Entering Link 1 = C:\G09W\l1.exe PID= 4912. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 09-Mar-2013 ****************************************** %chk=rl_gauche15hexadieneopt6.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; -------------------------------- 15hexadiene optimization gauche6 -------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.18481 1.03193 0.53455 C -1.47611 0.06736 -0.10101 H -2.10995 1.13883 1.59656 H -2.81922 1.6866 -0.02566 H -1.55098 -0.03954 -1.16302 C 0.62308 -1.31558 -0.17252 C -0.56303 -0.87487 0.70527 H 1.25749 -1.97025 0.38768 H 0.25593 -1.82818 -1.03701 H -0.19588 -0.36227 1.56975 H -1.11988 -1.73592 1.01087 C 1.42453 -0.0763 -0.61237 C 1.47023 1.01896 0.18442 H 1.9453 -0.08002 -1.54708 H 2.02708 1.88002 -0.12119 H 0.94946 1.02268 1.11913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,7) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(6,12) 1.54 estimate D2E/DX2 ! ! R10 R(7,10) 1.07 estimate D2E/DX2 ! ! R11 R(7,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,7) 120.0 estimate D2E/DX2 ! ! A7 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A8 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A9 A(7,6,12) 109.4712 estimate D2E/DX2 ! ! A10 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A11 A(8,6,12) 109.4712 estimate D2E/DX2 ! ! A12 A(9,6,12) 109.4712 estimate D2E/DX2 ! ! A13 A(2,7,6) 109.4712 estimate D2E/DX2 ! ! A14 A(2,7,10) 109.4712 estimate D2E/DX2 ! ! A15 A(2,7,11) 109.4712 estimate D2E/DX2 ! ! A16 A(6,7,10) 109.4712 estimate D2E/DX2 ! ! A17 A(6,7,11) 109.4712 estimate D2E/DX2 ! ! A18 A(10,7,11) 109.4712 estimate D2E/DX2 ! ! A19 A(6,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(6,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9999 estimate D2E/DX2 ! ! D2 D(3,1,2,7) -0.0001 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,2,7) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,7,6) -150.0 estimate D2E/DX2 ! ! D6 D(1,2,7,10) -30.0 estimate D2E/DX2 ! ! D7 D(1,2,7,11) 90.0 estimate D2E/DX2 ! ! D8 D(5,2,7,6) 30.0 estimate D2E/DX2 ! ! D9 D(5,2,7,10) 150.0 estimate D2E/DX2 ! ! D10 D(5,2,7,11) -90.0 estimate D2E/DX2 ! ! D11 D(8,6,7,2) 180.0 estimate D2E/DX2 ! ! D12 D(8,6,7,10) 60.0 estimate D2E/DX2 ! ! D13 D(8,6,7,11) -60.0 estimate D2E/DX2 ! ! D14 D(9,6,7,2) -60.0 estimate D2E/DX2 ! ! D15 D(9,6,7,10) 180.0 estimate D2E/DX2 ! ! D16 D(9,6,7,11) 60.0 estimate D2E/DX2 ! ! D17 D(12,6,7,2) 60.0 estimate D2E/DX2 ! ! D18 D(12,6,7,10) -60.0 estimate D2E/DX2 ! ! D19 D(12,6,7,11) 180.0 estimate D2E/DX2 ! ! D20 D(7,6,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(7,6,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(8,6,12,13) -90.0 estimate D2E/DX2 ! ! D23 D(8,6,12,14) 90.0 estimate D2E/DX2 ! ! D24 D(9,6,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(9,6,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(6,12,13,15) 180.0 estimate D2E/DX2 ! ! D27 D(6,12,13,16) -0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9999 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 -2.184808 1.031929 0.534547 2 6 0 -1.476115 0.067363 -0.101010 3 1 0 -2.109945 1.138835 1.596558 4 1 0 -2.819222 1.686596 -0.025658 5 1 0 -1.550979 -0.039545 -1.163021 6 6 0 0.623079 -1.315583 -0.172521 7 6 0 -0.563032 -0.874868 0.705266 8 1 0 1.257493 -1.970250 0.387684 9 1 0 0.255928 -1.828185 -1.037009 10 1 0 -0.195882 -0.362267 1.569755 11 1 0 -1.119885 -1.735925 1.010874 12 6 0 1.424530 -0.076305 -0.612368 13 6 0 1.470231 1.018962 0.184419 14 1 0 1.945299 -0.080017 -1.547079 15 1 0 2.027084 1.880019 -0.121189 16 1 0 0.949461 1.022675 1.119130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 3.052261 2.425200 0.000000 6 C 3.727598 2.514809 4.077159 4.569911 2.708485 7 C 2.509019 1.540000 2.691159 3.490808 2.272510 8 H 4.569911 3.444314 4.739982 5.492083 3.744306 9 H 4.075197 2.732978 4.619117 4.778395 2.545589 10 H 2.640315 2.148263 2.432625 3.691218 3.067328 11 H 3.003658 2.148263 3.096367 3.959267 2.790944 12 C 3.946000 2.948875 4.341478 4.632653 3.026256 13 C 3.671794 3.109335 3.850477 4.346180 3.473290 14 H 4.756824 3.717379 5.273809 5.304366 3.517542 15 H 4.346180 3.944431 4.540377 4.851105 4.191978 16 H 3.188333 2.878330 3.098612 3.994283 3.548059 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.148263 0.000000 9 H 1.070000 2.148263 1.747303 0.000000 10 H 2.148263 1.070000 2.468846 3.024610 0.000000 11 H 2.148263 1.070000 2.468846 2.468846 1.747303 12 C 1.540000 2.514809 2.148263 2.148263 2.732978 13 C 2.509019 2.827019 3.003658 3.327561 2.569607 14 H 2.272510 3.463607 2.790944 2.483995 3.791962 15 H 3.490808 3.870547 3.959267 4.210284 3.581719 16 H 2.691159 2.461623 3.096368 3.641061 1.852819 11 12 13 14 15 11 H 0.000000 12 C 3.444314 0.000000 13 C 3.870547 1.355200 0.000000 14 H 4.322095 1.070000 2.105120 0.000000 15 H 4.925447 2.105120 1.070000 2.425200 0.000000 16 H 3.450186 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.279723 0.596807 0.050892 2 6 0 1.272131 -0.202880 0.477304 3 1 0 2.447369 0.733448 -0.997022 4 1 0 2.907624 1.091558 0.762132 5 1 0 1.104487 -0.339523 1.525218 6 6 0 -1.037067 -1.104334 0.053925 7 6 0 0.368424 -0.914951 -0.546350 8 1 0 -1.664968 -1.599084 -0.657315 9 1 0 -0.968629 -1.696862 0.942253 10 1 0 0.299985 -0.322423 -1.434678 11 1 0 0.785503 -1.870645 -0.786336 12 6 0 -1.637350 0.271151 0.399325 13 6 0 -1.291514 1.362740 -0.325518 14 1 0 -2.327484 0.364980 1.211612 15 1 0 -1.708593 2.318435 -0.085532 16 1 0 -0.601378 1.268912 -1.137804 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5517160 2.5543399 2.0354915 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 222.9427384759 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) = -231.674726572 A.U. after 12 cycles Convg = 0.7953D-08 -V/T = 2.0023 ********************************************************************** 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 -- -11.17501 -11.17390 -11.16612 -11.16533 -11.15718 Alpha occ. eigenvalues -- -11.15384 -1.09910 -1.03097 -0.96650 -0.86781 Alpha occ. eigenvalues -- -0.76784 -0.73688 -0.66309 -0.62517 -0.61329 Alpha occ. eigenvalues -- -0.57560 -0.55199 -0.53569 -0.49307 -0.47513 Alpha occ. eigenvalues -- -0.46602 -0.36244 -0.33576 Alpha virt. eigenvalues -- 0.17760 0.19041 0.28263 0.28376 0.30710 Alpha virt. eigenvalues -- 0.32384 0.35071 0.36029 0.37178 0.37690 Alpha virt. eigenvalues -- 0.38906 0.41834 0.43708 0.50291 0.50624 Alpha virt. eigenvalues -- 0.56912 0.60050 0.88590 0.90759 0.93850 Alpha virt. eigenvalues -- 0.95558 0.97076 1.01568 1.02005 1.04586 Alpha virt. eigenvalues -- 1.08335 1.09044 1.10108 1.13187 1.16016 Alpha virt. eigenvalues -- 1.19034 1.24365 1.28636 1.32771 1.34243 Alpha virt. eigenvalues -- 1.36856 1.39165 1.39551 1.40890 1.44548 Alpha virt. eigenvalues -- 1.46485 1.49539 1.57195 1.62871 1.67180 Alpha virt. eigenvalues -- 1.77463 1.80402 2.05767 2.08737 2.21305 Alpha virt. eigenvalues -- 2.54931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.215659 0.542070 0.400912 0.394657 -0.037769 0.002757 2 C 0.542070 5.272646 -0.055061 -0.050747 0.398497 -0.090053 3 H 0.400912 -0.055061 0.469615 -0.019206 0.001989 0.000026 4 H 0.394657 -0.050747 -0.019206 0.466113 -0.001356 -0.000079 5 H -0.037769 0.398497 0.001989 -0.001356 0.443949 -0.002233 6 C 0.002757 -0.090053 0.000026 -0.000079 -0.002233 5.442444 7 C -0.085243 0.274164 -0.001601 0.002644 -0.032995 0.254289 8 H -0.000059 0.003831 0.000001 0.000001 0.000032 0.388713 9 H 0.000030 -0.001590 0.000002 0.000001 0.001772 0.387215 10 H -0.000220 -0.048043 0.001486 0.000056 0.001691 -0.041205 11 H -0.000817 -0.043940 0.000275 -0.000056 0.001012 -0.042064 12 C -0.000433 -0.003358 -0.000001 0.000001 0.000691 0.271128 13 C -0.001135 -0.002239 -0.000026 0.000022 0.000249 -0.086036 14 H 0.000001 -0.000062 0.000000 0.000000 -0.000081 -0.031079 15 H -0.000008 -0.000053 0.000001 0.000000 0.000003 0.002532 16 H 0.000613 -0.000034 0.000086 0.000000 0.000025 -0.002763 7 8 9 10 11 12 1 C -0.085243 -0.000059 0.000030 -0.000220 -0.000817 -0.000433 2 C 0.274164 0.003831 -0.001590 -0.048043 -0.043940 -0.003358 3 H -0.001601 0.000001 0.000002 0.001486 0.000275 -0.000001 4 H 0.002644 0.000001 0.000001 0.000056 -0.000056 0.000001 5 H -0.032995 0.000032 0.001772 0.001691 0.001012 0.000691 6 C 0.254289 0.388713 0.387215 -0.041205 -0.042064 0.271128 7 C 5.453094 -0.041777 -0.042549 0.392931 0.389009 -0.082720 8 H -0.041777 0.485550 -0.023752 -0.001846 -0.000740 -0.043090 9 H -0.042549 -0.023752 0.506821 0.003254 -0.002156 -0.046501 10 H 0.392931 -0.001846 0.003254 0.497397 -0.023869 -0.002945 11 H 0.389009 -0.000740 -0.002156 -0.023869 0.485761 0.003948 12 C -0.082720 -0.043090 -0.046501 -0.002945 0.003948 5.301648 13 C -0.015729 -0.000574 0.002885 -0.001751 0.000203 0.535240 14 H 0.002002 0.000678 -0.001671 -0.000019 -0.000025 0.403366 15 H 0.000141 -0.000061 -0.000043 0.000017 -0.000001 -0.049118 16 H -0.003780 0.000223 0.000037 0.000932 0.000193 -0.053097 13 14 15 16 1 C -0.001135 0.000001 -0.000008 0.000613 2 C -0.002239 -0.000062 -0.000053 -0.000034 3 H -0.000026 0.000000 0.000001 0.000086 4 H 0.000022 0.000000 0.000000 0.000000 5 H 0.000249 -0.000081 0.000003 0.000025 6 C -0.086036 -0.031079 0.002532 -0.002763 7 C -0.015729 0.002002 0.000141 -0.003780 8 H -0.000574 0.000678 -0.000061 0.000223 9 H 0.002885 -0.001671 -0.000043 0.000037 10 H -0.001751 -0.000019 0.000017 0.000932 11 H 0.000203 -0.000025 -0.000001 0.000193 12 C 0.535240 0.403366 -0.049118 -0.053097 13 C 5.223181 -0.040058 0.394929 0.399808 14 H -0.040058 0.444536 -0.001523 0.001880 15 H 0.394929 -0.001523 0.459858 -0.018593 16 H 0.399808 0.001880 -0.018593 0.460705 Mulliken atomic charges: 1 1 C -0.431015 2 C -0.196029 3 H 0.201502 4 H 0.207951 5 H 0.224526 6 C -0.453593 7 C -0.461879 8 H 0.232872 9 H 0.216246 10 H 0.222136 11 H 0.233267 12 C -0.234757 13 C -0.408968 14 H 0.222056 15 H 0.211920 16 H 0.213766 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021562 2 C 0.028497 6 C -0.004475 7 C -0.006476 12 C -0.012702 13 C 0.016717 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 667.9709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2788 Y= -0.3999 Z= 0.0260 Tot= 0.4881 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7524 YY= -38.5945 ZZ= -37.1609 XY= 1.0569 XZ= -1.4795 YZ= -0.3972 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9165 YY= 0.2414 ZZ= 1.6750 XY= 1.0569 XZ= -1.4795 YZ= -0.3972 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6599 YYY= 0.0488 ZZZ= 1.0431 XYY= -2.8732 XXY= 4.6755 XXZ= 4.4316 XZZ= 1.7147 YZZ= -0.4464 YYZ= -0.9093 XYZ= -0.7421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -579.3891 YYYY= -247.7696 ZZZZ= -103.2922 XXXY= 17.7221 XXXZ= -10.7044 YYYX= -8.0524 YYYZ= 1.1248 ZZZX= -2.6697 ZZZY= -2.4387 XXYY= -131.5139 XXZZ= -104.6574 YYZZ= -60.2430 XXYZ= 6.7135 YYXZ= -0.7183 ZZXY= 3.7617 N-N= 2.229427384759D+02 E-N=-9.840618626676D+02 KE= 2.311424262925D+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 0.024168530 -0.037146726 -0.032650708 2 6 -0.022965034 0.031336127 0.047469268 3 1 -0.002368891 0.004481231 0.002043940 4 1 -0.003061912 0.003360965 0.003560435 5 1 0.002329252 -0.003837803 -0.002046791 6 6 0.004788533 0.023498086 -0.001788273 7 6 -0.005958381 0.004138881 -0.029586430 8 1 0.007156261 -0.009377640 0.002504407 9 1 -0.002446454 -0.007318684 -0.007228767 10 1 -0.003178926 -0.001132078 0.008558809 11 1 -0.005234510 -0.008886730 0.004685814 12 6 -0.004969475 0.030770244 0.040923039 13 6 0.006213747 -0.039464297 -0.035862465 14 1 0.000901553 -0.002911391 -0.002351063 15 1 0.000158043 0.003449911 0.003636088 16 1 0.004467666 0.009039903 -0.001867303 ------------------------------------------------------------------- Cartesian Forces: Max 0.047469268 RMS 0.017398677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043340430 RMS 0.011916831 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 --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.22767918D-02 EMin= 2.36824043D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.917 Iteration 1 RMS(Cart)= 0.23915343 RMS(Int)= 0.01267944 Iteration 2 RMS(Cart)= 0.02153149 RMS(Int)= 0.00069303 Iteration 3 RMS(Cart)= 