Entering Link 1 = C:\G09W\l1.exe PID= 2124. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 26-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\ahl10\Desktop\3rd year mod3\Cope rearrangement\gauche\reac t_gauche_ahl10_OPT.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.43942 -0.4783 0.7217 C 0.65003 -1.21143 -0.08282 C 1.71846 -0.20077 -0.53957 C 1.97651 0.89796 0.2106 C -1.5962 1.72438 0.39731 C -1.09547 0.59714 -0.16409 H -1.18177 -1.18051 1.03906 H 1.10586 -1.95865 0.53263 H 2.25707 -0.36607 -1.44923 H 2.71887 1.60017 -0.10675 H -2.05203 2.4716 -0.21814 H -1.15595 0.45434 -1.22279 H 0.20879 -1.67579 -0.93989 H 0.00182 -0.01394 1.57878 H -1.53571 1.86717 1.45602 H 1.4379 1.06326 1.12026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.54 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,14) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,13) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3552 estimate D2E/DX2 ! ! R9 R(3,9) 1.07 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,16) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3552 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,15) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,13) 109.4712 estimate D2E/DX2 ! ! A12 A(8,2,13) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,16) 120.0 estimate D2E/DX2 ! ! A18 A(10,4,16) 120.0 estimate D2E/DX2 ! ! A19 A(6,5,11) 120.0 estimate D2E/DX2 ! ! A20 A(6,5,15) 120.0 estimate D2E/DX2 ! ! A21 A(11,5,15) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.0 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 60.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -60.0 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 60.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,8) 60.0 estimate D2E/DX2 ! ! D9 D(14,1,2,13) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,6,5) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 30.0 estimate D2E/DX2 ! ! D12 D(7,1,6,5) 90.0 estimate D2E/DX2 ! ! D13 D(7,1,6,12) -90.0 estimate D2E/DX2 ! ! D14 D(14,1,6,5) -30.0 estimate D2E/DX2 ! ! D15 D(14,1,6,12) 150.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 30.0 estimate D2E/DX2 ! ! D17 D(1,2,3,9) -150.0 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -90.0 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 90.0 estimate D2E/DX2 ! ! D20 D(13,2,3,4) 150.0 estimate D2E/DX2 ! ! D21 D(13,2,3,9) -30.0 estimate D2E/DX2 ! ! D22 D(2,3,4,10) -180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,16) 0.0 estimate D2E/DX2 ! ! D24 D(9,3,4,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,3,4,16) -180.0 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 180.0 estimate D2E/DX2 ! ! D27 D(11,5,6,12) 0.0 estimate D2E/DX2 ! ! D28 D(15,5,6,1) 0.0 estimate D2E/DX2 ! ! D29 D(15,5,6,12) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.439416 -0.478304 0.721700 2 6 0 0.650026 -1.211427 -0.082817 3 6 0 1.718462 -0.200773 -0.539572 4 6 0 1.976513 0.897960 0.210601 5 6 0 -1.596196 1.724378 0.397313 6 6 0 -1.095470 0.597137 -0.164087 7 1 0 -1.181770 -1.180511 1.039056 8 1 0 1.105857 -1.958649 0.532632 9 1 0 2.257072 -0.366073 -1.449229 10 1 0 2.718867 1.600168 -0.106755 11 1 0 -2.052026 2.471600 -0.218136 12 1 0 -1.155953 0.454345 -1.222790 13 1 0 0.208791 -1.675789 -0.939893 14 1 0 0.001820 -0.013942 1.578776 15 1 0 -1.535713 1.867170 1.456016 16 1 0 1.437903 1.063260 1.120258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 2.827019 2.509019 1.355200 0.000000 5 C 2.509019 3.727598 3.946000 3.671794 0.000000 6 C 1.540000 2.514809 2.948875 3.109335 1.355200 7 H 1.070000 2.148263 3.444314 3.870547 3.003658 8 H 2.148263 1.070000 2.148263 3.003658 4.569911 9 H 3.463607 2.272510 1.070000 2.105120 4.756824 10 H 3.870547 3.490808 2.105120 1.070000 4.346180 11 H 3.490808 4.569911 4.632654 4.346180 1.070000 12 H 2.272510 2.708485 3.026256 3.473290 2.105120 13 H 2.148263 1.070000 2.148263 3.327561 4.075197 14 H 1.070000 2.148263 2.732978 2.569607 2.640315 15 H 2.691159 4.077159 4.341477 3.850475 1.070000 16 H 2.461624 2.691159 2.105120 1.070000 3.188334 6 7 8 9 10 6 C 0.000000 7 H 2.148263 0.000000 8 H 3.444314 2.468846 0.000000 9 H 3.717379 4.322095 2.790944 0.000000 10 H 3.944430 4.925447 3.959267 2.425200 0.000000 11 H 2.105120 3.959267 5.492083 5.304367 4.851105 12 H 1.070000 2.790944 3.744306 3.517542 4.191977 13 H 2.732978 2.468846 1.747303 2.483995 4.210284 14 H 2.148263 1.747303 2.468846 3.791962 3.581719 15 H 2.105120 3.096368 4.739981 5.273808 4.540374 16 H 2.878331 3.450187 3.096368 3.052261 1.853294 11 12 13 14 15 11 H 0.000000 12 H 2.425200 0.000000 13 H 4.778395 2.545589 0.000000 14 H 3.691218 3.067328 3.024610 0.000000 15 H 1.853294 3.052261 4.619116 2.432624 0.000000 16 H 3.994286 3.548061 3.641061 1.852819 3.098612 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368423 -0.914951 -0.546350 2 6 0 -1.037067 -1.104334 0.053925 3 6 0 -1.637350 0.271152 0.399325 4 6 0 -1.291514 1.362741 -0.325518 5 6 0 2.279723 0.596807 0.050892 6 6 0 1.272131 -0.202880 0.477304 7 1 0 0.785503 -1.870645 -0.786336 8 1 0 -1.664968 -1.599084 -0.657315 9 1 0 -2.327484 0.364980 1.211613 10 1 0 -1.708593 2.318435 -0.085532 11 1 0 2.907624 1.091557 0.762132 12 1 0 1.104487 -0.339523 1.525218 13 1 0 -0.968629 -1.696862 0.942253 14 1 0 0.299985 -0.322423 -1.434678 15 1 0 2.447367 0.733450 -0.997022 16 1 0 -0.601379 1.268912 -1.137805 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5517156 2.5543400 2.0354916 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 222.9427379756 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) = -231.674726573 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 5.453094 0.254289 -0.082720 -0.015729 -0.085243 0.274164 2 C 0.254289 5.442445 0.271127 -0.086036 0.002757 -0.090053 3 C -0.082720 0.271127 5.301648 0.535240 -0.000433 -0.003358 4 C -0.015729 -0.086036 0.535240 5.223181 -0.001135 -0.002239 5 C -0.085243 0.002757 -0.000433 -0.001135 5.215659 0.542070 6 C 0.274164 -0.090053 -0.003358 -0.002239 0.542070 5.272645 7 H 0.389009 -0.042064 0.003948 0.000203 -0.000817 -0.043940 8 H -0.041777 0.388713 -0.043090 -0.000574 -0.000059 0.003831 9 H 0.002002 -0.031079 0.403366 -0.040058 0.000001 -0.000062 10 H 0.000141 0.002532 -0.049118 0.394929 -0.000008 -0.000053 11 H 0.002644 -0.000079 0.000001 0.000022 0.394657 -0.050747 12 H -0.032995 -0.002233 0.000691 0.000249 -0.037769 0.398497 13 H -0.042549 0.387215 -0.046501 0.002885 0.000030 -0.001590 14 H 0.392931 -0.041205 -0.002945 -0.001751 -0.000220 -0.048043 15 H -0.001601 0.000026 -0.000001 -0.000026 0.400912 -0.055061 16 H -0.003780 -0.002763 -0.053097 0.399808 0.000613 -0.000034 7 8 9 10 11 12 1 C 0.389009 -0.041777 0.002002 0.000141 0.002644 -0.032995 2 C -0.042064 0.388713 -0.031079 0.002532 -0.000079 -0.002233 3 C 0.003948 -0.043090 0.403366 -0.049118 0.000001 0.000691 4 C 0.000203 -0.000574 -0.040058 0.394929 0.000022 0.000249 5 C -0.000817 -0.000059 0.000001 -0.000008 0.394657 -0.037769 6 C -0.043940 0.003831 -0.000062 -0.000053 -0.050747 0.398497 7 H 0.485761 -0.000740 -0.000025 -0.000001 -0.000056 0.001012 8 H -0.000740 0.485550 0.000678 -0.000061 0.000001 0.000032 9 H -0.000025 0.000678 0.444536 -0.001523 0.000000 -0.000081 10 H -0.000001 -0.000061 -0.001523 0.459858 0.000000 0.000003 11 H -0.000056 0.000001 0.000000 0.000000 0.466113 -0.001356 12 H 0.001012 0.000032 -0.000081 0.000003 -0.001356 0.443949 13 H -0.002156 -0.023752 -0.001671 -0.000043 0.000001 0.001772 14 H -0.023869 -0.001846 -0.000019 0.000017 0.000056 0.001691 15 H 0.000275 0.000001 0.000000 0.000001 -0.019206 0.001989 16 H 0.000193 0.000223 0.001880 -0.018593 0.000000 0.000025 13 14 15 16 1 C -0.042549 0.392931 -0.001601 -0.003780 2 C 0.387215 -0.041205 0.000026 -0.002763 3 C -0.046501 -0.002945 -0.000001 -0.053097 4 C 0.002885 -0.001751 -0.000026 0.399808 5 C 0.000030 -0.000220 0.400912 0.000613 6 C -0.001590 -0.048043 -0.055061 -0.000034 7 H -0.002156 -0.023869 0.000275 0.000193 8 H -0.023752 -0.001846 0.000001 0.000223 9 H -0.001671 -0.000019 0.000000 0.001880 10 H -0.000043 0.000017 0.000001 -0.018593 11 H 0.000001 0.000056 -0.019206 0.000000 12 H 0.001772 0.001691 0.001989 0.000025 13 H 0.506821 0.003254 0.000002 0.000037 14 H 0.003254 0.497397 0.001486 0.000932 15 H 0.000002 0.001486 0.469615 0.000086 16 H 0.000037 0.000932 0.000086 0.460705 Mulliken atomic charges: 1 1 C -0.461879 2 C -0.453593 3 C -0.234757 4 C -0.408968 5 C -0.431015 6 C -0.196029 7 H 0.233267 8 H 0.232872 9 H 0.222056 10 H 0.211920 11 H 0.207951 12 H 0.224526 13 H 0.216247 14 H 0.222136 15 H 0.201502 16 H 0.213766 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006476 2 C -0.004475 3 C -0.012702 4 C 0.016717 5 C -0.021562 6 C 0.028497 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= -0.7422 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -579.3892 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= -0.7184 ZZXY= 3.7617 N-N= 2.229427379756D+02 E-N=-9.840618616879D+02 KE= 2.311424262653D+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 -0.003898144 0.003801836 -0.029972327 2 6 0.009889017 0.021767443 -0.002583208 3 6 0.000524354 0.033187179 0.039300577 4 6 -0.001391562 -0.041670164 -0.033820412 5 6 0.016514648 -0.043153874 -0.029917822 6 6 -0.017119031 0.037994589 0.045011422 7 1 -0.007213735 -0.007279691 0.004826870 8 1 0.004833477 -0.010568336 0.003220595 9 1 0.000319377 -0.003155326 -0.002181358 10 1 0.000788418 0.003515965 0.003487756 11 1 -0.002368063 0.004126353 0.003273170 12 1 0.001497653 -0.004353397 -0.001774412 13 1 -0.003747344 -0.006974187 -0.007008663 14 1 -0.003638058 0.000031046 0.008450087 15 1 -0.001395116 0.004988901 0.001742145 16 1 0.006404107 0.007741664 -0.002054420 ------------------------------------------------------------------- Cartesian Forces: Max 0.045011422 RMS 0.017398678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043340439 RMS 0.011916829 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=-3.22767720D-02 EMin= 2.36824059D-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)= 0.23915350 RMS(Int)= 0.01267945 Iteration 2 RMS(Cart)= 0.02153152 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 2.91018 0.01149 0.00000 0.03320 0.03320 2.94338 R2 2.91018 -0.00960 0.00000 -0.02774 -0.02774 2.88244 R3 2.02201 0.01121 0.00000 0.02542 0.02542 2.04743 R4 2.02201 0.00528 0.00000 0.01197 0.01197 2.03398 R5 2.91018 0.00296 0.00000 0.00854 0.00854 2.91872 R6 2.02201 0.01129 0.00000 0.02560 0.02560 2.04761 R7 2.02201 0.01019 0.00000 0.02309 0.02309 2.04510 R8 2.56096 -0.04148 0.00000 -0.06656 -0.06656 2.49439 R9 2.02201 0.00250 0.00000 0.00567 0.00567 2.02768 R10 2.02201 0.00182 0.00000 0.00413 0.00413 2.02613 R11 2.02201 -0.00377 0.00000 -0.00856 -0.00856 2.01345 R12 2.56096 -0.04334 0.00000 -0.06955 -0.06955 2.49141 R13 2.02201 0.00201 