Entering Link 1 = C:\G09W\l1.exe PID= 2424. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 03-Dec-2012 ****************************************** %chk=H:\Desktop\1.PhysComp\Day 5\hexadiene_anti4_321G.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; ---------------------- hexadiene_gauche4_321G ---------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.8653 -0.6134 0. C -2.6116 0.4712 0. H -2.3491 -1.5754 -0.0001 H -3.6831 0.4076 0. H -2.2 1.4616 0.0002 C -0.3527 -0.6815 0.0003 H 0.03118 0.26429 0.37299 H -0.01508 -0.7714 -1.0288 C 0.23958 -1.82962 0.82886 H -0.14461 -2.7755 0.45636 H -0.09772 -1.73955 1.85807 C 1.75207 -1.89801 0.82876 C 2.58362 -1.08964 0.20567 H 2.15608 -2.70807 1.41185 H 3.64604 -1.22746 0.2719 H 2.25396 -0.2625 -0.39222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3166 estimate D2E/DX2 ! ! R2 R(1,3) 1.0768 estimate D2E/DX2 ! ! R3 R(1,6) 1.5141 estimate D2E/DX2 ! ! R4 R(2,4) 1.0734 estimate D2E/DX2 ! ! R5 R(2,5) 1.0725 estimate D2E/DX2 ! ! R6 R(6,7) 1.0866 estimate D2E/DX2 ! ! R7 R(6,8) 1.0868 estimate D2E/DX2 ! ! R8 R(6,9) 1.5348 estimate D2E/DX2 ! ! R9 R(9,10) 1.0868 estimate D2E/DX2 ! ! R10 R(9,11) 1.0868 estimate D2E/DX2 ! ! R11 R(9,12) 1.514 estimate D2E/DX2 ! ! R12 R(12,13) 1.3165 estimate D2E/DX2 ! ! R13 R(12,14) 1.0768 estimate D2E/DX2 ! ! R14 R(13,15) 1.0734 estimate D2E/DX2 ! ! R15 R(13,16) 1.0725 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.7703 estimate D2E/DX2 ! ! A2 A(2,1,6) 127.1092 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.1205 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.1345 estimate D2E/DX2 ! ! A5 A(1,2,5) 122.9013 estimate D2E/DX2 ! ! A6 A(4,2,5) 115.9641 estimate D2E/DX2 ! ! A7 A(1,6,7) 108.2906 estimate D2E/DX2 ! ! A8 A(1,6,8) 108.2929 estimate D2E/DX2 ! ! A9 A(1,6,9) 114.7886 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.6793 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.2461 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.2349 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.2463 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.2372 estimate D2E/DX2 ! ! A15 A(6,9,12) 114.7884 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.6788 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.2899 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.2917 estimate D2E/DX2 ! ! A19 A(9,12,13) 127.1058 estimate D2E/DX2 ! ! A20 A(9,12,14) 114.1275 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.7668 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.1416 estimate D2E/DX2 ! ! A23 A(12,13,16) 122.9049 estimate D2E/DX2 ! ! A24 A(15,13,16) 115.9535 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0061 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 179.9933 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -179.9858 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 0.0015 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 21.1627 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -94.1556 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 143.51 estimate D2E/DX2 ! ! D8 D(3,1,6,7) -158.8295 estimate D2E/DX2 ! ! D9 D(3,1,6,8) 85.8523 estimate D2E/DX2 ! ! D10 D(3,1,6,9) -36.4822 estimate D2E/DX2 ! ! D11 D(1,6,9,10) 58.1506 estimate D2E/DX2 ! ! D12 D(1,6,9,11) -58.1968 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 179.9792 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 179.9801 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 63.6326 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -58.1914 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -63.6733 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 179.9793 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 58.1553 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 0.0916 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -179.9084 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 122.4385 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -57.5615 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -122.2449 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 57.7551 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 179.9906 estimate D2E/DX2 ! ! D27 D(9,12,13,16) 0.014 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0094 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9861 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.865300 -0.613400 0.000000 2 6 0 -2.611600 0.471200 0.000000 3 1 0 -2.349100 -1.575400 -0.000100 4 1 0 -3.683100 0.407600 0.000000 5 1 0 -2.200000 1.461600 0.000200 6 6 0 -0.352700 -0.681500 0.000300 7 1 0 0.031180 0.264295 0.372988 8 1 0 -0.015083 -0.771395 -1.028797 9 6 0 0.239580 -1.829625 0.828861 10 1 0 -0.144612 -2.775496 0.456365 11 1 0 -0.097724 -1.739555 1.858068 12 6 0 1.752067 -1.898013 0.828757 13 6 0 2.583616 -1.089644 0.205669 14 1 0 2.156075 -2.708067 1.411854 15 1 0 3.646044 -1.227457 0.271899 16 1 0 2.253963 -0.262502 -0.392222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316556 0.000000 3 H 1.076804 2.063366 0.000000 4 H 2.084907 1.073386 2.389947 0.000000 5 H 2.101820 1.072524 3.040658 1.819478 0.000000 6 C 1.514132 2.536010 2.187389 3.503955 2.829381 7 H 2.122759 2.676979 3.031403 3.735710 2.559429 8 H 2.122896 3.056855 2.674374 3.987831 3.289219 9 C 2.568411 3.756332 2.730031 4.591253 4.179760 10 H 2.800660 4.103088 2.551148 4.781345 4.731352 11 H 2.800886 3.828763 2.923769 4.573577 4.256598 12 C 3.927138 5.034044 4.196505 5.961857 5.252841 13 C 4.479058 5.428517 4.960845 6.446376 5.425315 14 H 4.748939 5.901847 4.855219 6.767324 6.193083 15 H 5.552108 6.489797 6.011389 7.514232 6.440580 16 H 4.152746 4.936179 4.802671 5.987620 4.792109 6 7 8 9 10 6 C 0.000000 7 H 1.086641 0.000000 8 H 1.086787 1.743500 0.000000 9 C 1.534764 2.153079 2.153044 0.000000 10 H 2.153164 3.046011 2.497780 1.086752 0.000000 11 H 2.153089 2.497497 3.046005 1.086808 1.743601 12 C 2.568324 2.800849 2.800463 1.514033 2.122745 13 C 2.971651 2.894145 2.894551 2.535832 3.216858 14 H 3.520428 3.798599 3.797552 2.187349 2.492122 15 H 4.044970 3.911877 3.911988 3.503828 4.098723 16 H 2.669143 2.409113 2.410969 2.829250 3.576088 11 12 13 14 15 11 H 0.000000 12 C 2.122809 0.000000 13 C 3.215959 1.316500 0.000000 14 H 2.493338 1.076760 2.063242 0.000000 15 H 4.098045 2.084918 1.073374 2.389918 0.000000 16 H 3.574342 2.101805 1.072524 3.040569 1.819363 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 -1.845940 0.249451 0.222480 2 6 0 -2.908542 -0.394250 -0.213236 3 1 0 -1.974313 1.224435 0.661151 4 1 0 -3.888595 0.036835 -0.136955 5 1 0 -2.857198 -1.367476 -0.661011 6 6 0 -0.409254 -0.226954 0.182894 7 1 0 -0.326084 -0.996648 -0.579630 8 1 0 -0.181471 -0.703117 1.132889 9 6 0 0.625804 0.872210 -0.092773 10 1 0 0.542390 1.642158 0.669626 11 1 0 0.398267 1.348162 -1.042957 12 6 0 2.062436 0.395916 -0.131864 13 6 0 2.496067 -0.835015 0.041186 14 1 0 2.779579 1.175692 -0.324388 15 1 0 3.543034 -1.066665 -0.007087 16 1 0 1.840970 -1.661518 0.236245 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6212441 1.5182077 1.3878408 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.3764328989 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.688655993 A.U. after 12 cycles Convg = 0.3234D-08 -V/T = 2.0018 ********************************************************************** 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 -- -11.17532 -11.17366 -11.17126 -11.16715 -11.15716 Alpha occ. eigenvalues -- -11.15707 -1.09976 -1.05208 -0.97665 -0.87867 Alpha occ. eigenvalues -- -0.76255 -0.74274 -0.65189 -0.63936 -0.61145 Alpha occ. eigenvalues -- -0.59563 -0.56410 -0.51109 -0.50763 -0.47498 Alpha occ. eigenvalues -- -0.46548 -0.36430 -0.36034 Alpha virt. eigenvalues -- 0.18677 0.19559 0.27789 0.29662 0.30184 Alpha virt. eigenvalues -- 0.31843 0.32704 0.34388 0.36417 0.37854 Alpha virt. eigenvalues -- 0.39034 0.40314 0.43757 0.50680 0.52466 Alpha virt. eigenvalues -- 0.59925 0.61710 0.87398 0.89236 0.93089 Alpha virt. eigenvalues -- 0.96176 0.98993 0.99437 1.03442 1.06767 Alpha virt. eigenvalues -- 1.07595 1.09712 1.12141 1.12625 1.13985 Alpha virt. eigenvalues -- 1.18946 1.21813 1.28838 1.33275 1.33873 Alpha virt. eigenvalues -- 1.35894 1.39312 1.40107 1.42086 1.43624 Alpha virt. eigenvalues -- 1.45529 1.50325 1.58975 1.62423 1.67266 Alpha virt. eigenvalues -- 1.72805 1.75873 2.00591 2.04620 2.20053 Alpha virt. eigenvalues -- 2.64820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.245155 0.554960 0.398394 -0.052248 -0.053163 0.271077 2 C 0.554960 5.191030 -0.043370 0.397134 0.398457 -0.072123 3 H 0.398394 -0.043370 0.468196 -0.002518 0.002384 -0.043992 4 H -0.052248 0.397134 -0.002518 0.466682 -0.022116 0.002507 5 H -0.053163 0.398457 0.002384 -0.022116 0.468237 -0.001272 6 C 0.271077 -0.072123 -0.043992 0.002507 -0.001272 5.447084 7 H -0.051056 0.001046 0.002485 0.000037 0.001856 0.389183 8 H -0.049773 -0.001169 0.000871 -0.000065 0.000165 0.384235 9 C -0.067584 0.001766 -0.001448 -0.000058 0.000004 0.247063 10 H -0.000513 0.000075 0.002163 0.000001 0.000002 -0.045574 11 H 0.000232 0.000154 0.000377 -0.000003 0.000009 -0.043700 12 C 0.003278 -0.000038 -0.000003 0.000000 0.000000 -0.067929 13 C 0.000015 0.000001 -0.000002 0.000000 0.000000 -0.005441 14 H -0.000029 0.000000 0.000000 0.000000 0.000000 0.002308 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000051 16 H 0.000032 0.000001 0.000000 0.000000 0.000000 0.000946 7 8 9 10 11 12 1 C -0.051056 -0.049773 -0.067584 -0.000513 0.000232 0.003278 2 C 0.001046 -0.001169 0.001766 0.000075 0.000154 -0.000038 3 H 0.002485 0.000871 -0.001448 0.002163 0.000377 -0.000003 4 H 0.000037 -0.000065 -0.000058 0.000001 -0.000003 0.000000 5 H 0.001856 0.000165 0.000004 0.000002 0.000009 0.000000 6 C 0.389183 0.384235 0.247063 -0.045574 -0.043700 -0.067929 7 H 0.499710 -0.025310 -0.043650 0.003258 -0.002202 -0.000292 8 H -0.025310 0.505008 -0.048402 -0.002372 0.003366 0.000089 9 C -0.043650 -0.048402 5.435908 0.384350 0.382496 0.276051 10 H 0.003258 -0.002372 0.384350 0.515344 -0.028141 -0.048898 11 H -0.002202 0.003366 0.382496 -0.028141 0.505636 -0.047744 12 C -0.000292 0.000089 0.276051 -0.048898 -0.047744 5.236946 13 C 0.000857 0.000888 -0.070150 0.001029 0.000930 0.546761 14 H -0.000002 -0.000006 -0.042062 -0.000768 -0.000700 0.404314 15 H -0.000014 -0.000017 0.002533 -0.000051 -0.000051 -0.051257 16 H 0.000448 0.000525 -0.002861 0.000051 0.000058 -0.050858 13 14 15 16 1 C 0.000015 -0.000029 0.000000 0.000032 2 C 0.000001 0.000000 0.000000 0.000001 3 H -0.000002 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.005441 0.002308 0.000051 0.000946 7 H 0.000857 -0.000002 -0.000014 0.000448 8 H 0.000888 -0.000006 -0.000017 0.000525 9 C -0.070150 -0.042062 0.002533 -0.002861 10 H 0.001029 -0.000768 -0.000051 0.000051 11 H 0.000930 -0.000700 -0.000051 0.000058 12 C 0.546761 0.404314 -0.051257 -0.050858 13 C 5.207755 -0.044432 0.397276 0.398808 14 H -0.044432 0.460953 -0.002733 0.002223 15 H 0.397276 -0.002733 0.464620 -0.022140 16 H 0.398808 0.002223 -0.022140 0.463175 Mulliken atomic charges: 1 1 C -0.198778 2 C -0.427923 3 H 0.216461 4 H 0.210648 5 H 0.205437 6 C -0.464423 7 H 0.223645 8 H 0.231966 9 C -0.453956 10 H 0.220045 11 H 0.229285 12 C -0.200421 13 C -0.434294 14 H 0.220934 15 H 0.211782 16 H 0.209591 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017683 2 C -0.011838 6 C -0.008811 9 C -0.004626 12 C 0.020512 13 C -0.012921 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 872.4234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1233 Y= 0.2762 Z= 0.0243 Tot= 0.3034 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.1412 YY= -36.8778 ZZ= -41.6810 XY= 0.2375 XZ= 0.0032 YZ= 0.6207 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7588 YY= 2.0222 ZZ= -2.7810 XY= 0.2375 XZ= 0.0032 YZ= 0.6207 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3390 YYY= -0.5947 ZZZ= 0.3523 XYY= 1.5129 XXY= 0.7996 XXZ= -2.9320 XZZ= -0.8803 YZZ= 0.9448 YYZ= 0.0285 XYZ= -4.1746 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -915.6444 YYYY= -156.4317 ZZZZ= -66.0546 XXXY= -6.1830 XXXZ= 1.7426 YYYX= 0.9916 YYYZ= 2.3713 ZZZX= 0.0142 ZZZY= -0.1402 XXYY= -181.4887 XXZZ= -196.6931 YYZZ= -36.3396 XXYZ= 5.0036 YYXZ= 1.5332 ZZXY= 1.9740 N-N= 2.143764328989D+02 E-N=-9.668814230525D+02 KE= 2.312718575919D+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 -0.000897315 -0.010559713 0.004780219 2 6 0.002077580 -0.000965982 0.000575472 3 1 -0.002033005 -0.000387471 -0.001133026 4 1 0.000019741 -0.000039783 -0.000946823 5 1 0.002002466 0.000963196 0.000810437 6 6 0.001508229 0.016196963 -0.004788656 7 1 0.001200161 -0.000997509 -0.000664494 8 1 0.000718715 -0.002179899 -0.000039600 9 6 -0.003034521 -0.000806995 0.001413603 10 1 -0.000485432 -0.000859332 0.000123664 11 1 -0.000685651 -0.000171326 0.000123173 12 6 0.000069649 -0.000288357 -0.000270794 13 6 -0.000296048 0.000207336 -0.000129012 14 1 -0.000136146 0.000013126 0.000060330 15 1 -0.000007470 -0.000075563 0.000050524 16 1 -0.000020954 -0.000048693 0.000034983 ------------------------------------------------------------------- Cartesian Forces: Max 0.016196963 RMS 0.003103102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011851847 RMS 0.002284691 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00306 0.00579 0.00580 0.01675 0.01676 Eigenvalues --- 0.03193 0.03193 0.03193 0.03193 0.03840 Eigenvalues --- 0.03841 0.05319 0.05319 0.09706 0.09707 Eigenvalues --- 0.13056 0.13056 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21989 0.21989 Eigenvalues --- 0.22000 0.22000 0.28988 0.30939 0.30949 Eigenvalues --- 0.35184 0.35187 0.35191 0.35204 0.36383 Eigenvalues --- 0.36389 0.36805 0.36807 0.36913 0.36913 Eigenvalues --- 0.62797 0.62812 RFO step: Lambda=-2.28214125D-03 EMin= 3.06089212D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05745015 RMS(Int)= 0.00146966 Iteration 2 RMS(Cart)= 0.00249239 RMS(Int)= 0.00016610 Iteration 3 RMS(Cart)= 0.00000343 RMS(Int)= 0.00016608 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016608 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48793 -0.00236 0.00000 -0.00374 -0.00374 2.48419 R2 2.03486 0.00126 0.00000 0.00344 0.00344 2.03830 R3 2.86130 -0.00166 0.00000 -0.00534 -0.00534 2.85596 R4 2.02841 -0.00002 0.00000 -0.00005 -0.00005 2.02836 R5 2.02678 0.00166 0.00000 0.00446 0.00446 2.03124 R6 2.05345 -0.00067 0.00000 -0.00190 -0.00190 2.05156 R7 2.05373 0.00044 0.00000 0.00125 0.00125 2.05498 R8 2.90028 0.00050 0.00000 0.00172 0.00172 2.90201 R9 2.05366 0.00088 0.00000 0.00248 0.00248 2.05614 R10 2.05377 0.00032 0.00000 0.00089 0.00089 2.05466 R11 2.86111 -0.00038 0.00000 -0.00122 -0.00122 2.85988 R12 2.48782 -0.00013 0.00000 -0.00021 -0.00021 2.48761 R13 2.03478 -0.00003 0.00000 -0.00008 -0.00008 2.03470 R14 2.02838 0.00001 0.00000 0.00001 0.00001 2.02840 R15 2.02678 -0.00005 0.00000 -0.00014 -0.00014 2.02664 A1 2.07293 0.00264 0.00000 0.00909 0.00899 2.08193 A2 2.21847 -0.00862 0.00000 -0.03878 -0.03888 2.17959 A3 1.99178 0.00598 0.00000 0.02969 0.02958 2.02136 A4 2.11420 0.00094 0.00000 0.00582 0.00582 2.12001 A5 2.14503 -0.00197 0.00000 -0.01215 -0.01215 2.13288 A6 2.02396 0.00103 0.00000 0.00633 0.00633 2.03028 A7 1.89003 0.00505 0.00000 0.03125 0.03114 1.92117 A8 1.89007 0.00415 0.00000 0.01341 0.01254 1.90261 A9 2.00344 -0.01185 0.00000 -0.05811 -0.05826 1.94518 A10 1.86191 -0.00113 0.00000 0.01280 0.01244 1.87435 A11 1.90670 0.00237 0.00000 0.00873 0.00916 1.91587 A12 1.90651 0.00209 0.00000 -0.00308 -0.00335 1.90316 A13 1.90671 0.00023 0.00000 0.00091 0.00091 1.90762 A14 1.90655 -0.00026 0.00000 -0.00183 -0.00184 1.90471 A15 2.00344 -0.00015 0.00000 0.00029 0.00029 2.00372 A16 1.86190 -0.00028 0.00000 -0.00459 -0.00459 1.85730 A17 1.89001 -0.00005 0.00000 -0.00018 -0.00017 1.88984 A18 1.89005 0.00050 0.00000 0.00503 0.00503 1.89508 A19 2.21841 -0.00035 0.00000 -0.00158 -0.00158 2.21684 A20 1.99190 0.00004 0.00000 -0.00007 -0.00007 1.99183 A21 2.07287 0.00031 0.00000 0.00165 0.00165 2.07452 A22 2.11432 -0.00010 0.00000 -0.00060 -0.00060 2.11372 A23 2.14510 0.00001 0.00000 0.00006 0.00006 2.14516 A24 2.02377 0.00009 0.00000 0.00054 0.00054 2.02431 D1 0.00011 -0.00056 0.00000 -0.01007 -0.01014 -0.01003 D2 3.14148 -0.00042 0.00000 -0.00619 -0.00626 3.13521 D3 -3.14134 -0.00109 0.00000 -0.03798 -0.03791 3.10393 D4 0.00003 -0.00095 0.00000 -0.03411 -0.03403 -0.03401 D5 0.36936 0.00103 0.00000 -0.06957 -0.06915 0.30021 D6 -1.64332 -0.00244 0.00000 -0.10794 -0.10810 -1.75142 D7 2.50472 -0.00018 0.00000 -0.07436 -0.07448 2.43024 D8 -2.77210 0.00052 0.00000 -0.09638 -0.09606 -2.86815 D9 1.49840 -0.00295 0.00000 -0.13475 -0.13500 1.36340 D10 -0.63673 -0.00069 0.00000 -0.10117 -0.10139 -0.73812 D11 1.01492 -0.00063 0.00000 -0.02183 -0.02169 0.99323 D12 -1.01573 -0.00028 0.00000 -0.01580 -0.01566 -1.03139 D13 3.14123 -0.00062 0.00000 -0.02117 -0.02103 3.12020 D14 3.14124 -0.00051 0.00000 -0.01499 -0.01492 3.12632 D15 1.11060 -0.00016 0.00000 -0.00896 -0.00890 1.10170 D16 -1.01563 -0.00051 0.00000 -0.01433 -0.01426 -1.02989 D17 -1.11131 0.00064 0.00000 0.00354 0.00334 -1.10797 D18 3.14123 0.00099 0.00000 0.00957 0.00936 -3.13259 D19 1.01500 0.00065 0.00000 0.00421 0.00400 1.01900 D20 0.00160 -0.00008 0.00000 -0.00118 -0.00118 0.00042 D21 -3.13999 -0.00010 0.00000 -0.00221 -0.00221 3.14098 D22 2.13696 0.00008 0.00000 0.00006 0.00006 2.13702 D23 -1.00464 0.00006 0.00000 -0.00097 -0.00097 -1.00561 D24 -2.13358 -0.00001 0.00000 -0.00280 -0.00280 -2.13638 D25 1.00802 -0.00003 0.00000 -0.00383 -0.00384 1.00418 D26 3.14143 -0.00001 0.00000 -0.00043 -0.00043 3.14100 D27 0.00024 -0.00001 0.00000 -0.00057 -0.00057 -0.00033 D28 -0.00016 0.00001 0.00000 0.00065 0.00065 0.00048 D29 -3.14135 0.00001 0.00000 0.00051 0.00051 -3.14084 Item Value Threshold Converged? Maximum Force 0.011852 0.000450 NO RMS Force 0.002285 0.000300 NO Maximum Displacement 0.249124 0.001800 NO RMS Displacement 0.058164 0.001200 NO Predicted change in Energy=-1.222512D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.853308 -0.644915 -0.020278 2 6 0 -2.599600 0.435045 0.049324 3 1 0 -2.328160 -1.610395 -0.096406 4 1 0 -3.671136 0.378317 0.022934 5 1 0 -2.176247 1.419582 0.132031 6 6 0 -0.342104 -0.651610 -0.036711 7 1 0 0.038619 0.302029 0.315753 8 1 0 0.000455 -0.779911 -1.060787 9 6 0 0.223890 -1.788196 0.827073 10 1 0 -0.174498 -2.738332 0.477203 11 1 0 -0.125222 -1.666452 1.849558 12 6 0 1.734228 -1.883116 0.841293 13 6 0 2.583186 -1.106010 0.202346 14 1 0 2.119163 -2.683089 1.450550 15 1 0 3.642632 -1.259551 0.280754 16 1 0 2.271406 -0.290754 -0.420794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314576 0.000000 3 H 1.078625 2.068512 0.000000 4 H 2.086473 1.073361 2.402665 0.000000 5 H 2.095145 1.074886 3.042370 1.825055 0.000000 6 C 1.511308 2.506892 2.206184 3.485220 2.771712 7 H 2.142197 2.654972 3.070648 3.722075 2.487632 8 H 2.130099 3.077134 2.653710 3.999566 3.316417 9 C 2.517906 3.676927 2.719814 4.528979 4.066151 10 H 2.729155 4.016781 2.497905 4.705990 4.627569 11 H 2.743376 3.712099 2.939873 4.482314 4.084142 12 C 3.891769 4.978268 4.178116 5.916228 5.167464 13 C 4.465944 5.409209 4.946208 6.430549 5.388485 14 H 4.700853 5.826913 4.829329 6.703570 6.084484 15 H 5.538390 6.472301 5.992971 7.499353 6.407748 16 H 4.159220 4.947171 4.796112 5.996529 4.797133 6 7 8 9 10 6 C 0.000000 7 H 1.085637 0.000000 8 H 1.087446 1.751261 0.000000 9 C 1.535676 2.159818 2.151877 0.000000 10 H 2.155600 3.052094 2.496284 1.088063 0.000000 11 H 2.152895 2.500864 3.044972 1.087279 1.742043 12 C 2.568785 2.815340 2.800168 1.513384 2.123015 13 C 2.970009 2.910371 2.893501 2.534154 3.216340 14 H 3.520893 3.811476 3.797080 2.186690 2.492255 15 H 4.043328 3.927935 3.910913 3.502246 4.098276 16 H 2.666116 2.424713 2.409582 2.826982 3.574841 11 12 13 14 15 11 H 0.000000 12 C 2.126287 0.000000 13 C 3.219142 1.316388 0.000000 14 H 2.496001 1.076719 2.064099 0.000000 15 H 4.101639 2.084477 1.073382 2.390782 0.000000 16 H 3.576433 2.101676 1.072452 3.041114 1.819615 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 -1.828588 0.244366 0.257250 2 6 0 -2.876349 -0.371299 -0.244010 3 1 0 -1.964399 1.181361 0.773997 4 1 0 -3.865444 0.033088 -0.142682 5 1 0 -2.794381 -1.303686 -0.772513 6 6 0 -0.411023 -0.276552 0.200621 7 1 0 -0.329106 -1.052714 -0.554012 8 1 0 -0.160482 -0.726609 1.158336 9 6 0 0.589251 0.848940 -0.101078 10 1 0 0.489901 1.629361 0.650556 11 1 0 0.334549 1.306043 -1.054157 12 6 0 2.038432 0.415166 -0.146296 13 6 0 2.508228 -0.799948 0.042563 14 1 0 2.730007 1.212502 -0.359140 15 1 0 3.560955 -1.002223 -0.012212 16 1 0 1.878693 -1.641155 0.257527 --------------------------------------------------------------------- Rotational constants (GHZ): 11.7319627 1.5355132 1.4109789 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0393490595 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689908584 A.U. after 11 cycles Convg = 0.4449D-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 0.000168079 -0.000821512 -0.001600460 2 6 -0.001799455 0.001388137 0.001083065 3 1 0.001084340 0.000817028 -0.000886244 4 1 -0.000156264 0.000454477 0.000654447 5 1 0.000172732 -0.000370021 -0.000186946 6 6 -0.000712835 0.001389402 -0.001004253 7 1 -0.001159509 -0.000706162 -0.000451987 8 1 -0.000255263 -0.000910183 0.000458586 9 6 0.002636908 -0.000772355 0.001461679 10 1 -0.000126972 0.000320371 -0.000189119 11 1 -0.000085127 0.000189591 -0.000170911 12 6 -0.000033069 -0.001058537 0.000915526 13 6 -0.000056303 -0.000017531 0.000013561 14 1 0.000366332 0.000002812 -0.000000420 15 1 0.000025202 0.000024524 -0.000061534 16 1 -0.000068797 0.000069958 -0.000034988 ------------------------------------------------------------------- Cartesian Forces: Max 0.002636908 RMS 0.000812885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002986036 RMS 0.000719086 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.25D-03 DEPred=-1.22D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 2.68D-01 DXNew= 5.0454D-01 8.0443D-01 Trust test= 1.02D+00 RLast= 2.68D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00307 0.00440 0.00580 0.01678 0.01712 Eigenvalues --- 0.03188 0.03193 0.03193 0.03288 0.03829 Eigenvalues --- 0.04253 0.05291 0.05386 0.09244 0.09708 Eigenvalues --- 0.12704 0.13068 0.15733 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16152 0.21053 0.21980 Eigenvalues --- 0.21998 0.25292 0.30280 0.30946 0.31539 Eigenvalues --- 0.35162 0.35185 0.35189 0.35370 0.36388 Eigenvalues --- 0.36682 0.36807 0.36807 0.36912 0.37235 Eigenvalues --- 0.62811 0.63802 RFO step: Lambda=-7.03446013D-04 EMin= 3.06582760D-03 Quartic linear search produced a step of 0.08717. Iteration 1 RMS(Cart)= 0.06917202 RMS(Int)= 0.00217082 Iteration 2 RMS(Cart)= 0.00329787 RMS(Int)= 