Entering Link 1 = C:\G09W\l1.exe PID= 1376. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ahl10\Desktop\3rd year mod3\Cope rearrangement\app\react_a nti_ahl10_OPT.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.50686 -0.5731 0.67122 C 0.65559 -1.09055 -0.20641 C 1.79862 -0.12035 -0.42823 C 2.77099 0.17017 0.41062 C -1.42319 -2.78314 1.40141 C -1.59553 -1.60762 0.83461 H -0.11453 -0.31054 1.64755 H 1.06607 -1.99127 0.24537 H 1.79824 0.34671 -1.39848 H 3.54917 0.85866 0.14117 H -2.22433 -3.4926 1.48614 H -2.55814 -1.34289 0.43682 H 0.25397 -1.38402 -1.17142 H -0.91273 0.33457 0.23592 H -0.47478 -3.08625 1.80623 H 2.84209 -0.25759 1.39181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5457 estimate D2E/DX2 ! ! R2 R(1,6) 1.5107 estimate D2E/DX2 ! ! R3 R(1,7) 1.0845 estimate D2E/DX2 ! ! R4 R(1,14) 1.0854 estimate D2E/DX2 ! ! R5 R(2,3) 1.5156 estimate D2E/DX2 ! ! R6 R(2,8) 1.0881 estimate D2E/DX2 ! ! R7 R(2,13) 1.0857 estimate D2E/DX2 ! ! R8 R(3,4) 1.3167 estimate D2E/DX2 ! ! R9 R(3,9) 1.0768 estimate D2E/DX2 ! ! R10 R(4,10) 1.0734 estimate D2E/DX2 ! ! R11 R(4,16) 1.0727 estimate D2E/DX2 ! ! R12 R(5,6) 1.3164 estimate D2E/DX2 ! ! R13 R(5,11) 1.0735 estimate D2E/DX2 ! ! R14 R(5,15) 1.0748 estimate D2E/DX2 ! ! R15 R(6,12) 1.0747 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.97 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.6718 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4785 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.2168 estimate D2E/DX2 ! ! A5 A(6,1,14) 110.2776 estimate D2E/DX2 ! ! A6 A(7,1,14) 107.0898 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.8473 estimate D2E/DX2 ! ! A8 A(1,2,8) 108.9706 estimate D2E/DX2 ! ! A9 A(1,2,13) 108.4795 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.8287 estimate D2E/DX2 ! ! A11 A(3,2,13) 108.7805 estimate D2E/DX2 ! ! A12 A(8,2,13) 106.5507 estimate D2E/DX2 ! ! A13 A(2,3,4) 127.2275 estimate D2E/DX2 ! ! A14 A(2,3,9) 114.1587 estimate D2E/DX2 ! ! A15 A(4,3,9) 118.5948 estimate D2E/DX2 ! ! A16 A(3,4,10) 121.131 estimate D2E/DX2 ! ! A17 A(3,4,16) 122.9357 estimate D2E/DX2 ! ! A18 A(10,4,16) 115.9332 estimate D2E/DX2 ! ! A19 A(6,5,11) 121.7672 estimate D2E/DX2 ! ! A20 A(6,5,15) 121.9744 estimate D2E/DX2 ! ! A21 A(11,5,15) 116.2584 estimate D2E/DX2 ! ! A22 A(1,6,5) 124.3156 estimate D2E/DX2 ! ! A23 A(1,6,12) 115.8985 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.7774 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -58.246 estimate D2E/DX2 ! ! D3 D(6,1,2,13) 57.3791 estimate D2E/DX2 ! ! D4 D(7,1,2,3) -59.272 estimate D2E/DX2 ! ! D5 D(7,1,2,8) 62.482 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 178.1072 estimate D2E/DX2 ! ! D7 D(14,1,2,3) 57.3789 estimate D2E/DX2 ! ! D8 D(14,1,2,8) 179.1329 estimate D2E/DX2 ! ! D9 D(14,1,2,13) -65.2419 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 61.64 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -117.2909 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -58.7713 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 122.2978 estimate D2E/DX2 ! ! D14 D(14,1,6,5) -176.1943 estimate D2E/DX2 ! ! D15 D(14,1,6,12) 4.8748 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 78.41 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -103.2132 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -43.9505 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 134.4262 estimate D2E/DX2 ! ! D20 D(13,2,3,4) -159.1281 estimate D2E/DX2 ! ! D21 D(13,2,3,9) 19.2486 estimate D2E/DX2 ! ! D22 D(2,3,4,10) 178.4478 estimate D2E/DX2 ! ! D23 D(2,3,4,16) -1.4004 estimate D2E/DX2 ! ! D24 D(9,3,4,10) 0.1346 estimate D2E/DX2 ! ! D25 D(9,3,4,16) -179.7136 estimate D2E/DX2 ! ! D26 D(11,5,6,1) -179.2998 estimate D2E/DX2 ! ! D27 D(11,5,6,12) -0.4079 estimate D2E/DX2 ! ! D28 D(15,5,6,1) 0.7926 estimate D2E/DX2 ! ! D29 D(15,5,6,12) 179.6845 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506857 -0.573101 0.671222 2 6 0 0.655591 -1.090553 -0.206414 3 6 0 1.798619 -0.120352 -0.428229 4 6 0 2.770990 0.170170 0.410620 5 6 0 -1.423188 -2.783138 1.401408 6 6 0 -1.595535 -1.607622 0.834608 7 1 0 -0.114529 -0.310535 1.647548 8 1 0 1.066075 -1.991273 0.245367 9 1 0 1.798236 0.346712 -1.398478 10 1 0 3.549168 0.858663 0.141167 11 1 0 -2.224331 -3.492604 1.486143 12 1 0 -2.558142 -1.342891 0.436818 13 1 0 0.253969 -1.384016 -1.171423 14 1 0 -0.912728 0.334568 0.235920 15 1 0 -0.474781 -3.086249 1.806228 16 1 0 2.842089 -0.257590 1.391810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545732 0.000000 3 C 2.594031 1.515587 0.000000 4 C 3.371149 2.538713 1.316654 0.000000 5 C 2.501420 3.125902 4.562680 5.224445 0.000000 6 C 1.510678 2.533506 3.914972 4.733587 1.316360 7 H 1.084470 2.153761 2.829338 3.176049 2.808370 8 H 2.160250 1.088072 2.119127 2.757876 2.856556 9 H 3.231589 2.189151 1.076816 2.061615 5.292722 10 H 4.333848 3.506143 2.084971 1.073400 6.290886 11 H 3.483865 4.114432 5.587579 6.286962 1.073476 12 H 2.203472 3.287172 4.606981 5.539827 2.071924 13 H 2.152157 1.085663 2.129584 3.354661 3.374886 14 H 1.085394 2.164776 2.828330 3.691521 3.367346 15 H 2.757750 3.051438 4.354043 4.804895 1.074818 16 H 3.440092 2.833534 2.102429 1.072738 4.956922 6 7 8 9 10 6 C 0.000000 7 H 2.129949 0.000000 8 H 2.752918 2.486929 0.000000 9 H 4.508190 3.656353 2.950332 0.000000 10 H 5.747294 4.130240 3.781368 2.387125 0.000000 11 H 2.091182 3.821371 3.823649 6.264378 7.353623 12 H 1.074678 2.915968 3.686733 5.020070 6.498729 13 H 2.737667 3.038873 1.742288 2.330608 4.196527 14 H 2.144004 1.745271 3.053733 3.165554 4.493570 15 H 2.094391 2.803489 2.451427 5.217468 5.875961 16 H 4.671784 2.968130 2.733901 3.039822 1.819365 11 12 13 14 15 11 H 0.000000 12 H 2.415322 0.000000 13 H 4.201282 3.239768 0.000000 14 H 4.234454 2.358307 2.509049 0.000000 15 H 1.824419 3.042200 3.506434 3.789414 0.000000 16 H 6.011890 5.590383 3.812789 3.973082 4.378890 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.510202 -0.560598 -0.546779 2 6 0 0.423230 -0.145538 0.613271 3 6 0 1.909184 -0.272948 0.343626 4 6 0 2.666350 0.550950 -0.350253 5 6 0 -2.532480 0.748260 0.127301 6 6 0 -1.967928 -0.399251 -0.184631 7 1 0 -0.286493 0.056350 -1.410147 8 1 0 0.220185 0.890288 0.877350 9 1 0 2.369017 -1.130067 0.805615 10 1 0 3.719998 0.377501 -0.459477 11 1 0 -3.571417 0.814233 0.389233 12 1 0 -2.551578 -1.301565 -0.173891 13 1 0 0.173934 -0.741688 1.485693 14 1 0 -0.303841 -1.588617 -0.827264 15 1 0 -1.981158 1.670891 0.132876 16 1 0 2.282435 1.427422 -0.835200 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3538597 1.5537354 1.5038883 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 215.1411546414 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) = -231.685668080 A.U. after 11 cycles Convg = 0.8135D-08 -V/T = 2.0017 ********************************************************************** 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 -- -11.17183 -11.17156 -11.16692 -11.16670 -11.15758 Alpha occ. eigenvalues -- -11.15733 -1.09762 -1.05150 -0.97309 -0.87520 Alpha occ. eigenvalues -- -0.76148 -0.74107 -0.65724 -0.64855 -0.59487 Alpha occ. eigenvalues -- -0.58417 -0.56328 -0.51338 -0.51113 -0.47437 Alpha occ. eigenvalues -- -0.46009 -0.36858 -0.35351 Alpha virt. eigenvalues -- 0.16929 0.19872 0.27627 0.28503 0.29116 Alpha virt. eigenvalues -- 0.32169 0.34913 0.35364 0.37072 0.37887 Alpha virt. eigenvalues -- 0.39481 0.40885 0.46828 0.51447 0.52480 Alpha virt. eigenvalues -- 0.57708 0.59227 0.85702 0.88823 0.92011 Alpha virt. eigenvalues -- 0.93739 0.98289 0.99942 1.03218 1.05380 Alpha virt. eigenvalues -- 1.08401 1.10277 1.11815 1.12167 1.14900 Alpha virt. eigenvalues -- 1.18961 1.21516 1.28332 1.31225 1.32747 Alpha virt. eigenvalues -- 1.34516 1.37355 1.38546 1.39027 1.41451 Alpha virt. eigenvalues -- 1.44815 1.45162 1.62291 1.62760 1.71148 Alpha virt. eigenvalues -- 1.73576 1.84029 1.98132 2.17844 2.22092 Alpha virt. eigenvalues -- 2.51549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.451680 0.243374 -0.069050 0.000429 -0.088356 0.260816 2 C 0.243374 5.449729 0.257228 -0.076643 -0.001677 -0.081570 3 C -0.069050 0.257228 5.280813 0.539597 0.000025 0.004612 4 C 0.000429 -0.076643 0.539597 5.203821 0.000002 -0.000035 5 C -0.088356 -0.001677 0.000025 0.000002 5.213118 0.532816 6 C 0.260816 -0.081570 0.004612 -0.000035 0.532816 5.300559 7 H 0.387427 -0.044676 -0.000586 0.001645 -0.001216 -0.047037 8 H -0.043397 0.389153 -0.050803 -0.000909 0.001810 -0.002219 9 H 0.001576 -0.041362 0.403149 -0.045341 -0.000001 -0.000050 10 H -0.000028 0.002292 -0.050900 0.397234 0.000000 0.000001 11 H 0.002342 0.000026 0.000001 0.000000 0.396672 -0.049111 12 H -0.037337 0.001916 -0.000040 0.000000 -0.041915 0.404056 13 H -0.046881 0.388320 -0.043414 0.002633 0.001099 0.000018 14 H 0.388970 -0.042689 -0.000132 0.000416 0.003119 -0.041772 15 H -0.001940 0.000610 -0.000022 0.000001 0.400490 -0.055279 16 H 0.000292 -0.001445 -0.053015 0.398412 0.000000 -0.000009 7 8 9 10 11 12 1 C 0.387427 -0.043397 0.001576 -0.000028 0.002342 -0.037337 2 C -0.044676 0.389153 -0.041362 0.002292 0.000026 0.001916 3 C -0.000586 -0.050803 0.403149 -0.050900 0.000001 -0.000040 4 C 0.001645 -0.000909 -0.045341 0.397234 0.000000 0.000000 5 C -0.001216 0.001810 -0.000001 0.000000 0.396672 -0.041915 6 C -0.047037 -0.002219 -0.000050 0.000001 -0.049111 0.404056 7 H 0.491483 -0.001459 0.000024 -0.000013 -0.000030 0.001770 8 H -0.001459 0.497693 0.002302 -0.000009 -0.000013 0.000037 9 H 0.000024 0.002302 0.462098 -0.002534 0.000000 0.000001 10 H -0.000013 -0.000009 -0.002534 0.464885 0.000000 0.000000 11 H -0.000030 -0.000013 0.000000 0.000000 0.462343 -0.002224 12 H 0.001770 0.000037 0.000001 0.000000 -0.002224 0.449347 13 H 0.003145 -0.024487 -0.002651 -0.000054 -0.000014 0.000105 14 H -0.023846 0.002915 0.000258 -0.000003 -0.000047 -0.002537 15 H 0.000740 0.001395 0.000000 0.000000 -0.021706 0.002209 16 H 0.000414 0.001162 0.002362 -0.022279 0.000000 0.000000 13 14 15 16 1 C -0.046881 0.388970 -0.001940 0.000292 2 C 0.388320 -0.042689 0.000610 -0.001445 3 C -0.043414 -0.000132 -0.000022 -0.053015 4 C 0.002633 0.000416 0.000001 0.398412 5 C 0.001099 0.003119 0.400490 0.000000 6 C 0.000018 -0.041772 -0.055279 -0.000009 7 H 0.003145 -0.023846 0.000740 0.000414 8 H -0.024487 0.002915 0.001395 0.001162 9 H -0.002651 0.000258 0.000000 0.002362 10 H -0.000054 -0.000003 0.000000 -0.022279 11 H -0.000014 -0.000047 -0.021706 0.000000 12 H 0.000105 -0.002537 0.002209 0.000000 13 H 0.503033 -0.001436 0.000041 0.000017 14 H -0.001436 0.499436 0.000033 0.000010 15 H 0.000041 0.000033 0.469358 0.000005 16 H 0.000017 0.000010 0.000005 0.469969 Mulliken atomic charges: 1 1 C -0.449916 2 C -0.442585 3 C -0.217462 4 C -0.421260 5 C -0.415985 6 C -0.225794 7 H 0.232216 8 H 0.226830 9 H 0.220169 10 H 0.211409 11 H 0.211762 12 H 0.224612 13 H 0.220528 14 H 0.217305 15 H 0.204066 16 H 0.204106 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000395 2 C 0.004772 3 C 0.002707 4 C -0.005746 5 C -0.000157 6 C -0.001182 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 841.0667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0402 Y= -0.2220 Z= 0.0615 Tot= 0.2339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3220 YY= -36.9613 ZZ= -41.2547 XY= 0.0126 XZ= -0.9547 YZ= -1.0467 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5240 YY= 1.8847 ZZ= -2.4087 XY= 0.0126 XZ= -0.9547 YZ= -1.0467 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5756 YYY= -0.0415 ZZZ= 0.2166 XYY= -2.2386 XXY= -1.9401 XXZ= 1.1367 XZZ= 1.8104 YZZ= -0.6793 YYZ= -0.2417 XYZ= -4.6717 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -865.4291 YYYY= -129.5214 ZZZZ= -106.1832 XXXY= -3.9734 XXXZ= -23.0160 YYYX= 0.1668 YYYZ= -1.1326 ZZZX= -0.0564 ZZZY= -3.2992 XXYY= -171.7038 XXZZ= -188.2615 YYZZ= -39.3456 XXYZ= -4.8988 YYXZ= -1.5630 ZZXY= 0.5754 N-N= 2.151411546414D+02 E-N=-9.684973232565D+02 KE= 2.312857216504D+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 0.005504640 0.007834856 0.004014665 2 6 0.007723411 -0.011646976 -0.001062780 3 6 -0.003732544 0.005910669 -0.005770078 4 6 -0.002009280 -0.000986140 0.000010425 5 6 -0.001479206 0.000188999 0.000639505 6 6 -0.002380708 -0.002237762 -0.002907618 7 1 0.000918255 0.001500223 -0.000079749 8 1 -0.003836623 0.001244173 0.000278210 9 1 0.000882827 0.002326789 0.000956780 10 1 -0.000266979 0.000571148 0.000419120 11 1 0.000212069 0.000025302 0.000035705 12 1 -0.001235317 -0.001279796 0.000398390 13 1 0.000201196 0.000127982 0.001201045 14 1 0.000474719 -0.001402594 0.000227616 15 1 -0.000306095 -0.000156472 0.000463992 16 1 -0.000670364 -0.002020401 0.001174773 ------------------------------------------------------------------- Cartesian Forces: Max 0.011646976 RMS 0.003074273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013559694 RMS 0.002785351 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 --- 0.00230 0.00560 0.00625 0.01662 0.01698 Eigenvalues --- 0.03191 0.03191 0.03195 0.03195 0.03696 Eigenvalues --- 0.04105 0.05281 0.05404 0.09217 0.09835 Eigenvalues --- 0.12757 0.13154 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21946 0.22000 Eigenvalues --- 0.22001 0.22008 0.28017 0.30796 0.31282 Eigenvalues --- 0.35036 0.35319 0.35350 0.35460 0.36382 Eigenvalues --- 0.36628 0.36645 0.36794 0.36804 0.36886 Eigenvalues --- 0.62773 0.62847 RFO step: Lambda=-3.28767711D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07853416 RMS(Int)= 0.00335435 Iteration 2 RMS(Cart)= 0.00421451 RMS(Int)= 0.00023212 Iteration 3 RMS(Cart)= 0.00001392 RMS(Int)= 0.00023191 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023191 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92101 0.00180 0.00000 0.00634 0.00634 2.92735 R2 2.85477 0.00596 0.00000 0.01886 0.01886 2.87362 R3 2.04935 0.00062 0.00000 0.00174 0.00174 2.05109 R4 2.05110 -0.00144 0.00000 -0.00404 -0.00404 2.04706 R5 2.86404 -0.00019 0.00000 -0.00060 -0.00060 2.86344 R6 2.05616 -0.00236 0.00000 -0.00668 -0.00668 2.04948 R7 2.05161 -0.00118 0.00000 -0.00330 -0.00330 2.04830 R8 2.48811 -0.00169 0.00000 -0.00268 -0.00268 2.48543 R9 2.03489 0.00015 0.00000 0.00040 0.00040 2.03529 R10 2.02843 0.00007 0.00000 0.00018 0.00018 2.02861 R11 2.02718 0.00184 0.00000 0.00493 0.00493 2.03211 R12 2.48756 0.00023 0.00000 0.00037 0.00037 2.48793 R13 2.02858 -0.00017 0.00000 -0.00046 -0.00046 2.02811 R14 2.03111 -0.00005 0.00000 -0.00014 -0.00014 2.03097 R15 2.03085 0.00064 0.00000 0.00174 0.00174 2.03259 A1 1.95424 0.00105 0.00000 0.00585 0.00562 1.95986 A2 1.89668 -0.00009 0.00000 0.00919 0.00893 1.90561 A3 1.91076 -0.00114 0.00000 -0.01816 -0.01822 1.89254 A4 1.90619 0.00100 0.00000 0.02207 0.02189 1.92808 A5 1.92471 -0.00080 0.00000 -0.01448 -0.01452 1.91018 A6 1.86907 -0.00005 0.00000 -0.00440 -0.00427 1.86480 A7 2.02192 -0.01356 0.00000 -0.06492 -0.06501 1.95691 A8 1.90190 0.00166 0.00000 0.00197 0.00263 1.90453 A9 1.89333 0.00346 0.00000 0.00427 0.00394 1.89726 A10 1.88197 0.00679 0.00000 0.04398 0.04373 1.92570 A11 1.89858 0.00401 0.00000 0.01115 0.01027 1.90885 A12 1.85966 -0.00158 0.00000 0.00910 0.00861 1.86827 A13 2.22054 -0.00985 0.00000 -0.04389 -0.04419 2.17635 A14 1.99244 0.00712 0.00000 0.03580 0.03549 2.02793 A15 2.06987 0.00275 0.00000 0.00918 0.00888 2.07875 A16 2.11413 0.00121 0.00000 0.00743 0.00743 2.12156 A17 2.14563 -0.00204 0.00000 -0.01252 -0.01252 2.13311 A18 2.02342 0.00083 0.00000 0.00509 0.00509 2.02851 A19 2.12524 -0.00008 0.00000 -0.00052 -0.00053 2.12471 A20 2.12885 0.00043 0.00000 0.00265 0.00263 2.13149 A21 2.02909 -0.00035 0.00000 -0.00214 -0.00216 2.02694 A22 2.16972 0.00138 0.00000 0.00629 0.00616 2.17587 A23 2.02281 0.00103 0.00000 