Entering Link 1 = C:\G09W\l1.exe PID= 3164. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 18-Mar-2013 ****************************************** %NoSave %chk=E:\3rdyearcomplab\Module3\dielsalder\TS\dielsalder_ts_IRC.chk --------------------------------------------------------------- # irc=(maxpoints=100,calcall) ram1 scrf=check geom=connectivity --------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,40=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=700000,70=2,71=2,116=1/1,2,3; 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=10,42=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=700000,70=5,71=2,116=1,135=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=10,42=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; --------- diels_IRC --------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.25481 -0.69927 -0.28661 C -1.25536 0.69825 -0.28668 H -1.84276 -1.22353 -1.057 H -1.84372 1.22191 -1.05718 C -0.38308 -1.41429 0.51241 H -0.27126 -2.49825 0.37059 H -0.08891 -1.04713 1.50757 C -0.38428 1.41426 0.51215 H -0.27321 2.49822 0.3699 H -0.08977 1.04754 1.50736 C 1.45611 -0.69097 -0.25222 H 2.00126 -1.24125 0.52911 H 1.30072 -1.24049 -1.19196 C 1.45588 0.69189 -0.25189 H 1.30041 1.2418 -1.19138 H 2.00037 1.24199 0.53 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. 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 -1.254806 -0.699273 -0.286605 2 6 0 -1.255357 0.698252 -0.286677 3 1 0 -1.842756 -1.223527 -1.057001 4 1 0 -1.843716 1.221906 -1.057179 5 6 0 -0.383075 -1.414294 0.512407 6 1 0 -0.271256 -2.498245 0.370590 7 1 0 -0.088905 -1.047126 1.507567 8 6 0 -0.384280 1.414259 0.512150 9 1 0 -0.273211 2.498216 0.369904 10 1 0 -0.089765 1.047543 1.507364 11 6 0 1.456111 -0.690970 -0.252221 12 1 0 2.001258 -1.241253 0.529108 13 1 0 1.300720 -1.240490 -1.191963 14 6 0 1.455880 0.691890 -0.251888 15 1 0 1.300413 1.241803 -1.191376 16 1 0 2.000372 1.241986 0.529995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397525 0.000000 3 H 1.101834 2.152132 0.000000 4 H 2.152099 1.101841 2.445433 0.000000 5 C 1.381879 2.421211 2.151767 3.398032 0.000000 6 H 2.153039 3.408526 2.476395 4.283769 1.098893 7 H 2.167805 2.761570 3.111932 3.847829 1.100769 8 C 2.421331 1.381870 3.398132 2.151685 2.828553 9 H 3.408587 2.153040 4.283795 2.476291 3.916645 10 H 2.761704 2.167762 3.847948 3.111853 2.671444 11 C 2.711148 3.046832 3.437123 3.898193 2.119070 12 H 3.400159 3.877206 4.158425 4.833972 2.390662 13 H 2.764652 3.333436 3.146418 3.996128 2.402135 14 C 3.047025 2.711468 3.898465 3.437549 2.898605 15 H 3.333996 2.765120 3.996926 3.147054 3.576571 16 H 3.877049 3.400349 4.833937 4.158911 3.568887 6 7 8 9 10 6 H 0.000000 7 H 1.852489 0.000000 8 C 3.916695 2.671426 0.000000 9 H 4.996461 3.727961 1.098878 0.000000 10 H 3.727976 2.094669 1.100759 1.852544 0.000000 11 C 2.576419 2.368708 2.898843 3.680829 2.916899 12 H 2.601822 2.315998 3.569709 4.379747 3.250838 13 H 2.548456 3.042353 3.576439 4.346793 3.801961 14 C 3.680685 2.916542 2.119377 2.576663 2.368644 15 H 4.347165 3.801801 2.402068 2.548031 3.041961 16 H 4.378930 3.249732 2.390933 2.602484 2.315541 11 12 13 14 15 11 C 0.000000 12 H 1.100214 0.000000 13 H 1.099652 1.858182 0.000000 14 C 1.382860 2.155095 2.154509 0.000000 15 H 2.154499 3.101099 2.482293 1.099642 0.000000 16 H 2.155087 2.483239 3.101184 1.100190 1.858241 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): 4.3763977 3.8583915 2.4541278 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 142.1997098646 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) = 0.111654683316 A.U. after 14 cycles Convg = 0.7010D-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=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-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=2.17D-07 Max=1.30D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.97D-08 Max=2.13D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.68D-09 Max=1.97D-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 -- -1.36475 -1.17081 -1.10552 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61837 -0.58401 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20522 0.20546 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165130 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878522 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878549 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169115 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897625 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890071 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169163 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897605 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890068 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212113 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895357 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.892025 0.000000 0.000000 0.000000 14 C 0.000000 4.212160 0.000000 0.000000 15 H 0.000000 0.000000 0.892006 0.000000 16 H 0.000000 0.000000 0.000000 0.895358 Mulliken atomic charges: 1 1 C -0.165134 2 C -0.165130 3 H 0.121478 4 H 0.121451 5 C -0.169115 6 H 0.102375 7 H 0.109929 8 C -0.169163 9 H 0.102395 10 H 0.109932 11 C -0.212113 12 H 0.104643 13 H 0.107975 14 C -0.212160 15 H 0.107994 16 H 0.104642 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043656 2 C -0.043678 5 C 0.043189 8 C 0.043164 11 C 0.000505 14 C 0.000476 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168976 2 C -0.168899 3 H 0.101558 4 H 0.101511 5 C -0.032783 6 H 0.067327 7 H 0.044891 8 C -0.032874 9 H 0.067343 10 H 0.044902 11 C -0.129057 12 H 0.064666 13 H 0.052382 14 C -0.129105 15 H 0.052425 16 H 0.064650 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067418 2 C -0.067387 3 H 0.000000 4 H 0.000000 5 C 0.079436 6 H 0.000000 7 H 0.000000 8 C 0.079371 9 H 0.000000 10 H 0.000000 11 C -0.012009 12 H 0.000000 13 H 0.000000 14 C -0.012030 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= 0.5458 Y= 0.0000 Z= 0.1267 Tot= 0.5603 N-N= 1.421997098646D+02 E-N=-2.403671010749D+02 KE=-2.140088000736D+01 Exact polarizability: 66.763 -0.002 74.363 8.393 0.003 41.024 Approx polarizability: 55.348 0.001 63.272 7.302 0.004 28.361 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 0.000006773 0.000066953 0.000034198 2 6 -0.000003364 -0.000035381 0.000000342 3 1 0.000007176 0.000000967 -0.000002492 4 1 0.000003734 -0.000002187 -0.000006009 5 6 -0.000015538 -0.000007444 -0.000008143 6 1 0.000003588 0.000002521 -0.000003903 7 1 0.000000903 0.000004302 -0.000002173 8 6 -0.000008710 -0.000035255 -0.000010913 9 1 -0.000000094 0.000001837 0.000002175 10 1 -0.000000476 0.000003981 0.000006065 11 6 0.000012182 -0.000072589 -0.000011988 12 1 -0.000001193 0.000011124 0.000009306 13 1 0.000003246 -0.000014389 0.000002913 14 6 -0.000024361 0.000058016 -0.000020334 15 1 0.000005754 0.000020868 0.000004015 16 1 0.000010379 -0.000003323 0.000006942 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072589 RMS 0.000020422 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 0.2495 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 -1.226605 -0.704212 -0.280614 2 6 0 -1.227160 0.703212 -0.280688 3 1 0 -1.810120 -1.220837 -1.059854 4 1 0 -1.811079 1.219239 -1.060032 5 6 0 -0.373035 -1.418897 0.520529 6 1 0 -0.248779 -2.500970 0.377065 7 1 0 -0.048340 -1.042964 1.502994 8 6 0 -0.374236 1.418868 0.520264 9 1 0 -0.250741 2.500959 0.376380 10 1 0 -0.049190 1.043409 1.502785 11 6 0 1.497982 -0.684061 -0.254575 12 1 0 2.016436 -1.244578 0.537751 13 1 0 1.315550 -1.243684 -1.183605 14 6 0 1.497750 0.685013 -0.254235 15 1 0 1.315216 1.245016 -1.183007 16 1 0 2.015568 1.245316 0.538627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407424 0.000000 3 H 1.102092 2.156132 0.000000 4 H 2.156099 1.102099 2.440076 0.000000 5 C 1.371564 2.423804 2.145239 3.394982 0.000000 6 H 2.148727 3.414184 2.478158 4.283221 1.098592 7 H 2.164329 2.760483 3.115076 3.846285 1.100904 8 C 2.423924 1.371557 3.395082 2.145158 2.837766 9 H 3.414245 2.148727 4.283246 2.478052 3.924411 10 H 2.760615 2.164284 3.846401 3.114996 2.670702 11 C 2.724786 3.058040 3.446758 3.901435 2.154408 12 H 3.388072 3.871001 4.146739 4.824228 2.395883 13 H 2.751177 3.327317 3.128202 3.982093 2.405429 14 C 3.058227 2.725100 3.901704 3.447181 2.920023 15 H 3.327861 2.751619 3.982879 3.128819 3.584502 16 H 3.870852 3.388280 4.824203 4.147241 3.578237 6 7 8 9 10 6 H 0.000000 7 H 1.853017 0.000000 8 C 3.924459 2.670690 0.000000 9 H 5.001929 3.724193 1.098578 0.000000 10 H 3.724205 2.086373 1.100896 1.853069 0.000000 11 C 2.598326 2.368327 2.920255 3.687884 2.909675 12 H 2.595292 2.288153 3.579046 4.381231 3.230014 13 H 2.542357 3.019652 3.584373 4.348468 3.782856 14 C 3.687735 2.909322 2.154699 2.598568 2.368247 15 H 4.348829 3.782689 2.405329 2.541909 3.019227 16 H 4.380413 3.228923 2.396168 2.595981 2.287705 11 12 13 14 15 11 C 0.000000 12 H 1.100343 0.000000 13 H 1.099798 1.858577 0.000000 14 C 1.369074 2.149325 2.148673 0.000000 15 H 2.148657 3.106573 2.488700 1.099791 0.000000 16 H 2.149316 2.489894 3.106642 1.100320 1.858632 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): 4.3623036 3.8230251 2.4375312 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 142.0961485031 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) = 0.110705202015 A.U. after 13 cycles Convg = 0.4635D-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=3.59D-01 Max=3.93D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.69D-02 Max=2.58D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.64D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.66D-04 Max=7.92D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.32D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.55D-05 Max=8.30D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.96D-06 Max=9.04D-06 LinEq1: Iter= 7 NonCon= 51 RMS=1.97D-07 Max=1.22D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.86D-08 Max=1.97D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.68D-09 Max=1.98D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 59.23 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 0.000568450 -0.002638212 0.000926405 2 6 0.000555714 0.002670059 0.000891461 3 1 0.000327037 0.000178730 -0.000315708 4 1 0.000323659 -0.000179786 -0.000319202 5 6 -0.010482488 -0.003575517 0.003645809 6 1 -0.000344157 -0.000170155 0.000211043 7 1 0.000617926 0.000083400 -0.000734509 8 6 -0.010473092 0.003524561 0.003637868 9 1 -0.000348262 0.000174402 0.000217153 10 1 0.000616890 -0.000074824 -0.000726636 11 6 0.010523008 0.002819528 -0.004212351 12 1 -0.000644898 -0.000020527 0.000072598 13 1 -0.000546986 -0.000035947 0.000424814 14 6 0.010484821 -0.002825620 -0.004215495 15 1 -0.000545736 0.000042129 0.000426825 16 1 -0.000631886 0.000027780 0.000069925 ------------------------------------------------------------------- Cartesian Forces: Max 0.010523008 RMS 0.003428704 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 0.24939 # 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 -1.225546 -0.708507 -0.278985 2 6 0 -1.226115 0.707545 -0.279105 3 1 0 -1.804948 -1.218120 -1.066059 4 1 0 -1.805924 1.216529 -1.066290 5 6 0 -0.389471 -1.424349 0.525589 6 1 0 -0.255964 -2.504854 0.381106 7 1 0 -0.036068 -1.040141 1.494439 8 6 0 -0.390654 1.424265 0.525317 9 1 0 -0.257968 2.504827 0.380503 10 1 0 -0.036963 1.040628 1.494281 11 6 0 1.514125 -0.678770 -0.261006 12 1 0 2.007337 -1.247105 0.541412 13 1 0 1.305560 -1.246430 -1.179303 14 6 0 1.513844 0.679732 -0.260665 15 1 0 1.305195 1.247789 -1.178695 16 1 0 2.006566 1.247869 0.542184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.416052 0.000000 3 H 1.102224 2.159289 0.000000 4 H 2.159271 1.102227 2.434650 0.000000 5 C 1.363375 2.427442 2.139964 3.393325 0.000000 6 H 2.145384 3.420026 2.479782 4.283226 1.098267 7 H 2.160988 2.759724 3.117172 3.844773 1.100536 8 C 2.427481 1.363370 3.393362 2.139943 2.848614 9 H 3.420035 2.145370 4.283225 2.479735 3.934052 10 H 2.759833 2.161001 3.844874 3.117161 2.671842 11 C 2.739892 3.071012 3.457637 3.906836 2.190502 12 H 3.378561 3.866409 4.137429 4.816136 2.403405 13 H 2.739787 3.322311 3.112697 3.969921 2.410693 14 C 3.071124 2.740162 3.907029 3.458040 2.944140 15 H 3.322833 2.740192 3.970690 3.113306 3.593994 16 H 3.866300 3.378859 4.816137 4.138025 3.589152 6 7 8 9 10 6 H 0.000000 7 H 1.852902 0.000000 8 C 3.934071 2.671746 0.000000 9 H 5.009681 3.722484 1.098266 0.000000 10 H 3.722574 2.080769 1.100531 1.852896 0.000000 11 C 2.622996 2.369658 2.944358 3.699613 2.905725 12 H 2.594256 2.264200 3.589824 4.385714 3.212607 13 H 2.541036 2.998569 3.593812 4.353107 3.765774 14 C 3.699415 2.905268 2.190710 2.623240 2.369617 15 H 4.353450 3.765535 2.410540 2.540614 2.998183 16 H 4.384964 3.211562 2.403760 2.595033 2.263945 11 12 13 14 15 11 C 0.000000 12 H 1.100063 0.000000 13 H 1.099548 1.858320 0.000000 14 C 1.358502 2.144659 2.144150 0.000000 15 H 2.144163 3.110670 2.494219 1.099546 0.000000 16 H 2.144656 2.494974 3.110700 1.100055 1.858317 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): 4.3435719 3.7829827 2.4180837 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 141.9501457543 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) = 0.108376248081 A.U. after 13 cycles Convg = 0.2456D-08 -V/T = 1.0051 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=3.90D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.51D-02 Max=2.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.70D-03 Max=3.66D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.88D-04 Max=8.06D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.23D-04 Max=9.30D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.12D-05 Max=8.23D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.56D-06 Max=9.13D-06 LinEq1: Iter= 7 NonCon= 49 RMS=1.74D-07 Max=1.05D-06 LinEq1: Iter= 8 NonCon= 7 RMS=2.55D-08 Max=1.76D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.18D-09 Max=1.38D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 57.50 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 0.000566987 -0.003596469 0.001181091 2 6 0.000564517 0.003604085 0.001169821 3 1 0.000428907 0.000256927 -0.000492863 4 1 0.000429716 -0.000256211 -0.000493872 5 6 -0.016276015 -0.005899267 0.005813457 6 1 -0.000743099 -0.000370205 0.000419018 7 1 0.000874953 0.000105866 -0.000908628 8 6 -0.016270773 0.005879746 0.005805139 9 1 -0.000743191 0.000369539 0.000420441 10 1 0.000874840 -0.000107852 -0.000907597 11 6 0.016617818 0.003997053 -0.006616436 12 1 -0.000737881 -0.000115876 0.000129494 13 1 -0.000725582 -0.000098038 0.000482674 14 6 0.016602956 -0.003983184 -0.006613539 15 1 -0.000728901 0.000097115 0.000482860 16 1 -0.000735254 0.000116772 0.000128941 ------------------------------------------------------------------- Cartesian Forces: Max 0.016617818 RMS 0.005353388 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 = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 0.49870 # 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 -1.225000 -0.712091 -0.277790 2 6 0 -1.225570 0.711134 -0.277919 3 1 0 -1.800470 -1.215355 -1.071998 4 1 0 -1.801438 1.213771 -1.072240 5 6 0 -0.405777 -1.430289 0.531185 6 1 0 -0.266144 -2.509726 0.386539 7 1 0 -0.025723 -1.038495 1.486455 8 6 0 -0.406956 1.430188 0.530907 9 1 0 -0.268150 2.509689 0.385949 10 1 0 -0.026619 1.038968 1.486295 11 6 0 1.530734 -0.674642 -0.267582 12 1 0 2.000678 -1.249447 0.543804 13 1 0 1.297515 -1.248639 -1.175695 14 6 0 1.530442 0.675618 -0.267237 15 1 0 1.297114 1.249991 -1.175083 16 1 0 1.999924 1.250210 0.544559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423226 0.000000 3 H 1.102364 2.161581 0.000000 4 H 2.161567 1.102367 2.429126 0.000000 5 C 1.356973 2.431544 2.135782 3.392624 0.000000 6 H 2.142948 3.425776 2.481306 4.283642 1.097999 7 H 2.158093 2.759320 3.118764 3.843537 1.100220 8 C 2.431573 1.356970 3.392652 2.135766 2.860478 9 H 3.425782 2.142936 4.283640 2.481268 3.945056 10 H 2.759406 2.158104 3.843616 3.118756 2.674552 11 C 2.756007 3.085076 3.469348 3.913687 2.226905 12 H 3.371760 3.863649 4.130460 4.809898 2.413273 13 H 2.730786 3.318534 3.099899 3.959504 2.418189 14 C 3.085175 2.756261 3.913872 3.469735 2.970062 15 H 3.319030 2.731155 3.960251 3.100470 3.604871 16 H 3.863550 3.372075 4.809913 4.131068 3.601757 6 7 8 9 10 6 H 0.000000 7 H 1.852603 0.000000 8 C 3.945072 2.674473 0.000000 9 H 5.019415 3.722834 1.097999 0.000000 10 H 3.722910 2.077462 1.100217 1.852599 0.000000 11 C 2.650316 2.373097 2.970276 3.715246 2.904805 12 H 2.598368 2.244859 3.602403 4.393586 3.199228 13 H 2.544788 2.980295 3.604695 4.360627 3.751355 14 C 3.715045 2.904353 2.227088 2.650548 2.373044 15 H 4.360953 3.751113 2.418001 2.544350 2.979889 16 H 4.392853 3.198216 2.413639 2.599155 2.244631 11 12 13 14 15 11 C 0.000000 12 H 1.099815 0.000000 13 H 1.099333 1.857718 0.000000 14 C 1.350260 2.141211 2.140635 0.000000 15 H 2.140642 3.113962 2.498630 1.099332 0.000000 16 H 2.141207 2.499657 3.113985 1.099810 1.857717 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): 4.3218721 3.7394015 2.3966933 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 141.7684266681 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) = 0.105390977976 A.U. after 12 cycles Convg = 0.5584D-08 -V/T = 1.0049 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=3.48D-01 Max=3.85D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.31D-02 Max=2.82D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.63D-03 Max=3.85D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.60D-04 Max=7.68D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.12D-04 Max=7.71D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.40D-06 Max=5.57D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.17D-06 Max=9.02D-06 LinEq1: Iter= 7 NonCon= 37 RMS=1.45D-07 Max=7.38D-07 LinEq1: Iter= 8 NonCon= 3 RMS=2.16D-08 Max=1.49D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.79D-09 Max=1.07D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 55.87 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 0.000158690 -0.003355245 0.000969695 2 6 0.000157144 0.003360514 0.000960755 3 1 0.000406053 0.000284304 -0.000531990 4 1 0.000406802 -0.000283765 -0.000532869 5 6 -0.018318471 -0.007124566 0.006981412 6 1 -0.001160766 -0.000527522 0.000612091 7 1 0.000797305 0.000017774 -0.000884804 8 6 -0.018313936 0.007105136 0.006973600 9 1 -0.001160876 0.000526502 0.000613293 10 1 0.000797154 -0.000018989 -0.000885095 11 6 0.019254977 0.003403397 -0.007623679 12 1 -0.000529848 -0.000131771 0.000062613 13 1 -0.000602976 -0.000104580 0.000421120 14 6 0.019242957 -0.003387138 -0.007619244 15 1 -0.000606152 0.000103965 0.000421783 16 1 -0.000528056 0.000131983 0.000061321 ------------------------------------------------------------------- Cartesian Forces: Max 0.019254977 RMS 0.006096322 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 = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 0.74802 # 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 -1.224925 -0.714955 -0.276955 2 6 0 -1.225496 0.714002 -0.277091 3 1 0 -1.796792 -1.212579 -1.077516 4 1 0 -1.797753 1.210999 -1.077765 5 6 0 -0.421883 -1.436598 0.537187 6 1 0 -0.279936 -2.515643 0.393525 7 1 0 -0.017750 -1.038238 1.479436 8 6 0 -0.423059 1.436480 0.536902 9 1 0 -0.281943 2.515595 0.392946 10 1 0 -0.018646 1.038700 1.479273 11 6 0 1.547702 -0.671651 -0.274260 12 1 0 1.997155 -1.251445 0.544818 13 1 0 1.292073 -1.250460 -1.172993 14 6 0 1.547401 0.672641 -0.273911 15 1 0 1.291640 1.251809 -1.172375 16 1 0 1.996416 1.252209 0.545560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.428957 0.000000 3 H 1.102524 2.163047 0.000000 4 H 2.163037 1.102526 2.423578 0.000000 5 C 1.352210 2.435964 2.132563 3.392765 0.000000 6 H 2.141267 3.431387 2.482496 4.284428 1.097782 7 H 2.155619 2.759417 3.119837 3.842753 1.099930 8 C 2.435986 1.352208 3.392787 2.132552 2.873078 9 H 3.431390 2.141256 4.284426 2.482467 3.957299 10 H 2.759484 2.155627 3.842815 3.119832 2.679034 11 C 2.772966 3.100108 3.481877 3.921997 2.263373 12 H 3.368223 3.863159 4.126440 4.806010 2.426125 13 H 2.724872 3.316611 3.090573 3.951566 2.428376 14 C 3.100197 2.773208 3.922176 3.482250 2.997474 15 H 3.317083 2.725206 3.952293 3.091111 3.617499 16 H 3.863069 3.368552 4.806037 4.127058 3.616341 6 7 8 9 10 6 H 0.000000 7 H 1.852206 0.000000 8 C 3.957312 2.678969 0.000000 9 H 5.031238 3.725586 1.097783 0.000000 10 H 3.725651 2.076938 1.099928 1.852202 0.000000 11 C 2.680766 2.379175 2.997682 3.735144 2.907511 12 H 2.608875 2.231324 3.616965 4.405444 3.190834 13 H 2.554579 2.965814 3.617329 4.371826 3.740688 14 C 3.734941 2.907066 2.263533 2.680985 2.379109 15 H 4.372138 3.740444 2.428153 2.554124 2.965384 16 H 4.404725 3.189849 2.426498 2.609666 2.231117 11 12 13 14 15 11 C 0.000000 12 H 1.099571 0.000000 13 H 1.099130 1.856883 0.000000 14 C 1.344292 2.138855 2.138190 0.000000 15 H 2.138195 3.116534 2.502269 1.099130 0.000000 16 H 2.138851 2.503654 3.116549 1.099567 1.856882 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): 4.2977018 3.6926245 2.3735796 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 141.5507541033 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) = 0.102238164726 A.U. after 11 cycles Convg = 0.9790D-08 -V/T = 1.0048 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=3.43D-01 Max=3.80D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.14D-02 Max=2.88D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.49D-03 Max=3.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.12D-04 Max=7.13D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.01D-04 Max=6.29D-04 LinEq1: Iter= 5 NonCon= 51 RMS=8.57D-06 Max=4.58D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.56D-07 Max=4.81D-06 LinEq1: Iter= 7 NonCon= 27 RMS=1.08D-07 Max=8.36D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.56D-08 Max=1.02D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.37D-09 Max=1.30D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.48 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 -0.000277802 -0.002661525 0.000662105 2 6 -0.000278278 0.002664910 0.000655146 3 1 0.000319852 0.000277578 -0.000486411 4 1 0.000320582 -0.000277184 -0.000487095 5 6 -0.018082099 -0.007378198 0.007242324 6 1 -0.001519143 -0.000625420 0.000760076 7 1 0.000571700 -0.000108821 -0.000742456 8 6 -0.018079170 0.007360689 0.007235085 9 1 -0.001519255 0.000624202 0.000760926 10 1 0.000571743 0.000107688 -0.000742857 11 6 0.019525606 0.002383354 -0.007681553 12 1 -0.000193868 -0.000118906 -0.000048083 13 1 -0.000340337 -0.000085373 0.000299253 14 6 0.019516010 -0.002367268 -0.007677504 15 1 -0.000343171 0.000085054 0.000300019 16 1 -0.000192370 0.000119221 -0.000048976 ------------------------------------------------------------------- Cartesian Forces: Max 0.019525606 RMS 0.006095596 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= -0.0027927650 Current lowest Hessian eigenvalue = 0.0001582036 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 = 0.24931 NET REACTION COORDINATE UP TO THIS POINT = 0.99733 # 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 -1.225233 -0.717194 -0.276383 2 6 0 -1.225805 0.716244 -0.276524 3 1 0 -1.794015 -1.209846 -1.082446 4 1 0 -1.794968 1.208269 -1.082702 5 6 0 -0.437724 -1.443068 0.543401 6 1 0 -0.297552 -2.522489 0.402061 7 1 0 -0.012212 -1.039427 1.473600 8 6 0 -0.438897 1.442935 0.543110 9 1 0 -0.299560 2.522428 0.401490 10 1 0 -0.013107 1.039878 1.473432 11 6 0 1.564862 -0.669560 -0.280961 12 1 0 1.997024 -1.253112 0.544416 13 1 0 1.289501 -1.251914 -1.171312 14 6 0 1.564553 0.670565 -0.280609 15 1 0 1.289040 1.253262 -1.170688 16 1 0 1.996300 1.253879 0.545149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433438 0.000000 3 H 1.102703 2.163837 0.000000 4 H 2.163829 1.102705 2.418115 0.000000 5 C 1.348743 2.440486 2.130092 3.393510 0.000000 6 H 2.140086 3.436789 2.483182 4.285479 1.097622 7 H 2.153531 2.760094 3.120453 3.842529 1.099662 8 C 2.440502 1.348742 3.393526 2.130084 2.886003 9 H 3.436791 2.140078 4.285478 2.483160 3.970439 10 H 2.760146 2.153537 3.842577 3.120449 2.685196 11 C 2.790505 3.115813 3.495187 3.931601 2.299616 12 H 3.368065 3.865092 4.125594 4.804697 2.442147 13 H 2.722261 3.316783 3.085082 3.946429 2.441328 14 C 3.115894 2.790735 3.931776 3.495549 3.025813 15 H 3.317234 2.722565 3.947139 3.085590 3.631805 16 H 3.865012 3.368405 4.804736 4.126219 3.632904 6 7 8 9 10 6 H 0.000000 7 H 1.851779 0.000000 8 C 3.970448 2.685143 0.000000 9 H 5.044917 3.730790 1.097623 0.000000 10 H 3.730845 2.079305 1.099660 1.851774 0.000000 11 C 2.714488 2.387979 3.026017 3.759069 2.913770 12 H 2.626149 2.223977 3.633509 4.421474 3.187711 13 H 2.570720 2.955531 3.631641 4.386853 3.734136 14 C 3.758865 2.913332 2.299757 2.714696 2.387899 15 H 4.387153 3.733890 2.441075 2.570248 2.955079 16 H 4.420767 3.186752 2.442525 2.626942 2.223785 11 12 13 14 15 11 C 0.000000 12 H 1.099338 0.000000 13 H 1.098947 1.855887 0.000000 14 C 1.340125 2.137342 2.136570 0.000000 15 H 2.136572 3.118452 2.505176 1.098947 0.000000 16 H 2.137338 2.506992 3.118462 1.099335 1.855887 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): 4.2720762 3.6434639 2.3492186 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 141.3029751479 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) = 0.991931270884E-01 A.U. after 11 cycles Convg = 0.5971D-08 -V/T = 1.0046 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=3.39D-01 Max=3.76D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.99D-02 Max=2.93D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.34D-03 Max=3.78D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.59D-04 Max=6.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=9.16D-05 Max=4.93D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.90D-06 Max=4.32D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.91D-07 Max=4.24D-06 LinEq1: Iter= 7 NonCon= 21 RMS=1.02D-07 Max=5.16D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=5.23D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.48D-09 Max=7.20D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 53.36 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 -0.000587355 -0.001937882 0.000425047 2 6 -0.000587076 0.001939987 0.000419623 3 1 0.000213107 0.000251285 -0.000398416 4 1 0.000213762 -0.000251021 -0.000398944 5 6 -0.016684536 -0.006966592 0.006863548 6 1 -0.001767751 -0.000656174 0.000846518 7 1 0.000330129 -0.000223817 -0.000564022 8 6 -0.016682983 0.006951367 0.006857495 9 1 -0.001767880 0.000654808 0.000847072 10 1 0.000330216 0.000222818 -0.000564476 11 6 0.018423820 0.001507306 -0.007185370 12 1 0.000136517 -0.000096405 -0.000151377 13 1 -0.000060912 -0.000060249 0.000168359 14 6 0.018416479 -0.001492439 -0.007182183 15 1 -0.000063281 0.000060194 0.000169130 16 1 0.000137745 0.000096814 -0.000152004 ------------------------------------------------------------------- Cartesian Forces: Max 0.018423820 RMS 0.005687658 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 = 1.24665 # 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 -1.225837 -0.718923 -0.275979 2 6 0 -1.226408 0.717974 -0.276125 3 1 0 -1.792214 -1.207203 -1.086648 4 1 0 -1.793160 1.205629 -1.086909 5 6 0 -0.453262 -1.449514 0.549646 6 1 0 -0.318872 -2.530040 0.411995 7 1 0 -0.008873 -1.041982 1.468965 8 6 0 -0.454435 1.449367 0.549350 9 1 0 -0.320882 2.529964 0.411428 10 1 0 -0.009767 1.042423 1.468793 11 6 0 1.582075 -0.668117 -0.287610 12 1 0 2.000211 -1.254475 0.542703 13 1 0 1.289782 -1.253041 -1.170652 14 6 0 1.581760 0.669135 -0.287256 15 1 0 1.289295 1.254391 -1.170021 16 1 0 1.999498 1.255245 0.543429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436897 0.000000 3 H 1.102898 2.164115 0.000000 4 H 2.164108 1.102899 2.412833 0.000000 5 C 1.346213 2.444925 2.128136 3.394617 0.000000 6 H 2.139168 3.441908 2.483256 4.286661 1.097518 7 H 2.151789 2.761372 3.120698 3.842906 1.099414 8 C 2.444936 1.346212 3.394629 2.128130 2.898881 9 H 3.441909 2.139161 4.286661 2.483240 3.984077 10 H 2.761411 2.151794 3.842943 3.120695 2.692818 11 C 2.808395 3.131926 3.509259 3.942336 2.335418 12 H 3.371119 3.869380 4.127893 4.805976 2.461223 13 H 2.722877 3.319080 3.083481 3.944186 2.456874 14 C 3.132002 2.808616 3.942509 3.509610 3.054569 15 H 3.319514 2.723153 3.944882 3.083961 3.647583 16 H 3.869310 3.371469 4.806026 4.128525 3.651273 6 7 8 9 10 6 H 0.000000 7 H 1.851379 0.000000 8 C 3.984084 2.692775 0.000000 9 H 5.060004 3.738252 1.097519 0.000000 10 H 3.738297 2.084405 1.099413 1.851375 0.000000 11 C 2.751328 2.399260 3.054769 3.786505 2.923159 12 H 2.649962 2.222506 3.651861 4.441472 3.189575 13 H 2.592927 2.949344 3.647425 4.405490 3.731575 14 C 3.786301 2.922729 2.335543 2.751525 2.399168 15 H 4.405780 3.731329 2.456593 2.592439 2.948870 16 H 4.440777 3.188640 2.461607 2.650754 2.222327 11 12 13 14 15 11 C 0.000000 12 H 1.099124 0.000000 13 H 1.098788 1.854804 0.000000 14 C 1.337252 2.136400 2.135510 0.000000 15 H 2.135511 3.119813 2.507432 1.098788 0.000000 16 H 2.136397 2.509720 3.119819 1.099121 1.854805 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): 4.2460075 3.5927546 2.3240814 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 141.0326164912 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) = 0.963910942995E-01 A.U. after 11 cycles Convg = 0.4516D-08 -V/T = 1.0045 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=3.37D-01 Max=3.74D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.88D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.18D-03 Max=3.64D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.08D-04 Max=6.04D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.38D-05 Max=4.33D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.36D-06 Max=4.07D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.38D-07 Max=4.08D-06 LinEq1: Iter= 7 NonCon= 17 RMS=9.61D-08 Max=4.68D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.10D-08 Max=6.35D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.26D-09 Max=6.44D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 52.48 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 -0.000762521 -0.001345674 0.000284591 2 6 -0.000761788 0.001346892 0.000280449 3 1 0.000109187 0.000216336 -0.000298128 4 1 0.000109754 -0.000216180 -0.000298535 5 6 -0.014812415 -0.006195684 0.006131539 6 1 -0.001886810 -0.000626338 0.000869852 7 1 0.000139742 -0.000303389 -0.000402708 8 6 -0.014811941 0.006182791 0.006126811 9 1 -0.001886946 0.000624906 0.000870178 10 1 0.000139816 0.000302544 -0.000403152 11 6 0.016657382 0.000914544 -0.006417515 12 1 0.000391112 -0.000073476 -0.000222230 13 1 0.000166548 -0.000038473 0.000058068 14 6 0.016652113 -0.000901368 -0.006415315 15 1 0.000164650 0.000038611 0.000058773 16 1 0.000392117 0.000073959 -0.000222678 ------------------------------------------------------------------- Cartesian Forces: Max 0.016657382 RMS 0.005092860 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 1.49599 # 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 -1.226681 -0.720251 -0.275666 2 6 0 -1.227252 0.719304 -0.275815 3 1 0 -1.791448 -1.204686 -1.090034 4 1 0 -1.792388 1.203113 -1.090300 5 6 0 -0.468494 -1.455797 0.555793 6 1 0 -0.343474 -2.538007 0.423057 7 1 0 -0.007294 -1.045714 1.465374 8 6 0 -0.469666 1.455637 0.555493 9 1 0 -0.345486 2.537913 0.422493 10 1 0 -0.008186 1.046146 1.465196 11 6 0 1.599262 -0.667106 -0.294152 12 1 0 2.006383 -1.255563 0.539889 13 1 0 1.292663 -1.253895 -1.170915 14 6 0 1.598943 0.668137 -0.293796 15 1 0 1.292154 1.255249 -1.170277 16 1 0 2.005682 1.256339 0.540609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439555 0.000000 3 H 1.103102 2.164025 0.000000 4 H 2.164021 1.103103 2.407799 0.000000 5 C 1.344321 2.449153 2.126502 3.395898 0.000000 6 H 2.138342 3.446674 2.482704 4.287841 1.097465 7 H 2.150361 2.763210 3.120671 3.843860 1.099186 8 C 2.449160 1.344320 3.395907 2.126498 2.911434 9 H 3.446674 2.138337 4.287842 2.482692 3.997826 10 H 2.763239 2.150365 3.843888 3.120670 2.701595 11 C 2.826503 3.148277 3.524107 3.954094 2.370665 12 H 3.377039 3.875806 4.133130 4.809705 2.483015 13 H 2.726416 3.323355 3.085564 3.944734 2.474663 14 C 3.148349 2.826715 3.954265 3.524449 3.083373 15 H 3.323772 2.726665 3.945418 3.086019 3.664556 16 H 3.875744 3.377398 4.809765 4.133768 3.671166 6 7 8 9 10 6 H 0.000000 7 H 1.851049 0.000000 8 C 3.997832 2.701561 0.000000 9 H 5.075921 3.747580 1.097465 0.000000 10 H 3.747617 2.091861 1.099185 1.851045 0.000000 11 C 2.790857 2.412529 3.083569 3.816775 2.935035 12 H 2.679579 2.226085 3.671739 4.464922 3.195708 13 H 2.620426 2.946735 3.664404 4.427222 3.732490 14 C 3.816572 2.934614 2.370779 2.791045 2.412428 15 H 4.427504 3.732245 2.474358 2.619925 2.946239 16 H 4.464238 3.194795 2.483404 2.680369 2.225918 11 12 13 14 15 11 C 0.000000 12 H 1.098934 0.000000 13 H 1.098653 1.853713 0.000000 14 C 1.335243 2.135804 2.134796 0.000000 15 H 2.134797 3.120732 2.509145 1.098653 0.000000 16 H 2.135800 2.511902 3.120735 1.098931 1.853713 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): 4.2203213 3.5411819 2.2985439 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 140.7469815954 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) = 0.938870948542E-01 A.U. after 11 cycles Convg = 0.3703D-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=3.35D-01 Max=3.72D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.78D-02 Max=2.98D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.03D-03 Max=3.47D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.63D-04 Max=5.58D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.74D-05 Max=4.15D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.90D-06 Max=3.86D-05 LinEq1: Iter= 6 NonCon= 51 RMS=7.94D-07 Max=3.90D-06 LinEq1: Iter= 7 NonCon= 13 RMS=9.12D-08 Max=4.36D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.04D-08 Max=6.06D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.20D-09 Max=5.41D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.77 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 -0.000851786 -0.000909389 0.000214434 2 6 -0.000850857 0.000909983 0.000211364 3 1 0.000019295 0.000180083 -0.000204133 4 1 0.000019773 -0.000180013 -0.000204440 5 6 -0.012844563 -0.005296837 0.005270283 6 1 -0.001882907 -0.000551775 0.000839694 7 1 0.000016919 -0.000343164 -0.000281533 8 6 -0.012844845 0.005286101 0.005266771 9 1 -0.001883037 0.000550365 0.000839858 10 1 0.000016959 0.000342483 -0.000281933 11 6 0.014674314 0.000555373 -0.005559286 12 1 0.000551122 -0.000053312 -0.000256477 13 1 0.000319155 -0.000022541 -0.000020218 14 6 0.014670816 -0.000543981 -0.005557952 15 1 0.000317689 0.000022792 -0.000019618 16 1 0.000551952 0.000053832 -0.000256815 ------------------------------------------------------------------- Cartesian Forces: Max 0.014674314 RMS 0.004444693 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 1.74537 # 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 -1.227753 -0.721272 -0.275389 2 6 0 -1.228323 0.720325 -0.275542 3 1 0 -1.791758 -1.202309 -1.092576 4 1 0 -1.792691 1.200737 -1.092847 5 6 0 -0.483439 -1.461831 0.561765 6 1 0 -0.370717 -2.546084 0.434918 7 1 0 -0.006976 -1.050379 1.462566 8 6 0 -0.484612 1.461659 0.561460 9 1 0 -0.372731 2.545969 0.434356 10 1 0 -0.007868 1.050803 1.462384 11 6 0 1.616408 -0.666372 -0.300550 12 1 0 2.015096 -1.256409 0.536228 13 1 0 1.297763 -1.254536 -1.171942 14 6 0 1.616085 0.667416 -0.300192 15 1 0 1.297234 1.255895 -1.171297 16 1 0 2.014406 1.257192 0.536942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.441596 0.000000 3 H 1.103310 2.163683 0.000000 4 H 2.163680 1.103311 2.403046 0.000000 5 C 1.342854 2.453107 2.125064 3.397226 0.000000 6 H 2.137519 3.451038 2.481598 4.288909 1.097452 7 H 2.149209 2.765520 3.120462 3.845314 1.098978 8 C 2.453113 1.342853 3.397233 2.125061 2.923490 9 H 3.451038 2.137515 4.288910 2.481589 4.011352 10 H 2.765542 2.149212 3.845335 3.120461 2.711201 11 C 2.844802 3.164813 3.539792 3.966835 2.405348 12 H 3.385434 3.884097 4.141023 4.815672 2.507095 13 H 2.732473 3.329372 3.090982 3.947851 2.494272 14 C 3.164884 2.845007 3.967007 3.540126 3.112020 15 H 3.329775 2.732700 3.948523 3.091413 3.682436 16 H 3.884044 3.385801 4.815741 4.141665 3.692280 6 7 8 9 10 6 H 0.000000 7 H 1.850811 0.000000 8 C 4.011357 2.711174 0.000000 9 H 5.092053 3.758286 1.097452 0.000000 10 H 3.758316 2.101182 1.098977 1.850807 0.000000 11 C 2.832471 2.427224 3.112212 3.849142 2.948711 12 H 2.713969 2.233680 3.692840 4.491122 3.205210 13 H 2.652154 2.946974 3.682290 4.451357 3.736165 14 C 3.848942 2.948299 2.405452 2.832651 2.427114 15 H 4.451632 3.735920 2.493945 2.651640 2.946460 16 H 4.490448 3.204318 2.507489 2.714755 2.233524 11 12 13 14 15 11 C 0.000000 12 H 1.098770 0.000000 13 H 1.098542 1.852678 0.000000 14 C 1.333788 2.135395 2.134286 0.000000 15 H 2.134287 3.121320 2.510431 1.098542 0.000000 16 H 2.135391 2.513601 3.121320 1.098767 1.852679 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): 4.1955994 3.4891934 2.2728485 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 140.4519492019 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) = 0.916929985023E-01 A.U. after 11 cycles Convg = 0.3991D-08 -V/T = 1.0043 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=3.33D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.71D-02 Max=3.00D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.90D-03 Max=3.29D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.22D-04 Max=5.18D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.19D-05 Max=3.98D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.51D-06 Max=3.68D-05 LinEq1: Iter= 6 NonCon= 51 RMS=7.55D-07 Max=3.73D-06 LinEq1: Iter= 7 NonCon= 13 RMS=8.68D-08 Max=4.06D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.88D-09 Max=5.