.00000 -0.00431 1.90578 A11 1.89395 -0.00870 -0.03337 0.00000 -0.03463 1.85931 A12 1.94141 0.01321 0.06154 0.00000 0.06673 2.00814 A13 1.91046 0.00016 -0.00035 0.00000 0.00049 1.91095 A14 1.88032 -0.01483 -0.06063 0.00000 -0.05849 1.82183 A15 1.92749 0.00893 0.03371 0.00000 0.02925 1.95674 A16 1.90280 -0.00524 -0.01567 0.00000 -0.01459 1.88821 A17 1.90473 -0.00100 -0.01181 0.00000 -0.01654 1.88818 A18 1.94122 0.01413 0.06116 0.00000 0.06708 2.00830 A19 1.90962 -0.00039 -0.00203 0.00000 -0.00175 1.90787 A20 1.91306 0.00178 0.00485 0.00000 -0.00064 1.91242 A21 1.89221 -0.00942 -0.03685 0.00000 -0.03517 1.85704 A22 2.08135 -0.01271 -0.02609 0.00000 -0.02398 2.05737 A23 2.11270 0.01528 0.03660 0.00000 0.03251 2.14521 A24 2.08912 -0.00258 -0.01056 0.00000 -0.00871 2.08041 A25 2.11062 0.01149 0.03246 0.00000 0.03632 2.14694 A26 2.05300 -0.02709 -0.08278 0.00000 -0.09046 1.96254 A27 2.11956 0.01559 0.05032 0.00000 0.05409 2.17365 A28 2.17052 0.04365 0.17668 0.00000 0.16950 2.34002 D1 -0.03501 0.00218 0.00666 0.00000 0.00635 -0.02865 D2 -3.08854 0.00660 0.02943 0.00000 0.03185 -3.05670 D3 -3.12124 0.02069 0.11738 0.00000 0.11455 -3.00669 D4 0.10841 0.02511 0.14015 0.00000 0.14004 0.24845 D5 1.81310 0.02208 0.07056 0.00000 0.06755 1.88065 D6 -1.24044 0.02651 0.09333 0.00000 0.09304 -1.14739 D7 -2.06556 -0.00447 -0.03634 0.00000 -0.03920 -2.10477 D8 0.00424 -0.01557 -0.06792 0.00000 -0.07147 -0.06723 D9 2.14347 -0.01248 -0.05834 0.00000 -0.06368 2.07979 D10 2.03951 0.00952 0.04417 0.00000 0.04107 2.08058 D11 -2.15988 0.00524 0.02297 0.00000 0.01941 -2.14046 D12 -0.03615 0.01897 0.08164 0.00000 0.07569 0.03954 D13 -1.01431 0.01338 0.06577 0.00000 0.06491 -0.94940 D14 1.06948 0.00910 0.04457 0.00000 0.04326 1.11274 D15 -3.08997 0.02282 0.10324 0.00000 0.09954 -2.99044 D16 -1.04987 -0.00065 -0.00534 0.00000 -0.01049 -1.06036 D17 -3.13475 0.00352 0.01369 0.00000 0.00939 -3.12536 D18 1.06161 0.00708 0.02882 0.00000 0.02278 1.08439 D19 3.13991 -0.00055 -0.00336 0.00000 -0.00520 3.13472 D20 1.05503 0.00362 0.01567 0.00000 0.01468 1.06971 D21 -1.03180 0.00719 0.03080 0.00000 0.02807 -1.00372 D22 1.05421 0.00312 0.01402 0.00000 0.01365 1.06786 D23 -1.03067 0.00730 0.03305 0.00000 0.03352 -0.99715 D24 -3.11750 0.01086 0.04819 0.00000 0.04692 -3.07058 D25 2.62015 0.00298 0.00430 0.00000 -0.00182 2.61832 D26 -0.52825 0.00189 -0.00931 0.00000 -0.01649 -0.54474 D27 -1.55759 0.00670 0.02641 0.00000 0.02449 -1.53311 D28 1.57719 0.00561 0.01279 0.00000 0.00982 1.58701 D29 0.52588 0.00165 0.00456 0.00000 0.00172 0.52761 D30 -2.62252 0.00056 -0.00905 0.00000 -0.01294 -2.63546 D31 -3.12809 0.00568 0.02701 0.00000 0.02463 -3.10346 D32 0.01101 0.00429 0.02201 0.00000 0.01607 0.02708 D33 0.00666 0.00455 0.01333 0.00000 0.00972 0.01638 D34 -3.13742 0.00315 0.00834 0.00000 0.00116 -3.13626 D35 -1.04427 0.01363 0.05185 0.00000 0.04965 -0.99462 D36 2.09482 0.01222 0.04683 0.00000 0.04091 2.13573 Item Value Threshold Converged? Maximum Force 0.123440 0.000450 NO RMS Force 0.018530 0.000300 NO Maximum Displacement 0.412411 0.001800 NO RMS Displacement 0.125378 0.001200 NO Predicted change in Energy=-3.679295D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.105655 -3.987464 -1.300037 2 1 0 3.911729 -4.685282 -1.176665 3 1 0 2.197972 -4.221246 -0.834242 4 6 0 3.219520 -2.978833 -2.155612 5 1 0 4.123638 -2.832859 -2.713048 6 6 0 2.111810 -1.923273 -2.246016 7 1 0 2.522510 -0.954260 -1.994934 8 1 0 1.775167 -1.917307 -3.275147 9 6 0 0.927075 -2.116666 -1.239020 10 1 0 0.463199 -3.074456 -1.442537 11 1 0 0.207968 -1.327977 -1.408792 12 6 0 1.324523 -2.035841 0.281539 13 1 0 0.589007 -1.674688 0.973674 14 6 0 2.515167 -2.416309 0.739056 15 1 0 2.777230 -2.393714 1.784517 16 1 0 3.215680 -2.777855 -0.103207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073278 0.000000 3 H 1.046665 1.808189 0.000000 4 C 1.327520 2.085536 2.081627 0.000000 5 H 2.089498 2.415957 3.027494 1.072135 0.000000 6 C 2.478606 3.465821 2.698372 1.532775 2.256749 7 H 3.165954 4.064483 3.482202 2.147216 2.570687 8 H 3.155441 4.078016 3.383034 2.113374 2.582538 9 C 2.872250 3.938253 2.491642 2.615105 3.592172 10 H 2.799369 3.815470 2.166700 2.848671 3.882188 11 H 3.934627 5.004321 3.558262 3.514613 4.392974 12 C 3.079390 3.979891 2.604587 3.227995 4.175863 13 H 4.105144 4.972737 3.513159 4.291017 5.237069 14 C 2.641042 3.281556 2.415301 3.031774 3.831151 15 H 3.487460 3.912413 3.245507 4.007818 4.715269 16 H 1.705187 2.296753 1.911419 2.062226 2.763817 6 7 8 9 10 6 C 0.000000 7 H 1.081990 0.000000 8 H 1.082808 1.767746 0.000000 9 C 1.566856 2.113765 2.214682 0.000000 10 H 2.165345 3.006848 2.533518 1.083496 0.000000 11 H 2.163316 2.416677 2.507330 1.080726 1.765353 12 C 2.649722 2.790577 3.587080 1.573721 2.189301 13 H 3.570313 3.615257 4.417955 2.281590 2.795220 14 C 3.052285 3.100378 4.112230 2.554332 3.066445 15 H 4.112092 4.052303 5.179894 3.555504 4.028900 16 H 2.557434 2.717464 3.588429 2.639120 3.075375 11 12 13 14 15 11 H 0.000000 12 C 2.145922 0.000000 13 H 2.437528 1.072598 0.000000 14 C 3.334799 1.331057 2.077291 0.000000 15 H 4.234870 2.120702 2.441881 1.078043 0.000000 16 H 3.585112 2.067629 3.045662 1.153620 1.975678 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.189150 -1.089591 0.552841 2 1 0 -1.742592 -2.008496 0.588082 3 1 0 -0.438707 -0.957890 1.270476 4 6 0 -1.576078 -0.106433 -0.250898 5 1 0 -2.427080 -0.225883 -0.891990 6 6 0 -0.719999 1.158451 -0.379732 7 1 0 -0.399318 1.267790 -1.407308 8 1 0 -1.357692 1.990885 -0.109781 9 6 0 0.612492 1.144723 0.444475 10 1 0 0.360312 1.043728 1.493364 11 1 0 1.116118 2.087898 0.287156 12 6 0 1.636451 0.020997 0.037847 13 1 0 2.681530 0.223159 0.169781 14 6 0 1.259054 -1.164638 -0.434969 15 1 0 1.957487 -1.947849 -0.681845 16 1 0 0.113317 -1.254400 -0.535313 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9164584 3.3447453 2.3344443 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7449390132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.634376848 A.U. after 13 cycles Convg = 0.6598D-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 0.022988457 -0.022555916 -0.065287363 2 1 0.000047600 -0.002252756 0.001390295 3 1 -0.010991874 -0.003950385 0.011080847 4 6 -0.017543943 -0.009318087 0.013600404 5 1 0.000014841 0.003607264 -0.000577108 6 6 0.006673555 -0.003319279 0.007979664 7 1 0.006013360 0.002743372 -0.006268493 8 1 -0.007605759 0.006023607 0.000336165 9 6 0.011460829 -0.000233972 0.013735997 10 1 -0.005991492 0.000699111 0.002013165 11 1 -0.003054395 -0.001247733 -0.004482986 12 6 0.015083590 -0.007871560 -0.009124357 13 1 -0.007103866 0.000082635 -0.003753851 14 6 0.007562422 0.006870442 -0.033082201 15 1 0.001017027 0.001039622 -0.004734493 16 1 -0.018570351 0.029683635 0.077174314 ------------------------------------------------------------------- Cartesian Forces: Max 0.077174314 RMS 0.018079278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049866156 RMS 0.008419102 Search for a local minimum. Step number 3 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Eigenvalues --- 0.00474 0.00738 0.01036 0.01306 0.01535 Eigenvalues --- 0.02022 0.02869 0.03536 0.04536 0.05310 Eigenvalues --- 0.05608 0.05887 0.06904 0.09133 0.09523 Eigenvalues --- 0.09561 0.11152 0.11925 0.12650 0.15148 Eigenvalues --- 0.15671 0.15989 0.16067 0.16164 0.18759 Eigenvalues --- 0.20124 0.22206 0.27312 0.28096 0.28321 Eigenvalues --- 0.36977 0.37144 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.40930 Eigenvalues --- 0.51230 0.522771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.55114149D-02 EMin= 4.74068288D-03 Quartic linear search produced a step of 0.59357. Iteration 1 RMS(Cart)= 0.07237158 RMS(Int)= 0.02794049 Iteration 2 RMS(Cart)= 0.02942421 RMS(Int)= 0.00500192 Iteration 3 RMS(Cart)= 0.00452853 RMS(Int)= 0.00340378 Iteration 4 RMS(Cart)= 0.00002330 RMS(Int)= 0.00340376 Iteration 5 RMS(Cart)= 0.00000013 RMS(Int)= 0.00340376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02820 0.00166 0.00245 0.00374 0.00619 2.03439 R2 1.97791 0.01535 -0.01745 0.06303 0.04558 2.02349 R3 2.50865 -0.00915 -0.02200 -0.00255 -0.02864 2.48001 R4 3.22234 0.04987 0.25170 0.20730 0.45979 3.68213 R5 2.02604 0.00080 0.00160 0.00127 0.00287 2.02891 R6 2.89653 -0.00282 -0.00564 -0.00762 -0.01319 2.88333 R7 2.04467 0.00328 0.00897 0.00398 0.01295 2.05761 R8 2.04621 0.00208 0.00958 -0.00043 0.00914 2.05536 R9 2.96093 -0.00458 0.02120 -0.03413 -0.00860 2.95233 R10 2.04751 0.00157 0.01009 -0.00253 0.00756 2.05507 R11 2.04228 0.00183 0.00802 -0.00028 0.00774 2.05002 R12 2.97390 -0.01393 0.02544 -0.08801 -0.06171 2.91219 R13 2.02692 0.00248 0.00194 0.00665 0.00859 2.03551 R14 2.51533 -0.00915 -0.01829 -0.00906 -0.02866 2.48667 R15 2.03721 -0.00432 0.00601 -0.01901 -0.01300 2.02420 R16 2.18003 -0.03576 0.06201 -0.14695 -0.08732 2.09271 A1 2.04309 -0.00265 -0.02071 -0.01232 -0.03369 2.00940 A2 2.09862 0.00574 0.00191 0.03158 0.03509 2.13372 A3 1.90930 0.00572 0.01305 0.01595 0.03235 1.94165 A4 2.13046 -0.00282 0.01304 -0.01092 -0.00102 2.12944 A5 1.47269 -0.00697 0.00596 -0.05006 -0.03866 1.43403 A6 1.47852 -0.00103 0.03700 -0.01994 0.00287 1.48139 A7 2.10699 -0.00103 0.00774 -0.01803 -0.00853 2.09846 A8 2.09354 0.01001 -0.00243 0.07467 0.06729 2.16083 A9 2.07716 -0.00903 -0.00659 -0.05721 -0.06119 2.01597 A10 1.90578 -0.00190 -0.00256 -0.02424 -0.03127 1.87451 A11 1.85931 0.00576 -0.02056 0.06321 0.04372 1.90303 A12 2.00814 -0.00239 0.03961 -0.01005 0.03358 2.04172 A13 1.91095 -0.00287 0.00029 -0.03679 -0.03537 1.87558 A14 1.82183 0.00509 -0.03472 0.07819 0.04525 1.86708 A15 1.95674 -0.00404 0.01736 -0.07463 -0.06142 1.89532 A16 1.88821 0.00271 -0.00866 0.04604 0.03776 1.92597 A17 1.88818 -0.00072 -0.00982 -0.01731 -0.03073 1.85745 A18 2.00830 -0.00015 0.03982 -0.01615 0.02851 2.03680 A19 1.90787 -0.00277 -0.00104 -0.03658 -0.03688 1.87099 A20 1.91242 -0.00004 -0.00038 -0.00601 -0.01239 1.90003 A21 1.85704 0.00068 -0.02088 0.02659 0.00750 1.86454 A22 2.05737 -0.01104 -0.01423 -0.05553 -0.06718 1.99019 A23 2.14521 0.00696 0.01930 0.01447 0.02871 2.17392 A24 2.08041 0.00409 -0.00517 0.04104 0.03821 2.11862 A25 2.14694 0.00194 0.02156 -0.01578 0.00983 2.15677 A26 1.96254 -0.00067 -0.05370 0.06240 0.00046 1.96300 A27 2.17365 -0.00126 0.03211 -0.04670 -0.01057 2.16307 A28 2.34002 0.00585 0.10061 0.00009 0.09357 2.43359 D1 -0.02865 0.00169 0.00377 0.01436 0.01807 -0.01059 D2 -3.05670 0.00283 0.01890 0.02398 0.04564 -3.01105 D3 -3.00669 -0.00010 0.06799 -0.04612 0.01827 -2.98842 D4 0.24845 0.00104 0.08312 -0.03650 0.04585 0.29430 D5 1.88065 0.00835 0.04009 0.02461 0.06254 1.94319 D6 -1.14739 0.00948 0.05523 0.03423 0.09011 -1.05728 D7 -2.10477 -0.00349 -0.02327 -0.11764 -0.14261 -2.24738 D8 -0.06723 -0.00833 -0.04242 -0.14692 -0.19080 -0.25803 D9 2.07979 -0.00980 -0.03780 -0.14578 -0.18524 1.89455 D10 2.08058 0.00508 0.02438 0.05815 0.07911 2.15969 D11 -2.14046 0.00388 0.01152 0.03702 0.04425 -2.09621 D12 0.03954 0.00145 0.04493 -0.01784 0.02239 0.06193 D13 -0.94940 0.00570 0.03853 0.06525 0.10255 -0.84685 D14 1.11274 0.00450 0.02568 0.04412 0.06770 1.18044 D15 -2.99044 0.00208 0.05908 -0.01075 0.04584 -2.94460 D16 -1.06036 -0.00028 -0.00623 0.01248 0.00251 -1.05785 D17 -3.12536 0.00191 0.00557 0.04011 0.04319 -3.08217 D18 1.08439 0.00166 0.01352 0.02886 0.03816 1.12255 D19 3.13472 -0.00005 -0.00308 -0.00533 -0.01107 3.12365 D20 1.06971 0.00214 0.00871 0.02230 0.02961 1.09933 D21 -1.00372 0.00188 0.01666 0.01105 0.02459 -0.97914 D22 1.06786 0.00238 0.00810 0.02980 0.03637 1.10423 D23 -0.99715 0.00457 0.01990 0.05743 0.07705 -0.92010 D24 -3.07058 0.00432 0.02785 0.04618 0.07202 -2.99856 D25 2.61832 0.00049 -0.00108 0.00051 -0.00388 2.61444 D26 -0.54474 0.00116 -0.00979 0.00004 -0.01463 -0.55938 D27 -1.53311 0.00392 0.01453 0.04484 0.05781 -1.47530 D28 1.58701 0.00459 0.00583 0.04437 0.04706 1.63407 D29 0.52761 0.00101 0.00102 0.01331 0.01219 0.53980 D30 -2.63546 0.00167 -0.00768 0.01283 0.00145 -2.63402 D31 -3.10346 0.00022 0.01462 -0.00732 0.00796 -3.09550 D32 0.02708 0.00094 0.00954 -0.01485 -0.00807 0.01902 D33 0.01638 0.00072 0.00577 -0.00893 -0.00477 0.01161 D34 -3.13626 0.00144 0.00069 -0.01647 -0.02080 3.12613 D35 -0.99462 0.00323 0.02947 0.08019 0.11194 -0.88268 D36 2.13573 0.00399 0.02428 0.07276 0.09600 2.23173 Item Value Threshold Converged? Maximum Force 0.049866 0.000450 NO RMS Force 0.008419 0.000300 NO Maximum Displacement 0.324036 0.001800 NO RMS Displacement 0.096866 0.001200 NO Predicted change in Energy=-1.764567D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.182842 -4.065654 -1.402786 2 1 0 4.018407 -4.738376 -1.312016 3 1 0 2.281787 -4.392719 -0.925601 4 6 0 3.212110 -3.014472 -2.187939 5 1 0 4.092062 -2.792598 -2.761686 6 6 0 2.119478 -1.950046 -2.222568 7 1 0 2.593586 -0.990143 -2.024115 8 1 0 1.699245 -1.905515 -3.224765 9 6 0 0.949668 -2.101465 -1.198162 10 1 0 0.424011 -3.039565 -1.360343 11 1 0 0.249719 -1.300533 -1.411285 12 6 0 1.317008 -1.987693 0.294152 13 1 0 0.528193 -1.590842 0.911015 14 6 0 2.466503 -2.366201 0.810835 15 1 0 2.690269 -2.317616 1.857238 16 1 0 3.162961 -2.764593 0.047556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076552 0.000000 3 H 1.070784 1.812359 0.000000 4 C 1.312366 2.095043 2.087718 0.000000 5 H 2.072188 2.427555 3.034583 1.073653 0.000000 6 C 2.505710 3.494256 2.770401 1.525794 2.211703 7 H 3.192497 4.072647 3.589077 2.123044 2.457292 8 H 3.191687 4.130645 3.436815 2.143257 2.593633 9 C 2.981103 4.047644 2.664334 2.632847 3.577278 10 H 2.943774 3.975925 2.339093 2.908443 3.934381 11 H 4.031026 5.102120 3.731863 3.509492 4.337446 12 C 3.267852 4.176553 2.864044 3.287319 4.205585 13 H 4.304129 5.199080 3.781371 4.339775 5.256816 14 C 2.881215 3.541485 2.675090 3.157346 3.948058 15 H 3.731759 4.203356 3.495297 4.137800 4.850267 16 H 1.948499 2.544807 2.091482 2.249954 2.959029 6 7 8 9 10 6 C 0.000000 7 H 1.088841 0.000000 8 H 1.087648 1.754797 0.000000 9 C 1.562304 2.149350 2.169651 0.000000 10 H 2.192053 3.057414 2.527521 1.087497 0.000000 11 H 2.139170 2.442461 2.399133 1.084824 1.748487 12 C 2.641828 2.828271 3.540570 1.541065 2.154352 13 H 3.532783 3.638911 4.309879 2.210656 2.696056 14 C 3.081420 3.153827 4.133641 2.531194 3.056012 15 H 4.135907 4.103222 5.194103 3.523049 4.001245 16 H 2.627891 2.786518 3.686267 2.624923 3.091866 11 12 13 14 15 11 H 0.000000 12 C 2.125984 0.000000 13 H 2.356884 1.077144 0.000000 14 C 3.314755 1.315891 2.090040 0.000000 15 H 4.204043 2.106640 2.469435 1.071163 0.000000 16 H 3.571928 2.017902 3.010856 1.107413 1.923064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401425 -1.050045 0.519388 2 1 0 -2.028327 -1.924755 0.490362 3 1 0 -0.699242 -1.020432 1.327250 4 6 0 -1.603070 -0.017528 -0.265183 5 1 0 -2.408878 -0.026862 -0.974632 6 6 0 -0.647154 1.166880 -0.372185 7 1 0 -0.366792 1.265462 -1.419683 8 1 0 -1.174326 2.074966 -0.088554 9 6 0 0.679232 1.083709 0.449141 10 1 0 0.461699 1.001849 1.511510 11 1 0 1.192875 2.027300 0.298646 12 6 0 1.668513 -0.030517 0.055814 13 1 0 2.701675 0.217877 0.232209 14 6 0 1.317875 -1.206203 -0.419986 15 1 0 2.016889 -1.984519 -0.650191 16 1 0 0.220598 -1.308654 -0.528853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9924664 3.1026915 2.2247110 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6423599209 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.662680192 A.U. after 11 cycles Convg = 0.8695D-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 0.000306878 -0.028506683 -0.026998894 2 1 -0.000573942 0.001040794 -0.002675796 3 1 0.002073095 0.004564829 0.007465187 4 6 -0.005544442 0.008105736 0.004800680 5 1 0.001453873 0.001487898 0.000217199 6 6 -0.000399827 -0.002108546 0.002828110 7 1 -0.000383956 -0.001252058 -0.001900688 8 1 0.000001221 0.001395651 0.000676353 9 6 0.005700785 0.002233278 0.003979725 10 1 0.000010556 0.000927987 -0.001115336 11 1 -0.001610953 -0.001605158 -0.001713976 12 6 -0.007767208 0.001295269 -0.004599870 13 1 0.000116256 -0.001129910 0.000645231 14 6 0.008602345 -0.001985639 -0.026359951 15 1 0.002548663 0.000694765 -0.000760989 16 1 -0.004533341 0.014841786 0.045513017 ------------------------------------------------------------------- Cartesian Forces: Max 0.045513017 RMS 0.010222859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023673867 RMS 0.004261970 Search for a local minimum. Step number 4 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.83D-02 DEPred=-1.76D-02 R= 1.60D+00 SS= 1.41D+00 RLast= 6.72D-01 DXNew= 8.4853D-01 2.0165D+00 Trust test= 1.60D+00 RLast= 6.72D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00464 0.00672 0.01011 0.01300 0.01560 Eigenvalues --- 0.02030 0.02681 0.03361 0.04358 0.04949 Eigenvalues --- 0.05308 0.05708 0.06637 0.07363 0.09857 Eigenvalues --- 0.09867 0.10290 0.11780 0.12172 0.13375 Eigenvalues --- 0.15779 0.16015 0.16401 0.16614 0.18305 Eigenvalues --- 0.20247 0.22074 0.27289 0.28163 0.28354 Eigenvalues --- 0.37010 0.37210 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37367 0.41419 Eigenvalues --- 0.51221 0.534531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.22901930D-02 EMin= 4.63605774D-03 Quartic linear search produced a step of 0.76517. Iteration 1 RMS(Cart)= 0.05061210 RMS(Int)= 0.03367697 Iteration 2 RMS(Cart)= 0.03494099 RMS(Int)= 0.00638880 Iteration 3 RMS(Cart)= 0.00697620 RMS(Int)= 0.00312786 Iteration 4 RMS(Cart)= 0.00002277 RMS(Int)= 0.00312784 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00312784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03439 -0.00132 0.00473 -0.00829 -0.00356 2.03083 R2 2.02349 0.00019 0.03487 -0.02489 0.00998 2.03347 R3 2.48001 0.00569 -0.02191 0.02626 0.00170 2.48171 R4 3.68213 0.02367 0.35182 0.11199 0.46309 4.14521 R5 2.02891 0.00138 0.00219 0.00500 0.00720 2.03611 R6 2.88333 -0.00133 -0.01010 -0.01003 -0.01977 2.86356 R7 2.05761 -0.00162 0.00991 -0.01163 -0.00173 2.05589 R8 2.05536 -0.00057 0.00700 -0.00501 0.00199 2.05735 R9 2.95233 -0.00446 -0.00658 -0.02256 -0.02586 2.92647 R10 2.05507 -0.00064 0.00579 -0.00448 0.00131 2.05638 R11 2.05002 0.00019 0.00593 -0.00137 0.00456 2.05458 R12 2.91219 -0.00534 -0.04722 -0.00144 -0.04714 2.86505 R13 2.03551 -0.00013 0.00657 -0.00434 0.00223 2.03774 R14 2.48667 0.00474 -0.02193 0.02715 0.00471 2.49138 R15 2.02420 -0.00018 -0.00995 0.00656 -0.00339 2.02081 R16 2.09271 -0.02165 -0.06681 -0.02823 -0.09710 1.99561 A1 2.00940 0.00075 -0.02578 0.01693 -0.00927 2.00013 A2 2.13372 0.00123 0.02685 -0.02491 0.00267 2.13638 A3 1.94165 0.00330 0.02475 0.01619 0.04545 1.98710 A4 2.12944 -0.00126 -0.00078 0.02189 0.01617 2.14561 A5 1.43403 -0.00331 -0.02958 -0.05631 -0.08039 1.35364 A6 1.48139 -0.00463 0.00220 -0.03885 -0.04689 1.43450 A7 2.09846 -0.00143 -0.00653 -0.00723 -0.01339 2.08507 A8 2.16083 0.00379 0.05149 0.00817 0.05765 2.21849 A9 2.01597 -0.00220 -0.04682 0.00610 -0.04024 1.97574 A10 1.87451 0.00054 -0.02393 0.01732 -0.01125 1.86326 A11 1.90303 -0.00021 0.03345 -0.02470 0.01016 1.91319 A12 2.04172 -0.00016 0.02569 -0.00026 0.02926 2.07098 A13 1.87558 -0.00084 -0.02706 -0.00239 -0.02827 1.84731 A14 1.86708 0.00109 0.03462 -0.01338 0.02101 1.88809 A15 1.89532 -0.00046 -0.04700 0.02330 -0.02623 1.86909 A16 1.92597 -0.00157 0.02889 -0.02996 0.00013 1.92610 A17 1.85745 0.00105 -0.02351 0.01813 -0.00836 1.84909 A18 2.03680 -0.00072 0.02181 -0.02105 0.00298 2.03978 A19 1.87099 -0.00102 -0.02822 -0.00257 -0.03030 1.84069 A20 1.90003 0.00178 -0.00948 0.01994 0.00654 1.90657 A21 1.86454 0.00047 0.00574 0.01828 0.02564 1.89018 A22 1.99019 0.00125 -0.05141 0.04106 -0.00800 1.98218 A23 2.17392 -0.00110 0.02197 -0.01805 -0.00063 2.17329 A24 2.11862 -0.00014 0.02924 -0.02282 0.00854 2.12716 A25 2.15677 -0.00062 0.00752 -0.02334 -0.01213 2.14464 A26 1.96300 0.00562 0.00035 0.07668 0.06808 2.03109 A27 2.16307 -0.00499 -0.00809 -0.05434 -0.05870 2.10438 A28 2.43359 -0.00441 0.07159 -0.03921 0.01944 2.45303 D1 -0.01059 0.00027 0.01383 -0.00101 0.01361 0.00303 D2 -3.01105 -0.00091 0.03492 -0.06382 -0.02596 -3.03701 D3 -2.98842 -0.00532 0.01398 -0.10903 -0.09794 -3.08636 D4 0.29430 -0.00650 0.03508 -0.17184 -0.13751 0.15679 D5 1.94319 0.00143 0.04785 -0.01065 0.03823 1.98142 D6 -1.05728 0.00025 0.06895 -0.07345 -0.00134 -1.05862 D7 -2.24738 -0.00393 -0.10912 -0.16641 -0.27616 -2.52353 D8 -0.25803 -0.00426 -0.14600 -0.16839 -0.31728 -0.57531 D9 1.89455 -0.00387 -0.14174 -0.12604 -0.26525 1.62931 D10 2.15969 0.00157 0.06053 0.03740 0.09544 2.25513 D11 -2.09621 0.00076 0.03386 0.03110 0.06140 -2.03481 D12 0.06193 -0.00016 0.01713 0.04162 0.05684 0.11878 D13 -0.84685 0.00041 0.07847 -0.02171 0.05656 -0.79028 D14 1.18044 -0.00040 0.05180 -0.02801 0.02252 1.20296 D15 -2.94460 -0.00132 0.03507 -0.01749 0.01797 -2.92663 D16 -1.05785 0.00097 0.00192 0.04180 0.04124 -1.01661 D17 -3.08217 0.00239 0.03305 0.05000 0.08131 -3.00087 D18 1.12255 0.00146 0.02920 0.02622 0.05282 1.17537 D19 3.12365 -0.00047 -0.00847 0.02978 0.01906 -3.14048 D20 1.09933 0.00095 0.02266 0.03797 0.05913 1.15845 D21 -0.97914 0.00003 0.01881 0.01419 0.03063 -0.94850 D22 1.10423 0.00018 0.02783 0.02786 0.05444 1.15866 D23 -0.92010 0.00160 0.05896 0.03606 0.09450 -0.82559 D24 -2.99856 0.00068 0.05511 0.01228 0.06601 -2.93255 D25 2.61444 0.00155 -0.00297 0.00568 0.00008 2.61452 D26 -0.55938 0.00195 -0.01120 0.01233 -0.00290 -0.56227 D27 -1.47530 0.00037 0.04423 -0.03444 0.00833 -1.46696 D28 1.63407 0.00077 0.03601 -0.02780 0.00535 1.63942 D29 0.53980 0.00031 0.00933 -0.01798 -0.01039 0.52941 D30 -2.63402 0.00071 0.00111 -0.01133 -0.01337 -2.64738 D31 -3.09550 -0.00069 0.00609 -0.02446 -0.01707 -3.11257 D32 0.01902 -0.00006 -0.00617 -0.06510 -0.07403 -0.05501 D33 0.01161 -0.00024 -0.00365 -0.01623 -0.02059 -0.00898 D34 3.12613 0.00039 -0.01591 -0.05688 -0.07755 3.04858 D35 -0.88268 0.00126 0.08565 0.17114 0.25945 -0.62323 D36 2.23173 0.00197 0.07346 0.13090 0.20467 2.43640 Item Value Threshold Converged? Maximum Force 0.023674 0.000450 NO RMS Force 0.004262 0.000300 NO Maximum Displacement 0.342591 0.001800 NO RMS Displacement 0.079919 0.001200 NO Predicted change in Energy=-1.029750D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.208795 -4.153501 -1.505485 2 1 0 4.055386 -4.815354 -1.493307 3 1 0 2.355420 -4.507607 -0.953873 4 6 0 3.202576 -3.031234 -2.187501 5 1 0 4.071508 -2.755130 -2.761651 6 6 0 2.126794 -1.964044 -2.182097 7 1 0 2.627182 -1.015164 -2.000918 8 1 0 1.686990 -1.883351 -3.174735 9 6 0 0.957272 -2.093509 -1.175277 10 1 0 0.431201 -3.034235 -1.325068 11 1 0 0.244950 -1.317136 -1.443463 12 6 0 1.297865 -1.940076 0.294101 13 1 0 0.492482 -1.530985 0.882986 14 6 0 2.443678 -2.301179 0.837103 15 1 0 2.646640 -2.204517 1.882575 16 1 0 3.139113 -2.771008 0.196141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074669 0.000000 3 H 1.076066 1.809857 0.000000 4 C 1.313267 2.095775 2.102187 0.000000 5 H 2.068253 2.419397 3.046998 1.077462 0.000000 6 C 2.534216 3.510536 2.833816 1.515331 2.177984 7 H 3.229998 4.091317 3.656134 2.104858 2.385848 8 H 3.202478 4.127122 3.502249 2.142257 2.572268 9 C 3.069521 4.136169 2.798519 2.635396 3.557076 10 H 3.000056 4.041708 2.451781 2.902468 3.923456 11 H 4.102828 5.172952 3.856538 3.498467 4.295112 12 C 3.433572 4.366460 3.044352 3.313141 4.206546 13 H 4.467745 5.397048 3.962936 4.361565 5.252746 14 C 3.082892 3.788072 2.843187 3.202677 3.975794 15 H 3.948862 4.494175 3.665306 4.190232 4.888994 16 H 2.193553 2.805911 2.225417 2.398644 3.101314 6 7 8 9 10 6 C 0.000000 7 H 1.087928 0.000000 8 H 1.088701 1.736535 0.000000 9 C 1.548621 2.152465 2.138804 0.000000 10 H 2.180560 3.058717 2.514519 1.088188 0.000000 11 H 2.122594 2.465151 2.323226 1.087236 1.731224 12 C 2.611370 2.808854 3.491054 1.516120 2.137756 13 H 3.500464 3.624903 4.244539 2.183784 2.671894 14 C 3.054447 3.121198 4.103901 2.510419 3.043423 15 H 4.104829 4.061583 5.157563 3.495246 3.985671 16 H 2.707766 2.858694 3.776162 2.664625 3.117075 11 12 13 14 15 11 H 0.000000 12 C 2.125045 0.000000 13 H 2.349334 1.078324 0.000000 14 C 3.317187 1.318383 2.098206 0.000000 15 H 4.197391 2.100564 2.468445 1.069368 0.000000 16 H 3.630183 2.022434 3.002344 1.056031 1.845942 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.588419 -0.979382 0.520292 2 1 0 -2.310130 -1.772873 0.453824 3 1 0 -0.893760 -1.072937 1.336756 4 6 0 -1.594797 0.048115 -0.297558 5 1 0 -2.348162 0.109679 -1.065396 6 6 0 -0.563604 1.155182 -0.382836 7 1 0 -0.277267 1.237206 -1.429196 8 1 0 -1.026524 2.106481 -0.125920 9 6 0 