Entering Link 1 = C:\G09W\l1.exe PID= 3608. 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 13-Feb-2011 ****************************************** %mem=250MB %chk=H:\3rdyearlab3\react_antiopt2.chk ------------------------------------ # opt b3lyp/3-21g* geom=connectivity ------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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 1,5-hexadiene opt 2 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.73725 1.91694 -0.23531 H 3.30541 1.20459 -0.79624 H 1.6963 1.74783 -0.05438 C 3.33604 3.03335 0.24598 H 2.76788 3.7457 0.80691 C 4.83423 3.27674 -0.01442 H 5.02242 4.32919 -0.05727 H 5.40885 2.84362 0.77749 C 5.23452 2.62877 -1.35288 H 5.04632 1.57632 -1.31003 H 4.65989 3.06189 -2.14479 C 6.7327 2.87216 -1.61328 H 7.20548 3.75362 -1.23328 C 7.45231 1.96993 -2.32372 H 6.97953 1.08847 -2.70373 H 8.49325 2.13904 -2.50465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -90.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 30.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 90.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -150.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.737246 1.916942 -0.235309 2 1 0 3.305411 1.204589 -0.796238 3 1 0 1.696300 1.747834 -0.054385 4 6 0 3.336043 3.033351 0.245982 5 1 0 2.767878 3.745703 0.806912 6 6 0 4.834227 3.276741 -0.014415 7 1 0 5.022422 4.329189 -0.057269 8 1 0 5.408852 2.843618 0.777487 9 6 0 5.234518 2.628768 -1.352884 10 1 0 5.046322 1.576320 -1.310030 11 1 0 4.659892 3.061891 -2.144786 12 6 0 6.732702 2.872159 -1.613281 13 1 0 7.205482 3.753621 -1.233277 14 6 0 7.452306 1.969934 -2.323723 15 1 0 6.979526 1.088472 -2.703726 16 1 0 8.493252 2.139043 -2.504648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.327561 3.641061 4.210284 2.148263 2.483995 8 H 3.003658 3.096368 3.959267 2.148263 2.790944 9 C 2.827019 2.461624 3.870547 2.514809 3.463607 10 H 2.569607 1.852819 3.581719 2.732978 3.791962 11 H 2.941697 2.665103 3.857383 2.732978 3.572092 12 C 4.333002 3.898034 5.390696 3.875582 4.726546 13 H 4.932997 4.679650 5.980306 4.204707 4.884134 14 C 5.157138 4.485053 6.191190 4.967682 5.907461 15 H 4.977588 4.141390 5.946952 5.075263 6.092900 16 H 6.191190 5.541260 7.235702 5.912914 6.806445 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 3.024610 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.545589 2.845902 2.272510 3.067328 14 C 3.727598 4.075197 3.815302 2.509019 2.640315 15 H 4.077159 4.619116 4.203142 2.691159 2.432624 16 H 4.569911 4.778395 4.558767 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323172 0.933132 -0.067649 2 1 0 -1.526075 1.620960 -0.258511 3 1 0 -3.321436 1.294629 0.065355 4 6 0 -2.068387 -0.395883 0.005631 5 1 0 -2.865484 -1.083712 0.196492 6 6 0 -0.631633 -0.916169 -0.185793 7 1 0 -0.498164 -1.812576 0.383012 8 1 0 -0.462157 -1.122656 -1.221911 9 6 0 0.369104 0.150889 0.295363 10 1 0 0.235635 1.047297 -0.273442 11 1 0 0.199627 0.357376 1.331481 12 6 0 1.805857 -0.369396 0.103939 13 1 0 2.007024 -1.418722 0.161798 14 6 0 2.815414 0.501767 -0.137795 15 1 0 2.614248 1.551093 -0.195654 16 1 0 3.813678 0.140270 -0.270798 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3617413 1.6285621 1.4529472 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 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 215.3561400787 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= 402 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= 402 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=4907794. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.321615935 A.U. after 14 cycles Convg = 0.3676D-08 -V/T = 2.0086 ********************************************************************** 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 -- -10.12407 -10.12298 -10.11716 -10.11538 -10.10793 Alpha occ. eigenvalues -- -10.10783 -0.81356 -0.76601 -0.70765 -0.63771 Alpha occ. eigenvalues -- -0.56159 -0.54548 -0.47848 -0.47115 -0.43968 Alpha occ. eigenvalues -- -0.42363 -0.39709 -0.37622 -0.36134 -0.34356 Alpha occ. eigenvalues -- -0.32405 -0.25070 -0.24961 Alpha virt. eigenvalues -- 0.02100 0.02404 0.13186 0.13742 0.14974 Alpha virt. eigenvalues -- 0.17054 0.17995 0.18750 0.20330 0.21951 Alpha virt. eigenvalues -- 0.23319 0.25953 0.26240 0.31711 0.34554 Alpha virt. eigenvalues -- 0.39232 0.40255 0.66845 0.67699 0.70672 Alpha virt. eigenvalues -- 0.71964 0.72835 0.73487 0.76073 0.78487 Alpha virt. eigenvalues -- 0.81298 0.82800 0.83660 0.84090 0.86663 Alpha virt. eigenvalues -- 0.91841 0.96611 0.99626 1.02979 1.03812 Alpha virt. eigenvalues -- 1.08503 1.09305 1.10987 1.11298 1.15048 Alpha virt. eigenvalues -- 1.17632 1.21326 1.35761 1.38443 1.42860 Alpha virt. eigenvalues -- 1.48429 1.53747 1.75695 1.77870 1.91188 Alpha virt. eigenvalues -- 2.32343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203741 0.382583 0.380365 0.556005 -0.046050 -0.078376 2 H 0.382583 0.505240 -0.027085 -0.052899 0.003290 -0.007779 3 H 0.380365 -0.027085 0.508007 -0.045102 -0.004060 0.003796 4 C 0.556005 -0.052899 -0.045102 5.170292 0.390427 0.294807 5 H -0.046050 0.003290 -0.004060 0.390427 0.509404 -0.038809 6 C -0.078376 -0.007779 0.003796 0.294807 -0.038809 5.405136 7 H 0.003450 0.000125 -0.000069 -0.040458 -0.002570 0.370955 8 H -0.001780 0.000330 -0.000085 -0.040060 0.001238 0.368756 9 C -0.018136 0.003017 0.000226 -0.065304 0.002673 0.265269 10 H -0.000557 0.008921 -0.000008 -0.003731 -0.000018 -0.042142 11 H 0.002434 -0.000196 -0.000060 0.000225 0.000081 -0.045316 12 C 0.000426 -0.000043 -0.000003 0.004463 -0.000043 -0.064771 13 H -0.000003 0.000000 0.000000 0.000047 -0.000002 -0.002435 14 C -0.000002 -0.000017 0.000000 -0.000097 0.000000 0.003100 15 H -0.000004 -0.000004 0.000000 0.000000 0.000000 0.000071 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.003450 -0.001780 -0.018136 -0.000557 0.002434 0.000426 2 H 0.000125 0.000330 0.003017 0.008921 -0.000196 -0.000043 3 H -0.000069 -0.000085 0.000226 -0.000008 -0.000060 -0.000003 4 C -0.040458 -0.040060 -0.065304 -0.003731 0.000225 0.004463 5 H -0.002570 0.001238 0.002673 -0.000018 0.000081 -0.000043 6 C 0.370955 0.368756 0.265269 -0.042142 -0.045316 -0.064771 7 H 0.540043 -0.030267 -0.042692 0.003937 -0.003463 -0.002477 8 H -0.030267 0.521352 -0.044219 -0.003298 0.004083 0.001416 9 C -0.042692 -0.044219 5.414723 0.371582 0.369610 0.291834 10 H 0.003937 -0.003298 0.371582 0.519497 -0.028791 -0.042723 11 H -0.003463 0.004083 0.369610 -0.028791 0.520183 -0.042033 12 C -0.002477 0.001416 0.291834 -0.042723 -0.042033 5.171426 13 H 0.002955 0.000407 -0.042566 0.002602 0.001118 0.387386 14 C 0.000086 0.000269 -0.076302 -0.001958 -0.001581 0.555403 15 H 0.000004 0.000011 -0.006038 0.003864 0.000407 -0.051243 16 H 0.000002 -0.000006 0.003785 0.000041 -0.000086 -0.045839 13 14 15 16 1 C -0.000003 -0.000002 -0.000004 0.000000 2 H 0.000000 -0.000017 -0.000004 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000047 -0.000097 0.000000 0.000001 5 H -0.000002 0.000000 0.000000 0.000000 6 C -0.002435 0.003100 0.000071 -0.000103 7 H 0.002955 0.000086 0.000004 0.000002 8 H 0.000407 0.000269 0.000011 -0.000006 9 C -0.042566 -0.076302 -0.006038 0.003785 10 H 0.002602 -0.001958 0.003864 0.000041 11 H 0.001118 -0.001581 0.000407 -0.000086 12 C 0.387386 0.555403 -0.051243 -0.045839 13 H 0.513346 -0.045202 0.003414 -0.003925 14 C -0.045202 5.183166 0.385939 0.379219 15 H 0.003414 0.385939 0.511309 -0.028198 16 H -0.003925 0.379219 -0.028198 0.512391 Mulliken atomic charges: 1 1 C -0.384095 2 H 0.184518 3 H 0.184079 4 C -0.168616 5 H 0.184438 6 C -0.432160 7 H 0.200438 8 H 0.221853 9 C -0.427460 10 H 0.212782 11 H 0.223385 12 C -0.163180 13 H 0.182855 14 C -0.382024 15 H 0.180469 16 H 0.182718 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015498 4 C 0.015822 6 C -0.009869 9 C 0.008707 12 C 0.019675 14 C -0.018837 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 835.0050 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1073 Y= -0.2911 Z= 0.0390 Tot= 0.3127 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8473 YY= -35.7253 ZZ= -41.1033 XY= 0.1537 XZ= -0.8272 YZ= -0.5619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3780 YY= 2.5000 ZZ= -2.8780 XY= 0.1537 XZ= -0.8272 YZ= -0.5619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7631 YYY= 0.2448 ZZZ= 0.5182 XYY= 0.3061 XXY= -1.8148 XXZ= 0.1993 XZZ= -0.3766 YZZ= -1.1675 YYZ= -0.1586 XYZ= -0.1602 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -850.7470 YYYY= -168.1043 ZZZZ= -60.7429 XXXY= -5.1726 XXXZ= -17.1520 YYYX= 0.9090 YYYZ= -3.3126 ZZZX= 0.0941 ZZZY= 1.2772 XXYY= -169.1122 XXZZ= -182.8303 YYZZ= -40.4437 XXYZ= -2.1212 YYXZ= -0.8560 ZZXY= 1.2029 N-N= 2.153561400787D+02 E-N=-9.699620309712D+02 KE= 2.313429548295D+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 0.008587384 0.033542741 0.017339138 2 1 -0.002723274 -0.009252538 -0.004230409 3 1 -0.009870749 -0.005712322 -0.000122701 4 6 0.004764457 -0.032637275 -0.017175617 5 1 -0.003731782 0.008850306 0.007043519 6 6 -0.033237590 -0.008793550 -0.011043152 7 1 0.004782269 0.017528062 0.000808355 8 1 0.011380853 -0.005137120 0.014554981 9 6 0.035545256 0.021418850 0.015022456 10 1 0.001229064 -0.014532383 -0.003239456 11 1 -0.011692846 0.006865069 -0.012491345 12 6 -0.002019985 -0.041044387 -0.023593880 13 1 0.001604970 0.011381600 0.004855954 14 6 -0.014297003 0.030334634 0.022195884 15 1 -0.000969680 -0.010382444 -0.005046879 16 1 0.010648655 -0.002429245 -0.004876849 ------------------------------------------------------------------- Cartesian Forces: Max 0.041044387 RMS 0.015860334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030687876 RMS 0.009527787 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=-2.22764723D-02 EMin= 2.36824037D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.18626043 RMS(Int)= 0.00916066 Iteration 2 RMS(Cart)= 0.01587970 RMS(Int)= 0.00048338 Iteration 3 RMS(Cart)= 0.00018251 RMS(Int)= 0.00047842 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00047842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00692 0.00000 0.01754 0.01754 2.03955 R2 2.02201 0.01049 0.00000 0.02658 0.02658 2.04858 R3 2.56096 -0.01818 0.00000 -0.03236 -0.03236 2.52859 R4 2.02201 0.01157 0.00000 0.02933 0.02933 2.05133 R5 2.91018 0.00419 0.00000 0.01364 0.01364 2.92382 R6 2.02201 0.01805 0.00000 0.04575 0.04575 2.06775 R7 2.02201 0.01897 0.00000 0.04807 0.04807 2.07008 R8 2.91018 0.01080 0.00000 0.03512 0.03512 2.94530 R9 2.02201 0.01395 0.00000 0.03535 0.03535 2.05736 R10 2.02201 0.01830 0.00000 0.04639 0.04639 2.06839 R11 2.91018 -0.00574 0.00000 -0.01867 -0.01867 2.89151 R12 2.02201 0.01180 0.00000 0.02991 0.02991 2.05192 R13 2.56096 -0.02053 0.00000 -0.03656 -0.03656 2.52440 R14 2.02201 0.01079 0.00000 0.02734 0.02734 2.04935 R15 2.02201 0.01079 0.00000 0.02736 0.02736 2.04936 A1 2.09440 -0.00834 0.00000 -0.04575 -0.04578 2.04862 A2 2.09440 0.00768 0.00000 0.04215 0.04213 2.13652 A3 2.09440 0.00066 0.00000 0.00360 0.00358 2.09797 A4 2.09440 -0.01257 0.00000 -0.04814 -0.04823 2.04616 A5 2.09440 0.03069 0.00000 0.12666 0.12658 2.22097 