0.00757 0.00744 2.03025 A24 2.09051 -0.00240 0.00000 -0.01337 -0.01351 2.07700 D1 3.14159 -0.00179 0.00000 -0.04546 -0.04544 3.09615 D2 -1.01659 -0.00111 0.00000 -0.03177 -0.03164 -1.04822 D3 1.00146 -0.00022 0.00000 -0.01763 -0.01781 0.98365 D4 -1.03449 0.00006 0.00000 -0.00800 -0.00794 -1.04243 D5 1.09052 0.00074 0.00000 0.00568 0.00586 1.09638 D6 3.10856 0.00163 0.00000 0.01983 0.01969 3.12825 D7 1.00145 -0.00068 0.00000 -0.01817 -0.01816 0.98329 D8 3.12646 -0.00001 0.00000 -0.00448 -0.00437 3.12209 D9 -1.13869 0.00088 0.00000 0.00967 0.00946 -1.12922 D10 1.07582 0.00172 0.00000 0.09521 0.09535 1.17117 D11 -2.04711 0.00111 0.00000 0.06430 0.06430 -1.98281 D12 -1.02575 0.00049 0.00000 0.06509 0.06503 -0.96072 D13 2.13450 -0.00012 0.00000 0.03418 0.03398 2.16848 D14 -3.07517 0.00042 0.00000 0.06573 0.06586 -3.00932 D15 0.08508 -0.00019 0.00000 0.03482 0.03481 0.11989 D16 1.36851 0.00014 0.00000 0.05057 0.05008 1.41860 D17 -1.80141 0.00105 0.00000 0.09776 0.09750 -1.70391 D18 -0.76708 0.00202 0.00000 0.05846 0.05893 -0.70816 D19 2.34618 0.00294 0.00000 0.10565 0.10634 2.45252 D20 -2.77731 -0.00176 0.00000 0.01885 0.01854 -2.75877 D21 0.33595 -0.00085 0.00000 0.06604 0.06595 0.40190 D22 3.11450 0.00113 0.00000 0.04267 0.04250 -3.12618 D23 -0.02444 0.00112 0.00000 0.04229 0.04213 0.01769 D24 0.00235 0.00013 0.00000 -0.00670 -0.00653 -0.00418 D25 -3.13659 0.00012 0.00000 -0.00707 -0.00691 3.13968 D26 -3.12937 -0.00033 0.00000 -0.01583 -0.01572 3.13809 D27 -0.00712 0.00035 0.00000 0.01642 0.01632 0.00920 D28 0.01383 0.00003 0.00000 -0.00568 -0.00558 0.00826 D29 3.13609 0.00071 0.00000 0.02657 0.02646 -3.12064 Item Value Threshold Converged? Maximum Force 0.013560 0.000450 NO RMS Force 0.002785 0.000300 NO Maximum Displacement 0.253509 0.001800 NO RMS Displacement 0.078861 0.001200 NO Predicted change in Energy=-1.771955D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452899 -0.602193 0.657803 2 6 0 0.693656 -1.126471 -0.242320 3 6 0 1.777427 -0.087808 -0.448850 4 6 0 2.742356 0.167824 0.407542 5 6 0 -1.457787 -2.767086 1.449484 6 6 0 -1.572782 -1.618663 0.816068 7 1 0 -0.048631 -0.328762 1.627276 8 1 0 1.111265 -2.023889 0.200925 9 1 0 1.723078 0.480863 -1.361893 10 1 0 3.477513 0.926188 0.215652 11 1 0 -2.281808 -3.449287 1.535601 12 1 0 -2.520773 -1.355477 0.381372 13 1 0 0.279487 -1.409786 -1.203086 14 1 0 -0.848386 0.304185 0.215636 15 1 0 -0.540020 -3.071673 1.918532 16 1 0 2.842949 -0.367777 1.334573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549089 0.000000 3 C 2.542366 1.515268 0.000000 4 C 3.296242 2.508923 1.315235 0.000000 5 C 2.514622 3.191007 4.609644 5.228819 0.000000 6 C 1.520656 2.549348 3.894539 4.688160 1.316555 7 H 1.085392 2.163959 2.775400 3.086091 2.821835 8 H 2.162537 1.084538 2.148113 2.739846 2.951487 9 H 3.160231 2.212844 1.077028 2.065870 5.345178 10 H 4.240234 3.488985 2.088072 1.073496 6.286478 11 H 3.495909 4.172512 5.631605 6.292713 1.073231 12 H 2.218097 3.282375 4.557497 5.479202 2.064811 13 H 2.156734 1.083916 2.135490 3.338966 3.449132 14 H 1.083256 2.152764 2.736803 3.598450 3.365481 15 H 2.774051 3.158329 4.458532 4.852981 1.074745 16 H 3.372771 2.771583 2.096263 1.075349 4.926075 6 7 8 9 10 6 C 0.000000 7 H 2.155212 0.000000 8 H 2.783293 2.500658 0.000000 9 H 4.473726 3.567854 3.015046 0.000000 10 H 5.687025 4.000160 3.781839 2.401042 0.000000 11 H 2.090845 3.838379 3.914852 6.315114 7.352335 12 H 1.075599 2.952610 3.697437 4.941801 6.419727 13 H 2.748002 3.047494 1.743624 2.384057 4.206776 14 H 2.140704 1.741539 3.043087 3.021960 4.370388 15 H 2.096012 2.801759 2.602838 5.338850 5.918046 16 H 4.618684 2.906619 2.650772 3.040597 1.824556 11 12 13 14 15 11 H 0.000000 12 H 2.402788 0.000000 13 H 4.268513 3.217905 0.000000 14 H 4.229133 2.361954 2.494507 0.000000 15 H 1.822925 3.038351 3.630146 3.793596 0.000000 16 H 5.983247 5.536574 3.754575 3.915291 4.369959 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.472986 -0.478057 -0.563425 2 6 0 0.446763 -0.181642 0.647308 3 6 0 1.914221 -0.323677 0.297409 4 6 0 2.632266 0.597568 -0.307208 5 6 0 -2.576125 0.706516 0.141495 6 6 0 -1.947607 -0.398555 -0.200701 7 1 0 -0.241430 0.215608 -1.365476 8 1 0 0.241581 0.818614 1.012837 9 1 0 2.376249 -1.261281 0.557058 10 1 0 3.667113 0.437795 -0.543767 11 1 0 -3.621176 0.709059 0.385803 12 1 0 -2.499834 -1.320555 -0.243997 13 1 0 0.199915 -0.869335 1.447944 14 1 0 -0.245208 -1.471024 -0.931636 15 1 0 -2.078053 1.658000 0.182481 16 1 0 2.221644 1.550198 -0.590513 --------------------------------------------------------------------- Rotational constants (GHZ): 10.4550230 1.5573762 1.5078328 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 215.2443444354 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) = -231.687677910 A.U. after 13 cycles Convg = 0.2986D-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 -0.001963113 0.001759752 0.000417445 2 6 0.002157438 -0.002920690 -0.001856298 3 6 -0.001409512 0.000847173 -0.001050433 4 6 0.001573081 -0.000058605 0.000784443 5 6 0.000269733 0.000687818 0.000799415 6 6 -0.000170085 0.001098667 0.001293685 7 1 0.000281673 -0.001480909 -0.000776298 8 1 0.000115493 0.001140641 0.000596308 9 1 -0.000761854 -0.000008761 0.000864540 10 1 -0.000024688 0.000182973 0.000597974 11 1 0.000058322 -0.000262584 -0.000351738 12 1 0.000474683 -0.000332550 -0.001394183 13 1 -0.000507458 -0.000650258 0.000269475 14 1 -0.000417570 0.000658255 0.000278049 15 1 0.000273650 -0.000079001 0.000024165 16 1 0.000050207 -0.000581920 -0.000496549 ------------------------------------------------------------------- Cartesian Forces: Max 0.002920690 RMS 0.000974670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002340006 RMS 0.000725918 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= -2.01D-03 DEPred=-1.77D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 2.77D-01 DXNew= 5.0454D-01 8.3076D-01 Trust test= 1.13D+00 RLast= 2.77D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00450 0.00606 0.01640 0.01765 Eigenvalues --- 0.03126 0.03192 0.03195 0.03207 0.04071 Eigenvalues --- 0.04368 0.05312 0.05455 0.09147 0.09253 Eigenvalues --- 0.12787 0.13007 0.15751 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16308 0.19986 0.21949 Eigenvalues --- 0.21982 0.22655 0.28033 0.30794 0.32328 Eigenvalues --- 0.34978 0.35320 0.35390 0.35719 0.36446 Eigenvalues --- 0.36632 0.36652 0.36796 0.36804 0.36989 Eigenvalues --- 0.62846 0.63179 RFO step: Lambda=-1.13317696D-03 EMin= 2.30584014D-03 Quartic linear search produced a step of 0.25759. Iteration 1 RMS(Cart)= 0.09672447 RMS(Int)= 0.00556788 Iteration 2 RMS(Cart)= 0.00721621 RMS(Int)= 0.00010555 Iteration 3 RMS(Cart)= 0.00002529 RMS(Int)= 0.00010476 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92735 0.00175 0.00163 0.00780 0.00944 2.93679 R2 2.87362 -0.00137 0.00486 -0.00468 0.00017 2.87380 R3 2.05109 -0.00096 0.00045 -0.00324 -0.00279 2.04830 R4 2.04706 0.00059 -0.00104 0.00189 0.00085 2.04791 R5 2.86344 -0.00024 -0.00016 -0.00099 -0.00114 2.86230 R6 2.04948 -0.00066 -0.00172 -0.00252 -0.00424 2.04524 R7 2.04830 0.00013 -0.00085 0.00031 -0.00054 2.04777 R8 2.48543 0.00166 -0.00069 0.00313 0.00244 2.48787 R9 2.03529 -0.00070 0.00010 -0.00233 -0.00222 2.03306 R10 2.02861 0.00001 0.00005 0.00002 0.00007 2.02869 R11 2.03211 -0.00013 0.00127 -0.00027 0.00100 2.03312 R12 2.48793 -0.00002 0.00009 -0.00003 0.00006 2.48799 R13 2.02811 0.00009 -0.00012 0.00029 0.00018 2.02829 R14 2.03097 0.00027 -0.00004 0.00088 0.00085 2.03182 R15 2.03259 0.00006 0.00045 0.00027 0.00072 2.03331 A1 1.95986 -0.00033 0.00145 -0.00321 -0.00183 1.95804 A2 1.90561 -0.00025 0.00230 -0.00682 -0.00460 1.90101 A3 1.89254 0.00031 -0.00469 0.00600 0.00129 1.89383 A4 1.92808 -0.00010 0.00564 -0.00630 -0.00073 1.92735 A5 1.91018 0.00017 -0.00374 0.00486 0.00111 1.91129 A6 1.86480 0.00023 -0.00110 0.00619 0.00513 1.86993 A7 1.95691 -0.00234 -0.01675 -0.01697 -0.03378 1.92313 A8 1.90453 0.00107 0.00068 0.00494 0.00581 1.91034 A9 1.89726 -0.00027 0.00101 -0.00481 -0.00381 1.89345 A10 1.92570 0.00015 0.01126 -0.00231 0.00876 1.93446 A11 1.90885 0.00158 0.00264 0.01388 0.01606 1.92491 A12 1.86827 -0.00009 0.00222 0.00628 0.00824 1.87651 A13 2.17635 -0.00137 -0.01138 -0.00907 -0.02057 2.15577 A14 2.02793 0.00027 0.00914 0.00173 0.01075 2.03868 A15 2.07875 0.00110 0.00229 0.00727 0.00944 2.08819 A16 2.12156 0.00090 0.00191 0.00709 0.00899 2.13055 A17 2.13311 -0.00085 -0.00322 -0.00682 -0.01005 2.12306 A18 2.02851 -0.00006 0.00131 -0.00028 0.00102 2.02953 A19 2.12471 0.00006 -0.00014 0.00045 0.00028 2.12499 A20 2.13149 -0.00007 0.00068 -0.00041 0.00024 2.13172 A21 2.02694 0.00002 -0.00056 0.00012 -0.00047 2.02647 A22 2.17587 -0.00109 0.00159 -0.00575 -0.00431 2.17156 A23 2.03025 0.00021 0.00192 0.00076 0.00253 2.03278 A24 2.07700 0.00089 -0.00348 0.00537 0.00175 2.07875 D1 3.09615 0.00057 -0.01170 0.01756 0.00590 3.10206 D2 -1.04822 -0.00006 -0.00815 0.00671 -0.00138 -1.04961 D3 0.98365 0.00026 -0.00459 0.01425 0.00954 0.99319 D4 -1.04243 0.00004 -0.00204 0.00247 0.00049 -1.04193 D5 1.09638 -0.00059 0.00151 -0.00838 -0.00679 1.08959 D6 3.12825 -0.00027 0.00507 -0.00084 0.00413 3.13238 D7 0.98329 0.00034 -0.00468 0.00943 0.00480 0.98809 D8 3.12209 -0.00028 -0.00112 -0.00141 -0.00248 3.11961 D9 -1.12922 0.00004 0.00244 0.00613 0.00844 -1.12078 D10 1.17117 -0.00001 0.02456 0.05882 0.08342 1.25459 D11 -1.98281 0.00051 0.01656 0.09451 0.11108 -1.87173 D12 -0.96072 0.00061 0.01675 0.07438 0.09111 -0.86961 D13 2.16848 0.00113 0.00875 0.11007 0.11877 2.28726 D14 -3.00932 0.00029 0.01696 0.06762 0.08461 -2.92470 D15 0.11989 0.00081 0.00897 0.10331 0.11227 0.23216 D16 1.41860 0.00093 0.01290 0.12518 0.13801 1.55661 D17 -1.70391 0.00100 0.02511 0.12935 0.15445 -1.54946 D18 -0.70816 0.00107 0.01518 0.13218 0.14756 -0.56060 D19 2.45252 0.00114 0.02739 0.13635 0.16400 2.61652 D20 -2.75877 0.00014 0.00477 0.11755 0.12211 -2.63666 D21 0.40190 0.00022 0.01699 0.12172 0.13855 0.54045 D22 -3.12618 0.00040 0.01095 0.01528 0.02618 -3.10000 D23 0.01769 0.00060 0.01085 0.02280 0.03361 0.05129 D24 -0.00418 0.00031 -0.00168 0.01093 0.00930 0.00511 D25 3.13968 0.00051 -0.00178 0.01846 0.01672 -3.12678 D26 3.13809 0.00063 -0.00405 0.03205 0.02802 -3.11707 D27 0.00920 0.00011 0.00420 -0.00450 -0.00032 0.00888 D28 0.00826 0.00018 -0.00144 0.01534 0.01393 0.02218 D29 -3.12064 -0.00034 0.00682 -0.02120 -0.01441 -3.13505 Item Value Threshold Converged? Maximum Force 0.002340 0.000450 NO RMS Force 0.000726 0.000300 NO Maximum Displacement 0.332679 0.001800 NO RMS Displacement 0.096388 0.001200 NO Predicted change in Energy=-7.785426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.462047 -0.605262 0.630726 2 6 0 0.702765 -1.123702 -0.257870 3 6 0 1.750401 -0.043265 -0.429100 4 6 0 2.765765 0.121537 0.392555 5 6 0 -1.465285 -2.734849 1.507108 6 6 0 -1.568049 -1.637199 0.787377 7 1 0 -0.066517 -0.324480 1.600048 8 1 0 1.132848 -2.009115 0.192060 9 1 0 1.619102 0.633342 -1.255185 10 1 0 3.474320 0.918723 0.270406 11 1 0 -2.266682 -3.446054 1.570145 12 1 0 -2.482859 -1.444342 0.254775 13 1 0 0.298362 -1.411031 -1.221281 14 1 0 -0.866355 0.292745 0.178470 15 1 0 -0.576451 -2.973040 2.063236 16 1 0 2.935328 -0.543823 1.220844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554082 0.000000 3 C 2.516744 1.514664 0.000000 4 C 3.317188 2.495926 1.316526 0.000000 5 C 2.511906 3.226668 4.618892 5.225223 0.000000 6 C 1.520748 2.552022 3.877184 4.693717 1.316589 7 H 1.083913 2.163889 2.738196 3.111076 2.788381 8 H 2.169544 1.082296 2.152157 2.691894 3.001056 9 H 3.069525 2.218449 1.075850 2.071673 5.337454 10 H 4.236431 3.483116 2.094427 1.073534 6.267194 11 H 3.494183 4.189579 5.631422 6.280123 1.073324 12 H 2.220151 3.242501 4.511229 5.478961 2.066205 13 H 2.158105 1.083633 2.146335 3.322847 3.508141 14 H 1.083705 2.158438 2.707297 3.642450 3.360107 15 H 2.769756 3.231715 4.495505 4.851598 1.075193 16 H 3.448793 2.739926 2.092110 1.075880 4.924219 6 7 8 9 10 6 C 0.000000 7 H 2.153663 0.000000 8 H 2.790621 2.501780 0.000000 9 H 4.414221 3.451245 3.051810 0.000000 10 H 5.676749 3.981335 3.749782 2.418824 0.000000 11 H 2.091117 3.819142 3.939634 6.302641 7.328008 12 H 1.075981 2.983715 3.660087 4.839714 6.408767 13 H 2.751245 3.045264 1.746884 2.434125 4.211840 14 H 2.141921 1.744016 3.048861 2.889441 4.386544 15 H 2.096558 2.736686 2.711486 5.370137 5.896509 16 H 4.654435 3.033642 2.540553 3.041199 1.825619 11 12 13 14 15 11 H 0.000000 12 H 2.404949 0.000000 13 H 4.302653 3.148815 0.000000 14 H 4.228036 2.374105 2.493737 0.000000 15 H 1.823118 3.040040 3.740752 3.781765 0.000000 16 H 5.967065 5.576824 3.697244 4.029787 4.352392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478498 -0.486810 -0.550255 2 6 0 0.462361 -0.199229 0.652763 3 6 0 1.909540 -0.352798 0.232888 4 6 0 2.631327 0.630951 -0.261583 5 6 0 -2.580321 0.723538 0.103247 6 6 0 -1.946931 -0.399163 -0.164645 7 1 0 -0.254140 0.212975 -1.347019 8 1 0 0.273966 0.798591 1.027231 9 1 0 2.339305 -1.334954 0.323027 10 1 0 3.644292 0.487162 -0.586703 11 1 0 -3.613742 0.733769 0.393008 12 1 0 -2.481965 -1.330385 -0.099064 13 1 0 0.225903 -0.896138 1.448166 14 1 0 -0.261833 -1.479636 -0.926779 15 1 0 -2.095108 1.681387 0.047274 16 1 0 2.238455 1.628296 -0.353632 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3900783 1.5654642 1.4999425 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 215.2307791639 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) = -231.688754959 A.U. after 12 cycles Convg = 0.7627D-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 -0.003091070 -0.001366905 0.000691852 2 6 -0.001425449 0.003010568 -0.001715665 3 6 0.001541477 -0.002285382 0.001418478 4 6 0.001323479 -0.000471801 -0.000812023 5 6 0.000200986 0.000179008 0.000375404 6 6 0.000844647 0.000485465 -0.000513200 7 1 0.000663055 -0.001006441 -0.000216549 8 1 0.000517235 0.000430849 0.001248832 9 1 -0.001434334 0.000329177 0.000520331 10 1 -0.000046228 -0.000120041 -0.000043105 11 1 -0.000124015 0.000051480 0.000205398 12 1 0.000670637 -0.000155830 -0.000861698 13 1 0.000444009 -0.000604345 -0.000625774 14 1 -0.000023694 0.000552879 0.000381875 15 1 0.000014440 0.000369953 0.000149715 16 1 -0.000075176 0.000601364 -0.000203868 ------------------------------------------------------------------- Cartesian Forces: Max 0.003091070 RMS 0.001008604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003306458 RMS 0.000785324 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 2 3 DE= -1.08D-03 DEPred=-7.79D-04 R= 1.38D+00 SS= 1.41D+00 RLast= 4.40D-01 DXNew= 8.4853D-01 1.3194D+00 Trust test= 1.38D+00 RLast= 4.40D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00110 0.00234 0.00607 0.01666 0.01830 Eigenvalues --- 0.03181 0.03192 0.03195 0.03434 0.04275 Eigenvalues --- 0.04427 0.05446 0.05513 0.08999 0.09242 Eigenvalues --- 0.12772 0.13109 0.15956 0.15998 0.16000 Eigenvalues --- 0.16000 0.16154 0.16217 0.21885 0.21974 Eigenvalues --- 0.22103 0.27908 0.29826 0.30965 0.33715 Eigenvalues --- 0.35182 0.35375 0.35611 0.35937 0.36499 Eigenvalues --- 0.36644 0.36689 0.36795 0.36812 0.37445 Eigenvalues --- 0.62849 0.63258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.05200270D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.45023 -1.45023 Iteration 1 RMS(Cart)= 0.15094768 RMS(Int)= 0.15430585 Iteration 2 RMS(Cart)= 0.15470827 RMS(Int)= 0.07367613 Iteration 3 RMS(Cart)= 0.11941962 RMS(Int)= 0.01043279 Iteration 4 RMS(Cart)= 0.01546482 RMS(Int)= 0.00034620 Iteration 5 RMS(Cart)= 0.00017263 RMS(Int)= 0.00032547 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00032547 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93679 