Entering Link 1 = C:\G09W\l1.exe PID= 4116. 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 06-Dec-2012 ****************************************** %mem=750MB %chk=H:\Labs\3rdyearlab\DielsAlder\butadiene_TS_IRC.chk ----------------------------------------------------------- # irc=(reverse,maxpoints=100,calcall) am1 geom=connectivity ----------------------------------------------------------- 1/10=4,14=-1,18=10,22=2,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=2,42=100,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,22=2,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; ---------------- butadiene_TS_IRC ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.25395 -0.70085 -0.28653 C -0.38096 -1.4147 0.51213 C -0.38627 1.41362 0.51212 C -1.25654 0.69655 -0.28661 H -1.84185 -1.22596 -1.05637 H -1.8464 1.21938 -1.0565 C 1.45729 -0.68909 -0.25202 H 2.00299 -1.23802 0.5299 C 1.45474 0.69388 -0.2521 H 1.99863 1.24499 0.52955 H -0.27661 2.49778 0.37036 H -0.26805 -2.49856 0.37059 H 1.29926 1.24312 -1.19197 H 1.30349 -1.23907 -1.19171 H -0.08664 -1.04702 1.50709 H -0.09071 1.0469 1.50709 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Rxn path following direction = Reverse Maximum points per path = 100 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Yes DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Max correction cycles = 20 Initial Hessian = CalcFC Hessian evaluation = Full Hessian always ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253950 -0.700849 -0.286526 2 6 0 -0.380962 -1.414698 0.512128 3 6 0 -0.386266 1.413618 0.512123 4 6 0 -1.256540 0.696550 -0.286609 5 1 0 -1.841846 -1.225964 -1.056367 6 1 0 -1.846396 1.219378 -1.056501 7 6 0 1.457294 -0.689092 -0.252022 8 1 0 2.002988 -1.238018 0.529896 9 6 0 1.454740 0.693881 -0.252099 10 1 0 1.998633 1.244993 0.529553 11 1 0 -0.276606 2.497780 0.370363 12 1 0 -0.268054 -2.498558 0.370591 13 1 0 1.299264 1.243118 -1.191967 14 1 0 1.303487 -1.239069 -1.191707 15 1 0 -0.086645 -1.047019 1.507089 16 1 0 -0.090714 1.046901 1.507086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381860 0.000000 3 C 2.421092 2.828322 0.000000 4 C 1.397401 2.421154 1.381860 0.000000 5 H 1.101827 2.151739 3.397980 2.152016 0.000000 6 H 2.152005 3.398007 2.151810 1.101823 2.445347 7 C 2.711489 2.118871 2.898970 3.047309 3.437954 8 H 3.400404 2.390554 3.569318 3.877339 4.159222 9 C 3.046877 2.898267 2.119283 2.711501 3.898735 10 H 3.877059 3.568856 2.390917 3.400450 4.834258 11 H 3.408509 3.916437 1.098876 2.153210 4.283901 12 H 2.153033 1.098878 3.916520 3.408479 2.476394 13 H 3.334327 3.576463 2.402917 2.765962 3.997666 14 H 2.765776 2.402346 3.577018 3.334601 3.148271 15 H 2.167831 1.100799 2.671043 2.761529 3.111923 16 H 2.761303 2.670891 1.100811 2.167773 3.847554 6 7 8 9 10 6 H 0.000000 7 C 3.899206 0.000000 8 H 4.834585 1.100227 0.000000 9 C 3.438125 1.382976 2.155071 0.000000 10 H 4.159383 2.155132 2.483015 1.100238 0.000000 11 H 2.476791 3.681023 4.379291 2.576639 2.602216 12 H 4.283784 2.576556 2.602301 3.680683 4.379191 13 H 3.148665 2.154508 3.100980 1.099630 1.858158 14 H 3.998000 1.099609 1.858285 2.154539 3.101053 15 H 3.847762 2.367769 2.314725 2.915706 3.249197 16 H 3.111936 2.916241 3.249515 2.368075 2.315206 11 12 13 14 15 11 H 0.000000 12 H 4.996345 0.000000 13 H 2.549200 4.347208 0.000000 14 H 4.347505 2.548888 2.482191 0.000000 15 H 3.727443 1.852431 3.801365 3.041850 0.000000 16 H 1.852497 3.727378 3.042273 3.801702 2.093924 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3771354 3.8580141 2.4540105 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1998651030 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Simple Huckel Guess. 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=883444. SCF Done: E(RAM1) = 0.111654828500 A.U. after 14 cycles Convg = 0.5568D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.59D-04 Max=8.28D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.32D-07 Max=1.78D-06 LinEq1: Iter= 8 NonCon= 15 RMS=4.56D-08 Max=3.63D-07 LinEq1: Iter= 9 NonCon= 0 RMS=7.25D-09 Max=4.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.36478 -1.17082 -1.10548 -0.89142 -0.80928 Alpha occ. eigenvalues -- -0.68406 -0.61838 -0.58402 -0.53127 -0.51039 Alpha occ. eigenvalues -- -0.49728 -0.46893 -0.45568 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32498 -0.32395 Alpha virt. eigenvalues -- 0.02318 0.03376 0.10689 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16361 0.16856 0.16979 0.18786 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20521 0.20547 0.20734 Alpha virt. eigenvalues -- 0.21909 0.22258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165136 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169142 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169130 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165085 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878530 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878523 7 C 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 H 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 4.212085 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.895378 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212175 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895391 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897593 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897626 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892032 0.000000 0.000000 0.000000 14 H 0.000000 0.892000 0.000000 0.000000 15 H 0.000000 0.000000 0.890091 0.000000 16 H 0.000000 0.000000 0.000000 0.890083 Mulliken atomic charges: 1 1 C -0.165136 2 C -0.169142 3 C -0.169130 4 C -0.165085 5 H 0.121470 6 H 0.121477 7 C -0.212085 8 H 0.104622 9 C -0.212175 10 H 0.104609 11 H 0.102407 12 H 0.102374 13 H 0.107968 14 H 0.108000 15 H 0.109909 16 H 0.109917 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043666 2 C 0.043141 3 C 0.043194 4 C -0.043608 7 C 0.000537 9 C 0.000403 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168897 2 C -0.032878 3 C -0.032955 4 C -0.168831 5 H 0.101557 6 H 0.101564 7 C -0.128970 8 H 0.064585 9 C -0.128896 10 H 0.064545 11 H 0.067346 12 H 0.067314 13 H 0.052345 14 H 0.052413 15 H 0.044847 16 H 0.044871 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067340 2 C 0.079284 3 C 0.079262 4 C -0.067266 5 H 0.000000 6 H 0.000000 7 C -0.011972 8 H 0.000000 9 C -0.012006 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5460 Y= 0.0009 Z= 0.1269 Tot= 0.5606 N-N= 1.421998651030D+02 E-N=-2.403673191972D+02 KE=-2.140094930533D+01 Exact polarizability: 66.793 -0.017 74.357 8.382 0.017 41.014 Approx polarizability: 55.374 -0.018 63.266 7.290 0.015 28.353 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067160 -0.000000839 -0.000009217 2 6 0.000107133 -0.000018474 0.000039045 3 6 0.000159967 -0.000018277 0.000006103 4 6 -0.000053095 0.000012684 0.000009415 5 1 0.000013895 -0.000009424 -0.000017533 6 1 0.000021455 0.000015273 -0.000019418 7 6 -0.000055698 -0.000011086 0.000029551 8 1 0.000007905 0.000000989 -0.000013027 9 6 0.000012387 0.000046782 -0.000006045 10 1 -0.000015127 -0.000015646 -0.000001186 11 1 -0.000016606 -0.000004366 -0.000014233 12 1 0.000012319 -0.000004656 -0.000018431 13 1 -0.000038912 0.000029097 0.000010565 14 1 -0.000006321 -0.000033976 -0.000006576 15 1 -0.000044166 -0.000010247 0.000010667 16 1 -0.000037977 0.000022166 0.000000321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159967 RMS 0.000036696 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2494 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229123 -0.695862 -0.284839 2 6 0 -0.337978 -1.410025 0.511684 3 6 0 -0.343276 1.409089 0.511684 4 6 0 -1.231697 0.691641 -0.284920 5 1 0 -1.821431 -1.228610 -1.045836 6 1 0 -1.825997 1.222086 -1.045968 7 6 0 1.468468 -0.695973 -0.241998 8 1 0 2.040832 -1.234625 0.528939 9 6 0 1.465901 0.700794 -0.242079 10 1 0 2.036489 1.241723 0.528597 11 1 0 -0.246041 2.495100 0.371565 12 1 0 -0.237503 -2.495775 0.371797 13 1 0 1.337488 1.239972 -1.192636 14 1 0 1.341704 -1.235796 -1.192386 15 1 0 -0.074183 -1.051144 1.519363 16 1 0 -0.078260 1.051065 1.519356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392342 0.000000 3 C 2.418676 2.819119 0.000000 4 C 1.387506 2.418742 1.392337 0.000000 5 H 1.101711 2.158568 3.401216 2.148056 0.000000 6 H 2.148046 3.401248 2.158636 1.101706 2.450701 7 C 2.697931 2.083544 2.877802 3.036151 3.428308 8 H 3.412493 2.385330 3.559986 3.883596 4.170975 9 C 3.035726 2.877098 2.083978 2.697954 3.895533 10 H 3.883316 3.559515 2.385703 3.412542 4.844062 11 H 3.402875 3.908719 1.099321 2.157534 4.284495 12 H 2.157351 1.099326 3.908800 3.402840 2.474715 13 H 3.340516 3.568526 2.399641 2.779448 4.011760 14 H 2.779267 2.399071 3.569094 3.340794 3.166536 15 H 2.171463 1.101726 2.672186 2.762712 3.108797 16 H 2.762492 2.672044 1.101734 2.171409 3.849127 6 7 8 9 10 6 H 0.000000 7 C 3.896001 0.000000 8 H 4.844392 1.100950 0.000000 9 C 3.428495 1.396769 2.161218 0.000000 10 H 4.171144 2.161280 2.476352 1.100962 0.000000 11 H 2.475121 3.674092 4.377831 2.554768 2.608746 12 H 4.284374 2.554676 2.608832 3.673756 4.377730 13 H 3.166934 2.160730 3.095505 1.100347 1.857754 14 H 4.012101 1.100325 1.857887 2.160761 3.095579 15 H 3.849331 2.368187 2.342625 2.922982 3.270137 16 H 3.108813 2.923505 3.270452 2.368497 2.343100 11 12 13 14 15 11 H 0.000000 12 H 4.990882 0.000000 13 H 2.555315 4.345556 0.000000 14 H 4.345855 2.555017 2.475771 0.000000 15 H 3.731330 1.852172 3.820598 3.064705 0.000000 16 H 1.852245 3.731263 3.065115 3.820939 2.102213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3912165 3.8931109 2.4703706 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2998531442 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = 0.110487489969 A.U. after 12 cycles Convg = 0.7465D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.58D-01 Max=4.02D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.71D-02 Max=2.69D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.99D-03 Max=2.96D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.77D-04 Max=9.67D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.66D-04 Max=2.03D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.10D-05 Max=9.37D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.51D-06 Max=1.06D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.16D-07 Max=1.50D-06 LinEq1: Iter= 8 NonCon= 12 RMS=4.23D-08 Max=3.54D-07 LinEq1: Iter= 9 NonCon= 0 RMS=6.34D-09 Max=4.17D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 61.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001787533 0.004123585 -0.002166601 2 6 0.014435073 0.003658020 -0.003090963 3 6 0.014492365 -0.003643671 -0.003120109 4 6 -0.001760978 -0.004119012 -0.002147009 5 1 -0.000452012 -0.000182601 0.000535366 6 1 -0.000445592 0.000186636 0.000533692 7 6 -0.012902700 -0.006997799 0.005262970 8 1 0.000742569 0.000394338 -0.000541403 9 6 -0.012849628 0.006988237 0.005224086 10 1 0.000720952 -0.000406463 -0.000529285 11 1 0.000189726 -0.000198525 -0.000159511 12 1 0.000217724 0.000190540 -0.000163492 13 1 0.000834091 -0.000354199 -0.000111083 14 1 0.000865821 0.000352740 -0.000128664 15 1 -0.001152427 -0.000445106 0.000306070 16 1 -0.001147449 0.000453283 0.000295937 ------------------------------------------------------------------- Cartesian Forces: Max 0.014492365 RMS 0.004579112 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 0.24940 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231072 -0.691078 -0.287262 2 6 0 -0.321443 -1.405833 0.507726 3 6 0 -0.326689 1.404929 0.507701 4 6 0 -1.233617 0.686848 -0.287329 5 1 0 -1.828245 -1.231475 -1.038639 6 1 0 -1.832753 1.224971 -1.038775 7 6 0 1.453450 -0.703625 -0.235860 8 1 0 2.052733 -1.230566 0.523358 9 6 0 1.450915 0.708414 -0.235965 10 1 0 2.048268 1.237653 0.523155 11 1 0 -0.243501 2.492876 0.369395 12 1 0 -0.234723 -2.493539 0.369605 13 1 0 1.348919 1.236325 -1.196558 14 1 0 1.353393 -1.232062 -1.196383 15 1 0 -0.089032 -1.056179 1.526919 16 1 0 -0.093015 1.056118 1.526882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403675 0.000000 3 C 2.417255 2.810767 0.000000 4 C 1.377929 2.417331 1.403649 0.000000 5 H 1.101459 2.166125 3.405358 2.144297 0.000000 6 H 2.144304 3.405415 2.166149 1.101459 2.456450 7 C 2.685043 2.048478 2.857932 3.025953 3.419445 8 H 3.425131 2.380688 3.550736 3.890217 4.183519 9 C 3.025602 2.857337 2.048914 2.685110 3.893629 10 H 3.889839 3.550181 2.380891 3.425060 4.854188 11 H 3.397655 3.901941 1.099854 2.161794 4.285413 12 H 2.161724 1.099864 3.901997 3.397678 2.472908 13 H 3.346349 3.560294 2.395952 2.792510 4.026083 14 H 2.792601 2.395676 3.560941 3.346822 3.185546 15 H 2.174581 1.102283 2.674385 2.764003 3.104461 16 H 2.763872 2.674334 1.102271 2.174556 3.850455 6 7 8 9 10 6 H 0.000000 7 C 3.894006 0.000000 8 H 4.854577 1.101462 0.000000 9 C 3.419622 1.412042 2.167579 0.000000 10 H 4.183552 2.167596 2.468222 1.101447 0.000000 11 H 2.473105 3.669277 4.377261 2.534129 2.617524 12 H 4.285388 2.533832 2.617479 3.668869 4.376919 13 H 3.185602 2.167319 3.088529 1.100832 1.856476 14 H 4.026583 1.100846 1.856499 2.167340 3.088552 15 H 3.850583 2.368741 2.371646 2.931380 3.291999 16 H 3.104480 2.931810 3.292449 2.369019 2.371817 11 12 13 14 15 11 H 0.000000 12 H 4.986423 0.000000 13 H 2.562602 4.344269 0.000000 14 H 4.344754 2.562373 2.468391 0.000000 15 H 3.736243 1.851109 3.839349 3.086730 0.000000 16 H 1.851134 3.736233 3.086871 3.839797 2.112301 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4028581 3.9264538 2.4851449 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3855171774 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = 0.106919336183 A.U. after 12 cycles Convg = 0.5094D-08 -V/T = 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.48D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.65D-03 Max=2.07D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.25D-04 Max=5.69D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=1.46D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.62D-05 Max=1.01D-04 LinEq1: Iter= 6 NonCon= 51 RMS=2.25D-06 Max=1.29D-05 LinEq1: Iter= 7 NonCon= 51 RMS=1.87D-07 Max=9.76D-07 LinEq1: Iter= 8 NonCon= 7 RMS=3.25D-08 Max=2.81D-07 LinEq1: Iter= 9 NonCon= 0 RMS=5.08D-09 Max=3.