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 51.21 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 -0.000905484 -0.000605754 0.000186177 2 6 -0.000904547 0.000605897 0.000183992 3 1 -0.000052128 0.000146811 -0.000125712 4 1 -0.000051734 -0.000146806 -0.000125938 5 6 -0.010970186 -0.004408517 0.004415938 6 1 -0.001779537 -0.000452008 0.000770981 7 1 -0.000050028 -0.000349405 -0.000201421 8 6 -0.010970929 0.004399669 0.004413412 9 1 -0.001779651 0.000450693 0.000771044 10 1 -0.000050025 0.000348881 -0.000201759 11 6 0.012727863 0.000346372 -0.004715426 12 1 0.000628315 -0.000036684 -0.000261184 13 1 0.000402191 -0.000011852 -0.000067197 14 6 0.012725770 -0.000336662 -0.004714736 15 1 0.000401097 0.000012156 -0.000066713 16 1 0.000629013 0.000037210 -0.000261458 ------------------------------------------------------------------- Cartesian Forces: Max 0.012727863 RMS 0.003816524 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.99477 # 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 -1.229088 -0.722059 -0.275108 2 6 0 -1.229656 0.721112 -0.275264 3 1 0 -1.793165 -1.200071 -1.094299 4 1 0 -1.794092 1.198499 -1.094573 5 6 0 -0.498132 -1.467566 0.567519 6 1 0 -0.399840 -2.553984 0.447233 7 1 0 -0.007502 -1.055718 1.460269 8 6 0 -0.499307 1.467382 0.567212 9 1 0 -0.401857 2.553849 0.446671 10 1 0 -0.008393 1.056135 1.460081 11 6 0 1.633554 -0.665814 -0.306786 12 1 0 2.025919 -1.257041 0.531959 13 1 0 1.304687 -1.255013 -1.173555 14 6 0 1.633229 0.666872 -0.306427 15 1 0 1.304142 1.256378 -1.172903 16 1 0 2.025241 1.257833 0.532668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443171 0.000000 3 H 1.103519 2.163171 0.000000 4 H 2.163168 1.103519 2.398571 0.000000 5 C 1.341677 2.456770 2.123748 3.398524 0.000000 6 H 2.136675 3.454975 2.480072 4.289783 1.097468 7 H 2.148286 2.768187 3.120136 3.847157 1.098789 8 C 2.456774 1.341676 3.398529 2.123746 2.934948 9 H 3.454975 2.136672 4.289784 2.480065 4.024382 10 H 2.768204 2.148289 3.847173 3.120136 2.721319 11 C 2.863369 3.181592 3.556404 3.980581 2.439528 12 H 3.395973 3.894030 4.151309 4.823668 2.533065 13 H 2.740668 3.336898 3.099353 3.953276 2.515288 14 C 3.181661 2.863568 3.980753 3.556731 3.140431 15 H 3.337289 2.740875 3.953939 3.099764 3.700964 16 H 3.893986 3.396347 4.823747 4.151956 3.714354 6 7 8 9 10 6 H 0.000000 7 H 1.850668 0.000000 8 C 4.024385 2.721298 0.000000 9 H 5.107834 3.769864 1.097468 0.000000 10 H 3.769888 2.111854 1.098789 1.850665 0.000000 11 C 2.875486 2.442861 3.140620 3.882888 2.963598 12 H 2.752008 2.244346 3.714901 4.519320 3.217238 13 H 2.686948 2.949336 3.700824 4.477148 3.741874 14 C 3.882691 2.963196 2.439625 2.875659 2.442744 15 H 4.477416 3.741630 2.514945 2.686426 2.948805 16 H 4.518657 3.216365 2.533465 2.752790 2.244202 11 12 13 14 15 11 C 0.000000 12 H 1.098632 0.000000 13 H 1.098452 1.851744 0.000000 14 C 1.332686 2.135073 2.133891 0.000000 15 H 2.133892 3.121666 2.511391 1.098453 0.000000 16 H 2.135069 2.514875 3.121664 1.098630 1.851745 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): 4.1722212 3.4369957 2.2471110 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 140.1515861362 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) = 0.897980919337E-01 A.U. after 11 cycles Convg = 0.3202D-08 -V/T = 1.0042 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=3.32D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.64D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.77D-03 Max=3.11D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.87D-04 Max=4.83D-03 LinEq1: Iter= 4 NonCon= 51 RMS=6.73D-05 Max=3.84D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.17D-06 Max=3.54D-05 LinEq1: Iter= 6 NonCon= 51 RMS=7.22D-07 Max=3.56D-06 LinEq1: Iter= 7 NonCon= 9 RMS=8.27D-08 Max=3.82D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.47D-09 Max=4.52D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.76 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 -0.000958127 -0.000401627 0.000182538 2 6 -0.000957299 0.000401436 0.000181055 3 1 -0.000104318 0.000118368 -0.000065760 4 1 -0.000104005 -0.000118410 -0.000065919 5 6 -0.009269255 -0.003595581 0.003633098 6 1 -0.001607368 -0.000345275 0.000678935 7 1 -0.000081556 -0.000331931 -0.000152247 8 6 -0.009270222 0.003588337 0.003631310 9 1 -0.001607462 0.000344103 0.000678943 10 1 -0.000081583 0.000331543 -0.000152523 11 6 0.010942293 0.000223816 -0.003938685 12 1 0.000646006 -0.000023663 -0.000246809 13 1 0.000432916 -0.000004967 -0.000089426 14 6 0.010941249 -0.000215601 -0.003938417 15 1 0.000432133 0.000005282 -0.000089055 16 1 0.000646597 0.000024170 -0.000247038 ------------------------------------------------------------------- Cartesian Forces: Max 0.010942293 RMS 0.003243098 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 2.24418 # 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 -1.230767 -0.722672 -0.274785 2 6 0 -1.231334 0.721724 -0.274943 3 1 0 -1.795670 -1.197963 -1.095266 4 1 0 -1.796592 1.196390 -1.095542 5 6 0 -0.512605 -1.472968 0.573031 6 1 0 -0.430041 -2.561469 0.459659 7 1 0 -0.008605 -1.061489 1.458262 8 6 0 -0.513781 1.472773 0.572721 9 1 0 -0.432061 2.561312 0.459097 10 1 0 -0.009497 1.061900 1.458070 11 6 0 1.650782 -0.665371 -0.312847 12 1 0 2.038520 -1.257489 0.527272 13 1 0 1.313102 -1.255367 -1.175586 14 6 0 1.650457 0.666442 -0.312489 15 1 0 1.312542 1.256740 -1.174929 16 1 0 2.037852 1.258290 0.527977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444396 0.000000 3 H 1.103724 2.162546 0.000000 4 H 2.162544 1.103724 2.394353 0.000000 5 C 1.340706 2.460143 2.122522 3.399739 0.000000 6 H 2.135824 3.458478 2.478282 4.290409 1.097499 7 H 2.147541 2.771086 3.119733 3.849264 1.098620 8 C 2.460145 1.340705 3.399743 2.122520 2.945741 9 H 3.458477 2.135822 4.290411 2.478278 4.036692 10 H 2.771098 2.147543 3.849276 3.119733 2.731660 11 C 2.882370 3.198760 3.574054 3.995391 2.473305 12 H 3.408454 3.905480 4.163795 4.833542 2.560618 13 H 2.750723 3.345774 3.110339 3.960772 2.537364 14 C 3.198829 2.882566 3.995565 3.574375 3.168604 15 H 3.346155 2.750913 3.961426 3.110733 3.719923 16 H 3.905446 3.408836 4.833631 4.164445 3.737196 6 7 8 9 10 6 H 0.000000 7 H 1.850610 0.000000 8 C 4.036695 2.731643 0.000000 9 H 5.122781 3.781843 1.097500 0.000000 10 H 3.781862 2.123389 1.098619 1.850607 0.000000 11 C 2.919208 2.459127 3.168789 3.917349 2.979285 12 H 2.792620 2.257405 3.737731 4.548809 3.231148 13 H 2.723688 2.953244 3.719788 4.503867 3.749018 14 C 3.917154 2.978891 2.473397 2.919376 2.459006 15 H 4.504131 3.748775 2.537008 2.723159 2.952699 16 H 4.548156 3.230293 2.561023 2.793400 2.257273 11 12 13 14 15 11 C 0.000000 12 H 1.098519 0.000000 13 H 1.098380 1.850935 0.000000 14 C 1.331814 2.134784 2.133564 0.000000 15 H 2.133565 3.121839 2.512107 1.098381 0.000000 16 H 2.134779 2.515779 3.121836 1.098518 1.850936 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): 4.1504436 3.3846005 2.2213515 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 139.8483101798 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) = 0.881800121926E-01 A.U. after 11 cycles Convg = 0.2882D-08 -V/T = 1.0041 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=3.31D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.59D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.65D-03 Max=2.94D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.56D-04 Max=4.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=6.32D-05 Max=3.71D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.87D-06 Max=3.43D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.92D-07 Max=3.40D-06 LinEq1: Iter= 7 NonCon= 11 RMS=7.88D-08 Max=3.60D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.10D-09 Max=4.01D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.39 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 -0.001026890 -0.000266807 0.000194487 2 6 -0.001026237 0.000266365 0.000193537 3 1 -0.000138811 0.000094909 -0.000023306 4 1 -0.000138575 -0.000094983 -0.000023410 5 6 -0.007764207 -0.002878758 0.002943029 6 1 -0.001396665 -0.000245497 0.000576236 7 1 -0.000095267 -0.000299876 -0.000121828 8 6 -0.007765224 0.002872856 0.002941763 9 1 -0.001396740 0.000244491 0.000576221 10 1 -0.000095314 0.000299592 -0.000122050 11 6 0.009365390 0.000149096 -0.003250096 12 1 0.000626918 -0.000014083 -0.000222556 13 1 0.000429825 -0.000000603 -0.000094742 14 6 0.009365085 -0.000142166 -0.003250069 15 1 0.000429294 0.000000909 -0.000094469 16 1 0.000627417 0.000014554 -0.000222748 ------------------------------------------------------------------- Cartesian Forces: Max 0.009365390 RMS 0.002737055 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.49360 # 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 -1.232921 -0.723154 -0.274379 2 6 0 -1.233487 0.722205 -0.274538 3 1 0 -1.799265 -1.195975 -1.095562 4 1 0 -1.800181 1.194400 -1.095840 5 6 0 -0.526872 -1.477999 0.578271 6 1 0 -0.460528 -2.568349 0.471863 7 1 0 -0.010181 -1.067467 1.456410 8 6 0 -0.528050 1.477794 0.577959 9 1 0 -0.462551 2.568171 0.471300 10 1 0 -0.011073 1.067872 1.456214 11 6 0 1.668197 -0.665006 -0.318726 12 1 0 2.052681 -1.257780 0.522307 13 1 0 1.322765 -1.255628 -1.177888 14 6 0 1.667872 0.666089 -0.318367 15 1 0 1.322194 1.257008 -1.177227 16 1 0 2.052024 1.258591 0.523007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445359 0.000000 3 H 1.103924 2.161851 0.000000 4 H 2.161850 1.103924 2.390375 0.000000 5 C 1.339891 2.463227 2.121376 3.400835 0.000000 6 H 2.134998 3.461550 2.476378 4.290763 1.097537 7 H 2.146922 2.774091 3.119278 3.851509 1.098469 8 C 2.463228 1.339890 3.400838 2.121375 2.955793 9 H 3.461549 2.134996 4.290764 2.476375 4.048095 10 H 2.774101 2.146924 3.851518 3.119278 2.741950 11 C 2.902040 3.216532 3.592867 4.011352 2.506769 12 H 3.422822 3.918444 4.178373 4.845217 2.589540 13 H 2.762497 3.355933 3.123684 3.970159 2.560215 14 C 3.216602 2.902232 4.011527 3.593184 3.196557 15 H 3.356306 2.762674 3.970806 3.124064 3.739129 16 H 3.918419 3.423211 4.845316 4.179028 3.760677 6 7 8 9 10 6 H 0.000000 7 H 1.850619 0.000000 8 C 4.048097 2.741937 0.000000 9 H 5.136520 3.793803 1.097537 0.000000 10 H 3.793819 2.135339 1.098468 1.850617 0.000000 11 C 2.962974 2.475891 3.196738 3.951918 2.995534 12 H 2.834846 2.272480 3.761201 4.578962 3.246524 13 H 2.761349 2.958323 3.738998 4.530851 3.757162 14 C 3.951726 2.995148 2.506858 2.963138 2.475767 15 H 4.531110 3.756920 2.559849 2.760815 2.957766 16 H 4.578319 3.245686 2.589952 2.835623 2.272360 11 12 13 14 15 11 C 0.000000 12 H 1.098429 0.000000 13 H 1.098324 1.850255 0.000000 14 C 1.331095 2.134499 2.133277 0.000000 15 H 2.133279 3.121888 2.512637 1.098325 0.000000 16 H 2.134494 2.516372 3.121885 1.098428 1.850256 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): 4.1304760 3.3318950 2.1955321 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 139.5433377867 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) = 0.868105783847E-01 A.U. after 11 cycles Convg = 0.2277D-08 -V/T = 1.0041 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=3.31D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.54D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.55D-03 Max=2.81D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.29D-04 Max=4.33D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.97D-05 Max=3.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.60D-06 Max=3.34D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.64D-07 Max=3.25D-06 LinEq1: Iter= 7 NonCon= 9 RMS=7.51D-08 Max=3.37D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.75D-09 Max=3.90D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.09 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 -0.001114884 -0.000177699 0.000215999 2 6 -0.001114427 0.000177067 0.000215429 3 1 -0.000158828 0.000075671 0.000004692 4 1 -0.000158664 -0.000075764 0.000004633 5 6 -0.006451580 -0.002258729 0.002346690 6 1 -0.001172951 -0.000161395 0.000472401 7 1 -0.000101656 -0.000260041 -0.000100891 8 6 -0.006452537 0.002253941 0.002345783 9 1 -0.001173009 0.000160558 0.000472381 10 1 -0.000101709 0.000259832 -0.000101070 11 6 0.008004197 0.000101109 -0.002653442 12 1 0.000588116 -0.000007541 -0.000194757 13 1 0.000407674 0.000002122 -0.000089800 14 6 0.008004383 -0.000095264 -0.002653527 15 1 0.000407341 -0.000001834 -0.000089607 16 1 0.000588534 0.000007967 -0.000194915 ------------------------------------------------------------------- Cartesian Forces: Max 0.008004383 RMS 0.002300063 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.74302 # 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 -1.235717 -0.723537 -0.273843 2 6 0 -1.236282 0.722586 -0.274003 3 1 0 -1.803947 -1.194110 -1.095270 4 1 0 -1.804860 1.192531 -1.095550 5 6 0 -0.540916 -1.482611 0.583198 6 1 0 -0.490533 -2.574486 0.483519 7 1 0 -0.012235 -1.073434 1.454641 8 6 0 -0.542096 1.482395 0.582884 9 1 0 -0.492560 2.574286 0.482954 10 1 0 -0.013128 1.073834 1.454441 11 6 0 1.685909 -0.664696 -0.324404 12 1 0 2.068282 -1.257944 0.517163 13 1 0 1.333519 -1.255817 -1.180337 14 6 0 1.685584 0.665792 -0.324046 15 1 0 1.332940 1.257206 -1.179671 16 1 0 2.067637 1.258767 0.517859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446123 0.000000 3 H 1.104114 2.161122 0.000000 4 H 2.161121 1.104115 2.386641 0.000000 5 C 1.339202 2.466013 2.120315 3.401784 0.000000 6 H 2.134223 3.464198 2.474484 4.290843 1.097573 7 H 2.146391 2.777083 3.118789 3.853774 1.098336 8 C 2.466014 1.339201 3.401786 2.120315 2.965006 9 H 3.464197 2.134221 4.290844 2.474481 4.058424 10 H 2.777090 2.146392 3.853782 3.118790 2.751915 11 C 2.922655 3.235165 3.612978 4.028576 2.539976 12 H 3.439141 3.933012 4.195018 4.858694 2.619685 13 H 2.775973 3.367402 3.139226 3.981334 2.583601 14 C 3.235237 2.922847 4.028753 3.613292 3.224288 15 H 3.367769 2.776141 3.981976 3.139594 3.758409 16 H 3.932997 3.439537 4.858802 4.195678 3.784702 6 7 8 9 10 6 H 0.000000 7 H 1.850677 0.000000 8 C 4.058425 2.751904 0.000000 9 H 5.148773 3.805358 1.097573 0.000000 10 H 3.805371 2.147268 1.098336 1.850675 0.000000 11 C 3.006150 2.493143 3.224466 3.986046 3.012226 12 H 2.877837 2.289424 3.785215 4.609238 3.263119 13 H 2.799012 2.964360 3.758282 4.557498 3.766004 14 C 3.985856 3.011848 2.540064 3.006312 2.493018 15 H 4.557753 3.765764 2.583229 2.798478 2.963794 16 H 4.608605 3.262298 2.620104 2.878614 2.289316 11 12 13 14 15 11 C 0.000000 12 H 1.098357 0.000000 13 H 1.098282 1.849699 0.000000 14 C 1.330488 2.134210 2.133018 0.000000 15 H 2.133020 3.121851 2.513023 1.098282 0.000000 16 H 2.134205 2.516711 3.121847 1.098356 1.849700 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): 4.1125304 3.2787194 2.1695936 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 139.2372302168 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) = 0.856590118769E-01 A.U. after 10 cycles Convg = 0.8311D-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=3.30D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.49D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.45D-03 Max=2.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.05D-04 Max=4.12D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.66D-05 Max=3.48D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.37D-06 Max=3.26D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.39D-07 Max=3.12D-06 LinEq1: Iter= 7 NonCon= 9 RMS=7.16D-08 Max=3.25D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.43D-09 Max=3.94D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.85 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 -0.001215425 -0.000117731 0.000241323 2 6 -0.001215164 0.000116955 0.000241012 3 1 -0.000168639 0.000059657 0.000022144 4 1 -0.000168538 -0.000059764 0.000022120 5 6 -0.005319177 -0.001730351 0.001837990 6 1 -0.000955596 -0.000096992 0.000374362 7 1 -0.000104713 -0.000217026 -0.000084449 8 6 -0.005320004 0.001726485 0.001837322 9 1 -0.000955641 0.000096314 0.000374348 10 1 -0.000104764 0.000216867 -0.000084600 11 6 0.006846451 0.000068785 -0.002144317 12 1 0.000540584 -0.000003414 -0.000167078 13 1 0.000376470 0.000003749 -0.000079339 14 6 0.006846943 -0.000063843 -0.002144430 15 1 0.000376284 -0.000003481 -0.000079205 16 1 0.000540930 0.000003791 -0.000167203 ------------------------------------------------------------------- Cartesian Forces: Max 0.006846943 RMS 0.001929162 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 2.99242 # 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 -1.239343 -0.723842 -0.273132 2 6 0 -1.239908 0.722890 -0.273293 3 1 0 -1.809753 -1.192385 -1.094449 4 1 0 -1.810664 1.190803 -1.094728 5 6 0 -0.554683 -1.486742 0.587752 6 1 0 -0.519343 -2.579789 0.494319 7 1 0 -0.014807 -1.079164 1.452914 8 6 0 -0.555865 1.486516 0.587436 9 1 0 -0.521374 2.579569 0.493754 10 1 0 -0.015700 1.079560 1.452710 11 6 0 1.704013 -0.664428 -0.329850 12 1 0 2.085255 -1.258009 0.511924 13 1 0 1.345264 -1.255949 -1.182818 14 6 0 1.703691 0.665537 -0.329491 15 1 0 1.344681 1.257347 -1.182150 16 1 0 2.084622 1.258843 0.512616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.446732 0.000000 3 H 1.104292 2.160393 0.000000 4 H 2.160392 1.104292 2.383189 0.000000 5 C 1.338617 2.468482 2.119350 3.402569 0.000000 6 H 2.133522 3.466428 2.472697 4.290681 1.097602 7 H 2.145921 2.779939 3.118286 3.855948 1.098222 8 C 2.468482 1.338616 3.402570 2.119349 2.973258 9 H 3.466428 2.133521 4.290682 2.472694 4.067534 10 H 2.779945 2.145923 3.855954 3.118287 2.761261 11 C 2.944502 3.254922 3.634543 4.047206 2.572917 12 H 3.457543 3.949334 4.213767 4.874033 2.650913 13 H 2.791212 3.380260 3.156895 3.994276 2.607294 14 C 3.254996 2.944693 4.047384 3.634856 3.251751 15 H 3.380622 2.791373 3.994914 3.157256 3.777586 16 H 3.949327 3.457947 4.874150 4.214432 3.809175 6 7 8 9 10 6 H 0.000000 7 H 1.850766 0.000000 8 C 4.067535 2.761252 0.000000 9 H 5.159358 3.816140 1.097602 0.000000 10 H 3.816151 2.158725 1.098222 1.850764 0.000000 11 C 3.048143 2.510895 3.251926 4.019227 3.029262 12 H 2.920847 2.308183 3.809677 4.639165 3.280750 13 H 2.835860 2.971217 3.777461 4.583278 3.775293 14 C 4.019040 3.028892 2.573005 3.048305 2.510769 15 H 4.583530 3.775057 2.606919 2.835328 2.970644 16 H 4.638541 3.279945 2.651340 2.921624 2.308088 11 12 13 14 15 11 C 0.000000 12 H 1.098302 0.000000 13 H 1.098250 1.849255 0.000000 14 C 1.329965 2.133917 2.132779 0.000000 15 H 2.132781 3.121755 2.513297 1.098251 0.000000 16 H 2.133913 2.516853 3.121751 1.098301 1.849256 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): 4.0968397 3.2249506 2.1434880 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 138.9304308982 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) = 0.846938304877E-01 A.U. after 10 cycles Convg = 0.7262D-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=3.30D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.45D-02 Max=3.00D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.36D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.84D-04 Max=3.95D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.39D-05 Max=3.38D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.16D-06 Max=3.20D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.17D-07 Max=3.08D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.83D-08 Max=3.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.12D-09 Max=3.95D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.66 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 -0.001316611 -0.000076222 0.000264952 2 6 -0.001316520 0.000075336 0.000264807 3 1 -0.000172616 0.000046116 0.000032937 4 1 -0.000172569 -0.000046231 0.000032940 5 6 -0.004353540 -0.001288653 0.001409485 6 1 -0.000758136 -0.000052505 0.000287100 7 1 -0.000104585 -0.000174108 -0.000071040 8 6 -0.004354214 0.001285545 0.001408977 9 1 -0.000758171 0.000051966 0.000287094 10 1 -0.000104622 0.000173983 -0.000071172 11 6 0.005872227 0.000046279 -0.001715196 12 1 0.000490825 -0.000001003 -0.000141385 13 1 0.000342309 0.000004605 -0.000066413 14 6 0.005872882 -0.000042086 -0.001715284 15 1 0.000342231 -0.000004356 -0.000066322 16 1 0.000491109 0.000001332 -0.000141479 ------------------------------------------------------------------- Cartesian Forces: Max 0.005872882 RMS 0.001619681 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 3.24180 # 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 -1.243985 -0.724087 -0.272205 2 6 0 -1.244550 0.723131 -0.272366 3 1 0 -1.816775 -1.190835 -1.093104 4 1 0 -1.817684 1.189248 -1.093384 5 6 0 -0.568079 -1.490329 0.591853 6 1 0 -0.546338 -2.584216 0.504010 7 1 0 -0.017885 -1.084430 1.451163 8 6 0 -0.569263 1.490094 0.591536 9 1 0 -0.548372 2.583978 0.503444 10 1 0 -0.018777 1.084822 1.450954 11 6 0 1.722568 -0.664194 -0.335014 12 1 0 2.103539 -1.258000 0.506670 13 1 0 1.357920 -1.256039 -1.185223 14 6 0 1.722248 0.665316 -0.334656 15 1 0 1.357333 1.257447 -1.184552 16 1 0 2.102916 1.258846 0.507359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447218 0.000000 3 H 1.104453 2.159703 0.000000 4 H 2.159702 1.104453 2.380083 0.000000 5 C 1.338123 2.470606 2.118495 3.403185 0.000000 6 H 2.132909 3.468257 2.471092 4.290340 1.097623 7 H 2.145499 2.782541 3.117791 3.857927 1.098126 8 C 2.470607 1.338123 3.403187 2.118494 2.980424 9 H 3.468256 2.132908 4.290341 2.471090 4.075314 10 H 2.782546 2.145501 3.857933 3.117792 2.769691 11 C 2.967822 3.276031 3.657731 4.067401 2.605503 12 H 3.478165 3.967553 4.234696 4.891338 2.683053 13 H 2.808289 3.394594 3.176700 4.009030 2.631039 14 C 3.276107 2.968015 4.067581 3.658045 3.278844 15 H 3.394954 2.808447 4.009664 3.177058 3.796459 16 H 3.967555 3.478576 4.891462 4.235366 3.833969 6 7 8 9 10 6 H 0.000000 7 H 1.850870 0.000000 8 C 4.075315 2.769684 0.000000 9 H 5.168194 3.825807 1.097624 0.000000 10 H 3.825815 2.169252 1.098126 1.850869 0.000000 11 C 3.088427 2.529071 3.279015 4.051024 3.046476 12 H 2.963225 2.328654 3.834462 4.668344 3.299199 13 H 2.871195 2.978728 3.796334 4.607741 3.784753 14 C 4.050839 3.046115 2.605592 3.088590 2.528944 15 H 4.607991 3.784521 2.630663 2.870667 2.978149 16 H 4.667728 3.298410 2.683487 2.964004 2.328571 11 12 13 14 15 11 C 0.000000 12 H 1.098261 0.000000 13 H 1.098228 1.848906 0.000000 14 C 1.329509 2.133625 2.132558 0.000000 15 H 2.132560 3.121623 2.513486 1.098229 0.000000 16 H 2.133621 2.516847 3.121618 1.098260 1.848907 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): 4.0836406 3.1705824 2.1172072 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 138.6237025574 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) = 0.838841697529E-01 A.U. after 10 cycles Convg = 0.6193D-08 -V/T = 1.0039 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=3.30D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.41D-02 Max=3.00D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.29D-03 Max=2.90D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.66D-04 Max=3.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.15D-05 Max=3.28D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.98D-06 Max=3.14D-05 LinEq1: Iter= 6 NonCon= 51 RMS=5.97D-07 Max=3.11D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.72D-08 Max=3.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.82D-09 Max=3.94D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.50 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 -0.001405632 -0.000046832 0.000282931 2 6 -0.001405680 0.000045863 0.000282890 3 1 -0.000174248 0.000034708 0.000040278 4 1 -0.000174247 -0.000034828 0.000040300 5 6 -0.003542116 -0.000929726 0.001053879 6 1 -0.000588917 -0.000025214 0.000213733 7 1 -0.000100252 -0.000134027 -0.000061159 8 6 -0.003542631 0.000927239 0.001053482 9 1 -0.000588950 0.000024794 0.000213735 10 1 -0.000100272 0.000133930 -0.000061280 11 6 0.005059801 0.000030359 -0.001357911 12 1 0.000442605 0.000000325 -0.000118565 13 1 0.000308592 0.000004917 -0.000052897 14 6 0.005060528 -0.000026779 -0.001357952 15 1 0.000308585 -0.000004685 -0.000052835 16 1 0.000442836 -0.000000042 -0.000118632 ------------------------------------------------------------------- Cartesian Forces: Max 0.005060528 RMS 0.001366185 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 3.49115 # 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 -1.249787 -0.724283 -0.271034 2 6 0 -1.250352 0.723323 -0.271195 3 1 0 -1.825157 -1.189494 -1.091190 4 1 0 -1.826068 1.187901 -1.091467 5 6 0 -0.580982 -1.493327 0.595416 6 1 0 -0.571056 -2.587778 0.512423 7 1 0 -0.021343 -1.089026 1.449264 8 6 0 -0.582168 1.493083 0.595098 9 1 0 -0.573094 2.587523 0.511856 10 1 0 -0.022234 1.089414 1.449051 11 6 0 1.741574 -0.663988 -0.339833 12 1 0 2.123040 -1.257937 0.501486 13 1 0 1.371385 -1.256097 -1.187442 14 6 0 1.741257 0.665123 -0.339475 15 1 0 1.370798 1.257516 -1.186768 16 1 0 2.122429 1.258796 0.502172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447605 0.000000 3 H 1.104593 2.159087 0.000000 4 H 2.159086 1.104594 2.377394 0.000000 5 C 1.337709 2.472369 2.117765 3.403645 0.000000 6 H 2.132392 3.469710 2.469725 4.289903 1.097638 7 H 2.145120 2.784789 3.117330 3.859630 1.098049 8 C 2.472369 1.337709 3.403645 2.117764 2.986410 9 H 3.469710 2.132391 4.289903 2.469723 4.081713 10 H 2.784794 2.145121 3.859634 3.117330 2.776949 11 C 2.992760 3.298631 3.682698 4.089317 2.637567 12 H 3.501077 3.987757 4.257883 4.910711 2.715873 13 H 2.827220 3.410443 3.198685 4.025673 2.654543 14 C 3.298708 2.992954 4.089497 3.683014 3.305408 15 H 3.410801 2.827378 4.026304 3.199044 3.814809 16 H 3.987767 3.501497 4.910841 4.258561 3.858925 6 7 8 9 10 6 H 0.000000 7 H 1.850977 0.000000 8 C 4.081713 2.776942 0.000000 9 H 5.175302 3.834081 1.097639 0.000000 10 H 3.834087 2.178440 1.098049 1.850976 0.000000 11 C 3.126590 2.547430 3.305575 4.081101 3.063584 12 H 3.004455 2.350573 3.859408 4.696468 3.318154 13 H 2.904478 2.986607 3.814683 4.630554 3.794035 14 C 4.080918 3.063231 2.637659 3.126756 2.547302 15 H 4.630804 3.793809 2.654170 2.903956 2.986025 16 H 4.695860 3.317379 2.716315 3.005238 2.350500 11 12 13 14 15 11 C 0.000000 12 H 1.098231 0.000000 13 H 1.098214 1.848639 0.000000 14 C 1.329111 2.133339 2.132356 0.000000 15 H 2.132359 3.121471 2.513614 1.098214 0.000000 16 H 2.133336 2.516733 3.121466 1.098230 1.848640 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): 4.0731237 3.1157815 2.0907997 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 138.3183530332 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) = 0.832009732069E-01 A.U. after 10 cycles Convg = 0.5334D-08 -V/T = 1.0039 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=3.29D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.38D-02 Max=2.98D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.22D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.51D-04 Max=3.65D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.95D-05 Max=3.18D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.82D-06 Max=3.08D-05 LinEq1: Iter= 6 NonCon= 51 RMS=5.79D-07 Max=3.13D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.67D-08 Max=3.32D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.54D-09 Max=3.91D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.38 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 -0.001472440 -0.000026071 0.000293987 2 6 -0.001472597 0.000025045 0.000294016 3 1 -0.000175517 0.000025409 0.000046311 4 1 -0.000175550 -0.000025534 0.000046349 5 6 -0.002872642 -0.000649171 0.000763719 6 1 -0.000451528 -0.000010582 0.000155337 7 1 -0.000091359 -0.000099171 -0.000055717 8 6 -0.002873011 0.000647186 0.000763395 9 1 -0.000451563 0.000010256 0.000155345 10 1 -0.000091361 0.000099096 -0.000055831 11 6 0.004388155 0.000019070 -0.001064562 12 1 0.000398131 0.000001046 -0.000099017 13 1 0.000277015 0.000004880 -0.000039883 14 6 0.004388893 -0.000015991 -0.001064550 15 1 0.000277051 -0.000004664 -0.000039838 16 1 0.000398321 -0.000000803 -0.000099062 ------------------------------------------------------------------- Cartesian Forces: Max 0.004388893 RMS 0.001162508 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 3.74048 # 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 -1.256818 -0.724439 -0.269605 2 6 0 -1.257384 0.723474 -0.269766 3 1 0 -1.835062 -1.188384 -1.088614 4 1 0 -1.835975 1.186784 -1.088889 5 6 0 -0.593266 -1.495726 0.598358 6 1 0 -0.593266 -2.590538 0.519493 7 1 0 -0.024934 -1.092821 1.447032 8 6 0 -0.594453 1.495474 0.598038 9 1 0 -0.595308 2.590268 0.518926 10 1 0 -0.025823 1.093206 1.446815 11 6 0 1.760971 -0.663807 -0.344241 12 1 0 2.143625 -1.257838 0.496455 13 1 0 1.385517 -1.256136 -1.189367 14 6 0 1.760657 0.664956 -0.343883 15 1 0 1.384932 1.257566 -1.188691 16 1 0 2.143024 1.258709 0.497139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447914 0.000000 3 H 1.104711 2.158571 0.000000 4 H 2.158570 1.104711 2.375169 0.000000 5 C 1.337365 2.473771 2.117165 3.403967 0.000000 6 H 2.131972 3.470831 2.468623 4.289451 1.097649 7 H 2.144782 2.786622 3.116921 3.861006 1.097990 8 C 2.473771 1.337365 3.403968 2.117165 2.991200 9 H 3.470830 2.131971 4.289451 2.468621 4.086767 10 H 2.786626 2.144784 3.861010 3.116922 2.782884 11 C 3.019320 3.322734 3.709545 4.113054 2.668897 12 H 3.526241 4.009932 4.283365 4.932211 2.749099 13 H 2.847912 3.427747 3.222867 4.044252 2.677489 14 C 3.322814 3.019518 4.113234 3.709866 3.331264 15 H 3.428106 2.848072 4.044880 3.223231 3.832419 16 H 4.009950 3.526669 4.932347 4.284051 3.883869 6 7 8 9 10 6 H 0.000000 7 H 1.851078 0.000000 8 C 4.086767 2.782879 0.000000 9 H 5.180807 3.840814 1.097649 0.000000 10 H 3.840819 2.186027 1.097990 1.851077 0.000000 11 C 3.162397 2.565573 3.331427 4.109271 3.080196 12 H 3.044206 2.373494 3.884342 4.723365 3.337228 13 H 2.935373 2.994436 3.832291 4.651533 3.802729 14 C 4.109089 3.079853 2.668992 3.162568 2.565445 15 H 4.651782 3.802510 2.677120 2.934860 2.993850 16 H 4.722762 3.336470 2.749549 3.044994 2.373430 11 12 13 14 15 11 C 0.000000 12 H 1.098210 0.000000 13 H 1.098206 1.848439 0.000000 14 C 1.328764 2.133065 2.132175 0.000000 15 H 2.132177 3.121312 2.513702 1.098206 0.000000 16 H 2.133062 2.516546 3.121308 1.098209 1.848439 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): 4.0653681 3.0608885 2.0643665 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 138.0161499398 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) = 0.826181559078E-01 A.U. after 10 cycles Convg = 0.5236D-08 -V/T = 1.0039 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=3.29D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.34D-02 Max=2.97D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.15D-03 Max=2.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.38D-04 Max=3.54D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.78D-05 Max=3.09D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.69D-06 Max=3.03D-05 LinEq1: Iter= 6 NonCon= 49 RMS=5.63D-07 Max=3.15D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.62D-08 Max=3.39D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.29D-09 Max=3.87D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.28 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 -0.001512005 -0.000012092 0.000299463 2 6 -0.001512237 0.000011032 0.000299538 3 1 -0.000176913 0.000018281 0.000052145 4 1 -0.000176969 -0.000018410 0.000052194 5 6 -0.002331592 -0.000440046 0.000530764 6 1 -0.000345246 -0.000003735 0.000110961 7 1 -0.000078833 -0.000071192 -0.000054985 8 6 -0.002331839 0.000438461 0.000530489 9 1 -0.000345283 0.000003482 0.000110972 10 1 -0.000078821 0.000071136 -0.000055095 11 6 0.003837491 0.000011094 -0.000827459 12 1 0.000358653 0.000001473 -0.000082866 13 1 0.000248266 0.000004675 -0.000027937 14 6 0.003838193 -0.000008420 -0.000827391 15 1 0.000248327 -0.000004474 -0.000027903 16 1 0.000358809 -0.000001265 -0.000082892 ------------------------------------------------------------------- Cartesian Forces: Max 0.003838193 RMS 0.001001660 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 = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 3.98980 # 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 -1.265057 -0.724565 -0.267918 2 6 0 -1.265624 0.723594 -0.268078 3 1 0 -1.846609 -1.187507 -1.085277 4 1 0 -1.847527 1.185898 -1.085549 5 6 0 -0.604830 -1.497569 0.600617 6 1 0 -0.612979 -2.592606 0.525250 7 1 0 -0.028333 -1.095793 1.444253 8 6 0 -0.606019 1.497309 0.600295 9 1 0 -0.615025 2.592322 0.524683 10 1 0 -0.029219 1.096176 1.444030 11 6 0 1.780651 -0.663649 -0.348184 12 1 0 2.165129 -1.257714 0.491637 13 1 0 1.400124 -1.256162 -1.190904 14 6 0 1.780341 0.664811 -0.347825 15 1 0 1.399543 1.257605 -1.190226 16 1 0 2.164539 1.258598 0.492320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448159 0.000000 3 H 1.104806 2.158163 0.000000 4 H 2.158162 1.104806 2.373405 0.000000 5 C 1.337081 2.474843 2.116694 3.404181 0.000000 6 H 2.131642 3.471671 2.467782 4.289042 1.097657 7 H 2.144486 2.788034 3.116578 3.862057 1.097950 8 C 2.474843 1.337081 3.404182 2.116693 2.994878 9 H 3.471671 2.131641 4.289042 2.467780 4.090609 10 H 2.788038 2.144488 3.862060 3.116579 2.787505 11 C 3.047374 3.348231 3.738282 4.138624 2.699290 12 H 3.553498 4.033958 4.311106 4.955822 2.782460 13 H 2.870137 3.446340 3.249177 4.064726 2.699568 14 C 3.348313 3.047576 4.138802 3.738608 3.356259 15 H 3.446700 2.870303 4.065352 3.249548 3.849106 16 H 4.033983 3.553935 4.955961 4.311801 3.908656 6 7 8 9 10 6 H 0.000000 7 H 1.851168 0.000000 8 C 4.090609 2.787501 0.000000 9 H 5.184928 3.846038 1.097658 0.000000 10 H 3.846042 2.191969 1.097950 1.851167 0.000000 11 C 3.195813 2.583022 3.356418 4.135517 3.095907 12 H 3.082361 2.396868 3.909120 4.749013 3.356042 13 H 2.963756 3.001710 3.848975 4.670642 3.810432 14 C 4.135336 3.095573 2.699388 3.195989 2.582892 15 H 4.670891 3.810222 2.699204 2.963252 3.001120 16 H 4.748416 3.355297 2.782918 3.083154 2.396812 11 12 13 14 15 11 C 0.000000 12 H 1.098197 0.000000 13 H 1.098203 1.848291 0.000000 14 C 1.328460 2.132806 2.132014 0.000000 15 H 2.132017 3.121156 2.513767 1.098203 0.000000 16 H 2.132803 2.516312 3.121152 1.098196 1.848291 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): 4.0602955 3.0063532 2.0380365 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 137.7189614253 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) = 0.821135364405E-01 A.U. after 10 cycles Convg = 0.4288D-08 -V/T = 1.0039 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=3.29D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.31D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.10D-03 Max=2.81D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.27D-04 Max=3.43D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.63D-05 Max=3.01D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.57D-06 Max=2.97D-05 LinEq1: Iter= 6 NonCon= 49 RMS=5.49D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.57D-08 Max=3.43D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.06D-09 Max=3.82D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.21 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 -0.001524707 -0.000003742 0.000301987 2 6 -0.001524983 0.000002674 0.000302091 3 1 -0.000177992 0.000013268 0.000058145 4 1 -0.000178061 -0.000013400 0.000058203 5 6 -0.001902966 -0.000291898 0.000345973 6 1 -0.000266116 -0.000000843 0.000078242 7 1 -0.000064527 -0.000050564 -0.000058277 8 6 -0.001903123 0.000290621 0.000345732 9 1 -0.000266155 0.000000646 0.000078255 10 1 -0.000064503 0.000050526 -0.000058386 11 6 0.003388952 0.000005448 -0.000638771 12 1 0.000324692 0.000001795 -0.000070017 13 1 0.000222499 0.000004454 -0.000017260 14 6 0.003389599 -0.000003101 -0.000638657 15 1 0.000222571 -0.000004268 -0.000017231 16 1 0.000324820 -0.000001614 -0.000070029 ------------------------------------------------------------------- Cartesian Forces: Max 0.003389599 RMS 0.000876074 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 = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 4.23912 # 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 -1.274403 -0.724667 -0.265977 2 6 0 -1.274972 0.723690 -0.266137 3 1 0 -1.859833 -1.186834 -1.081106 4 1 0 -1.860757 1.185216 -1.081374 5 6 0 -0.615623 -1.498942 0.602164 6 1 0 -0.630403 -2.594117 0.529784 7 1 0 -0.031231 -1.098030 1.440731 8 6 0 -0.616812 1.498674 0.601841 9 1 0 -0.632453 2.593822 0.529217 10 1 0 -0.032112 1.098410 1.440503 11 6 0 1.800488 -0.663509 -0.351632 12 1 0 2.187392 -1.257577 0.487063 13 1 0 1.414984 -1.256182 -1.191976 14 6 0 1.800182 0.664685 -0.351273 15 1 0 1.414406 1.257638 -1.191295 16 1 0 2.186811 1.258473 0.487746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448356 0.000000 3 H 1.104881 2.157854 0.000000 4 H 2.157854 1.104881 2.372050 0.000000 5 C 1.336848 2.475637 2.116334 3.404315 0.000000 6 H 2.131388 3.472290 2.467166 4.288701 1.097664 7 H 2.144232 2.789077 3.116301 3.862821 1.097925 8 C 2.475637 1.336847 3.404315 2.116333 2.997616 9 H 3.472290 2.131387 4.288701 2.467165 4.093448 10 H 2.789080 2.144233 3.862824 3.116302 2.790973 11 C 3.076691 3.374920 3.768813 4.165936 2.728601 12 H 3.582608 4.059641 4.340989 4.981439 2.815741 13 H 2.893576 3.465967 3.277427 4.086946 2.720521 14 C 3.375003 3.076898 4.166112 3.769147 3.380301 15 H 3.466329 2.893747 4.087570 3.277807 3.864744 16 H 4.059673 3.583054 4.981581 4.341694 3.933200 6 7 8 9 10 6 H 0.000000 7 H 1.851245 0.000000 8 C 4.093448 2.790970 0.000000 9 H 5.187939 3.849947 1.097664 0.000000 10 H 3.849950 2.196440 1.097925 1.851245 0.000000 11 C 3.226976 2.599340 3.380457 4.159964 3.110391 12 H 3.118995 2.420170 3.933656 4.773528 3.374303 13 H 2.989671 3.007938 3.864609 4.687966 3.816822 14 C 4.159784 3.110067 2.728704 3.227157 2.599207 15 H 4.688216 3.816621 2.720162 2.989178 3.007346 16 H 4.772936 3.373573 2.816206 3.119796 2.420121 11 12 13 14 15 11 C 0.000000 12 H 1.098190 0.000000 13 H 1.098204 1.848185 0.000000 14 C 1.328195 2.132565 2.131874 0.000000 15 H 2.131877 3.121009 2.513819 1.098204 0.000000 16 H 2.132562 2.516050 3.121005 1.098189 1.848185 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): 4.0576769 2.9526334 2.0119346 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 137.4283444075 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) = 0.816692524800E-01 A.U. after 10 cycles Convg = 0.3461D-08 -V/T = 1.0038 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=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.28D-02 Max=2.94D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.05D-03 Max=2.73D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.18D-04 Max=3.35D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.51D-05 Max=2.93D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.47D-06 Max=2.92D-05 LinEq1: Iter= 6 NonCon= 49 RMS=5.37D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.53D-08 Max=3.47D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.86D-09 Max=3.78D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.15 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 -0.001514908 0.000000027 0.000303835 2 6 -0.001515210 -0.000001087 0.000303958 3 1 -0.000178080 0.000010124 0.000064296 4 1 -0.000178155 -0.000010258 0.000064362 5 6 -0.001568568 -0.000191707 0.000200274 6 1 -0.000208586 0.000000353 0.000054353 7 1 -0.000050386 -0.000036581 -0.000064289 8 6 -0.001568657 0.000190665 0.000200052 9 1 -0.000208625 -0.000000510 0.000054366 10 1 -0.000050357 0.000036558 -0.000064396 11 6 0.003024600 0.000001380 -0.000490477 12 1 0.000296182 0.000002116 -0.000060208 13 1 0.000199604 0.000004330 -0.000007809 14 6 0.003025180 0.000000705 -0.000490325 15 1 0.000199678 -0.000004158 -0.000007781 16 1 0.000296288 -0.000001958 -0.000060209 ------------------------------------------------------------------- Cartesian Forces: Max 0.003025180 RMS 0.000778277 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 4.48845 # 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 -1.284708 -0.724750 -0.263796 2 6 0 -1.285280 0.723765 -0.263954 3 1 0 -1.874672 -1.186323 -1.076067 4 1 0 -1.875603 1.184695 -1.076331 5 6 0 -0.625643 -1.499952 0.603004 6 1 0 -0.645851 -2.595214 0.533205 7 1 0 -0.033393 -1.099685 1.436333 8 6 0 -0.626832 1.499678 0.602679 9 1 0 -0.647906 2.594909 0.532639 10 1 0 -0.034270 1.100063 1.436099 11 6 0 1.820365 -0.663387 -0.354585 12 1 0 2.210279 -1.257435 0.482726 13 1 0 1.429871 -1.256197 -1.192528 14 6 0 1.820063 0.664577 -0.354225 15 1 0 1.429298 1.257667 -1.191844 16 1 0 2.209707 1.258343 0.483411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448515 0.000000 3 H 1.104940 2.157626 0.000000 4 H 2.157626 1.104941 2.371019 0.000000 5 C 1.336655 2.476218 2.116062 3.404394 0.000000 6 H 2.131194 3.472745 2.466726 4.288428 1.097670 7 H 2.144016 2.789833 3.116083 3.863368 1.097912 8 C 2.476218 1.336655 3.404394 2.116062 2.999630 9 H 3.472745 2.131193 4.288427 2.466724 4.095526 10 H 2.789835 2.144017 3.863370 3.116084 2.793537 11 C 3.107007 3.402563 3.800961 4.194819 2.756768 12 H 3.613306 4.086761 4.372839 5.008901 2.848812 13 H 2.917862 3.486337 3.307333 4.110671 2.740162 14 C 3.402648 3.107218 4.194992 3.801303 3.403373 15 H 3.486701 2.918041 4.111291 3.307725 3.879268 16 H 4.086798 3.613760 5.009044 4.373554 3.957487 6 7 8 9 10 6 H 0.000000 7 H 1.851311 0.000000 8 C 4.095526 2.793534 0.000000 9 H 5.190124 3.852831 1.097671 0.000000 10 H 3.852833 2.199748 1.097912 1.851311 0.000000 11 C 3.256125 2.614224 3.403524 4.182824 3.123456 12 H 3.154311 2.443014 3.957936 4.797109 3.391860 13 H 3.013261 3.012731 3.879129 4.703655 3.821695 14 C 4.182643 3.123142 2.756874 3.256314 2.614088 15 H 4.703906 3.821504 2.739809 3.012778 3.012135 16 H 4.796520 3.391144 2.849285 3.155120 2.442970 11 12 13 14 15 11 C 0.000000 12 H 1.098187 0.000000 13 H 1.098207 1.848111 0.000000 14 C 1.327963 2.132342 2.131754 0.000000 15 H 2.131756 3.120873 2.513864 1.098207 0.000000 16 H 2.132339 2.515778 3.120870 1.098187 1.848111 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): 4.0571907 2.9001082 1.9861611 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 137.1453183381 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) = 0.812715738338E-01 A.U. after 10 cycles Convg = 0.3044D-08 -V/T = 1.0038 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=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.25D-02 Max=2.93D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.01D-03 Max=2.61D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.10D-04 Max=3.