0.00046 0.01369 0.01386 0.02755 2.96434 R2 2.87380 -0.00187 0.00025 -0.00489 -0.00464 2.86915 R3 2.04830 -0.00021 -0.00405 -0.00254 -0.00659 2.04171 R4 2.04791 0.00031 0.00123 0.00067 0.00190 2.04981 R5 2.86230 -0.00058 -0.00166 -0.00575 -0.00741 2.85489 R6 2.04524 0.00037 -0.00614 -0.00377 -0.00992 2.03532 R7 2.04777 0.00055 -0.00078 0.00177 0.00099 2.04876 R8 2.48787 0.00027 0.00354 0.00139 0.00493 2.49280 R9 2.03306 -0.00002 -0.00323 -0.00147 -0.00470 2.02836 R10 2.02869 -0.00011 0.00010 -0.00062 -0.00052 2.02817 R11 2.03312 -0.00054 0.00146 -0.00038 0.00108 2.03420 R12 2.48799 -0.00009 0.00009 -0.00013 -0.00004 2.48795 R13 2.02829 0.00007 0.00025 0.00036 0.00061 2.02890 R14 2.03182 0.00001 0.00123 0.00057 0.00180 2.03362 R15 2.03331 -0.00017 0.00105 0.00025 0.00129 2.03460 A1 1.95804 -0.00080 -0.00265 -0.00958 -0.01228 1.94575 A2 1.90101 -0.00002 -0.00667 -0.00572 -0.01239 1.88862 A3 1.89383 0.00010 0.00187 -0.00672 -0.00482 1.88901 A4 1.92735 0.00024 -0.00105 0.00942 0.00819 1.93555 A5 1.91129 0.00044 0.00161 0.00363 0.00514 1.91643 A6 1.86993 0.00007 0.00743 0.00955 0.01691 1.88684 A7 1.92313 0.00331 -0.04898 -0.01833 -0.06760 1.85553 A8 1.91034 -0.00091 0.00843 -0.00677 0.00158 1.91192 A9 1.89345 -0.00074 -0.00552 0.00058 -0.00438 1.88907 A10 1.93446 -0.00141 0.01271 0.00297 0.01451 1.94897 A11 1.92491 -0.00096 0.02329 0.01068 0.03277 1.95767 A12 1.87651 0.00065 0.01195 0.01147 0.02264 1.89915 A13 2.15577 0.00252 -0.02984 -0.00900 -0.03924 2.11653 A14 2.03868 -0.00218 0.01559 -0.00266 0.01253 2.05121 A15 2.08819 -0.00034 0.01369 0.01093 0.02420 2.11239 A16 2.13055 -0.00016 0.01304 0.00756 0.02058 2.15114 A17 2.12306 0.00029 -0.01457 -0.00891 -0.02350 2.09956 A18 2.02953 -0.00012 0.00148 0.00143 0.00290 2.03243 A19 2.12499 0.00022 0.00041 0.00331 0.00367 2.12866 A20 2.13172 -0.00038 0.00034 -0.00438 -0.00409 2.12764 A21 2.02647 0.00017 -0.00068 0.00113 0.00040 2.02687 A22 2.17156 -0.00079 -0.00625 -0.00872 -0.01526 2.15630 A23 2.03278 -0.00005 0.00367 0.00305 0.00643 2.03920 A24 2.07875 0.00084 0.00253 0.00579 0.00802 2.08677 D1 3.10206 0.00027 0.00856 -0.05265 -0.04400 3.05806 D2 -1.04961 0.00005 -0.00200 -0.06527 -0.06706 -1.11666 D3 0.99319 -0.00010 0.01384 -0.05496 -0.04152 0.95167 D4 -1.04193 0.00003 0.00072 -0.05110 -0.05021 -1.09215 D5 1.08959 -0.00019 -0.00985 -0.06372 -0.07327 1.01632 D6 3.13238 -0.00034 0.00599 -0.05341 -0.04773 3.08465 D7 0.98809 0.00015 0.00697 -0.04654 -0.03948 0.94861 D8 3.11961 -0.00006 -0.00360 -0.05915 -0.06254 3.05707 D9 -1.12078 -0.00022 0.01224 -0.04885 -0.03700 -1.15778 D10 1.25459 0.00061 0.12098 0.34833 0.46930 1.72389 D11 -1.87173 0.00054 0.16109 0.33916 0.50023 -1.37150 D12 -0.86961 0.00101 0.13213 0.35559 0.48780 -0.38181 D13 2.28726 0.00095 0.17225 0.34642 0.51873 2.80598 D14 -2.92470 0.00052 0.12271 0.33609 0.45875 -2.46595 D15 0.23216 0.00045 0.16282 0.32692 0.48968 0.72184 D16 1.55661 0.00062 0.20015 0.39359 0.59416 2.15076 D17 -1.54946 0.00054 0.22399 0.41738 0.64163 -0.90783 D18 -0.56060 0.00049 0.21399 0.41240 0.62691 0.06631 D19 2.61652 0.00041 0.23784 0.43619 0.67438 -2.99228 D20 -2.63666 0.00120 0.17709 0.38943 0.56583 -2.07083 D21 0.54045 0.00111 0.20093 0.41322 0.61330 1.15375 D22 -3.10000 -0.00009 0.03797 0.02862 0.06670 -3.03330 D23 0.05129 -0.00027 0.04874 0.01958 0.06843 0.11972 D24 0.00511 -0.00003 0.01348 0.00391 0.01728 0.02239 D25 -3.12678 -0.00021 0.02425 -0.00513 0.01901 -3.10777 D26 -3.11707 -0.00023 0.04064 -0.01098 0.02967 -3.08740 D27 0.00888 -0.00017 -0.00047 -0.00161 -0.00208 0.00680 D28 0.02218 0.00022 0.02020 0.01992 0.04013 0.06232 D29 -3.13505 0.00028 -0.02090 0.02929 0.00838 -3.12667 Item Value Threshold Converged? Maximum Force 0.003306 0.000450 NO RMS Force 0.000785 0.000300 NO Maximum Displacement 1.435805 0.001800 NO RMS Displacement 0.410094 0.001200 NO Predicted change in Energy=-2.164561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480834 -0.677736 0.620412 2 6 0 0.778848 -1.098769 -0.214233 3 6 0 1.678826 0.113583 -0.265089 4 6 0 2.924454 0.060194 0.165815 5 6 0 -1.666827 -2.622337 1.649878 6 6 0 -1.523892 -1.780684 0.647609 7 1 0 -0.155786 -0.429935 1.620540 8 1 0 1.263775 -1.934319 0.261931 9 1 0 1.245469 1.039734 -0.591514 10 1 0 3.560777 0.921729 0.234646 11 1 0 -2.380724 -3.423756 1.621665 12 1 0 -2.141135 -1.887671 -0.228047 13 1 0 0.446315 -1.403007 -1.200265 14 1 0 -0.902129 0.215501 0.171819 15 1 0 -1.079590 -2.542105 2.548100 16 1 0 3.357100 -0.880234 0.461049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.568662 0.000000 3 C 2.464635 1.510743 0.000000 4 C 3.513856 2.468047 1.319135 0.000000 5 C 2.499571 3.431835 4.727129 5.520714 0.000000 6 C 1.518290 2.551547 3.831275 4.838258 1.316568 7 H 1.080424 2.165010 2.686411 3.441559 2.662843 8 H 2.179718 1.077047 2.154976 2.597148 3.314845 9 H 2.720035 2.221097 1.073363 2.086154 5.188070 10 H 4.363682 3.467424 2.108216 1.073259 6.472335 11 H 3.486075 4.331164 5.705485 6.511707 1.073647 12 H 2.222707 3.024708 4.312597 5.441461 2.071546 13 H 2.168060 1.084158 2.166491 3.185640 3.751726 14 H 1.084711 2.168415 2.619657 3.829738 3.289794 15 H 2.747793 3.628704 4.751376 5.336630 1.076145 16 H 3.846575 2.674162 2.081238 1.076453 5.448677 6 7 8 9 10 6 C 0.000000 7 H 2.154723 0.000000 8 H 2.818411 2.474700 0.000000 9 H 4.142408 3.002769 3.094139 0.000000 10 H 5.772991 4.190529 3.665238 2.461121 0.000000 11 H 2.093474 3.730056 4.165294 6.161995 7.490560 12 H 1.076666 3.079591 3.440301 4.491202 6.373273 13 H 2.727451 3.044065 1.757427 2.641251 4.142854 14 H 2.144230 1.752828 3.053029 2.423678 4.518875 15 H 2.095002 2.484964 3.329765 5.300250 6.235641 16 H 4.966859 3.726601 2.352180 3.041900 1.827515 11 12 13 14 15 11 H 0.000000 12 H 2.416278 0.000000 13 H 4.476479 2.806244 0.000000 14 H 4.187182 2.473533 2.514057 0.000000 15 H 1.824429 3.043379 4.204304 3.644530 0.000000 16 H 6.382723 5.632084 3.392038 4.407416 5.177047 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539400 -0.476978 -0.468639 2 6 0 0.537462 -0.119084 0.614403 3 6 0 1.882675 -0.372721 -0.024670 4 6 0 2.792345 0.579103 -0.106217 5 6 0 -2.727594 0.669903 -0.088736 6 6 0 -1.946834 -0.374723 0.091609 7 1 0 -0.409173 0.190918 -1.307848 8 1 0 0.424608 0.910980 0.908108 9 1 0 2.042855 -1.331631 -0.479579 10 1 0 3.718223 0.464353 -0.636754 11 1 0 -3.700755 0.736322 0.359887 12 1 0 -2.288356 -1.194348 0.700531 13 1 0 0.370488 -0.749828 1.480243 14 1 0 -0.352858 -1.489132 -0.811193 15 1 0 -2.429877 1.503587 -0.700639 16 1 0 2.632922 1.525784 0.380742 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8158493 1.4715907 1.4174378 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 214.0969254009 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) = -231.689202976 A.U. after 13 cycles Convg = 0.5568D-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 -0.003371668 -0.010782731 -0.005198829 2 6 -0.017716340 0.016508990 -0.000129309 3 6 0.014883240 -0.011337410 0.004672609 4 6 -0.000457995 0.001815390 -0.002570526 5 6 -0.001472865 -0.000286427 0.001204163 6 6 0.004902601 0.001108016 0.003202987 7 1 -0.000612053 -0.000141436 0.002229375 8 1 0.002323881 -0.001740461 0.000803760 9 1 -0.001306027 0.000318022 -0.001014311 10 1 -0.000060941 0.000268411 -0.002704910 11 1 -0.000415288 0.000409951 0.000158544 12 1 0.001674423 0.000769187 -0.000710276 13 1 0.001494206 0.000322553 -0.001900250 14 1 -0.000225736 0.000320354 0.000421351 15 1 0.000044567 -0.000201686 -0.001237861 16 1 0.000315993 0.002649275 0.002773484 ------------------------------------------------------------------- Cartesian Forces: Max 0.017716340 RMS 0.005028899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018436279 RMS 0.003682500 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.48D-04 DEPred=-2.16D-03 R= 2.07D-01 Trust test= 2.07D-01 RLast= 1.95D+00 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.00244 0.00634 0.01709 0.01837 Eigenvalues --- 0.03192 0.03194 0.03271 0.03457 0.04483 Eigenvalues --- 0.04778 0.05515 0.05731 0.08395 0.09104 Eigenvalues --- 0.12631 0.12726 0.15990 0.15997 0.16000 Eigenvalues --- 0.16018 0.16169 0.16184 0.21952 0.21987 Eigenvalues --- 0.22348 0.27884 0.30928 0.31012 0.34470 Eigenvalues --- 0.35243 0.35375 0.35605 0.36319 0.36575 Eigenvalues --- 0.36649 0.36789 0.36796 0.36829 0.40097 Eigenvalues --- 0.62851 0.63309 RFO step: Lambda=-1.53818238D-03 EMin= 1.77013342D-03 Quartic linear search produced a step of -0.40808. Iteration 1 RMS(Cart)= 0.11468487 RMS(Int)= 0.00921940 Iteration 2 RMS(Cart)= 0.01214838 RMS(Int)= 0.00014530 Iteration 3 RMS(Cart)= 0.00013652 RMS(Int)= 0.00008722 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96434 -0.00275 -0.01124 0.00056 -0.01069 2.95365 R2 2.86915 -0.00451 0.00190 -0.00697 -0.00507 2.86408 R3 2.04171 0.00185 0.00269 0.00093 0.00362 2.04533 R4 2.04981 0.00018 -0.00078 0.00078 0.00001 2.04981 R5 2.85489 0.00288 0.00302 0.00430 0.00732 2.86221 R6 2.03532 0.00275 0.00405 0.00139 0.00544 2.04076 R7 2.04876 0.00118 -0.00040 0.00126 0.00085 2.04961 R8 2.49280 -0.00120 -0.00201 0.00057 -0.00144 2.49136 R9 2.02836 0.00111 0.00192 0.00016 0.00208 2.03044 R10 2.02817 0.00001 0.00021 0.00009 0.00030 2.02847 R11 2.03420 -0.00143 -0.00044 -0.00129 -0.00173 2.03247 R12 2.48795 0.00035 0.00002 0.00033 0.00035 2.48830 R13 2.02890 -0.00003 -0.00025 0.00005 -0.00020 2.02870 R14 2.03362 -0.00102 -0.00073 -0.00089 -0.00163 2.03199 R15 2.03460 -0.00046 -0.00053 -0.00017 -0.00070 2.03390 A1 1.94575 -0.00027 0.00501 -0.00097 0.00406 1.94981 A2 1.88862 0.00146 0.00506 0.00346 0.00853 1.89715 A3 1.88901 -0.00016 0.00197 0.00145 0.00340 1.89242 A4 1.93555 -0.00135 -0.00334 -0.00764 -0.01093 1.92461 A5 1.91643 0.00053 -0.00210 0.00203 -0.00006 1.91637 A6 1.88684 -0.00018 -0.00690 0.00197 -0.00494 1.88189 A7 1.85553 0.01844 0.02759 0.02525 0.05282 1.90835 A8 1.91192 -0.00553 -0.00064 -0.00920 -0.00961 1.90231 A9 1.88907 -0.00293 0.00179 0.00237 0.00391 1.89298 A10 1.94897 -0.00613 -0.00592 -0.01263 -0.01833 1.93064 A11 1.95767 -0.00614 -0.01337 -0.00118 -0.01487 1.94280 A12 1.89915 0.00245 -0.00924 -0.00394 -0.01323 1.88592 A13 2.11653 0.01368 0.01601 0.01880 0.03459 2.15113 A14 2.05121 -0.00776 -0.00511 -0.01065 -0.01598 2.03523 A15 2.11239 -0.00578 -0.00988 -0.00600 -0.01609 2.09630 A16 2.15114 -0.00297 -0.00840 -0.00378 -0.01218 2.13896 A17 2.09956 0.00363 0.00959 0.00522 0.01481 2.11438 A18 2.03243 -0.00065 -0.00118 -0.00142 -0.00261 2.02982 A19 2.12866 0.00010 -0.00150 0.00034 -0.00118 2.12747 A20 2.12764 -0.00038 0.00167 -0.00080 0.00084 2.12848 A21 2.02687 0.00028 -0.00016 0.00053 0.00035 2.02722 A22 2.15630 0.00309 0.00623 0.00470 0.01098 2.16728 A23 2.03920 -0.00325 -0.00262 -0.00746 -0.01004 2.02917 A24 2.08677 0.00017 -0.00327 0.00255 -0.00067 2.08610 D1 3.05806 0.00097 0.01796 0.03297 0.05104 3.10910 D2 -1.11666 0.00142 0.02736 0.02763 0.05495 -1.06171 D3 0.95167 -0.00048 0.01694 0.01904 0.03593 0.98760 D4 -1.09215 0.00010 0.02049 0.02514 0.04572 -1.04642 D5 1.01632 0.00055 0.02990 0.01980 0.04963 1.06595 D6 3.08465 -0.00135 0.01948 0.01121 0.03061 3.11526 D7 0.94861 0.00059 0.01611 0.03011 0.04633 0.99494 D8 3.05707 0.00104 0.02552 0.02476 0.05024 3.10732 D9 -1.15778 -0.00086 0.01510 0.01618 0.03122 -1.12655 D10 1.72389 0.00094 -0.19151 0.10532 -0.08621 1.63768 D11 -1.37150 0.00055 -0.20413 0.11053 -0.09360 -1.46510 D12 -0.38181 0.00019 -0.19906 0.10680 -0.09228 -0.47409 D13 2.80598 -0.00020 -0.21168 0.11201 -0.09967 2.70632 D14 -2.46595 0.00092 -0.18721 0.10786 -0.07935 -2.54530 D15 0.72184 0.00052 -0.19983 0.11307 -0.08674 0.63510 D16 2.15076 -0.00105 -0.24246 0.06232 -0.18027 1.97049 D17 -0.90783 -0.00260 -0.26183 0.03354 -0.22839 -1.13622 D18 0.06631 -0.00236 -0.25583 0.06487 -0.19090 -0.12458 D19 -2.99228 -0.00391 -0.27520 0.03609 -0.23901 3.05189 D20 -2.07083 0.00343 -0.23090 0.08015 -0.15074 -2.22157 D21 1.15375 0.00188 -0.25027 0.05137 -0.19885 0.95490 D22 -3.03330 -0.00287 -0.02722 -0.03493 -0.06217 -3.09547 D23 0.11972 -0.00332 -0.02792 -0.03662 -0.06457 0.05515 D24 0.02239 -0.00131 -0.00705 -0.00530 -0.01232 0.01007 D25 -3.10777 -0.00176 -0.00776 -0.00699 -0.01472 -3.12249 D26 -3.08740 -0.00068 -0.01211 0.00427 -0.00785 -3.09525 D27 0.00680 -0.00035 0.00085 -0.00132 -0.00045 0.00634 D28 0.06232 -0.00072 -0.01638 -0.00637 -0.02276 0.03956 D29 -3.12667 -0.00040 -0.00342 -0.01196 -0.01536 3.14115 Item Value Threshold Converged? Maximum Force 0.018436 0.000450 NO RMS Force 0.003682 0.000300 NO Maximum Displacement 0.527834 0.001800 NO RMS Displacement 0.118780 0.001200 NO Predicted change in Energy=-2.008534D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501061 -0.655038 0.617317 2 6 0 0.733905 -1.070334 -0.246035 3 6 0 1.711489 0.084710 -0.311384 4 6 0 2.905865 0.053267 0.245918 5 6 0 -1.601583 -2.658919 1.640198 6 6 0 -1.537495 -1.759032 0.681068 7 1 0 -0.159488 -0.403381 1.613038 8 1 0 1.198789 -1.937229 0.199625 9 1 0 1.375474 0.971623 -0.816306 10 1 0 3.573809 0.893363 0.228178 11 1 0 -2.326067 -3.451035 1.627322 12 1 0 -2.231533 -1.808694 -0.140062 13 1 0 0.384271 -1.347317 -1.234676 14 1 0 -0.939870 0.236182 0.181680 15 1 0 -0.927747 -2.646551 2.478070 16 1 0 3.265885 -0.831429 0.740367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.563007 0.000000 3 C 2.510995 1.514618 0.000000 4 C 3.499540 2.494375 1.318373 0.000000 5 C 2.504590 3.396466 4.723624 5.442155 0.000000 6 C 1.515606 2.548153 3.865261 4.818426 1.316751 7 H 1.082342 2.167748 2.728038 3.387320 2.677280 8 H 2.169786 1.079925 2.147611 2.622657 3.230815 9 H 2.867523 2.215042 1.074461 2.076968 5.298879 10 H 4.376476 3.485117 2.100781 1.073418 6.434065 11 H 3.488317 4.305884 5.706307 6.446823 1.073542 12 H 2.213387 3.057815 4.377415 5.478024 2.071001 13 H 2.166320 1.084608 2.159787 3.242258 3.732133 14 H 1.084715 2.165975 2.701067 3.850619 3.308587 15 H 2.758729 3.558974 4.712368 5.193082 1.075284 16 H 3.773081 2.727817 2.088453 1.075538 5.276520 6 7 8 9 10 6 C 0.000000 7 H 2.145987 0.000000 8 H 2.784024 2.489045 0.000000 9 H 4.264270 3.185665 3.086221 0.000000 10 H 5.776308 4.187707 3.695104 2.435107 0.000000 11 H 2.092872 3.739314 4.093230 6.263596 7.459219 12 H 1.076295 3.056410 3.449495 4.604126 6.413947 13 H 2.744589 3.048962 1.751758 2.556366 4.163382 14 H 2.141828 1.751235 3.049246 2.626342 4.561508 15 H 2.094921 2.523948 3.196342 5.408228 6.152805 16 H 4.892486 3.560613 2.405844 3.041033 1.825394 11 12 13 14 15 11 H 0.000000 12 H 2.414511 0.000000 13 H 4.467952 2.872887 0.000000 14 H 4.196069 2.439966 2.503375 0.000000 15 H 1.823806 3.042446 4.146550 3.685608 0.000000 16 H 6.238506 5.652594 3.531379 4.374963 4.888848 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540954 -0.478860 -0.511385 2 6 0 0.519405 -0.211393 0.605347 3 6 0 1.909589 -0.368778 0.025100 4 6 0 2.752671 0.635170 -0.114208 5 6 0 -2.688118 0.713629 -0.020844 6 6 0 -1.955657 -0.379709 0.023262 7 1 0 -0.391103 0.235638 -1.310448 8 1 0 0.379218 0.787470 0.991167 9 1 0 2.182796 -1.352489 -0.309770 10 1 0 3.719949 0.518833 -0.564835 11 1 0 -3.671950 0.754913 0.406778 12 1 0 -2.349618 -1.263394 0.494756 13 1 0 0.348834 -0.911786 1.415736 14 1 0 -0.369832 -1.470524 -0.916263 15 1 0 -2.333289 1.618097 -0.481573 16 1 0 2.503373 1.622889 0.230820 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1580978 1.4920226 1.4227815 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 213.9183579854 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) = -231.691377646 A.U. after 13 cycles Convg = 0.2360D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000820197 -0.003911252 -0.001447163 2 6 -0.006130771 0.008066040 0.002294711 3 6 0.004633549 -0.006642295 0.001414135 4 6 -0.001413450 -0.000327170 -0.001403166 5 6 -0.000068842 -0.000048643 0.000014330 6 6 0.002475915 0.000137602 -0.000202823 7 1 0.000744138 -0.000149570 0.000517477 8 1 0.001116261 -0.001343522 0.000769251 9 1 -0.001380879 0.000797626 -0.000311607 10 1 -0.000374310 0.000112937 -0.000907391 11 1 -0.000359723 0.000409275 0.000169875 12 1 0.000729103 -0.000088800 -0.000598420 13 1 0.001239237 0.000728618 -0.001441535 14 1 -0.000278912 0.000587656 0.000569301 15 1 -0.000193535 0.000485787 -0.000158331 16 1 0.000082417 0.001185711 0.000721357 ------------------------------------------------------------------- Cartesian Forces: Max 0.008066040 RMS 0.002142277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006048805 RMS 0.001450963 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.17D-03 DEPred=-2.01D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 5.68D-01 DXNew= 1.4270D+00 1.7041D+00 Trust test= 1.08D+00 RLast= 5.68D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00292 0.00574 0.01715 0.01846 Eigenvalues --- 0.03192 0.03194 0.03260 0.03388 0.04405 Eigenvalues --- 0.04568 0.05483 0.05605 0.08721 0.09199 Eigenvalues --- 0.12765 0.12984 0.15912 0.15993 0.16000 Eigenvalues --- 0.16009 0.16118 0.16200 0.21859 0.21997 Eigenvalues --- 0.22489 0.25722 0.28246 0.31638 0.32092 Eigenvalues --- 0.35003 0.35342 0.35376 0.35633 0.36456 Eigenvalues --- 0.36642 0.36665 0.36795 0.36808 0.36948 Eigenvalues --- 0.62870 0.63282 RFO step: Lambda=-9.24006536D-04 EMin= 2.08922350D-03 Quartic linear search produced a step of 0.21715. Iteration 1 RMS(Cart)= 0.05660187 RMS(Int)= 0.00179732 Iteration 2 RMS(Cart)= 0.00278313 RMS(Int)= 0.00006658 Iteration 3 RMS(Cart)= 0.00000368 RMS(Int)= 0.00006656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95365 -0.00307 -0.00232 -0.00865 -0.01097 2.94268 R2 2.86408 -0.00245 -0.00110 -0.00864 -0.00974 2.85434 R3 2.04533 0.00068 0.00079 0.00075 0.00154 2.04687 R4 2.04981 0.00037 0.00000 0.00179 0.00180 2.05161 R5 2.86221 -0.00270 0.00159 -0.01038 -0.00879 2.85343 R6 2.04076 0.00188 0.00118 0.00395 0.00513 2.04589 R7 2.04961 0.00073 0.00018 0.00179 0.00197 2.05158 R8 2.49136 -0.00224 -0.00031 -0.00279 -0.00311 2.48826 R9 2.03044 0.00124 0.00045 0.00276 0.00322 2.03365 R10 2.02847 -0.00013 0.00006 -0.00024 -0.00018 2.02829 R11 2.03247 -0.00062 -0.00038 -0.00116 -0.00154 2.03093 R12 2.48830 -0.00053 0.00007 -0.00094 -0.00086 2.48744 R13 2.02870 -0.00006 -0.00004 -0.00015 -0.00019 2.02851 R14 2.03199 -0.00024 -0.00035 -0.00032 -0.00067 2.03132 R15 2.03390 -0.00001 -0.00015 0.00053 0.00038 2.03428 A1 1.94981 -0.00192 0.00088 -0.01073 -0.00985 1.93996 A2 1.89715 0.00050 0.00185 0.00086 0.00270 1.89985 A3 1.89242 0.00055 0.00074 0.00372 0.00445 1.89687 A4 1.92461 0.00070 -0.00237 0.00273 0.00035 1.92496 A5 1.91637 0.00054 -0.00001 0.00166 0.00165 1.91801 A6 1.88189 -0.00033 -0.00107 0.00222 0.00112 1.88302 A7 1.90835 0.00605 0.01147 0.01326 0.02470 1.93305 A8 1.90231 -0.00176 -0.00209 0.00038 -0.00167 1.90064 A9 1.89298 -0.00037 0.00085 0.00381 0.00477 1.89776 A10 1.93064 -0.00166 -0.00398 -0.00165 -0.00580 1.92484 A11 1.94280 -0.00320 -0.00323 -0.01640 -0.01988 1.92292 A12 1.88592 0.00090 -0.00287 0.00079 -0.00227 1.88365 A13 2.15113 0.00458 0.00751 0.01125 0.01867 2.16980 A14 2.03523 -0.00320 -0.00347 -0.01056 -0.01412 2.02111 A15 2.09630 -0.00138 -0.00349 -0.00072 -0.00430 2.09200 A16 2.13896 -0.00158 -0.00265 -0.00661 -0.00926 2.12970 A17 2.11438 0.00159 0.00322 0.00607 0.00928 2.12366 A18 2.02982 0.00000 -0.00057 0.00058 0.00001 2.02983 A19 2.12747 0.00008 -0.00026 0.00020 -0.00008 2.12740 A20 2.12848 -0.00041 0.00018 -0.00210 -0.00193 2.12654 A21 2.02722 0.00033 0.00008 0.00197 0.00203 2.02924 A22 2.16728 0.00026 0.00238 0.00026 0.00265 2.16992 A23 2.02917 -0.00064 -0.00218 -0.00365 -0.00583 2.02334 A24 2.08610 0.00039 -0.00015 0.00331 0.00317 2.08927 D1 3.10910 -0.00043 0.01108 -0.01250 -0.00137 3.10773 D2 -1.06171 0.00015 0.01193 -0.00616 0.00580 -1.05591 D3 0.98760 0.00003 0.00780 -0.00287 0.00484 0.99245 D4 -1.04642 -0.00045 0.00993 -0.01543 -0.00546 -1.05188 D5 1.06595 0.00013 0.01078 -0.00909 0.00171 1.06766 D6 3.11526 0.00001 0.00665 -0.00580 0.00076 3.11602 D7 0.99494 -0.00027 0.01006 -0.01028 -0.00017 0.99478 D8 3.10732 0.00032 0.01091 -0.00395 0.00700 3.11432 D9 -1.12655 0.00020 0.00678 -0.00066 0.00605 -1.12051 D10 1.63768 0.00079 -0.01872 0.13653 0.11781 1.75550 D11 -1.46510 0.00052 -0.02032 0.13855 0.11823 -1.34687 D12 -0.47409 0.00096 -0.02004 0.14076 0.12072 -0.35336 D13 2.70632 0.00069 -0.02164 0.14278 0.12114 2.82745 D14 -2.54530 0.00060 -0.01723 0.13534 0.11811 -2.42719 D15 0.63510 0.00033 -0.01884 0.13736 0.11852 0.75362 D16 1.97049 -0.00025 -0.03915 0.03517 -0.00392 1.96658 D17 -1.13622 -0.00040 -0.04959 0.03586 -0.01367 -1.14989 D18 -0.12458 -0.00089 -0.04145 0.02728 -0.01407 -0.13865 D19 3.05189 -0.00104 -0.05190 0.02796 -0.02382 3.02807 D20 -2.22157 0.00121 -0.03273 0.03824 0.00532 -2.21625 D21 0.95490 0.00106 -0.04318 0.03893 -0.00443 0.95047 D22 -3.09547 -0.00057 -0.01350 -0.00848 -0.02199 -3.11747 D23 0.05515 -0.00091 -0.01402 -0.01373 -0.02776 0.02739 D24 0.01007 -0.00045 -0.00268 -0.00937 -0.01203 -0.00196 D25 -3.12249 -0.00078 -0.00320 -0.01462 -0.01780 -3.14029 D26 -3.09525 -0.00060 -0.00170 -0.00473 -0.00643 -3.10169 D27 0.00634 -0.00035 -0.00010 -0.00695 -0.00705 -0.00070 D28 0.03956 0.00015 -0.00494 0.00673 0.00179 0.04134 D29 3.14115 0.00041 -0.00334 0.00451 0.00117 -3.14086 Item Value Threshold Converged? Maximum Force 0.006049 0.000450 NO RMS Force 0.001451 0.000300 NO Maximum Displacement 0.209762 0.001800 NO RMS Displacement 0.056998 0.001200 NO Predicted change in Energy=-6.032001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495318 -0.672249 0.640981 2 6 0 0.728128 -1.049926 -0.245255 3 6 0 1.716852 0.089686 -0.306206 4 6 0 2.922608 0.055485 0.221771 5 6 0 -1.641521 -2.649797 1.656854 6 6 0 -1.512602 -1.788387 0.669948 7 1 0 -0.147524 -0.454869 1.643484 8 1 0 1.199150 -1.933932 0.165574 9 1 0 1.373722 0.981532 -0.801181 10 1 0 3.588316 0.896137 0.175308 11 1 0 -2.355015 -3.450982 1.620724 12 1 0 -2.134899 -1.880871 -0.203572 13 1 0 0.374543 -1.292613 -1.242611 14 1 0 -0.948285 0.230196 0.242129 15 1 0 -1.038748 -2.589266 2.544816 16 1 0 3.295237 -0.819958 0.721551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557201 0.000000 3 C 2.524165 1.509969 0.000000 4 C 3.519596 2.501157 1.316730 0.000000 5 C 2.501295 3.434071 4.757840 5.496298 0.000000 6 C 1.510453 2.530571 3.861270 4.824087 1.316294 7 H 1.083156 2.165224 2.752042 3.421614 2.655167 8 H 2.165429 1.082640 2.141407 2.632727 3.287216 9 H 2.882383 2.202877 1.076163 2.074378 5.321670 10 H 4.399177 3.484926 2.093943 1.073323 6.489979 11 H 3.484211 4.330441 5.729703 6.488889 1.073441 12 H 2.205053 2.981464 4.327772 5.432197 2.072644 13 H 2.165509 1.085651 2.142288 3.233329 3.783300 14 H 1.085665 2.164860 2.724586 3.874887 3.282741 15 H 2.755877 3.643613 4.785232 5.299395 1.074930 16 H 3.794288 2.752752 2.091659 1.074724 5.347399 6 7 8 9 10 6 C 0.000000 7 H 2.142307 0.000000 8 H 2.762096 2.487042 0.000000 9 H 4.262339 3.217736 3.076528 0.000000 10 H 5.785387 4.235241 3.703715 2.421828 0.000000 11 H 2.092333 3.721589 4.129284 6.278239 7.503989 12 H 1.076497 3.065087 3.354842 4.567374 6.372638 13 H 2.732213 3.050232 1.753354 2.522886 4.138775 14 H 2.139196 1.753377 3.049720 2.654188 4.585705 15 H 2.093101 2.482404 3.331433 5.455851 6.258780 16 H 4.904674 3.582716 2.437956 3.042416 1.824625 11 12 13 14 15 11 H 0.000000 12 H 2.416972 0.000000 13 H 4.506409 2.779019 0.000000 14 H 4.174983 2.462378 2.504650 0.000000 15 H 1.824570 3.042533 4.245386 3.641417 0.000000 16 H 6.297312 5.609613 3.551308 4.397743 5.023761 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550336 -0.431711 -0.532243 2 6 0 0.526878 -0.249951 0.577464 3 6 0 1.916603 -0.360642 -0.002552 4 6 0 2.771749 0.637847 -0.076876 5 6 0 -2.723873 0.689595 -0.007950 6 6 0 -1.944352 -0.369682 0.045978 7 1 0 -0.418338 0.342351 -1.278321 8 1 0 0.390576 0.717775 1.043336 9 1 0 2.185921 -1.326941 -0.392246 10 1 0 3.743974 0.522975 -0.516879 11 1 0 -3.695549 0.702458 0.448072 12 1 0 -2.280471 -1.253754 0.560066 13 1 0 0.376566 -1.010711 1.337260 14 1 0 -0.393229 -1.391052 -1.015617 15 1 0 -2.423197 1.589887 -0.512474 16 1 0 2.533732 1.614273 0.303876 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4680490 1.4734703 1.4104594 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 213.8485560665 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) = -231.692182119 A.U. after 11 cycles Convg = 0.4960D-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 0.000148038 -0.001209096 -0.000808087 2 6 -0.001552704 0.002484855 0.001453812 3 6 0.001114841 -0.001637685 0.000144483 4 6 -0.000436019 0.000182444 -0.000416839 5 6 -0.000623168 0.000086178 0.000208846 6 6 0.000796581 -0.000376309 -0.000184124 7 1 0.000477507 -0.000004140 0.000022888 8 1 -0.000082761 -0.000458074 0.000072897 9 1 -0.000190188 0.000396891 -0.000133808 10 1 -0.000072228 0.000100728 -0.000159200 11 1 -0.000153039 0.000157550 0.000090582 12 1 0.000358989 -0.000274911 -0.000299385 13 1 0.000288603 -0.000045886 -0.000519825 14 1 -0.000078488 0.000317838 0.000569787 15 1 -0.000040684 0.000156675 -0.000086292 16 1 0.000044720 0.000122942 0.000044266 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484855 RMS 0.000650668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001680643 RMS 0.000419227 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 Update second derivatives using D2CorX and points 4 5 6 DE= -8.04D-04 DEPred=-6.03D-04 R= 1.33D+00 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 2.4000D+00 9.0228D-01 Trust test= 1.33D+00 RLast= 3.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00261 0.00492 0.01715 0.01855 Eigenvalues --- 0.03188 0.03194 0.03310 0.03424 0.04308 Eigenvalues --- 0.04529 0.05493 0.05521 0.09015 0.09142 Eigenvalues --- 0.12702 0.12984 0.15930 0.15997 0.16004 Eigenvalues --- 0.16013 0.16121 0.16257 0.21631 0.21994 Eigenvalues --- 0.22458 0.24927 0.28581 0.31989 0.32357 Eigenvalues --- 0.35028 0.35303 0.35378 0.35633 0.36429 Eigenvalues --- 0.36640 0.36672 0.36795 0.36812 0.36998 Eigenvalues --- 0.62875 0.63191 RFO step: Lambda=-3.09191509D-04 EMin= 1.87337263D-03 Quartic linear search produced a step of 0.74328. Iteration 1 RMS(Cart)= 0.10337797 RMS(Int)= 0.00531764 Iteration 2 RMS(Cart)= 0.00781101 RMS(Int)= 0.00004896 Iteration 3 RMS(Cart)= 0.00002870 RMS(Int)= 0.00004515 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94268 -0.00125 -0.00815 0.00182 -0.00634 2.93635 R2 2.85434 -0.00005 -0.00724 0.00185 -0.00539 2.84895 R3 2.04687 0.00017 0.00114 -0.00052 0.00063 2.04749 R4 2.05161 0.00009 0.00133 0.00019 0.00152 2.05313 R5 2.85343 -0.00031 -0.00653 0.00544 -0.00109 2.85233 R6 2.04589 0.00037 0.00381 -0.00190 0.00191 2.04780 R7 2.05158 0.00039 0.00147 0.00094 0.00241 2.05399 R8 2.48826 -0.00065 -0.00231 0.00124 -0.00107 2.48719 R9 2.03365 0.00045 0.00239 -0.00048 0.00191 2.03556 R10 2.02829 0.00004 -0.00013 0.00043 0.00030 2.02859 R11 2.03093 -0.00006 -0.00114 0.00041 -0.00073 2.03020 R12 2.48744 -0.00002 -0.00064 0.00062 -0.00002 2.48741 R13 2.02851 -0.00002 -0.00014 0.00008 -0.00006 2.02845 R14 2.03132 -0.00009 -0.00050 -0.00018 -0.00068 2.03064 R15 2.03428 0.00006 0.00028 0.00032 0.00060 2.03489 A1 1.93996 -0.00023 -0.00732 0.00391 -0.00341 1.93656 A2 1.89985 0.00002 0.00201 0.00024 0.00223 1.90208 A3 1.89687 0.00005 0.00331 -0.00182 0.00149 1.89835 A4 1.92496 0.00030 0.00026 0.00018 0.00044 1.92540 A5 1.91801 0.00003 0.00122 -0.00090 0.00033 1.91835 A6 1.88302 -0.00016 0.00083 -0.00180 -0.00098 1.88203 A7 1.93305 0.00168 0.01836 -0.00005 0.01829 1.95134 A8 1.90064 -0.00062 -0.00124 -0.00288 -0.00416 1.89648 A9 1.89776 -0.00014 0.00355 -0.00309 0.00057 1.89833 A10 1.92484 -0.00016 -0.00431 0.00398 -0.00046 1.92438 A11 1.92292 -0.00092 -0.01478 0.00516 -0.00974 1.91318 A12 1.88365 0.00013 -0.00168 -0.00338 -0.00518 1.87847 A13 2.16980 0.00118 0.01388 -0.00041 0.01341 2.18321 A14 2.02111 -0.00061 -0.01049 0.00277 -0.00778 2.01333 A15 2.09200 -0.00057 -0.00320 -0.00213 -0.00538 2.08662 A16 2.12970 -0.00032 -0.00688 0.00308 -0.00381 2.12589 A17 2.12366 0.00026 0.00690 -0.00323 0.00366 2.12732 A18 2.02983 0.00005 0.00000 0.00013 0.00013 2.02996 A19 2.12740 0.00008 -0.00006 0.00071 0.00065 2.12805 A20 2.12654 -0.00018 -0.00144 -0.00057 -0.00201 2.12453 A21 2.02924 0.00010 0.00151 -0.00014 0.00136 2.03060 A22 2.16992 0.00044 0.00197 0.00355 0.00551 2.17543 A23 2.02334 -0.00030 -0.00433 -0.00247 -0.00681 2.01653 A24 2.08927 -0.00013 0.00235 -0.00086 0.00148 2.09075 D1 3.10773 -0.00037 -0.00102 -0.00940 -0.01039 3.09734 D2 -1.05591 0.00008 0.00431 -0.00637 -0.00204 -1.05795 D3 0.99245 -0.00019 0.00360 -0.01376 -0.01021 0.98224 D4 -1.05188 -0.00014 -0.00406 -0.00651 -0.01055 -1.06243 D5 1.06766 0.00032 0.00127 -0.00348 -0.00219 1.06547 D6 3.11602 0.00004 0.00056 -0.01087 -0.01037 3.10566 D7 0.99478 -0.00030 -0.00012 -0.00955 -0.00964 0.98513 D8 3.11432 0.00016 0.00521 -0.00652 -0.00129 3.11303 D9 -1.12051 -0.00011 0.00449 -0.01391 -0.00946 -1.12997 D10 1.75550 0.00065 0.08757 0.10925 0.19681 1.95231 D11 -1.34687 0.00041 0.08788 0.10284 0.19072 -1.15615 D12 -0.35336 0.00059 0.08973 0.10624 0.19596 -0.15740 D13 2.82745 0.00034 0.09004 0.09983 0.18987 3.01732 D14 -2.42719 0.00058 0.08779 0.10891 0.19670 -2.23050 D15 0.75362 0.00034 0.08810 0.10250 0.19060 0.94422 D16 1.96658 0.00004 -0.00291 0.05920 0.05637 2.02294 D17 -1.14989 -0.00001 -0.01016 0.04852 0.03846 -1.11143 D18 -0.13865 -0.00017 -0.01046 0.06022 0.04981 -0.08884 D19 3.02807 -0.00022 -0.01770 0.04954 0.03190 3.05997 D20 -2.21625 0.00036 0.00395 0.05868 0.06249 -2.15376 D21 0.95047 0.00030 -0.00329 0.04800 0.04458 0.99505 D22 -3.11747 -0.00009 -0.01635 -0.00451 -0.02087 -3.13834 D23 0.02739 -0.00008 -0.02064 0.00288 -0.01777 0.00961 D24 -0.00196 -0.00004 -0.00894 0.00665 -0.00228 -0.00425 D25 -3.14029 -0.00003 -0.01323 0.01403 0.00082 -3.13948 D26 -3.10169 -0.00033 -0.00478 -0.00155 -0.00634 -3.10802 D27 -0.00070 -0.00008 -0.00524 0.00506 -0.00017 -0.00088 D28 0.04134 -0.00005 0.00133 -0.00880 -0.00748 0.03386 D29 -3.14086 0.00020 0.00087 -0.00219 -0.00132 3.14101 Item Value Threshold Converged? Maximum Force 0.001681 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.416652 0.001800 NO RMS Displacement 0.104225 0.001200 NO Predicted change in Energy=-3.959887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478461 -0.711471 0.673511 2 6 0 0.739407 -1.030109 -0.237375 3 6 0 1.720286 0.116202 -0.283263 4 6 0 2.957858 0.071310 0.162484 5 6 0 -1.734641 -2.626100 1.682383 6 6 0 -1.474801 -1.842793 0.656949 7 1 0 -0.126811 -0.534614 1.682970 8 1 0 1.225129 -1.924952 0.133608 9 1 0 1.343692 1.028564 -0.714630 10 1 0 3.610794 0.921500 0.105804 11 1 0 -2.431943 -3.439237 1.613246 12 1 0 -1.968915 -2.012492 -0.284637 13 1 0 0.379491 -1.242798 -1.240684 14 1 0 -0.949547 0.201702 0.320511 15 1 0 -1.259231 -2.485340 2.635732 16 1 0 3.372339 -0.819186 0.597708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553849 0.000000 3 C 2.536720 1.509390 0.000000 4 C 3.561205 2.508891 1.316164 0.000000 5 C 2.502321 3.514764 4.829131 5.621891 0.000000 6 C 1.507599 2.522497 3.863967 4.853530 1.316283 7 H 1.083487 2.164157 2.775140 3.492020 2.638073 8 H 2.160150 1.083650 2.141325 2.643529 3.413290 9 H 2.876612 2.197968 1.077174 2.071520 5.345873 10 H 4.439695 3.488755 2.091387 1.073481 6.606416 11 H 3.484236 4.391601 5.786096 6.593831 1.073408 12 H 2.198216 2.881374 4.259289 5.367982 2.073781 13 H 2.163916 1.086925 2.135712 3.216167 3.863600 14 H 1.086470 2.163599 2.738587 3.912772 3.235357 15 H 2.757992 3.790382 