0.00000 0.00455 0.00455 2.02656 R14 2.02201 0.00231 0.00000 0.00524 0.00524 2.02725 R15 2.02201 0.00225 0.00000 0.00511 0.00511 2.02711 A1 1.91063 0.01460 0.00000 0.06153 0.06078 1.97142 A2 1.91063 -0.00552 0.00000 -0.02861 -0.02799 1.88264 A3 1.91063 0.00059 0.00000 0.02451 0.02343 1.93406 A4 1.91063 -0.00459 0.00000 -0.02420 -0.02376 1.88688 A5 1.91063 -0.00427 0.00000 -0.00236 -0.00442 1.90622 A6 1.91063 -0.00083 0.00000 -0.03086 -0.03093 1.87970 A7 1.91063 0.03980 0.00000 0.15804 0.15710 2.06774 A8 1.91063 -0.00766 0.00000 -0.01143 -0.01311 1.89753 A9 1.91063 -0.01181 0.00000 -0.04347 -0.04348 1.86715 A10 1.91063 -0.01228 0.00000 -0.03412 -0.03706 1.87358 A11 1.91063 -0.01120 0.00000 -0.03668 -0.03667 1.87396 A12 1.91063 0.00315 0.00000 -0.03233 -0.03453 1.87610 A13 2.09440 0.03690 0.00000 0.13415 0.13396 2.22835 A14 2.09440 -0.02131 0.00000 -0.08074 -0.08092 2.01347 A15 2.09440 -0.01558 0.00000 -0.05341 -0.05361 2.04079 A16 2.09440 -0.00016 0.00000 -0.00075 -0.00075 2.09364 A17 2.09440 0.00971 0.00000 0.04630 0.04630 2.14069 A18 2.09440 -0.00955 0.00000 -0.04554 -0.04554 2.04885 A19 2.09440 0.00396 0.00000 0.01889 0.01888 2.11328 A20 2.09440 0.00296 0.00000 0.01412 0.01412 2.10852 A21 2.09440 -0.00692 0.00000 -0.03301 -0.03301 2.06139 A22 2.09440 0.01567 0.00000 0.05696 0.05691 2.15131 A23 2.09440 -0.01225 0.00000 -0.04955 -0.04960 2.04480 A24 2.09440 -0.00342 0.00000 -0.00741 -0.00746 2.08693 D1 1.04720 0.00098 0.00000 0.01236 0.01218 1.05938 D2 3.14159 0.00562 0.00000 0.06035 0.06132 -3.08027 D3 -1.04720 -0.00244 0.00000 -0.01287 -0.01190 -1.05909 D4 3.14159 0.00092 0.00000 0.00288 0.00206 -3.13953 D5 -1.04720 0.00556 0.00000 0.05087 0.05120 -0.99600 D6 1.04720 -0.00250 0.00000 -0.02235 -0.02202 1.02518 D7 -1.04720 -0.00310 0.00000 -0.03743 -0.03873 -1.08593 D8 1.04720 0.00154 0.00000 0.01056 0.01040 1.05760 D9 3.14159 -0.00652 0.00000 -0.06266 -0.06281 3.07878 D10 -2.61799 -0.00310 0.00000 -0.03778 -0.03784 -2.65584 D11 0.52360 -0.00220 0.00000 -0.01912 -0.01936 0.50424 D12 1.57080 -0.00247 0.00000 -0.02560 -0.02528 1.54552 D13 -1.57080 -0.00157 0.00000 -0.00694 -0.00680 -1.57759 D14 -0.52360 0.00396 0.00000 0.02847 0.02848 -0.49512 D15 2.61799 0.00486 0.00000 0.04712 0.04696 2.66495 D16 0.52360 0.00319 0.00000 0.05383 0.05362 0.57722 D17 -2.61799 0.00136 0.00000 0.01594 0.01593 -2.60206 D18 -1.57080 -0.00427 0.00000 -0.00805 -0.00746 -1.57825 D19 1.57080 -0.00611 0.00000 -0.04594 -0.04514 1.52565 D20 2.61799 0.00625 0.00000 0.07491 0.07423 2.69222 D21 -0.52360 0.00441 0.00000 0.03702 0.03654 -0.48706 D22 -3.14159 -0.00138 0.00000 -0.02606 -0.02621 3.11538 D23 0.00000 -0.00137 0.00000 -0.02590 -0.02605 -0.02605 D24 0.00000 0.00046 0.00000 0.01184 0.01199 0.01199 D25 -3.14159 0.00047 0.00000 0.01200 0.01215 -3.12944 D26 3.14159 0.00099 0.00000 0.01762 0.01774 -3.12385 D27 0.00000 0.00008 0.00000 -0.00104 -0.00117 -0.00117 D28 0.00000 0.00116 0.00000 0.02034 0.02047 0.02047 D29 -3.14159 0.00026 0.00000 0.00169 0.00156 -3.14003 Item Value Threshold Converged? Maximum Force 0.043340 0.000450 NO RMS Force 0.011917 0.000300 NO Maximum Displacement 0.875402 0.001800 NO RMS Displacement 0.247214 0.001200 NO Predicted change in Energy=-1.801800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530222 -0.439859 0.702869 2 6 0 0.659449 -1.095865 -0.058944 3 6 0 1.841532 -0.200021 -0.489859 4 6 0 2.321848 0.858195 0.136089 5 6 0 -1.860954 1.665098 0.440325 6 6 0 -1.229846 0.645917 -0.108440 7 1 0 -1.253807 -1.216190 0.921059 8 1 0 1.064862 -1.894514 0.550871 9 1 0 2.343489 -0.502294 -1.388749 10 1 0 3.169018 1.378761 -0.265025 11 1 0 -2.355160 2.400536 -0.163788 12 1 0 -1.210141 0.548382 -1.176516 13 1 0 0.251565 -1.545614 -0.954798 14 1 0 -0.202064 -0.025523 1.640493 15 1 0 -1.891947 1.782775 1.506173 16 1 0 1.901145 1.230766 1.041314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557568 0.000000 3 C 2.665584 1.544520 0.000000 4 C 3.184413 2.572928 1.319976 0.000000 5 C 2.504121 3.771553 4.248801 4.270771 0.000000 6 C 1.525322 2.570153 3.208497 3.566425 1.318397 7 H 1.083453 2.153005 3.550269 4.207678 2.983547 8 H 2.164120 1.083547 2.134863 3.054417 4.609062 9 H 3.554853 2.226365 1.073002 2.043657 5.071532 10 H 4.234214 3.530464 2.074927 1.072183 5.087251 11 H 3.485590 4.617756 4.947872 4.933877 1.072409 12 H 2.229574 2.729081 3.216257 3.780722 2.069973 13 H 2.140501 1.082220 2.134194 3.354759 4.088738 14 H 1.076336 2.185388 2.957217 3.068276 2.655281 15 H 2.727581 4.152804 4.674878 4.526372 1.072772 16 H 2.969357 2.857549 2.096472 1.065472 3.834478 6 7 8 9 10 6 C 0.000000 7 H 2.127883 0.000000 8 H 3.486282 2.444051 0.000000 9 H 3.965640 4.334213 2.708374 0.000000 10 H 4.462239 5.263263 3.975863 2.341500 0.000000 11 H 2.085205 3.933265 5.536672 5.657230 5.618791 12 H 1.072702 2.741431 3.758622 3.711771 4.549436 13 H 2.777357 2.427654 1.746488 2.377599 4.187993 14 H 2.136805 1.743971 2.507090 3.985406 4.119126 15 H 2.082738 3.121438 4.814330 5.616141 5.377149 16 H 3.386309 3.994468 3.272198 3.017345 1.826451 11 12 13 14 15 11 H 0.000000 12 H 2.401491 0.000000 13 H 4.795082 2.563311 0.000000 14 H 3.711740 3.046494 3.041709 0.000000 15 H 1.839827 3.030744 4.661459 2.478647 0.000000 16 H 4.575671 3.881304 3.796560 2.522056 3.861134 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569488 -0.858280 -0.512251 2 6 0 -0.859050 -1.128732 0.046457 3 6 0 -1.769864 0.079789 0.355390 4 6 0 -1.816720 1.237270 -0.277365 5 6 0 2.414181 0.744876 0.033297 6 6 0 1.435316 -0.039254 0.439665 7 1 0 1.052461 -1.815622 -0.667504 8 1 0 -1.390996 -1.764077 -0.651713 9 1 0 -2.464066 -0.061969 1.161195 10 1 0 -2.519081 1.987063 0.029354 11 1 0 3.011887 1.293177 0.734847 12 1 0 1.232539 -0.132479 1.488893 13 1 0 -0.738382 -1.685864 0.966372 14 1 0 0.519549 -0.358744 -1.464338 15 1 0 2.633287 0.853880 -1.011189 16 1 0 -1.177305 1.470620 -1.097077 --------------------------------------------------------------------- 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 217.5424008757 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 0.006022553 0.006337436 -0.012082796 2 6 0.004539064 0.008422721 -0.003247480 3 6 -0.008529077 0.002937673 0.008501657 4 6 -0.004313214 -0.008977003 -0.005368303 5 6 0.003694272 -0.004813804 -0.004754894 6 6 0.001649523 0.000855781 0.007693695 7 1 0.000658206 -0.003229949 0.000710005 8 1 -0.000617016 -0.003021728 0.000246691 9 1 -0.001770661 -0.004284920 -0.002620950 10 1 0.000823628 0.001971622 0.001882216 11 1 -0.001391044 0.001340124 0.002135853 12 1 0.000792779 -0.002226306 -0.001958944 13 1 0.000498862 -0.003131069 -0.001461440 14 1 0.001776108 0.000996347 0.004949825 15 1 -0.001394271 0.003280560 0.000955905 16 1 -0.002439711 0.003542517 0.004418960 ------------------------------------------------------------------- Cartesian Forces: Max 0.012082796 RMS 0.004320189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017331180 RMS 0.004191453 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=-3.91176151D-03 EMin= 2.36758444D-03 Quartic linear search produced a step of -0.19496. Iteration 1 RMS(Cart)= 0.13699590 RMS(Int)= 0.00498016 Iteration 2 RMS(Cart)= 0.00708349 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 2.94338 -0.00910 -0.00647 -0.01444 -0.02091 2.92246 R2 2.88244 -0.00482 0.00541 -0.02254 -0.01714 2.86530 R3 2.04743 0.00202 -0.00496 0.01294 0.00799 2.05542 R4 2.03398 0.00524 -0.00233 0.01528 0.01294 2.04692 R5 2.91872 -0.01711 -0.00167 -0.04488 -0.04655 2.87217 R6 2.04761 0.00214 -0.00499 0.01326 0.00827 2.05587 R7 2.04510 0.00232 -0.00450 0.01281 0.00831 2.05340 R8 2.49439 -0.00449 0.01298 -0.02994 -0.01697 2.47743 R9 2.02768 0.00257 -0.00111 0.00744 0.00633 2.03401 R10 2.02613 0.00090 -0.00080 0.00334 0.00253 2.02866 R11 2.01345 0.00596 0.00167 0.00985 0.01152 2.02497 R12 2.49141 -0.00128 0.01356 -0.02622 -0.01266 2.47875 R13 2.02656 0.00036 -0.00089 0.00231 0.00142 2.02798 R14 2.02725 0.00135 -0.00102 0.00467 0.00365 2.03089 R15 2.02711 0.00217 -0.00100 0.00637 0.00538 2.03249 A1 1.97142 -0.00223 -0.01185 0.00947 -0.00223 1.96918 A2 1.88264 -0.00099 0.00546 -0.01482 -0.00949 1.87315 A3 1.93406 0.00003 -0.00457 -0.00344 -0.00782 1.92624 A4 1.88688 0.00249 0.00463 0.01346 0.01800 1.90488 A5 1.90622 0.00118 0.00086 0.00014 0.00136 1.90758 A6 1.87970 -0.00038 0.00603 -0.00522 0.00072 1.88042 A7 2.06774 -0.01733 -0.03063 -0.01707 -0.04759 2.02015 A8 1.89753 0.00350 0.00256 -0.00602 -0.00354 1.89398 A9 1.86715 0.00679 0.00848 0.02119 0.02996 1.89711 A10 1.87358 0.00644 0.00722 0.00107 0.00827 1.88184 A11 1.87396 0.00469 0.00715 0.00911 0.01667 1.89064 A12 1.87610 -0.00338 0.00673 -0.00791 -0.00088 1.87522 A13 2.22835 -0.00766 -0.02612 0.01507 -0.01125 2.21710 A14 2.01347 -0.00093 0.01578 -0.03450 -0.01892 1.99455 A15 2.04079 0.00859 0.01045 0.02049 0.03074 2.07153 A16 2.09364 0.00295 0.00015 0.01430 0.01439 2.10804 A17 2.14069 -0.00048 -0.00903 0.01129 0.00221 2.14290 A18 2.04885 -0.00247 0.00888 -0.02559 -0.01676 2.03209 A19 2.11328 0.00151 -0.00368 0.01297 0.00929 2.12257 A20 2.10852 0.00268 -0.00275 0.01734 0.01459 2.12310 A21 2.06139 -0.00419 0.00644 -0.03031 -0.02388 2.03751 A22 2.15131 0.00427 -0.01110 0.03337 0.02228 2.17358 A23 2.04480 -0.00430 0.00967 -0.03352 -0.02385 2.02094 A24 2.08693 0.00003 0.00145 0.00024 0.00169 2.08862 D1 1.05938 0.00000 -0.00237 0.00876 0.00620 1.06558 D2 -3.08027 -0.00124 -0.01195 -0.00783 -0.01985 -3.10012 D3 -1.05909 0.00012 0.00232 -0.00901 -0.00675 -1.06585 D4 -3.13953 0.00108 -0.00040 0.02139 0.02089 -3.11865 D5 -0.99600 -0.00016 -0.00998 0.00479 -0.00516 -1.00116 D6 1.02518 0.00120 0.00429 0.00361 0.00793 1.03311 D7 -1.08593 0.00005 0.00755 0.00427 0.01185 -1.07408 D8 1.05760 -0.00119 -0.00203 -0.01233 -0.01420 1.04340 D9 3.07878 0.00017 0.01225 -0.01350 -0.00110 3.07768 D10 -2.65584 0.00043 0.00738 0.07431 0.08168 -2.57416 D11 0.50424 0.00046 0.00378 0.06869 0.07254 0.57678 D12 1.54552 0.00137 0.00493 0.07798 0.08284 1.62836 D13 -1.57759 0.00140 0.00133 0.07237 0.07371 -1.50388 D14 -0.49512 -0.00021 -0.00555 0.07663 0.07103 -0.42410 D15 2.66495 -0.00019 -0.00916 0.07101 0.06189 2.72684 D16 0.57722 -0.00213 -0.01045 -0.17041 -0.18057 0.39665 D17 -2.60206 -0.00169 -0.00311 -0.13504 -0.13832 -2.74038 D18 -1.57825 0.00032 0.00145 -0.15066 -0.14909 -1.72734 D19 1.52565 0.00077 0.00880 -0.11529 -0.10684 1.41882 D20 2.69222 -0.00125 -0.01447 -0.14652 -0.16071 2.53151 D21 -0.48706 -0.00081 -0.00712 -0.11115 -0.11846 -0.60552 D22 3.11538 -0.00016 0.00511 0.01007 0.01551 3.13089 D23 -0.02605 -0.00093 0.00508 -0.01011 -0.00469 -0.03074 D24 0.01199 -0.00043 -0.00234 -0.02476 -0.02743 -0.01544 D25 -3.12944 -0.00120 -0.00237 -0.04493 -0.04763 3.10611 D26 -3.12385 0.00049 -0.00346 0.00883 0.00531 -3.11854 D27 -0.00117 0.00042 0.00023 0.01425 0.01453 0.01337 D28 0.02047 0.00052 -0.00399 0.00954 