A6 2.09440 -0.01811 0.00000 -0.07853 -0.07861 2.01578 A7 1.91063 -0.00931 0.00000 -0.03826 -0.03801 1.87262 A8 1.91063 -0.00757 0.00000 -0.01355 -0.01566 1.89498 A9 1.91063 0.02973 0.00000 0.13554 0.13470 2.04533 A10 1.91063 0.00242 0.00000 -0.03200 -0.03362 1.87702 A11 1.91063 -0.00817 0.00000 -0.03509 -0.03490 1.87573 A12 1.91063 -0.00709 0.00000 -0.01664 -0.01882 1.89182 A13 1.91063 0.00146 0.00000 0.01922 0.01952 1.93015 A14 1.91063 -0.00365 0.00000 -0.01406 -0.01410 1.89653 A15 1.91063 0.00857 0.00000 0.03892 0.03885 1.94948 A16 1.91063 0.00051 0.00000 -0.00982 -0.00997 1.90067 A17 1.91063 -0.00585 0.00000 -0.03455 -0.03501 1.87562 A18 1.91063 -0.00104 0.00000 0.00029 0.00019 1.91083 A19 2.09440 -0.01096 0.00000 -0.05057 -0.05057 2.04382 A20 2.09440 0.01408 0.00000 0.05813 0.05812 2.15252 A21 2.09440 -0.00312 0.00000 -0.00756 -0.00757 2.08683 A22 2.09440 0.00223 0.00000 0.01221 0.01221 2.10661 A23 2.09440 0.00407 0.00000 0.02235 0.02235 2.11675 A24 2.09440 -0.00630 0.00000 -0.03456 -0.03456 2.05983 D1 -3.14159 0.00071 0.00000 0.01825 0.01837 -3.12323 D2 0.00000 -0.00019 0.00000 -0.00773 -0.00785 -0.00785 D3 0.00000 0.00007 0.00000 0.00527 0.00538 0.00539 D4 -3.14159 -0.00083 0.00000 -0.02071 -0.02083 3.12077 D5 2.61799 0.00397 0.00000 0.05150 0.05097 2.66896 D6 -1.57080 -0.00341 0.00000 -0.01941 -0.01960 -1.59039 D7 0.52360 0.00148 0.00000 0.03491 0.03539 0.55899 D8 -0.52360 0.00308 0.00000 0.02553 0.02515 -0.49845 D9 1.57080 -0.00431 0.00000 -0.04539 -0.04542 1.52538 D10 -2.61799 0.00058 0.00000 0.00893 0.00957 -2.60843 D11 -1.04720 -0.00164 0.00000 -0.03769 -0.03784 -1.08504 D12 1.04720 -0.00236 0.00000 -0.04656 -0.04692 1.00028 D13 3.14159 -0.00062 0.00000 -0.03097 -0.03153 3.11006 D14 3.14159 -0.00343 0.00000 -0.05234 -0.05179 3.08980 D15 -1.04720 -0.00415 0.00000 -0.06121 -0.06087 -1.10807 D16 1.04720 -0.00241 0.00000 -0.04563 -0.04548 1.00171 D17 1.04720 0.00295 0.00000 0.01853 0.01875 1.06595 D18 3.14159 0.00223 0.00000 0.00966 0.00968 -3.13192 D19 -1.04720 0.00397 0.00000 0.02524 0.02506 -1.02213 D20 -0.52360 0.00023 0.00000 -0.02770 -0.02798 -0.55158 D21 2.61799 0.00042 0.00000 -0.02225 -0.02258 2.59542 D22 -2.61799 -0.00322 0.00000 -0.05391 -0.05354 -2.67153 D23 0.52360 -0.00303 0.00000 -0.04846 -0.04813 0.47547 D24 1.57080 0.00038 0.00000 -0.02091 -0.02093 1.54986 D25 -1.57080 0.00056 0.00000 -0.01546 -0.01553 -1.58633 D26 0.00000 -0.00058 0.00000 -0.01262 -0.01266 -0.01266 D27 -3.14159 -0.00056 0.00000 -0.01224 -0.01228 3.12931 D28 3.14159 -0.00039 0.00000 -0.00716 -0.00713 3.13446 D29 0.00000 -0.00037 0.00000 -0.00679 -0.00675 -0.00675 Item Value Threshold Converged? Maximum Force 0.030688 0.000450 NO RMS Force 0.009528 0.000300 NO Maximum Displacement 0.814436 0.001800 NO RMS Displacement 0.195373 0.001200 NO Predicted change in Energy=-1.234660D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.513359 1.962416 -0.100589 2 1 0 2.874430 1.127045 -0.680788 3 1 0 1.475370 1.941152 0.211372 4 6 0 3.299385 2.988522 0.245401 5 1 0 2.853319 3.775938 0.844861 6 6 0 4.799366 3.172657 -0.086310 7 1 0 4.998767 4.248387 -0.104637 8 1 0 5.392229 2.740726 0.727282 9 6 0 5.308629 2.579315 -1.434564 10 1 0 5.182004 1.498096 -1.449166 11 1 0 4.725592 3.015633 -2.251709 12 6 0 6.794407 2.870702 -1.655524 13 1 0 7.183547 3.796782 -1.243250 14 6 0 7.611135 2.052779 -2.325199 15 1 0 7.243503 1.120190 -2.738953 16 1 0 8.657337 2.297835 -2.471814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079281 0.000000 3 H 1.084063 1.848266 0.000000 4 C 1.338073 2.122148 2.103610 0.000000 5 H 2.073237 3.056908 2.380440 1.085518 0.000000 6 C 2.586642 2.871117 3.557270 1.547217 2.240117 7 H 3.376823 3.819363 4.223449 2.144221 2.393261 8 H 3.095001 3.305441 4.030790 2.161853 2.744367 9 C 3.158099 2.933018 4.220218 2.650811 3.557560 10 H 3.025875 2.460281 4.085685 2.938909 3.984206 11 H 3.260454 3.075933 4.217253 2.875824 3.697596 12 C 4.644371 4.399622 5.713276 3.980274 4.754319 13 H 5.145992 5.100230 6.175968 4.237462 4.807443 14 C 5.562767 5.098769 6.640351 5.106348 5.971211 15 H 5.481293 4.829585 6.530678 5.287070 6.258629 16 H 6.594216 6.166080 7.675114 6.047145 6.846294 6 7 8 9 10 6 C 0.000000 7 H 1.094208 0.000000 8 H 1.095437 1.766336 0.000000 9 C 1.558587 2.156507 2.169474 0.000000 10 H 2.192703 3.066828 2.515005 1.088707 0.000000 11 H 2.172339 2.490828 3.065023 1.094547 1.776319 12 C 2.556130 2.743645 2.767808 1.530119 2.127552 13 H 2.722565 2.504725 2.864798 2.243690 3.054920 14 C 3.764677 4.071370 3.835942 2.524283 2.641171 15 H 4.150054 4.665199 4.250663 2.752129 2.460923 16 H 4.619511 4.774234 4.592526 3.516954 3.709897 11 12 13 14 15 11 H 0.000000 12 C 2.157878 0.000000 13 H 2.769246 1.085829 0.000000 14 C 3.042835 1.335854 2.096424 0.000000 15 H 3.189042 2.107084 3.066736 1.084467 0.000000 16 H 4.002786 2.113058 2.434804 1.084476 1.859339 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611301 0.820612 -0.058810 2 1 0 -2.005603 1.696055 -0.236515 3 1 0 -3.678224 0.968963 0.063095 4 6 0 -2.092045 -0.411268 -0.001508 5 1 0 -2.780995 -1.233589 0.164281 6 6 0 -0.607803 -0.811135 -0.177621 7 1 0 -0.451659 -1.737331 0.383692 8 1 0 -0.429112 -1.032041 -1.235568 9 6 0 0.466815 0.211985 0.299467 10 1 0 0.390613 1.139059 -0.266227 11 1 0 0.298374 0.428365 1.359108 12 6 0 1.885838 -0.327464 0.108061 13 1 0 2.023421 -1.400747 0.198380 14 6 0 2.938451 0.452312 -0.153593 15 1 0 2.820944 1.525697 -0.254116 16 1 0 3.932513 0.035318 -0.272102 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6445776 1.4550056 1.3329691 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 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 211.1736194293 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= 402 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= 402 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=4907803. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.330187124 A.U. after 14 cycles Convg = 0.5013D-08 -V/T = 2.0096 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 0.007176264 0.008864283 0.002758916 2 1 0.000523758 -0.003237367 -0.002998839 3 1 -0.000976334 -0.001801640 -0.000714749 4 6 0.005919114 -0.007561513 -0.007107420 5 1 0.002158665 0.003342725 0.001525165 6 6 -0.010893242 -0.001702387 -0.001628641 7 1 0.001717781 0.002063594 0.001641569 8 1 0.001415602 0.000565046 0.002458728 9 6 0.004057072 0.004852398 0.006100295 10 1 -0.004304813 -0.004150713 -0.001143570 11 1 -0.002196016 0.000105269 -0.001305459 12 6 -0.002570378 -0.006554362 -0.002574236 13 1 -0.000888531 0.002843376 0.000288973 14 6 -0.003453463 0.005703274 0.005209803 15 1 0.001901413 -0.001802316 -0.001160179 16 1 0.000413109 -0.001529665 -0.001350356 ------------------------------------------------------------------- Cartesian Forces: Max 0.010893242 RMS 0.003914802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015702137 RMS 0.003430586 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= -8.57D-03 DEPred=-1.23D-02 R= 6.94D-01 SS= 1.41D+00 RLast= 3.29D-01 DXNew= 5.0454D-01 9.8600D-01 Trust test= 6.94D-01 RLast= 3.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00241 0.01239 0.01242 Eigenvalues --- 0.02679 0.02681 0.02681 0.02685 0.03553 Eigenvalues --- 0.04102 0.05267 0.05361 0.09111 0.09896 Eigenvalues --- 0.12697 0.13224 0.15053 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16078 0.20980 0.22005 Eigenvalues --- 0.22022 0.25146 0.28258 0.28519 0.33083 Eigenvalues --- 0.36007 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38727 Eigenvalues --- 0.52543 0.54024 RFO step: Lambda=-3.23418943D-03 EMin= 2.35318983D-03 Quartic linear search produced a step of -0.11913. Iteration 1 RMS(Cart)= 0.09379442 RMS(Int)= 0.00373514 Iteration 2 RMS(Cart)= 0.00543899 RMS(Int)= 0.00008093 Iteration 3 RMS(Cart)= 0.00001456 RMS(Int)= 0.00008055 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03955 0.00429 -0.00209 0.01449 0.01240 2.05194 R2 2.04858 0.00076 -0.00317 0.00852 0.00535 2.05393 R3 2.52859 -0.00663 0.00386 -0.01912 -0.01526 2.51333 R4 2.05133 0.00238 -0.00349 0.01299 0.00950 2.06083 R5 2.92382 -0.01570 -0.00162 -0.04445 -0.04607 2.87774 R6 2.06775 0.00231 -0.00545 0.01699 0.01154 2.07930 R7 2.07008 0.00237 -0.00573 0.01771 0.01199 2.08206 R8 2.94530 -0.00562 -0.00418 -0.00843 -0.01261 2.93269 R9 2.05736 0.00464 -0.00421 0.01980 0.01559 2.07294 R10 2.06839 0.00219 -0.00553 0.01686 0.01133 2.07973 R11 2.89151 -0.00478 0.00222 -0.01917 -0.01694 2.87456 R12 2.05192 0.00222 -0.00356 0.01276 0.00920 2.06112 R13 2.52440 -0.00350 0.00436 -0.01514 -0.01078 2.51361 R14 2.04935 0.00135 -0.00326 0.01007 0.00681 2.05616 R15 2.04936 0.00024 -0.00326 0.00748 0.00422 2.05358 A1 2.04862 -0.00191 0.00545 -0.02068 -0.01530 2.03332 A2 2.13652 -0.00034 -0.00502 0.00788 0.00279 2.13931 A3 2.09797 0.00226 -0.00043 0.01303 0.01254 2.11051 A4 2.04616 0.00664 0.00575 0.01986 0.02553 2.07169 A5 2.22097 -0.00601 -0.01508 0.00690 -0.00826 2.21271 A6 2.01578 -0.00063 0.00937 -0.02628 -0.01700 1.99878 A7 1.87262 0.00387 0.00453 0.01268 0.01744 1.89006 A8 1.89498 0.00340 0.00187 -0.00298 -0.00111 1.89387 A9 2.04533 -0.01209 -0.01605 -0.01745 -0.03342 2.01191 A10 1.87702 -0.00260 0.00401 -0.01080 -0.00667 1.87035 A11 1.87573 0.00436 0.00416 0.01837 0.02268 1.89841 A12 1.89182 0.00350 0.00224 0.00041 0.00260 1.89442 A13 1.93015 -0.00101 -0.00233 -0.00394 -0.00640 1.92375 A14 1.89653 0.00065 0.00168 -0.00609 -0.00444 1.89210 A15 1.94948 -0.00190 -0.00463 0.00509 0.00046 1.94995 A16 1.90067 -0.00133 0.00119 -0.01767 -0.01657 1.88409 A17 1.87562 0.00294 0.00417 0.01840 0.02263 1.89825 A18 1.91083 0.00065 -0.00002 0.00378 0.00378 1.91461 A19 2.04382 -0.00333 0.00602 -0.02730 -0.02128 2.02254 A20 2.15252 0.00348 -0.00692 0.02767 0.02073 2.17325 A21 2.08683 -0.00016 0.00090 -0.00042 0.00047 2.08730 A22 2.10661 0.00204 -0.00145 0.01377 0.01232 2.11892 A23 2.11675 0.00107 -0.00266 0.01087 0.00821 2.12495 A24 2.05983 -0.00311 0.00412 -0.02464 -0.02052 2.03931 D1 -3.12323 -0.00088 -0.00219 -0.03312 -0.03548 3.12448 D2 -0.00785 -0.00061 0.00093 -0.01013 -0.00902 -0.01687 D3 0.00539 -0.00013 -0.00064 -0.01182 -0.01264 -0.00725 D4 3.12077 0.00013 0.00248 0.01117 0.01382 3.13459 D5 2.66896 -0.00086 -0.00607 -0.11364 -0.11957 2.54940 D6 -1.59039 -0.00014 0.00233 -0.12115 -0.11875 -1.70914 D7 0.55899 -0.00150 -0.00422 -0.13594 -0.14000 0.41899 D8 -0.49845 -0.00050 -0.00300 -0.09041 -0.09350 -0.59195 D9 1.52538 0.00022 0.00541 -0.09792 -0.09269 1.43269 D10 -2.60843 -0.00115 -0.00114 -0.11271 -0.11394 -2.72236 D11 -1.08504 0.00178 0.00451 0.05173 0.05613 -1.02891 D12 1.00028 -0.00005 0.00559 0.02393 0.02951 1.02978 D13 3.11006 -0.00001 0.00376 0.02781 0.03156 -3.14157 D14 3.08980 0.00142 0.00617 0.03242 0.03856 3.12836 D15 -1.10807 -0.00041 0.00725 0.00462 0.01194 -1.09613 D16 1.00171 -0.00037 0.00542 0.00850 0.01399 1.01570 D17 1.06595 0.00039 -0.00223 0.03526 0.03297 1.09893 D18 -3.13192 -0.00144 -0.00115 0.00746 0.00635 -3.12557 D19 -1.02213 -0.00140 -0.00299 0.01134 0.00840 -1.01373 D20 -0.55158 -0.00107 0.00333 -0.09647 -0.09305 -0.64462 D21 2.59542 -0.00088 0.00269 -0.08644 -0.08370 2.51172 D22 -2.67153 -0.00060 0.00638 -0.10683 -0.10051 -2.77203 D23 0.47547 -0.00041 0.00573 -0.09680 -0.09116 0.38431 D24 1.54986 -0.00104 0.00249 -0.09830 -0.09579 1.45407 D25 -1.58633 -0.00085 0.00185 -0.08827 -0.08644 -1.67277 D26 -0.01266 -0.00036 0.00151 -0.01304 -0.01156 -0.02422 D27 3.12931 -0.00040 0.00146 -0.01418 -0.01274 3.11657 D28 3.13446 -0.00015 0.00085 -0.00270 -0.00183 3.13264 D29 -0.00675 -0.00019 0.00080 -0.00384 -0.00301 -0.00976 Item Value Threshold Converged? Maximum Force 0.015702 0.000450 NO RMS Force 0.003431 0.000300 NO Maximum Displacement 0.347847 0.001800 NO RMS Displacement 0.093221 0.001200 NO Predicted change in Energy=-2.052959D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.569998 1.979295 -0.168028 2 1 0 2.923955 1.225511 -0.864861 3 1 0 1.533336 1.898572 0.148446 4 6 0 3.345916 2.963418 0.277331 5 1 0 2.920275 3.696058 0.963881 6 6 0 4.810053 3.198166 -0.069406 7 1 0 4.990229 4.283424 -0.090593 8 1 0 5.432114 2.781027 0.738650 9 6 0 5.277804 2.587886 -1.417441 10 1 0 5.121089 1.502183 -1.416835 11 1 0 4.666133 3.018427 -2.224714 12 6 0 6.748887 2.869713 -1.682758 13 1 0 7.111398 3.847684 -1.363735 14 6 0 7.583421 2.021848 -2.277712 15 1 0 7.255356 1.035865 -2.600378 16 1 0 8.622420 2.279100 -2.465435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085842 0.000000 3 H 1.086895 1.847599 0.000000 4 C 1.329996 2.122020 2.106171 0.000000 5 H 2.085950 3.073746 2.412363 1.090543 0.000000 6 C 2.552101 2.842794 3.531753 1.522836 2.210620 7 H 3.342533 3.770916 4.206515 2.140456 2.396169 8 H 3.107498 3.358830 4.040735 2.144366 2.682787 9 C 3.043621 2.775250 4.116819 2.597203 3.529403 10 H 2.880142 2.282240 3.934361 2.855983 3.914649 11 H 3.115049 2.845862 4.086609 2.829527 3.697884 12 C 4.533252 4.242931 5.612344 3.928224 4.727137 13 H 5.054197 4.965818 6.099222 4.201652 4.796488 14 C 5.439393 4.933652 6.519584 5.036988 5.920798 15 H 5.362739 4.670013 6.406388 5.223063 6.210757 16 H 6.480723 6.012020 7.565202 5.986029 6.803120 6 7 8 9 10 6 C 0.000000 7 H 1.100316 0.000000 8 H 1.101780 1.772033 0.000000 9 C 1.551912 2.172113 2.170217 0.000000 10 H 2.188302 3.084046 2.525528 1.096955 0.000000 11 H 2.167572 2.501945 3.069952 1.100543 1.777259 12 C 2.543593 2.761602 2.757712 1.521153 2.142565 13 H 2.719072 2.511994 2.894438 2.225319 3.076609 14 C 3.735226 4.077114 3.781919 2.525141 2.659745 15 H 4.130481 4.687906 4.185560 2.778277 2.484618 16 H 4.595626 4.780167 4.549301 3.518536 3.736641 11 12 13 14 15 11 H 0.000000 12 C 2.157243 0.000000 13 H 2.721815 1.090695 0.000000 14 C 3.083270 1.330148 2.095671 0.000000 15 H 3.282644 2.112235 3.075116 1.088073 0.000000 16 H 4.031967 2.114599 2.440776 1.086709 1.852757 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.526105 -0.840291 -0.035034 2 1 0 1.871737 -1.705261 -0.086817 3 1 0 3.591249 -1.041960 0.043308 4 6 0 2.066328 0.407563 -0.053933 5 1 0 2.779408 1.229549 0.017769 6 6 0 0.611028 0.841420 -0.167502 7 1 0 0.478103 1.761717 0.420784 8 1 0 0.402658 1.094931 -1.219279 9 6 0 -0.431656 -0.207194 0.303296 10 1 0 -0.328925 -1.131621 -0.278246 11 1 0 -0.231755 -0.446460 1.358752 12 6 0 -1.855075 0.308393 0.155120 13 1 0 -2.002273 1.367930 0.368030 14 6 0 -2.896453 -0.442664 -0.192352 15 1 0 -2.781939 -1.500655 -0.419165 16 1 0 -3.899923 -0.031526 -0.262708 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2987336 1.5096627 1.3768896 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 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 212.7752167159 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= 402 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= 402 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=4907794. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.332630980 A.U. after 15 cycles Convg = 0.2195D-08 -V/T = 2.0095 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 -0.001629531 -0.000715776 -0.001505853 2 1 -0.000251373 0.000085333 0.000394378 3 1 0.001000747 -0.000768884 -0.000647703 4 6 0.002353321 0.003466190 -0.000291984 5 1 0.000741432 -0.001329935 0.000701796 6 6 -0.001896963 -0.001967798 0.000004111 7 1 0.000945843 -0.001602925 0.000238626 8 1 0.000108195 0.002037515 -0.000379543 9 6 0.001874003 0.000775472 0.001535570 10 1 -0.001109660 0.000872992 -0.000657516 11 1 0.000204715 -0.000480129 0.000971116 12 6 -0.003139276 0.001081006 0.000560352 13 1 -0.000876107 0.000044157 -0.001106022 14 6 0.001593570 -0.001302326 0.000166287 15 1 0.000975707 0.000672387 0.000007212 16 1 -0.000894625 -0.000867279 0.000009173 ------------------------------------------------------------------- Cartesian Forces: Max 0.003466190 RMS 0.001242344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002935397 RMS 0.001011150 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= -2.44D-03 DEPred=-2.05D-03 R= 1.19D+00 SS= 1.41D+00 RLast= 3.86D-01 DXNew= 8.4853D-01 1.1574D+00 Trust test= 1.19D+00 RLast= 3.86D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00239 0.00241 0.01256 0.01280 Eigenvalues --- 0.02679 0.02681 0.02683 0.02723 0.03722 Eigenvalues --- 0.04058 0.05229 0.05374 0.09056 0.09659 Eigenvalues --- 0.12621 0.13043 0.15256 0.15999 0.16000 Eigenvalues --- 0.16000 0.16046 0.16258 0.21188 0.21994 Eigenvalues --- 0.22113 0.24656 0.27765 0.28604 0.30338 Eigenvalues --- 0.37159 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37375 0.38843 Eigenvalues --- 0.53941 0.56382 RFO step: Lambda=-1.62080943D-03 EMin= 1.83167250D-03 Quartic linear search produced a step of 0.43523. Iteration 1 RMS(Cart)= 0.15546812 RMS(Int)= 0.01392559 Iteration 2 RMS(Cart)= 0.02103716 RMS(Int)= 0.00016149 Iteration 3 RMS(Cart)= 0.00026816 RMS(Int)= 0.00004914 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05194 -0.00039 0.00540 -0.00291 0.00249 2.05443 R2 2.05393 -0.00109 0.00233 -0.00299 -0.00066 2.05327 R3 2.51333 0.00214 -0.00664 0.00611 -0.00053 2.51280 R4 2.06083 -0.00074 0.00413 -0.00256 0.00157 2.06240 R5 2.87774 -0.00255 -0.02005 0.00028 -0.01977 2.85797 R6 2.07930 -0.00143 0.00502 -0.00418 0.00084 2.08014 R7 2.08206 -0.00099 0.00522 -0.00261 0.00261 2.08467 R8 2.93269 -0.00202 -0.00549 -0.00354 -0.00903 2.92366 R9 2.07294 -0.00071 0.00678 -0.00340 0.00338 2.07633 R10 2.07973 -0.00101 0.00493 -0.00267 0.00227 2.08199 R11 2.87456 -0.00227 -0.00737 -0.00753 -0.01491 2.85966 R12 2.06112 -0.00058 0.00400 -0.00188 0.00212 2.06323 R13 2.51361 0.00192 -0.00469 0.00427 -0.00042 2.51320 R14 2.05616 -0.00091 0.00297 -0.00265 0.00031 2.05647 R15 2.05358 -0.00106 0.00184 -0.00259 -0.00076 2.05283 A1 2.03332 -0.00074 -0.00666 -0.00526 -0.01197 2.02136 A2 2.13931 -0.00034 0.00121 -0.00044 0.00072 2.14003 A3 2.11051 0.00108 0.00546 0.00588 0.01128 2.12179 A4 2.07169 0.00115 0.01111 -0.00266 0.00834 2.08003 A5 2.21271 -0.00221 -0.00359 -0.00191 -0.00562 2.20709 A6 1.99878 0.00106 -0.00740 0.00458 -0.00294 1.99584 A7 1.89006 0.00126 0.00759 0.00346 0.01117 1.90122 A8 1.89387 0.00134 -0.00048 0.01040 0.00981 1.90368 A9 2.01191 -0.00294 -0.01455 0.00234 -0.01219 1.99972 A10 1.87035 -0.00117 -0.00290 -0.01495 -0.01790 1.85245 A11 1.89841 0.00083 0.00987 -0.00392 0.00606 1.90446 A12 1.89442 0.00074 0.00113 0.00120 0.00223 1.89665 A13 1.92375 -0.00073 -0.00279 -0.00438 -0.00729 1.91646 A14 1.89210 0.00025 -0.00193 0.00121 -0.00076 1.89133 A15 1.94995 0.00023 0.00020 0.00605 0.00623 1.95617 A16 1.88409 -0.00037 -0.00721 -0.00584 -0.01314 1.87095 A17 1.89825 0.00080 0.00985 0.00374 0.01360 1.91184 A18 1.91461 -0.00021 0.00164 -0.00123 0.00042 1.91503 A19 2.02254 -0.00091 -0.00926 -0.00468 -0.01395 2.00859 A20 2.17325 0.00092 0.00902 0.00455 0.01357 2.18682 A21 2.08730 -0.00001 0.00021 0.00024 0.00044 2.08774 A22 2.11892 0.00061 0.00536 0.00271 0.00807 2.12699 A23 2.12495 0.00036 0.00357 0.00239 0.00596 2.13091 A24 2.03931 -0.00096 -0.00893 -0.00511 -0.01404 2.02527 D1 3.12448 0.00031 -0.01544 0.03167 0.01619 3.14067 D2 -0.01687 0.00000 -0.00393 -0.00434 -0.00824 -0.02510 D3 -0.00725 -0.00004 -0.00550 0.00896 0.00343 -0.00382 D4 3.13459 -0.00035 0.00602 -0.02705 -0.02100 3.11359 D5 2.54940 -0.00054 -0.05204 -0.12754 -0.17958 2.36981 D6 -1.70914 -0.00053 -0.05168 -0.13782 -0.18949 -1.89863 D7 0.41899 -0.00056 -0.06093 -0.12668 -0.18755 0.23144 D8 -0.59195 -0.00084 -0.04070 -0.16225 -0.20300 -0.79495 D9 1.43269 -0.00083 -0.04034 -0.17253 -0.21291 1.21979 D10 -2.72236 -0.00086 -0.04959 -0.16140 -0.21097 -2.93333 D11 -1.02891 0.00031 0.02443 -0.05233 -0.02799 -1.05690 D12 1.02978 -0.00041 0.01284 -0.06119 -0.04836 0.98143 D13 -3.14157 -0.00036 0.01374 -0.05812 -0.04441 3.09721 D14 3.12836 0.00006 0.01678 -0.05546 -0.03869 3.08967 D15 -1.09613 -0.00065 0.00519 -0.06431 -0.05906 -1.15519 D16 1.01570 -0.00060 0.00609 -0.06124 -0.05511 0.96059 D17 1.09893 0.00060 0.01435 -0.03624 -0.02193 1.07700 D18 -3.12557 -0.00011 0.00276 -0.04510 -0.04230 3.11532 D19 -1.01373 -0.00006 0.00366 -0.04203 -0.03835 -1.05208 D20 -0.64462 -0.00092 -0.04050 -0.16940 -0.20985 -0.85447 D21 2.51172 -0.00098 -0.03643 -0.17834 -0.21472 2.29700 D22 -2.77203 -0.00069 -0.04374 -0.17036 -0.21415 -2.98619 D23 0.38431 -0.00076 -0.03967 -0.17930 -0.21903 0.16528 D24 1.45407 -0.00060 -0.04169 -0.16479 -0.20647 1.24761 D25 -1.67277 -0.00066 -0.03762 -0.17373 -0.21134 -1.88411 D26 -0.02422 0.00003 -0.00503 0.00627 0.00124 -0.02298 D27 3.11657 0.00012 -0.00555 0.01095 0.00540 3.12197 D28 3.13264 -0.00003 -0.00080 -0.00294 -0.00374 3.12890 D29 -0.00976 0.00007 -0.00131 0.00173 0.00043 -0.00934 Item Value Threshold Converged? Maximum Force 0.002935 0.000450 NO RMS Force 0.001011 0.000300 NO Maximum Displacement 0.580701 0.001800 NO RMS Displacement 0.163547 0.001200 NO Predicted change in Energy=-1.570240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.559225 2.061965 -0.250515 2 1 0 2.846916 1.445793 -1.098735 3 1 0 1.541064 1.931177 0.105605 4 6 0 3.393037 2.922819 0.325532 5 1 0 3.044672 3.514331 1.173975 6 6 0 4.835938 3.168253 -0.055346 7 1 0 5.021794 4.253107 -0.070302 8 1 0 5.491332 2.755685 0.730283 9 6 0 5.253790 2.563765 -1.416820 10 1 0 5.122753 1.473062 -1.395819 11 1 0 4.579051 2.958028 -2.193428 12 6 0 6.687572 2.894591 -1.770082 13 1 0 6.958193 3.947447 -1.668491 14 6 0 7.597057 2.019711 -2.189755 15 1 0 7.370475 0.960349 -2.293085 16 1 0 8.609511 2.318093 -2.446605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087157 0.000000 3 H 1.086545 1.841544 0.000000 4 C 1.329716 2.123298 2.112233 0.000000 5 H 2.091459 3.079476 2.430767 1.091375 0.000000 6 C 2.538776 2.830502 3.523132 1.512372 2.199917 7 H 3.301186 3.697132 4.187814 2.139907 2.450108 8 H 3.168669 3.471896 4.083461 2.143502 2.599721 9 C 2.978716 2.672842 4.062300 2.574318 3.534968 10 H 2.868833 2.295308 3.910581 2.838444 3.884461 11 H 2.942369 2.546665 3.945801 2.784426 3.742085 12 C 4.477231 4.159371 5.561737 3.904659 4.724645 13 H 4.991654 4.846184 6.046325 4.211452 4.856217 14 C 5.398350 4.907499 6.477003 4.981572 5.854296 15 H 5.341701 4.703691 6.377950 5.150578 6.103761 16 H 6.441612 5.982070 7.525053 5.938185 6.745889 6 7 8 9 10 6 C 0.000000 7 H 1.100761 0.000000 8 H 1.103162 1.761725 0.000000 9 C 1.547132 2.172743 2.168711 0.000000 10 H 2.180092 3.081532 2.510235 1.098746 0.000000 11 H 2.163696 2.526047 3.069411 1.101743 1.771134 12 C 2.538457 2.740372 2.775268 1.513265 2.146969 13 H 2.777291 2.529284 3.053865 2.209729 3.092858 14 C 3.674048 4.013990 3.674555 2.526722 2.655435 15 H 4.038093 4.615119 3.986873 2.796272 2.473906 16 H 4.547609 4.718348 4.472934 3.518760 3.738410 11 12 13 14 15 11 H 0.000000 12 C 2.151536 0.000000 13 H 2.629605 1.091816 0.000000 14 C 3.160508 1.329926 2.096671 0.000000 15 H 3.434050 2.116879 3.079423 1.088239 0.000000 16 H 4.088792 2.117518 2.446856 1.086309 1.844519 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.503726 -0.814987 0.014450 2 1 0 1.848276 -1.674279 0.132405 3 1 0 3.568878 -1.029485 0.009722 4 6 0 2.042703 0.425011 -0.119738 5 1 0 2.751725 1.246829 -0.233769 6 6 0 0.590169 0.844027 -0.162629 7 1 0 0.456345 1.734031 0.471137 8 1 0 0.335589 1.157537 -1.189209 9 6 0 -0.408599 -0.250237 0.283090 10 1 0 -0.321432 -1.124756 -0.376350 11 1 0 -0.133358 -0.578851 1.298025 12 6 0 -1.837647 0.247520 0.277428 13 1 0 -1.997012 1.202901 0.781325 14 6 0 -2.869999 -0.386449 -0.271239 15 1 0 -2.751099 -1.334437 -0.792243 16 1 0 -3.880034 0.011206 -0.229217 --------------------------------------------------------------------- Rotational constants (GHZ): 11.2833273 1.5308380 1.4089016 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6846045268 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= 402 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= 402 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=4907794. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.334326028 A.U. after 13 cycles Convg = 0.9359D-08 -V/T = 2.0094 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 -0.002653821 -0.002326572 -0.002344861 2 1 0.000029176 0.000893625 0.001110191 3 1 0.000741784 0.000728692 -0.000235877 4 6 0.000315720 0.001889031 0.004067408 5 1 -0.000095186 -0.001354625 -0.000574514 6 6 0.002522880 -0.000305185 -0.000187793 7 1 -0.000240498 -0.000690299 -0.000463934 8 1 -0.001254500 0.001009249 -0.000885178 9 6 0.000014627 -0.002442682 -0.001277628 10 1 0.000419186 0.001421943 -0.000159459 11 1 0.001105015 0.000352942 0.001006889 12 6 -0.001664208 0.003094105 0.000405256 13 1 -0.000160309 -0.000879871 -0.001021438 14 6 0.002073027 -0.002716541 0.000117646 15 1 -0.000475771 0.001037547 -0.000029802 16 1 -0.000677122 0.000288642 0.000473094 ------------------------------------------------------------------- Cartesian Forces: Max 0.004067408 RMS 0.001402530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002266680 RMS 0.000769447 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= -1.70D-03 DEPred=-1.57D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 7.25D-01 DXNew= 1.4270D+00 2.1764D+00 Trust test= 1.08D+00 RLast= 7.25D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00131 0.00236 0.00244 0.01266 0.01351 Eigenvalues --- 0.02681 0.02681 0.02709 0.02748 0.03743 Eigenvalues --- 0.03993 0.05326 0.05410 0.09125 0.09619 Eigenvalues --- 0.12653 0.13003 0.15911 0.16000 0.16000 Eigenvalues --- 0.16007 0.16041 0.16269 0.21786 0.22067 Eigenvalues --- 0.22093 0.25089 0.27743 0.28604 0.32438 Eigenvalues --- 0.37177 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37435 0.39036 Eigenvalues --- 0.53941 0.55812 RFO step: Lambda=-6.52493519D-04 EMin= 1.30839419D-03 Quartic linear search produced a step of 0.53608. Iteration 1 RMS(Cart)= 0.14843158 RMS(Int)= 0.01216089 Iteration 2 RMS(Cart)= 0.02022115 RMS(Int)= 0.00013633 Iteration 3 RMS(Cart)= 0.00023420 RMS(Int)= 0.00004440 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05443 -0.00137 0.00133 -0.00329 -0.00196 2.05247 R2 2.05327 -0.00086 -0.00035 -0.00142 -0.00177 2.05150 R3 2.51280 0.00227 -0.00028 0.00250 0.00222 2.51502 R4 2.06240 -0.00115 0.00084 -0.00244 -0.00160 2.06080 R5 2.85797 0.00212 -0.01060 0.00889 -0.00171 2.85626 R6 2.08014 -0.00071 0.00045 0.00022 0.00067 2.08081 R7 2.08467 -0.00175 0.00140 -0.00422 -0.00282 2.08185 R8 2.92366 0.00055 -0.00484 0.00428 -0.00056 2.92309 R9 2.07633 -0.00146 0.00181 -0.00297 -0.00116 2.07517 R10 2.08199 -0.00126 0.00121 -0.00239 -0.00117 2.08082 R11 2.85966 -0.00067 -0.00799 -0.00172 -0.00972 2.84994 R12 2.06323 -0.00098 0.00114 -0.00206 -0.00092 2.06231 R13 2.51320 0.00137 -0.00022 0.00089 0.00066 2.51386 R14 2.05647 -0.00091 0.00017 -0.00165 -0.00148 2.05500 R15 2.05283 -0.00066 -0.00041 -0.00085 -0.00125 2.05158 A1 2.02136 0.00059 -0.00641 0.00537 -0.00111 2.02025 A2 2.14003 -0.00024 0.00039 -0.00076 -0.00043 2.13961 A3 2.12179 -0.00035 0.00605 -0.00455 0.00144 2.12323 A4 2.08003 -0.00072 0.00447 -0.00517 -0.00089 2.07914 A5 2.20709 0.00000 -0.00301 0.00357 0.00037 2.20746 A6 1.99584 0.00073 -0.00158 0.00247 0.00071 1.99655 A7 1.90122 -0.00060 0.00599 -0.00510 0.00086 1.90209 A8 1.90368 -0.00075 0.00526 -0.00886 -0.00360 1.90008 A9 1.99972 0.00195 -0.00654 0.01474 0.00820 2.00792 A10 1.85245 0.00027 -0.00959 0.00170 -0.00790 1.84455 A11 1.90446 -0.00057 0.00325 -0.00180 0.00144 1.90591 A12 1.89665 -0.00040 0.00120 -0.00156 -0.00034 1.89631 A13 1.91646 -0.00004 -0.00391 0.00099 -0.00295 1.91351 A14 1.89133 0.00032 -0.00041 0.00230 0.00188 1.89321 A15 1.95617 -0.00040 0.00334 -0.00559 -0.00226 1.95392 A16 1.87095 0.00022 -0.00705 0.00883 0.00177 1.87272 A17 1.91184 0.00013 0.00729 -0.00220 0.00509 1.91694 A18 1.91503 -0.00021 0.00023 -0.00365 -0.00342 1.91161 A19 2.00859 0.00090 -0.00748 0.00625 -0.00125 2.00733 A20 2.18682 -0.00108 0.00727 -0.00633 0.00091 2.18773 A21 2.08774 0.00018 0.00023 0.00017 0.00038 2.08812 A22 2.12699 -0.00048 0.00433 -0.00438 -0.00006 2.12694 A23 2.13091 -0.00031 0.00320 -0.00267 0.00052 2.13144 A24 2.02527 0.00078 -0.00753 0.00707 -0.00046 2.02481 D1 3.14067 -0.00011 0.00868 -0.02613 -0.01742 3.12325 D2 -0.02510 0.00022 -0.00442 0.02102 0.01658 -0.00853 D3 -0.00382 0.00021 0.00184 -0.00084 0.00103 -0.00280 D4 3.11359 0.00054 -0.01126 0.04631 0.03502 -3.13458 D5 2.36981 -0.00044 -0.09627 -0.10154 -0.19784 2.17197 D6 -1.89863 -0.00086 -0.10158 -0.10712 -0.20870 -2.10734 D7 0.23144 -0.00060 -0.10054 -0.10561 -0.20618 0.02526 D8 -0.79495 -0.00014 -0.10882 -0.05644 -0.16525 -0.96021 D9 1.21979 -0.00056 -0.11413 -0.06202 -0.17612 1.04367 D10 -2.93333 -0.00030 -0.11309 -0.06051 -0.17360 -3.10693 D11 -1.05690 -0.00020 -0.01500 0.00556 -0.00946 -1.06636 D12 0.98143 0.00023 -0.02592 0.01801 -0.00791 0.97352 D13 3.09721 -0.00006 -0.02381 0.01145 -0.01235 3.08486 D14 3.08967 -0.00034 -0.02074 0.00324 -0.01752 3.07215 D15 -1.15519 0.00008 -0.03166 0.01569 -0.01597 -1.17116 D16 0.96059 -0.00021 -0.02954 0.00914 -0.02040 0.94019 D17 1.07700 -0.00014 -0.01176 0.00304 -0.00873 1.06827 D18 3.11532 0.00029 -0.02267 0.01549 -0.00718 3.10814 D19 -1.05208 0.00000 -0.02056 0.00893 -0.01162 -1.06370 D20 -0.85447 -0.00052 -0.11249 -0.09220 -0.20469 -1.05917 D21 2.29700 -0.00066 -0.11511 -0.10321 -0.21830 2.07869 D22 -2.98619 -0.00029 -0.11480 -0.08815 -0.20298 3.09402 D23 0.16528 -0.00043 -0.11742 -0.09916 -0.21659 -0.05131 D24 1.24761 -0.00051 -0.11068 -0.09544 -0.20612 1.04149 D25 -1.88411 -0.00066 -0.11330 -0.10644 -0.21973 -2.10384 D26 -0.02298 0.00036 0.00066 0.01898 0.01965 -0.00333 D27 3.12197 0.00025 0.00289 0.01161 0.01451 3.13648 D28 3.12890 0.00021 -0.00200 0.00748 0.00547 3.13437 D29 -0.00934 0.00010 0.00023 0.00011 0.00033 -0.00901 Item Value Threshold Converged? Maximum Force 0.002267 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.566295 0.001800 NO RMS Displacement 0.156945 0.001200 NO Predicted change in Energy=-9.167952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.523655 2.147947 -0.283521 2 1 0 2.721401 1.689394 -1.248034 3 1 0 1.520660 2.009126 0.107979 4 6 0 3.439921 2.851929 0.376883 5 1 0 3.174929 3.302439 1.333998 6 6 0 4.859273 3.120592 -0.067866 7 1 0 5.030544 4.208222 -0.081441 8 1 0 5.551795 2.719462 0.689222 9 6 0 5.236651 2.528939 -1.446353 10 1 0 5.136326 1.435746 -1.418702 11 1 0 4.521657 2.904535 -2.194806 12 6 0 6.638800 2.903875 -1.856033 13 1 0 6.819274 3.975509 -1.956176 14 6 0 7.628080 2.045529 -2.088846 15 1 0 7.490251 0.971072 -1.993414 16 1 0 8.619163 2.373860 -2.386477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086122 0.000000 3 H 1.085606 1.839233 0.000000 4 C 1.330890 2.123232 2.113336 0.000000 5 H 2.091262 3.078066 2.431539 1.090527 0.000000 6 C 2.539224 2.830481 3.523153 1.511469 2.198933 7 H 3.251163 3.610759 4.146226 2.140017 2.503441 8 H 3.231485 3.581220 4.134304 2.138952 2.530828 9 C 2.976186 2.659069 4.061372 2.580068 3.546738 10 H 2.936311 2.434200 3.966429 2.847365 3.861215 11 H 2.866609 2.369360 3.887230 2.790431 3.797955 12 C 4.469748 4.146161 5.554572 3.901466 4.725839 13 H 4.958841 4.745562 6.016869 4.257419 4.955756 14 C 5.415242 4.990922 6.490604 4.926538 5.755540 15 H 5.382922 4.879909 6.413223 5.055799 5.926968 16 H 6.452029 6.045506 7.532866 5.889758 6.659119 6 7 8 9 10 6 C 0.000000 7 H 1.101116 0.000000 8 H 1.101669 1.755571 0.000000 9 C 1.546834 2.173811 2.167094 0.000000 10 H 2.177205 3.079948 2.502776 1.098135 0.000000 11 H 2.164380 2.534735 3.068071 1.101122 1.771298 12 C 2.532039 2.727083 2.773790 1.508124 2.145715 13 H 2.852754 2.601603 3.190969 2.203902 3.093799 14 C 3.592550 3.931171 3.533102 2.522978 2.651371 15 H 3.905153 4.492765 3.743129 2.793732 2.467221 16 H 4.479993 4.642871 4.357535 3.514153 3.734541 11 12 13 14 15 11 H 0.000000 12 C 2.144077 0.000000 13 H 2.546169 1.091329 0.000000 14 C 3.224746 1.330276 2.096805 0.000000 15 H 3.548435 2.116500 3.078675 1.087457 0.000000 16 H 4.136171 2.117575 2.447455 1.085647 1.843028 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.531597 -0.758153 0.015101 2 1 0 1.919352 -1.622686 0.254681 3 1 0 3.600037 -0.939757 -0.048108 4 6 0 2.016927 0.454572 -0.173800 5 1 0 2.686203 1.286659 -0.395045 6 6 0 0.554808 0.831151 -0.103545 7 1 0 0.429327 1.645118 0.627324 8 1 0 0.248446 1.252596 -1.074215 9 6 0 -0.403454 -0.328384 0.256885 10 1 0 -0.335860 -1.114072 -0.507330 11 1 0 -0.073925 -0.769779 1.210328 12 6 0 -1.831458 0.139452 0.384832 13 1 0 -2.003401 0.890736 1.157494 14 6 0 -2.850159 -0.286082 -0.357330 15 1 0 -2.718727 -1.028285 -1.141181 16 1 0 -3.861013 0.084131 -0.216808 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4245159 1.5275377 1.4297596 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.9899317692 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= 402 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= 402 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=4907794. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.335086284 A.U. after 13 cycles Convg = 0.5952D-08 -V/T = 2.0093 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 -0.001592872 -0.000573735 -0.001810604 2 1 0.000522648 0.000049894 0.000942510 3 1 0.000446932 0.000187043 0.000551260 4 6 -0.001237275 0.001578473 0.001197791 5 1 0.000055736 -0.000964806 -0.000199014 6 6 0.003267203 -0.000183595 0.001551228 7 1 -0.000732284 -0.000166160 -0.000479300 8 1 -0.000566394 0.000177648 -0.000886801 9 6 -0.002296615 -0.002813934 -0.001594436 10 1 0.000234377 0.000956947 0.000368988 11 1 0.000955529 0.000209504 0.000622085 12 6 0.000094720 0.003373969 -0.000365438 13 1 0.000338892 -0.000813221 -0.000236714 14 6 0.001546889 -0.002034829 0.000113119 15 1 -0.000748232 0.000484591 -0.000134060 16 1 -0.000289253 0.000532210 0.000359386 ------------------------------------------------------------------- Cartesian Forces: Max 0.003373969 RMS 0.001187819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001846892 RMS 0.000590724 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= -7.60D-04 DEPred=-9.17D-04 R= 8.29D-01 SS= 1.41D+00 RLast= 6.97D-01 DXNew= 2.4000D+00 2.0923D+00 Trust test= 8.29D-01 RLast= 6.97D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00183 0.00235 0.00265 0.01264 0.01405 Eigenvalues --- 0.02676 0.02682 0.02684 0.02831 0.03706 Eigenvalues --- 0.04013 0.05313 0.05391 0.09103 0.09713 Eigenvalues --- 0.12626 0.13080 0.15712 0.15998 0.16000 Eigenvalues --- 0.16004 0.16035 0.16212 0.21471 0.21952 Eigenvalues --- 0.22166 0.25088 0.28012 0.28610 0.31999 Eigenvalues --- 0.36602 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37444 0.37742 Eigenvalues --- 0.53938 0.54865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.77621185D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.16453 -0.16453 Iteration 1 RMS(Cart)= 0.04846876 RMS(Int)= 0.00094721 Iteration 2 RMS(Cart)= 0.00132489 RMS(Int)= 0.00003137 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00003137 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05247 -0.00076 -0.00032 -0.00179 -0.00211 2.05036 R2 2.05150 -0.00024 -0.00029 -0.00050 -0.00079 2.05070 R3 2.51502 0.00077 0.00037 0.00090 0.00126 2.51628 R4 2.06080 -0.00059 -0.00026 -0.00147 -0.00174 2.05906 R5 2.85626 0.00185 -0.00028 0.00556 0.00528 2.86154 R6 2.08081 -0.00027 0.00011 -0.00042 -0.00031 2.08050 R7 2.08185 -0.00103 -0.00046 -0.00288 -0.00335 2.07851 R8 2.92309 0.00076 -0.00009 0.00264 0.00255 2.92564 R9 2.07517 -0.00096 -0.00019 -0.00239 -0.00258 2.07259 R10 2.08082 -0.00097 -0.00019 -0.00272 -0.00291 2.07791 R11 2.84994 0.00133 -0.00160 0.00542 0.00382 2.85376 R12 2.06231 -0.00072 -0.00015 -0.00196 -0.00211 2.06020 R13 2.51386 0.00098 0.00011 0.00170 0.00181 2.51567 R14 2.05500 -0.00039 -0.00024 -0.00096 -0.00120 2.05379 R15 2.05158 -0.00020 -0.00021 -0.00047 -0.00068 2.05090 A1 2.02025 0.00081 -0.00018 0.00572 0.00545 2.02570 A2 2.13961 -0.00027 -0.00007 -0.00177 -0.00193 2.13768 A3 2.12323 -0.00053 0.00024 -0.00361 -0.00346 2.11978 A4 2.07914 -0.00041 -0.00015 -0.00124 -0.00149 2.07765 A5 2.20746 0.00013 0.00006 0.00005 0.00001 2.20747 A6 1.99655 0.00028 0.00012 0.00142 0.00143 1.99798 A7 1.90209 -0.00052 0.00014 -0.00563 -0.00549 1.89660 A8 1.90008 -0.00006 -0.00059 0.00231 0.00171 1.90179 A9 2.00792 0.00082 0.00135 0.00172 0.00306 2.01099 A10 1.84455 0.00042 -0.00130 0.00499 0.00369 1.84824 A11 1.90591 -0.00028 0.00024 -0.00260 -0.00237 1.90354 A12 1.89631 -0.00041 -0.00006 -0.00040 -0.00046 1.89585 A13 1.91351 0.00001 -0.00049 -0.00210 -0.00260 1.91091 A14 1.89321 0.00047 0.00031 0.00313 0.00343 1.89664 A15 1.95392 -0.00115 -0.00037 -0.00843 -0.00882 1.94510 A16 1.87272 0.00015 0.00029 0.00668 0.00697 1.87969 A17 1.91694 0.00044 0.00084 0.00146 0.00227 1.91921 A18 1.91161 0.00013 -0.00056 -0.00007 -0.00063 1.91099 A19 2.00733 0.00128 -0.00021 0.00741 0.00715 2.01448 A20 2.18773 -0.00147 0.00015 -0.00743 -0.00733 2.18040 A21 2.08812 0.00018 0.00006 -0.00003 -0.00003 2.08809 A22 2.12694 -0.00061 -0.00001 -0.00413 -0.00414 2.12280 A23 2.13144 -0.00031 0.00009 -0.00213 -0.00204 2.12940 A24 2.02481 0.00093 -0.00008 0.00625 0.00617 2.03098 D1 3.12325 0.00064 -0.00287 0.03380 0.03093 -3.12900 D2 -0.00853 0.00031 0.00273 0.00363 0.00636 -0.00217 D3 -0.00280 -0.00003 0.00017 0.00644 0.00660 0.00381 D4 -3.13458 -0.00037 0.00576 -0.02373 -0.01796 3.13064 D5 2.17197 -0.00004 -0.03255 0.00103 -0.03151 2.14046 D6 -2.10734 0.00015 -0.03434 0.00516 -0.02917 -2.13651 D7 0.02526 0.00014 -0.03392 0.00761 -0.02630 -0.00105 D8 -0.96021 -0.00036 -0.02719 -0.02790 -0.05510 -1.01531 D9 1.04367 -0.00017 -0.02898 -0.02377 -0.05275 0.99091 D10 -3.10693 -0.00018 -0.02856 -0.02132 -0.04989 3.12637 D11 -1.06636 -0.00032 -0.00156 0.01977 0.01822 -1.04814 D12 0.97352 0.00013 -0.00130 0.02838 0.02708 1.00060 D13 3.08486 -0.00011 -0.00203 0.02507 0.02303 3.10790 D14 3.07215 -0.00001 -0.00288 0.02798 0.02510 3.09725 D15 -1.17116 0.00044 -0.00263 0.03659 0.03396 -1.13719 D16 0.94019 0.00020 -0.00336 0.03328 0.02991 0.97010 D17 1.06827 -0.00014 -0.00144 0.02367 0.02224 1.09051 D18 3.10814 0.00032 -0.00118 0.03228 0.03110 3.13925 D19 -1.06370 0.00007 -0.00191 0.02897 0.02705 -1.03665 D20 -1.05917 -0.00013 -0.03368 -0.03618 -0.06985 -1.12902 D21 2.07869 -0.00033 -0.03592 -0.05252 -0.08846 1.99024 D22 3.09402 0.00033 -0.03340 -0.02881 -0.06219 3.03182 D23 -0.05131 0.00012 -0.03564 -0.04515 -0.08080 -0.13211 D24 1.04149 -0.00019 -0.03391 -0.03775 -0.07164 0.96985 D25 -2.10384 -0.00040 -0.03615 -0.05408 -0.09025 -2.19408 D26 -0.00333 0.00037 0.00323 0.01872 0.02194 0.01861 D27 3.13648 0.00036 0.00239 0.01831 0.02068 -3.12602 D28 3.13437 0.00016 0.00090 0.00170 0.00262 3.13699 D29 -0.00901 0.00016 0.00005 0.00129 0.00136 -0.00764 Item Value Threshold Converged? Maximum Force 0.001847 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.178942 0.001800 NO RMS Displacement 0.048556 0.001200 NO Predicted change in Energy=-1.244095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.518433 2.157015 -0.278678 2 1 0 2.694314 1.728496 -1.259836 3 1 0 1.531435 1.995163 0.142352 4 6 0 3.453730 2.834974 0.383618 5 1 0 3.220049 3.231332 1.371312 6 6 0 4.865305 3.115688 -0.087176 7 1 0 5.023843 4.205131 -0.095634 8 1 0 5.574859 2.713722 0.650884 9 6 0 5.222571 2.541848 -1.479991 10 1 0 5.110555 1.450905 -1.465944 11 1 0 4.512134 2.941353 -2.218067 12 6 0 6.630048 2.910446 -1.884563 13 1 0 6.811021 3.975434 -2.031570 14 6 0 7.629410 2.045059 -2.041305 15 1 0 7.486244 0.977186 -1.898722 16 1 0 8.628429 2.364424 -2.320266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085004 0.000000 3 H 1.085186 1.841068 0.000000 4 C 1.331558 2.121780 2.111566 0.000000 5 H 2.090189 3.075363 2.426906 1.089608 0.000000 6 C 2.542348 2.830660 3.524620 1.514262 2.201687 7 H 3.241197 3.593855 4.139747 2.138286 2.520692 8 H 3.242799 3.594310 4.138141 2.141336 2.516360 9 C 2.983892 2.664975 4.068827 2.586071 3.551818 10 H 2.937224 2.440852 3.961431 2.842815 3.846291 11 H 2.889854 2.386147 3.918089 2.810747 3.825861 12 C 4.477935 4.156597 5.562552 3.903760 4.725652 13 H 4.980521 4.753060 6.043297 4.290126 5.002836 14 C 5.407538 5.006603 6.477356 4.892905 5.700496 15 H 5.356835 4.892364 6.376677 4.992156 5.828783 16 H 6.445397 6.061570 7.521181 5.857466 6.605289 6 7 8 9 10 6 C 0.000000 7 H 1.100951 0.000000 8 H 1.099898 1.756477 0.000000 9 C 1.548182 2.173119 2.166628 0.000000 10 H 2.175466 3.077504 2.508235 1.096769 0.000000 11 H 2.166984 2.522638 3.067911 1.099582 1.773481 12 C 2.527261 2.730636 2.753292 1.510144 2.148107 13 H 2.881951 2.644733 3.211786 2.209656 3.095927 14 C 3.550372 3.903912 3.451980 2.520862 2.651167 15 H 3.837214 4.442317 3.628972 2.783472 2.460813 16 H 4.439842 4.618467 4.274813 3.512465 3.733607 11 12 13 14 15 11 H 0.000000 12 C 2.144234 0.000000 13 H 2.527644 1.090211 0.000000 14 C 3.248383 1.331235 2.096713 0.000000 15 H 3.578444 2.114419 3.076210 1.086820 0.000000 16 H 4.157785 2.116956 2.445746 1.085289 1.845729 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.542614 -0.737172 -0.001586 2 1 0 1.947756 -1.608473 0.251816 3 1 0 3.609659 -0.903117 -0.108853 4 6 0 2.005159 0.467606 -0.182408 5 1 0 2.654033 1.301907 -0.447268 6 6 0 0.537293 0.823845 -0.075386 7 1 0 0.421271 1.616861 0.679436 8 1 0 0.205802 1.263431 -1.027570 9 6 0 -0.403142 -0.353641 0.279543 10 1 0 -0.326669 -1.128585 -0.492801 11 1 0 -0.070931 -0.795215 1.230189 12 6 0 -1.836213 0.104353 0.410252 13 1 0 -2.033061 0.798217 1.227788 14 6 0 -2.828861 -0.257346 -0.399694 15 1 0 -2.668078 -0.943480 -1.227067 16 1 0 -3.840882 0.112579 -0.269996 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3337169 1.5298635 1.4401758 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 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 214.0338768928 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= 402 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= 402 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=4907794. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.335196967 A.U. after 11 cycles Convg = 0.6911D-08 -V/T = 2.0093 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 -0.000132639 -0.000577404 -0.000132615 2 1 0.000078712 0.000339227 -0.000092148 3 1 -0.000043857 0.000275393 0.000061097 4 6 0.000002225 -0.000791724 0.000483743 5 1 -0.000136580 0.000365219 -0.000184162 6 6 0.000784223 0.000902903 0.000781409 7 1 -0.000082416 -0.000053592 -0.000211092 8 1 -0.000207921 -0.000152774 -0.000292129 9 6 -0.001175617 -0.000798692 -0.001086838 10 1 0.000278337 0.000265993 0.000103334 11 1 0.000072338 -0.000132101 0.000368657 12 6 0.000455107 0.000952922 0.000271934 13 1 -0.000007933 -0.000227635 -0.000016150 14 6 0.000335098 -0.000528836 0.000002730 15 1 -0.000180694 0.000026200 -0.000066964 16 1 -0.000038383 0.000134900 0.000009194 ------------------------------------------------------------------- Cartesian Forces: Max 0.001175617 RMS 0.000435007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000603298 RMS 0.000204744 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= -1.11D-04 DEPred=-1.24D-04 R= 8.90D-01 SS= 1.41D+00 RLast= 2.38D-01 DXNew= 3.5188D+00 7.1303D-01 Trust test= 8.90D-01 RLast= 2.38D-01 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.00235 0.00265 0.01253 0.01559 Eigenvalues --- 0.02621 0.02682 0.02690 0.03169 0.03730 Eigenvalues --- 0.04062 0.05156 0.05333 0.09002 0.09728 Eigenvalues --- 0.12676 0.13098 0.14678 0.15995 0.16000 Eigenvalues --- 0.16013 0.16037 0.16215 0.20127 0.21953 Eigenvalues --- 0.22065 0.25135 0.27560 0.28617 0.31943 Eigenvalues --- 0.36088 0.37206 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37237 0.37438 0.37732 Eigenvalues --- 0.53833 0.54711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.92601119D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90830 0.11018 -0.01848 Iteration 1 RMS(Cart)= 0.00580486 RMS(Int)= 0.00002470 Iteration 2 RMS(Cart)= 0.00003493 RMS(Int)= 0.00000570 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000570 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05036 -0.00004 0.00016 -0.00058 -0.00042 2.04994 R2 2.05070 0.00002 0.00004 -0.00012 -0.00008 2.05062 R3 2.51628 0.00013 -0.00007 0.00061 0.00054 2.51682 R4 2.05906 -0.00001 0.00013 -0.00044 -0.00031 2.05875 R5 2.86154 0.00033 -0.00052 0.00269 0.00217 2.86371 R6 2.08050 -0.00006 0.00004 -0.00050 -0.00046 2.08004 R7 2.07851 -0.00028 0.00025 -0.00142 -0.00117 2.07734 R8 2.92564 0.00042 -0.00024 0.00194 0.00169 2.92733 R9 2.07259 -0.00029 0.00022 -0.00142 -0.00121 2.07139 R10 2.07791 -0.00034 0.00025 -0.00160 -0.00135 2.07655 R11 2.85376 0.00056 -0.00053 0.00337 0.00284 2.85660 R12 2.06020 -0.00022 0.00018 -0.00110 -0.00092 2.05928 R13 2.51567 0.00034 -0.00015 