0.00002283 Iteration 3 RMS(Cart)= 0.00000453 RMS(Int)= 0.00002244 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48419 0.00230 -0.00033 0.00327 0.00294 2.48713 R2 2.03830 -0.00115 0.00030 -0.00277 -0.00247 2.03584 R3 2.85596 0.00053 -0.00047 0.00092 0.00045 2.85641 R4 2.02836 0.00012 0.00000 0.00033 0.00032 2.02868 R5 2.03124 -0.00029 0.00039 -0.00008 0.00031 2.03155 R6 2.05156 -0.00117 -0.00017 -0.00385 -0.00402 2.04754 R7 2.05498 -0.00040 0.00011 -0.00101 -0.00090 2.05407 R8 2.90201 0.00299 0.00015 0.01121 0.01136 2.91337 R9 2.05614 -0.00017 0.00022 -0.00011 0.00011 2.05625 R10 2.05466 -0.00011 0.00008 -0.00019 -0.00011 2.05455 R11 2.85988 0.00030 -0.00011 0.00083 0.00072 2.86061 R12 2.48761 0.00002 -0.00002 0.00000 -0.00002 2.48759 R13 2.03470 0.00013 -0.00001 0.00036 0.00036 2.03506 R14 2.02840 0.00002 0.00000 0.00005 0.00005 2.02845 R15 2.02664 0.00009 -0.00001 0.00025 0.00023 2.02687 A1 2.08193 0.00050 0.00078 0.00535 0.00606 2.08799 A2 2.17959 0.00034 -0.00339 -0.00468 -0.00814 2.17145 A3 2.02136 -0.00083 0.00258 -0.00015 0.00236 2.02373 A4 2.12001 0.00090 0.00051 0.00692 0.00741 2.12742 A5 2.13288 -0.00076 -0.00106 -0.00703 -0.00811 2.12477 A6 2.03028 -0.00014 0.00055 0.00015 0.00068 2.03096 A7 1.92117 -0.00101 0.00271 -0.00525 -0.00257 1.91859 A8 1.90261 -0.00033 0.00109 0.00320 0.00422 1.90682 A9 1.94518 0.00158 -0.00508 -0.00272 -0.00783 1.93736 A10 1.87435 0.00053 0.00108 0.00667 0.00773 1.88207 A11 1.91587 -0.00039 0.00080 -0.00216 -0.00135 1.91452 A12 1.90316 -0.00040 -0.00029 0.00070 0.00039 1.90355 A13 1.90762 -0.00079 0.00008 -0.00485 -0.00479 1.90283 A14 1.90471 -0.00068 -0.00016 -0.00430 -0.00448 1.90024 A15 2.00372 0.00188 0.00002 0.00966 0.00968 2.01341 A16 1.85730 0.00035 -0.00040 -0.00099 -0.00141 1.85589 A17 1.88984 -0.00038 -0.00002 -0.00025 -0.00026 1.88958 A18 1.89508 -0.00047 0.00044 0.00006 0.00051 1.89558 A19 2.21684 -0.00062 -0.00014 -0.00324 -0.00338 2.21346 A20 1.99183 0.00066 -0.00001 0.00379 0.00378 1.99561 A21 2.07452 -0.00004 0.00014 -0.00054 -0.00040 2.07412 A22 2.11372 0.00011 -0.00005 0.00064 0.00059 2.11431 A23 2.14516 -0.00010 0.00001 -0.00065 -0.00065 2.14451 A24 2.02431 -0.00001 0.00005 0.00001 0.00006 2.02437 D1 -0.01003 0.00031 -0.00088 0.00185 0.00095 -0.00909 D2 3.13521 -0.00008 -0.00055 -0.01051 -0.01108 3.12413 D3 3.10393 0.00076 -0.00330 0.02562 0.02233 3.12626 D4 -0.03401 0.00036 -0.00297 0.01325 0.01031 -0.02370 D5 0.30021 -0.00095 -0.00603 -0.13544 -0.14142 0.15878 D6 -1.75142 -0.00081 -0.00942 -0.14238 -0.15181 -1.90323 D7 2.43024 -0.00108 -0.00649 -0.14365 -0.15013 2.28012 D8 -2.86815 -0.00051 -0.00837 -0.11233 -0.12069 -2.98884 D9 1.36340 -0.00036 -0.01177 -0.11927 -0.13108 1.23233 D10 -0.73812 -0.00063 -0.00884 -0.12054 -0.12939 -0.86751 D11 0.99323 0.00007 -0.00189 0.00182 -0.00005 0.99318 D12 -1.03139 0.00047 -0.00137 0.00811 0.00674 -1.02465 D13 3.12020 0.00028 -0.00183 0.00455 0.00273 3.12293 D14 3.12632 -0.00042 -0.00130 -0.00815 -0.00943 3.11690 D15 1.10170 -0.00002 -0.00078 -0.00186 -0.00263 1.09907 D16 -1.02989 -0.00021 -0.00124 -0.00541 -0.00665 -1.03654 D17 -1.10797 -0.00025 0.00029 -0.00091 -0.00063 -1.10860 D18 -3.13259 0.00016 0.00082 0.00538 0.00616 -3.12643 D19 1.01900 -0.00003 0.00035 0.00182 0.00215 1.02115 D20 0.00042 0.00002 -0.00010 -0.00112 -0.00122 -0.00080 D21 3.14098 0.00003 -0.00019 -0.00046 -0.00065 3.14034 D22 2.13702 -0.00001 0.00001 -0.00099 -0.00098 2.13604 D23 -1.00561 0.00001 -0.00008 -0.00033 -0.00040 -1.00601 D24 -2.13638 -0.00004 -0.00024 -0.00226 -0.00251 -2.13889 D25 1.00418 -0.00003 -0.00033 -0.00160 -0.00194 1.00224 D26 3.14100 0.00004 -0.00004 0.00129 0.00125 -3.14094 D27 -0.00033 0.00002 -0.00005 0.00071 0.00066 0.00033 D28 0.00048 0.00002 0.00006 0.00059 0.00065 0.00113 D29 -3.14084 0.00000 0.00004 0.00002 0.00006 -3.14078 Item Value Threshold Converged? Maximum Force 0.002986 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.294620 0.001800 NO RMS Displacement 0.069577 0.001200 NO Predicted change in Energy=-4.059188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.853024 -0.654743 -0.078793 2 6 0 -2.595288 0.416050 0.107361 3 1 0 -2.325892 -1.609040 -0.241055 4 1 0 -3.667837 0.371875 0.094816 5 1 0 -2.159321 1.382001 0.287937 6 6 0 -0.341530 -0.654815 -0.091554 7 1 0 0.030539 0.310407 0.230792 8 1 0 0.008318 -0.824392 -1.106614 9 6 0 0.218729 -1.760240 0.825476 10 1 0 -0.181266 -2.721062 0.507935 11 1 0 -0.145514 -1.596511 1.836696 12 6 0 1.728297 -1.865056 0.866836 13 6 0 2.589318 -1.118661 0.207753 14 1 0 2.101772 -2.641349 1.513066 15 1 0 3.646989 -1.273778 0.305107 16 1 0 2.289013 -0.328046 -0.451918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316134 0.000000 3 H 1.077318 2.072428 0.000000 4 H 2.092278 1.073532 2.416122 0.000000 5 H 2.092041 1.075051 3.042023 1.825725 0.000000 6 C 1.511548 2.503147 2.206940 3.486136 2.756265 7 H 2.138964 2.630848 3.075659 3.701385 2.438660 8 H 2.133024 3.129089 2.610249 4.048284 3.392875 9 C 2.516344 3.629135 2.763231 4.492791 3.977154 10 H 2.721892 3.978622 2.529229 4.679006 4.560288 11 H 2.733426 3.611425 3.011852 4.394934 3.914793 12 C 3.896785 4.947083 4.210631 5.892210 5.098243 13 C 4.475682 5.407915 4.959958 6.433229 5.367430 14 H 4.703300 5.778068 4.873070 6.661782 5.987086 15 H 5.548038 6.469980 6.007162 7.500605 6.384880 16 H 4.171622 4.972210 4.794033 6.022696 4.822792 6 7 8 9 10 6 C 0.000000 7 H 1.083511 0.000000 8 H 1.086967 1.754115 0.000000 9 C 1.541687 2.162555 2.157095 0.000000 10 H 2.157416 3.051471 2.498013 1.088120 0.000000 11 H 2.154846 2.499251 3.046787 1.087220 1.741120 12 C 2.582127 2.831885 2.817058 1.513768 2.123202 13 C 2.982382 2.930890 2.911308 2.532370 3.214643 14 H 3.534240 3.827153 3.814002 2.189746 2.495778 15 H 4.055705 3.948908 3.928719 3.501485 4.097720 16 H 2.675145 2.444263 2.424161 2.822940 3.570731 11 12 13 14 15 11 H 0.000000 12 C 2.126949 0.000000 13 C 3.218866 1.316378 0.000000 14 H 2.499344 1.076907 2.064007 0.000000 15 H 4.102804 2.084833 1.073410 2.391048 0.000000 16 H 3.574028 2.101407 1.072576 3.040985 1.819778 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 -1.833000 0.213856 0.311523 2 6 0 -2.856861 -0.343517 -0.299419 3 1 0 -1.986283 1.095126 0.911925 4 1 0 -3.851974 0.049724 -0.212342 5 1 0 -2.740033 -1.213932 -0.919472 6 6 0 -0.413785 -0.301951 0.244083 7 1 0 -0.341297 -1.087586 -0.498561 8 1 0 -0.140923 -0.727323 1.206425 9 6 0 0.570677 0.832805 -0.102270 10 1 0 0.471042 1.626330 0.635562 11 1 0 0.285758 1.266200 -1.057800 12 6 0 2.027892 0.428620 -0.170475 13 6 0 2.523591 -0.773550 0.034273 14 1 0 2.700712 1.233242 -0.414658 15 1 0 3.578483 -0.958647 -0.037497 16 1 0 1.913438 -1.620712 0.280136 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6833402 1.5335265 1.4217390 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0057312104 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690481138 A.U. after 11 cycles Convg = 0.3494D-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 0.000134548 0.001966892 -0.000532576 2 6 -0.000387562 -0.000141784 0.001543604 3 1 0.000659726 0.000269849 -0.001142394 4 1 0.000131033 -0.000019742 0.000194694 5 1 -0.000363622 -0.000142943 -0.000663422 6 6 -0.000296062 -0.002000589 0.000248411 7 1 -0.000305745 0.000409063 -0.000397287 8 1 -0.000016037 -0.000451587 0.000389985 9 6 0.000972019 -0.000655157 0.000931261 10 1 -0.000024595 0.000199679 -0.000067594 11 1 -0.000035098 0.000246150 -0.000244523 12 6 -0.000323621 0.000191618 -0.000162656 13 6 0.000095030 -0.000025065 -0.000023957 14 1 -0.000154531 0.000042402 -0.000019984 15 1 0.000033314 0.000072248 -0.000030123 16 1 -0.000118796 0.000038967 -0.000023438 ------------------------------------------------------------------- Cartesian Forces: Max 0.002000589 RMS 0.000590674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001659649 RMS 0.000435416 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.73D-04 DEPred=-4.06D-04 R= 1.41D+00 SS= 1.41D+00 RLast= 3.40D-01 DXNew= 8.4853D-01 1.0207D+00 Trust test= 1.41D+00 RLast= 3.40D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00164 0.00307 0.00580 0.01675 0.01735 Eigenvalues --- 0.03193 0.03193 0.03257 0.03314 0.03779 Eigenvalues --- 0.04305 0.05358 0.05535 0.09192 0.09758 Eigenvalues --- 0.12632 0.13126 0.15946 0.16000 0.16000 Eigenvalues --- 0.16000 0.16103 0.16347 0.21925 0.21984 Eigenvalues --- 0.23995 0.29149 0.29882 0.31080 0.31835 Eigenvalues --- 0.35181 0.35185 0.35272 0.35703 0.36406 Eigenvalues --- 0.36674 0.36807 0.36895 0.36912 0.37172 Eigenvalues --- 0.62815 0.63950 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-6.30188854D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.31039 -1.31039 Iteration 1 RMS(Cart)= 0.09420623 RMS(Int)= 0.03602926 Iteration 2 RMS(Cart)= 0.05889666 RMS(Int)= 0.00161516 Iteration 3 RMS(Cart)= 0.00229201 RMS(Int)= 0.00003780 Iteration 4 RMS(Cart)= 0.00000234 RMS(Int)= 0.00003774 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003774 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48713 0.00025 0.00386 -0.00243 0.00143 2.48856 R2 2.03584 -0.00036 -0.00323 0.00072 -0.00251 2.03333 R3 2.85641 -0.00018 0.00059 -0.00371 -0.00312 2.85330 R4 2.02868 -0.00013 0.00042 -0.00103 -0.00060 2.02808 R5 2.03155 -0.00039 0.00041 -0.00076 -0.00036 2.03120 R6 2.04754 0.00014 -0.00526 0.00266 -0.00261 2.04493 R7 2.05407 -0.00030 -0.00119 -0.00084 -0.00202 2.05205 R8 2.91337 0.00030 0.01488 -0.00415 0.01073 2.92410 R9 2.05625 -0.00015 0.00014 -0.00002 0.00012 2.05637 R10 2.05455 -0.00018 -0.00015 -0.00071 -0.00086 2.05369 R11 2.86061 -0.00050 0.00095 -0.00454 -0.00359 2.85702 R12 2.48759 0.00009 -0.00002 0.00026 0.00024 2.48783 R13 2.03506 -0.00010 0.00047 -0.00085 -0.00038 2.03468 R14 2.02845 0.00002 0.00007 0.00009 0.00016 2.02861 R15 2.02687 0.00008 0.00031 0.00026 0.00057 2.02744 A1 2.08799 -0.00025 0.00795 -0.00042 0.00742 2.09541 A2 2.17145 0.00166 -0.01067 0.00653 -0.00424 2.16721 A3 2.02373 -0.00141 0.00310 -0.00618 -0.00319 2.02054 A4 2.12742 -0.00015 0.00971 -0.00432 0.00532 2.13274 A5 2.12477 0.00031 -0.01063 0.00468 -0.00602 2.11875 A6 2.03096 -0.00016 0.00089 -0.00013 0.00068 2.03165 A7 1.91859 -0.00075 -0.00337 0.00161 -0.00186 1.91673 A8 1.90682 -0.00032 0.00552 0.00289 0.00839 1.91521 A9 1.93736 0.00149 -0.01025 -0.00216 -0.01247 1.92489 A10 1.88207 0.00023 0.01013 -0.00143 0.00869 1.89076 A11 1.91452 -0.00027 -0.00177 0.00160 -0.00026 1.91426 A12 1.90355 -0.00042 0.00051 -0.00251 -0.00196 1.90159 A13 1.90283 0.00015 -0.00627 0.00417 -0.00212 1.90071 A14 1.90024 -0.00002 -0.00586 -0.00174 -0.00763 1.89261 A15 2.01341 -0.00077 0.01269 -0.01503 -0.00234 2.01107 A16 1.85589 0.00000 -0.00185 0.00364 0.00173 1.85762 A17 1.88958 0.00032 -0.00034 0.00491 0.00458 1.89416 A18 1.89558 0.00038 0.00066 0.00549 0.00614 1.90173 A19 2.21346 -0.00027 -0.00443 -0.00126 -0.00568 2.20777 A20 1.99561 0.00000 0.00495 -0.00287 0.00208 1.99769 A21 2.07412 0.00027 -0.00052 0.00413 0.00361 2.07772 A22 2.11431 0.00018 0.00077 0.00185 0.00262 2.11693 A23 2.14451 -0.00019 -0.00085 -0.00224 -0.00309 2.14142 A24 2.02437 0.00002 0.00008 0.00039 0.00047 2.02484 D1 -0.00909 0.00013 0.00124 0.00180 0.00300 -0.00609 D2 3.12413 0.00050 -0.01452 0.03724 0.02268 -3.13637 D3 3.12626 0.00021 0.02926 -0.01261 0.01670 -3.14023 D4 -0.02370 0.00058 0.01350 0.02283 0.03638 0.01268 D5 0.15878 -0.00074 -0.18532 -0.13193 -0.31724 -0.15846 D6 -1.90323 -0.00039 -0.19893 -0.13287 -0.33180 -2.23503 D7 2.28012 -0.00060 -0.19672 -0.13026 -0.32691 1.95320 D8 -2.98884 -0.00066 -0.15815 -0.14584 -0.30404 2.99030 D9 1.23233 -0.00030 -0.17176 -0.14678 -0.31860 0.91372 D10 -0.86751 -0.00052 -0.16955 -0.14418 -0.31372 -1.18123 D11 0.99318 0.00015 -0.00007 -0.00935 -0.00940 0.98378 D12 -1.02465 0.00008 0.00884 -0.01500 -0.00618 -1.03083 D13 3.12293 0.00014 0.00357 -0.01025 -0.00669 3.11624 D14 3.11690 0.00001 -0.01235 -0.00768 -0.01999 3.09690 D15 1.09907 -0.00006 -0.00345 -0.01332 -0.01677 1.08230 D16 -1.03654 0.00000 -0.00871 -0.00858 -0.01727 -1.05381 D17 -1.10860 -0.00011 -0.00083 -0.00995 -0.01077 -1.11937 D18 -3.12643 -0.00019 0.00808 -0.01560 -0.00755 -3.13397 D19 1.02115 -0.00013 0.00281 -0.01085 -0.00806 1.01310 D20 -0.00080 -0.00006 -0.00160 -0.00233 -0.00393 -0.00473 D21 3.14034 -0.00006 -0.00085 -0.00440 -0.00525 3.13508 D22 2.13604 -0.00015 -0.00128 -0.00350 -0.00479 2.13126 D23 -1.00601 -0.00016 -0.00053 -0.00558 -0.00611 -1.01212 D24 -2.13889 0.00021 -0.00329 0.00623 0.00294 -2.13595 D25 1.00224 0.00021 -0.00254 0.00415 0.00162 1.00386 D26 -3.14094 -0.00003 0.00164 -0.00314 -0.00151 3.14074 D27 0.00033 0.00000 0.00086 -0.00106 -0.00020 0.00013 D28 0.00113 -0.00002 0.00085 -0.00099 -0.00013 0.00100 D29 -3.14078 0.00001 0.00008 0.00110 0.00118 -3.13960 Item Value Threshold Converged? Maximum Force 0.001660 0.000450 NO RMS Force 0.000435 0.000300 NO Maximum Displacement 0.637245 0.001800 NO RMS Displacement 0.151715 0.001200 NO Predicted change in Energy=-5.284865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.836101 -0.652908 -0.194573 2 6 0 -2.573632 0.349703 0.235563 3 1 0 -2.305791 -1.541683 -0.578270 4 1 0 -3.646250 0.320689 0.214760 5 1 0 -2.127128 1.249269 0.618639 6 6 0 -0.326255 -0.660500 -0.184482 7 1 0 0.043912 0.323439 0.072132 8 1 0 0.045704 -0.918660 -1.171483 9 6 0 0.198255 -1.697396 0.837318 10 1 0 -0.217651 -2.673196 0.594454 11 1 0 -0.184978 -1.435783 1.820045 12 6 0 1.703014 -1.822124 0.914080 13 6 0 2.581922 -1.147447 0.203084 14 1 0 2.054547 -2.542271 1.633183 15 1 0 3.636817 -1.303116 0.326997 16 1 0 2.296920 -0.415372 -0.527606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316890 0.000000 3 H 1.075990 2.076392 0.000000 4 H 2.095730 1.073212 2.427788 0.000000 5 H 2.089088 1.074863 3.042026 1.825681 0.000000 6 C 1.509899 2.499531 2.202298 3.484895 2.745062 7 H 2.135142 2.622772 3.069659 3.692918 2.422652 8 H 2.136859 3.232561 2.503915 4.133786 3.553260 9 C 2.508856 3.498011 2.880692 4.386396 3.760061 10 H 2.706198 3.849334 2.648761 4.567582 4.362616 11 H 2.719887 3.377013 3.203277 4.200302 3.524887 12 C 3.888639 4.844267 4.286757 5.804768 4.918407 13 C 4.463364 5.368636 4.965448 6.398881 5.300197 14 H 4.695480 5.633552 4.990417 6.535102 5.735110 15 H 5.536031 6.427274 6.015897 7.462734 6.310530 16 H 4.153215 4.988993 4.738786 6.034415 4.863858 6 7 8 9 10 6 C 0.000000 7 H 1.082132 0.000000 8 H 1.085896 1.757666 0.000000 9 C 1.547366 2.166358 2.159858 0.000000 10 H 2.160898 3.053041 2.503255 1.088185 0.000000 11 H 2.153869 2.490472 3.044646 1.086766 1.741933 12 C 2.583436 2.839884 2.812917 1.511870 2.124956 13 C 2.974023 2.936349 2.893817 2.527165 3.212272 14 H 3.537399 3.832993 3.812836 2.189300 2.501796 15 H 4.047283 3.952165 3.910158 3.498513 4.099460 16 H 2.656853 2.445726 2.394963 2.812650 3.560878 11 12 13 14 15 11 H 0.000000 12 C 2.129447 0.000000 13 C 3.217675 1.316505 0.000000 14 H 2.504936 1.076706 2.066118 0.000000 15 H 4.105229 2.086535 1.073495 2.396916 0.000000 16 H 3.565462 2.100032 1.072877 3.041620 1.820373 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 -1.832651 0.091600 0.418130 2 6 0 -2.796318 -0.234125 -0.418200 3 1 0 -2.039668 0.736698 1.254041 4 1 0 -3.802446 0.119104 -0.296877 5 1 0 -2.614625 -0.880656 -1.257436 6 6 0 -0.403326 -0.377698 0.289353 7 1 0 -0.333305 -1.133242 -0.482178 8 1 0 -0.075369 -0.815849 1.227243 9 6 0 0.522466 0.811755 -0.060578 10 1 0 0.408159 1.582743 0.698803 11 1 0 0.182337 1.248516 -0.995785 12 6 0 1.990488 0.471484 -0.182547 13 6 0 2.535601 -0.715304 -0.016502 14 1 0 2.622422 1.306643 -0.432478 15 1 0 3.593367 -0.863076 -0.124602 16 1 0 1.961566 -1.587156 0.231337 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4837513 1.5490092 1.4628629 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.5442751988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690895155 A.U. after 13 cycles Convg = 0.3199D-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 -0.000256261 0.002822786 -0.000964586 2 6 0.000684426 -0.000552534 -0.000824838 3 1 -0.000381500 -0.000437847 0.000228943 4 1 -0.000008325 -0.000516863 0.000457404 5 1 -0.000562631 0.000137132 0.000040781 6 6 -0.000478894 -0.003790943 0.001850207 7 1 0.000766894 0.000756004 -0.000002688 8 1 -0.000197891 0.000598325 0.000137899 9 6 -0.000777923 0.000506705 -0.000683264 10 1 0.000121634 0.000257895 0.000172444 11 1 0.000220752 -0.000097893 -0.000152424 12 6 0.000306508 0.000561243 -0.000473577 13 6 0.000311600 -0.000053569 0.000142032 14 1 0.000094779 -0.000036034 -0.000045878 15 1 -0.000075955 -0.000023244 0.000019026 16 1 0.000232786 -0.000131162 0.000098520 ------------------------------------------------------------------- Cartesian Forces: Max 0.003790943 RMS 0.000836610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001786062 RMS 0.000526514 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -4.14D-04 DEPred=-5.28D-04 R= 7.83D-01 SS= 1.41D+00 RLast= 7.84D-01 DXNew= 1.4270D+00 2.3515D+00 Trust test= 7.83D-01 RLast= 7.84D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00198 0.00308 0.00581 0.01677 0.01760 Eigenvalues --- 0.03193 0.03193 0.03240 0.03366 0.03797 Eigenvalues --- 0.04413 0.05397 0.05571 0.09065 0.09729 Eigenvalues --- 0.12591 0.13113 0.15999 0.16000 0.16000 Eigenvalues --- 0.16040 0.16163 0.16350 0.21966 0.22208 Eigenvalues --- 0.24055 0.28519 0.30027 0.31043 0.31871 Eigenvalues --- 0.35180 0.35185 0.35254 0.35698 0.36404 Eigenvalues --- 0.36704 0.36807 0.36901 0.36920 0.37114 Eigenvalues --- 0.62814 0.64043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.24809296D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78461 0.23813 -0.02274 Iteration 1 RMS(Cart)= 0.02463809 RMS(Int)= 0.00031820 Iteration 2 RMS(Cart)= 0.00042576 RMS(Int)= 0.00000864 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000864 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48856 -0.00088 -0.00024 -0.00118 -0.00142 2.48714 R2 2.03333 0.00045 0.00048 0.00091 0.00140 2.03472 R3 2.85330 0.00054 0.00068 0.00098 0.00166 2.85496 R4 2.02808 0.00001 0.00014 -0.00004 0.00009 2.02817 R5 2.03120 -0.00010 0.00008 -0.00021 -0.00012 2.03107 R6 2.04493 0.00095 0.00047 0.00206 0.00253 2.04747 R7 2.05205 -0.00034 0.00042 -0.00087 -0.00045 2.05160 R8 2.92410 -0.00112 -0.00205 -0.00263 -0.00469 2.91941 R9 2.05637 -0.00032 -0.00002 -0.00066 -0.00069 2.05568 R10 2.05369 -0.00024 0.00018 -0.00059 -0.00041 2.05328 R11 2.85702 0.00083 0.00079 0.00171 0.00250 2.85952 R12 2.48783 0.00007 -0.00005 0.00010 0.00005 2.48788 R13 2.03468 0.00002 0.00009 0.00000 0.00009 2.03477 R14 2.02861 -0.00007 -0.00003 -0.00014 -0.00017 2.02844 R15 2.02744 -0.00022 -0.00012 -0.00043 -0.00054 2.02690 A1 2.09541 -0.00110 -0.00146 -0.00376 -0.00525 2.09017 A2 2.16721 0.00179 0.00073 0.00582 0.00652 2.17374 A3 2.02054 -0.00069 0.00074 -0.00217 -0.00145 2.01908 A4 2.13274 -0.00078 -0.00098 -0.00361 -0.00460 2.12813 A5 2.11875 0.00097 0.00111 0.00448 0.00557 2.12432 A6 2.03165 -0.00019 -0.00013 -0.00077 -0.00092 2.03072 A7 1.91673 -0.00019 0.00034 0.00204 0.00238 1.91911 A8 1.91521 -0.00075 -0.00171 -0.00239 -0.00410 1.91111 A9 1.92489 0.00168 0.00251 0.00571 0.00821 1.93310 A10 1.89076 -0.00003 -0.00170 -0.00396 -0.00566 1.88511 A11 1.91426 -0.00059 0.00002 -0.00145 -0.00144 1.91282 A12 1.90159 -0.00015 0.00043 -0.00016 0.00027 1.90186 A13 1.90071 0.00001 0.00035 0.00057 0.00092 1.90163 A14 1.89261 0.00009 0.00154 0.00007 0.00161 1.89422 A15 2.01107 0.00011 0.00072 -0.00025 0.00047 2.01154 A16 1.85762 -0.00001 -0.00040 -0.00017 -0.00057 1.85705 A17 1.89416 -0.00004 -0.00099 0.00042 -0.00057 1.89359 A18 1.90173 -0.00016 -0.00131 -0.00064 -0.00195 1.89978 A19 2.20777 0.00118 0.00115 0.00386 0.00501 2.21278 A20 1.99769 -0.00050 -0.00036 -0.00166 -0.00202 1.99567 A21 2.07772 -0.00069 -0.00079 -0.00220 -0.00299 2.07473 A22 2.11693 -0.00018 -0.00055 -0.00069 -0.00124 2.11569 A23 2.14142 0.00027 0.00065 0.00110 0.00175 2.14317 A24 2.02484 -0.00009 -0.00010 -0.00041 -0.00051 2.02433 D1 -0.00609 0.00034 -0.00062 0.00423 0.00362 -0.00247 D2 -3.13637 -0.00018 -0.00514 -0.00613 -0.01126 3.13556 D3 -3.14023 0.00073 -0.00309 0.02168 0.01858 -3.12165 D4 0.01268 0.00021 -0.00760 0.01132 0.00371 0.01638 D5 -0.15846 -0.00036 0.06511 -0.02645 0.03865 -0.11981 D6 -2.23503 0.00025 0.06801 -0.02138 0.04662 -2.18841 D7 1.95320 -0.00014 0.06700 -0.02326 0.04374 1.99694 D8 2.99030 0.00001 0.06274 -0.00966 0.05308 3.04338 D9 0.91372 0.00063 0.06564 -0.00460 0.06106 0.97478 D10 -1.18123 0.00023 0.06463 -0.00647 0.05817 -1.12305 D11 0.98378 -0.00015 0.00202 -0.00510 -0.00307 0.98071 D12 -1.03083 -0.00018 0.00148 -0.00524 -0.00376 -1.03458 D13 3.11624 -0.00011 0.00150 -0.00428 -0.00278 3.11347 D14 3.09690 0.00030 0.00409 0.00017 0.00426 3.10116 D15 1.08230 0.00027 0.00355 0.00002 0.00357 1.08587 D16 -1.05381 0.00034 0.00357 0.00098 0.00455 -1.04926 D17 -1.11937 -0.00017 0.00231 -0.00557 -0.00327 -1.12264 D18 -3.13397 -0.00021 0.00177 -0.00572 -0.00395 -3.13793 D19 1.01310 -0.00013 0.00178 -0.00476 -0.00297 1.01012 D20 -0.00473 0.00003 0.00082 0.00279 0.00361 -0.00112 D21 3.13508 0.00003 0.00112 0.00282 0.00394 3.13902 D22 2.13126 0.00009 0.00101 0.00369 0.00470 2.13595 D23 -1.01212 0.00009 0.00131 0.00372 0.00503 -1.00709 D24 -2.13595 -0.00004 -0.00069 0.00337 0.00268 -2.13327 D25 1.00386 -0.00003 -0.00039 0.00340 0.00301 1.00687 D26 3.14074 0.00001 0.00035 0.00000 0.00036 3.14109 D27 0.00013 -0.00001 0.00006 -0.00035 -0.00029 -0.00016 D28 0.00100 0.00000 0.00004 -0.00003 0.00001 0.00101 D29 -3.13960 -0.00002 -0.00025 -0.00038 -0.00063 -3.14024 Item Value Threshold Converged? Maximum Force 0.001786 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.096672 0.001800 NO RMS Displacement 0.024573 0.001200 NO Predicted change in Energy=-6.975626D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.839719 -0.648672 -0.182615 2 6 0 -2.582383 0.363508 0.212562 3 1 0 -2.309845 -1.553972 -0.527232 4 1 0 -3.654673 0.319226 0.201465 5 1 0 -2.146368 1.279539 0.567483 6 6 0 -0.329044 -0.659659 -0.168717 7 1 0 0.045480 0.321784 0.096636 8 1 0 0.040700 -0.903285 -1.159973 9 6 0 0.201694 -1.705960 0.836391 10 1 0 -0.213173 -2.679637 0.585008 11 1 0 -0.175380 -1.457696 1.824707 12 6 0 1.708308 -1.829261 0.904709 13 6 0 2.587851 -1.145268 0.203416 14 1 0 2.062195 -2.560574 1.611351 15 1 0 3.642225 -1.305844 0.324699 16 1 0 2.305439 -0.401587 -0.516049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316139 0.000000 3 H 1.076730 2.073235 0.000000 4 H 2.092463 1.073261 2.418353 0.000000 5 H 2.091574 1.074798 3.042024 1.825145 0.000000 6 C 1.510779 2.503953 2.202703 3.486410 2.757743 7 H 2.138631 2.630749 3.074936 3.701638 2.437865 8 H 2.134486 3.220121 2.519686 4.123570 3.540069 9 C 2.514677 3.524620 2.861888 4.401827 3.807744 10 H 2.712879 3.874610 2.626829 4.580852 4.405976 11 H 2.730180 