Entering Link 1 = C:\G09W\l1.exe PID= 3368. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\lkr_anti4.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; ------------------- Anti 4 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.2921 0.61066 0.23671 C 0.31718 -0.75924 -0.1151 H 0.077 1.35026 -0.44274 H -0.01856 0.87654 1.2364 H -0.05192 -1.49885 0.56435 H 0.04364 -1.02512 -1.11479 C -1.82628 0.53341 0.12761 C -2.60193 1.31732 0.91527 H -2.27983 -0.13921 -0.57009 H -3.6679 1.26365 0.83947 H -2.14839 1.98994 1.61297 C 1.85136 -0.68199 -0.006 C 2.48998 0.4881 -0.25019 H 2.41311 -1.55216 0.2626 H 3.55594 0.54177 -0.17439 H 1.92824 1.35827 -0.51879 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(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(2,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(2,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -60.0 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -60.0 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 60.0 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 150.0 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -30.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -90.0 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 90.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 30.0 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -150.0 estimate D2E/DX2 ! ! D16 D(1,2,12,13) -30.0 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 150.0 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -150.0 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 30.0 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 90.0 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -90.0 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 180.0 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.0 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.0 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -180.0 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -180.0 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 0.0002 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.0 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.9998 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 -0.292096 0.610656 0.236706 2 6 0 0.317177 -0.759240 -0.115103 3 1 0 0.076998 1.350262 -0.442744 4 1 0 -0.018556 0.876535 1.236398 5 1 0 -0.051917 -1.498846 0.564347 6 1 0 0.043637 -1.025119 -1.114795 7 6 0 -1.826284 0.533406 0.127608 8 6 0 -2.601935 1.317321 0.915269 9 1 0 -2.279828 -0.139208 -0.570094 10 1 0 -3.667896 1.263647 0.839466 11 1 0 -2.148390 1.989936 1.612970 12 6 0 1.851364 -0.681990 -0.006004 13 6 0 2.489979 0.488100 -0.250191 14 1 0 2.413106 -1.552162 0.262597 15 1 0 3.555941 0.541774 -0.174389 16 1 0 1.928238 1.358273 -0.518789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 3.024610 2.468846 0.000000 6 H 2.148263 1.070000 2.468846 3.024610 1.747303 7 C 1.540000 2.514809 2.148263 2.148263 2.732978 8 C 2.509019 3.727598 3.003658 2.640315 3.815302 9 H 2.272510 2.708485 2.790944 3.067328 2.845902 10 H 3.490808 4.569911 3.959267 3.691218 4.558768 11 H 2.691159 4.077159 3.096368 2.432624 4.203142 12 C 2.514809 1.540000 2.732978 2.732978 2.148263 13 C 2.827019 2.509019 2.569607 2.941697 3.327561 14 H 3.463607 2.272510 3.791962 3.572092 2.483995 15 H 3.870547 3.490808 3.581719 3.857384 4.210284 16 H 2.461623 2.691159 1.852818 2.665100 3.641061 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 C 4.075197 1.355200 0.000000 9 H 2.545589 1.070000 2.105120 0.000000 10 H 4.778395 2.105120 1.070000 2.425200 0.000000 11 H 4.619116 2.105120 1.070000 3.052261 1.853294 12 C 2.148263 3.875582 4.967682 4.204707 5.912915 13 C 3.003658 4.333003 5.288998 4.821506 6.301449 14 H 2.790944 4.726546 5.814684 4.971262 6.726080 15 H 3.959267 5.390697 6.301449 5.888677 7.330267 16 H 3.096369 3.898033 4.751911 4.466867 5.759386 11 12 13 14 15 11 H 0.000000 12 C 5.075264 0.000000 13 C 5.219325 1.355200 0.000000 14 H 5.931038 1.070000 2.105120 0.000000 15 H 6.150709 2.105120 1.070000 2.425200 0.000000 16 H 4.643521 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.368758 -0.260692 0.025317 2 6 0 0.618258 0.921326 0.010007 3 1 0 -0.092091 -0.946385 0.798738 4 1 0 -0.341786 -0.760152 -0.920575 5 1 0 0.341590 1.607019 -0.763414 6 1 0 0.591285 1.420786 0.955899 7 6 0 -1.792790 0.263027 0.288857 8 6 0 -2.861878 -0.393654 -0.223383 9 1 0 -1.938115 1.145392 0.876404 10 1 0 -3.851302 -0.029772 -0.040274 11 1 0 -2.716553 -1.276019 -0.810930 12 6 0 2.042290 0.397607 -0.253533 13 6 0 2.394066 -0.845035 0.157151 14 1 0 2.753969 1.014855 -0.760897 15 1 0 3.383491 -1.208917 -0.025958 16 1 0 1.682386 -1.462284 0.664512 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9734599 1.5850096 1.4496750 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.1870977420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.676370021 A.U. after 12 cycles Convg = 0.4885D-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 -- -11.17835 -11.17674 -11.16667 -11.16492 -11.15935 Alpha occ. eigenvalues -- -11.15903 -1.09750 -1.04005 -0.96499 -0.87029 Alpha occ. eigenvalues -- -0.76443 -0.74750 -0.66032 -0.62459 -0.61722 Alpha occ. eigenvalues -- -0.58828 -0.55706 -0.50884 -0.50667 -0.48819 Alpha occ. eigenvalues -- -0.46275 -0.35731 -0.34811 Alpha virt. eigenvalues -- 0.17239 0.18823 0.28897 0.29316 0.30447 Alpha virt. eigenvalues -- 0.30666 0.32399 0.36349 0.36613 0.38506 Alpha virt. eigenvalues -- 0.39322 0.42754 0.44251 0.48811 0.52535 Alpha virt. eigenvalues -- 0.57025 0.59447 0.88521 0.91175 0.94075 Alpha virt. eigenvalues -- 0.96429 0.98326 0.99131 1.02199 1.05295 Alpha virt. eigenvalues -- 1.07058 1.10075 1.10129 1.10844 1.14414 Alpha virt. eigenvalues -- 1.17038 1.20100 1.30387 1.33586 1.34664 Alpha virt. eigenvalues -- 1.38493 1.39554 1.40207 1.41954 1.45299 Alpha virt. eigenvalues -- 1.45749 1.55040 1.56113 1.62207 1.68388 Alpha virt. eigenvalues -- 1.75209 1.78797 2.02527 2.05519 2.17086 Alpha virt. eigenvalues -- 2.59719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.457134 0.245789 0.384190 0.391281 -0.042307 -0.046408 2 C 0.245789 5.448676 -0.046155 -0.043675 0.385909 0.385192 3 H 0.384190 -0.046155 0.499943 -0.023026 0.003261 -0.001967 4 H 0.391281 -0.043675 -0.023026 0.474860 -0.001717 0.003068 5 H -0.042307 0.385909 0.003261 -0.001717 0.496924 -0.024720 6 H -0.046408 0.385192 -0.001967 0.003068 -0.024720 0.495507 7 C 0.272857 -0.080433 -0.048421 -0.042722 -0.001053 0.000065 8 C -0.085469 0.002982 -0.000918 -0.000290 0.000155 0.000054 9 H -0.032551 -0.002174 0.001068 0.001674 0.000435 0.001733 10 H 0.002657 -0.000072 -0.000061 0.000064 -0.000003 0.000001 11 H -0.001481 0.000026 0.000269 0.001585 0.000007 0.000001 12 C -0.076482 0.275600 -0.002173 0.000466 -0.044020 -0.043581 13 C -0.015897 -0.084871 -0.003166 0.001991 0.002730 -0.000627 14 H 0.002025 -0.030937 -0.000009 0.000001 -0.001618 0.000649 15 H 0.000215 0.002501 0.000042 -0.000044 -0.000039 -0.000065 16 H -0.001222 -0.002230 0.002530 -0.000202 0.000051 0.000176 7 8 9 10 11 12 1 C 0.272857 -0.085469 -0.032551 0.002657 -0.001481 -0.076482 2 C -0.080433 0.002982 -0.002174 -0.000072 0.000026 0.275600 3 H -0.048421 -0.000918 0.001068 -0.000061 0.000269 -0.002173 4 H -0.042722 -0.000290 0.001674 0.000064 0.001585 0.000466 5 H -0.001053 0.000155 0.000435 -0.000003 0.000007 -0.044020 6 H 0.000065 0.000054 0.001733 0.000001 0.000001 -0.043581 7 C 5.282184 0.540960 0.397980 -0.051101 -0.054246 0.004818 8 C 0.540960 5.213583 -0.038723 0.393831 0.400378 -0.000079 9 H 0.397980 -0.038723 0.447491 -0.001325 0.001986 0.000015 10 H -0.051101 0.393831 -0.001325 0.465545 -0.019003 0.000000 11 H -0.054246 0.400378 0.001986 -0.019003 0.463029 -0.000001 12 C 0.004818 -0.000079 0.000015 0.000000 -0.000001 5.279225 13 C 0.000225 -0.000001 -0.000003 0.000000 0.000000 0.532715 14 H -0.000028 0.000000 -0.000001 0.000000 0.000000 0.402481 15 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.048973 16 H 0.000121 -0.000005 -0.000002 0.000000 0.000000 -0.053773 13 14 15 16 1 C -0.015897 0.002025 0.000215 -0.001222 2 C -0.084871 -0.030937 0.002501 -0.002230 3 H -0.003166 -0.000009 0.000042 0.002530 4 H 0.001991 0.000001 -0.000044 -0.000202 5 H 0.002730 -0.001618 -0.000039 0.000051 6 H -0.000627 0.000649 -0.000065 0.000176 7 C 0.000225 -0.000028 -0.000001 0.000121 8 C -0.000001 0.000000 0.000000 -0.000005 9 H -0.000003 -0.000001 0.000000 -0.000002 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.532715 0.402481 -0.048973 -0.053773 13 C 5.244900 -0.039914 0.394556 0.399307 14 H -0.039914 0.442208 -0.001488 0.001856 15 H 0.394556 -0.001488 0.459104 -0.018584 16 H 0.399307 0.001856 -0.018584 0.460743 Mulliken atomic charges: 1 1 C -0.454331 2 C -0.456130 3 H 0.234594 4 H 0.236685 5 H 0.226006 6 H 0.230923 7 C -0.221205 8 C -0.426459 9 H 0.222398 10 H 0.209468 11 H 0.207450 12 C -0.226238 13 C -0.431945 14 H 0.224772 15 H 0.212777 16 H 0.211234 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016949 2 C 0.000799 7 C 0.001192 8 C -0.009541 12 C -0.001466 13 C -0.007934 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 843.6671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1257 Y= 0.2582 Z= 0.0006 Tot= 0.2872 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8492 YY= -37.6939 ZZ= -40.5788 XY= -0.1316 XZ= -0.8828 YZ= 0.4420 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1914 YY= 1.3467 ZZ= -1.5382 XY= -0.1316 XZ= -0.8828 YZ= 0.4420 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1780 YYY= 0.1771 ZZZ= 0.0842 XYY= 1.3480 XXY= 0.4411 XXZ= -4.6547 XZZ= -0.1968 YZZ= 0.9995 YYZ= 0.2998 XYZ= -6.0477 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -885.2395 YYYY= -160.2072 ZZZZ= -72.0122 XXXY= -10.3841 XXXZ= -15.8391 YYYX= -0.1434 YYYZ= 0.1179 ZZZX= -0.6724 ZZZY= 1.4253 XXYY= -178.5089 XXZZ= -183.4738 YYZZ= -35.4621 XXYZ= 4.5531 YYXZ= 0.9545 ZZXY= 2.1200 N-N= 2.151870977420D+02 E-N=-9.684523404398D+02 KE= 2.311437171507D+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 -0.030992878 -0.021906273 -0.011480284 2 6 0.027620463 0.011416994 0.010802733 3 1 -0.001730341 0.006136731 -0.004533728 4 1 0.002695213 0.004051967 0.006738796 5 1 -0.004983444 -0.007613851 0.004455143 6 1 -0.003694316 -0.005565440 -0.009442311 7 6 -0.012261567 0.042036713 0.040155824 8 6 0.023989830 -0.034834841 -0.034235458 9 1 0.002032892 -0.002190052 -0.003687817 10 1 -0.002577754 0.003944592 0.003382163 11 1 -0.003426573 0.002380264 0.003216346 12 6 0.008161252 0.047566478 -0.014032936 13 6 -0.015599835 -0.048555723 0.010368678 14 1 -0.000850024 -0.003679455 0.000041262 15 1 0.001783582 0.004476979 -0.001482484 16 1 0.009833500 0.002334916 -0.000265926 ------------------------------------------------------------------- Cartesian Forces: Max 0.048555723 RMS 0.017618840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042848597 RMS 0.011172878 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=-2.78745864D-02 EMin= 2.36824031D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.20476720 RMS(Int)= 0.01175349 Iteration 2 RMS(Cart)= 0.01690157 RMS(Int)= 0.00062645 Iteration 3 RMS(Cart)= 0.00016982 RMS(Int)= 0.00061924 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00061924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00837 0.00000 0.02618 0.02618 2.93636 R2 2.02201 0.00652 0.00000 0.01596 0.01596 2.03797 R3 2.02201 0.00799 0.00000 0.01956 0.01956 2.04156 R4 2.91018 -0.00892 0.00000 -0.02791 -0.02791 2.88227 R5 2.02201 0.00981 0.00000 0.02401 0.02401 2.04601 R6 2.02201 0.01115 0.00000 0.02728 0.02728 2.04929 R7 2.91018 0.00304 0.00000 0.00952 0.00952 2.91970 R8 2.56096 -0.04285 0.00000 -0.07398 -0.07398 2.48698 R9 2.02201 0.00292 0.00000 0.00714 0.00714 2.02915 R10 2.02201 0.00213 0.00000 0.00521 0.00521 2.02722 R11 2.02201 0.00214 0.00000 0.00524 0.00524 2.02725 R12 2.56096 -0.03947 0.00000 -0.06815 -0.06815 2.49281 R13 2.02201 0.00256 0.00000 0.00626 0.00626 2.02826 R14 2.02201 0.00190 0.00000 0.00464 0.00464 2.02665 R15 2.02201 -0.00320 0.00000 -0.00782 -0.00782 2.01418 A1 1.91063 0.00096 0.00000 0.01665 