Entering Link 1 = C:\G09W\l1.exe PID= 4804. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 08-Feb-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\cyclohexadieneopt.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=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; ----------------------- cyclohexa-1,3-diene opt ----------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.32787 -1.06557 0. C 1.06729 -1.06557 0. C -0.32765 1.35061 -0.00168 C -1.02525 0.1424 -0.00068 H -0.87763 -2.01789 0.00045 H 1.6168 -2.01809 -0.00287 H -0.87777 2.30289 -0.00263 H -2.12485 0.14259 -0.00086 C 1.76483 0.14218 0. H 2.38335 0.14295 -0.87312 H 2.38184 0.14073 0.87418 C 1.06718 1.35069 -0.0012 H 1.37563 1.88541 -0.87517 H 1.37608 1.88619 0.87213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,4) 1.3948 estimate D2E/DX2 ! ! R3 R(1,5) 1.0996 estimate D2E/DX2 ! ! R4 R(2,6) 1.0997 estimate D2E/DX2 ! ! R5 R(2,9) 1.3947 estimate D2E/DX2 ! ! R6 R(3,4) 1.3951 estimate D2E/DX2 ! ! R7 R(3,7) 1.0998 estimate D2E/DX2 ! ! R8 R(3,12) 1.3948 estimate D2E/DX2 ! ! R9 R(4,8) 1.0996 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.3954 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.9972 estimate D2E/DX2 ! ! A3 A(4,1,5) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,6) 119.9809 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.0086 estimate D2E/DX2 ! ! A6 A(6,2,9) 120.0103 estimate D2E/DX2 ! ! A7 A(4,3,7) 119.984 estimate D2E/DX2 ! ! A8 A(4,3,12) 120.0047 estimate D2E/DX2 ! ! A9 A(7,3,12) 120.0113 estimate D2E/DX2 ! ! A10 A(1,4,3) 120.0 estimate D2E/DX2 ! ! A11 A(1,4,8) 120.008 estimate D2E/DX2 ! ! A12 A(3,4,8) 119.992 estimate D2E/DX2 ! ! A13 A(2,9,10) 106.8417 estimate D2E/DX2 ! ! A14 A(2,9,11) 106.6921 estimate D2E/DX2 ! ! A15 A(2,9,12) 119.9942 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 106.7187 estimate D2E/DX2 ! ! A18 A(11,9,12) 106.8683 estimate D2E/DX2 ! ! A19 A(3,12,9) 119.994 estimate D2E/DX2 ! ! A20 A(3,12,13) 106.7395 estimate D2E/DX2 ! ! A21 A(3,12,14) 106.7986 estimate D2E/DX2 ! ! A22 A(9,12,13) 106.8209 estimate D2E/DX2 ! ! A23 A(9,12,14) 106.7619 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -179.7948 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 0.0323 estimate D2E/DX2 ! ! D3 D(5,1,2,6) 0.2 estimate D2E/DX2 ! ! D4 D(5,1,2,9) -179.9729 estimate D2E/DX2 ! ! D5 D(2,1,4,3) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,4,8) 179.9892 estimate D2E/DX2 ! ! D7 D(5,1,4,3) -179.9798 estimate D2E/DX2 ! ! D8 D(5,1,4,8) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,9,10) -121.508 estimate D2E/DX2 ! ! D10 D(1,2,9,11) 121.4679 estimate D2E/DX2 ! ! D11 D(1,2,9,12) -0.0568 estimate D2E/DX2 ! ! D12 D(6,2,9,10) 58.3191 estimate D2E/DX2 ! ! D13 D(6,2,9,11) -58.705 estimate D2E/DX2 ! ! D14 D(6,2,9,12) 179.7702 estimate D2E/DX2 ! ! D15 D(7,3,4,1) 179.975 estimate D2E/DX2 ! ! D16 D(7,3,4,8) 0.0007 estimate D2E/DX2 ! ! D17 D(12,3,4,1) -0.0376 estimate D2E/DX2 ! ! D18 D(12,3,4,8) 179.9881 estimate D2E/DX2 ! ! D19 D(4,3,12,9) 0.0131 estimate D2E/DX2 ! ! D20 D(4,3,12,13) 121.5145 estimate D2E/DX2 ! ! D21 D(4,3,12,14) -121.4593 estimate D2E/DX2 ! ! D22 D(7,3,12,9) -179.9995 estimate D2E/DX2 ! ! D23 D(7,3,12,13) -58.4981 estimate D2E/DX2 ! ! D24 D(7,3,12,14) 58.5281 estimate D2E/DX2 ! ! D25 D(2,9,12,3) 0.0341 estimate D2E/DX2 ! ! D26 D(2,9,12,13) -121.4272 estimate D2E/DX2 ! ! D27 D(2,9,12,14) 121.5245 estimate D2E/DX2 ! ! D28 D(10,9,12,3) 121.5459 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 0.0846 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -116.9637 estimate D2E/DX2 ! ! D31 D(11,9,12,3) -121.4039 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 117.1348 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 0.0865 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327869 -1.065574 0.000000 2 6 0 1.067291 -1.065574 0.000000 3 6 0 -0.327650 1.350608 -0.001678 4 6 0 -1.025251 0.142402 -0.000682 5 1 0 -0.877628 -2.017891 0.000450 6 1 0 1.616803 -2.018085 -0.002874 7 1 0 -0.877772 2.302889 -0.002631 8 1 0 -2.124855 0.142585 -0.000862 9 6 0 1.764829 0.142177 0.000000 10 1 0 2.383345 0.142953 -0.873119 11 1 0 2.381842 0.140731 0.874181 12 6 0 1.067175 1.350686 -0.001199 13 1 0 1.375628 1.885414 -0.875169 14 1 0 1.376084 1.886192 0.872133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416183 2.789946 0.000000 4 C 1.394829 2.416183 1.395138 0.000000 5 H 1.099610 2.165553 3.413102 2.165331 0.000000 6 H 2.165418 1.099659 3.889601 3.412940 2.494433 7 H 3.413055 3.889707 1.099761 2.165516 4.320781 8 H 2.165365 3.413128 2.165471 1.099604 2.494641 9 C 2.416205 1.394712 2.416356 2.790080 3.412986 10 H 3.094116 1.988686 3.093111 3.518476 4.008281 11 H 3.092232 1.986808 3.093910 3.517623 4.005895 12 C 2.790065 2.416260 1.394825 2.416236 3.889675 13 H 3.517975 3.093432 1.987500 3.093062 4.591259 14 H 3.518095 3.093362 1.988241 3.093383 4.591395 6 7 8 9 10 6 H 0.000000 7 H 4.989361 0.000000 8 H 4.320706 2.494420 0.000000 9 C 2.165330 3.413506 3.889684 0.000000 10 H 2.452550 4.007238 4.591808 1.070000 0.000000 11 H 2.452549 4.008592 4.590863 1.070000 1.747303 12 C 3.413315 2.165528 3.412999 1.395427 1.987755 13 H 4.007040 2.452227 4.006899 1.989038 2.012876 14 H 4.008362 2.453307 4.007350 1.988297 2.664463 11 12 13 14 11 H 0.000000 12 C 1.989631 0.000000 13 H 2.667698 1.070000 0.000000 14 H 2.014494 1.070000 1.747303 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.267885 0.698326 0.000148 2 6 0 0.059115 1.394995 -0.000091 3 6 0 0.061182 -1.394951 -0.000271 4 6 0 1.268899 -0.696503 0.000215 5 1 0 2.219734 1.248895 0.000196 6 1 0 0.058651 2.494648 -0.003556 7 1 0 0.062291 -2.494711 -0.000633 8 1 0 2.221507 -1.245745 0.000224 9 6 0 -1.148320 0.696910 0.000418 10 1 0 -1.684688 1.004623 -0.872807 11 1 0 -1.682081 1.006736 0.874493 12 6 0 -1.147336 -0.698517 -0.000031 13 1 0 -1.681692 -1.008250 -0.873775 14 1 0 -1.682281 -1.007758 0.873527 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4398436 5.3366829 2.7852496 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 134.0103140429 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.825358986368E-01 A.U. after 12 cycles Convg = 0.5885D-08 -V/T = 1.0040 ********************************************************************** 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) Virtual (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 -- -1.48858 -1.19529 -1.17001 -0.87491 -0.85061 Alpha occ. eigenvalues -- -0.65032 -0.61751 -0.60044 -0.56322 -0.51257 Alpha occ. eigenvalues -- -0.50167 -0.46528 -0.43041 -0.42466 -0.41676 Alpha occ. eigenvalues -- -0.30357 Alpha virt. eigenvalues -- 0.00401 0.07992 0.14281 0.14324 0.14915 Alpha virt. eigenvalues -- 0.16021 0.16105 0.17623 0.17928 0.18821 Alpha virt. eigenvalues -- 0.18852 0.18905 0.20050 0.21504 0.21657 Alpha virt. eigenvalues -- 0.22488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.144672 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.159493 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159504 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144674 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.873354 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872124 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872105 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873360 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.120784 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.914816 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.914751 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.120785 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.914816 0.000000 14 H 0.000000 0.914761 Mulliken atomic charges: 1 1 C -0.144672 2 C -0.159493 3 C -0.159504 4 C -0.144674 5 H 0.126646 6 H 0.127876 7 H 0.127895 8 H 0.126640 9 C -0.120784 10 H 0.085184 11 H 0.085249 12 C -0.120785 13 H 0.085184 14 H 0.085239 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018027 2 C -0.031617 3 C -0.031609 4 C -0.018034 9 C 