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.40D-05 Max=2.86D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.38D-06 Max=2.87D-05 LinEq1: Iter= 6 NonCon= 47 RMS=5.27D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.49D-08 Max=3.49D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.78D-09 Max=3.76D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.11 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 -0.001488666 0.000000359 0.000306096 2 6 -0.001488973 -0.000001395 0.000306229 3 1 -0.000176753 0.000008459 0.000070434 4 1 -0.000176826 -0.000008594 0.000070506 5 6 -0.001309681 -0.000126137 0.000085489 6 1 -0.000167072 0.000000881 0.000036790 7 1 -0.000037813 -0.000027814 -0.000071661 8 6 -0.001309722 0.000125273 0.000085282 9 1 -0.000167109 -0.000001009 0.000036801 10 1 -0.000037783 0.000027802 -0.000071768 11 6 0.002727897 -0.000001680 -0.000374734 12 1 0.000272630 0.000002504 -0.000053078 13 1 0.000179339 0.000004369 0.000000603 14 6 0.002728405 0.000003554 -0.000374551 15 1 0.000179409 -0.000004210 0.000000631 16 1 0.000272717 -0.000002362 -0.000053071 ------------------------------------------------------------------- Cartesian Forces: Max 0.002728405 RMS 0.000701611 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 4.73780 # 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 -1.295812 -0.724818 -0.261385 2 6 0 -1.296386 0.723826 -0.261543 3 1 0 -1.890991 -1.185931 -1.070173 4 1 0 -1.891929 1.184291 -1.070432 5 6 0 -0.634928 -1.500706 0.603166 6 1 0 -0.659652 -2.596023 0.535631 7 1 0 -0.034695 -1.100926 1.430996 8 6 0 -0.636118 1.500425 0.602839 9 1 0 -0.661711 2.595708 0.535065 10 1 0 -0.035565 1.101303 1.430755 11 6 0 1.840190 -0.663279 -0.357061 12 1 0 2.233700 -1.257293 0.478591 13 1 0 1.444579 -1.256211 -1.192523 14 6 0 1.839892 0.664482 -0.356700 15 1 0 1.444012 1.257694 -1.191836 16 1 0 2.233137 1.258214 0.479277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448644 0.000000 3 H 1.104989 2.157454 0.000000 4 H 2.157454 1.104989 2.370222 0.000000 5 C 1.336495 2.476649 2.115855 3.404437 0.000000 6 H 2.131043 3.473084 2.466407 4.288207 1.097676 7 H 2.143835 2.790389 3.115912 3.863764 1.097910 8 C 2.476649 1.336495 3.404437 2.115855 3.001131 9 H 3.473084 2.131042 4.288206 2.466406 4.097067 10 H 2.790391 2.143836 3.863766 3.115913 2.795459 11 C 3.138065 3.430932 3.834502 4.225060 2.783798 12 H 3.645347 4.115111 4.406454 5.038018 2.881630 13 H 2.942642 3.507159 3.338553 4.135607 2.758374 14 C 3.431017 3.138282 4.225229 3.834854 3.425509 15 H 3.507525 2.942829 4.136224 3.338957 3.892659 16 H 4.115152 3.645808 5.038162 4.407180 3.981555 6 7 8 9 10 6 H 0.000000 7 H 1.851369 0.000000 8 C 4.097067 2.795457 0.000000 9 H 5.191731 3.854989 1.097676 0.000000 10 H 3.854990 2.202229 1.097910 1.851368 0.000000 11 C 3.283536 2.627523 3.425657 4.204330 3.135043 12 H 3.188563 2.465185 3.981997 4.819980 3.408688 13 H 3.034700 3.015828 3.892515 4.717870 3.824956 14 C 4.204149 3.134740 2.783907 3.283731 2.627384 15 H 4.718122 3.824775 2.758028 3.034228 3.015227 16 H 4.819393 3.407986 2.882109 3.189380 2.465145 11 12 13 14 15 11 C 0.000000 12 H 1.098188 0.000000 13 H 1.098213 1.848063 0.000000 14 C 1.327761 2.132139 2.131650 0.000000 15 H 2.131652 3.120752 2.513905 1.098214 0.000000 16 H 2.132136 2.515507 3.120749 1.098188 1.848063 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): 4.0584975 2.8490391 1.9607873 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 136.8703822300 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) = 0.809102895396E-01 A.U. after 10 cycles Convg = 0.2989D-08 -V/T = 1.0038 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=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.23D-02 Max=2.91D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=2.50D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.03D-04 Max=3.21D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.31D-05 Max=2.80D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.31D-06 Max=2.83D-05 LinEq1: Iter= 6 NonCon= 47 RMS=5.18D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.45D-08 Max=3.51D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.74D-09 Max=3.75D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.08 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 -0.001451755 -0.000001651 0.000308821 2 6 -0.001452054 0.000000646 0.000308955 3 1 -0.000173955 0.000007843 0.000076365 4 1 -0.000174022 -0.000007977 0.000076441 5 6 -0.001109083 -0.000083654 -0.000005173 6 1 -0.000136895 0.000001137 0.000023686 7 1 -0.000027472 -0.000022682 -0.000079356 8 6 -0.001109088 0.000082921 -0.000005372 9 1 -0.000136929 -0.000001242 0.000023697 10 1 -0.000027444 0.000022679 -0.000079464 11 6 0.002484361 -0.000004154 -0.000284413 12 1 0.000253308 0.000003004 -0.000048244 13 1 0.000161397 0.000004606 0.000008233 14 6 0.002484793 0.000005859 -0.000284206 15 1 0.000161460 -0.000004460 0.000008262 16 1 0.000253379 -0.000002874 -0.000048231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484793 RMS 0.000640643 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.98716 # 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 -1.307563 -0.724875 -0.258762 2 6 0 -1.308139 0.723875 -0.258918 3 1 0 -1.908615 -1.185619 -1.063462 4 1 0 -1.909562 1.183966 -1.063716 5 6 0 -0.643539 -1.501288 0.602697 6 1 0 -0.672100 -2.596639 0.537171 7 1 0 -0.035099 -1.101895 1.424708 8 6 0 -0.644729 1.501002 0.602368 9 1 0 -0.674163 2.596316 0.536605 10 1 0 -0.035963 1.102273 1.424461 11 6 0 1.859897 -0.663183 -0.359096 12 1 0 2.257607 -1.257156 0.474601 13 1 0 1.458932 -1.256222 -1.191936 14 6 0 1.859602 0.664400 -0.358732 15 1 0 1.458369 1.257718 -1.191246 16 1 0 2.257051 1.258090 0.475290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448750 0.000000 3 H 1.105030 2.157319 0.000000 4 H 2.157319 1.105030 2.369585 0.000000 5 C 1.336359 2.476979 2.115692 3.404458 0.000000 6 H 2.130921 3.473344 2.466166 4.288021 1.097681 7 H 2.143684 2.790818 3.115777 3.864068 1.097915 8 C 2.476979 1.336359 3.404458 2.115692 3.002291 9 H 3.473343 2.130920 4.288020 2.466165 4.098251 10 H 2.790820 2.143685 3.864070 3.115778 2.796958 11 C 3.169650 3.459830 3.869207 4.256439 2.809743 12 H 3.678530 4.144524 4.441640 5.068608 2.914216 13 H 2.967598 3.528170 3.370736 4.161454 2.775094 14 C 3.459915 3.169872 4.256604 3.869567 3.446776 15 H 3.528539 2.967793 4.162068 3.371152 3.904915 16 H 4.144569 3.678998 5.068752 4.442375 4.005473 6 7 8 9 10 6 H 0.000000 7 H 1.851419 0.000000 8 C 4.098251 2.796956 0.000000 9 H 5.192956 3.856669 1.097681 0.000000 10 H 3.856670 2.204168 1.097915 1.851419 0.000000 11 C 3.309465 2.639211 3.446921 4.224699 3.145186 12 H 3.222005 2.486626 4.005909 4.842351 3.424850 13 H 3.054149 3.017080 3.904766 4.730750 3.826584 14 C 4.224516 3.144893 2.809856 3.309667 2.639068 15 H 4.731004 3.826413 2.774754 3.053688 3.016474 16 H 4.841765 3.424160 2.914701 3.222829 2.486588 11 12 13 14 15 11 C 0.000000 12 H 1.098192 0.000000 13 H 1.098222 1.848034 0.000000 14 C 1.327583 2.131954 2.131561 0.000000 15 H 2.131563 3.120644 2.513940 1.098222 0.000000 16 H 2.131952 2.515245 3.120641 1.098192 1.848035 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): 4.0612969 2.7995731 1.9358599 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 136.6036686662 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) = 0.805779437682E-01 A.U. after 10 cycles Convg = 0.3885D-08 -V/T = 1.0038 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=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.20D-02 Max=2.90D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.94D-03 Max=2.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.97D-04 Max=3.16D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.24D-05 Max=2.75D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.24D-06 Max=2.78D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.16D-07 Max=3.15D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.42D-08 Max=3.53D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.70D-09 Max=3.73D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.06 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 -0.001408684 -0.000005091 0.000311589 2 6 -0.001408964 0.000004125 0.000311720 3 1 -0.000169884 0.000007894 0.000081926 4 1 -0.000169944 -0.000008026 0.000082005 5 6 -0.000952338 -0.000055552 -0.000077144 6 1 -0.000114553 0.000001281 0.000013763 7 1 -0.000019447 -0.000019858 -0.000086748 8 6 -0.000952316 0.000054917 -0.000077337 9 1 -0.000114582 -0.000001370 0.000013772 10 1 -0.000019424 0.000019860 -0.000086856 11 6 0.002281952 -0.000006358 -0.000213475 12 1 0.000237439 0.000003658 -0.000045369 13 1 0.000145442 0.000005061 0.000015363 14 6 0.002282309 0.000007924 -0.000213252 15 1 0.000145496 -0.000004929 0.000015393 16 1 0.000237496 -0.000003536 -0.000045350 ------------------------------------------------------------------- Cartesian Forces: Max 0.002282309 RMS 0.000591211 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 = 5.23655 # 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 -1.319830 -0.724923 -0.255942 2 6 0 -1.320409 0.723914 -0.256097 3 1 0 -1.927364 -1.185359 -1.055987 4 1 0 -1.928318 1.183692 -1.056235 5 6 0 -0.651542 -1.501760 0.601648 6 1 0 -0.683437 -2.597130 0.537929 7 1 0 -0.034631 -1.102695 1.417496 8 6 0 -0.652732 1.501469 0.601318 9 1 0 -0.685503 2.596800 0.537363 10 1 0 -0.035489 1.103073 1.417242 11 6 0 1.879444 -0.663099 -0.360725 12 1 0 2.281988 -1.257025 0.470689 13 1 0 1.472776 -1.256230 -1.190744 14 6 0 1.879152 0.664329 -0.360360 15 1 0 1.472218 1.257740 -1.190050 16 1 0 2.281438 1.257972 0.471381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448837 0.000000 3 H 1.105066 2.157207 0.000000 4 H 2.157206 1.105066 2.369052 0.000000 5 C 1.336243 2.477244 2.115558 3.404466 0.000000 6 H 2.130819 3.473550 2.465973 4.287856 1.097685 7 H 2.143559 2.791172 3.115668 3.864320 1.097925 8 C 2.477243 1.336243 3.404466 2.115558 3.003229 9 H 3.473549 2.130818 4.287856 2.465972 4.099205 10 H 2.791173 2.143560 3.864321 3.115669 2.798191 11 C 3.201587 3.489099 3.904860 4.288756 2.834679 12 H 3.712710 4.174877 4.478227 5.100517 2.946632 13 H 2.992456 3.549143 3.403547 4.187930 2.790283 14 C 3.489185 3.201814 4.288916 3.905229 3.467248 15 H 3.549513 2.992658 4.188539 3.403974 3.916041 16 H 4.174926 3.713185 5.100660 4.478970 4.029325 6 7 8 9 10 6 H 0.000000 7 H 1.851465 0.000000 8 C 4.099205 2.798190 0.000000 9 H 5.193931 3.858048 1.097686 0.000000 10 H 3.858048 2.205769 1.097926 1.851466 0.000000 11 C 3.334129 2.649340 3.467390 4.244108 3.153966 12 H 3.254864 2.507386 4.029756 4.864403 3.440454 13 H 3.071738 3.016416 3.915887 4.742400 3.826587 14 C 4.243925 3.153682 2.834795 3.334338 2.649192 15 H 4.742655 3.826427 2.789949 3.071286 3.015804 16 H 4.863818 3.439776 2.947122 3.255695 2.507348 11 12 13 14 15 11 C 0.000000 12 H 1.098199 0.000000 13 H 1.098233 1.848022 0.000000 14 C 1.327427 2.131788 2.131484 0.000000 15 H 2.131486 3.120549 2.513970 1.098233 0.000000 16 H 2.131786 2.514998 3.120546 1.098199 1.848023 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): 4.0653526 2.7517697 1.9114091 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 136.3451110559 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) = 0.802691227009E-01 A.U. after 10 cycles Convg = 0.4012D-08 -V/T = 1.0038 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=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.18D-02 Max=2.89D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.91D-03 Max=2.88D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.92D-04 Max=3.11D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.17D-05 Max=2.72D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.18D-06 Max=2.74D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.15D-07 Max=3.14D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.38D-08 Max=3.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.66D-09 Max=3.72D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.05 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 -0.001362521 -0.000009302 0.000313979 2 6 -0.001362778 0.000008376 0.000314105 3 1 -0.000164833 0.000008328 0.000087021 4 1 -0.000164882 -0.000008455 0.000087102 5 6 -0.000828137 -0.000035984 -0.000134717 6 1 -0.000097593 0.000001396 0.000006149 7 1 -0.000013502 -0.000018383 -0.000093541 8 6 -0.000828087 0.000035420 -0.000134908 9 1 -0.000097618 -0.000001473 0.000006158 10 1 -0.000013484 0.000018388 -0.000093648 11 6 0.002111078 -0.000008535 -0.000157086 12 1 0.000224303 0.000004508 -0.000044194 13 1 0.000131151 0.000005760 0.000022286 14 6 0.002111359 0.000009987 -0.000156850 15 1 0.000131196 -0.000005640 0.000022317 16 1 0.000224348 -0.000004390 -0.000044172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002111359 RMS 0.000550243 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 5.48594 # 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 -1.332508 -0.724964 -0.252942 2 6 0 -1.333089 0.723946 -0.253096 3 1 0 -1.947066 -1.185134 -1.047802 4 1 0 -1.948029 1.183454 -1.048044 5 6 0 -0.659001 -1.502160 0.600071 6 1 0 -0.693847 -2.597539 0.537996 7 1 0 -0.033346 -1.103390 1.409398 8 6 0 -0.660191 1.501864 0.599738 9 1 0 -0.695917 2.597202 0.537431 10 1 0 -0.034198 1.103769 1.409138 11 6 0 1.898804 -0.663023 -0.361986 12 1 0 2.306859 -1.256904 0.466781 13 1 0 1.485978 -1.256236 -1.188920 14 6 0 1.898514 0.664266 -0.361619 15 1 0 1.485425 1.257758 -1.188221 16 1 0 2.306314 1.257864 0.467476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448909 0.000000 3 H 1.105098 2.157107 0.000000 4 H 2.157107 1.105098 2.368588 0.000000 5 C 1.336142 2.477466 2.115443 3.404467 0.000000 6 H 2.130730 3.473719 2.465807 4.287704 1.097690 7 H 2.143456 2.791482 3.115580 3.864542 1.097940 8 C 2.477465 1.336142 3.404467 2.115443 3.004025 9 H 3.473718 2.130730 4.287704 2.465806 4.100007 10 H 2.791484 2.143456 3.864543 3.115581 2.799256 11 C 3.233745 3.518618 3.941277 4.321838 2.858684 12 H 3.747793 4.206091 4.516082 5.133626 2.978967 13 H 3.016980 3.569877 3.436679 4.214776 2.803908 14 C 3.518703 3.233975 4.321992 3.941653 3.486995 15 H 3.570249 3.017189 4.215381 3.437118 3.926028 16 H 4.206142 3.748272 5.133766 4.516832 4.053197 6 7 8 9 10 6 H 0.000000 7 H 1.851509 0.000000 8 C 4.100007 2.799255 0.000000 9 H 5.194742 3.859236 1.097690 0.000000 10 H 3.859237 2.207159 1.097941 1.851509 0.000000 11 C 3.357702 2.657994 3.487134 4.262698 3.161476 12 H 3.287341 2.527579 4.053623 4.886285 3.455627 13 H 3.087551 3.013796 3.925870 4.752887 3.824979 14 C 4.262513 3.161202 2.858802 3.357916 2.657841 15 H 4.753143 3.824828 2.803578 3.087108 3.013177 16 H 4.885701 3.454960 2.979460 3.288177 2.527542 11 12 13 14 15 11 C 0.000000 12 H 1.098207 0.000000 13 H 1.098247 1.848024 0.000000 14 C 1.327290 2.131639 2.131418 0.000000 15 H 2.131419 3.120466 2.513994 1.098247 0.000000 16 H 2.131638 2.514768 3.120464 1.098207 1.848024 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): 4.0704944 2.7056315 1.8874540 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 136.0945677246 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) = 0.799798775538E-01 A.U. after 10 cycles Convg = 0.4367D-08 -V/T = 1.0038 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=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.16D-02 Max=2.87D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.88D-03 Max=3.06D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.87D-04 Max=3.07D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.11D-05 Max=2.70D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.13D-06 Max=2.70D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.15D-07 Max=3.12D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.35D-08 Max=3.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.62D-09 Max=3.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.05 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 -0.001315166 -0.000013860 0.000315750 2 6 -0.001315396 0.000012975 0.000315870 3 1 -0.000159078 0.000008962 0.000091623 4 1 -0.000159117 -0.000009085 0.000091704 5 6 -0.000727993 -0.000021347 -0.000181286 6 1 -0.000084361 0.000001526 0.000000235 7 1 -0.000009286 -0.000017653 -0.000099654 8 6 -0.000727916 0.000020838 -0.000181475 9 1 -0.000084379 -0.000001593 0.000000241 10 1 -0.000009273 0.000017658 -0.000099758 11 6 0.001964323 -0.000010892 -0.000111509 12 1 0.000213283 0.000005606 -0.000044562 13 1 0.000118238 0.000006736 0.000029295 14 6 0.001964532 0.000012248 -0.000111267 15 1 0.000118274 -0.000006630 0.000029328 16 1 0.000213315 -0.000005490 -0.000044537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964532 RMS 0.000515522 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 5.73535 # 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 -1.345510 -0.724998 -0.249778 2 6 0 -1.346093 0.723971 -0.249932 3 1 0 -1.967575 -1.184934 -1.038956 4 1 0 -1.968546 1.183239 -1.039192 5 6 0 -0.665972 -1.502511 0.598008 6 1 0 -0.703472 -2.597892 0.537453 7 1 0 -0.031312 -1.104015 1.400455 8 6 0 -0.667161 1.502210 0.597674 9 1 0 -0.705544 2.597547 0.536888 10 1 0 -0.032157 1.104395 1.400188 11 6 0 1.917959 -0.662956 -0.362909 12 1 0 2.332260 -1.256791 0.462798 13 1 0 1.498415 -1.256238 -1.186426 14 6 0 1.917671 0.664212 -0.362540 15 1 0 1.497865 1.257773 -1.185723 16 1 0 2.331719 1.257766 0.463497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448970 0.000000 3 H 1.105127 2.157016 0.000000 4 H 2.157016 1.105127 2.368173 0.000000 5 C 1.336054 2.477658 2.115343 3.404464 0.000000 6 H 2.130652 3.473861 2.465658 4.287560 1.097694 7 H 2.143372 2.791767 3.115508 3.864749 1.097959 8 C 2.477658 1.336053 3.404464 2.115343 3.004721 9 H 3.473861 2.130651 4.287560 2.465658 4.100705 10 H 2.791768 2.143372 3.864750 3.115509 2.800210 11 C 3.266019 3.548291 3.978300 4.355538 2.881825 12 H 3.783724 4.238123 4.555108 5.167848 3.011321 13 H 3.040960 3.590192 3.469859 4.241762 2.815924 14 C 3.548376 3.266253 4.355688 3.978684 3.506074 15 H 3.590565 3.041175 4.242361 3.470306 3.934851 16 H 4.238175 3.784206 5.167986 4.555865 4.077177 6 7 8 9 10 6 H 0.000000 7 H 1.851551 0.000000 8 C 4.100705 2.800209 0.000000 9 H 5.195440 3.860298 1.097694 0.000000 10 H 3.860298 2.208410 1.097960 1.851551 0.000000 11 C 3.380315 2.665266 3.506210 4.280571 3.167806 12 H 3.319608 2.547354 4.077598 4.908123 3.470500 13 H 3.101629 3.009185 3.934688 4.762238 3.821755 14 C 4.280386 3.167540 2.881945 3.380534 2.665107 15 H 4.762496 3.821615 2.815598 3.101193 3.008559 16 H 4.907540 3.469843 3.011816 3.320447 2.547316 11 12 13 14 15 11 C 0.000000 12 H 1.098216 0.000000 13 H 1.098263 1.848037 0.000000 14 C 1.327168 2.131507 2.131360 0.000000 15 H 2.131361 3.120396 2.514011 1.098263 0.000000 16 H 2.131506 2.514557 3.120394 1.098216 1.848037 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): 4.0766070 2.6611309 1.8640068 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 135.8518983067 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) = 0.797072909767E-01 A.U. after 10 cycles Convg = 0.4347D-08 -V/T = 1.0037 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=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.14D-02 Max=2.86D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.85D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.83D-04 Max=3.04D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.06D-05 Max=2.68D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.09D-06 Max=2.67D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.14D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.31D-08 Max=3.56D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.57D-09 Max=3.69D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.05 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 -0.001267713 -0.000018521 0.000316849 2 6 -0.001267910 0.000017677 0.000316961 3 1 -0.000152840 0.000009690 0.000095759 4 1 -0.000152868 -0.000009806 0.000095838 5 6 -0.000645694 -0.000009575 -0.000219519 6 1 -0.000073749 0.000001687 -0.000004427 7 1 -0.000006454 -0.000017324 -0.000105120 8 6 -0.000645591 0.000009107 -0.000219706 9 1 -0.000073760 -0.000001747 -0.000004423 10 1 -0.000006446 0.000017328 -0.000105220 11 6 0.001836073 -0.000013622 -0.000073929 12 1 0.000203867 0.000007019 -0.000046415 13 1 0.000106479 0.000008048 0.000036695 14 6 0.001836209 0.000014896 -0.000073684 15 1 0.000106505 -0.000007956 0.000036728 16 1 0.000203889 -0.000006902 -0.000046388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001836209 RMS 0.000485471 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.98476 # 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 -1.358769 -0.725029 -0.246464 2 6 0 -1.359354 0.723993 -0.246616 3 1 0 -1.988763 -1.184752 -1.029489 4 1 0 -1.989741 1.183043 -1.029720 5 6 0 -0.672501 -1.502825 0.595496 6 1 0 -0.712417 -2.598202 0.536365 7 1 0 -0.028592 -1.104589 1.390702 8 6 0 -0.673688 1.502519 0.595160 9 1 0 -0.714491 2.597851 0.535799 10 1 0 -0.029430 1.104971 1.390428 11 6 0 1.936896 -0.662896 -0.363519 12 1 0 2.358249 -1.256689 0.458658 13 1 0 1.509963 -1.256237 -1.183213 14 6 0 1.936609 0.664165 -0.363148 15 1 0 1.509414 1.257783 -1.182504 16 1 0 2.357710 1.257677 0.459361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449021 0.000000 3 H 1.105154 2.156931 0.000000 4 H 2.156931 1.105155 2.367796 0.000000 5 C 1.335975 2.477829 2.115253 3.404458 0.000000 6 H 2.130580 3.473984 2.465522 4.287423 1.097698 7 H 2.143304 2.792033 3.115449 3.864946 1.097981 8 C 2.477829 1.335975 3.404458 2.115253 3.005344 9 H 3.473984 2.130580 4.287422 2.465521 4.101326 10 H 2.792034 2.143305 3.864947 3.115450 2.801081 11 C 3.298329 3.578042 4.015800 4.389737 2.904160 12 H 3.820482 4.270958 4.595244 5.203131 3.043806 13 H 3.064197 3.609917 3.502831 4.268674 2.826262 14 C 3.578127 3.298565 4.389881 4.016189 3.524528 15 H 3.610289 3.064416 4.269267 3.503286 3.942460 16 H 4.271011 3.820967 5.203265 4.596005 4.101351 6 7 8 9 10 6 H 0.000000 7 H 1.851591 0.000000 8 C 4.101326 2.801080 0.000000 9 H 5.196054 3.861267 1.097698 0.000000 10 H 3.861267 2.209560 1.097982 1.851592 0.000000 11 C 3.402067 2.671241 3.524662 4.297802 3.173030 12 H 3.351819 2.566876 4.101769 4.930027 3.485203 13 H 3.113967 3.002530 3.942294 4.770450 3.816891 14 C 4.297616 3.172774 2.904280 3.402291 2.671076 15 H 4.770709 3.816760 2.825938 3.113536 3.001895 16 H 4.929444 3.484556 3.044301 3.352661 2.566835 11 12 13 14 15 11 C 0.000000 12 H 1.098228 0.000000 13 H 1.098282 1.848061 0.000000 14 C 1.327061 2.131390 2.131309 0.000000 15 H 2.131310 3.120337 2.514020 1.098282 0.000000 16 H 2.131389 2.514366 3.120335 1.098228 1.848061 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): 4.0836170 2.6182279 1.8410760 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 135.6170079264 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) = 0.794491625877E-01 A.U. after 10 cycles Convg = 0.4152D-08 -V/T = 1.0037 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=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.12D-02 Max=2.84D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.83D-03 Max=3.31D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.80D-04 Max=3.01D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.01D-05 Max=2.67D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.04D-06 Max=2.63D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.14D-07 Max=3.07D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.28D-08 Max=3.56D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.52D-09 Max=3.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.06 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 -0.001220754 -0.000023161 0.000317341 2 6 -0.001220916 0.000022357 0.000317443 3 1 -0.000146277 0.000010455 0.000099485 4 1 -0.000146294 -0.000010563 0.000099562 5 6 -0.000576751 0.000000467 -0.000251500 6 1 -0.000065018 0.000001880 -0.000008168 7 1 -0.000004708 -0.000017211 -0.000110024 8 6 -0.000576621 -0.000000905 -0.000251683 9 1 -0.000065023 -0.000001933 -0.000008165 10 1 -0.000004705 0.000017212 -0.000110119 11 6 0.001722133 -0.000016933 -0.000042252 12 1 0.000195630 0.000008836 -0.000049798 13 1 0.000095723 0.000009776 0.000044810 14 6 0.001722199 0.000018136 -0.000042007 15 1 0.000095740 -0.000009699 0.000044843 16 1 0.000195642 -0.000008715 -0.000049768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722199 RMS 0.000458973 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 6.23417 # OF POINTS ALONG THE PATH = 25 # 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 -1.372228 -0.725055 -0.243012 2 6 0 -1.372815 0.724010 -0.243163 3 1 0 -2.010524 -1.184587 -1.019434 4 1 0 -2.011508 1.182863 -1.019660 5 6 0 -0.678622 -1.503109 0.592563 6 1 0 -0.720760 -2.598479 0.534781 7 1 0 -0.025244 -1.105121 1.380166 8 6 0 -0.679809 1.502799 0.592224 9 1 0 -0.722835 2.598123 0.534215 10 1 0 -0.026076 1.105505 1.379885 11 6 0 1.955602 -0.662842 -0.363834 12 1 0 2.384899 -1.256596 0.454270 13 1 0 1.520490 -1.256232 -1.179210 14 6 0 1.955315 0.664124 -0.363459 15 1 0 1.519942 1.257789 -1.178497 16 1 0 2.384361 1.257600 0.454978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449065 0.000000 3 H 1.105180 2.156852 0.000000 4 H 2.156852 1.105180 2.367449 0.000000 5 C 1.335905 2.477983 2.115172 3.404451 0.000000 6 H 2.130514 3.474090 2.465394 4.287291 1.097702 7 H 2.143251 2.792286 3.115403 3.865136 1.098006 8 C 2.477983 1.335905 3.404451 2.115172 3.005909 9 H 3.474090 2.130514 4.287290 2.465394 4.101885 10 H 2.792287 2.143251 3.865137 3.115403 2.801885 11 C 3.330604 3.607807 4.053663 4.424329 2.925727 12 H 3.858075 4.304604 4.636456 5.239448 3.076533 13 H 3.086493 3.628878 3.535353 4.295306 2.834823 14 C 3.607890 3.330841 4.424467 4.054056 3.542387 15 H 3.629250 3.086715 4.295892 3.535814 3.948784 16 H 4.304657 3.858560 5.239578 4.637219 4.125810 6 7 8 9 10 6 H 0.000000 7 H 1.851631 0.000000 8 C 4.101885 2.801884 0.000000 9 H 5.196602 3.862160 1.097702 0.000000 10 H 3.862160 2.210626 1.098007 1.851631 0.000000 11 C 3.423027 2.675985 3.542518 4.314441 3.177208 12 H 3.384117 2.586313 4.126224 4.952096 3.499869 13 H 3.124515 2.993749 3.948614 4.777487 3.810333 14 C 4.314255 3.176960 2.925848 3.423252 2.675814 15 H 4.777747 3.810210 2.834500 3.124088 2.993106 16 H 4.951514 3.499231 3.077027 3.384958 2.586270 11 12 13 14 15 11 C 0.000000 12 H 1.098241 0.000000 13 H 1.098304 1.848095 0.000000 14 C 1.326966 2.131288 2.131265 0.000000 15 H 2.131266 3.120289 2.514021 1.098305 0.000000 16 H 2.131287 2.514196 3.120288 1.098241 1.848096 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): 4.0914814 2.5768822 1.8186685 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 135.3898730712 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) = 0.792037840809E-01 A.U. after 10 cycles Convg = 0.4987D-08 -V/T = 1.0037 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=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.10D-02 Max=2.83D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.81D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.76D-04 Max=2.99D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.97D-05 Max=2.65D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.01D-06 Max=2.60D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.14D-07 Max=3.03D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.24D-08 Max=3.56D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.48D-09 Max=3.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.08 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 -0.001174599 -0.000027731 0.000317348 2 6 -0.001174724 0.000026966 0.000317438 3 1 -0.000139500 0.000011233 0.000102871 4 1 -0.000139507 -0.000011333 0.000102942 5 6 -0.000517938 0.000009396 -0.000278834 6 1 -0.000057669 0.000002099 -0.000011234 7 1 -0.000003816 -0.000017220 -0.000114463 8 6 -0.000517783 -0.000009809 -0.000279013 9 1 -0.000057666 -0.000002146 -0.000011233 10 1 -0.000003817 0.000017218 -0.000114551 11 6 0.001619406 -0.000021063 -0.000014929 12 1 0.000188195 0.000011171 -0.000054857 13 1 0.000085904 0.000012035 0.000053998 14 6 0.001619402 0.000022203 -0.000014687 15 1 0.000085913 -0.000011973 0.000054031 16 1 0.000188199 -0.000011045 -0.000054826 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619406 RMS 0.000435249 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 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: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 6.48358 # OF POINTS ALONG THE PATH = 26 # 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 -1.385840 -0.725078 -0.239430 2 6 0 -1.386427 0.724024 -0.239580 3 1 0 -2.032765 -1.184435 -1.008816 4 1 0 -2.033754 1.182696 -1.009036 5 6 0 -0.684364 -1.503368 0.589227 6 1 0 -0.728556 -2.598728 0.532739 7 1 0 -0.021317 -1.105616 1.368868 8 6 0 -0.685549 1.503054 0.588886 9 1 0 -0.730631 2.598366 0.532173 10 1 0 -0.022144 1.106001 1.368580 11 6 0 1.974061 -0.662793 -0.363864 12 1 0 2.412294 -1.256512 0.449533 13 1 0 1.529856 -1.256224 -1.174329 14 6 0 1.973774 0.664089 -0.363487 15 1 0 1.529307 1.257790 -1.173611 16 1 0 2.411755 1.257533 0.450246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449102 0.000000 3 H 1.105204 2.156778 0.000000 4 H 2.156777 1.105204 2.367130 0.000000 5 C 1.335842 2.478121 2.115099 3.404443 0.000000 6 H 2.130453 3.474184 2.465275 4.287165 1.097706 7 H 2.143210 2.792527 3.115367 3.865320 1.098034 8 C 2.478121 1.335842 3.404443 2.115099 3.006422 9 H 3.474183 2.130453 4.287164 2.465274 4.102391 10 H 2.792528 2.143211 3.865321 3.115368 2.802630 11 C 3.362781 3.637525 4.091788 4.459222 2.946553 12 H 3.896526 4.339088 4.678732 5.276790 3.109621 13 H 3.107642 3.646895 3.567187 4.321455 2.841475 14 C 3.637607 3.363019 4.459355 4.092184 3.559667 15 H 3.647265 3.107866 4.322034 3.567651 3.953724 16 H 4.339140 3.897010 5.276915 4.679494 4.150644 6 7 8 9 10 6 H 0.000000 7 H 1.851670 0.000000 8 C 4.102391 2.802629 0.000000 9 H 5.197094 3.862986 1.097706 0.000000 10 H 3.862987 2.211617 1.098034 1.851670 0.000000 11 C 3.443237 2.679550 3.559797 4.330520 3.180383 12 H 3.416637 2.605841 4.151055 4.974424 3.514628 13 H 3.133181 2.982729 3.953551 4.783285 3.802000 14 C 4.330333 3.180141 2.946672 3.443464 2.679372 15 H 4.783546 3.801884 2.841151 3.132757 2.982076 16 H 4.973843 3.513998 3.110112 3.417475 2.605795 11 12 13 14 15 11 C 0.000000 12 H 1.098256 0.000000 13 H 1.098331 1.848141 0.000000 14 C 1.326882 2.131200 2.131227 0.000000 15 H 2.131228 3.120253 2.514014 1.098331 0.000000 16 H 2.131199 2.514046 3.120251 1.098256 1.848142 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): 4.1001798 2.5370599 1.7967922 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 135.1705566423 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) = 0.789697786302E-01 A.U. after 10 cycles Convg = 0.4915D-08 -V/T = 1.0037 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=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.09D-02 Max=2.81D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.79D-03 Max=3.41D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.73D-04 Max=2.97D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.93D-05 Max=2.64D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.97D-06 Max=2.56D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.13D-07 Max=3.00D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.20D-08 Max=3.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.42D-09 Max=3.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.10 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 -0.001129409 -0.000032218 0.000316993 2 6 -0.001129496 0.000031491 0.000317069 3 1 -0.000132586 0.000012013 0.000105977 4 1 -0.000132583 -0.000012104 0.000106041 5 6 -0.000466953 0.000017548 -0.000302733 6 1 -0.000051358 0.000002333 -0.000013810 7 1 -0.000003599 -0.000017305 -0.000118520 8 6 -0.000466773 -0.000017943 -0.000302906 9 1 -0.000051348 -0.000002376 -0.000013812 10 1 -0.000003603 0.000017297 -0.000118599 11 6 0.001525634 -0.000026302 0.000009174 12 1 0.000181203 0.000014179 -0.000061840 13 1 0.000077053 0.000014976 0.000064666 14 6 0.001525563 0.000027387 0.000009408 15 1 0.000077055 -0.000014932 0.000064699 16 1 0.000181200 -0.000014044 -0.000061808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525634 RMS 0.000413762 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 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: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 6.73300 # OF POINTS ALONG THE PATH = 27 # 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 -1.399561 -0.725099 -0.235727 2 6 0 -1.400149 0.724035 -0.235876 3 1 0 -2.055405 -1.184295 -0.997653 4 1 0 -2.056398 1.182541 -0.997870 5 6 0 -0.689745 -1.503604 0.585502 6 1 0 -0.735846 -2.598953 0.530266 7 1 0 -0.016855 -1.106076 1.356821 8 6 0 -0.690928 1.503285 0.585159 9 1 0 -0.737921 2.598585 0.529699 10 1 0 -0.017678 1.106463 1.356528 11 6 0 1.992254 -0.662750 -0.363617 12 1 0 2.440531 -1.256439 0.444335 13 1 0 1.537905 -1.256212 -1.168460 14 6 0 1.991966 0.664058 -0.363238 15 1 0 1.537354 1.257785 -1.167737 16 1 0 2.439990 1.257478 0.445053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449135 0.000000 3 H 1.105226 2.156708 0.000000 4 H 2.156708 1.105226 2.366836 0.000000 5 C 1.335786 2.478247 2.115033 3.404435 0.000000 6 H 2.130396 3.474265 2.465163 4.287045 1.097709 7 H 2.143182 2.792757 3.115342 3.865498 1.098064 8 C 2.478247 1.335786 3.404435 2.115033 3.006889 9 H 3.474265 2.130396 4.287044 2.465163 4.102851 10 H 2.792758 2.143182 3.865498 3.115343 2.803320 11 C 3.394798 3.667136 4.130080 4.494325 2.966645 12 H 3.935875 4.374447 4.722074 5.315162 3.143191 13 H 3.127423 3.663775 3.598086 4.346911 2.846052 14 C 3.667216 3.395035 4.494453 4.130477 3.576373 15 H 3.664143 3.127647 4.347482 3.598552 3.957156 16 H 4.374497 3.936355 5.315283 4.722833 4.175948 6 7 8 9 10 6 H 0.000000 7 H 1.851708 0.000000 8 C 4.102851 2.803319 0.000000 9 H 5.197538 3.863751 1.097709 0.000000 10 H 3.863752 2.212539 1.098064 1.851709 0.000000 11 C 3.462722 2.681971 3.576500 4.346052 3.182584 12 H 3.449508 2.625641 4.176355 4.997104 3.529616 13 H 3.139836 2.969321 3.956981 4.787753 3.791785 14 C 4.345866 3.182348 2.966763 3.462948 2.681788 15 H 4.788014 3.791675 2.845726 3.139412 2.968659 16 H 4.996524 3.528994 3.143677 3.450341 2.625590 11 12 13 14 15 11 C 0.000000 12 H 1.098274 0.000000 13 H 1.098363 1.848199 0.000000 14 C 1.326808 2.131125 2.131195 0.000000 15 H 2.131196 3.120228 2.513997 1.098363 0.000000 16 H 2.131124 2.513917 3.120227 1.098274 1.848200 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): 4.1097073 2.4987369 1.7754569 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 134.9592145527 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) = 0.787459857551E-01 A.U. after 10 cycles Convg = 0.4808D-08 -V/T = 1.0037 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=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.07D-02 Max=2.80D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.77D-03 Max=3.43D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.71D-04 Max=2.95D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.90D-05 Max=2.63D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.94D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.13D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.16D-08 Max=3.