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 61.07 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002931312 0.007072184 -0.003970842 2 6 0.028451609 0.007591292 -0.007050585 3 6 0.028491074 -0.007501461 -0.007058930 4 6 -0.002899250 -0.007091007 -0.003960985 5 1 -0.001013645 -0.000404694 0.001140212 6 1 -0.001012699 0.000402333 0.001140522 7 6 -0.026007458 -0.012890661 0.010745490 8 1 0.001515078 0.000717081 -0.000932026 9 6 -0.026013406 0.012809541 0.010733560 10 1 0.001516393 -0.000710965 -0.000925694 11 1 0.000419741 -0.000381110 -0.000320071 12 1 0.000427436 0.000381302 -0.000320456 13 1 0.001616035 -0.000673162 -0.000359312 14 1 0.001622237 0.000684787 -0.000357914 15 1 -0.002092602 -0.000794586 0.000748562 16 1 -0.002089232 0.000789127 0.000748469 ------------------------------------------------------------------- Cartesian Forces: Max 0.028491074 RMS 0.009046358 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 0.49872 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232705 -0.687042 -0.289554 2 6 0 -0.304838 -1.401424 0.503418 3 6 0 -0.310064 1.400573 0.503391 4 6 0 -1.235233 0.682801 -0.289616 5 1 0 -1.835680 -1.234524 -1.030636 6 1 0 -1.840187 1.227999 -1.030770 7 6 0 1.438176 -0.710968 -0.229514 8 1 0 2.063615 -1.226027 0.517733 9 6 0 1.435635 0.715710 -0.229625 10 1 0 2.059161 1.233154 0.517552 11 1 0 -0.240467 2.490410 0.367084 12 1 0 -0.231656 -2.491063 0.367295 13 1 0 1.359683 1.232002 -1.199759 14 1 0 1.364177 -1.227676 -1.199590 15 1 0 -0.102901 -1.061202 1.533089 16 1 0 -0.106871 1.061102 1.533049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414243 0.000000 3 C 2.416229 2.802002 0.000000 4 C 1.369845 2.416305 1.414212 0.000000 5 H 1.101144 2.173627 3.409469 2.141444 0.000000 6 H 2.141452 3.409530 2.173639 1.101144 2.462527 7 C 2.671663 2.012963 2.837622 3.015513 3.410871 8 H 3.436268 2.374982 3.540280 3.895874 4.195476 9 C 3.015185 2.837051 2.013409 2.671745 3.891855 10 H 3.895504 3.539731 2.375175 3.436196 4.863754 11 H 3.392920 3.894753 1.100531 2.165240 4.286427 12 H 2.165188 1.100544 3.894804 3.392950 2.471031 13 H 3.351370 3.550546 2.391066 2.804207 4.040136 14 H 2.804326 2.390824 3.551186 3.351851 3.204321 15 H 2.176805 1.103064 2.676477 2.765135 3.099233 16 H 2.765030 2.676447 1.103051 2.176791 3.851125 6 7 8 9 10 6 H 0.000000 7 C 3.892206 0.000000 8 H 4.864131 1.102196 0.000000 9 C 3.411053 1.426680 2.173303 0.000000 10 H 4.195503 2.173324 2.459185 1.102183 0.000000 11 H 2.471190 3.663685 4.375316 2.512954 2.625189 12 H 4.286418 2.512620 2.625113 3.663273 4.374953 13 H 3.204332 2.173170 3.080130 1.101584 1.854300 14 H 4.040642 1.101595 1.854296 2.173174 3.080141 15 H 3.851230 2.367351 2.398313 2.937971 3.312084 16 H 3.099259 2.938372 3.312527 2.367624 2.398443 11 12 13 14 15 11 H 0.000000 12 H 4.981480 0.000000 13 H 2.568865 4.341570 0.000000 14 H 4.342063 2.568649 2.459682 0.000000 15 H 3.740647 1.849366 3.855696 3.106053 0.000000 16 H 1.849389 3.740646 3.106160 3.856139 2.122308 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4158314 3.9617596 2.5003051 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4894148458 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = 0.101261391170 A.U. after 13 cycles Convg = 0.1973D-08 -V/T = 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.40D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.20D-02 Max=2.53D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.44D-03 Max=2.17D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.54D-04 Max=3.99D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.49D-05 Max=8.18D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.14D-05 Max=1.20D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.54D-06 Max=8.59D-06 LinEq1: Iter= 7 NonCon= 39 RMS=1.50D-07 Max=8.34D-07 LinEq1: Iter= 8 NonCon= 3 RMS=2.41D-08 Max=1.85D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.95D-09 Max=2.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003335515 0.008215411 -0.005146534 2 6 0.039589561 0.011002601 -0.010754304 3 6 0.039631929 -0.010871602 -0.010755089 4 6 -0.003302050 -0.008238191 -0.005137886 5 1 -0.001505252 -0.000616757 0.001701784 6 1 -0.001506275 0.000611807 0.001702337 7 6 -0.036729654 -0.016880440 0.015405286 8 1 0.001941398 0.001023121 -0.001217211 9 6 -0.036749413 0.016764725 0.015392747 10 1 0.001945418 -0.001015759 -0.001214562 11 1 0.000669047 -0.000549962 -0.000492521 12 1 0.000672064 0.000552229 -0.000492202 13 1 0.002019864 -0.000976986 -0.000409246 14 1 0.002020191 0.000988013 -0.000409803 15 1 -0.002681113 -0.001047989 0.000913635 16 1 -0.002680201 0.001039780 0.000913569 ------------------------------------------------------------------- Cartesian Forces: Max 0.039631929 RMS 0.012593845 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 0.74805 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233966 -0.683800 -0.291647 2 6 0 -0.288176 -1.396732 0.498671 3 6 0 -0.293385 1.395936 0.498645 4 6 0 -1.236481 0.679550 -0.291706 5 1 0 -1.843476 -1.237801 -1.021934 6 1 0 -1.847992 1.231248 -1.022065 7 6 0 1.422587 -0.717823 -0.222934 8 1 0 2.073124 -1.221079 0.512235 9 6 0 1.420037 0.722515 -0.223051 10 1 0 2.068693 1.228242 0.512064 11 1 0 -0.236813 2.487644 0.364448 12 1 0 -0.227995 -2.488285 0.364661 13 1 0 1.369108 1.227234 -1.201978 14 1 0 1.373597 -1.222859 -1.201812 15 1 0 -0.115594 -1.066093 1.537850 16 1 0 -0.119563 1.065954 1.537810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423866 0.000000 3 C 2.415483 2.792674 0.000000 4 C 1.363352 2.415559 1.423831 0.000000 5 H 1.100791 2.180931 3.413432 2.139605 0.000000 6 H 2.139614 3.413495 2.180936 1.100791 2.469053 7 C 2.657659 1.976953 2.816596 3.004667 3.402345 8 H 3.445539 2.367863 3.528360 3.900282 4.206390 9 C 3.004357 2.816041 1.977411 2.657753 3.889933 10 H 3.899924 3.527818 2.368061 3.445473 4.872329 11 H 3.388633 3.887034 1.101379 2.167736 4.287466 12 H 2.167691 1.101394 3.887082 3.388664 2.469036 13 H 3.355108 3.538926 2.384211 2.813832 4.053334 14 H 2.813959 2.383980 3.539558 3.355586 3.222132 15 H 2.178064 1.104083 2.678273 2.766032 3.093147 16 H 2.765944 2.678257 1.104069 2.178060 3.851163 6 7 8 9 10 6 H 0.000000 7 C 3.890267 0.000000 8 H 4.872693 1.103150 0.000000 9 C 3.402535 1.440341 2.178240 0.000000 10 H 4.206421 2.178266 2.449326 1.103135 0.000000 11 H 2.469179 3.657000 4.371760 2.491182 2.631205 12 H 4.287462 2.490828 2.631110 3.656591 4.371393 13 H 3.222129 2.178218 3.070570 1.102558 1.851313 14 H 4.053836 1.102571 1.851297 2.178213 3.070574 15 H 3.851253 2.363822 2.422064 2.942457 3.329763 16 H 3.093178 2.942840 3.330196 2.364096 2.422181 11 12 13 14 15 11 H 0.000000 12 H 4.975937 0.000000 13 H 2.573190 4.337070 0.000000 14 H 4.337560 2.572982 2.450097 0.000000 15 H 3.744411 1.847061 3.869154 3.122180 0.000000 16 H 1.847087 3.744416 3.122274 3.869589 2.132051 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4306811 3.9997248 2.5161652 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6170557454 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = 0.940536914977E-01 A.U. after 12 cycles Convg = 0.7355D-08 -V/T = 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.22D-01 Max=3.45D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.95D-02 Max=2.35D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.31D-03 Max=2.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=3.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.00D-05 Max=8.58D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.89D-06 Max=9.53D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.24D-06 Max=8.13D-06 LinEq1: Iter= 7 NonCon= 25 RMS=1.35D-07 Max=8.19D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.87D-08 Max=1.17D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.99D-09 Max=1.85D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 58.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002973816 0.007896369 -0.005620448 2 6 0.047511247 0.013886415 -0.014134371 3 6 0.047558288 -0.013726524 -0.014130907 4 6 -0.002943782 -0.007918793 -0.005612232 5 1 -0.001873873 -0.000793115 0.002188643 6 1 -0.001876235 0.000786407 0.002189286 7 6 -0.044823266 -0.018803309 0.019086015 8 1 0.001998647 0.001284848 -0.001370176 9 6 -0.044848809 0.018660340 0.019073053 10 1 0.002005080 -0.001277250 -0.001368681 11 1 0.000957554 -0.000717152 -0.000671769 12 1 0.000957903 0.000720322 -0.000671144 13 1 0.002063037 -0.001237059 -0.000298115 14 1 0.002059994 0.001247730 -0.000298177 15 1 -0.002885570 -0.001186753 0.000819343 16 1 -0.002886397 0.001177525 0.000819684 ------------------------------------------------------------------- Cartesian Forces: Max 0.047558288 RMS 0.015155506 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 0.99738 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234839 -0.681267 -0.293525 2 6 0 -0.271505 -1.391763 0.493474 3 6 0 -0.276698 1.391023 0.493450 4 6 0 -1.237345 0.677010 -0.293581 5 1 0 -1.851467 -1.241271 -1.012595 6 1 0 -1.855994 1.234690 -1.012723 7 6 0 1.406713 -0.724144 -0.216133 8 1 0 2.081006 -1.215817 0.507040 9 6 0 1.404154 0.728786 -0.216254 10 1 0 2.076602 1.223010 0.506873 11 1 0 -0.232447 2.484574 0.361445 12 1 0 -0.223631 -2.485200 0.361660 13 1 0 1.376927 1.222126 -1.203181 14 1 0 1.381399 -1.217712 -1.203014 15 1 0 -0.126847 -1.070730 1.541170 16 1 0 -0.130821 1.070555 1.541132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432544 0.000000 3 C 2.414902 2.782791 0.000000 4 C 1.358280 2.414979 1.432507 0.000000 5 H 1.100408 2.187961 3.417169 2.138675 0.000000 6 H 2.138685 3.417234 2.187961 1.100408 2.475965 7 C 2.643033 1.940534 2.794873 2.993371 3.393745 8 H 3.452748 2.359120 3.514906 3.903235 4.215956 9 C 2.993076 2.794329 1.941005 2.643138 3.887719 10 H 3.902890 3.514374 2.359328 3.452693 4.879671 11 H 3.384719 3.878781 1.102377 2.169370 4.288489 12 H 2.169328 1.102394 3.878826 3.384750 2.466939 13 H 3.357335 3.525391 2.375196 2.821159 4.065363 14 H 2.821284 2.374965 3.526014 3.357806 3.238555 15 H 2.178401 1.105285 2.679628 2.766607 3.086278 16 H 2.766532 2.679624 1.105268 2.178404 3.850543 6 7 8 9 10 6 H 0.000000 7 C 3.888038 0.000000 8 H 4.880024 1.104261 0.000000 9 C 3.393946 1.452933 2.182375 0.000000 10 H 4.215996 2.182406 2.438830 1.104244 0.000000 11 H 2.467074 3.649152 4.366480 2.468803 2.635223 12 H 4.288487 2.468437 2.635113 3.648750 4.366117 13 H 3.238551 2.182457 3.060090 1.103698 1.847655 14 H 4.065858 1.103713 1.847631 2.182445 3.060088 15 H 3.850621 2.357974 2.442352 2.944616 3.344578 16 H 3.086314 2.944985 3.344999 2.358253 2.442468 11 12 13 14 15 11 H 0.000000 12 H 4.969782 0.000000 13 H 2.575249 4.330679 0.000000 14 H 4.331160 2.575044 2.439842 0.000000 15 H 3.747411 1.844271 3.879431 3.134797 0.000000 16 H 1.844299 3.747420 3.134889 3.879859 2.141288 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4476233 4.0405709 2.5328385 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7706000470 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = 0.857604420130E-01 A.U. after 12 cycles Convg = 0.4281D-08 -V/T = 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.08D-01 Max=3.36D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.75D-02 Max=2.21D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.22D-03 Max=2.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.60D-04 Max=2.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.43D-05 Max=6.32D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.23D-06 Max=7.07D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.11D-06 Max=7.43D-06 LinEq1: Iter= 7 NonCon= 19 RMS=1.33D-07 Max=6.51D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.46D-08 Max=7.45D-08 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=1.51D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 57.