0.049649 12 C 0.049638 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5066 Y= -0.0004 Z= -0.0017 Tot= 0.5066 N-N= 1.340103140429D+02 E-N=-2.253267267058D+02 KE=-2.039725016655D+01 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 0.067433814 -0.044612109 0.000063971 2 6 -0.107412004 -0.080571114 -0.000350031 3 6 -0.123354894 -0.052659728 0.000093138 4 6 -0.004921958 0.080709291 -0.000041430 5 1 -0.000388996 0.000393667 -0.000013223 6 1 0.000387370 0.000035916 0.000130767 7 1 0.000267347 0.000252583 -0.000005466 8 1 0.000139842 -0.000543407 0.000000210 9 6 0.069560822 -0.046237446 0.000033858 10 1 0.037489866 -0.005114695 -0.036966938 11 1 0.037391271 -0.004870534 0.037054213 12 6 -0.005372450 0.083380104 0.000048363 13 1 0.014426917 0.034873346 -0.037030415 14 1 0.014353052 0.034964127 0.036982984 ------------------------------------------------------------------- Cartesian Forces: Max 0.123354894 RMS 0.042042468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.152819510 RMS 0.030271110 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02151 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02157 0.04424 0.04674 0.06617 Eigenvalues --- 0.06826 0.10961 0.10965 0.11004 0.13218 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22036 0.22187 0.33709 0.33720 0.33725 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42169 0.42239 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 RFO step: Lambda=-1.19445776D-01 EMin= 2.15138296D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.638 Iteration 1 RMS(Cart)= 0.05694919 RMS(Int)= 0.00070054 Iteration 2 RMS(Cart)= 0.00091478 RMS(Int)= 0.00023938 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00023938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.03898 0.00000 -0.04579 -0.04600 2.59047 R2 2.63584 0.05614 0.00000 0.05483 0.05443 2.69027 R3 2.07796 -0.00015 0.00000 -0.00020 -0.00020 2.07776 R4 2.07805 0.00016 0.00000 0.00023 0.00023 2.07828 R5 2.63562 0.09995 0.00000 0.11224 0.11243 2.74805 R6 2.63643 -0.03896 0.00000 -0.04576 -0.04597 2.59046 R7 2.07825 0.00008 0.00000 0.00012 0.00012 2.07837 R8 2.63584 0.09981 0.00000 0.11211 0.11230 2.74814 R9 2.07795 -0.00014 0.00000 -0.00020 -0.00020 2.07776 R10 2.02201 0.05183 0.00000 0.06720 0.06720 2.08921 R11 2.02201 0.05184 0.00000 0.06722 0.06722 2.08922 R12 2.63697 0.15282 0.00000 0.17347 0.17388 2.81085 R13 2.02201 0.05183 0.00000 0.06720 0.06720 2.08921 R14 2.02201 0.05183 0.00000 0.06720 0.06720 2.08921 A1 2.09437 0.01981 0.00000 0.01950 0.01880 2.11317 A2 2.09435 -0.00935 0.00000 -0.00848 -0.00813 2.08621 A3 2.09447 -0.01046 0.00000 -0.01101 -0.01066 2.08381 A4 2.09406 -0.00560 0.00000 -0.00994 -0.00989 2.08417 A5 2.09455 0.01194 0.00000 0.02156 0.02146 2.11600 A6 2.09457 -0.00634 0.00000 -0.01162 -0.01157 2.08301 A7 2.09411 -0.00561 0.00000 -0.00995 -0.00990 2.08422 A8 2.09448 0.01197 0.00000 0.02160 0.02149 2.11597 A9 2.09459 -0.00636 0.00000 -0.01165 -0.01160 2.08300 A10 2.09440 0.01982 0.00000 0.01950 0.01880 2.11320 A11 2.09453 -0.01047 0.00000 -0.01104 -0.01069 2.08385 A12 2.09426 -0.00934 0.00000 -0.00846 -0.00811 2.08614 A13 1.86474 0.00666 0.00000 0.00469 0.00479 1.86953 A14 1.86213 0.00695 0.00000 0.00538 0.00547 1.86760 A15 2.09429 -0.03177 0.00000 -0.04107 -0.04027 2.05402 A16 1.91063 -0.00952 0.00000 -0.02093 -0.02119 1.88944 A17 1.86259 0.01402 0.00000 0.02578 0.02552 1.88811 A18 1.86520 0.01367 0.00000 0.02489 0.02464 1.88984 A19 2.09429 -0.03177 0.00000 -0.04108 -0.04028 2.05401 A20 1.86296 0.00683 0.00000 0.00513 0.00522 1.86818 A21 1.86399 0.00676 0.00000 0.00490 0.00500 1.86899 A22 1.86438 0.01381 0.00000 0.02525 0.02499 1.88937 A23 1.86335 0.01389 0.00000 0.02547 0.02521 1.88855 A24 1.91063 -0.00951 0.00000 -0.02092 -0.02119 1.88944 D1 -3.13801 -0.00008 0.00000 -0.00036 -0.00036 -3.13837 D2 0.00056 0.00000 0.00000 0.00000 0.00000 0.00057 D3 0.00349 -0.00006 0.00000 -0.00028 -0.00029 0.00320 D4 -3.14112 0.00003 0.00000 0.00008 0.00008 -3.14104 D5 0.00026 0.00002 0.00000 0.00003 0.00004 0.00030 D6 3.14140 0.00001 0.00000 0.00002 0.00002 3.14143 D7 -3.14124 0.00000 0.00000 -0.00004 -0.00004 -3.14128 D8 -0.00010 -0.00001 0.00000 -0.00006 -0.00006 -0.00015 D9 -2.12071 -0.00223 0.00000 -0.00990 -0.01002 -2.13074 D10 2.12002 0.00206 0.00000 0.00930 0.00941 2.12943 D11 -0.00099 0.00000 0.00000 -0.00002 -0.00002 -0.00102 D12 1.01786 -0.00214 0.00000 -0.00953 -0.00965 1.00821 D13 -1.02460 0.00215 0.00000 0.00967 0.00978 -1.01481 D14 3.13758 0.00009 0.00000 0.00034 0.00034 3.13793 D15 3.14116 -0.00003 0.00000 -0.00006 -0.00007 3.14109 D16 0.00001 -0.00002 0.00000 -0.00005 -0.00005 -0.00004 D17 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D18 3.14138 0.00001 0.00000 0.00001 0.00001 3.14140 D19 0.00023 -0.00003 0.00000 -0.00006 -0.00006 0.00017 D20 2.12083 0.00211 0.00000 0.00951 0.00962 2.13045 D21 -2.11986 -0.00219 0.00000 -0.00971 -0.00983 -2.12970 D22 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D23 -1.02098 0.00214 0.00000 0.00957 0.00969 -1.01130 D24 1.02151 -0.00216 0.00000 -0.00965 -0.00976 1.01174 D25 0.00060 0.00001 0.00000 0.00005 0.00005 0.00065 D26 -2.11930 0.00133 0.00000 0.00042 0.00056 -2.11874 D27 2.12100 -0.00134 0.00000 -0.00041 -0.00056 2.12044 D28 2.12138 -0.00134 0.00000 -0.00041 -0.00056 2.12081 D29 0.00148 -0.00002 0.00000 -0.00005 -0.00005 0.00143 D30 -2.04140 -0.00268 0.00000 -0.00088 -0.00117 -2.04257 D31 -2.11890 0.00132 0.00000 0.00039 0.00053 -2.11836 D32 2.04439 0.00264 0.00000 0.00076 0.00105 2.04544 D33 0.00151 -0.00003 0.00000 -0.00007 -0.00007 0.00144 Item Value Threshold Converged? Maximum Force 0.152820 0.000450 NO RMS Force 0.030271 0.000300 NO Maximum Displacement 0.183110 0.001800 NO RMS Displacement 0.056888 0.001200 NO Predicted change in Energy=-5.726921D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327724 -1.082122 -0.000123 2 6 0 1.042853 -1.107907 -0.000133 3 6 0 -0.376476 1.350614 -0.001602 4 6 0 -1.039491 0.150808 -0.000686 5 1 0 -0.887565 -2.028421 0.000314 6 1 0 1.564861 -2.075902 -0.002773 7 1 0 -0.953718 2.286778 -0.002501 8 1 0 -2.138930 0.139254 -0.000822 9 6 0 1.820251 0.121064 -0.000013 10 1 0 2.468463 0.096126 -0.895261 11 1 0 2.466675 0.094670 0.896492 12 6 0 1.076592 1.409258 -0.001218 13 1 0 1.377917 1.982204 -0.897436 14 1 0 1.378264 1.983089 0.894312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370820 0.000000 3 C 2.433225 2.838807 0.000000 4 C 1.423632 2.433212 1.370811 0.000000 5 H 1.099502 2.138658 3.417469 2.184519 0.000000 6 H 2.137635 1.099779 3.938249 3.426498 2.452887 7 H 3.426567 3.938298 1.099824 2.137692 4.315708 8 H 2.184543 3.417479 2.138607 1.099501 2.502945 9 C 2.462001 1.454206 2.517420 2.859896 3.457246 10 H 3.163574 2.069617 3.235126 3.620634 4.071692 11 H 3.161871 2.068187 3.235348 3.619569 4.069592 12 C 2.859909 2.517392 1.454251 2.462012 3.959237 13 H 3.620010 3.235152 2.068652 3.162599 4.692918 14 H 3.620211 3.235242 2.069251 3.162880 4.693126 6 7 8 9 10 6 H 0.000000 7 H 5.037481 0.000000 8 H 4.315668 2.452874 0.000000 9 C 2.211762 3.519265 3.959223 0.000000 10 H 2.516096 4.160204 4.693608 1.105563 0.000000 11 H 2.516611 4.160843 4.692416 1.105569 1.791754 12 C 3.519197 2.211832 3.457238 1.487439 2.112092 13 H 4.159759 2.515988 4.070454 2.113024 2.178665 14 H 4.161129 2.516871 4.070829 2.112418 2.819882 11 12 13 14 11 H 0.000000 12 C 2.113375 0.000000 13 H 2.822473 1.105563 0.000000 14 H 2.179627 1.105560 1.791748 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.273402 0.712134 0.000130 2 6 0 0.099139 1.419420 -0.000121 3 6 0 0.099860 -1.419387 -0.000252 4 6 0 1.273749 -0.711498 0.000238 5 1 0 2.231235 1.252005 0.000236 6 1 0 0.130752 2.518739 -0.003281 7 1 0 0.131996 -2.518741 -0.000635 8 1 0 2.231823 -1.250940 0.000280 9 6 0 -1.188400 0.743433 0.000420 10 1 0 -1.737469 1.088557 -0.894947 11 1 0 -1.735051 1.089770 0.896805 12 6 0 -1.188048 -0.744006 -0.000084 13 1 0 -1.735449 -1.090107 -0.896096 14 1 0 -1.736050 -1.089856 0.895653 