0.00034322 RMS(Int)= 0.00066894 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00066894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04334 0.00000 -0.06955 -0.06955 2.49141 R2 2.02201 0.00231 0.00000 0.00524 0.00524 2.02725 R3 2.02201 0.00201 0.00000 0.00455 0.00455 2.02656 R4 2.02201 0.00225 0.00000 0.00511 0.00511 2.02711 R5 2.91018 -0.00960 0.00000 -0.02774 -0.02774 2.88244 R6 2.91018 0.01149 0.00000 0.03320 0.03320 2.94338 R7 2.02201 0.01129 0.00000 0.02560 0.02560 2.04761 R8 2.02201 0.01019 0.00000 0.02309 0.02309 2.04510 R9 2.91018 0.00296 0.00000 0.00854 0.00854 2.91872 R10 2.02201 0.00528 0.00000 0.01197 0.01197 2.03398 R11 2.02201 0.01121 0.00000 0.02542 0.02542 2.04743 R12 2.56096 -0.04148 0.00000 -0.06656 -0.06656 2.49439 R13 2.02201 0.00250 0.00000 0.00567 0.00567 2.02768 R14 2.02201 0.00182 0.00000 0.00413 0.00413 2.02613 R15 2.02201 -0.00377 0.00000 -0.00856 -0.00856 2.01345 A1 2.09440 0.00296 0.00000 0.01412 0.01412 2.10852 A2 2.09440 0.00396 0.00000 0.01889 0.01888 2.11328 A3 2.09440 -0.00692 0.00000 -0.03301 -0.03301 2.06139 A4 2.09440 -0.00342 0.00000 -0.00741 -0.00746 2.08693 A5 2.09440 0.01567 0.00000 0.05696 0.05691 2.15131 A6 2.09440 -0.01225 0.00000 -0.04955 -0.04960 2.04480 A7 1.91063 -0.00766 0.00000 -0.01143 -0.01311 1.89753 A8 1.91063 -0.01181 0.00000 -0.04347 -0.04348 1.86715 A9 1.91063 0.03980 0.00000 0.15804 0.15710 2.06774 A10 1.91063 0.00315 0.00000 -0.03233 -0.03453 1.87610 A11 1.91063 -0.01228 0.00000 -0.03412 -0.03706 1.87358 A12 1.91063 -0.01120 0.00000 -0.03668 -0.03667 1.87396 A13 1.91063 0.01460 0.00000 0.06153 0.06078 1.97142 A14 1.91063 -0.00427 0.00000 -0.00236 -0.00442 1.90622 A15 1.91063 -0.00459 0.00000 -0.02420 -0.02376 1.88688 A16 1.91063 0.00059 0.00000 0.02451 0.02343 1.93406 A17 1.91063 -0.00552 0.00000 -0.02861 -0.02799 1.88264 A18 1.91063 -0.00083 0.00000 -0.03086 -0.03093 1.87970 A19 2.09440 0.03690 0.00000 0.13415 0.13396 2.22835 A20 2.09440 -0.02131 0.00000 -0.08074 -0.08092 2.01347 A21 2.09440 -0.01558 0.00000 -0.05341 -0.05361 2.04079 A22 2.09440 -0.00016 0.00000 -0.00075 -0.00075 2.09364 A23 2.09440 0.00971 0.00000 0.04630 0.04630 2.14069 A24 2.09440 -0.00955 0.00000 -0.04554 -0.04554 2.04885 D1 3.14159 0.00026 0.00000 0.00169 0.00156 -3.14003 D2 0.00000 0.00116 0.00000 0.02034 0.02047 0.02047 D3 0.00000 0.00008 0.00000 -0.00104 -0.00117 -0.00117 D4 3.14159 0.00099 0.00000 0.01762 0.01774 -3.12385 D5 -2.61799 -0.00310 0.00000 -0.03778 -0.03784 -2.65584 D6 -0.52360 0.00396 0.00000 0.02847 0.02848 -0.49512 D7 1.57080 -0.00247 0.00000 -0.02560 -0.02528 1.54552 D8 0.52360 -0.00220 0.00000 -0.01912 -0.01936 0.50424 D9 2.61799 0.00486 0.00000 0.04712 0.04696 2.66495 D10 -1.57080 -0.00157 0.00000 -0.00694 -0.00680 -1.57759 D11 3.14159 0.00562 0.00000 0.06035 0.06132 -3.08028 D12 1.04720 0.00154 0.00000 0.01056 0.01040 1.05760 D13 -1.04720 0.00556 0.00000 0.05087 0.05120 -0.99600 D14 -1.04720 -0.00244 0.00000 -0.01287 -0.01190 -1.05909 D15 3.14159 -0.00652 0.00000 -0.06266 -0.06281 3.07878 D16 1.04720 -0.00250 0.00000 -0.02235 -0.02202 1.02518 D17 1.04720 0.00098 0.00000 0.01236 0.01218 1.05938 D18 -1.04720 -0.00310 0.00000 -0.03743 -0.03873 -1.08593 D19 3.14159 0.00092 0.00000 0.00288 0.00206 -3.13953 D20 0.52360 0.00319 0.00000 0.05383 0.05362 0.57722 D21 -2.61799 0.00136 0.00000 0.01594 0.01593 -2.60206 D22 -1.57080 -0.00427 0.00000 -0.00805 -0.00746 -1.57825 D23 1.57080 -0.00611 0.00000 -0.04594 -0.04514 1.52565 D24 2.61799 0.00625 0.00000 0.07491 0.07423 2.69222 D25 -0.52360 0.00441 0.00000 0.03702 0.03654 -0.48706 D26 3.14159 -0.00138 0.00000 -0.02606 -0.02621 3.11538 D27 0.00000 -0.00137 0.00000 -0.02590 -0.02605 -0.02605 D28 0.00000 0.00046 0.00000 0.01184 0.01199 0.01199 D29 3.14159 0.00047 0.00000 0.01200 0.01215 -3.12944 Item Value Threshold Converged? Maximum Force 0.043340 0.000450 NO RMS Force 0.011917 0.000300 NO Maximum Displacement 0.907211 0.001800 NO RMS Displacement 0.247214 0.001200 NO Predicted change in Energy=-1.801801D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.428136 0.914168 0.583384 2 6 0 -1.615282 0.083007 -0.038395 3 1 0 -2.436677 0.976204 1.654326 4 1 0 -3.096898 1.548435 0.035185 5 1 0 -1.622231 0.038219 -1.110139 6 6 0 0.608168 -1.201909 -0.143039 7 6 0 -0.660774 -0.856526 0.691536 8 1 0 1.204370 -1.917527 0.410593 9 1 0 0.268633 -1.691277 -1.046607 10 1 0 -0.389410 -0.420976 1.637663 11 1 0 -1.187590 -1.781440 0.893700 12 6 0 1.546566 -0.050688 -0.566880 13 6 0 1.812286 1.059237 0.096293 14 1 0 2.061894 -0.196412 -1.496684 15 1 0 2.507160 1.769874 -0.305853 16 1 0 1.361159 1.291046 1.033298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318397 0.000000 3 H 1.072772 2.082738 0.000000 4 H 1.072409 2.085205 1.839827 0.000000 5 H 2.069973 1.072702 3.030744 2.401491 0.000000 6 C 3.771553 2.570153 4.152804 4.617756 2.729081 7 C 2.504121 1.525322 2.727581 3.485590 2.229574 8 H 4.609062 3.486282 4.814330 5.536672 3.758622 9 H 4.088738 2.777357 4.661459 4.795082 2.563311 10 H 2.655281 2.136805 2.478647 3.711740 3.046494 11 H 2.983547 2.127883 3.121437 3.933265 2.741431 12 C 4.248801 3.208497 4.674879 4.947872 3.216257 13 C 4.270771 3.566425 4.526373 4.933877 3.780722 14 H 5.071533 3.965640 5.616141 5.657230 3.711772 15 H 5.087251 4.462239 5.377150 5.618791 4.549437 16 H 3.834477 3.386308 3.861134 4.575670 3.881303 6 7 8 9 10 6 C 0.000000 7 C 1.557568 0.000000 8 H 1.083547 2.164120 0.000000 9 H 1.082220 2.140501 1.746488 0.000000 10 H 2.185388 1.076336 2.507090 3.041709 0.000000 11 H 2.153005 1.083453 2.444051 2.427654 1.743971 12 C 1.544520 2.665584 2.134863 2.134194 2.957217 13 C 2.572928 3.184414 3.054417 3.354759 3.068276 14 H 2.226365 3.554853 2.708374 2.377599 3.985406 15 H 3.530464 4.234215 3.975862 4.187993 4.119126 16 H 2.857549 2.969357 3.272198 3.796560 2.522056 11 12 13 14 15 11 H 0.000000 12 C 3.550269 0.000000 13 C 4.207679 1.319976 0.000000 14 H 4.334213 1.073002 2.043657 0.000000 15 H 5.263263 2.074927 1.072183 2.341500 0.000000 16 H 3.994468 2.096472 1.065472 3.017345 1.826451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.414181 0.744876 0.033297 2 6 0 1.435316 -0.039254 0.439665 3 1 0 2.633287 0.853879 -1.011188 4 1 0 3.011887 1.293178 0.734847 5 1 0 1.232539 -0.132479 1.488893 6 6 0 -0.859050 -1.128732 0.046457 7 6 0 0.569488 -0.858280 -0.512251 8 1 0 -1.390996 -1.764077 -0.651713 9 1 0 -0.738382 -1.685864 0.966372 10 1 0 0.519549 -0.358744 -1.464338 11 1 0 1.052461 -1.815622 -0.667504 12 6 0 -1.769864 0.079789 0.355390 13 6 0 -1.816720 1.237270 -0.277365 14 1 0 -2.464066 -0.061969 1.161195 15 1 0 -2.519082 1.987063 0.029353 16 1 0 -1.177305 1.470620 -1.097076 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9046064 2.1201470 1.7585495 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5424001433 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) = -231.684841037 A.U. after 13 cycles Convg = 0.6911D-08 -V/T = 2.0021 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 0.004438866 -0.003676093 -0.005119804 2 6 0.001763401 0.000865314 0.007667352 3 1 -0.002031135 0.002850155 0.001170881 4 1 -0.001553252 0.000908819 0.002248172 5 1 0.001170715 -0.001911500 -0.002097136 6 6 0.002447921 0.009345553 -0.002959736 7 6 0.003956229 0.008018933 -0.011936211 8 1 0.000067170 -0.003091218 0.000110942 9 1 0.001103164 -0.002879283 -0.001637389 10 1 0.001734459 0.001148137 0.004931681 11 1 0.001376401 -0.003034082 0.000519398 12 6 -0.008578175 0.000624729 0.008926258 13 6 -0.002489410 -0.009465539 -0.005675925 14 1 -0.000909879 -0.004452340 -0.002777400 15 1 0.000457335 0.002021522 0.001952607 16 1 -0.002953810 0.002726892 0.004676309 ------------------------------------------------------------------- Cartesian Forces: Max 0.011936211 RMS 0.004320193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017331189 RMS 0.004191455 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.01D-02 DEPred=-1.80D-02 R= 5.61D-01 SS= 1.41D+00 RLast= 3.50D-01 DXNew= 5.0454D-01 1.0490D+00 Trust test= 5.61D-01 RLast= 3.50D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00239 0.01239 0.01248 Eigenvalues --- 0.02677 0.02681 0.02681 0.02682 0.03412 Eigenvalues --- 0.03958 0.05275 0.05422 0.09312 0.10116 Eigenvalues --- 0.12784 0.13368 0.15250 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16084 0.21219 0.21991 Eigenvalues --- 0.22023 0.26032 0.28305 0.28519 0.35188 Eigenvalues --- 0.36491 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39249 Eigenvalues --- 0.52893 0.54227 RFO step: Lambda=-3.91176160D-03 EMin= 2.36758403D-03 Quartic linear search produced a step of -0.19496. Iteration 1 RMS(Cart)= 0.13699590 RMS(Int)= 0.00498015 Iteration 2 RMS(Cart)= 0.00708348 RMS(Int)= 0.00015727 Iteration 3 RMS(Cart)= 0.00002240 RMS(Int)= 0.00015601 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49141 -0.00128 0.01356 -0.02622 -0.01266 2.47875 R2 2.02725 0.00135 -0.00102 0.00467 0.00365 2.03089 R3 2.02656 0.00036 -0.00089 0.00231 0.00142 2.02798 R4 2.02711 0.00217 -0.00100 0.00637 0.00538 2.03249 R5 2.88244 -0.00482 0.00541 -0.02254 -0.01714 2.86530 R6 2.94338 -0.00910 -0.00647 -0.01444 -0.02091 2.92246 R7 2.04761 0.00214 -0.00499 0.01326 0.00827 2.05587 R8 2.04510 0.00232 -0.00450 0.01281 0.00831 2.05340 R9 2.91872 -0.01711 -0.00167 -0.04488 -0.04655 2.87217 R10 2.03398 0.00524 -0.00233 0.01528 0.01294 2.04692 R11 2.04743 0.00202 -0.00496 0.01294 0.00799 2.05542 R12 2.49439 -0.00449 0.01298 -0.02994 -0.01697 2.47743 R13 2.02768 0.00257 -0.00111 0.00744 0.00633 2.03401 R14 2.02613 0.00090 -0.00080 0.00334 0.00253 2.02866 R15 2.01345 0.00596 0.00167 0.00985 0.01152 2.02497 A1 2.10852 0.00268 -0.00275 0.01734 0.01459 2.12310 A2 2.11328 0.00151 -0.00368 0.01297 0.00929 2.12257 A3 2.06139 -0.00419 0.00644 -0.03031 -0.02388 2.03751 A4 2.08693 0.00003 0.00145 0.00024 0.00169 2.08862 A5 2.15131 0.00427 -0.01110 0.03337 0.02228 2.17358 A6 2.04480 -0.00430 0.00967 -0.03352 -0.02386 2.02094 A7 1.89753 0.00350 0.00256 -0.00602 -0.00354 1.89398 A8 1.86715 0.00679 0.00848 0.02119 0.02996 1.89711 A9 2.06774 -0.01733 -0.03063 -0.01707 -0.04759 2.02015 A10 1.87610 -0.00338 0.00673 -0.00791 -0.00088 1.87522 A11 1.87358 0.00644 0.00722 0.00107 0.00827 1.88184 A12 1.87396 0.00469 0.00715 0.00911 0.01667 1.89064 A13 1.97142 -0.00223 -0.01185 0.00947 -0.00223 1.96918 A14 1.90622 0.00118 0.00086 0.00014 0.00136 1.90758 A15 1.88688 0.00249 0.00463 0.01346 0.01800 1.90488 A16 1.93406 0.00003 -0.00457 -0.00344 -0.00782 1.92624 A17 1.88264 -0.00099 0.00546 -0.01482 -0.00949 1.87315 A18 1.87970 -0.00038 0.00603 -0.00522 0.00072 1.88042 A19 2.22835 -0.00766 -0.02612 0.01507 -0.01125 2.21710 A20 2.01347 -0.00093 0.01578 -0.03450 -0.01892 1.99455 A21 2.04079 0.00859 0.01045 0.02049 0.03074 2.07153 A22 2.09364 0.00295 0.00015 0.01430 0.01439 2.10804 A23 2.14069 -0.00048 -0.00903 0.01129 0.00221 2.14290 A24 2.04885 -0.00247 0.00888 -0.02559 -0.01676 2.03209 D1 -3.14003 0.00045 -0.00030 0.01495 0.01471 -3.12533 D2 0.02047 0.00052 -0.00399 0.00954 0.00549 0.02595 D3 -0.00117 0.00042 0.00023 0.01425 0.01453 0.01337 D4 -3.12385 0.00049 -0.00346 0.00883 0.00531 -3.11854 D5 -2.65584 0.00043 0.00738 0.07431 0.08168 -2.57416 D6 -0.49512 -0.00021 -0.00555 0.07663 0.07103 -0.42410 D7 1.54552 0.00137 0.00493 0.07798 0.08284 1.62836 D8 0.50424 0.00046 0.00378 0.06869 0.07254 0.57678 D9 2.66495 -0.00019 -0.00916 0.07101 0.06189 2.72684 D10 -1.57759 0.00140 0.00133 0.07237 0.07371 -1.50388 D11 -3.08028 -0.00124 -0.01195 -0.00783 -0.01985 -3.10012 D12 1.05760 -0.00119 -0.00203 -0.01233 -0.01420 1.04340 D13 -0.99600 -0.00016 -0.00998 0.00479 -0.00516 -1.00116 D14 -1.05909 0.00012 0.00232 -0.00901 -0.00675 -1.06585 D15 3.07878 0.00017 0.01225 -0.01350 -0.00110 3.07768 D16 1.02518 0.00120 0.00429 0.00361 0.00793 1.03311 D17 1.05938 0.00000 -0.00237 0.00876 0.00620 1.06558 D18 -1.08593 0.00005 0.00755 0.00427 0.01185 -1.07408 D19 -3.13953 0.00108 -0.00040 0.02139 0.02089 -3.11865 D20 0.57722 -0.00213 -0.01045 -0.17041 -0.18057 0.39665 D21 -2.60206 -0.00169 -0.00311 -0.13504 -0.13832 -2.74038 D22 -1.57825 0.00032 0.00145 -0.15066 -0.14909 -1.72734 D23 1.52565 0.00077 0.00880 -0.11529 -0.10684 1.41882 D24 2.69222 -0.00125 -0.01447 -0.14652 -0.16071 2.53151 D25 -0.48706 -0.00081 -0.00712 -0.11115 -0.11846 -0.60552 D26 3.11538 -0.00016 0.00511 0.01007 0.01551 3.13089 D27 -0.02605 -0.00093 0.00508 -0.01011 -0.00469 -0.03074 D28 0.01199 -0.00043 -0.00234 -0.02476 -0.02743 -0.01544 D29 -3.12944 -0.00120 -0.00237 -0.04493 -0.04763 3.10611 Item Value Threshold Converged? Maximum Force 0.017331 0.000450 NO RMS Force 0.004191 0.000300 NO Maximum Displacement 0.635639 0.001800 NO RMS Displacement 0.136276 0.001200 NO Predicted change in Energy=-2.333007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.289711 0.981806 0.590934 2 6 0 -1.560899 0.079847 -0.022134 3 1 0 -2.251859 1.107352 1.657606 4 1 0 -2.951071 1.632277 0.051338 5 1 0 -1.612503 -0.008337 -1.092818 6 6 0 0.615396 -1.243309 -0.173776 7 6 0 -0.627967 -0.890668 0.675552 8 1 0 1.211288 -1.971805 0.371914 9 1 0 0.285423 -1.716563 -1.094581 10 1 0 -0.327274 -0.475025 1.629552 11 1 0 -1.160257 -1.818764 0.871389 12 6 0 1.521362 -0.077261 -0.533802 13 6 0 1.621206 1.068548 0.095381 14 1 0 2.129535 -0.242318 -1.406395 15 1 0 2.305773 1.823180 -0.242775 16 1 0 1.024793 1.314473 0.950994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.311698 0.000000 3 H 1.074702 2.086796 0.000000 4 H 1.073161 2.085190 1.828809 0.000000 5 H 2.067369 1.075548 3.036177 2.406755 0.000000 6 C 3.738391 2.551470 4.135302 4.586868 2.708012 7 C 2.504938 1.516254 2.755638 3.485930 2.207929 8 H 4.585715 3.471249 4.809116 5.515198 3.738241 9 H 4.093101 2.790365 4.689011 4.796119 2.553461 10 H 2.655607 2.134896 2.491733 3.716961 3.046459 11 H 3.032741 2.136264 3.220542 3.973561 2.709296 12 C 4.112290 3.128389 4.521369 4.823646 3.184079 13 C 3.943142 3.334236 4.176444 4.607108 3.609484 14 H 5.001753 3.954651 5.514193 5.608176 3.762436 15 H 4.745677 4.247239 4.989575 5.268524 4.407938 16 H 3.350559 3.026067 3.358370 4.088750 3.589196 6 7 8 9 10 6 C 0.000000 7 C 1.546501 0.000000 8 H 1.087920 2.154974 0.000000 9 H 1.086615 2.156329 1.752992 0.000000 10 H 2.175059 1.083186 2.487805 3.055767 0.000000 11 H 2.139267 1.087680 2.428399 2.442432 1.753370 12 C 1.519889 2.596879 2.122679 2.128223 2.873286 13 C 2.535505 3.038733 3.080300 3.310161 2.921108 14 H 2.194071 3.515490 2.645124 2.381464 3.912420 15 H 3.502213 4.100624 3.997205 4.163792 3.964882 16 H 2.823998 2.769500 3.342116 3.730714 2.343252 11 12 13 14 15 11 H 0.000000 12 C 3.492632 0.000000 13 C 4.083539 1.310998 0.000000 14 H 4.300722 1.076353 2.057206 0.000000 15 H 5.149610 2.076457 1.073523 2.377258 0.000000 16 H 3.820727 2.094785 1.071570 3.033370 1.823397 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.331275 0.692622 0.039660 2 6 0 1.376533 -0.115875 0.433804 3 1 0 2.533600 0.860471 -1.002394 4 1 0 2.946871 1.220876 0.742271 5 1 0 1.191708 -0.248911 1.484968 6 6 0 -0.940960 -1.115054 0.058484 7 6 0 0.487836 -0.915672 -0.498702 8 1 0 -1.502323 -1.729709 -0.641974 9 1 0 -0.876517 -1.663738 0.994179 10 1 0 0.450948 -0.427000 -1.464688 11 1 0 0.919860 -1.903354 -0.643224 12 6 0 -1.737299 0.156068 0.303751 13 6 0 -1.549328 1.326080 -0.257013 14 1 0 -2.530390 0.049507 1.023604 15 1 0 -2.181787 2.159149 -0.015263 16 1 0 -0.760321 1.513697 -0.957391 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7311311 2.3394067 1.8695337 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 220.6011261849 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) = -231.687711019 A.U. after 13 cycles Convg = 0.1902D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002428483 0.003442914 0.001908854 2 6 0.004358257 -0.004821487 -0.002175981 3 1 -0.000769665 0.000750159 0.000197407 4 1 -0.000246607 0.000396390 0.000753201 5 1 -0.000658689 -0.001107954 -0.000504067 6 6 0.001064451 0.004007318 0.001390240 7 6 0.001346272 0.001795104 -0.002477587 8 1 -0.001039280 -0.001695644 -0.001932543 9 1 0.000313635 -0.000830942 0.001113755 10 1 0.000127575 -0.001772857 0.001239223 11 1 -0.000141736 0.000964188 0.000715500 12 6 -0.003555890 -0.005867120 -0.004891086 13 6 0.000022861 0.004772821 0.002380903 14 1 0.001779609 -0.000972532 0.000953983 15 1 -0.000076749 0.000561540 0.000912325 16 1 -0.000095562 0.000378102 0.000415874 ------------------------------------------------------------------- Cartesian Forces: Max 0.005867120 RMS 0.002162079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006761388 RMS 0.001419043 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.87D-03 DEPred=-2.33D-03 R= 1.23D+00 SS= 1.41D+00 RLast= 4.19D-01 DXNew= 8.4853D-01 1.2559D+00 Trust test= 1.23D+00 RLast= 4.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00237 0.00239 0.01257 0.01305 Eigenvalues --- 0.02679 0.02681 0.02683 0.02728 0.03643 Eigenvalues --- 0.03976 0.05306 0.05446 0.09284 0.09709 Eigenvalues --- 0.12782 0.13129 0.15551 0.16000 0.16000 Eigenvalues --- 0.16000 0.16055 0.16320 0.21748 0.21991 Eigenvalues --- 0.22330 0.25373 0.28268 0.28546 0.30925 Eigenvalues --- 0.37066 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37333 0.37690 Eigenvalues --- 0.53961 0.60866 RFO step: Lambda=-1.37885285D-03 EMin= 1.91472881D-03 Quartic linear search produced a step of 0.20441. Iteration 1 RMS(Cart)= 0.09991748 RMS(Int)= 0.00645713 Iteration 2 RMS(Cart)= 0.00808927 RMS(Int)= 0.00013950 Iteration 3 RMS(Cart)= 0.00006023 RMS(Int)= 0.00012858 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47875 0.00641 -0.00259 0.00828 0.00570 2.48444 R2 2.03089 0.00026 0.00075 0.00106 0.00181 2.03270 R3 2.02798 0.00001 0.00029 0.00034 0.00063 2.02861 R4 2.03249 0.00062 0.00110 0.00211 0.00321 2.03570 R5 2.86530 -0.00110 -0.00350 -0.00585 -0.00935 2.85595 R6 2.92246 -0.00155 -0.00427 -0.00316 -0.00744 2.91503 R7 2.05587 -0.00040 0.00169 0.00049 0.00217 2.05805 R8 2.05340 -0.00068 0.00170 -0.00051 0.00119 2.05459 R9 2.87217 -0.00196 -0.00951 -0.00597 -0.01549 2.85669 R10 2.04692 0.00045 0.00265 0.00193 0.00457 2.05150 R11 2.05542 -0.00062 0.00163 -0.00018 0.00145 2.05687 R12 2.47743 0.00676 -0.00347 0.00931 0.00584 2.48327 R13 2.03401 0.00038 0.00129 0.00141 0.00271 2.03672 R14 2.02866 0.00006 0.00052 0.00042 0.00094 2.02960 R15 2.02497 0.00047 0.00236 0.00055 0.00291 2.02788 A1 2.12310 0.00083 0.00298 0.00632 0.00930 2.13240 A2 2.12257 0.00048 0.00190 0.00436 0.00626 2.12883 A3 2.03751 -0.00132 -0.00488 -0.01067 -0.01555 2.02196 A4 2.08862 0.00003 0.00034 0.00014 0.00039 2.08901 A5 2.17358 0.00071 0.00455 0.00699 0.01145 2.18503 A6 2.02094 -0.00074 -0.00488 -0.00735 -0.01232 2.00862 A7 1.89398 0.00033 -0.00072 -0.00092 -0.00172 1.89227 A8 1.89711 0.00086 0.00612 0.00106 0.00723 1.90434 A9 2.02015 -0.00220 -0.00973 0.00453 -0.00522 2.01494 A10 1.87522 -0.00138 -0.00018 -0.02201 -0.02222 1.85300 A11 1.88184 0.00138 0.00169 0.00902 0.01059 1.89243 A12 1.89064 0.00100 0.00341 0.00602 0.00949 1.90013 A13 1.96918 -0.00066 -0.00046 0.00404 0.00354 1.97272 A14 1.90758 0.00154 0.00028 0.01721 0.01745 1.92503 A15 1.90488 -0.00068 0.00368 -0.01090 -0.00719 1.89768 A16 1.92624 -0.00053 -0.00160 0.00009 -0.00162 1.92462 A17 1.87315 0.00118 -0.00194 0.00465 0.00271 1.87586 A18 1.88042 -0.00090 0.00015 -0.01672 -0.01656 1.86386 A19 2.21710 -0.00229 -0.00230 -0.00173 -0.00460 2.21249 A20 1.99455 0.00107 -0.00387 0.00014 -0.00431 1.99024 A21 2.07153 0.00122 0.00628 0.00186 0.00756 2.07909 A22 2.10804 0.00119 0.00294 0.00782 0.01074 2.11877 A23 2.14290 -0.00027 0.00045 0.00129 0.00172 2.14462 A24 2.03209 -0.00092 -0.00343 -0.00891 -0.01236 2.01973 D1 -3.12533 -0.00025 0.00301 -0.01767 -0.01471 -3.14003 D2 0.02595 0.00010 0.00112 0.01094 0.01210 0.03806 D3 0.01337 -0.00018 0.00297 -0.01483 -0.01190 0.00147 D4 -3.11854 0.00017 0.00109 0.01379 0.01491 -3.10363 D5 -2.57416 0.00044 0.01670 0.06811 0.08479 -2.48937 D6 -0.42410 0.00043 0.01452 0.08363 0.09823 -0.32586 D7 1.62836 -0.00016 0.01693 0.06708 0.08403 1.71239 D8 0.57678 0.00077 0.01483 0.09569 0.11045 0.68723 D9 2.72684 0.00076 0.01265 0.11121 0.12389 2.85073 D10 -1.50388 0.00017 0.01507 0.09466 0.10969 -1.39419 D11 -3.10012 0.00116 -0.00406 0.05972 0.05568 -3.04444 D12 1.04340 0.00003 -0.00290 0.03447 0.03161 1.07501 D13 -1.00116 0.00071 -0.00105 0.05173 0.05070 -0.95046 D14 -1.06585 0.00017 -0.00138 0.03365 0.03229 -1.03355 D15 3.07768 -0.00096 -0.00023 0.00841 0.00822 3.08590 D16 1.03311 -0.00028 0.00162 0.02567 0.02731 1.06042 D17 1.06558 0.00061 0.00127 0.04556 0.04678 1.11236 D18 -1.07408 -0.00052 0.00242 0.02032 0.02270 -1.05138 D19 -3.11865 0.00016 0.00427 0.03758 0.04179 -3.07685 D20 0.39665 -0.00044 -0.03691 -0.12042 -0.15737 0.23928 D21 -2.74038 -0.00126 -0.02827 -0.19068 -0.21891 -2.95929 D22 -1.72734 -0.00044 -0.03047 -0.12918 -0.15969 -1.88703 D23 1.41882 -0.00126 -0.02184 -0.19943 -0.22122 1.19759 D24 2.53151 -0.00006 -0.03285 -0.11119 -0.14409 2.38742 D25 -0.60552 -0.00088 -0.02421 -0.18145 -0.20563 -0.81115 D26 3.13089 -0.00066 0.00317 -0.04567 -0.04255 3.08834 D27 -0.03074 -0.00039 -0.00096 -0.03340 -0.03440 -0.06515 D28 -0.01544 0.00019 -0.00561 0.02733 0.02176 0.00632 D29 3.10611 0.00046 -0.00974 0.03960 0.02991 3.13602 Item Value Threshold Converged? Maximum Force 0.006761 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.389216 0.001800 NO RMS Displacement 0.101982 0.001200 NO Predicted change in Energy=-1.106910D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.226007 1.017510 0.606568 2 6 0 -1.563428 0.061204 -0.005751 3 1 0 -2.112883 1.209630 1.658869 4 1 0 -2.914328 1.655640 0.085614 5 1 0 -1.706442 -0.095177 -1.061947 6 6 0 0.614172 -1.244646 -0.206497 7 6 0 -0.614655 -0.906854 0.662633 8 1 0 1.191731 -2.016946 0.299519 9 1 0 0.278128 -1.682690 -1.143137 10 1 0 -0.298752 -0.519704 1.626407 11 1 0 -1.144191 -1.837934 0.856036 12 6 0 1.532921 -0.083599 -0.511602 13 6 0 1.536272 1.092101 0.075379 14 1 0 2.279481 -0.299130 -1.258473 15 1 0 2.262388 1.841856 -0.177877 16 1 0 0.818828 1.372173 0.822639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314711 0.000000 3 H 1.075660 2.095648 0.000000 4 H 1.073494 2.091771 1.821090 0.000000 5 H 2.071706 1.077246 3.044758 2.416867 0.000000 6 C 3.720892 2.547054 4.115809 4.576822 2.727328 7 C 2.510533 1.511305 2.777890 3.491107 2.196587 8 H 4.580736 3.464506 4.814468 5.513018 3.734460 9 H 4.077161 2.779594 4.683341 4.779755 2.542697 10 H 2.667848 2.144947 2.506536 3.734623 3.064158 11 H 3.063678 2.127243 3.297052 3.991491 2.651790 12 C 4.073363 3.140737 4.435682 4.812447 3.285801 13 C 3.800324 3.267640 3.979646 4.486147 3.635703 14 H 5.050875 4.057968 5.484533 5.709934 3.995973 15 H 4.630398 4.223413 4.787102 5.186761 4.503919 16 H 3.073026 2.842536 3.052971 3.815759 3.475884 6 7 8 9 10 6 C 0.000000 7 C 1.542565 0.000000 8 H 1.089071 2.151090 0.000000 9 H 1.087245 2.158654 1.740015 0.000000 10 H 2.172213 1.085606 2.494776 3.058709 0.000000 11 H 2.138413 1.088450 2.407964 2.458411 1.745271 12 C 1.511694 2.582375 2.124184 2.128482 2.848912 13 C 2.527866 2.994524 3.136100 3.281337 2.893254 14 H 2.184928 3.526472 2.561529 2.435766 3.875368 15 H 3.499133 4.066847 4.032935 4.158297 3.923245 16 H 2.819352 2.697117 3.449469 3.672712 2.339707 11 12 13 14 15 11 H 0.000000 12 C 3.480669 0.000000 13 C 4.047149 1.314089 0.000000 14 H 4.308202 1.077785 2.065682 0.000000 15 H 5.120021 2.085874 1.074019 2.398291 0.000000 16 H 3.762891 2.099857 1.073109 3.042660 1.818103 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.294001 0.682275 0.036179 2 6 0 1.373497 -0.172958 0.423107 3 1 0 2.442051 0.935288 -0.998765 4 1 0 2.945021 1.171759 0.735441 5 1 0 1.259014 -0.396016 1.470770 6 6 0 -0.973187 -1.098002 0.069767 7 6 0 0.451560 -0.936871 -0.499125 8 1 0 -1.541698 -1.739005 -0.602533 9 1 0 -0.919968 -1.626042 1.018684 10 1 0 0.415630 -0.461206 -1.474314 11 1 0 0.857771 -1.935194 -0.651003 12 6 0 -1.742590 0.187999 0.268362 13 6 0 -1.435006 1.371085 -0.213848 14 1 0 -2.656998 0.070665 0.826674 15 1 0 -2.072002 2.221665 -0.058073 16 1 0 -0.538465 1.556920 -0.773528 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6713001 2.4215923 1.8964620 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 221.3678868086 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) = -231.688690069 A.U. after 13 cycles Convg = 0.2571D-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 -0.001162883 0.002091684 