4.915900 5.516997 1.074570 16 H 3.853052 2.770232 2.092927 1.074336 5.524736 6 7 8 9 10 6 C 0.000000 7 H 2.140357 0.000000 8 H 2.751410 2.482198 0.000000 9 H 4.250861 3.217824 3.075194 0.000000 10 H 5.814495 4.310153 3.714090 2.413364 0.000000 11 H 2.092668 3.708818 4.225703 6.295686 7.602834 12 H 1.076815 3.073914 3.222500 4.517331 6.316162 13 H 2.720185 3.050512 1.751889 2.522994 4.115645 14 H 2.137532 1.753668 3.047426 2.648425 4.621787 15 H 2.091631 2.448563 3.570253 5.508870 6.459430 16 H 4.954398 3.674620 2.459395 3.041680 1.824505 11 12 13 14 15 11 H 0.000000 12 H 2.419082 0.000000 13 H 4.568745 2.649805 0.000000 14 H 4.138249 2.511568 2.508037 0.000000 15 H 1.825008 3.042333 4.388157 3.560386 0.000000 16 H 6.448696 5.543601 3.537835 4.449466 5.327387 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564798 -0.356097 -0.539131 2 6 0 0.547778 -0.279134 0.542858 3 6 0 1.927358 -0.346344 -0.065829 4 6 0 2.821211 0.618773 -0.022647 5 6 0 -2.800641 0.635191 -0.010016 6 6 0 -1.933331 -0.349546 0.093269 7 1 0 -0.458397 0.484495 -1.214429 8 1 0 0.427497 0.643194 1.098862 9 1 0 2.163572 -1.267015 -0.572653 10 1 0 3.788137 0.515123 -0.477259 11 1 0 -3.753102 0.606950 0.484175 12 1 0 -2.173809 -1.214046 0.688533 13 1 0 0.415720 -1.103007 1.239420 14 1 0 -0.428379 -1.266188 -1.116661 15 1 0 -2.592781 1.512239 -0.595065 16 1 0 2.626081 1.551195 0.474054 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2339781 1.4289783 1.3812627 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 213.3410244465 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) = -231.692552526 A.U. after 12 cycles Convg = 0.3957D-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 0.001011779 0.000769601 -0.000537875 2 6 0.000691320 -0.000686196 0.001023932 3 6 -0.000908541 0.000597311 -0.000867845 4 6 -0.000244650 -0.000360433 -0.000038796 5 6 -0.000096238 0.000164787 -0.000189838 6 6 -0.000045406 -0.000793502 0.000031300 7 1 0.000079292 0.000163302 0.000003874 8 1 0.000216120 -0.000076079 -0.000218103 9 1 0.000006052 0.000120656 0.000156568 10 1 -0.000152678 0.000024129 0.000243454 11 1 -0.000266129 0.000284615 0.000057331 12 1 -0.000149511 -0.000164189 -0.000018416 13 1 0.000036881 0.000221288 0.000031117 14 1 -0.000236519 0.000098479 0.000218485 15 1 0.000067038 -0.000140635 0.000047103 16 1 -0.000008812 -0.000223135 0.000057710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001023932 RMS 0.000393667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001290341 RMS 0.000351724 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 6 7 DE= -3.70D-04 DEPred=-3.96D-04 R= 9.35D-01 SS= 1.41D+00 RLast= 4.91D-01 DXNew= 2.4000D+00 1.4730D+00 Trust test= 9.35D-01 RLast= 4.91D-01 DXMaxT set to 1.47D+00 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00200 0.00256 0.00485 0.01723 0.01847 Eigenvalues --- 0.03182 0.03219 0.03309 0.03420 0.04166 Eigenvalues --- 0.04515 0.05473 0.05546 0.09082 0.09209 Eigenvalues --- 0.12667 0.13165 0.15951 0.15998 0.16013 Eigenvalues --- 0.16018 0.16116 0.16258 0.21812 0.22010 Eigenvalues --- 0.22408 0.25877 0.28923 0.32001 0.33121 Eigenvalues --- 0.35022 0.35309 0.35387 0.35633 0.36417 Eigenvalues --- 0.36640 0.36682 0.36795 0.36813 0.37061 Eigenvalues --- 0.62882 0.63139 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.90301036D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04443 -0.04443 Iteration 1 RMS(Cart)= 0.01837881 RMS(Int)= 0.00012605 Iteration 2 RMS(Cart)= 0.00019758 RMS(Int)= 0.00000728 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000728 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93635 -0.00043 -0.00028 -0.00138 -0.00166 2.93469 R2 2.84895 0.00081 -0.00024 0.00147 0.00123 2.85018 R3 2.04749 0.00006 0.00003 0.00013 0.00016 2.04765 R4 2.05313 0.00011 0.00007 0.00054 0.00061 2.05374 R5 2.85233 -0.00072 -0.00005 -0.00198 -0.00203 2.85031 R6 2.04780 0.00009 0.00008 0.00045 0.00054 2.04834 R7 2.05399 -0.00008 0.00011 -0.00006 0.00005 2.05404 R8 2.48719 -0.00027 -0.00005 -0.00024 -0.00029 2.48690 R9 2.03556 0.00004 0.00008 0.00003 0.00011 2.03568 R10 2.02859 -0.00009 0.00001 -0.00025 -0.00023 2.02835 R11 2.03020 0.00020 -0.00003 0.00033 0.00030 2.03050 R12 2.48741 -0.00019 0.00000 -0.00029 -0.00029 2.48712 R13 2.02845 -0.00005 0.00000 -0.00011 -0.00011 2.02834 R14 2.03064 0.00005 -0.00003 0.00009 0.00006 2.03070 R15 2.03489 0.00011 0.00003 0.00026 0.00028 2.03517 A1 1.93656 0.00063 -0.00015 0.00330 0.00315 1.93971 A2 1.90208 -0.00022 0.00010 -0.00026 -0.00016 1.90191 A3 1.89835 0.00001 0.00007 0.00116 0.00123 1.89958 A4 1.92540 -0.00003 0.00002 -0.00024 -0.00023 1.92517 A5 1.91835 -0.00039 0.00001 -0.00235 -0.00234 1.91601 A6 1.88203 -0.00002 -0.00004 -0.00171 -0.00176 1.88028 A7 1.95134 -0.00129 0.00081 -0.00320 -0.00239 1.94894 A8 1.89648 0.00066 -0.00018 0.00518 0.00500 1.90148 A9 1.89833 0.00029 0.00003 -0.00041 -0.00040 1.89794 A10 1.92438 0.00033 -0.00002 0.00005 0.00003 1.92441 A11 1.91318 0.00023 -0.00043 -0.00220 -0.00264 1.91054 A12 1.87847 -0.00018 -0.00023 0.00078 0.00054 1.87902 A13 2.18321 -0.00127 0.00060 -0.00347 -0.00289 2.18033 A14 2.01333 0.00072 -0.00035 0.00163 0.00127 2.01460 A15 2.08662 0.00055 -0.00024 0.00179 0.00153 2.08815 A16 2.12589 0.00005 -0.00017 -0.00003 -0.00021 2.12568 A17 2.12732 -0.00013 0.00016 -0.00021 -0.00005 2.12726 A18 2.02996 0.00008 0.00001 0.00028 0.00028 2.03024 A19 2.12805 -0.00014 0.00003 -0.00085 -0.00083 2.12722 A20 2.12453 0.00016 -0.00009 0.00093 0.00083 2.12536 A21 2.03060 -0.00003 0.00006 -0.00007 -0.00002 2.03059 A22 2.17543 0.00023 0.00024 0.00130 0.00151 2.17695 A23 2.01653 0.00009 -0.00030 0.00003 -0.00030 2.01623 A24 2.09075 -0.00031 0.00007 -0.00093 -0.00089 2.08986 D1 3.09734 -0.00025 -0.00046 -0.00676 -0.00722 3.09012 D2 -1.05795 -0.00022 -0.00009 -0.00524 -0.00533 -1.06328 D3 0.98224 0.00009 -0.00045 -0.00168 -0.00213 0.98011 D4 -1.06243 -0.00003 -0.00047 -0.00512 -0.00559 -1.06802 D5 1.06547 0.00000 -0.00010 -0.00360 -0.00369 1.06178 D6 3.10566 0.00031 -0.00046 -0.00004 -0.00050 3.10516 D7 0.98513 -0.00017 -0.00043 -0.00667 -0.00710 0.97804 D8 3.11303 -0.00014 -0.00006 -0.00514 -0.00520 3.10783 D9 -1.12997 0.00017 -0.00042 -0.00158 -0.00200 -1.13197 D10 1.95231 0.00021 0.00874 0.02771 0.03646 1.98877 D11 -1.15615 -0.00007 0.00847 0.01353 0.02200 -1.13415 D12 -0.15740 0.00009 0.00871 0.02602 0.03473 -0.12267 D13 3.01732 -0.00019 0.00844 0.01184 0.02028 3.03760 D14 -2.23050 0.00037 0.00874 0.02975 0.03848 -2.19201 D15 0.94422 0.00010 0.00847 0.01556 0.02403 0.96825 D16 2.02294 0.00006 0.00250 -0.00106 0.00145 2.02439 D17 -1.11143 0.00029 0.00171 0.00824 0.00995 -1.10148 D18 -0.08884 -0.00014 0.00221 -0.00552 -0.00331 -0.09215 D19 3.05997 0.00008 0.00142 0.00378 0.00520 3.06516 D20 -2.15376 -0.00026 0.00278 -0.00516 -0.00238 -2.15614 D21 0.99505 -0.00004 0.00198 0.00414 0.00612 1.00117 D22 -3.13834 0.00036 -0.00093 0.01017 0.00924 -3.12910 D23 0.00961 0.00013 -0.00079 0.00269 0.00190 0.01151 D24 -0.00425 0.00012 -0.00010 0.00051 0.00041 -0.00384 D25 -3.13948 -0.00011 0.00004 -0.00697 -0.00694 3.13677 D26 -3.10802 -0.00048 -0.00028 -0.01774 -0.01802 -3.12604 D27 -0.00088 -0.00019 -0.00001 -0.00297 -0.00298 -0.00386 D28 0.03386 -0.00025 -0.00033 -0.01220 -0.01253 0.02132 D29 3.14101 0.00004 -0.00006 0.00256 0.00250 -3.13968 Item Value Threshold Converged? Maximum Force 0.001290 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.059098 0.001800 NO RMS Displacement 0.018378 0.001200 NO Predicted change in Energy=-3.287577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.467378 -0.723443 0.676454 2 6 0 0.746914 -1.032659 -0.240931 3 6 0 1.718858 0.119883 -0.285580 4 6 0 2.958354 0.077618 0.154593 5 6 0 -1.751821 -2.620113 1.687233 6 6 0 -1.465987 -1.853574 0.656258 7 1 0 -0.112024 -0.553674 1.685924 8 1 0 1.241669 -1.927141 0.119673 9 1 0 1.332406 1.034954 -0.702392 10 1 0 3.604469 0.933461 0.108054 11 1 0 -2.461663 -3.422220 1.617748 12 1 0 -1.949280 -2.028874 -0.290078 13 1 0 0.383128 -1.238773 -1.244243 14 1 0 -0.941601 0.192521 0.334053 15 1 0 -1.290504 -2.473351 2.646617 16 1 0 3.379105 -0.814426 0.580933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552970 0.000000 3 C 2.533049 1.508317 0.000000 4 C 3.556638 2.505917 1.316012 0.000000 5 C 2.503762 3.532917 4.842022 5.640256 0.000000 6 C 1.508251 2.525031 3.863267 4.853448 1.316128 7 H 1.083572 2.163324 2.773560 3.488656 2.638012 8 H 2.163269 1.083935 2.140618 2.639562 3.449411 9 H 2.869216 2.197901 1.077233 2.072346 5.346240 10 H 4.432646 3.486120 2.091025 1.073358 6.619028 11 H 3.485197 4.411310 5.800509 6.615608 1.073350 12 H 2.198719 2.874774 4.251166 5.359096 2.073237 13 H 2.162868 1.086949 2.132875 3.212696 3.880677 14 H 1.086792 2.163968 2.732630 3.905772 3.224664 15 H 2.760663 3.816360 4.937500 5.547110 1.074602 16 H 3.848745 2.766137 2.092893 1.074496 5.550748 6 7 8 9 10 6 C 0.000000 7 H 2.140834 0.000000 8 H 2.761292 2.484359 0.000000 9 H 4.245059 3.211568 3.075391 0.000000 10 H 5.811851 4.302739 3.710256 2.414413 0.000000 11 H 2.092004 3.708640 4.265460 6.296380 7.618995 12 H 1.076965 3.075111 3.218757 4.508493 6.306985 13 H 2.721968 3.049658 1.752487 2.522809 4.113920 14 H 2.136656 1.752872 3.050507 2.637238 4.611596 15 H 2.091996 2.448859 3.618797 5.513958 6.481623 16 H 4.955847 3.671101 2.453473 3.042385 1.824695 11 12 13 14 15 11 H 0.000000 12 H 2.417384 0.000000 13 H 4.588166 2.640988 0.000000 14 H 4.126113 2.517847 2.508890 0.000000 15 H 1.824975 3.042322 4.411804 3.546345 0.000000 16 H 6.479980 5.534007 3.533726 4.443354 5.368830 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562486 -0.331622 -0.538371 2 6 0 0.554091 -0.289305 0.540137 3 6 0 1.928455 -0.346214 -0.078658 4 6 0 2.825267 0.614575 -0.011570 5 6 0 -2.814980 0.623181 -0.005970 6 6 0 -1.930872 -0.346457 0.095761 7 1 0 -0.458165 0.529767 -1.187413 8 1 0 0.443405 0.615931 1.125979 9 1 0 2.154753 -1.249378 -0.620429 10 1 0 3.786231 0.524968 -0.481268 11 1 0 -3.772136 0.570583 0.476900 12 1 0 -2.161920 -1.220941 0.680354 13 1 0 0.423719 -1.134372 1.211198 14 1 0 -0.429326 -1.222392 -1.146575 15 1 0 -2.619454 1.509098 -0.581896 16 1 0 2.636043 1.531785 0.515177 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3901144 1.4228487 1.3777903 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 213.3024682742 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) = -231.692590671 A.U. after 11 cycles Convg = 0.1778D-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 0.000925812 0.000013640 -0.000100693 2 6 0.000328456 -0.000518228 -0.000069680 3 6 -0.000493481 0.000691879 0.000017194 4 6 -0.000078508 0.000075296 0.000359661 5 6 -0.000166878 0.000208082 0.000020005 6 6 -0.000501947 0.000072000 0.000076430 7 1 0.000003128 0.000085791 0.000040252 8 1 -0.000180291 0.000105746 -0.000075244 9 1 0.000151568 -0.000042094 -0.000072120 10 1 0.000076118 -0.000019924 -0.000008904 11 1 0.000057884 -0.000064228 -0.000029814 12 1 0.000025113 -0.000156227 -0.000019448 13 1 -0.000116336 -0.000113403 0.000042146 14 1 -0.000073576 -0.000093991 -0.000005123 15 1 0.000040673 -0.000090204 -0.000001816 16 1 0.000002266 -0.000154136 -0.000172847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925812 RMS 0.000236343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000858885 RMS 0.000194056 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 6 7 8 DE= -3.81D-05 DEPred=-3.29D-05 R= 1.16D+00 SS= 1.41D+00 RLast= 8.13D-02 DXNew= 2.4772D+00 2.4376D-01 Trust test= 1.16D+00 RLast= 8.13D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00182 0.00239 0.00472 0.01723 0.01947 Eigenvalues --- 0.03123 0.03242 0.03323 0.03775 0.04359 Eigenvalues --- 0.04537 0.05416 0.05508 0.09103 0.09495 Eigenvalues --- 0.12690 0.13110 0.15910 0.15995 0.16001 Eigenvalues --- 0.16019 0.16145 0.16285 0.21081 0.22077 Eigenvalues --- 0.22273 0.24432 0.27485 0.31544 0.32611 Eigenvalues --- 0.35187 0.35325 0.35434 0.35679 0.36429 Eigenvalues --- 0.36641 0.36665 0.36796 0.36848 0.36941 Eigenvalues --- 0.62875 0.63236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.96580013D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18184 -0.16151 -0.02033 Iteration 1 RMS(Cart)= 0.01146779 RMS(Int)= 0.00004745 Iteration 2 RMS(Cart)= 0.00007609 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93469 -0.00026 -0.00043 -0.00093 -0.00136 2.93333 R2 2.85018 0.00038 0.00011 0.00105 0.00116 2.85134 R3 2.04765 0.00005 0.00004 0.00021 0.00025 2.04790 R4 2.05374 -0.00005 0.00014 -0.00009 0.00005 2.05379 R5 2.85031 0.00020 -0.00039 0.00060 0.00021 2.85052 R6 2.04834 -0.00019 0.00014 -0.00051 -0.00037 2.04797 R7 2.05404 0.00002 0.00006 0.00013 0.00018 2.05422 R8 2.48690 0.00006 -0.00007 0.00012 0.00005 2.48695 R9 2.03568 -0.00006 0.00006 -0.00022 -0.00016 2.03552 R10 2.02835 0.00003 -0.00004 0.00005 0.00001 2.02836 R11 2.03050 0.00006 0.00004 0.00010 0.00014 2.03064 R12 2.48712 -0.00003 -0.00005 -0.00007 -0.00013 2.48700 R13 2.02834 0.00001 -0.00002 0.00004 0.00002 2.02836 R14 2.03070 0.00000 0.00000 -0.00001 -0.00001 2.03069 R15 2.03517 0.00003 0.00006 0.00006 0.00013 2.03530 A1 1.93971 0.00057 0.00050 0.00324 0.00374 1.94345 A2 1.90191 -0.00011 0.00002 0.00082 0.00083 1.90274 A3 1.89958 -0.00016 0.00025 -0.00150 -0.00124 1.89834 A4 1.92517 -0.00011 -0.00003 0.00062 0.00058 1.92575 A5 1.91601 -0.00028 -0.00042 -0.00281 -0.00323 1.91277 A6 1.88028 0.00007 -0.00034 -0.00049 -0.00083 1.87945 A7 1.94894 -0.00086 -0.00006 -0.00349 -0.00356 1.94539 A8 1.90148 0.00018 0.00082 -0.00003 0.00079 1.90227 A9 1.89794 0.00016 -0.00006 0.00043 0.00037 1.89830 A10 1.92441 0.00032 0.00000 0.00074 0.00074 1.92515 A11 1.91054 0.00036 -0.00068 0.00223 0.00155 1.91208 A12 1.87902 -0.00014 -0.00001 0.00024 0.00024 1.87925 A13 2.18033 -0.00052 -0.00025 -0.00189 -0.00215 2.17818 A14 2.01460 0.00037 0.00007 0.00129 0.00136 2.01596 A15 2.08815 0.00016 0.00017 0.00062 0.00079 2.08894 A16 2.12568 0.00015 -0.00012 0.00087 0.00075 2.12644 A17 2.12726 -0.00017 0.00006 -0.00096 -0.00090 2.12637 A18 2.03024 0.00002 0.00005 0.00009 0.00014 2.03038 A19 2.12722 -0.00004 -0.00014 -0.00027 -0.00041 2.12681 A20 2.12536 0.00007 0.00011 0.00045 0.00056 2.12592 A21 2.03059 -0.00003 0.00002 -0.00016 -0.00013 2.03045 A22 2.17695 0.00004 0.00039 0.00015 0.00053 2.17748 A23 2.01623 0.00008 -0.00019 0.00043 0.00023 2.01646 A24 2.08986 -0.00012 -0.00013 -0.00061 -0.00075 2.08911 D1 3.09012 -0.00008 -0.00152 -0.00309 -0.00461 3.08550 D2 -1.06328 -0.00011 -0.00101 -0.00445 -0.00546 -1.06874 D3 0.98011 -0.00009 -0.00059 -0.00394 -0.00454 0.97557 D4 -1.06802 0.00008 -0.00123 0.00032 -0.00091 -1.06892 D5 1.06178 0.00005 -0.00072 -0.00104 -0.00176 1.06002 D6 3.10516 0.00008 -0.00030 -0.00053 -0.00083 3.10433 D7 0.97804 0.00001 -0.00149 -0.00065 -0.00213 0.97590 D8 3.10783 -0.00002 -0.00097 -0.00201 -0.00299 3.10484 D9 -1.13197 0.00001 -0.00056 -0.00150 -0.00206 -1.13403 D10 1.98877 0.00008 0.01063 0.01153 0.02216 2.01093 D11 -1.13415 0.00012 0.00788 0.01352 0.02140 -1.11274 D12 -0.12267 -0.00009 0.01030 0.00793 0.01823 -0.10444 D13 3.03760 -0.00005 0.00755 0.00992 0.01747 3.05507 D14 -2.19201 0.00006 0.01100 0.00988 0.02088 -2.17113 D15 0.96825 0.00011 0.00824 0.01188 0.02012 0.98838 D16 2.02439 -0.00002 0.00141 -0.00065 0.00076 2.02515 D17 -1.10148 -0.00003 0.00259 -0.00189 0.00070 -1.10078 D18 -0.09215 0.00011 0.00041 0.00122 0.00163 -0.09051 D19 3.06516 0.00010 0.00159 -0.00002 0.00158 3.06674 D20 -2.15614 -0.00014 0.00084 -0.00088 -0.00004 -2.15618 D21 1.00117 -0.00014 0.00202 -0.00212 -0.00010 1.00107 D22 -3.12910 -0.00004 0.00126 -0.00237 -0.00112 -3.13022 D23 0.01151 0.00017 -0.00002 0.00382 0.00381 0.01532 D24 -0.00384 -0.00003 0.00003 -0.00108 -0.00105 -0.00489 D25 3.13677 0.00018 -0.00125 0.00512 0.00387 3.14064 D26 -3.12604 0.00010 -0.00340 0.00271 -0.00069 -3.12674 D27 -0.00386 0.00006 -0.00055 0.00065 0.00010 -0.00376 D28 0.02132 -0.00005 -0.00243 -0.00173 -0.00416 0.01716 D29 -3.13968 -0.00010 0.00043 -0.00380 -0.00337 3.14014 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.039655 0.001800 NO RMS Displacement 0.011462 0.001200 NO Predicted change in Energy=-9.689786D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459773 -0.731341 0.678598 2 6 0 0.751144 -1.034174 -0.244143 3 6 0 1.717134 0.123652 -0.284904 4 6 0 2.957846 0.082415 0.152005 5 6 0 -1.763956 -2.614887 1.690723 6 6 0 -1.462556 -1.858562 0.656726 7 1 0 -0.101826 -0.565197 1.687896 8 1 0 1.250374 -1.928088 0.111070 9 1 0 1.326092 1.039752 -0.694904 10 1 0 3.602060 0.939879 0.108964 11 1 0 -2.476427 -3.414495 1.619230 12 1 0 -1.935775 -2.040596 -0.293499 13 1 0 0.384334 -1.237453 -1.247037 14 1 0 -0.935255 0.186050 0.341728 15 1 0 -1.311489 -2.464199 2.653699 16 1 0 3.382717 -0.812567 0.568165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552250 0.000000 3 C 2.529482 1.508430 0.000000 4 C 3.552411 2.504643 1.316038 0.000000 5 C 2.504602 3.545150 4.849813 5.651416 0.000000 6 C 1.508867 2.528172 3.863454 4.854080 1.316061 7 H 1.083703 2.163394 2.770391 3.484244 2.638923 8 H 2.163075 1.083739 2.141098 2.638041 3.471769 9 H 2.865763 2.198845 1.077151 2.072769 5.347522 10 H 4.428990 3.485584 2.091484 1.073363 6.628156 11 H 3.485828 4.422138 5.807768 6.626648 1.073359 12 H 2.199478 2.869644 4.245915 5.352867 2.072792 13 H 2.162577 1.087045 2.134166 3.212839 3.891389 14 H 1.086817 2.162437 2.726120 3.899099 3.217418 15 H 2.762108 3.833656 4.950245 5.565154 1.074597 16 H 3.844935 2.762993 2.092462 1.074568 5.567472 6 7 8 9 10 6 C 0.000000 7 H 2.141890 0.000000 8 H 2.768134 2.484411 0.000000 9 H 4.243075 3.208200 3.076265 0.000000 10 H 5.812199 4.298494 3.708864 2.415825 0.000000 11 H 2.091716 3.709710 4.286373 6.297197 7.628204 12 H 1.077033 3.076703 3.213702 4.504381 6.301812 13 H 2.724169 3.049936 1.752557 2.525356 4.115006 14 H 2.134879 1.752468 3.049551 2.630039 4.605396 15 H 2.092253 2.449953 3.649044 5.517939 6.496645 16 H 4.957684 3.668383 2.449534 3.042390 1.824840 11 12 13 14 15 11 H 0.000000 12 H 2.416285 0.000000 13 H 4.597712 2.633853 0.000000 14 H 4.119605 2.522401 2.508357 0.000000 15 H 1.824903 3.042228 4.426790 3.537030 0.000000 16 H 6.496487 5.526019 3.530692 4.437724 5.395639 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560456 -0.314044 -0.537170 2 6 0 0.558174 -0.298192 0.538886 3 6 0 1.928834 -0.345414 -0.089143 4 6 0 2.827351 0.612397 -0.004162 5 6 0 -2.824065 0.615444 -0.003166 6 6 0 -1.930238 -0.345543 0.094798 7 1 0 -0.456533 0.561309 -1.167543 8 1 0 0.452511 0.594411 1.144348 9 1 0 2.150402 -1.236276 -0.652637 10 1 0 3.786438 0.532795 -0.479476 11 1 0 -3.781461 0.549819 0.477651 12 1 0 -2.154151 -1.225488 0.674073 13 1 0 0.427391 -1.157319 1.191929 14 1 0 -0.428737 -1.190938 -1.165563 15 1 0 -2.635914 1.508201 -0.570918 16 1 0 2.642454 1.515596 0.547872 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4839994 1.4190372 1.3756056 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 213.2686006542 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) = -231.692600348 A.U. after 10 cycles Convg = 0.5832D-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 0.000028305 0.000024898 -0.000012763 2 6 -0.000002908 -0.000295766 -0.000052404 3 6 -0.000055801 0.000236934 -0.000043912 4 6 0.000081617 0.000022555 -0.000011723 5 6 0.000035377 -0.000053674 0.000031902 6 6 0.000035119 0.000035565 0.000036884 7 1 -0.000039646 -0.000040729 -0.000038781 8 1 -0.000036079 0.000035197 -0.000062794 9 1 0.000061633 -0.000049332 -0.000017411 10 1 0.000012625 0.000021087 0.000085170 11 1 -0.000011792 -0.000015678 0.000013687 12 1 -0.000007747 0.000028862 0.000000299 13 1 -0.000032008 -0.000010736 0.000079756 14 1 -0.000015342 0.000065105 -0.000007453 15 1 -0.000033954 0.000012827 0.000004580 16 1 -0.000019398 -0.000017113 -0.000005036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295766 RMS 0.000066215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000215833 RMS 0.000052339 Search for a local minimum. Step number 9 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 7 8 9 DE= -9.68D-06 DEPred=-9.69D-06 R= 9.99D-01 SS= 1.41D+00 RLast= 5.14D-02 DXNew= 2.4772D+00 1.5432D-01 Trust test= 9.99D-01 RLast= 5.14D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00202 0.00250 0.00443 0.01715 0.01920 Eigenvalues --- 0.03146 0.03228 0.03322 0.03810 0.04409 Eigenvalues --- 0.04671 0.05389 0.05495 0.09124 0.09450 Eigenvalues --- 0.12766 0.12980 0.15776 0.16000 0.16006 Eigenvalues --- 0.16022 0.16165 0.16258 0.19468 0.22055 Eigenvalues --- 0.22198 0.23474 0.27410 0.31651 0.33019 Eigenvalues --- 0.35185 0.35324 0.35436 0.35762 0.36464 Eigenvalues --- 0.36639 0.36671 0.36798 0.36846 0.36966 Eigenvalues --- 0.62916 0.63362 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-5.20403823D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02453 0.02587 -0.08205 0.03165 Iteration 1 RMS(Cart)= 0.00435716 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00001053 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93333 0.00004 0.00008 -0.00015 -0.00007 2.93326 R2 2.85134 -0.00002 0.00026 -0.00010 0.00016 2.85150 R3 2.04790 -0.00006 -0.00001 -0.00012 -0.00013 2.04777 R4 2.05379 0.00006 -0.00002 0.00017 0.00015 2.05394 R5 2.85052 0.00022 -0.00006 0.00072 0.00065 2.85117 R6 2.04797 -0.00007 -0.00004 -0.00016 -0.00020 2.04777 R7 2.05422 -0.00006 -0.00007 -0.00010 -0.00017 2.05405 R8 2.48695 0.00009 0.00002 0.00011 0.00013 2.48708 R9 2.03552 -0.00006 -0.00006 -0.00011 -0.00017 2.03535 R10 2.02836 0.00002 -0.00002 0.00007 0.00005 2.02841 R11 2.03064 0.00000 0.00004 -0.00002 0.00002 2.03066 R12 2.48700 0.00007 -0.00002 0.00012 0.00010 2.48709 R13 2.02836 0.00002 0.00000 0.00006 0.00005 2.02841 R14 2.03069 -0.00001 0.00002 -0.00004 -0.00001 2.03068 R15 2.03530 0.00000 0.00000 -0.00001 -0.00001 2.03529 A1 1.94345 0.00006 0.00036 0.00032 0.00067 1.94413 A2 1.90274 0.00000 -0.00006 -0.00010 -0.00016 1.90258 A3 1.89834 -0.00002 -0.00002 0.00004 0.00003 1.89837 A4 1.92575 -0.00006 -0.00001 -0.00049 -0.00050 1.92525 A5 1.91277 0.00001 -0.00021 0.00030 0.00009 1.91287 A6 1.87945 0.00001 -0.00008 -0.00008 -0.00016 1.87929 A7 1.94539 -0.00019 -0.00079 -0.00042 -0.00120 1.94418 A8 1.90227 0.00005 0.00040 -0.00018 0.00023 1.90250 A9 1.89830 0.00002 -0.00003 0.00005 0.00002 1.89832 A10 1.92515 0.00005 0.00003 0.00020 0.00024 1.92539 A11 1.91208 0.00010 0.00021 0.00056 0.00077 1.91286 A12 1.87925 -0.00004 0.00020 -0.00022 -0.00002 1.87923 A13 2.17818 -0.00007 -0.00062 0.00004 -0.00058 2.17760 A14 2.01596 0.00007 0.00034 0.00012 0.00046 2.01643 A15 2.08894 0.00001 0.00027 -0.00018 0.00009 2.08903 A16 2.12644 0.00006 0.00013 0.00031 0.00044 2.12688 A17 2.12637 -0.00006 -0.00014 -0.00028 -0.00042 2.12594 A18 2.03038 -0.00001 0.00001 -0.00003 -0.00002 2.03036 A19 2.12681 0.00001 -0.00007 0.00012 0.00005 2.12686 A20 2.12592 0.00000 0.00012 -0.00005 0.00007 2.12599 A21 2.03045 -0.00002 -0.00005 -0.00007 -0.00012 2.03033 A22 2.17748 0.00002 -0.00009 0.00008 -0.00001 2.17747 A23 2.01646 -0.00003 0.00021 -0.00017 0.00003 2.01650 A24 2.08911 0.00001 -0.00011 0.00009 -0.00002 2.08909 D1 3.08550 0.00004 -0.00015 0.00156 0.00141 3.08691 D2 -1.06874 0.00003 -0.00034 0.00142 0.00108 -1.06766 D3 0.97557 0.00002 0.00010 0.00109 0.00119 0.97676 D4 -1.06892 0.00001 0.00003 0.00108 0.00111 -1.06781 D5 1.06002 -0.00001 -0.00016 0.00095 0.00079 1.06080 D6 3.10433 -0.00001 0.00028 0.00061 0.00089 3.10522 D7 0.97590 0.00000 -0.00010 0.00096 0.00085 0.97676 D8 3.10484 -0.00001 -0.00029 0.00082 0.00053 3.10537 D9 -1.13403 -0.00002 0.00015 0.00049 0.00063 -1.13339 D10 2.01093 -0.00001 -0.00385 0.00190 -0.00195 2.00898 D11 -1.11274 -0.00001 -0.00440 0.00181 -0.00260 -1.11534 D12 -0.10444 -0.00001 -0.00401 0.00215 -0.00186 -0.10630 D13 3.05507 -0.00001 -0.00456 0.00205 -0.00251 3.05256 D14 -2.17113 0.00002 -0.00377 0.00235 -0.00142 -2.17255 D15 0.98838 0.00001 -0.00433 0.00226 -0.00207 0.98631 D16 2.02515 -0.00004 -0.00169 -0.00588 -0.00758 2.01757 D17 -1.10078 -0.00001 -0.00070 -0.00485 -0.00555 -1.10634 D18 -0.09051 -0.00002 -0.00170 -0.00552 -0.00722 -0.09774 D19 3.06674 0.00001 -0.00071 -0.00449 -0.00520 3.06154 D20 -2.15618 -0.00007 -0.00210 -0.00571 -0.00781 -2.16399 D21 1.00107 -0.00004 -0.00111 -0.00468 -0.00579 0.99528 D22 -3.13022 0.00008 0.00110 0.00221 0.00331 -3.12690 D23 0.01532 0.00002 0.00075 0.00086 0.00162 0.01693 D24 -0.00489 0.00005 0.00007 0.00115 0.00121 -0.00368 D25 3.14064 -0.00001 -0.00028 -0.00020 -0.00048 3.14016 D26 -3.12674 0.00000 -0.00072 0.00008 -0.00065 -3.12738 D27 -0.00376 0.00000 -0.00014 0.00017 0.00003 -0.00372 D28 0.01716 0.00003 -0.00050 0.00107 0.00057 0.01773 D29 3.14014 0.00003 0.00009 0.00116 0.00125 3.14139 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.014034 0.001800 NO RMS Displacement 0.004358 0.001200 NO Predicted change in Energy=-1.262499D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458700 -0.731467 0.676908 2 6 0 0.750536 -1.034816 -0.247808 3 6 0 1.717075 0.123040 -0.287533 4 6 0 2.955592 0.082334 0.155804 5 6 0 -1.761189 -2.614885 1.691734 6 6 0 -1.462622 -1.857827 0.657386 7 1 0 -0.098907 -0.565773 1.685550 8 1 0 1.249449 -1.929439 0.105738 9 1 0 1.328035 1.038575 -0.700460 10 1 0 3.599982 0.939874 0.116391 11 1 0 -2.475060 -3.413448 1.622116 12 1 0 -1.939712 -2.038158 -0.291220 13 1 0 0.382123 -1.236767 -1.250283 14 1 0 -0.934076 0.186480 0.341141 15 1 0 -1.305733 -2.465240 2.653457 16 1 0 3.377852 -0.812296 0.575396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552215 0.000000 3 C 2.528700 1.508776 0.000000 4 C 3.548410 2.504636 1.316105 0.000000 5 C 2.504718 3.545025 4.848923 5.646423 0.000000 6 C 1.508949 2.528793 3.863571 4.851436 1.316114 7 H 1.083635 2.163198 2.768630 3.477087 2.638576 8 H 2.163134 1.083632 2.141496 2.638306 3.471190 9 H 2.867510 2.199397 1.077063 2.072807 5.349174 10 H 4.424982 3.485883 2.091820 1.073390 6.622701 11 H 3.485993 4.422553 5.807538 6.622880 1.073387 12 H 2.199570 2.871588 4.247691 5.353534 2.072822 13 H 2.162493 1.086954 2.134961 3.215564 3.892102 14 H 1.086899 2.162485 2.725410 3.895474 3.218053 15 H 2.762278 3.832974 4.948332 5.557634 1.074591 16 H 3.838746 2.762239 2.092291 1.074580 5.559251 6 7 8 9 10 6 C 0.000000 7 H 2.141553 0.000000 8 H 2.768533 2.484644 0.000000 9 H 4.245074 3.209851 3.076562 0.000000 10 H 5.809455 4.290806 3.709187 2.416347 0.000000 11 H 2.091815 3.709364 4.286450 6.299078 7.623959 12 H 1.077027 3.076378 3.215610 4.506876 6.302621 13 H 2.725436 3.049711 1.752381 2.524724 4.118274 14 H 2.135080 1.752379 3.049641 2.632137 4.601717 15 H 2.092335 2.449744 3.647864 5.519258 6.488262 16 H 4.952781 3.658014 2.449221 3.042249 1.824863 11 12 13 14 15 11 H 0.000000 12 H 2.416376 0.000000 13 H 4.599142 2.636844 0.000000 14 H 4.120074 2.521943 2.508115 0.000000 15 H 1.824853 3.042277 4.426871 3.537874 0.000000 16 H 6.489852 5.525418 3.533790 4.432285 5.383914 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559089 -0.311950 -0.537812 2 6 0 0.558205 -0.303580 0.539664 3 6 0 1.929195 -0.346136 -0.088812 4 6 0 2.824134 0.615067 -0.003341 5 6 0 -2.822289 0.617029 -0.000653 6 6 0 -1.930172 -0.346201 0.091384 7 1 0 -0.453744 0.567303 -1.162379 8 1 0 0.452056 0.584680 1.151207 9 1 0 2.153291 -1.235011 -0.654272 10 1 0 3.782533 0.541018 -0.480997 11 1 0 -3.780947 0.548973 0.477366 12 1 0 -2.156852 -1.230581 0.662763 13 1 0 0.426678 -1.167162 1.186499 14 1 0 -0.426978 -1.184846 -1.171806 15 1 0 -2.631898 1.513724 -0.561398 16 1 0 2.635959 1.516527 0.550448 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4429928 1.4207042 1.3766358 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 213.2810357104 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) = -231.692601854 A.U. after 9 cycles Convg = 0.5517D-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 -0.000089954 0.000016644 0.000076464 2 6 0.000006067 -0.000083015 -0.000116414 3 6 0.000008895 0.000046905 0.000036999 4 6 -0.000013180 0.000017580 0.000064984 5 6 -0.000025711 0.000027649 0.000009116 6 6 0.000023379 0.000044590 0.000008473 7 1 0.000008167 -0.000014065 -0.000002407 8 1 0.000010192 0.000010019 -0.000005901 9 1 0.000010819 -0.000026731 -0.000037146 10 1 0.000002589 -0.000009371 -0.000015192 11 1 0.000019859 -0.000014375 -0.000004835 12 1 0.000020418 -0.000010544 -0.000013035 13 1 -0.000008920 0.000009260 0.000023467 14 1 0.000004282 -0.000000655 -0.000000592 15 1 0.000011858 -0.000006442 -0.000006391 16 1 0.000011239 -0.000007449 -0.000017591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116414 RMS 0.000033224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000069735 RMS 0.000018562 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -1.51D-06 DEPred=-1.26D-06 R= 1.19D+00 SS= 1.41D+00 RLast= 1.79D-02 DXNew= 2.4772D+00 5.3605D-02 Trust test= 1.19D+00 RLast= 1.79D-02 DXMaxT set to 1.47D+00 ITU= 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00195 0.00247 0.00296 0.01727 0.01996 Eigenvalues --- 0.03166 0.03237 0.03351 0.04023 0.04392 Eigenvalues --- 0.05036 0.05482 0.05531 0.09167 0.09410 Eigenvalues --- 0.12740 0.12989 0.15880 0.16001 0.16005 Eigenvalues --- 0.16014 0.16136 0.16340 0.20528 0.22019 Eigenvalues --- 0.22489 0.23052 0.27974 0.32032 0.32812 Eigenvalues --- 0.35107 0.35349 0.35453 0.35789 0.36414 Eigenvalues --- 0.36638 0.36668 0.36798 0.36875 0.36955 Eigenvalues --- 0.62964 0.63313 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-8.27766919D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29717 -0.25295 -0.08208 0.03902 -0.00116 Iteration 1 RMS(Cart)= 0.00295053 RMS(Int)= 0.00000386 Iteration 2 RMS(Cart)= 0.00000548 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93326 0.00007 -0.00002 0.00016 0.00014 2.93340 R2 2.85150 -0.00006 0.00004 -0.00016 -0.00012 2.85138 R3 2.04777 0.00000 -0.00003 0.00002 -0.00002 2.04776 R4 2.05394 0.00000 0.00003 0.00000 0.00003 2.05397 R5 2.85117 0.00003 0.00028 -0.00013 0.00015 2.85132 R6 2.04777 -0.00001 -0.00009 0.00006 -0.00003 2.04774 R7 2.05405 -0.00002 -0.00004 -0.00007 -0.00011 2.05394 R8 2.48708 0.00001 0.00005 -0.00004 0.00001 2.48709 R9 2.03535 -0.00001 -0.00006 0.00000 -0.00005 2.03530 R10 2.02841 -0.00001 0.00002 -0.00004 -0.00001 2.02840 R11 2.03066 0.00000 0.00000 0.00003 0.00003 2.03069 R12 2.48709 -0.00001 0.00003 -0.00004 -0.00001 2.48709 R13 2.02841 0.00000 0.00002 -0.00002 0.00000 2.02841 R14 2.03068 0.00000 -0.00001 0.00000 0.00000 2.03068 R15 2.03529 0.00000 -0.00001 0.00002 0.00002 2.03530 A1 1.94413 -0.00006 0.00024 -0.00036 -0.00011 1.94401 A2 1.90258 0.00001 0.00000 -0.00009 -0.00009 1.90249 A3 1.89837 0.00001 -0.00009 0.00017 0.00008 1.89845 A4 1.92525 0.00001 -0.00011 0.00010 -0.00002 1.92523 A5 1.91287 0.00002 -0.00003 0.00016 0.00013 1.91300 A6 1.87929 0.00000 -0.00002 0.00004 0.00002 1.87931 A7 1.94418 -0.00003 -0.00040 -0.00014 -0.00055 1.94364 A8 1.90250 0.00001 -0.00009 0.00019 0.00010 1.90260 A9 1.89832 0.00001 0.00004 0.00014 0.00018 1.89850 A10 1.92539 0.00000 0.00010 -0.00018 -0.00008 1.92531 A11 1.91286 0.00002 0.00039 -0.00014 0.00025 1.91310 A12 1.87923 0.00000 -0.00002 0.00014 0.00012 1.87935 A13 2.17760 0.00000 -0.00014 -0.00011 -0.00025 2.17735 A14 2.01643 -0.00001 0.00014 -0.00004 0.00010 2.01653 A15 2.08903 0.00001 0.00000 0.00015 0.00014 2.08917 A16 2.12688 0.00000 0.00017 -0.00012 0.00005 2.12693 A17 2.12594 0.00000 -0.00016 0.00011 -0.00005 2.12590 A18 2.03036 0.00000 -0.00001 0.00001 0.00000 2.03036 A19 