0.00549 0.02595 D29 -3.14003 0.00045 -0.00030 0.01495 0.01471 -3.12533 Item Value Threshold Converged? Maximum Force 0.017331 0.000450 NO RMS Force 0.004191 0.000300 NO Maximum Displacement 0.604763 0.001800 NO RMS Displacement 0.136276 0.001200 NO Predicted change in Energy=-2.333006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505189 -0.481103 0.689840 2 6 0 0.658448 -1.139378 -0.087520 3 6 0 1.810002 -0.218724 -0.456819 4 6 0 2.137619 0.908821 0.126300 5 6 0 -1.711392 1.701278 0.451094 6 6 0 -1.178066 0.631839 -0.089661 7 1 0 -1.234596 -1.259671 0.901610 8 1 0 1.061000 -1.950921 0.514908 9 1 0 2.396300 -0.557095 -1.293656 10 1 0 2.982231 1.477816 -0.213296 11 1 0 -2.195114 2.451342 -0.144801 12 1 0 -1.211465 0.501784 -1.156794 13 1 0 0.264009 -1.576393 -1.000848 14 1 0 -0.153073 -0.092148 1.637479 15 1 0 -1.683063 1.870534 1.512005 16 1 0 1.581119 1.322571 0.943233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546501 0.000000 3 C 2.596879 1.519889 0.000000 4 C 3.038733 2.535505 1.310998 0.000000 5 C 2.504938 3.738391 4.112290 3.943142 0.000000 6 C 1.516254 2.551470 3.128389 3.334236 1.311698 7 H 1.087680 2.139267 3.492632 4.083539 3.032741 8 H 2.154974 1.087920 2.122679 3.080300 4.585715 9 H 3.515490 2.194071 1.076353 2.057206 5.001753 10 H 4.100624 3.502213 2.076457 1.073523 4.745677 11 H 3.485930 4.586869 4.823647 4.607108 1.073161 12 H 2.207929 2.708012 3.184079 3.609484 2.067369 13 H 2.156329 1.086615 2.128222 3.310161 4.093101 14 H 1.083186 2.175059 2.873286 2.921108 2.655607 15 H 2.755638 4.135302 4.521368 4.176444 1.074702 16 H 2.769500 2.823998 2.094785 1.071570 3.350559 6 7 8 9 10 6 C 0.000000 7 H 2.136264 0.000000 8 H 3.471249 2.428399 0.000000 9 H 3.954651 4.300722 2.645124 0.000000 10 H 4.247239 5.149610 3.997205 2.377258 0.000000 11 H 2.085190 3.973561 5.515198 5.608176 5.268524 12 H 1.075548 2.709296 3.738241 3.762436 4.407938 13 H 2.790365 2.442432 1.752992 2.381464 4.163792 14 H 2.134896 1.753370 2.487805 3.912420 3.964882 15 H 2.086796 3.220542 4.809116 5.514192 4.989575 16 H 3.026067 3.820727 3.342116 3.033370 1.823397 11 12 13 14 15 11 H 0.000000 12 H 2.406755 0.000000 13 H 4.796119 2.553461 0.000000 14 H 3.716961 3.046459 3.055767 0.000000 15 H 1.828809 3.036177 4.689011 2.491733 0.000000 16 H 4.088750 3.589196 3.730714 2.343252 3.358370 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.487836 -0.915672 -0.498702 2 6 0 -0.940960 -1.115054 0.058484 3 6 0 -1.737299 0.156068 0.303752 4 6 0 -1.549328 1.326080 -0.257013 5 6 0 2.331275 0.692622 0.039660 6 6 0 1.376533 -0.115875 0.433804 7 1 0 0.919860 -1.903354 -0.643224 8 1 0 -1.502322 -1.729709 -0.641974 9 1 0 -2.530390 0.049507 1.023604 10 1 0 -2.181787 2.159149 -0.015263 11 1 0 2.946871 1.220876 0.742271 12 1 0 1.191708 -0.248911 1.484968 13 1 0 -0.876517 -1.663738 0.994179 14 1 0 0.450948 -0.427000 -1.464688 15 1 0 2.533600 0.860471 -1.002394 16 1 0 -0.760322 1.513697 -0.957391 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7311312 2.3394066 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 220.6011256771 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 0.001790730 0.001328451 -0.002490324 2 6 0.001870635 0.003745851 0.001262424 3 6 -0.004589544 -0.005197090 -0.004787128 4 6 0.000989598 0.004769905 0.002172054 5 6 -0.001676480 0.003982979 0.001649333 6 6 0.003264407 -0.005760491 -0.001771021 7 1 0.000049272 0.001007577 0.000666365 8 1 -0.001320136 -0.001526289 -0.001902020 9 1 0.001489261 -0.001285972 0.001072960 10 1 0.000017559 0.000611161 0.000883021 11 1 -0.000178928 0.000478955 0.000723765 12 1 -0.000868434 -0.000962530 -0.000484667 13 1 0.000085606 -0.000820583 0.001161289 14 1 -0.000306872 -0.001691629 0.001318777 15 1 -0.000592421 0.000908885 0.000130608 16 1 -0.000024251 0.000410819 0.000394563 ------------------------------------------------------------------- Cartesian Forces: Max 0.005760491 RMS 0.002162080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006761391 RMS 0.001419044 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=-1.37885254D-03 EMin= 1.91472792D-03 Quartic linear search produced a step of 0.20441. Iteration 1 RMS(Cart)= 0.09991751 RMS(Int)= 0.00645714 Iteration 2 RMS(Cart)= 0.00808929 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 2.92246 -0.00155 -0.00428 -0.00316 -0.00744 2.91503 R2 2.86530 -0.00110 -0.00350 -0.00585 -0.00935 2.85595 R3 2.05542 -0.00062 0.00163 -0.00018 0.00145 2.05687 R4 2.04692 0.00045 0.00265 0.00193 0.00457 2.05150 R5 2.87217 -0.00196 -0.00951 -0.00597 -0.01549 2.85669 R6 2.05587 -0.00040 0.00169 0.00049 0.00217 2.05805 R7 2.05340 -0.00068 0.00170 -0.00051 0.00119 2.05459 R8 2.47743 0.00676 -0.00347 0.00931 0.00584 2.48327 R9 2.03401 0.00038 0.00129 0.00141 0.00271 2.03672 R10 2.02866 0.00006 0.00052 0.00042 0.00094 2.02960 R11 2.02497 0.00047 0.00236 0.00055 0.00291 2.02788 R12 2.47875 0.00641 -0.00259 0.00828 0.00570 2.48444 R13 2.02798 0.00001 0.00029 0.00034 0.00063 2.02861 R14 2.03089 0.00026 0.00075 0.00106 0.00181 2.03270 R15 2.03249 0.00062 0.00110 0.00211 0.00321 2.03570 A1 1.96918 -0.00066 -0.00046 0.00404 0.00353 1.97272 A2 1.87315 0.00118 -0.00194 0.00465 0.00271 1.87586 A3 1.92624 -0.00053 -0.00160 0.00009 -0.00162 1.92462 A4 1.90488 -0.00068 0.00368 -0.01090 -0.00719 1.89768 A5 1.90758 0.00154 0.00028 0.01721 0.01745 1.92503 A6 1.88042 -0.00090 0.00015 -0.01672 -0.01656 1.86386 A7 2.02015 -0.00220 -0.00973 0.00453 -0.00522 2.01494 A8 1.89398 0.00033 -0.00072 -0.00092 -0.00172 1.89227 A9 1.89711 0.00086 0.00612 0.00106 0.00723 1.90434 A10 1.88184 0.00138 0.00169 0.00902 0.01059 1.89243 A11 1.89064 0.00100 0.00341 0.00602 0.00949 1.90013 A12 1.87522 -0.00138 -0.00018 -0.02201 -0.02222 1.85300 A13 2.21710 -0.00229 -0.00230 -0.00173 -0.00460 2.21249 A14 1.99455 0.00107 -0.00387 0.00014 -0.00431 1.99024 A15 2.07153 0.00122 0.00628 0.00186 0.00756 2.07909 A16 2.10804 0.00119 0.00294 0.00782 0.01074 2.11877 A17 2.14290 -0.00027 0.00045 0.00129 0.00172 2.14462 A18 2.03209 -0.00092 -0.00343 -0.00891 -0.01236 2.01973 A19 2.12257 0.00048 0.00190 0.00436 0.00626 2.12883 A20 2.12310 0.00083 0.00298 0.00632 0.00930 2.13240 A21 2.03751 -0.00132 -0.00488 -0.01067 -0.01555 2.02196 A22 2.17358 0.00071 0.00455 0.00699 0.01145 2.18503 A23 2.02094 -0.00074 -0.00488 -0.00735 -0.01232 2.00862 A24 2.08862 0.00003 0.00034 0.00014 0.00039 2.08901 D1 1.06558 0.00061 0.00127 0.04556 0.04678 1.11236 D2 -3.10012 0.00116 -0.00406 0.05972 0.05568 -3.04444 D3 -1.06585 0.00017 -0.00138 0.03365 0.03229 -1.03355 D4 -3.11865 0.00016 0.00427 0.03758 0.04179 -3.07685 D5 -1.00116 0.00071 -0.00105 0.05173 0.05070 -0.95046 D6 1.03311 -0.00028 0.00162 0.02567 0.02731 1.06042 D7 -1.07408 -0.00052 0.00242 0.02032 0.02270 -1.05138 D8 1.04340 0.00003 -0.00290 0.03447 0.03161 1.07501 D9 3.07768 -0.00096 -0.00023 0.00841 0.00822 3.08590 D10 -2.57416 0.00044 0.01670 0.06811 0.08479 -2.48937 D11 0.57678 0.00077 0.01483 0.09569 0.11045 0.68723 D12 1.62836 -0.00016 0.01693 0.06708 0.08403 1.71239 D13 -1.50388 0.00017 0.01507 0.09466 0.10969 -1.39419 D14 -0.42410 0.00043 0.01452 0.08363 0.09823 -0.32586 D15 2.72684 0.00076 0.01265 0.11121 0.12389 2.85073 D16 0.39665 -0.00044 -0.03691 -0.12042 -0.15737 0.23928 D17 -2.74038 -0.00126 -0.02827 -0.19068 -0.21891 -2.95929 D18 -1.72734 -0.00044 -0.03047 -0.12918 -0.15969 -1.88703 D19 1.41882 -0.00126 -0.02184 -0.19943 -0.22122 1.19759 D20 2.53151 -0.00006 -0.03285 -0.11119 -0.14409 2.38742 D21 -0.60552 -0.00088 -0.02421 -0.18145 -0.20563 -0.81115 D22 3.13089 -0.00066 0.00317 -0.04567 -0.04255 3.08834 D23 -0.03074 -0.00039 -0.00096 -0.03340 -0.03441 -0.06515 D24 -0.01544 0.00019 -0.00561 0.02733 0.02176 0.00632 D25 3.10611 0.00046 -0.00974 0.03960 0.02991 3.13601 D26 -3.11854 0.00017 0.00109 0.01379 0.01491 -3.10363 D27 0.01337 -0.00018 0.00297 -0.01483 -0.01190 0.00147 D28 0.02595 0.00010 0.00112 0.01094 0.01210 0.03806 D29 -3.12533 -0.00025 0.00301 -0.01767 -0.01471 -3.14003 Item Value Threshold Converged? Maximum Force 0.006761 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.347330 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 -0.495326 -0.500445 0.678234 2 6 0 0.658069 -1.142105 -0.120176 3 6 0 1.819129 -0.226271 -0.433876 4 6 0 2.060657 0.949232 0.101554 5 6 0 -1.641970 1.723016 0.467989 6 6 0 -1.185181 0.615066 -0.072618 7 1 0 -1.222621 -1.282646 0.887823 8 1 0 1.034473 -1.994402 0.443725 9 1 0 2.525013 -0.637463 -1.136919 10 1 0 2.941832 1.508818 -0.151252 11 1 0 -2.155321 2.467885 -0.109965 12 1 0 -1.323170 0.439191 -1.126415 13 1 0 0.265979 -1.544301 -1.051092 14 1 0 -0.134968 -0.142066 1.637528 15 1 0 -1.525146 1.940029 1.515033 16 1 0 1.397320 1.417011 0.803500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542565 0.000000 3 C 2.582375 1.511694 0.000000 4 C 2.994524 2.527866 1.314089 0.000000 5 C 2.510533 3.720892 4.073363 3.800324 0.000000 6 C 1.511305 2.547054 3.140737 3.267640 1.314711 7 H 1.088450 2.138413 3.480669 4.047149 3.063678 8 H 2.151090 1.089071 2.124184 3.136100 4.580736 9 H 3.526472 2.184928 1.077785 2.065682 5.050875 10 H 4.066847 3.499133 2.085874 1.074019 4.630398 11 H 3.491107 4.576822 4.812447 4.486147 1.073494 12 H 2.196587 2.727328 3.285801 3.635702 2.071706 13 H 2.158654 1.087245 2.128482 3.281337 4.077161 14 H 1.085606 2.172213 2.848912 2.893254 2.667848 15 H 2.777890 4.115809 4.435682 3.979646 1.075660 16 H 2.697117 2.819352 2.099857 1.073109 3.073026 6 7 8 9 10 6 C 0.000000 7 H 2.127243 0.000000 8 H 3.464506 2.407964 0.000000 9 H 4.057968 4.308202 2.561529 0.000000 10 H 4.223413 5.120021 4.032935 2.398291 0.000000 11 H 2.091771 3.991491 5.513018 5.709934 5.186761 12 H 1.077246 2.651790 3.734460 3.995974 4.503919 13 H 2.779594 2.458411 1.740015 2.435766 4.158297 14 H 2.144947 1.745271 2.494776 3.875368 3.923245 15 H 2.095648 3.297052 4.814468 5.484533 4.787102 16 H 2.842536 3.762891 3.449469 3.042660 1.818103 11 12 13 14 15 11 H 0.000000 12 H 2.416867 0.000000 13 H 4.779755 2.542697 0.000000 14 H 3.734623 3.064158 3.058709 0.000000 15 H 1.821090 3.044758 4.683341 2.506536 0.000000 16 H 3.815758 3.475884 3.672712 2.339707 3.052971 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.451560 -0.936871 -0.499125 2 6 0 -0.973187 -1.098002 0.069767 3 6 0 -1.742590 0.187999 0.268362 4 6 0 -1.435006 1.371085 -0.213848 5 6 0 2.294001 0.682275 0.036179 6 6 0 1.373497 -0.172958 0.423107 7 1 0 0.857771 -1.935194 -0.651003 8 1 0 -1.541698 -1.739005 -0.602533 9 1 0 -2.656998 0.070665 0.826674 10 1 0 -2.072002 2.221665 -0.058073 11 1 0 2.945021 1.171759 0.735441 12 1 0 1.259014 -0.396016 1.470770 13 1 0 -0.919968 -1.626042 1.018684 14 1 0 0.415630 -0.461206 -1.474314 15 1 0 2.442051 0.935288 -0.998765 16 1 0 -0.538465 1.556920 -0.773528 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6713002 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 