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.37D-09 Max=3.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.12 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 -0.001085276 -0.000036620 0.000316384 2 6 -0.001085325 0.000035929 0.000316445 3 1 -0.000125590 0.000012788 0.000108845 4 1 -0.000125577 -0.000012870 0.000108900 5 6 -0.000422164 0.000025114 -0.000324092 6 1 -0.000045849 0.000002575 -0.000016031 7 1 -0.000003922 -0.000017435 -0.000122243 8 6 -0.000421962 -0.000025494 -0.000324258 9 1 -0.000045833 -0.000002614 -0.000016034 10 1 -0.000003930 0.000017421 -0.000122311 11 6 0.001439193 -0.000033007 0.000030872 12 1 0.000174280 0.000018055 -0.000071098 13 1 0.000069314 0.000018796 0.000077279 14 6 0.001439057 0.000034040 0.000031095 15 1 0.000069311 -0.000018771 0.000077312 16 1 0.000174272 -0.000017908 -0.000071064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439193 RMS 0.000394158 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 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: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 6.98241 # OF POINTS ALONG THE PATH = 28 # 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 -1.413349 -0.725118 -0.231912 2 6 0 -1.413937 0.724045 -0.232061 3 1 0 -2.078364 -1.184167 -0.985967 4 1 0 -2.079360 1.182399 -0.986179 5 6 0 -0.694779 -1.503818 0.581398 6 1 0 -0.742659 -2.599155 0.527380 7 1 0 -0.011898 -1.106502 1.344043 8 6 0 -0.695959 1.503495 0.581053 9 1 0 -0.744730 2.598782 0.526812 10 1 0 -0.012715 1.106890 1.343744 11 6 0 2.010157 -0.662711 -0.363096 12 1 0 2.469712 -1.256374 0.438543 13 1 0 1.544470 -1.256195 -1.161469 14 6 0 2.009868 0.664032 -0.362714 15 1 0 1.543916 1.257774 -1.160740 16 1 0 2.469168 1.257433 0.439266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449163 0.000000 3 H 1.105247 2.156643 0.000000 4 H 2.156643 1.105247 2.366566 0.000000 5 C 1.335735 2.478361 2.114975 3.404427 0.000000 6 H 2.130343 3.474337 2.465060 4.286931 1.097713 7 H 2.143164 2.792976 3.115327 3.865669 1.098096 8 C 2.478362 1.335735 3.404427 2.114975 3.007313 9 H 3.474337 2.130343 4.286931 2.465059 4.103267 10 H 2.792977 2.143164 3.865670 3.115328 2.803958 11 C 3.426587 3.696577 4.168440 4.529549 2.986002 12 H 3.976167 4.410726 4.766492 5.354578 3.177364 13 H 3.145602 3.679310 3.627798 4.371454 2.848357 14 C 3.696655 3.426822 4.529672 4.168836 3.592497 15 H 3.679674 3.145824 4.372018 3.628261 3.958938 16 H 4.410774 3.976642 5.354694 4.767245 4.201817 6 7 8 9 10 6 H 0.000000 7 H 1.851746 0.000000 8 C 4.103267 2.803957 0.000000 9 H 5.197937 3.864458 1.097713 0.000000 10 H 3.864458 2.213392 1.098097 1.851747 0.000000 11 C 3.481488 2.683278 3.592622 4.361040 3.183835 12 H 3.482855 2.645899 4.202222 5.020225 3.544976 13 H 3.144314 2.953350 3.958762 4.790780 3.779562 14 C 4.360855 3.183605 2.986117 3.481712 2.683089 15 H 4.791041 3.779457 2.848028 3.143888 2.952679 16 H 5.019648 3.544361 3.177842 3.483679 2.645844 11 12 13 14 15 11 C 0.000000 12 H 1.098295 0.000000 13 H 1.098402 1.848272 0.000000 14 C 1.326743 2.131063 2.131168 0.000000 15 H 2.131169 3.120216 2.513969 1.098402 0.000000 16 H 2.131062 2.513808 3.120215 1.098295 1.848272 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): 4.1200694 2.4618990 1.7546755 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 134.7560924000 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) = 0.785313779808E-01 A.U. after 10 cycles Convg = 0.5649D-08 -V/T = 1.0037 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=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.05D-02 Max=2.78D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.75D-03 Max=3.44D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.69D-04 Max=2.93D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.87D-05 Max=2.62D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.92D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.13D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.11D-08 Max=3.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.31D-09 Max=3.62D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.15 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 -0.001042248 -0.000040923 0.000315573 2 6 -0.001042257 0.000040267 0.000315617 3 1 -0.000118558 0.000013550 0.000111484 4 1 -0.000118538 -0.000013621 0.000111529 5 6 -0.000382465 0.000032190 -0.000343512 6 1 -0.000040976 0.000002817 -0.000017995 7 1 -0.000004681 -0.000017585 -0.000125635 8 6 -0.000382246 -0.000032557 -0.000343665 9 1 -0.000040954 -0.000002853 -0.000018001 10 1 -0.000004690 0.000017564 -0.000125691 11 6 0.001358962 -0.000041609 0.000050726 12 1 0.000166992 0.000023037 -0.000083076 13 1 0.000062960 0.000023741 0.000092361 14 6 0.001358763 0.000042594 0.000050936 15 1 0.000062953 -0.000023737 0.000092392 16 1 0.000166981 -0.000022876 -0.000083043 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358962 RMS 0.000376213 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 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: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 7.23183 # OF POINTS ALONG THE PATH = 29 # 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 -1.427161 -0.725135 -0.227993 2 6 0 -1.427749 0.724053 -0.228141 3 1 0 -2.101561 -1.184050 -0.973779 4 1 0 -2.102557 1.182267 -0.973988 5 6 0 -0.699475 -1.504012 0.576923 6 1 0 -0.749011 -2.599337 0.524094 7 1 0 -0.006486 -1.106894 1.330551 8 6 0 -0.700652 1.503685 0.576577 9 1 0 -0.751080 2.598958 0.523524 10 1 0 -0.007301 1.107284 1.330248 11 6 0 2.027742 -0.662675 -0.362302 12 1 0 2.499941 -1.256319 0.432004 13 1 0 1.549376 -1.256173 -1.153198 14 6 0 2.027450 0.664010 -0.361917 15 1 0 1.548817 1.257757 -1.152465 16 1 0 2.499391 1.257400 0.432732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449188 0.000000 3 H 1.105267 2.156584 0.000000 4 H 2.156584 1.105267 2.366317 0.000000 5 C 1.335690 2.478465 2.114923 3.404419 0.000000 6 H 2.130294 3.474401 2.464964 4.286825 1.097716 7 H 2.143155 2.793184 3.115321 3.865834 1.098130 8 C 2.478465 1.335690 3.404419 2.114923 3.007698 9 H 3.474401 2.130294 4.286825 2.464964 4.103643 10 H 2.793185 2.143156 3.865835 3.115322 2.804545 11 C 3.458077 3.725779 4.206765 4.564794 3.004613 12 H 4.017448 4.447968 4.811992 5.395045 3.212260 13 H 3.161926 3.693277 3.656054 4.394852 2.848170 14 C 3.725855 3.458309 4.564912 4.207158 3.608027 15 H 3.693637 3.162145 4.395407 3.656512 3.958910 16 H 4.448013 4.017915 5.395156 4.812737 4.228348 6 7 8 9 10 6 H 0.000000 7 H 1.851783 0.000000 8 C 4.103643 2.804544 0.000000 9 H 5.198295 3.865107 1.097716 0.000000 10 H 3.865108 2.214178 1.098131 1.851784 0.000000 11 C 3.499531 2.683499 3.608150 4.375476 3.184161 12 H 3.516798 2.666813 4.228750 5.043875 3.560860 13 H 3.146423 2.934620 3.958733 4.792236 3.765192 14 C 4.375292 3.183935 3.004724 3.499751 2.683305 15 H 4.792497 3.765090 2.847837 3.145995 2.933941 16 H 5.043301 3.560251 3.212729 3.517611 2.666753 11 12 13 14 15 11 C 0.000000 12 H 1.098320 0.000000 13 H 1.098449 1.848361 0.000000 14 C 1.326685 2.131015 2.131146 0.000000 15 H 2.131147 3.120218 2.513930 1.098449 0.000000 16 H 2.131014 2.513719 3.120216 1.098320 1.848362 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): 4.1312761 2.4265412 1.7344644 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 134.5615129787 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) = 0.783250056548E-01 A.U. after 10 cycles Convg = 0.5678D-08 -V/T = 1.0037 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=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=2.77D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.73D-03 Max=3.43D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.66D-04 Max=2.91D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.84D-05 Max=2.61D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.89D-06 Max=2.49D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.12D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.07D-08 Max=3.53D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.25D-09 Max=3.61D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.18 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 -0.001000353 -0.000045082 0.000314553 2 6 -0.001000324 0.000044460 0.000314577 3 1 -0.000111543 0.000014280 0.000113857 4 1 -0.000111516 -0.000014340 0.000113889 5 6 -0.000347146 0.000038796 -0.000361326 6 1 -0.000036629 0.000003049 -0.000019768 7 1 -0.000005785 -0.000017721 -0.000128637 8 6 -0.000346916 -0.000039151 -0.000361462 9 1 -0.000036602 -0.000003081 -0.000019777 10 1 -0.000005795 0.000017692 -0.000128676 11 6 0.001284202 -0.000052614 0.000069084 12 1 0.000158818 0.000029412 -0.000098295 13 1 0.000058420 0.000030098 0.000110472 14 6 0.001283951 0.000053554 0.000069272 15 1 0.000058412 -0.000030117 0.000110500 16 1 0.000158806 -0.000029235 -0.000098263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284202 RMS 0.000359813 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 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: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 7.48124 # OF POINTS ALONG THE PATH = 30 # 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 -1.440952 -0.725151 -0.223981 2 6 0 -1.441539 0.724060 -0.224129 3 1 0 -2.124903 -1.183944 -0.961121 4 1 0 -2.125898 1.182147 -0.961329 5 6 0 -0.703842 -1.504188 0.572090 6 1 0 -0.754919 -2.599500 0.520420 7 1 0 -0.000673 -1.107254 1.316379 8 6 0 -0.705017 1.503857 0.571742 9 1 0 -0.756983 2.599116 0.519849 10 1 0 -0.001485 1.107645 1.316074 11 6 0 2.044976 -0.662644 -0.361236 12 1 0 2.531313 -1.256274 0.424545 13 1 0 1.552450 -1.256145 -1.143470 14 6 0 2.044680 0.663991 -0.360849 15 1 0 1.551885 1.257731 -1.142733 16 1 0 2.530757 1.257378 0.425277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449211 0.000000 3 H 1.105285 2.156530 0.000000 4 H 2.156530 1.105285 2.366091 0.000000 5 C 1.335649 2.478558 2.114878 3.404411 0.000000 6 H 2.130248 3.474457 2.464877 4.286726 1.097719 7 H 2.143156 2.793380 3.115324 3.865992 1.098167 8 C 2.478558 1.335649 3.404411 2.114878 3.008045 9 H 3.474457 2.130248 4.286726 2.464877 4.103981 10 H 2.793381 2.143156 3.865992 3.115325 2.805082 11 C 3.489189 3.754668 4.244938 4.599951 3.022465 12 H 4.059750 4.486208 4.858565 5.436558 3.247994 13 H 3.176141 3.705452 3.682579 4.416864 2.845264 14 C 3.754741 3.489416 4.600066 4.245325 3.622948 15 H 3.705807 3.176354 4.417412 3.683030 3.956908 16 H 4.486249 4.060209 5.436665 4.859298 4.255635 6 7 8 9 10 6 H 0.000000 7 H 1.851820 0.000000 8 C 4.103981 2.805081 0.000000 9 H 5.198616 3.865701 1.097719 0.000000 10 H 3.865701 2.214898 1.098167 1.851820 0.000000 11 C 3.516837 2.682676 3.623070 4.389346 3.183597 12 H 3.551446 2.688592 4.256034 5.068137 3.577430 13 H 3.145963 2.912940 3.956731 4.791988 3.748543 14 C 4.389164 3.183374 3.022571 3.517052 2.682478 15 H 4.792249 3.748442 2.844927 3.145531 2.912253 16 H 5.067566 3.576826 3.248452 3.552245 2.688529 11 12 13 14 15 11 C 0.000000 12 H 1.098351 0.000000 13 H 1.098506 1.848471 0.000000 14 C 1.326635 2.130980 2.131129 0.000000 15 H 2.131129 3.120234 2.513876 1.098506 0.000000 16 H 2.130979 2.513652 3.120233 1.098351 1.848472 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): 4.1433357 2.3926632 1.7148421 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 134.3758395095 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) = 0.781259574858E-01 A.U. after 10 cycles Convg = 0.6798D-08 -V/T = 1.0037 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=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.72D-03 Max=3.42D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.64D-04 Max=2.90D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.82D-05 Max=2.60D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.87D-06 Max=2.48D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.11D-07 Max=2.96D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.01D-08 Max=3.51D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.19D-09 Max=3.60D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.21 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 -0.000959603 -0.000049009 0.000313230 2 6 -0.000959537 0.000048417 0.000313231 3 1 -0.000104603 0.000014950 0.000115867 4 1 -0.000104571 -0.000014997 0.000115883 5 6 -0.000315845 0.000044879 -0.000377581 6 1 -0.000032740 0.000003261 -0.000021396 7 1 -0.000007152 -0.000017802 -0.000131105 8 6 -0.000315610 -0.000045221 -0.000377694 9 1 -0.000032708 -0.000003290 -0.000021405 10 1 -0.000007161 0.000017763 -0.000131123 11 6 0.001214508 -0.000066571 0.000086081 12 1 0.000149127 0.000037491 -0.000117286 13 1 0.000056286 0.000038185 0.000132144 14 6 0.001214214 0.000067468 0.000086243 15 1 0.000056279 -0.000038229 0.000132167 16 1 0.000149116 -0.000037295 -0.000117257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214508 RMS 0.000344924 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 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: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 7.73064 # OF POINTS ALONG THE PATH = 31 # 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 -1.454672 -0.725166 -0.219890 2 6 0 -1.455257 0.724066 -0.220039 3 1 0 -2.148286 -1.183847 -0.948040 4 1 0 -2.149278 1.182037 -0.948247 5 6 0 -0.707895 -1.504345 0.566917 6 1 0 -0.760394 -2.599645 0.516373 7 1 0 0.005474 -1.107580 1.301584 8 6 0 -0.709067 1.504010 0.566568 9 1 0 -0.762453 2.599256 0.515801 10 1 0 0.004663 1.107972 1.301278 11 6 0 2.061826 -0.662615 -0.359905 12 1 0 2.563908 -1.256239 0.415967 13 1 0 1.553541 -1.256110 -1.132096 14 6 0 2.061527 0.663975 -0.359516 15 1 0 1.552970 1.257695 -1.131355 16 1 0 2.563345 1.257369 0.416703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449232 0.000000 3 H 1.105302 2.156481 0.000000 4 H 2.156480 1.105302 2.365885 0.000000 5 C 1.335613 2.478642 2.114838 3.404403 0.000000 6 H 2.130206 3.474506 2.464799 4.286634 1.097722 7 H 2.143163 2.793563 3.115334 3.866141 1.098204 8 C 2.478642 1.335613 3.404403 2.114838 3.008355 9 H 3.474506 2.130206 4.286635 2.464799 4.104282 10 H 2.793564 2.143164 3.866142 3.115335 2.805570 11 C 3.519840 3.783163 4.282829 4.634899 3.039550 12 H 4.103089 4.525461 4.906173 5.479087 3.284667 13 H 3.188004 3.715618 3.707105 4.437256 2.839429 14 C 3.783234 3.520061 4.635012 4.283208 3.637250 15 H 3.715967 3.188210 4.437795 3.707546 3.952784 16 H 4.525500 4.103536 5.479190 4.906891 4.283764 6 7 8 9 10 6 H 0.000000 7 H 1.851855 0.000000 8 C 4.104283 2.805569 0.000000 9 H 5.198902 3.866239 1.097722 0.000000 10 H 3.866240 2.215552 1.098205 1.851856 0.000000 11 C 3.533394 2.680881 3.637370 4.402638 3.182205 12 H 3.586894 2.711458 4.284159 5.093082 3.594858 13 H 3.142743 2.888143 3.952609 4.789911 3.729506 14 C 4.402458 3.181983 3.039651 3.533603 2.680682 15 H 4.790170 3.729405 2.839088 3.142307 2.887451 16 H 5.092517 3.594259 3.285113 3.587675 2.711392 11 12 13 14 15 11 C 0.000000 12 H 1.098387 0.000000 13 H 1.098575 1.848605 0.000000 14 C 1.326591 2.130958 2.131116 0.000000 15 H 2.131117 3.120266 2.513805 1.098576 0.000000 16 H 2.130958 2.513608 3.120265 1.098387 1.848605 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): 4.1562461 2.3602619 1.6958270 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 134.1994151475 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) = 0.779333461111E-01 A.U. after 10 cycles Convg = 0.6740D-08 -V/T = 1.0037 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=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=2.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.70D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.63D-04 Max=2.89D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.80D-05 Max=2.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.85D-06 Max=2.48D-05 LinEq1: Iter= 6 NonCon= 44 RMS=5.10D-07 Max=2.95D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.96D-08 Max=3.50D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.13D-09 Max=3.58D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.24 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 -0.000919991 -0.000052554 0.000311399 2 6 -0.000919886 0.000051989 0.000311372 3 1 -0.000097819 0.000015513 0.000117349 4 1 -0.000097783 -0.000015547 0.000117344 5 6 -0.000288499 0.000050301 -0.000392011 6 1 -0.000029276 0.000003439 -0.000022889 7 1 -0.000008693 -0.000017765 -0.000132802 8 6 -0.000288271 -0.000050629 -0.000392088 9 1 -0.000029240 -0.000003464 -0.000022902 10 1 -0.000008702 0.000017717 -0.000132795 11 6 0.001149762 -0.000083999 0.000101645 12 1 0.000137168 0.000047576 -0.000140491 13 1 0.000057318 0.000048300 0.000157772 14 6 0.001149431 0.000084854 0.000101780 15 1 0.000057317 -0.000048369 0.000157784 16 1 0.000137164 -0.000047361 -0.000140468 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149762 RMS 0.000331584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 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: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 7.98005 # OF POINTS ALONG THE PATH = 32 # 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 -1.468266 -0.725180 -0.215739 2 6 0 -1.468849 0.724071 -0.215889 3 1 0 -2.171588 -1.183761 -0.934604 4 1 0 -2.172575 1.181938 -0.934813 5 6 0 -0.711655 -1.504485 0.561433 6 1 0 -0.765455 -2.599774 0.511974 7 1 0 0.011859 -1.107873 1.286253 8 6 0 -0.712825 1.504145 0.561083 9 1 0 -0.767507 2.599380 0.511399 10 1 0 0.011046 1.108265 1.285948 11 6 0 2.078266 -0.662590 -0.358321 12 1 0 2.597770 -1.256214 0.406056 13 1 0 1.552546 -1.256066 -1.118883 14 6 0 2.077963 0.663962 -0.357930 15 1 0 1.551967 1.257646 -1.118140 16 1 0 2.597199 1.257372 0.406795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449252 0.000000 3 H 1.105316 2.156437 0.000000 4 H 2.156436 1.105316 2.365700 0.000000 5 C 1.335580 2.478716 2.114804 3.404395 0.000000 6 H 2.130167 3.474549 2.464729 4.286551 1.097724 7 H 2.143177 2.793733 3.115350 3.866280 1.098243 8 C 2.478716 1.335580 3.404396 2.114804 3.008629 9 H 3.474549 2.130167 4.286552 2.464729 4.104549 10 H 2.793734 2.143177 3.866281 3.115351 2.806007 11 C 3.549949 3.811187 4.320298 4.669505 3.055879 12 H 4.147442 4.565713 4.954734 5.522563 3.322360 13 H 3.197313 3.723597 3.729391 4.455813 2.830509 14 C 3.811257 3.550164 4.669616 4.320667 3.650940 15 H 3.723941 3.197513 4.456346 3.729819 3.946431 16 H 4.565749 4.147878 5.522663 4.955435 4.312804 6 7 8 9 10 6 H 0.000000 7 H 1.851889 0.000000 8 C 4.104549 2.806006 0.000000 9 H 5.199154 3.866721 1.097724 0.000000 10 H 3.866722 2.216137 1.098244 1.851890 0.000000 11 C 3.549204 2.678235 3.651059 4.415347 3.180086 12 H 3.623211 2.735634 4.313195 5.118768 3.613324 13 H 3.136618 2.860133 3.946258 4.785909 3.708031 14 C 4.415171 3.179862 3.055976 3.549405 2.678038 15 H 4.786168 3.707927 2.830165 3.136177 2.859439 16 H 5.118210 3.612729 3.322793 3.623972 2.735567 11 12 13 14 15 11 C 0.000000 12 H 1.098429 0.000000 13 H 1.098658 1.848765 0.000000 14 C 1.326552 2.130950 2.131108 0.000000 15 H 2.131109 3.120316 2.513713 1.098659 0.000000 16 H 2.130950 2.513586 3.120315 1.098429 1.848766 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): 4.1699850 2.3293205 1.6774327 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 134.0324656289 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) = 0.777463177883E-01 A.U. after 10 cycles Convg = 0.7030D-08 -V/T = 1.0037 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=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.99D-02 Max=2.71D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.69D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.61D-04 Max=2.88D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.78D-05 Max=2.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.83D-06 Max=2.47D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.08D-07 Max=2.94D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.90D-08 Max=3.48D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.07D-09 Max=3.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.28 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 -0.000881479 -0.000055502 0.000308731 2 6 -0.000881335 0.000054957 0.000308668 3 1 -0.000091288 0.000015908 0.000118057 4 1 -0.000091252 -0.000015928 0.000118026 5 6 -0.000265347 0.000054848 -0.000403972 6 1 -0.000026234 0.000003566 -0.000024241 7 1 -0.000010316 -0.000017540 -0.000133393 8 6 -0.000265140 -0.000055159 -0.000404002 9 1 -0.000026195 -0.000003588 -0.000024256 10 1 -0.000010321 0.000017480 -0.000133354 11 6 0.001090101 -0.000105251 0.000115485 12 1 0.000122133 0.000059873 -0.000168059 13 1 0.000062386 0.000060640 0.000187393 14 6 0.001089758 0.000106070 0.000115575 15 1 0.000062390 -0.000060733 0.000187390 16 1 0.000122137 -0.000059642 -0.000168047 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090101 RMS 0.000319876 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 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: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 8.22945 # OF POINTS ALONG THE PATH = 33 # 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 -1.481682 -0.725194 -0.211552 2 6 0 -1.482262 0.724077 -0.211703 3 1 0 -2.194668 -1.183685 -0.920910 4 1 0 -2.195647 1.181850 -0.921124 5 6 0 -0.715161 -1.504607 0.555685 6 1 0 -0.770130 -2.599886 0.507254 7 1 0 0.018352 -1.108130 1.270519 8 6 0 -0.716328 1.504262 0.555335 9 1 0 -0.772174 2.599487 0.506677 10 1 0 0.017536 1.108522 1.270218 11 6 0 2.094283 -0.662567 -0.356507 12 1 0 2.632895 -1.256200 0.394592 13 1 0 1.549441 -1.256011 -1.103661 14 6 0 2.093976 0.663951 -0.356116 15 1 0 1.548856 1.257584 -1.102918 16 1 0 2.632315 1.257390 0.395332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449271 0.000000 3 H 1.105329 2.156398 0.000000 4 H 2.156398 1.105329 2.365535 0.000000 5 C 1.335550 2.478782 2.114773 3.404387 0.000000 6 H 2.130131 3.474587 2.464667 4.286477 1.097727 7 H 2.143194 2.793888 3.115370 3.866406 1.098281 8 C 2.478782 1.335550 3.404387 2.114773 3.008869 9 H 3.474588 2.130131 4.286477 2.464667 4.104782 10 H 2.793889 2.143194 3.866407 3.115370 2.806394 11 C 3.579450 3.838675 4.357203 4.703633 3.071498 12 H 4.192746 4.606908 5.004115 5.566867 3.361121 13 H 3.203956 3.729284 3.749264 4.472378 2.818449 14 C 3.838744 3.579658 4.703745 4.357559 3.664052 15 H 3.729624 3.204149 4.472906 3.749678 3.937820 16 H 4.606942 4.193168 5.566966 5.004795 4.342802 6 7 8 9 10 6 H 0.000000 7 H 1.851921 0.000000 8 C 4.104783 2.806393 0.000000 9 H 5.199374 3.867146 1.097727 0.000000 10 H 3.867147 2.216653 1.098282 1.851921 0.000000 11 C 3.564288 2.674926 3.664170 4.427489 3.177400 12 H 3.660432 2.761341 4.343188 5.145229 3.633006 13 H 3.127532 2.828928 3.937650 4.779953 3.684163 14 C 4.427318 3.177173 3.071592 3.564482 2.674736 15 H 4.780211 3.684053 2.818104 3.127088 2.828239 16 H 5.144680 3.632415 3.361541 3.661171 2.761278 11 12 13 14 15 11 C 0.000000 12 H 1.098477 0.000000 13 H 1.098757 1.848955 0.000000 14 C 1.326518 2.130956 2.131102 0.000000 15 H 2.131103 3.120382 2.513595 1.098758 0.000000 16 H 2.130956 2.513590 3.120381 1.098477 1.848956 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): 4.1844989 2.2997924 1.6596606 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 133.8749601645 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) = 0.775640930169E-01 A.U. after 10 cycles Convg = 0.7507D-08 -V/T = 1.0037 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=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.98D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.67D-03 Max=3.36D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.60D-04 Max=2.87D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.76D-05 Max=2.58D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.82D-06 Max=2.46D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.06D-07 Max=2.92D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.84D-08 Max=3.46D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.55D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.33 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 -0.000844002 -0.000057580 0.000304757 2 6 -0.000843822 0.000057050 0.000304651 3 1 -0.000085121 0.000016063 0.000117677 4 1 -0.000085085 -0.000016067 0.000117614 5 6 -0.000246899 0.000058239 -0.000412409 6 1 -0.000023644 0.000003624 -0.000025407 7 1 -0.000011929 -0.000017041 -0.000132459 8 6 -0.000246721 -0.000058529 -0.000412378 9 1 -0.000023603 -0.000003643 -0.000025424 10 1 -0.000011930 0.000016969 -0.000132381 11 6 0.001035939 -0.000130310 0.000127042 12 1 0.000103257 0.000074395 -0.000199598 13 1 0.000072338 0.000075177 0.000220426 14 6 0.001035595 0.000131085 0.000127094 15 1 0.000072354 -0.000075288 0.000220399 16 1 0.000103272 -0.000074143 -0.000199604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035939 RMS 0.000309890 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 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: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 8.47885 # OF POINTS ALONG THE PATH = 34 # 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 -1.494870 -0.725207 -0.207358 2 6 0 -1.495447 0.724082 -0.207510 3 1 0 -2.217377 -1.183619 -0.907083 4 1 0 -2.218344 1.181772 -0.907304 5 6 0 -0.718470 -1.504711 0.549739 6 1 0 -0.774465 -2.599983 0.502260 7 1 0 0.024786 -1.108352 1.254560 8 6 0 -0.719635 1.504363 0.549390 9 1 0 -0.776500 2.599579 0.501680 10 1 0 0.023963 1.108744 1.254268 11 6 0 2.109890 -0.662546 -0.354503 12 1 0 2.669211 -1.256197 0.381369 13 1 0 1.544330 -1.255941 -1.086310 14 6 0 2.109579 0.663942 -0.354112 15 1 0 1.543738 1.257503 -1.085568 16 1 0 2.668624 1.257421 0.382109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449289 0.000000 3 H 1.105339 2.156365 0.000000 4 H 2.156365 1.105339 2.365391 0.000000 5 C 1.335522 2.478838 2.114746 3.404378 0.000000 6 H 2.130100 3.474621 2.464615 4.286412 1.097729 7 H 2.143213 2.794024 3.115392 3.866518 1.098319 8 C 2.478838 1.335522 3.404379 2.114746 3.009075 9 H 3.474621 2.130100 4.286412 2.464615 4.104982 10 H 2.794025 2.143213 3.866519 3.115392 2.806727 11 C 3.608306 3.865591 4.393416 4.737163 3.086505 12 H 4.238882 4.648941 5.054119 5.611824 3.400954 13 H 3.207955 3.732696 3.766668 4.486893 2.803356 14 C 3.865660 3.608507 4.737279 4.393756 3.676665 15 H 3.733033 3.208141 4.487418 3.767065 3.927040 16 H 4.648975 4.239290 5.611925 5.054776 4.373772 6 7 8 9 10 6 H 0.000000 7 H 1.851950 0.000000 8 C 4.104982 2.806726 0.000000 9 H 5.199562 3.867512 1.097729 0.000000 10 H 3.867512 2.217096 1.098319 1.851950 0.000000 11 C 3.578715 2.671233 3.676782 4.439117 3.174382 12 H 3.698550 2.788781 4.374152 5.172467 3.654071 13 H 3.115575 2.794722 3.926873 4.772107 3.658081 14 C 4.438951 3.174148 3.086596 3.578901 2.671054 15 H 4.772364 3.657963 2.803014 3.115129 2.794044 16 H 5.171930 3.653482 3.401362 3.699265 2.788727 11 12 13 14 15 11 C 0.000000 12 H 1.098531 0.000000 13 H 1.098871 1.849173 0.000000 14 C 1.326488 2.130975 2.131097 0.000000 15 H 2.131097 3.120463 2.513445 1.098872 0.000000 16 H 2.130975 2.513619 3.120462 1.098531 1.849174 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): 4.1996922 2.2715820 1.6424909 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 133.7264359453 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) = 0.773860421806E-01 A.U. after 10 cycles Convg = 0.7933D-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=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.97D-02 Max=2.68D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=3.33D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.58D-04 Max=2.85D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.75D-05 Max=2.58D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.80D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.04D-07 Max=2.89D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.80D-08 Max=3.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.98D-09 Max=3.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.37 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 -0.000807456 -0.000058499 0.000298901 2 6 -0.000807232 0.000057977 0.000298739 3 1 -0.000079419 0.000015903 0.000115864 4 1 -0.000079389 -0.000015892 0.000115761 5 6 -0.000233890 0.000060178 -0.000415868 6 1 -0.000021565 0.000003596 -0.000026305 7 1 -0.000013465 -0.000016195 -0.000129547 8 6 -0.000233760 -0.000060444 -0.000415756 9 1 -0.000021523 -0.000003613 -0.000026324 10 1 -0.000013458 0.000016110 -0.000129422 11 6 0.000987899 -0.000158507 0.000135527 12 1 0.000080043 0.000090788 -0.000233849 13 1 0.000087770 0.000091490 0.000255347 14 6 0.000987582 0.000159246 0.000135526 15 1 0.000087794 -0.000091613 0.000255286 16 1 0.000080071 -0.000090527 -0.000233881 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987899 RMS 0.000301654 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 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: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 8.72825 # OF POINTS ALONG THE PATH = 35 # 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 -1.507795 -0.725220 -0.203187 2 6 0 -1.508367 0.724087 -0.203342 3 1 0 -2.239565 -1.183563 -0.893277 4 1 0 -2.240517 1.181705 -0.893509 5 6 0 -0.721669 -1.504799 0.543680 6 1 0 -0.778531 -2.600064 0.497056 7 1 0 0.030951 -1.108536 1.238605 8 6 0 -0.722833 1.504446 0.543334 9 1 0 -0.780558 2.599656 0.496474 10 1 0 0.030117 1.108926 1.238326 11 6 0 2.125137 -0.662527 -0.352364 12 1 0 2.706568 -1.256207 0.366228 13 1 0 1.537475 -1.255856 -1.066794 14 6 0 2.124824 0.663934 -0.351975 15 1 0 1.536878 1.257404 -1.066057 16 1 0 2.705975 1.257468 0.366964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449307 0.000000 3 H 1.105346 2.156337 0.000000 4 H 2.156337 1.105346 2.365269 0.000000 5 C 1.335496 2.478885 2.114722 3.404368 0.000000 6 H 2.130072 3.474651 2.464573 4.286357 1.097730 7 H 2.143231 2.794141 3.115412 3.866612 1.098354 8 C 2.478885 1.335496 3.404368 2.114721 3.009246 9 H 3.474651 2.130072 4.286357 2.464573 4.105149 10 H 2.794141 2.143231 3.866613 3.115412 2.807005 11 C 3.636534 3.891948 4.428848 4.770007 3.101068 12 H 4.285678 4.691657 5.104494 5.657208 3.441816 13 H 3.209526 3.734015 3.781714 4.499439 2.785557 14 C 3.892018 3.636727 4.770130 4.429170 3.688919 15 H 3.734351 3.209707 4.499966 3.782091 3.914339 16 H 4.691692 4.286072 5.657314 5.105126 4.405688 6 7 8 9 10 6 H 0.000000 7 H 1.851975 0.000000 8 C 4.105149 2.807004 0.000000 9 H 5.199720 3.867815 1.097730 0.000000 10 H 3.867816 2.217463 1.098354 1.851975 0.000000 11 C 3.592611 2.667531 3.689035 4.450329 3.171349 12 H 3.737511 2.818115 4.406060 5.200451 3.676656 13 H 3.101033 2.757931 3.914176 4.762568 3.630138 14 C 4.450169 3.171103 3.101159 3.592788 2.667372 15 H 4.762825 3.630008 2.785222 3.100590 2.757273 16 H 5.199928 3.676069 3.442212 3.738202 2.818076 11 12 13 14 15 11 C 0.000000 12 H 1.098586 0.000000 13 H 1.098999 1.849414 0.000000 14 C 1.326461 2.131005 2.131089 0.000000 15 H 2.131089 3.120553 2.513260 1.099000 0.000000 16 H 2.131005 2.513674 3.120553 1.098586 1.849415 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): 4.2154187 2.2445248 1.6258721 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 133.5858105600 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) = 0.772117906511E-01 A.U. after 10 cycles Convg = 0.8350D-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=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.95D-02 Max=2.66D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.65D-03 Max=3.30D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.57D-04 Max=2.84D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.74D-05 Max=2.57D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.79D-06 Max=2.44D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.01D-07 Max=2.88D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.83D-08 Max=3.43D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.02D-09 Max=3.51D-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 -0.000771688 -0.000058001 0.000290528 2 6 -0.000771427 0.000057479 0.000290304 3 1 -0.000074249 0.000015373 0.000112290 4 1 -0.000074224 -0.000015345 0.000112140 5 6 -0.000227190 0.000060417 -0.000412579 6 1 -0.000020076 0.000003476 -0.000026810 7 1 -0.000014902 -0.000014954 -0.000124269 8 6 -0.000227117 -0.000060656 -0.000412373 9 1 -0.000020033 -0.000003490 -0.000026832 10 1 -0.000014888 0.000014857 -0.000124091 11 6 0.000946752 -0.000188289 0.000139931 12 1 0.000052571 0.000108205 -0.000268449 13 1 0.000108670 0.000108629 0.000289479 14 6 0.000946488 0.000188994 0.000139872 15 1 0.000108701 -0.000108750 0.000289376 16 1 0.000052610 -0.000107946 -0.000268517 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946752 RMS 0.000295020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 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: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 8.97766 # OF POINTS ALONG THE PATH = 36 # 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 -1.520442 -0.725233 -0.199076 2 6 0 -1.521008 0.724093 -0.199234 3 1 0 -2.261096 -1.183518 -0.879666 4 1 0 -2.262029 1.181650 -0.879915 5 6 0 -0.724872 -1.504870 0.537619 6 1 0 -0.782433 -2.600130 0.491729 7 1 0 0.036605 -1.108680 1.222920 8 6 0 -0.726036 1.504512 0.537277 9 1 0 -0.784451 2.599717 0.491144 10 1 0 0.035755 1.109068 1.222660 11 6 0 2.140126 -0.662508 -0.350164 12 1 0 2.744735 -1.256226 0.349089 13 1 0 1.529326 -1.255753 -1.045204 14 6 0 2.139810 0.663927 -0.349779 15 1 0 1.528727 1.257284 -1.044475 16 1 0 2.744137 1.257527 0.349818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449326 0.000000 3 H 1.105350 2.156316 0.000000 4 H 2.156315 1.105349 2.365168 0.000000 5 C 1.335471 2.478923 2.114698 3.404356 0.000000 6 H 2.130048 3.474677 2.464540 4.286312 1.097732 7 H 2.143245 2.794233 3.115430 3.866684 1.098386 8 C 2.478923 1.335471 3.404356 2.114698 3.009382 9 H 3.474677 2.130048 4.286312 2.464540 4.105282 10 H 2.794234 2.143245 3.866685 3.115430 2.807224 11 C 3.664221 3.917823 4.463472 4.802137 3.115436 12 H 4.332917 4.734858 5.154946 5.702751 3.483610 13 H 3.209122 3.733629 3.794723 4.510280 2.765646 14 C 3.917897 3.664405 4.802271 4.463772 3.701021 15 H 3.733966 3.209300 4.510813 3.795080 3.900157 16 H 4.734897 4.333297 5.702867 5.155550 4.438482 6 7 8 9 10 6 H 0.000000 7 H 1.851996 0.000000 8 C 4.105282 2.807224 0.000000 9 H 5.199848 3.868054 1.097732 0.000000 10 H 3.868054 2.217749 1.098386 1.851996 0.000000 11 C 3.606177 2.664294 3.701137 4.461285 3.168696 12 H 3.777213 2.849441 4.438845 5.229114 3.700854 13 H 3.084435 2.719234 3.899996 4.751692 3.600881 14 C 4.461133 3.168436 3.115529 3.606346 2.664163 15 H 4.751950 3.600735 2.765324 3.083998 2.718609 16 H 5.228609 3.700266 3.483998 3.777880 2.849425 11 12 13 14 15 11 C 0.000000 12 H 1.098639 0.000000 13 H 1.099134 1.849668 0.000000 14 C 1.326436 2.131042 2.131075 0.000000 15 H 2.131075 3.120646 2.513038 1.099135 0.000000 16 H 2.131042 2.513753 3.120645 1.098639 1.849668 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): 4.2314780 2.2183747 1.6097132 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 133.4512331580 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) = 0.770413268956E-01 A.U. after 10 cycles Convg = 0.8600D-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=3.26D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.94D-02 Max=2.63D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.63D-03 Max=3.28D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.56D-04 Max=2.83D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.72D-05 Max=2.57D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.79D-06 Max=2.43D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.99D-07 Max=2.91D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.85D-08 Max=3.41D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.06D-09 Max=3.