0.727699 1.034152 0.463400 10 1 0 0.481323 0.948657 1.519877 11 1 0 1.241777 1.986770 0.361789 12 6 0 1.694053 -0.071025 0.084768 13 1 0 2.724395 0.165486 0.297465 14 6 0 1.336728 -1.235860 -0.418831 15 1 0 2.039365 -2.007303 -0.652768 16 1 0 0.299024 -1.408258 -0.511841 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0854925 2.9280716 2.1654263 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4981003237 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.675971527 A.U. after 11 cycles Convg = 0.4948D-08 -V/T = 2.0015 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 -0.004465382 -0.014813548 -0.009098925 2 1 0.000287410 0.000913607 -0.003753534 3 1 0.002078841 0.004547645 0.001790992 4 6 0.001205611 0.004251022 0.001368488 5 1 0.000173072 -0.001780620 0.000213200 6 6 -0.001530616 0.002534972 -0.000437897 7 1 -0.001531309 -0.000119190 0.001253262 8 1 0.002697476 -0.002043530 -0.000858770 9 6 -0.002294043 -0.001153098 -0.004653617 10 1 0.001491392 -0.000685402 -0.000968150 11 1 0.000174303 -0.000479107 0.001637937 12 6 -0.002128307 0.001372932 0.001903295 13 1 0.003714937 0.000487052 0.002222367 14 6 -0.016033396 0.003347717 -0.000198141 15 1 0.001084369 0.001146980 0.001845741 16 1 0.015075642 0.002472568 0.007733750 ------------------------------------------------------------------- Cartesian Forces: Max 0.016033396 RMS 0.004668963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011520253 RMS 0.002584751 Search for a local minimum. Step number 5 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.33D-02 DEPred=-1.03D-02 R= 1.29D+00 SS= 1.41D+00 RLast= 8.42D-01 DXNew= 1.4270D+00 2.5265D+00 Trust test= 1.29D+00 RLast= 8.42D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00459 0.00590 0.00997 0.01338 0.01585 Eigenvalues --- 0.02061 0.02647 0.03192 0.03319 0.04421 Eigenvalues --- 0.05254 0.05588 0.06044 0.06982 0.09878 Eigenvalues --- 0.10109 0.10186 0.11784 0.12537 0.13625 Eigenvalues --- 0.15918 0.15980 0.16491 0.17677 0.18399 Eigenvalues --- 0.20116 0.21645 0.27284 0.28154 0.28408 Eigenvalues --- 0.37186 0.37206 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37793 0.45793 Eigenvalues --- 0.51254 0.538061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.02490146D-03 EMin= 4.59344662D-03 Quartic linear search produced a step of 0.38190. Iteration 1 RMS(Cart)= 0.05199148 RMS(Int)= 0.01028308 Iteration 2 RMS(Cart)= 0.01245395 RMS(Int)= 0.00141123 Iteration 3 RMS(Cart)= 0.00003793 RMS(Int)= 0.00141072 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00141072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03083 -0.00038 -0.00136 0.00015 -0.00120 2.02962 R2 2.03347 -0.00223 0.00381 -0.00233 0.00148 2.03495 R3 2.48171 0.00170 0.00065 -0.00245 -0.00346 2.47826 R4 4.14521 0.01152 0.17685 0.11551 0.29259 4.43781 R5 2.03611 -0.00043 0.00275 -0.00192 0.00083 2.03694 R6 2.86356 0.00128 -0.00755 0.00073 -0.00773 2.85583 R7 2.05589 -0.00060 -0.00066 0.00037 -0.00029 2.05560 R8 2.05735 -0.00046 0.00076 -0.00017 0.00059 2.05794 R9 2.92647 0.00072 -0.00987 0.00247 -0.00664 2.91983 R10 2.05638 0.00000 0.00050 0.00131 0.00181 2.05819 R11 2.05458 -0.00086 0.00174 -0.00219 -0.00045 2.05413 R12 2.86505 0.00387 -0.01800 0.01727 -0.00018 2.86487 R13 2.03774 -0.00138 0.00085 -0.00372 -0.00287 2.03486 R14 2.49138 -0.00199 0.00180 -0.00685 -0.00446 2.48693 R15 2.02081 0.00211 -0.00130 0.00593 0.00464 2.02545 R16 1.99561 0.01147 -0.03708 0.04414 0.00721 2.00282 A1 2.00013 0.00249 -0.00354 0.01901 0.01533 2.01546 A2 2.13638 -0.00120 0.00102 -0.01218 -0.01154 2.12484 A3 1.98710 0.00098 0.01736 0.02999 0.04834 2.03544 A4 2.14561 -0.00124 0.00617 -0.00557 -0.00292 2.14269 A5 1.35364 -0.00105 -0.03070 -0.03692 -0.06662 1.28702 A6 1.43450 -0.00117 -0.01791 -0.01581 -0.03382 1.40068 A7 2.08507 -0.00179 -0.00511 -0.00796 -0.01393 2.07114 A8 2.21849 -0.00012 0.02202 -0.00078 0.02032 2.23880 A9 1.97574 0.00204 -0.01537 0.01355 -0.00270 1.97303 A10 1.86326 0.00207 -0.00429 0.02090 0.01517 1.87843 A11 1.91319 -0.00329 0.00388 -0.03068 -0.02685 1.88633 A12 2.07098 -0.00011 0.01118 -0.01229 0.00090 2.07188 A13 1.84731 0.00038 -0.01080 0.01131 0.00089 1.84819 A14 1.88809 -0.00098 0.00802 -0.00369 0.00323 1.89132 A15 1.86909 0.00198 -0.01002 0.01722 0.00674 1.87583 A16 1.92610 -0.00198 0.00005 -0.00244 -0.00043 1.92566 A17 1.84909 0.00136 -0.00319 0.00997 0.00561 1.85470 A18 2.03978 0.00069 0.00114 -0.01465 -0.01511 2.02467 A19 1.84069 0.00048 -0.01157 0.01072 -0.00106 1.83963 A20 1.90657 0.00114 0.00250 0.01163 0.01404 1.92060 A21 1.89018 -0.00170 0.00979 -0.01313 -0.00230 1.88788 A22 1.98218 0.00366 -0.00306 0.02141 0.01842 2.00060 A23 2.17329 0.00060 -0.00024 0.00673 0.00564 2.17893 A24 2.12716 -0.00424 0.00326 -0.02687 -0.02352 2.10365 A25 2.14464 -0.00102 -0.00463 -0.00487 -0.00924 2.13540 A26 2.03109 0.00254 0.02600 0.01541 0.03994 2.07103 A27 2.10438 -0.00140 -0.02242 -0.00646 -0.02879 2.07558 A28 2.45303 -0.00801 0.00742 -0.04804 -0.04593 2.40709 D1 0.00303 -0.00096 0.00520 0.00997 0.01521 0.01824 D2 -3.03701 -0.00270 -0.00991 -0.05333 -0.06243 -3.09944 D3 -3.08636 -0.00240 -0.03740 -0.02165 -0.05928 3.13755 D4 0.15679 -0.00414 -0.05251 -0.08496 -0.13692 0.01987 D5 1.98142 -0.00069 0.01460 0.03417 0.05031 2.03173 D6 -1.05862 -0.00243 -0.00051 -0.02914 -0.02733 -1.08595 D7 -2.52353 -0.00210 -0.10546 -0.04534 -0.15051 -2.67405 D8 -0.57531 0.00016 -0.12117 -0.04071 -0.16500 -0.74031 D9 1.62931 -0.00038 -0.10130 -0.02851 -0.12736 1.50195 D10 2.25513 -0.00016 0.03645 0.00346 0.03992 2.29505 D11 -2.03481 -0.00024 0.02345 0.01264 0.03553 -1.99929 D12 0.11878 -0.00051 0.02171 -0.00048 0.02199 0.14076 D13 -0.79028 -0.00162 0.02160 -0.05548 -0.03346 -0.82374 D14 1.20296 -0.00170 0.00860 -0.04630 -0.03786 1.16511 D15 -2.92663 -0.00197 0.00686 -0.05942 -0.05140 -2.97803 D16 -1.01661 0.00187 0.01575 0.05265 0.06736 -0.94925 D17 -3.00087 0.00153 0.03105 0.03601 0.06582 -2.93505 D18 1.17537 0.00225 0.02017 0.05464 0.07406 1.24943 D19 -3.14048 -0.00002 0.00728 0.03645 0.04333 -3.09715 D20 1.15845 -0.00036 0.02258 0.01981 0.04178 1.20024 D21 -0.94850 0.00036 0.01170 0.03843 0.05003 -0.89847 D22 1.15866 -0.00096 0.02079 0.01664 0.03737 1.19603 D23 -0.82559 -0.00130 0.03609 0.00000 0.03582 -0.78977 D24 -2.93255 -0.00058 0.02521 0.01863 0.04407 -2.88848 D25 2.61452 0.00053 0.00003 -0.07391 -0.07669 2.53783 D26 -0.56227 0.00078 -0.00111 -0.03406 -0.03739 -0.59966 D27 -1.46696 -0.00064 0.00318 -0.07877 -0.07715 -1.54412 D28 1.63942 -0.00039 0.00204 -0.03891 -0.03785 1.60157 D29 0.52941 -0.00039 -0.00397 -0.06705 -0.07229 0.45713 D30 -2.64738 -0.00013 -0.00510 -0.02720 -0.03298 -2.68037 D31 -3.11257 -0.00027 -0.00652 -0.04307 -0.05088 3.11973 D32 -0.05501 0.00138 -0.02827 0.01222 -0.01944 -0.07446 D33 -0.00898 0.00016 -0.00786 0.00094 -0.00855 -0.01753 D34 3.04858 0.00181 -0.02962 0.05623 0.02288 3.07146 D35 -0.62323 0.00039 0.09908 0.04540 0.14332 -0.47990 D36 2.43640 0.00201 0.07816 0.09938 0.17452 2.61092 Item Value Threshold Converged? Maximum Force 0.011520 0.000450 NO RMS Force 0.002585 0.000300 NO Maximum Displacement 0.286237 0.001800 NO RMS Displacement 0.059784 0.001200 NO Predicted change in Energy=-3.483242D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.203333 -4.196425 -1.578183 2 1 0 4.038102 -4.868935 -1.644777 3 1 0 2.383639 -4.534625 -0.967180 4 6 0 3.203896 -3.033711 -2.184780 5 1 0 4.061629 -2.760115 -2.777499 6 6 0 2.140877 -1.960055 -2.151595 7 1 0 2.635068 -1.013551 -1.943839 8 1 0 1.724610 -1.865546 -3.153466 9 6 0 0.957680 -2.117117 -1.170402 10 1 0 0.466195 -3.077351 -1.320837 11 1 0 0.223162 -1.368801 -1.456889 12 6 0 1.281620 -1.923636 0.297918 13 1 0 0.495935 -1.465164 0.874121 14 6 0 2.416670 -2.266369 0.868987 15 1 0 2.610892 -2.092930 1.908698 16 1 0 3.144543 -2.773700 0.289253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074031 0.000000 3 H 1.076847 1.818831 0.000000 4 C 1.311436 2.086995 2.099551 0.000000 5 H 2.058645 2.393895 3.040031 1.077903 0.000000 6 C 2.541450 3.509688 2.844325 1.511241 2.172818 7 H 3.253816 4.113627 3.662654 2.112502 2.404277 8 H 3.178229 4.080286 3.512570 2.119257 2.530467 9 C 3.087517 4.157707 2.814072 2.629562 3.553970 10 H 2.968244 4.009143 2.434196 2.871116 3.892254 11 H 4.109938 5.180734 3.863925 3.490921 4.291106 12 C 3.518281 4.477392 3.103576 3.330346 4.229223 13 H 4.561094 5.520638 4.046654 4.376102 5.265491 14 C 3.214435 3.965022 2.918491 3.245617 4.030698 15 H 4.115096 4.729727 3.779444 4.241850 4.950779 16 H 2.348387 2.988131 2.293132 2.488367 3.200968 6 7 8 9 10 6 C 0.000000 7 H 1.087775 0.000000 8 H 1.089015 1.737246 0.000000 9 C 1.545109 2.151671 2.141030 0.000000 10 H 2.177858 3.058007 2.531917 1.089145 0.000000 11 H 2.123636 2.486084 2.319369 1.087000 1.731103 12 C 2.596105 2.772282 3.480181 1.516026 2.148568 13 H 3.479326 3.566615 4.229823 2.195068 2.723577 14 C 3.048574 3.086946 4.101186 2.511978 3.042593 15 H 4.089566 4.000961 5.144191 3.494932 3.999838 16 H 2.761721 2.888665 3.833179 2.709992 3.139767 11 12 13 14 15 11 H 0.000000 12 C 2.123092 0.000000 13 H 2.348893 1.076804 0.000000 14 C 3.320663 1.316026 2.081148 0.000000 15 H 4.189605 2.095289 2.436695 1.071822 0.000000 16 H 3.682012 2.047721 3.011554 1.059846 1.835983 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.668960 -0.948121 0.525965 2 1 0 -2.446448 -1.686526 0.464201 3 1 0 -0.955185 -1.092280 1.319276 4 6 0 -1.590378 0.044166 -0.327884 5 1 0 -2.339246 0.123236 -1.099129 6 6 0 -0.540330 1.127950 -0.409499 7 1 0 -0.214204 1.193280 -1.445177 8 1 0 -1.019543 2.080234 -0.187097 9 6 0 0.711746 1.017494 0.489094 10 1 0 0.420063 0.904865 1.532394 11 1 0 1.213464 1.980080 0.431875 12 6 0 1.709519 -0.058912 0.109446 13 1 0 2.739053 0.199681 0.290270 14 6 0 1.394527 -1.227921 -0.406425 15 1 0 2.135389 -1.953066 -0.678623 16 1 0 0.369913 -1.477433 -0.512179 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1743278 2.8137278 2.1354093 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.7612246454 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.680832063 A.U. after 11 cycles Convg = 0.2924D-08 -V/T = 2.0015 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 -0.004003504 -0.009453143 0.001509206 2 1 -0.000494607 -0.000003589 -0.002454392 3 1 0.001623167 0.001657121 -0.001505367 4 6 0.002824378 0.003845868 -0.003653404 5 1 -0.000204055 -0.001003155 -0.000287407 6 6 -0.000958449 0.003069475 -0.000702902 7 1 -0.001136624 -0.000604734 0.001104404 8 1 0.001477822 -0.001032260 -0.000356358 9 6 -0.003914302 -0.002245948 -0.003570720 10 1 0.002026397 0.000059824 -0.000067372 11 1 0.000309781 -0.000331165 0.001525987 12 6 -0.001042256 0.002665711 0.000370828 13 1 0.001385755 0.000271628 0.000929057 14 6 -0.008399828 0.001174097 0.002477515 15 1 -0.000215682 -0.000200399 0.000883982 16 1 0.010722008 0.002130670 0.003796944 ------------------------------------------------------------------- Cartesian Forces: Max 0.010722008 RMS 0.003026717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008257407 RMS 0.001829068 Search for a local minimum. Step number 6 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.86D-03 DEPred=-3.48D-03 R= 1.40D+00 SS= 1.41D+00 RLast= 5.54D-01 DXNew= 2.4000D+00 1.6614D+00 Trust test= 1.40D+00 RLast= 5.54D-01 DXMaxT set to 1.66D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00433 0.00578 0.01040 0.01250 0.01560 Eigenvalues --- 0.02061 0.02286 0.02735 0.03233 0.04573 Eigenvalues --- 0.05261 0.05609 0.05790 0.06818 0.09671 Eigenvalues --- 0.09927 0.10219 0.11323 0.12534 0.13764 Eigenvalues --- 0.15978 0.16011 0.16169 0.17347 0.18890 Eigenvalues --- 0.19883 0.21138 0.27332 0.28119 0.28447 Eigenvalues --- 0.37136 0.37210 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37284 0.37799 0.43613 Eigenvalues --- 0.51075 0.542931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.96649650D-03 EMin= 4.33036834D-03 Quartic linear search produced a step of 0.96937. Iteration 1 RMS(Cart)= 0.07071712 RMS(Int)= 0.01782142 Iteration 2 RMS(Cart)= 0.02153495 RMS(Int)= 0.00229296 Iteration 3 RMS(Cart)= 0.00014391 RMS(Int)= 0.00229017 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00229017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02962 -0.00023 -0.00117 -0.00048 -0.00165 2.02798 R2 2.03495 -0.00261 0.00143 -0.00559 -0.00416 2.03079 R3 2.47826 0.00484 -0.00335 0.01449 0.00836 2.48662 R4 4.43781 0.00735 0.28363 0.07783 0.36298 4.80078 R5 2.03694 -0.00026 0.00081 0.00007 0.00088 2.03782 R6 2.85583 0.00174 -0.00749 0.00602 -0.00441 2.85142 R7 2.05560 -0.00083 -0.00028 -0.00293 -0.00321 2.05239 R8 2.05794 -0.00033 0.00058 -0.00053 0.00004 2.05798 R9 2.91983 0.00109 -0.00643 0.00185 -0.00493 2.91491 R10 2.05819 -0.00096 0.00175 -0.00484 -0.00309 2.05510 R11 2.05413 -0.00084 -0.00043 -0.00229 -0.00272 2.05141 R12 2.86487 0.00263 -0.00017 0.00458 0.00436 2.86923 R13 2.03486 -0.00040 -0.00278 0.00108 -0.00170 2.03316 R14 2.48693 0.00087 -0.00432 0.00709 0.00463 2.49156 R15 2.02545 0.00079 0.00450 -0.00107 0.00343 2.02888 R16 2.00282 0.00826 0.00699 0.00733 0.01657 2.01939 A1 2.01546 0.00103 0.01486 0.00149 0.01736 2.03282 A2 2.12484 -0.00103 -0.01119 0.00228 -0.01005 2.11479 A3 2.03544 -0.00006 0.04686 0.02552 0.07384 2.10928 A4 2.14269 0.00003 -0.00283 -0.00282 -0.00776 2.13493 A5 1.28702 0.00013 -0.06458 0.00079 -0.06472 1.22230 A6 1.40068 0.00112 -0.03279 0.01503 -0.01606 1.38462 A7 2.07114 0.00020 -0.01350 0.01105 -0.00426 2.06688 A8 2.23880 -0.00195 0.01969 -0.01847 -0.00018 2.23862 A9 1.97303 0.00176 -0.00262 0.00757 0.00334 1.97638 A10 1.87843 0.00130 0.01470 0.00968 0.02314 1.90158 A11 1.88633 -0.00144 -0.02603 -0.00065 -0.02639 1.85994 A12 2.07188 -0.00062 0.00087 -0.01941 -0.01703 2.05484 A13 1.84819 0.00029 0.00086 0.00700 0.00821 1.85640 A14 1.89132 -0.00041 0.00313 0.00153 0.00313 1.89445 A15 1.87583 0.00096 0.00654 0.00456 0.01108 1.88691 A16 1.92566 -0.00118 -0.00042 -0.00714 -0.00326 1.92241 A17 1.85470 0.00067 0.00544 0.01276 0.01737 1.87207 A18 2.02467 0.00098 -0.01465 -0.00700 -0.02803 1.99664 A19 1.83963 0.00066 -0.00102 0.01092 0.00913 1.84876 A20 1.92060 0.00020 0.01361 -0.00304 0.01147 1.93208 A21 1.88788 -0.00134 -0.00223 -0.00397 -0.00335 1.88453 A22 2.00060 0.00090 0.01786 -0.00522 0.01265 2.01325 A23 2.17893 0.00134 0.00547 0.00695 0.01169 2.19062 A24 2.10365 -0.00223 -0.02280 -0.00151 -0.02445 2.07920 A25 2.13540 -0.00090 -0.00895 -0.00242 -0.01232 2.12307 A26 2.07103 0.00137 0.03872 0.00204 0.04241 2.11344 A27 2.07558 -0.00047 -0.02791 -0.00079 -0.03001 2.04558 A28 2.40709 -0.00638 -0.04453 -0.04068 -0.08811 2.31898 D1 0.01824 -0.00151 0.01475 -0.02023 -0.00541 0.01283 D2 -3.09944 -0.00233 -0.06052 -0.02926 -0.08836 3.09539 D3 3.13755 0.00004 -0.05747 0.03379 -0.02323 3.11431 D4 0.01987 -0.00078 -0.13273 0.02476 -0.10618 -0.08632 D5 2.03173 -0.00102 0.04877 0.01919 0.07084 2.10257 D6 -1.08595 -0.00184 -0.02649 0.01016 -0.01211 -1.09806 D7 -2.67405 -0.00032 -0.14590 0.02138 -0.12252 -2.79656 D8 -0.74031 0.00091 -0.15995 0.02029 -0.14342 -0.88373 D9 1.50195 0.00031 -0.12346 0.00908 -0.11082 1.39113 D10 2.29505 -0.00061 0.03870 -0.04632 -0.00733 2.28772 D11 -1.99929 -0.00033 0.03444 -0.03368 0.00030 -1.99899 D12 0.14076 -0.00072 0.02131 -0.04237 -0.01877 0.12199 D13 -0.82374 -0.00138 -0.03244 -0.05499 -0.08663 -0.91037 D14 1.16511 -0.00110 -0.03670 -0.04235 -0.07900 1.08610 D15 -2.97803 -0.00148 -0.04982 -0.05104 -0.09808 -3.07611 D16 -0.94925 0.00115 0.06530 0.08211 0.14560 -0.80365 D17 -2.93505 0.00059 0.06380 0.06597 0.12709 -2.80796 D18 1.24943 0.00119 0.07179 0.06601 0.13624 1.38567 D19 -3.09715 0.00019 0.04200 0.08217 0.12421 -2.97294 D20 1.20024 -0.00037 0.04050 0.06603 0.10570 1.30594 D21 -0.89847 0.00023 0.04850 0.06607 0.11485 -0.78362 D22 1.19603 -0.00043 0.03622 0.07097 0.10735 1.30338 D23 -0.78977 -0.00099 0.03473 0.05483 0.08884 -0.70093 D24 -2.88848 -0.00039 0.04272 0.05488 0.09799 -2.79049 D25 2.53783 0.00016 -0.07434 -0.00122 -0.08001 2.45782 D26 -0.59966 -0.00032 -0.03624 -0.06077 -0.10052 -0.70018 D27 -1.54412 -0.00049 -0.07479 -0.01934 -0.09701 -1.64113 D28 1.60157 -0.00098 -0.03669 -0.07889 -0.11752 1.48406 D29 0.45713 -0.00034 -0.07007 -0.01016 -0.08188 0.37525 D30 -2.68037 -0.00083 -0.03197 -0.06971 -0.10238 -2.78275 D31 3.11973 0.00075 -0.04932 0.07167 0.01903 3.13876 D32 -0.07446 0.00068 -0.01885 0.04514 0.01991 -0.05455 D33 -0.01753 0.00023 -0.00829 0.00883 -0.00227 -0.01980 D34 3.07146 0.00016 0.02218 -0.01770 -0.00139 3.07008 D35 -0.47990 0.00030 0.13893 -0.00990 0.12599 -0.35391 D36 2.61092 0.00022 0.16918 -0.03557 0.12725 2.73818 Item Value Threshold Converged? Maximum Force 0.008257 0.000450 NO RMS Force 0.001829 0.000300 NO Maximum Displacement 0.327985 0.001800 NO RMS Displacement 0.082696 0.001200 NO Predicted change in Energy=-2.316889D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.179526 -4.229026 -1.650978 2 1 0 3.969663 -4.935670 -1.818339 3 1 0 2.393202 -4.538058 -0.986857 4 6 0 3.206777 -3.033997 -2.201116 5 1 0 4.039347 -2.781019 -2.838067 6 6 0 2.166269 -1.944213 -2.120426 7 1 0 2.653599 -1.010023 -1.857055 8 1 0 1.775389 -1.812851 -3.128374 9 6 0 0.972658 -2.160501 -1.167627 10 1 0 0.569922 -3.162840 -1.293321 11 1 0 0.184802 -1.481710 -1.479025 12 6 0 1.278593 -1.884383 0.293707 13 1 0 0.495305 -1.392576 0.843391 14 6 0 2.393066 -2.211079 0.917885 15 1 0 2.545103 -1.982533 1.955839 16 1 0 3.164627 -2.757551 0.419893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073160 0.000000 3 H 1.074645 1.826113 0.000000 4 C 1.315861 2.084436 2.097267 0.000000 5 H 2.060388 2.384789 3.037096 1.078368 0.000000 6 C 2.543117 3.506038 2.839808 1.508905 2.173401 7 H 3.268188 4.140559 3.643087 2.126230 2.453387 8 H 3.161045 4.035224 3.520589 2.097588 2.479341 9 C 3.063118 4.136065 2.775500 2.611969 3.546828 10 H 2.841602 3.869988 2.304234 2.791719 3.816927 11 H 4.067640 5.135188 3.802700 3.473233 4.288673 12 C 3.590640 4.583988 3.150267 3.356136 4.270096 13 H 4.633829 5.631118 4.104373 4.394925 5.295389 14 C 3.360013 4.170849 3.007137 3.326783 4.140319 15 H 4.296318 4.999481 3.900415 4.338624 5.084474 16 H 2.540465 3.225208 2.396715 2.635884 3.373423 6 7 8 9 10 6 C 0.000000 7 H 1.086078 0.000000 8 H 1.089037 1.741274 0.000000 9 C 1.542503 2.150459 2.147036 0.000000 10 H 2.171976 3.048627 2.577410 1.087511 0.000000 11 H 2.133429 2.541723 2.315162 1.085562 1.734648 12 C 2.572856 2.698319 3.458693 1.518333 2.157620 13 H 3.446831 3.478073 4.194063 2.204942 2.775778 14 C 3.058429 3.034914 4.112459 2.523782 3.019791 15 H 4.094010 3.936458 5.144946 3.501470 3.981395 16 H 2.848062 2.915389 3.925893 2.771537 3.135578 11 12 13 14 15 11 H 0.000000 12 C 2.121580 0.000000 13 H 2.344776 1.075903 0.000000 14 C 3.339699 1.318476 2.068090 0.000000 15 H 4.197634 2.091976 2.405673 1.073637 0.000000 16 H 3.756730 2.082179 3.027836 1.068614 1.828549 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.721014 -0.939611 0.527072 2 1 0 -2.551613 -1.618647 0.500879 3 1 0 -0.986411 -1.110638 1.292558 4 6 0 -1.597814 0.020390 -0.364394 5 1 0 -2.360181 0.119572 -1.120592 6 6 0 -0.535381 1.088710 -0.446392 7 1 0 -0.147414 1.123273 -1.460223 8 1 0 -1.037913 2.040006 -0.277579 9 6 0 0.654128 0.994653 0.531123 10 1 0 0.296729 0.787578 1.537138 11 1 0 1.113770 1.977139 0.574644 12 6 0 1.722391 -0.004847 0.124738 13 1 0 2.736562 0.306432 0.303990 14 6 0 1.499047 -1.194438 -0.398108 15 1 0 2.304235 -1.852275 -0.665722 16 1 0 0.504100 -1.561584 -0.529328 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2920145 2.6904728 2.1072149 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9410688844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.683620899 A.U. after 11 cycles Convg = 0.5328D-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 -0.001392941 0.000482368 0.002501845 2 1 -0.000237349 -0.000420509 -0.000037675 3 1 0.000211156 -0.001078772 -0.002187316 4 6 0.002498851 -0.002514927 -0.004582520 5 1 -0.000246251 -0.000450471 0.000343738 6 6 -0.001206546 0.002053898 -0.001585687 7 1 -0.000083376 -0.000401726 0.000254623 8 1 0.000391324 0.000377855 0.000085739 9 6 -0.001347347 0.000551519 -0.000517604 10 1 0.000941426 0.000463039 0.000731807 11 1 0.000266527 -0.000128268 0.000470658 12 6 0.001303195 -0.002591674 0.002723106 13 1 0.000148546 0.001116145 -0.000314516 14 6 -0.004537447 -0.001418167 0.000719819 15 1 -0.000481096 0.000346625 -0.000065435 16 1 0.003771328 0.003613066 0.001459418 ------------------------------------------------------------------- Cartesian Forces: Max 0.004582520 RMS 0.001656712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003823215 RMS 0.000968838 Search for a local minimum. Step number 7 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -2.79D-03 DEPred=-2.32D-03 R= 1.20D+00 SS= 1.41D+00 RLast= 6.84D-01 DXNew= 2.7942D+00 2.0525D+00 Trust test= 1.20D+00 RLast= 6.84D-01 DXMaxT set to 2.05D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00418 0.00549 0.01090 0.01381 0.01528 Eigenvalues --- 0.01776 0.02093 0.02734 0.03326 0.04835 Eigenvalues --- 0.05246 0.05473 0.05759 0.06778 0.09392 Eigenvalues --- 0.09658 0.10074 0.11146 0.12526 0.13863 Eigenvalues --- 0.15934 0.15994 0.16130 0.17444 0.18769 Eigenvalues --- 0.19660 0.20823 0.27471 0.28116 0.28472 Eigenvalues --- 0.37069 0.37213 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37279 0.37808 0.42675 Eigenvalues --- 0.51172 0.546991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09080108D-03 EMin= 4.17551097D-03 Quartic linear search produced a step of 0.22641. Iteration 1 RMS(Cart)= 0.03996708 RMS(Int)= 0.00097790 Iteration 2 RMS(Cart)= 0.00089660 RMS(Int)= 0.00034808 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00034808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02798 0.00011 -0.00037 0.00024 -0.00014 2.02784 R2 2.03079 -0.00120 -0.00094 -0.00285 -0.00379 2.02699 R3 2.48662 0.00030 0.00189 -0.00079 0.00099 2.48760 R4 4.80078 0.00382 0.08218 0.10651 0.18874 4.98953 R5 2.03782 -0.00050 0.00020 -0.00089 -0.00069 2.03713 R6 2.85142 0.00227 -0.00100 0.01026 0.00884 2.86026 R7 2.05239 -0.00032 -0.00073 -0.00055 -0.00127 2.05112 R8 2.05798 -0.00017 0.00001 0.00029 0.00030 2.05828 R9 2.91491 0.00175 -0.00112 0.00930 0.00784 2.92275 R10 2.05510 -0.00086 -0.00070 -0.00201 -0.00271 2.05238 R11 2.05141 -0.00041 -0.00062 -0.00056 -0.00118 2.05023 R12 2.86923 0.00109 0.00099 0.00501 0.00609 2.87532 R13 2.03316 0.00024 -0.00039 0.00099 0.00060 2.03377 R14 2.49156 -0.00208 0.00105 -0.00603 -0.00453 2.48703 R15 2.02888 -0.00006 0.00078 -0.00005 0.00073 2.02961 R16 2.01939 0.00237 0.00375 -0.00042 0.00375 2.02313 A1 2.03282 -0.00053 0.00393 -0.00469 -0.00039 2.03243 A2 2.11479 -0.00100 -0.00228 -0.00074 -0.00320 2.11158 A3 2.10928 -0.00040 0.01672 0.01790 0.03527 2.14455 A4 2.13493 0.00159 -0.00176 0.00600 0.00396 2.13889 A5 1.22230 0.00036 -0.01465 -0.00253 -0.01728 1.20502 A6 1.38462 0.00200 -0.00364 0.00264 -0.00118 1.38344 A7 2.06688 0.00024 -0.00096 -0.00009 -0.00109 2.06579 A8 2.23862 -0.00121 -0.00004 -0.00115 -0.00184 2.23677 A9 1.97638 0.00100 0.00076 0.00278 0.00355 1.97993 A10 1.90158 0.00015 0.00524 -0.00208 0.00339 1.90497 A11 1.85994 0.00051 -0.00598 0.00092 -0.00471 1.85523 A12 2.05484 -0.00118 -0.00386 0.00095 -0.00381 2.05103 A13 1.85640 -0.00019 0.00186 -0.00229 -0.00052 1.85588 A14 1.89445 0.00024 0.00071 -0.00220 -0.00149 1.89297 A15 1.88691 0.00056 0.00251 0.00450 0.00741 1.89432 A16 1.92241 -0.00044 -0.00074 -0.00676 -0.00714 1.91527 A17 1.87207 -0.00039 0.00393 0.00235 0.00653 1.87860 A18 1.99664 0.00202 -0.00635 0.01693 0.00949 2.00613 A19 1.84876 0.00052 0.00207 0.00073 0.00265 1.85141 A20 1.93208 -0.00122 0.00260 -0.01113 -0.00829 1.92379 A21 1.88453 -0.00056 -0.00076 -0.00270 -0.00311 1.88142 A22 2.01325 -0.00060 0.00286 -0.00399 -0.00136 2.01189 A23 2.19062 0.00081 0.00265 0.00568 0.00788 2.19850 A24 2.07920 -0.00020 -0.00554 -0.00100 -0.00676 2.07243 A25 2.12307 -0.00079 -0.00279 0.00204 -0.00122 2.12185 A26 2.11344 0.00044 0.00960 -0.00504 0.00440 2.11784 A27 2.04558 0.00037 -0.00679 0.00518 -0.00208 2.04349 A28 2.31898 -0.00246 -0.01995 -0.02718 -0.04752 2.27146 D1 0.01283 -0.00068 -0.00122 -0.01404 -0.01506 -0.00223 D2 3.09539 -0.00007 -0.02000 0.02070 0.00113 3.09652 D3 3.11431 0.00112 -0.00526 0.00367 -0.00151 3.11280 D4 -0.08632 0.00174 -0.02404 0.03841 0.01468 -0.07164 D5 2.10257 -0.00010 0.01604 0.00846 0.02526 2.12784 D6 -1.09806 0.00051 -0.00274 0.04320 0.04145 -1.05660 D7 -2.79656 0.00102 -0.02774 0.06932 0.04212 -2.75444 D8 -0.88373 0.00064 -0.03247 0.05943 0.02621 -0.85753 D9 1.39113 0.00108 -0.02509 0.06635 0.04165 1.43278 D10 2.28772 -0.00066 -0.00166 -0.06347 -0.06516 2.22256 D11 -1.99899 -0.00055 0.00007 -0.06667 -0.06655 -2.06554 D12 0.12199 -0.00020 -0.00425 -0.05938 -0.06313 0.05886 D13 -0.91037 -0.00009 -0.01961 -0.03030 -0.04975 -0.96013 D14 1.08610 0.00002 -0.01789 -0.03349 -0.05114 1.03496 D15 -3.07611 0.00037 -0.02220 -0.02621 -0.04772 -3.12383 D16 -0.80365 -0.00015 0.03296 0.02853 0.06133 -0.74233 D17 -2.80796 -0.00033 0.02877 0.02984 0.05830 -2.74965 D18 1.38567 -0.00060 0.03085 0.02115 0.05165 1.43732 D19 -2.97294 0.00034 0.02812 0.03255 0.06089 -2.91205 D20 1.30594 0.00016 0.02393 0.03386 0.05787 1.36381 D21 -0.78362 -0.00010 0.02600 0.02518 0.05122 -0.73240 D22 1.30338 0.00015 0.02430 0.03404 0.05839 1.36177 D23 -0.70093 -0.00003 0.02011 0.03534 0.05537 -0.64556 D24 -2.79049 -0.00029 0.02219 0.02666 0.04872 -2.74177 D25 2.45782 -0.00033 -0.01812 -0.01203 -0.03014 2.42768 D26 -0.70018 0.00016 -0.02276 0.03811 0.01542 -0.68476 D27 -1.64113 -0.00035 -0.02196 -0.01704 -0.03919 -1.68032 D28 1.48406 0.00014 -0.02661 0.03311 0.00636 1.49042 D29 0.37525 -0.00070 -0.01854 -0.02372 -0.04222 0.33303 D30 -2.78275 -0.00022 -0.02318 0.02643 0.00334 -2.77941 D31 3.13876 -0.00041 0.00431 -0.03925 -0.03498 3.10378 D32 -0.05455 0.00009 0.00451 0.01219 0.01658 -0.03797 D33 -0.01980 0.00009 -0.00051 0.01261 0.01206 -0.00774 D34 3.07008 0.00059 -0.00031 0.06404 0.06362 3.13369 D35 -0.35391 -0.00056 0.02853 -0.07080 -0.04227 -0.39618 D36 2.73818 -0.00012 0.02881 -0.02164 0.00709 2.74526 Item Value Threshold Converged? Maximum Force 0.003823 0.000450 NO RMS Force 0.000969 0.000300 NO Maximum Displacement 0.114850 0.001800 NO RMS Displacement 0.039909 0.001200 NO Predicted change in Energy=-6.715587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.176396 -4.243892 -1.676913 2 1 0 3.946664 -4.963768 -1.876866 3 1 0 2.411277 -4.542071 -0.986814 4 6 0 3.201133 -3.052101 -2.235383 5 1 0 4.016831 -2.814312 -2.898843 6 6 0 2.181449 -1.940338 -2.112241 7 1 0 2.685132 -1.026962 -1.811989 8 1 0 1.799340 -1.763433 -3.116752 9 6 0 0.982054 -2.172662 -1.163762 10 1 0 0.605045 -3.183349 -1.289993 11 1 0 0.181279 -1.511762 -1.478501 12 6 0 1.263084 -1.895785 0.305757 13 1 0 0.475294 -1.390306 0.836919 14 6 0 2.373072 -2.189283 0.949071 15 1 0 2.509437 -1.930198 1.982417 16 1 0 3.180365 -2.697808 0.463420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073087 0.000000 3 H 1.072638 1.824125 0.000000 4 C 1.316383 2.082983 2.098286 0.000000 5 H 2.059889 2.381076 3.036249 1.078001 0.000000 6 C 2.546721 3.508919 2.844015 1.513584 2.179725 7 H 3.257027 4.134503 3.621036 2.132301 2.479777 8 H 3.181524 4.048513 3.554143 2.098214 2.463554 9 C 3.060793 4.133728 2.772741 2.616505 3.554166 10 H 2.808256 3.831544 2.280465 2.765983 3.790102 11 H 4.058894 5.123784 3.794393 3.473475 4.292489 12 C 3.620131 4.623631 3.161000 3.398602 4.323919 13 H 4.664575 5.673154 4.124034 4.430666 5.340992 14 C 3.429655 4.261441 3.047084 3.401601 4.230726 15 H 4.380491 5.114902 3.955736 4.418930 5.184649 16 H 2.640344 3.346450 2.469004 2.722038 3.466707 6 7 8 9 10 6 C 0.000000 7 H 1.085405 0.000000 8 H 1.089195 1.740524 0.000000 9 C 1.546653 2.152511 2.156292 0.000000 10 H 2.169382 3.041258 2.603757 1.086075 0.000000 11 H 2.141491 2.572067 2.316316 1.084937 1.734738 12 C 2.586908 2.694796 3.466793 1.521553 2.153428 13 H 3.451238 3.468735 4.186148 2.207173 2.784886 14 C 3.077389 3.011947 4.128127 2.529678 3.021174 15 H 4.107785 3.904385 5.151075 3.505728 3.988203 16 H 2.864546 2.866090 3.949420 2.784972 3.153170 11 12 13 14 15 11 H 0.000000 12 C 2.121639 0.000000 13 H 2.337171 1.076223 0.000000 14 C 3.340075 1.316081 2.062161 0.000000 15 H 4.192060 2.089443 2.396120 1.074022 0.000000 16 H 3.764609 2.084242 3.027619 1.070596 1.829404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734640 -0.954866 0.521516 2 1 0 -2.576937 -1.619641 0.510230 3 1 0 -0.987234 -1.143314 1.267456 4 6 0 -1.626541 0.017063 -0.359694 5 1 0 -2.405193 0.128961 -1.096760 6 6 0 -0.546236 1.072430 -0.460092 7 1 0 -0.142871 1.074239 -1.467762 8 1 0 -1.043478 2.032379 -0.327455 9 6 0 0.631550 0.986603 0.538702 10 1 0 0.255438 0.750732 1.529894 11 1 0 1.072927 1.974976 0.612150 12 6 0 1.733793 0.012840 0.148867 13 1 0 2.737021 0.358608 0.328404 14 6 0 1.561118 -1.169468 -0.402856 15 1 0 2.394421 -1.787203 -0.681304 16 1 0 0.581639 -1.557346 -0.593511 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3467943 2.6164105 2.0755168 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1823446898 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.684419961 A.U. after 11 cycles Convg = 0.2393D-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 -0.000488728 0.001214634 0.000937765 2 1 0.000028540 -0.000433558 0.000409430 3 1 -0.000824804 -0.001043640 -0.001029952 4 6 0.001079047 -0.000888499 -0.001481405 5 1 -0.000510851 -0.000078301 -0.000081246 6 6 -0.000411932 0.000550347 -0.000586223 7 1 0.000664709 -0.000142854 0.000067006 8 1 -0.000596341 0.000305799 0.000919825 9 6 -0.000438404 -0.001000390 0.000246723 10 1 -0.000157413 -0.000033120 0.000140573 11 1 0.000443381 0.000117864 0.000054967 12 6 0.000428436 0.002074763 -0.000625150 13 1 -0.001035969 -0.001106090 -0.000301801 14 6 0.000576179 -0.000216626 -0.000252184 15 1 -0.000743165 -0.000915264 -0.000081069 16 1 0.001987315 0.001594936 0.001662740 ------------------------------------------------------------------- Cartesian Forces: Max 0.002074763 RMS 0.000824840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002440951 RMS 0.000595379 Search for a local minimum. Step number 8 out of a maximum of 90 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 7 8 DE= -7.99D-04 DEPred=-6.72D-04 R= 1.19D+00 SS= 1.41D+00 RLast= 3.28D-01 DXNew= 3.4520D+00 9.8428D-01 Trust test= 1.19D+00 RLast= 3.28D-01 DXMaxT set to 2.05D+00 Eigenvalues --- 0.00335 0.00514 0.01102 0.01327 0.01576 Eigenvalues --- 0.01795 0.02366 0.02666 0.03345 0.04900 Eigenvalues --- 0.04997 0.05371 0.05881 0.06553 0.09418 Eigenvalues --- 0.09683 0.10062 0.11112 0.12554 0.13794 Eigenvalues --- 0.15580 0.15996 0.16144 0.16998 0.18061 Eigenvalues --- 0.19751 0.20883 0.27763 0.28168 0.28606 Eigenvalues --- 0.37022 0.37212 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37315 0.37893 0.42932 Eigenvalues --- 0.51628 0.551411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.22467629D-04. DIIS coeffs: 1.36245 -0.36245 Iteration 1 RMS(Cart)= 0.05292070 RMS(Int)= 0.00236515 Iteration 2 RMS(Cart)= 0.00235023 RMS(Int)= 0.00073016 Iteration 3 RMS(Cart)= 0.00001256 RMS(Int)= 0.00073012 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073012 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02784 0.00024 -0.00005 0.00064 0.00059 2.02843 R2 2.02699 0.00022 -0.00137 -0.00105 -0.00243 2.02456 R3 2.48760 0.00012 0.00036 -0.00118 -0.00008 2.48753 R4 4.98953 0.00152 0.06841 0.13316 0.20095 5.19048 R5 2.03713 -0.00035 -0.00025 -0.00128 -0.00153 2.03560 R6 2.86026 0.00038 0.00320 0.00397 0.00758 2.86784 R7 2.05112 0.00021 -0.00046 0.00050 0.00004 2.05116 R8 2.05828 -0.00059 0.00011 -0.00164 -0.00153 2.05675 R9 2.92275 -0.00033 0.00284 0.00272 0.00517 2.92792 R10 2.05238 0.00007 -0.00098 -0.00009 -0.00108 2.05131 R11 2.05023 -0.00027 -0.00043 -0.00113 -0.00156 2.04867 R12 2.87532 -0.00065 0.00221 0.00153 0.00407 2.87939 R13 2.03377 0.00009 0.00022 0.00020 0.00042 2.03419 R14 2.48703 0.00092 -0.00164 -0.00001 -0.00141 2.48562 R15 2.02961 -0.00039 0.00026 -0.00029 -0.00003 2.02958 R16 2.02313 0.00030 0.00136 0.00345 0.00471 2.02785 A1 2.03243 -0.00046 -0.00014 -0.00197 -0.00205 2.03038 A2 2.11158 -0.00024 -0.00116 0.00039 -0.00052 2.11106 A3 2.14455 -0.00076 0.01278 0.02175 0.03537 2.17992 A4 2.13889 0.00073 0.00144 0.00196 0.00285 2.14174 A5 1.20502 0.00059 -0.00626 -0.00216 -0.00838 1.19664 A6 1.38344 0.00121 -0.00043 -0.00252 -0.00393 1.37951 A7 2.06579 0.00054 -0.00039 0.00257 0.00258 2.06837 A8 2.23677 -0.00079 -0.00067 -0.00506 -0.00681 2.22997 A9 1.97993 0.00025 0.00129 0.00306 0.00478 1.98471 A10 1.90497 -0.00026 0.00123 -0.00323 -0.00114 1.90383 A11 1.85523 0.00100 -0.00171 0.00496 0.00384 1.85907 A12 2.05103 -0.00083 -0.00138 -0.00336 -0.00706 2.04397 A13 1.85588 -0.00002 -0.00019 0.00180 0.00133 1.85721 A14 1.89297 0.00084 -0.00054 0.00355 0.00338 1.89634 A15 1.89432 -0.00069 0.00269 -0.00325 0.00036 1.89468 A16 1.91527 -0.00019 -0.00259 -0.00173 -0.00500 1.91026 A17 1.87860 -0.00017 0.00237 -0.00111 0.00216 1.88075 A18 2.00613 0.00065 0.00344 0.00782 0.01097 2.01710 A19 1.85141 0.00017 0.00096 0.00111 0.00202 1.85343 A20 1.92379 -0.00014 -0.00300 -0.00121 -0.00397 1.91981 A21 1.88142 -0.00035 -0.00113 -0.00543 -0.00664 1.87478 A22 2.01189 -0.00113 -0.00049 -0.00514 -0.00568 2.00622 A23 2.19850 0.00064 0.00286 0.00535 0.00711 2.20561 A24 2.07243 0.00051 -0.00245 0.00127 -0.00118 2.07125 A25 2.12185 -0.00061 -0.00044 -0.00122 -0.00135 2.12050 A26 2.11784 0.00060 0.00160 0.00047 0.00076 2.11860 A27 2.04349 0.00000 -0.00076 0.00075 0.00037 2.04386 A28 2.27146 -0.00244 -0.01722 -0.04496 -0.06290 2.20856 D1 -0.00223 -0.00015 -0.00546 -0.00258 -0.00774 -0.00997 D2 3.09652 -0.00011 0.00041 0.01523 0.01604 3.11256 D3 3.11280 0.00102 -0.00055 0.01514 0.01466 3.12747 D4 -0.07164 0.00106 0.00532 0.03295 0.03845 -0.03318 D5 2.12784 -0.00038 0.00916 0.02158 0.03150 2.15934 D6 -1.05660 -0.00034 0.01503 0.03939 0.05529 -1.00131 D7 -2.75444 0.00062 0.01527 0.06604 0.08126 -2.67318 D8 -0.85753 0.00053 0.00950 0.05843 0.06731 -0.79022 D9 1.43278 0.00026 0.01510 0.06379 0.07854 1.51132 D10 2.22256 -0.00013 -0.02362 -0.06868 -0.09234 2.13022 D11 -2.06554 0.00024 -0.02412 -0.06559 -0.08937 -2.15491 D12 0.05886 -0.00041 -0.02288 -0.06815 -0.09056 -0.03170 D13 -0.96013 -0.00008 -0.01803 -0.05160 -0.06954 -1.02967 D14 1.03496 0.00028 -0.01854 -0.04851 -0.06656 0.96839 D15 -3.12383 -0.00037 -0.01730 -0.05107 -0.06776 3.09160 D16 -0.74233 -0.00008 0.02223 0.03876 0.06121 -0.68112 D17 -2.74965 -0.00009 0.02113 0.03895 0.06025 -2.68941 D18 1.43732 0.00007 0.01872 0.04168 0.06012 1.49744 D19 -2.91205 0.00017 0.02207 0.04266 0.06521 -2.84684 D20 1.36381 0.00017 0.02097 0.04285 0.06426 1.42806 D21 -0.73240 0.00033 0.01856 0.04558 0.06413 -0.66828 D22 1.36177 0.00012 0.02116 0.04038 0.06167 1.42344 D23 -0.64556 0.00012 0.02007 0.04057 0.06071 -0.58485 D24 -2.74177 0.00028 0.01766 0.04330 0.06058 -2.68119 D25 2.42768 0.00058 -0.01092 0.09380 0.08443 2.51211 D26 -0.68476 -0.00014 0.00559 0.03298 0.03997 -0.64479 D27 -1.68032 0.00071 -0.01420 0.09650 0.08285 -1.59747 D28 1.49042 -0.00001 0.00231 0.03568 0.03840 1.52882 D29 0.33303 0.00064 -0.01530 0.09414 0.07948 0.41251 D30 -2.77941 -0.00008 0.00121 0.03332 0.03503 -2.74439 D31 3.10378 0.00093 -0.01268 0.05617 0.04465 -3.13475 D32 -0.03797 0.00003 0.00601 0.01312 0.02122 -0.01675 D33 -0.00774 0.00021 0.00437 -0.00647 -0.00123 -0.00897 D34 3.13369 -0.00068 0.02306 -0.04952 -0.02467 3.10903 D35 -0.39618 0.00011 -0.01532 -0.05991 -0.07398 -0.47016 D36 2.74526 -0.00075 0.00257 -0.10111 -0.09643 2.64883 Item Value Threshold Converged? Maximum Force 0.002441 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.214778 0.001800 NO RMS Displacement 0.053001 0.001200 NO Predicted change in Energy=-4.883814D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.167936 -4.254711 -1.689927 2 1 0 3.911553 -4.996221 -1.912158 3 1 0 2.423744 -4.528951 -0.969672 4 6 0 3.189284 -3.077038 -2.277626 5 1 0 3.976891 -2.868239 -2.982200 6 6 0 2.203944 -1.935421 -2.107612 7 1 0 2.738190 -1.052844 -1.770279 8 1 0 1.824119 -1.703990 -3.100967 9 6 0 0.999680 -2.176877 -1.163127 10 1 0 0.637669 -3.192179 -1.291313 11 1 0 0.193562 -1.525932 -1.482097 12 6 0 1.254943 -1.897132 0.312768 13 1 0 0.420532 -1.474757 0.845772 14 6 0 2.368308 -2.136656 0.970910 15 1 0 2.460787 -1.912928 2.017279 16 1 0 3.216709 -2.584152 0.489778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073401 0.000000 3 H 1.071353 1.822140 0.000000 4 C 1.316343 2.082907 2.098773 0.000000 5 H 2.060747 2.382764 3.036527 1.077193 0.000000 6 C 2.546143 3.510359 2.840707 1.517593 2.185954 7 H 3.231577 4.116690 3.580946 2.135006 2.509740 8 H 3.209837 4.075467 3.589203 2.104003 2.450307 9 C 3.048975 4.121741 2.756381 2.616633 3.556796 10 H 2.773107 3.789239 2.253992 2.738031 3.756919 11 H 4.041822 5.104048 3.775502 3.465999 4.285519 12 C 3.637102 4.648895 3.152335 3.441511 4.382792 13 H 4.658985 5.673986 4.078823 4.470896 5.407666 14 C 3.493654 4.344053 3.080910 3.480131 4.330108 15 H 4.441552 5.201144 3.970746 4.509110 5.310931 16 H 2.746681 3.474216 2.557543 2.811088 3.565559 6 7 8 9 10 6 C 0.000000 7 H 1.085428 0.000000 8 H 1.088385 1.740761 0.000000 9 C 1.549389 2.157430 2.158367 0.000000 10 H 2.167718 3.036174 2.626256 1.085505 0.000000 11 H 2.144897 2.604226 2.304595 1.084111 1.734937 12 C 2.600059 2.692941 3.466245 1.523706 2.152033 13 H 3.480696 3.520408 4.195159 2.205461 2.750240 14 C 3.089467 2.970788 4.130802 2.535522 3.037580 15 H 4.132940 3.893879 5.161923 3.509912 3.988361 16 H 2.862337 2.771595 3.950625 2.795207 3.192715 11 12 13 14 15 11 H 0.000000 12 C 2.117984 0.000000 13 H 2.339468 1.076446 0.000000 14 C 3.334629 1.315335 2.060971 0.000000 15 H 4.187566 2.087982 2.393128 1.074009 0.000000 16 H 3.761321 2.086110 3.029207 1.073091 1.831726 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.734193 -0.977244 0.518613 2 1 0 -2.581093 -1.636625 0.531507 3 1 0 -0.965813 -1.176461 1.238129 4 6 0 -1.660517 0.013451 -0.345015 5 1 0 -2.466456 0.143970 -1.047704 6 6 0 -0.561501 1.051636 -0.477019 7 1 0 -0.149796 1.006932 -1.480342 8 1 0 -1.041686 2.023998 -0.384733 9 6 0 0.604456 0.978895 0.540752 10 1 0 0.213472 0.723522 1.520669 11 1 0 1.025386 1.973681 0.633029 12 6 0 1.741966 0.034806 0.171365 13 1 0 2.723773 0.374915 0.452643 14 6 0 1.625285 -1.130192 -0.428028 15 1 0 2.483889 -1.737284 -0.646510 16 1 0 0.665341 -1.524757 -0.700700 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4103506 2.5497778 2.0508107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5848460213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.685065199 A.U. after 11 cycles Convg = 0.3013D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131728 0.000283329 -0.001086496 2 1 0.000067338 -0.000215577 0.000520118 3 1 -0.000927050 -0.000519285 0.000477336 4 6 -0.000275006 0.001034356 0.001257574 5 1 -0.000196081 0.000249675 -0.000205524 6 6 0.000242454 -0.001351009 0.000060726 7 1 0.000578932 -0.000010927 -0.000079039 8 1 -0.000639046 0.000180174 0.000835560 9 6 0.001107073 0.001303961 0.000585385 10 1 -0.000757494 -0.000059384 0.000471616 11 1 -0.000010091 0.000373981 -0.000567124 12 6 -0.001771844 -0.001549308 -0.001438635 13 1 -0.000535029 -0.000130225 -0.000653230 14 6 0.002094449 -0.001845221 -0.001407551 15 1 0.000091687 0.000014434 -0.000510073 16 1 0.001061437 0.002241027 0.001739355 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241027 RMS 0.000927361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002335836 RMS 0.000663208 Search for a local minimum. Step number 9 out of a maximum of 90 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 8 9 DE= -6.45D-04 DEPred=-4.88D-04 R= 1.32D+00 SS= 1.41D+00 RLast= 4.30D-01 DXNew= 3.4520D+00 1.2914D+00 Trust test= 1.32D+00 RLast= 4.30D-01 DXMaxT set to 2.05D+00 Eigenvalues --- 0.00195 0.00488 0.01160 0.01346 0.01576 Eigenvalues --- 0.01805 0.02514 0.02679 0.03376 0.04895 Eigenvalues --- 0.04998 0.05352 0.05785 0.06422 0.09545 Eigenvalues --- 0.09767 0.09989 0.11132 0.12733 0.13765 Eigenvalues --- 0.15226 0.16000 0.16107 0.16522 0.18698 Eigenvalues --- 0.19817 0.20981 0.27983 0.28158 0.28822 Eigenvalues --- 0.37082 0.37209 0.37220 0.37230 0.37230 Eigenvalues --- 0.37232 0.37269 0.37328 0.37855 0.44089 Eigenvalues --- 0.51802 0.552921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-9.56382725D-05. DIIS coeffs: 1.38518 -0.16518 -0.22000 Iteration 1 RMS(Cart)= 0.06034834 RMS(Int)= 0.00376494 Iteration 2 RMS(Cart)= 0.00375090 RMS(Int)= 0.00155636 Iteration 3 RMS(Cart)= 0.00003987 RMS(Int)= 0.00155623 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00155623 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02843 0.00009 0.00020 0.00050 0.00070 2.02913 R2 2.02456 0.00110 -0.00177 0.00111 -0.00066 2.02390 R3 2.48753 0.00021 0.00019 -0.00069 0.00099 2.48851 R4 5.19048 0.00000 0.11893 0.06403 0.18197 5.37245 R5 2.03560 0.00004 -0.00074 -0.00020 -0.00094 2.03466 R6 2.86784 -0.00117 0.00486 -0.00369 0.00211 2.86994 R7 2.05116 0.00025 -0.00026 0.00130 0.00104 2.05220 R8 2.05675 -0.00050 -0.00052 -0.00183 -0.00236 2.05439 R9 2.92792 -0.00134 0.00372 -0.00144 0.00158 2.92950 R10 2.05131 0.00025 -0.00101 0.00130 0.00029 2.05159 R11 2.04867 0.00040 -0.00086 0.00143 0.00057 2.04924 R12 2.87939 -0.00234 0.00291 -0.00456 -0.00142 2.87797 R13 2.03419 0.00004 0.00030 0.00009 0.00038 2.03457 R14 2.48562 0.00190 -0.00154 0.00446 0.00311 2.48873 R15 2.02958 -0.00049 0.00015 -0.00094 -0.00079 2.02879 R16 2.02785 -0.00160 0.00264 0.00112 0.00367 2.03152 A1 2.03038 -0.00027 -0.00088 -0.00216 -0.00306 2.02731 A2 2.11106 0.00027 -0.00091 0.00332 0.00333 2.11439 A3 2.17992 -0.00057 0.02138 0.00883 0.03189 2.21182 A4 2.14174 0.00000 0.00197 -0.00115 -0.00030 2.14144 A5 1.19664 0.00063 -0.00703 0.00928 0.00225 1.19888 A6 1.37951 -0.00021 -0.00177 -0.01434 -0.01808 1.36143 A7 2.06837 0.00029 0.00075 0.00443 0.00608 2.07445 A8 2.22997 0.00010 -0.00303 -0.00329 -0.00854 2.22142 A9 1.98471 -0.00040 0.00262 -0.00093 0.00258 1.98728 A10 1.90383 -0.00042 0.00031 -0.00658 -0.00499 1.89884 A11 1.85907 0.00076 0.00044 0.00633 0.00820 1.86727 A12 2.04397 -0.00012 -0.00356 0.00641 -0.00145 2.04252 A13 1.85721 0.00004 0.00040 0.00030 0.00018 1.85739 A14 1.89634 0.00068 0.00097 0.00149 0.00319 1.89953 A15 1.89468 -0.00094 0.00177 -0.00840 -0.00495 1.88973 A16 1.91026 0.00046 -0.00350 0.00605 0.00174 1.91201 A17 1.88075 -0.00003 0.00227 -0.00613 -0.00193 1.87882 A18 2.01710 -0.00039 0.00631 0.00660 0.01109 2.02820 A19 1.85343 -0.00015 0.00136 -0.00198 -0.00088 1.85255 A20 1.91981 -0.00025 -0.00335 -0.00365 -0.00650 1.91332 A21 1.87478 0.00038 -0.00324 -0.00185 -0.00451 1.87027 A22 2.00622 -0.00100 -0.00248 -0.00879 -0.00977 1.99644 A23 2.20561 0.00028 0.00447 0.00441 0.00566 2.21127 A24 2.07125 0.00072 -0.00194 0.00461 0.00420 2.07546 A25 2.12050 -0.00056 -0.00079 0.00018 0.00096 2.12147 A26 2.11860 0.00130 0.00126 -0.00099 -0.00325 2.11535 A27 2.04386 -0.00073 -0.00032 0.00045 0.00190 2.04576 A28 2.20856 -0.00231 -0.03468 -0.03814 -0.07472 2.13385 D1 -0.00997 0.00018 -0.00630 0.00749 0.00166 -0.00831 D2 3.11256 -0.00004 0.00643 0.02202 0.02931 -3.14132 D3 3.12747 0.00011 0.00532 0.01035 0.01575 -3.13997 D4 -0.03318 -0.00011 0.01804 0.02488 0.04340 0.01021 D5 2.15934 -0.00056 0.01769 0.00997 0.02917 2.18850 D6 -1.00131 -0.00079 0.03042 0.02450 0.05681 -0.94450 D7 -2.67318 0.00022 0.04057 0.07121 0.11121 -2.56197 D8 -0.79022 0.00038 0.03169 0.07253 0.10304 -0.68718 D9 1.51132 0.00014 0.03942 0.07547 0.11413 1.62545 D10 2.13022 0.00009 -0.04990 -0.05262 -0.10279 2.02743 D11 -2.15491 0.00032 -0.04906 -0.05219 -0.10079 -2.25570 D12 -0.03170 -0.00039 -0.04877 -0.05393 -0.10180 -0.13350 D13 -1.02967 -0.00012 -0.03773 -0.03862 -0.07627 -1.10594 D14 0.96839 0.00012 -0.03689 -0.03819 -0.07427 0.89412 D15 3.09160 -0.00059 -0.03660 -0.03994 -0.07528 3.01632 D16 -0.68112 0.00008 0.03707 -0.00586 0.03129 -0.64983 D17 -2.68941 0.00004 0.03603 -0.00336 0.03247 -2.65693 D18 1.49744 -0.00017 0.03452 -0.00073 0.03250 1.52994 D19 -2.84684 0.00017 0.03852 -0.00306 0.03643 -2.81041 D20 1.42806 0.00012 0.03748 -0.00056 0.03761 1.46568 D21 -0.66828 -0.00009 0.03597 0.00207 0.03764 -0.63064 D22 1.42344 0.00025 0.03660 0.00027 0.03717 1.46061 D23 -0.58485 0.00021 0.03557 0.00277 0.03835 -0.54650 D24 -2.68119 0.00000 0.03405 0.00540 0.03838 -2.64281 D25 2.51211 0.00029 0.02589 0.07897 0.10795 2.62006 D26 -0.64479 0.00078 0.01879 0.09672 0.11789 -0.52690 D27 -1.59747 0.00039 0.02329 0.08919 0.11344 -1.48403 D28 1.52882 0.00088 0.01619 0.10694 0.12339 1.65221 D29 0.41251 0.00030 0.02133 0.08395 0.10664 0.51915 D30 -2.74439 0.00079 0.01423 0.10169 0.11658 -2.62780 D31 -3.13475 -0.00037 0.00950 -0.01229 -0.00025 -3.13500 D32 -0.01675 0.00008 0.01182 -0.03093 -0.01512 -0.03187 D33 -0.00897 0.00012 0.00218 0.00594 0.00999 0.00101 D34 3.10903 0.00057 0.00449 -0.01269 -0.00488 3.10415 D35 -0.47016 -0.00038 -0.03780 -0.05179 -0.08644 -0.55660 D36 2.64883 0.00005 -0.03558 -0.06965 -0.10069 2.54814 Item Value Threshold Converged? Maximum Force 0.002336 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.279355 0.001800 NO RMS Displacement 0.060641 0.001200 NO Predicted change in Energy=-3.763011D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.160061 -4.265646 -1.690750 2 1 0 3.880916 -5.027101 -1.922121 3 1 0 2.436148 -4.512948 -0.941190 4 6 0 3.173526 -3.104014 -2.310883 5 1 0 3.929124 -2.921388 -3.055862 6 6 0 2.227771 -1.935380 -2.095675 7 1 0 2.795749 -1.090725 -1.717113 8 1 0 1.857008 -1.642393 -3.074737 9 6 0 1.010150 -2.176330 -1.166943 10 1 0 0.632217 -3.182929 -1.317191 11 1 0 0.218004 -1.506559 -1.482949 12 6 0 1.238848 -1.932292 0.318836 13 1 0 0.363611 -1.609174 0.856169 14 6 0 2.370110 -2.082822 0.976120 15 1 0 2.436872 -1.892004 2.030504 16 1 0 3.257735 -2.436324 0.483316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073769 0.000000 3 H 1.071004 1.820421 0.000000 4 C 1.316865 2.085618 2.098781 0.000000 5 H 2.064465 2.392012 3.038729 1.076696 0.000000 6 C 2.542296 3.510235 2.831981 1.518708 2.188326 7 H 3.195863 4.088359 3.527461 2.132747 2.535373 8 H 3.239572 4.108647 3.623191 2.110220 2.435128 9 C 3.043309 4.115639 2.746674 2.617134 3.555774 10 H 2.775215 3.784304 2.272552 2.729818 3.736439 11 H 4.038742 5.099413 3.775187 3.460122 4.271791 12 C 3.629605 4.645455 3.111427 3.468621 4.427695 13 H 4.622096 5.636715 3.994723 4.490032 5.453327 14 C 3.535666 4.398990 3.096119 3.534501 4.403475 15 H 4.472684 5.247604 3.962363 4.567195 5.399775 16 H 2.842977 3.589792 2.648885 2.874099 3.634808 6 7 8 9 10 6 C 0.000000 7 H 1.085979 0.000000 8 H 1.087138 1.740320 0.000000 9 C 1.550226 2.160924 2.154515 0.000000 10 H 2.169841 3.036137 2.638624 1.085656 0.000000 11 H 2.144407 2.621549 2.288793 1.084412 1.734723 12 C 2.609185 2.697641 3.461576 1.522957 2.146783 13 H 3.506407 3.578529 4.205159 2.198332 2.696729 14 C 3.078624 2.901539 4.106908 2.539873 3.080549 15 H 4.131702 3.849088 5.144127 3.512840 4.016258 16 H 2.821873 2.620297 3.905394 2.800462 3.269952 11 12 13 14 15 11 H 0.000000 12 C 2.114191 0.000000 13 H 2.345892 1.076649 0.000000 14 C 3.318231 1.316979 2.065131 0.000000 15 H 4.173284 2.089663 2.399472 1.073590 0.000000 16 H 3.737729 2.087344 3.033009 1.075033 1.834091 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.728993 -0.991947 0.521849 2 1 0 -2.576464 -1.650170 0.560775 3 1 0 -0.937067 -1.200561 1.212053 4 6 0 -1.687540 0.015690 -0.324958 5 1 0 -2.519463 0.169322 -0.990972 6 6 0 -0.567035 1.026089 -0.498275 7 1 0 -0.150669 0.919208 -1.495555 8 1 0 -1.020645 2.013281 -0.458799 9 6 0 0.588552 0.980504 0.534072 10 1 0 0.188907 0.749778 1.516772 11 1 0 1.005606 1.978993 0.605017 12 6 0 1.738788 0.034793 0.214717 13 1 0 2.693398 0.349716 0.600352 14 6 0 1.665758 -1.093153 -0.461182 15 1 0 2.533126 -1.701845 -0.633697 16 1 0 0.726094 -1.459581 -0.833282 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4550080 2.5080568 2.0439598 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3074341362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.685596022 A.U. after 11 cycles Convg = 0.3814D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000342873 -0.000189859 -0.002689490 2 1 -0.000115484 0.000081239 0.000026914 3 1 -0.000536534 0.000215781 0.001539869 4 6 -0.000622685 0.001294865 0.003666964 5 1 0.000266940 0.000104443 -0.000001063 6 6 0.000042983 -0.002148239 0.000290811 7 1 0.000073681 0.000163254 -0.000212964 8 1 -0.000327852 0.000030570 0.000222847 9 6 0.001235375 0.001486513 0.000841280 10 1 -0.000609242 -0.000112278 0.000005257 11 1 -0.000217456 0.000398664 -0.000422326 12 6 0.000274850 -0.000873974 -0.001034509 13 1 -0.000163209 -0.000415828 -0.000002449 14 6 0.000484159 -0.003016091 -0.004028536 15 1 0.000327237 0.000268444 -0.000437048 16 1 0.000230111 0.002712495 0.002234443 ------------------------------------------------------------------- Cartesian Forces: Max 0.004028536 RMS 