0.001546633 2 6 -0.000468717 -0.002485377 -0.001742824 3 1 0.000397240 -0.000655766 -0.000275546 4 1 0.000356244 -0.000261746 -0.000522780 5 1 -0.000345722 0.000331760 0.000351521 6 6 -0.001737661 0.000242263 0.000525282 7 6 0.000396882 -0.000704240 0.002084567 8 1 0.000209440 0.000759899 -0.001029266 9 1 -0.000678371 0.000483726 0.000134140 10 1 -0.000228635 -0.000255645 -0.000917446 11 1 -0.000190436 0.000669525 -0.000429893 12 6 0.003974704 -0.003582223 0.000376892 13 6 -0.000676616 0.003718780 0.001823907 14 1 -0.000311680 0.000976678 0.000190650 15 1 -0.000204536 -0.000454333 -0.000909336 16 1 0.000670746 -0.000874984 -0.001206502 ------------------------------------------------------------------- Cartesian Forces: Max 0.003974704 RMS 0.001312075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003790823 RMS 0.000866637 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -9.79D-04 DEPred=-1.11D-03 R= 8.84D-01 SS= 1.41D+00 RLast= 5.43D-01 DXNew= 1.4270D+00 1.6285D+00 Trust test= 8.84D-01 RLast= 5.43D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00236 0.00263 0.01264 0.01624 Eigenvalues --- 0.02679 0.02681 0.02723 0.02764 0.03604 Eigenvalues --- 0.03838 0.05243 0.05412 0.09337 0.09738 Eigenvalues --- 0.12699 0.13218 0.15953 0.15995 0.16000 Eigenvalues --- 0.16016 0.16103 0.16390 0.21781 0.21999 Eigenvalues --- 0.22305 0.26298 0.28373 0.28535 0.33461 Eigenvalues --- 0.37129 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37339 0.39506 Eigenvalues --- 0.53970 0.56264 RFO step: Lambda=-7.11090235D-04 EMin= 1.64185833D-03 Quartic linear search produced a step of 0.11113. Iteration 1 RMS(Cart)= 0.07088606 RMS(Int)= 0.00281951 Iteration 2 RMS(Cart)= 0.00575168 RMS(Int)= 0.00008979 Iteration 3 RMS(Cart)= 0.00001818 RMS(Int)= 0.00008934 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48444 0.00141 0.00063 0.00060 0.00123 2.48568 R2 2.03270 -0.00034 0.00020 -0.00024 -0.00004 2.03266 R3 2.02861 -0.00013 0.00007 -0.00004 0.00003 2.02864 R4 2.03570 -0.00035 0.00036 0.00009 0.00045 2.03615 R5 2.85595 0.00043 -0.00104 -0.00196 -0.00300 2.85296 R6 2.91503 0.00077 -0.00083 0.00026 -0.00057 2.91446 R7 2.05805 -0.00091 0.00024 -0.00084 -0.00060 2.05745 R8 2.05459 -0.00010 0.00013 0.00123 0.00136 2.05595 R9 2.85669 0.00188 -0.00172 -0.00001 -0.00173 2.85496 R10 2.05150 -0.00097 0.00051 -0.00050 0.00001 2.05151 R11 2.05687 -0.00056 0.00016 0.00001 0.00017 2.05705 R12 2.48327 0.00201 0.00065 0.00131 0.00196 2.48523 R13 2.03672 -0.00054 0.00030 -0.00038 -0.00008 2.03664 R14 2.02960 -0.00024 0.00010 -0.00020 -0.00009 2.02951 R15 2.02788 -0.00152 0.00032 -0.00272 -0.00240 2.02548 A1 2.13240 -0.00056 0.00103 -0.00061 0.00042 2.13282 A2 2.12883 -0.00037 0.00070 -0.00020 0.00049 2.12932 A3 2.02196 0.00093 -0.00173 0.00082 -0.00091 2.02105 A4 2.08901 -0.00012 0.00004 -0.00113 -0.00110 2.08791 A5 2.18503 -0.00071 0.00127 0.00171 0.00297 2.18800 A6 2.00862 0.00083 -0.00137 -0.00035 -0.00173 2.00689 A7 1.89227 -0.00032 -0.00019 -0.00011 -0.00026 1.89200 A8 1.90434 -0.00160 0.00080 -0.00368 -0.00296 1.90138 A9 2.01494 0.00379 -0.00058 0.01636 0.01574 2.03068 A10 1.85300 0.00058 -0.00247 -0.00547 -0.00795 1.84505 A11 1.89243 -0.00200 0.00118 -0.01149 -0.01031 1.88212 A12 1.90013 -0.00066 0.00106 0.00259 0.00359 1.90372 A13 1.97272 0.00088 0.00039 0.00556 0.00591 1.97862 A14 1.92503 0.00011 0.00194 0.00692 0.00882 1.93385 A15 1.89768 -0.00100 -0.00080 -0.01068 -0.01146 1.88622 A16 1.92462 -0.00040 -0.00018 0.00111 0.00085 1.92547 A17 1.87586 0.00012 0.00030 -0.00251 -0.00220 1.87366 A18 1.86386 0.00024 -0.00184 -0.00130 -0.00311 1.86074 A19 2.21249 0.00095 -0.00051 0.00609 0.00518 2.21767 A20 1.99024 0.00036 -0.00048 -0.00046 -0.00134 1.98890 A21 2.07909 -0.00127 0.00084 -0.00294 -0.00250 2.07659 A22 2.11877 -0.00069 0.00119 -0.00174 -0.00063 2.11815 A23 2.14462 -0.00026 0.00019 -0.00018 -0.00008 2.14454 A24 2.01973 0.00094 -0.00137 0.00167 0.00021 2.01995 D1 -3.14003 0.00002 -0.00163 0.00370 0.00206 -3.13798 D2 0.03806 -0.00014 0.00134 -0.00461 -0.00326 0.03480 D3 0.00147 -0.00009 -0.00132 -0.00037 -0.00169 -0.00022 D4 -3.10363 -0.00025 0.00166 -0.00867 -0.00701 -3.11063 D5 -2.48937 0.00013 0.00942 0.05171 0.06110 -2.42827 D6 -0.32586 0.00033 0.01092 0.06251 0.07347 -0.25240 D7 1.71239 0.00010 0.00934 0.05860 0.06794 1.78033 D8 0.68723 -0.00001 0.01227 0.04376 0.05600 0.74322 D9 2.85073 0.00020 0.01377 0.05456 0.06836 2.91910 D10 -1.39419 -0.00003 0.01219 0.05066 0.06283 -1.33136 D11 -3.04444 0.00064 0.00619 0.09089 0.09709 -2.94735 D12 1.07501 0.00016 0.00351 0.07691 0.08043 1.15544 D13 -0.95046 0.00002 0.00563 0.07929 0.08492 -0.86554 D14 -1.03355 0.00030 0.00359 0.08240 0.08599 -0.94756 D15 3.08590 -0.00018 0.00091 0.06842 0.06933 -3.12796 D16 1.06042 -0.00033 0.00303 0.07079 0.07382 1.13424 D17 1.11236 0.00090 0.00520 0.09471 0.09990 1.21226 D18 -1.05138 0.00041 0.00252 0.08072 0.08324 -0.96814 D19 -3.07685 0.00027 0.00464 0.08310 0.08773 -2.98912 D20 0.23928 -0.00049 -0.01749 -0.14795 -0.16550 0.07378 D21 -2.95929 0.00028 -0.02433 -0.09188 -0.11624 -3.07553 D22 -1.88703 -0.00114 -0.01775 -0.15025 -0.16799 -2.05502 D23 1.19759 -0.00037 -0.02458 -0.09418 -0.11872 1.07887 D24 2.38742 -0.00040 -0.01601 -0.13902 -0.15503 2.23239 D25 -0.81115 0.00036 -0.02285 -0.08296 -0.10576 -0.91691 D26 3.08834 0.00095 -0.00473 0.04694 0.04219 3.13053 D27 -0.06515 0.00030 -0.00382 0.02078 0.01693 -0.04821 D28 0.00632 0.00011 0.00242 -0.01177 -0.00933 -0.00301 D29 3.13602 -0.00055 0.00332 -0.03793 -0.03458 3.10143 Item Value Threshold Converged? Maximum Force 0.003791 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.223244 0.001800 NO RMS Displacement 0.070712 0.001200 NO Predicted change in Energy=-4.491208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.222525 1.019305 0.615129 2 6 0 -1.598510 0.032377 0.009525 3 1 0 -2.048792 1.258489 1.649345 4 1 0 -2.935607 1.639272 0.105645 5 1 0 -1.801921 -0.168740 -1.029294 6 6 0 0.606353 -1.227185 -0.228940 7 6 0 -0.612858 -0.908130 0.660054 8 1 0 1.155411 -2.051322 0.223521 9 1 0 0.255510 -1.598938 -1.189344 10 1 0 -0.287888 -0.521696 1.621105 11 1 0 -1.124194 -1.848193 0.859401 12 6 0 1.579842 -0.095857 -0.463172 13 6 0 1.541347 1.105997 0.069393 14 1 0 2.381489 -0.341497 -1.140337 15 1 0 2.291405 1.841118 -0.155148 16 1 0 0.754175 1.428435 0.721494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315363 0.000000 3 H 1.075636 2.096453 0.000000 4 H 1.073508 2.092649 1.820562 0.000000 5 H 2.071832 1.077483 3.045166 2.417073 0.000000 6 C 3.709680 2.550448 4.093450 4.568808 2.749665 7 C 2.511584 1.509719 2.781158 3.491674 2.194189 8 H 4.581764 3.460011 4.822317 5.510972 3.722831 9 H 4.031374 2.745153 4.640350 4.727179 2.510797 10 H 2.670111 2.149864 2.504125 3.738558 3.072700 11 H 3.080349 2.117501 3.336220 4.001472 2.616686 12 C 4.106619 3.215869 4.411799 4.870679 3.429596 13 C 3.804218 3.318877 3.925379 4.508749 3.742928 14 H 5.111789 4.159610 5.474456 5.809253 4.188447 15 H 4.652340 4.293029 4.736345 5.237405 4.643165 16 H 3.006567 2.826836 2.957434 3.746760 3.485664 6 7 8 9 10 6 C 0.000000 7 C 1.542266 0.000000 8 H 1.088755 2.150401 0.000000 9 H 1.087964 2.156746 1.735126 0.000000 10 H 2.172567 1.085612 2.525095 3.058488 0.000000 11 H 2.136570 1.088542 2.375332 2.482553 1.743328 12 C 1.510777 2.594101 2.115546 2.130829 2.830894 13 C 2.531196 3.007688 3.184551 3.248764 2.898843 14 H 2.183161 3.539575 2.507365 2.470495 3.844945 15 H 3.501332 4.081380 4.072464 4.128972 3.923100 16 H 2.824446 2.707783 3.538033 3.614548 2.387091 11 12 13 14 15 11 H 0.000000 12 C 3.483058 0.000000 13 C 4.056656 1.315128 0.000000 14 H 4.308004 1.077742 2.065072 0.000000 15 H 5.129000 2.086402 1.073969 2.396355 0.000000 16 H 3.779362 2.099673 1.071840 3.040925 1.817109 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.286829 0.707407 0.030968 2 6 0 1.410930 -0.198849 0.407370 3 1 0 2.371456 1.033273 -0.990621 4 1 0 2.960436 1.170950 0.726525 5 1 0 1.359634 -0.492351 1.442838 6 6 0 -0.955941 -1.093425 0.087301 7 6 0 0.456234 -0.925082 -0.509361 8 1 0 -1.513113 -1.788227 -0.538955 9 1 0 -0.873439 -1.574340 1.059711 10 1 0 0.401041 -0.433896 -1.475924 11 1 0 0.853657 -1.922377 -0.689311 12 6 0 -1.779149 0.165601 0.227408 13 6 0 -1.452794 1.374751 -0.173853 14 1 0 -2.732421 0.014054 0.706817 15 1 0 -2.116461 2.207703 -0.035489 16 1 0 -0.507448 1.602788 -0.624588 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6970458 2.3965031 1.8717031 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 220.9612930295 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) = -231.689068245 A.U. after 11 cycles Convg = 0.4075D-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 -0.000670647 0.001900553 0.001281250 2 6 0.000278238 -0.000114313 -0.001603838 3 1 0.000367058 -0.000850854 -0.000233396 4 1 0.000143017 -0.000514568 -0.000557954 5 1 -0.000321647 0.000263262 0.000420304 6 6 0.000056439 -0.002337947 0.001118556 7 6 -0.000021158 -0.001473204 0.002573718 8 1 -0.000181905 0.000467628 -0.000068563 9 1 -0.000058618 0.001062352 -0.000251233 10 1 -0.000251770 0.000567363 -0.001284523 11 1 0.000215384 0.000137890 -0.000491891 12 6 0.000268075 0.000169422 -0.001878585 13 6 -0.001114205 0.002596147 -0.000018727 14 1 0.000293751 0.000142562 0.001006533 15 1 0.000514246 -0.000845165 -0.000190673 16 1 0.000483742 -0.001171126 0.000179022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002596147 RMS 0.000967370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001173193 RMS 0.000458114 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -3.78D-04 DEPred=-4.49D-04 R= 8.42D-01 SS= 1.41D+00 RLast= 4.62D-01 DXNew= 2.4000D+00 1.3862D+00 Trust test= 8.42D-01 RLast= 4.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00172 0.00239 0.00263 0.01264 0.01705 Eigenvalues --- 0.02681 0.02681 0.02707 0.03017 0.03668 Eigenvalues --- 0.04070 0.05251 0.05468 0.09400 0.09861 Eigenvalues --- 0.12873 0.13483 0.15655 0.15992 0.15998 Eigenvalues --- 0.16001 0.16043 0.16260 0.21790 0.21948 Eigenvalues --- 0.22156 0.26584 0.28316 0.28533 0.32766 Eigenvalues --- 0.36979 0.37206 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37251 0.37339 0.37913 Eigenvalues --- 0.53990 0.55359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.07067999D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01382 -0.01382 Iteration 1 RMS(Cart)= 0.02874422 RMS(Int)= 0.00059316 Iteration 2 RMS(Cart)= 0.00075093 RMS(Int)= 0.00002319 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00002319 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48568 0.00070 0.00002 -0.00029 -0.00028 2.48540 R2 2.03266 -0.00035 0.00000 -0.00094 -0.00094 2.03172 R3 2.02864 -0.00013 0.00000 -0.00029 -0.00029 2.02834 R4 2.03615 -0.00039 0.00001 -0.00100 -0.00099 2.03515 R5 2.85296 0.00086 -0.00004 0.00219 0.00215 2.85511 R6 2.91446 0.00025 -0.00001 0.00083 0.00082 2.91528 R7 2.05745 -0.00047 -0.00001 -0.00100 -0.00101 2.05644 R8 2.05595 -0.00012 0.00002 0.00053 0.00055 2.05650 R9 2.85496 0.00109 -0.00002 0.00284 0.00281 2.85777 R10 2.05151 -0.00101 0.00000 -0.00247 -0.00247 2.04904 R11 2.05705 -0.00031 0.00000 -0.00030 -0.00030 2.05675 R12 2.48523 0.00052 0.00003 -0.00069 -0.00066 2.48457 R13 2.03664 -0.00045 0.00000 -0.00116 -0.00116 2.03548 R14 2.02951 -0.00018 0.00000 -0.00045 -0.00045 2.02906 R15 2.02548 -0.00060 -0.00003 -0.00201 -0.00204 2.02345 A1 2.13282 -0.00066 0.00001 -0.00414 -0.00415 2.12867 A2 2.12932 -0.00044 0.00001 -0.00261 -0.00261 2.12671 A3 2.02105 0.00110 -0.00001 0.00678 0.00676 2.02780 A4 2.08791 -0.00001 -0.00002 -0.00107 -0.00109 2.08682 A5 2.18800 -0.00079 0.00004 -0.00237 -0.00233 2.18567 A6 2.00689 0.00080 -0.00002 0.00340 0.00338 2.01027 A7 1.89200 -0.00007 0.00000 0.00275 0.00274 1.89475 A8 1.90138 0.00010 -0.00004 -0.00241 -0.00245 1.89893 A9 2.03068 0.00010 0.00022 0.00325 0.00346 2.03414 A10 1.84505 0.00035 -0.00011 0.00520 0.00510 1.85015 A11 1.88212 0.00011 -0.00014 -0.00017 -0.00032 1.88179 A12 1.90372 -0.00057 0.00005 -0.00818 -0.00814 1.89558 A13 1.97862 -0.00010 0.00008 -0.00029 -0.00021 1.97841 A14 1.93385 -0.00044 0.00012 -0.00657 -0.00646 1.92740 A15 1.88622 0.00023 -0.00016 0.00205 0.00190 1.88812 A16 