0.01686 1.92750 A2 1.91063 -0.00237 0.00000 -0.00582 -0.00570 1.90494 A3 1.91063 0.00856 0.00000 0.03673 0.03669 1.94732 A4 1.91063 0.00053 0.00000 -0.00788 -0.00818 1.90246 A5 1.91063 -0.00513 0.00000 -0.02767 -0.02817 1.88246 A6 1.91063 -0.00254 0.00000 -0.01202 -0.01221 1.89843 A7 1.91063 -0.01035 0.00000 -0.04476 -0.04424 1.86639 A8 1.91063 -0.00747 0.00000 -0.01291 -0.01549 1.89515 A9 1.91063 0.03499 0.00000 0.15134 0.15038 2.06102 A10 1.91063 0.00299 0.00000 -0.03108 -0.03308 1.87755 A11 1.91063 -0.01069 0.00000 -0.04292 -0.04225 1.86838 A12 1.91063 -0.00947 0.00000 -0.01968 -0.02269 1.88794 A13 2.09440 0.01521 0.00000 0.06007 0.06007 2.15446 A14 2.09440 -0.01124 0.00000 -0.04898 -0.04898 2.04541 A15 2.09440 -0.00397 0.00000 -0.01109 -0.01109 2.08331 A16 2.09440 0.00403 0.00000 0.02101 0.02101 2.11540 A17 2.09440 0.00281 0.00000 0.01467 0.01467 2.10906 A18 2.09440 -0.00684 0.00000 -0.03568 -0.03568 2.05872 A19 2.09440 0.03661 0.00000 0.14461 0.14451 2.23890 A20 2.09440 -0.02100 0.00000 -0.08634 -0.08645 2.00795 A21 2.09440 -0.01561 0.00000 -0.05827 -0.05838 2.03601 A22 2.09440 -0.00019 0.00000 -0.00100 -0.00103 2.09336 A23 2.09440 0.00978 0.00000 0.05098 0.05095 2.14535 A24 2.09440 -0.00959 0.00000 -0.04998 -0.05001 2.04438 D1 3.14159 0.00399 0.00000 0.05502 0.05435 -3.08724 D2 -1.04720 -0.00325 0.00000 -0.01837 -0.01876 -1.06596 D3 1.04720 0.00200 0.00000 0.04231 0.04284 1.09004 D4 1.04720 0.00421 0.00000 0.05803 0.05758 1.10478 D5 3.14159 -0.00304 0.00000 -0.01535 -0.01552 3.12607 D6 -1.04720 0.00222 0.00000 0.04533 0.04608 -1.00112 D7 -1.04720 0.00353 0.00000 0.05382 0.05346 -0.99373 D8 1.04720 -0.00372 0.00000 -0.01956 -0.01964 1.02756 D9 3.14159 0.00154 0.00000 0.04112 0.04196 -3.09964 D10 2.61799 -0.00155 0.00000 -0.02980 -0.02967 2.58833 D11 -0.52360 -0.00169 0.00000 -0.03315 -0.03299 -0.55659 D12 -1.57080 0.00172 0.00000 -0.00385 -0.00422 -1.57501 D13 1.57080 0.00158 0.00000 -0.00721 -0.00754 1.56325 D14 0.52360 -0.00233 0.00000 -0.03780 -0.03761 0.48599 D15 -2.61799 -0.00247 0.00000 -0.04116 -0.04093 -2.65893 D16 -0.52360 -0.00251 0.00000 -0.04826 -0.04867 -0.57227 D17 2.61799 -0.00135 0.00000 -0.01986 -0.02043 2.59756 D18 -2.61799 -0.00472 0.00000 -0.05984 -0.05915 -2.67715 D19 0.52360 -0.00356 0.00000 -0.03144 -0.03091 0.49268 D20 1.57080 0.00397 0.00000 0.01656 0.01653 1.58732 D21 -1.57080 0.00513 0.00000 0.04496 0.04477 -1.52603 D22 3.14159 -0.00044 0.00000 -0.00833 -0.00835 3.13324 D23 0.00000 -0.00059 0.00000 -0.01094 -0.01096 -0.01096 D24 0.00000 -0.00030 0.00000 -0.00497 -0.00495 -0.00495 D25 -3.14159 -0.00045 0.00000 -0.00758 -0.00756 3.13403 D26 -3.14159 0.00100 0.00000 0.02166 0.02178 -3.11982 D27 0.00000 0.00016 0.00000 0.00667 0.00679 0.00679 D28 0.00000 -0.00016 0.00000 -0.00674 -0.00685 -0.00685 D29 -3.14159 -0.00100 0.00000 -0.02172 -0.02184 3.11976 Item Value Threshold Converged? Maximum Force 0.042849 0.000450 NO RMS Force 0.011173 0.000300 NO Maximum Displacement 0.899609 0.001800 NO RMS Displacement 0.207534 0.001200 NO Predicted change in Energy=-1.563319D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390500 0.717011 0.234762 2 6 0 0.347705 -0.608814 -0.099466 3 1 0 -0.118777 1.487194 -0.469536 4 1 0 -0.113359 1.035910 1.229071 5 1 0 -0.006309 -1.352681 0.603090 6 1 0 0.051110 -0.928720 -1.092288 7 6 0 -1.904984 0.545167 0.178712 8 6 0 -2.740049 1.218994 0.940694 9 1 0 -2.292473 -0.164939 -0.527409 10 1 0 -3.800453 1.074904 0.865906 11 1 0 -2.378428 1.929132 1.658869 12 6 0 1.891185 -0.619251 -0.030915 13 6 0 2.727885 0.364009 -0.301570 14 1 0 2.327164 -1.558594 0.251137 15 1 0 3.785529 0.202449 -0.227745 16 1 0 2.404290 1.331571 -0.610061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553856 0.000000 3 H 1.078448 2.178946 0.000000 4 H 1.080349 2.163956 1.757541 0.000000 5 H 2.137029 1.082704 3.037773 2.471573 0.000000 6 H 2.159748 1.084437 2.500664 3.045575 1.748527 7 C 1.525232 2.546304 2.120890 2.134011 2.717884 8 C 2.504137 3.735912 2.988602 2.648807 3.768397 9 H 2.230749 2.711218 2.730906 3.045619 2.813415 10 H 3.486288 4.579745 3.938035 3.705141 4.511958 11 H 2.729318 4.118825 3.135513 2.472471 4.184724 12 C 2.657493 1.545037 2.944393 2.888827 2.130813 13 C 3.183801 2.579241 3.064840 3.296510 3.352797 14 H 3.544622 2.223345 3.972256 3.693773 2.368833 15 H 4.232955 3.534577 4.117358 4.244796 4.181716 16 H 2.983666 2.873211 2.531765 3.131833 3.806301 6 7 8 9 10 6 H 0.000000 7 C 2.759364 0.000000 8 C 4.066479 1.316051 0.000000 9 H 2.528800 1.073781 2.066620 0.000000 10 H 4.762727 2.084624 1.072759 2.398445 0.000000 11 H 4.651756 2.080955 1.072773 3.028586 1.838654 12 C 2.146663 3.976269 5.076563 4.237441 6.005763 13 C 3.075957 4.661219 5.672082 5.053196 6.669900 14 H 2.716976 4.726747 5.819547 4.887684 6.697831 15 H 3.996607 5.715295 6.706845 6.096464 7.713907 16 H 3.298320 4.450892 5.374173 4.930107 6.383039 11 12 13 14 15 11 H 0.000000 12 C 5.251593 0.000000 13 C 5.689233 1.319136 0.000000 14 H 6.023997 1.073310 2.040211 0.000000 15 H 6.673463 2.074240 1.072456 2.336114 0.000000 16 H 5.327243 2.098665 1.065860 3.016730 1.824528 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 -0.476129 -0.334822 0.061481 2 6 0 0.590554 0.794432 0.023538 3 1 0 -0.269245 -1.021344 0.867048 4 1 0 -0.454736 -0.874005 -0.874455 5 1 0 0.299122 1.477228 -0.764565 6 1 0 0.550489 1.339305 0.960294 7 6 0 -1.878807 0.225558 0.273143 8 6 0 -2.963912 -0.328708 -0.224176 9 1 0 -1.966755 1.117885 0.863925 10 1 0 -3.934490 0.092177 -0.046283 11 1 0 -2.902845 -1.216443 -0.823375 12 6 0 2.060314 0.398179 -0.240903 13 6 0 2.685320 -0.707582 0.115157 14 1 0 2.643049 1.134653 -0.760539 15 1 0 3.722925 -0.836485 -0.123428 16 1 0 2.208438 -1.495309 0.651933 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7960967 1.4249659 1.3358237 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3076919552 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.685300785 A.U. after 13 cycles Convg = 0.1933D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000370507 -0.006858571 -0.001831804 2 6 0.008884179 0.000829520 0.003748584 3 1 0.004757626 0.003156935 -0.002694991 4 1 0.002545256 0.002930514 0.000506452 5 1 -0.001210343 -0.002761744 -0.000979798 6 1 -0.000567763 -0.002094050 -0.001181845 7 6 0.004527966 0.000342699 0.003492488 8 6 0.001478422 -0.003222598 -0.002025105 9 1 0.001127238 -0.000771725 -0.002869670 10 1 -0.000524095 0.002058495 0.001391583 11 1 -0.002578997 0.001243072 0.002015643 12 6 -0.008114966 0.007360736 -0.000835795 13 6 -0.006429236 -0.006416319 0.001406176 14 1 -0.003374297 -0.003958885 0.001140991 15 1 0.001120938 0.002216597 -0.000647862 16 1 -0.001271421 0.005945324 -0.000635048 ------------------------------------------------------------------- Cartesian Forces: Max 0.008884179 RMS 0.003450160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018066537 RMS 0.004207054 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= -8.93D-03 DEPred=-1.56D-02 R= 5.71D-01 SS= 1.41D+00 RLast= 3.49D-01 DXNew= 5.0454D-01 1.0455D+00 Trust test= 5.71D-01 RLast= 3.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00242 0.01238 0.01239 Eigenvalues --- 0.02679 0.02681 0.02682 0.02685 0.03483 Eigenvalues --- 0.04117 0.05271 0.05361 0.09115 0.10033 Eigenvalues --- 0.12638 0.13315 0.15111 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16099 0.21171 0.22007 Eigenvalues --- 0.22028 0.25830 0.28333 0.28519 0.34737 Eigenvalues --- 0.36432 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38662 Eigenvalues --- 0.52799 0.54526 RFO step: Lambda=-3.50642964D-03 EMin= 2.35980370D-03 Quartic linear search produced a step of -0.22375. Iteration 1 RMS(Cart)= 0.09315108 RMS(Int)= 0.00289772 Iteration 2 RMS(Cart)= 0.00450972 RMS(Int)= 0.00013610 Iteration 3 RMS(Cart)= 0.00001502 RMS(Int)= 0.00013582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93636 -0.00660 -0.00586 -0.00898 -0.01484 2.92152 R2 2.03797 0.00521 -0.00357 0.01629 0.01272 2.05069 R3 2.04156 0.00198 -0.00438 0.01085 0.00648 2.04804 R4 2.88227 -0.00404 0.00624 -0.02020 -0.01396 2.86831 R5 2.04601 0.00166 -0.00537 0.01172 0.00634 2.05236 R6 2.04929 0.00186 -0.00610 0.01326 0.00715 2.05644 R7 2.91970 -0.01807 -0.00213 -0.04542 -0.04755 2.87215 R8 2.48698 0.00187 0.01655 -0.02367 -0.00711 2.47986 R9 2.02915 0.00199 -0.00160 0.00658 0.00498 2.03413 R10 2.02722 0.00014 -0.00117 0.00210 0.00093 2.02815 R11 2.02725 0.00130 -0.00117 0.00450 0.00333 2.03058 R12 2.49281 -0.00290 0.01525 -0.02842 -0.01317 2.47964 R13 2.02826 0.00239 -0.00140 0.00711 0.00571 2.03397 R14 2.02665 0.00073 -0.00104 0.00310 0.00207 2.02871 R15 2.01418 0.00597 0.00175 0.00963 0.01138 2.02556 A1 1.92750 -0.00088 -0.00377 -0.00778 -0.01160 1.91589 A2 1.90494 0.00076 0.00127 -0.00198 -0.00076 1.90417 A3 1.94732 -0.00323 -0.00821 0.00328 -0.00489 1.94243 A4 1.90246 -0.00161 0.00183 -0.01634 -0.01463 1.88783 A5 1.88246 0.00304 0.00630 0.01094 0.01733 1.89980 A6 1.89843 0.00197 0.00273 0.01173 0.01448 1.91291 A7 1.86639 0.00620 0.00990 0.02041 0.03053 1.89692 A8 1.89515 0.00493 0.00346 -0.00096 0.00230 1.89745 A9 2.06102 -0.01719 -0.03365 -0.01612 -0.04970 2.01131 A10 1.87755 -0.00333 0.00740 -0.00597 0.00172 1.87927 A11 1.86838 0.00524 0.00945 0.01241 0.02226 1.89064 A12 1.88794 0.00485 0.00508 -0.00884 -0.00372 1.88422 A13 2.15446 0.00345 -0.01344 0.03130 0.01783 2.17229 A14 2.04541 -0.00382 0.01096 -0.03130 -0.02037 2.02504 A15 2.08331 0.00037 0.00248 -0.00003 0.00242 2.08572 A16 2.11540 0.00116 -0.00470 0.01183 0.00713 2.12253 A17 2.10906 0.00269 -0.00328 0.01718 0.01390 2.12296 A18 2.05872 -0.00385 0.00798 -0.02900 -0.02103 2.03769 A19 2.23890 -0.00941 -0.03233 0.01394 -0.01856 2.22034 A20 2.00795 -0.00013 0.01934 -0.03387 -0.01469 1.99326 A21 2.03601 0.00955 0.01306 0.02064 0.03353 2.06954 A22 2.09336 0.00292 0.00023 0.01366 0.01378 2.10714 A23 2.14535 -0.00084 -0.01140 0.01140 -0.00012 2.14523 A24 2.04438 -0.00207 0.01119 -0.02473 -0.01365 2.03073 D1 -3.08724 -0.00159 -0.01216 -0.06248 -0.07463 3.12131 D2 -1.06596 0.00021 0.00420 -0.05930 -0.05503 -1.12099 D3 1.09004 -0.00193 -0.00959 -0.08437 -0.09385 0.99619 D4 1.10478 0.00045 -0.01288 -0.03634 -0.04932 1.05546 D5 3.12607 0.00225 0.00347 -0.03316 -0.02972 3.09635 D6 -1.00112 0.00011 -0.01031 -0.05823 -0.06854 -1.06966 D7 -0.99373 -0.00047 -0.01196 -0.05174 -0.06379 -1.05752 D8 1.02756 0.00133 0.00440 -0.04856 -0.04418 0.98337 D9 -3.09964 -0.00081 -0.00939 -0.07363 -0.08300 3.10055 D10 2.58833 -0.00021 0.00664 -0.04958 -0.04299 2.54533 D11 -0.55659 -0.00054 0.00738 -0.06459 -0.05720 -0.61379 D12 -1.57501 -0.00129 0.00094 -0.04997 -0.04903 -1.62405 D13 1.56325 -0.00162 0.00169 -0.06498 -0.06324 1.50001 D14 0.48599 -0.00043 0.00841 -0.05690 -0.04852 0.43748 D15 -2.65893 -0.00077 0.00916 -0.07191 -0.06272 -2.72165 D16 -0.57227 0.00180 0.01089 0.14557 0.15614 -0.41614 D17 2.59756 0.00136 0.00457 0.11340 0.11805 2.71561 D18 -2.67715 0.00098 0.01324 0.11956 0.13251 -2.54464 D19 0.49268 0.00055 0.00692 0.08738 0.09442 0.58710 D20 1.58732 -0.00023 -0.00370 0.12456 0.12087 1.70819 D21 -1.52603 -0.00067 -0.01002 0.09238 0.08278 -1.44325 D22 3.13324 -0.00065 0.00187 -0.01960 -0.01778 3.11547 D23 -0.01096 -0.00049 0.00245 -0.01538 -0.01297 -0.02393 D24 -0.00495 -0.00030 0.00111 -0.00422 -0.00307 -0.00802 D25 3.13403 -0.00015 0.00169 0.00000 0.00173 3.13576 D26 -3.11982 -0.00015 -0.00487 -0.01625 -0.02141 -3.14123 D27 0.00679 0.00086 -0.00152 0.01033 0.00851 0.01530 D28 -0.00685 0.00015 0.00153 0.01562 0.01745 0.01060 D29 3.11976 0.00116 0.00489 0.04219 0.04737 -3.11606 Item Value Threshold Converged? Maximum Force 0.018067 0.000450 NO RMS Force 0.004207 0.000300 NO Maximum Displacement 0.304507 0.001800 NO RMS Displacement 0.092611 0.001200 NO Predicted change in Energy=-2.177236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347654 0.685937 0.233754 2 6 0 0.340145 -0.667632 -0.057628 3 1 0 -0.021324 1.426650 -0.489061 4 1 0 -0.057065 1.026173 1.220855 5 1 0 0.017523 -1.389296 0.687117 6 1 0 0.008294 -1.025722 -1.030188 7 6 0 -1.858812 0.563087 0.161884 8 6 0 -2.695301 1.236388 0.916237 9 1 0 -2.242646 -0.118298 -0.577751 10 