0.00114 0.00099 2.51666 R14 2.05379 -0.00001 0.00008 -0.00031 -0.00023 2.05356 R15 2.05090 0.00000 0.00004 -0.00017 -0.00013 2.05077 A1 2.02570 0.00025 -0.00052 0.00280 0.00227 2.02797 A2 2.13768 -0.00014 0.00017 -0.00123 -0.00107 2.13661 A3 2.11978 -0.00011 0.00034 -0.00151 -0.00117 2.11861 A4 2.07765 0.00006 0.00012 -0.00013 -0.00003 2.07762 A5 2.20747 -0.00012 0.00001 -0.00059 -0.00061 2.20686 A6 1.99798 0.00006 -0.00012 0.00086 0.00072 1.99871 A7 1.89660 0.00013 0.00052 -0.00070 -0.00019 1.89641 A8 1.90179 0.00011 -0.00022 0.00123 0.00100 1.90280 A9 2.01099 -0.00026 -0.00013 -0.00129 -0.00142 2.00957 A10 1.84824 0.00012 -0.00048 0.00347 0.00298 1.85122 A11 1.90354 -0.00003 0.00024 -0.00148 -0.00124 1.90230 A12 1.89585 -0.00004 0.00004 -0.00078 -0.00074 1.89510 A13 1.91091 0.00021 0.00018 -0.00032 -0.00015 1.91076 A14 1.89664 0.00001 -0.00028 0.00076 0.00049 1.89713 A15 1.94510 -0.00060 0.00077 -0.00468 -0.00391 1.94119 A16 1.87969 0.00000 -0.00061 0.00300 0.00239 1.88208 A17 1.91921 0.00002 -0.00011 -0.00142 -0.00154 1.91767 A18 1.91099 0.00038 -0.00001 0.00296 0.00295 1.91394 A19 2.01448 0.00025 -0.00068 0.00291 0.00223 2.01671 A20 2.18040 -0.00041 0.00069 -0.00353 -0.00284 2.17756 A21 2.08809 0.00016 0.00001 0.00060 0.00062 2.08871 A22 2.12280 -0.00013 0.00038 -0.00172 -0.00134 2.12146 A23 2.12940 -0.00007 0.00020 -0.00095 -0.00075 2.12865 A24 2.03098 0.00020 -0.00057 0.00266 0.00209 2.03307 D1 -3.12900 -0.00041 -0.00316 -0.01101 -0.01416 3.14002 D2 -0.00217 -0.00011 -0.00028 0.00205 0.00177 -0.00039 D3 0.00381 0.00005 -0.00059 -0.00246 -0.00305 0.00076 D4 3.13064 0.00035 0.00229 0.01059 0.01289 -3.13966 D5 2.14046 -0.00028 -0.00077 -0.00685 -0.00762 2.13284 D6 -2.13651 -0.00001 -0.00118 -0.00247 -0.00365 -2.14016 D7 -0.00105 -0.00015 -0.00140 -0.00345 -0.00485 -0.00590 D8 -1.01531 0.00002 0.00200 0.00569 0.00769 -1.00762 D9 0.99091 0.00029 0.00158 0.01007 0.01165 1.00257 D10 3.12637 0.00014 0.00137 0.00909 0.01045 3.13683 D11 -1.04814 -0.00012 -0.00185 -0.00631 -0.00816 -1.05629 D12 1.00060 0.00000 -0.00263 -0.00246 -0.00509 0.99551 D13 3.10790 0.00011 -0.00234 -0.00121 -0.00355 3.10435 D14 3.09725 -0.00008 -0.00263 -0.00332 -0.00595 3.09131 D15 -1.13719 0.00004 -0.00341 0.00053 -0.00288 -1.14007 D16 0.97010 0.00015 -0.00312 0.00178 -0.00134 0.96876 D17 1.09051 -0.00018 -0.00220 -0.00622 -0.00842 1.08209 D18 3.13925 -0.00006 -0.00298 -0.00236 -0.00535 3.13390 D19 -1.03665 0.00004 -0.00270 -0.00111 -0.00381 -1.04045 D20 -1.12902 0.00002 0.00262 0.00197 0.00460 -1.12442 D21 1.99024 0.00005 0.00408 0.00091 0.00499 1.99523 D22 3.03182 0.00014 0.00195 0.00648 0.00843 3.04025 D23 -0.13211 0.00017 0.00341 0.00541 0.00882 -0.12329 D24 0.96985 -0.00010 0.00276 0.00189 0.00465 0.97450 D25 -2.19408 -0.00007 0.00421 0.00083 0.00504 -2.18904 D26 0.01861 0.00007 -0.00165 0.00512 0.00347 0.02208 D27 -3.12602 0.00000 -0.00163 0.00294 0.00131 -3.12471 D28 3.13699 0.00010 -0.00014 0.00403 0.00389 3.14088 D29 -0.00764 0.00003 -0.00012 0.00186 0.00173 -0.00591 Item Value Threshold Converged? Maximum Force 0.000603 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.019734 0.001800 NO RMS Displacement 0.005810 0.001200 NO Predicted change in Energy=-1.810557D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.518083 2.157055 -0.278417 2 1 0 2.694610 1.731302 -1.260416 3 1 0 1.527817 2.005208 0.138535 4 6 0 3.454524 2.831801 0.386113 5 1 0 3.216950 3.237375 1.368941 6 6 0 4.866972 3.112900 -0.085528 7 1 0 5.023907 4.202297 -0.097590 8 1 0 5.577275 2.711332 0.651104 9 6 0 5.222404 2.536864 -1.478903 10 1 0 5.118260 1.445843 -1.460784 11 1 0 4.508532 2.930911 -2.215531 12 6 0 6.629767 2.912114 -1.883363 13 1 0 6.809220 3.977291 -2.027215 14 6 0 7.629992 2.047503 -2.043278 15 1 0 7.485382 0.979143 -1.906857 16 1 0 8.628687 2.369235 -2.320400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084781 0.000000 3 H 1.085142 1.842144 0.000000 4 C 1.331842 2.121231 2.111101 0.000000 5 H 2.090286 3.074835 2.425965 1.089442 0.000000 6 C 2.543251 2.829899 3.525215 1.515411 2.203076 7 H 3.239579 3.589374 4.135892 2.138971 2.519302 8 H 3.244979 3.595014 4.142396 2.142617 2.522527 9 C 2.983081 2.662031 4.068014 2.586633 3.552855 10 H 2.943592 2.448614 3.970137 2.846037 3.851222 11 H 2.883253 2.375209 3.909375 2.808791 3.822374 12 C 4.477936 4.155459 5.562413 3.903734 4.725526 13 H 4.978496 4.749996 6.039272 4.288390 4.998576 14 C 5.409099 5.007080 6.480636 4.894037 5.703856 15 H 5.358485 4.892354 6.381930 4.993784 5.835236 16 H 6.446254 6.061666 7.523379 5.857571 6.606950 6 7 8 9 10 6 C 0.000000 7 H 1.100709 0.000000 8 H 1.099279 1.757764 0.000000 9 C 1.549079 2.172808 2.166404 0.000000 10 H 2.175674 3.076563 2.504442 1.096131 0.000000 11 H 2.167605 2.523432 3.067250 1.098865 1.773933 12 C 2.525861 2.726232 2.751650 1.511645 2.147831 13 H 2.879176 2.638451 3.208386 2.212118 3.096518 14 C 3.549949 3.901348 3.451668 2.520809 2.647658 15 H 3.837478 4.440837 3.631050 2.780416 2.453581 16 H 4.438264 4.614697 4.272936 3.512688 3.730240 11 12 13 14 15 11 H 0.000000 12 C 2.147167 0.000000 13 H 2.534471 1.089725 0.000000 14 C 3.248630 1.331756 2.097143 0.000000 15 H 3.572998 2.114002 3.075805 1.086699 0.000000 16 H 4.159586 2.116931 2.445866 1.085218 1.846759 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.543141 -0.736730 -0.001452 2 1 0 1.947433 -1.607042 0.252395 3 1 0 3.611691 -0.899251 -0.097992 4 6 0 2.005456 0.467990 -0.184065 5 1 0 2.655975 1.304726 -0.436217 6 6 0 0.536380 0.823863 -0.076177 7 1 0 0.419941 1.612441 0.682866 8 1 0 0.203831 1.264919 -1.026596 9 6 0 -0.402683 -0.356907 0.275373 10 1 0 -0.331243 -1.125076 -0.503289 11 1 0 -0.067125 -0.804287 1.221290 12 6 0 -1.835503 0.105251 0.411409 13 1 0 -2.029919 0.799124 1.228871 14 6 0 -2.830012 -0.256169 -0.397233 15 1 0 -2.670299 -0.945441 -1.222043 16 1 0 -3.840955 0.116093 -0.266413 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3454245 1.5296905 1.4396850 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 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 214.0088790871 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=4907794. SCF Done: E(RB3LYP) = -233.335212728 A.U. after 9 cycles Convg = 0.4800D-08 -V/T = 2.0093 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 0.000111687 0.000163423 0.000073151 2 1 0.000032527 -0.000075363 -0.000049981 3 1 -0.000015448 -0.000052889 0.000032799 4 6 -0.000034519 0.000020447 -0.000265225 5 1 0.000054070 -0.000024494 0.000126740 6 6 -0.000132651 0.000192797 0.000302982 7 1 -0.000056464 0.000011676 0.000010091 8 1 0.000022631 -0.000067863 -0.000029841 9 6 0.000031692 -0.000041201 -0.000303002 10 1 0.000056680 -0.000061393 -0.000024737 11 1 -0.000001841 0.000022216 0.000047882 12 6 0.000133077 -0.000215071 0.000054389 13 1 -0.000065637 0.000045561 0.000057756 14 6 -0.000197410 0.000122457 -0.000052557 15 1 0.000024837 -0.000035705 0.000038262 16 1 0.000036768 -0.000004598 -0.000018709 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303002 RMS 0.000106923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000241697 RMS 0.000059931 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= -1.58D-05 DEPred=-1.81D-05 R= 8.71D-01 SS= 1.41D+00 RLast= 3.76D-02 DXNew= 3.5188D+00 1.1283D-01 Trust test= 8.71D-01 RLast= 3.76D-02 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00236 0.00269 0.01257 0.01635 Eigenvalues --- 0.02661 0.02686 0.02692 0.03448 0.03741 Eigenvalues --- 0.04005 0.04911 0.05339 0.08967 0.09672 Eigenvalues --- 0.12378 0.13077 0.14945 0.15993 0.16000 Eigenvalues --- 0.16035 0.16054 0.16235 0.19836 0.21945 Eigenvalues --- 0.22043 0.25008 0.27626 0.28877 0.31999 Eigenvalues --- 0.36204 0.37173 0.37223 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37242 0.37442 0.37866 Eigenvalues --- 0.53975 0.55102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-5.86533706D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91710 0.09357 -0.03219 0.02152 Iteration 1 RMS(Cart)= 0.00402270 RMS(Int)= 0.00000584 Iteration 2 RMS(Cart)= 0.00000961 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04994 0.00008 0.00005 0.00017 0.00022 2.05016 R2 2.05062 0.00003 0.00004 0.00009 0.00013 2.05075 R3 2.51682 -0.00013 -0.00008 -0.00017 -0.00025 2.51657 R4 2.05875 0.00009 0.00004 0.00023 0.00027 2.05902 R5 2.86371 -0.00017 -0.00009 -0.00032 -0.00041 2.86330 R6 2.08004 0.00001 0.00002 0.00003 0.00005 2.08009 R7 2.07734 0.00002 0.00012 -0.00003 0.00009 2.07743 R8 2.92733 0.00024 -0.00010 0.00101 0.00091 2.92825 R9 2.07139 0.00006 0.00010 0.00005 0.00015 2.07154 R10 2.07655 -0.00002 0.00011 -0.00013 -0.00003 2.07653 R11 2.85660 -0.00011 0.00001 -0.00027 -0.00026 2.85634 R12 2.05928 0.00002 0.00007 0.00000 0.00007 2.05936 R13 2.51666 -0.00014 -0.00008 -0.00019 -0.00026 2.51639 R14 2.05356 0.00004 0.00004 0.00011 0.00014 2.05371 R15 2.05077 0.00004 0.00003 0.00010 0.00013 2.05090 A1 2.02797 0.00000 -0.00011 0.00010 -0.00001 2.02796 A2 2.13661 -0.00001 0.00008 -0.00009 -0.00002 2.13659 A3 2.11861 0.00001 0.00003 0.00000 0.00003 2.11863 A4 2.07762 0.00007 0.00001 0.00026 0.00027 2.07790 A5 2.20686 -0.00004 0.00004 -0.00004 0.00001 2.20686 A6 1.99871 -0.00003 -0.00006 -0.00022 -0.00028 1.99842 A7 1.89641 -0.00001 -0.00006 0.00013 0.00007 1.89647 A8 1.90280 0.00003 0.00001 -0.00016 -0.00015 1.90265 A9 2.00957 -0.00006 -0.00003 -0.00023 -0.00026 2.00931 A10 1.85122 0.00002 -0.00004 0.00069 0.00066 1.85188 A11 1.90230 0.00006 0.00005 0.00037 0.00042 1.90271 A12 1.89510 -0.00004 0.00006 -0.00072 -0.00065 1.89445 A13 1.91076 0.00007 0.00005 0.00043 0.00048 1.91124 A14 1.89713 -0.00004 -0.00004 -0.00025 -0.00030 1.89683 A15 1.94119 -0.00004 0.00028 -0.00054 -0.00027 1.94092 A16 1.88208 0.00001 -0.00016 0.00051 0.00035 1.88243 A17 1.91767 -0.00006 0.00004 -0.00088 -0.00084 1.91683 A18 1.91394 0.00006 -0.00018 0.00078 0.00060 1.91454 A19 2.01671 -0.00009 -0.00008 -0.00047 -0.00055 2.01616 A20 2.17756 0.00002 0.00014 -0.00005 0.00009 2.17765 A21 2.08871 0.00008 -0.00006 0.00053 0.00048 2.08918 A22 2.12146 0.00001 0.00007 0.00001 0.00008 2.12154 A23 2.12865 0.00001 0.00003 0.00006 0.00009 2.12874 A24 2.03307 -0.00003 -0.00010 -0.00007 -0.00017 2.03290 D1 3.14002 0.00008 0.00188 0.00019 0.00207 -3.14109 D2 -0.00039 0.00002 -0.00044 -0.00005 -0.00049 -0.00088 D3 0.00076 -0.00001 0.00030 0.00002 0.00032 0.00108 D4 -3.13966 -0.00007 -0.00201 -0.00023 -0.00224 3.14129 D5 2.13284 0.00002 0.00455 -0.00403 0.00052 2.13337 D6 -2.14016 0.00006 0.00448 -0.00322 0.00126 -2.13890 D7 -0.00590 0.00000 0.00456 -0.00445 0.00011 -0.00579 D8 -1.00762 -0.00003 0.00233 -0.00427 -0.00194 -1.00956 D9 1.00257 0.00001 0.00226 -0.00346 -0.00120 1.00136 D10 3.13683 -0.00006 0.00234 -0.00469 -0.00235 3.13447 D11 -1.05629 -0.00001 0.00107 0.00247 0.00354 -1.05275 D12 0.99551 0.00002 0.00088 0.00318 0.00406 0.99958 D13 3.10435 0.00004 0.00081 0.00364 0.00445 3.10879 D14 3.09131 0.00000 0.00114 0.00217 0.00331 3.09462 D15 -1.14007 0.00003 0.00094 0.00289 0.00383 -1.13624 D16 0.96876 0.00005 0.00087 0.00335 0.00422 0.97298 D17 1.08209 -0.00004 0.00112 0.00154 0.00266 1.08476 D18 3.13390 -0.00001 0.00093 0.00226 