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002129664 0.006861813 -0.005606579 2 6 0.052946084 0.016284305 -0.017173215 3 6 0.052998770 -0.016105124 -0.017167089 4 6 -0.002105287 -0.006881712 -0.005598637 5 1 -0.002123551 -0.000932098 0.002598350 6 1 -0.002126904 0.000924204 0.002599051 7 6 -0.050824056 -0.019274348 0.021950977 8 1 0.001795090 0.001486181 -0.001402928 9 6 -0.050851062 0.019111610 0.021937936 10 1 0.001803196 -0.001479387 -0.001402120 11 1 0.001263657 -0.000872144 -0.000849447 12 1 0.001262160 0.000876251 -0.000848661 13 1 0.001851658 -0.001441402 -0.000095355 14 1 0.001846308 0.001450938 -0.000095009 15 1 -0.002802209 -0.001228945 0.000576027 16 1 -0.002804190 0.001219859 0.000576697 ------------------------------------------------------------------- Cartesian Forces: Max 0.052998770 RMS 0.016978516 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 1.24670 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235337 -0.679321 -0.295189 2 6 0 -0.254875 -1.386546 0.487848 3 6 0 -0.260051 1.385863 0.487825 4 6 0 -1.237836 0.675059 -0.295243 5 1 0 -1.859503 -1.244890 -1.002687 6 1 0 -1.864044 1.238279 -1.002813 7 6 0 1.390604 -0.729932 -0.209137 8 1 0 2.087143 -1.210346 0.502293 9 6 0 1.388037 0.734523 -0.209262 10 1 0 2.082770 1.217562 0.502128 11 1 0 -0.227349 2.481222 0.358068 12 1 0 -0.218541 -2.481832 0.358287 13 1 0 1.383027 1.216778 -1.203413 14 1 0 1.387478 -1.212332 -1.203245 15 1 0 -0.136507 -1.075028 1.543109 16 1 0 -0.140490 1.074821 1.543074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440354 0.000000 3 C 2.414390 2.772413 0.000000 4 C 1.354382 2.414468 1.440313 0.000000 5 H 1.100003 2.194674 3.420634 2.138493 0.000000 6 H 2.138503 3.420701 2.194670 1.100004 2.483173 7 C 2.627837 1.903820 2.772545 2.981629 3.384981 8 H 3.457866 2.348681 3.499975 3.904651 4.224000 9 C 2.981347 2.772013 1.904303 2.627954 3.885115 10 H 3.904320 3.499452 2.348902 3.457822 4.885658 11 H 3.381097 3.870043 1.103503 2.170283 4.289464 12 H 2.170242 1.103521 3.870086 3.381127 2.464758 13 H 3.357960 3.510041 2.364019 2.826156 4.076041 14 H 2.826274 2.363783 3.510653 3.358420 3.253332 15 H 2.177923 1.106630 2.680461 2.766815 3.078742 16 H 2.766752 2.680469 1.106613 2.177932 3.849282 6 7 8 9 10 6 H 0.000000 7 C 3.885422 0.000000 8 H 4.885998 1.105485 0.000000 9 C 3.385192 1.464457 2.185766 0.000000 10 H 4.224052 2.185801 2.427911 1.105466 0.000000 11 H 2.464889 3.640193 4.359512 2.445873 2.637090 12 H 4.289464 2.445500 2.636967 3.639800 4.359155 13 H 3.253333 2.185938 3.048958 1.104958 1.843505 14 H 4.076525 1.104975 1.843473 2.185920 3.048952 15 H 3.849349 2.349793 2.458908 2.944404 3.356308 16 H 3.078782 2.944762 3.356718 2.350080 2.459030 11 12 13 14 15 11 H 0.000000 12 H 4.963062 0.000000 13 H 2.574948 4.322459 0.000000 14 H 4.322928 2.574744 2.429115 0.000000 15 H 3.749599 1.841095 3.886483 3.143858 0.000000 16 H 1.841127 3.749612 3.143954 3.886904 2.149852 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4666948 4.0843055 2.5503468 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9501977285 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = 0.767043691295E-01 A.U. after 12 cycles Convg = 0.2397D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.99D-01 Max=3.30D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.58D-02 Max=2.11D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.13D-03 Max=2.23D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.66D-04 Max=1.94D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.75D-05 Max=4.74D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.31D-06 Max=5.14D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.06D-06 Max=6.58D-06 LinEq1: Iter= 7 NonCon= 15 RMS=1.25D-07 Max=6.39D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=4.78D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.68D-09 Max=1.11D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 55.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001068697 0.005654479 -0.005321334 2 6 0.056619943 0.018228281 -0.019842767 3 6 0.056679381 -0.018036874 -0.019835463 4 6 -0.001050148 -0.005670853 -0.005313552 5 1 -0.002275680 -0.001037839 0.002939983 6 1 -0.002279776 0.001029194 0.002940741 7 6 -0.055256140 -0.018913915 0.024173736 8 1 0.001440392 0.001628590 -0.001344600 9 6 -0.055283428 0.018737387 0.024161385 10 1 0.001449587 -0.001623167 -0.001344243 11 1 0.001562603 -0.001006405 -0.001017474 12 1 0.001559757 0.001011422 -0.001016604 13 1 0.001494301 -0.001592599 0.000140412 14 1 0.001487359 0.001600553 0.000141019 15 1 -0.002538391 -0.001205151 0.000268941 16 1 -0.002541061 0.001196897 0.000269818 ------------------------------------------------------------------- Cartesian Forces: Max 0.056679381 RMS 0.018285877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 1.49603 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235489 -0.677835 -0.296653 2 6 0 -0.238325 -1.381124 0.481832 3 6 0 -0.243483 1.380496 0.481811 4 6 0 -1.237984 0.673568 -0.296705 5 1 0 -1.867470 -1.248617 -0.992276 6 1 0 -1.872026 1.241975 -0.992399 7 6 0 1.374318 -0.735222 -0.201977 8 1 0 2.091552 -1.204761 0.498087 9 6 0 1.371743 0.739760 -0.202105 10 1 0 2.087212 1.211994 0.497923 11 1 0 -0.221562 2.477634 0.354336 12 1 0 -0.212765 -2.478225 0.354558 13 1 0 1.387437 1.211272 -1.202778 14 1 0 1.391862 -1.206802 -1.202608 15 1 0 -0.144548 -1.078950 1.543798 16 1 0 -0.148539 1.078717 1.543766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447408 0.000000 3 C 2.413879 2.761625 0.000000 4 C 1.351405 2.413958 1.447366 0.000000 5 H 1.099583 2.201060 3.423815 2.138894 0.000000 6 H 2.138904 3.423884 2.201053 1.099584 2.490597 7 C 2.612154 1.866923 2.749747 2.969475 3.375994 8 H 3.460993 2.336600 3.483707 3.904565 4.230481 9 C 2.969204 2.749225 1.867415 2.612280 3.882077 10 H 3.904247 3.483194 2.336834 3.460963 4.890277 11 H 3.377694 3.860900 1.104736 2.170627 4.290376 12 H 2.170587 1.104755 3.860941 3.377723 2.462508 13 H 3.357011 3.493069 2.350825 2.828945 4.085314 14 H 2.829052 2.350582 3.493670 3.357460 3.266379 15 H 2.176765 1.108095 2.680761 2.766654 3.070655 16 H 2.766600 2.680780 1.108076 2.176779 3.847429 6 7 8 9 10 6 H 0.000000 7 C 3.882373 0.000000 8 H 4.890605 1.106789 0.000000 9 C 3.376214 1.474985 2.188506 0.000000 10 H 4.230546 2.188545 2.416759 1.106769 0.000000 11 H 2.462636 3.630256 4.350999 2.422488 2.636834 12 H 4.290376 2.422111 2.636700 3.629872 4.350651 13 H 3.266389 2.188747 3.037423 1.106308 1.839040 14 H 4.085788 1.106326 1.839004 2.188725 3.037414 15 H 3.847488 2.339408 2.471737 2.941941 3.364971 16 H 3.070698 2.942292 3.365371 2.339704 2.471868 11 12 13 14 15 11 H 0.000000 12 H 4.955866 0.000000 13 H 2.572382 4.312578 0.000000 14 H 4.313035 2.572180 2.418078 0.000000 15 H 3.751005 1.837639 3.890472 3.149547 0.000000 16 H 1.837674 3.751023 3.149650 3.890886 2.157670 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4877896 4.1307814 2.5686401 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1544514518 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = 0.671092426275E-01 A.U. after 11 cycles Convg = 0.6069D-08 -V/T = 1.0031 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.92D-01 Max=3.25D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.45D-02 Max=2.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.04D-03 Max=2.18D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.67D-04 Max=2.03D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.80D-05 Max=4.76D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.96D-06 Max=4.75D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.91D-07 Max=5.98D-06 LinEq1: Iter= 7 NonCon= 13 RMS=1.16D-07 Max=6.24D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.11D-08 Max=3.90D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.14D-09 Max=4.62D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039528 0.004535821 -0.004904894 2 6 0.058975102 0.019729831 -0.022105774 3 6 0.059042997 -0.019531967 -0.022098982 4 6 0.000053087 -0.004548382 -0.004897187 5 1 -0.002352079 -0.001115645 0.003223447 6 1 -0.002356720 0.001106579 0.003224275 7 6 -0.058431137 -0.018113704 0.025854409 8 1 0.001015698 0.001720538 -0.001224617 9 6 -0.058459809 0.017928666 0.025843895 10 1 0.001025494 -0.001716714 -0.001224559 11 1 0.001835495 -0.001115213 -0.001170548 12 1 0.001831631 0.001121026 -0.001169630 13 1 0.001073366 -0.001699589 0.000372890 14 1 0.001065384 0.001705810 0.000373607 15 1 -0.002177520 -0.001142517 -0.000048640 16 1 -0.002180517 0.001135458 -0.000047691 ------------------------------------------------------------------- Cartesian Forces: Max 0.059042997 RMS 0.019201042 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 1.74536 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.235333 -0.676695 -0.297939 2 6 0 -0.221885 -1.375544 0.475473 3 6 0 -0.227023 1.374971 0.475455 4 6 0 -1.237824 0.672426 -0.297989 5 1 0 -1.875299 -1.252425 -0.981399 6 1 0 -1.879870 1.245753 -0.981520 7 6 0 1.357906 -0.740064 -0.194683 8 1 0 2.094341 -1.199129 0.494468 9 6 0 1.355324 0.744551 -0.194814 10 1 0 2.090032 1.206373 0.494303 11 1 0 -0.215151 2.473857 0.350267 12 1 0 -0.206369 -2.474428 0.350493 13 1 0 1.390276 1.205659 -1.201400 14 1 0 1.394675 -1.201170 -1.201227 15 1 0 -0.151038 -1.082503 1.543394 16 1 0 -0.155039 1.082249 1.543365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453833 0.000000 3 C 2.413330 2.750519 0.000000 4 C 1.349123 2.413411 1.453789 0.000000 5 H 1.099154 2.207128 3.426725 2.139737 0.000000 6 H 2.139747 3.426797 2.207119 1.099155 2.498182 7 C 2.596068 1.829941 2.726620 2.956961 3.366757 8 H 3.462307 2.323012 3.466278 3.903080 4.235453 9 C 2.956700 2.726109 1.830440 2.596202 3.878602 10 H 3.902774 3.465777 2.323258 3.462291 4.893591 11 H 3.374452 3.851442 1.106058 2.170542 4.291224 12 H 2.170501 1.106078 3.851483 3.374481 2.460194 13 H 3.354597 3.474705 2.335843 2.829735 4.093233 14 H 2.829831 2.335593 3.475294 3.355034 3.277755 15 H 2.175059 1.109661 2.680568 2.766147 3.062112 16 H 2.766102 2.680598 1.109640 2.175077 3.845053 6 7 8 9 10 6 H 0.000000 7 C 3.878889 0.000000 8 H 4.893909 1.108154 0.000000 9 C 3.366985 1.484617 2.190696 0.000000 10 H 4.235532 2.190736 2.405506 1.108133 0.000000 11 H 2.460323 3.619499 4.341126 2.398751 2.634603 12 H 4.291225 2.398373 2.634460 3.619125 4.340787 13 H 3.277776 2.190973 3.025670 1.107726 1.834412 14 H 4.093696 1.107746 1.834372 2.190947 3.025659 15 H 3.845104 2.327034 2.481043 2.937451 3.370747 16 H 3.062159 2.937795 3.371140 2.327338 2.481186 11 12 13 14 15 11 H 0.000000 12 H 4.948293 0.000000 13 H 2.567761 4.301242 0.000000 14 H 4.301686 2.567559 2.406833 0.000000 15 H 3.751714 1.833993 3.891687 3.152182 0.000000 16 H 1.834031 3.751737 3.152295 3.892095 2.164756 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5107293 4.1797749 2.5876284 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3812009224 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = 0.571539769242E-01 A.U. after 11 cycles Convg = 0.4086D-08 -V/T = 1.0027 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.86D-01 Max=3.22D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.35D-02 Max=1.91D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.96D-03 Max=2.13D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.63D-04 Max=2.00D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.70D-05 Max=4.63D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.54D-06 Max=4.37D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.19D-07 Max=5.47D-06 LinEq1: Iter= 7 NonCon= 13 RMS=1.08D-07 Max=5.91D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-08 Max=3.70D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.06D-09 Max=4.32D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 53.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001100057 0.003591194 -0.004433690 2 6 0.060181194 0.020767879 -0.023904669 3 6 0.060259888 -0.020569077 -0.023900385 4 6 0.001109843 -0.003600049 -0.004426005 5 1 -0.002370360 -0.001170114 0.003455886 6 1 -0.002375371 0.001160892 0.003456813 7 6 -0.060445647 -0.017060630 0.027015195 8 1 0.000575306 0.001771047 -0.001066327 9 6 -0.060478324 0.016872436 0.027008024 10 1 0.000585287 -0.001768818 -0.001066460 11 1 0.002069759 -0.001195266 -0.001305738 12 1 0.002065098 0.001201686 -0.001304778 13 1 0.000644371 -0.001771304 0.000581479 14 1 0.000635798 0.001775855 0.000582160 15 1 -0.001776933 -0.001061169 -0.000346191 16 1 -0.001779967 0.001055439 -0.000345314 ------------------------------------------------------------------- Cartesian Forces: Max 0.060478324 RMS 0.019760249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 1.99471 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234904 -0.675814 -0.299069 2 6 0 -0.205575 -1.369850 0.468817 3 6 0 -0.210690 1.369331 0.468799 4 6 0 -1.237393 0.671542 -0.299117 5 1 0 -1.882967 -1.256306 -0.970054 6 1 0 -1.887555 1.249603 -0.970171 7 6 0 1.341414 -0.744507 -0.187283 8 1 0 2.095660 -1.193482 0.491442 9 6 0 1.338821 0.748943 -0.187415 10 1 0 2.091383 1.200731 0.491277 11 1 0 -0.208180 2.469939 0.345872 12 1 0 -0.199414 -2.470489 0.346100 13 1 0 1.391715 1.199955 -1.199401 14 1 0 1.396086 -1.195454 -1.199226 15 1 0 -0.156108 -1.085729 1.542056 16 1 0 -0.160119 1.085458 1.542030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459744 0.000000 3 C 2.412727 2.739186 0.000000 4 C 1.347358 2.412810 1.459699 0.000000 5 H 1.098716 2.212891 3.429399 2.140916 0.000000 6 H 2.140926 3.429472 2.212882 1.098718 2.505913 7 C 2.579656 1.792957 2.703290 2.944137 3.357275 8 H 3.462014 2.308094 3.447865 3.900325 4.239031 9 C 2.943885 2.702792 1.793455 2.579796 3.874721 10 H 3.900032 3.447377 2.308348 3.462010 4.895710 11 H 3.371330 3.841758 1.107454 2.170143 4.292024 12 H 2.170101 1.107476 3.841796 3.371359 2.457815 13 H 3.350855 3.455167 2.319327 2.828770 4.099921 14 H 2.828854 2.319073 3.455742 3.351281 3.287614 15 H 2.172918 1.111312 2.679959 2.765338 3.053168 16 H 2.765300 2.679998 1.111290 2.172939 3.842217 6 7 8 9 10 6 H 0.000000 7 C 3.875001 0.000000 8 H 4.896017 1.109565 0.000000 9 C 3.357510 1.493452 2.192411 0.000000 10 H 4.239124 2.192453 2.394217 1.109542 0.000000 11 H 2.457944 3.608068 4.330072 2.374749 2.630593 12 H 4.292025 2.374375 2.630443 3.607706 4.329743 13 H 3.287647 2.192680 3.013806 1.109200 1.829734 14 H 4.100374 1.109221 1.829691 2.192652 3.013792 15 H 3.842261 2.312924 2.487139 2.931195 3.373907 16 H 3.053217 2.931535 3.374291 2.313232 2.487294 11 12 13 14 15 11 H 0.000000 12 H 4.940435 0.000000 13 H 2.561326 4.288638 0.000000 14 H 4.289068 2.561126 2.395413 0.000000 15 H 3.751845 1.830232 3.890462 3.152138 0.000000 16 H 1.830271 3.751873 3.152260 3.890864 2.171190 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5353212 4.2310481 2.6072091 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6281578828 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = 0.470142214699E-01 A.U. after 11 cycles Convg = 0.2953D-08 -V/T = 1.0022 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.82D-01 Max=3.20D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.26D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.07D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.57D-04 Max=1.88D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.54D-05 Max=4.44D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.14D-06 Max=4.02D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.51D-07 Max=4.97D-06 LinEq1: Iter= 7 NonCon= 3 RMS=1.01D-07 Max=5.18D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.68D-09 Max=3.