1 0 -3.758112 1.131031 0.810381 11 1 0 -2.349717 1.921418 1.668520 12 6 0 1.859644 -0.634362 -0.064024 13 6 0 2.629791 0.405123 -0.283412 14 1 0 2.322711 -1.582898 0.146540 15 1 0 3.698907 0.309785 -0.263160 16 1 0 2.243152 1.385958 -0.476812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546001 0.000000 3 H 1.085176 2.168596 0.000000 4 H 1.083777 2.158998 1.756552 0.000000 5 H 2.155339 1.086062 3.051959 2.474860 0.000000 6 H 2.157318 1.088222 2.511538 3.046595 1.755394 7 C 1.517846 2.529480 2.132096 2.140599 2.758316 8 C 2.506038 3.713171 3.026750 2.664071 3.782345 9 H 2.212765 2.691302 2.707213 3.053124 2.885081 10 H 3.487381 4.558984 3.967307 3.725216 4.541218 11 H 2.755581 4.113165 3.212689 2.501624 4.186622 12 C 2.589214 1.519877 2.822493 2.842898 2.127804 13 C 3.035045 2.538555 2.848547 3.141293 3.314485 14 H 3.505149 2.193163 3.867282 3.691171 2.375626 15 H 4.094273 3.504121 3.890827 4.101566 4.164432 16 H 2.776186 2.830968 2.264874 2.881409 3.743019 6 7 8 9 10 6 H 0.000000 7 C 2.726066 0.000000 8 C 4.026803 1.312286 0.000000 9 H 2.468775 1.076418 2.066899 0.000000 10 H 4.714349 2.085772 1.073252 2.405072 0.000000 11 H 4.639922 2.087104 1.074535 3.036057 1.828849 12 C 2.124648 3.913035 5.020772 4.166416 5.953182 13 C 3.078512 4.513403 5.521483 4.909302 6.521398 14 H 2.655496 4.700067 5.807001 4.848932 6.691973 15 H 3.999066 5.579702 6.567760 5.965256 7.578526 16 H 3.334219 4.232158 5.133349 4.732373 6.143046 11 12 13 14 15 11 H 0.000000 12 C 5.220388 0.000000 13 C 5.559199 1.312169 0.000000 14 H 6.035582 1.076331 2.057033 0.000000 15 H 6.550924 2.077007 1.073549 2.375714 0.000000 16 H 5.097412 2.097419 1.071882 3.034634 1.822915 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 -0.431521 -0.315839 0.045491 2 6 0 0.596682 0.836867 -0.019202 3 1 0 -0.170432 -0.995943 0.849792 4 1 0 -0.404013 -0.868335 -0.886476 5 1 0 0.330858 1.494478 -0.841647 6 1 0 0.531442 1.414997 0.900437 7 6 0 -1.835094 0.210281 0.284318 8 6 0 -2.924121 -0.326684 -0.213463 9 1 0 -1.913595 1.074133 0.921712 10 1 0 -3.897262 0.069906 0.004672 11 1 0 -2.885233 -1.185878 -0.857588 12 6 0 2.042899 0.405907 -0.200184 13 6 0 2.571047 -0.753121 0.115253 14 1 0 2.673979 1.154830 -0.646660 15 1 0 3.612449 -0.947070 -0.059028 16 1 0 2.002451 -1.555578 0.541508 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3117725 1.4914387 1.3853400 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2449078818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688041557 A.U. after 11 cycles Convg = 0.6879D-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 -0.001490895 -0.003483328 0.000115172 2 6 0.003006496 0.002552310 -0.000587768 3 1 0.000324179 -0.000577475 -0.000533581 4 1 0.000871341 0.001691913 -0.000897872 5 1 -0.001027159 0.000212397 -0.001644704 6 1 -0.001110980 -0.001822865 0.001264256 7 6 0.004702565 -0.001179565 -0.002407707 8 6 -0.002815409 0.001278999 0.002924226 9 1 0.000400261 0.000570093 -0.001168376 10 1 -0.000155448 0.000422173 0.000733673 11 1 -0.000907468 0.000211565 0.000433073 12 6 -0.004831033 -0.004560796 0.004356080 13 6 0.002636424 0.003632670 0.000635685 14 1 0.000168455 -0.000659501 -0.001922855 15 1 0.000073103 0.000997716 -0.000693338 16 1 0.000155567 0.000713694 -0.000605963 ------------------------------------------------------------------- Cartesian Forces: Max 0.004831033 RMS 0.001971951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006026072 RMS 0.001346970 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= -2.74D-03 DEPred=-2.18D-03 R= 1.26D+00 SS= 1.41D+00 RLast= 3.97D-01 DXNew= 8.4853D-01 1.1912D+00 Trust test= 1.26D+00 RLast= 3.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00238 0.00245 0.01254 0.01301 Eigenvalues --- 0.02678 0.02681 0.02682 0.02746 0.03773 Eigenvalues --- 0.04106 0.05277 0.05389 0.09013 0.09651 Eigenvalues --- 0.12617 0.13025 0.15366 0.15999 0.16000 Eigenvalues --- 0.16000 0.16036 0.16339 0.21299 0.22004 Eigenvalues --- 0.22199 0.24543 0.28218 0.28540 0.31071 Eigenvalues --- 0.37081 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37260 0.37840 Eigenvalues --- 0.53963 0.57751 RFO step: Lambda=-2.07140613D-03 EMin= 1.91962337D-03 Quartic linear search produced a step of 0.19728. Iteration 1 RMS(Cart)= 0.10937844 RMS(Int)= 0.00392603 Iteration 2 RMS(Cart)= 0.00700544 RMS(Int)= 0.00008624 Iteration 3 RMS(Cart)= 0.00001909 RMS(Int)= 0.00008541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92152 -0.00150 -0.00293 -0.00475 -0.00768 2.91384 R2 2.05069 0.00006 0.00251 0.00093 0.00344 2.05412 R3 2.04804 -0.00005 0.00128 0.00071 0.00199 2.05003 R4 2.86831 -0.00135 -0.00275 -0.00641 -0.00917 2.85915 R5 2.05236 -0.00096 0.00125 -0.00179 -0.00054 2.05182 R6 2.05644 -0.00019 0.00141 0.00064 0.00205 2.05849 R7 2.87215 -0.00180 -0.00938 -0.00676 -0.01614 2.85601 R8 2.47986 0.00581 -0.00140 0.00857 0.00717 2.48703 R9 2.03413 0.00030 0.00098 0.00122 0.00220 2.03633 R10 2.02815 0.00004 0.00018 0.00035 0.00053 2.02868 R11 2.03058 0.00015 0.00066 0.00067 0.00133 2.03191 R12 2.47964 0.00603 -0.00260 0.00923 0.00664 2.48628 R13 2.03397 0.00028 0.00113 0.00112 0.00224 2.03622 R14 2.02871 -0.00003 0.00041 0.00012 0.00053 2.02925 R15 2.02556 0.00071 0.00225 0.00182 0.00406 2.02963 A1 1.91589 -0.00054 -0.00229 -0.00535 -0.00766 1.90824 A2 1.90417 -0.00013 -0.00015 0.00139 0.00115 1.90532 A3 1.94243 0.00099 -0.00096 0.00862 0.00763 1.95006 A4 1.88783 -0.00030 -0.00289 -0.00929 -0.01223 1.87560 A5 1.89980 -0.00009 0.00342 -0.00101 0.00243 1.90223 A6 1.91291 0.00003 0.00286 0.00513 0.00794 1.92086 A7 1.89692 0.00082 0.00602 -0.00039 0.00573 1.90264 A8 1.89745 0.00077 0.00045 0.00489 0.00524 1.90269 A9 2.01131 -0.00280 -0.00981 -0.00491 -0.01470 1.99661 A10 1.87927 -0.00150 0.00034 -0.02041 -0.02012 1.85915 A11 1.89064 0.00111 0.00439 0.00460 0.00911 1.89974 A12 1.88422 0.00161 -0.00073 0.01475 0.01391 1.89812 A13 2.17229 0.00108 0.00352 0.00789 0.01139 2.18368 A14 2.02504 -0.00113 -0.00402 -0.00861 -0.01265 2.01239 A15 2.08572 0.00005 0.00048 0.00091 0.00136 2.08709 A16 2.12253 0.00045 0.00141 0.00390 0.00529 2.12782 A17 2.12296 0.00080 0.00274 0.00601 0.00874 2.13170 A18 2.03769 -0.00125 -0.00415 -0.00989 -0.01405 2.02364 A19 2.22034 -0.00233 -0.00366 -0.00577 -0.00979 2.21056 A20 1.99326 0.00122 -0.00290 0.00287 -0.00038 1.99288 A21 2.06954 0.00112 0.00661 0.00335 0.00962 2.07916 A22 2.10714 0.00122 0.00272 0.00840 0.01100 2.11814 A23 2.14523 -0.00015 -0.00002 0.00097 0.00083 2.14606 A24 2.03073 -0.00106 -0.00269 -0.00899 -0.01179 2.01893 D1 3.12131 0.00029 -0.01472 0.07725 0.06251 -3.09937 D2 -1.12099 -0.00062 -0.01086 0.05542 0.04457 -1.07641 D3 0.99619 0.00015 -0.01852 0.07493 0.05648 1.05267 D4 1.05546 0.00105 -0.00973 0.09084 0.08107 1.13653 D5 3.09635 0.00014 -0.00586 0.06901 0.06313 -3.12370 D6 -1.06966 0.00091 -0.01352 0.08853 0.07504 -0.99462 D7 -1.05752 0.00046 -0.01258 0.07800 0.06538 -0.99214 D8 0.98337 -0.00045 -0.00872 0.05617 0.04744 1.03081 D9 3.10055 0.00032 -0.01638 0.07569 0.05935 -3.12329 D10 2.54533 -0.00071 -0.00848 -0.18724 -0.19570 2.34964 D11 -0.61379 -0.00056 -0.01128 -0.17475 -0.18602 -0.79981 D12 -1.62405 -0.00082 -0.00967 -0.18912 -0.19878 -1.82283 D13 1.50001 -0.00067 -0.01248 -0.17662 -0.18910 1.31091 D14 0.43748 -0.00121 -0.00957 -0.19797 -0.20756 0.22992 D15 -2.72165 -0.00106 -0.01237 -0.18547 -0.19788 -2.91953 D16 -0.41614 0.00018 0.03080 0.09783 0.12861 -0.28752 D17 2.71561 0.00089 0.02329 0.15277 0.17600 2.89160 D18 -2.54464 0.00018 0.02614 0.09819 0.12438 -2.42026 D19 0.58710 0.00089 0.01863 0.15313 0.17177 0.75887 D20 1.70819 0.00051 0.02385 0.11198 0.13586 1.84405 D21 -1.44325 0.00122 0.01633 0.16692 0.18325 -1.26000 D22 3.11547 0.00023 -0.00351 0.01274 0.00924 3.12471 D23 -0.02393 -0.00004 -0.00256 0.00245 -0.00010 -0.02403 D24 -0.00802 0.00008 -0.00061 -0.00008 -0.00070 -0.00872 D25 3.13576 -0.00018 0.00034 -0.01037 -0.01004 3.12572 D26 -3.14123 0.00079 -0.00422 0.04458 0.04037 -3.10085 D27 0.01530 -0.00002 0.00168 0.01257 0.01427 0.02957 D28 0.01060 0.00005 0.00344 -0.01248 -0.00906 0.00154 D29 -3.11606 -0.00076 0.00935 -0.04449 -0.03516 3.13196 Item Value Threshold Converged? Maximum Force 0.006026 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.384611 0.001800 NO RMS Displacement 0.109973 0.001200 NO Predicted change in Energy=-1.591982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.341630 0.701949 0.119152 2 6 0 0.328873 -0.676010 -0.051811 3 1 0 -0.032840 1.355617 -0.692589 4 1 0 -0.001383 1.151049 1.046190 5 1 0 -0.016267 -1.337636 0.736887 6 1 0 -0.000329 -1.116712 -0.992022 7 6 0 -1.850811 0.594582 0.117868 8 6 0 -2.653441 1.198218 0.968437 9 1 0 -2.267635 -0.026921 -0.657486 10 1 0 -3.720706 1.097746 0.910776 11 1 0 -2.281474 1.815855 1.766124 12 6 0 1.839710 -0.641637 -0.033954 13 6 0 2.603203 0.418002 -0.192888 14 1 0 2.301752 -1.606962 0.091391 15 1 0 3.674090 0.339006 -0.201409 16 1 0 2.208425 1.407197 -0.331414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541939 0.000000 3 H 1.086994 2.160774 0.000000 4 H 1.084831 2.157040 1.751054 0.000000 5 H 2.155774 1.085778 3.049145 2.507875 0.000000 6 H 2.158407 1.089306 2.490608 3.049106 1.743040 7 C 1.512996 2.528679 2.130970 2.142854 2.735361 8 C 2.512377 3.667129 3.106660 2.653618 3.665905 9 H 2.200889 2.744087 2.628109 3.070183 2.954811 10 H 3.493061 4.524585 4.029594 3.722169 4.436687 11 H 2.777823 4.040816 3.363547 2.481752 4.016839 12 C 2.566498 1.511334 2.815896 2.787482 2.126797 13 C 2.974901 2.527715 2.842102 2.975994 3.287608 14 H 3.509888 2.186191 3.852509 3.717888 2.421243 15 H 4.044811 3.499017 3.875060 3.965478 4.160560 16 H 2.683872 2.819690 2.270766 2.616612 3.691156 6 7 8 9 10 6 H 0.000000 7 C 2.754027 0.000000 8 C 4.030051 1.316078 0.000000 9 H 2.537762 1.077582 2.072062 0.000000 10 H 4.729236 2.092459 1.073533 2.415727 0.000000 11 H 4.627196 2.096122 1.075239 3.044651 1.821727 12 C 2.128223 3.895027 4.957648 4.199638 5.902220 13 C 3.126074 4.468332 5.439644 4.913132 6.455381 14 H 2.591082 4.700136 5.761267 4.892510 6.652582 15 H 4.030575 5.540017 6.491875 5.970428 7.516359 16 H 3.418350 4.164084 5.036967 4.711490 6.065756 11 12 13 14 15 11 H 0.000000 12 C 5.124813 0.000000 13 C 5.445346 1.315680 0.000000 14 H 5.960400 1.077519 2.066922 0.000000 15 H 6.443680 2.086780 1.073831 2.399132 0.000000 16 H 4.972511 2.102892 1.074033 3.045099 1.818270 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 -0.409364 -0.311702 0.165134 2 6 0 0.585422 0.848897 -0.037314 3 1 0 -0.133822 -0.870641 1.055764 4 1 0 -0.341824 -0.990000 -0.678790 5 1 0 0.280731 1.428999 -0.903086 6 1 0 0.528655 1.518632 0.819902 7 6 0 -1.829438 0.187766 0.317050 8 6 0 -2.880389 -0.322770 -0.288686 9 1 0 -1.954714 1.023153 0.986090 10 1 0 -3.869516 0.063686 -0.131359 11 1 0 -2.800846 -1.146598 -0.975068 12 6 0 2.021539 0.415328 -0.220940 13 6 0 2.529555 -0.763010 0.069671 14 1 0 2.670722 1.187389 -0.599794 15 1 0 3.575300 -0.968560 -0.061783 16 1 0 1.941352 -1.573113 0.458638 --------------------------------------------------------------------- Rotational constants (GHZ): 11.8265984 1.5236416 1.4163747 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.9036582999 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689680476 A.U. after 11 cycles Convg = 0.5876D-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 -0.001267643 0.001199943 0.001319671 2 6 -0.001642997 0.001090433 0.000996618 3 1 -0.000595553 -0.001163880 -0.000356662 4 1 -0.000626954 0.000373253 -0.000586824 5 1 -0.000316990 0.000577458 0.000375510 6 1 0.000717426 -0.000267727 0.000695533 7 6 0.000850026 -0.000416897 -0.000791948 8 6 0.000026406 -0.000577857 0.001674039 9 1 -0.000297867 0.001218665 -0.000471472 10 1 0.000133678 -0.000411210 -0.000406824 11 1 0.000504825 -0.000026630 -0.000796589 12 6 0.000725740 -0.003028251 -0.002721254 13 6 0.001305512 0.001930437 -0.000094895 14 1 0.000651735 0.000963969 -0.000169099 15 1 -0.000287763 -0.000359123 0.000866819 16 1 0.000120419 -0.001102582 0.000467377 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028251 RMS 0.001000669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003210359 RMS 0.000787541 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= -1.64D-03 DEPred=-1.59D-03 R= 1.03D+00 SS= 1.41D+00 RLast= 6.45D-01 DXNew= 1.4270D+00 1.9361D+00 Trust test= 1.03D+00 RLast= 6.