3.421908 3.177550 4.230585 3.599703 12 C 3.894170 4.867991 4.274552 5.819976 4.963556 13 C 4.472025 5.385889 4.968734 6.412008 5.331516 14 H 4.700916 5.663829 4.970062 6.554663 5.792075 15 H 5.544453 6.445546 6.017848 7.476681 6.344365 16 H 4.165881 5.000704 4.756991 6.046266 4.880452 6 7 8 9 10 6 C 0.000000 7 H 1.083472 0.000000 8 H 1.085658 1.754960 0.000000 9 C 1.544886 2.164114 2.157702 0.000000 10 H 2.159129 3.051874 2.502965 1.087821 0.000000 11 H 2.152722 2.490293 3.043415 1.086548 1.741098 12 C 2.582831 2.836367 2.810918 1.513194 2.125426 13 C 2.980365 2.937226 2.899201 2.531556 3.216463 14 H 3.535554 3.830077 3.809631 2.189152 2.498971 15 H 4.053640 3.954462 3.916286 3.501310 4.101117 16 H 2.669783 2.450727 2.407360 2.820678 3.570048 11 12 13 14 15 11 H 0.000000 12 C 2.129023 0.000000 13 C 3.218950 1.316531 0.000000 14 H 2.503717 1.076753 2.064385 0.000000 15 H 4.104533 2.085764 1.073406 2.392972 0.000000 16 H 3.570569 2.100803 1.072589 3.040760 1.819763 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 -1.835320 0.109746 0.404907 2 6 0 -2.811877 -0.255981 -0.398090 3 1 0 -2.031338 0.806935 1.201682 4 1 0 -3.810971 0.119216 -0.284381 5 1 0 -2.650324 -0.945470 -1.206605 6 6 0 -0.404930 -0.361242 0.284043 7 1 0 -0.331394 -1.128791 -0.477123 8 1 0 -0.084424 -0.792339 1.227486 9 6 0 0.530434 0.814976 -0.074116 10 1 0 0.417869 1.596467 0.674186 11 1 0 0.201243 1.243236 -1.016886 12 6 0 1.997984 0.462614 -0.183165 13 6 0 2.539162 -0.724155 -0.004389 14 1 0 2.636082 1.292338 -0.435722 15 1 0 3.597275 -0.874018 -0.105075 16 1 0 1.963271 -1.593320 0.247302 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5466456 1.5414269 1.4521216 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3406054939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690962610 A.U. after 10 cycles Convg = 0.6356D-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 0.000558703 0.000654808 0.000637440 2 6 0.000104644 -0.000132666 0.000382903 3 1 0.000121472 -0.000036336 -0.000264805 4 1 -0.000065115 0.000031241 -0.000223494 5 1 -0.000200281 0.000012327 -0.000204980 6 6 -0.000173089 -0.001145015 0.000095512 7 1 -0.000072206 0.000233480 -0.000055309 8 1 0.000103420 0.000102728 -0.000153071 9 6 -0.000442908 0.000176040 -0.000178482 10 1 0.000144984 -0.000026886 0.000073153 11 1 0.000114900 -0.000015097 0.000055477 12 6 -0.000020468 0.000215922 -0.000251421 13 6 -0.000106006 -0.000039080 0.000064962 14 1 -0.000052579 -0.000058715 0.000036123 15 1 -0.000004790 -0.000011366 0.000036369 16 1 -0.000010682 0.000038616 -0.000050375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001145015 RMS 0.000267965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000708455 RMS 0.000181250 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -6.75D-05 DEPred=-6.98D-05 R= 9.67D-01 SS= 1.41D+00 RLast= 1.29D-01 DXNew= 2.4000D+00 3.8609D-01 Trust test= 9.67D-01 RLast= 1.29D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00192 0.00308 0.00578 0.01676 0.01901 Eigenvalues --- 0.03193 0.03193 0.03248 0.03707 0.03793 Eigenvalues --- 0.04428 0.05430 0.05465 0.09101 0.09674 Eigenvalues --- 0.12734 0.13120 0.15750 0.15999 0.16000 Eigenvalues --- 0.16020 0.16189 0.16319 0.21314 0.22163 Eigenvalues --- 0.24494 0.25634 0.29926 0.31074 0.33043 Eigenvalues --- 0.35155 0.35184 0.35374 0.35469 0.36405 Eigenvalues --- 0.36637 0.36808 0.36871 0.36943 0.37115 Eigenvalues --- 0.62831 0.64021 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.11965987D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97511 0.09585 -0.31570 0.24473 Iteration 1 RMS(Cart)= 0.00687357 RMS(Int)= 0.00002539 Iteration 2 RMS(Cart)= 0.00003465 RMS(Int)= 0.00001088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001088 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48714 0.00001 -0.00058 0.00053 -0.00005 2.48709 R2 2.03472 0.00006 0.00039 -0.00006 0.00033 2.03506 R3 2.85496 -0.00052 -0.00037 -0.00083 -0.00121 2.85375 R4 2.02817 0.00007 -0.00012 0.00037 0.00025 2.02842 R5 2.03107 -0.00014 -0.00010 -0.00021 -0.00031 2.03077 R6 2.04747 0.00017 0.00074 -0.00008 0.00065 2.04812 R7 2.05160 0.00015 0.00009 0.00031 0.00040 2.05200 R8 2.91941 -0.00046 -0.00190 0.00002 -0.00188 2.91753 R9 2.05568 -0.00005 0.00000 -0.00022 -0.00022 2.05547 R10 2.05328 0.00001 -0.00002 0.00003 0.00000 2.05328 R11 2.85952 -0.00021 -0.00049 0.00045 -0.00004 2.85948 R12 2.48788 -0.00011 0.00002 -0.00021 -0.00019 2.48770 R13 2.03477 0.00005 -0.00012 0.00030 0.00019 2.03496 R14 2.02844 0.00000 0.00000 -0.00003 -0.00003 2.02842 R15 2.02690 0.00006 0.00000 0.00008 0.00007 2.02697 A1 2.09017 -0.00019 -0.00083 -0.00036 -0.00114 2.08902 A2 2.17374 0.00071 0.00153 0.00186 0.00343 2.17716 A3 2.01908 -0.00052 -0.00077 -0.00146 -0.00218 2.01690 A4 2.12813 -0.00017 -0.00132 -0.00005 -0.00137 2.12676 A5 2.12432 0.00025 0.00142 0.00048 0.00190 2.12622 A6 2.03072 -0.00007 -0.00009 -0.00043 -0.00052 2.03020 A7 1.91911 -0.00020 0.00044 -0.00204 -0.00159 1.91752 A8 1.91111 -0.00001 -0.00033 0.00033 0.00000 1.91111 A9 1.93310 0.00018 0.00083 0.00109 0.00192 1.93503 A10 1.88511 -0.00004 -0.00113 -0.00049 -0.00163 1.88348 A11 1.91282 0.00006 0.00035 -0.00028 0.00008 1.91291 A12 1.90186 0.00001 -0.00024 0.00139 0.00114 1.90300 A13 1.90163 0.00024 0.00100 0.00051 0.00152 1.90315 A14 1.89422 0.00020 0.00051 0.00097 0.00149 1.89571 A15 2.01154 -0.00046 -0.00255 0.00129 -0.00126 2.01028 A16 1.85705 -0.00006 0.00048 -0.00019 0.00030 1.85735 A17 1.89359 0.00004 0.00040 -0.00124 -0.00084 1.89274 A18 1.89978 0.00006 0.00036 -0.00146 -0.00111 1.89867 A19 2.21278 0.00000 0.00030 0.00048 0.00078 2.21356 A20 1.99567 -0.00007 -0.00073 0.00018 -0.00054 1.99512 A21 2.07473 0.00007 0.00043 -0.00066 -0.00023 2.07450 A22 2.11569 -0.00005 0.00007 -0.00067 -0.00060 2.11509 A23 2.14317 0.00003 -0.00010 0.00068 0.00058 2.14375 A24 2.02433 0.00002 0.00003 -0.00001 0.00002 2.02435 D1 -0.00247 -0.00011 -0.00011 -0.00040 -0.00050 -0.00297 D2 3.13556 0.00025 0.00460 0.00152 0.00613 -3.14150 D3 -3.12165 -0.00027 -0.00474 -0.00256 -0.00731 -3.12896 D4 0.01638 0.00009 -0.00003 -0.00064 -0.00068 0.01570 D5 -0.11981 -0.00001 0.01114 0.00088 0.01201 -0.10779 D6 -2.18841 0.00017 0.01245 0.00251 0.01495 -2.17345 D7 1.99694 0.00005 0.01245 -0.00012 0.01232 2.00926 D8 3.04338 -0.00017 0.00664 -0.00121 0.00545 3.04883 D9 0.97478 0.00000 0.00795 0.00042 0.00838 0.98317 D10 -1.12305 -0.00011 0.00796 -0.00220 0.00575 -1.11730 D11 0.98071 0.00015 -0.00058 0.00251 0.00193 0.98263 D12 -1.03458 -0.00002 -0.00200 0.00193 -0.00006 -1.03464 D13 3.11347 0.00007 -0.00107 0.00219 0.00111 3.11458 D14 3.10116 0.00006 0.00078 0.00047 0.00125 3.10241 D15 1.08587 -0.00012 -0.00063 -0.00011 -0.00074 1.08513 D16 -1.04926 -0.00003 0.00029 0.00015 0.00043 -1.04883 D17 -1.12264 0.00005 -0.00053 0.00053 -0.00001 -1.12264 D18 -3.13793 -0.00013 -0.00195 -0.00005 -0.00199 -3.13992 D19 1.01012 -0.00004 -0.00102 0.00020 -0.00082 1.00930 D20 -0.00112 0.00000 -0.00007 0.00243 0.00236 0.00124 D21 3.13902 -0.00001 -0.00031 0.00231 0.00199 3.14102 D22 2.13595 0.00003 -0.00022 0.00304 0.00282 2.13877 D23 -1.00709 0.00002 -0.00046 0.00292 0.00246 -1.00464 D24 -2.13327 0.00001 0.00076 0.00138 0.00214 -2.13114 D25 1.00687 0.00000 0.00051 0.00126 0.00177 1.00864 D26 3.14109 -0.00002 -0.00042 -0.00008 -0.00051 3.14059 D27 -0.00016 -0.00001 -0.00017 -0.00033 -0.00049 -0.00065 D28 0.00101 -0.00001 -0.00017 0.00004 -0.00013 0.00088 D29 -3.14024 0.00000 0.00008 -0.00020 -0.00012 -3.14036 Item Value Threshold Converged? Maximum Force 0.000708 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.023240 0.001800 NO RMS Displacement 0.006869 0.001200 NO Predicted change in Energy=-7.000915D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.839616 -0.647932 -0.176002 2 6 0 -2.583649 0.367249 0.208667 3 1 0 -2.309718 -1.554696 -0.517334 4 1 0 -3.655963 0.322463 0.191001 5 1 0 -2.150818 1.287805 0.555185 6 6 0 -0.329590 -0.661681 -0.163496 7 1 0 0.045461 0.319474 0.103584 8 1 0 0.038921 -0.901235 -1.156435 9 6 0 0.202601 -1.709726 0.837493 10 1 0 -0.210829 -2.683601 0.585011 11 1 0 -0.171340 -1.464715 1.827811 12 6 0 1.709497 -1.831390 0.901947 13 6 0 2.587329 -1.143341 0.202666 14 1 0 2.065350 -2.565674 1.604661 15 1 0 3.641897 -1.303845 0.322223 16 1 0 2.303774 -0.396513 -0.513138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316111 0.000000 3 H 1.076905 2.072676 0.000000 4 H 2.091763 1.073394 2.416162 0.000000 5 H 2.092501 1.074636 3.042263 1.824822 0.000000 6 C 1.510141 2.505591 2.200815 3.486971 2.762946 7 H 2.137184 2.631643 3.073259 3.702457 2.442386 8 H 2.134083 3.217208 2.520231 4.118881 3.537866 9 C 2.515001 3.531633 2.858555 4.408657 3.821449 10 H 2.715886 3.883246 2.625819 4.589184 4.420013 11 H 2.732315 3.434669 3.174974 4.244496 3.621364 12 C 3.893424 4.872961 4.271417 5.825176 4.975103 13 C 4.470644 5.387108 4.966757 6.413065 5.337113 14 H 4.700771 5.671334 4.966503 6.563016 5.807476 15 H 5.543052 6.446927 6.015771 7.478024 6.350312 16 H 4.164679 4.999123 4.756650 6.044104 4.880741 6 7 8 9 10 6 C 0.000000 7 H 1.083817 0.000000 8 H 1.085870 1.754372 0.000000 9 C 1.543893 2.163555 2.157822 0.000000 10 H 2.159289 3.052199 2.504363 1.087706 0.000000 11 H 2.152954 2.490641 3.044248 1.086551 1.741205 12 C 2.580942 2.834187 2.809439 1.513172 2.124703 13 C 2.979007 2.934406 2.898302 2.531940 3.216873 14 H 3.533738 3.828481 3.807942 2.188841 2.496914 15 H 4.052283 3.951876 3.915349 3.501285 4.100766 16 H 2.669675 2.448052 2.407932 2.821995 3.572104 11 12 13 14 15 11 H 0.000000 12 C 2.128197 0.000000 13 C 3.217861 1.316432 0.000000 14 H 2.502936 1.076853 2.064239 0.000000 15 H 4.102859 2.085319 1.073391 2.392146 0.000000 16 H 3.570334 2.101072 1.072628 3.040917 1.819794 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 -1.834582 0.115515 0.399579 2 6 0 -2.815130 -0.261309 -0.393312 3 1 0 -2.028906 0.820100 1.190479 4 1 0 -3.814473 0.112276 -0.275323 5 1 0 -2.659755 -0.962252 -1.192925 6 6 0 -0.404457 -0.355384 0.283292 7 1 0 -0.331044 -1.126288 -0.474981 8 1 0 -0.086389 -0.785127 1.228420 9 6 0 0.532995 0.817030 -0.077587 10 1 0 0.422629 1.601903 0.667327 11 1 0 0.207810 1.242839 -1.022857 12 6 0 1.999598 0.459726 -0.182944 13 6 0 2.537396 -0.728061 -0.001477 14 1 0 2.640498 1.287353 -0.435712 15 1 0 3.595336 -0.880186 -0.100422 16 1 0 1.959370 -1.595716 0.250693 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5534222 1.5409789 1.4505179 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3335393860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690969380 A.U. after 9 cycles Convg = 0.8204D-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 0.000154821 0.000156500 0.000027384 2 6 0.000010626 -0.000037355 -0.000026903 3 1 0.000033114 -0.000025366 -0.000036341 4 1 0.000016103 -0.000009804 0.000000991 5 1 -0.000004440 -0.000038434 0.000017734 6 6 -0.000077767 -0.000068146 0.000151462 7 1 -0.000005607 0.000033222 -0.000020252 8 1 -0.000020418 -0.000070077 -0.000017400 9 6 -0.000015826 0.000012547 -0.000039793 10 1 -0.000007116 -0.000028644 -0.000000772 11 1 -0.000019591 0.000040980 -0.000002482 12 6 -0.000002003 0.000007859 -0.000030446 13 6 -0.000017704 0.000012856 -0.000006684 14 1 -0.000038589 -0.000006580 -0.000004107 15 1 0.000021725 0.000008389 -0.000000969 16 1 -0.000027328 0.000012056 -0.000011423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156500 RMS 