2.12686 0.00000 0.00003 0.00000 0.00003 2.12688 A20 2.12599 -0.00001 0.00001 -0.00003 -0.00001 2.12598 A21 2.03033 0.00000 -0.00004 0.00003 -0.00001 2.03032 A22 2.17747 -0.00001 -0.00003 -0.00003 -0.00006 2.17741 A23 2.01650 0.00000 0.00002 0.00001 0.00003 2.01653 A24 2.08909 0.00001 0.00000 0.00002 0.00002 2.08912 D1 3.08691 0.00002 0.00048 -0.00020 0.00028 3.08719 D2 -1.06766 0.00000 0.00028 -0.00039 -0.00011 -1.06777 D3 0.97676 0.00001 0.00022 -0.00003 0.00019 0.97696 D4 -1.06781 0.00000 0.00049 -0.00037 0.00012 -1.06769 D5 1.06080 -0.00002 0.00029 -0.00056 -0.00027 1.06054 D6 3.10522 -0.00001 0.00024 -0.00020 0.00003 3.10526 D7 0.97676 0.00001 0.00042 -0.00028 0.00013 0.97689 D8 3.10537 0.00000 0.00022 -0.00047 -0.00025 3.10512 D9 -1.13339 0.00000 0.00016 -0.00011 0.00005 -1.13334 D10 2.00898 -0.00001 -0.00075 0.00065 -0.00010 2.00889 D11 -1.11534 0.00001 -0.00044 0.00072 0.00029 -1.11505 D12 -0.10630 0.00001 -0.00084 0.00094 0.00011 -0.10619 D13 3.05256 0.00002 -0.00052 0.00101 0.00049 3.05305 D14 -2.17255 -0.00001 -0.00073 0.00074 0.00002 -2.17254 D15 0.98631 0.00000 -0.00041 0.00082 0.00040 0.98671 D16 2.01757 -0.00002 -0.00221 -0.00402 -0.00623 2.01134 D17 -1.10634 -0.00003 -0.00195 -0.00407 -0.00602 -1.11236 D18 -0.09774 0.00000 -0.00189 -0.00405 -0.00594 -0.10368 D19 3.06154 -0.00001 -0.00164 -0.00410 -0.00573 3.05581 D20 -2.16399 -0.00001 -0.00216 -0.00403 -0.00619 -2.17019 D21 0.99528 -0.00002 -0.00190 -0.00408 -0.00598 0.98930 D22 -3.12690 -0.00002 0.00056 -0.00029 0.00027 -3.12663 D23 0.01693 0.00001 0.00056 0.00046 0.00101 0.01795 D24 -0.00368 -0.00001 0.00030 -0.00025 0.00005 -0.00363 D25 3.14016 0.00002 0.00029 0.00050 0.00080 3.14095 D26 -3.12738 0.00003 0.00045 0.00008 0.00053 -3.12685 D27 -0.00372 0.00001 0.00013 0.00001 0.00013 -0.00359 D28 0.01773 0.00000 0.00045 -0.00048 -0.00003 0.01770 D29 3.14139 -0.00002 0.00013 -0.00056 -0.00043 3.14096 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.011274 0.001800 NO RMS Displacement 0.002951 0.001200 NO Predicted change in Energy=-3.730222D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457877 -0.731422 0.676799 2 6 0 0.749876 -1.035020 -0.249894 3 6 0 1.716922 0.122521 -0.289435 4 6 0 2.953782 0.082438 0.158576 5 6 0 -1.759928 -2.614746 1.692117 6 6 0 -1.462466 -1.857112 0.657875 7 1 0 -0.096444 -0.566812 1.685023 8 1 0 1.248806 -1.930136 0.102327 9 1 0 1.329673 1.037059 -0.706161 10 1 0 3.598698 0.939584 0.119404 11 1 0 -2.474014 -3.413150 1.622892 12 1 0 -1.940801 -2.036689 -0.290256 13 1 0 0.380101 -1.235885 -1.252023 14 1 0 -0.933074 0.187159 0.342462 15 1 0 -1.302914 -2.466076 2.653249 16 1 0 3.374304 -0.811525 0.581362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552288 0.000000 3 C 2.528354 1.508855 0.000000 4 C 3.545467 2.504549 1.316109 0.000000 5 C 2.504619 3.544863 4.848470 5.643192 0.000000 6 C 1.508886 2.528703 3.863270 4.849166 1.316111 7 H 1.083627 2.163188 2.768024 3.472095 2.638420 8 H 2.163261 1.083616 2.141497 2.638288 3.471109 9 H 2.869744 2.199512 1.077034 2.072873 5.350985 10 H 4.422527 3.485862 2.091847 1.073382 6.619785 11 H 3.485910 4.422250 5.807057 6.619995 1.073388 12 H 2.199542 2.871360 4.247485 5.352485 2.072840 13 H 2.162648 1.086896 2.135167 3.217391 3.892164 14 H 1.086915 2.162621 2.725060 3.892613 3.218062 15 H 2.762150 3.832768 4.947690 5.553178 1.074588 16 H 3.834205 2.761985 2.092281 1.074596 5.553892 6 7 8 9 10 6 C 0.000000 7 H 2.141477 0.000000 8 H 2.768567 2.484608 0.000000 9 H 4.246511 3.213094 3.076432 0.000000 10 H 5.807482 4.286545 3.709121 2.416513 0.000000 11 H 2.091827 3.709224 4.286121 6.300546 7.621326 12 H 1.077035 3.076349 3.215442 4.507427 6.301752 13 H 2.725562 3.049754 1.752398 2.523079 4.119812 14 H 2.135131 1.752397 3.049788 2.634761 4.599224 15 H 2.092322 2.449538 3.647700 5.521603 6.484188 16 H 4.949086 3.650211 2.449185 3.042284 1.824867 11 12 13 14 15 11 H 0.000000 12 H 2.416422 0.000000 13 H 4.599086 2.636829 0.000000 14 H 4.120221 2.522171 2.508360 0.000000 15 H 1.824845 3.042285 4.426857 3.537821 0.000000 16 H 6.485064 5.523683 3.536472 4.428086 5.376488 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558216 -0.309498 -0.538904 2 6 0 0.558118 -0.307435 0.539703 3 6 0 1.929420 -0.346661 -0.088499 4 6 0 2.821809 0.616880 -0.002620 5 6 0 -2.821381 0.617420 0.001486 6 6 0 -1.929773 -0.346704 0.088936 7 1 0 -0.451990 0.573231 -1.158381 8 1 0 0.451863 0.577509 1.155988 9 1 0 2.155809 -1.234825 -0.654109 10 1 0 3.780468 0.545556 -0.480149 11 1 0 -3.780300 0.547376 0.478697 12 1 0 -2.157169 -1.233994 0.655516 13 1 0 0.425957 -1.174510 1.181620 14 1 0 -0.425797 -1.178864 -1.177694 15 1 0 -2.630091 1.517131 -0.554093 16 1 0 2.631391 1.517379 0.551995 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4204963 1.4218581 1.3774183 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 213.2960936277 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) = -231.692602307 A.U. after 9 cycles Convg = 0.3833D-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 -0.000093975 0.000001471 0.000049331 2 6 0.000036138 0.000020995 -0.000061168 3 6 0.000023359 -0.000021899 0.000004358 4 6 0.000006763 0.000001894 -0.000000517 5 6 -0.000004054 -0.000007983 -0.000000645 6 6 0.000005308 0.000016565 0.000002831 7 1 0.000013396 -0.000006893 -0.000005721 8 1 -0.000007420 0.000000156 0.000012901 9 1 -0.000000825 -0.000003481 -0.000004078 10 1 0.000000933 0.000000536 -0.000001472 11 1 0.000005511 -0.000002176 -0.000001144 12 1 0.000010455 -0.000002610 -0.000002518 13 1 -0.000012497 0.000005365 0.000006528 14 1 0.000017274 -0.000015373 -0.000003103 15 1 0.000000007 0.000004732 0.000000074 16 1 -0.000000373 0.000008703 0.000004343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093975 RMS 0.000020311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000056794 RMS 0.000012847 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -4.53D-07 DEPred=-3.73D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 1.49D-02 DXMaxT set to 1.47D+00 ITU= 0 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00198 0.00223 0.00257 0.01724 0.01964 Eigenvalues --- 0.03180 0.03233 0.03376 0.04028 0.04288 Eigenvalues --- 0.05052 0.05439 0.05493 0.09203 0.09419 Eigenvalues --- 0.12756 0.13080 0.15911 0.15999 0.16003 Eigenvalues --- 0.16013 0.16156 0.16350 0.21151 0.22143 Eigenvalues --- 0.22430 0.23230 0.28414 0.31585 0.33057 Eigenvalues --- 0.35147 0.35413 0.35486 0.35883 0.36434 Eigenvalues --- 0.36640 0.36673 0.36802 0.36896 0.36991 Eigenvalues --- 0.62962 0.63397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.67791358D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23386 -0.24111 -0.01411 0.01329 0.00807 Iteration 1 RMS(Cart)= 0.00092833 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93340 0.00006 0.00008 0.00014 0.00022 2.93362 R2 2.85138 -0.00002 -0.00006 0.00000 -0.00006 2.85132 R3 2.04776 0.00000 -0.00001 0.00000 -0.00001 2.04774 R4 2.05397 -0.00002 0.00000 -0.00005 -0.00005 2.05392 R5 2.85132 0.00001 0.00004 0.00000 0.00005 2.85137 R6 2.04774 0.00000 0.00000 0.00000 0.00000 2.04773 R7 2.05394 0.00000 -0.00003 0.00000 -0.00003 2.05391 R8 2.48709 0.00001 0.00000 0.00001 0.00001 2.48710 R9 2.03530 0.00000 -0.00001 0.00000 -0.00001 2.03529 R10 2.02840 0.00000 0.00000 0.00001 0.00000 2.02840 R11 2.03069 -0.00001 0.00000 -0.00001 -0.00001 2.03068 R12 2.48709 0.00000 0.00000 0.00000 0.00000 2.48709 R13 2.02841 0.00000 0.00000 -0.00001 0.00000 2.02840 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 A1 1.94401 -0.00002 -0.00014 -0.00001 -0.00014 1.94387 A2 1.90249 0.00000 -0.00004 -0.00008 -0.00012 1.90237 A3 1.89845 0.00000 0.00004 -0.00010 -0.00007 1.89838 A4 1.92523 0.00001 -0.00001 0.00008 0.00007 1.92530 A5 1.91300 0.00002 0.00012 0.00004 0.00015 1.91315 A6 1.87931 0.00000 0.00004 0.00007 0.00010 1.87941 A7 1.94364 0.00005 -0.00002 0.00014 0.00011 1.94375 A8 1.90260 -0.00003 -0.00003 -0.00019 -0.00022 1.90238 A9 1.89850 -0.00002 0.00004 -0.00011 -0.00007 1.89843 A10 1.92531 -0.00001 -0.00004 0.00003 0.00000 1.92531 A11 1.91310 -0.00001 0.00004 0.00006 0.00010 1.91320 A12 1.87935 0.00001 0.00002 0.00006 0.00008 1.87943 A13 2.17735 0.00003 0.00002 0.00004 0.00006 2.17741 A14 2.01653 -0.00002 -0.00002 -0.00002 -0.00004 2.01649 A15 2.08917 -0.00001 0.00000 -0.00003 -0.00002 2.08915 A16 2.12693 0.00000 -0.00001 0.00000 0.00000 2.12692 A17 2.12590 0.00001 0.00001 0.00001 0.00002 2.12592 A18 2.03036 0.00000 -0.00001 -0.00001 -0.00002 2.03034 A19 2.12688 0.00000 0.00002 0.00000 0.00002 2.12691 A20 2.12598 0.00000 -0.00002 -0.00001 -0.00004 2.12594 A21 2.03032 0.00000 0.00000 0.00001 0.00001 2.03033 A22 2.17741 0.00000 -0.00004 0.00005 0.00002 2.17743 A23 2.01653 -0.00001 0.00000 -0.00004 -0.00004 2.01649 A24 2.08912 0.00000 0.00003 -0.00001 0.00001 2.08913 D1 3.08719 0.00001 0.00021 0.00029 0.00050 3.08769 D2 -1.06777 0.00001 0.00013 0.00029 0.00042 -1.06734 D3 0.97696 0.00000 0.00015 0.00020 0.00035 0.97731 D4 -1.06769 0.00000 0.00008 0.00033 0.00042 -1.06728 D5 1.06054 0.00000 0.00000 0.00034 0.00034 1.06087 D6 3.10526 -0.00001 0.00002 0.00025 0.00027 3.10553 D7 0.97689 0.00000 0.00013 0.00031 0.00044 0.97733 D8 3.10512 0.00000 0.00004 0.00032 0.00036 3.10548 D9 -1.13334 -0.00001 0.00007 0.00022 0.00029 -1.13305 D10 2.00889 0.00000 -0.00078 0.00119 0.00041 2.00930 D11 -1.11505 0.00001 -0.00055 0.00138 0.00084 -1.11422 D12 -0.10619 0.00001 -0.00063 0.00124 0.00061 -0.10559 D13 3.05305 0.00002 -0.00040 0.00143 0.00103 3.05408 D14 -2.17254 -0.00001 -0.00074 0.00108 0.00034 -2.17220 D15 0.98671 0.00000 -0.00052 0.00128 0.00077 0.98747 D16 2.01134 -0.00001 -0.00143 -0.00059 -0.00202 2.00932 D17 -1.11236 -0.00001 -0.00146 -0.00036 -0.00182 -1.11418 D18 -0.10368 0.00000 -0.00135 -0.00047 -0.00181 -0.10549 D19 3.05581 0.00000 -0.00138 -0.00024 -0.00162 3.05419 D20 -2.17019 0.00000 -0.00137 -0.00060 -0.00197 -2.17216 D21 0.98930 -0.00001 -0.00140 -0.00037 -0.00177 0.98753 D22 -3.12663 0.00000 -0.00001 0.00025 0.00024 -3.12639 D23 0.01795 -0.00001 0.00013 -0.00008 0.00005 0.01800 D24 -0.00363 0.00000 0.00002 0.00002 0.00004 -0.00359 D25 3.14095 -0.00001 0.00016 -0.00032 -0.00016 3.14080 D26 -3.12685 0.00001 0.00029 0.00008 0.00037 -3.12648 D27 -0.00359 0.00000 0.00005 -0.00012 -0.00007 -0.00366 D28 0.01770 0.00001 0.00018 0.00017 0.00035 0.01805 D29 3.14096 0.00000 -0.00006 -0.00003 -0.00009 3.14087 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003430 0.001800 NO RMS Displacement 0.000928 0.001200 YES Predicted change in Energy=-5.905076D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457825 -0.731325 0.676818 2 6 0 0.749512 -1.034788 -0.250654 3 6 0 1.717031 0.122396 -0.290043 4 6 0 2.953414 0.082283 0.159296 5 6 0 -1.759552 -2.614737 1.692347 6 6 0 -1.462308 -1.857071 0.658065 7 1 0 -0.095740 -0.567034 1.684853 8 1 0 1.248193 -1.930245 0.101043 9 1 0 1.330460 1.036788 -0.707706 10 1 0 3.598561 0.939267 0.120331 11 1 0 -2.473336 -3.413412 1.623164 12 1 0 -1.940467 -2.036923 -0.290103 13 1 0 0.379151 -1.235073 -1.252667 14 1 0 -0.933083 0.187350 0.342918 15 1 0 -1.302615 -2.465811 2.653478 16 1 0 3.373249 -0.811478 0.583177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552403 0.000000 3 C 2.528568 1.508879 0.000000 4 C 3.544904 2.504614 1.316115 0.000000 5 C 2.504603 3.544982 4.848546 5.642359 0.000000 6 C 1.508854 2.528649 3.863339 4.848553 1.316113 7 H 1.083620 2.163199 2.767970 3.470774 2.638450 8 H 2.163198 1.083613 2.141516 2.638454 3.470924 9 H 2.870730 2.199505 1.077030 2.072861 5.351828 10 H 4.422084 3.485915 2.091851 1.073385 6.619030 11 H 3.485892 4.422194 5.807019 6.619094 1.073385 12 H 2.199487 2.870856 4.247345 5.351921 2.072850 13 H 2.162684 1.086882 2.135249 3.218058 3.892382 14 H 1.086887 2.162654 2.725428 3.892251 3.218029 15 H 2.762118 3.833149 4.947867 5.552253 1.074589 16 H 3.833057 2.762090 2.092294 1.074590 5.552266 6 7 8 9 10 6 C 0.000000 7 H 2.141494 0.000000 8 H 2.768112 2.484543 0.000000 9 H 4.247270 3.214129 3.076382 0.000000 10 H 5.806983 4.285385 3.709272 2.416493 0.000000 11 H 2.091839 3.709264 4.285606 6.301277 7.620515 12 H 1.077035 3.076368 3.214332 4.507887 6.301348 13 H 2.725573 3.049725 1.752436 2.522563 4.120373 14 H 2.135194 1.752435 3.049701 2.636091 4.598991 15 H 2.092305 2.449518 3.648065 5.522575 6.483280 16 H 4.947877 3.647921 2.449481 3.042278 1.824856 11 12 13 14 15 11 H 0.000000 12 H 2.416456 0.000000 13 H 4.599157 2.636308 0.000000 14 H 4.120303 2.522484 2.508214 0.000000 15 H 1.824852 3.042280 4.427304 3.537585 0.000000 16 H 6.483379 5.522672 3.537568 4.427175 5.374632 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558106 -0.308813 -0.539394 2 6 0 0.558139 -0.308931 0.539472 3 6 0 1.929637 -0.346732 -0.088447 4 6 0 2.821174 0.617568 -0.002158 5 6 0 -2.821183 0.617576 0.002197 6 6 0 -1.929655 -0.346742 0.088344 7 1 0 -0.451494 0.575037 -1.157192 8 1 0 0.451576 0.574815 1.157417 9 1 0 2.156859 -1.234468 -0.654387 10 1 0 3.779907 0.547283 -0.479700 11 1 0 -3.779992 0.547122 0.479562 12 1 0 -2.156965 -1.234619 0.654038 13 1 0 0.425792 -1.177291 1.179587 14 1 0 -0.425731 -1.177065 -1.179660 15 1 0 -2.629895 1.517883 -0.552419 16 1 0 2.629902 1.517751 0.552665 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4124314 1.4221210 1.3775661 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 213.2968407226 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) = -231.692602369 A.U. after 8 cycles Convg = 0.4970D-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 -0.000030847 0.000013782 0.000015898 2 6 0.000024534 0.000006816 -0.000015597 3 6 -0.000008150 -0.000014438 0.000009128 4 6 -0.000006383 0.000000091 0.000007107 5 6 -0.000002367 0.000001900 0.000001266 6 6 0.000017118 -0.000008636 -0.000007362 7 1 0.000002292 -0.000001530 -0.000000552 8 1 0.000002258 -0.000002926 0.000002102 9 1 0.000000551 0.000001154 -0.000004417 10 1 -0.000000101 -0.000001576 -0.000006559 11 1 -0.000001475 0.000002688 -0.000000309 12 1 -0.000001864 0.000002088 0.000000914 13 1 -0.000001116 0.000002766 0.000000686 14 1 0.000001879 -0.000001855 0.000000542 15 1 0.000001410 -0.000000681 -0.000000415 16 1 0.000002261 0.000000357 -0.000002433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030847 RMS 0.000008303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018705 RMS 0.000004425 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -6.15D-08 DEPred=-5.91D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 5.02D-03 DXMaxT set to 1.47D+00 ITU= 0 0 1 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00194 0.00226 0.00263 0.01808 0.02030 Eigenvalues --- 0.03178 0.03294 0.03442 0.04094 0.04270 Eigenvalues --- 0.05079 0.05366 0.05498 0.09051 0.09413 Eigenvalues --- 0.12766 0.13015 0.15825 0.16000 0.16007 Eigenvalues --- 0.16026 0.16162 0.16349 0.19874 0.22147 Eigenvalues --- 0.22213 0.23056 0.26480 0.31727 0.33648 Eigenvalues --- 0.35213 0.35334 0.35563 0.35894 0.36457 Eigenvalues --- 0.36639 0.36678 0.36800 0.36882 0.37067 Eigenvalues --- 0.62969 0.63514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.24722809D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92472 0.15470 -0.12794 0.03915 0.00937 Iteration 1 RMS(Cart)= 0.00010711 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.93362 0.00002 0.00001 0.00006 0.00007 2.93369 R2 2.85132 -0.00001 -0.00002 0.00000 -0.00002 2.85130 R3 2.04774 0.00000 0.00000 -0.00001 0.00000 2.04774 R4 2.05392 0.00000 0.00000 -0.00001 -0.00001 2.05391 R5 2.85137 -0.00002 -0.00003 -0.00002 -0.00005 2.85132 R6 2.04773 0.00000 0.00001 0.00000 0.00001 2.04774 R7 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R8 2.48710 0.00000 -0.00001 0.00000 0.00000 2.48709 R9 2.03529 0.00000 0.00001 0.00000 