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 52.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002060083 0.002823354 -0.003944671 2 6 0.060202565 0.021283084 -0.025154978 3 6 0.060294729 -0.021089271 -0.025155437 4 6 0.002067421 -0.002828841 -0.003936977 5 1 -0.002343402 -0.001204122 0.003640826 6 1 -0.002348614 0.001194964 0.003641887 7 6 -0.061222977 -0.015803318 0.027614205 8 1 0.000154601 0.001786790 -0.000885980 9 6 -0.061263018 0.015617891 0.027612110 10 1 0.000164386 -0.001785992 -0.000886221 11 1 0.002256994 -0.001242851 -0.001421552 12 1 0.002251696 0.001249632 -0.001420536 13 1 0.000242571 -0.001813870 0.000754359 14 1 0.000233793 0.001816961 0.000754859 15 1 -0.001373995 -0.000974834 -0.000606274 16 1 -0.001376832 0.000970422 -0.000605619 ------------------------------------------------------------------- Cartesian Forces: Max 0.061263018 RMS 0.019936706 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 2.24406 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234230 -0.675121 -0.300066 2 6 0 -0.189411 -1.364087 0.461898 3 6 0 -0.194499 1.363619 0.461879 4 6 0 -1.236717 0.670849 -0.300112 5 1 0 -1.890500 -1.260271 -0.958179 6 1 0 -1.895106 1.253539 -0.958292 7 6 0 1.324873 -0.748588 -0.179794 8 1 0 2.095670 -1.187818 0.488998 9 6 0 1.322269 0.752975 -0.179925 10 1 0 2.091424 1.195068 0.488832 11 1 0 -0.200683 2.465918 0.341131 12 1 0 -0.191934 -2.466446 0.341363 13 1 0 1.391933 1.194142 -1.196889 14 1 0 1.396276 -1.189633 -1.196713 15 1 0 -0.159917 -1.088692 1.539924 16 1 0 -0.163936 1.088410 1.539899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465234 0.000000 3 C 2.412066 2.727711 0.000000 4 C 1.345972 2.412151 1.465189 0.000000 5 H 1.098272 2.218356 3.431877 2.142360 0.000000 6 H 2.142370 3.431953 2.218348 1.098273 2.513814 7 C 2.562981 1.756037 2.679861 2.931045 3.347585 8 H 3.460306 2.292030 3.428621 3.896427 4.241359 9 C 2.930799 2.679378 1.756526 2.563123 3.870494 10 H 3.896145 3.428150 2.292287 3.460313 4.896759 11 H 3.368305 3.831925 1.108910 2.169523 4.292804 12 H 2.169482 1.108932 3.831961 3.368334 2.455360 13 H 3.345918 3.434641 2.301522 2.826278 4.105544 14 H 2.826351 2.301267 3.435199 3.346332 3.296177 15 H 2.170427 1.113037 2.679031 2.764275 3.043826 16 H 2.764244 2.679081 1.113015 2.170451 3.838973 6 7 8 9 10 6 H 0.000000 7 C 3.870767 0.000000 8 H 4.897057 1.111006 0.000000 9 C 3.347823 1.501566 2.193693 0.000000 10 H 4.241463 2.193733 2.382890 1.110983 0.000000 11 H 2.455490 3.596072 4.317973 2.350543 2.625001 12 H 4.292806 2.350179 2.624846 3.595723 4.317656 13 H 3.296222 2.193896 3.001866 1.110719 1.825088 14 H 4.105986 1.110740 1.825043 2.193869 3.001849 15 H 3.839012 2.297325 2.490370 2.923439 3.374743 16 H 3.043875 2.923775 3.375119 2.297633 2.490535 11 12 13 14 15 11 H 0.000000 12 H 4.932371 0.000000 13 H 2.553301 4.274898 0.000000 14 H 4.275312 2.553104 2.383779 0.000000 15 H 3.751536 1.826412 3.887122 3.149779 0.000000 16 H 1.826451 3.751569 3.149908 3.887517 2.177106 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5613954 4.2843874 2.6272824 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8933133875 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = 0.368907282978E-01 A.U. after 11 cycles Convg = 0.2355D-08 -V/T = 1.0017 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.78D-01 Max=3.18D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.19D-02 Max=1.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.83D-03 Max=2.02D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=1.73D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.34D-05 Max=4.23D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.80D-06 Max=3.66D-05 LinEq1: Iter= 6 NonCon= 49 RMS=7.88D-07 Max=4.43D-06 LinEq1: Iter= 7 NonCon= 3 RMS=9.44D-08 Max=4.25D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.16D-09 Max=3.84D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 51.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002885272 0.002205274 -0.003452688 2 6 0.058861904 0.021179280 -0.025745336 3 6 0.058969805 -0.020997056 -0.025752769 4 6 0.002891498 -0.002207879 -0.003444985 5 1 -0.002280005 -0.001218253 0.003777851 6 1 -0.002285233 0.001209357 0.003779088 7 6 -0.060557957 -0.014307104 0.027561342 8 1 -0.000222342 0.001770876 -0.000693758 9 6 -0.060608538 0.014131139 0.027566006 10 1 -0.000213120 -0.001771224 -0.000694042 11 1 0.002390435 -0.001252795 -0.001517016 12 1 0.002384624 0.001259648 -0.001515922 13 1 -0.000109736 -0.001829539 0.000883589 14 1 -0.000118372 0.001831482 0.000883767 15 1 -0.000992900 -0.000892674 -0.000817701 16 1 -0.000995336 0.000889468 -0.000817427 ------------------------------------------------------------------- Cartesian Forces: Max 0.060608538 RMS 0.019660660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0004680070 Current lowest Hessian eigenvalue = 0.0020902310 Pt 10 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 2.49342 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233331 -0.674568 -0.300952 2 6 0 -0.173412 -1.358299 0.454741 3 6 0 -0.178467 1.357879 0.454719 4 6 0 -1.235816 0.670295 -0.300995 5 1 0 -1.897973 -1.264354 -0.945634 6 1 0 -1.902595 1.257594 -0.945743 7 6 0 1.308315 -0.752323 -0.172227 8 1 0 2.094518 -1.182106 0.487126 9 6 0 1.305695 0.756662 -0.172356 10 1 0 2.090301 1.189354 0.486959 11 1 0 -0.192651 2.461829 0.335988 12 1 0 -0.183922 -2.462335 0.336223 13 1 0 1.391093 1.188168 -1.193951 14 1 0 1.395408 -1.183655 -1.193775 15 1 0 -0.162624 -1.091483 1.537108 16 1 0 -0.166650 1.091192 1.537083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470370 0.000000 3 C 2.411351 2.716182 0.000000 4 C 1.344865 2.411438 1.470327 0.000000 5 H 1.097821 2.223508 3.434209 2.144033 0.000000 6 H 2.144043 3.434287 2.223503 1.097822 2.521952 7 C 2.546091 1.719247 2.656414 2.917709 3.337756 8 H 3.457346 2.274994 3.408671 3.891485 4.242588 9 C 2.917466 2.655950 1.719716 2.546230 3.866000 10 H 3.891213 3.408221 2.275247 3.457362 4.896870 11 H 3.365367 3.822022 1.110407 2.168764 4.293614 12 H 2.168724 1.110429 3.822055 3.365397 2.452812 13 H 3.339885 3.413262 2.282637 2.822449 4.110290 14 H 2.822512 2.282389 3.413797 3.340288 3.303701 15 H 2.167648 1.114821 2.677908 2.763011 3.034028 16 H 2.762985 2.677968 1.114798 2.167672 3.835356 6 7 8 9 10 6 H 0.000000 7 C 3.866269 0.000000 8 H 4.897159 1.112464 0.000000 9 C 3.337992 1.508987 2.194535 0.000000 10 H 4.242701 2.194570 2.371465 1.112441 0.000000 11 H 2.452943 3.583567 4.304910 2.326165 2.617986 12 H 4.293616 2.325819 2.617832 3.583232 4.304607 13 H 3.303757 2.194602 2.989821 1.112271 1.820537 14 H 4.110722 1.112292 1.820491 2.194579 2.989802 15 H 3.835389 2.280464 2.491057 2.914424 3.373530 16 H 3.034077 2.914757 3.373896 2.280766 2.491229 11 12 13 14 15 11 H 0.000000 12 H 4.924171 0.000000 13 H 2.543849 4.260080 0.000000 14 H 4.260476 2.543659 2.371827 0.000000 15 H 3.750949 1.822584 3.881950 3.145422 0.000000 16 H 1.822623 3.750988 3.145555 3.882337 2.182679 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5888250 4.3396250 2.6477591 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1751510744 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = 0.270274918361E-01 A.U. after 10 cycles Convg = 0.7792D-08 -V/T = 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.76D-01 Max=3.17D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.14D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.78D-03 Max=1.97D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=1.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.15D-05 Max=4.02D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.51D-06 Max=3.23D-05 LinEq1: Iter= 6 NonCon= 48 RMS=7.33D-07 Max=3.77D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.81D-08 Max=3.90D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.73D-09 Max=3.87D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003544422 0.001704125 -0.002960394 2 6 0.055892837 0.020329882 -0.025542395 3 6 0.056017188 -0.020166412 -0.025558581 4 6 0.003550853 -0.001704466 -0.002952722 5 1 -0.002185638 -0.001210309 0.003862074 6 1 -0.002190669 0.001201867 0.003863530 7 6 -0.058157374 -0.012493961 0.026733254 8 1 -0.000536931 0.001722422 -0.000495520 9 6 -0.058220283 0.012334779 0.026745866 10 1 -0.000528627 -0.001723535 -0.000495790 11 1 0.002462556 -0.001218004 -0.001590863 12 1 0.002456349 0.001224616 -0.001589662 13 1 -0.000397029 -0.001816354 0.000962217 14 1 -0.000405198 0.001817534 0.000961947 15 1 -0.000650295 -0.000821230 -0.000971354 16 1 -0.000652159 0.000819045 -0.000971608 ------------------------------------------------------------------- Cartesian Forces: Max 0.058220283 RMS 0.018835083 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 2.74278 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.232212 -0.674117 -0.301743 2 6 0 -0.157604 -1.352539 0.447350 3 6 0 -0.162621 1.352164 0.447321 4 6 0 -1.234695 0.669844 -0.301784 5 1 0 -1.905520 -1.268615 -0.932167 6 1 0 -1.910160 1.261825 -0.932270 7 6 0 1.291769 -0.755692 -0.164581 8 1 0 2.092320 -1.176285 0.485834 9 6 0 1.289129 0.759989 -0.164706 10 1 0 2.088129 1.183529 0.485666 11 1 0 -0.184012 2.457710 0.330322 12 1 0 -0.175306 -2.458194 0.330562 13 1 0 1.389329 1.181944 -1.190653 14 1 0 1.393617 -1.177427 -1.190479 15 1 0 -0.164378 -1.094221 1.533685 16 1 0 -0.168409 1.093923 1.533659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475188 0.000000 3 C 2.410588 2.704708 0.000000 4 C 1.343963 2.410676 1.475148 0.000000 5 H 1.097363 2.228299 3.436446 2.145928 0.000000 6 H 2.145938 3.436525 2.228301 1.097364 2.530444 7 C 2.529021 1.682667 2.633009 2.904135 3.327902 8 H 3.453254 2.257145 3.388111 3.885558 4.242873 9 C 2.903893 2.632570 1.683100 2.529151 3.861348 10 H 3.885296 3.387688 2.257385 3.453276 4.896171 11 H 3.362524 3.812138 1.111926 2.167939 4.294527 12 H 2.167900 1.111946 3.812167 3.362557 2.450148 13 H 3.332806 3.391115 2.262849 2.817417 4.114375 14 H 2.817472 2.262617 3.391621 3.333198 3.310490 15 H 2.164614 1.116646 2.676750 2.761603 3.023643 16 H 2.761583 2.676819 1.116625 2.164639 3.831375 6 7 8 9 10 6 H 0.000000 7 C 3.861615 0.000000 8 H 4.896452 1.113921 0.000000 9 C 3.328129 1.515683 2.194874 0.000000 10 H 4.242993 2.194901 2.359818 1.113900 0.000000 11 H 2.450279 3.570549 4.290897 2.301620 2.609655 12 H 4.294532 2.301301 2.609507 3.570232 4.290611 13 H 3.310554 2.194715 2.977591 1.113846 1.816142 14 H 4.114798 1.113866 1.816098 2.194700 2.977570 15 H 3.831402 2.262537 2.489460 2.904360 3.370501 16 H 3.023688 2.904689 3.370857 2.262823 2.489635 11 12 13 14 15 11 H 0.000000 12 H 4.915912 0.000000 13 H 2.533051 4.244147 0.000000 14 H 4.244522 2.532874 2.359375 0.000000 15 H 3.750291 1.818803 3.875171 3.139321 0.000000 16 H 1.818839 3.750336 3.139453 3.875549 2.188147 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6175343 4.3966470 2.6685574 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4727101653 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = 0.177219855276E-01 A.U. after 10 cycles Convg = 0.9552D-08 -V/T = 1.0008 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.16D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.10D-02 Max=1.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.74D-03 Max=1.93D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.36D-04 Max=1.40D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.96D-05 Max=3.82D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.27D-06 Max=2.57D-05 LinEq1: Iter= 6 NonCon= 43 RMS=6.84D-07 Max=2.81D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.22D-08 Max=3.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.33D-09 Max=3.