0.000047224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000209653 RMS 0.000049274 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -6.77D-06 DEPred=-7.00D-06 R= 9.67D-01 SS= 1.41D+00 RLast= 2.89D-02 DXNew= 2.4000D+00 8.6822D-02 Trust test= 9.67D-01 RLast= 2.89D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.00307 0.00570 0.01675 0.01925 Eigenvalues --- 0.03191 0.03194 0.03266 0.03794 0.03857 Eigenvalues --- 0.04602 0.05376 0.05460 0.09073 0.09717 Eigenvalues --- 0.12732 0.13119 0.15337 0.16000 0.16003 Eigenvalues --- 0.16019 0.16137 0.16309 0.19749 0.22159 Eigenvalues --- 0.23329 0.24565 0.29895 0.31093 0.32439 Eigenvalues --- 0.35151 0.35185 0.35308 0.35400 0.36408 Eigenvalues --- 0.36574 0.36811 0.36867 0.36940 0.37102 Eigenvalues --- 0.62839 0.63997 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.04393454D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88995 0.14493 0.02316 -0.12183 0.06379 Iteration 1 RMS(Cart)= 0.00448656 RMS(Int)= 0.00001052 Iteration 2 RMS(Cart)= 0.00001538 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48709 -0.00008 -0.00015 0.00003 -0.00012 2.48697 R2 2.03506 0.00002 0.00002 0.00004 0.00006 2.03512 R3 2.85375 -0.00021 -0.00002 -0.00066 -0.00068 2.85307 R4 2.02842 -0.00002 -0.00008 0.00006 -0.00002 2.02840 R5 2.03077 -0.00003 -0.00001 -0.00006 -0.00007 2.03069 R6 2.04812 0.00002 0.00012 -0.00003 0.00009 2.04821 R7 2.05200 0.00002 -0.00012 0.00014 0.00002 2.05202 R8 2.91753 -0.00014 -0.00006 -0.00030 -0.00036 2.91718 R9 2.05547 0.00003 0.00000 0.00004 0.00004 2.05551 R10 2.05328 0.00001 -0.00006 0.00006 0.00000 2.05329 R11 2.85948 -0.00007 -0.00016 0.00003 -0.00014 2.85934 R12 2.48770 0.00001 0.00004 -0.00003 0.00001 2.48771 R13 2.03496 -0.00001 -0.00006 0.00005 -0.00001 2.03495 R14 2.02842 0.00002 0.00000 0.00004 0.00004 2.02846 R15 2.02697 0.00002 -0.00001 0.00006 0.00005 2.02702 A1 2.08902 0.00001 -0.00001 0.00006 0.00006 2.08908 A2 2.17716 0.00008 0.00012 0.00030 0.00043 2.17759 A3 2.01690 -0.00009 -0.00015 -0.00036 -0.00050 2.01640 A4 2.12676 -0.00001 -0.00017 0.00009 -0.00009 2.12668 A5 2.12622 0.00000 0.00015 -0.00011 0.00005 2.12626 A6 2.03020 0.00001 0.00002 0.00002 0.00004 2.03024 A7 1.91752 -0.00001 0.00031 -0.00013 0.00019 1.91771 A8 1.91111 -0.00003 0.00008 -0.00040 -0.00032 1.91078 A9 1.93503 0.00004 -0.00015 0.00013 -0.00001 1.93501 A10 1.88348 0.00002 -0.00001 0.00020 0.00019 1.88367 A11 1.91291 0.00001 0.00001 0.00020 0.00021 1.91312 A12 1.90300 -0.00003 -0.00025 0.00000 -0.00026 1.90274 A13 1.90315 0.00006 0.00005 0.00023 0.00028 1.90343 A14 1.89571 0.00001 -0.00027 0.00007 -0.00019 1.89552 A15 2.01028 -0.00017 -0.00060 -0.00007 -0.00066 2.00962 A16 1.85735 -0.00001 0.00014 0.00007 0.00021 1.85756 A17 1.89274 0.00004 0.00036 -0.00019 0.00017 1.89291 A18 1.89867 0.00008 0.00038 -0.00010 0.00027 1.89895 A19 2.21356 -0.00009 -0.00003 -0.00022 -0.00024 2.21332 A20 1.99512 0.00001 -0.00013 0.00008 -0.00005 1.99507 A21 2.07450 0.00008 0.00016 0.00014 0.00029 2.07479 A22 2.11509 0.00003 0.00014 -0.00002 0.00012 2.11521 A23 2.14375 -0.00004 -0.00014 -0.00001 -0.00015 2.14360 A24 2.02435 0.00001 0.00000 0.00003 0.00003 2.02438 D1 -0.00297 0.00000 0.00029 -0.00008 0.00021 -0.00275 D2 -3.14150 -0.00003 0.00096 -0.00168 -0.00072 3.14097 D3 -3.12896 0.00000 0.00100 0.00010 0.00109 -3.12786 D4 0.01570 -0.00002 0.00166 -0.00150 0.00016 0.01586 D5 -0.10779 -0.00004 -0.00937 -0.00048 -0.00984 -0.11764 D6 -2.17345 -0.00003 -0.00959 -0.00040 -0.01000 -2.18345 D7 2.00926 -0.00001 -0.00923 -0.00023 -0.00946 1.99981 D8 3.04883 -0.00003 -0.00870 -0.00031 -0.00900 3.03982 D9 0.98317 -0.00003 -0.00892 -0.00024 -0.00916 0.97401 D10 -1.11730 -0.00001 -0.00856 -0.00006 -0.00862 -1.12592 D11 0.98263 -0.00001 -0.00086 -0.00042 -0.00128 0.98136 D12 -1.03464 -0.00003 -0.00091 -0.00066 -0.00157 -1.03621 D13 3.11458 -0.00002 -0.00078 -0.00053 -0.00131 3.11327 D14 3.10241 0.00001 -0.00055 -0.00036 -0.00091 3.10150 D15 1.08513 -0.00001 -0.00060 -0.00060 -0.00120 1.08393 D16 -1.04883 0.00000 -0.00047 -0.00048 -0.00094 -1.04978 D17 -1.12264 0.00002 -0.00070 0.00000 -0.00070 -1.12335 D18 -3.13992 0.00000 -0.00075 -0.00025 -0.00099 -3.14091 D19 1.00930 0.00001 -0.00062 -0.00012 -0.00074 1.00857 D20 0.00124 -0.00001 -0.00028 0.00124 0.00096 0.00219 D21 3.14102 -0.00001 -0.00035 0.00116 0.00081 -3.14135 D22 2.13877 -0.00001 -0.00036 0.00135 0.00099 2.13976 D23 -1.00464 -0.00001 -0.00042 0.00127 0.00085 -1.00379 D24 -2.13114 0.00004 0.00019 0.00127 0.00146 -2.12967 D25 1.00864 0.00003 0.00013 0.00119 0.00132 1.00997 D26 3.14059 -0.00001 -0.00010 -0.00012 -0.00022 3.14037 D27 -0.00065 0.00000 -0.00001 -0.00010 -0.00011 -0.00076 D28 0.00088 0.00000 -0.00003 -0.00004 -0.00007 0.00081 D29 -3.14036 0.00000 0.00006 -0.00002 0.00004 -3.14032 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.018813 0.001800 NO RMS Displacement 0.004488 0.001200 NO Predicted change in Energy=-1.088627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838396 -0.647265 -0.179463 2 6 0 -2.582912 0.365056 0.211533 3 1 0 -2.307991 -1.551882 -0.527229 4 1 0 -3.655187 0.319955 0.193011 5 1 0 -2.150611 1.283117 0.565140 6 6 0 -0.328751 -0.661703 -0.165289 7 1 0 0.046693 0.319936 0.099640 8 1 0 0.040389 -0.904196 -1.157292 9 6 0 0.201764 -1.707660 0.838480 10 1 0 -0.212752 -2.681800 0.588718 11 1 0 -0.171937 -1.459190 1.828027 12 6 0 1.708497 -1.830454 0.902865 13 6 0 2.586536 -1.144160 0.202111 14 1 0 2.063821 -2.563749 1.606871 15 1 0 3.641091 -1.304923 0.321632 16 1 0 2.303053 -0.398439 -0.514913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316046 0.000000 3 H 1.076937 2.072680 0.000000 4 H 2.091646 1.073383 2.416083 0.000000 5 H 2.092435 1.074597 3.042245 1.824804 0.000000 6 C 1.509781 2.505489 2.200184 3.486719 2.763155 7 H 2.137039 2.632371 3.072654 3.703057 2.443880 8 H 2.133540 3.219688 2.516220 4.120576 3.542822 9 C 2.514537 3.527554 2.861520 4.404988 3.814856 10 H 2.715171 3.878564 2.629083 4.584482 4.413210 11 H 2.732458 3.428371 3.180967 4.239300 3.609748 12 C 3.892534 4.869744 4.272581 5.822136 4.970020 13 C 4.469063 5.385259 4.965336 6.411148 5.335168 14 H 4.700127 5.667186 4.969003 6.559101 5.800433 15 H 5.541515 6.445089 6.014410 7.476125 6.348312 16 H 4.162456 4.998330 4.753137 6.043002 4.881523 6 7 8 9 10 6 C 0.000000 7 H 1.083864 0.000000 8 H 1.085880 1.754542 0.000000 9 C 1.543704 2.163580 2.157476 0.000000 10 H 2.159345 3.052364 2.504497 1.087728 0.000000 11 H 2.152647 2.490063 3.043885 1.086552 1.741358 12 C 2.580177 2.833892 2.807987 1.513100 2.124777 13 C 2.977691 2.933407 2.896278 2.531726 3.217112 14 H 3.533091 3.828341 3.806441 2.188737 2.496669 15 H 4.050984 3.950841 3.913165 3.501186 4.101125 16 H 2.667946 2.446406 2.405845 2.821551 3.572256 11 12 13 14 15 11 H 0.000000 12 C 2.128332 0.000000 13 C 3.217456 1.316437 0.000000 14 H 2.503513 1.076847 2.064416 0.000000 15 H 4.102708 2.085410 1.073414 2.392543 0.000000 16 H 3.569333 2.101014 1.072654 3.041014 1.819854 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 -1.834047 0.110726 0.402408 2 6 0 -2.813326 -0.257375 -0.396023 3 1 0 -2.029500 0.806760 1.200610 4 1 0 -3.812740 0.115222 -0.275631 5 1 0 -2.656666 -0.949121 -1.203303 6 6 0 -0.403746 -0.357741 0.283185 7 1 0 -0.330070 -1.127028 -0.476769 8 1 0 -0.083996 -0.788755 1.227178 9 6 0 0.531444 0.816747 -0.076010 10 1 0 0.420150 1.600388 0.670096 11 1 0 0.205252 1.243215 -1.020636 12 6 0 1.998352 0.461235 -0.182127 13 6 0 2.537075 -0.726567 -0.003492 14 1 0 2.638354 1.290147 -0.432935 15 1 0 3.595131 -0.877774 -0.102845 16 1 0 1.959572 -1.595208 0.246589 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5493991 1.5419472 1.4520550 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3698266536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690970510 A.U. after 9 cycles Convg = 0.5174D-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 0.000003185 -0.000002759 0.000009448 2 6 -0.000028925 -0.000024744 0.000034894 3 1 -0.000005096 0.000004866 -0.000015680 4 1 0.000007507 0.000008119 -0.000015417 5 1 0.000012584 0.000007191 -0.000013101 6 6 -0.000023654 0.000024480 0.000010558 7 1 0.000005111 -0.000015540 -0.000006468 8 1 0.000005124 -0.000010437 -0.000003139 9 6 0.000010748 0.000018384 -0.000020136 10 1 -0.000007816 0.000001854 0.000004306 11 1 -0.000005608 0.000002379 0.000004417 12 6 0.000019616 -0.000023556 0.000019832 13 6 0.000006415 0.000012387 0.000000384 14 1 -0.000001269 0.000000773 -0.000010497 15 1 0.000001637 0.000002303 -0.000002756 16 1 0.000000439 -0.000005702 0.000003353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034894 RMS 0.000013097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000028285 RMS 0.000008364 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.13D-06 DEPred=-1.09D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 2.34D-02 DXNew= 2.4000D+00 7.0215D-02 Trust test= 1.04D+00 RLast= 2.34D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00201 0.00307 0.00556 0.01676 0.01930 Eigenvalues --- 0.03191 0.03195 0.03267 0.03798 0.03900 Eigenvalues --- 0.04812 0.05374 0.05493 0.09150 0.09713 Eigenvalues --- 0.12782 0.13138 0.15631 0.15999 0.16001 Eigenvalues --- 0.16020 0.16145 0.16370 0.20163 0.22184 Eigenvalues --- 0.23705 0.24778 0.29902 0.31037 0.33663 Eigenvalues --- 0.35158 0.35185 0.35377 0.35532 0.36409 Eigenvalues --- 0.36603 0.36811 0.36862 0.36972 0.37166 Eigenvalues --- 0.62859 0.64125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.58106550D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91500 0.10352 -0.01598 0.00715 -0.00970 Iteration 1 RMS(Cart)= 0.00088855 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48697 0.00000 0.00002 -0.00003 -0.00001 2.48696 R2 2.03512 0.00000 -0.00002 0.00003 0.00001 2.03513 R3 2.85307 0.00001 0.00001 -0.00002 -0.00001 2.85307 R4 2.02840 -0.00001 0.00000 -0.00002 -0.00002 2.02838 R5 2.03069 0.00001 0.00000 0.00002 0.00001 2.03071 R6 2.04821 -0.00001 -0.00001 -0.00002 -0.00003 2.04818 R7 2.05202 0.00001 -0.00001 0.00002 0.00001 2.05202 R8 2.91718 0.00000 0.00009 -0.00008 0.00001 2.91719 R9 2.05551 0.00000 -0.00001 0.00001 0.00000 2.05551 R10 2.05329 0.00001 -0.00001 0.00002 0.00001 2.05330 R11 2.85934 0.00003 -0.00002 0.00010 0.00008 2.85943 R12 2.48771 0.00001 0.00000 0.00002 0.00002 2.48772 R13 2.03495 -0.00001 0.00000 -0.00002 -0.00002 2.03493 R14 2.02846 0.00000 0.00000 0.00001 0.00000 2.02846 R15 2.02702 -0.00001 0.00000 -0.00002 -0.00001 2.02701 A1 2.08908 0.00000 0.00003 -0.00004 -0.00001 2.08907 A2 2.17759 0.00000 0.00000 0.00001 0.00001 2.17760 A3 2.01640 0.00001 -0.00003 0.00004 0.00000 2.01641 A4 2.12668 0.00001 0.00002 0.00003 0.00005 2.12673 A5 2.12626 -0.00002 -0.00001 -0.00008 -0.00009 2.12617 A6 2.03024 0.00001 -0.00001 0.00005 0.00004 2.03028 A7 1.91771 0.00000 -0.00006 0.00019 0.00013 1.91784 A8 1.91078 0.00000 0.00010 -0.00012 -0.00003 1.91076 A9 1.93501 0.00001 -0.00006 0.00009 0.00002 1.93504 A10 1.88367 0.00000 0.00002 -0.00001 0.00001 1.88368 A11 1.91312 -0.00001 -0.00002 -0.00001 -0.00003 1.91309 A12 1.90274 -0.00001 0.00002 -0.00013 -0.00011 1.90263 A13 1.90343 -0.00001 -0.00001 -0.00006 -0.00007 1.90336 A14 1.89552 -0.00001 -0.00003 -0.00004 -0.00006 1.89545 A15 2.00962 0.00003 0.00001 0.00010 0.00011 2.00973 A16 1.85756 0.00000 0.00000 -0.00006 -0.00005 1.85750 A17 1.89291 0.00000 0.00001 0.00002 0.00004 1.89295 A18 1.89895 -0.00001 0.00001 0.00002 0.00003 