0.001260772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002915364 RMS 0.000801775 Search for a local minimum. Step number 10 out of a maximum of 90 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 9 10 DE= -5.31D-04 DEPred=-3.76D-04 R= 1.41D+00 SS= 1.41D+00 RLast= 4.90D-01 DXNew= 3.4520D+00 1.4698D+00 Trust test= 1.41D+00 RLast= 4.90D-01 DXMaxT set to 2.05D+00 Eigenvalues --- 0.00094 0.00477 0.01192 0.01347 0.01589 Eigenvalues --- 0.01847 0.02451 0.02559 0.03374 0.04870 Eigenvalues --- 0.05074 0.05341 0.05726 0.06447 0.09506 Eigenvalues --- 0.09821 0.09973 0.11488 0.12836 0.13741 Eigenvalues --- 0.14931 0.16007 0.16114 0.16585 0.19228 Eigenvalues --- 0.20197 0.21264 0.27799 0.28065 0.28260 Eigenvalues --- 0.37126 0.37201 0.37221 0.37230 0.37230 Eigenvalues --- 0.37241 0.37279 0.37321 0.37864 0.44055 Eigenvalues --- 0.51836 0.565341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.28534312D-04. DIIS coeffs: 1.99179 -0.91015 0.00897 -0.09062 EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.685065198855 Crem= 0.000D+00 En-DIIS coeffs: 0.76967 0.00000 0.00372 0.22661 Iteration 1 RMS(Cart)= 0.10847874 RMS(Int)= 0.04404505 Iteration 2 RMS(Cart)= 0.04505813 RMS(Int)= 0.00563899 Iteration 3 RMS(Cart)= 0.00236151 RMS(Int)= 0.00537645 Iteration 4 RMS(Cart)= 0.00002189 RMS(Int)= 0.00537644 Iteration 5 RMS(Cart)= 0.00000048 RMS(Int)= 0.00537644 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02913 -0.00014 -0.00027 0.00075 0.00048 2.02961 R2 2.02390 0.00139 0.00157 -0.00040 0.00117 2.02507 R3 2.48851 -0.00091 -0.00043 -0.00189 0.00207 2.49058 R4 5.37245 -0.00077 -0.13097 0.52973 0.39641 5.76885 R5 2.03466 0.00021 0.00073 -0.00210 -0.00138 2.03329 R6 2.86994 -0.00156 -0.00423 0.00490 0.00386 2.87380 R7 2.05220 0.00009 0.00004 0.00208 0.00212 2.05432 R8 2.05439 -0.00008 0.00083 -0.00478 -0.00395 2.05044 R9 2.92950 -0.00180 -0.00333 0.00292 -0.00188 2.92762 R10 2.05159 0.00032 0.00080 0.00090 0.00170 2.05329 R11 2.04924 0.00053 0.00050 0.00264 0.00314 2.05238 R12 2.87797 -0.00244 -0.00199 -0.00466 -0.00751 2.87046 R13 2.03457 0.00001 -0.00032 0.00111 0.00078 2.03535 R14 2.48873 -0.00053 0.00063 -0.00210 -0.00176 2.48697 R15 2.02879 -0.00036 0.00002 -0.00192 -0.00189 2.02690 R16 2.03152 -0.00292 -0.00278 0.00346 0.00114 2.03266 A1 2.02731 0.00009 0.00127 -0.00352 -0.00309 2.02423 A2 2.11439 0.00030 0.00008 0.00578 0.00986 2.12424 A3 2.21182 -0.00013 -0.02349 0.09685 0.07892 2.29074 A4 2.14144 -0.00039 -0.00149 -0.00241 -0.00685 2.13460 A5 1.19888 0.00046 0.00533 0.00522 0.00916 1.20804 A6 1.36143 -0.00110 0.00534 -0.06847 -0.06787 1.29357 A7 2.07445 -0.00038 -0.00175 0.00899 0.00935 2.08380 A8 2.22142 0.00075 0.00395 -0.01788 -0.01805 2.20337 A9 1.98728 -0.00036 -0.00250 0.00853 0.00776 1.99504 A10 1.89884 0.00005 0.00064 -0.00739 -0.00649 1.89235 A11 1.86727 0.00045 -0.00171 0.01669 0.01876 1.88602 A12 2.04252 -0.00048 0.00283 -0.00295 -0.00651 2.03601 A13 1.85739 -0.00009 -0.00023 -0.00326 -0.00426 1.85314 A14 1.89953 0.00044 -0.00118 0.00469 0.00365 1.90318 A15 1.88973 -0.00035 -0.00062 -0.00780 -0.00493 1.88480 A16 1.91201 0.00022 0.00237 -0.00267 0.00158 1.91359 A17 1.87882 0.00043 -0.00153 0.00096 0.00514 1.88396 A18 2.02820 -0.00112 -0.00723 0.03084 0.01029 2.03849 A19 1.85255 -0.00025 -0.00086 -0.00266 -0.00521 1.84734 A20 1.91332 0.00024 0.00429 -0.01695 -0.01007 1.90324 A21 1.87027 0.00054 0.00327 -0.01201 -0.00296 1.86731 A22 1.99644 -0.00015 0.00387 -0.02035 -0.00914 1.98730 A23 2.21127 0.00008 -0.00473 0.01797 -0.00174 2.20953 A24 2.07546 0.00007 0.00084 0.00235 0.01076 2.08621 A25 2.12147 -0.00079 0.00037 0.00000 0.00688 2.12834 A26 2.11535 0.00214 -0.00042 -0.00070 -0.01508 2.10027 A27 2.04576 -0.00132 -0.00005 0.00042 0.00778 2.05354 A28 2.13385 -0.00264 0.04247 -0.24193 -0.20752 1.92633 D1 -0.00831 0.00014 0.00481 -0.00218 0.00368 -0.00464 D2 -3.14132 -0.00031 -0.01070 0.05280 0.04535 -3.09596 D3 -3.13997 -0.00072 -0.00666 0.01751 0.01111 -3.12885 D4 0.01021 -0.00118 -0.02218 0.07250 0.05279 0.06301 D5 2.18850 -0.00061 -0.01970 0.07270 0.05920 2.24770 D6 -0.94450 -0.00106 -0.03521 0.12769 0.10088 -0.84362 D7 -2.56197 -0.00016 -0.05388 0.31336 0.25631 -2.30566 D8 -0.68718 0.00029 -0.04517 0.29545 0.24690 -0.44028 D9 1.62545 0.00030 -0.05382 0.33862 0.28368 1.90913 D10 2.02743 0.00018 0.05971 -0.23736 -0.17885 1.84858 D11 -2.25570 0.00033 0.05888 -0.23621 -0.17741 -2.43311 D12 -0.13350 -0.00010 0.05861 -0.23526 -0.17352 -0.30702 D13 -1.10594 -0.00025 0.04486 -0.18471 -0.13902 -1.24496 D14 0.89412 -0.00010 0.04403 -0.18356 -0.13759 0.75654 D15 3.01632 -0.00053 0.04376 -0.18261 -0.13370 2.88263 D16 -0.64983 0.00012 -0.03520 0.03910 0.00221 -0.64762 D17 -2.65693 0.00006 -0.03457 0.04310 0.00476 -2.65217 D18 1.52994 -0.00023 -0.03304 0.03776 -0.00214 1.52780 D19 -2.81041 0.00004 -0.03721 0.04735 0.01277 -2.79764 D20 1.46568 -0.00001 -0.03658 0.05135 0.01532 1.48099 D21 -0.63064 -0.00031 -0.03505 0.04601 0.00841 -0.62222 D22 1.46061 0.00010 -0.03600 0.05289 0.01851 1.47911 D23 -0.54650 0.00004 -0.03536 0.05689 0.02106 -0.52544 D24 -2.64281 -0.00025 -0.03383 0.05154 0.01415 -2.62866 D25 2.62006 0.00063 -0.03748 0.36030 0.32980 2.94986 D26 -0.52690 0.00090 -0.03985 0.35407 0.31717 -0.20973 D27 -1.48403 0.00027 -0.03633 0.36627 0.33135 -1.15268 D28 1.65221 0.00054 -0.03871 0.36004 0.31871 1.97092 D29 0.51915 0.00039 -0.03330 0.34816 0.31869 0.83784 D30 -2.62780 0.00066 -0.03568 0.34194 0.30606 -2.32175 D31 -3.13500 -0.00047 -0.00230 -0.00086 0.00689 -3.12812 D32 -0.03187 0.00037 -0.00516 -0.00981 -0.00477 -0.03664 D33 0.00101 -0.00019 -0.00475 -0.00739 -0.00645 -0.00544 D34 3.10415 0.00065 -0.00761 -0.01634 -0.01811 3.08604 D35 -0.55660 -0.00070 0.04653 -0.27153 -0.20905 -0.76565 D36 2.54814 0.00011 0.04380 -0.28012 -0.22020 2.32793 Item Value Threshold Converged? Maximum Force 0.002915 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.745898 0.001800 NO RMS Displacement 0.144113 0.001200 NO Predicted change in Energy=-5.134949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.132247 -4.283969 -1.663888 2 1 0 3.806048 -5.087625 -1.895523 3 1 0 2.448396 -4.462165 -0.858301 4 6 0 3.138551 -3.156274 -2.346005 5 1 0 3.838093 -3.031736 -3.153989 6 6 0 2.273295 -1.935742 -2.073396 7 1 0 2.896921 -1.165253 -1.627049 8 1 0 1.939896 -1.539942 -3.027080 9 6 0 1.024442 -2.153995 -1.182976 10 1 0 0.583286 -3.122141 -1.403602 11 1 0 0.278730 -1.416886 -1.466055 12 6 0 1.223383 -2.030301 0.317832 13 1 0 0.304150 -2.003886 0.878526 14 6 0 2.373630 -1.975632 0.954960 15 1 0 2.427468 -1.900046 2.023525 16 1 0 3.299313 -2.052436 0.412553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074023 0.000000 3 H 1.071623 1.819409 0.000000 4 C 1.317960 2.092511 2.096408 0.000000 5 H 2.070437 2.410694 3.040982 1.075968 0.000000 6 C 2.533706 3.509322 2.808902 1.520751 2.194875 7 H 3.127799 4.035293 3.414935 2.130598 2.588650 8 H 3.287808 4.165213 3.674448 2.124422 2.417583 9 C 3.034948 4.105026 2.731429 2.612787 3.545695 10 H 2.813325 3.806746 2.360435 2.723723 3.696728 11 H 4.049921 5.108888 3.788210 3.460976 4.257455 12 C 3.556683 4.573437 2.966127 3.468675 4.460170 13 H 4.434048 5.428451 3.695605 4.445157 5.459524 14 C 3.572435 4.456633 3.078369 3.588230 4.488148 15 H 4.447114 5.236419 3.856140 4.601798 5.484272 16 H 3.052746 3.846604 2.854107 2.975558 3.737584 6 7 8 9 10 6 C 0.000000 7 H 1.087101 0.000000 8 H 1.085047 1.736772 0.000000 9 C 1.549231 2.163560 2.148450 0.000000 10 H 2.170782 3.038462 2.641861 1.086554 0.000000 11 H 2.148572 2.635178 2.282853 1.086071 1.733363 12 C 2.613279 2.707693 3.455760 1.518980 2.136627 13 H 3.549087 3.701847 4.259656 2.188868 2.556661 14 C 3.030280 2.756323 4.029218 2.534342 3.175316 15 H 4.099977 3.753265 5.086848 3.509220 4.079182 16 H 2.691890 2.260307 3.733864 2.780479 3.437949 11 12 13 14 15 11 H 0.000000 12 C 2.109715 0.000000 13 H 2.417079 1.077063 0.000000 14 C 3.249940 1.316050 2.071083 0.000000 15 H 4.126462 2.091932 2.414599 1.072587 0.000000 16 H 3.613448 2.078207 3.031582 1.075637 1.838088 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.697311 -1.026331 0.518700 2 1 0 -2.537941 -1.689514 0.602696 3 1 0 -0.853382 -1.257479 1.137353 4 6 0 -1.716552 0.018198 -0.284798 5 1 0 -2.593604 0.212893 -0.876897 6 6 0 -0.570698 0.988656 -0.525445 7 1 0 -0.148947 0.785762 -1.506643 8 1 0 -0.983496 1.990878 -0.575193 9 6 0 0.569097 0.992153 0.523826 10 1 0 0.152312 0.844102 1.516284 11 1 0 1.012219 1.983669 0.533179 12 6 0 1.700928 0.002204 0.308736 13 1 0 2.551445 0.166967 0.948687 14 6 0 1.713987 -1.001958 -0.541837 15 1 0 2.552764 -1.665422 -0.623775 16 1 0 0.851922 -1.209385 -1.150780 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4863386 2.4847706 2.0714909 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.5526574467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686201409 A.U. after 13 cycles Convg = 0.3356D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001903581 -0.000184908 -0.003684942 2 1 -0.000368026 0.000491430 -0.001127568 3 1 0.000695156 0.000946777 0.001937527 4 6 -0.000236985 0.001285174 0.006615248 5 1 0.000744778 -0.000052307 0.000113884 6 6 -0.000867364 -0.001907184 0.000435298 7 1 -0.000576917 0.000486678 -0.001191822 8 1 0.000024725 -0.000673364 -0.000897688 9 6 0.000152507 0.001242593 0.000325931 10 1 0.000449335 -0.000010238 -0.000275191 11 1 -0.000023258 0.000712846 -0.000272493 12 6 -0.000420202 -0.002949816 -0.000902039 13 1 0.000332426 0.001033759 0.000354598 14 6 0.000960202 -0.003193432 -0.005805562 15 1 0.000570754 0.000767181 -0.000140921 16 1 0.000466450 0.002004813 0.004515742 ------------------------------------------------------------------- Cartesian Forces: Max 0.006615248 RMS 0.001836016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003857601 RMS 0.001063891 Search for a local minimum. Step number 11 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -6.05D-04 DEPred=-5.13D-04 R= 1.18D+00 SS= 1.41D+00 RLast= 1.14D+00 DXNew= 3.4520D+00 3.4189D+00 Trust test= 1.18D+00 RLast= 1.14D+00 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.00475 0.01240 0.01460 0.01636 Eigenvalues --- 0.01886 0.02241 0.02549 0.03359 0.04711 Eigenvalues --- 0.05016 0.05316 0.05651 0.06422 0.09105 Eigenvalues --- 0.09918 0.09954 0.11591 0.12987 0.13916 Eigenvalues --- 0.14813 0.15979 0.16087 0.16510 0.18415 Eigenvalues --- 0.20567 0.21235 0.27190 0.27976 0.28270 Eigenvalues --- 0.37019 0.37203 0.37222 0.37230 0.37231 Eigenvalues --- 0.37241 0.37282 0.37304 0.37896 0.41978 Eigenvalues --- 0.52059 0.561591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.65886116D-04 EMin= 1.14683128D-03 Quartic linear search produced a step of -0.20481. Iteration 1 RMS(Cart)= 0.02101387 RMS(Int)= 0.00142489 Iteration 2 RMS(Cart)= 0.00038853 RMS(Int)= 0.00139283 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00139283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02961 -0.00036 -0.00010 -0.00045 -0.00054 2.02906 R2 2.02507 0.00086 -0.00024 0.00174 0.00150 2.02658 R3 2.49058 -0.00254 -0.00042 -0.00218 -0.00385 2.48673 R4 5.76885 -0.00072 -0.08119 0.13310 0.05261 5.82146 R5 2.03329 0.00039 0.00028 0.00020 0.00048 2.03376 R6 2.87380 -0.00216 -0.00079 -0.00452 -0.00623 2.86757 R7 2.05432 -0.00048 -0.00043 -0.00031 -0.00075 2.05358 R8 2.05044 0.00054 0.00081 -0.00064 0.00017 2.05061 R9 2.92762 -0.00194 0.00039 -0.00545 -0.00464 2.92298 R10 2.05329 -0.00012 -0.00035 0.00018 -0.00016 2.05313 R11 2.05238 0.00057 -0.00064 0.00181 0.00116 2.05354 R12 2.87046 -0.00133 0.00154 -0.00450 -0.00273 2.86773 R13 2.03535 -0.00007 -0.00016 0.00000 -0.00016 2.03520 R14 2.48697 0.00037 0.00036 0.00219 0.00258 2.48955 R15 2.02690 -0.00006 0.00039 -0.00073 -0.00034 2.02655 R16 2.03266 -0.00340 -0.00023 -0.00537 -0.00576 2.02690 A1 2.02423 0.00052 0.00063 0.00339 0.00417 2.02840 A2 2.12424 -0.00013 -0.00202 -0.00009 -0.00295 2.12129 A3 2.29074 -0.00006 -0.01616 0.02393 0.00625 2.29699 A4 2.13460 -0.00038 0.00140 -0.00331 -0.00122 2.13338 A5 1.20804 -0.00013 -0.00188 0.00369 0.00211 1.21015 A6 1.29357 -0.00057 0.01390 -0.02233 -0.00716 1.28641 A7 2.08380 -0.00106 -0.00191 -0.00029 -0.00269 2.08111 A8 2.20337 0.00142 0.00370 0.00044 0.00464 2.20801 A9 1.99504 -0.00032 -0.00159 0.00104 -0.00102 1.99402 A10 1.89235 0.00061 0.00133 0.00386 0.00513 1.89749 A11 1.88602 0.00023 -0.00384 -0.00001 -0.00483 1.88120 A12 2.03601 -0.00188 0.00133 -0.00582 -0.00294 2.03307 A13 1.85314 -0.00044 0.00087 -0.00290 -0.00182 1.85132 A14 1.90318 0.00084 -0.00075 0.00894 0.00816 1.91134 A15 1.88480 0.00072 0.00101 -0.00408 -0.00396 1.88083 A16 1.91359 -0.00012 -0.00032 -0.00203 -0.00280 1.91078 A17 1.88396 0.00012 -0.00105 -0.00085 -0.00336 1.88060 A18 2.03849 -0.00109 -0.00211 0.00429 0.00550 2.04399 A19 1.84734 0.00012 0.00107 0.00038 0.00186 1.84921 A20 1.90324 0.00008 0.00206 -0.00394 -0.00251 1.90073 A21 1.86731 0.00103 0.00061 0.00201 0.00116 1.86847 A22 1.98730 0.00050 0.00187 -0.00483 -0.00481 1.98249 A23 2.20953 0.00012 0.00036 0.00728 0.01109 2.22062 A24 2.08621 -0.00061 -0.00220 -0.00213 -0.00616 2.08005 A25 2.12834 -0.00074 -0.00141 -0.00432 -0.00725 2.12109 A26 2.10027 0.00265 0.00309 0.01337 0.01973 2.12000 A27 2.05354 -0.00187 -0.00159 -0.00888 -0.01222 2.04132 A28 1.92633 -0.00386 0.04250 -0.08321 -0.03864 1.88769 D1 -0.00464 -0.00026 -0.00075 -0.00090 -0.00197 -0.00660 D2 -3.09596 -0.00126 -0.00929 -0.03174 -0.04193 -3.13789 D3 -3.12885 -0.00113 -0.00228 0.00012 -0.00219 -3.13104 D4 0.06301 -0.00213 -0.01081 -0.03072 -0.04215 0.02086 D5 2.24770 -0.00068 -0.01212 0.01479 0.00104 2.24874 D6 -0.84362 -0.00168 -0.02066 -0.01604 -0.03892 -0.88254 D7 -2.30566 -0.00098 -0.05250 0.04457 -0.00730 -2.31296 D8 -0.44028 -0.00038 -0.05057 0.04894 -0.00079 -0.44107 D9 1.90913 -0.00031 -0.05810 0.05988 0.00180 1.91093 D10 1.84858 0.00065 0.03663 0.02563 0.06260 1.91118 D11 -2.43311 0.00058 0.03634 0.02419 0.06059 -2.37252 D12 -0.30702 0.00040 0.03554 0.01476 0.04958 -0.25744 D13 -1.24496 -0.00028 0.02847 -0.00382 0.02441 -1.22055 D14 0.75654 -0.00036 0.02818 -0.00525 0.02240 0.77893 D15 2.88263 -0.00053 0.02738 -0.01469 0.01140 2.89402 D16 -0.64762 0.00001 -0.00045 -0.04012 -0.04015 -0.68777 D17 -2.65217 -0.00013 -0.00098 -0.03905 -0.03909 -2.69126 D18 1.52780 -0.00085 0.00044 -0.04390 -0.04170 1.48609 D19 -2.79764 -0.00012 -0.00261 -0.04837 -0.05165 -2.84929 D20 1.48099 -0.00026 -0.00314 -0.04729 -0.05058 1.43041 D21 -0.62222 -0.00097 -0.00172 -0.05214 -0.05320 -0.67542 D22 1.47911 -0.00042 -0.00379 -0.04741 -0.05161 1.42751 D23 -0.52544 -0.00056 -0.00431 -0.04634 -0.05054 -0.57598 D24 -2.62866 -0.00127 -0.00290 -0.05119 -0.05316 -2.68181 D25 2.94986 0.00019 -0.06755 0.07774 0.00834 2.95820 D26 -0.20973 0.00070 -0.06496 0.09836 0.03268 -0.17705 D27 -1.15268 -0.00075 -0.06786 0.07491 0.00662 -1.14606 D28 1.97092 -0.00025 -0.06528 0.09553 0.03096 2.00187 D29 0.83784 -0.00005 -0.06527 0.07446 0.00816 0.84600 D30 -2.32175 0.00046 -0.06268 0.09508 0.03250 -2.28925 D31 -3.12812 -0.00050 -0.00141 -0.01574 -0.01995 3.13512 D32 -0.03664 0.00061 0.00098 -0.01173 -0.01347 -0.05010 D33 -0.00544 0.00004 0.00132 0.00592 0.00562 0.00018 D34 3.08604 0.00116 0.00371 0.00993 0.01210 3.09814 D35 -0.76565 -0.00011 0.04282 -0.02755 0.01063 -0.75502 D36 2.32793 0.00098 0.04510 -0.02362 0.01692 2.34485 Item Value Threshold Converged? Maximum Force 0.003858 0.000450 NO RMS Force 0.001064 0.000300 NO Maximum Displacement 0.075207 0.001800 NO RMS Displacement 0.021004 0.001200 NO Predicted change in Energy=-4.222375D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.123368 -4.280177 -1.659434 2 1 0 3.785539 -5.090034 -1.901441 3 1 0 2.435928 -4.454473 -0.854991 4 6 0 3.147364 -3.147738 -2.329250 5 1 0 3.851183 -3.028147 -3.134601 6 6 0 2.270700 -1.934002 -2.082316 7 1 0 2.884431 -1.139238 -1.666847 8 1 0 1.924370 -1.573799 -3.045555 9 6 0 1.029309 -2.150669 -1.185367 10 1 0 0.579360 -3.112407 -1.415625 11 1 0 0.289694 -1.402249 -1.456892 12 6 0 1.234085 -2.050259 0.314934 13 1 0 0.314444 -2.031070 0.875093 14 6 0 2.380640 -1.980972 0.960060 15 1 0 2.418940 -1.906146 2.029167 16 1 0 3.318498 -2.036652 0.442594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073735 0.000000 3 H 1.072419 1.822209 0.000000 4 C 1.315921 2.088732 2.094550 0.000000 5 H 2.067223 2.403409 3.038746 1.076222 0.000000 6 C 2.531878 3.505423 2.808274 1.517455 2.191434 7 H 3.150023 4.059042 3.442535 2.131193 2.580095 8 H 3.268548 4.139668 3.654934 2.118039 2.415712 9 C 3.024008 4.092607 2.719418 2.605527 3.540120 10 H 2.809823 3.798237 2.358452 2.725913 3.696864 11 H 4.043909 5.100815 3.779507 3.460350 4.259396 12 C 3.527046 4.545598 2.931449 3.443371 4.439004 13 H 4.401405 5.395823 3.656059 4.420430 5.438781 14 C 3.563669 4.452886 3.068497 3.573342 4.474967 15 H 4.442749 5.239696 3.848717 4.589984 5.474917 16 H 3.080584 3.877598 2.882449 2.991140 3.750086 6 7 8 9 10 6 C 0.000000 7 H 1.086707 0.000000 8 H 1.085136 1.735338 0.000000 9 C 1.546775 2.167093 2.143411 0.000000 10 H 2.166505 3.044644 2.614008 1.086468 0.000000 11 H 2.144365 2.616470 2.285924 1.086687 1.735007 12 C 2.614363 2.735152 3.463581 1.517537 2.133461 13 H 3.547201 3.723125 4.262915 2.184224 2.546932 14 C 3.044725 2.804097 4.052028 2.541211 3.188829 15 H 4.114250 3.803334 5.109585 3.510569 4.087262 16 H 2.735615 2.333132 3.784839 2.811341 3.480388 11 12 13 14 15 11 H 0.000000 12 C 2.109777 0.000000 13 H 2.415405 1.076980 0.000000 14 C 3.247866 1.317413 2.068549 0.000000 15 H 4.115848 2.088838 2.403413 1.072406 0.000000 16 H 3.631001 2.088363 3.035033 1.072590 1.828511 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.679379 -1.033887 -0.522939 2 1 0 2.520480 -1.694354 -0.619050 3 1 0 0.830730 -1.254536 -1.140347 4 6 0 1.703504 -0.003044 0.294636 5 1 0 2.584573 0.178956 0.885268 6 6 0 0.583658 0.995446 0.521862 7 1 0 0.169967 0.835695 1.513966 8 1 0 1.022215 1.987919 0.535472 9 6 0 -0.559468 0.998891 -0.520139 10 1 0 -0.143858 0.860313 -1.514361 11 1 0 -1.006181 1.989513 -0.518593 12 6 0 -1.685518 0.002532 -0.314715 13 1 0 -2.531733 0.169525 -0.959633 14 6 0 -1.720248 -0.994988 0.545126 15 1 0 -2.571029 -1.643854 0.617234 16 1 0 -0.883000 -1.218875 1.177059 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4509216 2.5025771 2.0820005 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.7131467990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686829334 A.U. after 12 cycles Convg = 0.8497D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002098990 -0.001619315 -0.001528819 2 1 0.000205534 0.000447811 -0.000168383 3 1 0.000928348 0.000386413 0.001048094 4 6 -0.000651490 0.001325467 0.002542282 5 1 0.000961451 0.000193081 0.000366882 6 6 -0.000379288 -0.001292362 0.001052456 7 1 -0.000699458 0.000562678 -0.000097254 8 1 0.000060754 -0.000452679 -0.001115864 9 6 0.000510798 0.000869765 0.000338023 10 1 0.000158700 0.000035879 -0.000617353 11 1 -0.000067824 0.000356902 0.000284881 12 6 0.001185225 -0.000333411 -0.000119953 13 1 0.000236134 0.000333627 0.000584414 14 6 -0.001683131 -0.002842101 -0.004310220 15 1 0.000235196 0.000411091 0.000414050 16 1 0.001098042 0.001617154 0.001326765 ------------------------------------------------------------------- Cartesian Forces: Max 0.004310220 RMS 0.001172020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002216035 RMS 0.000683728 Search for a local minimum. Step number 12 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -6.28D-04 DEPred=-4.22D-04 R= 1.49D+00 SS= 1.41D+00 RLast= 2.18D-01 DXNew= 5.0454D+00 6.5252D-01 Trust test= 1.49D+00 RLast= 2.18D-01 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00106 0.00358 0.01175 0.01503 0.01673 Eigenvalues --- 0.01891 0.02296 0.02526 0.03357 0.04581 Eigenvalues --- 0.04969 0.05344 0.05394 0.06485 0.08874 Eigenvalues --- 0.09949 0.09997 0.11281 0.12200 0.13238 Eigenvalues --- 0.14746 0.15978 0.16057 0.16538 0.17912 Eigenvalues --- 0.20614 0.21213 0.26647 0.28186 0.28313 Eigenvalues --- 0.36892 0.37198 0.37219 0.37230 0.37234 Eigenvalues --- 0.37241 0.37274 0.37315 0.37832 0.41272 Eigenvalues --- 0.53615 0.561171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.58874313D-04 EMin= 1.06191480D-03 Quartic linear search produced a step of 0.87297. Iteration 1 RMS(Cart)= 0.04956638 RMS(Int)= 0.00175699 Iteration 2 RMS(Cart)= 0.00212255 RMS(Int)= 0.00057867 Iteration 3 RMS(Cart)= 0.00000383 RMS(Int)= 0.00057867 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057867 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02906 -0.00017 -0.00048 -0.00003 -0.00050 2.02856 R2 2.02658 0.00013 0.00131 -0.00056 0.00075 2.02733 R3 2.48673 -0.00004 -0.00336 0.00311 0.00013 2.48686 R4 5.82146 -0.00079 0.04592 0.05000 0.09573 5.91719 R5 2.03376 0.00038 0.00042 0.00082 0.00124 2.03501 R6 2.86757 -0.00060 -0.00544 0.00173 -0.00357 2.86401 R7 2.05358 -0.00002 -0.00065 0.00107 0.00042 2.05400 R8 2.05061 0.00082 0.00015 0.00221 0.00235 2.05296 R9 2.92298 -0.00144 -0.00405 -0.00587 -0.01022 2.91276 R10 2.05313 0.00003 -0.00014 0.00067 0.00052 2.05365 R11 2.05354 0.00022 0.00102 0.00121 0.00222 2.05576 R12 2.86773 -0.00104 -0.00238 -0.00507 -0.00753 2.86020 R13 2.03520 0.00011 -0.00014 0.00084 0.00070 2.03590 R14 2.48955 -0.00173 0.00225 -0.00432 -0.00190 2.48765 R15 2.02655 0.00045 -0.00030 0.00157 0.00127 2.02783 R16 2.02690 -0.00093 -0.00503 0.00121 -0.00354 2.02336 A1 2.02840 0.00005 0.00364 -0.00039 0.00311 2.03151 A2 2.12129 0.00016 -0.00258 -0.00208 -0.00438 2.11691 A3 2.29699 -0.00018 0.00546 -0.00044 0.00512 2.30212 A4 2.13338 -0.00019 -0.00106 0.00283 0.00136 2.13474 A5 1.21015 0.00060 0.00184 0.01367 0.01505 1.22521 A6 1.28641 -0.00145 -0.00625 -0.02717 -0.03330 1.25311 A7 2.08111 -0.00061 -0.00235 -0.00223 -0.00448 2.07663 A8 2.20801 0.00078 0.00405 0.00389 0.00702 2.21503 A9 1.99402 -0.00017 -0.00089 -0.00176 -0.00254 1.99148 A10 1.89749 0.00072 0.00448 0.00739 0.01225 1.90974 A11 1.88120 -0.00032 -0.00421 -0.00441 -0.00826 1.87294 A12 2.03307 -0.00060 -0.00257 0.00253 -0.00138 2.03169 A13 1.85132 -0.00007 -0.00159 -0.00065 -0.00236 1.84896 A14 1.91134 -0.00030 0.00713 -0.00414 0.00291 1.91426 A15 1.88083 0.00060 -0.00346 -0.00113 -0.00389 1.87695 A16 1.91078 -0.00024 -0.00245 -0.00288 -0.00500 1.90578 A17 1.88060 0.00062 -0.00293 0.00338 0.00132 1.88192 A18 2.04399 -0.00120 0.00480 -0.00223 0.00047 2.04446 A19 1.84921 -0.00006 0.00163 0.00072 0.00209 1.85129 A20 1.90073 0.00065 -0.00219 0.00486 0.00334 1.90407 A21 1.86847 0.00034 0.00102 -0.00362 -0.00195 1.86652 A22 1.98249 0.00074 -0.00420 0.00157 -0.00198 1.98051 A23 2.22062 -0.00018 0.00968 -0.00127 0.00676 2.22738 A24 2.08005 -0.00057 -0.00538 -0.00030 -0.00506 2.07499 A25 2.12109 -0.00067 -0.00633 -0.00139 -0.00722 2.11387 A26 2.12000 0.00183 0.01722 0.00261 0.01861 2.13860 A27 2.04132 -0.00113 -0.01066 -0.00066 -0.01080 2.03052 A28 1.88769 -0.00222 -0.03373 -0.06291 -0.09691 1.79078 D1 -0.00660 0.00015 -0.00172 -0.00756 -0.00930 -0.01590 D2 -3.13789 -0.00006 -0.03660 0.00509 -0.03143 3.11387 D3 -3.13104 -0.00128 -0.00191 -0.03386 -0.03549 3.11665 D4 0.02086 -0.00149 -0.03679 -0.02122 -0.05762 -0.03676 D5 2.24874 -0.00084 0.00091 -0.02338 -0.02147 2.22727 D6 -0.88254 -0.00105 -0.03398 -0.01073 -0.04360 -0.92615 D7 -2.31296 -0.00078 -0.00638 0.04678 0.04009 -2.27288 D8 -0.44107 -0.00019 -0.00069 0.05742 0.05608 -0.38499 D9 1.91093 0.00027 0.00157 0.07275 0.07353 1.98447 D10 1.91118 -0.00002 0.05465 0.01057 0.06536 1.97655 D11 -2.37252 0.00010 0.05289 0.01127 0.06446 -2.30806 D12 -0.25744 0.00022 0.04329 0.00809 0.05214 -0.20529 D13 -1.22055 -0.00022 0.02131 0.02268 0.04417 -1.17638 D14 0.77893 -0.00010 0.01955 0.02338 0.04326 0.82220 D15 2.89402 0.00003 0.00995 0.02019 0.03095 2.92497 D16 -0.68777 0.00004 -0.03505 -0.05303 -0.08809 -0.77586 D17 -2.69126 -0.00009 -0.03412 -0.05421 -0.08867 -2.77993 D18 1.48609 -0.00021 -0.03641 -0.05062 -0.08747 1.39862 D19 -2.84929 -0.00023 -0.04509 -0.06148 -0.10612 -2.95540 D20 1.43041 -0.00036 -0.04416 -0.06266 -0.10670 1.32371 D21 -0.67542 -0.00048 -0.04644 -0.05907 -0.10550 -0.78092 D22 1.42751 -0.00032 -0.04505 -0.05795 -0.10274 1.32477 D23 -0.57598 -0.00045 -0.04412 -0.05913 -0.10333 -0.67931 D24 -2.68181 -0.00057 -0.04640 -0.05554 -0.10212 -2.78393 D25 2.95820 0.00031 0.00728 0.08481 0.09277 3.05097 D26 -0.17705 0.00052 0.02853 0.08442 0.11347 -0.06358 D27 -1.14606 -0.00039 0.00578 0.08335 0.08919 -1.05687 D28 2.00187 -0.00018 0.02702 0.08295 0.10989 2.11177 D29 0.84600 0.00003 0.00713 0.08471 0.09226 0.93827 D30 -2.28925 0.00024 0.02837 