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003998593 0.001289827 -0.002462700 2 6 0.050986796 0.018588127 -0.024399594 3 6 0.051125142 -0.018450632 -0.024425192 4 6 0.004006480 -0.001288687 -0.002455158 5 1 -0.002062884 -0.001174534 0.003882846 6 1 -0.002067455 0.001166740 0.003884553 7 6 -0.053677856 -0.010274595 0.024988080 8 1 -0.000771915 0.001636287 -0.000294780 9 6 -0.053751973 0.010139656 0.025008694 10 1 -0.000764860 -0.001637699 -0.000294977 11 1 0.002462688 -0.001129385 -0.001640716 12 1 0.002456245 0.001135446 -0.001639382 13 1 -0.000605628 -0.001767829 0.000982877 14 1 -0.000613034 0.001768687 0.000982080 15 1 -0.000359594 -0.000766204 -0.001057872 16 1 -0.000360745 0.000764794 -0.001058760 ------------------------------------------------------------------- Cartesian Forces: Max 0.053751973 RMS 0.017349570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 2.99214 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230863 -0.673741 -0.302453 2 6 0 -0.142039 -1.346888 0.439704 3 6 0 -0.147010 1.346552 0.439666 4 6 0 -1.233344 0.669469 -0.302492 5 1 0 -1.913373 -1.273142 -0.917339 6 1 0 -1.918030 1.266323 -0.917435 7 6 0 1.275277 -0.758632 -0.156846 8 1 0 2.089150 -1.170258 0.485176 9 6 0 1.272611 0.762890 -0.156962 10 1 0 2.084984 1.177498 0.485008 11 1 0 -0.174610 2.453614 0.323906 12 1 0 -0.165929 -2.454075 0.324151 13 1 0 1.386743 1.175325 -1.187039 14 1 0 1.391004 -1.170804 -1.186869 15 1 0 -0.165315 -1.097086 1.529695 16 1 0 -0.169349 1.096783 1.529664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479683 0.000000 3 C 2.409785 2.693444 0.000000 4 C 1.343212 2.409874 1.479649 0.000000 5 H 1.096898 2.232628 3.438648 2.148072 0.000000 6 H 2.148081 3.438727 2.232638 1.096899 2.539469 7 C 2.511801 1.646421 2.609699 2.890305 3.318216 8 H 3.448098 2.238632 3.367019 3.878657 4.242385 9 C 2.890062 2.609292 1.646800 2.511915 3.856695 10 H 3.878405 3.366631 2.238846 3.448123 4.894801 11 H 3.359813 3.802404 1.113439 2.167132 4.295660 12 H 2.167096 1.113457 3.802429 3.359849 2.447338 13 H 3.324665 3.368237 2.242294 2.811257 4.118069 14 H 2.811308 2.242090 3.368706 3.325045 3.316931 15 H 2.161338 1.118492 2.675792 2.760128 3.012421 16 H 2.760113 2.675871 1.118472 2.161360 3.827008 6 7 8 9 10 6 H 0.000000 7 C 3.856962 0.000000 8 H 4.895073 1.115355 0.000000 9 C 3.318427 1.521524 2.194570 0.000000 10 H 4.242507 2.194585 2.347760 1.115337 0.000000 11 H 2.447468 3.556940 4.275870 2.276891 2.600037 12 H 4.295668 2.276611 2.599903 3.556646 4.275606 13 H 3.317000 2.194063 2.965036 1.115431 1.811984 14 H 4.118482 1.115448 1.811944 2.194059 2.965013 15 H 3.827030 2.243719 2.485757 2.893432 3.365850 16 H 3.012462 2.893757 3.366192 2.243979 2.485928 11 12 13 14 15 11 H 0.000000 12 H 4.907696 0.000000 13 H 2.520873 4.226941 0.000000 14 H 4.227291 2.520716 2.346132 0.000000 15 H 3.749864 1.815147 3.866959 3.131658 0.000000 16 H 1.815177 3.749916 3.131783 3.867325 2.193873 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6474981 4.4553907 2.6895875 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7855144665 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = 0.932752797974E-02 A.U. after 10 cycles Convg = 0.6949D-08 -V/T = 1.0004 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.72D-01 Max=3.16D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.06D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.71D-03 Max=1.90D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.30D-04 Max=1.66D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.78D-05 Max=3.63D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.06D-06 Max=2.60D-05 LinEq1: Iter= 6 NonCon= 43 RMS=6.43D-07 Max=2.87D-06 LinEq1: Iter= 7 NonCon= 3 RMS=7.68D-08 Max=3.42D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.96D-09 Max=3.94D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.79 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004189938 0.000936472 -0.001947331 2 6 0.043844885 0.015802262 -0.022170476 3 6 0.043989661 -0.015697123 -0.022204182 4 6 0.004200366 -0.000934851 -0.001940093 5 1 -0.001910984 -0.001099822 0.003820887 6 1 -0.001914781 0.001092875 0.003822859 7 6 -0.046767778 -0.007583946 0.022182428 8 1 -0.000908400 0.001502377 -0.000094858 9 6 -0.046847351 0.007480008 0.022209195 10 1 -0.000902852 -0.001503561 -0.000094925 11 1 0.002374016 -0.000976280 -0.001661996 12 1 0.002367581 0.000981517 -0.001660525 13 1 -0.000719434 -0.001671944 0.000937576 14 1 -0.000725817 0.001672956 0.000936259 15 1 -0.000134341 -0.000734174 -0.001066639 16 1 -0.000134709 0.000733234 -0.001068178 ------------------------------------------------------------------- Cartesian Forces: Max 0.046847351 RMS 0.015096141 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 3.24150 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229253 -0.673423 -0.303084 2 6 0 -0.126819 -1.341488 0.431735 3 6 0 -0.131734 1.341186 0.431682 4 6 0 -1.231729 0.669151 -0.303120 5 1 0 -1.921954 -1.278073 -0.900354 6 1 0 -1.926627 1.271224 -0.900441 7 6 0 1.258921 -0.760993 -0.148987 8 1 0 2.085036 -1.163880 0.485303 9 6 0 1.256225 0.765217 -0.149093 10 1 0 2.080891 1.171116 0.485135 11 1 0 -0.164141 2.449638 0.316286 12 1 0 -0.155488 -2.450078 0.316539 13 1 0 1.383420 1.168076 -1.183134 14 1 0 1.387655 -1.163549 -1.182970 15 1 0 -0.165572 -1.100407 1.525130 16 1 0 -0.169606 1.100101 1.525091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483789 0.000000 3 C 2.408958 2.682678 0.000000 4 C 1.342576 2.409047 1.483764 0.000000 5 H 1.096434 2.236290 3.440891 2.150530 0.000000 6 H 2.150539 3.440969 2.236311 1.096434 2.549301 7 C 2.494479 1.610741 2.586553 2.876179 3.309062 8 H 3.441891 2.219620 3.345489 3.870729 4.241351 9 C 2.875935 2.586189 1.611046 2.494568 3.852304 10 H 3.870487 3.345148 2.219795 3.441914 4.892942 11 H 3.357319 3.793067 1.114913 2.166458 4.297203 12 H 2.166427 1.114928 3.793087 3.357359 2.444346 13 H 3.315369 3.344628 2.221101 2.803989 4.121785 14 H 2.804039 2.220938 3.345048 3.315735 3.323628 15 H 2.157799 1.120328 2.675472 2.758718 2.999903 16 H 2.758707 2.675558 1.120312 2.157818 3.822201 6 7 8 9 10 6 H 0.000000 7 C 3.852571 0.000000 8 H 4.893205 1.116739 0.000000 9 C 3.309246 1.526212 2.193353 0.000000 10 H 4.241467 2.193352 2.335000 1.116725 0.000000 11 H 2.444472 3.542561 4.259680 2.251953 2.589073 12 H 4.297216 2.251727 2.588964 3.542297 4.259444 13 H 3.323698 2.192320 2.951943 1.117012 1.808203 14 H 4.122185 1.117025 1.808169 2.192331 2.951917 15 H 3.822217 2.224196 2.480021 2.881853 3.359762 16 H 2.999935 2.882169 3.360086 2.224417 2.480179 11 12 13 14 15 11 H 0.000000 12 H 4.899724 0.000000 13 H 2.507111 4.208123 0.000000 14 H 4.208439 2.506985 2.331629 0.000000 15 H 3.750217 1.811741 3.857471 3.122548 0.000000 16 H 1.811764 3.750276 3.122658 3.857819 2.200511 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6787165 4.5158078 2.7106956 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1131576605 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = 0.224549346242E-02 A.U. after 10 cycles Convg = 0.6567D-08 -V/T = 1.0001 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.71D-01 Max=3.15D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=1.65D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.68D-03 Max=1.88D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.25D-04 Max=1.37D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.62D-05 Max=3.44D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.90D-06 Max=2.66D-05 LinEq1: Iter= 6 NonCon= 41 RMS=6.09D-07 Max=2.70D-06 LinEq1: Iter= 7 NonCon= 3 RMS=7.19D-08 Max=3.19D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.61D-09 Max=2.83D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.27 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004023287 0.000620480 -0.001390816 2 6 0.034260083 0.011844032 -0.018733000 3 6 0.034396658 -0.011775431 -0.018770596 4 6 0.004036974 -0.000619707 -0.001384203 5 1 -0.001723265 -0.000965464 0.003641650 6 1 -0.001725900 0.000959569 0.003643835 7 6 -0.037132541 -0.004441404 0.018198371 8 1 -0.000923492 0.001303812 0.000098036 9 6 -0.037205623 0.004373305 0.018226750 10 1 -0.000919576 -0.001304217 0.000098160 11 1 0.002168397 -0.000747942 -0.001645901 12 1 0.002162403 0.000752157 -0.001644348 13 1 -0.000715105 -0.001508411 0.000818928 14 1 -0.000720290 0.001510053 0.000817256 15 1 0.000008824 -0.000734571 -0.000986037 16 1 0.000009166 0.000733739 -0.000988082 ------------------------------------------------------------------- Cartesian Forces: Max 0.037205623 RMS 0.011995525 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 3.49082 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227327 -0.673151 -0.303603 2 6 0 -0.112192 -1.336678 0.423263 3 6 0 -0.117043 1.336402 0.423191 4 6 0 -1.229794 0.668879 -0.303636 5 1 0 -1.932166 -1.283607 -0.879587 6 1 0 -1.936851 1.276725 -0.879661 7 6 0 1.242928 -0.762450 -0.140934 8 1 0 2.079946 -1.156926 0.486595 9 6 0 1.240198 0.766648 -0.141026 10 1 0 2.075820 1.164164 0.486429 11 1 0 -0.152025 2.446028 0.306440 12 1 0 -0.143406 -2.446447 0.306702 13 1 0 1.379517 1.159787 -1.178930 14 1 0 1.383725 -1.155246 -1.178777 15 1 0 -0.165354 -1.104956 1.519897 16 1 0 -0.169385 1.104643 1.519846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487322 0.000000 3 C 2.408166 2.673084 0.000000 4 C 1.342032 2.408251 1.487306 0.000000 5 H 1.095998 2.238870 3.443305 2.153427 0.000000 6 H 2.153435 3.443380 2.238903 1.095998 2.560336 7 C 2.477215 1.576200 2.563773 2.861735 3.301277 8 H 3.434603 2.200407 3.323772 3.861658 4.240228 9 C 2.861491 2.563467 1.576409 2.477270 3.848755 10 H 3.861432 3.323492 2.200526 3.434617 4.890964 11 H 3.355250 3.784719 1.116300 2.166112 4.299505 12 H 2.166087 1.116310 3.784733 3.355295 2.441135 13 H 3.304768 3.320324 2.199472 2.795646 4.126381 14 H 2.795700 2.199367 3.320680 3.305116 3.331835 15 H 2.153925 1.122109 2.676812 2.757679 2.985140 16 H 2.757673 2.676904 1.122097 2.153937 3.816859 6 7 8 9 10 6 H 0.000000 7 C 3.849018 0.000000 8 H 4.891213 1.118035 0.000000 9 C 3.301424 1.529100 2.190712 0.000000 10 H 4.240330 2.190692 2.321093 1.118026 0.000000 11 H 2.441252 3.527091 4.242102 2.226843 2.576600 12 H 4.299524 2.226689 2.576532 3.526868 4.241907 13 H 3.331896 2.188855 2.937980 1.118577 1.805070 14 H 4.126764 1.118584 1.805045 2.188882 2.937953 15 H 3.816868 2.204297 2.472203 2.870042 3.352584 16 H 2.985160 2.870340 3.352878 2.204463 2.472334 11 12 13 14 15 11 H 0.000000 12 H 4.892483 0.000000 13 H 2.491258 4.187042 0.000000 14 H 4.187312 2.491180 2.315037 0.000000 15 H 3.752618 1.808845 3.846993 3.112076 0.000000 16 H 1.808858 3.752683 3.112158 3.847313 2.209603 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7110569 4.5776432 2.7314362 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4532949945 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = -0.310511975152E-02 A.U. after 10 cycles Convg = 0.6425D-08 -V/T = 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.14D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.58D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.67D-03 Max=1.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.23D-04 Max=1.76D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.49D-05 Max=3.28D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.77D-06 Max=2.40D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.83D-07 Max=2.37D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.78D-08 Max=2.83D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.28D-09 Max=2.86D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.85 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003324415 0.000316959 -0.000745521 2 6 0.022319662 0.006688092 -0.014054354 3 6 0.022425325 -0.006655999 -0.014087933 4 6 0.003341220 -0.000318865 -0.000740123 5 1 -0.001476913 -0.000729919 0.003278770 6 1 -0.001477908 0.000725275 0.003280999 7 6 -0.024700504 -0.001099326 0.013011219 8 1 -0.000788849 0.001012883 0.000268951 9 6 -0.024748922 0.001068377 0.013033604 10 1 -0.000786428 -0.001012090 0.000269287 11 1 0.001795486 -0.000439251 -0.001574576 12 1 0.001790687 0.000442354 -0.001573128 13 1 -0.000554828 -0.001241818 0.000625155 14 1 -0.000558796 0.001244447 0.000623533 15 1 0.000047827 -0.000782018 -0.000806869 16 1 0.000048527 0.000780900 -0.000809012 ------------------------------------------------------------------- Cartesian Forces: Max 0.024748922 RMS 0.008066033 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24918 NET REACTION COORDINATE UP TO THIS POINT = 3.74000 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225085 -0.672929 -0.303787 2 6 0 -0.098993 -1.333573 0.413770 3 6 0 -0.103776 1.333311 0.413675 4 6 0 -1.227538 0.668653 -0.303817 5 1 0 -1.946462 -1.289853 -0.851164 6 1 0 -1.951151 1.282928 -0.851219 7 6 0 1.228229 -0.762263 -0.132545 8 1 0 2.073859 -1.149150 0.490171 9 6 0 1.225474 0.766451 -0.132623 10 1 0 2.069752 1.156403 0.490009 11 1 0 -0.137224 2.443620 0.291399 12 1 0 -0.128641 -2.444015 0.291672 13 1 0 1.375868 1.149735 -1.174311 14 1 0 1.380043 -1.145163 -1.174170 15 1 0 -0.165279 -1.113272 1.513694 16 1 0 -0.169304 1.112945 1.513625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489773 0.000000 3 C 2.407713 2.666888 0.000000 4 C 1.341583 2.407790 1.489767 0.000000 5 H 1.095720 2.239445 3.446201 2.156893 0.000000 6 H 2.156902 3.446268 2.239484 1.095718 2.572785 7 C 2.460905 1.544789 2.542444 2.847392 3.297488 8 H 3.426396 2.182002 3.303113 3.851498 4.240514 9 C 2.847165 2.542215 1.544888 2.460922 3.847839 10 H 3.851301 3.302915 2.182050 3.426394 4.890081 11 H 3.354186 3.779369 1.117523 2.166466 4.303210 12 H 2.166451 1.117527 3.779377 3.354233 2.437753 13 H 3.293155 3.296064 2.178244 2.786920 4.134476 14 H 2.786981 2.178210 3.296331 3.293466 3.345281 15 H 2.149495 1.123726 2.683205 2.758078 2.965864 16 H 2.758080 2.683296 1.123720 2.149500 3.811031 6 7 8 9 10 6 H 0.000000 7 C 3.848085 0.000000 8 H 4.890300 1.119172 0.000000 9 C 3.297586 1.528716 2.185670 0.000000 10 H 4.240585 2.185638 2.305557 1.119169 0.000000 11 H 2.437850 3.510253 4.223316 2.202190 2.562638 12 H 4.303236 2.202123 2.562632 3.510092 4.223183 13 H 3.345323 2.182386 2.922766 1.120106 1.803186 14 H 4.134825 1.120108 1.803171 2.182425 2.922738 15 H 3.811027 2.185217 2.462239 2.859704 3.345850 16 H 2.965866 2.859961 3.346088 2.185314 2.462325 11 12 13 14 15 11 H 0.000000 12 H 4.887643 0.000000 13 H 2.472224 4.162654 0.000000 14 H 4.162855 2.472213 2.294902 0.000000 15 H 3.761153 1.807085 3.836887 3.100588 0.000000 16 H 1.807088 3.761221 3.100631 3.837156 2.226220 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7430098 4.6387306 2.7497420 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7878956453 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = -0.639830215573E-02 A.U. after 10 cycles Convg = 0.5438D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.14D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.56D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=1.81D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.22D-04 Max=1.87D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.41D-05 Max=3.15D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.70D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 40 RMS=5.67D-07 Max=2.62D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.52D-08 Max=2.70D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.06D-09 Max=2.54D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001746962 -0.000003447 0.000095619 2 6 0.009212286 0.000776929 -0.008483491 3 6 0.009261042 -0.000773482 -0.008502282 4 6 0.001764450 -0.000003603 0.000098793 5 1 -0.001088112 -0.000301945 0.002594021 6 1 -0.001086904 