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1699187 5.1335201 2.6636800 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.1925893627 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.350746333181E-01 A.U. after 11 cycles Convg = 0.6246D-08 -V/T = 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.037583821 -0.018027642 0.000055258 2 6 -0.052610069 -0.016186872 -0.000292917 3 6 -0.040286580 -0.037433410 0.000084143 4 6 0.003173540 0.041567352 -0.000015142 5 1 -0.002332846 0.000931016 -0.000018574 6 1 0.003019814 0.002367909 0.000119951 7 1 0.003577441 0.001401472 -0.000002334 8 1 -0.000363118 -0.002492310 0.000002302 9 6 0.013738108 -0.010357062 -0.000008412 10 1 0.012634505 -0.000810775 -0.011033353 11 1 0.012614894 -0.000616490 0.011074101 12 6 -0.002133681 0.017074963 0.000052605 13 1 0.005728903 0.011262935 -0.011063564 14 1 0.005655268 0.011318913 0.011045936 ------------------------------------------------------------------- Cartesian Forces: Max 0.052610069 RMS 0.016397073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.032331605 RMS 0.009067343 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.75D-02 DEPred=-5.73D-02 R= 8.29D-01 SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0360D-01 Trust test= 8.29D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02151 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04538 0.04770 0.06603 Eigenvalues --- 0.06843 0.10719 0.10750 0.10827 0.13000 Eigenvalues --- 0.15935 0.16000 0.16000 0.16000 0.21861 Eigenvalues --- 0.22000 0.22103 0.33707 0.33719 0.33725 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37825 Eigenvalues --- 0.42301 0.42926 0.45095 0.46456 0.46468 Eigenvalues --- 0.67315 RFO step: Lambda=-5.36600686D-03 EMin= 2.15146838D-02 Quartic linear search produced a step of 0.49356. Iteration 1 RMS(Cart)= 0.02888348 RMS(Int)= 0.00047281 Iteration 2 RMS(Cart)= 0.00052351 RMS(Int)= 0.00025476 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00025476 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59047 -0.02681 -0.02270 -0.05248 -0.07542 2.51506 R2 2.69027 0.01697 0.02686 0.00609 0.03250 2.72277 R3 2.07776 0.00039 -0.00010 0.00185 0.00175 2.07950 R4 2.07828 -0.00065 0.00011 -0.00302 -0.00291 2.07538 R5 2.74805 0.02591 0.05549 -0.00184 0.05385 2.80190 R6 2.59046 -0.02680 -0.02269 -0.05247 -0.07540 2.51506 R7 2.07837 -0.00068 0.00006 -0.00308 -0.00302 2.07535 R8 2.74814 0.02586 0.05543 -0.00185 0.05377 2.80191 R9 2.07776 0.00039 -0.00010 0.00185 0.00175 2.07951 R10 2.08921 0.01636 0.03317 0.01177 0.04494 2.13415 R11 2.08922 0.01637 0.03317 0.01180 0.04498 2.13420 R12 2.81085 0.03233 0.08582 -0.02587 0.06040 2.87126 R13 2.08921 0.01637 0.03317 0.01179 0.04496 2.13418 R14 2.08921 0.01637 0.03317 0.01179 0.04496 2.13417 A1 2.11317 0.00330 0.00928 -0.01334 -0.00487 2.10830 A2 2.08621 0.00093 -0.00401 0.02884 0.02522 2.11144 A3 2.08381 -0.00423 -0.00526 -0.01549 -0.02035 2.06345 A4 2.08417 0.00019 -0.00488 0.01987 0.01506 2.09923 A5 2.11600 0.00747 0.01059 0.02975 0.04019 2.15619 A6 2.08301 -0.00767 -0.00571 -0.04961 -0.05524 2.02776 A7 2.08422 0.00019 -0.00489 0.01984 0.01503 2.09925 A8 2.11597 0.00748 0.01061 0.02976 0.04021 2.15619 A9 2.08300 -0.00767 -0.00572 -0.04960 -0.05525 2.02775 A10 2.11320 0.00330 0.00928 -0.01337 -0.00490 2.10830 A11 2.08385 -0.00423 -0.00528 -0.01552 -0.02039 2.06346 A12 2.08614 0.00094 -0.00400 0.02889 0.02529 2.11143 A13 1.86953 0.00338 0.00236 0.01527 0.01770 1.88723 A14 1.86760 0.00355 0.00270 0.01668 0.01939 1.88698 A15 2.05402 -0.01078 -0.01988 -0.01640 -0.03532 2.01871 A16 1.88944 -0.00363 -0.01046 -0.02127 -0.03191 1.85753 A17 1.88811 0.00390 0.01259 0.00299 0.01547 1.90358 A18 1.88984 0.00369 0.01216 0.00126 0.01337 1.90321 A19 2.05401 -0.01077 -0.01988 -0.01639 -0.03531 2.01870 A20 1.86818 0.00349 0.00258 0.01638 0.01897 1.88715 A21 1.86899 0.00344 0.00247 0.01554 0.01807 1.88705 A22 1.88937 0.00377 0.01234 0.00185 0.01412 1.90349 A23 1.88855 0.00383 0.01244 0.00242 0.01477 1.90332 A24 1.88944 -0.00363 -0.01046 -0.02126 -0.03191 1.85754 D1 -3.13837 -0.00007 -0.00018 -0.00241 -0.00266 -3.14104 D2 0.00057 0.00000 0.00000 0.00033 0.00034 0.00090 D3 0.00320 -0.00006 -0.00014 -0.00230 -0.00249 0.00071 D4 -3.14104 0.00001 0.00004 0.00044 0.00051 -3.14053 D5 0.00030 0.00001 0.00002 0.00002 0.00004 0.00034 D6 3.14143 0.00001 0.00001 -0.00001 0.00001 3.14144 D7 -3.14128 0.00000 -0.00002 -0.00009 -0.00013 -3.14141 D8 -0.00015 -0.00001 -0.00003 -0.00012 -0.00016 -0.00031 D9 -2.13074 -0.00047 -0.00495 -0.00562 -0.01059 -2.14132 D10 2.12943 0.00033 0.00465 0.00328 0.00792 2.13735 D11 -0.00102 -0.00001 -0.00001 -0.00061 -0.00063 -0.00165 D12 1.00821 -0.00039 -0.00476 -0.00278 -0.00760 1.00060 D13 -1.01481 0.00041 0.00483 0.00612 0.01091 -1.00390 D14 3.13793 0.00007 0.00017 0.00223 0.00236 3.14028 D15 3.14109 -0.00002 -0.00003 -0.00023 -0.00027 3.14082 D16 -0.00004 -0.00001 -0.00003 -0.00018 -0.00022 -0.00026 D17 -0.00066 0.00000 0.00000 -0.00006 -0.00005 -0.00071 D18 3.14140 0.00001 0.00001 -0.00002 -0.00001 3.14139 D19 0.00017 -0.00002 -0.00003 -0.00024 -0.00028 -0.00011 D20 2.13045 0.00037 0.00475 0.00418 0.00892 2.13937 D21 -2.12970 -0.00043 -0.00485 -0.00473 -0.00961 -2.13931 D22 -3.14158 0.00000 0.00000 -0.00007 -0.00006 3.14154 D23 -1.01130 0.00038 0.00478 0.00436 0.00914 -1.00216 D24 1.01174 -0.00041 -0.00482 -0.00456 -0.00940 1.00235 D25 0.00065 0.00001 0.00002 0.00055 0.00055 0.00120 D26 -2.11874 -0.00010 0.00028 -0.01120 -0.01086 -2.12960 D27 2.12044 0.00010 -0.00028 0.01164 0.01130 2.13174 D28 2.12081 0.00009 -0.00028 0.01175 0.01138 2.13219 D29 0.00143 -0.00002 -0.00002 0.00000 -0.00004 0.00139 D30 -2.04257 0.00018 -0.00058 0.02284 0.02212 -2.02045 D31 -2.11836 -0.00011 0.00026 -0.01111 -0.01081 -2.12918 D32 2.04544 -0.00023 0.00052 -0.02286 -0.02222 2.02321 D33 0.00144 -0.00002 -0.00004 -0.00002 -0.00007 0.00137 Item Value Threshold Converged? Maximum Force 0.032332 0.000450 NO RMS Force 0.009067 0.000300 NO Maximum Displacement 0.093303 0.001800 NO RMS Displacement 0.028832 0.001200 NO Predicted change in Energy=-6.167536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.328451 -1.092456 -0.000663 2 6 0 1.002329 -1.111014 -0.001060 3 6 0 -0.399395 1.317085 -0.001282 4 6 0 -1.048814 0.155369 -0.000580 5 1 0 -0.907924 -2.027950 -0.000241 6 1 0 1.542767 -2.067079 -0.001645 7 1 0 -0.957051 2.263192 -0.001942 8 1 0 -2.148718 0.121374 -0.000398 9 6 0 1.838711 0.113268 -0.000325 10 1 0 2.515314 0.077191 -0.903831 11 1 0 2.512771 0.077530 0.905125 12 6 0 1.079071 1.429146 -0.001312 13 1 0 1.385755 2.031394 -0.906127 14 1 0 1.385608 2.032463 0.902833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330910 0.000000 3 C 2.410586 2.803658 0.000000 4 C 1.440830 2.410583 1.330913 0.000000 5 H 1.100426 2.118924 3.383469 2.187861 0.000000 6 H 2.109822 1.098241 3.901866 3.414025 2.451004 7 H 3.414018 3.901851 1.098225 2.109820 4.291424 8 H 2.187865 3.383471 2.118928 1.100429 2.481767 9 C 2.479993 1.482701 2.541318 2.887831 3.482645 10 H 3.204807 2.125077 3.293549 3.677632 4.119059 11 H 3.203415 2.124910 3.292231 3.675764 4.117510 12 C 2.887836 2.541318 1.482708 2.480000 3.987438 13 H 3.676521 3.292550 2.125028 3.204155 4.749723 14 H 3.676877 3.293231 2.124953 3.204067 4.750030 6 7 8 9 10 6 H 0.000000 7 H 5.000034 0.000000 8 H 4.291432 2.451011 0.000000 9 C 2.200340 3.526820 3.987437 0.000000 10 H 2.521444 4.201110 4.750930 1.129343 0.000000 11 H 2.522396 4.199947 4.748828 1.129369 1.808958 12 C 3.526840 2.200325 3.482656 1.519403 2.169127 13 H 4.200026 2.521908 4.118375 2.169067 2.257170 14 H 4.201074 2.521886 4.118197 2.168941 2.891947 11 12 13 14 11 H 0.000000 12 C 2.168868 0.000000 13 H 2.892816 1.129357 0.000000 14 H 2.256605 1.129352 1.808960 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.272496 0.720380 0.000190 2 6 0 0.129275 1.401824 -0.000206 3 6 0 0.129196 -1.401833 -0.000428 4 6 0 1.272457 -0.720450 0.000274 5 1 0 2.242073 1.240820 0.000613 6 1 0 0.139258 2.500020 -0.000792 7 1 0 0.139103 -2.500014 -0.001088 8 1 0 2.242007 -1.240947 0.000455 9 6 0 -1.207184 0.759736 0.000529 10 1 0 -1.775107 1.129272 -0.902978 11 1 0 -1.773074 1.127708 0.905978 12 6 0 -1.207233 -0.759667 -0.000459 13 1 0 -1.773948 -1.127896 -0.905273 14 1 0 -1.774355 -1.128895 0.903687 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1778812 5.0372304 2.6413130 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7722760119 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.286298052997E-01 A.U. after 11 cycles Convg = 0.4692D-08 -V/T = 1.0014 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 -0.012925386 -0.006795858 0.000035767 2 6 0.015657107 0.000511741 0.000008024 3 6 0.008280372 0.013291787 -0.000001958 4 6 -0.012348863 -0.007790308 -0.000019607 5 1 -0.001926151 0.000414773 -0.000022897 6 1 0.003588321 -0.000990301 0.000005675 7 1 0.000930363 0.003610864 0.000009245 8 1 -0.000601568 -0.001875478 0.000005067 9 6 0.003587525 -0.001902233 0.000008654 10 1 -0.001432358 -0.000057913 0.002177780 11 1 -0.001408035 -0.000083322 -0.002185868 12 6 0.000138785 0.004055371 -0.000021394 13 1 -0.000772842 -0.001199839 0.002182305 14 1 -0.000767271 -0.001189284 -0.002180795 ------------------------------------------------------------------- Cartesian Forces: Max 0.015657107 RMS 0.004910335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018455768 RMS 0.003493383 Search for a local minimum. Step number 3 out of a maximum of 81 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= -6.44D-03 DEPred=-6.17D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 2.26D-01 DXNew= 8.4853D-01 6.7652D-01 Trust test= 1.04D+00 RLast= 2.26D-01 DXMaxT set to 6.77D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04622 0.04820 0.06602 Eigenvalues --- 0.06771 0.10503 0.10541 0.10593 0.12835 Eigenvalues --- 0.14754 0.16000 0.16000 0.16001 0.21639 Eigenvalues --- 0.22000 0.22008 0.33661 0.33714 0.33726 Eigenvalues --- 0.33734 0.37230 0.37230 0.37230 0.37616 Eigenvalues --- 0.42199 0.44038 0.46447 0.46467 0.52913 Eigenvalues --- 0.58128 RFO step: Lambda=-1.33123246D-03 EMin= 2.15156757D-02 Quartic linear search produced a step of -0.14341. Iteration 1 RMS(Cart)= 0.01245101 RMS(Int)= 0.00008040 Iteration 2 RMS(Cart)= 0.00008379 RMS(Int)= 0.00002600 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51506 0.01846 0.01082 0.02031 0.03115 2.54621 R2 2.72277 0.00722 -0.00466 0.02167 0.01706 2.73983 R3 2.07950 0.00066 -0.00025 0.00203 0.00178 2.08128 R4 2.07538 0.00263 0.00042 0.00619 0.00660 2.08198 R5 2.80190 0.00006 -0.00772 0.01090 0.00316 2.80506 R6 2.51506 0.01845 0.01081 0.02030 0.03114 2.54620 R7 2.07535 0.00264 0.00043 0.00619 0.00663 2.08197 R8 2.80191 0.00006 -0.00771 0.01088 0.00315 2.80506 R9 2.07951 0.00066 -0.00025 0.00202 0.00177 2.08128 R10 2.13415 -0.00260 -0.00644 0.00321 -0.00324 2.13091 R11 2.13420 -0.00259 -0.00645 0.00323 -0.00322 2.13098 R12 2.87126 0.00306 -0.00866 0.01760 0.00889 2.88014 R13 2.13418 -0.00260 -0.00645 0.00321 -0.00324 2.13094 R14 2.13417 -0.00259 -0.00645 0.00323 -0.00322 2.13095 A1 2.10830 -0.00201 0.00070 -0.00420 -0.00342 2.10488 A2 2.11144 0.00294 -0.00362 0.01690 0.01324 2.12468 A3 2.06345 -0.00092 0.00292 -0.01270 -0.00983 2.05363 A4 2.09923 0.00315 -0.00216 0.01916 0.01700 2.11623 A5 2.15619 -0.00082 -0.00576 0.00474 -0.00101 2.15518 A6 2.02776 -0.00232 0.00792 -0.02390 -0.01599 2.01178 A7 2.09925 0.00315 -0.00216 0.01915 0.01699 2.11623 A8 2.15619 -0.00082 -0.00577 0.00474 -0.00101 2.15518 A9 2.02775 -0.00232 0.00792 -0.02389 -0.01598 2.01177 A10 2.10830 -0.00201 0.00070 -0.00420 -0.00342 2.10488 A11 2.06346 -0.00092 0.00292 -0.01271 -0.00983 2.05363 A12 2.11143 0.00293 -0.00363 0.01692 0.01325 2.12468 A13 1.88723 -0.00097 -0.00254 0.00132 -0.00122 1.88601 A14 1.88698 -0.00098 -0.00278 0.00161 -0.00117 1.88582 A15 2.01871 0.00283 0.00507 -0.00054 0.00442 2.02313 A16 1.85753 0.00022 0.00458 -0.00833 -0.00375 1.85378 A17 1.90358 -0.00066 -0.00222 0.00267 0.00045 1.90403 A18 1.90321 -0.00063 -0.00192 0.00246 0.00054 1.90375 A19 2.01870 0.00283 0.00506 -0.00053 0.00443 2.02313 A20 1.88715 -0.00097 -0.00272 0.00154 -0.00118 1.88596 A21 1.88705 -0.00097 -0.00259 0.00140 -0.00120 1.88585 A22 1.90349 -0.00065 -0.00202 0.00250 0.00047 1.90396 A23 1.90332 -0.00065 -0.00212 0.00262 0.00050 1.90383 A24 1.85754 0.00022 0.00458 -0.00833 -0.00375 1.85378 D1 -3.14104 0.00000 0.00038 -0.00052 -0.00012 -3.14116 D2 0.00090 0.00000 -0.00005 -0.00003 -0.00008 0.00082 D3 0.00071 -0.00001 0.00036 -0.00091 -0.00055 0.00017 D4 -3.14053 -0.00001 -0.00007 -0.00043 -0.00050 -3.14104 D5 0.00034 -0.00001 -0.00001 -0.00016 -0.00017 0.00017 D6 3.14144 0.00000 0.00000 0.00004 0.00004 3.14148 D7 -3.14141 0.00001 0.00002 0.00022 0.00024 -3.14117 D8 -0.00031 0.00001 0.00002 0.00043 0.00045 0.00014 D9 -2.14132 -0.00035 0.00152 -0.00411 -0.00260 -2.14392 D10 2.13735 0.00038 -0.00114 0.00414 0.00300 2.14036 D11 -0.00165 0.00000 0.00009 0.00004 0.00013 -0.00152 D12 1.00060 -0.00036 0.00109 -0.00366 -0.00256 0.99804 D13 -1.00390 0.00037 -0.00156 0.00459 0.00304 -1.00087 D14 3.14028 0.00000 -0.00034 0.00050 0.00016 3.14045 D15 3.14082 0.00001 0.00004 0.00019 0.00023 3.14106 D16 -0.00026 0.00000 0.00003 0.00000 0.00003 -0.00024 D17 -0.00071 0.00001 0.00001 0.00034 0.00035 -0.00036 D18 3.14139 0.00000 0.00000 0.00015 0.00014 3.14154 D19 -0.00011 0.00000 0.00004 -0.00032 -0.00028 -0.00039 D20 2.13937 0.00036 -0.00128 0.00378 0.00251 2.14188 D21 -2.13931 -0.00037 0.00138 -0.00447 -0.00309 -2.14240 D22 3.14154 0.00000 0.00001 -0.00018 -0.00017 3.14137 D23 -1.00216 0.00036 -0.00131 0.00393 0.00262 -0.99954 D24 1.00235 -0.00037 0.00135 -0.00433 -0.00298 0.99936 D25 0.00120 0.00000 -0.00008 0.00012 0.00004 0.00124 D26 -2.12960 -0.00022 0.00156 -0.00348 -0.00193 -2.13153 D27 2.13174 0.00023 -0.00162 0.00363 0.00201 2.13376 D28 2.13219 0.00022 -0.00163 0.00357 0.00194 2.13413 D29 0.00139 0.00000 0.00001 -0.00003 -0.00003 0.00136 D30 -2.02045 0.00045 -0.00317 0.00708 0.00391 -2.01654 D31 -2.12918 -0.00022 0.00155 -0.00354 -0.00199 -2.13116 D32 2.02321 -0.00044 0.00319 -0.00715 -0.00396 2.01926 D33 0.00137 0.00000 0.00001 -0.00003 -0.00002 0.00135 Item Value Threshold Converged? Maximum Force 0.018456 0.000450 NO RMS Force 0.003493 0.000300 NO Maximum Displacement 0.052943 0.001800 NO RMS Displacement 0.012440 0.001200 NO Predicted change in Energy=-8.545005D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.338158 -1.103270 -0.000622 2 6 0 1.009162 -1.117453 -0.000943 3 6 0 -0.401554 1.326220 -0.001175 4 6 0 -1.063031 0.152375 -0.000639 5 1 0 -0.927298 -2.033819 -0.000587 6 1 0 1.570784 -2.065294 -0.001339 7 1 0 -0.941507 2.286565 -0.001699 8 1 0 -2.163485 0.107534 -0.000483 9 6 0 1.841052 0.111904 -0.000314 10 1 0 2.518232 0.076234 -0.901261 11 1 0 2.515924 0.076634 0.902424 12 6 0 1.079057 1.431851 -0.001334 13 1 0 1.386403 2.034403 -0.903583 14 1 0 1.386392 2.035629 0.900105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347394 0.000000 3 C 2.430316 2.821640 0.000000 4 C 1.449857 2.430318 1.347392 0.000000 5 H 1.101367 2.142336 3.400922 2.190404 0.000000 6 H 2.137650 1.101736 3.923325 3.443114 2.498280 7 H 3.443111 3.923321 1.101732 2.137647 4.320408 8 H 2.190403 3.400924 2.142334 1.101367 2.472560 9 C 2.495116 1.484372 2.550264 2.904365 3.502555 10 H 3.218904 2.124324 3.301176 3.693557 4.139470 11 H 3.217677 2.124206 3.299944 3.691907 4.138263 12 C 2.904365 2.550262 1.484373 2.495115 4.004539 13 H 3.692483 3.300191 2.124300 3.218239 4.766449 14 H 3.692975 3.300927 2.124222 3.218332 4.767055 6 7 8 9 10 6 H 0.000000 7 H 5.024965 0.000000 8 H 4.320410 2.498280 0.000000 9 C 2.193909 3.531542 4.004539 0.000000 10 H 2.508717 4.202923 4.767688 1.127630 0.000000 11 H 2.509568 4.201792 4.765822 1.127667 1.803686 12 C 3.531546 2.193903 3.502555 1.524106 2.172278 13 H 4.201851 2.509211 4.138854 2.172234 2.261739 14 H 4.202876 2.509051 4.138869 2.172139 2.892267 11 12 13 14 11 H 0.000000 12 C 2.172091 0.000000 13 H 2.893153 1.127645 0.000000 14 H 2.261306 1.127650 