1.92547 0.00008 0.00001 -0.00123 -0.00124 1.92423 A17 1.87366 -0.00011 -0.00003 -0.00071 -0.00074 1.87292 A18 1.86074 0.00039 -0.00004 0.00759 0.00756 1.86830 A19 2.21767 -0.00005 0.00007 0.00245 0.00251 2.22018 A20 1.98890 0.00038 -0.00002 0.00031 0.00027 1.98918 A21 2.07659 -0.00034 -0.00003 -0.00283 -0.00288 2.07371 A22 2.11815 -0.00066 -0.00001 -0.00456 -0.00467 2.11347 A23 2.14454 -0.00048 0.00000 -0.00221 -0.00232 2.14222 A24 2.01995 0.00117 0.00000 0.00762 0.00751 2.02746 D1 -3.13798 -0.00020 0.00003 -0.00603 -0.00601 3.13920 D2 0.03480 -0.00015 -0.00005 -0.00437 -0.00442 0.03038 D3 -0.00022 0.00003 -0.00002 0.00124 0.00122 0.00100 D4 -3.11063 0.00008 -0.00010 0.00290 0.00281 -3.10783 D5 -2.42827 0.00009 0.00084 0.02038 0.02122 -2.40705 D6 -0.25240 -0.00022 0.00102 0.01334 0.01437 -0.23803 D7 1.78033 0.00013 0.00094 0.02006 0.02099 1.80132 D8 0.74322 0.00015 0.00077 0.02204 0.02281 0.76603 D9 2.91910 -0.00016 0.00095 0.01500 0.01596 2.93506 D10 -1.33136 0.00020 0.00087 0.02172 0.02258 -1.30878 D11 -2.94735 -0.00033 0.00134 0.01140 0.01274 -2.93460 D12 1.15544 0.00026 0.00111 0.02129 0.02240 1.17784 D13 -0.86554 -0.00018 0.00117 0.01330 0.01448 -0.85106 D14 -0.94756 0.00009 0.00119 0.01773 0.01892 -0.92864 D15 -3.12796 0.00069 0.00096 0.02762 0.02858 -3.09938 D16 1.13424 0.00025 0.00102 0.01964 0.02066 1.15491 D17 1.21226 -0.00051 0.00138 0.00719 0.00857 1.22083 D18 -0.96814 0.00009 0.00115 0.01708 0.01823 -0.94991 D19 -2.98912 -0.00035 0.00121 0.00910 0.01031 -2.97881 D20 0.07378 0.00014 -0.00229 -0.05571 -0.05800 0.01578 D21 -3.07553 -0.00021 -0.00161 -0.06590 -0.06751 3.14015 D22 -2.05502 0.00007 -0.00232 -0.06143 -0.06375 -2.11876 D23 1.07887 -0.00028 -0.00164 -0.07161 -0.07325 1.00562 D24 2.23239 -0.00011 -0.00214 -0.06328 -0.06542 2.16697 D25 -0.91691 -0.00046 -0.00146 -0.07346 -0.07492 -0.99184 D26 3.13053 -0.00052 0.00058 -0.01355 -0.01296 3.11757 D27 -0.04821 0.00046 0.00023 0.01524 0.01548 -0.03273 D28 -0.00301 -0.00015 -0.00013 -0.00292 -0.00306 -0.00606 D29 3.10143 0.00083 -0.00048 0.02586 0.02538 3.12682 Item Value Threshold Converged? Maximum Force 0.001173 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.121211 0.001800 NO RMS Displacement 0.028696 0.001200 NO Predicted change in Energy=-9.014128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210625 1.022790 0.623559 2 6 0 -1.602978 0.028242 0.014109 3 1 0 -2.021015 1.259189 1.655105 4 1 0 -2.926959 1.643111 0.119423 5 1 0 -1.823880 -0.175758 -1.020021 6 6 0 0.605070 -1.226641 -0.231560 7 6 0 -0.615807 -0.916367 0.659009 8 1 0 1.149555 -2.061289 0.205615 9 1 0 0.252877 -1.573063 -1.201224 10 1 0 -0.291720 -0.528247 1.618201 11 1 0 -1.124139 -1.859274 0.851636 12 6 0 1.586789 -0.097283 -0.450018 13 6 0 1.524719 1.117710 0.048563 14 1 0 2.423095 -0.359395 -1.076195 15 1 0 2.292258 1.840470 -0.154916 16 1 0 0.715993 1.449240 0.667093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315216 0.000000 3 H 1.075138 2.093527 0.000000 4 H 1.073352 2.090889 1.823855 0.000000 5 H 2.070614 1.076957 3.042077 2.413172 0.000000 6 C 3.703959 2.551580 4.078625 4.564416 2.761489 7 C 2.510982 1.510857 2.774863 3.490487 2.197062 8 H 4.580069 3.461105 4.814469 5.508899 3.728099 9 H 4.017105 2.735947 4.620698 4.711607 2.509625 10 H 2.660306 2.145271 2.487319 3.729023 3.071153 11 H 3.088489 2.119777 3.342867 4.006619 2.612846 12 C 4.102132 3.225799 4.391789 4.871052 3.458862 13 C 3.780533 3.312192 3.895283 4.483136 3.745404 14 H 5.125521 4.189068 5.461679 5.836318 4.251315 15 H 4.642261 4.299488 4.713639 5.230147 4.664351 16 H 2.957846 2.797008 2.916077 3.688987 3.455131 6 7 8 9 10 6 C 0.000000 7 C 1.542701 0.000000 8 H 1.088220 2.152421 0.000000 9 H 1.088253 2.155534 1.738272 0.000000 10 H 2.171083 1.084306 2.534342 3.055713 0.000000 11 H 2.136282 1.088384 2.372306 2.488438 1.747048 12 C 1.512265 2.598513 2.116211 2.126395 2.827022 13 C 2.533813 3.015289 3.204910 3.227973 2.910737 14 H 2.184202 3.543456 2.482213 2.489672 3.828642 15 H 3.501378 4.088945 4.081602 4.111695 3.928321 16 H 2.824929 2.714748 3.567177 3.583211 2.414653 11 12 13 14 15 11 H 0.000000 12 C 3.485404 0.000000 13 C 4.064949 1.314779 0.000000 14 H 4.306859 1.077130 2.062522 0.000000 15 H 5.135467 2.083184 1.073732 2.388572 0.000000 16 H 3.790304 2.097130 1.070761 3.037172 1.820267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.276932 0.712941 0.021468 2 6 0 1.414099 -0.201814 0.406872 3 1 0 2.347109 1.033746 -1.002290 4 1 0 2.953699 1.179719 0.711532 5 1 0 1.378385 -0.495930 1.442275 6 6 0 -0.956248 -1.092791 0.093546 7 6 0 0.457660 -0.936255 -0.503352 8 1 0 -1.512783 -1.802351 -0.515565 9 1 0 -0.872471 -1.544984 1.079851 10 1 0 0.404967 -0.448130 -1.470139 11 1 0 0.850503 -1.937115 -0.672267 12 6 0 -1.784411 0.167261 0.209138 13 6 0 -1.439642 1.381722 -0.158099 14 1 0 -2.763672 0.010303 0.629400 15 1 0 -2.117677 2.207232 -0.049918 16 1 0 -0.478407 1.611126 -0.570327 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6817282 2.4081704 1.8713310 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 220.9973516901 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) = -231.689144534 A.U. after 11 cycles Convg = 0.1797D-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 -0.000915301 0.001038895 0.001031996 2 6 0.000313951 -0.000904907 -0.001315257 3 1 0.000096312 -0.000106745 -0.000018628 4 1 0.000172583 -0.000045046 -0.000131522 5 1 -0.000032946 0.000034904 0.000001901 6 6 0.000112941 -0.001007584 -0.000526615 7 6 0.000164246 -0.000234473 0.000973033 8 1 -0.000320562 0.000340517 -0.000067011 9 1 0.000037288 0.000018944 0.000064341 10 1 0.000069418 0.000092918 -0.000177910 11 1 0.000096357 0.000399160 -0.000114144 12 6 0.000250844 -0.000719290 -0.000373063 13 6 0.000316132 0.001338442 0.001371662 14 1 -0.000041606 -0.000089080 -0.000103738 15 1 -0.000100956 -0.000027062 -0.000396722 16 1 -0.000218701 -0.000129592 -0.000218324 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371662 RMS 0.000526092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001379180 RMS 0.000294076 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -7.63D-05 DEPred=-9.01D-05 R= 8.46D-01 SS= 1.41D+00 RLast= 1.85D-01 DXNew= 2.4000D+00 5.5461D-01 Trust test= 8.46D-01 RLast= 1.85D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00239 0.00295 0.01264 0.01690 Eigenvalues --- 0.02651 0.02681 0.02690 0.03189 0.03728 Eigenvalues --- 0.04590 0.05247 0.05263 0.09385 0.09901 Eigenvalues --- 0.12793 0.13488 0.14279 0.15985 0.15998 Eigenvalues --- 0.16002 0.16027 0.16314 0.21480 0.21959 Eigenvalues --- 0.22237 0.26343 0.28070 0.28545 0.32816 Eigenvalues --- 0.36464 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37305 0.37405 0.38007 Eigenvalues --- 0.53967 0.55674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.12873989D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86750 0.13234 0.00016 Iteration 1 RMS(Cart)= 0.01502893 RMS(Int)= 0.00006759 Iteration 2 RMS(Cart)= 0.00011423 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48540 0.00138 0.00004 0.00267 0.00271 2.48811 R2 2.03172 -0.00002 0.00012 -0.00039 -0.00026 2.03146 R3 2.02834 -0.00008 0.00004 -0.00031 -0.00027 2.02807 R4 2.03515 0.00000 0.00013 -0.00037 -0.00024 2.03491 R5 2.85511 0.00043 -0.00028 0.00234 0.00205 2.85716 R6 2.91528 0.00023 -0.00011 0.00076 0.00065 2.91594 R7 2.05644 -0.00045 0.00013 -0.00152 -0.00138 2.05506 R8 2.05650 -0.00008 -0.00007 -0.00026 -0.00034 2.05616 R9 2.85777 0.00037 -0.00037 0.00207 0.00170 2.85946 R10 2.04904 -0.00010 0.00033 -0.00111 -0.00078 2.04826 R11 2.05675 -0.00041 0.00004 -0.00125 -0.00121 2.05553 R12 2.48457 0.00138 0.00009 0.00250 0.00258 2.48715 R13 2.03548 0.00005 0.00015 -0.00028 -0.00013 2.03535 R14 2.02906 -0.00002 0.00006 -0.00020 -0.00014 2.02892 R15 2.02345 0.00000 0.00027 -0.00045 -0.00018 2.02327 A1 2.12867 -0.00009 0.00055 -0.00184 -0.00129 2.12738 A2 2.12671 -0.00011 0.00035 -0.00153 -0.00119 2.12552 A3 2.02780 0.00020 -0.00090 0.00337 0.00248 2.03028 A4 2.08682 0.00015 0.00014 0.00028 0.00043 2.08725 A5 2.18567 -0.00041 0.00031 -0.00282 -0.00252 2.18316 A6 2.01027 0.00025 -0.00045 0.00244 0.00199 2.01226 A7 1.89475 0.00003 -0.00036 0.00034 -0.00002 1.89472 A8 1.89893 0.00015 0.00033 0.00061 0.00093 1.89986 A9 2.03414 -0.00051 -0.00046 -0.00270 -0.00316 2.03098 A10 1.85015 -0.00004 -0.00067 0.00201 0.00133 1.85148 A11 1.88179 0.00018 0.00004 0.00123 0.00128 1.88307 A12 1.89558 0.00021 0.00108 -0.00104 0.00004 1.89562 A13 1.97841 0.00005 0.00003 -0.00060 -0.00057 1.97784 A14 1.92740 0.00004 0.00085 -0.00150 -0.00064 1.92676 A15 1.88812 -0.00013 -0.00025 -0.00036 -0.00061 1.88751 A16 1.92423 -0.00005 0.00016 -0.00011 0.00006 1.92429 A17 1.87292 0.00003 0.00010 -0.00028 -0.00018 1.87274 A18 1.86830 0.00007 -0.00100 0.00312 0.00212 1.87042 A19 2.22018 -0.00010 -0.00033 -0.00066 -0.00099 2.21919 A20 1.98918 -0.00006 -0.00004 0.00022 0.00019 1.98936 A21 2.07371 0.00016 0.00038 0.00036 0.00074 2.07445 A22 2.11347 -0.00010 0.00062 -0.00203 -0.00141 2.11206 A23 2.14222 -0.00018 0.00031 -0.00197 -0.00166 2.14056 A24 2.02746 0.00028 -0.00100 0.00396 0.00297 2.03042 D1 3.13920 0.00000 0.00080 -0.00301 -0.00221 3.13699 D2 0.03038 0.00002 0.00059 0.00077 0.00136 0.03174 D3 0.00100 -0.00013 -0.00016 -0.00454 -0.00470 -0.00370 D4 -3.10783 -0.00010 -0.00037 -0.00076 -0.00113 -3.10896 D5 -2.40705 -0.00007 -0.00282 -0.01622 -0.01904 -2.42610 D6 -0.23803 -0.00008 -0.00192 -0.01797 -0.01989 -0.25792 D7 1.80132 -0.00005 -0.00279 -0.01526 -0.01805 1.78327 D8 0.76603 -0.00005 -0.00303 -0.01256 -0.01559 0.75044 D9 2.93506 -0.00005 -0.00213 -0.01431 -0.01644 2.91862 D10 -1.30878 -0.00002 -0.00300 -0.01160 -0.01460 -1.32338 D11 -2.93460 0.00005 -0.00170 0.01575 0.01405 -2.92056 D12 1.17784 0.00001 -0.00298 0.01825 0.01527 1.19311 D13 -0.85106 -0.00007 -0.00193 0.01475 0.01282 -0.83824 D14 -0.92864 0.00011 -0.00252 0.01862 0.01610 -0.91253 D15 -3.09938 0.00007 -0.00380 0.02112 0.01733 -3.08205 D16 1.15491 -0.00001 -0.00275 0.01762 0.01488 1.16978 D17 1.22083 0.00014 -0.00115 0.01575 0.01460 1.23543 D18 -0.94991 0.00010 -0.00243 0.01825 0.01582 -0.93409 D19 -2.97881 0.00002 -0.00138 0.01475 0.01337 -2.96544 D20 0.01578 -0.00004 0.00771 0.00569 0.01340 0.02917 D21 3.14015 0.00001 0.00896 0.00060 0.00956 -3.13347 D22 -2.11876 0.00012 0.00847 0.00614 0.01461 -2.10415 D23 1.00562 0.00017 0.00973 0.00105 0.01077 1.01639 D24 2.16697 -0.00004 0.00869 0.00368 0.01237 2.17935 D25 -0.99184 0.00002 0.00994 -0.00141 0.00853 -0.98330 D26 3.11757 0.00034 0.00171 0.00374 0.00545 3.12303 D27 -0.03273 -0.00018 -0.00205 -0.00258 -0.00463 -0.03737 D28 -0.00606 0.00029 0.00041 0.00906 0.00946 0.00340 D29 3.12682 -0.00024 -0.00336 0.00273 -0.00062 3.12619 Item Value Threshold Converged? Maximum Force 0.001379 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.041944 0.001800 NO RMS Displacement 0.015040 0.001200 NO Predicted change in Energy=-1.897173D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.225925 1.016931 0.621064 2 6 0 -1.605940 0.028530 0.010943 3 1 0 -2.040654 1.252376 1.653472 4 1 0 -2.945154 1.631546 0.114377 5 1 0 -1.823108 -0.177515 -1.023439 6 6 0 0.603560 -1.225314 -0.234409 7 6 0 -0.612045 -0.907086 0.661151 8 1 0 1.144436 -2.062376 0.200807 9 1 0 0.246341 -1.568288 -1.203259 10 1 0 -0.282376 -0.506051 1.612629 11 1 0 -1.117267 -1.848107 0.867090 12 6 0 1.589452 -0.098691 -0.454402 13 6 0 1.539754 1.112447 0.058348 14 1 0 2.417996 -0.360074 -1.090999 15 1 0 2.306338 1.834120 -0.152077 16 1 0 0.737828 1.440985 0.687084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316649 0.000000 3 H 1.075000 2.093962 0.000000 4 H 1.073207 2.091376 1.825021 0.000000 5 H 2.072041 1.076830 3.042658 2.413776 0.000000 6 C 3.710186 2.552296 4.085941 4.569100 2.758473 7 C 2.511584 1.511944 2.772887 3.490989 2.199270 8 H 4.584548 3.460131 4.821060 5.511558 3.722606 9 H 4.015421 2.730395 4.620325 4.707519 2.499840 10 H 2.660837 2.145460 2.487021 3.728869 3.070936 11 H 3.081897 2.119801 3.329270 4.001966 2.619769 12 C 4.118051 3.231603 4.409783 4.886704 3.460576 13 C 3.808689 3.327539 3.922158 4.515196 3.760733 14 H 5.137441 4.190149 5.478291 5.846610 4.245569 15 H 4.669791 4.311919 4.742865 