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.47 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 -0.000736529 -0.000055928 0.000279052 2 6 -0.000736233 0.000055399 0.000278756 3 1 -0.000069615 0.000014448 0.000106730 4 1 -0.000069605 -0.000014403 0.000106533 5 6 -0.000227537 0.000058839 -0.000400744 6 1 -0.000019258 0.000003267 -0.000026768 7 1 -0.000016278 -0.000013327 -0.000116419 8 6 -0.000227527 -0.000059048 -0.000400433 9 1 -0.000019220 -0.000003278 -0.000026790 10 1 -0.000016248 0.000013218 -0.000116190 11 6 0.000913221 -0.000217117 0.000139170 12 1 0.000021823 0.000125229 -0.000299923 13 1 0.000134036 0.000125055 0.000319080 14 6 0.000913035 0.000217793 0.000139050 15 1 0.000134068 -0.000125160 0.000318930 16 1 0.000021868 -0.000124986 -0.000300035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913221 RMS 0.000289561 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 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: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 9.22707 # OF POINTS ALONG THE PATH = 37 # 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 -1.532821 -0.725246 -0.195057 2 6 0 -1.533381 0.724099 -0.195220 3 1 0 -2.281865 -1.183483 -0.866438 4 1 0 -2.282774 1.181605 -0.866709 5 6 0 -0.728224 -1.504922 0.531680 6 1 0 -0.786307 -2.600180 0.486384 7 1 0 0.041486 -1.108781 1.207795 8 6 0 -0.729389 1.504560 0.531343 9 1 0 -0.788316 2.599763 0.485797 10 1 0 0.040616 1.109166 1.207560 11 6 0 2.155007 -0.662491 -0.347995 12 1 0 2.783404 -1.256254 0.329992 13 1 0 1.520515 -1.255635 -1.021785 14 6 0 2.154690 0.663921 -0.347615 15 1 0 1.519915 1.257147 -1.021068 16 1 0 2.782804 1.257596 0.330712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449345 0.000000 3 H 1.105350 2.156300 0.000000 4 H 2.156300 1.105350 2.365089 0.000000 5 C 1.335446 2.478950 2.114676 3.404342 0.000000 6 H 2.130029 3.474699 2.464518 4.286278 1.097732 7 H 2.143253 2.794299 3.115442 3.866732 1.098414 8 C 2.478950 1.335446 3.404342 2.114676 3.009482 9 H 3.474699 2.130029 4.286278 2.464518 4.105381 10 H 2.794299 2.143253 3.866733 3.115442 2.807381 11 C 3.691531 3.943371 4.497337 4.833596 3.129942 12 H 4.380348 4.778313 5.205159 5.748166 3.526194 13 H 3.207437 3.732136 3.806236 4.519867 2.744490 14 C 3.943450 3.691709 4.833745 4.497615 3.713251 15 H 3.732477 3.207614 4.520411 3.806571 3.885123 16 H 4.778359 4.380716 5.748295 5.205734 4.472048 6 7 8 9 10 6 H 0.000000 7 H 1.852011 0.000000 8 C 4.105381 2.807381 0.000000 9 H 5.199944 3.868223 1.097732 0.000000 10 H 3.868223 2.217948 1.098414 1.852011 0.000000 11 C 3.619690 2.662072 3.713365 4.472209 3.166886 12 H 3.817517 2.882777 4.472399 5.258357 3.726691 13 H 3.066563 2.679575 3.884965 4.740000 3.571046 14 C 4.472066 3.166608 3.130041 3.619854 2.661977 15 H 4.740259 3.570883 2.744187 3.066136 2.678994 16 H 5.257873 3.726103 3.526577 3.818161 2.882792 11 12 13 14 15 11 C 0.000000 12 H 1.098683 0.000000 13 H 1.099270 1.849916 0.000000 14 C 1.326411 2.131081 2.131051 0.000000 15 H 2.131051 3.120730 2.512783 1.099270 0.000000 16 H 2.131081 2.513850 3.120730 1.098683 1.849917 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): 4.2476176 2.1928064 1.5938838 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 133.3200500289 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) = 0.768750596800E-01 A.U. after 10 cycles Convg = 0.9665D-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=3.26D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.93D-02 Max=2.61D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.62D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.55D-04 Max=2.82D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.72D-05 Max=2.56D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.78D-06 Max=2.42D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.95D-07 Max=2.95D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.88D-08 Max=3.39D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.09D-09 Max=3.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.53 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 -0.000701843 -0.000052257 0.000264078 2 6 -0.000701517 0.000051723 0.000263716 3 1 -0.000065472 0.000013148 0.000099139 4 1 -0.000065471 -0.000013093 0.000098903 5 6 -0.000235142 0.000055501 -0.000379020 6 1 -0.000019170 0.000002986 -0.000026019 7 1 -0.000017654 -0.000011391 -0.000106094 8 6 -0.000235194 -0.000055689 -0.000378600 9 1 -0.000019132 -0.000002997 -0.000026042 10 1 -0.000017618 0.000011276 -0.000105825 11 6 0.000887610 -0.000241660 0.000132342 12 1 -0.000010075 0.000139965 -0.000324100 13 1 0.000161582 0.000138789 0.000339908 14 6 0.000887520 0.000242314 0.000132163 15 1 0.000161608 -0.000138863 0.000339710 16 1 -0.000010030 -0.000139752 -0.000324259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887610 RMS 0.000284532 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 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: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.47649 # OF POINTS ALONG THE PATH = 38 # 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 -1.544969 -0.725259 -0.191163 2 6 0 -1.545522 0.724105 -0.191333 3 1 0 -2.301797 -1.183459 -0.853779 4 1 0 -2.302680 1.181573 -0.854077 5 6 0 -0.731886 -1.504956 0.525998 6 1 0 -0.790320 -2.600214 0.481153 7 1 0 0.045334 -1.108836 1.193517 8 6 0 -0.733053 1.504589 0.525669 9 1 0 -0.792318 2.599792 0.480563 10 1 0 0.044440 1.109218 1.193312 11 6 0 2.169973 -0.662473 -0.345960 12 1 0 2.822216 -1.256286 0.309124 13 1 0 1.511804 -1.255507 -0.996954 14 6 0 2.169656 0.663914 -0.345588 15 1 0 1.511206 1.257000 -0.996252 16 1 0 2.821616 1.257671 0.309830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449364 0.000000 3 H 1.105349 2.156291 0.000000 4 H 2.156290 1.105348 2.365033 0.000000 5 C 1.335422 2.478967 2.114655 3.404326 0.000000 6 H 2.130014 3.474717 2.464508 4.286255 1.097732 7 H 2.143253 2.794334 3.115448 3.866753 1.098436 8 C 2.478967 1.335422 3.404326 2.114655 3.009544 9 H 3.474718 2.130014 4.286255 2.464508 4.105443 10 H 2.794334 2.143253 3.866754 3.115447 2.807471 11 C 3.718695 3.968804 4.530566 4.864495 3.144976 12 H 4.427706 4.821777 5.254822 5.793163 3.569385 13 H 3.205358 3.730298 3.816967 4.528803 2.723187 14 C 3.968890 3.718866 4.864663 4.530819 3.725937 15 H 3.730647 3.205535 4.529363 3.817280 3.870026 16 H 4.821832 4.428063 5.793312 5.255366 4.506241 6 7 8 9 10 6 H 0.000000 7 H 1.852023 0.000000 8 C 4.105443 2.807472 0.000000 9 H 5.200006 3.868318 1.097732 0.000000 10 H 3.868318 2.218054 1.098436 1.852022 0.000000 11 C 3.633495 2.661451 3.726051 4.483378 3.166407 12 H 3.858257 2.918042 4.506579 5.288060 3.754122 13 H 3.048411 2.640116 3.869870 4.728146 3.541518 14 C 4.483246 3.166107 3.145083 3.633654 2.661400 15 H 4.728408 3.541335 2.722911 3.047999 2.639589 16 H 5.287599 3.753532 3.569766 3.858880 2.918096 11 12 13 14 15 11 C 0.000000 12 H 1.098713 0.000000 13 H 1.099395 1.850141 0.000000 14 C 1.326387 2.131115 2.131016 0.000000 15 H 2.131016 3.120794 2.512507 1.099396 0.000000 16 H 2.131115 2.513956 3.120794 1.098713 1.850142 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): 4.2635423 2.1674440 1.5782265 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 133.1889778251 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) = 0.767137569298E-01 A.U. after 10 cycles Convg = 0.9817D-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=3.26D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.91D-02 Max=2.59D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.62D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.54D-04 Max=2.81D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.71D-05 Max=2.56D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.78D-06 Max=2.40D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.96D-07 Max=2.98D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.91D-08 Max=3.37D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=3.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.58 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 -0.000667565 -0.000047134 0.000245574 2 6 -0.000667224 0.000046596 0.000245160 3 1 -0.000061753 0.000011547 0.000089731 4 1 -0.000061762 -0.000011483 0.000089462 5 6 -0.000249201 0.000050650 -0.000347176 6 1 -0.000019795 0.000002661 -0.000024453 7 1 -0.000019062 -0.000009291 -0.000093789 8 6 -0.000249296 -0.000050824 -0.000346672 9 1 -0.000019761 -0.000002672 -0.000024476 10 1 -0.000019017 0.000009173 -0.000093490 11 6 0.000869316 -0.000258445 0.000119122 12 1 -0.000039950 0.000150363 -0.000337070 13 1 0.000187826 0.000147824 0.000348343 14 6 0.000869318 0.000259087 0.000118894 15 1 0.000187838 -0.000147858 0.000348112 16 1 -0.000039913 -0.000150193 -0.000337274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869318 RMS 0.000278998 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 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: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 9.72590 # OF POINTS ALONG THE PATH = 39 # 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 -1.556930 -0.725272 -0.187429 2 6 0 -1.557475 0.724111 -0.187605 3 1 0 -2.320850 -1.183448 -0.841867 4 1 0 -2.321704 1.181553 -0.842195 5 6 0 -0.736018 -1.504969 0.520711 6 1 0 -0.794648 -2.600229 0.476180 7 1 0 0.047923 -1.108843 1.180349 8 6 0 -0.737189 1.504596 0.520390 9 1 0 -0.796637 2.599801 0.475588 10 1 0 0.047004 1.109220 1.180178 11 6 0 2.185226 -0.662455 -0.344164 12 1 0 2.860788 -1.256315 0.286819 13 1 0 1.503984 -1.255378 -0.971263 14 6 0 2.184911 0.663908 -0.343800 15 1 0 1.503390 1.256851 -0.970578 16 1 0 2.860190 1.257743 0.287509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449383 0.000000 3 H 1.105345 2.156288 0.000000 4 H 2.156288 1.105345 2.365000 0.000000 5 C 1.335397 2.478971 2.114636 3.404307 0.000000 6 H 2.130003 3.474730 2.464510 4.286244 1.097732 7 H 2.143244 2.794337 3.115447 3.866746 1.098454 8 C 2.478971 1.335397 3.404307 2.114636 3.009565 9 H 3.474731 2.130003 4.286244 2.464510 4.105465 10 H 2.794337 2.143244 3.866746 3.115446 2.807491 11 C 3.745964 3.994357 4.563318 4.894979 3.160935 12 H 4.474723 4.864999 5.303641 5.837473 3.612969 13 H 3.203842 3.728945 3.827698 4.537751 2.702941 14 C 3.994453 3.746128 4.895169 4.563544 3.739416 15 H 3.729302 3.204022 4.538330 3.827989 3.855715 16 H 4.865066 4.475071 5.837644 5.304155 4.540889 6 7 8 9 10 6 H 0.000000 7 H 1.852029 0.000000 8 C 4.105465 2.807492 0.000000 9 H 5.200031 3.868334 1.097732 0.000000 10 H 3.868333 2.218063 1.098454 1.852029 0.000000 11 C 3.647956 2.662981 3.739529 4.495088 3.167720 12 H 3.899253 2.955055 4.541214 5.318085 3.783018 13 H 3.031076 2.602119 3.855560 4.716847 3.513235 14 C 4.494967 3.167396 3.161052 3.648111 2.662980 15 H 4.717113 3.513030 2.702695 3.030683 2.601656 16 H 5.317649 3.782425 3.613351 3.899856 2.955154 11 12 13 14 15 11 C 0.000000 12 H 1.098723 0.000000 13 H 1.099501 1.850321 0.000000 14 C 1.326363 2.131137 2.130970 0.000000 15 H 2.130969 3.120830 2.512229 1.099502 0.000000 16 H 2.131138 2.514059 3.120830 1.098723 1.850322 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): 4.2789373 2.1419217 1.5625848 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 133.0545559765 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) = 0.765583291443E-01 A.U. after 10 cycles Convg = 0.9656D-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=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.90D-02 Max=2.57D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.53D-04 Max=2.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.70D-05 Max=2.55D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.39D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.98D-07 Max=3.01D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.93D-08 Max=3.35D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.14D-09 Max=3.43D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.64 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 -0.000633755 -0.000040873 0.000224035 2 6 -0.000633406 0.000040341 0.000223588 3 1 -0.000058403 0.000009753 0.000079006 4 1 -0.000058418 -0.000009686 0.000078720 5 6 -0.000267534 0.000044702 -0.000306744 6 1 -0.000021001 0.000002319 -0.000022084 7 1 -0.000020444 -0.000007210 -0.000080354 8 6 -0.000267648 -0.000044873 -0.000306191 9 1 -0.000020969 -0.000002333 -0.000022106 10 1 -0.000020396 0.000007095 -0.000080047 11 6 0.000856366 -0.000264904 0.000100201 12 1 -0.000064242 0.000154809 -0.000336561 13 1 0.000208818 0.000150773 0.000342819 14 6 0.000856437 0.000265541 0.000099939 15 1 0.000208815 -0.000150769 0.000342574 16 1 -0.000064220 -0.000154685 -0.000336795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856437 RMS 0.000272124 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 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: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 9.97529 # OF POINTS ALONG THE PATH = 40 # 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 -1.568743 -0.725285 -0.183887 2 6 0 -1.569280 0.724117 -0.184070 3 1 0 -2.339003 -1.183448 -0.830850 4 1 0 -2.339826 1.181546 -0.831211 5 6 0 -0.740750 -1.504959 0.515938 6 1 0 -0.799451 -2.600223 0.471613 7 1 0 0.049098 -1.108799 1.168491 8 6 0 -0.741924 1.504581 0.515627 9 1 0 -0.801430 2.599790 0.471018 10 1 0 0.048152 1.109171 1.168359 11 6 0 2.200932 -0.662436 -0.342696 12 1 0 2.898763 -1.256337 0.263511 13 1 0 1.497731 -1.255257 -0.945317 14 6 0 2.200619 0.663901 -0.342341 15 1 0 1.497141 1.256711 -0.944651 16 1 0 2.898169 1.257808 0.264183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449402 0.000000 3 H 1.105339 2.156294 0.000000 4 H 2.156294 1.105339 2.364994 0.000000 5 C 1.335372 2.478962 2.114620 3.404286 0.000000 6 H 2.129996 3.474737 2.464525 4.286243 1.097731 7 H 2.143226 2.794307 3.115439 3.866710 1.098466 8 C 2.478962 1.335372 3.404286 2.114620 3.009541 9 H 3.474737 2.129996 4.286244 2.464525 4.105444 10 H 2.794306 2.143225 3.866710 3.115439 2.807436 11 C 3.773542 4.020223 4.595733 4.925180 3.178143 12 H 4.521149 4.907742 5.351367 5.880859 3.656718 13 H 3.203734 3.728803 3.839112 4.547293 2.684849 14 C 4.020328 3.773701 4.925394 4.595932 3.753965 15 H 3.729171 3.203916 4.547892 3.839379 3.842954 16 H 4.907823 4.521488 5.881054 5.351850 4.575805 6 7 8 9 10 6 H 0.000000 7 H 1.852031 0.000000 8 C 4.105444 2.807437 0.000000 9 H 5.200014 3.868269 1.097731 0.000000 10 H 3.868267 2.217971 1.098466 1.852031 0.000000 11 C 3.663388 2.667081 3.754076 4.507597 3.171174 12 H 3.940320 2.993551 4.576115 5.348289 3.813182 13 H 3.015570 2.566744 3.842801 4.706754 3.487037 14 C 4.507488 3.170825 3.178272 3.663539 2.667132 15 H 4.707024 3.486809 2.684635 3.015196 2.566349 16 H 5.347880 3.812586 3.657102 3.940904 2.993697 11 12 13 14 15 11 C 0.000000 12 H 1.098714 0.000000 13 H 1.099582 1.850448 0.000000 14 C 1.326338 2.131144 2.130916 0.000000 15 H 2.130915 3.120835 2.511969 1.099583 0.000000 16 H 2.131145 2.514145 3.120835 1.098714 1.850449 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): 4.2935071 2.1159674 1.5468425 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 132.9138573086 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) = 0.764095292401E-01 A.U. after 10 cycles Convg = 0.8777D-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=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.89D-02 Max=2.55D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.68D-03 Max=3.18D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.52D-04 Max=2.78D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.69D-05 Max=2.55D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.40D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.00D-07 Max=3.03D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.95D-08 Max=3.33D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.42D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.70 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 -0.000600507 -0.000033969 0.000200539 2 6 -0.000600158 0.000033454 0.000200081 3 1 -0.000055367 0.000007906 0.000067715 4 1 -0.000055384 -0.000007843 0.000067431 5 6 -0.000286849 0.000038192 -0.000261121 6 1 -0.000022520 0.000001985 -0.000019107 7 1 -0.000021679 -0.000005322 -0.000066841 8 6 -0.000286956 -0.000038373 -0.000260562 9 1 -0.000022488 -0.000002001 -0.000019128 10 1 -0.000021631 0.000005214 -0.000066543 11 6 0.000845480 -0.000260668 0.000077493 12 1 -0.000080413 0.000152898 -0.000323297 13 1 0.000221663 0.000147613 0.000324945 14 6 0.000845571 0.000261306 0.000077227 15 1 0.000221647 -0.000147581 0.000324709 16 1 -0.000080409 -0.000152813 -0.000323541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845571 RMS 0.000263539 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 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: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 10.22466 # OF POINTS ALONG THE PATH = 41 # 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 -1.580424 -0.725298 -0.180564 2 6 0 -1.580953 0.724123 -0.180755 3 1 0 -2.356249 -1.183461 -0.820833 4 1 0 -2.357041 1.181552 -0.821229 5 6 0 -0.746147 -1.504926 0.511762 6 1 0 -0.804830 -2.600196 0.467570 7 1 0 0.048805 -1.108707 1.158061 8 6 0 -0.747325 1.504542 0.511461 9 1 0 -0.806800 2.599757 0.466973 10 1 0 0.047833 1.109072 1.157966 11 6 0 2.217173 -0.662417 -0.341615 12 1 0 2.935870 -1.256346 0.239628 13 1 0 1.493453 -1.255152 -0.919628 14 6 0 2.216862 0.663895 -0.341270 15 1 0 1.492865 1.256589 -0.918980 16 1 0 2.935279 1.257860 0.240281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449421 0.000000 3 H 1.105333 2.156307 0.000000 4 H 2.156307 1.105333 2.365013 0.000000 5 C 1.335348 2.478940 2.114610 3.404263 0.000000 6 H 2.129992 3.474736 2.464552 4.286254 1.097730 7 H 2.143201 2.794245 3.115429 3.866649 1.098473 8 C 2.478939 1.335348 3.404263 2.114610 3.009469 9 H 3.474736 2.129992 4.286254 2.464553 4.105376 10 H 2.794244 2.143200 3.866648 3.115428 2.807307 11 C 3.801531 4.046496 4.627886 4.955168 3.196771 12 H 4.566781 4.949815 5.397815 5.923147 3.700419 13 H 3.205570 3.730339 3.851636 4.557796 2.669658 14 C 4.046612 3.801683 4.955406 4.628058 3.769731 15 H 3.730716 3.205753 4.558416 3.851878 3.832254 16 H 4.949909 4.567110 5.923367 5.398266 4.610812 6 7 8 9 10 6 H 0.000000 7 H 1.852029 0.000000 8 C 4.105375 2.807309 0.000000 9 H 5.199953 3.868122 1.097730 0.000000 10 H 3.868120 2.217779 1.098472 1.852028 0.000000 11 C 3.679983 2.673953 3.769841 4.521063 3.176941 12 H 3.981297 3.033226 4.611108 5.378549 3.844386 13 H 3.002593 2.534806 3.832103 4.698313 3.463491 14 C 4.520966 3.176567 3.196911 3.680129 2.674057 15 H 4.698587 3.463240 2.669475 3.002237 2.534480 16 H 5.378166 3.843786 3.700805 3.981863 3.033418 11 12 13 14 15 11 C 0.000000 12 H 1.098690 0.000000 13 H 1.099639 1.850525 0.000000 14 C 1.326312 2.131136 2.130859 0.000000 15 H 2.130859 3.120814 2.511741 1.099639 0.000000 16 H 2.131136 2.514206 3.120814 1.098690 1.850526 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): 4.3070288 2.0894724 1.5309551 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 132.7651987863 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) = 0.762677258896E-01 A.U. after 10 cycles Convg = 0.7744D-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=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.87D-02 Max=2.52D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.71D-03 Max=3.16D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.51D-04 Max=2.76D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.69D-05 Max=2.54D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.43D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.02D-07 Max=3.06D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.97D-08 Max=3.32D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.76 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 -0.000567828 -0.000027052 0.000176539 2 6 -0.000567488 0.000026569 0.000176096 3 1 -0.000052549 0.000006154 0.000056702 4 1 -0.000052561 -0.000006098 0.000056435 5 6 -0.000303735 0.000031718 -0.000214742 6 1 -0.000024018 0.000001672 -0.000015864 7 1 -0.000022659 -0.000003743 -0.000054203 8 6 -0.000303812 -0.000031917 -0.000214220 9 1 -0.000023984 -0.000001691 -0.000015886 10 1 -0.000022618 0.000003646 -0.000053928 11 6 0.000832943 -0.000248304 0.000053782 12 1 -0.000088482 0.000145982 -0.000301320 13 1 0.000226151 0.000140010 0.000299410 14 6 0.000833000 0.000248942 0.000053542 15 1 0.000226132 -0.000139967 0.000299205 16 1 -0.000088491 -0.000145919 -0.000301550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833000 RMS 0.000253514 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 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: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 10.47403 # OF POINTS ALONG THE PATH = 42 # 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 -1.591964 -0.725310 -0.177483 2 6 0 -1.592485 0.724128 -0.177682 3 1 0 -2.372597 -1.183487 -0.811860 4 1 0 -2.373359 1.181570 -0.812291 5 6 0 -0.752203 -1.504871 0.508214 6 1 0 -0.810811 -2.600147 0.464115 7 1 0 0.047099 -1.108570 1.149078 8 6 0 -0.753383 1.504480 0.507923 9 1 0 -0.812769 2.599701 0.463514 10 1 0 0.046102 1.108928 1.149021 11 6 0 2.233939 -0.662398 -0.340934 12 1 0 2.971977 -1.256344 0.215466 13 1 0 1.491225 -1.255065 -0.894483 14 6 0 2.233628 0.663889 -0.340598 15 1 0 1.490638 1.256486 -0.893852 16 1 0 2.971387 1.257899 0.216103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449439 0.000000 3 H 1.105327 2.156328 0.000000 4 H 2.156328 1.105326 2.365057 0.000000 5 C 1.335326 2.478904 2.114606 3.404240 0.000000 6 H 2.129991 3.474726 2.464592 4.286275 1.097729 7 H 2.143171 2.794156 3.115416 3.866566 1.098474 8 C 2.478904 1.335325 3.404239 2.114606 3.009351 9 H 3.474726 2.129991 4.286275 2.464592 4.105262 10 H 2.794155 2.143170 3.866565 3.115415 2.807110 11 C 3.829910 4.073159 4.659772 4.984936 3.216808 12 H 4.611503 4.991107 5.442901 5.964254 3.743926 13 H 3.209483 3.733667 3.865368 4.569349 2.657618 14 C 4.073283 3.830053 4.985197 4.659916 3.786712 15 H 3.734051 3.209665 4.569986 3.865584 3.823770 16 H 4.991213 4.611822 5.964498 5.443320 4.645788 6 7 8 9 10 6 H 0.000000 7 H 1.852022 0.000000 8 C 4.105262 2.807112 0.000000 9 H 5.199848 3.867899 1.097729 0.000000 10 H 3.867898 2.217498 1.098473 1.852021 0.000000 11 C 3.697766 2.683556 3.786820 4.535511 3.184995 12 H 4.022078 3.073821 4.646072 5.408781 3.876439 13 H 2.992391 2.506612 3.823623 4.691670 3.442783 14 C 4.535427 3.184596 3.216957 3.697905 2.683709 15 H 4.691946 3.442507 2.657461 2.992049 2.506349 16 H 5.408424 3.875832 3.744312 4.022622 3.074057 11 12 13 14 15 11 C 0.000000 12 H 1.098660 0.000000 13 H 1.099679 1.850572 0.000000 14 C 1.326287 2.131117 2.130806 0.000000 15 H 2.130805 3.120779 2.511551 1.099680 0.000000 16 H 2.131117 2.514243 3.120780 1.098660 1.850573 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): 4.3193927 2.0625026 1.5149524 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 132.6084435745 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) = 0.761328858711E-01 A.U. after 10 cycles Convg = 0.7126D-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=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.86D-02 Max=2.50D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.74D-03 Max=3.15D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.50D-04 Max=2.75D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.68D-05 Max=2.53D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.44D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.03D-07 Max=3.07D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.98D-08 Max=3.31D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.39D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.81 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 -0.000535609 -0.000020738 0.000153418 2 6 -0.000535274 0.000020293 0.000152993 3 1 -0.000049800 0.000004616 0.000046641 4 1 -0.000049803 -0.000004569 0.000046398 5 6 -0.000315868 0.000025781 -0.000171538 6 1 -0.000025203 0.000001393 -0.000012726 7 1 -0.000023360 -0.000002501 -0.000043030 8 6 -0.000315912 -0.000025998 -0.000171077 9 1 -0.000025168 -0.000001414 -0.000012750 10 1 -0.000023328 0.000002414 -0.000042785 11 6 0.000815971 -0.000232542 0.000031795 12 1 -0.000091299 0.000136791 -0.000276469 13 1 0.000225013 0.000130755 0.000272181 14 6 0.000815954 0.000233169 0.000031600 15 1 0.000225000 -0.000130717 0.000272015 16 1 -0.000091314 -0.000136733 -0.000276667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815971 RMS 0.000242776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 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: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 10.72340 # OF POINTS ALONG THE PATH = 43 # 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 -1.603340 -0.725322 -0.174653 2 6 0 -1.603852 0.724134 -0.174860 3 1 0 -2.388071 -1.183523 -0.803924 4 1 0 -2.388803 1.181601 -0.804390 5 6 0 -0.758854 -1.504795 0.505277 6 1 0 -0.817348 -2.600078 0.461247 7 1 0 0.044102 -1.108397 1.141490 8 6 0 -0.760035 1.504397 0.504994 9 1 0 -0.819295 2.599626 0.460642 10 1 0 0.043081 1.108748 1.141469 11 6 0 2.251144 -0.662379 -0.340631 12 1 0 3.007093 -1.256332 0.191117 13 1 0 1.490844 -1.254993 -0.869894 14 6 0 2.250832 0.663883 -0.340302 15 1 0 1.490255 1.256400 -0.869275 16 1 0 3.006502 1.257927 0.191740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449455 0.000000 3 H 1.105321 2.156357 0.000000 4 H 2.156357 1.105320 2.365124 0.000000 5 C 1.335305 2.478857 2.114609 3.404216 0.000000 6 H 2.129991 3.474709 2.464641 4.286304 1.097728 7 H 2.143139 2.794047 3.115405 3.866467 1.098470 8 C 2.478857 1.335305 3.404216 2.114609 3.009192 9 H 3.474709 2.129992 4.286304 2.464641 4.105109 10 H 2.794046 2.143138 3.866467 3.115404 2.806857 11 C 3.858569 4.100109 4.691327 5.014424 3.238103 12 H 4.655303 5.031599 5.486638 6.004185 3.787187 13 H 3.215258 3.738604 3.880134 4.581806 2.648516 14 C 4.100240 3.858703 5.014706 4.691442 3.804784 15 H 3.738990 3.215434 4.582457 3.880322 3.817340 16 H 5.031715 4.655609 6.004452 5.487023 4.680688 6 7 8 9 10 6 H 0.000000 7 H 1.852010 0.000000 8 C 4.105109 2.806859 0.000000 9 H 5.199705 3.867615 1.097728 0.000000 10 H 3.867613 2.217145 1.098469 1.852009 0.000000 11 C 3.716629 2.695672 3.804892 4.550859 3.195161 12 H 4.062631 3.115190 4.680961 5.438961 3.909237 13 H 2.984785 2.481979 3.817199 4.686700 3.424744 14 C 4.550786 3.194737 3.238258 3.716759 2.695870 15 H 4.686976 3.424442 2.648382 2.984453 2.481775 16 H 5.438627 3.908622 3.787568 4.063150 3.115461 11 12 13 14 15 11 C 0.000000 12 H 1.098633 0.000000 13 H 1.099712 1.850610 0.000000 14 C 1.326262 2.131094 2.130759 0.000000 15 H 2.130758 3.120745 2.511393 1.099712 0.000000 16 H 2.131094 2.514259 3.120746 1.098633 1.850611 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): 4.3305995 2.0352423 1.4989132 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 132.4446987722 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) = 0.760047277123E-01 A.U. after 10 cycles Convg = 0.7586D-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=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.85D-02 Max=2.48D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=2.73D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.67D-05 Max=2.53D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.47D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.04D-07 Max=3.08D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.00D-08 Max=3.30D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.38D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.87 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 -0.000503694 -0.000015392 0.000131988 2 6 -0.000503365 0.000014988 0.000131588 3 1 -0.000046996 0.000003343 0.000037846 4 1 -0.000046990 -0.000003306 0.000037629 5 6 -0.000322571 0.000020640 -0.000133666 6 1 -0.000025938 0.000001149 -0.000009944 7 1 -0.000023807 -0.000001556 -0.000033473 8 6 -0.000322580 -0.000020870 -0.000133276 9 1 -0.000025900 -0.000001172 -0.000009970 10 1 -0.000023784 0.000001480 -0.000033257 11 6 0.000793574 -0.000218135 0.000013238 12 1 -0.000092991 0.000128193 -0.000253819 13 1 0.000222295 0.000122525 0.000248055 14 6 0.000793459 0.000218742 0.000013104 15 1 0.000222291 -0.000122503 0.000247931 16 1 -0.000093002 -0.000128128 -0.000253976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793574 RMS 0.000232070 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 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: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 10.97278 # OF POINTS ALONG THE PATH = 44 # 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 -1.614519 -0.725333 -0.172080 2 6 0 -1.615023 0.724138 -0.172295 3 1 0 -2.402694 -1.183569 -0.796996 4 1 0 -2.403398 1.181641 -0.797497 5 6 0 -0.766012 -1.504703 0.502910 6 1 0 -0.824362 -2.599995 0.458924 7 1 0 0.039956 -1.108198 1.135220 8 6 0 -0.767194 1.504299 0.502634 9 1 0 -0.826296 2.599536 0.458313 10 1 0 0.038913 1.108541 1.135233 11 6 0 2.268676 -0.662361 -0.340660 12 1 0 3.041321 -1.256314 0.166484 13 1 0 1.491966 -1.254932 -0.845655 14 6 0 2.268362 0.663878 -0.340336 15 1 0 1.491371 1.256325 -0.845045 16 1 0 3.040725 1.257949 0.167097 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449471 0.000000 3 H 1.105315 2.156391 0.000000 4 H 2.156392 1.105315 2.365210 0.000000 5 C 1.335288 2.478801 2.114619 3.404194 0.000000 6 H 2.129994 3.474686 2.464698 4.286341 1.097726 7 H 2.143107 2.793923 3.115394 3.866359 1.098461 8 C 2.478801 1.335288 3.404193 2.114618 3.009002 9 H 3.474687 2.129994 4.286341 2.464698 4.104925 10 H 2.793922 2.143106 3.866359 3.115393 2.806561 11 C 3.887363 4.127209 4.722458 5.043542 3.260443 12 H 4.698235 5.071341 5.529094 6.042999 3.830230 13 H 3.222489 3.744798 3.895618 4.594896 2.641871 14 C 4.127346 3.887487 5.043844 4.722543 3.823773 15 H 3.745185 3.222655 4.595557 3.895775 3.812616 16 H 5.071464 4.698524 6.043286 5.529442 4.715535 6 7 8 9 10 6 H 0.000000 7 H 1.851993 0.000000 8 C 4.104925 2.806563 0.000000 9 H 5.199532 3.867285 1.097726 0.000000 10 H 3.867283 2.216740 1.098460 1.851992 0.000000 11 C 3.736395 2.710016 3.823882 4.566967 3.207211 12 H 4.102987 3.157305 4.715799 5.469114 3.942774 13 H 2.979345 2.460433 3.812485 4.683119 3.409001 14 C 4.566905 3.206761 3.260600 3.736513 2.710254 15 H 4.683392 3.408669 2.641751 2.979017 2.460280 16 H 5.468802 3.942148 3.830603 4.103476 3.157607 11 12 13 14 15 11 C 0.000000 12 H 1.098615 0.000000 13 H 1.099745 1.850656 0.000000 14 C 1.326239 2.131072 2.130720 0.000000 15 H 2.130719 3.120719 2.511257 1.099745 0.000000 16 H 2.131072 2.514263 3.120720 1.098615 1.850657 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): 4.3407152 2.0079142 1.4829309 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 132.2756723891 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) = 0.758828921734E-01 A.U. after 10 cycles Convg = 0.6650D-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=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.83D-02 Max=2.46D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.78D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=2.72D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.67D-05 Max=2.52D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.49D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.04D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.29D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.37D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.92 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 -0.000472024 -0.000011059 0.000112424 2 6 -0.000471701 0.000010697 0.000112041 3 1 -0.000044074 0.000002328 0.000030276 4 1 -0.000044056 -0.000002299 0.000030080 5 6 -0.000324444 0.000016299 -0.000101390 6 1 -0.000026222 0.000000938 -0.000007597 7 1 -0.000024056 -0.000000837 -0.000025364 8 6 -0.000324427 -0.000016535 -0.000101067 9 1 -0.000026182 -0.000000961 -0.000007626 10 1 -0.000024046 0.000000771 -0.000025173 11 6 0.000766299 -0.000208139 -0.000001468 12 1 -0.000096934 0.000122088 -0.000236055 13 1 0.000221358 0.000116956 0.000229357 14 6 0.000766080 0.000208717 -0.000001536 15 1 0.000221368 -0.000116955 0.000229270 16 1 -0.000096937 -0.000122008 -0.000236172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766299 RMS 0.000221901 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 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: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 11.22217 # OF POINTS ALONG THE PATH = 45 # 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 -1.625470 -0.725343 -0.169768 2 6 0 -1.625966 0.724142 -0.169992 3 1 0 -2.416478 -1.183621 -0.791055 4 1 0 -2.417152 1.181688 -0.791590 5 6 0 -0.773597 -1.504602 0.501069 6 1 0 -0.831768 -2.599902 0.457095 7 1 0 0.034779 -1.107985 1.130204 8 6 0 -0.774779 1.504190 0.500800 9 1 0 -0.833689 2.599436 0.456477 10 1 0 0.033715 1.108320 1.130252 11 6 0 2.286423 -0.662343 -0.340974 12 1 0 3.074790 -1.256293 0.141352 13 1 0 1.494232 -1.254877 -0.821450 14 6 0 2.286104 0.663873 -0.340654 15 1 0 1.493628 1.256256 -0.820846 16 1 0 3.074186 1.257969 0.141958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449485 0.000000 3 H 1.105310 2.156430 0.000000 4 H 2.156430 1.105309 2.365309 0.000000 5 C 1.335273 2.478740 2.114632 3.404173 0.000000 6 H 2.129998 3.474659 2.464759 4.286383 1.097725 7 H 2.143075 2.793792 3.115384 3.866247 1.098448 8 C 2.478740 1.335273 3.404173 2.114632 3.008792 9 H 3.474660 2.129998 4.286383 2.464759 4.104720 10 H 2.793791 2.143074 3.866246 3.115383 2.806240 11 C 3.916145 4.154319 4.753060 5.072192 3.283620 12 H 4.740375 5.110398 5.570340 6.080754 3.873131 13 H 3.230734 3.751873 3.911477 4.608326 2.637133 14 C 4.154460 3.916255 5.072512 4.753114 3.843508 15 H 3.752254 3.230885 4.608993 3.911600 3.809213 16 H 5.110526 4.740645 6.081058 5.570648 4.750389 6 7 8 9 10 6 H 0.000000 7 H 1.851971 0.000000 8 C 4.104720 2.806242 0.000000 9 H 5.199339 3.866926 1.097725 0.000000 10 H 3.866925 2.216305 1.098447 1.851970 0.000000 11 C 3.756882 2.726328 3.843620 4.583693 3.220939 12 H 4.143208 3.200233 4.750648 5.499288 3.977116 13 H 2.975575 2.441420 3.809096 4.680603 3.395136 14 C 4.583640 3.220461 3.283777 3.756985 2.726601 15 H 4.680871 3.394771 2.637023 2.975246 2.441313 16 H 5.498996 3.976476 3.873490 4.143663 3.200560 11 12 13 14 15 11 C 0.000000 12 H 1.098607 0.000000 13 H 1.099782 1.850717 0.000000 14 C 1.326217 2.131055 2.130687 0.000000 15 H 2.130686 3.120705 2.511133 1.099782 0.000000 16 H 2.131055 2.514263 3.120706 1.098607 1.850718 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): 4.3498166 1.9807225 1.4670918 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 132.1031054430 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) = 0.757670303287E-01 A.U. after 10 cycles Convg = 0.6310D-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=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.82D-02 Max=2.45D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.79D-03 Max=3.15D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.48D-04 Max=2.71D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.66D-05 Max=2.52D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.51D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.04D-07 Max=3.10D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.28D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.14D-09 Max=3.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.97 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 -0.000440626 -0.000007613 0.000094434 2 6 -0.000440303 0.000007290 0.000094058 3 1 -0.000041033 0.000001524 0.000023716 4 1 -0.000041007 -0.000001502 0.000023537 5 6 -0.000322655 0.000012634 -0.000073810 6 1 -0.000026153 0.000000757 -0.000005626 7 1 -0.000024175 -0.000000284 -0.000018420 8 6 -0.000322626 -0.000012868 -0.000073539 9 1 -0.000026112 -0.000000780 -0.000005658 10 1 -0.000024173 0.000000226 -0.000018251 11 6 0.000735447 -0.000203656 -0.000012797 12 1 -0.000104954 0.000119189 -0.000223618 13 1 0.000224080 0.000114588 0.000216264 14 6 0.000735125 0.000204197 -0.000012801 15 1 0.000224107 -0.000114610 0.000216209 16 1 -0.000104941 -0.000119093 -0.000223699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735447 RMS 0.000212549 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 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: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 11.47157 # OF POINTS ALONG THE PATH = 46 # 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 -1.636157 -0.725353 -0.167727 2 6 0 -1.636643 0.724146 -0.167960 3 1 0 -2.429411 -1.183678 -0.786100 4 1 0 -2.430055 1.181740 -0.786671 5 6 0 -0.781544 -1.504494 0.499727 6 1 0 -0.839498 -2.599803 0.455718 7 1 0 0.028654 -1.107765 1.126415 8 6 0 -0.782726 1.504075 0.499464 9 1 0 -0.841405 2.599331 0.455091 10 1 0 0.027569 1.108092 1.126496 11 6 0 2.304287 -0.662327 -0.341536 12 1 0 3.107606 -1.256273 0.115465 13 1 0 1.497344 -1.254824 -0.796949 14 6 0 2.303962 0.663869 -0.341217 15 1 0 1.496726 1.256187 -0.796346 16 1 0 3.106990 1.257990 0.116068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449499 0.000000 3 H 1.105305 2.156471 0.000000 4 H 2.156471 1.105305 2.365418 0.000000 5 C 1.335260 2.478677 2.114649 3.404154 0.000000 6 H 2.130003 3.474630 2.464822 4.286429 1.097724 7 H 2.143044 2.793657 3.115374 3.866133 1.098431 8 C 2.478677 1.335260 3.404154 2.114649 3.008569 9 H 3.474630 2.130004 4.286429 2.464822 4.104504 10 H 2.793656 2.143043 3.866132 3.115373 2.805906 11 C 3.944779 4.181312 4.783026 5.100268 3.307465 12 H 4.781774 5.148815 5.610405 6.117471 3.915962 13 H 3.239612 3.759498 3.927414 4.621840 2.633825 14 C 4.181456 3.944873 5.100605 4.783047 3.863850 15 H 3.759870 3.239744 4.622510 3.927499 3.806794 16 H 5.148944 4.782020 6.117792 5.610670 4.785312 6 7 8 9 10 6 H 0.000000 7 H 1.851944 0.000000 8 C 4.104504 2.805907 0.000000 9 H 5.199135 3.866554 1.097724 0.000000 10 H 3.866553 2.215857 1.098430 1.851943 0.000000 11 C 3.777938 2.744413 3.863965 4.600914 3.236194 12 H 4.183357 3.244075 4.785568 5.529532 4.012361 13 H 2.973041 2.424460 3.806695 4.678874 3.382787 14 C 4.600870 3.235686 3.307617 3.778023 2.744719 15 H 4.679131 3.382384 2.633719 2.972707 2.424393 16 H 5.529258 4.011702 3.916304 4.183773 3.244421 11 12 13 14 15 11 C 0.000000 12 H 1.098609 0.000000 13 H 1.099824 1.850796 0.000000 14 C 1.326196 2.131044 2.130659 0.000000 15 H 2.130658 3.120704 2.511011 1.099824 0.000000 16 H 2.131044 2.514264 3.120704 1.098609 1.850797 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): 4.3579563 1.9538314 1.4514671 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 131.9284793495 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) = 0.756568197374E-01 A.U. after 10 cycles Convg = 0.5592D-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=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.81D-02 Max=2.43D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.81D-03 Max=3.16D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.47D-04 Max=2.69D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.65D-05 Max=2.51D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.52D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.04D-07 Max=3.10D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.34D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.13D-09 Max=3.35D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.03 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 -0.000409577 -0.000004864 0.000077649 2 6 -0.000409254 0.000004578 0.000077275 3 1 -0.000037869 0.000000891 0.000017925 4 1 -0.000037830 -0.000000875 0.000017760 5 6 -0.000318375 0.000009531 -0.000049733 6 1 -0.000025839 0.000000602 -0.000003935 7 1 -0.000024252 0.000000139 -0.000012381 8 6 -0.000318343 -0.000009758 -0.000049500 9 1 -0.000025797 -0.000000625 -0.000003969 10 1 -0.000024265 -0.000000187 -0.000012229 11 6 0.000702343 -0.000204484 -0.000021547 12 1 -0.000117559 0.000119413 -0.000215657 13 1 0.000231086 0.000115261 0.000207786 14 6 0.000701928 0.000204984 -0.000021491 15 1 0.000231131 -0.000115305 0.000207756 16 1 -0.000117528 -0.000119300 -0.000215708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702343 RMS 0.000204180 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 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: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 11.72098 # OF POINTS ALONG THE PATH = 47 # 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 -1.646540 -0.725362 -0.165974 2 6 0 -1.647018 0.724149 -0.166216 3 1 0 -2.441460 -1.183737 -0.782159 4 1 0 -2.442074 1.181795 -0.782767 5 6 0 -0.789806 -1.504384 0.498873 6 1 0 -0.847502 -2.599702 0.454772 7 1 0 0.021625 -1.107546 1.123857 8 6 0 -0.790987 1.503958 0.498615 9 1 0 -0.849395 2.599223 0.454136 10 1 0 0.020518 1.107864 1.123973 11 6 0 2.322187 -0.662311 -0.342318 12 1 0 3.139821 -1.256257 0.088575 13 1 0 1.501086 -1.254769 -0.771857 14 6 0 2.321854 0.663866 -0.341999 15 1 0 1.500453 1.256116 -0.771252 16 1 0 3.139189 1.258015 0.089179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449511 0.000000 3 H 1.105300 2.156514 0.000000 4 H 2.156514 1.105300 2.365532 0.000000 5 C 1.335250 2.478612 2.114668 3.404137 0.000000 6 H 2.130010 3.474599 2.464885 4.286477 1.097723 7 H 2.143013 2.793523 3.115364 3.866021 1.098411 8 C 2.478612 1.335250 3.404137 2.114667 3.008343 9 H 3.474600 2.130010 4.286477 2.464886 4.104284 10 H 2.793522 2.143013 3.866020 3.115363 2.805569 11 C 3.973144 4.208073 4.812243 5.127661 3.331845 12 H 4.822437 5.186594 5.649260 6.153120 3.958773 13 H 3.248833 3.767423 3.943199 4.635243 2.631587 14 C 4.208217 3.973220 5.128015 4.812228 3.884688 15 H 3.767782 3.248943 4.635912 3.943244 3.805110 16 H 5.186723 4.822657 6.153457 5.649478 4.820343 6 7 8 9 10 6 H 0.000000 7 H 1.851914 0.000000 8 C 4.104284 2.805570 0.000000 9 H 5.198926 3.866180 1.097723 0.000000 10 H 3.866179 2.215411 1.098410 1.851913 0.000000 11 C 3.799443 2.764144 3.884810 4.618537 3.252878 12 H 4.223469 3.288931 4.820599 5.559875 4.048601 13 H 2.971418 2.409193 3.805033 4.677721 3.371690 14 C 4.618499 3.252336 3.331992 3.799508 2.764481 15 H 4.677965 3.371242 2.631480 2.971076 2.409162 16 H 5.559618 4.047919 3.959093 4.223841 3.289294 11 12 13 14 15 11 C 0.000000 12 H 1.098620 0.000000 13 H 1.099872 1.850891 0.000000 14 C 1.326177 2.131041 2.130633 0.000000 15 H 2.130633 3.120713 2.510886 1.099872 0.000000 16 H 2.131041 2.514272 3.120713 1.098620 1.850893 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): 4.3651505 1.9273664 1.4361152 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 131.7529538311 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) = 0.755519567746E-01 A.U. after 10 cycles Convg = 0.6861D-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=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.79D-02 Max=2.48D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.82D-03 Max=3.17D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.46D-04 Max=2.68D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.65D-05 Max=2.51D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.03D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.38D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=3.