1.803689 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.284062 0.724937 0.000002 2 6 0 0.124306 1.410821 -0.000387 3 6 0 0.124328 -1.410819 -0.000082 4 6 0 1.284072 -0.724920 0.000261 5 1 0 2.259521 1.236296 -0.000113 6 1 0 0.111792 2.512486 -0.000991 7 1 0 0.111824 -2.512480 -0.000396 8 1 0 2.259539 -1.236264 0.000461 9 6 0 -1.210777 0.762045 0.000438 10 1 0 -1.779465 1.131325 -0.900548 11 1 0 -1.777569 1.130168 0.903137 12 6 0 -1.210767 -0.762061 -0.000291 13 1 0 -1.778242 -1.130413 -0.902439 14 1 0 -1.778748 -1.131137 0.901249 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1277470 4.9838638 2.6130843 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.4053200229 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.280945090925E-01 A.U. after 10 cycles Convg = 0.4386D-08 -V/T = 1.0014 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 0.005950143 0.001958703 -0.000013341 2 6 -0.005819475 0.001870660 0.000023415 3 6 -0.001286940 -0.005974529 -0.000006122 4 6 0.004670094 0.004170468 -0.000009087 5 1 0.000566307 0.001230294 -0.000003950 6 1 -0.000346295 0.000640268 0.000002245 7 1 0.000379600 -0.000617871 0.000009808 8 1 0.001348719 -0.000124842 0.000002876 9 6 -0.001230149 -0.000416002 0.000012764 10 1 -0.001177630 0.000159895 0.001097977 11 1 -0.001166388 0.000140321 -0.001111164 12 6 -0.000977434 -0.000857695 -0.000002145 13 1 -0.000459046 -0.001092929 0.001102753 14 1 -0.000451506 -0.001086740 -0.001106029 ------------------------------------------------------------------- Cartesian Forces: Max 0.005974529 RMS 0.002022054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008080386 RMS 0.001652660 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.35D-04 DEPred=-8.55D-04 R= 6.26D-01 SS= 1.41D+00 RLast= 6.56D-02 DXNew= 1.1378D+00 1.9690D-01 Trust test= 6.26D-01 RLast= 6.56D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04600 0.04797 0.06591 Eigenvalues --- 0.06770 0.10546 0.10575 0.10634 0.12870 Eigenvalues --- 0.13950 0.16000 0.16000 0.16006 0.21798 Eigenvalues --- 0.22000 0.22005 0.33611 0.33714 0.33726 Eigenvalues --- 0.33895 0.37230 0.37230 0.37230 0.37901 Eigenvalues --- 0.42239 0.44233 0.46430 0.46466 0.56092 Eigenvalues --- 0.83358 RFO step: Lambda=-8.42875802D-05 EMin= 2.15155940D-02 Quartic linear search produced a step of -0.26943. Iteration 1 RMS(Cart)= 0.00371751 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54621 -0.00808 -0.00839 -0.00098 -0.00937 2.53683 R2 2.73983 -0.00314 -0.00460 0.00007 -0.00452 2.73531 R3 2.08128 -0.00134 -0.00048 -0.00226 -0.00274 2.07854 R4 2.08198 -0.00073 -0.00178 0.00062 -0.00116 2.08082 R5 2.80506 -0.00355 -0.00085 -0.00405 -0.00490 2.80015 R6 2.54620 -0.00808 -0.00839 -0.00098 -0.00937 2.53684 R7 2.08197 -0.00072 -0.00179 0.00063 -0.00115 2.08082 R8 2.80506 -0.00355 -0.00085 -0.00406 -0.00490 2.80016 R9 2.08128 -0.00134 -0.00048 -0.00227 -0.00274 2.07854 R10 2.13091 -0.00159 0.00087 -0.00417 -0.00330 2.12761 R11 2.13098 -0.00159 0.00087 -0.00417 -0.00331 2.12767 R12 2.88014 -0.00331 -0.00239 -0.00097 -0.00337 2.87678 R13 2.13094 -0.00159 0.00087 -0.00418 -0.00331 2.12763 R14 2.13095 -0.00159 0.00087 -0.00417 -0.00330 2.12765 A1 2.10488 0.00071 0.00092 0.00078 0.00170 2.10658 A2 2.12468 -0.00017 -0.00357 0.00310 -0.00046 2.12422 A3 2.05363 -0.00054 0.00265 -0.00389 -0.00124 2.05239 A4 2.11623 0.00020 -0.00458 0.00495 0.00037 2.11660 A5 2.15518 -0.00034 0.00027 -0.00217 -0.00190 2.15327 A6 2.01178 0.00014 0.00431 -0.00278 0.00153 2.01331 A7 2.11623 0.00020 -0.00458 0.00495 0.00037 2.11660 A8 2.15518 -0.00034 0.00027 -0.00217 -0.00190 2.15327 A9 2.01177 0.00014 0.00431 -0.00277 0.00153 2.01331 A10 2.10488 0.00071 0.00092 0.00078 0.00170 2.10658 A11 2.05363 -0.00054 0.00265 -0.00389 -0.00124 2.05239 A12 2.12468 -0.00017 -0.00357 0.00310 -0.00046 2.12422 A13 1.88601 0.00016 0.00033 -0.00082 -0.00049 1.88553 A14 1.88582 0.00015 0.00031 -0.00086 -0.00055 1.88527 A15 2.02313 -0.00037 -0.00119 0.00139 0.00020 2.02333 A16 1.85378 0.00014 0.00101 0.00100 0.00201 1.85579 A17 1.90403 -0.00003 -0.00012 -0.00046 -0.00058 1.90346 A18 1.90375 -0.00001 -0.00014 -0.00026 -0.00041 1.90334 A19 2.02313 -0.00037 -0.00119 0.00139 0.00020 2.02333 A20 1.88596 0.00015 0.00032 -0.00087 -0.00055 1.88541 A21 1.88585 0.00016 0.00032 -0.00080 -0.00048 1.88538 A22 1.90396 -0.00002 -0.00013 -0.00036 -0.00048 1.90348 A23 1.90383 -0.00002 -0.00014 -0.00037 -0.00051 1.90332 A24 1.85378 0.00014 0.00101 0.00100 0.00201 1.85579 D1 -3.14116 0.00000 0.00003 0.00002 0.00005 -3.14111 D2 0.00082 0.00000 0.00002 -0.00020 -0.00018 0.00064 D3 0.00017 0.00000 0.00015 -0.00001 0.00014 0.00031 D4 -3.14104 0.00000 0.00014 -0.00023 -0.00009 -3.14113 D5 0.00017 0.00000 0.00004 0.00005 0.00010 0.00027 D6 3.14148 0.00000 -0.00001 0.00014 0.00013 -3.14158 D7 -3.14117 0.00000 -0.00007 0.00008 0.00001 -3.14116 D8 0.00014 0.00000 -0.00012 0.00017 0.00005 0.00018 D9 -2.14392 0.00017 0.00070 0.00044 0.00114 -2.14279 D10 2.14036 -0.00015 -0.00081 0.00012 -0.00069 2.13967 D11 -0.00152 0.00000 -0.00003 0.00017 0.00013 -0.00138 D12 0.99804 0.00016 0.00069 0.00023 0.00092 0.99896 D13 -1.00087 -0.00015 -0.00082 -0.00009 -0.00091 -1.00178 D14 3.14045 0.00000 -0.00004 -0.00004 -0.00009 3.14036 D15 3.14106 0.00000 -0.00006 0.00014 0.00008 3.14113 D16 -0.00024 0.00000 -0.00001 0.00005 0.00004 -0.00020 D17 -0.00036 0.00000 -0.00009 0.00012 0.00003 -0.00033 D18 3.14154 0.00000 -0.00004 0.00003 -0.00001 3.14153 D19 -0.00039 0.00000 0.00007 -0.00014 -0.00007 -0.00046 D20 2.14188 -0.00016 -0.00068 -0.00032 -0.00100 2.14088 D21 -2.14240 0.00016 0.00083 0.00000 0.00083 -2.14157 D22 3.14137 0.00000 0.00005 -0.00016 -0.00011 3.14126 D23 -0.99954 -0.00016 -0.00071 -0.00034 -0.00104 -1.00058 D24 0.99936 0.00016 0.00080 -0.00002 0.00079 1.00015 D25 0.00124 0.00000 -0.00001 0.00001 -0.00001 0.00123 D26 -2.13153 0.00008 0.00052 0.00044 0.00096 -2.13056 D27 2.13376 -0.00007 -0.00054 -0.00035 -0.00089 2.13286 D28 2.13413 -0.00008 -0.00052 -0.00044 -0.00096 2.13317 D29 0.00136 0.00000 0.00001 0.00000 0.00001 0.00137 D30 -2.01654 -0.00015 -0.00105 -0.00080 -0.00185 -2.01839 D31 -2.13116 0.00007 0.00054 0.00036 0.00090 -2.13027 D32 2.01926 0.00015 0.00107 0.00080 0.00186 2.02112 D33 0.00135 0.00000 0.00000 0.00001 0.00001 0.00136 Item Value Threshold Converged? Maximum Force 0.008080 0.000450 NO RMS Force 0.001653 0.000300 NO Maximum Displacement 0.013005 0.001800 NO RMS Displacement 0.003717 0.001200 NO Predicted change in Energy=-1.234132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333979 -1.099476 -0.000663 2 6 0 1.008356 -1.115890 -0.000845 3 6 0 -0.400603 1.324742 -0.001172 4 6 0 -1.057656 0.154095 -0.000672 5 1 0 -0.923492 -2.028071 -0.000666 6 1 0 1.568404 -2.063948 -0.001292 7 1 0 -0.941535 2.283835 -0.001616 8 1 0 -2.156603 0.107953 -0.000502 9 6 0 1.838545 0.111486 -0.000272 10 1 0 2.513713 0.075995 -0.900550 11 1 0 2.511523 0.076316 0.901699 12 6 0 1.077440 1.429890 -0.001337 13 1 0 1.383892 2.030639 -0.902907 14 1 0 1.383966 2.031948 0.899344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342435 0.000000 3 C 2.425133 2.818129 0.000000 4 C 1.447463 2.425132 1.342435 0.000000 5 H 1.099915 2.136378 3.393341 2.186286 0.000000 6 H 2.132901 1.101121 3.919209 3.437427 2.492155 7 H 3.437429 3.919210 1.101121 2.132903 4.311943 8 H 2.186286 3.393340 2.136378 1.099916 2.466406 9 C 2.487225 1.481778 2.546717 2.896514 3.493788 10 H 3.209498 2.120415 3.295677 3.683823 4.129318 11 H 3.208368 2.120248 3.294574 3.682303 4.128200 12 C 2.896515 2.546718 1.481778 2.487225 3.995150 13 H 3.682763 3.294751 2.120340 3.208832 4.755122 14 H 3.683364 3.295499 2.120320 3.209031 4.755853 6 7 8 9 10 6 H 0.000000 7 H 5.020259 0.000000 8 H 4.311941 2.492158 0.000000 9 C 2.192142 3.528164 3.995149 0.000000 10 H 2.506318 4.197782 4.756360 1.125883 0.000000 11 H 2.507109 4.196752 4.754615 1.125917 1.802250 12 C 3.528165 2.192141 3.493788 1.522324 2.168985 13 H 4.196735 2.506800 4.128700 2.169010 2.257682 14 H 4.197800 2.506617 