5.262147 4.675283 16 H 2.994664 2.818767 2.947786 3.732112 3.479056 6 7 8 9 10 6 C 0.000000 7 C 1.543047 0.000000 8 H 1.087489 2.152171 0.000000 9 H 1.088075 2.156395 1.738419 0.000000 10 H 2.171122 1.083892 2.539918 3.055669 0.000000 11 H 2.135981 1.087741 2.367519 2.494809 1.747566 12 C 1.513162 2.597028 2.117403 2.127076 2.818209 13 C 2.535211 3.011997 3.202511 3.232787 2.890586 14 H 2.185078 3.542655 2.487679 2.487664 3.823993 15 H 3.502338 4.085647 4.081326 4.113994 3.910502 16 H 2.824240 2.708555 3.560244 3.587573 2.385037 11 12 13 14 15 11 H 0.000000 12 C 3.483264 0.000000 13 C 4.059397 1.316145 0.000000 14 H 4.306558 1.077061 2.064128 0.000000 15 H 5.130162 2.083527 1.073658 2.389253 0.000000 16 H 3.780464 2.097345 1.070669 3.037821 1.821804 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.288640 0.710870 0.026160 2 6 0 1.417863 -0.200403 0.406812 3 1 0 2.360288 1.035988 -0.995989 4 1 0 2.966824 1.169419 0.720115 5 1 0 1.380905 -0.501817 1.439936 6 6 0 -0.951779 -1.094896 0.092340 7 6 0 0.457694 -0.922132 -0.511424 8 1 0 -1.504748 -1.805662 -0.517305 9 1 0 -0.859411 -1.549712 1.076473 10 1 0 0.396734 -0.415623 -1.467748 11 1 0 0.853042 -1.917769 -0.700071 12 6 0 -1.787951 0.160080 0.216894 13 6 0 -1.456754 1.376583 -0.160818 14 1 0 -2.760577 -0.003098 0.649830 15 1 0 -2.137552 2.197948 -0.039929 16 1 0 -0.501782 1.609715 -0.585095 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7090742 2.3875715 1.8646518 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 220.8167744073 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) = -231.689152684 A.U. after 10 cycles Convg = 0.6108D-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 0.000357849 -0.000359742 -0.000237957 2 6 -0.000287126 0.000266560 0.000239297 3 1 0.000013996 0.000085414 0.000000334 4 1 -0.000022180 0.000004655 0.000042511 5 1 0.000110048 0.000069699 -0.000037115 6 6 0.000015279 0.000124871 -0.000258705 7 6 -0.000075203 -0.000089847 -0.000148696 8 1 0.000060751 0.000024566 0.000013024 9 1 0.000003091 -0.000058476 0.000082344 10 1 0.000018695 -0.000123066 0.000105716 11 1 -0.000091576 0.000078231 0.000122971 12 6 0.000172050 0.000235219 0.000622608 13 6 -0.000011564 -0.000480467 -0.000398013 14 1 -0.000068346 0.000071228 -0.000225888 15 1 -0.000032838 0.000018864 0.000091792 16 1 -0.000162926 0.000132289 -0.000014221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622608 RMS 0.000189265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000457506 RMS 0.000135706 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 5 6 7 DE= -8.15D-06 DEPred=-1.90D-05 R= 4.30D-01 Trust test= 4.30D-01 RLast= 7.00D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00176 0.00231 0.00484 0.01282 0.01858 Eigenvalues --- 0.02676 0.02685 0.02743 0.03016 0.03770 Eigenvalues --- 0.04598 0.05094 0.05352 0.09364 0.09872 Eigenvalues --- 0.12866 0.13032 0.13597 0.15985 0.15998 Eigenvalues --- 0.16002 0.16024 0.16349 0.20869 0.22032 Eigenvalues --- 0.22384 0.25443 0.28284 0.28546 0.33014 Eigenvalues --- 0.36339 0.37218 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37333 0.37381 0.38354 Eigenvalues --- 0.54008 0.56848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.43718118D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63408 0.35680 0.00755 0.00156 Iteration 1 RMS(Cart)= 0.01571624 RMS(Int)= 0.00007338 Iteration 2 RMS(Cart)= 0.00011881 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48811 -0.00046 -0.00099 0.00107 0.00008 2.48819 R2 2.03146 0.00002 0.00010 -0.00017 -0.00007 2.03139 R3 2.02807 0.00000 0.00010 -0.00019 -0.00008 2.02798 R4 2.03491 0.00000 0.00010 -0.00020 -0.00010 2.03481 R5 2.85716 -0.00008 -0.00077 0.00129 0.00053 2.85769 R6 2.91594 0.00002 -0.00025 0.00088 0.00064 2.91657 R7 2.05506 0.00002 0.00052 -0.00089 -0.00038 2.05468 R8 2.05616 -0.00006 0.00012 -0.00022 -0.00011 2.05606 R9 2.85946 -0.00010 -0.00064 0.00148 0.00084 2.86030 R10 2.04826 0.00005 0.00031 -0.00056 -0.00025 2.04801 R11 2.05553 0.00000 0.00045 -0.00078 -0.00033 2.05520 R12 2.48715 -0.00042 -0.00094 0.00107 0.00013 2.48729 R13 2.03535 0.00006 0.00006 -0.00003 0.00002 2.03538 R14 2.02892 -0.00003 0.00006 -0.00015 -0.00010 2.02882 R15 2.02327 0.00015 0.00009 -0.00010 -0.00001 2.02326 A1 2.12738 0.00005 0.00051 -0.00089 -0.00038 2.12701 A2 2.12552 0.00002 0.00046 -0.00081 -0.00035 2.12516 A3 2.03028 -0.00006 -0.00097 0.00170 0.00073 2.03102 A4 2.08725 0.00006 -0.00014 0.00042 0.00028 2.08753 A5 2.18316 -0.00007 0.00094 -0.00183 -0.00089 2.18226 A6 2.01226 0.00002 -0.00076 0.00148 0.00072 2.01298 A7 1.89472 0.00010 -0.00002 0.00015 0.00014 1.89486 A8 1.89986 0.00015 -0.00031 0.00045 0.00013 1.90000 A9 2.03098 -0.00043 0.00110 -0.00202 -0.00092 2.03006 A10 1.85148 -0.00006 -0.00052 0.00120 0.00068 1.85216 A11 1.88307 0.00016 -0.00045 0.00089 0.00044 1.88351 A12 1.89562 0.00011 0.00006 -0.00038 -0.00032 1.89529 A13 1.97784 -0.00029 0.00020 -0.00075 -0.00055 1.97729 A14 1.92676 0.00008 0.00028 -0.00115 -0.00087 1.92588 A15 1.88751 0.00009 0.00023 0.00018 0.00041 1.88791 A16 1.92429 0.00001 -0.00001 -0.00059 -0.00060 1.92369 A17 1.87274 0.00024 0.00008 0.00147 0.00155 1.87428 A18 1.87042 -0.00012 -0.00084 0.00105 0.00021 1.87063 A19 2.21919 -0.00022 0.00033 -0.00030 0.00003 2.21921 A20 1.98936 0.00013 -0.00007 0.00023 0.00015 1.98951 A21 2.07445 0.00010 -0.00024 0.00017 -0.00008 2.07438 A22 2.11206 0.00008 0.00056 -0.00097 -0.00041 2.11165 A23 2.14056 0.00001 0.00063 -0.00100 -0.00037 2.14019 A24 2.03042 -0.00009 -0.00115 0.00185 0.00070 2.03113 D1 3.13699 0.00010 0.00086 0.00182 0.00268 3.13968 D2 0.03174 0.00001 -0.00045 -0.00057 -0.00102 0.03071 D3 -0.00370 0.00007 0.00171 -0.00055 0.00116 -0.00254 D4 -3.10896 -0.00003 0.00040 -0.00294 -0.00254 -3.11150 D5 -2.42610 0.00018 0.00668 -0.00426 0.00242 -2.42367 D6 -0.25792 0.00004 0.00703 -0.00649 0.00055 -0.25737 D7 1.78327 0.00000 0.00631 -0.00576 0.00055 1.78382 D8 0.75044 0.00009 0.00541 -0.00655 -0.00114 0.74930 D9 2.91862 -0.00005 0.00576 -0.00878 -0.00301 2.91560 D10 -1.32338 -0.00010 0.00504 -0.00804 -0.00301 -1.32639 D11 -2.92056 -0.00017 -0.00541 -0.00960 -0.01501 -2.93556 D12 1.19311 -0.00007 -0.00592 -0.00707 -0.01299 1.18012 D13 -0.83824 -0.00007 -0.00495 -0.00884 -0.01379 -0.85204 D14 -0.91253 -0.00011 -0.00620 -0.00786 -0.01406 -0.92659 D15 -3.08205 -0.00001 -0.00671 -0.00533 -0.01204 -3.09409 D16 1.16978 -0.00001 -0.00575 -0.00710 -0.01285 1.15693 D17 1.23543 -0.00016 -0.00558 -0.00947 -0.01505 1.22038 D18 -0.93409 -0.00006 -0.00609 -0.00694 -0.01303 -0.94712 D19 -2.96544 -0.00006 -0.00512 -0.00872 -0.01384 -2.97928 D20 0.02917 -0.00015 -0.00412 -0.00943 -0.01355 0.01563 D21 -3.13347 0.00002 -0.00270 -0.00366 -0.00636 -3.13983 D22 -2.10415 -0.00011 -0.00450 -0.00893 -0.01344 -2.11758 D23 1.01639 0.00006 -0.00309 -0.00316 -0.00625 1.01014 D24 2.17935 -0.00017 -0.00369 -0.01061 -0.01430 2.16505 D25 -0.98330 0.00000 -0.00227 -0.00484 -0.00711 -0.99041 D26 3.12303 0.00005 -0.00194 0.00743 0.00549 3.12851 D27 -0.03737 -0.00002 0.00153 -0.00070 0.00083 -0.03654 D28 0.00340 -0.00013 -0.00342 0.00140 -0.00202 0.00138 D29 3.12619 -0.00020 0.00005 -0.00673 -0.00668 3.11952 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.048809 0.001800 NO RMS Displacement 0.015713 0.001200 NO Predicted change in Energy=-9.672447D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214644 1.020513 0.626920 2 6 0 -1.598430 0.032890 0.011649 3 1 0 -2.033171 1.245356 1.662324 4 1 0 -2.925456 1.645358 0.120963 5 1 0 -1.809266 -0.161266 -1.026279 6 6 0 0.605893 -1.230709 -0.230745 7 6 0 -0.614013 -0.914289 0.660179 8 1 0 1.148122 -2.064711 0.208147 9 1 0 0.253206 -1.576352 -1.200244 10 1 0 -0.287829 -0.522134 1.616397 11 1 0 -1.125887 -1.853678 0.855970 12 6 0 1.588204 -0.100142 -0.449576 13 6 0 1.524222 1.116210 0.049240 14 1 0 2.423398 -0.361080 -1.077628 15 1 0 2.286888 1.841457 -0.162866 16 1 0 0.712000 1.446012 0.663928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316691 0.000000 3 H 1.074965 2.093753 0.000000 4 H 1.073162 2.091171 1.825368 0.000000 5 H 2.072196 1.076774 3.042582 2.413696 0.000000 6 C 3.709314 2.552347 4.084026 4.567919 2.758546 7 C 2.511291 1.512222 2.771709 3.490747 2.199958 8 H 4.582812 3.461516 4.815787 5.510558 3.727339 9 H 4.021507 2.736221 4.624268 4.714753 2.507295 10 H 2.659217 2.144981 2.484421 3.727119 3.070624 11 H 3.082017 2.120216 3.328271 4.002741 2.621856 12 C 4.108084 3.222586 4.402822 4.872926 3.446611 13 C 3.784441 3.305443 3.908167 4.481605 3.728382 14 H 5.130859 4.185313 5.472567 5.837179 4.237690 15 H 4.643436 4.289180 4.727533 5.223748 4.640567 16 H 2.957645 2.785762 2.927972 3.683156 3.434665 6 7 8 9 10 6 C 0.000000 7 C 1.543385 0.000000 8 H 1.087290 2.152423 0.000000 9 H 1.088019 2.156750 1.738659 0.000000 10 H 2.170887 1.083760 2.534693 3.055743 0.000000 11 H 2.137312 1.087567 2.373884 2.491350 1.747456 12 C 1.513606 2.596950 2.117972 2.127186 2.822378 13 C 2.535695 3.011349 3.207018 3.229022 2.902358 14 H 2.185587 3.542863 2.486344 2.490312 3.825502 15 H 3.502650 4.084943 4.085657 4.110162 3.921926 16 H 2.824276 2.707276 3.566948 3.580547 2.404257 11 12 13 14 15 11 H 0.000000 12 C 3.485058 0.000000 13 C 4.061297 1.316215 0.000000 14 H 4.308605 1.077074 2.064155 0.000000 15 H 5.132162 2.083307 1.073607 2.388848 0.000000 16 H 3.781886 2.097192 1.070662 3.037678 1.822152 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283212 0.705307 0.019999 2 6 0 1.409510 -0.198968 0.410647 3 1 0 2.361832 1.011946 -1.007299 4 1 0 2.955509 1.176790 0.710940 5 1 0 1.363300 -0.480346 1.448979 6 6 0 -0.959674 -1.093936 0.093665 7 6 0 0.455088 -0.935308 -0.502424 8 1 0 -1.514762 -1.802736 -0.515990 9 1 0 -0.877041 -1.544192 1.080694 10 1 0 0.402184 -0.444309 -1.467130 11 1 0 0.850357 -1.934268 -0.671664 12 6 0 -1.785473 0.169463 0.207164 13 6 0 -1.435525 1.383624 -0.161309 14 1 0 -2.764554 0.016256 0.629085 15 1 0 -2.108484 2.212044 -0.045215 16 1 0 -0.471159 1.607721 -0.568857 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6874237 2.4058836 1.8712192 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 220.9608064333 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) = -231.689156623 A.U. after 10 cycles Convg = 0.6305D-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 0.000310330 -0.000456844 -0.000369865 2 6 -0.000215209 0.000249953 0.000321246 3 1 -0.000077356 0.000088552 0.000043190 4 1 -0.000096430 0.000029753 0.000099901 5 1 0.000027916 -0.000032910 -0.000025269 6 6 -0.000007169 0.000426186 -0.000034221 7 6 -0.000024960 0.000200336 -0.000416827 8 1 0.000046082 -0.000093137 0.000041064 9 1 -0.000003683 -0.000080875 0.000031456 10 1 0.000103101 -0.000035186 0.000193844 11 1 -0.000025836 -0.000077447 0.000074078 12 6 -0.000132896 0.000244823 0.000261350 13 6 -0.000119351 -0.000519153 -0.000475408 14 1 0.000043619 -0.000045132 -0.000027889 15 1 0.000058470 0.000033333 0.000185711 16 1 0.000113371 0.000067748 0.000097640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519153 RMS 0.000198826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000461689 RMS 0.000121835 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 5 6 7 8 DE= -3.94D-06 DEPred=-9.67D-06 R= 4.07D-01 Trust test= 4.07D-01 RLast= 5.01D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00222 0.00587 0.01293 0.01896 Eigenvalues --- 0.02682 0.02686 0.02812 0.03630 0.04356 Eigenvalues --- 0.04574 0.05175 0.05364 0.09423 0.09870 Eigenvalues --- 0.12848 0.13524 0.13838 0.15985 0.16001 Eigenvalues --- 0.16003 0.16029 0.16355 0.20699 0.22119 Eigenvalues --- 0.22432 0.26428 0.28343 0.28585 0.33463 Eigenvalues --- 0.36458 0.37221 0.37227 0.37230 0.37230 Eigenvalues --- 0.37232 0.37266 0.37329 0.37399 0.38356 Eigenvalues --- 0.54019 0.59872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.25689812D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50113 0.30876 0.15171 0.04045 -0.00206 Iteration 1 RMS(Cart)= 0.00554564 RMS(Int)= 0.00000838 Iteration 2 RMS(Cart)= 0.00001350 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48819 -0.00042 -0.00054 -0.00011 -0.00065 2.48753 R2 2.03139 0.00005 0.00012 0.00002 0.00014 2.03153 R3 2.02798 0.00003 0.00011 -0.00002 0.00009 2.02807 