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00228 0.00254 0.01264 0.01536 Eigenvalues --- 0.02680 0.02682 0.02709 0.02931 0.03841 Eigenvalues --- 0.04025 0.05303 0.05449 0.09089 0.09580 Eigenvalues --- 0.12678 0.13018 0.15879 0.16000 0.16000 Eigenvalues --- 0.16007 0.16033 0.16358 0.21731 0.22000 Eigenvalues --- 0.22373 0.25687 0.28053 0.28553 0.33800 Eigenvalues --- 0.37111 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37376 0.39422 Eigenvalues --- 0.54320 0.57107 RFO step: Lambda=-1.37869511D-03 EMin= 1.17433137D-03 Quartic linear search produced a step of 0.49380. Iteration 1 RMS(Cart)= 0.11429711 RMS(Int)= 0.01726129 Iteration 2 RMS(Cart)= 0.02471760 RMS(Int)= 0.00028905 Iteration 3 RMS(Cart)= 0.00036842 RMS(Int)= 0.00011174 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91384 0.00068 -0.00379 0.00187 -0.00192 2.91192 R2 2.05412 -0.00060 0.00170 0.00000 0.00170 2.05582 R3 2.05003 -0.00054 0.00098 -0.00049 0.00050 2.05053 R4 2.85915 -0.00120 -0.00453 -0.00724 -0.01177 2.84738 R5 2.05182 0.00002 -0.00026 0.00152 0.00126 2.05308 R6 2.05849 -0.00071 0.00101 -0.00074 0.00027 2.05876 R7 2.85601 0.00246 -0.00797 0.00494 -0.00304 2.85297 R8 2.48703 -0.00057 0.00354 -0.00426 -0.00072 2.48631 R9 2.03633 -0.00025 0.00109 -0.00005 0.00104 2.03737 R10 2.02868 -0.00007 0.00026 0.00000 0.00026 2.02894 R11 2.03191 -0.00043 0.00066 -0.00087 -0.00021 2.03169 R12 2.48628 0.00089 0.00328 -0.00165 0.00163 2.48790 R13 2.03622 -0.00060 0.00111 -0.00112 -0.00001 2.03620 R14 2.02925 -0.00027 0.00026 -0.00049 -0.00023 2.02901 R15 2.02963 -0.00112 0.00201 -0.00246 -0.00045 2.02917 A1 1.90824 0.00009 -0.00378 -0.00131 -0.00510 1.90313 A2 1.90532 0.00046 0.00057 0.00494 0.00546 1.91078 A3 1.95006 -0.00059 0.00377 -0.00478 -0.00104 1.94902 A4 1.87560 0.00016 -0.00604 0.00453 -0.00151 1.87409 A5 1.90223 -0.00003 0.00120 -0.00256 -0.00136 1.90088 A6 1.92086 -0.00008 0.00392 -0.00048 0.00341 1.92426 A7 1.90264 -0.00122 0.00283 -0.00391 -0.00112 1.90152 A8 1.90269 -0.00054 0.00259 -0.00166 0.00095 1.90364 A9 1.99661 0.00321 -0.00726 0.01675 0.00948 2.00610 A10 1.85915 0.00047 -0.00994 -0.00218 -0.01212 1.84703 A11 1.89974 -0.00068 0.00450 0.00036 0.00483 1.90458 A12 1.89812 -0.00140 0.00687 -0.01061 -0.00374 1.89438 A13 2.18368 -0.00096 0.00563 -0.00177 0.00385 2.18753 A14 2.01239 0.00084 -0.00625 0.00183 -0.00443 2.00796 A15 2.08709 0.00012 0.00067 -0.00007 0.00059 2.08768 A16 2.12782 -0.00030 0.00261 -0.00095 0.00164 2.12947 A17 2.13170 -0.00057 0.00432 -0.00239 0.00191 2.13361 A18 2.02364 0.00088 -0.00694 0.00342 -0.00353 2.02011 A19 2.21056 0.00090 -0.00483 0.00706 0.00174 2.21229 A20 1.99288 0.00058 -0.00019 0.00171 0.00104 1.99391 A21 2.07916 -0.00146 0.00475 -0.00650 -0.00224 2.07693 A22 2.11814 -0.00045 0.00543 -0.00191 0.00333 2.12147 A23 2.14606 -0.00009 0.00041 0.00076 0.00098 2.14704 A24 2.01893 0.00055 -0.00582 0.00156 -0.00445 2.01448 D1 -3.09937 0.00061 0.03087 0.00089 0.03176 -3.06761 D2 -1.07641 0.00020 0.02201 -0.00478 0.01723 -1.05918 D3 1.05267 0.00019 0.02789 -0.00822 0.01968 1.07234 D4 1.13653 0.00009 0.04003 -0.00665 0.03338 1.16992 D5 -3.12370 -0.00032 0.03117 -0.01231 0.01886 -3.10484 D6 -0.99462 -0.00033 0.03705 -0.01576 0.02130 -0.97332 D7 -0.99214 0.00026 0.03228 -0.00629 0.02599 -0.96615 D8 1.03081 -0.00015 0.02342 -0.01195 0.01147 1.04227 D9 -3.12329 -0.00016 0.02930 -0.01540 0.01391 -3.10939 D10 2.34964 -0.00050 -0.09664 -0.15131 -0.24793 2.10171 D11 -0.79981 -0.00049 -0.09186 -0.15315 -0.24501 -1.04482 D12 -1.82283 -0.00078 -0.09816 -0.15773 -0.25587 -2.07870 D13 1.31091 -0.00077 -0.09338 -0.15957 -0.25295 1.05796 D14 0.22992 -0.00064 -0.10249 -0.15404 -0.25654 -0.02662 D15 -2.91953 -0.00063 -0.09771 -0.15588 -0.25361 3.11005 D16 -0.28752 0.00076 0.06351 0.16841 0.23199 -0.05554 D17 2.89160 0.00004 0.08691 0.09662 0.18351 3.07512 D18 -2.42026 0.00065 0.06142 0.16167 0.22313 -2.19713 D19 0.75887 -0.00008 0.08482 0.08988 0.17465 0.93352 D20 1.84405 0.00122 0.06709 0.16981 0.23693 2.08098 D21 -1.26000 0.00049 0.09049 0.09802 0.18845 -1.07155 D22 3.12471 0.00009 0.00456 0.00040 0.00497 3.12968 D23 -0.02403 0.00038 -0.00005 0.01430 0.01426 -0.00977 D24 -0.00872 0.00007 -0.00034 0.00230 0.00194 -0.00678 D25 3.12572 0.00037 -0.00496 0.01621 0.01124 3.13696 D26 -3.10085 -0.00110 0.01994 -0.06830 -0.04830 3.13404 D27 0.02957 -0.00014 0.00705 -0.02242 -0.01532 0.01426 D28 0.00154 -0.00029 -0.00447 0.00684 0.00231 0.00385 D29 3.13196 0.00066 -0.01736 0.05272 0.03529 -3.11593 Item Value Threshold Converged? Maximum Force 0.003210 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.410977 0.001800 NO RMS Displacement 0.134367 0.001200 NO Predicted change in Energy=-1.312569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.350743 0.731968 -0.006065 2 6 0 0.312499 -0.658766 -0.026198 3 1 0 -0.074086 1.270250 -0.910068 4 1 0 0.026241 1.300460 0.837812 5 1 0 -0.024348 -1.222833 0.839088 6 1 0 -0.042243 -1.209738 -0.896535 7 6 0 -1.852597 0.631239 0.062052 8 6 0 -2.606035 1.128985 1.018941 9 1 0 -2.312538 0.105603 -0.759243 10 1 0 -3.675515 1.034800 1.008352 11 1 0 -2.192030 1.656783 1.859133 12 6 0 1.821968 -0.643934 -0.049936 13 6 0 2.598491 0.417324 -0.113391 14 1 0 2.274877 -1.620288 0.001405 15 1 0 3.668705 0.330919 -0.118585 16 1 0 2.216891 1.420571 -0.143512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540920 0.000000 3 H 1.087892 2.156798 0.000000 4 H 1.085094 2.160329 1.751017 0.000000 5 H 2.154545 1.086442 3.045896 2.523800 0.000000 6 H 2.158316 1.089449 2.480229 3.051842 1.735765 7 C 1.506769 2.521813 2.125195 2.140021 2.717326 8 C 2.508905 3.578577 3.186189 2.644067 3.496928 9 H 2.192773 2.830625 2.527809 3.073785 3.091152 10 H 3.489249 4.454516 4.087305 3.715192 4.296112 11 H 2.779314 3.897295 3.507644 2.467952 3.745868 12 C 2.572100 1.509728 2.828241 2.791666 2.129406 13 C 2.967912 2.528108 2.916307 2.881179 3.236760 14 H 3.525201 2.185455 3.834531 3.779777 2.479137 15 H 4.040972 3.500304 3.939196 3.888733 4.119456 16 H 2.661918 2.822075 2.420491 2.403408 3.602254 6 7 8 9 10 6 H 0.000000 7 C 2.754172 0.000000 8 C 3.963799 1.315697 0.000000 9 H 2.627396 1.078131 2.072533 0.000000 10 H 4.676239 2.093174 1.073671 2.417748 0.000000 11 H 4.520203 2.096773 1.075125 3.045748 1.819731 12 C 2.124181 3.891148 4.888042 4.261345 5.844693 13 C 3.199081 4.459677 5.373615 4.963115 6.403338 14 H 2.518709 4.702031 5.693610 4.960007 6.593224 15 H 4.092672 5.532412 6.426759 6.019674 7.463444 16 H 3.548133 4.150425 4.969601 4.756468 6.016315 11 12 13 14 15 11 H 0.000000 12 C 5.004999 0.000000 13 C 5.326932 1.316542 0.000000 14 H 5.843254 1.077511 2.066341 0.000000 15 H 6.325938 2.089375 1.073708 2.400909 0.000000 16 H 4.848192 2.104020 1.073793 3.044863 1.815413 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 -0.404015 -0.312944 0.293115 2 6 0 0.554895 0.835900 -0.074422 3 1 0 -0.119593 -0.716235 1.262635 4 1 0 -0.304623 -1.113436 -0.432670 5 1 0 0.224638 1.286688 -1.006128 6 1 0 0.477011 1.619272 0.678679 7 6 0 -1.834398 0.155998 0.359803 8 6 0 -2.822491 -0.308432 -0.374387 9 1 0 -2.026849 0.932891 1.082137 10 1 0 -3.826651 0.058340 -0.274836 11 1 0 -2.677633 -1.079239 -1.109755 12 6 0 2.005302 0.437560 -0.204513 13 6 0 2.518115 -0.754169 0.019291 14 1 0 2.656002 1.234535 -0.524596 15 1 0 3.566829 -0.947175 -0.106388 16 1 0 1.926425 -1.599123 0.317598 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4167390 1.5447529 1.4462608 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3409004196 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690703503 A.U. after 12 cycles Convg = 0.4092D-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 0.002005222 0.003305968 0.000404069 2 6 -0.002945519 -0.001789077 -0.001431866 3 1 0.000240549 -0.000943600 0.000534853 4 1 -0.001314355 -0.000610665 0.000051355 5 1 0.000814898 0.000833006 0.001034774 6 1 0.000474098 0.000688484 0.000220429 7 6 -0.001473194 -0.000957148 -0.001805589 8 6 -0.000514790 0.000421273 0.001721239 9 1 -0.000313178 0.000535042 0.000593896 10 1 0.000206237 -0.000796508 -0.000547416 11 1 0.000907496 -0.000040525 -0.000835227 12 6 0.001805487 -0.000724893 0.000941179 13 6 0.000654752 0.001617608 0.001525378 14 1 0.000168477 0.000599478 -0.001093315 15 1 -0.000259934 -0.001057522 -0.000339627 16 1 -0.000456246 -0.001080922 -0.000974132 ------------------------------------------------------------------- Cartesian Forces: Max 0.003305968 RMS 0.001152854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001904924 RMS 0.000703401 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= -1.02D-03 DEPred=-1.31D-03 R= 7.79D-01 SS= 1.41D+00 RLast= 8.06D-01 DXNew= 2.4000D+00 2.4185D+00 Trust test= 7.79D-01 RLast= 8.06D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00150 0.00227 0.00326 0.01266 0.01599 Eigenvalues --- 0.02680 0.02682 0.02687 0.03170 0.03846 Eigenvalues --- 0.04044 0.05289 0.05458 0.09087 0.09682 Eigenvalues --- 0.12692 0.13080 0.15893 0.15999 0.16000 Eigenvalues --- 0.16004 0.16032 0.16270 0.21621 0.21944 Eigenvalues --- 0.22346 0.25404 0.28264 0.28552 0.32748 Eigenvalues --- 0.37050 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37352 0.38284 Eigenvalues --- 0.54205 0.57136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.58029689D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07931 -0.07931 Iteration 1 RMS(Cart)= 0.08596416 RMS(Int)= 0.00273126 Iteration 2 RMS(Cart)= 0.00493699 RMS(Int)= 0.00005819 Iteration 3 RMS(Cart)= 0.00001188 RMS(Int)= 0.00005786 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005786 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91192 0.00094 -0.00015 0.00253 0.00238 2.91430 R2 2.05582 -0.00085 0.00013 -0.00116 -0.00103 2.05479 R3 2.05053 -0.00074 0.00004 -0.00141 -0.00137 2.04916 R4 2.84738 0.00120 -0.00093 0.00138 0.00044 2.84782 R5 2.05308 0.00014 0.00010 0.00128 0.00138 2.05446 R6 2.05876 -0.00068 0.00002 -0.00115 -0.00113 2.05763 R7 2.85297 0.00190 -0.00024 0.00358 0.00334 2.85631 R8 2.48631 -0.00025 -0.00006 -0.00174 -0.00180 2.48451 R9 2.03737 -0.00058 0.00008 -0.00110 -0.00102 2.03636 R10 2.02894 -0.00013 0.00002 -0.00022 -0.00020 2.02875 R11 2.03169 -0.00032 -0.00002 -0.00069 -0.00070 2.03099 R12 2.48790 -0.00047 0.00013 -0.00215 -0.00202 2.48588 R13 2.03620 -0.00052 0.00000 -0.00107 -0.00107 2.03514 R14 2.02901 -0.00017 -0.00002 -0.00035 -0.00036 2.02865 R15 2.02917 -0.00082 -0.00004 -0.00175 -0.00179 2.02739 A1 1.90313 -0.00006 -0.00040 -0.00188 -0.00228 1.90085 A2 1.91078 0.00075 0.00043 0.00369 0.00409 1.91487 A3 1.94902 -0.00147 -0.00008 -0.00931 -0.00941 1.93962 A4 1.87409 0.00017 -0.00012 0.00661 0.00649 1.88058 A5 1.90088 0.00084 -0.00011 0.00645 0.00633 1.90720 A6 1.92426 -0.00017 0.00027 -0.00489 -0.00463 1.91964 A7 1.90152 -0.00065 -0.00009 -0.00387 -0.00396 1.89757 A8 1.90364 -0.00046 0.00008 -0.00034 -0.00026 1.90337 A9 2.00610 0.00163 0.00075 0.00692 0.00768 2.01378 A10 1.84703 0.00082 -0.00096 0.00633 0.00536 1.85239 A11 1.90458 -0.00072 0.00038 -0.00503 -0.00465 1.89993 A12 1.89438 -0.00067 -0.00030 -0.00392 -0.00422 1.89016 A13 2.18753 -0.00160 0.00031 -0.00510 -0.00488 2.18266 A14 2.00796 0.00142 -0.00035 0.00523 0.00480 2.01276 A15 2.08768 0.00018 0.00005 -0.00003 -0.00007 2.08762 A16 2.12947 -0.00042 0.00013 -0.00168 -0.00155 2.12791 A17 2.13361 -0.00096 0.00015 -0.00491 -0.00476 2.12884 A18 2.02011 0.00137 -0.00028 0.00660 0.00632 2.02643 A19 2.21229 0.00051 0.00014 0.00354 0.00354 2.21583 A20 1.99391 0.00020 0.00008 -0.00031 -0.00037 1.99355 A21 2.07693 -0.00070 -0.00018 -0.00294 -0.00326 2.07367 A22 2.12147 -0.00090 0.00026 -0.00438 -0.00433 2.11714 A23 2.14704 -0.00032 0.00008 -0.00093 -0.00107 2.14597 A24 2.01448 0.00124 -0.00035 0.00603 0.00547 2.01995 D1 -3.06761 -0.00027 0.00252 -0.09584 -0.09333 3.12225 D2 -1.05918 0.00010 0.00137 -0.09061 -0.08925 -1.14843 D3 1.07234 0.00001 0.00156 -0.09115 -0.08959 0.98276 D4 1.16992 -0.00087 