221.3678871032 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 0.000161694 -0.000665043 0.002128498 2 6 -0.001658844 0.000641551 0.000436741 3 6 0.003076043 -0.004337201 0.000706646 4 6 0.000095028 0.003866081 0.001630412 5 6 -0.000726985 0.002371739 0.001402101 6 6 -0.000943670 -0.002410415 -0.001653378 7 1 -0.000024099 0.000671788 -0.000466325 8 1 0.000405937 0.000641842 -0.001050695 9 1 -0.000095894 0.001029618 0.000134447 10 1 -0.000268373 -0.000445289 -0.000897133 11 1 0.000307588 -0.000359683 -0.000494714 12 1 -0.000276136 0.000416787 0.000321235 13 1 -0.000559750 0.000626074 0.000082973 14 1 -0.000247966 -0.000246810 -0.000914842 15 1 0.000252682 -0.000739852 -0.000229186 16 1 0.000502747 -0.001061187 -0.001136781 ------------------------------------------------------------------- Cartesian Forces: Max 0.004337201 RMS 0.001312077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003790824 RMS 0.000866638 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=-7.11090182D-04 EMin= 1.64185807D-03 Quartic linear search produced a step of 0.11112. Iteration 1 RMS(Cart)= 0.07088605 RMS(Int)= 0.00281950 Iteration 2 RMS(Cart)= 0.00575167 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 2.91503 0.00077 -0.00083 0.00026 -0.00057 2.91446 R2 2.85595 0.00043 -0.00104 -0.00196 -0.00300 2.85296 R3 2.05687 -0.00056 0.00016 0.00001 0.00017 2.05705 R4 2.05150 -0.00097 0.00051 -0.00050 0.00001 2.05151 R5 2.85669 0.00188 -0.00172 -0.00001 -0.00173 2.85496 R6 2.05805 -0.00091 0.00024 -0.00084 -0.00060 2.05745 R7 2.05459 -0.00010 0.00013 0.00123 0.00136 2.05595 R8 2.48327 0.00201 0.00065 0.00131 0.00196 2.48523 R9 2.03672 -0.00054 0.00030 -0.00038 -0.00008 2.03664 R10 2.02960 -0.00024 0.00010 -0.00020 -0.00009 2.02951 R11 2.02788 -0.00152 0.00032 -0.00272 -0.00240 2.02548 R12 2.48444 0.00141 0.00063 0.00060 0.00123 2.48568 R13 2.02861 -0.00013 0.00007 -0.00004 0.00003 2.02864 R14 2.03270 -0.00034 0.00020 -0.00024 -0.00004 2.03266 R15 2.03570 -0.00035 0.00036 0.00009 0.00045 2.03615 A1 1.97272 0.00088 0.00039 0.00556 0.00591 1.97862 A2 1.87586 0.00012 0.00030 -0.00251 -0.00220 1.87366 A3 1.92462 -0.00040 -0.00018 0.00111 0.00085 1.92547 A4 1.89768 -0.00100 -0.00080 -0.01068 -0.01146 1.88622 A5 1.92503 0.00011 0.00194 0.00692 0.00882 1.93385 A6 1.86386 0.00024 -0.00184 -0.00130 -0.00311 1.86074 A7 2.01494 0.00379 -0.00058 0.01636 0.01574 2.03068 A8 1.89227 -0.00032 -0.00019 -0.00011 -0.00026 1.89200 A9 1.90434 -0.00160 0.00080 -0.00368 -0.00296 1.90138 A10 1.89243 -0.00200 0.00118 -0.01149 -0.01031 1.88212 A11 1.90013 -0.00066 0.00106 0.00259 0.00359 1.90372 A12 1.85300 0.00058 -0.00247 -0.00547 -0.00795 1.84505 A13 2.21249 0.00095 -0.00051 0.00609 0.00518 2.21767 A14 1.99024 0.00036 -0.00048 -0.00046 -0.00134 1.98890 A15 2.07909 -0.00127 0.00084 -0.00294 -0.00250 2.07659 A16 2.11877 -0.00069 0.00119 -0.00174 -0.00063 2.11815 A17 2.14462 -0.00026 0.00019 -0.00018 -0.00008 2.14454 A18 2.01973 0.00094 -0.00137 0.00167 0.00021 2.01995 A19 2.12883 -0.00037 0.00070 -0.00020 0.00049 2.12932 A20 2.13240 -0.00056 0.00103 -0.00061 0.00042 2.13282 A21 2.02196 0.00093 -0.00173 0.00082 -0.00091 2.02105 A22 2.18503 -0.00071 0.00127 0.00171 0.00297 2.18800 A23 2.00862 0.00083 -0.00137 -0.00035 -0.00173 2.00689 A24 2.08901 -0.00012 0.00004 -0.00113 -0.00110 2.08791 D1 1.11236 0.00090 0.00520 0.09471 0.09990 1.21226 D2 -3.04444 0.00064 0.00619 0.09089 0.09709 -2.94735 D3 -1.03355 0.00030 0.00359 0.08240 0.08599 -0.94756 D4 -3.07685 0.00027 0.00464 0.08310 0.08773 -2.98912 D5 -0.95046 0.00002 0.00563 0.07929 0.08492 -0.86554 D6 1.06042 -0.00033 0.00303 0.07079 0.07382 1.13424 D7 -1.05138 0.00041 0.00252 0.08072 0.08324 -0.96814 D8 1.07501 0.00016 0.00351 0.07691 0.08043 1.15544 D9 3.08590 -0.00018 0.00091 0.06842 0.06933 -3.12796 D10 -2.48937 0.00013 0.00942 0.05171 0.06110 -2.42827 D11 0.68723 -0.00001 0.01227 0.04376 0.05600 0.74322 D12 1.71239 0.00010 0.00934 0.05860 0.06794 1.78033 D13 -1.39419 -0.00003 0.01219 0.05066 0.06283 -1.33136 D14 -0.32586 0.00033 0.01092 0.06251 0.07347 -0.25240 D15 2.85073 0.00020 0.01377 0.05456 0.06836 2.91910 D16 0.23928 -0.00049 -0.01749 -0.14795 -0.16550 0.07378 D17 -2.95929 0.00028 -0.02433 -0.09188 -0.11624 -3.07553 D18 -1.88703 -0.00114 -0.01775 -0.15025 -0.16799 -2.05502 D19 1.19759 -0.00037 -0.02458 -0.09418 -0.11872 1.07887 D20 2.38742 -0.00040 -0.01601 -0.13902 -0.15503 2.23239 D21 -0.81115 0.00036 -0.02285 -0.08296 -0.10576 -0.91691 D22 3.08834 0.00095 -0.00473 0.04694 0.04219 3.13053 D23 -0.06515 0.00030 -0.00382 0.02078 0.01693 -0.04821 D24 0.00632 0.00011 0.00242 -0.01177 -0.00933 -0.00301 D25 3.13601 -0.00055 0.00332 -0.03793 -0.03458 3.10143 D26 -3.10363 -0.00025 0.00166 -0.00867 -0.00701 -3.11063 D27 0.00147 -0.00009 -0.00132 -0.00037 -0.00169 -0.00022 D28 0.03806 -0.00014 0.00134 -0.00461 -0.00326 0.03480 D29 -3.14003 0.00002 -0.00163 0.00370 0.00206 -3.13798 Item Value Threshold Converged? Maximum Force 0.003791 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.234815 0.001800 NO RMS Displacement 0.070712 0.001200 NO Predicted change in Energy=-4.491207D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493767 -0.502213 0.675794 2 6 0 0.655040 -1.124545 -0.143674 3 6 0 1.860544 -0.245929 -0.382929 4 6 0 2.068859 0.961362 0.095207 5 6 0 -1.638472 1.724450 0.476611 6 6 0 -1.226234 0.595396 -0.057689 7 1 0 -1.205490 -1.296824 0.892511 8 1 0 0.994087 -2.023928 0.367741 9 1 0 2.611165 -0.694856 -1.012660 10 1 0 2.969192 1.502956 -0.127246 11 1 0 -2.180341 2.457600 -0.090212 12 1 0 -1.433521 0.389966 -1.094896 13 1 0 0.263881 -1.460136 -1.101818 14 1 0 -0.124633 -0.146646 1.632804 15 1 0 -1.451606 1.973205 1.506269 16 1 0 1.350063 1.480694 0.697260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542266 0.000000 3 C 2.594101 1.510777 0.000000 4 C 3.007688 2.531196 1.315128 0.000000 5 C 2.511584 3.709680 4.106619 3.804218 0.000000 6 C 1.509719 2.550448 3.215869 3.318877 1.315363 7 H 1.088542 2.136570 3.483058 4.056656 3.080349 8 H 2.150401 1.088755 2.115546 3.184551 4.581764 9 H 3.539575 2.183161 1.077742 2.065072 5.111789 10 H 4.081380 3.501332 2.086402 1.073969 4.652340 11 H 3.491674 4.568808 4.870678 4.508749 1.073508 12 H 2.194189 2.749665 3.429596 3.742928 2.071832 13 H 2.156746 1.087964 2.130829 3.248764 4.031374 14 H 1.085612 2.172567 2.830894 2.898843 2.670111 15 H 2.781158 4.093450 4.411799 3.925379 1.075636 16 H 2.707783 2.824446 2.099673 1.071840 3.006567 6 7 8 9 10 6 C 0.000000 7 H 2.117501 0.000000 8 H 3.460011 2.375332 0.000000 9 H 4.159610 4.308004 2.507365 0.000000 10 H 4.293029 5.129000 4.072464 2.396355 0.000000 11 H 2.092649 4.001472 5.510972 5.809253 5.237405 12 H 1.077483 2.616686 3.722831 4.188447 4.643165 13 H 2.745153 2.482553 1.735126 2.470495 4.128972 14 H 2.149864 1.743328 2.525095 3.844945 3.923100 15 H 2.096453 3.336220 4.822317 5.474456 4.736345 16 H 2.826836 3.779362 3.538033 3.040925 1.817109 11 12 13 14 15 11 H 0.000000 12 H 2.417073 0.000000 13 H 4.727179 2.510797 0.000000 14 H 3.738558 3.072700 3.058488 0.000000 15 H 1.820562 3.045166 4.640350 2.504125 0.000000 16 H 3.746760 3.485664 3.614548 2.387091 2.957433 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456234 -0.925082 -0.509361 2 6 0 -0.955941 -1.093425 0.087301 3 6 0 -1.779149 0.165601 0.227408 4 6 0 -1.452794 1.374751 -0.173853 5 6 0 2.286829 0.707407 0.030968 6 6 0 1.410930 -0.198849 0.407370 7 1 0 0.853657 -1.922377 -0.689311 8 1 0 -1.513113 -1.788227 -0.538955 9 1 0 -2.732421 0.014054 0.706817 10 1 0 -2.116461 2.207703 -0.035489 11 1 0 2.960436 1.170950 0.726525 12 1 0 1.359634 -0.492351 1.442838 13 1 0 -0.873439 -1.574340 1.059711 14 1 0 0.401041 -0.433896 -1.475924 15 1 0 2.371456 1.033273 -0.990621 16 1 0 -0.507448 1.602788 -0.624588 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6970457 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 220.9612927349 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 -0.000431321 -0.001298222 0.002631238 2 6 -0.000496223 -0.002233143 0.001219493 3 6 0.000362234 0.000009671 -0.001870381 4 6 -0.000515683 0.002771914 -0.000179822 5 6 -0.000279985 0.002064590 0.001167278 6 6 0.000300540 -0.000254877 -0.001583508 7 1 0.000256946 0.000062082 -0.000487325 8 1 -0.000072358 0.000491826 -0.000096620 9 1 0.000283608 0.000127024 0.001011513 10 1 0.000322277 -0.000945540 -0.000131135 11 1 0.000045356 -0.000561500 -0.000528402 12 1 -0.000270046 0.000348333 0.000393903 13 1 0.000184623 0.001035195 -0.000299055 14 1 -0.000077378 0.000541394 -0.001317647 15 1 0.000178970 -0.000921253 -0.000180060 16 1 0.000208440 -0.001237492 0.000250531 ------------------------------------------------------------------- Cartesian Forces: Max 0.002771914 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=-4.07068350D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01382 -0.01382 Iteration 1 RMS(Cart)= 0.02874426 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 2.91446 0.00025 -0.00001 0.00083 0.00082 2.91528 R2 2.85296 0.00086 -0.00004 0.00219 0.00215 2.85511 R3 2.05705 -0.00031 0.00000 -0.00030 -0.00030 2.05675 R4 2.05151 -0.00101 0.00000 -0.00247 -0.00247 2.04904 R5 2.85496 0.00109 -0.00002 0.00284 0.00281 2.85777 R6 2.05745 -0.00047 -0.00001 -0.00100 -0.00101 2.05644 R7 2.05595 -0.00012 0.00002 0.00053 0.00055 2.05650 R8 2.48523 0.00052 0.00003 -0.00069 -0.00066 2.48457 R9 2.03664 -0.00045 0.00000 -0.00116 -0.00116 2.03548 R10 2.02951 -0.00018 0.00000 -0.00045 -0.00045 2.02906 R11 2.02548 -0.00060 -0.00003 -0.00201 -0.00204 2.02345 R12 2.48568 0.00070 0.00002 -0.00029 -0.00028 2.48540 R13 2.02864 -0.00013 0.00000 -0.00029 -0.00029 2.02834 R14 2.03266 -0.00035 0.00000 -0.00094 -0.00094 2.03172 R15 2.03615 -0.00039 0.00001 -0.00100 -0.00099 2.03515 A1 1.97862 -0.00010 0.00008 -0.00029 -0.00021 1.97841 A2 1.87366 -0.00011 -0.00003 -0.00071 -0.00074 1.87292 A3 1.92547 0.00008 0.00001 -0.00123 -0.00124 1.92423 A4 1.88622 0.00023 -0.00016 0.00205 0.00190 1.88812 A5 1.93385 -0.00044 0.00012 -0.00657 -0.00646 1.92740 A6 1.86074 0.00039 -0.00004 0.00759 0.00756 1.86830 A7 2.03068 0.00010 0.00022 0.00325 0.00346 2.03414 A8 1.89200 -0.00007 0.00000 0.00275 0.00274 1.89475 A9 1.90138 0.00010 -0.00004 -0.00241 -0.00245 1.89893 A10 1.88212 0.00011 -0.00014 -0.00017 -0.00032 1.88179 A11 1.90372 -0.00057 0.00005 -0.00818 -0.00814 1.89558 A12 1.84505 0.00035 -0.00011 0.00520 0.00510 1.85015 A13 2.21767 -0.00005 0.00007 0.00245 0.00251 2.22018 A14 1.98890 0.00038 -0.00002 0.00031 0.00027 1.98918 A15 2.07659 -0.00034 -0.00003 -0.00283 -0.00288 2.07371 A16 2.11815 -0.00066 -0.00001 -0.00456 -0.00467 2.11347 A17 2.14454 -0.00048 0.00000 -0.00221 -0.00232 2.14222 A18 2.01995 0.00117 0.00000 0.00762 0.00751 2.02746 A19 2.12932 -0.00044 0.00001 -0.00261 -0.00261 2.12671 A20 2.13282 -0.00066 0.00001 -0.00414 -0.00415 