0.08432 0.11296 -2.17629 D31 3.13512 -0.00044 -0.01741 -0.00304 -0.01982 3.11530 D32 -0.05010 0.00049 -0.01176 0.01269 0.00189 -0.04821 D33 0.00018 -0.00023 0.00491 -0.00346 0.00185 0.00203 D34 3.09814 0.00070 0.01057 0.01227 0.02356 3.12171 D35 -0.75502 -0.00087 0.00928 -0.06322 -0.05316 -0.80818 D36 2.34485 0.00003 0.01477 -0.04821 -0.03237 2.31248 Item Value Threshold Converged? Maximum Force 0.002216 0.000450 NO RMS Force 0.000684 0.000300 NO Maximum Displacement 0.232822 0.001800 NO RMS Displacement 0.050169 0.001200 NO Predicted change in Energy=-4.790361D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.103114 -4.280121 -1.634936 2 1 0 3.760535 -5.094164 -1.874659 3 1 0 2.418642 -4.442472 -0.824950 4 6 0 3.150187 -3.145147 -2.299350 5 1 0 3.874442 -3.031988 -3.088221 6 6 0 2.265678 -1.931971 -2.092488 7 1 0 2.864968 -1.108187 -1.713486 8 1 0 1.912720 -1.618617 -3.070984 9 6 0 1.028968 -2.130430 -1.194170 10 1 0 0.539315 -3.063110 -1.461302 11 1 0 0.318456 -1.340026 -1.426295 12 6 0 1.250684 -2.098623 0.302717 13 1 0 0.338327 -2.154274 0.872978 14 6 0 2.395135 -1.985398 0.943297 15 1 0 2.429502 -1.950164 2.015247 16 1 0 3.337179 -1.943339 0.436133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073469 0.000000 3 H 1.072817 1.824081 0.000000 4 C 1.315990 2.086039 2.095725 0.000000 5 H 2.065145 2.395470 3.038291 1.076879 0.000000 6 C 2.534652 3.504499 2.816498 1.515567 2.188526 7 H 3.181831 4.088525 3.479390 2.138642 2.570981 8 H 3.250058 4.114005 3.643457 2.111169 2.417906 9 C 3.019525 4.087572 2.722693 2.598200 3.535104 10 H 2.843296 3.830445 2.416496 2.743302 3.710918 11 H 4.054875 5.112973 3.794412 3.469782 4.274315 12 C 3.456144 4.473655 2.851208 3.387341 4.387908 13 H 4.295684 5.282421 3.527962 4.353395 5.381969 14 C 3.523390 4.412440 3.027287 3.525604 4.420050 15 H 4.382498 5.175689 3.778682 4.534657 5.413278 16 H 3.131240 3.930229 2.946135 2.993690 3.727584 6 7 8 9 10 6 C 0.000000 7 H 1.086928 0.000000 8 H 1.086381 1.734968 0.000000 9 C 1.541367 2.164617 2.136679 0.000000 10 H 2.158286 3.048604 2.562006 1.086744 0.000000 11 H 2.141468 2.573121 2.307443 1.087863 1.737533 12 C 2.606721 2.766216 3.471391 1.513553 2.132615 13 H 3.543739 3.764041 4.280242 2.179600 2.513015 14 C 3.039014 2.837030 4.059766 2.540908 3.222985 15 H 4.111040 3.847337 5.123156 3.506330 4.110700 16 H 2.746301 2.354002 3.799263 2.832090 3.561207 11 12 13 14 15 11 H 0.000000 12 C 2.105707 0.000000 13 H 2.439273 1.077353 0.000000 14 C 3.216220 1.316408 2.064926 0.000000 15 H 4.083258 2.084324 2.391537 1.073079 0.000000 16 H 3.597960 2.096515 3.037835 1.070716 1.821407 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.644999 -1.047619 -0.528257 2 1 0 2.481115 -1.713795 -0.625498 3 1 0 0.786219 -1.268778 -1.132012 4 6 0 1.679332 -0.023751 0.297786 5 1 0 2.560798 0.134962 0.895695 6 6 0 0.592337 1.010628 0.510967 7 1 0 0.188583 0.908926 1.514985 8 1 0 1.065174 1.988129 0.477187 9 6 0 -0.559281 1.015986 -0.513513 10 1 0 -0.146914 0.927128 -1.515047 11 1 0 -1.038606 1.991617 -0.470648 12 6 0 -1.648758 -0.019046 -0.332986 13 1 0 -2.466451 0.093314 -1.025404 14 6 0 -1.703647 -0.979622 0.565463 15 1 0 -2.543420 -1.645873 0.614339 16 1 0 -0.916386 -1.155093 1.269638 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3643752 2.5593319 2.1175504 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2587186760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687378134 A.U. after 11 cycles Convg = 0.3279D-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 -0.001180741 -0.000268833 0.000172251 2 1 0.000540991 0.000259886 0.000382586 3 1 0.000069134 -0.000262790 -0.000673495 4 6 0.000093461 0.000448690 0.000883419 5 1 0.000148220 -0.000002570 0.000034808 6 6 -0.000114441 -0.000059599 0.000078642 7 1 -0.000094544 -0.000133360 0.000196570 8 1 0.000186249 -0.000130858 -0.000612576 9 6 -0.000098346 0.000321754 -0.000355730 10 1 0.000131251 0.000094498 -0.000093602 11 1 0.000013095 -0.000150263 0.000026402 12 6 0.000011329 0.000516690 0.000711357 13 1 0.000349553 -0.000201520 0.000517540 14 6 -0.001338004 -0.000887749 -0.000802823 15 1 0.000128958 0.000004208 0.000308474 16 1 0.001153833 0.000451817 -0.000773822 ------------------------------------------------------------------- Cartesian Forces: Max 0.001338004 RMS 0.000479363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001023793 RMS 0.000343257 Search for a local minimum. Step number 13 out of a maximum of 90 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 12 13 DE= -5.49D-04 DEPred=-4.79D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 4.60D-01 DXNew= 5.0454D+00 1.3798D+00 Trust test= 1.15D+00 RLast= 4.60D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00115 0.00296 0.01166 0.01675 0.01686 Eigenvalues --- 0.01899 0.02393 0.02535 0.03344 0.04481 Eigenvalues --- 0.04882 0.05322 0.05372 0.06664 0.08579 Eigenvalues --- 0.09931 0.09983 0.10710 0.12074 0.13227 Eigenvalues --- 0.14879 0.15933 0.16070 0.16575 0.17213 Eigenvalues --- 0.20653 0.21495 0.26954 0.28200 0.28301 Eigenvalues --- 0.36915 0.37163 0.37219 0.37230 0.37238 Eigenvalues --- 0.37242 0.37275 0.37305 0.37807 0.41808 Eigenvalues --- 0.53548 0.558021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-3.18630808D-05. DIIS coeffs: 1.28096 -0.28096 Iteration 1 RMS(Cart)= 0.02645075 RMS(Int)= 0.00040065 Iteration 2 RMS(Cart)= 0.00040013 RMS(Int)= 0.00026346 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00026346 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02856 0.00005 -0.00014 0.00031 0.00017 2.02873 R2 2.02733 -0.00051 0.00021 -0.00091 -0.00070 2.02663 R3 2.48686 -0.00004 0.00004 -0.00068 -0.00048 2.48638 R4 5.91719 -0.00050 0.02690 -0.04695 -0.02014 5.89704 R5 2.03501 0.00007 0.00035 0.00008 0.00042 2.03543 R6 2.86401 -0.00003 -0.00100 -0.00020 -0.00113 2.86288 R7 2.05400 -0.00008 0.00012 -0.00021 -0.00009 2.05390 R8 2.05296 0.00045 0.00066 0.00112 0.00179 2.05475 R9 2.91276 0.00010 -0.00287 0.00098 -0.00198 2.91078 R10 2.05365 -0.00012 0.00015 -0.00028 -0.00013 2.05352 R11 2.05576 -0.00012 0.00062 -0.00004 0.00058 2.05635 R12 2.86020 0.00060 -0.00212 0.00239 0.00023 2.86043 R13 2.03590 -0.00001 0.00020 -0.00002 0.00018 2.03608 R14 2.48765 -0.00070 -0.00053 -0.00057 -0.00106 2.48659 R15 2.02783 0.00031 0.00036 0.00037 0.00073 2.02855 R16 2.02336 0.00076 -0.00100 0.00059 -0.00033 2.02303 A1 2.03151 -0.00010 0.00087 0.00134 0.00229 2.03380 A2 2.11691 0.00007 -0.00123 0.00093 -0.00035 2.11655 A3 2.30212 -0.00044 0.00144 -0.01602 -0.01447 2.28765 A4 2.13474 0.00003 0.00038 -0.00228 -0.00206 2.13268 A5 1.22521 0.00102 0.00423 0.01955 0.02369 1.24890 A6 1.25311 -0.00092 -0.00936 -0.00997 -0.01957 1.23354 A7 2.07663 -0.00021 -0.00126 0.00020 -0.00096 2.07567 A8 2.21503 0.00030 0.00197 -0.00046 0.00122 2.21624 A9 1.99148 -0.00009 -0.00071 0.00022 -0.00039 1.99109 A10 1.90974 0.00011 0.00344 -0.00320 0.00033 1.91008 A11 1.87294 -0.00038 -0.00232 0.00029 -0.00185 1.87109 A12 2.03169 0.00002 -0.00039 -0.00017 -0.00102 2.03067 A13 1.84896 0.00007 -0.00066 0.00091 0.00020 1.84916 A14 1.91426 -0.00029 0.00082 -0.00104 -0.00024 1.91402 A15 1.87695 0.00047 -0.00109 0.00353 0.00269 1.87964 A16 1.90578 -0.00004 -0.00141 -0.00089 -0.00211 1.90367 A17 1.88192 0.00031 0.00037 0.00087 0.00156 1.88348 A18 2.04446 -0.00059 0.00013 -0.00162 -0.00240 2.04206 A19 1.85129 -0.00008 0.00059 -0.00042 0.00006 1.85136 A20 1.90407 0.00031 0.00094 -0.00159 -0.00042 1.90365 A21 1.86652 0.00014 -0.00055 0.00389 0.00367 1.87019 A22 1.98051 0.00088 -0.00056 0.00527 0.00507 1.98558 A23 2.22738 -0.00050 0.00190 -0.00549 -0.00434 2.22304 A24 2.07499 -0.00037 -0.00142 0.00035 -0.00073 2.07426 A25 2.11387 -0.00014 -0.00203 0.00221 0.00046 2.11432 A26 2.13860 0.00053 0.00523 -0.00416 0.00043 2.13904 A27 2.03052 -0.00039 -0.00303 0.00195 -0.00080 2.02973 A28 1.79078 -0.00036 -0.02723 -0.00170 -0.02925 1.76152 D1 -0.01590 0.00045 -0.00261 0.00813 0.00552 -0.01038 D2 3.11387 0.00037 -0.00883 0.00403 -0.00470 3.10916 D3 3.11665 -0.00002 -0.00997 0.00514 -0.00474 3.11191 D4 -0.03676 -0.00009 -0.01619 0.00105 -0.01497 -0.05173 D5 2.22727 -0.00054 -0.00603 -0.01572 -0.02133 2.20594 D6 -0.92615 -0.00062 -0.01225 -0.01981 -0.03155 -0.95770 D7 -2.27288 -0.00028 0.01126 0.01491 0.02628 -2.24660 D8 -0.38499 0.00046 0.01576 0.03422 0.04961 -0.33539 D9 1.98447 0.00042 0.02066 0.02319 0.04343 2.02789 D10 1.97655 0.00004 0.01836 0.02051 0.03887 2.01541 D11 -2.30806 -0.00002 0.01811 0.02012 0.03829 -2.26977 D12 -0.20529 0.00031 0.01465 0.02479 0.03970 -0.16559 D13 -1.17638 -0.00004 0.01241 0.01659 0.02906 -1.14732 D14 0.82220 -0.00009 0.01216 0.01620 0.02849 0.85069 D15 2.92497 0.00024 0.00870 0.02087 0.02990 2.95487 D16 -0.77586 0.00007 -0.02475 -0.01857 -0.04338 -0.81924 D17 -2.77993 0.00003 -0.02491 -0.01808 -0.04320 -2.82313 D18 1.39862 0.00000 -0.02458 -0.02277 -0.04761 1.35101 D19 -2.95540 0.00014 -0.02981 -0.01319 -0.04284 -2.99824 D20 1.32371 0.00010 -0.02998 -0.01270 -0.04265 1.28105 D21 -0.78092 0.00007 -0.02964 -0.01738 -0.04707 -0.82799 D22 1.32477 -0.00005 -0.02887 -0.01563 -0.04440 1.28036 D23 -0.67931 -0.00010 -0.02903 -0.01514 -0.04422 -0.72353 D24 -2.78393 -0.00013 -0.02869 -0.01983 -0.04864 -2.83257 D25 3.05097 0.00023 0.02606 0.01472 0.04104 3.09201 D26 -0.06358 0.00017 0.03188 0.00888 0.04088 -0.02270 D27 -1.05687 -0.00002 0.02506 0.01088 0.03595 -1.02091 D28 2.11177 -0.00009 0.03088 0.00504 0.03580 2.14756 D29 0.93827 0.00011 0.02592 0.01162 0.03772 0.97599 D30 -2.17629 0.00004 0.03174 0.00579 0.03756 -2.13872 D31 3.11530 -0.00006 -0.00557 0.00169 -0.00352 3.11177 D32 -0.04821 0.00011 0.00053 0.00178 0.00270 -0.04552 D33 0.00203 -0.00014 0.00052 -0.00449 -0.00376 -0.00173 D34 3.12171 0.00002 0.00662 -0.00439 0.00246 3.12417 D35 -0.80818 -0.00040 -0.01494 -0.01456 -0.02893 -0.83711 D36 2.31248 -0.00024 -0.00910 -0.01446 -0.02297 2.28950 Item Value Threshold Converged? Maximum Force 0.001024 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.099102 0.001800 NO RMS Displacement 0.026588 0.001200 NO Predicted change in Energy=-9.760919D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.090442 -4.275480 -1.618364 2 1 0 3.756202 -5.087557 -1.841578 3 1 0 2.388786 -4.436014 -0.823349 4 6 0 3.154634 -3.138738 -2.277796 5 1 0 3.898323 -3.024851 -3.048581 6 6 0 2.260018 -1.929343 -2.098452 7 1 0 2.851261 -1.092698 -1.735460 8 1 0 1.908067 -1.640377 -3.085825 9 6 0 1.024685 -2.120236 -1.198404 10 1 0 0.520571 -3.041406 -1.478003 11 1 0 0.324764 -1.315836 -1.415590 12 6 0 1.257200 -2.118022 0.297305 13 1 0 0.353545 -2.206717 0.877335 14 6 0 2.406041 -1.994161 0.926804 15 1 0 2.452680 -1.979034 1.999147 16 1 0 3.340632 -1.917560 0.410342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073559 0.000000 3 H 1.072446 1.825137 0.000000 4 C 1.315733 2.085681 2.094007 0.000000 5 H 2.064526 2.394120 3.036732 1.077104 0.000000 6 C 2.534649 3.504121 2.815291 1.514972 2.187904 7 H 3.193903 4.097447 3.496225 2.138327 2.560046 8 H 3.239633 4.104486 3.628426 2.109959 2.424722 9 C 3.014763 4.084098 2.713718 2.595982 3.535432 10 H 2.854274 3.845547 2.421514 2.754530 3.725077 11 H 4.055809 5.116846 3.787670 3.474844 4.284590 12 C 3.418361 4.431475 2.812372 3.357569 4.358076 13 H 4.242511 5.222050 3.464722 4.320836 5.352346 14 C 3.485785 4.365314 3.004326 3.484237 4.369543 15 H 4.332066 5.110114 3.742636 4.486636 5.353801 16 H 3.120581 3.910591 2.961522 2.958371 3.674406 6 7 8 9 10 6 C 0.000000 7 H 1.086879 0.000000 8 H 1.087326 1.735815 0.000000 9 C 1.540316 2.163480 2.138455 0.000000 10 H 2.155764 3.048912 2.544233 1.086675 0.000000 11 H 2.141938 2.556423 2.324190 1.088172 1.737766 12 C 2.604016 2.779291 3.478124 1.513675 2.132365 13 H 3.544980 3.782370 4.294638 2.183254 2.504441 14 C 3.029471 2.845787 4.058859 2.537823 3.230297 15 H 4.102427 3.858984 5.125255 3.504774 4.117312 16 H 2.731651 2.350394 3.788438 2.827145 3.575140 11 12 13 14 15 11 H 0.000000 12 C 2.108779 0.000000 13 H 2.460082 1.077448 0.000000 14 C 3.206033 1.315844 2.064066 0.000000 15 H 4.077780 2.084408 2.390956 1.073464 0.000000 16 H 3.576529 2.096104 3.037167 1.070541 1.821137 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.623222 -1.048708 -0.536679 2 1 0 2.449009 -1.728646 -0.627734 3 1 0 0.765858 -1.251816 -1.148083 4 6 0 1.662909 -0.034272 0.300279 5 1 0 2.540368 0.104647 0.909309 6 6 0 0.595199 1.020889 0.504659 7 1 0 0.198176 0.943099 1.513434 8 1 0 1.085900 1.989684 0.450580 9 6 0 -0.563990 1.025941 -0.509654 10 1 0 -0.156662 0.956862 -1.514728 11 1 0 -1.056667 1.994364 -0.450111 12 6 0 -1.633842 -0.030672 -0.335873 13 1 0 -2.443081 0.050443 -1.042588 14 6 0 -1.679598 -0.978603 0.575598 15 1 0 -2.505074 -1.663148 0.623676 16 1 0 -0.901224 -1.122938 1.296265 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3124360 2.6017982 2.1434927 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.6632397773 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687508718 A.U. after 10 cycles Convg = 0.5076D-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 -0.000641752 -0.000025477 0.000642249 2 1 0.000315727 0.000212094 0.000392800 3 1 -0.000060517 -0.000749139 -0.000821847 4 6 0.000091809 0.000081954 -0.000327106 5 1 0.000064672 0.000099327 0.000102572 6 6 0.000098648 0.000310405 -0.000001543 7 1 0.000004669 -0.000096587 0.000194612 8 1 0.000040999 -0.000059343 0.000050178 9 6 -0.000438710 -0.000154011 -0.000500292 10 1 0.000040031 -0.000004488 -0.000009396 11 1 0.000140711 -0.000214836 0.000132845 12 6 -0.000273998 0.000647894 0.000481463 13 1 0.000217642 -0.000052373 0.000072065 14 6 -0.000820563 -0.000058228 0.000246807 15 1 0.000087795 -0.000169241 0.000064281 16 1 0.001132838 0.000232049 -0.000719688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132838 RMS 0.000371903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001141064 RMS 0.000270093 Search for a local minimum. Step number 14 out of a maximum of 90 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 13 14 DE= -1.31D-04 DEPred=-9.76D-05 R= 1.34D+00 SS= 1.41D+00 RLast= 2.12D-01 DXNew= 5.0454D+00 6.3468D-01 Trust test= 1.34D+00 RLast= 2.12D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00143 0.00232 0.01126 0.01538 0.01699 Eigenvalues --- 0.01903 0.02342 0.02523 0.03331 0.04563 Eigenvalues --- 0.04862 0.05304 0.05437 0.06226 0.08358 Eigenvalues --- 0.09913 0.09975 0.10446 0.11999 0.13215 Eigenvalues --- 0.14975 0.15799 0.16084 0.16570 0.16693 Eigenvalues --- 0.20660 0.21704 0.26795 0.28187 0.28260 Eigenvalues --- 0.36994 0.37149 0.37219 0.37236 0.37238 Eigenvalues --- 0.37242 0.37283 0.37398 0.37791 0.41471 Eigenvalues --- 0.53469 0.559361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.92047504D-05. DIIS coeffs: 1.63652 -0.77530 0.13877 Iteration 1 RMS(Cart)= 0.02610718 RMS(Int)= 0.00037977 Iteration 2 RMS(Cart)= 0.00042778 RMS(Int)= 0.00012524 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00012524 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02873 -0.00005 0.00018 -0.00033 -0.00016 2.02858 R2 2.02663 -0.00046 -0.00055 -0.00083 -0.00138 2.02525 R3 2.48638 0.00032 -0.00033 0.00013 -0.00024 2.48613 R4 5.89704 -0.00004 -0.02611 -0.07537 -0.10145 5.79560 R5 2.03543 -0.00002 0.00010 0.00029 0.00039 2.03582 R6 2.86288 0.00026 -0.00022 -0.00006 -0.00034 2.86255 R7 2.05390 -0.00001 -0.00012 0.00004 -0.00008 2.05383 R8 2.05475 -0.00007 0.00081 0.00027 0.00108 2.05582 R9 2.91078 0.00020 0.00016 -0.00046 -0.00031 2.91047 R10 2.05352 -0.00001 -0.00016 0.00019 0.00003 2.05355 R11 2.05635 -0.00028 0.00006 -0.00084 -0.00077 2.05558 R12 2.86043 0.00042 0.00119 0.00044 0.00164 2.86208 R13 2.03608 -0.00014 0.00002 -0.00051 -0.00049 2.03559 R14 2.48659 0.00000 -0.00041 -0.00022 -0.00061 2.48598 R15 2.02855 0.00007 0.00029 0.00011 0.00040 2.02895 R16 2.02303 0.00094 0.00028 0.00111 0.00140 2.02443 A1 2.03380 -0.00034 0.00103 -0.00102 0.00044 2.03424 A2 2.11655 0.00007 0.00038 -0.00156 -0.00155 2.11500 A3 2.28765 -0.00034 -0.00992 -0.02255 -0.03246 2.25519 A4 2.13268 0.00027 -0.00150 0.00250 0.00097 2.13365 A5 1.24890 0.00114 0.01299 0.01932 0.03256 1.28146 A6 1.23354 -0.00070 -0.00784 -0.00337 -0.01147 1.22207 A7 2.07567 0.00003 0.00001 -0.00057 -0.00051 2.07515 A8 2.21624 0.00004 -0.00020 0.00254 0.00227 2.21852 A9 1.99109 -0.00007 0.00011 -0.00189 -0.00174 1.98935 A10 1.91008 -0.00001 -0.00149 0.00062 -0.00085 1.90923 A11 1.87109 -0.00022 -0.00003 -0.00172 -0.00174 1.86934 A12 2.03067 0.00034 -0.00045 0.00302 0.00253 2.03320 A13 1.84916 0.00011 0.00045 0.00078 0.00122 1.85038 A14 1.91402 -0.00029 -0.00056 -0.00205 -0.00257 1.91144 A15 1.87964 0.00005 0.00225 -0.00083 0.00142 1.88105 A16 1.90367 0.00012 -0.00065 0.00175 0.00107 1.90474 A17 1.88348 0.00020 0.00081 -0.00100 -0.00023 1.88326 A18 2.04206 -0.00050 -0.00159 -0.00403 -0.00549 2.03657 A19 1.85136 -0.00006 -0.00025 0.00093 0.00069 1.85205 A20 1.90365 0.00029 -0.00073 0.00331 0.00254 1.90619 A21 1.87019 -0.00002 0.00261 -0.00065 0.00191 1.87210 A22 1.98558 0.00032 0.00350 0.00190 0.00533 1.99091 A23 2.22304 -0.00028 -0.00370 -0.00172 -0.00526 2.21778 A24 2.07426 -0.00003 0.00024 -0.00014 0.00003 2.07429 A25 2.11432 0.00000 0.00129 -0.00103 0.00019 2.11452 A26 2.13904 0.00013 -0.00231 0.00287 0.00072 2.13976 A27 2.02973 -0.00014 0.00099 -0.00178 -0.00086 2.02887 A28 1.76152 0.00012 -0.00517 0.02828 0.02328 1.78480 D1 -0.01038 0.00029 0.00480 -0.00124 0.00357 -0.00681 D2 3.10916 0.00035 0.00137 0.00368 0.00505 3.11421 D3 3.11191 0.00026 0.00190 -0.00613 -0.00421 3.10770 D4 -0.05173 0.00032 -0.00153 -0.00121 -0.00273 -0.05446 D5 2.20594 -0.00046 -0.01060 -0.02933 -0.04001 2.16593 D6 -0.95770 -0.00040 -0.01403 -0.02441 -0.03853 -0.99622 D7 -2.24660 -0.00027 0.01116 -0.02506 -0.01327 -2.25987 D8 -0.33539 0.00021 0.02379 -0.00982 0.01359 -0.32180 D9 2.02789 0.00020 0.01744 -0.01984 -0.00261 2.02529 D10 2.01541 0.00001 0.01567 0.02746 0.04311 2.05853 D11 -2.26977 0.00002 0.01543 0.02778 0.04320 -2.22657 D12 -0.16559 0.00015 0.01803 0.02736 0.04536 -0.12023 D13 -1.14732 0.00007 0.01237 0.03219 0.04454 -1.10277 D14 0.85069 0.00008 0.01213 0.03251 0.04464 0.89532 D15 2.95487 0.00021 0.01474 0.03210 0.04679 3.00166 D16 -0.81924 0.00010 -0.01539 -0.00090 -0.01629 -0.83553 D17 -2.82313 -0.00001 -0.01519 -0.00237 -0.01754 -2.84067 D18 1.35101 0.00021 -0.01817 0.00201 -0.01614 1.33487 D19 -2.99824 0.00009 -0.01254 -0.00236 -0.01492 -3.01316 D20 1.28105 -0.00001 -0.01234 -0.00383 -0.01617 1.26489 D21 -0.82799 0.00020 -0.01532 0.00055 -0.01477 -0.84275 D22 1.28036 0.00008 -0.01401 -0.00178 -0.01580 1.26456 D23 -0.72353 -0.00002 -0.01381 -0.00324 -0.01705 -0.74058 D24 -2.83257 0.00019 -0.01679 0.00113 -0.01565 -2.84822 D25 3.09201 -0.00001 0.01325 -0.04302 -0.02980 3.06221 D26 -0.02270 -0.00008 0.01027 -0.04494 -0.03467 -0.05737 D27 -1.02091 0.00001 0.01051 -0.04090 -0.03040 -1.05131 D28 2.14756 -0.00005 0.00753 -0.04282 -0.03527 2.11230 D29 0.97599 0.00008 0.01121 -0.03851 -0.02732 0.94867 D30 -2.13872 0.00001 0.00823 -0.04042 -0.03219 -2.17091 D31 3.11177 0.00008 0.00051 0.00335 0.00378 3.11555 D32 -0.04552 0.00002 0.00146 0.00747 0.00887 -0.03664 D33 -0.00173 0.00000 -0.00265 0.00132 -0.00136 -0.00309 D34 3.12417 -0.00006 -0.00170 0.00545 0.00373 3.12790 D35 -0.83711 -0.00018 -0.01104 0.00717 -0.00402 -0.84112 D36 2.28950 -0.00024 -0.01013 0.01111 0.00086 2.29036 Item Value Threshold Converged? Maximum Force 0.001141 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.092188 0.001800 NO RMS Displacement 0.026145 0.001200 NO Predicted change in Energy=-5.808582D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.086736 -4.273572 -1.615836 2 1 0 3.772722 -5.073008 -1.822425 3 1 0 2.361168 -4.451434 -0.847402 4 6 0 3.161958 -3.128243 -2.258783 5 1 0 3.932820 -2.996847 -2.999797 6 6 0 2.249939 -1.929260 -2.099845 7 1 0 2.829016 -1.079546 -1.747887 8 1 0 1.897427 -1.661407 -3.093578 9 6 0 1.015644 -2.119580 -1.198532 10 1 0 0.513266 -3.043288 -1.472909 11 1 0 0.314297 -1.317673 -1.418276 12 6 0 1.256976 -2.108486 0.296620 13 1 0 0.358035 -2.167273 0.887198 14 6 0 2.415727 -2.013458 0.912140 15 1 0 2.475154 -1.991187 1.983939 16 1 0 3.346963 -1.963769 0.384903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073477 0.000000 3 H 1.071716 1.824694 0.000000 4 C 1.315605 2.084599 2.093823 0.000000 5 H 2.064276 2.392129 3.036234 1.077309 0.000000 6 C 2.535802 3.504138 2.818217 1.514794 2.186720 7 H 3.207126 4.104129 3.521276 2.137527 2.541988 8 H 3.228248 4.095312 3.611733 2.108917 2.436189 9 C 3.017158 4.088209 2.715008 2.597729 3.538936 10 H 2.856007 3.855642 2.406008 2.764124 3.745249 11 H 4.057436 5.121189 3.786296 3.477613 4.291217 12 C 3.419518 4.428060 2.831507 3.346482 4.337706 13 H 4.259987 5.238840 3.498396 4.322343 5.345654 14 C 3.456737 4.322051 3.007107 3.443016 4.309510 15 H 4.306006 5.066528 3.752639 4.445816 5.289023 16 H 3.066897 3.836786 2.945988 2.894701 3.587014 6 7 8 9 10 6 C 0.000000 7 H 1.086839 0.000000 8 H 1.087895 1.737039 0.000000 9 C 1.540152 2.161430 2.139781 0.000000 10 H 2.156418 3.048704 2.540092 1.086693 0.000000 11 H 2.141328 2.547384 2.330471 1.087764 1.737907 12 C 2.600220 2.776696 3.479009 1.514545 2.134993 13 H 3.543780 3.772609 4.297931 2.187464 2.522223 14 C 3.017719 2.849341 4.054424 2.535041 3.219995 15 H 4.090458 3.857828 5.120909 3.503538 4.111657 16 H 2.716362 2.366202 3.780530 2.822515 3.556215 11 12 13 14 15 11 H 0.000000 12 C 2.110663 0.000000 13 H 2.457426 1.077188 0.000000 14 C 3.214181 1.315522 2.063584 0.000000 15 H 4.086317 2.084409 2.390824 1.073676 0.000000 16 H 3.586915 2.096851 3.037665 1.071284 1.821461 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.625484 -1.030794 -0.552078 2 1 0 2.446520 -1.718145 -0.628247 3 1 0 0.785070 -1.215651 -1.190910 4 6 0 1.648937 -0.034128 0.306365 5 1 0 2.508817 0.083030 0.944703 6 6 0 0.586754 1.027763 0.503231 7 1 0 0.191696 0.960050 1.513461 8 1 0 1.083880 1.993322 0.439374 9 6 0 -0.577219 1.030556 -0.505346 10 1 0 -0.175511 0.966640 -1.513041 11 1 0 -1.074615 1.995677 -0.439255 12 6 0 -1.637836 -0.035125 -0.322970 13 1 0 -2.469891 0.052465 -1.001459 14 6 0 -1.644599 -1.002874 0.568105 15 1 0 -2.461678 -1.696806 0.628272 16 1 0 -0.843421 -1.152968 1.263257 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2852488 2.6286832 2.1562481 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8891154077 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687588185 A.U. after 10 cycles Convg = 0.6566D-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 0.000048584 0.000238141 0.000526744 2 1 0.000059594 -0.000052473 0.000257509 3 1 -0.000472248 -0.000874326 -0.000526625 4 6 0.000331555 0.000328091 -0.000489782 5 1 -0.000150467 -0.000025003 -0.000001494 6 6 -0.000095908 0.000214613 -0.000388292 7 1 0.000074248 -0.000146945 0.000131518 8 1 0.000038556 0.000081017 0.000338929 9 6 -0.000161967 -0.000125527 -0.000126280 10 1 -0.000066677 -0.000053170 0.000180067 11 1 0.000018355 -0.000133175 0.000047067 12 6 -0.000103231 0.000249752 -0.000249361 13 1 -0.000036016 -0.000224226 -0.000176073 14 6 0.000084397 0.000789949 0.000881278 15 1 0.000012145 -0.000186050 -0.000020441 16 1 0.000419080 -0.000080668 -0.000384764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000881278 RMS 0.000310808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000865576 RMS 0.000208105 Search for a local minimum. Step number 15 out of a maximum of 90 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 13 14 15 DE= -7.95D-05 DEPred=-5.81D-05 R= 1.37D+00 SS= 1.41D+00 RLast= 1.93D-01 DXNew= 5.0454D+00 5.7841D-01 Trust test= 1.37D+00 RLast= 1.93D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00150 0.00232 0.01013 0.01393 0.01704 Eigenvalues --- 0.01899 0.02296 0.02518 0.03341 0.04632 Eigenvalues --- 0.05013 0.05212 0.05572 0.05887 0.08344 Eigenvalues --- 0.09890 0.10023 0.10457 0.11958 0.13152 Eigenvalues --- 0.14528 0.16042 0.16099 0.16592 0.17088 Eigenvalues --- 0.21164 0.21656 0.26683 0.28224 0.28292 Eigenvalues --- 0.36904 0.37205 0.37220 0.37236 0.37240 Eigenvalues --- 0.37250 0.37287 0.37464 0.38001 0.40922 Eigenvalues --- 0.53347 0.567191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.13245623D-05. DIIS coeffs: 1.07033 0.37363 -0.64260 0.19864 Iteration 1 RMS(Cart)= 0.01121025 RMS(Int)= 0.00019303 Iteration 2 RMS(Cart)= 0.00009184 RMS(Int)= 0.00017577 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017577 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02858 0.00003 0.00016 -0.00021 -0.00004 2.02853 R2 2.02525 