1.89897 A19 2.21332 0.00000 -0.00001 -0.00001 -0.00002 2.21330 A20 1.99507 0.00000 0.00001 0.00001 0.00001 1.99509 A21 2.07479 0.00000 0.00000 0.00001 0.00001 2.07480 A22 2.11521 0.00001 0.00000 0.00004 0.00004 2.11525 A23 2.14360 0.00000 0.00000 -0.00003 -0.00003 2.14357 A24 2.02438 0.00000 0.00000 -0.00001 -0.00001 2.02437 D1 -0.00275 -0.00001 0.00001 -0.00016 -0.00015 -0.00291 D2 3.14097 0.00002 0.00037 0.00014 0.00051 3.14148 D3 -3.12786 -0.00002 -0.00002 -0.00034 -0.00036 -3.12823 D4 0.01586 0.00001 0.00034 -0.00003 0.00030 0.01616 D5 -0.11764 0.00000 -0.00192 -0.00008 -0.00200 -0.11964 D6 -2.18345 0.00000 -0.00197 -0.00010 -0.00208 -2.18553 D7 1.99981 0.00000 -0.00203 0.00009 -0.00194 1.99787 D8 3.03982 -0.00001 -0.00195 -0.00025 -0.00220 3.03762 D9 0.97401 -0.00001 -0.00200 -0.00027 -0.00227 0.97173 D10 -1.12592 -0.00001 -0.00206 -0.00008 -0.00214 -1.12806 D11 0.98136 -0.00001 0.00005 -0.00035 -0.00031 0.98105 D12 -1.03621 0.00000 0.00006 -0.00023 -0.00017 -1.03638 D13 3.11327 0.00000 0.00006 -0.00030 -0.00024 3.11303 D14 3.10150 0.00000 -0.00008 -0.00007 -0.00015 3.10135 D15 1.08393 0.00001 -0.00007 0.00005 -0.00001 1.08392 D16 -1.04978 0.00001 -0.00007 -0.00001 -0.00008 -1.04985 D17 -1.12335 -0.00001 -0.00005 -0.00017 -0.00022 -1.12357 D18 -3.14091 0.00000 -0.00004 -0.00005 -0.00008 -3.14099 D19 1.00857 0.00000 -0.00004 -0.00011 -0.00015 1.00842 D20 0.00219 0.00001 -0.00007 0.00079 0.00072 0.00292 D21 -3.14135 0.00001 -0.00007 0.00078 0.00071 -3.14065 D22 2.13976 0.00001 -0.00007 0.00080 0.00074 2.14050 D23 -1.00379 0.00001 -0.00007 0.00080 0.00072 -1.00307 D24 -2.12967 0.00000 -0.00005 0.00076 0.00071 -2.12896 D25 1.00997 0.00000 -0.00006 0.00075 0.00069 1.01066 D26 3.14037 0.00000 0.00000 0.00000 -0.00001 3.14036 D27 -0.00076 0.00000 0.00000 -0.00005 -0.00005 -0.00081 D28 0.00081 0.00000 0.00000 0.00001 0.00001 0.00082 D29 -3.14032 0.00000 0.00000 -0.00004 -0.00003 -3.14035 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003696 0.001800 NO RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-5.670731D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838398 -0.647257 -0.180004 2 6 0 -2.582894 0.364562 0.212312 3 1 0 -2.308023 -1.551319 -0.529185 4 1 0 -3.655161 0.319697 0.193391 5 1 0 -2.150484 1.282202 0.566901 6 6 0 -0.328758 -0.661783 -0.165780 7 1 0 0.046871 0.319944 0.098496 8 1 0 0.040366 -0.905031 -1.157608 9 6 0 0.201700 -1.707167 0.838625 10 1 0 -0.213144 -2.681350 0.589573 11 1 0 -0.171891 -1.457932 1.828028 12 6 0 1.708448 -1.830340 0.902987 13 6 0 2.586631 -1.144217 0.202231 14 1 0 2.063611 -2.563728 1.606960 15 1 0 3.641163 -1.305194 0.321690 16 1 0 2.303269 -0.398445 -0.514776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316041 0.000000 3 H 1.076942 2.072673 0.000000 4 H 2.091662 1.073372 2.416113 0.000000 5 H 2.092385 1.074604 3.042214 1.824823 0.000000 6 C 1.509777 2.505488 2.200188 3.486727 2.763075 7 H 2.137119 2.632605 3.072643 3.703248 2.444118 8 H 2.133521 3.220255 2.515459 4.120931 3.543690 9 C 2.514561 3.526797 2.862499 4.404530 3.813519 10 H 2.715002 3.877580 2.630039 4.583746 4.411750 11 H 2.732514 3.427092 3.182488 4.238534 3.607437 12 C 3.892643 4.869316 4.273290 5.821897 4.969127 13 C 4.469224 5.385212 4.965716 6.411169 5.334862 14 H 4.700189 5.666563 4.969836 6.558710 5.799267 15 H 5.541676 6.445071 6.014763 7.476167 6.348064 16 H 4.162618 4.998543 4.753245 6.043188 4.881651 6 7 8 9 10 6 C 0.000000 7 H 1.083848 0.000000 8 H 1.085884 1.754538 0.000000 9 C 1.543711 2.163549 2.157405 0.000000 10 H 2.159300 3.052299 2.504440 1.087728 0.000000 11 H 2.152611 2.489977 3.043810 1.086558 1.741328 12 C 2.580309 2.834037 2.807979 1.513144 2.124843 13 C 2.977863 2.933413 2.896522 2.531760 3.217382 14 H 3.533190 3.828612 3.806263 2.188778 2.496502 15 H 4.051158 3.950927 3.913336 3.501245 4.101371 16 H 2.668092 2.446124 2.406365 2.821532 3.572615 11 12 13 14 15 11 H 0.000000 12 C 2.128394 0.000000 13 C 3.217310 1.316446 0.000000 14 H 2.503822 1.076837 2.064419 0.000000 15 H 4.102654 2.085443 1.073416 2.392592 0.000000 16 H 3.568987 2.100997 1.072646 3.040995 1.819843 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 -1.834134 0.109998 0.402889 2 6 0 -2.813035 -0.256638 -0.396670 3 1 0 -2.030034 0.804360 1.202445 4 1 0 -3.812599 0.115387 -0.275858 5 1 0 -2.655940 -0.947064 -1.205006 6 6 0 -0.403753 -0.358152 0.283422 7 1 0 -0.329897 -1.127421 -0.476511 8 1 0 -0.083746 -0.789025 1.227397 9 6 0 0.531162 0.816541 -0.075846 10 1 0 0.419545 1.600207 0.670186 11 1 0 0.204804 1.242845 -1.020495 12 6 0 1.998240 0.461530 -0.181926 13 6 0 2.537269 -0.726240 -0.003935 14 1 0 2.638039 1.290772 -0.432110 15 1 0 3.595382 -0.877131 -0.103186 16 1 0 1.959947 -1.595166 0.245536 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5489042 1.5419290 1.4521886 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3697327547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.690970558 A.U. after 8 cycles Convg = 0.6409D-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 -0.000001871 -0.000012414 -0.000005749 2 6 -0.000006964 0.000009053 -0.000008781 3 1 -0.000000630 0.000000787 0.000004662 4 1 0.000001319 -0.000000951 0.000003727 5 1 0.000003205 0.000000698 0.000005234 6 6 0.000008096 0.000005394 -0.000000875 7 1 -0.000004310 -0.000001375 -0.000001646 8 1 0.000003401 0.000002772 -0.000002829 9 6 0.000001011 0.000001061 -0.000003717 10 1 0.000001681 -0.000001015 0.000005095 11 1 0.000001806 0.000000035 0.000004942 12 6 0.000001158 -0.000005550 0.000000509 13 6 -0.000003404 0.000002910 0.000003398 14 1 -0.000002294 -0.000002416 -0.000003193 15 1 -0.000001166 0.000001048 0.000000923 16 1 -0.000001037 -0.000000038 -0.000001699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012414 RMS 0.000004051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008631 RMS 0.000003143 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -4.83D-08 DEPred=-5.67D-08 R= 8.52D-01 Trust test= 8.52D-01 RLast= 5.53D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00310 0.00512 0.01676 0.01938 Eigenvalues --- 0.03187 0.03196 0.03256 0.03801 0.04346 Eigenvalues --- 0.05022 0.05380 0.05502 0.09216 0.09743 Eigenvalues --- 0.12828 0.13141 0.15536 0.15997 0.16001 Eigenvalues --- 0.16025 0.16140 0.16352 0.20582 0.22134 Eigenvalues --- 0.23451 0.25095 0.29908 0.31142 0.33747 Eigenvalues --- 0.35151 0.35179 0.35276 0.35589 0.36405 Eigenvalues --- 0.36599 0.36813 0.36856 0.37008 0.37165 Eigenvalues --- 0.62905 0.64254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.90573989D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90955 0.09096 -0.00210 0.00107 0.00053 Iteration 1 RMS(Cart)= 0.00021756 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48696 0.00001 0.00000 0.00001 0.00001 2.48697 R2 2.03513 0.00000 0.00000 0.00000 0.00000 2.03512 R3 2.85307 0.00000 0.00000 0.00001 0.00001 2.85308 R4 2.02838 0.00000 0.00000 -0.00001 0.00000 2.02837 R5 2.03071 0.00000 0.00000 0.00001 0.00001 2.03072 R6 2.04818 0.00000 0.00000 -0.00001 -0.00001 2.04817 R7 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R8 2.91719 0.00001 0.00000 0.00001 0.00001 2.91720 R9 2.05551 0.00000 0.00000 0.00000 0.00000 2.05551 R10 2.05330 0.00000 0.00000 0.00001 0.00001 2.05331 R11 2.85943 -0.00001 -0.00001 -0.00001 -0.00002 2.85941 R12 2.48772 0.00000 0.00000 0.00000 0.00000 2.48772 R13 2.03493 0.00000 0.00000 -0.00001 0.00000 2.03492 R14 2.02846 0.00000 0.00000 0.00000 0.00000 2.02846 R15 2.02701 0.00000 0.00000 0.00000 0.00000 2.02701 A1 2.08907 0.00000 0.00001 0.00000 0.00001 2.08907 A2 2.17760 -0.00001 -0.00001 -0.00002 -0.00003 2.17758 A3 2.01641 0.00001 0.00000 0.00002 0.00002 2.01643 A4 2.12673 0.00000 0.00000 0.00001 0.00001 2.12674 A5 2.12617 0.00000 0.00000 -0.00002 -0.00002 2.12615 A6 2.03028 0.00000 0.00000 0.00001 0.00001 2.03029 A7 1.91784 0.00000 -0.00001 -0.00002 -0.00003 1.91781 A8 1.91076 0.00000 0.00000 0.00001 0.00002 1.91077 A9 1.93504 0.00000 -0.00001 0.00002 0.00001 1.93504 A10 1.88368 0.00000 0.00000 -0.00002 -0.00002 1.88366 A11 1.91309 0.00000 0.00000 0.00001 0.00002 1.91311 A12 1.90263 0.00000 0.00001 0.00000 0.00001 1.90264 A13 1.90336 0.00000 0.00000 0.00002 0.00002 1.90338 A14 1.89545 0.00000 0.00000 0.00004 0.00004 1.89549 A15 2.00973 0.00000 -0.00001 -0.00001 -0.00001 2.00971 A16 1.85750 0.00000 0.00000 -0.00002 -0.00001 1.85749 A17 1.89295 0.00000 0.00000 -0.00001 -0.00002 1.89293 A18 1.89897 0.00000 0.00000 -0.00002 -0.00002 1.89895 A19 2.21330 -0.00001 0.00000 -0.00003 -0.00004 2.21326 A20 1.99509 0.00000 0.00000 0.00000 0.00000 1.99509 A21 2.07480 0.00001 0.00000 0.00003 0.00003 2.07483 A22 2.11525 0.00000 0.00000 0.00001 0.00000 2.11525 A23 2.14357 0.00000 0.00000 -0.00001 -0.00001 2.14356 A24 2.02437 0.00000 0.00000 0.00000 0.00000 2.02437 D1 -0.00291 0.00000 0.00001 0.00002 0.00003 -0.00288 D2 3.14148 0.00000 -0.00005 -0.00004 -0.00009 3.14139 D3 -3.12823 0.00000 0.00004 0.00001 0.00004 -3.12818 D4 0.01616 0.00000 -0.00003 -0.00005 -0.00007 0.01609 D5 -0.11964 0.00000 0.00014 0.00005 0.00018 -0.11946 D6 -2.18553 0.00000 0.00013 0.00008 0.00021 -2.18531 D7 1.99787 0.00000 0.00013 0.00006 0.00019 1.99806 D8 3.03762 0.00000 0.00016 0.00004 0.00020 3.03782 D9 0.97173 0.00000 0.00016 0.00007 0.00023 0.97196 D10 -1.12806 0.00000 0.00015 0.00006 0.00020 -1.12785 D11 0.98105 0.00000 0.00003 -0.00011 -0.00008 0.98097 D12 -1.03638 0.00000 0.00002 -0.00012 -0.00010 -1.03648 D13 3.11303 0.00000 0.00002 -0.00012 -0.00010 3.11294 D14 3.10135 0.00000 0.00001 -0.00011 -0.00010 3.10124 D15 1.08392 0.00000 0.00000 -0.00012 -0.00012 1.08380 D16 -1.04985 0.00000 0.00000 -0.00012 -0.00012 -1.04997 D17 -1.12357 0.00000 0.00002 -0.00013 -0.00011 -1.12368 D18 -3.14099 0.00000 0.00001 -0.00014 -0.00013 -3.14112 D19 1.00842 0.00000 0.00002 -0.00014 -0.00013 1.00829 D20 0.00292 0.00000 -0.00007 0.00050 0.00043 0.00335 D21 -3.14065 0.00000 -0.00007 0.00046 0.00039 -3.14025 D22 2.14050 0.00000 -0.00007 0.00051 0.00043 2.14093 D23 -1.00307 0.00000 -0.00007 0.00047 0.00040 -1.00267 D24 -2.12896 0.00000 -0.00007 0.00047 0.00040 -2.12856 D25 1.01066 0.00000 -0.00007 0.00043 0.00036 1.01102 D26 3.14036 0.00000 0.00000 -0.00006 -0.00005 3.14031 D27 -0.00081 0.00000 0.00001 -0.00006 -0.00005 -0.00087 D28 0.00082 0.00000 0.00000 -0.00001 -0.00001 0.00080 D29 -3.14035 0.00000 0.00000 -0.00002 -0.00001 -3.14037 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-5.259138D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.316 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0769 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5098 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0734 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0746 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0838 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0859 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5437 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0866 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5131 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0726 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.6949 -DE/DX = 0.0 ! ! A2 A(2,1,6) 124.7674 -DE/DX = 0.0 ! ! A3 A(3,1,6) 115.5317 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.8526 -DE/DX = 0.0 ! ! A5 A(1,2,5) 121.8207 -DE/DX = 0.0 ! ! A6 A(4,2,5) 116.3265 -DE/DX = 0.0 ! ! A7 A(1,6,7) 109.8842 -DE/DX = 0.0 ! ! A8 A(1,6,8) 