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.08 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 -0.000378914 -0.000002695 0.000061764 2 6 -0.000378587 0.000002443 0.000061387 3 1 -0.000034562 0.000000405 0.000012746 4 1 -0.000034511 -0.000000394 0.000012591 5 6 -0.000312534 0.000006947 -0.000028156 6 1 -0.000025362 0.000000474 -0.000002434 7 1 -0.000024388 0.000000441 -0.000007087 8 6 -0.000312508 -0.000007163 -0.000027950 9 1 -0.000025319 -0.000000496 -0.000002470 10 1 -0.000024415 -0.000000482 -0.000006949 11 6 0.000668003 -0.000209917 -0.000028448 12 1 -0.000134583 0.000122344 -0.000210908 13 1 0.000242325 0.000118549 0.000202596 14 6 0.000667498 0.000210373 -0.000028334 15 1 0.000242390 -0.000118612 0.000202585 16 1 -0.000134532 -0.000122217 -0.000210934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668003 RMS 0.000196919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 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: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 11.97039 # OF POINTS ALONG THE PATH = 48 # 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 -1.656580 -0.725370 -0.164529 2 6 0 -1.657048 0.724152 -0.164782 3 1 0 -2.452577 -1.183798 -0.779276 4 1 0 -2.453159 1.181851 -0.779924 5 6 0 -0.798352 -1.504275 0.498510 6 1 0 -0.855745 -2.599601 0.454255 7 1 0 0.013716 -1.107332 1.122560 8 6 0 -0.799533 1.503842 0.498257 9 1 0 -0.857623 2.599116 0.453607 10 1 0 0.012585 1.107642 1.122711 11 6 0 2.340053 -0.662296 -0.343304 12 1 0 3.171433 -1.256245 0.060472 13 1 0 1.505325 -1.254711 -0.745931 14 6 0 2.339710 0.663863 -0.342983 15 1 0 1.504672 1.256039 -0.745320 16 1 0 3.170782 1.258046 0.061079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449522 0.000000 3 H 1.105297 2.156558 0.000000 4 H 2.156558 1.105297 2.365649 0.000000 5 C 1.335241 2.478548 2.114688 3.404123 0.000000 6 H 2.130017 3.474569 2.464948 4.286527 1.097722 7 H 2.142984 2.793391 3.115353 3.865912 1.098387 8 C 2.478548 1.335241 3.404123 2.114687 3.008117 9 H 3.474569 2.130017 4.286527 2.464948 4.104064 10 H 2.793391 2.142983 3.865912 3.115352 2.805237 11 C 4.001127 4.234493 4.840593 5.154261 3.356659 12 H 4.862321 5.223691 5.686820 6.187618 4.001573 13 H 3.258201 3.775479 3.958678 4.648396 2.630179 14 C 4.234636 4.001183 5.154630 4.840540 3.905939 15 H 3.775820 3.258282 4.649062 3.958678 3.803993 16 H 5.223817 4.862510 6.187970 5.686986 4.855490 6 7 8 9 10 6 H 0.000000 7 H 1.851880 0.000000 8 C 4.104064 2.805238 0.000000 9 H 5.198718 3.865810 1.097722 0.000000 10 H 3.865810 2.214975 1.098386 1.851879 0.000000 11 C 3.821306 2.785437 3.906070 4.636487 3.270931 12 H 4.263547 3.334874 4.855750 5.590318 4.085907 13 H 2.970493 2.395386 3.803944 4.677008 3.361667 14 C 4.636455 3.270351 3.356798 3.821348 2.785805 15 H 4.677233 3.361168 2.630067 2.970138 2.395388 16 H 5.590076 4.085196 4.001867 4.263871 3.335250 11 12 13 14 15 11 C 0.000000 12 H 1.098637 0.000000 13 H 1.099925 1.851001 0.000000 14 C 1.326159 2.131045 2.130608 0.000000 15 H 2.130608 3.120731 2.510750 1.099925 0.000000 16 H 2.131045 2.514291 3.120731 1.098636 1.851002 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): 4.3713832 1.9014247 1.4210854 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 131.5774237722 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) = 0.754521530693E-01 A.U. after 10 cycles Convg = 0.8169D-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=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.78D-02 Max=2.52D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.83D-03 Max=3.19D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.45D-04 Max=2.66D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.51D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.02D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.42D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.10D-09 Max=3.33D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.13 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 -0.000348654 -0.000001072 0.000046661 2 6 -0.000348316 0.000000855 0.000046270 3 1 -0.000031070 0.000000061 0.000008113 4 1 -0.000031001 -0.000000056 0.000007964 5 6 -0.000305715 0.000004911 -0.000008496 6 1 -0.000024784 0.000000376 -0.000001051 7 1 -0.000024680 0.000000621 -0.000002472 8 6 -0.000305702 -0.000005114 -0.000008305 9 1 -0.000024738 -0.000000398 -0.000001093 10 1 -0.000024727 -0.000000652 -0.000002343 11 6 0.000633053 -0.000219148 -0.000034008 12 1 -0.000155616 0.000127513 -0.000208121 13 1 0.000257469 0.000123990 0.000199422 14 6 0.000632461 0.000219560 -0.000033842 15 1 0.000257559 -0.000124074 0.000199429 16 1 -0.000155539 -0.000127372 -0.000208128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633053 RMS 0.000190863 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 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: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 12.21979 # OF POINTS ALONG THE PATH = 49 # 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 -1.666234 -0.725378 -0.163414 2 6 0 -1.666692 0.724155 -0.163678 3 1 0 -2.462706 -1.183859 -0.777500 4 1 0 -2.463253 1.181909 -0.778191 5 6 0 -0.807156 -1.504167 0.498646 6 1 0 -0.864204 -2.599502 0.454174 7 1 0 0.004936 -1.107125 1.122556 8 6 0 -0.808338 1.503728 0.498399 9 1 0 -0.866066 2.599011 0.453512 10 1 0 0.003779 1.107428 1.122745 11 6 0 2.357821 -0.662283 -0.344484 12 1 0 3.202386 -1.256240 0.030982 13 1 0 1.509990 -1.254647 -0.718982 14 6 0 2.357466 0.663860 -0.344158 15 1 0 1.509314 1.255953 -0.718363 16 1 0 3.201712 1.258085 0.031598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449533 0.000000 3 H 1.105294 2.156602 0.000000 4 H 2.156602 1.105294 2.365768 0.000000 5 C 1.335234 2.478486 2.114709 3.404111 0.000000 6 H 2.130026 3.474539 2.465010 4.286578 1.097721 7 H 2.142956 2.793264 3.115342 3.865808 1.098362 8 C 2.478486 1.335234 3.404111 2.114708 3.007895 9 H 3.474540 2.130026 4.286578 2.465010 4.103849 10 H 2.793264 2.142955 3.865808 3.115341 2.804914 11 C 4.028621 4.260470 4.867959 5.179951 3.381822 12 H 4.901333 5.260016 5.722949 6.220835 4.044330 13 H 3.267595 3.783560 3.973758 4.661220 2.629457 14 C 4.260611 4.028654 5.180338 4.867862 3.927530 15 H 3.783879 3.267644 4.661880 3.973707 3.803342 16 H 5.260138 4.901487 6.221203 5.723058 4.890726 6 7 8 9 10 6 H 0.000000 7 H 1.851844 0.000000 8 C 4.103849 2.804914 0.000000 9 H 5.198513 3.865451 1.097721 0.000000 10 H 3.865451 2.214553 1.098361 1.851843 0.000000 11 C 3.843452 2.808230 3.927673 4.654705 3.290311 12 H 4.303557 3.381930 4.890992 5.620835 4.124313 13 H 2.970139 2.382900 3.803327 4.676651 3.352615 14 C 4.654678 3.289686 3.381951 3.843468 2.808629 15 H 4.676854 3.352055 2.629337 2.969769 2.382934 16 H 5.620608 4.123565 4.044595 4.303826 3.382319 11 12 13 14 15 11 C 0.000000 12 H 1.098658 0.000000 13 H 1.099982 1.851122 0.000000 14 C 1.326143 2.131057 2.130582 0.000000 15 H 2.130581 3.120756 2.510600 1.099983 0.000000 16 H 2.131057 2.514325 3.120756 1.098658 1.851123 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): 4.3766171 1.8760852 1.4064213 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 131.4026042232 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) = 0.753571426324E-01 A.U. after 10 cycles Convg = 0.6253D-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=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.77D-02 Max=2.56D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.84D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.45D-04 Max=2.65D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.01D-07 Max=3.08D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.00D-08 Max=3.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.09D-09 Max=3.32D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.19 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 -0.000318776 -0.000000022 0.000032371 2 6 -0.000318425 -0.000000157 0.000031966 3 1 -0.000027339 -0.000000132 0.000004047 4 1 -0.000027253 0.000000129 0.000003908 5 6 -0.000298224 0.000003509 0.000009463 6 1 -0.000024131 0.000000313 0.000000242 7 1 -0.000025208 0.000000666 0.000001447 8 6 -0.000298221 -0.000003701 0.000009640 9 1 -0.000024086 -0.000000337 0.000000203 10 1 -0.000025277 -0.000000687 0.000001561 11 6 0.000597795 -0.000231454 -0.000038505 12 1 -0.000180196 0.000134496 -0.000206200 13 1 0.000276100 0.000131172 0.000197157 14 6 0.000597110 0.000231823 -0.000038289 15 1 0.000276220 -0.000131278 0.000197178 16 1 -0.000180090 -0.000134340 -0.000206189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597795 RMS 0.000186082 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 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: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 12.46919 # OF POINTS ALONG THE PATH = 50 # 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 -1.675461 -0.725385 -0.162648 2 6 0 -1.675909 0.724157 -0.162924 3 1 0 -2.471792 -1.183920 -0.776873 4 1 0 -2.472301 1.181967 -0.777611 5 6 0 -0.816198 -1.504062 0.499293 6 1 0 -0.872858 -2.599405 0.454543 7 1 0 -0.004702 -1.106927 1.123871 8 6 0 -0.817380 1.503617 0.499050 9 1 0 -0.874703 2.598908 0.453866 10 1 0 -0.005888 1.107222 1.124101 11 6 0 2.375430 -0.662270 -0.345847 12 1 0 3.232579 -1.256243 -0.000020 13 1 0 1.515063 -1.254576 -0.690870 14 6 0 2.375061 0.663858 -0.345516 15 1 0 1.514361 1.255855 -0.690238 16 1 0 3.231879 1.258134 0.000607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449542 0.000000 3 H 1.105292 2.156646 0.000000 4 H 2.156646 1.105292 2.365886 0.000000 5 C 1.335230 2.478426 2.114730 3.404102 0.000000 6 H 2.130035 3.474511 2.465071 4.286630 1.097720 7 H 2.142929 2.793142 3.115332 3.865710 1.098335 8 C 2.478426 1.335230 3.404102 2.114730 3.007679 9 H 3.474511 2.130035 4.286630 2.465071 4.103639 10 H 2.793143 2.142928 3.865711 3.115331 2.804602 11 C 4.055523 4.285906 4.894228 5.204625 3.407252 12 H 4.939343 5.295448 5.757480 6.252612 4.086969 13 H 3.276966 3.791624 3.988409 4.673685 2.629355 14 C 4.286043 4.055531 5.205030 4.894084 3.949394 15 H 3.791917 3.276978 4.674337 3.988304 3.803109 16 H 5.295563 4.939459 6.252997 5.757525 4.925986 6 7 8 9 10 6 H 0.000000 7 H 1.851806 0.000000 8 C 4.103639 2.804601 0.000000 9 H 5.198314 3.865103 1.097720 0.000000 10 H 3.865104 2.214150 1.098334 1.851805 0.000000 11 C 3.865811 2.832458 3.949551 4.673135 3.310970 12 H 4.343423 3.430074 4.926262 5.651368 4.163805 13 H 2.970304 2.371660 3.803134 4.676616 3.344473 14 C 4.673110 3.310294 3.407369 3.865799 2.832889 15 H 4.676791 3.343843 2.629222 2.969915 2.371724 16 H 5.651154 4.163015 4.087200 4.343632 3.430473 11 12 13 14 15 11 C 0.000000 12 H 1.098682 0.000000 13 H 1.100044 1.851252 0.000000 14 C 1.326128 2.131077 2.130552 0.000000 15 H 2.130552 3.120787 2.510431 1.100045 0.000000 16 H 2.131077 2.514377 3.120786 1.098682 1.851254 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): 4.3808078 1.8514147 1.3921626 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 131.2290968406 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) = 0.752666979770E-01 A.U. after 10 cycles Convg = 0.9544D-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=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.78D-02 Max=2.59D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.85D-03 Max=3.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.44D-04 Max=2.64D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.00D-07 Max=3.07D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.98D-08 Max=3.47D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.08D-09 Max=3.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.24 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 -0.000289273 0.000000383 0.000019087 2 6 -0.000288907 -0.000000522 0.000018666 3 1 -0.000023324 -0.000000160 0.000000609 4 1 -0.000023211 0.000000149 0.000000479 5 6 -0.000290122 0.000002845 0.000025629 6 1 -0.000023411 0.000000291 0.000001455 7 1 -0.000026019 0.000000563 0.000004608 8 6 -0.000290136 -0.000003031 0.000025803 9 1 -0.000023361 -0.000000315 0.000001411 10 1 -0.000026117 -0.000000572 0.000004709 11 6 0.000562285 -0.000246187 -0.000042065 12 1 -0.000207846 0.000142920 -0.000204168 13 1 0.000297742 0.000139726 0.000194844 14 6 0.000561514 0.000246512 -0.000041798 15 1 0.000297892 -0.000139850 0.000194875 16 1 -0.000207707 -0.000142752 -0.000204144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562285 RMS 0.000182597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 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: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 12.71858 # OF POINTS ALONG THE PATH = 51 # 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 -1.684227 -0.725391 -0.162244 2 6 0 -1.684662 0.724159 -0.162534 3 1 0 -2.479793 -1.183980 -0.777417 4 1 0 -2.480259 1.182025 -0.778206 5 6 0 -0.825452 -1.503961 0.500452 6 1 0 -0.881687 -2.599311 0.455371 7 1 0 -0.015175 -1.106738 1.126507 8 6 0 -0.826635 1.503510 0.500214 9 1 0 -0.883515 2.598808 0.454677 10 1 0 -0.016394 1.107025 1.126781 11 6 0 2.392824 -0.662259 -0.347385 12 1 0 3.261876 -1.256254 -0.032616 13 1 0 1.520568 -1.254495 -0.661498 14 6 0 2.392439 0.663856 -0.347045 15 1 0 1.519836 1.255745 -0.660851 16 1 0 3.261146 1.258194 -0.031973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449551 0.000000 3 H 1.105291 2.156690 0.000000 4 H 2.156690 1.105291 2.366005 0.000000 5 C 1.335227 2.478369 2.114753 3.404096 0.000000 6 H 2.130046 3.474483 2.465131 4.286682 1.097719 7 H 2.142904 2.793026 3.115323 3.865618 1.098308 8 C 2.478369 1.335227 3.404096 2.114753 3.007471 9 H 3.474484 2.130046 4.286683 2.465131 4.103435 10 H 2.793027 2.142904 3.865619 3.115322 2.804302 11 C 4.081740 4.310709 4.919300 5.228185 3.432868 12 H 4.976198 5.329836 5.790226 6.282772 4.129378 13 H 3.286323 3.799676 4.002662 4.685816 2.629861 14 C 4.310843 4.081719 5.228610 4.919104 3.971461 15 H 3.799938 3.286291 4.686457 4.002495 3.803285 16 H 5.329943 4.976269 6.283175 5.790199 4.961175 6 7 8 9 10 6 H 0.000000 7 H 1.851768 0.000000 8 C 4.103435 2.804301 0.000000 9 H 5.198120 3.864769 1.097720 0.000000 10 H 3.864771 2.213763 1.098307 1.851766 0.000000 11 C 3.888317 2.858037 3.971636 4.691722 3.332846 12 H 4.383041 3.479221 4.961464 5.681833 4.204324 13 H 2.970986 2.361631 3.803358 4.676902 3.337210 14 C 4.691699 3.332111 3.432973 3.888273 2.858503 15 H 4.677043 3.336500 2.629712 2.970575 2.361726 16 H 5.681630 4.203482 4.129571 4.383182 3.479631 11 12 13 14 15 11 C 0.000000 12 H 1.098709 0.000000 13 H 1.100109 1.851391 0.000000 14 C 1.326115 2.131105 2.130519 0.000000 15 H 2.130518 3.120821 2.510240 1.100110 0.000000 16 H 2.131105 2.514449 3.120820 1.098709 1.851392 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): 4.3839143 1.8274705 1.3783444 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 131.0574233747 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) = 0.751806519328E-01 A.U. after 10 cycles Convg = 0.5600D-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=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.80D-02 Max=2.63D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.86D-03 Max=3.27D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.44D-04 Max=2.63D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.98D-07 Max=3.05D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.97D-08 Max=3.48D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.06D-09 Max=3.30D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.29 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 -0.000260133 0.000000095 0.000007034 2 6 -0.000259754 -0.000000191 0.000006608 3 1 -0.000018997 -0.000000013 -0.000002137 4 1 -0.000018858 -0.000000007 -0.000002248 5 6 -0.000281332 0.000002989 0.000039776 6 1 -0.000022604 0.000000312 0.000002556 7 1 -0.000027120 0.000000309 0.000006960 8 6 -0.000281359 -0.000003171 0.000039936 9 1 -0.000022554 -0.000000337 0.000002518 10 1 -0.000027246 -0.000000307 0.000007036 11 6 0.000526433 -0.000262766 -0.000044682 12 1 -0.000238069 0.000152458 -0.000201161 13 1 0.000321863 0.000149311 0.000191635 14 6 0.000525568 0.000263050 -0.000044377 15 1 0.000322054 -0.000149456 0.000191673 16 1 -0.000237891 -0.000152276 -0.000201128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526433 RMS 0.000180374 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 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: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 12.96797 # OF POINTS ALONG THE PATH = 52 # 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 -1.692501 -0.725397 -0.162208 2 6 0 -1.692923 0.724162 -0.162512 3 1 0 -2.486678 -1.184040 -0.779132 4 1 0 -2.487099 1.182083 -0.779974 5 6 0 -0.834893 -1.503862 0.502118 6 1 0 -0.890671 -2.599220 0.456662 7 1 0 -0.026452 -1.106556 1.130441 8 6 0 -0.836078 1.503406 0.501884 9 1 0 -0.892480 2.598712 0.455950 10 1 0 -0.027707 1.106837 1.130761 11 6 0 2.409948 -0.662249 -0.349084 12 1 0 3.290115 -1.256275 -0.066842 13 1 0 1.526562 -1.254404 -0.630809 14 6 0 2.409546 0.663855 -0.348736 15 1 0 1.525796 1.255621 -0.630143 16 1 0 3.289352 1.258266 -0.066182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449559 0.000000 3 H 1.105290 2.156734 0.000000 4 H 2.156734 1.105291 2.366123 0.000000 5 C 1.335226 2.478314 2.114777 3.404092 0.000000 6 H 2.130057 3.474457 2.465190 4.286736 1.097719 7 H 2.142882 2.792916 3.115315 3.865532 1.098280 8 C 2.478314 1.335226 3.404093 2.114777 3.007268 9 H 3.474457 2.130057 4.286736 2.465189 4.103238 10 H 2.792918 2.142881 3.865534 3.115314 2.804014 11 C 4.107188 4.334800 4.943092 5.250552 3.458591 12 H 5.011724 5.363017 5.820989 6.311129 4.171415 13 H 3.295724 3.807769 4.016596 4.697680 2.631011 14 C 4.334928 4.107136 5.250997 4.942840 3.993661 15 H 3.807996 3.295646 4.698308 4.016365 3.803895 16 H 5.363115 5.011748 6.311552 5.820885 4.996170 6 7 8 9 10 6 H 0.000000 7 H 1.851728 0.000000 8 C 4.103238 2.804012 0.000000 9 H 5.197932 3.864448 1.097719 0.000000 10 H 3.864450 2.213394 1.098279 1.851727 0.000000 11 C 3.910904 2.884866 3.993857 4.710411 3.355855 12 H 4.422276 3.529238 4.996475 5.712122 4.245762 13 H 2.972228 2.352810 3.804021 4.677533 3.330816 14 C 4.710388 3.355057 3.458681 3.910827 2.885367 15 H 4.677634 3.330017 2.630843 2.971793 2.352932 16 H 5.711931 4.244862 4.171567 4.422345 3.529658 11 12 13 14 15 11 C 0.000000 12 H 1.098737 0.000000 13 H 1.100176 1.851535 0.000000 14 C 1.326103 2.131142 2.130479 0.000000 15 H 2.130479 3.120857 2.510025 1.100178 0.000000 16 H 2.131141 2.514541 3.120856 1.098736 1.851537 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): 4.3859046 1.8042996 1.3649968 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 130.8880289342 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) = 0.750989214378E-01 A.U. after 10 cycles Convg = 0.4977D-08 -V/T = 1.0035 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=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.81D-02 Max=2.66D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.87D-03 Max=3.27D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.43D-04 Max=2.61D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.97D-07 Max=3.03D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.95D-08 Max=3.48D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.05D-09 Max=3.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.35 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 -0.000231404 -0.000000902 -0.000003491 2 6 -0.000231009 0.000000852 -0.000003926 3 1 -0.000014411 0.000000306 -0.000004089 4 1 -0.000014241 -0.000000336 -0.000004184 5 6 -0.000271587 0.000003961 0.000051498 6 1 -0.000021713 0.000000373 0.000003550 7 1 -0.000028433 -0.000000089 0.000008422 8 6 -0.000271628 -0.000004144 0.000051657 9 1 -0.000021658 -0.000000399 0.000003509 10 1 -0.000028594 0.000000103 0.000008479 11 6 0.000490033 -0.000280652 -0.000046303 12 1 -0.000270319 0.000162795 -0.000196402 13 1 0.000347882 0.000159623 0.000186781 14 6 0.000489090 0.000280894 -0.000045951 15 1 0.000348101 -0.000159774 0.000186818 16 1 -0.000270108 -0.000162611 -0.000196368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490033 RMS 0.000179315 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 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: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 13.21736 # OF POINTS ALONG THE PATH = 53 # 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 -1.700265 -0.725403 -0.162536 2 6 0 -1.700674 0.724164 -0.162856 3 1 0 -2.492447 -1.184099 -0.781982 4 1 0 -2.492818 1.182141 -0.782882 5 6 0 -0.844492 -1.503767 0.504270 6 1 0 -0.899789 -2.599131 0.458409 7 1 0 -0.038479 -1.106382 1.135608 8 6 0 -0.845680 1.503306 0.504042 9 1 0 -0.901578 2.598618 0.457677 10 1 0 -0.039774 1.106657 1.135978 11 6 0 2.426758 -0.662240 -0.350930 12 1 0 3.317121 -1.256305 -0.102691 13 1 0 1.533132 -1.254303 -0.598784 14 6 0 2.426336 0.663853 -0.350570 15 1 0 1.532329 1.255481 -0.598097 16 1 0 3.316321 1.258350 -0.102010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449566 0.000000 3 H 1.105291 2.156778 0.000000 4 H 2.156778 1.105291 2.366240 0.000000 5 C 1.335226 2.478261 2.114802 3.404091 0.000000 6 H 2.130069 3.474432 2.465248 4.286789 1.097718 7 H 2.142862 2.792812 3.115309 3.865452 1.098253 8 C 2.478262 1.335226 3.404092 2.114802 3.007072 9 H 3.474432 2.130069 4.286790 2.465247 4.103047 10 H 2.792814 2.142862 3.865454 3.115309 2.803736 11 C 4.131804 4.358116 4.965554 5.271674 3.484338 12 H 5.045751 5.394825 5.849592 6.337513 4.212916 13 H 3.305284 3.816001 4.030357 4.709397 2.632880 14 C 4.358237 4.131717 5.272141 4.965239 4.015924 15 H 3.816186 3.305153 4.710009 4.030054 3.804989 16 H 5.394912 5.045720 6.337957 5.849401 5.030828 6 7 8 9 10 6 H 0.000000 7 H 1.851689 0.000000 8 C 4.103047 2.803733 0.000000 9 H 5.197750 3.864138 1.097718 0.000000 10 H 3.864141 2.213039 1.098252 1.851688 0.000000 11 C 3.933509 2.912809 4.016144 4.729150 3.379892 12 H 4.460980 3.579932 5.031152 5.742113 4.287964 13 H 2.974109 2.345200 3.805178 4.678560 3.325291 14 C 4.729125 3.379020 3.484412 3.933394 2.913349 15 H 4.678615 3.324390 2.632689 2.973647 2.345351 16 H 5.741935 4.286997 4.213021 4.460968 3.580362 11 12 13 14 15 11 C 0.000000 12 H 1.098764 0.000000 13 H 1.100245 1.851683 0.000000 14 C 1.326093 2.131185 2.130434 0.000000 15 H 2.130434 3.120894 2.509785 1.100246 0.000000 16 H 2.131185 2.514656 3.120893 1.098763 1.851685 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): 4.3867676 1.7819357 1.3521408 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 130.7212698829 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) = 0.750215302912E-01 A.U. after 10 cycles Convg = 0.7466D-08 -V/T = 1.0035 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=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.83D-02 Max=2.68D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.88D-03 Max=3.16D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.43D-04 Max=2.60D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.55D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.95D-07 Max=3.01D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.93D-08 Max=3.48D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.04D-09 Max=3.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.40 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 -0.000203216 -0.000002554 -0.000012193 2 6 -0.000202793 0.000002556 -0.000012643 3 1 -0.000009657 0.000000777 -0.000005227 4 1 -0.000009447 -0.000000820 -0.000005301 5 6 -0.000260556 0.000005690 0.000060428 6 1 -0.000020701 0.000000469 0.000004378 7 1 -0.000029824 -0.000000601 0.000008994 8 6 -0.000260610 -0.000005879 0.000060587 9 1 -0.000020640 -0.000000498 0.000004336 10 1 -0.000030030 0.000000631 0.000009026 11 6 0.000452875 -0.000299271 -0.000046841 12 1 -0.000303942 0.000173620 -0.000189177 13 1 0.000375064 0.000170314 0.000179588 14 6 0.000451835 0.000299475 -0.000046440 15 1 0.000375328 -0.000170480 0.000179626 16 1 -0.000303686 -0.000173428 -0.000189140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452875 RMS 0.000179258 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 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: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 13.46674 # OF POINTS ALONG THE PATH = 54 # 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 -1.707515 -0.725407 -0.163212 2 6 0 -1.707908 0.724166 -0.163550 3 1 0 -2.497122 -1.184158 -0.785900 4 1 0 -2.497435 1.182198 -0.786867 5 6 0 -0.854220 -1.503674 0.506878 6 1 0 -0.909021 -2.599045 0.460596 7 1 0 -0.051190 -1.106215 1.141914 8 6 0 -0.855410 1.503208 0.506656 9 1 0 -0.910787 2.598527 0.459840 10 1 0 -0.052531 1.106483 1.142339 11 6 0 2.443219 -0.662232 -0.352905 12 1 0 3.342714 -1.256344 -0.140114 13 1 0 1.540390 -1.254192 -0.565443 14 6 0 2.442775 0.663852 -0.352531 15 1 0 1.539545 1.255326 -0.564729 16 1 0 3.341872 1.258447 -0.139406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449573 0.000000 3 H 1.105292 2.156821 0.000000 4 H 2.156821 1.105293 2.366356 0.000000 5 C 1.335228 2.478211 2.114827 3.404092 0.000000 6 H 2.130081 3.474407 2.465304 4.286843 1.097717 7 H 2.142844 2.792712 3.115305 3.865378 1.098226 8 C 2.478212 1.335228 3.404094 2.114827 3.006882 9 H 3.474408 2.130082 4.286844 2.465303 4.102861 10 H 2.792715 2.142845 3.865380 3.115305 2.803468 11 C 4.155547 4.380617 4.986669 5.291532 3.510036 12 H 5.078115 5.425104 5.875878 6.361771 4.253707 13 H 3.315161 3.824507 4.044133 4.721129 2.635577 14 C 4.380730 4.155420 5.292025 4.986282 4.038184 15 H 3.824646 3.314969 4.721724 4.043748 3.806643 16 H 5.425178 5.078022 6.362242 5.875587 5.064995 6 7 8 9 10 6 H 0.000000 7 H 1.851650 0.000000 8 C 4.102862 2.803464 0.000000 9 H 5.197572 3.863838 1.097717 0.000000 10 H 3.863843 2.212698 1.098225 1.851649 0.000000 11 C 3.956076 2.941714 4.038432 4.747890 3.404831 12 H 4.498994 3.631077 5.065342 5.771677 4.330742 13 H 2.976743 2.338823 3.806903 4.680055 3.320648 14 C 4.747863 3.403875 3.510092 3.955918 2.942297 15 H 4.680057 3.319629 2.635359 2.976248 2.339004 16 H 5.771510 4.329697 4.253760 4.498890 3.631519 11 12 13 14 15 11 C 0.000000 12 H 1.098791 0.000000 13 H 1.100313 1.851832 0.000000 14 C 1.326085 2.131236 2.130381 0.000000 15 H 2.130381 3.120930 2.509518 1.100315 0.000000 16 H 2.131235 2.514791 3.120929 1.098790 1.851835 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): 4.3865094 1.7603967 1.3397881 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 130.5573836075 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) = 0.749486269542E-01 A.U. after 10 cycles Convg = 0.7196D-08 -V/T = 1.0035 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=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.84D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.88D-03 Max=2.93D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.43D-04 Max=2.59D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.55D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.93D-07 Max=2.99D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.90D-08 Max=3.47D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.02D-09 Max=3.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.45 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 -0.000175736 -0.000004750 -0.000018834 2 6 -0.000175285 0.000004810 -0.000019295 3 1 -0.000004883 0.000001368 -0.000005544 4 1 -0.000004628 -0.000001427 -0.000005590 5 6 -0.000247830 0.000008032 0.000066210 6 1 -0.000019543 0.000000591 0.000005008 7 1 -0.000031113 -0.000001193 0.000008700 8 6 -0.000247889 -0.000008238 0.000066366 9 1 -0.000019477 -0.000000621 0.000004968 10 1 -0.000031366 0.000001239 0.000008699 11 6 0.000414709 -0.000318100 -0.000046215 12 1 -0.000338226 0.000184632 -0.000178875 13 1 0.000402654 0.000181083 0.000169490 14 6 0.000413562 0.000318268 -0.000045767 15 1 0.000402968 -0.000181263 0.000169523 16 1 -0.000337918 -0.000184431 -0.000178842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414709 RMS 0.000180001 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 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: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 13.71611 # OF POINTS ALONG THE PATH = 55 # 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 -1.714259 -0.725411 -0.164214 2 6 0 -1.714634 0.724168 -0.164571 3 1 0 -2.500751 -1.184215 -0.790795 4 1 0 -2.501000 1.182256 -0.791834 5 6 0 -0.864047 -1.503584 0.509899 6 1 0 -0.918348 -2.598960 0.463193 7 1 0 -0.064506 -1.106053 1.149234 8 6 0 -0.865241 1.503114 0.509682 9 1 0 -0.920089 2.598439 0.462411 10 1 0 -0.065900 1.106316 1.149720 11 6 0 2.459310 -0.662225 -0.354986 12 1 0 3.366723 -1.256391 -0.179019 13 1 0 1.548468 -1.254072 -0.530837 14 6 0 2.458840 0.663852 -0.354597 15 1 0 1.547575 1.255155 -0.530093 16 1 0 3.365832 1.258556 -0.178281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449579 0.000000 3 H 1.105294 2.156864 0.000000 4 H 2.156864 1.105294 2.366472 0.000000 5 C 1.335231 2.478162 2.114853 3.404095 0.000000 6 H 2.130094 3.474384 2.465358 4.286896 1.097716 7 H 2.142829 2.792618 3.115303 3.865308 1.098200 8 C 2.478163 1.335231 3.404096 2.114853 3.006698 9 H 3.474384 2.130094 4.286898 2.465357 4.102680 10 H 2.792621 2.142830 3.865311 3.115303 2.803209 11 C 4.178404 4.402289 5.006457 5.310143 3.535620 12 H 5.108673 5.453715 5.899723 6.383785 4.293614 13 H 3.325550 3.833460 4.058157 4.733076 2.639245 14 C 4.402392 4.178233 5.310665 5.005989 4.060382 15 H 3.833545 3.325290 4.733649 4.057682 3.808955 16 H 5.453774 5.108511 6.384285 5.899321 5.098517 6 7 8 9 10 6 H 0.000000 7 H 1.851613 0.000000 8 C 4.102681 2.803204 0.000000 9 H 5.197400 3.863549 1.097716 0.000000 10 H 3.863555 2.212369 1.098200 1.851611 0.000000 11 C 3.978559 2.971416 4.060662 4.766592 3.430533 12 H 4.536162 3.682417 5.098891 5.800681 4.373880 13 H 2.980269 2.333717 3.809297 4.682110 3.316909 14 C 4.766563 3.429482 3.535654 3.978352 2.972045 15 H 4.682050 3.315758 2.638995 2.979738 2.333929 16 H 5.800527 4.372745 4.293609 4.535955 3.682872 11 12 13 14 15 11 C 0.000000 12 H 1.098816 0.000000 13 H 1.100381 1.851980 0.000000 14 C 1.326077 2.131293 2.130321 0.000000 15 H 2.130321 3.120964 2.509227 1.100383 0.000000 16 H 2.131292 2.514947 3.120962 1.098815 1.851983 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): 4.3851556 1.7396817 1.3279381 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 130.3964641870 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) = 0.748804944036E-01 A.U. after 10 cycles Convg = 0.7997D-08 -V/T = 1.0035 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=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.84D-02 Max=2.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.66D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=2.58D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.56D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.90D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.87D-08 Max=3.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.01D-09 Max=3.26D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.49 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 -0.000149202 -0.000007328 -0.000023220 2 6 -0.000148717 0.000007447 -0.000023693 3 1 -0.000000281 0.000002032 -0.000005069 4 1 0.000000024 -0.000002108 -0.000005085 5 6 -0.000232966 0.000010784 0.000068554 6 1 -0.000018223 0.000000725 0.000005407 7 1 -0.000032071 -0.000001819 0.000007593 8 6 -0.000233029 -0.000011009 0.000068709 9 1 -0.000018149 -0.000000758 0.000005369 10 1 -0.000032376 0.000001882 0.000007556 11 6 0.000375305 -0.000336609 -0.000044349 12 1 -0.000372354 0.000195521 -0.000165012 13 1 0.000429809 0.000191628 0.000156028 14 6 0.000374059 0.000336743 -0.000043855 15 1 0.000430170 -0.000191813 0.000156052 16 1 -0.000371997 -0.000195319 -0.000164985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430170 RMS 0.000181316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.714030 -0.725411 -0.164278 2 6 0 -1.714404 0.724168 -0.164635 3 1 0 -2.500496 -1.184215 -0.790872 4 1 0 -2.500747 1.182256 -0.791908 5 6 0 -0.863823 -1.503585 0.509821 6 1 0 -0.918085 -2.598962 0.463076 7 1 0 -0.064341 -1.106049 1.149207 8 6 0 -0.865016 1.503116 0.509604 9 1 0 -0.919826 2.598441 0.462295 10 1 0 -0.065733 1.106312 1.149690 11 6 0 2.458871 -0.662226 -0.354844 12 1 0 3.365953 -1.256378 -0.181132 13 1 0 1.548381 -1.254077 -0.528509 14 6 0 2.458401 0.663852 -0.354455 15 1 0 1.547488 1.255158 -0.527765 16 1 0 3.365062 1.258545 -0.180395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449580 0.000000 3 H 1.105283 2.156858 0.000000 4 H 2.156858 1.105283 2.366471 0.000000 5 C 1.335222 2.478158 2.114828 3.404080 0.000000 6 H 2.130092 3.474383 2.465343 4.286888 1.097715 7 H 2.142802 2.792594 3.115263 3.865273 1.098189 8 C 2.478159 1.335222 3.404082 2.114828 3.006701 9 H 3.474384 2.130092 4.286890 2.465342 4.102684 10 H 2.792597 2.142802 3.865276 3.115262 2.803202 11 C 4.177727 4.401646 5.005788 5.309514 3.534943 12 H 5.107684 5.452785 5.898492 6.382644 4.292962 13 H 3.324977 3.832965 4.057970 4.732920 2.638012 14 C 4.401749 4.177556 5.310035 5.005323 4.059794 15 H 3.833050 3.324719 4.733491 4.057498 3.808105 16 H 5.452845 5.107523 6.383144 5.898091 5.097963 6 7 8 9 10 6 H 0.000000 7 H 1.851605 0.000000 8 C 4.102684 2.803197 0.000000 9 H 5.197403 3.863541 1.097715 0.000000 10 H 3.863547 2.212361 1.098188 1.851604 0.000000 11 C 3.977910 2.970815 4.060074 4.766052 3.430010 12 H 4.535473 3.682298 5.098335 5.800132 4.373769 13 H 2.979162 2.331847 3.808448 4.681413 3.315591 14 C 4.766022 3.428961 3.534977 3.977704 2.971443 15 H 4.681351 3.314442 2.637763 2.978635 2.332057 16 H 5.799980 4.372637 4.292957 4.535267 3.682752 11 12 13 14 15 11 C 0.000000 12 H 1.098176 0.000000 13 H 1.099745 1.850471 0.000000 14 C 1.326078 2.130956 2.129996 0.000000 15 H 2.129995 3.120061 2.509235 1.099746 0.000000 16 H 2.130956 2.514923 3.120061 1.098176 1.850474 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): 4.3853741 1.7402924 1.3282731 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 130.4055148914 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) = 0.748791363119E-01 A.U. after 8 cycles Convg = 0.7602D-08 -V/T = 1.0035 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 Calling FoFJK, ICntrl= 2127 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 -0.000154088 -0.000000102 -0.000027674 2 6 -0.000153622 0.000000063 -0.000028178 3 1 -0.000006189 -0.000000110 -0.000010688 4 1 -0.000006045 0.000000111 -0.000010848 5 6 -0.000234396 0.000002118 0.000076019 6 1 -0.000018674 0.000000167 0.000005534 7 1 -0.000027173 0.000000317 0.000015527 8 6 -0.000234488 -0.000002215 0.000076168 9 1 -0.000018613 -0.000000175 0.000005471 10 1 -0.000027291 -0.000000329 0.000015663 11 6 0.000377546 -0.000000702 -0.000049991 12 1 0.000044671 0.000000484 -0.000081423 13 1 0.000018498 0.000000760 0.000072649 14 6 0.000376899 0.000000835 -0.000049586 15 1 0.000018396 -0.000000868 0.000072715 16 1 0.000044569 -0.000000354 -0.000081359 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377546 RMS 0.000101189 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000134 Magnitude of corrector gradient = 0.0007026550 Magnitude of analytic gradient = 0.0007010583 Magnitude of difference = 0.0000055829 Angle between gradients (degrees)= 0.4367 Pt 56 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24929 NET REACTION COORDINATE UP TO THIS POINT = 13.96540 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 2 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 -1.720537 -0.725415 -0.165443 2 6 0 -1.720891 0.724171 -0.165823 3 1 0 -2.503687 -1.184272 -0.796177 4 1 0 -2.503862 1.182314 -0.797299 5 6 0 -0.873631 -1.503496 0.512946 6 1 0 -0.927375 -2.598878 0.465757 7 1 0 -0.077852 -1.105889 1.156889 8 6 0 -0.874829 1.503023 0.512735 9 1 0 -0.929087 2.598353 0.464945 10 1 0 -0.079304 1.106145 1.157443 11 6 0 2.474718 -0.662219 -0.356877 12 1 0 3.389690 -1.256430 -0.220706 13 1 0 1.556245 -1.253966 -0.493149 14 6 0 2.474221 0.663851 -0.356470 15 1 0 1.555299 1.254992 -0.492371 16 1 0 3.388746 1.258661 -0.219936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449586 0.000000 3 H 1.105305 2.156912 0.000000 4 H 2.156912 1.105306 2.366586 0.000000 5 C 1.335242 2.478119 2.114897 3.404110 0.000000 6 H 2.130113 3.474365 2.465431 4.286961 1.097714 7 H 2.142834 2.792537 3.115331 3.865261 1.098189 8 C 2.478121 1.335242 3.404112 2.114897 3.006519 9 H 3.474366 2.130113 4.286962 2.465430 4.102506 10 H 2.792541 2.142835 3.865265 3.115332 2.802956 11 C 4.200096 4.422863 5.024942 5.327526 3.560307 12 H 5.138039 5.481224 5.921846 6.404207 4.333035 13 H 3.335275 3.841847 4.071821 4.744727 2.641740 14 C 4.422957 4.199875 5.328083 5.024385 4.081837 15 H 3.841875 3.334941 4.745279 4.071247 3.810463 16 H 5.481269 5.137801 6.404744 5.921318 5.131714 6 7 8 9 10 6 H 0.000000 7 H 1.851586 0.000000 8 C 4.102507 2.802949 0.000000 9 H 5.197232 3.863263 1.097715 0.000000 10 H 3.863270 2.212034 1.098189 1.851586 0.000000 11 C 4.000202 3.000657 4.082152 4.784622 3.455909 12 H 4.572795 3.734203 5.132117 5.829348 4.417576 13 H 2.982727 2.326977 3.810893 4.683501 3.312039 14 C 4.784592 3.454751 3.560318 3.999941 3.001341 15 H 4.683375 3.310740 2.641454 2.982155 2.327224 16 H 5.829210 4.416338 4.332966 4.572474 3.734677 11 12 13 14 15 11 C 0.000000 12 H 1.099455 0.000000 13 H 1.101058 1.853578 0.000000 14 C 1.326069 2.131664 2.130582 0.000000 15 H 2.130584 3.121863 2.508958 1.101061 0.000000 16 H 2.131661 2.515091 3.121859 1.099453 1.853581 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): 4.3833544 1.7201554 1.3167487 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 130.2406261890 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) = 0.748210793454E-01 A.U. after 10 cycles Convg = 0.9157D-08 -V/T = 1.0035 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=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.85D-02 Max=2.74D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.71D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=2.58D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.56D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.88D-07 Max=2.94D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.85D-08 Max=3.43D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.99D-09 Max=3.