0.00319 3.13708 D19 -1.04045 0.00002 0.00085 0.00272 0.00357 -1.03688 D20 -1.12442 0.00003 0.00328 0.00168 0.00495 -1.11947 D21 1.99523 0.00003 0.00334 0.00207 0.00541 2.00064 D22 3.04025 0.00001 0.00300 0.00209 0.00509 3.04534 D23 -0.12329 0.00001 0.00307 0.00249 0.00555 -0.11774 D24 0.97450 -0.00001 0.00328 0.00152 0.00481 0.97930 D25 -2.18904 -0.00001 0.00335 0.00192 0.00527 -2.18377 D26 0.02208 -0.00004 -0.00048 -0.00120 -0.00167 0.02040 D27 -3.12471 0.00000 -0.00020 -0.00029 -0.00049 -3.12520 D28 3.14088 -0.00004 -0.00041 -0.00080 -0.00121 3.13967 D29 -0.00591 0.00000 -0.00014 0.00011 -0.00003 -0.00593 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.013192 0.001800 NO RMS Displacement 0.004020 0.001200 NO Predicted change in Energy=-1.161464D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.519454 2.154822 -0.278065 2 1 0 2.697059 1.728382 -1.259701 3 1 0 1.530062 1.999441 0.139834 4 6 0 3.454074 2.832718 0.385557 5 1 0 3.216373 3.237269 1.368937 6 6 0 4.865726 3.116459 -0.086186 7 1 0 5.020306 4.206207 -0.099337 8 1 0 5.576781 2.716467 0.650649 9 6 0 5.222478 2.539018 -1.479179 10 1 0 5.117430 1.448005 -1.460995 11 1 0 4.510086 2.933844 -2.216798 12 6 0 6.631058 2.911793 -1.881176 13 1 0 6.813176 3.977196 -2.020234 14 6 0 7.628661 2.045044 -2.044699 15 1 0 7.481225 0.976537 -1.911902 16 1 0 8.628432 2.364974 -2.320294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084898 0.000000 3 H 1.085209 1.842296 0.000000 4 C 1.331710 2.121203 2.111055 0.000000 5 H 2.090455 3.075087 2.426223 1.089587 0.000000 6 C 2.542943 2.829667 3.524979 1.515194 2.202804 7 H 3.239504 3.589365 4.136282 2.138850 2.519691 8 H 3.244257 3.594238 4.141376 2.142352 2.521645 9 C 2.982721 2.661399 4.067713 2.586649 3.552995 10 H 2.940816 2.444857 3.966856 2.844984 3.850195 11 H 2.885859 2.378285 3.912464 2.810274 3.824036 12 C 4.477528 4.154882 5.562107 3.903531 4.725382 13 H 4.979182 4.751631 6.040588 4.287333 4.997095 14 C 5.407129 5.003718 6.478208 4.894256 5.704611 15 H 5.355087 4.886603 6.377484 4.994163 5.836418 16 H 6.444725 6.058984 7.521483 5.857848 6.607700 6 7 8 9 10 6 C 0.000000 7 H 1.100735 0.000000 8 H 1.099327 1.758257 0.000000 9 C 1.549561 2.173558 2.166376 0.000000 10 H 2.176510 3.077535 2.505802 1.096209 0.000000 11 H 2.167795 2.522474 3.067139 1.098850 1.774210 12 C 2.525920 2.728548 2.749507 1.511509 2.147160 13 H 2.876451 2.637550 3.201832 2.211655 3.095983 14 C 3.552113 3.906222 3.453393 2.520622 2.646402 15 H 3.841008 4.446603 3.636060 2.780384 2.452168 16 H 4.440036 4.619670 4.273479 3.512589 3.729123 11 12 13 14 15 11 H 0.000000 12 C 2.147475 0.000000 13 H 2.536029 1.089765 0.000000 14 C 3.247320 1.331618 2.097338 0.000000 15 H 3.570949 2.113988 3.076034 1.086775 0.000000 16 H 4.158737 2.116917 2.446314 1.085288 1.846788 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.541756 -0.738436 -0.000299 2 1 0 1.944953 -1.607205 0.256746 3 1 0 3.609779 -0.903273 -0.099470 4 6 0 2.005770 0.466519 -0.185379 5 1 0 2.656865 1.301436 -0.442648 6 6 0 0.537550 0.824841 -0.076994 7 1 0 0.423023 1.615881 0.679813 8 1 0 0.204577 1.262847 -1.028729 9 6 0 -0.402930 -0.354204 0.278661 10 1 0 -0.330891 -1.126414 -0.496049 11 1 0 -0.069235 -0.796708 1.227508 12 6 0 -1.835707 0.109342 0.408789 13 1 0 -2.030220 0.811371 1.219288 14 6 0 -2.829595 -0.260365 -0.396635 15 1 0 -2.669130 -0.957062 -1.215137 16 1 0 -3.840783 0.112941 -0.270178 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3302769 1.5302362 1.4397263 Standard basis: 3-21G* (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 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 214.0105252723 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=4907794. SCF Done: E(RB3LYP) = -233.335214475 A.U. after 9 cycles Convg = 0.4094D-08 -V/T = 2.0093 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 -0.000013961 0.000001023 -0.000000270 2 1 0.000000794 -0.000002141 0.000004937 3 1 0.000008839 -0.000006054 -0.000010330 4 6 0.000031468 -0.000007909 -0.000007423 5 1 0.000010788 -0.000003946 0.000008151 6 6 -0.000036503 0.000015143 0.000100425 7 1 0.000010295 -0.000037735 -0.000017810 8 1 -0.000006233 0.000001297 -0.000010401 9 6 0.000032730 -0.000004521 -0.000077276 10 1 -0.000029438 0.000002694 0.000029995 11 1 0.000018663 0.000004304 0.000006909 12 6 -0.000013135 0.000013196 -0.000016326 13 1 -0.000005703 0.000010462 0.000006369 14 6 -0.000005569 0.000010821 0.000002890 15 1 0.000005027 0.000012823 -0.000014480 16 1 -0.000008060 -0.000009455 -0.000005360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100425 RMS 0.000023355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039927 RMS 0.000013773 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= -1.75D-06 DEPred=-1.16D-06 R= 1.50D+00 SS= 1.41D+00 RLast= 1.78D-02 DXNew= 3.5188D+00 5.3270D-02 Trust test= 1.50D+00 RLast= 1.78D-02 DXMaxT set to 2.09D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00198 0.00232 0.00273 0.01259 0.01649 Eigenvalues --- 0.02661 0.02688 0.02698 0.03468 0.03741 Eigenvalues --- 0.04061 0.04882 0.05338 0.08975 0.09603 Eigenvalues --- 0.12971 0.13497 0.14963 0.15875 0.15999 Eigenvalues --- 0.16025 0.16102 0.16198 0.19800 0.21995 Eigenvalues --- 0.22095 0.24754 0.27458 0.27850 0.31912 Eigenvalues --- 0.36251 0.37111 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37256 0.37431 0.37913 Eigenvalues --- 0.53935 0.55147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.04504875D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95102 0.04365 0.00422 -0.00120 0.00231 Iteration 1 RMS(Cart)= 0.00044186 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05016 0.00000 0.00000 0.00000 0.00000 2.05016 R2 2.05075 -0.00001 0.00000 -0.00002 -0.00003 2.05072 R3 2.51657 0.00001 0.00000 0.00001 0.00001 2.51658 R4 2.05902 0.00000 -0.00001 0.00002 0.00002 2.05904 R5 2.86330 -0.00003 0.00001 -0.00013 -0.00012 2.86318 R6 2.08009 -0.00003 0.00000 -0.00008 -0.00008 2.08001 R7 2.07743 -0.00001 0.00001 -0.00005 -0.00003 2.07739 R8 2.92825 0.00004 -0.00006 0.00022 0.00016 2.92841 R9 2.07154 0.00000 0.00000 0.00001 0.00001 2.07155 R10 2.07653 -0.00002 0.00001 -0.00006 -0.00004 2.07648 R11 2.85634 -0.00001 0.00002 -0.00007 -0.00005 2.85628 R12 2.05936 0.00001 0.00001 0.00001 0.00002 2.05937 R13 2.51639 0.00000 0.00000 -0.00002 -0.00002 2.51637 R14 2.05371 -0.00001 0.00000 -0.00002 -0.00002 2.05368 R15 2.05090 -0.00001 0.00000 -0.00002 -0.00002 2.05088 A1 2.02796 -0.00001 -0.00002 -0.00003 -0.00004 2.02792 A2 2.13659 -0.00001 0.00001 -0.00005 -0.00004 2.13655 A3 2.11863 0.00001 0.00001 0.00008 0.00008 2.11872 A4 2.07790 0.00002 -0.00001 0.00010 0.00009 2.07799 A5 2.20686 -0.00002 0.00000 -0.00007 -0.00006 2.20680 A6 1.99842 0.00000 0.00001 -0.00003 -0.00003 1.99840 A7 1.89647 0.00002 0.00000 0.00013 0.00013 1.89660 A8 1.90265 0.00001 0.00001 0.00008 0.00009 1.90273 A9 2.00931 -0.00002 0.00000 -0.00010 -0.00010 2.00921 A10 1.85188 0.00000 -0.00003 0.00009 0.00006 1.85194 A11 1.90271 -0.00002 -0.00001 -0.00021 -0.00022 1.90249 A12 1.89445 0.00001 0.00004 0.00002 0.00006 1.89451 A13 1.91124 -0.00004 -0.00001 -0.00025 -0.00027 1.91098 A14 1.89683 0.00001 0.00000 -0.00001 0.00000 1.89682 A15 1.94092 0.00001 0.00005 0.00000 0.00004 1.94096 A16 1.88243 0.00001 -0.00004 0.00010 0.00006 1.88249 A17 1.91683 0.00003 0.00004 0.00026 0.00030 1.91713 A18 1.91454 -0.00002 -0.00004 -0.00009 -0.00013 1.91441 A19 2.01616 0.00000 0.00001 -0.00006 -0.00005 2.01611 A20 2.17765 0.00000 0.00002 -0.00003 -0.00001 2.17763 A21 2.08918 0.00001 -0.00003 0.00009 0.00006 2.08925 A22 2.12154 0.00000 0.00001 0.00000 0.00000 2.12154 A23 2.12874 0.00001 0.00000 0.00007 0.00007 2.12881 A24 2.03290 -0.00001 -0.00001 -0.00007 -0.00008 2.03283 D1 -3.14109 0.00000 -0.00002 0.00020 0.00018 -3.14091 D2 -0.00088 0.00001 -0.00003 0.00024 0.00021 -0.00067 D3 0.00108 0.00000 -0.00001 0.00000 -0.00001 0.00107 D4 3.14129 0.00000 -0.00002 0.00005 0.00003 3.14132 D5 2.13337 -0.00001 0.00051 -0.00058 -0.00007 2.13330 D6 -2.13890 0.00000 0.00047 -0.00036 0.00012 -2.13878 D7 -0.00579 0.00001 0.00053 -0.00034 0.00019 -0.00560 D8 -1.00956 -0.00001 0.00050 -0.00053 -0.00003 -1.00959 D9 1.00136 0.00001 0.00046 -0.00031 0.00015 1.00152 D10 3.13447 0.00001 0.00052 -0.00029 0.00023 3.13470 D11 -1.05275 0.00001 -0.00013 -0.00012 -0.00025 -1.05300 D12 0.99958 0.00000 -0.00018 -0.00015 -0.00033 0.99924 D13 3.10879 -0.00001 -0.00020 -0.00027 -0.00047 3.10832 D14 3.09462 0.00001 -0.00012 -0.00006 -0.00018 3.09445 D15 -1.13624 0.00000 -0.00017 -0.00009 -0.00026 -1.13650 D16 0.97298 -0.00001 -0.00019 -0.00021 -0.00040 0.97258 D17 1.08476 0.00001 -0.00009 -0.00007 -0.00016 1.08460 D18 3.13708 0.00000 -0.00015 -0.00010 -0.00024 3.13684 D19 -1.03688 -0.00001 -0.00016 -0.00022 -0.00038 -1.03726 D20 -1.11947 -0.00001 0.00028 0.00036 0.00064 -1.11882 D21 2.00064 -0.00001 0.00031 0.00024 0.00055 2.00119 D22 3.04534 0.00001 0.00024 0.00051 0.00075 3.04609 D23 -0.11774 0.00001 0.00027 0.00039 0.00066 -0.11708 D24 0.97930 0.00000 0.00030 0.00029 0.00058 0.97989 D25 -2.18377 0.00000 0.00032 0.00017 0.00049 -2.18328 D26 0.02040 0.00000 -0.00001 0.00009 0.00009 0.02049 D27 -3.12520 0.00000 -0.00004 0.00000 -0.00004 -3.12524 D28 3.13967 0.00000 0.00002 -0.00003 -0.00001 3.13967 D29 -0.00593 0.00000 -0.00001 -0.00012 -0.00013 -0.00606 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001450 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-4.265825D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0849 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0852 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3317 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0896 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5152 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1007 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0993 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5496 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0962 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0989 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5115 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0898 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3316 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.1936 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.4177 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.3887 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.0546 -DE/DX = 0.0 ! ! A5 A(1,4,6) 126.444 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5013 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.66 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.0136 -DE/DX = 0.0 ! ! A9 A(4,6,9) 115.125 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.1047 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0175 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.5441 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.5061 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6802 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.2065 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.8552 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8264 