2.12867 A21 2.02105 0.00110 -0.00001 0.00678 0.00676 2.02780 A22 2.18800 -0.00079 0.00004 -0.00237 -0.00233 2.18567 A23 2.00689 0.00080 -0.00002 0.00340 0.00338 2.01027 A24 2.08791 -0.00001 -0.00002 -0.00107 -0.00109 2.08682 D1 1.21226 -0.00051 0.00138 0.00719 0.00857 1.22083 D2 -2.94735 -0.00033 0.00134 0.01140 0.01274 -2.93460 D3 -0.94756 0.00009 0.00119 0.01773 0.01892 -0.92864 D4 -2.98912 -0.00035 0.00121 0.00910 0.01031 -2.97881 D5 -0.86554 -0.00018 0.00117 0.01330 0.01448 -0.85106 D6 1.13424 0.00025 0.00102 0.01964 0.02066 1.15491 D7 -0.96814 0.00009 0.00115 0.01708 0.01823 -0.94991 D8 1.15544 0.00026 0.00111 0.02129 0.02240 1.17784 D9 -3.12796 0.00069 0.00096 0.02762 0.02858 -3.09938 D10 -2.42827 0.00009 0.00084 0.02038 0.02122 -2.40705 D11 0.74322 0.00015 0.00077 0.02204 0.02281 0.76603 D12 1.78033 0.00013 0.00094 0.02006 0.02099 1.80132 D13 -1.33136 0.00020 0.00087 0.02172 0.02258 -1.30878 D14 -0.25240 -0.00022 0.00102 0.01334 0.01437 -0.23803 D15 2.91910 -0.00016 0.00095 0.01500 0.01596 2.93506 D16 0.07378 0.00014 -0.00229 -0.05571 -0.05800 0.01578 D17 -3.07553 -0.00021 -0.00161 -0.06590 -0.06751 3.14015 D18 -2.05502 0.00007 -0.00232 -0.06143 -0.06375 -2.11876 D19 1.07887 -0.00028 -0.00164 -0.07161 -0.07325 1.00562 D20 2.23239 -0.00011 -0.00214 -0.06328 -0.06542 2.16697 D21 -0.91691 -0.00046 -0.00146 -0.07346 -0.07492 -0.99184 D22 3.13053 -0.00052 0.00058 -0.01355 -0.01296 3.11757 D23 -0.04821 0.00046 0.00023 0.01524 0.01548 -0.03273 D24 -0.00301 -0.00015 -0.00013 -0.00292 -0.00306 -0.00606 D25 3.10143 0.00083 -0.00048 0.02586 0.02538 3.12682 D26 -3.11063 0.00008 -0.00010 0.00290 0.00281 -3.10783 D27 -0.00022 0.00003 -0.00002 0.00124 0.00122 0.00100 D28 0.03480 -0.00015 -0.00005 -0.00437 -0.00442 0.03038 D29 -3.13798 -0.00020 0.00003 -0.00603 -0.00601 3.13920 Item Value Threshold Converged? Maximum Force 0.001173 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.125924 0.001800 NO RMS Displacement 0.028696 0.001200 NO Predicted change in Energy=-9.014139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498416 -0.509653 0.674975 2 6 0 0.653997 -1.123871 -0.146369 3 6 0 1.866559 -0.248151 -0.369430 4 6 0 2.055925 0.975321 0.073175 5 6 0 -1.626390 1.725692 0.485403 6 6 0 -1.231653 0.592576 -0.053134 7 1 0 -1.207606 -1.308038 0.885240 8 1 0 0.986796 -2.033293 0.350037 9 1 0 2.645629 -0.718043 -0.946024 10 1 0 2.969874 1.502150 -0.126949 11 1 0 -2.171533 2.460170 -0.076242 12 1 0 -1.456787 0.388386 -1.086313 13 1 0 0.267398 -1.434959 -1.114904 14 1 0 -0.129709 -0.152347 1.630017 15 1 0 -1.424565 1.968139 1.513220 16 1 0 1.319247 1.506471 0.640374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542701 0.000000 3 C 2.598513 1.512265 0.000000 4 C 3.015289 2.533813 1.314779 0.000000 5 C 2.510982 3.703959 4.102132 3.780533 0.000000 6 C 1.510857 2.551580 3.225799 3.312192 1.315216 7 H 1.088384 2.136282 3.485404 4.064949 3.088489 8 H 2.152421 1.088220 2.116211 3.204910 4.580069 9 H 3.543456 2.184202 1.077130 2.062522 5.125521 10 H 4.088945 3.501378 2.083184 1.073732 4.642261 11 H 3.490487 4.564416 4.871052 4.483135 1.073352 12 H 2.197062 2.761489 3.458862 3.745404 2.070614 13 H 2.155534 1.088253 2.126395 3.227973 4.017105 14 H 1.084306 2.171083 2.827022 2.910737 2.660306 15 H 2.774863 4.078625 4.391789 3.895283 1.075138 16 H 2.714748 2.824929 2.097130 1.070761 2.957846 6 7 8 9 10 6 C 0.000000 7 H 2.119777 0.000000 8 H 3.461105 2.372306 0.000000 9 H 4.189068 4.306859 2.482213 0.000000 10 H 4.299488 5.135467 4.081602 2.388572 0.000000 11 H 2.090889 4.006619 5.508899 5.836318 5.230147 12 H 1.076957 2.612846 3.728099 4.251315 4.664351 13 H 2.735947 2.488438 1.738272 2.489672 4.111695 14 H 2.145271 1.747048 2.534342 3.828642 3.928321 15 H 2.093527 3.342868 4.814469 5.461678 4.713639 16 H 2.797007 3.790304 3.567177 3.037172 1.820267 11 12 13 14 15 11 H 0.000000 12 H 2.413172 0.000000 13 H 4.711607 2.509625 0.000000 14 H 3.729023 3.071153 3.055713 0.000000 15 H 1.823855 3.042077 4.620698 2.487319 0.000000 16 H 3.688987 3.455131 3.583211 2.414653 2.916077 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457660 -0.936255 -0.503352 2 6 0 -0.956248 -1.092791 0.093546 3 6 0 -1.784411 0.167261 0.209138 4 6 0 -1.439642 1.381722 -0.158099 5 6 0 2.276932 0.712941 0.021468 6 6 0 1.414099 -0.201814 0.406872 7 1 0 0.850503 -1.937115 -0.672267 8 1 0 -1.512783 -1.802351 -0.515565 9 1 0 -2.763672 0.010304 0.629400 10 1 0 -2.117677 2.207232 -0.049918 11 1 0 2.953699 1.179719 0.711532 12 1 0 1.378385 -0.495930 1.442275 13 1 0 -0.872471 -1.544984 1.079851 14 1 0 0.404967 -0.448130 -1.470139 15 1 0 2.347109 1.033746 -1.002290 16 1 0 -0.478407 1.611126 -0.570327 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6817281 2.4081705 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 220.9973525984 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 0.000075694 -0.000213988 0.000988546 2 6 -0.000093273 -0.001033849 -0.000477246 3 6 0.000099278 -0.000774944 -0.000330283 4 6 0.000555638 0.001306588 0.001325489 5 6 -0.000699284 0.001265155 0.000944717 6 6 0.000151968 -0.001018301 -0.001259881 7 1 0.000185459 0.000362167 -0.000126822 8 1 -0.000235513 0.000398205 -0.000095756 9 1 -0.000056610 -0.000083126 -0.000101553 10 1 -0.000090932 -0.000024905 -0.000399277 11 1 0.000162838 -0.000088271 -0.000121676 12 1 -0.000024521 0.000041291 -0.000001068 13 1 0.000038337 0.000013673 0.000065058 14 1 0.000094114 0.000066255 -0.000178486 15 1 0.000071097 -0.000125969 -0.000009726 16 1 -0.000234291 -0.000089981 -0.000222036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001325489 RMS 0.000526092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001379182 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=-1.12874210D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86750 0.13234 0.00016 Iteration 1 RMS(Cart)= 0.01502905 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 2.91528 0.00023 -0.00011 0.00076 0.00065 2.91594 R2 2.85511 0.00043 -0.00028 0.00234 0.00205 2.85716 R3 2.05675 -0.00041 0.00004 -0.00125 -0.00121 2.05553 R4 2.04904 -0.00010 0.00033 -0.00111 -0.00078 2.04826 R5 2.85777 0.00037 -0.00037 0.00207 0.00170 2.85946 R6 2.05644 -0.00045 0.00013 -0.00152 -0.00138 2.05506 R7 2.05650 -0.00008 -0.00007 -0.00026 -0.00034 2.05616 R8 2.48457 0.00138 0.00009 0.00250 0.00258 2.48715 R9 2.03548 0.00005 0.00015 -0.00028 -0.00013 2.03535 R10 2.02906 -0.00002 0.00006 -0.00020 -0.00014 2.02892 R11 2.02345 0.00000 0.00027 -0.00045 -0.00018 2.02327 R12 2.48540 0.00138 0.00004 0.00267 0.00271 2.48811 R13 2.02834 -0.00008 0.00004 -0.00031 -0.00027 2.02807 R14 2.03172 -0.00002 0.00012 -0.00039 -0.00026 2.03146 R15 2.03515 0.00000 0.00013 -0.00037 -0.00024 2.03491 A1 1.97841 0.00005 0.00003 -0.00060 -0.00057 1.97784 A2 1.87292 0.00003 0.00010 -0.00028 -0.00018 1.87274 A3 1.92423 -0.00005 0.00016 -0.00011 0.00006 1.92429 A4 1.88812 -0.00013 -0.00025 -0.00036 -0.00061 1.88751 A5 1.92740 0.00004 0.00085 -0.00150 -0.00064 1.92676 A6 1.86830 0.00007 -0.00100 0.00312 0.00212 1.87042 A7 2.03414 -0.00051 -0.00046 -0.00270 -0.00316 2.03098 A8 1.89475 0.00003 -0.00036 0.00034 -0.00002 1.89472 A9 1.89893 0.00015 0.00033 0.00061 0.00093 1.89986 A10 1.88179 0.00018 0.00004 0.00123 0.00128 1.88307 A11 1.89558 0.00021 0.00108 -0.00104 0.00004 1.89562 A12 1.85015 -0.00004 -0.00067 0.00201 0.00133 1.85148 A13 2.22018 -0.00010 -0.00033 -0.00066 -0.00099 2.21919 A14 1.98918 -0.00006 -0.00004 0.00022 0.00019 1.98936 A15 2.07371 0.00016 0.00038 0.00036 0.00074 2.07445 A16 2.11347 -0.00010 0.00062 -0.00203 -0.00141 2.11206 A17 2.14222 -0.00018 0.00031 -0.00197 -0.00166 2.14056 A18 2.02746 0.00028 -0.00100 0.00396 0.00297 2.03042 A19 2.12671 -0.00011 0.00035 -0.00153 -0.00119 2.12552 A20 2.12867 -0.00009 0.00055 -0.00184 -0.00129 2.12738 A21 2.02780 0.00020 -0.00090 0.00337 0.00248 2.03028 A22 2.18567 -0.00041 0.00031 -0.00282 -0.00252 2.18316 A23 2.01027 0.00025 -0.00045 0.00244 0.00199 2.01226 A24 2.08682 0.00015 0.00014 0.00028 0.00043 2.08725 D1 1.22083 0.00014 -0.00115 0.01575 0.01460 1.23543 D2 -2.93460 0.00005 -0.00170 0.01575 0.01405 -2.92056 D3 -0.92864 0.00011 -0.00252 0.01862 0.01610 -0.91253 D4 -2.97881 0.00002 -0.00138 0.01475 0.01337 -2.96544 D5 -0.85106 -0.00007 -0.00193 0.01475 0.01282 -0.83824 D6 1.15491 -0.00001 -0.00275 0.01762 0.01488 1.16978 D7 -0.94991 0.00010 -0.00243 0.01825 0.01582 -0.93409 D8 1.17784 0.00001 -0.00298 0.01825 0.01527 1.19311 D9 -3.09938 0.00007 -0.00380 0.02112 0.01733 -3.08205 D10 -2.40705 -0.00007 -0.00282 -0.01622 -0.01904 -2.42610 D11 0.76603 -0.00005 -0.00303 -0.01256 -0.01559 0.75044 D12 1.80132 -0.00005 -0.00279 -0.01526 -0.01805 1.78327 D13 -1.30878 -0.00002 -0.00300 -0.01160 -0.01460 -1.32338 D14 -0.23803 -0.00008 -0.00192 -0.01797 -0.01989 -0.25792 D15 2.93506 -0.00005 -0.00213 -0.01431 -0.01644 2.91862 D16 0.01578 -0.00004 0.00771 0.00569 0.01340 0.02917 D17 3.14015 0.00001 0.00896 0.00060 0.00956 -3.13347 D18 -2.11876 0.00012 0.00847 0.00614 0.01461 -2.10415 D19 1.00562 0.00017 0.00973 0.00105 0.01077 1.01639 D20 2.16697 -0.00004 0.00869 0.00368 0.01237 2.17935 D21 -0.99184 0.00002 0.00994 -0.00141 0.00853 -0.98330 D22 3.11757 0.00034 0.00171 0.00374 0.00545 3.12303 D23 -0.03273 -0.00018 -0.00205 -0.00258 -0.00463 -0.03737 D24 -0.00606 0.00029 0.00041 0.00906 0.00946 0.00340 D25 3.12682 -0.00024 -0.00336 0.00273 -0.00062 3.12619 D26 -3.10783 -0.00010 -0.00037 -0.00076 -0.00113 -3.10896 D27 0.00100 -0.00013 -0.00016 -0.00454 -0.00470 -0.00370 D28 0.03038 0.00002 0.00059 0.00077 0.00136 0.03174 D29 3.13920 0.00000 0.00080 -0.00301 -0.00221 3.13699 Item Value Threshold Converged? Maximum Force 0.001379 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.040208 0.001800 NO RMS Displacement 0.015040 0.001200 NO Predicted change in Energy=-1.897184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492783 -0.501316 0.676880 2 6 0 0.652913 -1.122396 -0.149337 3 6 0 1.868995 -0.250330 -0.373627 4 6 0 2.069097 0.967425 0.083835 5 6 0 -1.642509 1.723183 0.482486 6 6 0 -1.234371 0.593338 -0.056438 7 1 0 -1.198978 -1.297851 0.900489 8 1 0 0.981729 -2.033487 0.345058 9 1 0 2.641009 -0.718360 -0.960997 10 1 0 2.982111 1.493043 -0.123218 11 1 0 -2.191642 2.452599 -0.081588 12 1 0 -1.456304 0.386328 -1.089615 13 1 0 0.262142 -1.428987 -1.117432 14 1 0 -0.115536 -0.133036 1.623916 15 1 0 -1.445153 1.965689 1.511012 16 1 0 1.338047 1.494706 0.661651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543047 0.000000 3 C 2.597028 1.513162 0.000000 4 C 3.011997 2.535211 1.316145 0.000000 5 C 2.511584 3.710186 4.118051 3.808689 0.000000 6 C 1.511944 2.552296 3.231604 3.327539 1.316649 7 H 1.087741 2.135981 3.483264 4.059397 3.081897 8 H 2.152171 1.087489 2.117403 3.202511 4.584548 9 H 3.542655 2.185078 1.077061 2.064128 5.137441 10 H 4.085647 3.502338 2.083527 1.073658 