0.00009 -0.00056 0.00060 0.00004 2.02529 R3 2.48613 0.00054 -0.00026 0.00118 0.00077 2.48690 R4 5.79560 0.00029 -0.03509 0.01461 -0.02039 5.77520 R5 2.03582 -0.00011 -0.00003 -0.00017 -0.00020 2.03562 R6 2.86255 0.00013 0.00019 0.00003 0.00010 2.86265 R7 2.05383 -0.00003 -0.00013 -0.00009 -0.00022 2.05361 R8 2.05582 -0.00030 0.00040 -0.00103 -0.00063 2.05519 R9 2.91047 0.00009 0.00113 -0.00137 -0.00020 2.91026 R10 2.05355 0.00003 -0.00016 0.00015 -0.00001 2.05354 R11 2.05558 -0.00012 -0.00024 -0.00033 -0.00057 2.05501 R12 2.86208 -0.00001 0.00171 -0.00209 -0.00033 2.86174 R13 2.03559 -0.00005 -0.00009 -0.00028 -0.00038 2.03521 R14 2.48598 0.00046 -0.00014 0.00058 0.00046 2.48644 R15 2.02895 -0.00002 0.00010 -0.00017 -0.00007 2.02889 R16 2.02443 0.00039 0.00066 -0.00004 0.00060 2.02503 A1 2.03424 -0.00038 0.00043 -0.00127 -0.00051 2.03373 A2 2.11500 0.00001 0.00061 0.00005 0.00036 2.11536 A3 2.25519 -0.00018 -0.00972 -0.00143 -0.01113 2.24405 A4 2.13365 0.00037 -0.00112 0.00131 0.00023 2.13388 A5 1.28146 0.00087 0.00982 0.01263 0.02272 1.30418 A6 1.22207 -0.00021 -0.00288 -0.00773 -0.01078 1.21130 A7 2.07515 0.00008 0.00043 0.00060 0.00103 2.07619 A8 2.21852 -0.00011 -0.00069 -0.00121 -0.00185 2.21667 A9 1.98935 0.00003 0.00021 0.00061 0.00082 1.99017 A10 1.90923 -0.00002 -0.00234 0.00009 -0.00232 1.90691 A11 1.86934 0.00002 0.00070 0.00230 0.00293 1.87227 A12 2.03320 0.00006 0.00000 -0.00188 -0.00166 2.03155 A13 1.85038 0.00003 0.00064 0.00028 0.00095 1.85133 A14 1.91144 -0.00011 -0.00087 -0.00044 -0.00129 1.91015 A15 1.88105 0.00002 0.00207 -0.00011 0.00182 1.88288 A16 1.90474 0.00018 0.00013 0.00181 0.00186 1.90660 A17 1.88326 0.00010 0.00042 0.00144 0.00165 1.88490 A18 2.03657 -0.00018 -0.00154 -0.00325 -0.00429 2.03228 A19 1.85205 -0.00004 -0.00034 0.00071 0.00043 1.85248 A20 1.90619 0.00003 -0.00067 -0.00015 -0.00099 1.90521 A21 1.87210 -0.00008 0.00215 -0.00023 0.00177 1.87387 A22 1.99091 -0.00027 0.00302 -0.00128 0.00151 1.99242 A23 2.21778 0.00018 -0.00364 0.00013 -0.00304 2.21474 A24 2.07429 0.00009 0.00068 0.00116 0.00162 2.07591 A25 2.11452 0.00014 0.00165 -0.00028 0.00119 2.11570 A26 2.13976 -0.00027 -0.00345 0.00161 -0.00142 2.13834 A27 2.02887 0.00013 0.00173 -0.00138 0.00015 2.02902 A28 1.78480 0.00014 0.00790 -0.00809 0.00000 1.78480 D1 -0.00681 0.00010 0.00455 -0.00214 0.00242 -0.00439 D2 3.11421 0.00008 0.00451 -0.00183 0.00267 3.11689 D3 3.10770 0.00051 0.00465 0.00201 0.00661 3.11431 D4 -0.05446 0.00049 0.00461 0.00232 0.00687 -0.04759 D5 2.16593 -0.00022 -0.00802 -0.00755 -0.01580 2.15014 D6 -0.99622 -0.00024 -0.00806 -0.00724 -0.01554 -1.01177 D7 -2.25987 -0.00002 0.00277 0.00292 0.00618 -2.25369 D8 -0.32180 0.00015 0.01184 0.01087 0.02255 -0.29924 D9 2.02529 0.00011 0.00449 0.00846 0.01299 2.03828 D10 2.05853 0.00005 0.00730 0.00538 0.01266 2.07119 D11 -2.22657 0.00009 0.00723 0.00697 0.01415 -2.21242 D12 -0.12023 0.00016 0.01046 0.00736 0.01766 -0.10257 D13 -1.10277 0.00002 0.00726 0.00568 0.01291 -1.08987 D14 0.89532 0.00006 0.00719 0.00727 0.01440 0.90972 D15 3.00166 0.00014 0.01042 0.00766 0.01791 3.01957 D16 -0.83553 0.00008 -0.00291 0.00061 -0.00231 -0.83784 D17 -2.84067 -0.00001 -0.00280 -0.00193 -0.00466 -2.84533 D18 1.33487 0.00013 -0.00490 -0.00056 -0.00535 1.32953 D19 -3.01316 0.00015 0.00101 0.00232 0.00323 -3.00993 D20 1.26489 0.00006 0.00112 -0.00022 0.00088 1.26576 D21 -0.84275 0.00020 -0.00098 0.00115 0.00019 -0.84257 D22 1.26456 0.00016 -0.00042 0.00227 0.00180 1.26636 D23 -0.74058 0.00006 -0.00031 -0.00026 -0.00055 -0.74113 D24 -2.84822 0.00021 -0.00241 0.00111 -0.00125 -2.84946 D25 3.06221 0.00000 -0.00230 0.00664 0.00414 3.06634 D26 -0.05737 -0.00007 -0.00683 0.00581 -0.00115 -0.05852 D27 -1.05131 0.00013 -0.00389 0.00647 0.00255 -1.04877 D28 2.11230 0.00006 -0.00842 0.00564 -0.00274 2.10956 D29 0.94867 0.00005 -0.00350 0.00710 0.00348 0.95215 D30 -2.17091 -0.00002 -0.00803 0.00628 -0.00180 -2.17271 D31 3.11555 0.00012 0.00264 0.00376 0.00615 3.12170 D32 -0.03664 -0.00022 0.00145 -0.00195 -0.00080 -0.03744 D33 -0.00309 0.00006 -0.00213 0.00293 0.00065 -0.00245 D34 3.12790 -0.00028 -0.00333 -0.00279 -0.00630 3.12160 D35 -0.84112 0.00017 -0.00257 0.00018 -0.00277 -0.84389 D36 2.29036 -0.00015 -0.00371 -0.00527 -0.00939 2.28097 Item Value Threshold Converged? Maximum Force 0.000866 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.044765 0.001800 NO RMS Displacement 0.011224 0.001200 NO Predicted change in Energy=-2.841066D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.079688 -4.272830 -1.613423 2 1 0 3.770994 -5.070188 -1.809941 3 1 0 2.337479 -4.457046 -0.862547 4 6 0 3.164964 -3.124180 -2.249991 5 1 0 3.947899 -2.987778 -2.977157 6 6 0 2.247919 -1.927911 -2.099219 7 1 0 2.823943 -1.077066 -1.745342 8 1 0 1.897988 -1.661862 -3.093985 9 6 0 1.013032 -2.120876 -1.199467 10 1 0 0.513234 -3.046791 -1.471080 11 1 0 0.309060 -1.321665 -1.419158 12 6 0 1.258881 -2.108569 0.294763 13 1 0 0.363211 -2.172966 0.889349 14 6 0 2.421471 -2.011805 0.903252 15 1 0 2.489083 -1.994034 1.974614 16 1 0 3.349004 -1.962463 0.368861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073454 0.000000 3 H 1.071738 1.824408 0.000000 4 C 1.316012 2.085153 2.094340 0.000000 5 H 2.065168 2.393767 3.037067 1.077201 0.000000 6 C 2.535051 3.503905 2.816719 1.514848 2.187241 7 H 3.208694 4.104400 3.527072 2.135800 2.536033 8 H 3.225776 4.095559 3.603542 2.110906 2.444143 9 C 3.012198 4.083807 2.706542 2.596350 3.539088 10 H 2.847827 3.849930 2.384743 2.764844 3.750822 11 H 4.052591 5.117531 3.775568 3.477863 4.294699 12 C 3.411823 4.417202 2.831622 3.337722 4.325423 13 H 4.248828 5.224275 3.490544 4.313941 5.335145 14 C 3.446613 4.305384 3.017334 3.425362 4.282532 15 H 4.291356 5.042705 3.760172 4.425080 5.256967 16 H 3.056105 3.818797 2.960151 2.870862 3.550463 6 7 8 9 10 6 C 0.000000 7 H 1.086724 0.000000 8 H 1.087562 1.737301 0.000000 9 C 1.540045 2.160305 2.140804 0.000000 10 H 2.157680 3.048673 2.543500 1.086688 0.000000 11 H 2.142239 2.547716 2.333553 1.087464 1.737942 12 C 2.596533 2.770459 3.477300 1.514370 2.134116 13 H 3.541711 3.767996 4.299269 2.188180 2.521448 14 C 3.008653 2.837388 4.046529 2.533185 3.217144 15 H 4.081501 3.845911 5.113748 3.502799 4.109146 16 H 2.702777 2.351483 3.766578 2.818069 3.550034 11 12 13 14 15 11 H 0.000000 12 C 2.111612 0.000000 13 H 2.461067 1.076989 0.000000 14 C 3.214368 1.315765 2.064607 0.000000 15 H 4.089287 2.085285 2.393564 1.073640 0.000000 16 H 3.584535 2.096533 3.038121 1.071599 1.821786 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.623264 -1.023100 -0.558900 2 1 0 2.439723 -1.716266 -0.631146 3 1 0 0.792466 -1.192149 -1.214506 4 6 0 1.642060 -0.035848 0.311082 5 1 0 2.493948 0.069649 0.961866 6 6 0 0.582400 1.029263 0.504535 7 1 0 0.184049 0.959511 1.513207 8 1 0 1.079770 1.994491 0.443293 9 6 0 -0.579331 1.030960 -0.506462 10 1 0 -0.177351 0.965808 -1.513963 11 1 0 -1.079253 1.994560 -0.442196 12 6 0 -1.635001 -0.039079 -0.322364 13 1 0 -2.466350 0.040340 -1.002405 14 6 0 -1.632953 -1.005395 0.570647 15 1 0 -2.442234 -1.708256 0.631909 16 1 0 -0.827410 -1.148491 1.262708 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2756013 2.6411223 2.1684085 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0701225228 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687621703 A.U. after 10 cycles Convg = 0.3234D-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 0.000007016 0.000474353 -0.000134829 2 1 0.000041028 -0.000068708 0.000172164 3 1 -0.000164518 -0.000728051 -0.000339051 4 6 -0.000008413 -0.000215024 -0.000279270 5 1 -0.000015727 -0.000018485 0.000076468 6 6 -0.000100983 0.000055773 -0.000164162 7 1 -0.000016980 0.000038994 -0.000006634 8 1 0.000050969 0.000014376 0.000100305 9 6 0.000018996 -0.000151813 -0.000006886 10 1 -0.000069072 0.000019241 -0.000010065 11 1 -0.000040583 0.000012081 -0.000022219 12 6 0.000348595 0.000068316 -0.000016589 13 1 -0.000101201 -0.000019454 -0.000063735 14 6 -0.000040326 0.000385846 0.000764163 15 1 -0.000080995 0.000018627 -0.000007154 16 1 0.000172192 0.000113928 -0.000062505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764163 RMS 0.000209023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000587535 RMS 0.000162073 Search for a local minimum. Step number 16 out of a maximum of 90 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 13 14 15 16 DE= -3.35D-05 DEPred=-2.84D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 6.50D-02 DXNew= 5.0454D+00 1.9490D-01 Trust test= 1.18D+00 RLast= 6.50D-02 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00141 0.00239 0.00918 0.01660 0.01779 Eigenvalues --- 0.01909 0.02324 0.02507 0.03351 0.04376 Eigenvalues --- 0.04644 0.05140 0.05414 0.05879 0.08524 Eigenvalues --- 0.09908 0.09973 0.10638 0.11881 0.12913 Eigenvalues --- 0.14274 0.16043 0.16122 0.16669 0.17239 Eigenvalues --- 0.21112 0.21494 0.26613 0.28203 0.28418 Eigenvalues --- 0.36782 0.37219 0.37221 0.37236 0.37241 Eigenvalues --- 0.37254 0.37299 0.37387 0.37893 0.40513 Eigenvalues --- 0.53621 0.564911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.55230296D-06. DIIS coeffs: 1.35203 -0.21871 -0.26764 0.13093 0.00339 Iteration 1 RMS(Cart)= 0.00811490 RMS(Int)= 0.00005539 Iteration 2 RMS(Cart)= 0.00005852 RMS(Int)= 0.00002185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002185 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02853 0.00005 -0.00006 0.00015 0.00010 2.02863 R2 2.02529 0.00000 -0.00008 0.00016 0.00008 2.02537 R3 2.48690 -0.00007 0.00030 -0.00026 0.00007 2.48697 R4 5.77520 0.00059 -0.01832 0.01588 -0.00246 5.77274 R5 2.03562 -0.00007 -0.00008 -0.00010 -0.00018 2.03544 R6 2.86265 0.00009 0.00015 0.00015 0.00031 2.86296 R7 2.05361 0.00002 -0.00008 -0.00002 -0.00010 2.05351 R8 2.05519 -0.00010 -0.00033 -0.00002 -0.00035 2.05484 R9 2.91026 0.00005 0.00019 -0.00014 0.00002 2.91029 R10 2.05354 0.00002 0.00002 -0.00007 -0.00005 2.05349 R11 2.05501 0.00004 -0.00039 0.00011 -0.00028 2.05473 R12 2.86174 0.00027 0.00010 0.00054 0.00064 2.86238 R13 2.03521 0.00005 -0.00022 0.00021 -0.00001 2.03520 R14 2.48644 0.00009 0.00023 -0.00026 -0.00002 2.48642 R15 2.02889 -0.00001 -0.00007 0.00007 0.00000 2.02889 R16 2.02503 0.00025 0.00045 -0.00032 0.00015 2.02518 A1 2.03373 -0.00036 -0.00044 -0.00152 -0.00191 2.03183 A2 2.11536 -0.00001 -0.00002 0.00011 0.00006 2.11543 A3 2.24405 -0.00009 -0.00632 -0.00191 -0.00821 2.23584 A4 2.13388 0.00038 0.00048 0.00145 0.00191 2.13579 A5 1.30418 0.00053 0.00911 0.00840 0.01751 1.32169 A6 1.21130 -0.00003 -0.00258 -0.00451 -0.00705 1.20425 A7 2.07619 -0.00006 0.00044 -0.00079 -0.00036 2.07582 A8 2.21667 0.00006 -0.00053 0.00091 0.00040 2.21707 A9 1.99017 0.00000 0.00012 -0.00014 -0.00003 1.99014 A10 1.90691 0.00002 -0.00102 -0.00003 -0.00103 1.90588 A11 1.87227 -0.00005 0.00107 -0.00026 0.00081 1.87308 A12 2.03155 0.00010 -0.00010 0.00016 0.00002 2.03156 A13 1.85133 -0.00001 0.00048 -0.00027 0.00020 1.85153 A14 1.91015 -0.00015 -0.00078 -0.00058 -0.00136 1.90879 A15 1.88288 0.00009 0.00048 0.00098 0.00148 1.88436 A16 1.90660 0.00005 0.00110 0.00016 0.00125 1.90784 A17 1.88490 -0.00003 0.00033 -0.00006 0.00030 1.88520 A18 2.03228 0.00001 -0.00192 0.00013 -0.00182 2.03045 A19 1.85248 -0.00003 0.00023 -0.00075 -0.00053 1.85194 A20 1.90521 0.00002 0.00004 0.00021 0.00027 1.90548 A21 1.87387 -0.00003 0.00039 0.00021 0.00060 1.87447 A22 1.99242 -0.00023 0.00057 -0.00056 0.00000 1.99242 A23 2.21474 0.00024 -0.00121 0.00123 0.00001 2.21475 A24 2.07591 -0.00001 0.00069 -0.00065 0.00003 2.07594 A25 2.11570 0.00012 0.00041 0.00006 0.00045 2.11616 A26 2.13834 -0.00041 -0.00053 -0.00009 -0.00058 2.13775 A27 2.02902 0.00028 0.00008 0.00004 0.00010 2.02913 A28 1.78480 0.00036 0.00736 -0.00256 0.00487 1.78967 D1 -0.00439 0.00004 0.00062 -0.00027 0.00035 -0.00404 D2 3.11689 0.00009 0.00235 -0.00127 0.00108 3.11797 D3 3.11431 0.00034 0.00252 0.00186 0.00440 3.11871 D4 -0.04759 0.00038 0.00426 0.00086 0.00513 -0.04246 D5 2.15014 -0.00008 -0.00796 -0.00466 -0.01262 2.13752 D6 -1.01177 -0.00004 -0.00622 -0.00566 -0.01189 -1.02366 D7 -2.25369 -0.00005 -0.00326 -0.00009 -0.00328 -2.25697 D8 -0.29924 -0.00012 0.00290 0.00422 0.00704 -0.29220 D9 2.03828 -0.00002 -0.00186 0.00285 0.00102 2.03930 D10 2.07119 0.00006 0.00476 0.00836 0.01314 2.08432 D11 -2.21242 0.00003 0.00538 0.00789 0.01328 -2.19913 D12 -0.10257 0.00017 0.00676 0.00906 0.01584 -0.08673 D13 -1.08987 0.00010 0.00643 0.00740 0.01383 -1.07603 D14 0.90972 0.00007 0.00705 0.00692 0.01398 0.92369 D15 3.01957 0.00021 0.00842 0.00810 0.01653 3.03610 D16 -0.83784 -0.00004 0.00314 -0.00345 -0.00029 -0.83813 D17 -2.84533 -0.00002 0.00213 -0.00261 -0.00048 -2.84580 D18 1.32953 0.00004 0.00266 -0.00293 -0.00027 1.32926 D19 -3.00993 -0.00002 0.00526 -0.00303 0.00224 -3.00769 D20 1.26576 0.00001 0.00425 -0.00219 0.00206 1.26782 D21 -0.84257 0.00006 0.00478 -0.00251 0.00227 -0.84030 D22 1.26636 0.00002 0.00484 -0.00293 0.00191 1.26827 D23 -0.74113 0.00005 0.00382 -0.00209 0.00173 -0.73940 D24 -2.84946 0.00010 0.00435 -0.00242 0.00194 -2.84752 D25 3.06634 -0.00007 -0.00834 0.00410 -0.00421 3.06213 D26 -0.05852 -0.00007 -0.01090 0.00280 -0.00807 -0.06658 D27 -1.04877 0.00003 -0.00829 0.00459 -0.00368 -1.05245 D28 2.10956 0.00002 -0.01085 0.00329 -0.00754 2.10202 D29 0.95215 -0.00001 -0.00780 0.00393 -0.00385 0.94830 D30 -2.17271 -0.00001 -0.01035 0.00263 -0.00771 -2.18042 D31 3.12170 0.00001 0.00321 -0.00089 0.00233 3.12403 D32 -0.03744 -0.00007 0.00053 0.00001 0.00058 -0.03686 D33 -0.00245 0.00001 0.00054 -0.00225 -0.00169 -0.00413 D34 3.12160 -0.00007 -0.00213 -0.00135 -0.00344 3.11816 D35 -0.84389 0.00014 0.00256 0.00042 0.00299 -0.84090 D36 2.28097 0.00007 0.00001 0.00128 0.00132 2.28230 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.032785 0.001800 NO RMS Displacement 0.008120 0.001200 NO Predicted change in Energy=-1.421377D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.076778 -4.274953 -1.617256 2 1 0 3.772885 -5.069251 -1.809452 3 1 0 2.323561 -4.469068 -0.879896 4 6 0 3.167364 -3.122044 -2.245411 5 1 0 3.959448 -2.979417 -2.961247 6 6 0 2.246027 -1.928343 -2.098871 7 1 0 2.819406 -1.075666 -1.745271 8 1 0 1.896941 -1.664721 -3.094376 9 6 0 1.011698 -2.122481 -1.198582 10 1 0 0.514074 -3.050675 -1.466267 11 1 0 0.305071 -1.326445 -1.420528 12 6 0 1.260121 -2.104071 0.295500 13 1 0 0.365408 -2.165239 0.891852 14 6 0 2.424129 -2.009722 0.901632 15 1 0 2.494213 -1.989180 1.972785 16 1 0 3.350727 -1.966755 0.364916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073506 0.000000 3 H 1.071782 1.823413 0.000000 4 C 1.316048 2.085265 2.095497 0.000000 5 H 2.064905 2.393500 3.037632 1.077108 0.000000 6 C 2.535483 3.504334 2.819077 1.515011 2.187296 7 H 3.212174 4.106332 3.536936 2.135153 2.530329 8 H 3.222919 4.094022 3.598651 2.111518 2.449507 9 C 3.012138 4.084210 2.707216 2.596512 3.539853 10 H 2.844135 3.848672 2.372744 2.766244 3.756414 11 H 4.051513 5.117186 3.773945 3.478121 4.296580 12 C 3.416373 4.420079 2.847047 3.336176 4.319607 13 H 4.254179 5.228884 3.504438 4.313798 5.331640 14 C 3.449930 4.304630 3.038477 3.419581 4.268413 15 H 4.295642 5.042535 3.783750 4.419241 5.241389 16 H 3.054805 3.812030 2.977616 2.860441 3.529786 6 7 8 9 10 6 C 0.000000 7 H 1.086672 0.000000 8 H 1.087377 1.737243 0.000000 9 C 1.540057 2.159282 2.141783 0.000000 10 H 2.158582 3.048452 2.546356 1.086660 0.000000 11 H 2.142367 2.547592 2.334576 1.087315 1.737453 12 C 2.595362 2.766538 3.477043 1.514706 2.134589 13 H 3.540801 3.763468 4.299550 2.188477 2.523257 14 C 3.006885 2.834572 4.045372 2.533490 3.215406 15 H 4.079667 3.842421 5.112547 3.503311 4.107895 16 H 2.700386 2.351432 3.764495 2.817770 3.546084 11 12 13 14 15 11 H 0.000000 12 C 2.112244 0.000000 13 H 2.460552 1.076981 0.000000 14 C 3.217095 1.315755 2.064609 0.000000 15 H 4.092204 2.085538 2.393997 1.073640 0.000000 16 H 3.588011 2.096260 3.037957 1.071678 1.821912 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.628908 -1.015876 -0.563256 2 1 0 2.444220 -1.710961 -0.630624 3 1 0 0.809311 -1.175730 -1.235137 4 6 0 1.638586 -0.036680 0.315984 5 1 0 2.481918 0.060062 0.979002 6 6 0 0.579132 1.029507 0.505881 7 1 0 0.177812 0.959070 1.513272 8 1 0 1.076747 1.994522 0.446608 9 6 0 -0.580918 1.030215 -0.507066 10 1 0 -0.178549 0.963458 -1.514276 11 1 0 -1.080802 1.993821 -0.445148 12 6 0 -1.636230 -0.040298 -0.320916 13 1 0 -2.469232 0.039353 -0.998892 14 6 0 -1.629934 -1.009466 0.568963 15 1 0 -2.437912 -1.713749 0.631101 16 1 0 -0.820775 -1.154257 1.256561 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2740486 2.6396333 2.1699673 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0646621814 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687644468 A.U. after 9 cycles Convg = 0.7328D-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 -0.000108233 0.000221269 -0.000359552 2 1 0.000069653 -0.000007730 0.000103801 3 1 -0.000072867 -0.000419171 -0.000180470 4 6 -0.000115828 -0.000214941 -0.000119003 5 1 0.000051702 0.000017685 0.000053098 6 6 -0.000019337 -0.000085658 0.000033703 7 1 0.000000399 0.000073184 -0.000066415 8 1 -0.000025658 -0.000006993 -0.000024899 9 6 0.000181707 -0.000076798 0.000079440 10 1 -0.000041643 -0.000009628 -0.000004730 11 1 -0.000046947 0.000108626 -0.000014803 12 6 0.000184570 -0.000290603 -0.000068787 13 1 -0.000118896 0.000117789 -0.000057589 14 6 0.000064122 0.000325716 0.000610422 15 1 -0.000124695 0.000044931 -0.000017840 16 1 0.000121952 0.000202321 0.000033624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610422 RMS 0.000164079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000574006 RMS 0.000126209 Search for a local minimum. Step number 17 out of a maximum of 90 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 13 14 15 16 17 DE= -2.28D-05 DEPred=-1.42D-05 R= 1.60D+00 SS= 1.41D+00 RLast= 4.93D-02 DXNew= 5.0454D+00 1.4778D-01 Trust test= 1.60D+00 RLast= 4.93D-02 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00169 0.00212 0.00599 0.01621 0.01828 Eigenvalues --- 0.01921 0.02382 0.02834 0.03331 0.03439 Eigenvalues --- 0.04644 0.05097 0.05372 0.05950 0.08445 Eigenvalues --- 0.09892 0.09946 0.10618 0.11735 0.12220 Eigenvalues --- 0.13478 0.15935 0.16115 0.16673 0.16935 Eigenvalues --- 0.20363 0.21576 0.27052 0.28217 0.28423 Eigenvalues --- 0.36841 0.37155 0.37231 0.37235 0.37240 Eigenvalues --- 0.37266 0.37302 0.37546 0.37863 0.40353 Eigenvalues --- 0.53934 0.567931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.02634262D-06. DIIS coeffs: 2.63083 -1.64699 -0.18859 0.26367 -0.05892 Iteration 1 RMS(Cart)= 0.01473667 RMS(Int)= 0.00014668 Iteration 2 RMS(Cart)= 0.00017995 RMS(Int)= 0.00002400 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002400 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02863 0.00003 0.00020 -0.00002 0.00018 2.02881 R2 2.02537 0.00000 0.00037 -0.00016 0.00022 2.02559 R3 2.48697 -0.00019 0.00012 -0.00022 -0.00010 2.48687 R4 5.77274 0.00057 0.01591 0.03308 0.04898 5.82173 R5 2.03544 0.00001 -0.00034 0.00020 -0.00014 2.03530 R6 2.86296 -0.00005 0.00050 -0.00059 -0.00011 2.86285 R7 2.05351 0.00004 -0.00015 0.00008 -0.00007 2.05344 R8 2.05484 0.00003 -0.00068 0.00022 -0.00045 2.05439 R9 2.91029 -0.00003 -0.00001 -0.00070 -0.00073 2.90955 R10 2.05349 0.00003 -0.00010 0.00004 -0.00006 2.05343 R11 2.05473 0.00011 -0.00026 0.00017 -0.00009 2.05464 R12 2.86238 0.00010 0.00072 -0.00084 -0.00012 2.86226 R13 2.03520 0.00006 0.00009 0.00005 0.00015 2.03535 R14 2.48642 0.00010 0.00002 0.00013 0.00017 2.48658 R15 2.02889 -0.00003 -0.00004 -0.00011 -0.00014 2.02874 R16 2.02518 0.00022 -0.00007 0.00051 0.00046 2.02563 A1 2.03183 -0.00020 -0.00305 -0.00012 -0.00321 2.02861 A2 2.11543 -0.00004 0.00039 -0.00046 -0.00012 2.11530 A3 2.23584 -0.00007 -0.00742 -0.00136 -0.00878 2.22706 A4 2.13579 0.00024 0.00279 0.00056 0.00342 2.13921 A5 1.32169 0.00026 0.02293 0.00885 0.03172 1.35341 A6 1.20425 0.00004 -0.01013 -0.00826 -0.01847 1.18577 A7 2.07582 -0.00004 -0.00056 0.00024 -0.00033 2.07549 A8 2.21707 0.00005 0.00029 -0.00016 0.00014 2.21721 A9 1.99014 -0.00001 0.00028 -0.00006 0.00021 1.99035 A10 1.90588 0.00001 -0.00145 0.00048 -0.00098 1.90489 A11 1.87308 -0.00005 0.00152 -0.00040 0.00113 1.87421 A12 2.03156 0.00007 -0.00053 -0.00040 -0.00094 2.03063 A13 1.85153 -0.00001 0.00007 0.00011 0.00019 1.85172 A14 1.90879 -0.00008 -0.00169 0.00110 -0.00060 1.90819 A15 1.88436 0.00005 0.00226 -0.00091 0.00136 1.88572 A16 1.90784 -0.00001 0.00166 0.00050 0.00217 1.91001 A17 1.88520 -0.00007 0.00061 -0.00001 0.00060 1.88580 A18 2.03045 0.00015 -0.00192 -0.00021 -0.00217 2.02829 A19 1.85194 0.00002 -0.00101 0.00056 -0.00046 1.85148 A20 1.90548 -0.00004 -0.00008 0.00003 -0.00005 1.90543 A21 1.87447 -0.00006 0.00078 -0.00081 -0.00001 1.87446 A22 1.99242 -0.00018 -0.00081 -0.00014 -0.00095 1.99147 A23 2.21475 0.00015 0.00089 -0.00028 0.00062 2.21537 A24 2.07594 0.00004 -0.00003 0.00036 0.00033 2.07627 A25 2.11616 0.00005 0.00071 -0.00069 -0.00001 2.11615 A26 2.13775 -0.00034 -0.00105 0.00077 -0.00026 2.13749 A27 2.02913 0.00029 0.00030 -0.00008 0.00020 2.02933 A28 1.78967 0.00026 0.00145 -0.00915 -0.00769 1.78198 D1 -0.00404 0.00005 0.00013 -0.00061 -0.00048 -0.00452 D2 3.11797 0.00009 0.00041 0.00052 0.00094 3.11891 D3 3.11871 0.00019 0.00765 -0.00192 0.00572 3.12443 D4 -0.04246 0.00024 0.00793 -0.00079 0.00714 -0.03532 D5 2.13752 -0.00001 -0.01338 -0.00608 -0.01941 2.11811 D6 -1.02366 0.00003 -0.01311 -0.00495 -0.01799 -1.04164 D7 -2.25697 -0.00005 -0.00119 0.00315 0.00198 -2.25500 D8 -0.29220 -0.00011 0.01126 0.00950 0.02084 -0.27136 D9 2.03930 -0.00003 0.00455 0.00931 0.01381 2.05311 D10 2.08432 0.00008 0.01468 0.00967 0.02435 2.10867 D11 -2.19913 0.00005 0.01484 0.00983 0.02467 -2.17446 D12 -0.08673 0.00013 0.01859 0.00808 0.02669 -0.06004 D13 -1.07603 0.00012 0.01494 0.01075 0.02570 -1.05033 D14 0.92369 0.00009 0.01510 0.01092 0.02603 0.94972 D15 3.03610 0.00017 0.01885 0.00917 0.02804 3.06414 D16 -0.83813 -0.00003 0.00034 -0.00170 -0.00137 -0.83950 D17 -2.84580 -0.00001 0.00034 -0.00261 -0.00229 -2.84809 D18 1.32926 0.00003 0.00015 -0.00141 -0.00127 1.32799 D19 -3.00769 -0.00003 0.00413 -0.00297 0.00117 -3.00652 D20 1.26782 -0.00001 0.00414 -0.00388 0.00025 1.26808 D21 -0.84030 0.00003 0.00395 -0.00268 0.00127 -0.83903 D22 1.26827 0.00000 0.00371 -0.00319 0.00052 1.26879 D23 -0.73940 0.00002 0.00371 -0.00410 -0.00039 -0.73979 D24 -2.84752 0.00006 0.00352 -0.00289 0.00062 -2.84690 D25 3.06213 -0.00009 0.00159 0.00461 0.00619 3.06832 D26 -0.06658 -0.00001 -0.00363 0.01006 0.00641 -0.06017 D27 -1.05245 -0.00001 0.00229 0.00514 0.00743 -1.04502 D28 2.10202 0.00006 -0.00292 0.01059 0.00766 2.10967 D29 0.94830 -0.00004 0.00147 0.00538 0.00686 0.95515 D30 -2.18042 0.00004 -0.00374 0.01083 0.00708 -2.17334 D31 3.12403 -0.00003 0.00273 -0.00093 0.00181 3.12584 D32 -0.03686 -0.00004 -0.00070 -0.00119 -0.00189 -0.03876 D33 -0.00413 0.00005 -0.00270 0.00475 0.00205 -0.00208 D34 3.11816 0.00004 -0.00613 0.00449 -0.00165 3.11650 D35 -0.84090 0.00014 0.00404 -0.00042 0.00364 -0.83726 D36 2.28230 0.00012 0.00078 -0.00068 0.00011 2.28240 Item Value Threshold Converged? Maximum Force 0.000574 0.000450 NO RMS Force 0.000126 0.000300 YES Maximum Displacement 0.062318 0.001800 NO RMS Displacement 0.014761 0.001200 NO Predicted change in Energy=-2.303913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.067701 -4.281889 -1.627288 2 1 0 3.769073 -5.072973 -1.814049 3 1 0 2.296524 -4.491313 -0.912874 4 6 0 3.170646 -3.121133 -2.238757 5 1 0 3.978525 -2.968881 -2.934570 6 6 0 2.245495 -1.929875 -2.097017 7 1 0 2.816428 -1.075317 -1.744109 8 1 0 1.896999 -1.668917 -3.093169 9 6 0 1.012163 -2.125888 -1.196433 10 1 0 0.515803 -3.055779 -1.460420 11 1 0 0.303058 -1.332269 -1.418896 12 6 0 1.263820 -2.102893 0.296979 13 1 0 0.370455 -2.171521 0.894677 14 6 0 2.427970 -1.996592 0.901049 15 1 0 2.499779 -1.975505 1.972001 16 1 0 3.353412 -1.947286 0.362404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073600 0.000000 3 H 1.071896 1.821770 0.000000 4 C 1.315996 2.085227 2.097486 0.000000 5 H 2.064601 2.393040 3.038779 1.077036 0.000000 6 C 2.535476 3.504344 2.822368 1.514955 2.187333 7 H 3.218522 4.110192 3.553910 2.134363 2.520566 8 H 3.216671 4.090037 3.588763 2.112138 2.459230 9 C 3.009853 4.082562 2.706515 2.595381 3.539925 10 H 2.836084 3.844203 2.351921 2.767358 3.764454 11 H 4.048079 5.114908 3.769552 3.477825 4.299399 12 C 3.421230 4.422003 2.869629 