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.6952 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5174 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7699 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7014 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.5551 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.9677 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4768 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9713 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0505 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0619 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9826 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.2329 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.5499 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -0.3318 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.8433 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 57.3739 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 179.5921 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -60.3183 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 57.2715 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 178.1207 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 177.3087 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -65.1015 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 55.7478 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 62.1519 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 179.7417 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -59.409 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.1408 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.6282 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 174.4852 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -6.7458 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 56.11 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -125.121 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.169 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.061 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.89 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.3399 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.519454 2.154822 -0.278065 2 1 0 2.697059 1.728382 -1.259701 3 1 0 1.530062 1.999441 0.139834 4 6 0 3.454074 2.832718 0.385557 5 1 0 3.216373 3.237269 1.368937 6 6 0 4.865726 3.116459 -0.086186 7 1 0 5.020306 4.206207 -0.099337 8 1 0 5.576781 2.716467 0.650649 9 6 0 5.222478 2.539018 -1.479179 10 1 0 5.117430 1.448005 -1.460995 11 1 0 4.510086 2.933844 -2.216798 12 6 0 6.631058 2.911793 -1.881176 13 1 0 6.813176 3.977196 -2.020234 14 6 0 7.628661 2.045044 -2.044699 15 1 0 7.481225 0.976537 -1.911902 16 1 0 8.628432 2.364974 -2.320294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084898 0.000000 3 H 1.085209 1.842296 0.000000 4 C 1.331710 2.121203 2.111055 0.000000 5 H 2.090455 3.075087 2.426223 1.089587 0.000000 6 C 2.542943 2.829667 3.524979 1.515194 2.202804 7 H 3.239504 3.589365 4.136282 2.138850 2.519691 8 H 3.244257 3.594238 4.141376 2.142352 2.521645 9 C 2.982721 2.661399 4.067713 2.586649 3.552995 10 H 2.940816 2.444857 3.966856 2.844984 3.850195 11 H 2.885859 2.378285 3.912464 2.810274 3.824036 12 C 4.477528 4.154882 5.562107 3.903531 4.725382 13 H 4.979182 4.751631 6.040588 4.287333 4.997095 14 C 5.407129 5.003718 6.478208 4.894256 5.704611 15 H 5.355087 4.886603 6.377484 4.994163 5.836418 16 H 6.444725 6.058984 7.521483 5.857848 6.607700 6 7 8 9 10 6 C 0.000000 7 H 1.100735 0.000000 8 H 1.099327 1.758257 0.000000 9 C 1.549561 2.173558 2.166376 0.000000 10 H 2.176510 3.077535 2.505802 1.096209 0.000000 11 H 2.167795 2.522474 3.067139 1.098850 1.774210 12 C 2.525920 2.728548 2.749507 1.511509 2.147160 13 H 2.876451 2.637550 3.201832 2.211655 3.095983 14 C 3.552113 3.906222 3.453393 2.520622 2.646402 15 H 3.841008 4.446603 3.636060 2.780384 2.452168 16 H 4.440036 4.619670 4.273479 3.512589 3.729123 11 12 13 14 15 11 H 0.000000 12 C 2.147475 0.000000 13 H 2.536029 1.089765 0.000000 14 C 3.247320 1.331618 2.097338 0.000000 15 H 3.570949 2.113988 3.076034 1.086775 0.000000 16 H 4.158737 2.116917 2.446314 1.085288 1.846788 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.541756 -0.738436 -0.000299 2 1 0 1.944953 -1.607205 0.256746 3 1 0 3.609779 -0.903273 -0.099470 4 6 0 2.005770 0.466519 -0.185379 5 1 0 2.656865 1.301436 -0.442648 6 6 0 0.537550 0.824841 -0.076994 7 1 0 0.423023 1.615881 0.679813 8 1 0 0.204577 1.262847 -1.028729 9 6 0 -0.402930 -0.354204 0.278661 10 1 0 -0.330891 -1.126414 -0.496049 11 1 0 -0.069235 -0.796708 1.227508 12 6 0 -1.835707 0.109342 0.408789 13 1 0 -2.030220 0.811371 1.219288 14 6 0 -2.829595 -0.260365 -0.396635 15 1 0 -2.669130 -0.957062 -1.215137 16 1 0 -3.840783 0.112941 -0.270178 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3302769 1.5302362 1.4397263 ********************************************************************** 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 -- -10.12506 -10.12435 -10.12402 -10.12144 -10.11138 Alpha occ. eigenvalues -- -10.10983 -0.81255 -0.77141 -0.71086 -0.64228 Alpha occ. eigenvalues -- -0.55695 -0.53822 -0.48051 -0.46537 -0.43421 Alpha occ. eigenvalues -- -0.43067 -0.40305 -0.36155 -0.35745 -0.34238 Alpha occ. eigenvalues -- -0.33111 -0.25592 -0.25336 Alpha virt. eigenvalues -- 0.02758 0.03111 0.12552 0.14155 0.14576 Alpha virt. eigenvalues -- 0.15841 0.17409 0.18590 0.20153 0.21345 Alpha virt. eigenvalues -- 0.21802 0.23408 0.24276 0.33371 0.33917 Alpha virt. eigenvalues -- 0.41517 0.42254 0.65655 0.67387 0.69974 Alpha virt. eigenvalues -- 0.71667 0.72478 0.74047 0.75899 0.80314 Alpha virt. eigenvalues -- 0.80879 0.83046 0.84525 0.84953 0.87459 Alpha virt. eigenvalues -- 0.89820 0.92527 0.98810 1.02620 1.03195 Alpha virt. eigenvalues -- 1.06351 1.08479 1.08696 1.11633 1.13480 Alpha virt. eigenvalues -- 1.14672 1.22274 1.36084 1.36791 1.40914 Alpha virt. eigenvalues -- 1.46191 1.49359 1.72380 1.81058 1.95224 Alpha virt. eigenvalues -- 2.33438 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.171493 0.381718 0.378846 0.571841 -0.047703 -0.068999 2 H 0.381718 0.512905 -0.030856 -0.048214 0.003444 -0.008234 3 H 0.378846 -0.030856 0.514757 -0.043420 -0.005244 0.003710 4 C 0.571841 -0.048214 -0.043420 5.128519 0.385767 0.294810 5 H -0.047703 0.003444 -0.005244 0.385767 0.527828 -0.047270 6 C -0.068999 -0.008234 0.003710 0.294810 -0.047270 5.409327 7 H 0.001296 0.000109 -0.000070 -0.043637 -0.000826 0.362473 8 H 0.001232 0.000105 -0.000066 -0.042100 -0.000868 0.361127 9 C -0.007955 0.004600 0.000030 -0.055365 0.002845 0.262669 10 H 0.001828 0.001421 -0.000020 -0.000794 0.000001 -0.040485 11 H 0.001952 0.001835 -0.000023 -0.000879 0.000000 -0.046158 12 C 0.000130 -0.000025 -0.000001 0.003729 -0.000050 -0.072255 13 H 0.000000 0.000001 0.000000 -0.000027 0.000000 -0.000577 14 C 0.000000 0.000000 0.000000 -0.000028 0.000000 0.000631 15 H 0.000000 0.000000 0.000000 -0.000004 0.000000 0.000109 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000078 7 8 9 10 11 12 1 C 0.001296 0.001232 -0.007955 0.001828 0.001952 0.000130 2 H 0.000109 0.000105 0.004600 0.001421 0.001835 -0.000025 3 H -0.000070 -0.000066 0.000030 -0.000020 -0.000023 -0.000001 4 C -0.043637 -0.042100 -0.055365 -0.000794 -0.000879 0.003729 5 H -0.000826 -0.000868 0.002845 0.000001 0.000000 -0.000050 6 C 0.362473 0.361127 0.262669 -0.040485 -0.046158 -0.072255 7 H 0.552378 -0.031665 -0.043854 0.003770 -0.003145 -0.000752 8 H -0.031665 0.541573 -0.042487 -0.003373 0.004072 0.000282 9 C -0.043854 -0.042487 5.395207 0.370893 0.363795 0.308488 10 H 0.003770 -0.003373 0.370893 0.534589 -0.029704 -0.043692 11 H -0.003145 0.004072 0.363795 -0.029704 0.544660 -0.041419 12 C -0.000752 0.000282 0.308488 -0.043692 -0.041419 5.135141 13 H 0.003006 0.000017 -0.048794 0.003189 -0.001360 0.382568 14 C 0.000113 0.001323 -0.073925 -0.001997 0.001591 0.568620 15 H 0.000011 0.000080 -0.006012 0.004792 0.000080 -0.050425 16 H 0.000001 -0.000020 0.003616 0.000032 -0.000090 -0.043783 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000027 -0.000028 -0.000004 0.000001 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000577 0.000631 0.000109 -0.000078 7 H 0.003006 0.000113 0.000011 0.000001 8 H 0.000017 0.001323 0.000080 -0.000020 9 C -0.048794 -0.073925 -0.006012 0.003616 10 H 0.003189 -0.001997 0.004792 0.000032 11 H -0.001360 0.001591 0.000080 -0.000090 12 C 0.382568 0.568620 -0.050425 -0.043783 13 H 0.527953 -0.045638 0.003552 -0.004600 14 C -0.045638 5.164991 0.382157 0.378375 15 H 0.003552 0.382157 0.517287 -0.030227 16 H -0.004600 0.378375 -0.030227 0.514415 Mulliken atomic charges: 1 1 C -0.385680 2 H 0.181191 3 H 0.182359 4 C -0.150198 5 H 0.182075 6 C -0.410800 7 H 0.200792 8 H 0.210768 9 C -0.433752 10 H 0.199550 11 H 0.204794 12 C -0.146555 13 H 0.180709 14 C -0.376212 15 H 0.178599 16 H 0.182360 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.022131 4 C 0.031877 6 C 0.000761 9 C -0.029408 12 C 0.034154 14 C -0.015253 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 856.6326 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0286 Y= 0.2999 Z= 0.0471 Tot= 0.3049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.7966 YY= -37.5130 ZZ= -39.4516 XY= -0.2644 XZ= -0.0264 YZ= 0.7570 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4571 YY= 0.7407 ZZ= -1.1978 XY= -0.2644 XZ= -0.0264 YZ= 0.7570 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5520 YYY= 0.3116 ZZZ= 0.6791 XYY= 4.1905 XXY= 2.3517 XXZ= -3.4148 XZZ= -3.9253 YZZ= 0.6155 YYZ= -0.0405 XYZ= -4.6825 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -886.8941 YYYY= -143.4224 ZZZZ= -81.1374 XXXY= -12.9379 XXXZ= -0.2369 YYYX= -0.1567 YYYZ= 1.2154 ZZZX= 0.9287 ZZZY= 1.5417 XXYY= -182.0851 XXZZ= -183.2601 YYZZ= -35.8411 XXYZ= 5.2785 YYXZ= 0.7977 ZZXY= 1.8968 N-N= 2.140105252723D+02 E-N=-9.671216121622D+02 KE= 2.311826248383D+02 1|1|UNPC-CHWS-LAP10|FOpt|RB3LYP|3-21G*|C6H10|CG507|13-Feb-2011|0||# op t b3lyp/3-21g* geom=connectivity||anti 1,5-hexadiene opt 2||0,1|C,2.51 9453576,2.1548220313,-0.278064691|H,2.6970587319,1.7283822673,-1.25970 07771|H,1.5300616227,1.9994406199,0.1398344282|C,3.4540744226,2.832717 6199,0.3855567016|H,3.2163731323,3.237269276,1.3689365818|C,4.86572626 52,3.116459457,-0.0861863879|H,5.0203064838,4.2062067785,-0.0993371556 |H,5.5767807512,2.7164669866,0.6506493428|C,5.2224783942,2.5390176653, -1.4791788221|H,5.117429894,1.4480049668,-1.4609952688|H,4.5100862175, 2.9338437415,-2.2167980719|C,6.6310578095,2.9117933822,-1.8811758262|H ,6.8131757522,3.97719604,-2.0202342445|C,7.6286607878,2.0450441594,-2. 0446985446|H,7.4812252193,0.9765366699,-1.9119017442|H,8.6284318398,2. 3649738082,-2.3202935303||Version=IA32W-G09RevB.01|State=1-A|HF=-233.3 352145|RMSD=4.094e-009|RMSF=2.336e-005|Dipole=0.0238728,0.0948026,0.06 95453|Quadrupole=0.2707213,0.3430269,-0.6137482,0.4582075,-0.311692,0. 6089697|PG=C01 [X(C6H10)]||@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 8 minutes 56.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 13 15:13:42 2011.