4.128814 2.168900 2.888200 11 12 13 14 11 H 0.000000 12 C 2.168924 0.000000 13 H 2.889209 1.125895 0.000000 14 H 2.257408 1.125903 1.802251 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.279291 0.723718 -0.000038 2 6 0 0.124980 1.409063 -0.000319 3 6 0 0.124949 -1.409066 -0.000059 4 6 0 1.279275 -0.723745 0.000255 5 1 0 2.254106 1.233179 -0.000184 6 1 0 0.113957 2.510128 -0.000996 7 1 0 0.113899 -2.510131 -0.000273 8 1 0 2.254079 -1.233227 0.000494 9 6 0 -1.207651 0.761175 0.000439 10 1 0 -1.774665 1.129289 -0.899894 11 1 0 -1.772861 1.128292 0.902354 12 6 0 -1.207669 -0.761149 -0.000309 13 1 0 -1.773460 -1.128392 -0.901781 14 1 0 -1.774111 -1.129115 0.900470 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1410745 5.0131229 2.6244407 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5689276940 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.279621448362E-01 A.U. after 9 cycles Convg = 0.3020D-08 -V/T = 1.0014 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 0.000655533 -0.000266186 -0.000002757 2 6 -0.000561446 0.000212561 -0.000000979 3 6 -0.000096637 -0.000593060 -0.000001442 4 6 0.000096959 0.000701450 -0.000006404 5 1 -0.000257403 0.000095802 -0.000004558 6 1 0.000161838 0.000130501 0.000008128 7 1 0.000193620 0.000074600 0.000007244 8 1 -0.000045737 -0.000270798 0.000002066 9 6 0.000095459 0.000184857 0.000010836 10 1 -0.000232722 0.000141293 0.000200372 11 1 -0.000228004 0.000137154 -0.000210023 12 6 0.000207006 -0.000010347 0.000003576 13 1 0.000005147 -0.000272271 0.000202065 14 1 0.000006388 -0.000265555 -0.000208126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701450 RMS 0.000244230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000790451 RMS 0.000168232 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.32D-04 DEPred=-1.23D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 1.91D-02 DXNew= 1.1378D+00 5.7385D-02 Trust test= 1.07D+00 RLast= 1.91D-02 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04602 0.04801 0.06593 Eigenvalues --- 0.06741 0.10544 0.10572 0.10654 0.12868 Eigenvalues --- 0.13240 0.15973 0.16000 0.16000 0.21959 Eigenvalues --- 0.22000 0.22009 0.33672 0.33715 0.33726 Eigenvalues --- 0.34034 0.37191 0.37230 0.37230 0.37231 Eigenvalues --- 0.42235 0.44174 0.46465 0.47236 0.55057 Eigenvalues --- 0.79478 RFO step: Lambda=-6.22653194D-06 EMin= 2.15155793D-02 Quartic linear search produced a step of 0.06101. Iteration 1 RMS(Cart)= 0.00103116 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53683 -0.00037 -0.00057 -0.00019 -0.00076 2.53607 R2 2.73531 0.00006 -0.00028 0.00071 0.00044 2.73575 R3 2.07854 0.00006 -0.00017 0.00029 0.00012 2.07866 R4 2.08082 -0.00003 -0.00007 0.00003 -0.00004 2.08078 R5 2.80015 -0.00017 -0.00030 0.00027 -0.00003 2.80012 R6 2.53684 -0.00037 -0.00057 -0.00019 -0.00076 2.53607 R7 2.08082 -0.00003 -0.00007 0.00003 -0.00004 2.08078 R8 2.80016 -0.00017 -0.00030 0.00027 -0.00003 2.80012 R9 2.07854 0.00006 -0.00017 0.00029 0.00012 2.07866 R10 2.12761 -0.00030 -0.00020 -0.00055 -0.00075 2.12686 R11 2.12767 -0.00031 -0.00020 -0.00057 -0.00077 2.12691 R12 2.87678 -0.00079 -0.00021 -0.00084 -0.00105 2.87573 R13 2.12763 -0.00031 -0.00020 -0.00056 -0.00076 2.12688 R14 2.12765 -0.00031 -0.00020 -0.00056 -0.00076 2.12689 A1 2.10658 -0.00010 0.00010 -0.00033 -0.00022 2.10636 A2 2.12422 0.00033 -0.00003 0.00212 0.00209 2.12630 A3 2.05239 -0.00023 -0.00008 -0.00179 -0.00186 2.05053 A4 2.11660 0.00018 0.00002 0.00135 0.00137 2.11798 A5 2.15327 0.00006 -0.00012 0.00039 0.00027 2.15355 A6 2.01331 -0.00024 0.00009 -0.00174 -0.00165 2.01166 A7 2.11660 0.00018 0.00002 0.00135 0.00137 2.11798 A8 2.15327 0.00006 -0.00012 0.00039 0.00027 2.15355 A9 2.01331 -0.00024 0.00009 -0.00174 -0.00164 2.01166 A10 2.10658 -0.00010 0.00010 -0.00033 -0.00022 2.10636 A11 2.05239 -0.00023 -0.00008 -0.00179 -0.00186 2.05053 A12 2.12422 0.00033 -0.00003 0.00212 0.00209 2.12630 A13 1.88553 0.00007 -0.00003 0.00072 0.00069 1.88621 A14 1.88527 0.00007 -0.00003 0.00076 0.00073 1.88600 A15 2.02333 0.00004 0.00001 -0.00006 -0.00005 2.02328 A16 1.85579 0.00006 0.00012 0.00041 0.00053 1.85632 A17 1.90346 -0.00012 -0.00004 -0.00090 -0.00093 1.90252 A18 1.90334 -0.00011 -0.00002 -0.00085 -0.00088 1.90246 A19 2.02333 0.00004 0.00001 -0.00006 -0.00005 2.02328 A20 1.88541 0.00007 -0.00003 0.00073 0.00069 1.88611 A21 1.88538 0.00007 -0.00003 0.00075 0.00072 1.88610 A22 1.90348 -0.00012 -0.00003 -0.00089 -0.00092 1.90256 A23 1.90332 -0.00012 -0.00003 -0.00087 -0.00090 1.90242 A24 1.85579 0.00006 0.00012 0.00041 0.00053 1.85632 D1 -3.14111 0.00000 0.00000 -0.00017 -0.00016 -3.14128 D2 0.00064 0.00000 -0.00001 -0.00017 -0.00018 0.00046 D3 0.00031 0.00000 0.00001 -0.00014 -0.00013 0.00017 D4 -3.14113 0.00000 -0.00001 -0.00014 -0.00014 -3.14127 D5 0.00027 0.00000 0.00001 0.00005 0.00006 0.00032 D6 -3.14158 0.00000 0.00001 0.00013 0.00014 -3.14144 D7 -3.14116 0.00000 0.00000 0.00002 0.00002 -3.14113 D8 0.00018 0.00000 0.00000 0.00011 0.00011 0.00029 D9 -2.14279 0.00008 0.00007 0.00078 0.00085 -2.14194 D10 2.13967 -0.00007 -0.00004 -0.00045 -0.00049 2.13918 D11 -0.00138 0.00000 0.00001 0.00012 0.00013 -0.00126 D12 0.99896 0.00007 0.00006 0.00078 0.00084 0.99979 D13 -1.00178 -0.00007 -0.00006 -0.00045 -0.00050 -1.00228 D14 3.14036 0.00000 -0.00001 0.00012 0.00011 3.14047 D15 3.14113 0.00000 0.00000 0.00012 0.00012 3.14125 D16 -0.00020 0.00000 0.00000 0.00003 0.00003 -0.00016 D17 -0.00033 0.00000 0.00000 0.00011 0.00011 -0.00021 D18 3.14153 0.00000 0.00000 0.00003 0.00003 3.14156 D19 -0.00046 0.00000 0.00000 -0.00015 -0.00015 -0.00061 D20 2.14088 -0.00007 -0.00006 -0.00079 -0.00085 2.14004 D21 -2.14157 0.00007 0.00005 0.00044 0.00049 -2.14108 D22 3.14126 0.00000 -0.00001 -0.00015 -0.00016 3.14110 D23 -1.00058 -0.00007 -0.00006 -0.00079 -0.00085 -1.00144 D24 1.00015 0.00007 0.00005 0.00043 0.00048 1.00063 D25 0.00123 0.00000 0.00000 0.00003 0.00003 0.00127 D26 -2.13056 -0.00003 0.00006 -0.00018 -0.00012 -2.13069 D27 2.13286 0.00003 -0.00005 0.00030 0.00024 2.13311 D28 2.13317 0.00003 -0.00006 0.00022 0.00017 2.13333 D29 0.00137 0.00000 0.00000 0.00001 0.00001 0.00138 D30 -2.01839 0.00005 -0.00011 0.00049 0.00038 -2.01801 D31 -2.13027 -0.00003 0.00005 -0.00025 -0.00020 -2.13046 D32 2.02112 -0.00005 0.00011 -0.00047 -0.00035 2.02077 D33 0.00136 0.00000 0.00000 0.00001 0.00001 0.00138 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.003700 0.001800 NO RMS Displacement 0.001031 0.001200 YES Predicted change in Energy=-3.562290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333936 -1.099585 -0.000736 2 6 0 1.008000 -1.115693 -0.000785 3 6 0 -0.400610 1.324335 -0.001123 4 6 0 -1.057729 0.154187 -0.000717 5 1 0 -0.925212 -2.027132 -0.000841 6 1 0 1.569553 -2.062837 -0.001096 7 1 0 -0.940001 2.284272 -0.001431 8 1 0 -2.156651 0.105995 -0.000524 9 6 0 1.838239 0.111630 -0.000252 10 1 0 2.512926 0.077139 -0.900431 11 1 0 2.510843 0.077496 0.901532 12 6 0 1.077411 1.429554 -0.001347 13 1 0 1.384487 2.029361 -0.902831 14 1 0 1.384653 2.030793 0.899133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342033 0.000000 3 C 2.424836 2.817431 0.000000 4 C 1.447694 2.424836 1.342033 0.000000 5 H 1.099978 2.137296 3.392276 2.185340 0.000000 6 H 2.133336 1.101101 3.918478 3.437703 2.495021 7 H 3.437703 3.918478 1.101101 2.133336 4.311429 8 H 2.185340 3.392276 2.137295 1.099978 2.463062 9 C 2.487043 1.481762 2.546193 2.896281 3.494419 10 H 3.209167 2.120616 3.294381 3.683069 4.130135 11 H 3.208173 2.120474 3.293319 3.681663 4.129190 12 C 2.896281 2.546193 1.481762 2.487043 3.994894 13 H 3.681990 3.293447 2.120545 3.208505 4.754307 14 H 3.682740 3.294252 2.120545 3.208834 4.755227 6 7 8 9 10 6 H 0.000000 7 H 5.019483 0.000000 8 H 4.311430 2.495020 0.000000 9 C 2.191004 3.526896 3.994894 0.000000 10 H 2.505644 4.195514 4.755587 1.125484 0.000000 11 H 2.506349 4.194464 4.753947 1.125511 1.801964 12 C 3.526896 2.191004 3.494419 1.521770 2.167505 13 H 4.194455 2.506142 4.129546 2.167541 2.254895 14 