R4 2.03481 0.00002 0.00014 -0.00002 0.00011 2.03492 R5 2.85769 -0.00007 -0.00074 0.00025 -0.00049 2.85719 R6 2.91657 -0.00005 -0.00048 0.00016 -0.00032 2.91626 R7 2.05468 0.00011 0.00049 -0.00014 0.00035 2.05503 R8 2.05606 0.00000 0.00010 -0.00010 0.00000 2.05605 R9 2.86030 -0.00019 -0.00085 0.00004 -0.00081 2.85949 R10 2.04801 0.00019 0.00037 0.00009 0.00046 2.04847 R11 2.05520 0.00009 0.00041 -0.00014 0.00027 2.05547 R12 2.48729 -0.00046 -0.00053 -0.00014 -0.00067 2.48662 R13 2.03538 0.00006 0.00006 0.00010 0.00016 2.03554 R14 2.02882 0.00003 0.00009 -0.00002 0.00007 2.02889 R15 2.02326 -0.00001 0.00011 0.00004 0.00015 2.02341 A1 2.12701 0.00008 0.00059 0.00001 0.00060 2.12761 A2 2.12516 0.00007 0.00050 -0.00002 0.00048 2.12565 A3 2.03102 -0.00015 -0.00110 0.00001 -0.00109 2.02993 A4 2.08753 -0.00001 -0.00018 0.00019 0.00001 2.08754 A5 2.18226 0.00011 0.00102 -0.00041 0.00061 2.18288 A6 2.01298 -0.00010 -0.00087 0.00023 -0.00064 2.01233 A7 1.89486 -0.00008 -0.00017 -0.00038 -0.00055 1.89431 A8 1.90000 -0.00012 -0.00016 0.00035 0.00019 1.90019 A9 2.03006 0.00031 0.00096 -0.00043 0.00053 2.03059 A10 1.85216 0.00002 -0.00080 0.00018 -0.00062 1.85154 A11 1.88351 -0.00015 -0.00047 -0.00016 -0.00063 1.88288 A12 1.89529 0.00000 0.00047 0.00049 0.00096 1.89625 A13 1.97729 0.00020 0.00040 0.00007 0.00048 1.97776 A14 1.92588 0.00006 0.00082 0.00027 0.00109 1.92698 A15 1.88791 -0.00011 -0.00018 -0.00023 -0.00041 1.88750 A16 1.92369 -0.00009 0.00034 -0.00038 -0.00004 1.92364 A17 1.87428 -0.00007 -0.00071 0.00045 -0.00026 1.87402 A18 1.87063 -0.00001 -0.00081 -0.00019 -0.00099 1.86964 A19 2.21921 0.00010 0.00009 -0.00016 -0.00007 2.21915 A20 1.98951 -0.00008 -0.00012 0.00000 -0.00012 1.98939 A21 2.07438 -0.00002 0.00000 0.00017 0.00018 2.07455 A22 2.11165 0.00006 0.00065 -0.00002 0.00063 2.11228 A23 2.14019 0.00009 0.00059 -0.00007 0.00052 2.14071 A24 2.03113 -0.00014 -0.00120 0.00012 -0.00108 2.03005 D1 3.13968 -0.00003 -0.00068 0.00030 -0.00039 3.13929 D2 0.03071 0.00001 0.00042 0.00009 0.00050 0.03121 D3 -0.00254 0.00004 0.00026 0.00088 0.00114 -0.00140 D4 -3.11150 0.00009 0.00136 0.00067 0.00203 -3.10947 D5 -2.42367 -0.00008 0.00172 -0.00445 -0.00272 -2.42640 D6 -0.25737 0.00000 0.00311 -0.00469 -0.00158 -0.25896 D7 1.78382 -0.00005 0.00249 -0.00490 -0.00241 1.78141 D8 0.74930 -0.00004 0.00277 -0.00465 -0.00188 0.74742 D9 2.91560 0.00004 0.00416 -0.00489 -0.00074 2.91487 D10 -1.32639 0.00000 0.00354 -0.00510 -0.00156 -1.32795 D11 -2.93556 0.00013 0.00453 0.00027 0.00480 -2.93077 D12 1.18012 -0.00003 0.00288 0.00016 0.00304 1.18316 D13 -0.85204 0.00007 0.00406 0.00033 0.00439 -0.84765 D14 -0.92659 0.00004 0.00340 0.00047 0.00387 -0.92272 D15 -3.09409 -0.00012 0.00176 0.00035 0.00211 -3.09198 D16 1.15693 -0.00002 0.00294 0.00053 0.00347 1.16040 D17 1.22038 0.00017 0.00461 0.00108 0.00569 1.22607 D18 -0.94712 0.00002 0.00296 0.00097 0.00394 -0.94318 D19 -2.97928 0.00011 0.00415 0.00114 0.00529 -2.97399 D20 0.01563 0.00003 0.00610 -0.00343 0.00267 0.01830 D21 -3.13983 -0.00003 0.00371 -0.00225 0.00145 -3.13838 D22 -2.11758 0.00004 0.00603 -0.00250 0.00352 -2.11406 D23 1.01014 -0.00002 0.00364 -0.00133 0.00231 1.01245 D24 2.16505 0.00010 0.00697 -0.00288 0.00409 2.16914 D25 -0.99041 0.00004 0.00458 -0.00171 0.00287 -0.98754 D26 3.12851 -0.00018 -0.00319 -0.00107 -0.00426 3.12426 D27 -0.03654 0.00007 -0.00009 0.00079 0.00070 -0.03584 D28 0.00138 -0.00012 -0.00069 -0.00229 -0.00299 -0.00160 D29 3.11952 0.00013 0.00240 -0.00044 0.00197 3.12148 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.016845 0.001800 NO RMS Displacement 0.005545 0.001200 NO Predicted change in Energy=-3.558828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219598 1.018692 0.625425 2 6 0 -1.600852 0.032178 0.011656 3 1 0 -2.038268 1.246694 1.660239 4 1 0 -2.934124 1.639577 0.119727 5 1 0 -1.812335 -0.164982 -1.025636 6 6 0 0.605052 -1.228439 -0.232311 7 6 0 -0.613155 -0.911079 0.660308 8 1 0 1.146593 -2.063453 0.205964 9 1 0 0.250865 -1.574114 -1.201249 10 1 0 -0.285210 -0.516824 1.615336 11 1 0 -1.123163 -1.850846 0.859910 12 6 0 1.589174 -0.100060 -0.451317 13 6 0 1.529817 1.114765 0.050847 14 1 0 2.422272 -0.361894 -1.081921 15 1 0 2.295255 1.838005 -0.158290 16 1 0 0.720914 1.445216 0.669692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316346 0.000000 3 H 1.075037 2.093849 0.000000 4 H 1.073209 2.091178 1.824854 0.000000 5 H 2.071943 1.076834 3.042663 2.413856 0.000000 6 C 3.709980 2.552389 4.085972 4.568940 2.757547 7 C 2.511153 1.511962 2.772507 3.490698 2.199341 8 H 4.583317 3.460907 4.818228 5.511090 3.725088 9 H 4.020269 2.734990 4.624413 4.713485 2.504652 10 H 2.660750 2.145718 2.487011 3.728761 3.070934 11 H 3.080811 2.119788 3.327566 4.001313 2.621522 12 C 4.113115 3.226158 4.408032 4.879821 3.450263 13 C 3.794401 3.312797 3.916476 4.495214 3.737185 14 H 5.134978 4.187688 5.477537 5.843015 4.239556 15 H 4.655037 4.297620 4.736678 5.240522 4.651509 16 H 2.971614 2.796477 2.938312 3.701289 3.447350 6 7 8 9 10 6 C 0.000000 7 C 1.543216 0.000000 8 H 1.087473 2.152000 0.000000 9 H 1.088017 2.156743 1.738399 0.000000 10 H 2.170889 1.084003 2.535438 3.055878 0.000000 11 H 2.137070 1.087709 2.371632 2.492572 1.747126 12 C 1.513175 2.596867 2.117265 2.127511 2.821004 13 C 2.534951 3.011282 3.204995 3.230098 2.898971 14 H 2.185183 3.542709 2.486223 2.489723 3.824873 15 H 3.502191 4.084901 4.083317 4.112159 3.917878 16 H 2.824086 2.707759 3.564688 3.582976 2.399193 11 12 13 14 15 11 H 0.000000 12 C 3.484443 0.000000 13 C 4.060510 1.315862 0.000000 14 H 4.307876 1.077159 2.064016 0.000000 15 H 5.131270 2.083389 1.073643 2.389306 0.000000 16 H 3.781644 2.097239 1.070743 3.037831 1.821644 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.286160 0.706396 0.021950 2 6 0 1.412325 -0.198654 0.409329 3 1 0 2.364041 1.018469 -1.003843 4 1 0 2.961160 1.173041 0.713611 5 1 0 1.367613 -0.485408 1.446317 6 6 0 -0.956937 -1.093926 0.093455 7 6 0 0.456006 -0.930246 -0.505141 8 1 0 -1.510820 -1.803497 -0.516726 9 1 0 -0.871297 -1.546437 1.079194 10 1 0 0.399960 -0.434945 -1.467741 11 1 0 0.851840 -1.928001 -0.680954 12 6 0 -1.786957 0.165920 0.209881 13 6 0 -1.443344 1.380925 -0.160501 14 1 0 -2.764136 0.008726 0.634950 15 1 0 -2.120004 2.206564 -0.045779 16 1 0 -0.481871 1.608997 -0.572865 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6995868 2.3982067 1.8684834 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 220.9166489291 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) = -231.689160158 A.U. after 9 cycles Convg = 0.4388D-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 0.000016682 -0.000059761 -0.000026878 2 6 -0.000009610 0.000039041 0.000022294 3 1 -0.000003928 0.000023060 0.000000780 4 1 -0.000010781 0.000018067 0.000014936 5 1 0.000006454 -0.000004319 0.000005949 6 6 -0.000012661 0.000039185 0.000027503 7 6 0.000005670 0.000012783 -0.000088783 8 1 0.000020479 -0.000022107 -0.000000710 9 1 -0.000002191 -0.000005222 0.000013473 10 1 0.000014263 0.000001025 0.000017868 11 1 -0.000004558 -0.000021289 0.000009883 12 6 -0.000034141 0.000014667 -0.000021462 13 6 0.000024670 -0.000072648 0.000020571 14 1 0.000009907 -0.000006378 0.000014892 15 1 -0.000017832 0.000023884 -0.000009871 16 1 -0.000002423 0.000020012 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088783 RMS 0.000025268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034856 RMS 0.000013224 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 5 6 7 8 9 DE= -3.54D-06 DEPred=-3.56D-06 R= 9.93D-01 SS= 1.41D+00 RLast= 1.68D-02 DXNew= 2.4000D+00 5.0389D-02 Trust test= 9.93D-01 RLast= 1.68D-02 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00223 0.00602 0.01295 0.01919 Eigenvalues --- 0.02679 0.02684 0.02842 0.03655 0.04530 Eigenvalues --- 0.04660 0.05234 0.05313 0.09417 0.09874 Eigenvalues --- 0.12841 0.13435 0.14013 0.15987 0.15997 Eigenvalues --- 0.16005 0.16026 0.16359 0.20884 0.22059 Eigenvalues --- 0.22401 0.26527 0.28336 0.28600 0.33564 Eigenvalues --- 0.36445 0.37174 0.37227 0.37229 0.37230 Eigenvalues --- 0.37231 0.37237 0.37307 0.37408 0.38331 Eigenvalues --- 0.54027 0.59133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.09462201D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85223 0.06738 0.03740 0.02918 0.01382 Iteration 1 RMS(Cart)= 0.00023742 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.48753 -0.00002 -0.00002 -0.00004 -0.00006 2.48747 R2 2.03153 0.00000 0.00001 0.00001 0.00002 2.03154 R3 2.02807 0.00001 0.00001 0.00002 0.00003 2.02810 R4 2.03492 -0.00001 0.00002 -0.00002 -0.00001 2.03491 R5 2.85719 0.00000 -0.00009 0.00006 -0.00002 2.85717 R6 2.91626 -0.00003 -0.00004 -0.00007 -0.00012 2.91614 R7 2.05503 0.00003 0.00005 0.00003 0.00008 2.05511 R8 2.05605 -0.00001 0.00002 -0.00003 -0.00002 2.05604 R9 2.85949 -0.00003 -0.00006 -0.00006 -0.00012 2.85937 R10 2.04847 0.00002 0.00002 0.00005 0.00007 2.04854 R11 2.05547 0.00002 0.00004 0.00003 0.00007 2.05554 R12 2.48662 -0.00002 -0.00001 -0.00005 -0.00007 2.48655 R13 2.03554 0.00000 0.00000 0.00001 0.00001 2.03554 R14 2.02889 0.00001 0.00001 0.00001 0.00002 2.02891 R15 2.02341 0.00001 0.00001 0.00001 0.00002 2.02343 A1 2.12761 0.00001 0.00005 0.00004 0.00009 2.12770 A2 2.12565 0.00002 0.00004 0.00008 0.00012 2.12577 A3 2.02993 -0.00003 -0.00010 -0.00012 -0.00021 2.02972 A4 2.08754 0.00000 -0.00003 0.00005 0.00002 2.08755 A5 2.18288 0.00001 0.00012 -0.00005 0.00007 2.18295 A6 2.01233 -0.00001 -0.00009 0.00000 -0.00010 2.01223 A7 1.89431 0.00002 0.00003 0.00005 0.00009 1.89439 A8 1.90019 0.00000 -0.00005 -0.00002 -0.00006 1.90013 A9 2.03059 -0.00002 0.00008 -0.00008 0.00001 2.03060 A10 1.85154 -0.00001 -0.00009 0.00001 -0.00008 1.85146 A11 1.88288 0.00000 0.00001 -0.00005 -0.00004 1.88285 A12 1.89625 0.00001 -0.00001 0.00008 0.00008 1.89633 A13 1.97776 0.00003 0.00000 0.00018 0.00018 1.97794 A14 1.92698 -0.00001 0.00003 -0.00001 0.00002 1.92700 A15 1.88750 0.00000 0.00003 0.00002 0.00005 1.88755 A16 1.92364 -0.00002 0.00007 -0.00021 -0.00014 1.92351 A17 1.87402 -0.00001 -0.00007 0.00005 -0.00002 1.87400 A18 1.86964 0.00000 -0.00007 -0.00004 -0.00010 1.86954 A19 2.21915 -0.00002 0.00002 -0.00005 -0.00004 2.21911 A20 1.98939 0.00001 -0.00001 0.00002 0.00001 1.98940 A21 2.07455 0.00001 -0.00001 0.00003 0.00002 2.07457 A22 2.11228 0.00001 0.00006 0.00004 0.00010 2.11239 A23 2.14071 0.00001 0.00006 0.00002 0.00008 2.14079 A24 2.03005 -0.00002 -0.00013 -0.00007 -0.00020 2.02985 D1 3.13929 0.00001 0.00002 0.00017 0.00019 3.13948 D2 0.03121 0.00001 0.00001 0.00040 0.00041 0.03162 D3 -0.00140 0.00000 -0.00008 0.00002 -0.00006 -0.00146 D4 -3.10947 0.00000 -0.00009 0.00025 0.00016 -3.10931 D5 -2.42640 0.00000 0.00073 -0.00062 0.00012 -2.42628 D6 -0.25896 0.00000 0.00085 -0.00077 0.00008 -0.25888 D7 1.78141 0.00000 0.00080 -0.00080 0.00000 1.78141 D8 0.74742 0.00001 0.00072 -0.00040 0.00033 0.74775 D9 2.91487 0.00000 0.00084 -0.00054 0.00029 2.91516 D10 -1.32795 0.00000 0.00079 -0.00058 0.00021 -1.32774 D11 -2.93077 0.00000 -0.00028 -0.00002 -0.00030 -2.93107 D12 1.18316 -0.00001 -0.00037 0.00002 -0.00036 1.18280 D13 -0.84765 0.00001 -0.00029 0.00014 -0.00015 -0.84780 D14 -0.92272 -0.00001 -0.00040 0.00001 -0.00039 -0.92311 D15 -3.09198 -0.00001 -0.00048 0.00005 -0.00044 -3.09242 D16 1.16040 0.00001 -0.00040 0.00017 -0.00023 1.16017 D17 1.22607 0.00000 -0.00038 0.00005 -0.00033 1.22575 D18 -0.94318 -0.00001 -0.00047 0.00009 -0.00038 -0.94356 D19 -2.97399 0.00001 -0.00039 0.00021 -0.00017 -2.97416 D20 0.01830 0.00001 0.00092 -0.00067 0.00025 0.01854 D21 -3.13838 0.00000 0.00082 -0.00104 -0.00023 -3.13861 D22 -2.11406 0.00000 0.00081 -0.00065 0.00016 -2.11390 D23 1.01245 -0.00001 0.00071 -0.00103 -0.00032 1.01213 D24 2.16914 0.00000 0.00092 -0.00068 0.00023 2.16937 D25 -0.98754 -0.00001 0.00082 -0.00106 -0.00024 -0.98778 D26 3.12426 0.00002 0.00013 0.00020 0.00034 3.12459 D27 -0.03584 -0.00001 -0.00018 -0.00021 -0.00040 -0.03624 D28 -0.00160 0.00002 0.00024 0.00059 0.00083 -0.00077 D29 3.12148 0.00000 -0.00008 0.00017 0.00010 3.12158 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000744 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-5.523305D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3163 -DE/DX = 0.0 ! ! R2 R(1,3) 1.075 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0732 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(2,7) 1.512 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5432 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0875 -DE/DX = 0.0 ! ! R8 R(6,9) 1.088 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5132 -DE/DX = 0.0 ! ! R10 R(7,10) 1.084 -DE/DX = 0.0 ! ! R11 R(7,11) 1.0877 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3159 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0772 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0736 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0707 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.903 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7906 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.3064 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.607 -DE/DX = 0.0 ! ! A5 A(1,2,7) 125.0695 -DE/DX = 0.0 ! ! A6 A(5,2,7) 115.2982 -DE/DX = 0.0 ! ! A7 A(7,6,8) 108.5358 -DE/DX = 0.0 ! ! A8 A(7,6,9) 108.873 -DE/DX = 0.0 ! ! A9 A(7,6,12) 116.3441 -DE/DX = 0.0 ! ! A10 A(8,6,9) 106.0854 -DE/DX = 0.0 ! ! A11 A(8,6,12) 107.8813 -DE/DX = 0.0 ! ! A12 A(9,6,12) 108.6473 -DE/DX = 0.0 ! ! A13 A(2,7,6) 113.3175 -DE/DX = 0.0 ! ! A14 A(2,7,10) 110.4077 -DE/DX = 0.0 ! ! A15 A(2,7,11) 108.1458 -DE/DX = 0.0 ! ! A16 A(6,7,10) 110.2167 -DE/DX = 0.0 ! ! A17 A(6,7,11) 107.3735 -DE/DX = 0.0 ! ! A18 A(10,7,11) 107.1224 -DE/DX = 0.0 ! ! A19 A(6,12,13) 127.1479 -DE/DX = 0.0 ! ! A20 A(6,12,14) 113.9836 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.863 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.0249 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.6538 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3134 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.8681 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) 1.7884 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.0801 -DE/DX = 0.0 ! ! D4 D(4,1,2,7) -178.1597 -DE/DX = 0.0 ! ! D5 D(1,2,7,6) -139.0225 -DE/DX = 0.0 ! ! D6 D(1,2,7,10) -14.8371 -DE/DX = 0.0 ! ! D7 D(1,2,7,11) 102.0674 -DE/DX = 0.0 ! ! D8 D(5,2,7,6) 42.8242 -DE/DX = 0.0 ! ! D9 D(5,2,7,10) 167.0096 -DE/DX = 0.0 ! ! D10 D(5,2,7,11) -76.0859 -DE/DX = 0.0 ! ! D11 D(8,6,7,2) -167.9206 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 67.7901 -DE/DX = 0.0 ! ! D13 D(8,6,7,11) -48.5666 -DE/DX = 0.0 ! ! D14 D(9,6,7,2) -52.868 -DE/DX = 0.0 ! ! D15 D(9,6,7,10) -177.1573 -DE/DX = 0.0 ! ! D16 D(9,6,7,11) 66.486 -DE/DX = 0.0 ! ! D17 D(12,6,7,2) 70.2489 -DE/DX = 0.0 ! ! D18 D(12,6,7,10) -54.0403 -DE/DX = 0.0 ! ! D19 D(12,6,7,11) -170.3971 -DE/DX = 0.0 ! ! D20 D(7,6,12,13) 1.0483 -DE/DX = 0.0 ! ! D21 D(7,6,12,14) -179.8159 -DE/DX = 0.0 ! ! D22 D(8,6,12,13) -121.1267 -DE/DX = 0.0 ! ! D23 D(8,6,12,14) 58.0091 -DE/DX = 0.0 ! ! D24 D(9,6,12,13) 124.2824 -DE/DX = 0.0 ! ! D25 D(9,6,12,14) -56.5818 -DE/DX = 0.0 ! ! D26 D(6,12,13,15) 179.0066 -DE/DX = 0.0 ! ! D27 D(6,12,13,16) -2.0537 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.0918 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 178.8478 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.219598 1.018692 0.625425 2 6 0 -1.600852 0.032178 0.011656 3 1 0 -2.038268 1.246694 1.660239 4 1 0 -2.934124 1.639577 0.119727 5 1 0 -1.812335 -0.164982 -1.025636 6 6 0 0.605052 -1.228439 -0.232311 7 6 0 -0.613155 -0.911079 0.660308 8 1 0 1.146593 -2.063453 0.205964 9 1 0 0.250865 -1.574114 -1.201249 10 1 0 -0.285210 -0.516824 1.615336 11 1 0 -1.123163 -1.850846 0.859910 12 6 0 1.589174 -0.100060 -0.451317 13 6 0 1.529817 1.114765 0.050847 14 1 0 2.422272 -0.361894 -1.081921 15 1 0 2.295255 1.838005 -0.158290 16 1 0 0.720914 1.445216 0.669692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316346 0.000000 3 H 1.075037 2.093849 0.000000 4 H 1.073209 2.091178 1.824854 0.000000 5 H 2.071943 1.076834 3.042663 2.413856 0.000000 6 C 3.709980 2.552389 4.085972 4.568940 2.757547 7 C 2.511153 1.511962 2.772507 3.490698 2.199341 8 H 4.583317 3.460907 4.818228 5.511090 3.725088 9 H 4.020269 2.734990 4.624413 4.713485 2.504652 10 H 2.660750 2.145718 2.487011 3.728761 3.070934 11 H 3.080811 2.119788 3.327566 4.001313 2.621522 12 C 4.113115 3.226158 4.408032 4.879821 3.450263 13 C 3.794401 3.312797 3.916476 4.495214 3.737185 14 H 5.134978 4.187688 5.477537 5.843015 4.239556 15 H 4.655037 4.297620 4.736678 5.240522 4.651509 16 H 2.971614 2.796477 2.938312 3.701289 3.447350 6 7 8 9 10 6 C 0.000000 7 C 1.543216 0.000000 8 H 1.087473 2.152000 0.000000 9 H 1.088017 2.156743 1.738399 0.000000 10 H 2.170889 1.084003 2.535438 3.055878 0.000000 11 H 2.137070 1.087709 2.371632 2.492572 1.747126 12 C 1.513175 2.596867 2.117265 2.127511 2.821004 13 C 2.534951 3.011282 3.204995 3.230098 2.898971 14 H 2.185183 3.542709 2.486223 2.489723 3.824873 15 H 3.502191 4.084901 4.083317 4.112159 3.917878 16 H 2.824086 2.707759 3.564688 3.582976 2.399193 11 12 13 14 15 11 H 0.000000 12 C 3.484443 0.000000 13 C 4.060510 1.315862 0.000000 14 H 4.307876 1.077159 2.064016 0.000000 15 H 5.131270 2.083389 1.073643 2.389306 0.000000 16 H 3.781644 2.097239 1.070743 3.037831 1.821644 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.286160 0.706396 0.021950 2 6 0 1.412325 -0.198654 0.409329 3 1 0 2.364041 1.018469 -1.003843 4 1 0 2.961160 1.173041 0.713611 5 1 0 1.367613 -0.485408 1.446317 6 6 0 -0.956937 -1.093926 0.093455 7 6 0 0.456006 -0.930246 -0.505141 8 1 0 -1.510820 -1.803497 -0.516726 9 1 0 -0.871297 -1.546437 1.079194 10 1 0 0.399960 -0.434945 -1.467741 11 1 0 0.851840 -1.928001 -0.680954 12 6 0 -1.786957 0.165920 0.209881 13 6 0 -1.443344 1.380925 -0.160501 14 1 0 -2.764136 0.008726 0.634950 15 1 0 -2.120004 2.206564 -0.045779 16 1 0 -0.481871 1.608997 -0.572865 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6995868 2.3982067 1.8684834 ********************************************************************** 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 -- -11.17270 -11.17042 -11.16954 -11.16832 -11.15538 Alpha occ. eigenvalues -- -11.15113 -1.09933 -1.04624 -0.97693 -0.87550 Alpha occ. eigenvalues -- -0.76395 -0.73576 -0.65623 -0.63293 -0.61760 Alpha occ. eigenvalues -- -0.57447 -0.55082 -0.54387 -0.48579 -0.47724 Alpha occ. eigenvalues -- -0.46971 -0.36522 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19986 0.27426 0.29062 0.30542 Alpha virt. eigenvalues -- 0.32662 0.34768 0.35551 0.36306 0.37388 Alpha virt. eigenvalues -- 0.39140 0.39762 0.42508 0.50953 0.52379 Alpha virt. eigenvalues -- 0.59566 0.61769 0.87421 0.88867 0.92701 Alpha virt. eigenvalues -- 0.96033 0.97484 1.02558 1.02891 1.05967 Alpha virt. eigenvalues -- 1.08889 1.09455 1.11623 1.12302 1.14122 Alpha virt. eigenvalues -- 1.20391 1.23743 1.29962 1.34395 1.34918 Alpha virt. eigenvalues -- 1.37246 1.37802 1.39579 1.41215 1.43922 Alpha virt. eigenvalues -- 1.45565 1.48267 1.57861 1.63415 1.67195 Alpha virt. eigenvalues -- 1.73038 1.77557 2.02163 2.05141 2.26914 Alpha virt. eigenvalues -- 2.57188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197762 0.546539 0.400344 0.396770 -0.039819 0.001827 2 C 0.546539 5.271441 -0.055829 -0.050920 0.398276 -0.084718 3 H 0.400344 -0.055829 0.472033 -0.021704 0.002297 0.000025 4 H 0.396770 -0.050920 -0.021704 0.465337 -0.002192 -0.000067 5 H -0.039819 0.398276 0.002297 -0.002192 0.456244 -0.000980 6 C 0.001827 -0.084718 0.000025 -0.000067 -0.000980 5.439319 7 C -0.079094 0.264593 -0.001587 0.002575 -0.040457 0.254165 8 H -0.000045 0.003672 0.000000 0.000000 -0.000016 0.388649 9 H 0.000102 -0.002437 0.000003 0.000000 0.002457 0.382864 10 H 0.001947 -0.049042 0.002021 0.000043 0.002112 -0.039245 11 H -0.000592 -0.050421 0.000127 -0.000071 0.000519 -0.046782 12 C 0.000093 0.004360 -0.000004 0.000000 0.000289 0.263893 13 C -0.001600 -0.003289 -0.000025 0.000009 -0.000007 -0.069242 14 H 0.000000 -0.000058 0.000000 0.000000 -0.000009 -0.042550 15 H 0.000015 0.000031 0.000000 0.000000 0.000000 0.002569 16 H 0.002508 0.001549 0.000275 0.000011 0.000087 -0.003629 7 8 9 10 11 12 1 C -0.079094 -0.000045 0.000102 0.001947 -0.000592 0.000093 2 C 0.264593 0.003672 -0.002437 -0.049042 -0.050421 0.004360 3 H -0.001587 0.000000 0.000003 0.002021 0.000127 -0.000004 4 H 0.002575 0.000000 0.000000 0.000043 -0.000071 0.000000 5 H -0.040457 -0.000016 0.002457 0.002112 0.000519 0.000289 6 C 0.254165 0.388649 0.382864 -0.039245 -0.046782 0.263893 7 C 5.445781 -0.040392 -0.043142 0.390948 0.388914 -0.071107 8 H -0.040392 0.507665 -0.029121 -0.001611 -0.002449 -0.050224 9 H -0.043142 -0.029121 0.519192 0.003136 -0.000896 -0.049252 10 H 0.390948 -0.001611 0.003136 0.491435 -0.023214 -0.001168 11 H 0.388914 -0.002449 -0.000896 -0.023214 0.501106 0.003428 12 C -0.071107 -0.050224 -0.049252 -0.001168 0.003428 5.253985 13 C -0.002008 0.000786 0.001095 0.001616 -0.000061 0.547546 14 H 0.002197 -0.000554 -0.000599 0.000004 -0.000030 0.404299 15 H -0.000002 -0.000055 -0.000053 -0.000025 0.000000 -0.052794 16 H -0.001656 0.000054 0.000062 0.000412 0.000124 -0.048632 13 14 15 16 1 C -0.001600 0.000000 0.000015 0.002508 2 C -0.003289 -0.000058 0.000031 0.001549 3 H -0.000025 0.000000 0.000000 0.000275 4 H 0.000009 0.000000 0.000000 0.000011 5 H -0.000007 -0.000009 0.000000 0.000087 6 C -0.069242 -0.042550 0.002569 -0.003629 7 C -0.002008 0.002197 -0.000002 -0.001656 8 H 0.000786 -0.000554 -0.000055 0.000054 9 H 0.001095 -0.000599 -0.000053 0.000062 10 H 0.001616 0.000004 -0.000025 0.000412 11 H -0.000061 -0.000030 0.000000 0.000124 12 C 0.547546 0.404299 -0.052794 -0.048632 13 C 5.207953 -0.045010 0.396981 0.394874 14 H -0.045010 0.466390 -0.002799 0.002184 15 H 0.396981 -0.002799 0.469731 -0.021065 16 H 0.394874 0.002184 -0.021065 0.450779 Mulliken atomic charges: 1 1 C -0.426757 2 C -0.193746 3 H 0.202023 4 H 0.210208 5 H 0.221200 6 C -0.446097 7 C -0.469726 8 H 0.223641 9 H 0.216588 10 H 0.220631 11 H 0.230297 12 C -0.204712 13 C -0.429617 14 H 0.216538 15 H 0.207468 16 H 0.222061 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014527 2 C 0.027454 6 C -0.005868 7 C -0.018798 12 C 0.011826 13 C -0.000087 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.3069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1281 Y= -0.5199 Z= 0.0289 Tot= 0.5362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0993 YY= -37.8976 ZZ= -38.9848 XY= 1.4885 XZ= -0.7027 YZ= -0.9630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4387 YY= 0.7630 ZZ= -0.3242 XY= 1.4885 XZ= -0.7027 YZ= -0.9630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2980 YYY= 0.1483 ZZZ= 0.6329 XYY= -1.6971 XXY= 5.1666 XXZ= 4.5797 XZZ= 4.3006 YZZ= -1.6709 YYZ= -1.5590 XYZ= -0.5738 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.5074 YYYY= -260.9258 ZZZZ= -88.6561 XXXY= 16.2298 XXXZ= -5.1116 YYYX= -5.9769 YYYZ= -0.4096 ZZZX= -0.1247 ZZZY= -3.3103 XXYY= -137.9770 XXZZ= -116.5525 YYZZ= -60.3656 XXYZ= 2.5618 YYXZ= 0.1711 ZZXY= 5.1088 N-N= 2.209166489291D+02 E-N=-9.800623225065D+02 KE= 2.312717497664D+02 1|1|UNPC-CHWS-LAP71|FOpt|RHF|3-21G|C6H10|RL1210|09-Mar-2013|0||# opt h f/3-21g geom=connectivity||15hexadiene optimization gauche6||0,1|C,-2. 2195975336,1.0186915651,0.6254247818|C,-1.600852253,0.0321781246,0.011 6559485|H,-2.0382682472,1.2466936465,1.6602386455|H,-2.9341244438,1.63 95765034,0.1197270265|H,-1.8123345526,-0.164982465,-1.0256360387|C,0.6 05052291,-1.2284392247,-0.2323106948|C,-0.6131552577,-0.9110794969,0.6 603079629|H,1.1465926282,-2.0634527158,0.2059642606|H,0.2508649859,-1. 5741136419,-1.2012494992|H,-0.2852097685,-0.5168243244,1.6153357457|H, -1.1231632088,-1.850846137,0.8599104069|C,1.5891737719,-0.1000595307,- 0.4513171992|C,1.5298171962,1.114765333,0.0508469745|H,2.4222718805,-0 .361894397,-1.0819209998|H,2.2952546721,1.8380051029,-0.1582899298|H,0 .7209136695,1.4452159778,0.6696917087||Version=EM64W-G09RevC.01|State= 1-A|HF=-231.6891602|RMSD=4.388e-009|RMSF=2.527e-005|Dipole=0.0130317,- 0.2079289,-0.0332222|Quadrupole=-0.8034418,0.7253739,0.0780679,-0.6928 955,-0.3448507,1.0321994|PG=C01 [X(C6H10)]||@ TO DRY ONE'S EYES AND LAUGH AT A FALL, AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 09 22:36:52 2013.