0.00265 -0.10482 -0.10218 1.06774 D5 -3.10484 -0.00050 0.00150 -0.09958 -0.09809 3.08025 D6 -0.97332 -0.00058 0.00169 -0.10012 -0.09843 -1.07175 D7 -0.96615 -0.00020 0.00206 -0.09494 -0.09287 -1.05902 D8 1.04227 0.00017 0.00091 -0.08970 -0.08878 0.95349 D9 -3.10939 0.00009 0.00110 -0.09024 -0.08912 3.08467 D10 2.10171 -0.00020 -0.01966 -0.12504 -0.14469 1.95702 D11 -1.04482 0.00010 -0.01943 -0.10153 -0.12093 -1.16574 D12 -2.07870 -0.00064 -0.02029 -0.12900 -0.14931 -2.22801 D13 1.05796 -0.00035 -0.02006 -0.10549 -0.12554 0.93242 D14 -0.02662 -0.00003 -0.02035 -0.11997 -0.14035 -0.16696 D15 3.11005 0.00026 -0.02011 -0.09647 -0.11658 2.99346 D16 -0.05554 -0.00023 0.01840 0.04237 0.06076 0.00523 D17 3.07512 0.00022 0.01455 0.07521 0.08978 -3.11829 D18 -2.19713 0.00001 0.01770 0.04644 0.06413 -2.13301 D19 0.93352 0.00046 0.01385 0.07928 0.09314 1.02666 D20 2.08098 -0.00022 0.01879 0.04372 0.06250 2.14347 D21 -1.07155 0.00023 0.01495 0.07656 0.09151 -0.98004 D22 3.12968 0.00052 0.00039 0.02607 0.02645 -3.12706 D23 -0.00977 0.00043 0.00113 0.02412 0.02523 0.01546 D24 -0.00678 0.00021 0.00015 0.00156 0.00173 -0.00504 D25 3.13696 0.00012 0.00089 -0.00039 0.00052 3.13748 D26 3.13404 0.00057 -0.00383 0.02752 0.02367 -3.12548 D27 0.01426 -0.00063 -0.00121 -0.01449 -0.01572 -0.00146 D28 0.00385 0.00010 0.00018 -0.00674 -0.00655 -0.00270 D29 -3.11593 -0.00110 0.00280 -0.04875 -0.04594 3.12131 Item Value Threshold Converged? Maximum Force 0.001905 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.288223 0.001800 NO RMS Displacement 0.087531 0.001200 NO Predicted change in Energy=-3.011495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.342678 0.772302 0.003124 2 6 0 0.305597 -0.626387 0.044681 3 1 0 -0.023612 1.281825 -0.902917 4 1 0 -0.002207 1.358559 0.849433 5 1 0 0.000369 -1.125395 0.961072 6 1 0 -0.090738 -1.226333 -0.772989 7 6 0 -1.846466 0.674721 0.015690 8 6 0 -2.620160 1.062645 1.005370 9 1 0 -2.287027 0.232875 -0.862879 10 1 0 -3.687827 0.957344 0.966065 11 1 0 -2.221123 1.504262 1.900266 12 6 0 1.814507 -0.643939 -0.041892 13 6 0 2.613141 0.396591 -0.141631 14 1 0 2.246079 -1.630600 -0.034043 15 1 0 3.677743 0.277874 -0.212076 16 1 0 2.253941 1.407000 -0.174022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542180 0.000000 3 H 1.087348 2.155828 0.000000 4 H 1.084370 2.163881 1.754160 0.000000 5 H 2.153277 1.087173 3.044624 2.486463 0.000000 6 H 2.158789 1.088853 2.512417 3.053156 1.739384 7 C 1.507004 2.514975 2.129604 2.136365 2.746810 8 C 2.505139 3.512237 3.229808 2.639234 3.414184 9 H 2.195777 2.878141 2.494984 3.069134 3.225504 10 H 3.485903 4.393699 4.126119 3.709228 4.235637 11 H 2.768297 3.790406 3.568805 2.459485 3.568222 12 C 2.580933 1.511494 2.797966 2.846913 2.128106 13 C 2.983115 2.530999 2.883689 2.957640 3.218536 14 H 3.532277 2.186347 3.793238 3.843227 2.507728 15 H 4.056421 3.500712 3.896820 3.979537 4.107131 16 H 2.678928 2.824631 2.394621 2.477905 3.574920 6 7 8 9 10 6 H 0.000000 7 C 2.705292 0.000000 8 C 3.847072 1.314745 0.000000 9 H 2.638381 1.077593 2.071196 0.000000 10 H 4.553220 2.091339 1.073567 2.414981 0.000000 11 H 4.375041 2.092876 1.074753 3.042324 1.822929 12 C 2.122179 3.891646 4.865744 4.273805 5.818571 13 C 3.216124 4.471040 5.398766 4.955668 6.422120 14 H 2.483985 4.697436 5.658112 4.970770 6.550489 15 H 4.096182 5.543127 6.462323 6.000338 7.490081 16 H 3.576412 4.169600 5.026571 4.740621 6.066845 11 12 13 14 15 11 H 0.000000 12 C 4.967199 0.000000 13 C 5.363430 1.315472 0.000000 14 H 5.790061 1.076947 2.062962 0.000000 15 H 6.384563 2.085749 1.073515 2.392412 0.000000 16 H 4.933390 2.101645 1.072846 3.040834 1.817576 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 -0.404150 -0.377693 0.261059 2 6 0 0.524886 0.808320 -0.068460 3 1 0 -0.070687 -0.839853 1.187092 4 1 0 -0.337482 -1.123472 -0.523306 5 1 0 0.200806 1.255800 -1.004772 6 1 0 0.403072 1.577435 0.692608 7 6 0 -1.831939 0.078031 0.418525 8 6 0 -2.815745 -0.224330 -0.399556 9 1 0 -2.022131 0.712629 1.268417 10 1 0 -3.813994 0.139556 -0.245830 11 1 0 -2.667992 -0.850585 -1.260409 12 6 0 1.994655 0.470910 -0.171171 13 6 0 2.547155 -0.712728 -0.015572 14 1 0 2.628553 1.316266 -0.379404 15 1 0 3.609260 -0.847256 -0.094759 16 1 0 1.981422 -1.595575 0.211418 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6770783 1.5383563 1.4522798 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4263872068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690892894 A.U. after 12 cycles Convg = 0.4379D-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 0.002065382 0.002420618 -0.000578069 2 6 -0.001463101 -0.001974902 0.000120279 3 1 -0.000203500 -0.000426871 0.000800492 4 1 0.000028257 -0.000389291 -0.000034944 5 1 0.000050233 0.000473803 -0.000090305 6 1 0.000276013 0.000574161 0.000262792 7 6 -0.000752890 -0.001755335 -0.001822766 8 6 -0.001071791 0.000699207 0.001788916 9 1 -0.000025567 0.000186344 0.000371315 10 1 0.000137906 -0.000128442 -0.000253355 11 1 0.000343221 0.000131171 -0.000232130 12 6 0.000084218 -0.000957654 -0.001384870 13 6 0.000882399 0.001567326 -0.001198455 14 1 0.000036401 0.000056799 0.000940017 15 1 -0.000030449 -0.000341582 0.000525024 16 1 -0.000356732 -0.000135351 0.000786058 ------------------------------------------------------------------- Cartesian Forces: Max 0.002420618 RMS 0.000913685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001535865 RMS 0.000475992 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= -1.89D-04 DEPred=-3.01D-04 R= 6.29D-01 SS= 1.41D+00 RLast= 4.77D-01 DXNew= 4.0363D+00 1.4309D+00 Trust test= 6.29D-01 RLast= 4.77D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00190 0.00228 0.00338 0.01255 0.01678 Eigenvalues --- 0.02641 0.02683 0.02690 0.03622 0.03940 Eigenvalues --- 0.04092 0.05269 0.05310 0.08990 0.09756 Eigenvalues --- 0.12545 0.13119 0.14875 0.15994 0.16000 Eigenvalues --- 0.16001 0.16035 0.16267 0.20702 0.21957 Eigenvalues --- 0.22182 0.25745 0.27997 0.28551 0.32800 Eigenvalues --- 0.36846 0.37221 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37244 0.37417 0.38043 Eigenvalues --- 0.54220 0.57863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.98864673D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.73021 0.26102 0.00877 Iteration 1 RMS(Cart)= 0.02774869 RMS(Int)= 0.00030460 Iteration 2 RMS(Cart)= 0.00043553 RMS(Int)= 0.00000982 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000982 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91430 0.00045 -0.00063 0.00239 0.00176 2.91606 R2 2.05479 -0.00093 0.00026 -0.00290 -0.00263 2.05216 R3 2.04916 -0.00023 0.00036 -0.00141 -0.00105 2.04811 R4 2.84782 0.00142 -0.00002 0.00576 0.00575 2.85357 R5 2.05446 -0.00031 -0.00038 -0.00063 -0.00101 2.05345 R6 2.05763 -0.00061 0.00030 -0.00215 -0.00185 2.05579 R7 2.85631 0.00063 -0.00087 0.00432 0.00345 2.85976 R8 2.48451 0.00154 0.00049 0.00250 0.00299 2.48750 R9 2.03636 -0.00037 0.00027 -0.00144 -0.00117 2.03518 R10 2.02875 -0.00012 0.00005 -0.00041 -0.00036 2.02839 R11 2.03099 -0.00001 0.00019 -0.00041 -0.00022 2.03077 R12 2.48588 0.00115 0.00053 0.00171 0.00225 2.48813 R13 2.03514 -0.00003 0.00029 -0.00068 -0.00039 2.03474 R14 2.02865 -0.00003 0.00010 -0.00027 -0.00017 2.02848 R15 2.02739 -0.00003 0.00049 -0.00090 -0.00041 2.02697 A1 1.90085 0.00022 0.00066 0.00107 0.00173 1.90258 A2 1.91487 0.00010 -0.00115 -0.00029 -0.00144 1.91342 A3 1.93962 -0.00096 0.00255 -0.00739 -0.00484 1.93477 A4 1.88058 -0.00006 -0.00174 0.00429 0.00256 1.88314 A5 1.90720 0.00046 -0.00170 0.00545 0.00376 1.91097 A6 1.91964 0.00027 0.00122 -0.00270 -0.00149 1.91814 A7 1.89757 -0.00001 0.00108 -0.00377 -0.00271 1.89485 A8 1.90337 0.00014 0.00006 0.00106 0.00112 1.90449 A9 2.01378 -0.00079 -0.00215 -0.00136 -0.00353 2.01025 A10 1.85239 0.00010 -0.00134 0.00580 0.00447 1.85686 A11 1.89993 0.00027 0.00121 -0.00284 -0.00165 1.89828 A12 1.89016 0.00036 0.00117 0.00180 0.00298 1.89313 A13 2.18266 -0.00092 0.00128 -0.00640 -0.00510 2.17756 A14 2.01276 0.00066 -0.00126 0.00570 0.00446 2.01722 A15 2.08762 0.00027 0.00001 0.00061 0.00065 2.08826 A16 2.12791 -0.00013 0.00040 -0.00173 -0.00132 2.12659 A17 2.12884 -0.00033 0.00127 -0.00403 -0.00277 2.12608 A18 2.02643 0.00046 -0.00167 0.00576 0.00409 2.03051 A19 2.21583 -0.00053 -0.00097 -0.00142 -0.00242 2.21341 A20 1.99355 0.00026 0.00009 0.00181 0.00187 1.99542 A21 2.07367 0.00029 0.00090 -0.00018 0.00068 2.07435 A22 2.11714 -0.00020 0.00114 -0.00328 -0.00214 2.11500 A23 2.14597 -0.00034 0.00028 -0.00245 -0.00217 2.14380 A24 2.01995 0.00055 -0.00144 0.00586 0.00443 2.02438 D1 3.12225 -0.00005 0.02490 -0.00399 0.02091 -3.14002 D2 -1.14843 0.00014 0.02393 0.00142 0.02535 -1.12308 D3 0.98276 0.00017 0.02400 0.00364 0.02763 1.01039 D4 1.06774 -0.00016 0.02727 -0.00964 0.01764 1.08539 D5 3.08025 0.00003 0.02630 -0.00423 0.02208 3.10233 D6 -1.07175 0.00005 0.02637 -0.00201 0.02436 -1.04739 D7 -1.05902 0.00006 0.02483 -0.00115 0.02367 -1.03535 D8 0.95349 0.00026 0.02385 0.00426 0.02810 0.98159 D9 3.08467 0.00028 0.02392 0.00648 0.03039 3.11506 D10 1.95702 0.00004 0.04121 -0.00801 0.03320 1.99022 D11 -1.16574 -0.00002 0.03477 -0.00216 0.03260 -1.13314 D12 -2.22801 0.00000 0.04252 -0.00779 0.03474 -2.19327 D13 0.93242 -0.00006 0.03609 -0.00194 0.03414 0.96656 D14 -0.16696 0.00037 0.04011 -0.00089 0.03923 -0.12774 D15 2.99346 0.00031 0.03368 0.00495 0.03863 3.03209 D16 0.00523 0.00019 -0.01843 0.00545 -0.01297 -0.00775 D17 -3.11829 -0.00039 -0.02583 -0.00864 -0.03447 3.13043 D18 -2.13301 0.00056 -0.01926 0.01358 -0.00567 -2.13868 D19 1.02666 -0.00003 -0.02666 -0.00050 -0.02717 0.99950 D20 2.14347 0.00011 -0.01894 0.00727 -0.01166 2.13181 D21 -0.98004 -0.00048 -0.02634 -0.00681 -0.03316 -1.01320 D22 -3.12706 -0.00001 -0.00718 0.00876 0.00158 -3.12547 D23 0.01546 0.00013 -0.00693 0.01095 0.00402 0.01948 D24 -0.00504 0.00005 -0.00048 0.00273 0.00224 -0.00280 D25 3.13748 0.00019 -0.00024 0.00492 0.00468 -3.14103 D26 -3.12548 -0.00074 -0.00596 -0.01294 -0.01889 3.13881 D27 -0.00146 0.00033 0.00438 -0.00394 0.00044 -0.00102 D28 -0.00270 -0.00013 0.00175 0.00174 0.00348 0.00078 D29 3.12131 0.00095 0.01208 0.01074 0.02282 -3.13906 Item Value Threshold Converged? Maximum Force 0.001536 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.083325 0.001800 NO RMS Displacement 0.027659 0.001200 NO Predicted change in Energy=-7.864592D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344601 0.766336 -0.008791 2 6 0 0.303561 -0.633791 0.018105 3 1 0 -0.035996 1.281675 -0.913494 4 1 0 0.003121 1.344904 0.839150 5 1 0 -0.011060 -1.143359 0.924824 6 1 0 -0.081315 -1.220639 -0.813130 7 6 0 -1.850716 0.662181 0.022884 8 6 0 -2.611119 1.077240 1.013963 9 1 0 -2.302650 0.194882 -0.835753 10 1 0 -3.678572 0.966509 0.993522 11 1 0 -2.197245 1.548356 1.886659 12 6 0 1.815447 -0.644719 -0.046800 13 6 0 2.609236 0.402426 -0.130346 14 1 0 2.253666 -1.627772 -0.016213 15 1 0 3.676017 0.289490 -0.168643 16 1 0 2.241764 1.409623 -0.162688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543111 0.000000 3 H 1.085955 2.156893 0.000000 4 H 1.083815 2.163241 1.754220 0.000000 5 H 2.151702 1.086639 3.043160 2.489777 0.000000 6 H 2.159711 1.087875 2.504737 3.052731 1.741089 7 C 1.510045 2.514056 2.133960 2.137548 2.730898 8 C 2.505951 3.523452 3.223064 2.633715 3.420425 9 H 2.200995 2.864979 2.514932 3.073179 3.184636 10 H 3.487129 4.401112 4.123640 3.704305 4.231655 11 H 2.763436 3.808843 3.547248 2.445460 3.598591 12 C 2.580373 1.513318 2.808913 2.833378 2.128103 13 C 2.978651 2.532177 2.895454 2.935988 3.220060 14 H 3.533101 2.189084 3.809534 3.825363 2.499839 15 H 4.051950 3.501540 3.913856 3.952178 4.104054 16 H 2.669605 2.822208 2.401723 2.453445 3.574300 6 7 8 9 10 6 H 0.000000 7 C 2.715642 0.000000 8 C 3.875361 1.316329 0.000000 9 H 2.634111 1.076973 2.072476 0.000000 10 H 4.581252 2.091844 1.073376 2.415537 0.000000 11 H 4.408328 2.092617 1.074636 3.042126 1.824985 12 C 2.125241 3.892762 4.866708 4.276224 5.819156 13 C 3.215525 4.470138 5.386736 4.966619 6.412317 14 H 2.500594 4.700145 5.660785 4.975312 6.552962 15 H 4.100414 5.542595 6.445710 