0.000298772 0.002595824 7 6 -0.010368470 0.001474713 0.006986511 8 1 -0.000479717 0.000589535 0.000381451 9 6 -0.010374886 -0.001473499 0.006994123 10 1 -0.000478223 -0.000587719 0.000381841 11 1 0.001164692 -0.000081723 -0.001407858 12 1 0.001162335 0.000083675 -0.001406996 13 1 -0.000180777 -0.000809582 0.000380644 14 1 -0.000183752 0.000813077 0.000379764 15 1 -0.000035535 -0.000892192 -0.000543225 16 1 -0.000035392 0.000890491 -0.000544738 ------------------------------------------------------------------- Cartesian Forces: Max 0.010374886 RMS 0.003729082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24799 NET REACTION COORDINATE UP TO THIS POINT = 3.98799 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223929 -0.672789 -0.302061 2 6 0 -0.090991 -1.336553 0.402178 3 6 0 -0.095733 1.336285 0.402064 4 6 0 -1.226352 0.668495 -0.302087 5 1 0 -1.969883 -1.294089 -0.810699 6 1 0 -1.974542 1.287091 -0.810733 7 6 0 1.220133 -0.759802 -0.124255 8 1 0 2.068076 -1.142242 0.499377 9 6 0 1.217390 0.764012 -0.124331 10 1 0 2.063998 1.149531 0.499219 11 1 0 -0.121518 2.445719 0.262667 12 1 0 -0.112946 -2.446090 0.262944 13 1 0 1.378606 1.139017 -1.168727 14 1 0 1.382726 -1.134369 -1.168593 15 1 0 -0.167639 -1.134666 1.506002 16 1 0 -0.171681 1.134297 1.505915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489994 0.000000 3 C 2.409356 2.672843 0.000000 4 C 1.341286 2.409409 1.489991 0.000000 5 H 1.095981 2.236763 3.449942 2.159458 0.000000 6 H 2.159467 3.449990 2.236788 1.095980 2.581185 7 C 2.452065 1.526047 2.530237 2.838475 3.306489 8 H 3.420524 2.169971 3.291601 3.843744 4.247878 9 C 2.838314 2.530109 1.526067 2.452059 3.855593 10 H 3.843614 3.291506 2.169967 3.420510 4.894831 11 H 3.355491 3.784968 1.118454 2.167517 4.307520 12 H 2.167512 1.118454 3.784972 3.355528 2.434755 13 H 3.287391 3.279620 2.163325 2.785365 4.154584 14 H 2.785423 2.163341 3.279777 3.287618 3.375438 15 H 2.144334 1.124749 2.707296 2.764317 2.939490 16 H 2.764338 2.707369 1.124746 2.144336 3.807531 6 7 8 9 10 6 H 0.000000 7 C 3.855772 0.000000 8 H 4.894978 1.119904 0.000000 9 C 3.306538 1.523817 2.178642 0.000000 10 H 4.247906 2.178620 2.291777 1.119904 0.000000 11 H 2.434811 3.496441 4.209967 2.184166 2.551968 12 H 4.307548 2.184167 2.552014 3.496360 4.209917 13 H 3.375454 2.172913 2.908966 1.121331 1.803308 14 H 4.154850 1.121329 1.803301 2.172940 2.908940 15 H 3.807502 2.173516 2.451892 2.860292 3.348339 16 H 2.939475 2.860456 3.348471 2.173553 2.451924 11 12 13 14 15 11 H 0.000000 12 H 4.891817 0.000000 13 H 2.450864 4.138526 0.000000 14 H 4.138633 2.450907 2.273389 0.000000 15 H 3.790405 1.807765 3.835973 3.091454 0.000000 16 H 1.807764 3.790461 3.091460 3.836146 2.268967 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7612322 4.6800365 2.7534226 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9766776024 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = -0.789615825013E-02 A.U. after 10 cycles Convg = 0.5437D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.15D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.55D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=1.71D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.24D-04 Max=1.71D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.42D-05 Max=3.11D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.70D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.65D-07 Max=2.54D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.51D-08 Max=2.80D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.11D-09 Max=2.51D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.43 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000618251 -0.000269717 0.001175460 2 6 0.001010805 -0.002921729 -0.004421303 3 6 0.001011257 0.002917248 -0.004424002 4 6 -0.000606834 0.000257734 0.001175369 5 1 -0.000408171 0.000293105 0.001505689 6 1 -0.000405248 -0.000294406 0.001506108 7 6 -0.000411427 0.000969555 0.002597282 8 1 -0.000139710 0.000137348 0.000389256 9 6 -0.000395794 -0.000954956 0.002593657 10 1 -0.000138485 -0.000136244 0.000389244 11 1 0.000359469 0.000065066 -0.001101877 12 1 0.000359835 -0.000064225 -0.001102185 13 1 0.000306083 -0.000263929 0.000222593 14 1 0.000304014 0.000266927 0.000222687 15 1 -0.000112948 -0.000976927 -0.000363847 16 1 -0.000114596 0.000975149 -0.000364132 ------------------------------------------------------------------- Cartesian Forces: Max 0.004424002 RMS 0.001355936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.23855 NET REACTION COORDINATE UP TO THIS POINT = 4.22654 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226440 -0.672653 -0.296789 2 6 0 -0.089272 -1.345325 0.389983 3 6 0 -0.094021 1.345048 0.389866 4 6 0 -1.228834 0.668328 -0.296819 5 1 0 -1.991541 -1.291573 -0.779073 6 1 0 -1.996144 1.284497 -0.779113 7 6 0 1.221463 -0.758609 -0.117922 8 1 0 2.064521 -1.139835 0.513662 9 6 0 1.218752 0.762859 -0.118007 10 1 0 2.060479 1.147143 0.513500 11 1 0 -0.114832 2.451713 0.225341 12 1 0 -0.106223 -2.452076 0.225598 13 1 0 1.393474 1.134179 -1.162045 14 1 0 1.397540 -1.129437 -1.161907 15 1 0 -0.170705 -1.167650 1.497879 16 1 0 -0.174819 1.167230 1.497783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489058 0.000000 3 C 2.413500 2.690377 0.000000 4 C 1.340983 2.413523 1.489055 0.000000 5 H 1.095920 2.233430 3.452357 2.157661 0.000000 6 H 2.157665 3.452378 2.233439 1.095918 2.576074 7 C 2.455933 1.523229 2.532533 2.841146 3.323336 8 H 3.421332 2.167106 3.293824 3.843504 4.259792 9 C 2.841060 2.532473 1.523237 2.455929 3.868292 10 H 3.843444 3.293794 2.167101 3.421325 4.902749 11 H 3.357076 3.800692 1.119021 2.166591 4.306167 12 H 2.166591 1.119021 3.800695 3.357096 2.431163 13 H 3.298069 3.279521 2.159985 2.800381 4.182017 14 H 2.800420 2.159995 3.279608 3.298208 3.414487 15 H 2.140194 1.125004 2.747221 2.776939 2.918101 16 H 2.776970 2.747266 1.125002 2.140198 3.811858 6 7 8 9 10 6 H 0.000000 7 C 3.868391 0.000000 8 H 4.902821 1.120259 0.000000 9 C 3.323361 1.521471 2.175908 0.000000 10 H 4.259801 2.175898 2.286981 1.120259 0.000000 11 H 2.431184 3.494235 4.210929 2.179119 2.552825 12 H 4.306185 2.179125 2.552859 3.494200 4.210922 13 H 3.414490 2.168508 2.903349 1.121794 1.803473 14 H 4.182189 1.121793 1.803469 2.168519 2.903324 15 H 3.811817 2.171695 2.442476 2.875507 3.362357 16 H 2.918087 2.875580 3.362393 2.171712 2.442493 11 12 13 14 15 11 H 0.000000 12 H 4.903797 0.000000 13 H 2.436334 4.127453 0.000000 14 H 4.127512 2.436360 2.263619 0.000000 15 H 3.836960 1.809035 3.849709 3.087930 0.000000 16 H 1.809034 3.836996 3.087931 3.849797 2.334883 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7546315 4.6839492 2.7366316 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9129850207 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = -0.874456464163E-02 A.U. after 10 cycles Convg = 0.4982D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.16D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.55D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.67D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.26D-04 Max=1.64D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.47D-05 Max=3.14D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.73D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.69D-07 Max=2.60D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.59D-08 Max=2.77D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.21D-09 Max=2.96D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001090563 -0.000130719 0.001666118 2 6 0.000285292 -0.002623070 -0.003398031 3 6 0.000280550 0.002621005 -0.003398616 4 6 -0.001084752 0.000122034 0.001664572 5 1 -0.000229770 0.000237873 0.000740641 6 1 -0.000228213 -0.000238538 0.000740136 7 6 0.000672980 0.000075464 0.001647001 8 1 -0.000111308 0.000046754 0.000344605 9 6 0.000679507 -0.000065665 0.001645140 10 1 -0.000110584 -0.000046665 0.000344497 11 1 0.000097504 -0.000061426 -0.000858347 12 1 0.000097677 0.000061962 -0.000858847 13 1 0.000405582 -0.000082988 0.000220604 14 1 0.000404593 0.000085066 0.000220646 15 1 -0.000033030 -0.000865237 -0.000360165 16 1 -0.000035466 0.000864150 -0.000359955 ------------------------------------------------------------------- Cartesian Forces: Max 0.003398616 RMS 0.001085653 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24674 NET REACTION COORDINATE UP TO THIS POINT = 4.47328 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.230193 -0.672451 -0.290034 2 6 0 -0.088226 -1.354424 0.377423 3 6 0 -0.092996 1.354143 0.377305 4 6 0 -1.232569 0.668101 -0.290071 5 1 0 -2.008699 -1.287837 -0.755469 6 1 0 -2.013257 1.280699 -0.755528 7 6 0 1.224178 -0.758280 -0.112100 8 1 0 2.060443 -1.138052 0.529942 9 6 0 1.221484 0.762559 -0.112188 10 1 0 2.056426 1.145361 0.529778 11 1 0 -0.111359 2.457063 0.186395 12 1 0 -0.102719 -2.457422 0.186630 13 1 0 1.412311 1.131751 -1.154410 14 1 0 1.416348 -1.126921 -1.154269 15 1 0 -0.171945 -1.203162 1.489195 16 1 0 -0.176165 1.202706 1.489093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488178 0.000000 3 C 2.417776 2.708572 0.000000 4 C 1.340554 2.417784 1.488177 0.000000 5 H 1.096085 2.230716 3.454439 2.155149 0.000000 6 H 2.155150 3.454446 2.230719 1.096084 2.568540 7 C 2.462308 1.522309 2.537084 2.846373 3.338540 8 H 3.423073 2.164915 3.297216 3.844287 4.269969 9 C 2.846331 2.537060 1.522312 2.462304 3.879693 10 H 3.844267 3.297221 2.164914 3.423071 4.908925 11 H 3.357474 3.816341 1.119471 2.164374 4.302474 12 H 2.164376 1.119471 3.816344 3.357484 2.426570 13 H 3.314381 3.283168 2.159064 2.820895 4.209142 14 H 2.820926 2.159069 3.283218 3.314469 3.451939 15 H 2.137100 1.125134 2.789685 2.791476 2.901612 16 H 2.791501 2.789706 1.125132 2.137104 3.820869 6 7 8 9 10 6 H 0.000000 7 C 3.879745 0.000000 8 H 4.908954 1.120618 0.000000 9 C 3.338549 1.520841 2.174513 0.000000 10 H 4.269970 2.174509 2.283416 1.120618 0.000000 11 H 2.426576 3.494450 4.214214 2.176457 2.556905 12 H 4.302484 2.176460 2.556926 3.494436 4.214225 13 H 3.451929 2.166569 2.899849 1.122027 1.803207 14 H 4.209254 1.122026 1.803206 2.166573 2.899824 15 H 3.820835 2.170535 2.430630 2.893117 3.376636 16 H 2.901605 2.893137 3.376616 2.170542 2.430645 11 12 13 14 15 11 H 0.000000 12 H 4.914492 0.000000 13 H 2.424001 4.120178 0.000000 14 H 4.120220 2.424006 2.258676 0.000000 15 H 3.885641 1.809595 3.866566 3.084864 0.000000 16 H 1.809594 3.885658 3.084866 3.866604 2.405872 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7438421 4.6809533 2.7169715 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8070250618 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = -0.941349865698E-02 A.U. after 10 cycles Convg = 0.5322D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.17D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.62D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.68D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.28D-04 Max=1.59D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.51D-05 Max=3.16D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.74D-06 Max=2.52D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.72D-07 Max=2.63D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.63D-08 Max=2.70D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.25D-09 Max=3.15D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000851110 -0.000069273 0.001506754 2 6 0.000183569 -0.002030682 -0.002661722 3 6 0.000177995 0.002029819 -0.002661961 4 6 -0.000848511 0.000064500 0.001505099 5 1 -0.000185590 0.000133982 0.000468689 6 1 -0.000184850 -0.000134482 0.000468191 7 6 0.000579912 -0.000006911 0.001231929 8 1 -0.000119658 0.000045692 0.000269972 9 6 0.000582344 0.000011928 0.001231311 10 1 -0.000119269 -0.000045915 0.000269955 11 1 0.000058104 -0.000128920 -0.000674821 12 1 0.000057810 0.000129391 -0.000675130 13 1 0.000337343 -0.000056275 0.000214765 14 1 0.000336878 0.000057728 0.000214746 15 1 -0.000001290 -0.000712874 -0.000354011 16 1 -0.000003678 0.000712293 -0.000353766 ------------------------------------------------------------------- Cartesian Forces: Max 0.002661961 RMS 0.000859308 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24929 NET REACTION COORDINATE UP TO THIS POINT = 4.72257 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.233959 -0.672233 -0.282905 2 6 0 -0.087248 -1.363401 0.364779 3 6 0 -0.092045 1.363118 0.364662 4 6 0 -1.236326 0.667866 -0.282949 5 1 0 -2.024172 -1.284236 -0.733670 6 1 0 -2.028698 1.277044 -0.733749 7 6 0 1.226842 -0.758016 -0.106369 8 1 0 2.055845 -1.136158 0.546558 9 6 0 1.224157 0.762314 -0.106459 10 1 0 2.051842 1.143458 0.546394 11 1 0 -0.108271 2.461491 0.146645 12 1 0 -0.099610 -2.461844 0.146864 13 1 0 1.431560 1.129715 -1.146336 14 1 0 1.435579 -1.124805 -1.146195 15 1 0 -0.172635 -1.239948 1.479952 16 1 0 -0.176981 1.239469 1.479845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487331 0.000000 3 C 2.421976 2.726523 0.000000 4 C 1.340101 2.421978 1.487331 0.000000 5 H 1.096436 2.228124 3.456578 2.152801 0.000000 6 H 2.152801 3.456579 2.228124 1.096436 2.561283 7 C 2.468616 1.521612 2.541760 2.851581 3.352538 8 H 3.424332 2.162760 3.300440 3.844603 4.278721 9 C 2.851560 2.541753 1.521613 2.468612 3.890167 10 H 3.844602 3.300459 2.162760 3.424332 4.913874 11 H 3.357368 3.831165 1.119919 2.161979 4.298384 12 H 2.161980 1.119919 3.831166 3.357372 2.421992 13 H 3.331295 3.287228 2.158463 2.841893 4.235509 14 H 2.841923 2.158465 3.287261 3.331357 3.487904 15 H 2.134566 1.125229 2.833077 2.806958 2.886221 16 H 2.806973 2.833082 1.125228 2.134570 3.831560 6 7 8 9 10 6 H 0.000000 7 C 3.890195 0.000000 8 H 4.913881 1.120960 0.000000 9 C 3.352537 1.520332 2.173093 0.000000 10 H 4.278717 2.173092 2.279620 1.120960 0.000000 11 H 2.421993 3.494534 4.217394 2.174081 2.561855 12 H 4.298389 2.174082 2.561871 3.494528 4.217413 13 H 3.487882 2.164940 2.896515 1.122204 1.802852 14 H 4.235588 1.122204 1.802851 2.164941 2.896491 15 H 3.831539 2.169611 2.418289 2.911491 3.391233 16 H 2.886221 2.911484 3.391186 2.169614 2.418306 11 12 13 14 15 11 H 0.000000 12 H 4.923343 0.000000 13 H 2.411744 4.112924 0.000000 14 H 4.112959 2.411738 2.254524 0.000000 15 H 3.934782 1.809830 3.884087 3.081600 0.000000 16 H 1.809829 3.934786 3.081603 3.884099 2.479421 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322637 4.6778919 2.6977732 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6997700243 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = -0.993770362427E-02 A.U. after 10 cycles Convg = 0.5201D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.71D-01 Max=3.18D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.68D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.70D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.30D-04 Max=1.54D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.55D-05 Max=3.17D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.75D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.73D-07 Max=2.65D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.66D-08 Max=2.63D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.27D-09 Max=3.