0.00001 2.03530 R10 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R11 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R12 2.48709 0.00000 0.00000 0.00000 0.00000 2.48709 R13 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 A1 1.94387 -0.00001 -0.00007 -0.00001 -0.00008 1.94379 A2 1.90237 0.00000 0.00000 -0.00002 -0.00002 1.90236 A3 1.89838 0.00000 0.00002 -0.00001 0.00001 1.89839 A4 1.92530 0.00000 0.00001 0.00000 0.00001 1.92532 A5 1.91315 0.00000 0.00002 0.00002 0.00004 1.91319 A6 1.87941 0.00000 0.00001 0.00002 0.00003 1.87944 A7 1.94375 0.00001 0.00004 0.00000 0.00004 1.94379 A8 1.90238 0.00000 0.00001 -0.00002 -0.00002 1.90236 A9 1.89843 0.00000 0.00002 -0.00005 -0.00004 1.89839 A10 1.92531 0.00000 -0.00002 0.00004 0.00001 1.92532 A11 1.91320 0.00000 -0.00004 0.00002 -0.00002 1.91319 A12 1.87943 0.00000 0.00000 0.00001 0.00001 1.87944 A13 2.17741 0.00000 0.00002 0.00000 0.00002 2.17743 A14 2.01649 0.00000 -0.00002 0.00002 -0.00001 2.01648 A15 2.08915 0.00000 0.00000 -0.00002 -0.00002 2.08914 A16 2.12692 0.00000 -0.00002 0.00000 -0.00002 2.12690 A17 2.12592 0.00000 0.00002 0.00000 0.00002 2.12594 A18 2.03034 0.00000 0.00000 0.00000 0.00000 2.03034 A19 2.12691 0.00000 0.00000 -0.00001 0.00000 2.12690 A20 2.12594 0.00000 -0.00001 0.00001 0.00000 2.12594 A21 2.03033 0.00000 0.00001 0.00000 0.00001 2.03034 A22 2.17743 0.00000 -0.00001 0.00001 0.00000 2.17743 A23 2.01649 0.00000 0.00000 -0.00001 -0.00001 2.01648 A24 2.08913 0.00000 0.00001 0.00000 0.00000 2.08913 D1 3.08769 0.00000 -0.00004 0.00000 -0.00005 3.08764 D2 -1.06734 0.00000 -0.00004 0.00003 -0.00002 -1.06736 D3 0.97731 0.00000 -0.00003 0.00000 -0.00003 0.97728 D4 -1.06728 0.00000 -0.00007 -0.00002 -0.00009 -1.06737 D5 1.06087 0.00000 -0.00007 0.00001 -0.00006 1.06082 D6 3.10553 0.00000 -0.00005 -0.00002 -0.00007 3.10546 D7 0.97733 0.00000 -0.00004 -0.00001 -0.00006 0.97727 D8 3.10548 0.00000 -0.00004 0.00002 -0.00003 3.10545 D9 -1.13305 0.00000 -0.00003 -0.00001 -0.00004 -1.13309 D10 2.00930 0.00000 -0.00015 0.00022 0.00007 2.00937 D11 -1.11422 0.00000 -0.00011 0.00003 -0.00008 -1.11430 D12 -0.10559 0.00000 -0.00012 0.00025 0.00013 -0.10545 D13 3.05408 0.00000 -0.00008 0.00006 -0.00002 3.05407 D14 -2.17220 0.00000 -0.00015 0.00022 0.00006 -2.17213 D15 0.98747 0.00000 -0.00011 0.00003 -0.00009 0.98738 D16 2.00932 0.00000 0.00002 -0.00001 0.00001 2.00933 D17 -1.11418 0.00000 -0.00008 -0.00010 -0.00018 -1.11436 D18 -0.10549 0.00000 0.00000 -0.00001 -0.00001 -0.10550 D19 3.05419 0.00000 -0.00010 -0.00010 -0.00019 3.05400 D20 -2.17216 0.00000 0.00004 -0.00006 -0.00002 -2.17218 D21 0.98753 0.00000 -0.00006 -0.00015 -0.00021 0.98732 D22 -3.12639 -0.00001 -0.00015 -0.00008 -0.00023 -3.12662 D23 0.01800 0.00000 -0.00004 -0.00001 -0.00004 0.01795 D24 -0.00359 0.00000 -0.00005 0.00001 -0.00003 -0.00363 D25 3.14080 0.00000 0.00006 0.00009 0.00015 3.14095 D26 -3.12648 0.00000 0.00005 -0.00018 -0.00013 -3.12660 D27 -0.00366 0.00000 0.00001 0.00002 0.00003 -0.00363 D28 0.01805 0.00000 -0.00002 -0.00007 -0.00009 0.01796 D29 3.14087 0.00000 -0.00006 0.00013 0.00007 3.14094 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000480 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-5.468153D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5524 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5089 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0836 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5089 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0836 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0869 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3161 -DE/DX = 0.0 ! ! R9 R(3,9) 1.077 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0746 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3161 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0734 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(6,12) 1.077 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3755 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.998 -DE/DX = 0.0 ! ! A3 A(2,1,14) 108.7692 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.3118 -DE/DX = 0.0 ! ! A5 A(6,1,14) 109.6156 -DE/DX = 0.0 ! ! A6 A(7,1,14) 107.6823 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.3687 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.9983 -DE/DX = 0.0 ! ! A9 A(1,2,13) 108.7719 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.3121 -DE/DX = 0.0 ! ! A11 A(3,2,13) 109.6185 -DE/DX = 0.0 ! ! A12 A(8,2,13) 107.6833 -DE/DX = 0.0 ! ! A13 A(2,3,4) 124.7561 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.5363 -DE/DX = 0.0 ! ! A15 A(4,3,9) 119.6996 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.8637 -DE/DX = 0.0 ! ! A17 A(3,4,16) 121.8062 -DE/DX = 0.0 ! ! A18 A(10,4,16) 116.3299 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.8627 -DE/DX = 0.0 ! ! A20 A(6,5,15) 121.8076 -DE/DX = 0.0 ! ! A21 A(11,5,15) 116.3296 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.7573 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.5364 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.6983 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 176.9116 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -61.1543 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) 55.9957 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -61.1505 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) 60.7836 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 177.9336 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) 55.9968 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 177.9308 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) -64.9192 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 115.1243 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) -63.84 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -6.0496 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 174.9861 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) -124.4577 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) 56.578 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 115.1257 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -63.8378 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -6.0441 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 174.9923 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) -124.4554 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) 56.5811 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) -179.1291 -DE/DX = 0.0 ! ! D23 D(2,3,4,16) 1.0311 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.2058 -DE/DX = 0.0 ! ! D25 D(9,3,4,16) 179.9545 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -179.1338 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -0.2097 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) 1.0344 -DE/DX = 0.0 ! ! D29 D(15,5,6,12) 179.9585 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.457825 -0.731325 0.676818 2 6 0 0.749512 -1.034788 -0.250654 3 6 0 1.717031 0.122396 -0.290043 4 6 0 2.953414 0.082283 0.159296 5 6 0 -1.759552 -2.614737 1.692347 6 6 0 -1.462308 -1.857071 0.658065 7 1 0 -0.095740 -0.567034 1.684853 8 1 0 1.248193 -1.930245 0.101043 9 1 0 1.330460 1.036788 -0.707706 10 1 0 3.598561 0.939267 0.120331 11 1 0 -2.473336 -3.413412 1.623164 12 1 0 -1.940467 -2.036923 -0.290103 13 1 0 0.379151 -1.235073 -1.252667 14 1 0 -0.933083 0.187350 0.342918 15 1 0 -1.302615 -2.465811 2.653478 16 1 0 3.373249 -0.811478 0.583177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552403 0.000000 3 C 2.528568 1.508879 0.000000 4 C 3.544904 2.504614 1.316115 0.000000 5 C 2.504603 3.544982 4.848546 5.642359 0.000000 6 C 1.508854 2.528649 3.863339 4.848553 1.316113 7 H 1.083620 2.163199 2.767970 3.470774 2.638450 8 H 2.163198 1.083613 2.141516 2.638454 3.470924 9 H 2.870730 2.199505 1.077030 2.072861 5.351828 10 H 4.422084 3.485915 2.091851 1.073385 6.619030 11 H 3.485892 4.422194 5.807019 6.619094 1.073385 12 H 2.199487 2.870856 4.247345 5.351921 2.072850 13 H 2.162684 1.086882 2.135249 3.218058 3.892382 14 H 1.086887 2.162654 2.725428 3.892251 3.218029 15 H 2.762118 3.833149 4.947867 5.552253 1.074589 16 H 3.833057 2.762090 2.092294 1.074590 5.552266 6 7 8 9 10 6 C 0.000000 7 H 2.141494 0.000000 8 H 2.768112 2.484543 0.000000 9 H 4.247270 3.214129 3.076382 0.000000 10 H 5.806983 4.285385 3.709272 2.416493 0.000000 11 H 2.091839 3.709264 4.285606 6.301277 7.620515 12 H 1.077035 3.076368 3.214332 4.507887 6.301348 13 H 2.725573 3.049725 1.752436 2.522563 4.120373 14 H 2.135194 1.752435 3.049701 2.636091 4.598991 15 H 2.092305 2.449518 3.648065 5.522575 6.483280 16 H 4.947877 3.647921 2.449481 3.042278 1.824856 11 12 13 14 15 11 H 0.000000 12 H 2.416456 0.000000 13 H 4.599157 2.636308 0.000000 14 H 4.120303 2.522484 2.508214 0.000000 15 H 1.824852 3.042280 4.427304 3.537585 0.000000 16 H 6.483379 5.522672 3.537568 4.427175 5.374632 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.558106 -0.308813 -0.539394 2 6 0 0.558139 -0.308931 0.539472 3 6 0 1.929637 -0.346732 -0.088447 4 6 0 2.821174 0.617568 -0.002158 5 6 0 -2.821183 0.617576 0.002197 6 6 0 -1.929655 -0.346742 0.088344 7 1 0 -0.451494 0.575037 -1.157192 8 1 0 0.451576 0.574815 1.157417 9 1 0 2.156859 -1.234468 -0.654387 10 1 0 3.779907 0.547283 -0.479700 11 1 0 -3.779992 0.547122 0.479562 12 1 0 -2.156965 -1.234619 0.654038 13 1 0 0.425792 -1.177291 1.179587 14 1 0 -0.425731 -1.177065 -1.179660 15 1 0 -2.629895 1.517883 -0.552419 16 1 0 2.629902 1.517751 0.552665 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4124314 1.4221210 1.3775661 ********************************************************************** 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 -- -11.17263 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97652 -0.86590 Alpha occ. eigenvalues -- -0.75996 -0.75536 -0.66086 -0.63385 -0.60300 Alpha occ. eigenvalues -- -0.59555 -0.54875 -0.51609 -0.50736 -0.48284 Alpha occ. eigenvalues -- -0.46332 -0.37325 -0.35181 Alpha virt. eigenvalues -- 0.18367 0.19669 0.27886 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30702 0.33670 0.35885 0.36286 0.36851 Alpha virt. eigenvalues -- 0.38329 0.39351 0.43976 0.51374 0.52701 Alpha virt. eigenvalues -- 0.60496 0.60504 0.86229 0.89316 0.93989 Alpha virt. eigenvalues -- 0.94998 0.97507 0.99922 1.01452 1.02002 Alpha virt. eigenvalues -- 1.08621 1.10571 1.12084 1.12152 1.12707 Alpha virt. eigenvalues -- 1.16560 1.19381 1.28794 1.31662 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39103 1.41123 1.41350 Alpha virt. eigenvalues -- 1.45482 1.47145 1.62023 1.64192 1.73403 Alpha virt. eigenvalues -- 1.73434 1.79837 1.99835 2.14842 2.23391 Alpha virt. eigenvalues -- 2.53131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464876 0.233678 -0.081866 0.000819 -0.079766 0.272585 2 C 0.233678 5.464849 0.272596 -0.079764 0.000819 -0.081844 3 C -0.081866 0.272596 5.269477 0.545287 -0.000035 0.004570 4 C 0.000819 -0.079764 0.545287 5.194362 0.000000 -0.000035 5 C -0.079766 0.000819 -0.000035 0.000000 5.194363 0.545289 6 C 0.272585 -0.081844 0.004570 -0.000035 0.545289 5.269467 7 H 0.389215 -0.042668 0.000413 0.000843 0.001735 -0.047375 8 H -0.042668 0.389213 -0.047373 0.001736 0.000843 0.000413 9 H -0.000069 -0.040293 0.397883 -0.040749 0.000000 -0.000063 10 H -0.000068 0.002631 -0.051322 0.396080 0.000000 0.000001 11 H 0.002631 -0.000068 0.000001 0.000000 0.396081 -0.051324 12 H -0.040295 -0.000069 -0.000063 0.000000 -0.040750 0.397885 13 H -0.050089 0.385496 -0.048096 0.000966 0.000192 0.000340 14 H 0.385495 -0.050094 0.000339 0.000192 0.000966 -0.048105 15 H -0.001869 0.000055 -0.000002 0.000000 0.399769 -0.054733 16 H 0.000055 -0.001870 -0.054735 0.399769 0.000000 -0.000002 7 8 9 10 11 12 1 C 0.389215 -0.042668 -0.000069 -0.000068 0.002631 -0.040295 2 C -0.042668 0.389213 -0.040293 0.002631 -0.000068 -0.000069 3 C 0.000413 -0.047373 0.397883 -0.051322 0.000001 -0.000063 4 C 0.000843 0.001736 -0.040749 0.396080 0.000000 0.000000 5 C 0.001735 0.000843 0.000000 0.000000 0.396081 -0.040750 6 C -0.047375 0.000413 -0.000063 0.000001 -0.051324 0.397885 7 H 0.488037 -0.001120 0.000191 -0.000009 0.000057 0.002134 8 H -0.001120 0.488036 0.002134 0.000057 -0.000009 0.000191 9 H 0.000191 0.002134 0.460070 -0.002132 0.000000 0.000002 10 H -0.000009 0.000057 -0.002132 0.466458 0.000000 0.000000 11 H 0.000057 -0.000009 0.000000 0.000000 0.466461 -0.002133 12 H 0.002134 0.000191 0.000002 0.000000 -0.002133 0.460076 13 H 0.003074 -0.022516 -0.000488 -0.000062 0.000000 0.001576 14 H -0.022517 0.003075 0.001577 0.000000 -0.000062 -0.000488 15 H 0.002200 0.000054 0.000000 0.000000 -0.021614 0.002314 16 H 0.000055 0.002200 0.002314 -0.021614 0.000000 0.000000 13 14 15 16 1 C -0.050089 0.385495 -0.001869 0.000055 2 C 0.385496 -0.050094 0.000055 -0.001870 3 C -0.048096 0.000339 -0.000002 -0.054735 4 C 0.000966 0.000192 0.000000 0.399769 5 C 0.000192 0.000966 0.399769 0.000000 6 C 0.000340 -0.048105 -0.054733 -0.000002 7 H 0.003074 -0.022517 0.002200 0.000055 8 H -0.022516 0.003075 0.000054 0.002200 9 H -0.000488 0.001577 0.000000 0.002314 10 H -0.000062 0.000000 0.000000 -0.021614 11 H 0.000000 -0.000062 -0.021614 0.000000 12 H 0.001576 -0.000488 0.002314 0.000000 13 H 0.512168 -0.000966 0.000004 0.000058 14 H -0.000966 0.512186 0.000058 0.000004 15 H 0.000004 0.000058 0.468203 0.000000 16 H 0.000058 0.000004 0.000000 0.468204 Mulliken atomic charges: 1 1 C -0.452664 2 C -0.452667 3 C -0.207072 4 C -0.419506 5 C -0.419505 6 C -0.207069 7 H 0.225734 8 H 0.225734 9 H 0.219624 10 H 0.209982 11 H 0.209980 12 H 0.219620 13 H 0.218343 14 H 0.218340 15 H 0.205563 16 H 0.205563 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008590 2 C -0.008590 3 C 0.012551 4 C -0.003961 5 C -0.003962 6 C 0.012551 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2020 Z= -0.0001 Tot= 0.2020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1943 YY= -37.1304 ZZ= -40.7046 XY= 0.0005 XZ= -1.8709 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1845 YY= 1.8794 ZZ= -1.6948 XY= 0.0005 XZ= -1.8709 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0029 YYY= -0.0815 ZZZ= -0.0001 XYY= -0.0010 XXY= 4.8089 XXZ= -0.0015 XZZ= 0.0020 YZZ= -0.7234 YYZ= 0.0000 XYZ= 5.0203 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2629 YYYY= -120.6660 ZZZZ= -94.9180 XXXY= 0.0083 XXXZ= -41.5915 YYYX= 0.0000 YYYZ= -0.0002 ZZZX= -1.2368 ZZZY= 0.0012 XXYY= -185.2385 XXZZ= -198.6941 YYZZ= -33.6499 XXYZ= 0.0004 YYXZ= 1.9382 ZZXY= 0.0005 N-N= 2.132968407226D+02 E-N=-9.647742775112D+02 KE= 2.312828297224D+02 1|1|UNPC-CHWS-LAP70|FOpt|RHF|3-21G|C6H10|AHL10|26-Nov-2012|0||# opt hf /3-21g geom=connectivity||Title Card Required||0,1|C,-0.4578253099,-0. 7313254637,0.6768177828|C,0.749511716,-1.0347876803,-0.2506541327|C,1. 717030563,0.1223955825,-0.2900426527|C,2.9534141591,0.0822826964,0.159 2959348|C,-1.7595521108,-2.6147374284,1.6923474693|C,-1.4623079658,-1. 8570708597,0.6580647767|H,-0.0957395574,-0.567033971,1.6848525203|H,1. 2481933599,-1.930244997,0.101043153|H,1.3304595841,1.0367881209,-0.707 7055106|H,3.5985605829,0.9392671223,0.1203305688|H,-2.4733364546,-3.41 34118467,1.6231637353|H,-1.940466532,-2.0369226394,-0.2901026339|H,0.3 791507286,-1.2350726831,-1.2526674471|H,-0.9330827451,0.1873503637,0.3 429177611|H,-1.3026147486,-2.4658111969,2.6534778832|H,3.3732494103,-0 .8114775997,0.5831769417||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6 926024|RMSD=4.970e-009|RMSF=8.303e-006|Dipole=-0.0387174,0.0328976,-0. 061116|Quadrupole=-0.4378839,0.4800123,-0.0421285,0.6443817,1.50843,-0 .9009487|PG=C01 [X(C6H10)]||@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 14:39:14 2012.