4.669791 11 H 3.490989 4.569100 4.886704 4.515197 1.073207 12 H 2.199270 2.758473 3.460576 3.760733 2.072041 13 H 2.156395 1.088075 2.127076 3.232787 4.015421 14 H 1.083892 2.171122 2.818209 2.890585 2.660837 15 H 2.772887 4.085941 4.409783 3.922158 1.075000 16 H 2.708555 2.824240 2.097345 1.070669 2.994664 6 7 8 9 10 6 C 0.000000 7 H 2.119801 0.000000 8 H 3.460131 2.367519 0.000000 9 H 4.190149 4.306558 2.487679 0.000000 10 H 4.311919 5.130162 4.081326 2.389253 0.000000 11 H 2.091376 4.001966 5.511558 5.846610 5.262147 12 H 1.076830 2.619769 3.722606 4.245569 4.675283 13 H 2.730395 2.494809 1.738419 2.487664 4.113994 14 H 2.145460 1.747566 2.539918 3.823993 3.910502 15 H 2.093962 3.329270 4.821060 5.478291 4.742865 16 H 2.818767 3.780464 3.560244 3.037821 1.821804 11 12 13 14 15 11 H 0.000000 12 H 2.413776 0.000000 13 H 4.707519 2.499840 0.000000 14 H 3.728869 3.070936 3.055669 0.000000 15 H 1.825021 3.042658 4.620325 2.487021 0.000000 16 H 3.732112 3.479056 3.587573 2.385037 2.947786 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457694 -0.922132 -0.511424 2 6 0 -0.951779 -1.094896 0.092340 3 6 0 -1.787951 0.160080 0.216894 4 6 0 -1.456754 1.376583 -0.160818 5 6 0 2.288640 0.710870 0.026160 6 6 0 1.417863 -0.200403 0.406812 7 1 0 0.853042 -1.917769 -0.700071 8 1 0 -1.504748 -1.805662 -0.517305 9 1 0 -2.760577 -0.003098 0.649830 10 1 0 -2.137553 2.197948 -0.039929 11 1 0 2.966824 1.169419 0.720115 12 1 0 1.380905 -0.501818 1.439936 13 1 0 -0.859411 -1.549712 1.076473 14 1 0 0.396734 -0.415623 -1.467748 15 1 0 2.360288 1.035988 -0.995989 16 1 0 -0.501783 1.609715 -0.585095 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7090744 2.3875714 1.8646517 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 220.8167735558 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 -0.000088014 -0.000078885 -0.000147886 2 6 0.000051080 0.000105009 -0.000262906 3 6 0.000198303 0.000223982 0.000618938 4 6 -0.000103285 -0.000486344 -0.000377096 5 6 0.000277975 -0.000440828 -0.000206146 6 6 -0.000229527 0.000334681 0.000214632 7 1 -0.000076277 0.000102538 0.000115308 8 1 0.000064186 0.000011393 0.000014638 9 1 -0.000043345 0.000072626 -0.000231555 10 1 -0.000030987 0.000030280 0.000089347 11 1 -0.000022043 0.000011564 0.000041245 12 1 0.000123860 0.000042057 -0.000035159 13 1 -0.000012617 -0.000053411 0.000084839 14 1 -0.000012376 -0.000118552 0.000111638 15 1 0.000032393 0.000080221 -0.000002721 16 1 -0.000129326 0.000163670 -0.000027115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000618938 RMS 0.000189266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000457508 RMS 0.000135707 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=-3.43722671D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63408 0.35680 0.00755 0.00156 Iteration 1 RMS(Cart)= 0.01571628 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 2.91594 0.00002 -0.00025 0.00088 0.00064 2.91657 R2 2.85716 -0.00008 -0.00077 0.00129 0.00053 2.85769 R3 2.05553 0.00000 0.00045 -0.00078 -0.00033 2.05520 R4 2.04826 0.00005 0.00031 -0.00056 -0.00025 2.04801 R5 2.85946 -0.00010 -0.00064 0.00148 0.00084 2.86030 R6 2.05506 0.00002 0.00052 -0.00089 -0.00038 2.05468 R7 2.05616 -0.00006 0.00012 -0.00022 -0.00011 2.05606 R8 2.48715 -0.00042 -0.00094 0.00107 0.00013 2.48729 R9 2.03535 0.00006 0.00006 -0.00003 0.00002 2.03538 R10 2.02892 -0.00003 0.00006 -0.00015 -0.00010 2.02882 R11 2.02327 0.00015 0.00009 -0.00010 -0.00001 2.02326 R12 2.48811 -0.00046 -0.00099 0.00107 0.00008 2.48819 R13 2.02807 0.00000 0.00010 -0.00019 -0.00008 2.02798 R14 2.03146 0.00002 0.00010 -0.00017 -0.00007 2.03139 R15 2.03491 0.00000 0.00010 -0.00020 -0.00010 2.03481 A1 1.97784 -0.00029 0.00020 -0.00075 -0.00055 1.97729 A2 1.87274 0.00024 0.00008 0.00147 0.00155 1.87428 A3 1.92429 0.00001 -0.00001 -0.00059 -0.00060 1.92369 A4 1.88751 0.00009 0.00023 0.00018 0.00041 1.88791 A5 1.92676 0.00008 0.00028 -0.00115 -0.00087 1.92588 A6 1.87042 -0.00012 -0.00084 0.00105 0.00021 1.87063 A7 2.03098 -0.00043 0.00110 -0.00202 -0.00092 2.03006 A8 1.89472 0.00010 -0.00002 0.00015 0.00014 1.89486 A9 1.89986 0.00015 -0.00031 0.00045 0.00013 1.90000 A10 1.88307 0.00016 -0.00045 0.00089 0.00044 1.88351 A11 1.89562 0.00011 0.00006 -0.00038 -0.00032 1.89529 A12 1.85148 -0.00006 -0.00052 0.00120 0.00068 1.85216 A13 2.21919 -0.00022 0.00033 -0.00030 0.00003 2.21921 A14 1.98936 0.00013 -0.00007 0.00023 0.00015 1.98951 A15 2.07445 0.00010 -0.00024 0.00017 -0.00008 2.07438 A16 2.11206 0.00008 0.00056 -0.00097 -0.00041 2.11165 A17 2.14056 0.00001 0.00063 -0.00100 -0.00037 2.14019 A18 2.03042 -0.00009 -0.00115 0.00185 0.00070 2.03113 A19 2.12552 0.00002 0.00046 -0.00081 -0.00035 2.12516 A20 2.12738 0.00005 0.00051 -0.00089 -0.00038 2.12701 A21 2.03028 -0.00006 -0.00097 0.00170 0.00073 2.03102 A22 2.18316 -0.00007 0.00094 -0.00183 -0.00089 2.18226 A23 2.01226 0.00002 -0.00076 0.00148 0.00072 2.01298 A24 2.08725 0.00006 -0.00014 0.00042 0.00028 2.08753 D1 1.23543 -0.00016 -0.00558 -0.00947 -0.01505 1.22038 D2 -2.92056 -0.00017 -0.00541 -0.00960 -0.01501 -2.93556 D3 -0.91253 -0.00011 -0.00620 -0.00786 -0.01406 -0.92659 D4 -2.96544 -0.00006 -0.00513 -0.00872 -0.01384 -2.97928 D5 -0.83824 -0.00007 -0.00495 -0.00884 -0.01379 -0.85204 D6 1.16978 -0.00001 -0.00575 -0.00710 -0.01285 1.15693 D7 -0.93409 -0.00006 -0.00609 -0.00694 -0.01303 -0.94712 D8 1.19311 -0.00007 -0.00592 -0.00707 -0.01299 1.18012 D9 -3.08205 -0.00001 -0.00671 -0.00533 -0.01204 -3.09409 D10 -2.42610 0.00018 0.00668 -0.00426 0.00242 -2.42367 D11 0.75044 0.00009 0.00541 -0.00655 -0.00114 0.74930 D12 1.78327 0.00000 0.00631 -0.00576 0.00055 1.78382 D13 -1.32338 -0.00010 0.00504 -0.00804 -0.00301 -1.32639 D14 -0.25792 0.00004 0.00703 -0.00649 0.00055 -0.25737 D15 2.91862 -0.00005 0.00576 -0.00878 -0.00301 2.91560 D16 0.02917 -0.00015 -0.00412 -0.00943 -0.01355 0.01563 D17 -3.13347 0.00002 -0.00270 -0.00366 -0.00636 -3.13983 D18 -2.10415 -0.00011 -0.00450 -0.00893 -0.01344 -2.11758 D19 1.01639 0.00006 -0.00309 -0.00316 -0.00625 1.01014 D20 2.17935 -0.00017 -0.00369 -0.01061 -0.01430 2.16505 D21 -0.98330 0.00000 -0.00227 -0.00484 -0.00711 -0.99041 D22 3.12303 0.00005 -0.00194 0.00743 0.00549 3.12851 D23 -0.03737 -0.00002 0.00153 -0.00070 0.00083 -0.03654 D24 0.00340 -0.00013 -0.00342 0.00140 -0.00202 0.00138 D25 3.12619 -0.00020 0.00005 -0.00673 -0.00668 3.11952 D26 -3.10896 -0.00003 0.00040 -0.00294 -0.00254 -3.11150 D27 -0.00370 0.00007 0.00171 -0.00055 0.00116 -0.00254 D28 0.03174 0.00001 -0.00045 -0.00057 -0.00102 0.03071 D29 3.13699 0.00010 0.00086 0.00182 0.00268 3.13968 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.046249 0.001800 NO RMS Displacement 0.015713 0.001200 NO Predicted change in Energy=-9.672557D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496250 -0.507958 0.676132 2 6 0 0.653879 -1.127972 -0.145344 3 6 0 1.867295 -0.251223 -0.368804 4 6 0 2.055088 0.974002 0.073893 5 6 0 -1.630922 1.724521 0.488676 6 6 0 -1.226115 0.595989 -0.055587 7 1 0 -1.208229 -1.301979 0.889247 8 1 0 0.984561 -2.036186 0.352648 9 1 0 2.645603 -0.719825 -0.947369 10 1 0 2.965124 1.503871 -0.135164 11 1 0 -2.169627 2.462113 -0.074735 12 1 0 -1.439144 0.399006 -1.092534 13 1 0 0.266964 -1.438185 -1.113771 14 1 0 -0.124512 -0.147329 1.628126 15 1 0 -1.439699 1.957675 1.520482 16 1 0 1.314752 1.504031 0.637177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543385 0.000000 3 C 2.596950 1.513606 0.000000 4 C 3.011349 2.535695 1.316215 0.000000 5 C 2.511291 3.709314 4.108084 3.784441 0.000000 6 C 1.512222 2.552347 3.222586 3.305443 1.316691 7 H 1.087567 2.137312 3.485058 4.061297 3.082017 8 H 2.152423 1.087290 2.117972 3.207018 4.582812 9 H 3.542863 2.185587 1.077074 2.064155 5.130859 10 H 4.084943 3.502650 2.083307 1.073607 4.643436 11 H 3.490747 4.567919 4.872926 4.481605 1.073162 12 H 2.199958 2.758546 3.446611 3.728382 2.072196 13 H 2.156750 1.088019 2.127186 3.229022 4.021507 14 H 1.083760 2.170887 2.822378 2.902358 2.659217 15 H 2.771709 4.084026 4.402822 3.908167 1.074965 16 H 2.707276 2.824276 2.097192 1.070662 2.957645 6 7 8 9 10 6 C 0.000000 7 H 2.120216 0.000000 8 H 3.461516 2.373884 0.000000 9 H 4.185313 4.308605 2.486344 0.000000 10 H 4.289180 5.132162 4.085657 2.388848 0.000000 11 H 2.091171 4.002741 5.510558 5.837179 5.223748 12 H 1.076774 2.621856 3.727339 4.237690 4.640567 13 H 2.736221 2.491350 1.738659 2.490312 4.110162 14 H 2.144981 1.747456 2.534693 3.825502 3.921926 15 H 2.093753 3.328271 4.815787 5.472567 4.727533 16 H 2.785762 3.781886 3.566948 3.037678 1.822152 11 12 13 14 15 11 H 0.000000 12 H 2.413696 0.000000 13 H 4.714753 2.507295 0.000000 14 H 3.727119 3.070624 3.055743 0.000000 15 H 1.825368 3.042582 4.624268 2.484421 0.000000 16 H 3.683156 3.434665 3.580547 2.404257 2.927972 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455088 -0.935308 -0.502424 2 6 0 -0.959674 -1.093936 0.093665 3 6 0 -1.785473 0.169463 0.207164 4 6 0 -1.435525 1.383624 -0.161309 5 6 0 2.283212 0.705307 0.019999 6 6 0 1.409510 -0.198968 0.410647 7 1 0 0.850357 -1.934268 -0.671664 8 1 0 -1.514762 -1.802736 -0.515990 9 1 0 -2.764554 0.016256 0.629085 10 1 0 -2.108484 2.212044 -0.045215 11 1 0 2.955509 1.176790 0.710940 12 1 0 1.363300 -0.480346 1.448979 13 1 0 -0.877041 -1.544192 1.080694 14 1 0 0.402184 -0.444309 -1.467130 15 1 0 2.361832 1.011946 -1.007299 16 1 0 -0.471159 1.607721 -0.568857 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6874238 2.4058835 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 220.9608057879 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 0.000033774 0.000179144 -0.000425756 2 6 0.000087747 0.000415174 -0.000052810 3 6 -0.000084672 0.000281055 0.000244425 4 6 -0.000214251 -0.000504583 -0.000457462 5 6 0.000214798 -0.000531937 -0.000335735 6 6 -0.000165828 0.000307074 0.000300327 7 1 -0.000044705 -0.000066032 0.000076123 8 1 0.000023090 -0.000098683 0.000047037 9 1 0.000033563 -0.000054925 -0.000023960 10 1 0.000058035 0.000029359 0.000186517 11 1 -0.000090873 0.000055154 0.000094151 12 1 0.000020848 -0.000039459 -0.000022566 13 1 -0.000022415 -0.000076398 0.000034712 14 1 0.000086231 -0.000046720 0.000199562 15 1 -0.000057443 0.000105380 0.000035865 16 1 0.000122103 0.000046398 0.000099570 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531937 RMS 0.000198827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000461689 RMS 0.000121834 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=-2.25688466D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50114 0.30876 0.15171 0.04046 -0.00206 Iteration 1 RMS(Cart)= 0.00554560 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 2.91657 -0.00005 -0.00048 0.00016 -0.00032 2.91626 R2 2.85769 -0.00007 -0.00074 0.00025 -0.00049 2.85719 R3 2.05520 0.00009 0.00041 -0.00014 0.00027 2.05547 R4 