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000597511 -0.000070398 0.001199212 2 6 0.000127092 -0.001564308 -0.002018219 3 6 0.000122029 0.001564025 -0.002018383 4 6 -0.000596647 0.000067771 0.001198098 5 1 -0.000119293 0.000099758 0.000350934 6 1 -0.000118886 -0.000100052 0.000350617 7 6 0.000404478 -0.000031375 0.000939770 8 1 -0.000109699 0.000039416 0.000194736 9 6 0.000405185 0.000033821 0.000939675 10 1 -0.000109493 -0.000039731 0.000194757 11 1 0.000041559 -0.000176149 -0.000509287 12 1 0.000040985 0.000176511 -0.000509432 13 1 0.000249518 -0.000047055 0.000190237 14 1 0.000249257 0.000048044 0.000190209 15 1 0.000006730 -0.000570952 -0.000346559 16 1 0.000004696 0.000570676 -0.000346366 ------------------------------------------------------------------- Cartesian Forces: Max 0.002018383 RMS 0.000658890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 4.97195 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237451 -0.672015 -0.275671 2 6 0 -0.086301 -1.372329 0.352162 3 6 0 -0.091128 1.372047 0.352044 4 6 0 -1.239813 0.667634 -0.275722 5 1 0 -2.038616 -1.280725 -0.712269 6 1 0 -2.043119 1.273483 -0.712362 7 6 0 1.229253 -0.757779 -0.100644 8 1 0 2.050963 -1.134292 0.562894 9 6 0 1.226571 0.762090 -0.100733 10 1 0 2.046970 1.141578 0.562732 11 1 0 -0.105310 2.465068 0.106456 12 1 0 -0.096634 -2.465414 0.106666 13 1 0 1.450295 1.127679 -1.138055 14 1 0 1.454302 -1.122698 -1.137915 15 1 0 -0.173237 -1.277755 1.470108 16 1 0 -0.177716 1.277261 1.469998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486527 0.000000 3 C 2.426164 2.744381 0.000000 4 C 1.339651 2.426165 1.486527 0.000000 5 H 1.096818 2.225521 3.458709 2.150526 0.000000 6 H 2.150526 3.458710 2.225521 1.096818 2.554212 7 C 2.474393 1.520982 2.546467 2.856351 3.365491 8 H 3.424990 2.160779 3.303748 3.844401 4.286274 9 C 2.856338 2.546466 1.520982 2.474387 3.899810 10 H 3.844407 3.303773 2.160780 3.424992 4.917845 11 H 3.356942 3.845303 1.120361 2.159612 4.294060 12 H 2.159613 1.120362 3.845302 3.356943 2.417735 13 H 3.347624 3.291187 2.157799 2.862156 4.260775 14 H 2.862187 2.157800 3.291213 3.347674 3.522304 15 H 2.132421 1.125303 2.877197 2.823127 2.870962 16 H 2.823133 2.877193 1.125302 2.132424 3.842985 6 7 8 9 10 6 H 0.000000 7 C 3.899826 0.000000 8 H 4.917842 1.121273 0.000000 9 C 3.365485 1.519871 2.171702 0.000000 10 H 4.286268 2.171701 2.275874 1.121273 0.000000 11 H 2.417735 3.494380 4.220574 2.171859 2.567513 12 H 4.294062 2.171859 2.567528 3.494377 4.220596 13 H 3.522274 2.163338 2.893189 1.122383 1.802468 14 H 4.260837 1.122383 1.802467 2.163338 2.893165 15 H 3.842975 2.169013 2.406384 2.930525 3.406732 16 H 2.870965 2.930506 3.406675 2.169014 2.406402 11 12 13 14 15 11 H 0.000000 12 H 4.930490 0.000000 13 H 2.399443 4.105197 0.000000 14 H 4.105230 2.399431 2.250381 0.000000 15 H 3.984079 1.809800 3.901857 3.078102 0.000000 16 H 1.809800 3.984077 3.078106 3.901858 2.555020 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7197827 4.6759037 2.6793703 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5954734886 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = -0.103351587881E-01 A.U. after 10 cycles Convg = 0.4623D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.71D-01 Max=3.20D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.71D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.31D-04 Max=1.49D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.60D-05 Max=3.19D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.76D-06 Max=2.48D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.75D-07 Max=2.67D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.68D-08 Max=2.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.28D-09 Max=3.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.74 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000391001 -0.000080178 0.000910137 2 6 0.000080292 -0.001181528 -0.001468276 3 6 0.000076237 0.001181473 -0.001468421 4 6 -0.000390918 0.000078672 0.000909594 5 1 -0.000060149 0.000081175 0.000266456 6 1 -0.000059880 -0.000081303 0.000266302 7 6 0.000255129 -0.000048413 0.000699527 8 1 -0.000094541 0.000031679 0.000132322 9 6 0.000255212 0.000049630 0.000699581 10 1 -0.000094419 -0.000031996 0.000132346 11 1 0.000028743 -0.000209805 -0.000363356 12 1 0.000028011 0.000210035 -0.000363409 13 1 0.000173248 -0.000039686 0.000161704 14 1 0.000173069 0.000040344 0.000161675 15 1 0.000011279 -0.000441217 -0.000338148 16 1 0.000009688 0.000441120 -0.000338035 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468421 RMS 0.000489657 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 5.22133 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.240639 -0.671800 -0.268364 2 6 0 -0.085383 -1.381223 0.339571 3 6 0 -0.090242 1.380943 0.339452 4 6 0 -1.242997 0.667408 -0.268418 5 1 0 -2.052176 -1.277272 -0.691055 6 1 0 -2.056662 1.269984 -0.691156 7 6 0 1.231395 -0.757570 -0.094906 8 1 0 2.045840 -1.132482 0.578901 9 6 0 1.228715 0.761890 -0.094994 10 1 0 2.041854 1.139751 0.578742 11 1 0 -0.102467 2.467786 0.065932 12 1 0 -0.093780 -2.468125 0.066138 13 1 0 1.468427 1.125593 -1.129610 14 1 0 1.472424 -1.120545 -1.129471 15 1 0 -0.173798 -1.316424 1.459582 16 1 0 -0.178415 1.315921 1.459469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485760 0.000000 3 C 2.430351 2.762170 0.000000 4 C 1.339210 2.430352 1.485760 0.000000 5 H 1.097204 2.222897 3.460814 2.148295 0.000000 6 H 2.148295 3.460815 2.222898 1.097204 2.547260 7 C 2.479596 1.520401 2.551201 2.860644 3.377473 8 H 3.425059 2.158996 3.307187 3.843696 4.292725 9 C 2.860635 2.551203 1.520401 2.479590 3.908672 10 H 3.843705 3.307212 2.158997 3.425060 4.920922 11 H 3.356217 3.858762 1.120799 2.157304 4.289505 12 H 2.157304 1.120799 3.858761 3.356217 2.413874 13 H 3.363243 3.294988 2.157034 2.881563 4.284943 14 H 2.881594 2.157035 3.295011 3.363287 3.555218 15 H 2.130607 1.125362 2.921893 2.839852 2.855709 16 H 2.839853 2.921885 1.125362 2.130610 3.854917 6 7 8 9 10 6 H 0.000000 7 C 3.908684 0.000000 8 H 4.920916 1.121559 0.000000 9 C 3.377466 1.519463 2.170362 0.000000 10 H 4.292720 2.170362 2.272236 1.121559 0.000000 11 H 2.413875 3.493992 4.223776 2.169798 2.573862 12 H 4.289506 2.169798 2.573877 3.493988 4.223798 13 H 3.555186 2.161735 2.889865 1.122573 1.802078 14 H 4.284997 1.122573 1.802078 2.161735 2.889841 15 H 3.854913 2.168713 2.395042 2.950109 3.423126 16 H 2.855715 2.950087 3.423067 2.168714 2.395060 11 12 13 14 15 11 H 0.000000 12 H 4.935918 0.000000 13 H 2.387155 4.096964 0.000000 14 H 4.096997 2.387142 2.246142 0.000000 15 H 4.033310 1.809559 3.919728 3.074347 0.000000 16 H 1.809559 4.033304 3.074352 3.919725 2.632349 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064264 4.6750977 2.6617608 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4945598564 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = -0.106244539171E-01 A.U. after 10 cycles Convg = 0.4565D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.72D-01 Max=3.22D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.72D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.33D-04 Max=1.44D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.64D-05 Max=3.20D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.77D-06 Max=2.46D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.76D-07 Max=2.69D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.49D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.30D-09 Max=3.50D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000234663 -0.000089878 0.000658951 2 6 0.000042101 -0.000854495 -0.001004311 3 6 0.000039122 0.000854492 -0.001004427 4 6 -0.000234882 0.000089027 0.000658755 5 1 -0.000013555 0.000066721 0.000197170 6 1 -0.000013344 -0.000066722 0.000197113 7 6 0.000143607 -0.000061267 0.000495843 8 1 -0.000079949 0.000025113 0.000081749 9 6 0.000143480 0.000061877 0.000495904 10 1 -0.000079867 -0.000025396 0.000081766 11 1 0.000018196 -0.000235030 -0.000235303 12 1 0.000017368 0.000235148 -0.000235322 13 1 0.000111572 -0.000032861 0.000135799 14 1 0.000111435 0.000033277 0.000135772 15 1 0.000015268 -0.000322227 -0.000329751 16 1 0.000014111 0.000322221 -0.000329707 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004427 RMS 0.000348864 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 5.47071 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.243573 -0.671590 -0.260983 2 6 0 -0.084490 -1.390016 0.326975 3 6 0 -0.089380 1.389738 0.326855 4 6 0 -1.245931 0.667188 -0.261038 5 1 0 -2.064985 -1.273893 -0.669900 6 1 0 -2.069458 1.266562 -0.670003 7 6 0 1.233314 -0.757387 -0.089146 8 1 0 2.040465 -1.130719 0.594682 9 6 0 1.230636 0.761715 -0.089234 10 1 0 2.036486 1.137971 0.594526 11 1 0 -0.099748 2.469571 0.025189 12 1 0 -0.091054 -2.469904 0.025394 13 1 0 1.486089 1.123483 -1.120973 14 1 0 1.490076 -1.118369 -1.120836 15 1 0 -0.174300 -1.355664 1.448275 16 1 0 -0.179056 1.355157 1.448159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485027 0.000000 3 C 2.434500 2.779759 0.000000 4 C 1.338780 2.434501 1.485027 0.000000 5 H 1.097588 2.220271 3.462870 2.146117 0.000000 6 H 2.146117 3.462870 2.220272 1.097588 2.540459 7 C 2.484323 1.519863 2.555919 2.864545 3.388633 8 H 3.424598 2.157391 3.310691 3.842541 4.298184 9 C 2.864537 2.555921 1.519863 2.484317 3.916885 10 H 3.842551 3.310716 2.157392 3.424600 4.923203 11 H 3.355164 3.871398 1.121227 2.155051 4.284721 12 H 2.155051 1.121227 3.871397 3.355164 2.410452 13 H 3.378303 3.298629 2.156201 2.900281 4.308249 14 H 2.900310 2.156202 3.298650 3.378343 3.586920 15 H 2.129053 1.125416 2.966821 2.856935 2.840430 16 H 2.856933 2.966812 1.125415 2.129055 3.867144 6 7 8 9 10 6 H 0.000000 7 C 3.916895 0.000000 8 H 4.923195 1.121824 0.000000 9 C 3.388625 1.519104 2.169072 0.000000 10 H 4.298179 2.169072 2.268693 1.121824 0.000000 11 H 2.410453 3.493334 4.226929 2.167899 2.580852 12 H 4.284721 2.167898 2.580867 3.493331 4.226949 13 H 3.586888 2.160147 2.886561 1.122773 1.801689 14 H 4.308298 1.122773 1.801688 2.160146 2.886538 15 H 3.867144 2.168635 2.384199 2.970029 3.440157 16 H 2.840436 2.970006 3.440099 2.168635 2.384216 11 12 13 14 15 11 H 0.000000 12 H 4.939483 0.000000 13 H 2.374978 4.088272 0.000000 14 H 4.088304 2.374965 2.241856 0.000000 15 H 4.082054 1.809157 3.937525 3.070307 0.000000 16 H 1.809158 4.082046 3.070313 3.937521 2.710826 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925369 4.6752159 2.6449074 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3972300055 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = -0.108216631583E-01 A.U. after 10 cycles Convg = 0.3976D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.72D-01 Max=3.24D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=1.78D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.73D-03 Max=1.69D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.35D-04 Max=1.39D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.68D-05 Max=3.21D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.78D-06 Max=2.44D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.77D-07 Max=2.71D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.32D-09 Max=3.58D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000119627 -0.000098458 0.000441698 2 6 0.000011343 -0.000573776 -0.000613999 3 6 0.000009334 0.000573748 -0.000614071 4 6 -0.000119949 0.000098043 0.000441633 5 1 0.000022696 0.000054901 0.000139616 6 1 0.000022875 -0.000054798 0.000139602 7 6 0.000064447 -0.000070845 0.000322015 8 1 -0.000067051 0.000019896 0.000040224 9 6 0.000064231 0.000071116 0.000322045 10 1 -0.000066991 -0.000020136 0.000040232 11 1 0.000009562 -0.000252295 -0.000123564 12 1 0.000008672 0.000252340 -0.000123582 13 1 0.000061991 -0.000026731 0.000113638 14 1 0.000061886 0.000026963 0.000113616 15 1 0.000018671 -0.000213641 -0.000319554 16 1 0.000017910 0.000213673 -0.000319549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614071 RMS 0.000233846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 5.72010 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.246328 -0.671386 -0.253521 2 6 0 -0.083615 -1.398619 0.314329 3 6 0 -0.088536 1.398342 0.314209 4 6 0 -1.248685 0.666975 -0.253576 5 1 0 -2.077186 -1.270621 -0.648650 6 1 0 -2.081647 1.263248 -0.648755 7 6 0 1.235072 -0.757226 -0.083357 8 1 0 2.034812 -1.128997 0.610364 9 6 0 1.232394 0.761561 -0.083444 10 1 0 2.030840 1.136229 0.610210 11 1 0 -0.097156 2.470345 -0.015663 12 1 0 -0.088460 -2.470671 -0.015458 13 1 0 