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.56 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 -0.000119677 -0.000015763 -0.000025241 2 6 -0.000119100 0.000016100 -0.000025719 3 1 0.000009963 0.000004440 -0.000001122 4 1 0.000010491 -0.000004615 -0.000000959 5 6 -0.000227191 0.000020699 0.000074167 6 1 -0.000017074 0.000001337 0.000006090 7 1 -0.000039244 -0.000004165 0.000001994 8 6 -0.000227230 -0.000021078 0.000074324 9 1 -0.000016977 -0.000001399 0.000006082 10 1 -0.000039801 0.000004326 0.000001737 11 6 0.000345594 -0.000673863 -0.000045985 12 1 -0.000810190 0.000391667 -0.000203482 13 1 0.000857657 0.000383156 0.000193482 14 6 0.000343528 0.000673973 -0.000045236 15 1 0.000858554 -0.000383391 0.000193410 16 1 -0.000809303 -0.000391425 -0.000203542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858554 RMS 0.000317596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 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: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 14.21475 # OF POINTS ALONG THE PATH = 57 # 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 -1.726575 -0.725418 -0.166959 2 6 0 -1.726902 0.724172 -0.167366 3 1 0 -2.505540 -1.184327 -0.802805 4 1 0 -2.505620 1.182371 -0.804028 5 6 0 -0.884062 -1.503409 0.516975 6 1 0 -0.937462 -2.598798 0.469545 7 1 0 -0.092602 -1.105755 1.166126 8 6 0 -0.885264 1.502932 0.516772 9 1 0 -0.939135 2.598269 0.468696 10 1 0 -0.094130 1.106004 1.166765 11 6 0 2.490760 -0.662216 -0.359490 12 1 0 3.409383 -1.256502 -0.258772 13 1 0 1.568433 -1.253794 -0.460329 14 6 0 2.490227 0.663852 -0.359060 15 1 0 1.567419 1.254752 -0.459508 16 1 0 3.408371 1.258810 -0.257958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449590 0.000000 3 H 1.105298 2.156948 0.000000 4 H 2.156948 1.105299 2.366698 0.000000 5 C 1.335240 2.478069 2.114906 3.404103 0.000000 6 H 2.130115 3.474335 2.465456 4.286998 1.097714 7 H 2.142811 2.792449 3.115306 3.865189 1.098150 8 C 2.478070 1.335241 3.404106 2.114906 3.006341 9 H 3.474336 2.130115 4.287000 2.465455 4.102332 10 H 2.792454 2.142813 3.865193 3.115307 2.802723 11 C 4.222201 4.443834 5.043029 5.344524 3.586812 12 H 5.164160 5.505711 5.940328 6.421267 4.369945 13 H 3.349974 3.854531 4.088933 4.759300 2.651822 14 C 4.443916 4.221915 5.345125 5.042355 4.104910 15 H 3.854485 3.349540 4.759827 4.088225 3.817163 16 H 5.505734 5.163824 6.421847 5.939640 5.162883 6 7 8 9 10 6 H 0.000000 7 H 1.851537 0.000000 8 C 4.102333 2.802716 0.000000 9 H 5.197067 3.863006 1.097714 0.000000 10 H 3.863015 2.211760 1.098150 1.851536 0.000000 11 C 4.023724 3.032819 4.105269 4.804251 3.483923 12 H 4.607305 3.783775 5.163326 5.856455 4.459618 13 H 2.992191 2.329444 3.817707 4.689282 3.313638 14 C 4.804219 3.482629 3.586791 4.023390 3.033569 15 H 4.689074 3.312151 2.651484 2.991556 2.329728 16 H 5.856335 4.458250 4.369794 4.606841 3.784270 11 12 13 14 15 11 C 0.000000 12 H 1.098721 0.000000 13 H 1.100373 1.851953 0.000000 14 C 1.326068 2.131353 2.130100 0.000000 15 H 2.130101 3.120821 2.508547 1.100376 0.000000 16 H 2.131351 2.515312 3.120818 1.098720 1.851957 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): 4.3793342 1.7001462 1.3054031 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 130.0789209153 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) = 0.747602815858E-01 A.U. after 10 cycles Convg = 0.9879D-08 -V/T = 1.0035 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=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.84D-02 Max=2.74D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.73D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=2.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.63D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.57D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.87D-07 Max=2.93D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.82D-08 Max=3.40D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.98D-09 Max=3.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.57 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 -0.000098989 -0.000014344 -0.000022073 2 6 -0.000098403 0.000014645 -0.000022567 3 1 0.000007814 0.000003616 -0.000000516 4 1 0.000008285 -0.000003756 -0.000000419 5 6 -0.000191729 0.000017851 0.000055190 6 1 -0.000014840 0.000000975 0.000005042 7 1 -0.000031263 -0.000002836 0.000002134 8 6 -0.000191785 -0.000018177 0.000055327 9 1 -0.000014740 -0.000001009 0.000005008 10 1 -0.000031728 0.000002954 0.000001978 11 6 0.000283823 -0.000299555 -0.000032758 12 1 -0.000346802 0.000173735 -0.000119105 13 1 0.000391929 0.000171454 0.000112017 14 6 0.000282488 0.000299629 -0.000032242 15 1 0.000392339 -0.000171712 0.000112049 16 1 -0.000346397 -0.000173469 -0.000119066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392339 RMS 0.000155875 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.726143 -0.725418 -0.167100 2 6 0 -1.726471 0.724173 -0.167505 3 1 0 -2.505078 -1.184326 -0.802949 4 1 0 -2.505163 1.182371 -0.804165 5 6 0 -0.883610 -1.503412 0.516772 6 1 0 -0.936923 -2.598800 0.469251 7 1 0 -0.092263 -1.105745 1.166024 8 6 0 -0.884812 1.502935 0.516568 9 1 0 -0.938599 2.598271 0.468404 10 1 0 -0.093787 1.105995 1.166656 11 6 0 2.489904 -0.662216 -0.359147 12 1 0 3.408327 -1.256486 -0.262713 13 1 0 1.567820 -1.253821 -0.455838 14 6 0 2.489371 0.663851 -0.358718 15 1 0 1.566807 1.254775 -0.455017 16 1 0 3.407316 1.258797 -0.261899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449590 0.000000 3 H 1.105279 2.156938 0.000000 4 H 2.156938 1.105279 2.366697 0.000000 5 C 1.335222 2.478061 2.114861 3.404077 0.000000 6 H 2.130110 3.474333 2.465429 4.286982 1.097713 7 H 2.142762 2.792407 3.115238 3.865126 1.098134 8 C 2.478062 1.335222 3.404079 2.114860 3.006347 9 H 3.474334 2.130110 4.286985 2.465427 4.102337 10 H 2.792411 2.142763 3.865131 3.115237 2.802709 11 C 4.220892 4.442592 5.041766 5.343335 3.585449 12 H 5.162747 5.504382 5.938469 6.419545 4.369129 13 H 3.348547 3.853304 4.088253 4.758734 2.649108 14 C 4.442673 4.220608 5.343933 5.041097 4.103720 15 H 3.853256 3.348117 4.759256 4.087553 3.815301 16 H 5.504407 5.162413 6.420124 5.937786 5.162187 6 7 8 9 10 6 H 0.000000 7 H 1.851528 0.000000 8 C 4.102338 2.802701 0.000000 9 H 5.197071 3.862990 1.097713 0.000000 10 H 3.862998 2.211740 1.098133 1.851526 0.000000 11 C 4.022406 3.031575 4.104078 4.803149 3.482830 12 H 4.606384 3.783932 5.162627 5.855719 4.459732 13 H 2.989732 2.325561 3.815845 4.687747 3.310914 14 C 4.803115 3.481543 3.585428 4.022075 3.032320 15 H 4.687535 3.309432 2.648773 2.989105 2.325840 16 H 5.855600 4.458371 4.368979 4.605921 3.784421 11 12 13 14 15 11 C 0.000000 12 H 1.098161 0.000000 13 H 1.099811 1.850614 0.000000 14 C 1.326067 2.131054 2.129825 0.000000 15 H 2.129825 3.120034 2.508597 1.099813 0.000000 16 H 2.131054 2.515284 3.120033 1.098161 1.850617 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): 4.3797067 1.7012739 1.3060330 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 130.0929815944 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) = 0.747587784104E-01 A.U. after 9 cycles Convg = 0.3900D-08 -V/T = 1.0035 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 Calling FoFJK, ICntrl= 2127 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 -0.000108846 -0.000000128 -0.000032154 2 6 -0.000108313 0.000000127 -0.000032703 3 1 -0.000002284 -0.000000062 -0.000010893 4 1 -0.000002117 0.000000066 -0.000011067 5 6 -0.000192620 0.000001633 0.000072354 6 1 -0.000015411 0.000000132 0.000005470 7 1 -0.000023519 0.000000219 0.000014734 8 6 -0.000192698 -0.000001706 0.000072496 9 1 -0.000015341 -0.000000137 0.000005401 10 1 -0.000023654 -0.000000229 0.000014881 11 6 0.000293938 -0.000005632 -0.000042017 12 1 0.000023997 0.000003395 -0.000073140 13 1 0.000024948 0.000003420 0.000065594 14 6 0.000293200 0.000005707 -0.000041555 15 1 0.000024836 -0.000003539 0.000065666 16 1 0.000023884 -0.000003263 -0.000073067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293938 RMS 0.000080416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000674 Magnitude of corrector gradient = 0.0005629247 Magnitude of analytic gradient = 0.0005571401 Magnitude of difference = 0.0000222426 Angle between gradients (degrees)= 2.1975 Pt 58 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24903 NET REACTION COORDINATE UP TO THIS POINT = 14.46378 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 2 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 -1.731597 -0.725420 -0.168807 2 6 0 -1.731898 0.724175 -0.169242 3 1 0 -2.506290 -1.184379 -0.809846 4 1 0 -2.506274 1.182427 -0.811171 5 6 0 -0.893416 -1.503331 0.520555 6 1 0 -0.946215 -2.598723 0.472602 7 1 0 -0.106625 -1.105599 1.175311 8 6 0 -0.894622 1.502850 0.520359 9 1 0 -0.947849 2.598191 0.471714 10 1 0 -0.108229 1.105843 1.176033 11 6 0 2.504773 -0.662210 -0.361326 12 1 0 3.428252 -1.256546 -0.305662 13 1 0 1.577505 -1.253708 -0.417436 14 6 0 2.504203 0.663850 -0.360873 15 1 0 1.576421 1.254589 -0.416570 16 1 0 3.427170 1.258938 -0.304804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449595 0.000000 3 H 1.105316 2.156997 0.000000 4 H 2.156997 1.105317 2.366807 0.000000 5 C 1.335258 2.478034 2.114961 3.404130 0.000000 6 H 2.130139 3.474322 2.465537 4.287068 1.097712 7 H 2.142831 2.792384 3.115356 3.865164 1.098151 8 C 2.478036 1.335258 3.404132 2.114962 3.006181 9 H 3.474323 2.130139 4.287070 2.465536 4.102173 10 H 2.792390 2.142833 3.865168 3.115359 2.802491 11 C 4.241214 4.461876 5.058120 5.358698 3.610110 12 H 5.188918 5.528925 5.956358 6.436050 4.406854 13 H 3.360217 3.863388 4.103190 4.771481 2.654730 14 C 4.461946 4.240862 5.359344 5.057329 4.125216 15 H 3.863264 3.359685 4.771976 4.102355 3.818956 16 H 5.528929 5.188481 6.436678 5.955504 5.194114 6 7 8 9 10 6 H 0.000000 7 H 1.851521 0.000000 8 C 4.102175 2.802482 0.000000 9 H 5.196914 3.862740 1.097712 0.000000 10 H 3.862751 2.211442 1.098151 1.851521 0.000000 11 C 4.044111 3.062229 4.125620 4.821283 3.509596 12 H 4.641454 3.835548 5.194595 5.883330 4.503666 13 H 2.995061 2.322729 3.819618 4.690962 3.308825 14 C 4.821249 3.508166 3.610056 4.043703 3.063044 15 H 4.690664 3.307146 2.654341 2.994370 2.323049 16 H 5.883231 4.502165 4.406617 4.640837 3.836061 11 12 13 14 15 11 C 0.000000 12 H 1.099613 0.000000 13 H 1.101293 1.854122 0.000000 14 C 1.326060 2.131862 2.130492 0.000000 15 H 2.130495 3.122079 2.508297 1.101297 0.000000 16 H 2.131859 2.515485 3.122074 1.099611 1.854126 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): 4.3755773 1.6829285 1.2956058 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 129.9348696121 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) = 0.747142547419E-01 A.U. after 10 cycles Convg = 0.9768D-08 -V/T = 1.0035 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=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.84D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.90D-03 Max=2.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=2.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.58D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.84D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.79D-08 Max=3.37D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.97D-09 Max=3.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.64 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 -0.000069165 -0.000027444 -0.000019204 2 6 -0.000068451 0.000028061 -0.000019703 3 1 0.000021469 0.000007268 0.000006874 4 1 0.000022273 -0.000007560 0.000007253 5 6 -0.000190396 0.000033742 0.000059411 6 1 -0.000013649 0.000001675 0.000005781 7 1 -0.000042639 -0.000006487 -0.000007384 8 6 -0.000190419 -0.000034316 0.000059572 9 1 -0.000013510 -0.000001752 0.000005786 10 1 -0.000043481 0.000006753 -0.000007877 11 6 0.000262806 -0.000768551 -0.000037634 12 1 -0.000953125 0.000447743 -0.000123658 13 1 0.000984405 0.000436500 0.000115721 14 6 0.000260196 0.000768607 -0.000036657 15 1 0.000985603 -0.000436719 0.000115543 16 1 -0.000951919 -0.000447522 -0.000123824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985603 RMS 0.000353983 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 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: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 14.71310 # OF POINTS ALONG THE PATH = 59 # 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 -1.737208 -0.725421 -0.170560 2 6 0 -1.737464 0.724177 -0.171041 3 1 0 -2.507224 -1.184425 -0.817147 4 1 0 -2.507050 1.182480 -0.818637 5 6 0 -0.904108 -1.503257 0.524994 6 1 0 -0.956735 -2.598655 0.476979 7 1 0 -0.121935 -1.105503 1.185165 8 6 0 -0.905318 1.502770 0.524810 9 1 0 -0.958301 2.598118 0.476029 10 1 0 -0.123662 1.105737 1.186025 11 6 0 2.520681 -0.662209 -0.364127 12 1 0 3.444436 -1.256612 -0.343300 13 1 0 1.592906 -1.253521 -0.385408 14 6 0 2.520054 0.663853 -0.363638 15 1 0 1.591716 1.254302 -0.384475 16 1 0 3.443247 1.259111 -0.342374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449597 0.000000 3 H 1.105298 2.157022 0.000000 4 H 2.157023 1.105300 2.366906 0.000000 5 C 1.335246 2.477984 2.114942 3.404108 0.000000 6 H 2.130130 3.474288 2.465527 4.287083 1.097713 7 H 2.142792 2.792303 3.115298 3.865083 1.098101 8 C 2.477986 1.335246 3.404111 2.114943 3.006027 9 H 3.474289 2.130129 4.287085 2.465525 4.102025 10 H 2.792310 2.142795 3.865089 3.115301 2.802304 11 C 4.262756 4.482315 5.075211 5.374714 3.636905 12 H 5.211664 5.550251 5.970930 6.449443 4.441239 13 H 3.378567 3.879254 4.123378 4.788678 2.669510 14 C 4.482370 4.262299 5.375438 5.074227 4.148604 15 H 3.879021 3.377873 4.789145 4.122322 3.828890 16 H 5.550225 5.211072 6.450146 5.969819 5.223265 6 7 8 9 10 6 H 0.000000 7 H 1.851464 0.000000 8 C 4.102027 2.802294 0.000000 9 H 5.196773 3.862537 1.097713 0.000000 10 H 3.862548 2.211242 1.098101 1.851463 0.000000 11 C 4.068133 3.095196 4.149074 4.841375 3.538525 12 H 4.673783 3.883046 5.223808 5.908836 4.544321 13 H 3.008948 2.330084 3.829721 4.699559 3.313927 14 C 4.841349 3.536880 3.636797 4.067601 3.096119 15 H 4.699147 3.311956 2.669028 3.008138 2.330464 16 H 5.908768 4.542609 4.440877 4.672938 3.883602 11 12 13 14 15 11 C 0.000000 12 H 1.098668 0.000000 13 H 1.100395 1.852011 0.000000 14 C 1.326062 2.131451 2.129882 0.000000 15 H 2.129884 3.120731 2.507824 1.100398 0.000000 16 H 2.131448 2.515724 3.120726 1.098667 1.852016 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): 4.3699379 1.6636990 1.2847113 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 129.7731086424 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) = 0.746657666769E-01 A.U. after 11 cycles Convg = 0.2801D-08 -V/T = 1.0035 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=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.83D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.78D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.41D-04 Max=2.55D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.62D-05 Max=2.48D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.74D-06 Max=2.58D-05 LinEq1: Iter= 6 NonCon= 39 RMS=4.85D-07 Max=3.01D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.77D-08 Max=3.32D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.95D-09 Max=3.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.63 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 -0.000058312 -0.000018308 -0.000013196 2 6 -0.000057553 0.000018880 -0.000013738 3 1 0.000011620 0.000004358 0.000004248 4 1 0.000012377 -0.000004619 0.000004531 5 6 -0.000140002 0.000021280 0.000032133 6 1 -0.000010588 0.000001080 0.000003496 7 1 -0.000026410 -0.000003065 -0.000002987 8 6 -0.000140021 -0.000021802 0.000032251 9 1 -0.000010440 -0.000001118 0.000003467 10 1 -0.000027155 0.000003277 -0.000003340 11 6 0.000192760 -0.000284941 -0.000018646 12 1 -0.000346421 0.000165726 -0.000071643 13 1 0.000377154 0.000163091 0.000066545 14 6 0.000191196 0.000284982 -0.000018056 15 1 0.000377694 -0.000163457 0.000066556 16 1 -0.000345898 -0.000165363 -0.000071620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377694 RMS 0.000139989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.736617 -0.725421 -0.170754 2 6 0 -1.736875 0.724177 -0.171231 3 1 0 -2.506603 -1.184425 -0.817337 4 1 0 -2.506439 1.182480 -0.818813 5 6 0 -0.903470 -1.503259 0.524697 6 1 0 -0.955972 -2.598656 0.476552 7 1 0 -0.121442 -1.105487 1.184997 8 6 0 -0.904680 1.502774 0.524511 9 1 0 -0.957542 2.598120 0.475607 10 1 0 -0.123160 1.105722 1.185845 11 6 0 2.519491 -0.662209 -0.363637 12 1 0 3.442752 -1.256593 -0.348707 13 1 0 1.592256 -1.253567 -0.379193 14 6 0 2.518866 0.663851 -0.363150 15 1 0 1.591068 1.254342 -0.378263 16 1 0 3.441565 1.259094 -0.347783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449598 0.000000 3 H 1.105275 2.157011 0.000000 4 H 2.157010 1.105275 2.366906 0.000000 5 C 1.335222 2.477973 2.114886 3.404075 0.000000 6 H 2.130123 3.474285 2.465492 4.287063 1.097711 7 H 2.142732 2.792248 3.115215 3.865005 1.098083 8 C 2.477976 1.335222 3.404078 2.114886 3.006033 9 H 3.474286 2.130122 4.287067 2.465490 4.102029 10 H 2.792255 2.142733 3.865011 3.115215 2.802281 11 C 4.260945 4.480596 5.073477 5.373085 3.634992 12 H 5.209575 5.548287 5.968219 6.446934 4.439969 13 H 3.376948 3.877864 4.122789 4.788203 2.666086 14 C 4.480650 4.260493 5.373801 5.072504 4.146929 15 H 3.877629 3.376262 4.788662 4.121749 3.826542 16 H 5.548262 5.208988 6.447633 5.967118 5.222179 6 7 8 9 10 6 H 0.000000 7 H 1.851456 0.000000 8 C 4.102031 2.802272 0.000000 9 H 5.196777 3.862513 1.097711 0.000000 10 H 3.862524 2.211210 1.098082 1.851454 0.000000 11 C 4.066275 3.093427 4.147397 4.839818 3.536959 12 H 4.672361 3.883112 5.222717 5.907698 4.544349 13 H 3.005833 2.324947 3.827372 4.697621 3.310323 14 C 4.839788 3.535327 3.634886 4.065750 3.094339 15 H 4.697204 3.308363 2.665610 3.005037 2.325317 16 H 5.907631 4.542651 4.439608 4.671521 3.883659 11 12 13 14 15 11 C 0.000000 12 H 1.098147 0.000000 13 H 1.099869 1.850750 0.000000 14 C 1.326060 2.131168 2.129637 0.000000 15 H 2.129636 3.120000 2.507909 1.099871 0.000000 16 H 2.131168 2.515688 3.119999 1.098146 1.850754 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): 4.3703341 1.6652076 1.2855748 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 129.7906477825 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) = 0.746640237158E-01 A.U. after 9 cycles Convg = 0.6431D-08 -V/T = 1.0035 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 Calling FoFJK, ICntrl= 2127 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 -0.000070790 -0.000000214 -0.000027100 2 6 -0.000070119 0.000000249 -0.000027761 3 1 -0.000000380 0.000000002 -0.000008550 4 1 -0.000000174 0.000000005 -0.000008751 5 6 -0.000139620 0.000001132 0.000055376 6 1 -0.000011272 0.000000094 0.000004332 7 1 -0.000017531 0.000000104 0.000011124 8 6 -0.000139661 -0.000001199 0.000055528 9 1 -0.000011182 -0.000000099 0.000004251 10 1 -0.000017691 -0.000000113 0.000011291 11 6 0.000205806 -0.000011799 -0.000029736 12 1 0.000002350 0.000007084 -0.000057028 13 1 0.000031620 0.000006762 0.000051549 14 6 0.000204931 0.000011833 -0.000029208 15 1 0.000031491 -0.000006890 0.000051630 16 1 0.000002223 -0.000006951 -0.000056946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205806 RMS 0.000057423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001406 Magnitude of corrector gradient = 0.0004061012 Magnitude of analytic gradient = 0.0003978394 Magnitude of difference = 0.0000423563 Angle between gradients (degrees)= 5.9243 Pt 60 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24862 NET REACTION COORDINATE UP TO THIS POINT = 14.96173 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 2 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 -1.741335 -0.725421 -0.172791 2 6 0 -1.741547 0.724180 -0.173314 3 1 0 -2.506552 -1.184471 -0.825058 4 1 0 -2.506227 1.182535 -0.826704 5 6 0 -0.913205 -1.503188 0.528795 6 1 0 -0.965276 -2.598589 0.480308 7 1 0 -0.136141 -1.105364 1.194944 8 6 0 -0.914418 1.502698 0.528619 9 1 0 -0.966774 2.598049 0.479298 10 1 0 -0.137983 1.105590 1.195932 11 6 0 2.533607 -0.662205 -0.365818 12 1 0 3.458394 -1.256645 -0.393972 13 1 0 1.604696 -1.253468 -0.338527 14 6 0 2.532923 0.663849 -0.365294 15 1 0 1.603397 1.254133 -0.337528 16 1 0 3.457095 1.259261 -0.392979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449602 0.000000 3 H 1.105322 2.157070 0.000000 4 H 2.157072 1.105324 2.367007 0.000000 5 C 1.335269 2.477958 2.115006 3.404144 0.000000 6 H 2.130156 3.474280 2.465612 4.287157 1.097710 7 H 2.142827 2.792256 3.115368 3.865081 1.098111 8 C 2.477960 1.335270 3.404147 2.115009 3.005886 9 H 3.474280 2.130156 4.287158 2.465611 4.101885 10 H 2.792265 2.142831 3.865087 3.115374 2.802100 11 C 4.279765 4.498452 5.087914 5.386595 3.658975 12 H 5.231472 5.568819 5.980938 6.458603 4.474724 13 H 3.391494 3.890467 4.140511 4.803344 2.674778 14 C 4.498490 4.279204 5.387390 5.086743 4.167882 15 H 3.890116 3.390644 4.803764 4.139254 3.832312 16 H 5.568763 5.230721 6.459381 5.979566 5.251696 6 7 8 9 10 6 H 0.000000 7 H 1.851457 0.000000 8 C 4.101888 2.802087 0.000000 9 H 5.196639 3.862301 1.097710 0.000000 10 H 3.862315 2.210955 1.098112 1.851457 0.000000 11 C 4.087505 3.124087 4.168417 4.857587 3.563924 12 H 4.704682 3.932965 5.252297 5.933244 4.587142 13 H 3.014067 2.324647 3.833318 4.702710 3.310083 14 C 4.857565 3.562072 3.658812 4.086850 3.125108 15 H 4.702170 3.307822 2.674207 3.013154 2.325073 16 H 5.933212 4.585225 4.474229 4.703598 3.933553 11 12 13 14 15 11 C 0.000000 12 H 1.099719 0.000000 13 H 1.101459 1.854529 0.000000 14 C 1.326054 2.132045 2.130358 0.000000 15 H 2.130362 3.122212 2.507601 1.101465 0.000000 16 H 2.132041 2.515907 3.122203 1.099716 1.854534 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): 4.3645320 1.6483050 1.2760147 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 129.6371095094 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) = 0.746356111922E-01 A.U. after 11 cycles Convg = 0.3319D-08 -V/T = 1.0035 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=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.82D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.89D-03 Max=2.80D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.41D-04 Max=2.55D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.63D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.74D-06 Max=2.59D-05 LinEq1: Iter= 6 NonCon= 39 RMS=4.89D-07 Max=3.05D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.75D-08 Max=3.28D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.94D-09 Max=3.20D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.70 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 -0.000028678 -0.000036037 -0.000004045 2 6 -0.000027694 0.000037139 -0.000004600 3 1 0.000027700 0.000009089 0.000015438 4 1 0.000029028 -0.000009622 0.000016217 5 6 -0.000139930 0.000042335 0.000030827 6 1 -0.000009348 0.000002288 0.000004098 7 1 -0.000040227 -0.000007739 -0.000016629 8 6 -0.000139895 -0.000043289 0.000031003 9 1 -0.000009126 -0.000002401 0.000004131 10 1 -0.000041610 0.000008212 -0.000017569 11 6 0.000175625 -0.000836035 -0.000025361 12 1 -0.001054636 0.000488437 -0.000012900 13 1 0.001068946 0.000473980 0.000008511 14 6 0.000172178 0.000836064 -0.000024050 15 1 0.001070616 -0.000474251 0.000008159 16 1 -0.001052948 -0.000488170 -0.000013230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070616 RMS 0.000380570 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.741179 -0.725421 -0.172688 2 6 0 -1.741386 0.724180 -0.173215 3 1 0 -2.506515 -1.184468 -0.824734 4 1 0 -2.506172 1.182532 -0.826395 5 6 0 -0.912948 -1.503193 0.528683 6 1 0 -0.965057 -2.598594 0.480235 7 1 0 -0.135724 -1.105371 1.194565 8 6 0 -0.914160 1.502703 0.528508 9 1 0 -0.966547 2.598054 0.479220 10 1 0 -0.137578 1.105596 1.195563 11 6 0 2.533202 -0.662206 -0.365798 12 1 0 3.456045 -1.256614 -0.395564 13 1 0 1.606243 -1.253478 -0.336951 14 6 0 2.532511 0.663850 -0.365271 15 1 0 1.604930 1.254130 -0.335945 16 1 0 3.454733 1.259243 -0.394565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449601 0.000000 3 H 1.105273 2.157044 0.000000 4 H 2.157043 1.105273 2.367001 0.000000 5 C 1.335221 2.477935 2.114894 3.404074 0.000000 6 H 2.130130 3.474264 2.465520 4.287101 1.097710 7 H 2.142715 2.792173 3.115201 3.864946 1.098062 8 C 2.477937 1.335222 3.404078 2.114893 3.005896 9 H 3.474266 2.130129 4.287105 2.465518 4.101895 10 H 2.792181 2.142717 3.864953 3.115201 2.802090 11 C 4.279209 4.497917 5.087448 5.386140 3.658320 12 H 5.229052 5.566532 5.978421 6.456244 4.472486 13 H 3.392796 3.891601 4.142158 4.804754 2.675444 14 C 4.497954 4.278635 5.386944 5.086255 4.167303 15 H 3.891237 3.391926 4.805170 4.140873 3.832769 16 H 5.566474 5.228283 6.457031 5.977019 5.249770 6 7 8 9 10 6 H 0.000000 7 H 1.851425 0.000000 8 C 4.101897 2.802079 0.000000 9 H 5.196648 3.862297 1.097710 0.000000 10 H 3.862311 2.210968 1.098060 1.851423 0.000000 11 C 4.086953 3.123186 4.167844 4.857118 3.563151 12 H 4.702561 3.930927 5.250374 5.931528 4.585395 13 H 3.014749 2.324203 3.833795 4.703156 3.309795 14 C 4.857098 3.561279 3.658149 4.086283 3.124214 15 H 4.702602 3.307503 2.674861 3.013821 2.324632 16 H 5.931503 4.583461 4.471975 4.701449 3.931515 11 12 13 14 15 11 C 0.000000 12 H 1.098110 0.000000 13 H 1.099858 1.850733 0.000000 14 C 1.326057 2.131201 2.129536 0.000000 15 H 2.129536 3.119938 2.507609 1.099862 0.000000 16 H 2.131201 2.515858 3.119937 1.098110 1.850739 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): 4.3648014 1.6488712 1.2763286 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 129.6499405024 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) = 0.746279639393E-01 A.U. after 9 cycles Convg = 0.3656D-08 -V/T = 1.0035 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 Calling FoFJK, ICntrl= 2127 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 -0.000054483 -0.000000060 -0.000023707 2 6 -0.000053719 0.000000105 -0.000024447 3 1 0.000000272 -0.000000011 -0.000007514 4 1 0.000000493 0.000000024 -0.000007738 5 6 -0.000116585 0.000000709 0.000049736 6 1 -0.000009577 0.000000054 0.000004041 7 1 -0.000014631 0.000000045 0.000009610 8 6 -0.000116595 -0.000000776 0.000049901 9 1 -0.000009477 -0.000000058 0.000003956 10 1 -0.000014794 -0.000000058 0.000009794 11 6 0.000167249 0.000002803 -0.000027341 12 1 0.000012645 -0.000001151 -0.000043263 13 1 0.000015278 -0.000001046 0.000038420 14 6 0.000166341 -0.000002779 -0.000026793 15 1 0.000015109 0.000000898 0.000038513 16 1 0.000012476 0.000001302 -0.000043168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167249 RMS 0.000046707 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000038 Magnitude of corrector gradient = 0.0003249721 Magnitude of analytic gradient = 0.0003235977 Magnitude of difference = 0.0000071477 Angle between gradients (degrees)= 1.2393 Pt 61 Step number 2 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.742043 -0.725420 -0.172734 2 6 0 -1.742236 0.724180 -0.173275 3 1 0 -2.507503 -1.184464 -0.824627 4 1 0 -2.507116 1.182532 -0.826335 5 6 0 -0.913838 -1.503197 0.528653 6 1 0 -0.966167 -2.598599 0.480433 7 1 0 -0.136299 -1.105404 1.194167 8 6 0 -0.915047 1.502706 0.528481 9 1 0 -0.967633 2.598057 0.479398 10 1 0 -0.138183 1.105625 1.195205 11 6 0 2.534882 -0.662206 -0.365742 12 1 0 3.457433 -1.256651 -0.388822 13 1 0 1.608162 -1.253443 -0.343420 14 6 0 2.534177 0.663851 -0.365207 15 1 0 1.606824 1.254081 -0.342400 16 1 0 3.456095 1.259294 -0.387809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449600 0.000000 3 H 1.105267 2.157038 0.000000 4 H 2.157038 1.105267 2.366997 0.000000 5 C 1.335217 2.477933 2.114881 3.404066 0.000000 6 H 2.130120 3.474259 2.465497 4.287087 1.097711 7 H 2.142713 2.792187 3.115186 3.864952 1.098051 8 C 2.477936 1.335217 3.404070 2.114881 3.005903 9 H 3.474261 2.130120 4.287091 2.465494 4.101903 10 H 2.792195 2.142715 3.864959 3.115186 2.802122 11 C 4.281744 4.500316 5.090086 5.388594 3.660721 12 H 5.231008 5.568366 5.981270 6.458860 4.473316 13 H 3.395853 3.894241 4.144275 4.806527 2.680182 14 C 4.500353 4.281143 5.389422 5.088841 4.169399 15 H 3.893857 3.394938 4.806946 4.142924 3.836020 16 H 5.568302 5.230203 6.459664 5.979806 5.250483 6 7 8 9 10 6 H 0.000000 7 H 1.851413 0.000000 8 C 4.101905 2.802110 0.000000 9 H 5.196657 3.862336 1.097711 0.000000 10 H 3.862349 2.211030 1.098050 1.851410 0.000000 11 C 4.089373 3.124892 4.169951 4.859135 3.564696 12 H 4.703686 3.929839 5.251102 5.932435 4.584533 13 H 3.019164 2.330072 3.837076 4.705933 3.313954 14 C 4.859125 3.562773 3.660533 4.088666 3.125949 15 H 4.705367 3.311599 2.679568 3.018187 2.330519 16 H 5.932418 4.582547 4.472776 4.702521 3.930443 11 12 13 14 15 11 C 0.000000 12 H 1.097723 0.000000 13 H 1.099486 1.849830 0.000000 14 C 1.326057 2.131029 2.129318 0.000000 15 H 2.129318 3.119404 2.507525 1.099489 0.000000 16 H 2.131029 2.515945 3.119403 1.097723 1.849836 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): 4.3647903 1.6469632 1.2751835 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 129.6335849361 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) = 0.746288413943E-01 A.U. after 10 cycles Convg = 0.1292D-08 -V/T = 1.0035 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 Calling FoFJK, ICntrl= 2127 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 -0.000058953 0.000002924 -0.000018625 2 6 -0.000058201 -0.000002830 -0.000019366 3 1 -0.000004328 -0.000001031 -0.000008394 4 1 -0.000004041 0.000001016 -0.000008602 5 6 -0.000097128 -0.000003321 0.000033149 6 1 -0.000008844 -0.000000260 0.000002606 7 1 -0.000009567 0.000001423 0.000011453 8 6 -0.000097124 0.000003208 0.000033301 9 1 -0.000008731 0.000000269 0.000002512 10 1 -0.000009778 -0.000001426 0.000011634 11 6 0.000145086 0.000197589 -0.000015811 12 1 0.000269736 -0.000116390 -0.000056216 13 1 -0.000235809 -0.000110988 0.000051808 14 6 0.000144480 -0.000197555 -0.000015448 15 1 -0.000236154 0.000110606 0.000052012 16 1 0.000269356 0.000116765 -0.000056011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269736 RMS 0.000098963 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006016 Magnitude of corrector gradient = 0.0002606820 Magnitude of analytic gradient = 0.0006856323 Magnitude of difference = 0.0006188085 Angle between gradients (degrees)= 64.2813 Pt 61 Step number 3 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.741202 -0.725421 -0.172601 2 6 0 -1.741407 0.724180 -0.173130 3 1 0 -2.506731 -1.184465 -0.824428 4 1 0 -2.506384 1.182530 -0.826093 5 6 0 -0.912756 -1.503198 0.528510 6 1 0 -0.964863 -2.598599 0.480050 7 1 0 -0.135366 -1.105377 1.194209 8 6 0 -0.913966 1.502709 0.528335 9 1 0 -0.966349 2.598059 0.479033 10 1 0 -0.137223 1.105602 1.195212 11 6 0 2.533032 -0.662205 -0.365704 12 1 0 3.456317 -1.256624 -0.396013 13 1 0 1.605655 -1.253508 -0.336354 14 6 0 2.532337 0.663849 -0.365177 15 1 0 1.604336 1.254154 -0.335347 16 1 0 3.454999 1.259259 -0.395013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449601 0.000000 3 H 1.105276 2.157043 0.000000 4 H 2.157042 1.105276 2.366996 0.000000 5 C 1.335222 2.477938 2.114897 3.404077 0.000000 6 H 2.130130 3.474266 2.465521 4.287101 1.097710 7 H 2.142720 2.792179 3.115208 3.864954 1.098067 8 C 2.477941 1.335222 3.404081 2.114896 3.005907 9 H 3.474268 2.130130 4.287105 2.465518 4.101906 10 H 2.792187 2.142721 3.864961 3.115208 2.802103 11 C 4.279061 4.497775 5.087474 5.386159 3.657915 12 H 5.229369 5.566831 5.978854 6.456644 4.472621 13 H 3.392219 3.891108 4.141824 4.804476 2.674459 14 C 4.497810 4.278483 5.386964 5.086274 4.166946 15 H 3.890736 3.391340 4.804887 4.140529 3.832100 16 H 5.566770 5.228592 6.457431 5.977441 5.249890 6 7 8 9 10 6 H 0.000000 7 H 1.851432 0.000000 8 C 4.101908 2.802092 0.000000 9 H 5.196658 3.862311 1.097710 0.000000 10 H 3.862325 2.210980 1.098066 1.851429 0.000000 11 C 4.086587 3.122512 4.167487 4.856806 3.562564 12 H 4.702682 3.930887 5.250497 5.931632 4.585372 13 H 3.013860 2.322869 3.833133 4.702619 3.308885 14 C 4.856788 3.560686 3.657739 4.085910 3.123541 15 H 4.702059 3.306584 2.673869 3.012925 2.323297 16 H 5.931609 4.583433 4.472102 4.701559 3.931473 11 12 13 14 15 11 C 0.000000 12 H 1.098503 0.000000 13 H 1.100240 1.851626 0.000000 14 C 1.326054 2.131410 2.129748 0.000000 15 H 2.129748 3.120500 2.507662 1.100243 0.000000 16 H 2.131409 2.515884 3.120499 1.098503 1.851631 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): 4.3650894 1.6490665 1.2764171 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 129.6505479732 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) = 0.746285634021E-01 A.U. after 10 cycles Convg = 0.2020D-08 -V/T = 1.0035 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 Calling FoFJK, ICntrl= 2127 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 -0.000054689 -0.000001171 -0.000024858 2 6 -0.000053948 0.000001155 -0.000025638 3 1 0.000002024 0.000000535 -0.000006910 4 1 0.000002179 -0.000000491 -0.000007196 5 6 -0.000118632 0.000002575 0.000053804 6 1 -0.000009234 0.000000259 0.000004181 7 1 -0.000017415 -0.000000876 0.000008177 8 6 -0.000118618 -0.000002583 0.000054013 9 1 -0.000009136 -0.000000282 0.000004090 10 1 -0.000017535 0.000000853 0.000008405 11 6 0.000177192 -0.000204615 -0.000030498 12 1 -0.000246251 0.000120748 -0.000033435 13 1 0.000267195 0.000114670 0.000029534 14 6 0.000175762 0.000204627 -0.000029729 15 1 0.000267255 -0.000114593 0.000029518 16 1 -0.000246150 -0.000120811 -0.000033456 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267255 RMS 0.000103435 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000010550 Magnitude of corrector gradient = 0.0003584084 Magnitude of analytic gradient = 0.0007166155 Magnitude of difference = 0.0006394097 Angle between gradients (degrees)= 63.0072 Pt 61 Step number 4 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.741531 -0.725420 -0.172762 2 6 0 -1.741731 0.724180 -0.173297 3 1 0 -2.506793 -1.184466 -0.824899 4 1 0 -2.506428 1.182532 -0.826583 5 6 0 -0.913463 -1.503196 0.528799 6 1 0 -0.965677 -2.598598 0.480458 7 1 0 -0.136208 -1.105392 1.194654 8 6 0 -0.914673 1.502706 0.528626 9 1 0 -0.967155 2.598057 0.479433 10 1 0 -0.138077 1.105616 1.195672 11 6 0 2.534048 -0.662206 -0.365850 12 1 0 3.456744 -1.256639 -0.391905 13 1 0 1.607200 -1.253459 -0.340612 14 6 0 2.533349 0.663850 -0.365319 15 1 0 1.605873 1.254102 -0.339600 16 1 0 3.455418 1.259276 -0.390899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449600 0.000000 3 H 1.105274 2.157043 0.000000 4 H 2.157042 1.105274 2.366998 0.000000 5 C 1.335223 2.477937 2.114897 3.404076 0.000000 6 H 2.130127 3.474264 2.465515 4.287098 1.097710 7 H 2.142724 2.792190 3.115208 3.864963 1.098060 8 C 2.477939 1.335223 3.404080 2.114896 3.005902 9 H 3.474265 2.130126 