2.04801 0.00019 0.00037 0.00009 0.00046 2.04847 R5 2.86030 -0.00019 -0.00085 0.00004 -0.00081 2.85949 R6 2.05468 0.00011 0.00049 -0.00014 0.00035 2.05503 R7 2.05606 0.00000 0.00010 -0.00010 0.00000 2.05605 R8 2.48729 -0.00046 -0.00053 -0.00014 -0.00067 2.48662 R9 2.03538 0.00006 0.00006 0.00010 0.00016 2.03554 R10 2.02882 0.00003 0.00009 -0.00002 0.00007 2.02889 R11 2.02326 -0.00001 0.00011 0.00004 0.00015 2.02341 R12 2.48819 -0.00042 -0.00054 -0.00011 -0.00065 2.48753 R13 2.02798 0.00003 0.00011 -0.00002 0.00009 2.02807 R14 2.03139 0.00005 0.00012 0.00002 0.00014 2.03153 R15 2.03481 0.00002 0.00014 -0.00002 0.00011 2.03492 A1 1.97729 0.00020 0.00040 0.00007 0.00048 1.97776 A2 1.87428 -0.00007 -0.00071 0.00045 -0.00026 1.87402 A3 1.92369 -0.00009 0.00034 -0.00038 -0.00004 1.92364 A4 1.88791 -0.00011 -0.00018 -0.00023 -0.00041 1.88750 A5 1.92588 0.00006 0.00082 0.00027 0.00109 1.92698 A6 1.87063 -0.00001 -0.00081 -0.00019 -0.00099 1.86964 A7 2.03006 0.00031 0.00096 -0.00043 0.00053 2.03059 A8 1.89486 -0.00008 -0.00017 -0.00038 -0.00055 1.89431 A9 1.90000 -0.00012 -0.00016 0.00035 0.00019 1.90019 A10 1.88351 -0.00015 -0.00047 -0.00016 -0.00063 1.88288 A11 1.89529 0.00000 0.00047 0.00049 0.00096 1.89625 A12 1.85216 0.00002 -0.00080 0.00018 -0.00062 1.85154 A13 2.21921 0.00010 0.00009 -0.00016 -0.00007 2.21915 A14 1.98951 -0.00008 -0.00012 0.00000 -0.00012 1.98939 A15 2.07438 -0.00002 0.00000 0.00017 0.00018 2.07455 A16 2.11165 0.00006 0.00065 -0.00002 0.00063 2.11228 A17 2.14019 0.00009 0.00059 -0.00007 0.00052 2.14071 A18 2.03113 -0.00014 -0.00120 0.00012 -0.00108 2.03005 A19 2.12516 0.00007 0.00050 -0.00002 0.00048 2.12565 A20 2.12701 0.00008 0.00059 0.00001 0.00060 2.12761 A21 2.03102 -0.00015 -0.00110 0.00001 -0.00109 2.02993 A22 2.18226 0.00011 0.00102 -0.00041 0.00061 2.18288 A23 2.01298 -0.00010 -0.00087 0.00023 -0.00064 2.01233 A24 2.08753 -0.00001 -0.00018 0.00019 0.00001 2.08754 D1 1.22038 0.00017 0.00461 0.00108 0.00569 1.22607 D2 -2.93556 0.00013 0.00453 0.00027 0.00480 -2.93077 D3 -0.92659 0.00004 0.00340 0.00047 0.00387 -0.92272 D4 -2.97928 0.00011 0.00415 0.00114 0.00529 -2.97399 D5 -0.85204 0.00007 0.00406 0.00033 0.00439 -0.84765 D6 1.15693 -0.00002 0.00294 0.00053 0.00347 1.16040 D7 -0.94712 0.00002 0.00296 0.00097 0.00394 -0.94318 D8 1.18012 -0.00003 0.00288 0.00016 0.00304 1.18316 D9 -3.09409 -0.00012 0.00176 0.00035 0.00211 -3.09198 D10 -2.42367 -0.00008 0.00172 -0.00445 -0.00272 -2.42640 D11 0.74930 -0.00004 0.00277 -0.00465 -0.00188 0.74742 D12 1.78382 -0.00005 0.00249 -0.00490 -0.00241 1.78141 D13 -1.32639 0.00000 0.00354 -0.00510 -0.00156 -1.32795 D14 -0.25737 0.00000 0.00311 -0.00469 -0.00158 -0.25896 D15 2.91560 0.00004 0.00416 -0.00489 -0.00074 2.91487 D16 0.01563 0.00003 0.00610 -0.00343 0.00267 0.01830 D17 -3.13983 -0.00003 0.00371 -0.00225 0.00145 -3.13838 D18 -2.11758 0.00004 0.00603 -0.00250 0.00352 -2.11406 D19 1.01014 -0.00002 0.00364 -0.00133 0.00231 1.01245 D20 2.16505 0.00010 0.00697 -0.00288 0.00409 2.16914 D21 -0.99041 0.00004 0.00458 -0.00171 0.00287 -0.98754 D22 3.12851 -0.00018 -0.00319 -0.00107 -0.00426 3.12426 D23 -0.03654 0.00007 -0.00009 0.00079 0.00070 -0.03584 D24 0.00138 -0.00012 -0.00069 -0.00229 -0.00299 -0.00160 D25 3.11952 0.00013 0.00240 -0.00044 0.00197 3.12148 D26 -3.11150 0.00009 0.00136 0.00067 0.00203 -3.10947 D27 -0.00254 0.00004 0.00026 0.00088 0.00114 -0.00140 D28 0.03071 0.00001 0.00042 0.00009 0.00050 0.03121 D29 3.13968 -0.00003 -0.00068 0.00030 -0.00039 3.13929 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.018291 0.001800 NO RMS Displacement 0.005545 0.001200 NO Predicted change in Energy=-3.558801D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494713 -0.505010 0.676161 2 6 0 0.653611 -1.125658 -0.147042 3 6 0 1.868318 -0.251444 -0.370502 4 6 0 2.060171 0.971459 0.075807 5 6 0 -1.636101 1.723747 0.487043 6 6 0 -1.228633 0.595823 -0.055657 7 1 0 -1.205085 -1.299608 0.893179 8 1 0 0.983421 -2.034739 0.350347 9 1 0 2.644471 -0.720596 -0.951668 10 1 0 2.972368 1.498922 -0.130077 11 1 0 -2.179306 2.458301 -0.076104 12 1 0 -1.442974 0.396084 -1.091869 13 1 0 0.265206 -1.435546 -1.114974 14 1 0 -0.120757 -0.142779 1.626955 15 1 0 -1.444304 1.959981 1.518116 16 1 0 1.323073 1.501612 0.643359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543216 0.000000 3 C 2.596867 1.513175 0.000000 4 C 3.011282 2.534951 1.315862 0.000000 5 C 2.511153 3.709980 4.113115 3.794401 0.000000 6 C 1.511962 2.552389 3.226158 3.312797 1.316346 7 H 1.087709 2.137070 3.484443 4.060510 3.080811 8 H 2.152000 1.087473 2.117265 3.204995 4.583317 9 H 3.542709 2.185183 1.077159 2.064016 5.134978 10 H 4.084901 3.502191 2.083389 1.073643 4.655037 11 H 3.490698 4.568940 4.879821 4.495214 1.073209 12 H 2.199341 2.757547 3.450263 3.737185 2.071943 13 H 2.156743 1.088017 2.127511 3.230098 4.020269 14 H 1.084003 2.170889 2.821004 2.898971 2.660750 15 H 2.772507 4.085972 4.408032 3.916475 1.075037 16 H 2.707759 2.824086 2.097239 1.070743 2.971614 6 7 8 9 10 6 C 0.000000 7 H 2.119788 0.000000 8 H 3.460907 2.371632 0.000000 9 H 4.187688 4.307876 2.486223 0.000000 10 H 4.297620 5.131270 4.083317 2.389306 0.000000 11 H 2.091178 4.001313 5.511090 5.843015 5.240522 12 H 1.076834 2.621522 3.725088 4.239556 4.651509 13 H 2.734990 2.492572 1.738399 2.489723 4.112159 14 H 2.145718 1.747126 2.535438 3.824873 3.917878 15 H 2.093849 3.327566 4.818228 5.477537 4.736678 16 H 2.796477 3.781644 3.564688 3.037831 1.821644 11 12 13 14 15 11 H 0.000000 12 H 2.413856 0.000000 13 H 4.713485 2.504652 0.000000 14 H 3.728761 3.070934 3.055878 0.000000 15 H 1.824854 3.042663 4.624413 2.487011 0.000000 16 H 3.701289 3.447350 3.582976 2.399193 2.938312 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456006 -0.930246 -0.505141 2 6 0 -0.956937 -1.093926 0.093455 3 6 0 -1.786957 0.165920 0.209881 4 6 0 -1.443344 1.380925 -0.160501 5 6 0 2.286160 0.706396 0.021950 6 6 0 1.412325 -0.198654 0.409329 7 1 0 0.851840 -1.928001 -0.680954 8 1 0 -1.510820 -1.803497 -0.516726 9 1 0 -2.764136 0.008726 0.634950 10 1 0 -2.120004 2.206564 -0.045779 11 1 0 2.961160 1.173041 0.713611 12 1 0 1.367613 -0.485408 1.446317 13 1 0 -0.871297 -1.546437 1.079194 14 1 0 0.399960 -0.434945 -1.467741 15 1 0 2.364041 1.018469 -1.003843 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 220.9166489222 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 0.000011344 0.000006636 -0.000088912 2 6 -0.000004672 0.000042369 0.000025203 3 6 -0.000029341 0.000020618 -0.000023568 4 6 0.000007405 -0.000075113 0.000024752 5 6 0.000004055 -0.000063266 -0.000023515 6 6 -0.000001555 0.000041294 0.000020145 7 1 -0.000009454 -0.000019246 0.000010578 8 1 0.000015137 -0.000026042 0.000001151 9 1 0.000007754 -0.000007603 0.000015578 10 1 -0.000011808 0.000026650 -0.000011671 11 1 -0.000007051 0.000020728 0.000013652 12 1 0.000005143 -0.000005307 0.000006409 13 1 -0.000003739 -0.000003917 0.000013575 14 1 0.000013527 -0.000001182 0.000018423 15 1 0.000001207 0.000023371 -0.000000388 16 1 0.000002047 0.000020009 -0.000001412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088912 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 5.0388D-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=-3.09461138D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85223 0.06738 0.03739 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 2.91626 -0.00003 -0.00004 -0.00007 -0.00012 2.91614 R2 2.85719 0.00000 -0.00009 0.00006 -0.00002 2.85717 R3 2.05547 0.00002 0.00004 0.00003 0.00007 2.05554 R4 2.04847 0.00002 0.00002 0.00005 0.00007 2.04854 R5 2.85949 -0.00003 -0.00006 -0.00006 -0.00012 2.85937 R6 2.05503 0.00003 0.00005 0.00003 0.00008 2.05511 R7 2.05605 -0.00001 0.00002 -0.00003 -0.00002 2.05604 R8 2.48662 -0.00002 -0.00001 -0.00005 -0.00007 2.48655 R9 2.03554 0.00000 0.00000 0.00001 0.00001 2.03554 R10 2.02889 0.00001 0.00001 0.00001 0.00002 2.02891 R11 2.02341 0.00001 0.00001 0.00001 0.00002 2.02343 R12 2.48753 -0.00002 -0.00002 -0.00004 -0.00006 2.48747 R13 2.02807 0.00001 0.00001 0.00002 0.00003 2.02810 R14 2.03153 0.00000 0.00001 0.00001 0.00002 2.03154 R15 2.03492 -0.00001 0.00002 -0.00002 -0.00001 2.03491 A1 1.97776 0.00003 0.00000 0.00018 0.00018 1.97794 A2 1.87402 -0.00001 -0.00007 0.00005 -0.00002 1.87400 A3 1.92364 -0.00002 0.00007 -0.00021 -0.00014 1.92351 A4 1.88750 0.00000 0.00003 0.00002 0.00005 1.88755 A5 1.92698 -0.00001 0.00003 -0.00001 0.00002 1.92700 A6 1.86964 0.00000 -0.00007 -0.00004 -0.00010 1.86954 A7 2.03059 -0.00002 0.00008 -0.00008 0.00001 2.03060 A8 1.89431 0.00002 0.00003 0.00005 0.00009 1.89439 A9 1.90019 0.00000 -0.00005 -0.00002 -0.00006 1.90013 A10 1.88288 0.00000 0.00001 -0.00005 -0.00004 1.88285 A11 1.89625 0.00001 -0.00001 0.00008 0.00008 1.89633 A12 1.85154 -0.00001 -0.00009 0.00001 -0.00008 1.85146 A13 2.21915 -0.00002 0.00002 -0.00005 -0.00004 2.21911 A14 1.98939 0.00001 -0.00001 0.00002 0.00001 1.98940 A15 2.07455 0.00001 -0.00001 0.00003 0.00002 2.07457 A16 2.11228 0.00001 0.00006 0.00004 0.00010 2.11239 A17 2.14071 0.00001 0.00006 0.00002 0.00008 2.14079 A18 2.03005 -0.00002 -0.00013 -0.00007 -0.00020 2.02985 A19 2.12565 0.00002 0.00004 0.00008 0.00012 2.12577 A20 2.12761 0.00001 0.00005 0.00004 0.00009 2.12770 A21 2.02993 -0.00003 -0.00010 -0.00012 -0.00021 2.02972 A22 2.18288 0.00001 0.00012 -0.00005 0.00007 2.18295 A23 2.01233 -0.00001 -0.00009 0.00000 -0.00010 2.01223 A24 2.08754 0.00000 -0.00003 0.00005 0.00002 2.08755 D1 1.22607 0.00000 -0.00038 0.00005 -0.00033 1.22575 D2 -2.93077 0.00000 -0.00028 -0.00002 -0.00030 -2.93107 D3 -0.92272 -0.00001 -0.00040 0.00001 -0.00039 -0.92311 D4 -2.97399 0.00001 -0.00039 0.00021 -0.00017 -2.97416 D5 -0.84765 0.00001 -0.00029 0.00014 -0.00015 -0.84780 D6 1.16040 0.00001 -0.00040 0.00017 -0.00023 1.16017 D7 -0.94318 -0.00001 -0.00047 0.00009 -0.00038 -0.94356 D8 1.18316 -0.00001 -0.00037 0.00002 -0.00036 1.18280 D9 -3.09198 -0.00001 -0.00048 0.00005 -0.00044 -3.09242 D10 -2.42640 0.00000 0.00073 -0.00062 0.00012 -2.42628 D11 0.74742 0.00001 0.00072 -0.00040 0.00033 0.74775 D12 1.78141 0.00000 0.00080 -0.00080 0.00000 1.78141 D13 -1.32795 0.00000 0.00079 -0.00058 0.00021 -1.32774 D14 -0.25896 0.00000 0.00085 -0.00077 0.00008 -0.25888 D15 2.91487 0.00000 0.00084 -0.00054 0.00029 2.91516 D16 0.01830 0.00001 0.00092 -0.00067 0.00025 0.01854 D17 -3.13838 0.00000 0.00082 -0.00104 -0.00023 -3.13861 D18 -2.11406 0.00000 0.00081 -0.00065 0.00016 -2.11390 D19 1.01245 -0.00001 0.00071 -0.00103 -0.00032 1.01213 D20 2.16914 0.00000 0.00092 -0.00068 0.00023 2.16937 D21 -0.98754 -0.00001 0.00082 -0.00106 -0.00024 -0.98778 D22 3.12426 0.00002 0.00013 0.00020 0.00034 3.12459 D23 -0.03584 -0.00001 -0.00018 -0.00021 -0.00040 -0.03624 D24 -0.00160 0.00002 0.00024 0.00059 0.00083 -0.00077 D25 3.12148 0.00000 -0.00008 0.00017 0.00010 