3.332079 4.308418 13 H 4.253128 5.225536 3.515454 4.308276 5.321381 14 C 3.467611 4.316762 3.087268 3.416802 4.249887 15 H 4.312403 5.053671 3.833158 4.415088 5.219955 16 H 3.080726 3.831401 3.035690 2.859607 3.507771 6 7 8 9 10 6 C 0.000000 7 H 1.086636 0.000000 8 H 1.087137 1.737145 0.000000 9 C 1.539670 2.158477 2.142281 0.000000 10 H 2.159803 3.048866 2.548913 1.086627 0.000000 11 H 2.142439 2.547316 2.336059 1.087268 1.737087 12 C 2.593229 2.762706 3.475968 1.514641 2.134472 13 H 3.538984 3.761335 4.299520 2.187833 2.519825 14 C 3.004355 2.827810 4.042657 2.533902 3.217886 15 H 4.077212 3.836676 5.110117 3.503511 4.109095 16 H 2.697505 2.342238 3.760267 2.818389 3.550136 11 12 13 14 15 11 H 0.000000 12 C 2.112145 0.000000 13 H 2.462014 1.077059 0.000000 14 C 3.215389 1.315844 2.064948 0.000000 15 H 4.091152 2.085550 2.394383 1.073564 0.000000 16 H 3.585518 2.096398 3.038360 1.071919 1.822166 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.640203 -1.004466 0.569654 2 1 0 -2.453523 -1.702760 0.628925 3 1 0 -0.840835 -1.147730 1.269258 4 6 0 -1.633197 -0.040616 -0.326332 5 1 0 -2.460313 0.039533 -1.011504 6 6 0 -0.574401 1.027324 -0.509482 7 1 0 -0.166931 0.956490 -1.514335 8 1 0 -1.072840 1.991849 -0.453658 9 6 0 0.579686 1.027210 0.509667 10 1 0 0.173898 0.959698 1.515419 11 1 0 1.080886 1.990290 0.451124 12 6 0 1.634430 -0.044176 0.325858 13 1 0 2.461335 0.030356 1.011955 14 6 0 1.634753 -1.007895 -0.570072 15 1 0 2.441308 -1.714041 -0.628090 16 1 0 0.830598 -1.147975 -1.264855 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2781730 2.6294000 2.1731836 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.0357182329 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687681085 A.U. after 13 cycles Convg = 0.2074D-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 -0.000182755 -0.000326078 -0.000641594 2 1 0.000128789 0.000094848 0.000033967 3 1 0.000066304 0.000089675 0.000026502 4 6 -0.000120345 -0.000147511 0.000162169 5 1 0.000088643 0.000023205 0.000025132 6 6 -0.000000573 -0.000246229 0.000115721 7 1 -0.000052071 0.000069705 -0.000133046 8 1 -0.000070429 0.000010539 -0.000230817 9 6 0.000251323 0.000102478 0.000159926 10 1 0.000026323 0.000025509 -0.000078697 11 1 -0.000063817 0.000149856 -0.000060729 12 6 0.000052841 -0.000330029 0.000130643 13 1 -0.000025131 0.000137472 0.000020259 14 6 0.000044341 -0.000063446 0.000278928 15 1 -0.000117256 0.000166122 0.000013132 16 1 -0.000026187 0.000243884 0.000178505 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641594 RMS 0.000166051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000499661 RMS 0.000113552 Search for a local minimum. Step number 18 out of a maximum of 90 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 13 14 15 16 17 18 DE= -3.66D-05 DEPred=-2.30D-05 R= 1.59D+00 SS= 1.41D+00 RLast= 9.85D-02 DXNew= 5.0454D+00 2.9554D-01 Trust test= 1.59D+00 RLast= 9.85D-02 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00157 0.00190 0.00441 0.01471 0.01753 Eigenvalues --- 0.01948 0.02430 0.02881 0.03346 0.03568 Eigenvalues --- 0.04641 0.05121 0.05382 0.06129 0.08369 Eigenvalues --- 0.09865 0.09930 0.10284 0.12085 0.12542 Eigenvalues --- 0.13639 0.15797 0.16111 0.16698 0.16807 Eigenvalues --- 0.20590 0.21654 0.26879 0.28226 0.28582 Eigenvalues --- 0.36883 0.37132 0.37230 0.37235 0.37240 Eigenvalues --- 0.37270 0.37318 0.37705 0.38072 0.40315 Eigenvalues --- 0.53815 0.571811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.96749377D-06. DIIS coeffs: 2.17206 -1.51276 -0.29111 0.64495 -0.01314 Iteration 1 RMS(Cart)= 0.01446164 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00011610 RMS(Int)= 0.00005141 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005141 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02881 0.00001 0.00020 -0.00005 0.00016 2.02897 R2 2.02559 -0.00005 0.00018 0.00001 0.00019 2.02577 R3 2.48687 -0.00024 -0.00063 0.00048 -0.00010 2.48677 R4 5.82173 0.00050 0.06980 0.01742 0.08720 5.90893 R5 2.03530 0.00005 0.00003 0.00007 0.00010 2.03540 R6 2.86285 -0.00007 -0.00030 0.00031 0.00002 2.86287 R7 2.05344 -0.00002 0.00009 -0.00030 -0.00021 2.05324 R8 2.05439 0.00024 0.00000 0.00051 0.00051 2.05490 R9 2.90955 0.00000 -0.00074 0.00031 -0.00048 2.90907 R10 2.05343 -0.00001 -0.00005 -0.00016 -0.00020 2.05322 R11 2.05464 0.00016 0.00034 0.00014 0.00047 2.05511 R12 2.86226 0.00021 -0.00013 0.00044 0.00030 2.86256 R13 2.03535 0.00002 0.00041 -0.00024 0.00016 2.03551 R14 2.48658 -0.00004 -0.00009 0.00011 0.00005 2.48663 R15 2.02874 0.00001 -0.00012 0.00007 -0.00005 2.02869 R16 2.02563 0.00010 0.00013 -0.00009 0.00008 2.02571 A1 2.02861 0.00007 -0.00279 0.00145 -0.00149 2.02712 A2 2.11530 -0.00005 -0.00041 0.00021 -0.00014 2.11517 A3 2.22706 -0.00005 -0.00089 -0.00183 -0.00277 2.22428 A4 2.13921 -0.00002 0.00322 -0.00168 0.00163 2.14084 A5 1.35341 -0.00016 0.01728 0.00355 0.02071 1.37412 A6 1.18577 0.00012 -0.01259 -0.00473 -0.01720 1.16858 A7 2.07549 -0.00006 -0.00092 0.00012 -0.00085 2.07464 A8 2.21721 0.00009 0.00122 0.00003 0.00135 2.21856 A9 1.99035 -0.00003 -0.00028 -0.00020 -0.00053 1.98982 A10 1.90489 -0.00002 0.00066 -0.00078 -0.00010 1.90480 A11 1.87421 -0.00004 -0.00082 0.00079 -0.00005 1.87417 A12 2.03063 0.00009 -0.00002 0.00071 0.00070 2.03132 A13 1.85172 -0.00002 -0.00043 -0.00046 -0.00090 1.85082 A14 1.90819 -0.00007 0.00055 -0.00025 0.00028 1.90847 A15 1.88572 0.00005 -0.00004 -0.00008 -0.00010 1.88562 A16 1.91001 -0.00012 0.00096 -0.00109 -0.00012 1.90990 A17 1.88580 -0.00013 -0.00044 0.00012 -0.00029 1.88551 A18 2.02829 0.00028 0.00072 0.00131 0.00197 2.03025 A19 1.85148 0.00005 -0.00062 -0.00023 -0.00085 1.85063 A20 1.90543 -0.00007 0.00051 -0.00082 -0.00028 1.90515 A21 1.87446 -0.00002 -0.00131 0.00062 -0.00069 1.87377 A22 1.99147 0.00001 -0.00200 0.00043 -0.00158 1.98990 A23 2.21537 0.00001 0.00258 -0.00022 0.00239 2.21776 A24 2.07627 -0.00001 -0.00065 -0.00019 -0.00085 2.07542 A25 2.11615 0.00000 -0.00091 0.00019 -0.00075 2.11540 A26 2.13749 -0.00022 0.00080 -0.00005 0.00084 2.13833 A27 2.02933 0.00022 0.00009 -0.00009 -0.00003 2.02930 A28 1.78198 0.00026 -0.01037 -0.00515 -0.01548 1.76650 D1 -0.00452 0.00008 -0.00217 0.00308 0.00090 -0.00362 D2 3.11891 0.00011 -0.00089 -0.00039 -0.00130 3.11761 D3 3.12443 -0.00001 0.00097 0.00067 0.00164 3.12607 D4 -0.03532 0.00002 0.00225 -0.00279 -0.00055 -0.03588 D5 2.11811 0.00009 -0.00899 -0.00128 -0.01019 2.10793 D6 -1.04164 0.00011 -0.00772 -0.00475 -0.01238 -1.05402 D7 -2.25500 -0.00006 -0.00065 0.00392 0.00311 -2.25189 D8 -0.27136 -0.00009 0.00795 0.00823 0.01639 -0.25497 D9 2.05311 -0.00008 0.00759 0.00660 0.01425 2.06736 D10 2.10867 0.00008 0.01663 0.00843 0.02507 2.13374 D11 -2.17446 0.00002 0.01602 0.00791 0.02395 -2.15052 D12 -0.06004 0.00012 0.01532 0.00888 0.02425 -0.03579 D13 -1.05033 0.00011 0.01785 0.00511 0.02297 -1.02736 D14 0.94972 0.00005 0.01723 0.00459 0.02184 0.97156 D15 3.06414 0.00014 0.01654 0.00556 0.02214 3.08628 D16 -0.83950 -0.00009 -0.00027 -0.00467 -0.00493 -0.84443 D17 -2.84809 -0.00002 0.00019 -0.00390 -0.00370 -2.85179 D18 1.32799 -0.00008 0.00176 -0.00568 -0.00390 1.32408 D19 -3.00652 -0.00008 -0.00163 -0.00394 -0.00556 -3.01209 D20 1.26808 -0.00001 -0.00117 -0.00317 -0.00433 1.26374 D21 -0.83903 -0.00007 0.00040 -0.00496 -0.00454 -0.84357 D22 1.26879 -0.00004 -0.00138 -0.00322 -0.00459 1.26420 D23 -0.73979 0.00003 -0.00092 -0.00245 -0.00337 -0.74316 D24 -2.84690 -0.00003 0.00065 -0.00424 -0.00357 -2.85047 D25 3.06832 -0.00005 0.00568 0.00910 0.01481 3.08313 D26 -0.06017 0.00003 0.01053 0.00717 0.01772 -0.04245 D27 -1.04502 -0.00006 0.00796 0.00795 0.01591 -1.02911 D28 2.10967 0.00001 0.01281 0.00601 0.01882 2.12850 D29 0.95515 -0.00005 0.00679 0.00760 0.01441 0.96956 D30 -2.17334 0.00002 0.01164 0.00566 0.01732 -2.15602 D31 3.12584 -0.00010 -0.00251 -0.00202 -0.00451 3.12133 D32 -0.03876 0.00003 -0.00180 0.00067 -0.00111 -0.03987 D33 -0.00208 -0.00002 0.00255 -0.00404 -0.00147 -0.00355 D34 3.11650 0.00011 0.00327 -0.00136 0.00193 3.11844 D35 -0.83726 0.00005 0.00494 -0.00261 0.00237 -0.83488 D36 2.28240 0.00018 0.00562 -0.00005 0.00561 2.28801 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.058756 0.001800 NO RMS Displacement 0.014471 0.001200 NO Predicted change in Energy=-8.727131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.060530 -4.291689 -1.640895 2 1 0 3.764654 -5.080647 -1.826767 3 1 0 2.278505 -4.511561 -0.941422 4 6 0 3.173207 -3.123463 -2.236086 5 1 0 3.991666 -2.963987 -2.917858 6 6 0 2.246548 -1.933134 -2.096291 7 1 0 2.817082 -1.076545 -1.748032 8 1 0 1.895902 -1.675622 -3.092878 9 6 0 1.015166 -2.127099 -1.193031 10 1 0 0.516514 -3.055839 -1.456302 11 1 0 0.306582 -1.332433 -1.414645 12 6 0 1.267304 -2.104291 0.300466 13 1 0 0.374229 -2.186238 0.897075 14 6 0 2.428525 -1.981128 0.907024 15 1 0 2.496845 -1.958159 1.978139 16 1 0 3.354591 -1.916194 0.371034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073682 0.000000 3 H 1.071994 1.821080 0.000000 4 C 1.315941 2.085167 2.098443 0.000000 5 H 2.064084 2.392126 3.039113 1.077089 0.000000 6 C 2.536283 3.504872 2.825425 1.514966 2.187023 7 H 3.226127 4.115449 3.569316 2.134219 2.512086 8 H 3.210673 4.085275 3.580182 2.112308 2.466322 9 C 3.011569 4.084698 2.710165 2.595736 3.540475 10 H 2.834329 3.845453 2.342828 2.769595 3.771110 11 H 4.048780 5.116367 3.770846 3.478518 4.301332 12 C 3.430634 4.429511 2.891325 3.332457 4.303351 13 H 4.253285 5.224165 3.523275 4.304575 5.314552 14 C 3.497144 4.343486 3.137252 3.426167 4.247251 15 H 4.342869 5.082773 3.884761 4.424375 5.216988 16 H 3.126869 3.874564 3.101038 2.878798 3.510064 6 7 8 9 10 6 C 0.000000 7 H 1.086525 0.000000 8 H 1.087406 1.736685 0.000000 9 C 1.539416 2.158377 2.142183 0.000000 10 H 2.159414 3.048823 2.546781 1.086519 0.000000 11 H 2.142183 2.545433 2.336703 1.087519 1.736645 12 C 2.594736 2.766662 3.477596 1.514803 2.134329 13 H 3.539757 3.767697 4.300691 2.186971 2.512933 14 C 3.009205 2.831707 4.046756 2.535571 3.224298 15 H 4.082187 3.842414 5.114310 3.504316 4.113635 16 H 2.704762 2.341873 3.766209 2.822001 3.562671 11 12 13 14 15 11 H 0.000000 12 C 2.111956 0.000000 13 H 2.465281 1.077145 0.000000 14 C 3.211478 1.315870 2.064534 0.000000 15 H 4.086535 2.085116 2.392952 1.073538 0.000000 16 H 3.580472 2.096932 3.038453 1.071961 1.822162 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.654495 -0.997735 0.572511 2 1 0 -2.467153 -1.697545 0.623952 3 1 0 -0.870658 -1.130360 1.291664 4 6 0 -1.631303 -0.045845 -0.335822 5 1 0 -2.444973 0.022608 -1.038229 6 6 0 -0.573556 1.024383 -0.511622 7 1 0 -0.162732 0.957693 -1.515272 8 1 0 -1.074018 1.988125 -0.455159 9 6 0 0.576777 1.023957 0.511381 10 1 0 0.167323 0.958006 1.515633 11 1 0 1.078474 1.987144 0.454213 12 6 0 1.633157 -0.047117 0.333932 13 1 0 2.448976 0.021617 1.033901 14 6 0 1.650306 -1.001992 -0.571294 15 1 0 2.460239 -1.704701 -0.623180 16 1 0 0.859204 -1.136494 -1.282044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2866641 2.6082302 2.1682882 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8513970086 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687709876 A.U. after 10 cycles Convg = 0.3445D-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 -0.000194783 -0.000392330 -0.000438144 2 1 0.000115815 0.000167054 0.000011819 3 1 0.000061034 0.000297274 0.000083966 4 6 -0.000109740 -0.000111092 0.000111913 5 1 0.000061852 0.000042065 0.000029826 6 6 0.000057827 -0.000117032 0.000177221 7 1 0.000003395 0.000054440 -0.000052071 8 1 -0.000038935 -0.000049663 -0.000127176 9 6 0.000109856 0.000020649 0.000086800 10 1 -0.000000819 -0.000021857 -0.000053439 11 1 0.000018002 0.000069705 -0.000026692 12 6 -0.000004134 -0.000267960 0.000089593 13 1 0.000008098 0.000142152 0.000020603 14 6 -0.000023153 0.000016228 -0.000023011 15 1 -0.000042143 0.000020449 0.000017671 16 1 -0.000022173 0.000129917 0.000091122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438144 RMS 0.000129215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000229182 RMS 0.000068275 Search for a local minimum. Step number 19 out of a maximum of 90 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 13 14 15 16 17 18 19 DE= -2.88D-05 DEPred=-8.73D-06 R= 3.30D+00 SS= 1.41D+00 RLast= 1.20D-01 DXNew= 5.0454D+00 3.6139D-01 Trust test= 3.30D+00 RLast= 1.20D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00117 0.00199 0.00411 0.01300 0.01708 Eigenvalues --- 0.01960 0.02423 0.02672 0.03351 0.03843 Eigenvalues --- 0.04683 0.05140 0.05310 0.06105 0.08035 Eigenvalues --- 0.09880 0.09961 0.10065 0.12044 0.13047 Eigenvalues --- 0.13604 0.15786 0.16096 0.16587 0.16847 Eigenvalues --- 0.20912 0.21641 0.26942 0.28240 0.28333 Eigenvalues --- 0.36887 0.37148 0.37229 0.37237 0.37244 Eigenvalues --- 0.37293 0.37298 0.37538 0.38018 0.40102 Eigenvalues --- 0.53679 0.571471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.25834101D-06. DIIS coeffs: 1.36989 -0.11501 -0.86948 0.57798 0.03663 Iteration 1 RMS(Cart)= 0.00679754 RMS(Int)= 0.00004303 Iteration 2 RMS(Cart)= 0.00002546 RMS(Int)= 0.00003856 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003856 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02897 -0.00005 0.00005 -0.00017 -0.00012 2.02884 R2 2.02577 -0.00005 0.00007 -0.00013 -0.00006 2.02572 R3 2.48677 -0.00023 -0.00013 -0.00025 -0.00035 2.48642 R4 5.90893 0.00016 0.04700 0.00002 0.04700 5.95592 R5 2.03540 0.00003 0.00012 -0.00002 0.00010 2.03551 R6 2.86287 -0.00012 -0.00021 -0.00026 -0.00047 2.86240 R7 2.05324 0.00003 -0.00003 0.00003 0.00000 2.05324 R8 2.05490 0.00012 0.00031 0.00009 0.00040 2.05530 R9 2.90907 -0.00002 -0.00037 0.00009 -0.00031 2.90876 R10 2.05322 0.00003 -0.00006 0.00008 0.00003 2.05325 R11 2.05511 0.00004 0.00035 -0.00012 0.00022 2.05534 R12 2.86256 0.00004 -0.00030 0.00029 -0.00002 2.86254 R13 2.03551 -0.00001 0.00012 -0.00010 0.00002 2.03553 R14 2.48663 -0.00008 0.00006 -0.00022 -0.00014 2.48649 R15 2.02869 0.00002 -0.00005 0.00010 0.00005 2.02874 R16 2.02571 0.00003 0.00003 -0.00005 0.00002 2.02573 A1 2.02712 0.00019 -0.00018 0.00122 0.00094 2.02807 A2 2.11517 -0.00005 -0.00013 -0.00022 -0.00029 2.11487 A3 2.22428 -0.00006 0.00219 -0.00261 -0.00043 2.22385 A4 2.14084 -0.00014 0.00029 -0.00102 -0.00069 2.14014 A5 1.37412 -0.00021 0.00415 0.00108 0.00515 1.37927 A6 1.16858 0.00004 -0.00634 -0.00166 -0.00791 1.16067 A7 2.07464 0.00001 -0.00021 0.00028 0.00002 2.07466 A8 2.21856 0.00000 0.00036 -0.00028 0.00016 2.21873 A9 1.98982 -0.00001 -0.00016 0.00000 -0.00019 1.98963 A10 1.90480 0.00000 0.00043 0.00014 0.00058 1.90537 A11 1.87417 -0.00006 -0.00033 -0.00063 -0.00097 1.87320 A12 2.03132 0.00006 0.00007 0.00015 0.00023 2.03156 A13 1.85082 0.00001 -0.00044 0.00019 -0.00025 1.85057 A14 1.90847 -0.00002 0.00084 0.00003 0.00085 1.90932 A15 1.88562 0.00001 -0.00067 0.00011 -0.00054 1.88508 A16 1.90990 -0.00006 -0.00032 0.00008 -0.00023 1.90966 A17 1.88551 -0.00007 -0.00020 -0.00048 -0.00066 1.88485 A18 2.03025 0.00011 0.00145 -0.00032 0.00107 2.03132 A19 1.85063 0.00003 -0.00012 -0.00007 -0.00020 1.85043 A20 1.90515 0.00000 -0.00025 0.00059 0.00036 1.90551 A21 1.87377 -0.00001 -0.00069 0.00021 -0.00046 1.87331 A22 1.98990 0.00006 -0.00088 0.00055 -0.00034 1.98956 A23 2.21776 -0.00006 0.00114 -0.00036 0.00079 2.21855 A24 2.07542 0.00000 -0.00031 -0.00019 -0.00051 2.07491 A25 2.11540 -0.00003 -0.00060 0.00012 -0.00050 2.11490 A26 2.13833 -0.00002 0.00065 0.00002 0.00073 2.13906 A27 2.02930 0.00005 -0.00003 -0.00016 -0.00021 2.02909 A28 1.76650 0.00006 -0.01068 0.00124 -0.00941 1.75709 D1 -0.00362 0.00008 -0.00010 0.00114 0.00104 -0.00258 D2 3.11761 0.00010 -0.00100 0.00134 0.00034 3.11795 D3 3.12607 -0.00011 -0.00088 -0.00183 -0.00272 3.12335 D4 -0.03588 -0.00009 -0.00179 -0.00163 -0.00342 -0.03929 D5 2.10793 0.00004 -0.00038 -0.00266 -0.00297 2.10496 D6 -1.05402 0.00006 -0.00129 -0.00246 -0.00367 -1.05769 D7 -2.25189 -0.00004 0.00345 -0.00059 0.00274 -2.24915 D8 -0.25497 0.00003 0.00622 0.00142 0.00775 -0.24722 D9 2.06736 -0.00001 0.00769 0.00040 0.00819 2.07555 D10 2.13374 0.00004 0.00694 0.00377 0.01072 2.14446 D11 -2.15052 0.00002 0.00646 0.00374 0.01021 -2.14031 D12 -0.03579 0.00002 0.00539 0.00350 0.00892 -0.02688 D13 -1.02736 0.00006 0.00607 0.00397 0.01005 -1.01731 D14 0.97156 0.00004 0.00560 0.00393 0.00954 0.98110 D15 3.08628 0.00004 0.00452 0.00369 0.00825 3.09453 D16 -0.84443 -0.00001 -0.00191 -0.00016 -0.00207 -0.84650 D17 -2.85179 0.00002 -0.00149 0.00014 -0.00136 -2.85315 D18 1.32408 0.00002 -0.00141 0.00046 -0.00097 1.32311 D19 -3.01209 -0.00004 -0.00326 -0.00049 -0.00374 -3.01583 D20 1.26374 -0.00001 -0.00284 -0.00019 -0.00303 1.26071 D21 -0.84357 -0.00001 -0.00276 0.00012 -0.00264 -0.84621 D22 1.26420 -0.00004 -0.00281 -0.00080 -0.00359 1.26061 D23 -0.74316 -0.00001 -0.00239 -0.00050 -0.00288 -0.74604 D24 -2.85047 -0.00002 -0.00231 -0.00018 -0.00249 -2.85296 D25 3.08313 -0.00004 0.00949 -0.00241 0.00710 3.09023 D26 -0.04245 0.00003 0.01319 -0.00186 0.01133 -0.03112 D27 -1.02911 -0.00004 0.00995 -0.00205 0.00790 -1.02121 D28 2.12850 0.00003 0.01365 -0.00151 0.01213 2.14062 D29 0.96956 -0.00001 0.00932 -0.00173 0.00761 0.97717 D30 -2.15602 0.00006 0.01302 -0.00119 0.01183 -2.14418 D31 3.12133 -0.00002 -0.00287 0.00078 -0.00205 3.11928 D32 -0.03987 0.00002 -0.00122 0.00002 -0.00117 -0.04104 D33 -0.00355 0.00005 0.00099 0.00134 0.00236 -0.00120 D34 3.11844 0.00010 0.00264 0.00058 0.00323 3.12167 D35 -0.83488 0.00004 0.00007 0.00101 0.00115 -0.83373 D36 2.28801 0.00008 0.00163 0.00029 0.00199 2.29000 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.033584 0.001800 NO RMS Displacement 0.006799 0.001200 NO Predicted change in Energy=-4.508890D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.056581 -4.296359 -1.647765 2 1 0 3.761446 -5.084597 -1.833509 3 1 0 2.271565 -4.517640 -0.952143 4 6 0 3.173955 -3.125182 -2.235794 5 1 0 3.996432 -2.962934 -2.912141 6 6 0 2.247785 -1.934856 -2.095447 7 1 0 2.818577 -1.077514 -1.749467 8 1 0 1.895894 -1.678944 -3.092241 9 6 0 1.017074 -2.128130 -1.191408 10 1 0 0.516861 -3.055750 -1.455721 11 1 0 0.309615 -1.332087 -1.412252 12 6 0 1.268848 -2.106619 0.302158 13 1 0 0.375985 -2.195108 0.898170 14 6 0 2.428164 -1.973247 0.910037 15 1 0 2.494590 -1.950641 1.981304 16 1 0 3.354478 -1.898422 0.375749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073617 0.000000 3 H 1.071963 1.821535 0.000000 4 C 1.315755 2.084775 2.097857 0.000000 5 H 2.063975 2.391677 3.038728 1.077144 0.000000 6 C 2.535995 3.504376 2.824621 1.514716 2.186710 7 H 3.229234 4.117375 3.573432 2.134421 2.508777 8 H 3.206957 4.082054 3.574821 2.111527 2.468466 9 C 3.011490 4.084675 2.709383 2.595571 3.540395 10 H 2.833050 3.845293 2.338739 2.770105 3.773220 11 H 4.048234 5.116045 3.769443 3.478196 4.301389 12 C 3.434116 4.431982 2.896849 3.332883 4.301710 13 H 4.252368 5.222313 3.522930 4.302953 5.311842 14 C 3.511995 4.357199 3.156925 3.432115 4.248292 15 H 4.357565 5.096999 3.904400 4.430012 5.217861 16 H 3.151738 3.898480 3.129904 2.890966 3.515040 6 7 8 9 10 6 C 0.000000 7 H 1.086527 0.000000 8 H 1.087620 1.736694 0.000000 9 C 1.539250 2.158850 2.141789 0.000000 10 H 2.159109 3.049197 2.544706 1.086533 0.000000 11 H 2.141632 2.544289 2.336441 1.087637 1.736622 12 C 2.595445 2.769455 3.478224 1.514792 2.134590 13 H 3.540213 3.771638 4.301155 2.186737 2.510249 14 C 3.011137 2.833323 4.048229 2.535988 3.228267 15 H 4.084246 3.845253 5.115967 3.504377 4.116530 16 H 2.707934 2.340432 3.768633 2.823509 3.570120 11 12 13 14 15 11 H 0.000000 12 C 2.111689 0.000000 13 H 2.467237 1.077156 0.000000 14 C 3.208171 1.315796 2.064172 0.000000 15 H 4.083252 2.084779 2.391952 1.073563 0.000000 16 H 3.576153 2.097287 3.038481 1.071970 1.822071 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660675 -0.995179 0.573491 2 1 0 -2.472698 -1.695870 0.621474 3 1 0 -0.881025 -1.123940 1.297833 4 6 0 -1.631032 -0.048522 -0.339840 5 1 0 -2.439103 0.015220 -1.049203 6 6 0 -0.573611 1.022140 -0.512781 7 1 0 -0.161491 0.957818 -1.516056 8 1 0 -1.075497 1.985332 -0.455437 9 6 0 0.574525 1.022053 0.512439 10 1 0 0.162752 0.957573 1.515852 11 1 0 1.076197 1.985379 0.455151 12 6 0 1.632029 -0.048519 0.338790 13 1 0 2.442297 0.017493 1.045453 14 6 0 1.659112 -0.997349 -0.572422 15 1 0 2.470632 -1.698525 -0.620654 16 1 0 0.875842 -1.128225 -1.292476 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2940184 2.5976668 2.1662258 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7814129736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687715743 A.U. after 9 cycles Convg = 0.7188D-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 -0.000048022 -0.000285151 -0.000082900 2 1 0.000042349 0.000064847 0.000009398 3 1 0.000001853 0.000138159 0.000032919 4 6 0.000061064 0.000046402 0.000017547 5 1 0.000001012 0.000006239 -0.000005108 6 6 0.000002281 -0.000022990 -0.000004441 7 1 -0.000010656 -0.000004001 -0.000006871 8 1 -0.000020268 0.000010748 -0.000016470 9 6 -0.000000478 0.000045633 0.000015276 10 1 0.000011479 0.000006120 0.000000580 11 1 0.000001106 0.000007294 0.000003657 12 6 -0.000076486 -0.000009342 0.000011848 13 1 0.000008590 -0.000003280 0.000004580 14 6 0.000051222 -0.000058345 -0.000000077 15 1 -0.000004750 0.000026716 -0.000001152 16 1 -0.000020294 0.000030951 0.000021213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285151 RMS 0.000054363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000089301 RMS 0.000024218 Search for a local minimum. Step number 20 out of a maximum of 90 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 13 14 15 16 17 18 19 20 DE= -5.87D-06 DEPred=-4.51D-06 R= 1.30D+00 SS= 1.41D+00 RLast= 6.17D-02 DXNew= 5.0454D+00 1.8514D-01 Trust test= 1.30D+00 RLast= 6.17D-02 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00108 0.00197 0.00439 0.01258 0.01690 Eigenvalues --- 0.02006 0.02346 0.02546 0.03335 0.03625 Eigenvalues --- 0.04682 0.05173 0.05200 0.05952 0.08036 Eigenvalues --- 0.09863 0.10016 0.10062 0.11909 0.12526 Eigenvalues --- 0.13134 0.15837 0.16060 0.16597 0.16879 Eigenvalues --- 0.20756 0.21644 0.27003 0.28201 0.28261 Eigenvalues --- 0.36835 0.37159 0.37221 0.37232 0.37240 Eigenvalues --- 0.37263 0.37301 0.37439 0.37939 0.40052 Eigenvalues --- 0.53748 0.571701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.48313457D-07. DIIS coeffs: 1.05199 0.03033 -0.15143 -0.01587 0.08498 Iteration 1 RMS(Cart)= 0.00149801 RMS(Int)= 0.00000972 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000956 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000956 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02884 -0.00002 -0.00001 -0.00006 -0.00007 2.02877 R2 2.02572 -0.00001 -0.00001 -0.00001 -0.00002 2.02570 R3 2.48642 0.00005 -0.00003 0.00014 0.00012 2.48653 R4 5.95592 0.00003 0.00644 0.00230 0.00874 5.96467 R5 2.03551 0.00000 0.00004 -0.00003 0.00001 2.03552 R6 2.86240 0.00004 -0.00004 0.00022 0.00019 2.86258 R7 2.05324 -0.00001 0.00000 -0.00002 -0.00003 2.05321 R8 2.05530 0.00002 0.00012 -0.00006 0.00007 2.05537 R9 2.90876 0.00003 -0.00001 0.00011 0.00010 2.90886 R10 2.05325 -0.00001 -0.00001 -0.00002 -0.00003 2.05322 R11 2.05534 0.00000 0.00008 -0.00003 0.00005 2.05538 R12 2.86254 0.00000 -0.00002 -0.00001 -0.00003 2.86251 R13 2.03553 0.00000 0.00001 -0.00001 -0.00001 2.03552 R14 2.48649 0.00003 -0.00001 0.00008 0.00006 2.48656 R15 2.02874 0.00000 0.00001 -0.00002 -0.00001 2.02873 R16 2.02573 0.00000 -0.00004 -0.00002 -0.00006 2.02567 A1 2.02807 0.00009 0.00031 0.00043 0.00072 2.02879 A2 2.11487 -0.00001 -0.00002 0.00002 0.00003 2.11490 A3 2.22385 -0.00002 0.00105 -0.00022 0.00083 2.22468 A4 2.14014 -0.00008 -0.00030 -0.00046 -0.00077 2.13938 A5 1.37927 -0.00009 -0.00171 0.00019 -0.00152 1.37775 A6 1.16067 0.00001 0.00005 -0.00072 -0.00064 1.16003 A7 2.07466 0.00001 -0.00002 0.00013 0.00011 2.07477 A8 2.21873 -0.00001 0.00008 -0.00019 -0.00010 2.21862 A9 1.98963 0.00000 -0.00007 0.00006 -0.00001 1.98961 A10 1.90537 -0.00001 0.00018 -0.00012 0.00005 1.90543 A11 1.87320 0.00001 -0.00020 0.00025 0.00004 1.87324 A12 2.03156 0.00003 0.00013 0.00008 0.00022 2.03178 A13 1.85057 0.00000 -0.00012 -0.00003 -0.00015 1.85042 A14 1.90932 -0.00001 0.00022 -0.00011 0.00011 1.90943 A15 1.88508 -0.00002 -0.00026 -0.00006 -0.00032 1.88476 A16 1.90966 -0.00001 -0.00028 0.00005 -0.00023 1.90944 A17 1.88485 -0.00001 -0.00013 0.00011 -0.00002 1.88483 A18 2.03132 0.00003 0.00052 -0.00010 0.00043 2.03175 A19 1.85043 0.00001 0.00000 0.00002 