6.016514 7.476561 16 H 3.569041 4.164313 5.004544 4.751875 6.048435 11 12 13 14 15 11 H 0.000000 12 C 4.964830 0.000000 13 C 5.337015 1.316660 0.000000 14 H 5.789587 1.076738 2.064257 0.000000 15 H 6.348560 2.085501 1.073425 2.392114 0.000000 16 H 4.891204 2.101308 1.072627 3.040948 1.819839 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 -0.403422 -0.362064 0.281739 2 6 0 0.529460 0.815719 -0.070044 3 1 0 -0.081866 -0.799267 1.222352 4 1 0 -0.329416 -1.126238 -0.483256 5 1 0 0.200511 1.248580 -1.010900 6 1 0 0.418970 1.594532 0.681431 7 6 0 -1.834336 0.104092 0.405909 8 6 0 -2.812216 -0.251432 -0.400364 9 1 0 -2.031870 0.788903 1.213303 10 1 0 -3.811478 0.120600 -0.277062 11 1 0 -2.654334 -0.932585 -1.216419 12 6 0 1.996819 0.463266 -0.183021 13 6 0 2.539267 -0.723249 -0.005466 14 1 0 2.633771 1.292648 -0.439502 15 1 0 3.597017 -0.872227 -0.111353 16 1 0 1.965263 -1.592933 0.248890 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5519402 1.5415378 1.4527496 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3644626347 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690967959 A.U. after 11 cycles Convg = 0.2093D-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 -0.000170519 0.000361452 -0.000341416 2 6 0.000147655 -0.000465691 0.000194934 3 1 -0.000077148 0.000013378 0.000023556 4 1 -0.000006046 -0.000058492 0.000066600 5 1 0.000037633 0.000011161 -0.000030549 6 1 0.000012796 0.000126245 0.000019433 7 6 -0.000190345 -0.000042295 0.000340558 8 6 0.000273981 0.000016142 -0.000283102 9 1 0.000117554 -0.000008158 -0.000015891 10 1 0.000006764 0.000049188 -0.000009722 11 1 -0.000014453 -0.000069774 0.000020834 12 6 0.000097275 0.000360630 0.000071792 13 6 -0.000159078 -0.000220294 0.000118858 14 1 -0.000038314 -0.000089007 -0.000092075 15 1 -0.000007087 0.000008512 -0.000058509 16 1 -0.000030668 0.000007004 -0.000025301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465691 RMS 0.000156382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000360014 RMS 0.000086452 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= -7.51D-05 DEPred=-7.86D-05 R= 9.54D-01 SS= 1.41D+00 RLast= 1.33D-01 DXNew= 4.0363D+00 3.9875D-01 Trust test= 9.54D-01 RLast= 1.33D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00227 0.00338 0.01275 0.01689 Eigenvalues --- 0.02682 0.02690 0.02700 0.03782 0.03975 Eigenvalues --- 0.04050 0.05146 0.05314 0.08954 0.09690 Eigenvalues --- 0.12587 0.13104 0.14881 0.15996 0.16000 Eigenvalues --- 0.16033 0.16035 0.16288 0.20480 0.21949 Eigenvalues --- 0.22238 0.25545 0.27996 0.28858 0.32820 Eigenvalues --- 0.36715 0.37208 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37236 0.37246 0.37374 0.38085 Eigenvalues --- 0.54231 0.58985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.18478855D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.92760 0.05229 0.02090 -0.00079 Iteration 1 RMS(Cart)= 0.00756187 RMS(Int)= 0.00003127 Iteration 2 RMS(Cart)= 0.00004203 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91606 0.00027 -0.00018 0.00117 0.00099 2.91705 R2 2.05216 -0.00004 0.00021 -0.00033 -0.00012 2.05204 R3 2.04811 0.00002 0.00010 -0.00001 0.00009 2.04821 R4 2.85357 -0.00019 -0.00043 -0.00008 -0.00051 2.85306 R5 2.05345 -0.00004 0.00005 -0.00009 -0.00004 2.05341 R6 2.05579 -0.00009 0.00016 -0.00034 -0.00018 2.05560 R7 2.85976 -0.00014 -0.00032 -0.00010 -0.00042 2.85933 R8 2.48750 -0.00036 -0.00018 -0.00058 -0.00077 2.48674 R9 2.03518 -0.00003 0.00011 -0.00020 -0.00010 2.03509 R10 2.02839 -0.00001 0.00003 -0.00005 -0.00002 2.02836 R11 2.03077 -0.00002 0.00003 -0.00006 -0.00003 2.03074 R12 2.48813 -0.00028 -0.00012 -0.00054 -0.00066 2.48746 R13 2.03474 0.00006 0.00005 0.00013 0.00018 2.03492 R14 2.02848 -0.00001 0.00002 -0.00002 0.00000 2.02848 R15 2.02697 0.00002 0.00007 -0.00003 0.00003 2.02700 A1 1.90258 0.00006 -0.00008 0.00079 0.00070 1.90329 A2 1.91342 -0.00005 0.00003 -0.00065 -0.00062 1.91280 A3 1.93477 0.00002 0.00054 -0.00071 -0.00017 1.93460 A4 1.88314 0.00003 -0.00032 0.00084 0.00052 1.88366 A5 1.91097 -0.00005 -0.00040 0.00033 -0.00007 1.91090 A6 1.91814 0.00000 0.00020 -0.00054 -0.00034 1.91781 A7 1.89485 0.00010 0.00027 0.00062 0.00090 1.89576 A8 1.90449 -0.00007 -0.00008 -0.00115 -0.00122 1.90327 A9 2.01025 -0.00012 0.00011 -0.00063 -0.00053 2.00972 A10 1.85686 0.00001 -0.00044 0.00119 0.00075 1.85761 A11 1.89828 0.00002 0.00022 0.00019 0.00041 1.89869 A12 1.89313 0.00007 -0.00013 -0.00007 -0.00020 1.89293 A13 2.17756 -0.00005 0.00047 -0.00066 -0.00019 2.17737 A14 2.01722 -0.00009 -0.00042 -0.00015 -0.00057 2.01665 A15 2.08826 0.00014 -0.00004 0.00085 0.00081 2.08907 A16 2.12659 0.00001 0.00013 -0.00005 0.00007 2.12666 A17 2.12608 0.00001 0.00030 -0.00027 0.00003 2.12611 A18 2.03051 -0.00002 -0.00043 0.00033 -0.00010 2.03041 A19 2.21341 -0.00006 0.00011 -0.00005 0.00006 2.21346 A20 1.99542 -0.00004 -0.00013 -0.00038 -0.00050 1.99492 A21 2.07435 0.00010 0.00001 0.00043 0.00045 2.07480 A22 2.11500 0.00003 0.00024 -0.00011 0.00014 2.11514 A23 2.14380 -0.00004 0.00018 -0.00038 -0.00019 2.14361 A24 2.02438 0.00001 -0.00043 0.00049 0.00006 2.02443 D1 -3.14002 0.00001 0.00039 0.00014 0.00053 -3.13950 D2 -1.12308 0.00004 -0.00003 0.00128 0.00125 -1.12183 D3 1.01039 -0.00001 -0.00018 -0.00015 -0.00033 1.01006 D4 1.08539 -0.00002 0.00080 -0.00096 -0.00016 1.08523 D5 3.10233 0.00001 0.00039 0.00018 0.00057 3.10289 D6 -1.04739 -0.00004 0.00023 -0.00125 -0.00101 -1.04840 D7 -1.03535 0.00000 0.00017 0.00062 0.00079 -1.03456 D8 0.98159 0.00003 -0.00024 0.00176 0.00152 0.98311 D9 3.11506 -0.00002 -0.00040 0.00033 -0.00007 3.11500 D10 1.99022 0.00000 0.00031 0.00768 0.00798 1.99820 D11 -1.13314 -0.00005 -0.00012 0.00464 0.00452 -1.12862 D12 -2.19327 0.00005 0.00028 0.00842 0.00871 -2.18456 D13 0.96656 0.00000 -0.00015 0.00539 0.00524 0.97180 D14 -0.12774 0.00006 -0.00022 0.00932 0.00910 -0.11864 D15 3.03209 0.00001 -0.00065 0.00629 0.00564 3.03772 D16 -0.00775 0.00007 -0.00010 0.01239 0.01229 0.00454 D17 3.13043 0.00012 0.00084 0.01360 0.01444 -3.13832 D18 -2.13868 0.00000 -0.00070 0.01187 0.01117 -2.12751 D19 0.99950 0.00005 0.00023 0.01308 0.01331 1.01281 D20 2.13181 -0.00006 -0.00022 0.01039 0.01017 2.14198 D21 -1.01320 -0.00001 0.00071 0.01161 0.01232 -1.00088 D22 -3.12547 -0.00007 -0.00064 -0.00241 -0.00305 -3.12853 D23 0.01948 -0.00008 -0.00079 -0.00282 -0.00361 0.01587 D24 -0.00280 -0.00002 -0.00020 0.00073 0.00053 -0.00227 D25 -3.14103 -0.00004 -0.00034 0.00032 -0.00002 -3.14105 D26 3.13881 0.00008 0.00085 0.00162 0.00247 3.14128 D27 -0.00102 0.00000 0.00027 0.00065 0.00092 -0.00010 D28 0.00078 0.00003 -0.00012 0.00035 0.00024 0.00101 D29 -3.13906 -0.00005 -0.00070 -0.00061 -0.00131 -3.14037 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.034057 0.001800 NO RMS Displacement 0.007558 0.001200 NO Predicted change in Energy=-2.945327D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345449 0.764052 -0.010250 2 6 0 0.304368 -0.635860 0.017964 3 1 0 -0.039418 1.278673 -0.916161 4 1 0 0.003087 1.343729 0.836661 5 1 0 -0.008007 -1.145109 0.925611 6 1 0 -0.081187 -1.223051 -0.812587 7 6 0 -1.851106 0.658235 0.024698 8 6 0 -2.610160 1.081962 1.012599 9 1 0 -2.303354 0.184839 -0.830363 10 1 0 -3.677735 0.972223 0.993852 11 1 0 -2.195184 1.559235 1.881400 12 6 0 1.815903 -0.644633 -0.050122 13 6 0 2.608364 0.403775 -0.124380 14 1 0 2.254578 -1.627910 -0.032717 15 1 0 3.675081 0.292291 -0.168289 16 1 0 2.239756 1.410891 -0.144666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543636 0.000000 3 H 1.085894 2.157826 0.000000 4 H 1.083864 2.163286 1.754544 0.000000 5 H 2.152812 1.086617 3.044311 2.490452 0.000000 6 H 2.159203 1.087778 2.504215 3.052127 1.741483 7 C 1.509775 2.514119 2.133629 2.137105 2.731429 8 C 2.505234 3.526285 3.219864 2.632211 3.426166 9 H 2.200333 2.862415 2.515799 3.072730 3.181324 10 H 3.486500 4.404024 4.120608 3.702860 4.237293 11 H 2.762638 3.812951 3.542935 2.443423 3.607041 12 C 2.580199 1.513094 2.809154 2.833067 2.128187 13 C 2.977892 2.531699 2.898812 2.931652 3.216663 14 H 3.533006 2.188619 3.806720 3.828273 2.504154 15 H 4.051198 3.501123 3.915324 3.949556 4.102180 16 H 2.668287 2.821589 2.409837 2.443399 3.568062 6 7 8 9 10 6 H 0.000000 7 C 2.715308 0.000000 8 C 3.878156 1.315924 0.000000 9 H 2.630684 1.076922 2.072551 0.000000 10 H 4.584496 2.091511 1.073364 2.415917 0.000000 11 H 4.412217 2.092255 1.074621 3.042092 1.824906 12 C 2.124823 3.892303 4.868320 4.273767 5.821010 13 C 3.217744 4.469211 5.383833 4.967024 6.410040 14 H 2.495578 4.699617 5.665843 4.969613 6.557963 15 H 4.101333 5.541652 6.443783 6.015944 7.475078 16 H 3.573590 4.162971 4.996913 4.755337 6.041965 11 12 13 14 15 11 H 0.000000 12 C 4.967558 0.000000 13 C 5.332196 1.316308 0.000000 14 H 5.798459 1.076835 2.064295 0.000000 15 H 6.345580 2.085266 1.073426 2.392359 0.000000 16 H 4.878077 2.100897 1.072645 3.040899 1.819886 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 -0.403802 -0.357233 0.285730 2 6 0 0.531063 0.816520 -0.076410 3 1 0 -0.084912 -0.785634 1.231218 4 1 0 -0.329149 -1.128550 -0.472068 5 1 0 0.204597 1.241086 -1.021873 6 1 0 0.419950 1.601671 0.668205 7 6 0 -1.834250 0.111476 0.402131 8 6 0 -2.812141 -0.258107 -0.397115 9 1 0 -2.031274 0.808075 1.199434 10 1 0 -3.811887 0.114137 -0.278579 11 1 0 -2.653971 -0.951302 -1.202891 12 6 0 1.997981 0.461069 -0.182511 13 6 0 2.536854 -0.726553 -0.004082 14 1 0 2.637912 1.290263 -0.432512 15 1 0 3.595058 -0.877325 -0.102640 16 1 0 1.959442 -1.595456 0.245255 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5417157 1.5423939 1.4525782 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3811280745 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690970209 A.U. after 9 cycles Convg = 0.9688D-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 -0.000035478 -0.000036981 0.000107958 2 6 0.000059566 -0.000031438 -0.000031759 3 1 0.000037348 -0.000054383 -0.000001835 4 1 -0.000039274 0.000020088 -0.000011062 5 1 -0.000034969 0.000042827 -0.000032590 6 1 0.000021790 -0.000000369 0.000041680 7 6 0.000067146 0.000102814 -0.000136099 8 6 -0.000101443 0.000040944 0.000115196 9 1 0.000017935 -0.000046133 0.000003542 10 1 -0.000007526 0.000004394 0.000020076 11 1 -0.000016921 -0.000015478 0.000003578 12 6 -0.000081405 -0.000177586 -0.000092257 13 6 0.000105881 0.000129041 -0.000011373 14 1 0.000010996 -0.000002186 0.000010152 15 1 -0.000003032 0.000018914 0.000034804 16 1 -0.000000613 0.000005532 -0.000020011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177586 RMS 0.000059827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000186469 RMS 0.000044219 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= -2.25D-06 DEPred=-2.95D-06 R= 7.64D-01 SS= 1.41D+00 RLast= 3.56D-02 DXNew= 4.0363D+00 1.0670D-01 Trust test= 7.64D-01 RLast= 3.56D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00215 0.00368 0.01365 0.01703 Eigenvalues --- 0.02638 0.02687 0.02767 0.03739 0.04005 Eigenvalues --- 0.04198 0.05131 0.05314 0.08956 0.09633 Eigenvalues --- 0.12722 0.13639 0.14975 0.15849 0.15999 Eigenvalues --- 0.16009 0.16035 0.16262 0.20705 0.21953 Eigenvalues --- 0.22315 0.25195 0.27792 0.28704 0.32934 Eigenvalues --- 0.36539 0.37184 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37253 0.37337 0.38096 Eigenvalues --- 0.54226 0.62575 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.52201205D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80227 0.18701 0.01044 -0.00200 0.00228 Iteration 1 RMS(Cart)= 0.00162256 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91705 0.00004 -0.00021 0.00043 0.00022 2.91726 R2 2.05204 -0.00001 0.00005 -0.00009 -0.00004 2.05200 R3 2.04821 -0.00001 -0.00001 0.00000 -0.00001 2.04819 R4 2.85306 0.00003 0.00007 -0.00003 0.00003 2.85309 R5 2.05341 -0.00004 0.00002 -0.00011 -0.00009 2.05332 R6 2.05560 -0.00004 0.00006 -0.00016 -0.00010 2.05550 R7 2.85933 0.00004 0.00005 0.00000 0.00005 2.85939 R8 2.48674 0.00019 0.00012 0.00010 0.00022 2.48696 R9 2.03509 0.00001 0.00003 -0.00001 0.00002 2.03510 R10 2.02836 0.00001 0.00001 0.00000 0.00001 2.02838 R11 2.03074 -0.00001 0.00001 -0.00003 -0.00002 2.03072 R12 2.48746 0.00018 0.00010 0.00013 0.00023 2.48770 R13 2.03492 0.00001 -0.00003 0.00007 0.00003 2.03496 R14 2.02848 -0.00001 0.00000 -0.00002 -0.00001 2.02847 R15 2.02700 0.00001 0.00000 0.00002 0.00002 2.02702 A1 1.90329 -0.00010 -0.00015 -0.00048 -0.00062 1.90267 A2 1.91280 0.00002 0.00012 0.00019 0.00031 1.91312 A3 1.93460 0.00011 0.00009 0.00037 0.00046 1.93506 A4 1.88366 0.00002 -0.00013 0.00014 0.00001 1.88367 A5 1.91090 0.00000 -0.00003 -0.00008 -0.00010 1.91079 A6 1.91781 -0.00006 0.00008 -0.00016 -0.00008 1.91773 A7 1.89576 -0.00005 -0.00015 -0.00012 -0.00027 1.89549 A8 1.90327 0.00003 0.00023 -0.00015 0.00008 1.90335 A9 2.00972 0.00001 0.00012 -0.00012 0.00000 2.00972 A10 1.85761 0.00000 -0.00017 0.00006 -0.00011 1.85750 A11 1.89869 0.00005 -0.00007 0.00047 0.00040 1.89909 A12 1.89293 -0.00003 0.00002 -0.00013 -0.00011 1.89282 A13 2.17737 0.00005 0.00008 0.00009 0.00017 2.17755 A14 2.01665 -0.00005 0.00007 -0.00036 -0.00028 2.01637 A15 2.08907 0.00000 -0.00017 0.00026 0.00009 2.08916 A16 2.12666 0.00002 0.00000 0.00011 0.00010 2.12677 A17 2.12611 0.00001 0.00002 0.00004 0.00006 2.12616 A18 2.03041 -0.00002 -0.00002 -0.00014 -0.00016 2.03025 A19 2.21346 -0.00004 0.00001 -0.00017 -0.00016 2.21330 A20 1.99492 0.00003 0.00008 0.00000 0.00008 1.99500 A21 2.07480 0.00001 -0.00009 0.00017 0.00008 2.07488 A22 2.11514 0.00002 -0.00001 0.00015 0.00014 2.11528 A23 2.14361 -0.00001 0.00006 -0.00011 -0.00005 2.14356 A24 2.02443 -0.00001 -0.00005 -0.00004 -0.00009 2.02434 D1 -3.13950 0.00000 -0.00037 -0.00151 -0.00188 -3.14138 D2 -1.12183 -0.00002 -0.00053 -0.00158 -0.00212 -1.12395 D3 1.01006 -0.00003 -0.00025 -0.00195 -0.00220 1.00786 D4 1.08523 0.00002 -0.00021 -0.00151 -0.00171 1.08351 D5 3.10289 0.00000 -0.00036 -0.00159 -0.00195 3.10094 D6 -1.04840 -0.00001 -0.00008 -0.00195 -0.00203 -1.05043 D7 -1.03456 0.00000 -0.00044 -0.00168 -0.00212 -1.03668 D8 0.98311 -0.00001 -0.00060 -0.00176 -0.00236 0.98075 D9 3.11500 -0.00002 -0.00032 -0.00212 -0.00244 3.11256 D10 1.99820 0.00002 -0.00133 0.00140 0.00007 1.99828 D11 -1.12862 0.00005 -0.00065 0.00205 0.00140 -1.12722 D12 -2.18456 -0.00003 -0.00147 0.00099 -0.00047 -2.18504 D13 0.97180 0.00000 -0.00079 0.00165 0.00086 0.97265 D14 -0.11864 -0.00004 -0.00159 0.00103 -0.00057 -0.11920 D15 3.03772 -0.00001 -0.00092 0.00168 0.00076 3.03848 D16 0.00454 -0.00001 -0.00284 0.00247 -0.00036 0.00418 D17 -3.13832 -0.00003 -0.00293 0.00157 -0.00136 -3.13968 D18 -2.12751 0.00002 -0.00267 0.00235 -0.00032 -2.12783 D19 1.01281 0.00000 -0.00277 0.00145 -0.00131 1.01150 D20 2.14198 0.00001 -0.00244 0.00210 -0.00034 2.14164 D21 -1.00088 -0.00001 -0.00254 0.00120 -0.00134 -1.00222 D22 -3.12853 0.00002 0.00057 0.00007 0.00064 -3.12789 D23 0.01587 0.00000 0.00063 -0.00053 0.00010 0.01598 D24 -0.00227 -0.00001 -0.00013 -0.00061 -0.00074 -0.00301 D25 -3.14105 -0.00003 -0.00007 -0.00121 -0.00128 3.14085 D26 3.14128 -0.00004 -0.00018 -0.00113 -0.00131 3.13997 D27 -0.00010 -0.00003 -0.00015 -0.00083 -0.00098 -0.00108 D28 0.00101 -0.00002 -0.00009 -0.00019 -0.00028 0.00074 D29 -3.14037 -0.00001 -0.00005 0.00011 0.00005 -3.14031 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004792 0.001800 NO RMS Displacement 0.001622 0.001200 NO Predicted change in Energy=-3.972068D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345128 0.764106 -0.008542 2 6 0 0.304612 -0.635984 0.018871 3 1 0 -0.037834 1.279079 -0.913800 4 1 0 0.002576 1.343216 0.839090 5 1 0 -0.007280 -1.145148 0.926673 6 1 0 -0.081740 -1.223065 -0.811316 7 6 0 -1.850898 0.659047 0.024500 8 6 0 -2.611164 1.082120 1.011907 9 1 0 -2.302011 0.185582 -0.831134 10 1 0 -3.678726 0.972409 0.991964 11 1 0 -2.197216 1.558380 1.881738 12 6 0 1.816103 -0.644917 -0.050785 13 6 0 2.608487 0.403625 -0.126155 14 1 0 2.254836 -1.628175 -0.032601 15 1 0 3.675229 0.292401 -0.169956 16 1 0 2.239692 1.410668 -0.147202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543750 0.000000 3 H 1.085873 2.157454 0.000000 4 H 1.083858 2.163612 1.754529 0.000000 5 H 2.152677 1.086568 3.043871 2.489924 0.000000 6 H 2.159321 1.087723 2.504627 3.052335 1.741327 7 C 1.509792 2.514629 2.133553 2.137057 2.732757 8 C 2.505467 3.527002 3.220118 2.632427 3.427564 9 H 2.200167 2.862160 2.515763 3.072603 3.182219 10 H 3.486729 4.404636 4.120932 3.703087 4.238848 11 H 2.763016 3.813745 3.543441 2.443869 3.607913 12 C 2.580320 1.513122 2.807782 2.834331 2.128469 13 C 2.977856 2.531731 2.896519 2.933480 3.217045 14 H 3.533186 2.188714 3.805913 3.829058 2.504135 15 H 4.051152 3.501230 3.913269 3.951046 4.102440 16 H 2.668064 2.821506 2.406681 2.445814 3.568512 6 7 8 9 10 6 H 0.000000 7 C 2.714932 0.000000 8 C 3.877628 1.316042 0.000000 9 H 2.629503 1.076931 2.072716 0.000000 10 H 4.583692 2.091683 1.073371 2.416221 0.000000 11 H 4.411827 2.092384 1.074608 3.042241 1.824810 12 C 2.124728 3.892671 4.869565 4.272884 5.822046 13 C 3.217590 4.469235 5.385192 4.965635 6.411143 14 H 2.496016 4.700181 5.666979 4.969127 6.558958 15 H 4.101560 5.541690 6.445090 6.014646 7.476171 16 H 3.573044 4.162613 4.998227 4.753489 6.042966 11 12 13 14 15 11 H 0.000000 12 C 4.969496 0.000000 13 C 5.334780 1.316432 0.000000 14 H 5.799965 1.076853 2.064469 0.000000 15 H 6.348052 2.085453 1.073418 2.392696 0.000000 16 H 4.881042 2.100989 1.072655 3.041041 1.819837 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 -0.403777 -0.357939 0.283512 2 6 0 0.531254 0.816526 -0.076369 3 1 0 -0.083767 -0.788439 1.227642 4 1 0 -0.330102 -1.127571 -0.476084 5 1 0 0.205123 1.242219 -1.021384 6 1 0 0.419486 1.600689 0.669109 7 6 0 -1.834143 0.110359 0.402783 8 6 0 -2.813129 -0.257003 -0.396340 9 1 0 -2.029780 0.805741 1.201500 10 1 0 -3.812628 0.115338 -0.275972 11 1 0 -2.656073 -0.948027 -1.204178 12 6 0 1.998354 0.461467 -0.181665 13 6 0 2.537189 -0.726402 -0.003847 14 1 0 2.638272 1.290785 -0.431366 15 1 0 3.595311 -0.877424 -0.102825 16 1 0 1.959671 -1.595355 0.245113 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5490460 1.5419279 1.4521199 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3688568247 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690970545 A.U. after 8 cycles Convg = 0.7404D-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 0.000002272 0.000003406 0.000025682 2 6 -0.000022594 0.000024966 -0.000038254 3 1 0.000006598 0.000000610 -0.000010040 4 1 0.000003188 -0.000004005 -0.000009916 5 1 0.000013308 0.000001090 0.000000570 6 1 -0.000011976 -0.000002578 0.000002147 7 6 0.000019968 -0.000036737 0.000010718 8 6 -0.000008174 -0.000020203 0.000015260 9 1 -0.000014039 0.000018406 -0.000010147 10 1 -0.000000228 0.000006296 -0.000006985 11 1 0.000001706 0.000015420 -0.000008709 12 6 0.000000335 -0.000030997 0.000039150 13 6 0.000009602 0.000017530 0.000005462 14 1 0.000004250 0.000016026 -0.000004835 15 1 -0.000003804 -0.000003802 -0.000010805 16 1 -0.000000412 -0.000005428 0.000000701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039150 RMS 0.000015061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021259 RMS 0.000007515 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= -3.35D-07 DEPred=-3.97D-07 R= 8.45D-01 Trust test= 8.45D-01 RLast= 7.48D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00191 0.00220 0.00360 0.01453 0.01727 Eigenvalues --- 0.02637 0.02717 0.02994 0.03834 0.04051 Eigenvalues --- 0.04176 0.05130 0.05314 0.08941 0.09629 Eigenvalues --- 0.12559 0.13867 0.15069 0.15948 0.15999 Eigenvalues --- 0.16009 0.16045 0.16406 0.20704 0.21938 Eigenvalues --- 0.22237 0.25108 0.28037 0.28819 0.32946 Eigenvalues --- 0.36516 0.37158 0.37229 0.37230 0.37230 Eigenvalues --- 0.37234 0.37238 0.37297 0.37363 0.38097 Eigenvalues --- 0.54211 0.60966 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.30502577D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80443 0.15660 0.03749 0.00223 -0.00075 Iteration 1 RMS(Cart)= 0.00016722 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.91726 -0.00002 -0.00008 0.00003 -0.00005 2.91721 R2 2.05200 0.00001 0.00002 0.00001 0.00002 2.05202 R3 2.04819 -0.00001 0.00000 -0.00002 -0.00002 2.04817 R4 2.85309 0.00000 0.00001 0.00001 0.00001 2.85310 R5 2.05332 0.00000 0.00002 -0.00004 -0.00001 2.05330 R6 2.05550 0.00000 0.00003 -0.00003 0.00000 2.05550 R7 2.85939 0.00001 0.00000 0.00003 0.00003 2.85942 R8 2.48696 0.00000 -0.00002 0.00004 0.00002 2.48698 R9 2.03510 0.00001 0.00000 0.00001 0.00001 2.03512 R10 2.02838 0.00000 0.00000 0.00000 0.00000 2.02838 R11 2.03072 0.00000 0.00001 -0.00001 0.00000 2.03071 R12 2.48770 0.00001 -0.00002 0.00006 0.00003 2.48773 R13 2.03496 -0.00001 -0.00001 -0.00002 -0.00003 2.03493 R14 2.02847 0.00000 0.00000 -0.00001 -0.00001 2.02846 R15 2.02702 0.00000 -0.00001 -0.00001 -0.00001 2.02701 A1 1.90267 0.00000 0.00009 -0.00018 -0.00009 1.90258 A2 1.91312 0.00000 -0.00003 0.00007 0.00003 1.91315 A3 1.93506 -0.00001 -0.00008 0.00006 -0.00002 1.93504 A4 1.88367 0.00000 -0.00002 0.00002 0.00000 1.88367 A5 1.91079 0.00001 0.00002 0.00000 0.00002 1.91081 A6 1.91773 0.00001 0.00003 0.00003 0.00005 1.91778 A7 1.89549 0.00001 0.00002 -0.00006 -0.00005 1.89544 A8 1.90335 0.00000 0.00003 0.00002 0.00005 1.90340 A9 2.00972 0.00000 0.00003 -0.00002 0.00001 2.00973 A10 1.85750 0.00000 -0.00001 0.00000 -0.00001 1.85749 A11 1.89909 -0.00001 -0.00010 -0.00003 -0.00013 1.89896 A12 1.89282 0.00001 0.00002 0.00010 0.00012 1.89294 A13 2.17755 0.00000 -0.00002 0.00003 0.00001 2.17756 A14 2.01637 0.00001 0.00007 -0.00002 0.00005 2.01642 A15 2.08916 -0.00001 -0.00005 0.00000 -0.00005 2.08910 A16 2.12677 0.00000 -0.00002 0.00001 -0.00001 2.12675 A17 2.12616 0.00000 -0.00001 0.00000 -0.00001 2.12615 A18 2.03025 0.00000 0.00003 -0.00001 0.00002 2.03028 A19 2.21330 -0.00001 0.00004 -0.00008 -0.00004 2.21326 A20 1.99500 0.00001 0.00000 0.00008 0.00008 1.99508 A21 2.07488 -0.00001 -0.00004 0.00000 -0.00004 2.07484 A22 2.11528 0.00000 -0.00003 0.00002 -0.00002 2.11527 A23 2.14356 0.00000 0.00002 -0.00003 -0.00001 2.14355 A24 2.02434 0.00000 0.00001 0.00001 0.00002 2.02437 D1 -3.14138 0.00000 0.00025 -0.00028 -0.00004 -3.14142 D2 -1.12395 0.00000 0.00026 -0.00031 -0.00005 -1.12400 D3 1.00786 0.00001 0.00033 -0.00018 0.00016 1.00802 D4 1.08351 0.00000 0.00024 -0.00025 -0.00001 1.08351 D5 3.10094 0.00000 0.00025 -0.00027 -0.00002 3.10093 D6 -1.05043 0.00001 0.00033 -0.00014 0.00019 -1.05025 D7 -1.03668 0.00000 0.00028 -0.00036 -0.00008 -1.03676 D8 0.98075 0.00000 0.00029 -0.00039 -0.00009 0.98066 D9 3.11256 0.00001 0.00037 -0.00026 0.00011 3.11267 D10 1.99828 0.00001 -0.00048 0.00056 0.00008 1.99836 D11 -1.12722 -0.00001 -0.00059 0.00002 -0.00057 -1.12779 D12 -2.18504 0.00000 -0.00041 0.00038 -0.00003 -2.18506 D13 0.97265 -0.00001 -0.00052 -0.00017 -0.00068 0.97197 D14 -0.11920 0.00001 -0.00041 0.00042 0.00002 -0.11919 D15 3.03848 0.00000 -0.00051 -0.00012 -0.00064 3.03785 D16 0.00418 0.00000 -0.00034 0.00001 -0.00033 0.00385 D17 -3.13968 0.00000 -0.00018 0.00007 -0.00011 -3.13979 D18 -2.12783 0.00000 -0.00032 0.00014 -0.00018 -2.12801 D19 1.01150 0.00000 -0.00015 0.00020 0.00004 1.01154 D20 2.14164 0.00000 -0.00026 0.00010 -0.00016 2.14148 D21 -1.00222 0.00001 -0.00010 0.00016 0.00006 -1.00216 D22 -3.12789 -0.00001 0.00001 -0.00058 -0.00057 -3.12845 D23 0.01598 0.00001 0.00013 -0.00002 0.00011 0.01609 D24 -0.00301 0.00000 0.00012 -0.00001 0.00011 -0.00290 D25 3.14085 0.00002 0.00024 0.00054 0.00079 -3.14155 D26 3.13997 0.00001 0.00021 0.00010 0.00030 3.14028 D27 -0.00108 0.00000 0.00014 -0.00002 0.00013 -0.00095 D28 0.00074 0.00001 0.00003 0.00004 0.00007 0.00081 D29 -3.14031 0.00000 -0.00003 -0.00008 -0.00010 -3.14042 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000755 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-3.114514D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5438 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0859 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0839 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5098 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0866 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0877 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5131 -DE/DX = 0.0 ! ! R8 R(7,8) 1.316 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0769 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3164 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0769 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0727 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.0147 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6135 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.871 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.9264 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.4804 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.8777 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.6034 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.054 -DE/DX = 0.0 ! ! A9 A(1,2,12) 115.1486 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.4268 -DE/DX = 0.0 ! ! A11 A(5,2,12) 108.8098 -DE/DX = 0.0 ! ! A12 A(6,2,12) 108.4507 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.7643 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.5295 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6998 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8547 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8202 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.325 -DE/DX = 0.0 ! ! A19 A(2,12,13) 126.8128 -DE/DX = 0.0 ! ! A20 A(2,12,14) 114.3051 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.882 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.1968 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.817 -DE/DX = 0.0 ! ! A24 A(15,13,16) 115.9862 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.9877 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -64.3975 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 57.7461 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) 62.0808 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 177.6711 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -60.1854 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -59.3973 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 56.1929 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 178.3365 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 114.4929 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -64.5849 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -125.1933 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 55.7289 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -6.8299 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 174.0923 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 0.2393 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -179.8903 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) -121.9159 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) 57.9544 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 122.7068 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -57.4228 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.2147 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 0.9154 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.1727 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -180.0426 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.9073 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.0617 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.0422 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9267 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.345128 0.764106 -0.008542 2 6 0 0.304612 -0.635984 0.018871 3 1 0 -0.037834 1.279079 -0.913800 4 1 0 0.002576 1.343216 0.839090 5 1 0 -0.007280 -1.145148 0.926673 6 1 0 -0.081740 -1.223065 -0.811316 7 6 0 -1.850898 0.659047 0.024500 8 6 0 -2.611164 1.082120 1.011907 9 1 0 -2.302011 0.185582 -0.831134 10 1 0 -3.678726 0.972409 0.991964 11 1 0 -2.197216 1.558380 1.881738 12 6 0 1.816103 -0.644917 -0.050785 13 6 0 2.608487 0.403625 -0.126155 14 1 0 2.254836 -1.628175 -0.032601 15 1 0 3.675229 0.292401 -0.169956 16 1 0 2.239692 1.410668 -0.147202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543750 0.000000 3 H 1.085873 2.157454 0.000000 4 H 1.083858 2.163612 1.754529 0.000000 5 H 2.152677 1.086568 3.043871 2.489924 0.000000 6 H 2.159321 1.087723 2.504627 3.052335 1.741327 7 C 1.509792 2.514629 2.133553 2.137057 2.732757 8 C 2.505467 3.527002 3.220118 2.632427 3.427564 9 H 2.200167 2.862160 2.515763 3.072603 3.182219 10 H 3.486729 4.404636 4.120932 3.703087 4.238848 11 H 2.763016 3.813745 3.543441 2.443869 3.607913 12 C 2.580320 1.513122 2.807782 2.834331 2.128469 13 C 2.977856 2.531731 2.896519 2.933480 3.217045 14 H 3.533186 2.188714 3.805913 3.829058 2.504135 15 H 4.051152 3.501230 3.913269 3.951046 4.102440 16 H 2.668064 2.821506 2.406681 2.445814 3.568512 6 7 8 9 10 6 H 0.000000 7 C 2.714932 0.000000 8 C 3.877628 1.316042 0.000000 9 H 2.629503 1.076931 2.072716 0.000000 10 H 4.583692 2.091683 1.073371 2.416221 0.000000 11 H 4.411827 2.092384 1.074608 3.042241 1.824810 12 C 2.124728 3.892671 4.869565 4.272884 5.822046 13 C 3.217590 4.469235 5.385192 4.965635 6.411143 14 H 2.496016 4.700181 5.666979 4.969127 6.558958 15 H 4.101560 5.541690 6.445090 6.014646 7.476171 16 H 3.573044 4.162613 4.998227 4.753489 6.042966 11 12 13 14 15 11 H 0.000000 12 C 4.969496 0.000000 13 C 5.334780 1.316432 0.000000 14 H 5.799965 1.076853 2.064469 0.000000 15 H 6.348052 2.085453 1.073418 2.392696 0.000000 16 H 4.881042 2.100989 1.072655 3.041041 1.819837 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 -0.403777 -0.357939 0.283512 2 6 0 0.531254 0.816526 -0.076369 3 1 0 -0.083767 -0.788439 1.227642 4 1 0 -0.330102 -1.127571 -0.476084 5 1 0 0.205123 1.242219 -1.021384 6 1 0 0.419486 1.600689 0.669109 7 6 0 -1.834143 0.110359 0.402783 8 6 0 -2.813129 -0.257003 -0.396340 9 1 0 -2.029780 0.805741 1.201500 10 1 0 -3.812628 0.115338 -0.275972 11 1 0 -2.656073 -0.948027 -1.204178 12 6 0 1.998354 0.461467 -0.181665 13 6 0 2.537189 -0.726402 -0.003847 14 1 0 2.638272 1.290785 -0.431366 15 1 0 3.595311 -0.877424 -0.102825 16 1 0 1.959671 -1.595355 0.245113 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5490460 1.5419279 1.4521199 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10018 -1.05219 -0.97380 -0.87780 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65815 -0.64113 -0.60018 Alpha occ. eigenvalues -- -0.59728 -0.56297 -0.50648 -0.50331 -0.48488 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27719 0.29554 0.30169 Alpha virt. eigenvalues -- 0.31642 0.33333 0.34889 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42082 0.51826 0.52921 Alpha virt. eigenvalues -- 0.60226 0.61153 0.87162 0.89735 0.92707 Alpha virt. eigenvalues -- 0.96654 0.97534 0.99315 1.03591 1.07127 Alpha virt. eigenvalues -- 1.07810 1.09913 1.11736 1.12618 1.13441 Alpha virt. eigenvalues -- 1.17588 1.20393 1.29480 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36372 1.39252 1.39777 1.40968 1.43594 Alpha virt. eigenvalues -- 1.44923 1.49758 1.62182 1.63100 1.67516 Alpha virt. eigenvalues -- 1.73414 1.76177 1.99737 2.08583 2.22871 Alpha virt. eigenvalues -- 2.62215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442567 0.243091 0.385757 0.391865 -0.043911 -0.044986 2 C 0.243091 5.454854 -0.049079 -0.042658 0.381416 0.384055 3 H 0.385757 -0.049079 0.505913 -0.024288 0.003377 -0.001963 4 H 0.391865 -0.042658 -0.024288 0.493011 -0.002019 0.003087 5 H -0.043911 0.381416 0.003377 -0.002019 0.503640 -0.027954 6 H -0.044986 0.384055 -0.001963 0.003087 -0.027954 0.515730 7 C 0.281985 -0.087218 -0.046797 -0.048447 0.000280 -0.000283 8 C -0.080887 0.000865 0.001045 0.001750 0.000936 0.000221 9 H -0.040230 -0.000212 -0.000628 0.002180 0.000202 0.001523 10 H 0.002644 -0.000070 -0.000061 0.000056 -0.000011 0.000000 11 H -0.001942 0.000070 0.000060 0.002215 0.000070 0.000004 12 C -0.065706 0.270206 0.000402 -0.000168 -0.046826 -0.049009 13 C -0.004999 -0.070854 0.000793 0.000925 0.000888 0.001089 14 H 0.002252 -0.041563 -0.000012 -0.000008 -0.000702 -0.000781 15 H 0.000052 0.002538 -0.000017 -0.000016 -0.000050 -0.000052 16 H 0.000925 -0.002891 0.000507 0.000386 0.000057 0.000055 7 8 9 10 11 12 1 C 0.281985 -0.080887 -0.040230 0.002644 -0.001942 -0.065706 2 C -0.087218 0.000865 -0.000212 -0.000070 0.000070 0.270206 3 H -0.046797 0.001045 -0.000628 -0.000061 0.000060 0.000402 4 H -0.048447 0.001750 0.002180 0.000056 0.002215 -0.000168 5 H 0.000280 0.000936 0.000202 -0.000011 0.000070 -0.046826 6 H -0.000283 0.000221 0.001523 0.000000 0.000004 -0.049009 7 C 5.262771 0.545350 0.398011 -0.051230 -0.054688 0.003910 8 C 0.545350 5.195988 -0.041034 0.395942 0.399760 -0.000027 9 H 0.398011 -0.041034 0.459689 -0.002104 0.002308 -0.000039 10 H -0.051230 0.395942 -0.002104 0.466399 -0.021593 0.000001 11 H -0.054688 0.399760 0.002308 -0.021593 0.468385 -0.000002 12 C 0.003910 -0.000027 -0.000039 0.000001 -0.000002 5.243212 13 C -0.000019 0.000000 0.000000 0.000000 0.000000 0.546107 14 H -0.000037 0.000000 0.000000 0.000000 0.000000 0.403689 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051175 16 H 0.000034 -0.000001 0.000000 0.000000 0.000000 -0.051096 13 14 15 16 1 C -0.004999 0.002252 0.000052 0.000925 2 C -0.070854 -0.041563 0.002538 -0.002891 3 H 0.000793 -0.000012 -0.000017 0.000507 4 H 0.000925 -0.000008 -0.000016 0.000386 5 H 0.000888 -0.000702 -0.000050 0.000057 6 H 0.001089 -0.000781 -0.000052 0.000055 7 C -0.000019 -0.000037 0.000000 0.000034 8 C 0.000000 0.000000 0.000000 -0.000001 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.546107 0.403689 -0.051175 -0.051096 13 C 5.208891 -0.044303 0.397239 0.398957 14 H -0.044303 0.461670 -0.002687 0.002226 15 H 0.397239 -0.002687 0.465273 -0.022205 16 H 0.398957 0.002226 -0.022205 0.464371 Mulliken atomic charges: 1 1 C -0.468477 2 C -0.442548 3 H 0.224991 4 H 0.222129 5 H 0.230609 6 H 0.219266 7 C -0.203620 8 C -0.419907 9 H 0.220334 10 H 0.210028 11 H 0.205355 12 C -0.203477 13 C -0.434713 14 H 0.220257 15 H 0.211099 16 H 0.208675 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021357 2 C 0.007326 7 C 0.016714 8 C -0.004524 12 C 0.016780 13 C -0.014939 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 851.0166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0283 Y= 0.2912 Z= 0.0429 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4147 YY= -38.1408 ZZ= -40.2048 XY= -0.2817 XZ= -0.0032 YZ= 0.8475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5054 YY= 0.7793 ZZ= -1.2847 XY= -0.2817 XZ= -0.0032 YZ= 0.8475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5986 YYY= 0.0931 ZZZ= 0.7286 XYY= 4.5079 XXY= 2.5094 XXZ= -3.7637 XZZ= -4.2695 YZZ= 0.6311 YYZ= -0.0366 XYZ= -5.0300 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0405 YYYY= -142.4363 ZZZZ= -81.5409 XXXY= -13.3038 XXXZ= 0.6520 YYYX= -0.3588 YYYZ= 1.4710 ZZZX= 1.0856 ZZZY= 1.8003 XXYY= -182.6133 XXZZ= -185.1285 YYZZ= -35.7206 XXYZ= 5.6835 YYXZ= 0.7681 ZZXY= 1.9124 N-N= 2.153688568247D+02 E-N=-9.689050750501D+02 KE= 2.312797277856D+02 1|1|UNPC-CHWS-267|FOpt|RHF|3-21G|C6H10|LKR09|08-Dec-2011|0||# opt hf/3 -21g geom=connectivity||Anti 4 optimisation||0,1|C,-0.345128422,0.7641 059493,-0.0085421103|C,0.3046117187,-0.6359835811,0.0188708229|H,-0.03 78344572,1.2790788588,-0.9138004145|H,0.0025763416,1.3432157212,0.8390 904424|H,-0.0072797403,-1.1451476464,0.9266730528|H,-0.0817397828,-1.2 230651176,-0.8113159149|C,-1.8508984394,0.6590465564,0.0244997295|C,-2 .611163573,1.0821196815,1.0119065526|H,-2.302011078,0.1855823505,-0.83 11337116|H,-3.6787262913,0.9724090126,0.9919639446|H,-2.197216181,1.55 83799968,1.8817381314|C,1.8161030425,-0.6449172539,-0.0507846721|C,2.6 084873303,0.4036249832,-0.126155266|H,2.2548362786,-1.6281749336,-0.03 26013071|H,3.6752289351,0.292400879,-0.1699563685|H,2.2396916884,1.410 6678434,-0.147201721||Version=IA32W-G09RevB.01|State=1-A|HF=-231.69097 05|RMSD=7.404e-009|RMSF=1.506e-005|Dipole=-0.0195918,-0.1089972,-0.035 6876|Quadrupole=0.5068163,0.2034264,-0.7102426,0.296498,0.0483492,0.80 24117|PG=C01 [X(C6H10)]||@ Spring appears, and we are once more children. -- Anonymous Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 15:27:43 2011.