3.12158 D26 -3.10947 0.00000 -0.00009 0.00025 0.00016 -3.10931 D27 -0.00140 0.00000 -0.00008 0.00002 -0.00006 -0.00146 D28 0.03121 0.00001 0.00001 0.00040 0.00041 0.03162 D29 3.13929 0.00001 0.00002 0.00017 0.00019 3.13948 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000686 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-5.523261D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5432 -DE/DX = 0.0 ! ! R2 R(1,6) 1.512 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,14) 1.084 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5132 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0875 -DE/DX = 0.0 ! ! R7 R(2,13) 1.088 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3159 -DE/DX = 0.0 ! ! R9 R(3,9) 1.0772 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0736 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0707 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3163 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0732 -DE/DX = 0.0 ! ! R14 R(5,15) 1.075 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.3175 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.3735 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.2167 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.1458 -DE/DX = 0.0 ! ! A5 A(6,1,14) 110.4077 -DE/DX = 0.0 ! ! A6 A(7,1,14) 107.1224 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3441 -DE/DX = 0.0 ! ! A8 A(1,2,8) 108.5358 -DE/DX = 0.0 ! ! A9 A(1,2,13) 108.873 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.8813 -DE/DX = 0.0 ! ! A11 A(3,2,13) 108.6473 -DE/DX = 0.0 ! ! A12 A(8,2,13) 106.0854 -DE/DX = 0.0 ! ! A13 A(2,3,4) 127.1479 -DE/DX = 0.0 ! ! A14 A(2,3,9) 113.9836 -DE/DX = 0.0 ! ! A15 A(4,3,9) 118.863 -DE/DX = 0.0 ! ! A16 A(3,4,10) 121.0249 -DE/DX = 0.0 ! ! A17 A(3,4,16) 122.6538 -DE/DX = 0.0 ! ! A18 A(10,4,16) 116.3134 -DE/DX = 0.0 ! ! A19 A(6,5,11) 121.7906 -DE/DX = 0.0 ! ! A20 A(6,5,15) 121.903 -DE/DX = 0.0 ! ! A21 A(11,5,15) 116.3064 -DE/DX = 0.0 ! ! A22 A(1,6,5) 125.0695 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.2982 -DE/DX = 0.0 ! ! A24 A(5,6,12) 119.607 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 70.2489 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -167.9206 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -52.868 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) -170.3971 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -48.5666 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 66.486 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -54.0403 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 67.7901 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) -177.1573 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -139.0225 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 42.8242 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) 102.0674 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) -76.0859 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) -14.8371 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) 167.0096 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 1.0483 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) -179.8159 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -121.1267 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 58.0091 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) 124.2824 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) -56.5818 -DE/DX = 0.0 ! ! D22 D(2,3,4,10) 179.0066 -DE/DX = 0.0 ! ! D23 D(2,3,4,16) -2.0537 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) -0.0918 -DE/DX = 0.0 ! ! D25 D(9,3,4,16) 178.8478 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) -178.1597 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -0.0801 -DE/DX = 0.0 ! ! D28 D(15,5,6,1) 1.7884 -DE/DX = 0.0 ! ! D29 D(15,5,6,12) 179.8681 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494713 -0.505010 0.676161 2 6 0 0.653611 -1.125658 -0.147042 3 6 0 1.868318 -0.251444 -0.370502 4 6 0 2.060171 0.971459 0.075807 5 6 0 -1.636101 1.723747 0.487043 6 6 0 -1.228633 0.595823 -0.055657 7 1 0 -1.205085 -1.299608 0.893179 8 1 0 0.983421 -2.034739 0.350347 9 1 0 2.644471 -0.720596 -0.951668 10 1 0 2.972368 1.498922 -0.130077 11 1 0 -2.179306 2.458301 -0.076104 12 1 0 -1.442974 0.396084 -1.091869 13 1 0 0.265206 -1.435546 -1.114974 14 1 0 -0.120757 -0.142779 1.626955 15 1 0 -1.444304 1.959981 1.518116 16 1 0 1.323073 1.501612 0.643359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543216 0.000000 3 C 2.596867 1.513175 0.000000 4 C 3.011282 2.534951 1.315862 0.000000 5 C 2.511153 3.709980 4.113115 3.794401 0.000000 6 C 1.511962 2.552389 3.226158 3.312797 1.316346 7 H 1.087709 2.137070 3.484443 4.060510 3.080811 8 H 2.152000 1.087473 2.117265 3.204995 4.583317 9 H 3.542709 2.185183 1.077159 2.064016 5.134978 10 H 4.084901 3.502191 2.083389 1.073643 4.655037 11 H 3.490698 4.568940 4.879821 4.495214 1.073209 12 H 2.199341 2.757547 3.450263 3.737185 2.071943 13 H 2.156743 1.088017 2.127511 3.230098 4.020269 14 H 1.084003 2.170889 2.821004 2.898971 2.660750 15 H 2.772507 4.085972 4.408032 3.916475 1.075037 16 H 2.707759 2.824086 2.097239 1.070743 2.971614 6 7 8 9 10 6 C 0.000000 7 H 2.119788 0.000000 8 H 3.460907 2.371632 0.000000 9 H 4.187688 4.307876 2.486223 0.000000 10 H 4.297620 5.131270 4.083317 2.389306 0.000000 11 H 2.091178 4.001313 5.511090 5.843015 5.240522 12 H 1.076834 2.621522 3.725088 4.239556 4.651509 13 H 2.734990 2.492572 1.738399 2.489723 4.112159 14 H 2.145718 1.747126 2.535438 3.824873 3.917878 15 H 2.093849 3.327566 4.818228 5.477537 4.736678 16 H 2.796477 3.781644 3.564688 3.037831 1.821644 11 12 13 14 15 11 H 0.000000 12 H 2.413856 0.000000 13 H 4.713485 2.504652 0.000000 14 H 3.728761 3.070934 3.055878 0.000000 15 H 1.824854 3.042663 4.624413 2.487011 0.000000 16 H 3.701289 3.447350 3.582976 2.399193 2.938312 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456006 -0.930246 -0.505141 2 6 0 -0.956937 -1.093926 0.093455 3 6 0 -1.786957 0.165920 0.209881 4 6 0 -1.443344 1.380925 -0.160501 5 6 0 2.286160 0.706396 0.021950 6 6 0 1.412325 -0.198654 0.409329 7 1 0 0.851840 -1.928001 -0.680954 8 1 0 -1.510820 -1.803497 -0.516726 9 1 0 -2.764136 0.008726 0.634950 10 1 0 -2.120004 2.206564 -0.045779 11 1 0 2.961160 1.173041 0.713611 12 1 0 1.367613 -0.485408 1.446317 13 1 0 -0.871297 -1.546437 1.079194 14 1 0 0.399960 -0.434945 -1.467741 15 1 0 2.364041 1.018469 -1.003843 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 5.445781 0.254165 -0.071107 -0.002008 -0.079094 0.264593 2 C 0.254165 5.439319 0.263893 -0.069242 0.001827 -0.084718 3 C -0.071107 0.263893 5.253985 0.547546 0.000093 0.004360 4 C -0.002008 -0.069242 0.547546 5.207953 -0.001600 -0.003289 5 C -0.079094 0.001827 0.000093 -0.001600 5.197762 0.546539 6 C 0.264593 -0.084718 0.004360 -0.003289 0.546539 5.271441 7 H 0.388914 -0.046782 0.003428 -0.000061 -0.000592 -0.050421 8 H -0.040392 0.388649 -0.050224 0.000786 -0.000045 0.003672 9 H 0.002197 -0.042550 0.404299 -0.045010 0.000000 -0.000058 10 H -0.000002 0.002569 -0.052794 0.396981 0.000015 0.000031 11 H 0.002575 -0.000067 0.000000 0.000009 0.396770 -0.050920 12 H -0.040457 -0.000980 0.000289 -0.000007 -0.039819 0.398276 13 H -0.043142 0.382864 -0.049252 0.001095 0.000102 -0.002437 14 H 0.390948 -0.039245 -0.001168 0.001616 0.001947 -0.049042 15 H -0.001587 0.000025 -0.000004 -0.000025 0.400344 -0.055829 16 H -0.001656 -0.003629 -0.048632 0.394874 0.002508 0.001549 7 8 9 10 11 12 1 C 0.388914 -0.040392 0.002197 -0.000002 0.002575 -0.040457 2 C -0.046782 0.388649 -0.042550 0.002569 -0.000067 -0.000980 3 C 0.003428 -0.050224 0.404299 -0.052794 0.000000 0.000289 4 C -0.000061 0.000786 -0.045010 0.396981 0.000009 -0.000007 5 C -0.000592 -0.000045 0.000000 0.000015 0.396770 -0.039819 6 C -0.050421 0.003672 -0.000058 0.000031 -0.050920 0.398276 7 H 0.501106 -0.002449 -0.000030 0.000000 -0.000071 0.000519 8 H -0.002449 0.507665 -0.000554 -0.000055 0.000000 -0.000016 9 H -0.000030 -0.000554 0.466390 -0.002799 0.000000 -0.000009 10 H 0.000000 -0.000055 -0.002799 0.469731 0.000000 0.000000 11 H -0.000071 0.000000 0.000000 0.000000 0.465337 -0.002192 12 H 0.000519 -0.000016 -0.000009 0.000000 -0.002192 0.456244 13 H -0.000896 -0.029121 -0.000599 -0.000053 0.000000 0.002457 14 H -0.023214 -0.001611 0.000004 -0.000025 0.000043 0.002112 15 H 0.000127 0.000000 0.000000 0.000000 -0.021704 0.002297 16 H 0.000124 0.000054 0.002184 -0.021065 0.000011 0.000087 13 14 15 16 1 C -0.043142 0.390948 -0.001587 -0.001656 2 C 0.382864 -0.039245 0.000025 -0.003629 3 C -0.049252 -0.001168 -0.000004 -0.048632 4 C 0.001095 0.001616 -0.000025 0.394874 5 C 0.000102 0.001947 0.400344 0.002508 6 C -0.002437 -0.049042 -0.055829 0.001549 7 H -0.000896 -0.023214 0.000127 0.000124 8 H -0.029121 -0.001611 0.000000 0.000054 9 H -0.000599 0.000004 0.000000 0.002184 10 H -0.000053 -0.000025 0.000000 -0.021065 11 H 0.000000 0.000043 -0.021704 0.000011 12 H 0.002457 0.002112 0.002297 0.000087 13 H 0.519192 0.003136 0.000003 0.000062 14 H 0.003136 0.491435 0.002021 0.000412 15 H 0.000003 0.002021 0.472033 0.000275 16 H 0.000062 0.000412 0.000275 0.450779 Mulliken atomic charges: 1 1 C -0.469726 2 C -0.446097 3 C -0.204712 4 C -0.429617 5 C -0.426757 6 C -0.193746 7 H 0.230297 8 H 0.223641 9 H 0.216538 10 H 0.207468 11 H 0.210208 12 H 0.221200 13 H 0.216588 14 H 0.220631 15 H 0.202023 16 H 0.222061 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018798 2 C -0.005868 3 C 0.011826 4 C -0.000087 5 C -0.014527 6 C 0.027454 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= 2.209166489222D+02 E-N=-9.800623224945D+02 KE= 2.312717497683D+02 1|1|UNPC-CHWS-LAP70|FOpt|RHF|3-21G|C6H10|AHL10|26-Nov-2012|0||# opt hf /3-21g geom=connectivity||Title Card Required||0,1|C,-0.4947131362,-0. 5050099873,0.6761611545|C,0.6536107426,-1.1256582163,-0.1470417015|C,1 .8683182387,-0.2514438139,-0.3705020999|C,2.0601714064,0.9714591849,0. 0758073517|C,-1.6361008645,1.7237471449,0.4870430019|C,-1.2286333218,0 .5958227839,-0.0556571985|H,-1.2050846515,-1.2996081095,0.8931789392|H ,0.9834205703,-2.034739048,0.3503474045|H,2.6444710517,-0.7205957527,- 0.9516684944|H,2.9723684799,1.4989215112,-0.1300774027|H,-2.1793060303 ,2.458301495,-0.0761044799|H,-1.4429735497,0.3960843825,-1.0918688399| H,0.2652064786,-1.4355461073,-1.1149742816|H,-0.1207565067,-0.14277931 76,1.6269549448|H,-1.4443041588,1.9599811868,1.5181164683|H,1.32307305 12,1.5016124836,0.6433589737||Version=EM64W-G09RevC.01|State=1-A|HF=-2 31.6891602|RMSD=4.388e-009|RMSF=2.527e-005|Dipole=-0.0318237,-0.207211 5,-0.0236355|Quadrupole=-1.0179722,1.0569822,-0.03901,-0.3419962,-0.12 92984,1.0208684|PG=C01 [X(C6H10)]||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 51.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 14:21:40 2012.