0.00001 1.85045 A20 1.90551 -0.00001 -0.00002 -0.00009 -0.00011 1.90539 A21 1.87331 0.00000 -0.00013 0.00002 -0.00011 1.87320 A22 1.98956 0.00002 -0.00008 0.00008 0.00000 1.98955 A23 2.21855 -0.00003 0.00019 -0.00020 -0.00001 2.21854 A24 2.07491 0.00001 -0.00012 0.00013 0.00001 2.07492 A25 2.11490 -0.00001 -0.00013 0.00011 -0.00001 2.11489 A26 2.13906 0.00001 0.00017 -0.00011 0.00005 2.13912 A27 2.02909 0.00000 -0.00004 0.00001 -0.00003 2.02906 A28 1.75709 0.00002 -0.00165 -0.00103 -0.00269 1.75440 D1 -0.00258 0.00004 0.00013 0.00059 0.00072 -0.00186 D2 3.11795 0.00004 -0.00025 0.00049 0.00025 3.11820 D3 3.12335 -0.00004 -0.00078 -0.00004 -0.00081 3.12254 D4 -0.03929 -0.00004 -0.00115 -0.00013 -0.00129 -0.04058 D5 2.10496 0.00002 0.00142 0.00000 0.00142 2.10637 D6 -1.05769 0.00002 0.00104 -0.00009 0.00094 -1.05675 D7 -2.24915 -0.00001 0.00054 0.00123 0.00173 -2.24742 D8 -0.24722 0.00003 -0.00029 0.00189 0.00161 -0.24561 D9 2.07555 0.00000 0.00056 0.00164 0.00224 2.07779 D10 2.14446 0.00000 -0.00018 0.00018 0.00000 2.14446 D11 -2.14031 0.00000 -0.00033 0.00021 -0.00013 -2.14043 D12 -0.02688 0.00001 -0.00073 0.00037 -0.00037 -0.02724 D13 -1.01731 0.00000 -0.00054 0.00009 -0.00045 -1.01777 D14 0.98110 0.00000 -0.00069 0.00012 -0.00058 0.98052 D15 3.09453 0.00001 -0.00109 0.00027 -0.00082 3.09371 D16 -0.84650 -0.00001 -0.00039 -0.00022 -0.00061 -0.84711 D17 -2.85315 -0.00001 -0.00018 -0.00032 -0.00050 -2.85365 D18 1.32311 -0.00002 -0.00026 -0.00037 -0.00063 1.32248 D19 -3.01583 -0.00001 -0.00092 -0.00002 -0.00095 -3.01678 D20 1.26071 -0.00001 -0.00071 -0.00013 -0.00084 1.25988 D21 -0.84621 -0.00001 -0.00079 -0.00017 -0.00097 -0.84718 D22 1.26061 0.00001 -0.00076 0.00011 -0.00066 1.25995 D23 -0.74604 0.00001 -0.00055 0.00000 -0.00055 -0.74658 D24 -2.85296 0.00000 -0.00063 -0.00004 -0.00067 -2.85364 D25 3.09023 0.00000 0.00152 0.00173 0.00325 3.09348 D26 -0.03112 0.00000 0.00229 0.00114 0.00343 -0.02769 D27 -1.02121 0.00000 0.00152 0.00165 0.00317 -1.01804 D28 2.14062 0.00000 0.00229 0.00106 0.00335 2.14398 D29 0.97717 0.00000 0.00144 0.00164 0.00308 0.98024 D30 -2.14418 0.00000 0.00221 0.00105 0.00326 -2.14093 D31 3.11928 -0.00002 -0.00080 0.00005 -0.00075 3.11853 D32 -0.04104 0.00001 -0.00007 0.00047 0.00040 -0.04064 D33 -0.00120 -0.00002 0.00000 -0.00057 -0.00056 -0.00176 D34 3.12167 0.00001 0.00073 -0.00014 0.00059 3.12226 D35 -0.83373 -0.00002 -0.00025 -0.00092 -0.00116 -0.83489 D36 2.29000 0.00001 0.00045 -0.00052 -0.00007 2.28993 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008081 0.001800 NO RMS Displacement 0.001498 0.001200 NO Predicted change in Energy=-3.583870D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.056279 -4.297034 -1.648232 2 1 0 3.760787 -5.085512 -1.834084 3 1 0 2.271841 -4.516824 -0.951504 4 6 0 3.173946 -3.125851 -2.236329 5 1 0 3.995924 -2.964009 -2.913390 6 6 0 2.248235 -1.935104 -2.095465 7 1 0 2.819458 -1.077981 -1.749696 8 1 0 1.896046 -1.678868 -3.092109 9 6 0 1.017462 -2.127819 -1.191298 10 1 0 0.516499 -3.054818 -1.456308 11 1 0 0.310667 -1.331000 -1.411586 12 6 0 1.268895 -2.107657 0.302327 13 1 0 0.376120 -2.198910 0.898045 14 6 0 2.427803 -1.972273 0.910610 15 1 0 2.493894 -1.950226 1.981904 16 1 0 3.353995 -1.894146 0.376646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073577 0.000000 3 H 1.071952 1.821898 0.000000 4 C 1.315816 2.084815 2.097468 0.000000 5 H 2.064101 2.391854 3.038535 1.077150 0.000000 6 C 2.536073 3.504454 2.823912 1.514814 2.186792 7 H 3.229348 4.117466 3.572483 2.134537 2.509055 8 H 3.207135 4.082292 3.574550 2.111670 2.468403 9 C 3.011820 4.084966 2.708932 2.595878 3.540628 10 H 2.833800 3.846016 2.339555 2.770470 3.773292 11 H 4.048673 5.116463 3.769265 3.478514 4.301541 12 C 3.434064 4.431861 2.895181 3.333273 4.302425 13 H 4.250754 5.220438 3.519562 4.302482 5.311817 14 C 3.513854 4.359180 3.156981 3.433758 4.250355 15 H 4.359091 5.098705 3.904051 4.431484 5.219938 16 H 3.156365 3.903540 3.132647 2.894332 3.518667 6 7 8 9 10 6 C 0.000000 7 H 1.086514 0.000000 8 H 1.087655 1.736614 0.000000 9 C 1.539305 2.158971 2.141623 0.000000 10 H 2.158979 3.049193 2.544058 1.086518 0.000000 11 H 2.141683 2.544085 2.336365 1.087662 1.736639 12 C 2.595821 2.770429 3.478415 1.514774 2.134481 13 H 3.540553 3.773184 4.301390 2.186717 2.509037 14 C 3.011662 2.833792 4.048532 2.535995 3.229131 15 H 4.084790 3.845990 5.116313 3.504369 4.117222 16 H 2.708452 2.339484 3.768849 2.823550 3.571871 11 12 13 14 15 11 H 0.000000 12 C 2.111610 0.000000 13 H 2.468187 1.077151 0.000000 14 C 3.207193 1.315829 2.064201 0.000000 15 H 4.082364 2.084799 2.391978 1.073557 0.000000 16 H 3.574458 2.097320 3.038499 1.071938 1.822024 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660968 -0.995809 0.573141 2 1 0 -2.472838 -1.696630 0.620963 3 1 0 -0.880160 -1.124953 1.296150 4 6 0 -1.631564 -0.048746 -0.339865 5 1 0 -2.440012 0.015664 -1.048749 6 6 0 -0.574020 1.021970 -0.512573 7 1 0 -0.162100 0.958110 -1.515945 8 1 0 -1.075804 1.985231 -0.454817 9 6 0 0.574259 1.021900 0.512568 10 1 0 0.162342 0.957929 1.515939 11 1 0 1.076163 1.985112 0.454929 12 6 0 1.631690 -0.048855 0.339754 13 1 0 2.440244 0.015622 1.048513 14 6 0 1.660673 -0.996095 -0.573099 15 1 0 2.472318 -1.697147 -0.620904 16 1 0 0.879426 -1.125127 -1.295633 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2945505 2.5961713 2.1656411 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7644947448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.687716142 A.U. after 9 cycles Convg = 0.1410D-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 -0.000022471 -0.000048389 -0.000018744 2 1 0.000015064 0.000022719 0.000006000 3 1 -0.000000904 0.000033565 0.000007896 4 6 0.000000599 -0.000001709 -0.000000018 5 1 -0.000002992 0.000008638 0.000001129 6 6 0.000000667 0.000000110 -0.000003953 7 1 0.000001556 -0.000001465 0.000005307 8 1 0.000003401 -0.000005802 -0.000003080 9 6 -0.000005970 0.000000700 -0.000002940 10 1 0.000001663 -0.000000110 -0.000002389 11 1 0.000007057 -0.000001993 -0.000005814 12 6 0.000010517 -0.000013184 0.000021056 13 1 0.000005651 0.000004906 0.000003846 14 6 -0.000021647 0.000013944 -0.000011314 15 1 0.000000701 -0.000007958 0.000002725 16 1 0.000007108 -0.000003971 0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048389 RMS 0.000012270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000023712 RMS 0.000006856 Search for a local minimum. Step number 21 out of a maximum of 90 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 13 14 15 16 17 18 19 20 21 DE= -3.98D-07 DEPred=-3.58D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.33D-02 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00112 0.00212 0.00409 0.01287 0.01701 Eigenvalues --- 0.02068 0.02347 0.02566 0.03282 0.03435 Eigenvalues --- 0.04600 0.05153 0.05213 0.05760 0.08003 Eigenvalues --- 0.09783 0.10045 0.10181 0.10833 0.12131 Eigenvalues --- 0.13133 0.15828 0.16038 0.16618 0.16905 Eigenvalues --- 0.20560 0.21633 0.27188 0.28261 0.28321 Eigenvalues --- 0.36844 0.37140 0.37186 0.37231 0.37240 Eigenvalues --- 0.37264 0.37318 0.37434 0.37910 0.40049 Eigenvalues --- 0.53849 0.575461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.20136373D-08. DIIS coeffs: 1.04715 0.01767 -0.10857 0.04162 0.00214 Iteration 1 RMS(Cart)= 0.00025341 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02877 -0.00001 -0.00002 -0.00001 -0.00003 2.02874 R2 2.02570 0.00000 -0.00001 0.00001 -0.00001 2.02569 R3 2.48653 0.00000 -0.00001 0.00002 0.00000 2.48654 R4 5.96467 0.00000 -0.00046 -0.00023 -0.00070 5.96397 R5 2.03552 0.00000 0.00000 -0.00001 0.00000 2.03551 R6 2.86258 -0.00001 -0.00002 -0.00001 -0.00003 2.86255 R7 2.05321 0.00000 0.00001 -0.00001 0.00000 2.05321 R8 2.05537 0.00000 0.00001 0.00000 0.00001 2.05538 R9 2.90886 0.00000 0.00001 0.00001 0.00002 2.90889 R10 2.05322 0.00000 0.00001 -0.00001 0.00000 2.05322 R11 2.05538 0.00000 0.00000 -0.00001 -0.00001 2.05537 R12 2.86251 0.00002 -0.00002 0.00008 0.00007 2.86257 R13 2.03552 0.00000 -0.00001 0.00000 -0.00001 2.03551 R14 2.48656 -0.00002 -0.00001 -0.00002 -0.00003 2.48653 R15 2.02873 0.00000 0.00001 0.00000 0.00001 2.02874 R16 2.02567 0.00001 -0.00001 0.00002 0.00001 2.02568 A1 2.02879 0.00002 0.00017 0.00006 0.00023 2.02902 A2 2.11490 -0.00001 -0.00001 -0.00002 -0.00003 2.11487 A3 2.22468 -0.00001 0.00015 -0.00023 -0.00008 2.22461 A4 2.13938 -0.00002 -0.00016 -0.00004 -0.00021 2.13917 A5 1.37775 -0.00002 -0.00071 0.00004 -0.00067 1.37708 A6 1.16003 0.00001 0.00025 0.00002 0.00027 1.16030 A7 2.07477 0.00001 0.00004 0.00005 0.00009 2.07487 A8 2.21862 -0.00001 -0.00005 0.00000 -0.00006 2.21856 A9 1.98961 -0.00001 0.00001 -0.00005 -0.00003 1.98958 A10 1.90543 0.00000 0.00005 -0.00004 0.00000 1.90543 A11 1.87324 -0.00001 -0.00006 0.00002 -0.00004 1.87320 A12 2.03178 0.00000 0.00000 0.00000 0.00000 2.03178 A13 1.85042 0.00000 0.00002 0.00003 0.00004 1.85047 A14 1.90943 0.00000 0.00005 -0.00007 -0.00002 1.90941 A15 1.88476 0.00000 -0.00005 0.00007 0.00002 1.88478 A16 1.90944 0.00000 -0.00003 -0.00003 -0.00006 1.90938 A17 1.88483 -0.00001 -0.00003 -0.00003 -0.00007 1.88476 A18 2.03175 0.00000 0.00001 0.00002 0.00003 2.03178 A19 1.85045 0.00000 0.00003 -0.00001 0.00002 1.85047 A20 1.90539 0.00000 0.00003 -0.00001 0.00002 1.90541 A21 1.87320 0.00000 -0.00001 0.00006 0.00005 1.87326 A22 1.98955 0.00001 0.00005 0.00002 0.00007 1.98962 A23 2.21854 0.00000 -0.00006 0.00002 -0.00003 2.21851 A24 2.07492 -0.00001 0.00000 -0.00004 -0.00004 2.07488 A25 2.11489 0.00000 0.00000 0.00000 0.00000 2.11489 A26 2.13912 0.00001 0.00001 -0.00001 0.00000 2.13911 A27 2.02906 0.00000 -0.00001 0.00001 0.00000 2.02906 A28 1.75440 -0.00001 -0.00004 0.00013 0.00008 1.75448 D1 -0.00186 0.00001 0.00006 0.00014 0.00020 -0.00166 D2 3.11820 0.00001 0.00009 0.00013 0.00022 3.11842 D3 3.12254 -0.00001 -0.00030 -0.00001 -0.00031 3.12224 D4 -0.04058 -0.00001 -0.00027 -0.00001 -0.00028 -0.04087 D5 2.10637 0.00000 0.00036 -0.00012 0.00023 2.10660 D6 -1.05675 0.00000 0.00039 -0.00013 0.00025 -1.05650 D7 -2.24742 0.00000 0.00012 -0.00008 0.00003 -2.24739 D8 -0.24561 0.00001 -0.00018 0.00000 -0.00019 -0.24580 D9 2.07779 0.00000 -0.00002 -0.00010 -0.00012 2.07768 D10 2.14446 0.00000 -0.00045 0.00005 -0.00041 2.14405 D11 -2.14043 0.00000 -0.00044 0.00006 -0.00038 -2.14082 D12 -0.02724 0.00000 -0.00056 0.00017 -0.00039 -0.02763 D13 -1.01777 0.00000 -0.00043 0.00004 -0.00039 -1.01815 D14 0.98052 0.00000 -0.00042 0.00006 -0.00036 0.98016 D15 3.09371 0.00000 -0.00053 0.00017 -0.00037 3.09335 D16 -0.84711 0.00000 0.00006 -0.00008 -0.00002 -0.84713 D17 -2.85365 0.00000 0.00006 -0.00003 0.00002 -2.85363 D18 1.32248 0.00000 0.00008 -0.00010 -0.00002 1.32247 D19 -3.01678 0.00000 -0.00005 0.00004 -0.00001 -3.01678 D20 1.25988 0.00000 -0.00005 0.00008 0.00004 1.25991 D21 -0.84718 0.00000 -0.00002 0.00002 -0.00001 -0.84718 D22 1.25995 0.00000 -0.00006 0.00000 -0.00006 1.25989 D23 -0.74658 0.00000 -0.00006 0.00005 -0.00002 -0.74660 D24 -2.85364 0.00000 -0.00004 -0.00002 -0.00006 -2.85369 D25 3.09348 0.00000 -0.00005 0.00000 -0.00005 3.09343 D26 -0.02769 0.00000 0.00011 -0.00002 0.00008 -0.02761 D27 -1.01804 0.00000 -0.00005 -0.00003 -0.00009 -1.01813 D28 2.14398 0.00000 0.00010 -0.00006 0.00005 2.14402 D29 0.98024 0.00000 -0.00001 -0.00002 -0.00003 0.98022 D30 -2.14093 0.00000 0.00015 -0.00004 0.00010 -2.14082 D31 3.11853 0.00001 0.00003 0.00006 0.00008 3.11861 D32 -0.04064 0.00000 0.00000 -0.00015 -0.00016 -0.04080 D33 -0.00176 0.00001 0.00019 0.00003 0.00022 -0.00154 D34 3.12226 0.00000 0.00016 -0.00018 -0.00002 3.12224 D35 -0.83489 0.00001 -0.00009 0.00014 0.00005 -0.83484 D36 2.28993 0.00000 -0.00012 -0.00006 -0.00018 2.28975 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001122 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-2.349312D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0736 -DE/DX = 0.0 ! ! R2 R(1,3) 1.072 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3158 -DE/DX = 0.0 ! ! R4 R(1,16) 3.1564 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0772 -DE/DX = 0.0 ! ! R6 R(4,6) 1.5148 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0865 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0877 -DE/DX = 0.0 ! ! R9 R(6,9) 1.5393 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0865 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5148 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0772 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3158 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0736 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0719 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2409 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.1751 -DE/DX = 0.0 ! ! A3 A(2,1,16) 127.465 -DE/DX = 0.0 ! ! A4 A(3,1,4) 122.5772 -DE/DX = 0.0 ! ! A5 A(3,1,16) 78.9392 -DE/DX = 0.0 ! ! A6 A(4,1,16) 66.4647 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.8757 -DE/DX = 0.0 ! ! A8 A(1,4,6) 127.1177 -DE/DX = 0.0 ! ! A9 A(5,4,6) 113.9965 -DE/DX = 0.0 ! ! A10 A(4,6,7) 109.173 -DE/DX = 0.0 ! ! A11 A(4,6,8) 107.3289 -DE/DX = 0.0 ! ! A12 A(4,6,9) 116.4123 -DE/DX = 0.0 ! ! A13 A(7,6,8) 106.0214 -DE/DX = 0.0 ! ! A14 A(7,6,9) 109.4022 -DE/DX = 0.0 ! ! A15 A(8,6,9) 107.9885 -DE/DX = 0.0 ! ! A16 A(6,9,10) 109.4026 -DE/DX = 0.0 ! ! A17 A(6,9,11) 107.9928 -DE/DX = 0.0 ! ! A18 A(6,9,12) 116.4107 -DE/DX = 0.0 ! ! A19 A(10,9,11) 106.023 -DE/DX = 0.0 ! ! A20 A(10,9,12) 109.1711 -DE/DX = 0.0 ! ! A21 A(11,9,12) 107.3266 -DE/DX = 0.0 ! ! A22 A(9,12,13) 113.9931 -DE/DX = 0.0 ! ! A23 A(9,12,14) 127.113 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.884 -DE/DX = 0.0 ! ! A25 A(12,14,15) 121.1741 -DE/DX = 0.0 ! ! A26 A(12,14,16) 122.5623 -DE/DX = 0.0 ! ! A27 A(15,14,16) 116.2565 -DE/DX = 0.0 ! ! A28 A(1,16,14) 100.5199 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.1066 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 178.6599 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 178.9084 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -2.3251 -DE/DX = 0.0 ! ! D5 D(16,1,4,5) 120.6862 -DE/DX = 0.0 ! ! D6 D(16,1,4,6) -60.5473 -DE/DX = 0.0 ! ! D7 D(2,1,16,14) -128.7676 -DE/DX = 0.0 ! ! D8 D(3,1,16,14) -14.0727 -DE/DX = 0.0 ! ! D9 D(4,1,16,14) 119.0488 -DE/DX = 0.0 ! ! D10 D(1,4,6,7) 122.8687 -DE/DX = 0.0 ! ! D11 D(1,4,6,8) -122.6378 -DE/DX = 0.0 ! ! D12 D(1,4,6,9) -1.561 -DE/DX = 0.0 ! ! D13 D(5,4,6,7) -58.3137 -DE/DX = 0.0 ! ! D14 D(5,4,6,8) 56.1798 -DE/DX = 0.0 ! ! D15 D(5,4,6,9) 177.2566 -DE/DX = 0.0 ! ! D16 D(4,6,9,10) -48.5361 -DE/DX = 0.0 ! ! D17 D(4,6,9,11) -163.5021 -DE/DX = 0.0 ! ! D18 D(4,6,9,12) 75.7728 -DE/DX = 0.0 ! ! D19 D(7,6,9,10) -172.8485 -DE/DX = 0.0 ! ! D20 D(7,6,9,11) 72.1855 -DE/DX = 0.0 ! ! D21 D(7,6,9,12) -48.5396 -DE/DX = 0.0 ! ! D22 D(8,6,9,10) 72.1898 -DE/DX = 0.0 ! ! D23 D(8,6,9,11) -42.7762 -DE/DX = 0.0 ! ! D24 D(8,6,9,12) -163.5013 -DE/DX = 0.0 ! ! D25 D(6,9,12,13) 177.2433 -DE/DX = 0.0 ! ! D26 D(6,9,12,14) -1.5866 -DE/DX = 0.0 ! ! D27 D(10,9,12,13) -58.3294 -DE/DX = 0.0 ! ! D28 D(10,9,12,14) 122.8408 -DE/DX = 0.0 ! ! D29 D(11,9,12,13) 56.1638 -DE/DX = 0.0 ! ! D30 D(11,9,12,14) -122.6661 -DE/DX = 0.0 ! ! D31 D(9,12,14,15) 178.6784 -DE/DX = 0.0 ! ! D32 D(9,12,14,16) -2.3286 -DE/DX = 0.0 ! ! D33 D(13,12,14,15) -0.1006 -DE/DX = 0.0 ! ! D34 D(13,12,14,16) 178.8924 -DE/DX = 0.0 ! ! D35 D(12,14,16,1) -47.8357 -DE/DX = 0.0 ! ! D36 D(15,14,16,1) 131.2036 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.056279 -4.297034 -1.648232 2 1 0 3.760787 -5.085512 -1.834084 3 1 0 2.271841 -4.516824 -0.951504 4 6 0 3.173946 -3.125851 -2.236329 5 1 0 3.995924 -2.964009 -2.913390 6 6 0 2.248235 -1.935104 -2.095465 7 1 0 2.819458 -1.077981 -1.749696 8 1 0 1.896046 -1.678868 -3.092109 9 6 0 1.017462 -2.127819 -1.191298 10 1 0 0.516499 -3.054818 -1.456308 11 1 0 0.310667 -1.331000 -1.411586 12 6 0 1.268895 -2.107657 0.302327 13 1 0 0.376120 -2.198910 0.898045 14 6 0 2.427803 -1.972273 0.910610 15 1 0 2.493894 -1.950226 1.981904 16 1 0 3.353995 -1.894146 0.376646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073577 0.000000 3 H 1.071952 1.821898 0.000000 4 C 1.315816 2.084815 2.097468 0.000000 5 H 2.064101 2.391854 3.038535 1.077150 0.000000 6 C 2.536073 3.504454 2.823912 1.514814 2.186792 7 H 3.229348 4.117466 3.572483 2.134537 2.509055 8 H 3.207135 4.082292 3.574550 2.111670 2.468403 9 C 3.011820 4.084966 2.708932 2.595878 3.540628 10 H 2.833800 3.846016 2.339555 2.770470 3.773292 11 H 4.048673 5.116463 3.769265 3.478514 4.301541 12 C 3.434064 4.431861 2.895181 3.333273 4.302425 13 H 4.250754 5.220438 3.519562 4.302482 5.311817 14 C 3.513854 4.359180 3.156981 3.433758 4.250355 15 H 4.359091 5.098705 3.904051 4.431484 5.219938 16 H 3.156365 3.903540 3.132647 2.894332 3.518667 6 7 8 9 10 6 C 0.000000 7 H 1.086514 0.000000 8 H 1.087655 1.736614 0.000000 9 C 1.539305 2.158971 2.141623 0.000000 10 H 2.158979 3.049193 2.544058 1.086518 0.000000 11 H 2.141683 2.544085 2.336365 1.087662 1.736639 12 C 2.595821 2.770429 3.478415 1.514774 2.134481 13 H 3.540553 3.773184 4.301390 2.186717 2.509037 14 C 3.011662 2.833792 4.048532 2.535995 3.229131 15 H 4.084790 3.845990 5.116313 3.504369 4.117222 16 H 2.708452 2.339484 3.768849 2.823550 3.571871 11 12 13 14 15 11 H 0.000000 12 C 2.111610 0.000000 13 H 2.468187 1.077151 0.000000 14 C 3.207193 1.315829 2.064201 0.000000 15 H 4.082364 2.084799 2.391978 1.073557 0.000000 16 H 3.574458 2.097320 3.038499 1.071938 1.822024 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660968 -0.995809 0.573141 2 1 0 -2.472838 -1.696630 0.620963 3 1 0 -0.880160 -1.124953 1.296150 4 6 0 -1.631564 -0.048746 -0.339865 5 1 0 -2.440012 0.015664 -1.048749 6 6 0 -0.574020 1.021970 -0.512573 7 1 0 -0.162100 0.958110 -1.515945 8 1 0 -1.075804 1.985231 -0.454817 9 6 0 0.574259 1.021900 0.512568 10 1 0 0.162342 0.957929 1.515939 11 1 0 1.076163 1.985112 0.454929 12 6 0 1.631690 -0.048855 0.339754 13 1 0 2.440244 0.015622 1.048513 14 6 0 1.660673 -0.996095 -0.573099 15 1 0 2.472318 -1.697147 -0.620904 16 1 0 0.879426 -1.125127 -1.295633 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2945505 2.5961713 2.1656411 ********************************************************************** 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 -- -11.17060 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65807 -0.64875 -0.59783 Alpha occ. eigenvalues -- -0.58971 -0.54560 -0.53765 -0.49748 -0.47442 Alpha occ. eigenvalues -- -0.45867 -0.36993 -0.34767 Alpha virt. eigenvalues -- 0.19446 0.19971 0.26775 0.29714 0.31369 Alpha virt. eigenvalues -- 0.32281 0.34368 0.36164 0.36919 0.38837 Alpha virt. eigenvalues -- 0.39061 0.39236 0.40768 0.51504 0.52368 Alpha virt. eigenvalues -- 0.58874 0.64710 0.85308 0.90943 0.91950 Alpha virt. eigenvalues -- 0.94941 0.99227 1.03980 1.05957 1.07814 Alpha virt. eigenvalues -- 1.09173 1.09409 1.11294 1.11756 1.15046 Alpha virt. eigenvalues -- 1.19447 1.21598 1.33701 1.33739 1.36437 Alpha virt. eigenvalues -- 1.37470 1.38145 1.40896 1.42919 1.43967 Alpha virt. eigenvalues -- 1.44882 1.48458 1.51471 1.63180 1.65931 Alpha virt. eigenvalues -- 1.70902 1.78132 1.99485 2.04423 2.26756 Alpha virt. eigenvalues -- 2.65520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202794 0.397002 0.396632 0.548308 -0.044989 -0.069798 2 H 0.397002 0.468754 -0.021485 -0.052357 -0.002730 0.002537 3 H 0.396632 -0.021485 0.455086 -0.049604 0.002265 -0.002899 4 C 0.548308 -0.052357 -0.049604 5.255828 0.403815 0.268256 5 H -0.044989 -0.002730 0.002265 0.403815 0.465899 -0.042420 6 C -0.069798 0.002537 -0.002899 0.268256 -0.042420 5.429618 7 H 0.000877 -0.000053 0.000042 -0.048606 -0.000362 0.382912 8 H 0.001053 -0.000058 0.000025 -0.050665 -0.000820 0.390264 9 C -0.003162 0.000014 -0.001313 -0.072127 0.002273 0.257385 10 H 0.002149 -0.000044 0.000039 -0.002279 0.000023 -0.042168 11 H -0.000034 0.000000 0.000093 0.003272 -0.000028 -0.041957 12 C -0.001527 0.000007 0.001304 0.003947 -0.000068 -0.072136 13 H 0.000024 0.000000 0.000027 -0.000068 0.000000 0.002274 14 C -0.002591 0.000034 0.001267 -0.001532 0.000024 -0.003164 15 H 0.000034 0.000000 0.000010 0.000007 0.000000 0.000014 16 H 0.001269 0.000010 0.000022 0.001305 0.000027 -0.001318 7 8 9 10 11 12 1 C 0.000877 0.001053 -0.003162 0.002149 -0.000034 -0.001527 2 H -0.000053 -0.000058 0.000014 -0.000044 0.000000 0.000007 3 H 0.000042 0.000025 -0.001313 0.000039 0.000093 0.001304 4 C -0.048606 -0.050665 -0.072127 -0.002279 0.003272 0.003947 5 H -0.000362 -0.000820 0.002273 0.000023 -0.000028 -0.000068 6 C 0.382912 0.390264 0.257385 -0.042168 -0.041957 -0.072136 7 H 0.509664 -0.028482 -0.042172 0.003378 -0.001063 -0.002278 8 H -0.028482 0.506692 -0.041963 -0.001063 -0.003292 0.003273 9 C -0.042172 -0.041963 5.429636 0.382911 0.390267 0.268246 10 H 0.003378 -0.001063 0.382911 0.509670 -0.028481 -0.048614 11 H -0.001063 -0.003292 0.390267 -0.028481 0.506708 -0.050677 12 C -0.002278 0.003273 0.268246 -0.048614 -0.050677 5.255887 13 H 0.000023 -0.000028 -0.042431 -0.000360 -0.000822 0.403810 14 C 0.002150 -0.000034 -0.069817 0.000875 0.001055 0.548293 15 H -0.000044 0.000000 0.002538 -0.000053 -0.000058 -0.052357 16 H 0.000037 0.000093 -0.002900 0.000042 0.000025 -0.049630 13 14 15 16 1 C 0.000024 -0.002591 0.000034 0.001269 2 H 0.000000 0.000034 0.000000 0.000010 3 H 0.000027 0.001267 0.000010 0.000022 4 C -0.000068 -0.001532 0.000007 0.001305 5 H 0.000000 0.000024 0.000000 0.000027 6 C 0.002274 -0.003164 0.000014 -0.001318 7 H 0.000023 0.002150 -0.000044 0.000037 8 H -0.000028 -0.000034 0.000000 0.000093 9 C -0.042431 -0.069817 0.002538 -0.002900 10 H -0.000360 0.000875 -0.000053 0.000042 11 H -0.000822 0.001055 -0.000058 0.000025 12 C 0.403810 0.548293 -0.052357 -0.049630 13 H 0.465900 -0.044969 -0.002728 0.002265 14 C -0.044969 5.202834 0.397004 0.396644 15 H -0.002728 0.397004 0.468719 -0.021467 16 H 0.002265 0.396644 -0.021467 0.455063 Mulliken atomic charges: 1 1 C -0.428039 2 H 0.208369 3 H 0.218490 4 C -0.207501 5 H 0.217091 6 C -0.457399 7 H 0.223975 8 H 0.225004 9 C -0.457383 10 H 0.223975 11 H 0.224991 12 C -0.207480 13 H 0.217084 14 C -0.428072 15 H 0.208381 16 H 0.218514 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001180 4 C 0.009591 6 C -0.008420 9 C -0.008417 12 C 0.009604 14 C -0.001178 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 655.0085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.4560 Z= 0.0003 Tot= 0.4560 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6952 YY= -38.4518 ZZ= -38.4954 XY= 0.0006 XZ= 2.1546 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1478 YY= 0.0957 ZZ= 0.0521 XY= 0.0006 XZ= 2.1546 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0011 YYY= 2.3657 ZZZ= 0.0023 XYY= 0.0017 XXY= -5.0029 XXZ= 0.0021 XZZ= -0.0026 YZZ= -0.5509 YYZ= -0.0002 XYZ= 3.3132 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.7482 YYYY= -243.1959 ZZZZ= -130.5787 XXXY= 0.0060 XXXZ= 19.6685 YYYX= -0.0050 YYYZ= 0.0008 ZZZX= 5.0521 ZZZY= -0.0036 XXYY= -117.4592 XXZZ= -111.0483 YYZZ= -63.4200 XXYZ= -0.0022 YYXZ= -4.3256 ZZXY= 0.0032 N-N= 2.237644947448D+02 E-N=-9.857867636823D+02 KE= 2.312700374484D+02 1|1|UNPC-CH-LAPTOP-20|FOpt|RHF|3-21G|C6H10|EM207|10-Dec-2009|0||# opt hf/3-21g geom=connectivity||Geom op 1 2nd gauch||0,1|C,3.0562793458,-4 .2970342953,-1.6482318384|H,3.7607867695,-5.0855116897,-1.8340840141|H ,2.2718410326,-4.5168237128,-0.9515039653|C,3.1739459534,-3.1258514071 ,-2.2363289276|H,3.995924065,-2.9640086311,-2.9133900642|C,2.248235405 6,-1.9351044548,-2.0954647499|H,2.819457926,-1.0779806133,-1.749696352 |H,1.8960464004,-1.6788679046,-3.0921091333|C,1.0174621983,-2.12781888 19,-1.1912982971|H,0.516498936,-3.0548175333,-1.4563083434|H,0.3106667 147,-1.3309995432,-1.4115859014|C,1.2688949461,-2.1076572626,0.3023266 614|H,0.3761198089,-2.1989100186,0.8980453914|C,2.4278028805,-1.972272 5403,0.9106095637|H,2.4938936504,-1.9502259734,1.9819036248|H,3.353994 5766,-1.8941456779,0.3766462353||Version=IA32W-G09RevA.02|State=1-A|HF =-231.6877161|RMSD=1.410e-009|RMSF=1.227e-005|Dipole=-0.0986401,0.0979 18,-0.1134114|Quadrupole=1.0147492,-1.0109893,-0.0037599,-0.0146591,-0 .8336903,-0.924229|PG=C01 [X(C6H10)]||@ I WANT TO KNOW HOW GOD CREATED THE WORLD. I AM NOT INTERESTED IN THIS OR THAT PHENOMENON, IN THE SPECTRUM OF THIS OR THAT ELEMENT. I WANT TO KNOW HIS THOUGHTS, THE REST ARE DETAILS. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 3 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 13:32:13 2009.