H 4.195522 2.505850 4.129778 2.167446 2.885861 11 12 13 14 11 H 0.000000 12 C 2.167482 0.000000 13 H 2.886898 1.125494 0.000000 14 H 2.254702 1.125500 1.801964 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.279203 0.723850 -0.000084 2 6 0 0.125075 1.408716 -0.000257 3 6 0 0.125083 -1.408715 -0.000007 4 6 0 1.279207 -0.723844 0.000237 5 1 0 2.255014 1.231536 -0.000311 6 1 0 0.112278 2.509742 -0.000798 7 1 0 0.112291 -2.509741 -0.000085 8 1 0 2.255020 -1.231525 0.000520 9 6 0 -1.207564 0.760882 0.000433 10 1 0 -1.774647 1.127881 -0.899813 11 1 0 -1.772991 1.126907 0.902149 12 6 0 -1.207561 -0.760888 -0.000345 13 1 0 -1.773397 -1.127013 -0.901743 14 1 0 -1.774228 -1.127794 0.900221 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1439765 5.0132543 2.6252044 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5815493293 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F NBF= 32 NBsUse= 32 1.00D-04 NBFU= 32 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) Virtual (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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882881. SCF Done: E(RAM1) = 0.279581223758E-01 A.U. after 8 cycles Convg = 0.6212D-08 -V/T = 1.0014 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 0.000103942 -0.000175828 -0.000003040 2 6 0.000023140 0.000047871 -0.000001581 3 6 0.000053496 -0.000003293 -0.000000915 4 6 -0.000100558 0.000177395 -0.000003947 5 1 -0.000056681 0.000023091 -0.000002068 6 1 0.000045673 0.000012349 0.000005284 7 1 0.000033496 0.000033405 0.000005244 8 1 -0.000008352 -0.000060674 0.000000799 9 6 -0.000006433 0.000057754 0.000008090 10 1 -0.000037743 -0.000013476 0.000010744 11 1 -0.000035365 -0.000015132 -0.000017192 12 6 0.000046624 -0.000034628 0.000004765 13 1 -0.000031040 -0.000027052 0.000010902 14 1 -0.000030198 -0.000021782 -0.000017085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177395 RMS 0.000052302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000153569 RMS 0.000032864 Search for a local minimum. Step number 6 out of a maximum of 81 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 1 2 3 4 5 6 DE= -4.02D-06 DEPred=-3.56D-06 R= 1.13D+00 SS= 1.41D+00 RLast= 6.34D-03 DXNew= 1.1378D+00 1.9023D-02 Trust test= 1.13D+00 RLast= 6.34D-03 DXMaxT set to 6.77D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02151 0.02152 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04603 0.04803 0.06597 Eigenvalues --- 0.06692 0.10540 0.10570 0.11102 0.11375 Eigenvalues --- 0.12867 0.15915 0.16000 0.16000 0.22000 Eigenvalues --- 0.22010 0.22098 0.33713 0.33726 0.33734 Eigenvalues --- 0.34124 0.37191 0.37230 0.37230 0.37250 Eigenvalues --- 0.42233 0.43506 0.46465 0.48243 0.53257 Eigenvalues --- 0.80574 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.58080981D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15061 -0.15061 Iteration 1 RMS(Cart)= 0.00027063 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.53607 0.00003 -0.00011 0.00005 -0.00006 2.53601 R2 2.73575 0.00015 0.00007 0.00038 0.00044 2.73619 R3 2.07866 0.00001 0.00002 0.00000 0.00001 2.07867 R4 2.08078 0.00001 -0.00001 0.00004 0.00004 2.08082 R5 2.80012 -0.00006 0.00000 -0.00009 -0.00010 2.80003 R6 2.53607 0.00003 -0.00011 0.00006 -0.00006 2.53601 R7 2.08078 0.00001 -0.00001 0.00005 0.00004 2.08082 R8 2.80012 -0.00006 0.00000 -0.00009 -0.00010 2.80003 R9 2.07866 0.00001 0.00002 0.00000 0.00001 2.07867 R10 2.12686 -0.00003 -0.00011 0.00001 -0.00010 2.12675 R11 2.12691 -0.00003 -0.00012 0.00000 -0.00012 2.12679 R12 2.87573 -0.00008 -0.00016 0.00002 -0.00014 2.87559 R13 2.12688 -0.00003 -0.00011 0.00001 -0.00011 2.12677 R14 2.12689 -0.00003 -0.00011 0.00000 -0.00011 2.12677 A1 2.10636 -0.00003 -0.00003 -0.00003 -0.00007 2.10629 A2 2.12630 0.00008 0.00031 0.00028 0.00060 2.12690 A3 2.05053 -0.00005 -0.00028 -0.00025 -0.00053 2.04999 A4 2.11798 0.00005 0.00021 0.00023 0.00044 2.11841 A5 2.15355 -0.00001 0.00004 -0.00004 0.00000 2.15355 A6 2.01166 -0.00004 -0.00025 -0.00019 -0.00044 2.01123 A7 2.11798 0.00005 0.00021 0.00023 0.00044 2.11841 A8 2.15355 -0.00001 0.00004 -0.00004 0.00000 2.15355 A9 2.01166 -0.00004 -0.00025 -0.00019 -0.00044 2.01123 A10 2.10636 -0.00003 -0.00003 -0.00003 -0.00007 2.10629 A11 2.05053 -0.00005 -0.00028 -0.00025 -0.00053 2.04999 A12 2.12630 0.00008 0.00031 0.00028 0.00060 2.12690 A13 1.88621 -0.00003 0.00010 -0.00029 -0.00019 1.88602 A14 1.88600 -0.00002 0.00011 -0.00025 -0.00014 1.88585 A15 2.02328 0.00004 -0.00001 0.00007 0.00006 2.02335 A16 1.85632 0.00002 0.00008 0.00011 0.00019 1.85651 A17 1.90252 0.00000 -0.00014 0.00017 0.00003 1.90255 A18 1.90246 0.00000 -0.00013 0.00020 0.00006 1.90253 A19 2.02328 0.00004 -0.00001 0.00007 0.00006 2.02335 A20 1.88611 -0.00002 0.00010 -0.00028 -0.00018 1.88593 A21 1.88610 -0.00002 0.00011 -0.00026 -0.00015 1.88595 A22 1.90256 0.00000 -0.00014 0.00017 0.00003 1.90259 A23 1.90242 0.00000 -0.00014 0.00020 0.00006 1.90249 A24 1.85632 0.00002 0.00008 0.00011 0.00019 1.85651 D1 -3.14128 0.00000 -0.00002 -0.00011 -0.00013 -3.14141 D2 0.00046 0.00000 -0.00003 -0.00011 -0.00013 0.00033 D3 0.00017 0.00000 -0.00002 -0.00006 -0.00008 0.00009 D4 -3.14127 0.00000 -0.00002 -0.00006 -0.00008 -3.14136 D5 0.00032 0.00000 0.00001 0.00003 0.00004 0.00037 D6 -3.14144 0.00000 0.00002 0.00008 0.00010 -3.14134 D7 -3.14113 0.00000 0.00000 -0.00001 0.00000 -3.14114 D8 0.00029 0.00000 0.00002 0.00004 0.00005 0.00034 D9 -2.14194 0.00000 0.00013 0.00003 0.00016 -2.14178 D10 2.13918 0.00001 -0.00007 0.00018 0.00011 2.13928 D11 -0.00126 0.00000 0.00002 0.00007 0.00009 -0.00117 D12 0.99979 0.00000 0.00013 0.00003 0.00015 0.99995 D13 -1.00228 0.00001 -0.00008 0.00018 0.00010 -1.00217 D14 3.14047 0.00000 0.00002 0.00007 0.00009 3.14056 D15 3.14125 0.00000 0.00002 0.00007 0.00009 3.14135 D16 -0.00016 0.00000 0.00001 0.00003 0.00003 -0.00013 D17 -0.00021 0.00000 0.00002 0.00007 0.00009 -0.00012 D18 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 D19 -0.00061 0.00000 -0.00002 -0.00010 -0.00012 -0.00073 D20 2.14004 0.00000 -0.00013 -0.00005 -0.00018 2.13986 D21 -2.14108 -0.00001 0.00007 -0.00020 -0.00013 -2.14120 D22 3.14110 0.00000 -0.00002 -0.00010 -0.00012 3.14098 D23 -1.00144 0.00000 -0.00013 -0.00005 -0.00018 -1.00162 D24 1.00063 -0.00001 0.00007 -0.00020 -0.00013 1.00051 D25 0.00127 0.00000 0.00001 0.00003 0.00003 0.00130 D26 -2.13069 0.00001 -0.00002 0.00022 0.00020 -2.13049 D27 2.13311 -0.00001 0.00004 -0.00011 -0.00007 2.13303 D28 2.13333 -0.00001 0.00002 -0.00017 -0.00015 2.13319 D29 0.00138 0.00000 0.00000 0.00002 0.00002 0.00140 D30 -2.01801 -0.00002 0.00006 -0.00031 -0.00025 -2.01827 D31 -2.13046 0.00001 -0.00003 0.00016 0.00013 -2.13034 D32 2.02077 0.00002 -0.00005 0.00034 0.00029 2.02106 D33 0.00138 0.00000 0.00000 0.00002 0.00002 0.00140 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001022 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-1.882760D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.342 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4477 -DE/DX = 0.0002 ! ! R3 R(1,5) 1.1 -DE/DX = 0.0 ! ! R4 R(2,6) 1.1011 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4818 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.342 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1011 -DE/DX = 0.0 ! ! R8 R(3,12) 1.4818 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.1 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1255 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1255 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5218 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.1255 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1255 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.6853 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.8282 -DE/DX = 0.0001 ! ! A3 A(4,1,5) 117.4865 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.351 -DE/DX = 0.0001 ! ! A5 A(1,2,9) 123.3892 -DE/DX = 0.0 ! ! A6 A(6,2,9) 115.2598 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.3511 -DE/DX = 0.0001 ! ! A8 A(4,3,12) 123.3892 -DE/DX = 0.0 ! ! A9 A(7,3,12) 115.2598 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.6853 -DE/DX = 0.0 ! ! A11 A(1,4,8) 117.4865 -DE/DX = 0.0 ! ! A12 A(3,4,8) 121.8282 -DE/DX = 0.0001 ! ! A13 A(2,9,10) 108.072 -DE/DX = 0.0 ! ! A14 A(2,9,11) 108.0596 -DE/DX = 0.0 ! ! A15 A(2,9,12) 115.9255 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.3594 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0064 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.0031 -DE/DX = 0.0 ! ! A19 A(3,12,9) 115.9255 -DE/DX = 0.0 ! ! A20 A(3,12,13) 108.066 -DE/DX = 0.0 ! ! A21 A(3,12,14) 108.0656 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.0085 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.0009 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.3594 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -179.9819 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 0.0265 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.01 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) -179.9816 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.0186 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.991 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.9737 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.0167 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) -122.7239 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) 122.5658 -DE/DX = 0.0 ! ! D11 D(1,2,9,12) -0.072 -DE/DX = 0.0 ! ! D12 D(6,2,9,10) 57.284 -DE/DX = 0.0 ! ! D13 D(6,2,9,11) -57.4262 -DE/DX = 0.0 ! ! D14 D(6,2,9,12) 179.9359 -DE/DX = 0.0 ! ! D15 D(7,3,4,1) 179.9806 -DE/DX = 0.0 ! ! D16 D(7,3,4,8) -0.0093 -DE/DX = 0.0 ! ! D17 D(12,3,4,1) -0.0122 -DE/DX = 0.0 ! ! D18 D(12,3,4,8) 179.9979 -DE/DX = 0.0 ! ! D19 D(4,3,12,9) -0.035 -DE/DX = 0.0 ! ! D20 D(4,3,12,13) 122.615 -DE/DX = 0.0 ! ! D21 D(4,3,12,14) -122.6747 -DE/DX = 0.0 ! ! D22 D(7,3,12,9) 179.9718 -DE/DX = 0.0 ! ! D23 D(7,3,12,13) -57.3782 -DE/DX = 0.0 ! ! D24 D(7,3,12,14) 57.3321 -DE/DX = 0.0 ! ! D25 D(2,9,12,3) 0.0727 -DE/DX = 0.0 ! ! D26 D(2,9,12,13) -122.0793 -DE/DX = 0.0 ! ! D27 D(2,9,12,14) 122.2181 -DE/DX = 0.0 ! ! D28 D(10,9,12,3) 122.2309 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 0.0789 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -115.6236 -DE/DX = 0.0 ! ! D31 D(11,9,12,3) -122.0666 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 115.7814 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 0.0789 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333936 -1.099585 -0.000736 2 6 0 1.008000 -1.115693 -0.000785 3 6 0 -0.400610 1.324335 -0.001123 4 6 0 -1.057729 0.154187 -0.000717 5 1 0 -0.925212 -2.027132 -0.000841 6 1 0 1.569553 -2.062837 -0.001096 7 1 0 -0.940001 2.284272 -0.001431 8 1 0 -2.156651 0.105995 -0.000524 9 6 0 1.838239 0.111630 -0.000252 10 1 0 2.512926 0.077139 -0.900431 11 1 0 2.510843 0.077496 0.901532 12 6 0 1.077411 1.429554 -0.001347 13 1 0 1.384487 2.029361 -0.902831 14 1 0 1.384653 2.030793 0.899133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342033 0.000000 3 C 2.424836 2.817431 0.000000 4 C 1.447694 2.424836 1.342033 0.000000 5 H 1.099978 2.137296 3.392276 2.185340 0.000000 6 H 2.133336 1.101101 3.918478 3.437703 2.495021 7 H 3.437703 3.918478 1.101101 2.133336 4.311429 8 H 2.185340 3.392276 2.137295 1.099978 2.463062 9 C 2.487043 1.481762 2.546193 2.896281 3.494419 10 H 3.209167 2.120616 3.294381 3.683069 4.130135 11 H 3.208173 2.120474 3.293319 3.681663 4.129190 12 C 2.896281 2.546193 1.481762 2.487043 3.994894 13 H 3.681990 3.293447 2.120545 3.208505 4.754307 14 H 3.682740 3.294252 2.120545 3.208834 4.755227 6 7 8 9 10 6 H 0.000000 7 H 5.019483 0.000000 8 H 4.311430 2.495020 0.000000 9 C 2.191004 3.526896 3.994894 0.000000 10 H 2.505644 4.195514 4.755587 1.125484 0.000000 11 H 2.506349 4.194464 4.753947 1.125511 1.801964 12 C 3.526896 2.191004 3.494419 1.521770 2.167505 13 H 4.194455 2.506142 4.129546 2.167541 2.254895 14 H 4.195522 2.505850 4.129778 2.167446 2.885861 11 12 13 14 11 H 0.000000 12 C 2.167482 0.000000 13 H 2.886898 1.125494 0.000000 14 H 2.254702 1.125500 1.801964 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 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 1.279203 0.723850 -0.000084 2 6 0 0.125075 1.408716 -0.000257 3 6 0 0.125083 -1.408715 -0.000007 4 6 0 1.279207 -0.723844 0.000237 5 1 0 2.255014 1.231536 -0.000311 6 1 0 0.112278 2.509742 -0.000798 7 1 0 0.112291 -2.509741 -0.000085 8 1 0 2.255020 -1.231525 0.000520 9 6 0 -1.207564 0.760882 0.000433 10 1 0 -1.774647 1.127881 -0.899813 11 1 0 -1.772991 1.126907 0.902149 12 6 0 -1.207561 -0.760888 -0.000345 13 1 0 -1.773397 -1.127013 -0.901743 14 1 0 -1.774228 -1.127794 0.900221 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1439765 5.0132543 2.6252044 ********************************************************************** 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) Virtual (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 -- -1.41828 -1.15926 -1.15912 -0.87923 -0.83146 Alpha occ. eigenvalues -- -0.63818 -0.60793 -0.57504 -0.55090 -0.51306 Alpha occ. eigenvalues -- -0.49033 -0.45797 -0.43045 -0.42039 -0.41933 Alpha occ. eigenvalues -- -0.32074 Alpha virt. eigenvalues -- 0.01692 0.08306 0.14069 0.14202 0.14624 Alpha virt. eigenvalues -- 0.15706 0.16135 0.16395 0.17317 0.17705 Alpha virt. eigenvalues -- 0.18064 0.19097 0.19315 0.21425 0.21479 Alpha virt. eigenvalues -- 0.22622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.139193 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154028 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154028 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.139193 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.873053 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878268 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878268 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873053 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.127738 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913860 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913859 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127738 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.913857 0.000000 14 H 0.000000 0.913862 Mulliken atomic charges: 1 1 C -0.139193 2 C -0.154028 3 C -0.154028 4 C -0.139193 5 H 0.126947 6 H 0.121732 7 H 0.121732 8 H 0.126947 9 C -0.127738 10 H 0.086140 11 H 0.086141 12 C -0.127738 13 H 0.086143 14 H 0.086138 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012247 2 C -0.032297 3 C -0.032297 4 C -0.012247 9 C 0.044543 12 C 0.044543 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4558 Y= 0.0000 Z= 0.0000 Tot= 0.4558 N-N= 1.315815493293D+02 E-N=-2.211790037677D+02 KE=-2.018481542199D+01 1|1|UNPC-CHWS-273|FOpt|RAM1|ZDO|C6H8|YC5410|08-Feb-2013|0||# opt am1 g eom=connectivity||cyclohexa-1,3-diene opt||0,1|C,-0.3339360267,-1.0995 845479,-0.0007360125|C,1.0080003813,-1.1156930479,-0.0007851152|C,-0.4 006101537,1.3243345332,-0.0011230723|C,-1.0577288261,0.1541865257,-0.0 007173992|H,-0.9252123869,-2.0271320271,-0.0008406006|H,1.5695527755,- 2.0628367531,-0.0010963883|H,-0.9400012737,2.2842717506,-0.0014313593| H,-2.156650883,0.1059951288,-0.0005240694|C,1.8382391524,0.1116297438, -0.0002518007|H,2.5129258947,0.0771388878,-0.9004306536|H,2.5108429642 ,0.0774955476,0.9015316358|C,1.0774113224,1.4295537349,-0.0013472048|H ,1.3844869227,2.0293609281,-0.9028307277|H,1.3846530067,2.0307932254,0 .8991330179||Version=EM64W-G09RevC.01|State=1-A|HF=0.0279581|RMSD=6.21 2e-009|RMSF=5.230e-005|Dipole=0.1552974,0.0896521,-0.000016|PG=C01 [X( C6H8)]||@ THE RARE EARTHS PERPLEX US IN OUR RESEARCHES, BAFFLE US IN OUR SPECULATIONS, AND HAUNT US IN OUR VERY DREAMS. THEY STRETCH LIKE AN UNKNOWN BEFORE US, MOCKING, MYSTIFYING, AND MURMURING STRANGE REVELATIONS AND POSSIBILITIES. -- SIR WILLIAM CROOKE, 1832-1919 Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 08 10:26:56 2013.