1.503461 1.121387 -1.112096 14 1 0 1.507438 -1.116210 -1.111959 15 1 0 -0.174719 -1.395149 1.436101 16 1 0 -0.179615 1.394639 1.435981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484326 0.000000 3 C 2.438560 2.796965 0.000000 4 C 1.338362 2.438561 1.484326 0.000000 5 H 1.097968 2.217665 3.464851 2.144009 0.000000 6 H 2.144009 3.464851 2.217665 1.097968 2.533873 7 C 2.488709 1.519367 2.560560 2.868164 3.399144 8 H 3.423681 2.155938 3.314176 3.840997 4.302755 9 C 2.868157 2.560562 1.519366 2.488703 3.924607 10 H 3.841007 3.314200 2.155939 3.423683 4.924787 11 H 3.353751 3.883035 1.121641 2.152850 4.279721 12 H 2.152850 1.121642 3.883033 3.353751 2.407506 13 H 3.393011 3.302109 2.155342 2.918536 4.330994 14 H 2.918564 2.155343 3.302130 3.393049 3.617738 15 H 2.127675 1.125470 3.011588 2.874155 2.825080 16 H 2.874152 3.011579 1.125470 2.127677 3.879442 6 7 8 9 10 6 H 0.000000 7 C 3.924616 0.000000 8 H 4.924779 1.122073 0.000000 9 C 3.399137 1.518789 2.167822 0.000000 10 H 4.302751 2.167822 2.265230 1.122073 0.000000 11 H 2.407507 3.492367 4.229948 2.166159 2.588426 12 H 4.279721 2.166158 2.588441 3.492363 4.229967 13 H 3.617707 2.158592 2.883302 1.122977 1.801301 14 H 4.331040 1.122977 1.801300 2.158591 2.883279 15 H 3.879442 2.168688 2.373754 2.990047 3.457523 16 H 2.825086 2.990024 3.457466 2.168688 2.373770 11 12 13 14 15 11 H 0.000000 12 H 4.941024 0.000000 13 H 2.363012 4.079179 0.000000 14 H 4.079212 2.363000 2.237601 0.000000 15 H 4.129852 1.808650 3.955066 3.065953 0.000000 16 H 1.808650 4.129844 3.065959 3.955062 2.789792 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785446 4.6758955 2.6287681 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3036331189 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = -0.109403185853E-01 A.U. after 10 cycles Convg = 0.3942D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.73D-01 Max=3.26D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.03D-02 Max=1.80D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.74D-03 Max=1.69D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.37D-04 Max=1.34D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.73D-05 Max=3.22D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.79D-06 Max=2.43D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.78D-07 Max=2.73D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.39D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.33D-09 Max=3.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.04 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033728 -0.000106038 0.000252502 2 6 -0.000013703 -0.000336890 -0.000282999 3 6 -0.000014882 0.000336810 -0.000283031 4 6 -0.000034100 0.000105930 0.000252485 5 1 0.000051721 0.000045544 0.000091048 6 1 0.000051875 -0.000045350 0.000091047 7 6 0.000007862 -0.000078051 0.000172292 8 1 -0.000055808 0.000015824 0.000005154 9 6 0.000007598 0.000078102 0.000172291 10 1 -0.000055758 -0.000016024 0.000005153 11 1 0.000002549 -0.000262106 -0.000026427 12 1 0.000001624 0.000262117 -0.000026448 13 1 0.000021270 -0.000021495 0.000094813 14 1 0.000021192 0.000021577 0.000094801 15 1 0.000021351 -0.000116127 -0.000306339 16 1 0.000020937 0.000116175 -0.000306342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336890 RMS 0.000145669 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 5.96950 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248960 -0.671186 -0.245972 2 6 0 -0.082753 -1.406961 0.301598 3 6 0 -0.087703 1.406686 0.301478 4 6 0 -1.251315 0.666767 -0.246027 5 1 0 -2.088880 -1.267479 -0.627185 6 1 0 -2.093329 1.260067 -0.627289 7 6 0 1.236717 -0.757082 -0.077530 8 1 0 2.028854 -1.127307 0.626051 9 6 0 1.234040 0.761423 -0.077618 10 1 0 2.024889 1.134521 0.625893 11 1 0 -0.094696 2.470050 -0.056547 12 1 0 -0.086000 -2.470371 -0.056345 13 1 0 1.520683 1.119336 -1.102931 14 1 0 1.524656 -1.114100 -1.102791 15 1 0 -0.175038 -1.434616 1.423000 16 1 0 -0.180072 1.434101 1.422878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483656 0.000000 3 C 2.442493 2.813651 0.000000 4 C 1.337955 2.442494 1.483656 0.000000 5 H 1.098341 2.215093 3.466739 2.141986 0.000000 6 H 2.141986 3.466740 2.215094 1.098341 2.527550 7 C 2.492858 1.518908 2.565078 2.871592 3.409138 8 H 3.422357 2.154614 3.317572 3.839105 4.306504 9 C 2.871585 2.565081 1.518908 2.492852 3.931954 10 H 3.839116 3.317598 2.154615 3.422361 4.925739 11 H 3.351951 3.893537 1.122040 2.150698 4.274520 12 H 2.150697 1.122040 3.893535 3.351951 2.405065 13 H 3.407531 3.305433 2.154493 2.936507 4.353408 14 H 2.936538 2.154494 3.305455 3.407572 3.647926 15 H 2.126405 1.125533 3.055886 2.891338 2.809624 16 H 2.891334 3.055875 1.125532 2.126407 3.891637 6 7 8 9 10 6 H 0.000000 7 C 3.931963 0.000000 8 H 4.925729 1.122307 0.000000 9 C 3.409130 1.518508 2.166606 0.000000 10 H 4.306501 2.166606 2.261832 1.122307 0.000000 11 H 2.405066 3.491058 4.232775 2.164576 2.596536 12 H 4.274519 2.164576 2.596553 3.491053 4.232795 13 H 3.647893 2.157088 2.880108 1.123180 1.800913 14 H 4.353457 1.123180 1.800912 2.157087 2.880084 15 H 3.891638 2.168800 2.363621 3.009974 3.474985 16 H 2.809631 3.009950 3.474925 2.168801 2.363638 11 12 13 14 15 11 H 0.000000 12 H 4.940429 0.000000 13 H 2.351339 4.069738 0.000000 14 H 4.069774 2.351326 2.233440 0.000000 15 H 4.176354 1.808087 3.972212 3.061260 0.000000 16 H 1.808087 4.176344 3.061267 3.972207 2.868721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768500 4.6647823 2.6133115 Standard basis: VSTO-6G (5D, 7F) Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2138737450 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. 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=883444. SCF Done: E(RAM1) = -0.109916902158E-01 A.U. after 10 cycles Convg = 0.4071D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.29D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.03D-02 Max=1.82D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=1.70D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.38D-04 Max=1.28D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.77D-05 Max=3.23D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.80D-06 Max=2.41D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.78D-07 Max=2.74D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.32D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.34D-09 Max=3.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.14 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032577 -0.000112755 0.000086312 2 6 -0.000034439 -0.000141012 0.000001434 3 6 -0.000034942 0.000140872 0.000001429 4 6 0.000032180 0.000112873 0.000086289 5 1 0.000075467 0.000038281 0.000049116 6 1 0.000075602 -0.000038012 0.000049119 7 6 -0.000033864 -0.000083586 0.000042031 8 1 -0.000045837 0.000012643 -0.000025238 9 6 -0.000034164 0.000083450 0.000041994 10 1 -0.000045773 -0.000012800 -0.000025228 11 1 -0.000003103 -0.000265766 0.000058125 12 1 -0.000004038 0.000265789 0.000058111 13 1 -0.000013065 -0.000017165 0.000078524 14 1 -0.000013129 0.000017131 0.000078549 15 1 0.000023320 -0.000029968 -0.000290300 16 1 0.000023208 0.000030025 -0.000290268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290300 RMS 0.000098113 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 6.21896 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000842 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.111655 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.12265 -6.21896 2 -0.12260 -5.96950 3 -0.12248 -5.72010 4 -0.12228 -5.47071 5 -0.12199 -5.22133 6 -0.12159 -4.97195 7 -0.12107 -4.72257 8 -0.12040 -4.47328 9 -0.11953 -4.22654 10 -0.11805 -3.98799 11 -0.11476 -3.74000 12 -0.10941 -3.49082 13 -0.10233 -3.24150 14 -0.09393 -2.99214 15 -0.08463 -2.74278 16 -0.07476 -2.49342 17 -0.06464 -2.24406 18 -0.05450 -1.99471 19 -0.04455 -1.74536 20 -0.03495 -1.49603 21 -0.02589 -1.24670 22 -0.01760 -0.99738 23 -0.01039 -0.74805 24 -0.00474 -0.49872 25 -0.00117 -0.24940 26 0.00000 0.00000 -------------------------------------------------------------------------- Total number of points: 25 Total number of gradient calculations: 26 Total number of Hessian calculations: 26 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248960 -0.671186 -0.245972 2 6 0 -0.082753 -1.406961 0.301598 3 6 0 -0.087703 1.406686 0.301478 4 6 0 -1.251315 0.666767 -0.246027 5 1 0 -2.088880 -1.267479 -0.627185 6 1 0 -2.093329 1.260067 -0.627289 7 6 0 1.236717 -0.757082 -0.077530 8 1 0 2.028854 -1.127307 0.626051 9 6 0 1.234040 0.761423 -0.077618 10 1 0 2.024889 1.134521 0.625893 11 1 0 -0.094696 2.470050 -0.056547 12 1 0 -0.086000 -2.470371 -0.056345 13 1 0 1.520683 1.119336 -1.102931 14 1 0 1.524656 -1.114100 -1.102791 15 1 0 -0.175038 -1.434616 1.423000 16 1 0 -0.180072 1.434101 1.422878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483656 0.000000 3 C 2.442493 2.813651 0.000000 4 C 1.337955 2.442494 1.483656 0.000000 5 H 1.098341 2.215093 3.466739 2.141986 0.000000 6 H 2.141986 3.466740 2.215094 1.098341 2.527550 7 C 2.492858 1.518908 2.565078 2.871592 3.409138 8 H 3.422357 2.154614 3.317572 3.839105 4.306504 9 C 2.871585 2.565081 1.518908 2.492852 3.931954 10 H 3.839116 3.317598 2.154615 3.422361 4.925739 11 H 3.351951 3.893537 1.122040 2.150698 4.274520 12 H 2.150697 1.122040 3.893535 3.351951 2.405065 13 H 3.407531 3.305433 2.154493 2.936507 4.353408 14 H 2.936538 2.154494 3.305455 3.407572 3.647926 15 H 2.126405 1.125533 3.055886 2.891338 2.809624 16 H 2.891334 3.055875 1.125532 2.126407 3.891637 6 7 8 9 10 6 H 0.000000 7 C 3.931963 0.000000 8 H 4.925729 1.122307 0.000000 9 C 3.409130 1.518508 2.166606 0.000000 10 H 4.306501 2.166606 2.261832 1.122307 0.000000 11 H 2.405066 3.491058 4.232775 2.164576 2.596536 12 H 4.274519 2.164576 2.596553 3.491053 4.232795 13 H 3.647893 2.157088 2.880108 1.123180 1.800913 14 H 4.353457 1.123180 1.800912 2.157087 2.880084 15 H 3.891638 2.168800 2.363621 3.009974 3.474985 16 H 2.809631 3.009950 3.474925 2.168801 2.363638 11 12 13 14 15 11 H 0.000000 12 H 4.940429 0.000000 13 H 2.351339 4.069738 0.000000 14 H 4.069774 2.351326 2.233440 0.000000 15 H 4.176354 1.808087 3.972212 3.061260 0.000000 16 H 1.808087 4.176344 3.061267 3.972207 2.868721 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768500 4.6647823 2.6133115 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.42144 -1.15782 -1.15351 -0.88313 -0.83611 Alpha occ. eigenvalues -- -0.64910 -0.62438 -0.60059 -0.53205 -0.50180 Alpha occ. eigenvalues -- -0.50072 -0.47877 -0.47295 -0.42308 -0.42023 Alpha occ. eigenvalues -- -0.39661 -0.35164 Alpha virt. eigenvalues -- 0.04862 0.13675 0.14331 0.14439 0.15820 Alpha virt. eigenvalues -- 0.15968 0.16479 0.16617 0.17336 0.17788 Alpha virt. eigenvalues -- 0.18067 0.18472 0.18956 0.19431 0.19504 Alpha virt. eigenvalues -- 0.21304 0.22242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167291 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129434 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.129434 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167291 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.875939 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875938 7 C 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 H 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 C 4.149957 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.924556 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.149957 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.924555 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.917461 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.917461 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.922200 0.000000 0.000000 0.000000 14 H 0.000000 0.922200 0.000000 0.000000 15 H 0.000000 0.000000 0.913164 0.000000 16 H 0.000000 0.000000 0.000000 0.913163 Mulliken atomic charges: 1 1 C -0.167291 2 C -0.129434 3 C -0.129434 4 C -0.167291 5 H 0.124061 6 H 0.124062 7 C -0.149957 8 H 0.075444 9 C -0.149957 10 H 0.075445 11 H 0.082539 12 H 0.082539 13 H 0.077800 14 H 0.077800 15 H 0.086836 16 H 0.086837 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043229 2 C 0.039941 3 C 0.039941 4 C -0.043229 7 C 0.003288 9 C 0.003288 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129246 2 C -0.015032 3 C -0.015031 4 C -0.129247 5 H 0.097313 6 H 0.097313 7 C -0.023386 8 H 0.011025 9 C -0.023386 10 H 0.011026 11 H 0.024775 12 H 0.024775 13 H 0.014423 14 H 0.014423 15 H 0.020128 16 H 0.020129 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.031933 2 C 0.029872 3 C 0.029873 4 C -0.031934 5 H 0.000000 6 H 0.000000 7 C 0.002063 8 H 0.000000 9 C 0.002063 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2041 Y= 0.0004 Z= 0.1330 Tot= 0.2436 N-N= 1.452138737450D+02 E-N=-2.460014589726D+02 KE=-2.164044684455D+01 Exact polarizability: 43.673 -0.035 63.455 4.366 0.007 37.292 Approx polarizability: 26.956 -0.029 43.767 2.904 0.004 24.595 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032577 -0.000112755 0.000086312 2 6 -0.000034439 -0.000141012 0.000001434 3 6 -0.000034942 0.000140872 0.000001429 4 6 0.000032180 0.000112873 0.000086289 5 1 0.000075467 0.000038281 0.000049116 6 1 0.000075602 -0.000038012 0.000049119 7 6 -0.000033864 -0.000083586 0.000042031 8 1 -0.000045837 0.000012643 -0.000025238 9 6 -0.000034164 0.000083450 0.000041994 10 1 -0.000045773 -0.000012800 -0.000025228 11 1 -0.000003103 -0.000265766 0.000058125 12 1 -0.000004038 0.000265789 0.000058111 13 1 -0.000013065 -0.000017165 0.000078524 14 1 -0.000013129 0.000017131 0.000078549 15 1 0.000023320 -0.000029968 -0.000290300 16 1 0.000023208 0.000030025 -0.000290268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290300 RMS 0.000098113 This type of calculation cannot be archived. IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 12:50:26 2012.