109.4782 -DE/DX = 0.0 ! ! A9 A(1,6,9) 110.8694 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.927 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.6119 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.0129 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0547 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6015 -DE/DX = 0.0 ! ! A15 A(6,9,12) 115.1489 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.4272 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.4579 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.8031 -DE/DX = 0.0 ! ! A19 A(9,12,13) 126.8126 -DE/DX = 0.0 ! ! A20 A(9,12,14) 114.31 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.8773 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.1948 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.8173 -DE/DX = 0.0 ! ! A24 A(15,13,16) 115.9878 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.1667 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.9935 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -179.2341 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 0.9261 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -6.8548 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -125.2215 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 114.4693 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 174.043 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) 55.6762 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -64.6329 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) 56.2099 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) -59.3802 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) 178.3637 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 177.6941 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 62.1041 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -60.1521 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.3757 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -179.9657 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 57.7781 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 0.1672 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -179.9458 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 122.6414 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -57.4716 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -121.9806 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 57.9065 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) 179.9294 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -0.0465 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.0469 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.929 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838398 -0.647257 -0.180004 2 6 0 -2.582894 0.364562 0.212312 3 1 0 -2.308023 -1.551319 -0.529185 4 1 0 -3.655161 0.319697 0.193391 5 1 0 -2.150484 1.282202 0.566901 6 6 0 -0.328758 -0.661783 -0.165780 7 1 0 0.046871 0.319944 0.098496 8 1 0 0.040366 -0.905031 -1.157608 9 6 0 0.201700 -1.707167 0.838625 10 1 0 -0.213144 -2.681350 0.589573 11 1 0 -0.171891 -1.457932 1.828028 12 6 0 1.708448 -1.830340 0.902987 13 6 0 2.586631 -1.144217 0.202231 14 1 0 2.063611 -2.563728 1.606960 15 1 0 3.641163 -1.305194 0.321690 16 1 0 2.303269 -0.398445 -0.514776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316041 0.000000 3 H 1.076942 2.072673 0.000000 4 H 2.091662 1.073372 2.416113 0.000000 5 H 2.092385 1.074604 3.042214 1.824823 0.000000 6 C 1.509777 2.505488 2.200188 3.486727 2.763075 7 H 2.137119 2.632605 3.072643 3.703248 2.444118 8 H 2.133521 3.220255 2.515459 4.120931 3.543690 9 C 2.514561 3.526797 2.862499 4.404530 3.813519 10 H 2.715002 3.877580 2.630039 4.583746 4.411750 11 H 2.732514 3.427092 3.182488 4.238534 3.607437 12 C 3.892643 4.869316 4.273290 5.821897 4.969127 13 C 4.469224 5.385212 4.965716 6.411169 5.334862 14 H 4.700189 5.666563 4.969836 6.558710 5.799267 15 H 5.541676 6.445071 6.014763 7.476167 6.348064 16 H 4.162618 4.998543 4.753245 6.043188 4.881651 6 7 8 9 10 6 C 0.000000 7 H 1.083848 0.000000 8 H 1.085884 1.754538 0.000000 9 C 1.543711 2.163549 2.157405 0.000000 10 H 2.159300 3.052299 2.504440 1.087728 0.000000 11 H 2.152611 2.489977 3.043810 1.086558 1.741328 12 C 2.580309 2.834037 2.807979 1.513144 2.124843 13 C 2.977863 2.933413 2.896522 2.531760 3.217382 14 H 3.533190 3.828612 3.806263 2.188778 2.496502 15 H 4.051158 3.950927 3.913336 3.501245 4.101371 16 H 2.668092 2.446124 2.406365 2.821532 3.572615 11 12 13 14 15 11 H 0.000000 12 C 2.128394 0.000000 13 C 3.217310 1.316446 0.000000 14 H 2.503822 1.076837 2.064419 0.000000 15 H 4.102654 2.085443 1.073416 2.392592 0.000000 16 H 3.568987 2.100997 1.072646 3.040995 1.819843 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 -1.834134 0.109998 0.402889 2 6 0 -2.813035 -0.256638 -0.396670 3 1 0 -2.030034 0.804360 1.202445 4 1 0 -3.812599 0.115387 -0.275858 5 1 0 -2.655940 -0.947064 -1.205006 6 6 0 -0.403753 -0.358152 0.283422 7 1 0 -0.329897 -1.127421 -0.476511 8 1 0 -0.083746 -0.789025 1.227397 9 6 0 0.531162 0.816541 -0.075846 10 1 0 0.419545 1.600207 0.670186 11 1 0 0.204804 1.242845 -1.020495 12 6 0 1.998240 0.461530 -0.181926 13 6 0 2.537269 -0.726240 -0.003935 14 1 0 2.638039 1.290772 -0.432110 15 1 0 3.595382 -0.877131 -0.103186 16 1 0 1.959947 -1.595166 0.245536 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5489042 1.5419290 1.4521886 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05218 -0.97380 -0.87779 Alpha occ. eigenvalues -- -0.76263 -0.74046 -0.65816 -0.64112 -0.60018 Alpha occ. eigenvalues -- -0.59727 -0.56298 -0.50648 -0.50327 -0.48491 Alpha occ. eigenvalues -- -0.46504 -0.36353 -0.36028 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27719 0.29556 0.30169 Alpha virt. eigenvalues -- 0.31640 0.33334 0.34891 0.37018 0.37761 Alpha virt. eigenvalues -- 0.38550 0.40315 0.42082 0.51827 0.52920 Alpha virt. eigenvalues -- 0.60226 0.61153 0.87161 0.89735 0.92709 Alpha virt. eigenvalues -- 0.96655 0.97532 0.99315 1.03593 1.07127 Alpha virt. eigenvalues -- 1.07809 1.09914 1.11735 1.12617 1.13442 Alpha virt. eigenvalues -- 1.17587 1.20392 1.29483 1.33211 1.33786 Alpha virt. eigenvalues -- 1.36371 1.39250 1.39777 1.40969 1.43595 Alpha virt. eigenvalues -- 1.44921 1.49763 1.62179 1.63097 1.67510 Alpha virt. eigenvalues -- 1.73421 1.76180 1.99738 2.08582 2.22877 Alpha virt. eigenvalues -- 2.62218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.262793 0.545338 0.398017 -0.051234 -0.054688 0.281983 2 C 0.545338 5.195997 -0.041043 0.395946 0.399759 -0.080882 3 H 0.398017 -0.041043 0.459693 -0.002105 0.002308 -0.040227 4 H -0.051234 0.395946 -0.002105 0.466398 -0.021591 0.002643 5 H -0.054688 0.399759 0.002308 -0.021591 0.468380 -0.001941 6 C 0.281983 -0.080882 -0.040227 0.002643 -0.001941 5.442602 7 H -0.048429 0.001748 0.002179 0.000056 0.002214 0.391870 8 H -0.046802 0.001046 -0.000629 -0.000061 0.000060 0.385761 9 C -0.087243 0.000863 -0.000210 -0.000070 0.000070 0.243073 10 H -0.000278 0.000221 0.001521 0.000000 0.000004 -0.044985 11 H 0.000275 0.000937 0.000202 -0.000011 0.000070 -0.043923 12 C 0.003911 -0.000027 -0.000039 0.000001 -0.000002 -0.065707 13 C -0.000019 0.000000 0.000000 0.000000 0.000000 -0.004999 14 H -0.000037 0.000000 0.000000 0.000000 0.000000 0.002252 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H 0.000034 -0.000001 0.000000 0.000000 0.000000 0.000925 7 8 9 10 11 12 1 C -0.048429 -0.046802 -0.087243 -0.000278 0.000275 0.003911 2 C 0.001748 0.001046 0.000863 0.000221 0.000937 -0.000027 3 H 0.002179 -0.000629 -0.000210 0.001521 0.000202 -0.000039 4 H 0.000056 -0.000061 -0.000070 0.000000 -0.000011 0.000001 5 H 0.002214 0.000060 0.000070 0.000004 0.000070 -0.000002 6 C 0.391870 0.385761 0.243073 -0.044985 -0.043923 -0.065707 7 H 0.492976 -0.024285 -0.042669 0.003087 -0.002018 -0.000166 8 H -0.024285 0.505937 -0.049083 -0.001965 0.003378 0.000399 9 C -0.042669 -0.049083 5.454869 0.384054 0.381417 0.270212 10 H 0.003087 -0.001965 0.384054 0.515691 -0.027952 -0.048989 11 H -0.002018 0.003378 0.381417 -0.027952 0.503672 -0.046839 12 C -0.000166 0.000399 0.270212 -0.048989 -0.046839 5.243216 13 C 0.000927 0.000792 -0.070849 0.001083 0.000894 0.546095 14 H -0.000008 -0.000012 -0.041553 -0.000776 -0.000707 0.403692 15 H -0.000016 -0.000017 0.002538 -0.000052 -0.000050 -0.051178 16 H 0.000385 0.000508 -0.002890 0.000055 0.000057 -0.051094 13 14 15 16 1 C -0.000019 -0.000037 0.000000 0.000034 2 C 0.000000 0.000000 0.000000 -0.000001 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.004999 0.002252 0.000052 0.000925 7 H 0.000927 -0.000008 -0.000016 0.000385 8 H 0.000792 -0.000012 -0.000017 0.000508 9 C -0.070849 -0.041553 0.002538 -0.002890 10 H 0.001083 -0.000776 -0.000052 0.000055 11 H 0.000894 -0.000707 -0.000050 0.000057 12 C 0.546095 0.403692 -0.051178 -0.051094 13 C 5.208910 -0.044313 0.397241 0.398956 14 H -0.044313 0.461664 -0.002687 0.002226 15 H 0.397241 -0.002687 0.465274 -0.022204 16 H 0.398956 0.002226 -0.022204 0.464370 Mulliken atomic charges: 1 1 C -0.203619 2 C -0.419903 3 H 0.220333 4 H 0.210027 5 H 0.205357 6 C -0.468496 7 H 0.222147 8 H 0.224974 9 C -0.442530 10 H 0.219283 11 H 0.230598 12 C -0.203485 13 C -0.434717 14 H 0.220259 15 H 0.211098 16 H 0.208673 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016714 2 C -0.004519 6 C -0.021376 9 C 0.007351 12 C 0.016774 13 C -0.014945 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 851.0019 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0281 Y= 0.2908 Z= 0.0437 Tot= 0.2954 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4139 YY= -38.1443 ZZ= -40.2013 XY= -0.2811 XZ= -0.0055 YZ= 0.8461 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5059 YY= 0.7755 ZZ= -1.2814 XY= -0.2811 XZ= -0.0055 YZ= 0.8461 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5943 YYY= 0.0926 ZZZ= 0.7325 XYY= 4.5134 XXY= 2.5066 XXZ= -3.7610 XZZ= -4.2747 YZZ= 0.6305 YYZ= -0.0364 XYZ= -5.0307 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0068 YYYY= -142.4186 ZZZZ= -81.5624 XXXY= -13.2993 XXXZ= 0.6132 YYYX= -0.3573 YYYZ= 1.4617 ZZZX= 1.0830 ZZZY= 1.8042 XXYY= -182.6253 XXZZ= -185.1073 YYZZ= -35.7193 XXYZ= 5.6749 YYXZ= 0.7675 ZZXY= 1.9142 N-N= 2.153697327547D+02 E-N=-9.689069153968D+02 KE= 2.312797920422D+02 1|1|UNPC-CHWS-LAP68|FOpt|RHF|3-21G|C6H10|MAW210|03-Dec-2012|0||# opt h f/3-21g geom=connectivity||hexadiene_gauche4_321G||0,1|C,-1.8383983393 ,-0.6472566459,-0.1800035882|C,-2.5828943307,0.3645621389,0.2123119077 |H,-2.3080226702,-1.5513194389,-0.5291849194|H,-3.6551611017,0.3196970 097,0.1933906682|H,-2.1504840752,1.2822015657,0.5669011848|C,-0.328757 9594,-0.6617828859,-0.1657801489|H,0.0468707514,0.3199439655,0.0984958 462|H,0.0403658069,-0.9050308174,-1.1576079964|C,0.2016996921,-1.70716 73808,0.8386248716|H,-0.2131436315,-2.6813497049,0.5895731398|H,-0.171 891492,-1.4579323884,1.8280282691|C,1.7084476509,-1.8303396361,0.90298 7398|C,2.5866311468,-1.1442172852,0.2022310805|H,2.0636111484,-2.56372 79215,1.6069601851|H,3.6411632805,-1.3051938015,0.3216902663|H,2.30326 94128,-0.3984450132,-0.5147761444||Version=EM64W-G09RevC.01|State=1-A| HF=-231.6909706|RMSD=6.409e-009|RMSF=4.051e-006|Dipole=-0.0277888,-0.1 035524,0.0448236|Quadrupole=0.547981,0.5617039,-1.1096849,0.280148,-0. 0605137,-0.3527639|PG=C01 [X(C6H10)]||@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 22:54:22 2012.