4.287102 2.465512 4.101902 10 H 2.792198 2.142726 3.864970 3.115208 2.802114 11 C 4.280404 4.499048 5.088572 5.387183 3.659644 12 H 5.229941 5.567367 5.979671 6.457393 4.472940 13 H 3.394259 3.892864 4.142974 4.805430 2.678057 14 C 4.499083 4.279815 5.387998 5.087352 4.168459 15 H 3.892487 3.393365 4.805845 4.141654 3.834562 16 H 5.567304 5.229152 6.458187 5.978237 5.250163 6 7 8 9 10 6 H 0.000000 7 H 1.851421 0.000000 8 C 4.101904 2.802102 0.000000 9 H 5.196655 3.862324 1.097711 0.000000 10 H 3.862337 2.211009 1.098059 1.851418 0.000000 11 C 4.088267 3.124396 4.169006 4.858214 3.564239 12 H 4.703156 3.930566 5.250776 5.932014 4.585127 13 H 3.017160 2.327753 3.835605 4.704674 3.312310 14 C 4.858198 3.562340 3.659464 4.087578 3.125439 15 H 4.704111 3.309984 2.677457 3.016207 2.328190 16 H 5.931992 4.583166 4.472413 4.702017 3.931161 11 12 13 14 15 11 C 0.000000 12 H 1.097906 0.000000 13 H 1.099665 1.850258 0.000000 14 C 1.326057 2.131113 2.129422 0.000000 15 H 2.129422 3.119660 2.507562 1.099669 0.000000 16 H 2.131113 2.515916 3.119659 1.097906 1.850263 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): 4.3645550 1.6479013 1.2757663 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 129.6411622319 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) = 0.746282883194E-01 A.U. after 9 cycles Convg = 0.6162D-08 -V/T = 1.0035 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 Calling FoFJK, ICntrl= 2127 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 -0.000054565 -0.000001846 -0.000019011 2 6 -0.000053794 0.000001970 -0.000019749 3 1 0.000000094 0.000000269 -0.000005796 4 1 0.000000395 -0.000000293 -0.000005964 5 6 -0.000107450 0.000002508 0.000038280 6 1 -0.000009375 0.000000084 0.000003416 7 1 -0.000014115 0.000000105 0.000008173 8 6 -0.000107458 -0.000002644 0.000038440 9 1 -0.000009264 -0.000000085 0.000003333 10 1 -0.000014351 -0.000000095 0.000008304 11 6 0.000153001 0.000103613 -0.000020135 12 1 0.000148425 -0.000061552 -0.000051112 13 1 -0.000115849 -0.000057592 0.000046160 14 6 0.000152278 -0.000103583 -0.000019693 15 1 -0.000116110 0.000057321 0.000046311 16 1 0.000148139 0.000061822 -0.000050958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153001 RMS 0.000064050 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005676 Magnitude of corrector gradient = 0.0002892526 Magnitude of analytic gradient = 0.0004437536 Magnitude of difference = 0.0003251468 Angle between gradients (degrees)= 47.0654 Pt 61 Step number 5 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence NOT Met 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 -1.741422 -0.725420 -0.172626 2 6 0 -1.741624 0.724180 -0.173158 3 1 0 -2.506964 -1.184464 -0.824431 4 1 0 -2.506605 1.182530 -0.826108 5 6 0 -0.913001 -1.503199 0.528507 6 1 0 -0.965168 -2.598600 0.480108 7 1 0 -0.135550 -1.105386 1.194127 8 6 0 -0.914211 1.502709 0.528333 9 1 0 -0.966648 2.598059 0.479086 10 1 0 -0.137414 1.105610 1.195139 11 6 0 2.533481 -0.662205 -0.365681 12 1 0 3.456513 -1.256625 -0.394370 13 1 0 1.606347 -1.253496 -0.337909 14 6 0 2.532785 0.663849 -0.365151 15 1 0 1.605024 1.254140 -0.336898 16 1 0 3.455190 1.259261 -0.393366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449601 0.000000 3 H 1.105271 2.157040 0.000000 4 H 2.157039 1.105271 2.366994 0.000000 5 C 1.335218 2.477936 2.114887 3.404070 0.000000 6 H 2.130126 3.474264 2.465510 4.287094 1.097710 7 H 2.142711 2.792177 3.115194 3.864947 1.098060 8 C 2.477939 1.335219 3.404075 2.114886 3.005908 9 H 3.474265 2.130125 4.287098 2.465507 4.101907 10 H 2.792185 2.142713 3.864954 3.115193 2.802110 11 C 4.279727 4.498406 5.088152 5.386791 3.658563 12 H 5.229711 5.567149 5.979399 6.457140 4.472712 13 H 3.393190 3.891948 4.142559 4.805095 2.675844 14 C 4.498442 4.279143 5.387602 5.086940 4.167513 15 H 3.891574 3.392303 4.805509 4.141250 3.833053 16 H 5.567088 5.228927 6.457932 5.977973 5.249965 6 7 8 9 10 6 H 0.000000 7 H 1.851426 0.000000 8 C 4.101909 2.802098 0.000000 9 H 5.196660 3.862320 1.097710 0.000000 10 H 3.862333 2.210996 1.098059 1.851423 0.000000 11 C 4.087240 3.123001 4.168057 4.857351 3.563006 12 H 4.702857 3.930536 5.250574 5.931768 4.585084 13 H 3.015153 2.324495 3.834091 4.703431 3.310033 14 C 4.857336 3.561116 3.658385 4.086555 3.124039 15 H 4.702871 3.307718 2.675249 3.014207 2.324928 16 H 5.931747 4.583133 4.472188 4.701724 3.931127 11 12 13 14 15 11 C 0.000000 12 H 1.098246 0.000000 13 H 1.099988 1.851030 0.000000 14 C 1.326055 2.131279 2.129611 0.000000 15 H 2.129611 3.120137 2.507637 1.099991 0.000000 16 H 2.131278 2.515887 3.120136 1.098246 1.851035 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): 4.3650775 1.6485651 1.2761175 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 129.6469347327 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) = 0.746281610799E-01 A.U. after 9 cycles Convg = 0.3551D-08 -V/T = 1.0035 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 Calling FoFJK, ICntrl= 2127 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 -0.000056791 0.000001663 -0.000024782 2 6 -0.000056035 -0.000001658 -0.000025564 3 1 -0.000000867 -0.000000357 -0.000008407 4 1 -0.000000684 0.000000387 -0.000008678 5 6 -0.000113547 -0.000001027 0.000050399 6 1 -0.000008859 -0.000000007 0.000003634 7 1 -0.000013558 0.000000209 0.000010331 8 6 -0.000113542 0.000000997 0.000050595 9 1 -0.000008758 -0.000000002 0.000003540 10 1 -0.000013692 -0.000000230 0.000010557 11 6 0.000169840 -0.000071204 -0.000027213 12 1 -0.000076169 0.000042267 -0.000040851 13 1 0.000100137 0.000039695 0.000036874 14 6 0.000168642 0.000071224 -0.000026559 15 1 0.000100086 -0.000039785 0.000036926 16 1 -0.000076204 -0.000042171 -0.000040803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169840 RMS 0.000056412 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001899 Magnitude of corrector gradient = 0.0003353829 Magnitude of analytic gradient = 0.0003908335 Magnitude of difference = 0.0002232602 Angle between gradients (degrees)= 34.7553 Pt 61 Step number 6 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24795 NET REACTION COORDINATE UP TO THIS POINT = 15.20967 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 6 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001209 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. 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 -1.229984 -0.694315 -0.284932 2 6 0 -1.230531 0.693312 -0.285002 3 1 0 -1.822369 -1.226197 -1.046484 4 1 0 -1.823331 1.224593 -1.046662 5 6 0 -0.340092 -1.409671 0.511949 6 1 0 -0.240711 -2.495500 0.371779 7 1 0 -0.076447 -1.051268 1.519804 8 6 0 -0.341301 1.409669 0.511700 9 1 0 -0.242658 2.495493 0.371092 10 1 0 -0.077317 1.051697 1.519607 11 6 0 1.467263 -0.697859 -0.242203 12 1 0 2.039102 -1.237908 0.528129 13 1 0 1.338913 -1.237276 -1.192657 14 6 0 1.467032 0.698787 -0.241877 15 1 0 1.338633 1.238610 -1.192081 16 1 0 2.038199 1.238676 0.529027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387626 0.000000 3 H 1.101717 2.148172 0.000000 4 H 2.148139 1.101725 2.450791 0.000000 5 C 1.392358 2.418791 2.158592 3.401266 0.000000 6 H 2.157360 3.402885 2.474721 4.284362 1.099340 7 H 2.171436 2.762751 3.108807 3.849402 1.101696 8 C 2.418910 1.392348 3.401366 2.158508 2.819341 9 H 3.402947 2.157361 4.284389 2.474619 3.908918 10 H 2.762889 2.171395 3.849524 3.108728 2.672594 11 C 2.697588 3.035668 3.427490 3.894995 2.083736 12 H 3.412256 3.883464 4.170192 4.843786 2.385442 13 H 2.778130 3.339618 3.164679 4.010225 2.398846 14 C 3.035866 2.697913 3.895269 3.427920 2.877421 15 H 3.340196 2.778622 4.011035 3.165336 3.568645 16 H 3.883298 3.412428 4.843741 4.170660 3.559537 6 7 8 9 10 6 H 0.000000 7 H 1.852229 0.000000 8 C 3.908970 2.672571 0.000000 9 H 4.990994 3.731847 1.099324 0.000000 10 H 3.731865 2.102965 1.101684 1.852288 0.000000 11 C 2.554537 2.369094 2.877664 3.673889 2.924149 12 H 2.608358 2.343886 3.560373 4.378284 3.271781 13 H 2.554564 3.065174 3.568511 4.345140 3.821189 14 C 3.673749 2.923789 2.084059 2.554785 2.369047 15 H 4.345522 3.821036 2.398814 2.554162 3.064817 16 H 4.377469 3.270659 2.385699 2.608992 2.343420 11 12 13 14 15 11 C 0.000000 12 H 1.100938 0.000000 13 H 1.100367 1.857786 0.000000 14 C 1.396646 2.161241 2.160726 0.000000 15 H 2.160724 3.095629 2.475886 1.100356 0.000000 16 H 2.161234 2.476585 3.095729 1.100911 1.857850 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): 4.3904970 3.8935131 2.4705016 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 142.2998456443 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) = 0.110496943216 A.U. after 16 cycles Convg = 0.2919D-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=5.00D-03 Max=2.96D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.78D-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=9.39D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.51D-06 Max=1.06D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.16D-07 Max=9.97D-07 LinEq1: Iter= 8 NonCon= 12 RMS=2.69D-08 Max=1.96D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.16D-09 Max=1.53D-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 -0.001709606 0.004196880 -0.002125022 2 6 -0.001716360 -0.004167235 -0.002157644 3 1 -0.000459538 -0.000171363 0.000549888 4 1 -0.000463140 0.000169901 0.000546415 5 6 0.014309860 0.003648218 -0.003134450 6 1 0.000208814 0.000197117 -0.000148892 7 1 -0.001106426 -0.000429042 0.000291556 8 6 0.014314070 -0.003679298 -0.003130851 9 1 0.000205647 -0.000192603 -0.000142913 10 1 -0.001108751 0.000436666 0.000300191 11 6 -0.012835106 -0.007039321 0.005222797 12 1 0.000734128 0.000403531 -0.000519677 13 1 0.000874597 0.000369982 -0.000119611 14 6 -0.012872407 0.007014687 0.005208220 15 1 0.000879202 -0.000363772 -0.000119027 16 1 0.000745016 -0.000394349 -0.000520980 ------------------------------------------------------------------- Cartesian Forces: Max 0.014314070 RMS 0.004559422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 0.24946 # OF POINTS ALONG THE PATH = 62 # 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 -1.231888 -0.689474 -0.287337 2 6 0 -1.232438 0.688494 -0.287436 3 1 0 -1.829345 -1.228992 -1.039128 4 1 0 -1.830330 1.227383 -1.039340 5 6 0 -0.323578 -1.405484 0.507958 6 1 0 -0.238073 -2.493271 0.369723 7 1 0 -0.090916 -1.056156 1.527178 8 6 0 -0.324779 1.405465 0.507716 9 1 0 -0.240042 2.493258 0.369090 10 1 0 -0.091831 1.056622 1.527031 11 6 0 1.452257 -0.705534 -0.236061 12 1 0 2.050940 -1.233774 0.522709 13 1 0 1.350768 -1.233512 -1.196695 14 6 0 1.451993 0.706446 -0.235746 15 1 0 1.350518 1.234875 -1.196123 16 1 0 2.050081 1.234587 0.523550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377968 0.000000 3 H 1.101464 2.144316 0.000000 4 H 2.144290 1.101469 2.456374 0.000000 5 C 1.403635 2.417318 2.166093 3.405352 0.000000 6 H 2.161732 3.397684 2.472936 4.285325 1.099864 7 H 2.174566 2.764001 3.104502 3.850601 1.102258 8 C 2.417380 1.403624 3.405408 2.166052 2.810950 9 H 3.397710 2.161724 4.285336 2.472879 3.902109 10 H 2.764147 2.174579 3.850734 3.104480 2.674730 11 C 2.684683 3.025482 3.418748 3.893173 2.048679 12 H 3.424820 3.889990 4.182818 4.854023 2.380764 13 H 2.791599 3.345716 3.184018 4.024941 2.395590 14 C 3.025636 2.684989 3.893395 3.419179 2.857621 15 H 3.346316 2.792115 4.025769 3.184718 3.560616 16 H 3.889842 3.425033 4.853981 4.183332 3.550279 6 7 8 9 10 6 H 0.000000 7 H 1.851124 0.000000 8 C 3.902141 2.674617 0.000000 9 H 4.986530 3.736542 1.099860 0.000000 10 H 3.736641 2.112778 1.102252 1.851140 0.000000 11 C 2.533811 2.369247 2.857862 3.669108 2.932216 12 H 2.617120 2.372352 3.551035 4.377553 3.293333 13 H 2.562241 3.086972 3.560432 4.344097 3.839855 14 C 3.668939 2.931764 2.048971 2.534069 2.369261 15 H 4.344487 3.839652 2.395576 2.561894 3.086699 16 H 4.376785 3.292210 2.381052 2.617781 2.372011 11 12 13 14 15 11 C 0.000000 12 H 1.101449 0.000000 13 H 1.100853 1.856499 0.000000 14 C 1.411980 2.167590 2.167281 0.000000 15 H 2.167315 3.088560 2.468387 1.100845 0.000000 16 H 2.167596 2.468362 3.088656 1.101441 1.856520 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): 4.4023051 3.9268775 2.4853076 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 142.3861542468 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) = 0.106937404223 A.U. after 12 cycles Convg = 0.8191D-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=5.72D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.07D-04 Max=1.46D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.63D-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=8.60D-07 LinEq1: Iter= 8 NonCon= 7 RMS=2.12D-08 Max=1.38D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.48D-09 Max=1.92D-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 -0.002906314 0.007083608 -0.003958690 2 6 -0.002903200 -0.007073065 -0.003973080 3 1 -0.001021063 -0.000400165 0.001146325 4 1 -0.001021800 0.000400093 0.001144662 5 6 0.028403214 0.007543691 -0.007060274 6 1 0.000418218 0.000379745 -0.000313502 7 1 -0.002070311 -0.000781203 0.000744822 8 6 0.028408256 -0.007537285 -0.007046702 9 1 0.000418951 -0.000380549 -0.000311477 10 1 -0.002074444 0.000780401 0.000745668 11 6 -0.025956561 -0.012846298 0.010729294 12 1 0.001511362 0.000716299 -0.000923403 13 1 0.001629697 0.000681383 -0.000356463 14 6 -0.025978793 0.012828338 0.010716247 15 1 0.001632392 -0.000681662 -0.000357949 16 1 0.001510396 -0.000713330 -0.000925479 ------------------------------------------------------------------- Cartesian Forces: Max 0.028408256 RMS 0.009030397 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 0.49884 # OF POINTS ALONG THE PATH = 63 # 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 -1.233514 -0.685424 -0.289628 2 6 0 -1.234062 0.684449 -0.289733 3 1 0 -1.836836 -1.232022 -1.031085 4 1 0 -1.837825 1.230412 -1.031306 5 6 0 -0.306965 -1.401094 0.503642 6 1 0 -0.235051 -2.490805 0.367448 7 1 0 -0.104700 -1.061120 1.533312 8 6 0 -0.308163 1.401081 0.503407 9 1 0 -0.237012 2.490788 0.366824 10 1 0 -0.105639 1.061576 1.533173 11 6 0 1.436982 -0.712863 -0.229710 12 1 0 2.061822 -1.229235 0.517115 13 1 0 1.361614 -1.229150 -1.199908 14 6 0 1.436707 0.713765 -0.229402 15 1 0 1.361381 1.230511 -1.199349 16 1 0 2.060954 1.230069 0.517951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369873 0.000000 3 H 1.101148 2.141448 0.000000 4 H 2.141426 1.101152 2.462435 0.000000 5 C 1.414197 2.416287 2.173586 3.409460 0.000000 6 H 2.165197 3.392955 2.471061 4.286357 1.100541 7 H 2.176805 2.765133 3.099296 3.851248 1.103048 8 C 2.416336 1.414185 3.409507 2.173554 2.802175 9 H 3.392973 2.165187 4.286362 2.471015 3.894915 10 H 2.765269 2.176821 3.851371 3.099278 2.676792 11 C 2.671309 3.015055 3.410222 3.891431 2.013162 12 H 3.435957 3.895643 4.194814 4.863611 2.375052 13 H 2.803379 3.350792 3.202903 4.039094 2.390774 14 C 3.015201 2.671611 3.891641 3.410650 2.837319 15 H 3.351399 2.803909 4.039923 3.203616 3.550901 16 H 3.895487 3.436159 4.863556 4.195316 3.539812 6 7 8 9 10 6 H 0.000000 7 H 1.849386 0.000000 8 C 3.894946 2.676665 0.000000 9 H 4.981593 3.740889 1.100536 0.000000 10 H 3.740999 2.122696 1.103041 1.849399 0.000000 11 C 2.512642 2.367766 2.837561 3.663535 2.938720 12 H 2.624802 2.398903 3.540562 4.375591 3.313318 13 H 2.568602 3.106252 3.550712 4.341451 3.856163 14 C 3.663369 2.938250 2.013451 2.512893 2.367800 15 H 4.341847 3.855956 2.390784 2.568279 3.106020 16 H 4.374837 3.312184 2.375327 2.625434 2.398582 11 12 13 14 15 11 C 0.000000 12 H 1.102185 0.000000 13 H 1.101597 1.854309 0.000000 14 C 1.426629 2.173317 2.173118 0.000000 15 H 2.173158 3.080132 2.459661 1.101588 0.000000 16 H 2.173321 2.459304 3.080240 1.102176 1.854325 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): 4.4153096 3.9621852 2.5004723 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 142.4901205145 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) = 0.101285252720 A.U. after 13 cycles Convg = 0.1975D-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=5.21D-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=8.16D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.14D-05 Max=1.20D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.54D-06 Max=8.60D-06 LinEq1: Iter= 7 NonCon= 39 RMS=1.50D-07 Max=8.26D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.74D-08 Max=9.42D-08 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=1.40D-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 -0.003322730 0.008230484 -0.005140721 2 6 -0.003317034 -0.008223619 -0.005150764 3 1 -0.001513095 -0.000612862 0.001705957 4 1 -0.001513628 0.000612611 0.001704732 5 6 0.039567330 0.010941681 -0.010756802 6 1 0.000664319 0.000549827 -0.000486349 7 1 -0.002666205 -0.001037305 0.000907324 8 6 0.039571860 -0.010923816 -0.010739013 9 1 0.000666217 -0.000550236 -0.000484921 10 1 -0.002670687 0.001035119 0.000908592 11 6 -0.036691806 -0.016826400 0.015398210 12 1 0.001940722 0.001021915 -0.001212001 13 1 0.002027767 0.000981934 -0.000409701 14 6 -0.036713435 0.016801440 0.015379696 15 1 0.002031535 -0.000983043 -0.000412037 16 1 0.001938872 -0.001017728 -0.001212203 ------------------------------------------------------------------- Cartesian Forces: Max 0.039571860 RMS 0.012582544 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 0.74823 # OF POINTS ALONG THE PATH = 64 # 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 -1.234772 -0.682172 -0.291721 2 6 0 -1.235318 0.681200 -0.291830 3 1 0 -1.844677 -1.235284 -1.022359 4 1 0 -1.845668 1.233673 -1.022585 5 6 0 -0.290293 -1.396423 0.498889 6 1 0 -0.231419 -2.488037 0.364836 7 1 0 -0.117346 -1.065970 1.538050 8 6 0 -0.291489 1.396418 0.498662 9 1 0 -0.233370 2.488018 0.364218 10 1 0 -0.118306 1.066415 1.537918 11 6 0 1.421391 -0.719703 -0.223126 12 1 0 2.071344 -1.224289 0.511632 13 1 0 1.371077 -1.224358 -1.202134 14 6 0 1.421108 0.720595 -0.222826 15 1 0 1.370863 1.225713 -1.201586 16 1 0 2.070466 1.225143 0.512468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363373 0.000000 3 H 1.100794 2.139603 0.000000 4 H 2.139583 1.100798 2.468957 0.000000 5 C 1.423819 2.415539 2.180888 3.413426 0.000000 6 H 2.167702 3.388670 2.469069 4.287407 1.101389 7 H 2.178074 2.766030 3.093224 3.851273 1.104068 8 C 2.415580 1.423807 3.413467 2.180860 2.792841 9 H 3.388683 2.167693 4.287411 2.469030 3.887192 10 H 2.766159 2.178091 3.851389 3.093207 2.678569 11 C 2.657314 3.004222 3.401734 3.889535 1.977149 12 H 3.445239 3.900057 4.205766 4.872204 2.367935 13 H 2.813053 3.354564 3.220793 4.052357 2.383953 14 C 3.004364 2.657614 3.889738 3.402159 2.816297 15 H 3.355178 2.813598 4.053188 3.221518 3.539302 16 H 3.899894 3.445428 4.872139 4.206253 3.527885 6 7 8 9 10 6 H 0.000000 7 H 1.847084 0.000000 8 C 3.887224 2.678434 0.000000 9 H 4.976056 3.744619 1.101383 0.000000 10 H 3.744736 2.132385 1.104059 1.847096 0.000000 11 C 2.490880 2.364181 2.816541 3.656868 2.943155 12 H 2.630841 2.422594 3.528633 4.372031 3.330939 13 H 2.572988 3.122354 3.539110 4.336986 3.869598 14 C 3.656707 2.942675 1.977440 2.491125 2.364235 15 H 4.337387 3.869391 2.383988 2.572688 3.122160 16 H 4.371290 3.329795 2.368197 2.631443 2.422284 11 12 13 14 15 11 C 0.000000 12 H 1.103139 0.000000 13 H 1.102571 1.851315 0.000000 14 C 1.440298 2.178258 2.178162 0.000000 15 H 2.178206 3.070554 2.450072 1.102561 0.000000 16 H 2.178262 2.449432 3.070678 1.103129 1.851331 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): 4.4301749 4.0001469 2.5163326 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 142.6177442170 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) = 0.940807097631E-01 A.U. after 12 cycles Convg = 0.2884D-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=3.80D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.00D-05 Max=8.58D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.90D-06 Max=9.54D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.24D-06 Max=8.11D-06 LinEq1: Iter= 7 NonCon= 25 RMS=1.35D-07 Max=8.20D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.54D-08 Max=7.40D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.87D-09 Max=9.81D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 58.64 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 -0.002969782 0.007913044 -0.005617953 2 6 -0.002963548 -0.007907703 -0.005625516 3 1 -0.001881923 -0.000789151 0.002192026 4 1 -0.001882503 0.000788728 0.002191051 5 6 0.047506760 0.013816603 -0.014137744 6 1 0.000951491 0.000717716 -0.000666089 7 1 -0.002874649 -0.001176973 0.000814487 8 6 0.047511756 -0.013791656 -0.014116274 9 1 0.000954016 -0.000717872 -0.000664866 10 1 -0.002879421 0.001174472 0.000815729 11 6 -0.044795378 -0.018744295 0.019084825 12 1 0.002000659 0.001283825 -0.001366505 13 1 0.002068063 0.001241182 -0.000298284 14 6 -0.044816484 0.018714113 0.019062257 15 1 0.002072605 -0.001242946 -0.000301027 16 1 0.001998337 -0.001279089 -0.001366117 ------------------------------------------------------------------- Cartesian Forces: Max 0.047511756 RMS 0.015147846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 0.99762 # OF POINTS ALONG THE PATH = 65 # 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 -1.235646 -0.679632 -0.293600 2 6 0 -1.236189 0.678662 -0.293711 3 1 0 -1.852705 -1.238741 -1.013002 4 1 0 -1.853699 1.237128 -1.013231 5 6 0 -0.273611 -1.391475 0.493688 6 1 0 -0.227074 -2.484961 0.361852 7 1 0 -0.128568 -1.070573 1.541354 8 6 0 -0.274805 1.391479 0.493468 9 1 0 -0.229015 2.484942 0.361239 10 1 0 -0.129547 1.071009 1.541227 11 6 0 1.405514 -0.726008 -0.216321 12 1 0 2.079242 -1.219026 0.506446 13 1 0 1.378916 -1.219234 -1.203338 14 6 0 1.405225 0.726889 -0.216029 15 1 0 1.378722 1.220581 -1.202803 16 1 0 2.078354 1.219900 0.507285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358294 0.000000 3 H 1.100411 2.138669 0.000000 4 H 2.138651 1.100414 2.475869 0.000000 5 C 1.432499 2.414957 2.187917 3.417168 0.000000 6 H 2.169342 3.384757 2.466974 4.288439 1.102388 7 H 2.178419 2.766606 3.086367 3.850645 1.105269 8 C 2.414993 1.432487 3.417203 2.187892 2.782954 9 H 3.384768 2.169334 4.288441 2.466943 3.878935 10 H 2.766729 2.178437 3.850754 3.086349 2.679910 11 C 2.642697 2.992939 3.393168 3.887343 1.940727 12 H 3.452463 3.903018 4.215367 4.879563 2.359198 13 H 2.820413 3.356815 3.237281 4.064437 2.374955 14 C 2.993078 2.642996 3.887541 3.393591 2.794575 15 H 3.357436 2.820972 4.065269 3.238017 3.525779 16 H 3.902849 3.452640 4.879489 4.215839 3.514427 6 7 8 9 10 6 H 0.000000 7 H 1.844294 0.000000 8 C 3.878967 2.679767 0.000000 9 H 4.969904 3.747592 1.102381 0.000000 10 H 3.747713 2.141582 1.105260 1.844308 0.000000 11 C 2.468511 2.358295 2.794821 3.649036 2.945277 12 H 2.634880 2.442846 3.515173 4.366751 3.345710 13 H 2.575091 3.134955 3.525587 4.330619 3.879859 14 C 3.648880 2.944789 1.941022 2.468750 2.358366 15 H 4.331024 3.879652 2.375014 2.574811 3.134795 16 H 4.366021 3.344558 2.359446 2.635453 2.442546 11 12 13 14 15 11 C 0.000000 12 H 1.104250 0.000000 13 H 1.103712 1.847652 0.000000 14 C 1.452897 2.182397 2.182399 0.000000 15 H 2.182447 3.060056 2.439815 1.103701 0.000000 16 H 2.182401 2.438927 3.060198 1.104239 1.847670 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): 4.4471287 4.0409892 2.5330050 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 142.7712556804 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) = 0.857887243665E-01 A.U. after 12 cycles Convg = 0.3900D-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=3.59D-04 Max=2.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.43D-05 Max=6.33D-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=1.32D-07 Max=6.50D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.31D-08 Max=6.25D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.56D-09 Max=8.20D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 57.17 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 -0.002132648 0.006877725 -0.005605773 2 6 -0.002126765 -0.006872894 -0.005611660 3 1 -0.002131783 -0.000928020 0.002601238 4 1 -0.002132444 0.000927480 0.002600458 5 6 0.052954365 0.016209134 -0.017178405 6 1 0.001256989 0.000873509 -0.000844272 7 1 -0.002793953 -0.001220051 0.000572298 8 6 0.052960497 -0.016179761 -0.017154334 9 1 0.001259869 -0.000873405 -0.000843119 10 1 -0.002798807 0.001217571 0.000573492 11 6 -0.050802079 -0.019211059 0.021954235 12 1 0.001798853 0.001485774 -0.001400168 13 1 0.001854719 0.001444616 -0.000095054 14 6 -0.050822910 0.019177190 0.021928665 15 1 0.001859615 -0.001446993 -0.000098008 16 1 0.001796482 -0.001480815 -0.001399592 ------------------------------------------------------------------- Cartesian Forces: Max 0.052960497 RMS 0.016973328 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 1.24700 # OF POINTS ALONG THE PATH = 66 # 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 -1.236146 -0.677681 -0.295265 2 6 0 -1.236687 0.676711 -0.295377 3 1 0 -1.860775 -1.242348 -1.003080 4 1 0 -1.861771 1.240732 -1.003312 5 6 0 -0.256969 -1.386278 0.488057 6 1 0 -0.221999 -2.481602 0.358492 7 1 0 -0.138207 -1.074843 1.543281 8 6 0 -0.258161 1.386292 0.487845 9 1 0 -0.223929 2.481584 0.357883 10 1 0 -0.139203 1.075270 1.543159 11 6 0 1.389404 -0.731779 -0.209320 12 1 0 2.085397 -1.213554 0.501706 13 1 0 1.385029 -1.213874 -1.203569 14 6 0 1.389108 0.732650 -0.209035 15 1 0 1.384852 1.215212 -1.203045 16 1 0 2.084501 1.214445 0.502546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354392 0.000000 3 H 1.100006 2.138484 0.000000 4 H 2.138468 1.100009 2.483079 0.000000 5 C 1.440309 2.414445 2.194630 3.420637 0.000000 6 H 2.170259 3.381136 2.464796 4.289421 1.103514 7 H 2.177949 2.766815 3.078840 3.849376 1.106614 8 C 2.414476 1.440297 3.420669 2.194608 2.772570 9 H 3.381144 2.170252 4.289423 2.464771 3.870193 10 H 2.766933 2.177966 3.849480 3.078820 2.680733 11 C 2.627513 2.981209 3.384435 3.884761 1.904008 12 H 3.457596 3.904445 4.223445 4.885564 2.348765 13 H 2.825433 3.357457 3.252115 4.075156 2.363785 14 C 2.981346 2.627810 3.884953 3.384854 2.772248 15 H 3.358085 2.826006 4.075988 3.252861 3.510435 16 H 3.904271 3.457763 4.885483 4.223904 3.499493 6 7 8 9 10 6 H 0.000000 7 H 1.841119 0.000000 8 C 3.870225 2.680581 0.000000 9 H 4.963186 3.749758 1.103506 0.000000 10 H 3.749883 2.150112 1.106605 1.841135 0.000000 11 C 2.445589 2.350085 2.772496 3.640091 2.945038 12 H 2.636766 2.459377 3.500236 4.359783 3.357407 13 H 2.574822 3.144005 3.510244 4.322416 3.886898 14 C 3.639940 2.944543 1.904307 2.445824 2.350172 15 H 4.322823 3.886691 2.363867 2.574562 3.143877 16 H 4.359065 3.356247 2.349002 2.637312 2.459086 11 12 13 14 15 11 C 0.000000 12 H 1.105473 0.000000 13 H 1.104974 1.843497 0.000000 14 C 1.464429 2.185790 2.185879 0.000000 15 H 2.185929 3.048908 2.429086 1.104962 0.000000 16 H 2.185795 2.427999 3.049069 1.105462 1.843516 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): 4.4662107 4.0847208 2.5505122 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 142.9508208890 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) = 0.767326504650E-01 A.U. after 11 cycles Convg = 0.7653D-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=1.93D-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= 1 RMS=1.21D-08 Max=4.41D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.24D-09 Max=4.75D-09 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 -0.001077208 0.005668318 -0.005321245 2 6 -0.001071904 -0.005663481 -0.005325858 3 1 -0.002284034 -0.001033680 0.002942546 4 1 -0.002284769 0.001033079 0.002941927 5 6 0.056637754 0.018150265 -0.019850126 6 1 0.001555748 0.001008582 -0.001012809 7 1 -0.002531968 -0.001197172 0.000265990 8 6 0.056645959 -0.018118418 -0.019824614 9 1 0.001558817 -0.001008237 -0.001011661 10 1 -0.002536718 0.001194864 0.000267108 11 6 -0.055237638 -0.018846816 0.024180520 12 1 0.001445178 0.001628965 -0.001342353 13 1 0.001495919 0.001594777 0.000141165 14 6 -0.055258913 0.018810655 0.024153094 15 1 0.001500806 -0.001597695 0.000138133 16 1 0.001442971 -0.001624005 -0.001341818 ------------------------------------------------------------------- Cartesian Forces: Max 0.056645959 RMS 0.018282369 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 1.49639 # OF POINTS ALONG THE PATH = 67 # 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 -1.236301 -0.676190 -0.296730 2 6 0 -1.236841 0.675222 -0.296843 3 1 0 -1.868774 -1.246062 -0.992657 4 1 0 -1.869773 1.244444 -0.992890 5 6 0 -0.240406 -1.380877 0.482036 6 1 0 -0.216232 -2.478003 0.354773 7 1 0 -0.146231 -1.078740 1.543961 8 6 0 -0.241596 1.380899 0.481831 9 1 0 -0.218152 2.477987 0.354168 10 1 0 -0.147243 1.079160 1.543842 11 6 0 1.373116 -0.737051 -0.202154 12 1 0 2.089826 -1.207965 0.497506 13 1 0 1.389444 -1.208360 -1.202931 14 6 0 1.372814 0.737911 -0.201878 15 1 0 1.389283 1.209687 -1.202418 16 1 0 2.088922 1.208873 0.498348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351412 0.000000 3 H 1.099586 2.138884 0.000000 4 H 2.138869 1.099590 2.490506 0.000000 5 C 1.447365 2.413934 2.201017 3.423821 0.000000 6 H 2.170605 3.377732 2.462548 4.290338 1.104747 7 H 2.176796 2.766654 3.070762 3.847518 1.108079 8 C 2.413962 1.447352 3.423850 2.200996 2.761776 9 H 3.377740 2.170600 4.290341 2.462528 3.861045 10 H 2.766768 2.176813 3.847617 3.070739 2.681024 11 C 2.611840 2.969067 3.375476 3.881742 1.867105 12 H 3.460739 3.904369 4.229959 4.890196 2.336690 13 H 2.828240 3.356523 3.265213 4.084465 2.350593 14 C 2.969202 2.612135 3.881929 3.375892 2.749451 15 H 3.357156 2.828824 4.085295 3.265969 3.493465 16 H 3.904192 3.460897 4.890108 4.230404 3.483222 6 7 8 9 10 6 H 0.000000 7 H 1.837662 0.000000 8 C 3.861077 2.680866 0.000000 9 H 4.955990 3.751145 1.104739 0.000000 10 H 3.751274 2.157901 1.108069 1.837680 0.000000 11 C 2.422212 2.339676 2.749700 3.630165 2.942553 12 H 2.636527 2.472189 3.483962 4.351269 3.366042 13 H 2.572282 3.149684 3.493276 4.312548 3.890876 14 C 3.630019 2.942052 1.867408 2.422441 2.339778 15 H 4.312956 3.890668 2.350697 2.572040 3.149586 16 H 4.350563 3.364875 2.336916 2.637049 2.471905 11 12 13 14 15 11 C 0.000000 12 H 1.106777 0.000000 13 H 1.106324 1.839028 0.000000 14 C 1.474963 2.188533 2.188688 0.000000 15 H 2.188740 3.037358 2.418047 1.106311 0.000000 16 H 2.188538 2.416838 3.037537 1.106766 1.839048 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): 4.4873165 4.1311943 2.5688043 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 143.1550493230 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) = 0.671366428876E-01 A.U. after 11 cycles Convg = 0.4703D-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=3.66D-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 54.39 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 0.000026736 0.004547201 -0.004904999 2 6 0.000031560 -0.004542119 -0.004908580 3 1 -0.002360489 -0.001111460 0.003225794 4 1 -0.002361275 0.001110846 0.003225322 5 6 0.059000649 0.019650943 -0.022115517 6 1 0.001828694 0.001118125 -0.001166378 7 1 -0.002172381 -0.001135457 -0.000051070 8 6 0.059012313 -0.019618338 -0.022089863 9 1 0.001831859 -0.001117589 -0.001165211 10 1 -0.002176879 0.001133381 -0.000050061 11 6 -0.058415139 -0.018043681 0.025864213 12 1 0.001020997 0.001721707 -0.001222616 13 1 0.001073944 0.001700712 0.000374002 14 6 -0.058438172 0.018006680 0.025836238 15 1 0.001078547 -0.001704068 0.000370991 16 1 0.001019037 -0.001716884 -0.001222263 ------------------------------------------------------------------- Cartesian Forces: Max 0.059012313 RMS 0.019198781 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 1.74578 # OF POINTS ALONG THE PATH = 68 # 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 -1.236149 -0.675048 -0.298016 2 6 0 -1.236688 0.674081 -0.298130 3 1 0 -1.876633 -1.249857 -0.981769 4 1 0 -1.877634 1.248237 -0.982004 5 6 0 -0.223952 -1.375316 0.475673 6 1 0 -0.209842 -2.474215 0.350717 7 1 0 -0.152708 -1.082273 1.543549 8 6 0 -0.225138 1.375348 0.475475 9 1 0 -0.211751 2.474200 0.350115 10 1 0 -0.153734 1.082686 1.543434 11 6 0 1.356704 -0.741875 -0.194855 12 1 0 2.092633 -1.202327 0.493892 13 1 0 1.392285 -1.202742 -1.201549 14 6 0 1.356395 0.742725 -0.194586 15 1 0 1.392138 1.204059 -1.201045 16 1 0 2.091723 1.203250 0.494734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349129 0.000000 3 H 1.099156 2.139727 0.000000 4 H 2.139712 1.099160 2.498094 0.000000 5 C 1.453792 2.413386 2.207086 3.426736 0.000000 6 H 2.170521 3.374490 2.460236 4.291192 1.106070 7 H 2.175095 2.766148 3.062227 3.845136 1.109644 8 C 2.413411 1.453778 3.426762 2.207067 2.750664 9 H 3.374497 2.170518 4.291195 2.460223 3.851583 10 H 2.766259 2.175111 3.845230 3.062202 2.680825 11 C 2.595764 2.956565 3.366266 3.878285 1.830118 12 H 3.462070 3.902894 4.234963 4.893522 2.323107 13 H 2.829045 3.354121 3.276636 4.092416 2.335610 14 C 2.956697 2.596057 3.878467 3.366677 2.726324 15 H 3.354757 2.829639 4.093245 3.277399 3.475099 16 H 3.902714 3.462220 4.893428 4.235395 3.465792 6 7 8 9 10 6 H 0.000000 7 H 1.834016 0.000000 8 C 3.851614 2.680659 0.000000 9 H 4.948416 3.751836 1.106061 0.000000 10 H 3.751969 2.164960 1.109633 1.834036 0.000000 11 C 2.398482 2.327283 2.726573 3.619418 2.938043 12 H 2.634311 2.481481 3.466527 4.341395 3.371793 13 H 2.567680 3.152313 3.474912 4.301221 3.892080 14 C 3.619276 2.937537 1.830421 2.398706 2.327397 15 H 4.301628 3.891871 2.335732 2.567454 3.152240 16 H 4.340702 3.370622 2.323324 2.634809 2.481205 11 12 13 14 15 11 C 0.000000 12 H 1.108143 0.000000 13 H 1.107744 1.834396 0.000000 14 C 1.484600 2.190725 2.190914 0.000000 15 H 2.190966 3.025590 2.406801 1.107730 0.000000 16 H 2.190730 2.405577 3.025787 1.108130 1.834418 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): 4.5102682 4.1801863 2.5877915 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 143.3817826714 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) = 0.571798285943E-01 A.U. after 11 cycles Convg = 0.3245D-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 0.001084009 0.003600192 -0.004433732 2 6 0.001088620 -0.003594786 -0.004436432 3 1 -0.002378765 -0.001165961 0.003458108 4 1 -0.002379570 0.001165378 0.003457777 5 6 0.060213624 0.020689963 -0.023917016 6 1 0.002063141 0.001198771 -0.001302032 7 1 -0.001772709 -0.001055001 -0.000348280 8 6 0.060230607 -0.020658349 -0.023892713 9 1 0.002066354 -0.001198120 -0.001300843 10 1 -0.001776843 0.001053165 -0.000347427 11 6 -0.060432152 -0.016989058 0.027027801 12 1 0.000580774 0.001772945 -0.001064402 13 1 0.000644257 0.001771464 0.000582826 14 6 -0.060458765 0.016952842 0.027000749 15 1 0.000648364 -0.001775126 0.000579921 16 1 0.000579054 -0.001768320 -0.001064306 ------------------------------------------------------------------- Cartesian Forces: Max 0.060458765 RMS 0.019759021 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.99519 # OF POINTS ALONG THE PATH = 69 # 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 -1.235724 -0.674164 -0.299146 2 6 0 -1.236262 0.673198 -0.299261 3 1 0 -1.884330 -1.253725 -0.970414 4 1 0 -1.885334 1.252103 -0.970650 5 6 0 -0.207628 -1.369642 0.469011 6 1 0 -0.202890 -2.470284 0.346331 7 1 0 -0.157767 -1.085481 1.542205 8 6 0 -0.208809 1.369682 0.468819 9 1 0 -0.204789 2.470271 0.345733 10 1 0 -0.158806 1.085889 1.542092 11 6 0 1.340210 -0.746300 -0.187449 12 1 0 2.093970 -1.196671 0.490872 13 1 0 1.393723 -1.197037 -1.199545 14 6 0 1.339893 0.747140 -0.187187 15 1 0 1.393589 1.198342 -1.199051 16 1 0 2.093054 1.197609 0.491714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347362 0.000000 3 H 1.098719 2.140905 0.000000 4 H 2.140891 1.098722 2.505829 0.000000 5 C 1.459704 2.412784 2.212851 3.429413 0.000000 6 H 2.170123 3.371369 2.457860 4.291995 1.107468 7 H 2.172958 2.765339 3.053290 3.842295 1.111296 8 C 2.412805 1.459690 3.429436 2.212834 2.739324 9 H 3.371375 2.170121 4.291999 2.457851 3.841893 10 H 2.765447 2.172972 3.842384 3.053261 2.680209 11 C 2.579363 2.943753 3.356810 3.874423 1.793125 12 H 3.461792 3.900149 4.238571 4.895652 2.308192 13 H 2.828092 3.350390 3.286540 4.099134 2.319094 14 C 2.943882 2.579651 3.874600 3.357215 2.702996 15 H 3.351029 2.828694 4.099959 3.287308 3.455556 16 H 3.899968 3.461934 4.895553 4.238992 3.447380 6 7 8 9 10 6 H 0.000000 7 H 1.830254 0.000000 8 C 3.841923 2.680035 0.000000 9 H 4.940555 3.751950 1.107458 0.000000 10 H 3.752086 2.171370 1.111285 1.830274 0.000000 11 C 2.374489 2.313154 2.703244 3.607996 2.931770 12 H 2.630313 2.487566 3.448107 4.330337 3.374929 13 H 2.561262 3.152262 3.455372 4.288622 3.890845 14 C 3.607858 2.931260 1.793427 2.374705 2.313278 15 H 4.289029 3.890635 2.319230 2.561049 3.152212 16 H 4.329657 3.373755 2.308399 2.630791 2.487297 11 12 13 14 15 11 C 0.000000 12 H 1.109553 0.000000 13 H 1.109219 1.829714 0.000000 14 C 1.493440 2.192441 2.192622 0.000000 15 H 2.192675 3.013712 2.395380 1.109205 0.000000 16 H 2.192446 2.394280 3.013926 1.109540 1.829737 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): 4.5348734 4.2314582 2.6073710 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 143.6287321647 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) = 0.470379789586E-01 A.U. after 11 cycles Convg = 0.2720D-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=5.19D-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 0.002041650 0.002830239 -0.003944519 2 6 0.002046402 -0.002824523 -0.003946462 3 1 -0.002351738 -0.001200060 0.003642996 4 1 -0.002352520 0.001199550 0.003642810 5 6 0.060241499 0.021208100 -0.025170142 6 1 0.002250619 0.001246765 -0.001418265 7 1 -0.001370438 -0.000969508 -0.000608150 8 6 0.060265942 -0.021179395 -0.025148860 9 1 0.002253865 -0.001246096 -0.001417069 10 1 -0.001374112 0.000967889 -0.000607513 11 6 -0.061212466 -0.015732016 0.027629532 12 1 0.000159997 0.001789304 -0.000884025 13 1 0.000242075 0.001813240 0.000755802 14 6 -0.061244759 0.015698457 0.027605004 15 1 0.000245531 -0.001817060 0.000753086 16 1 0.000158452 -0.001784887 -0.000884225 ------------------------------------------------------------------- Cartesian Forces: Max 0.061244759 RMS 0.019936405 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 70 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 2.24460 # OF POINTS ALONG THE PATH = 70 # 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 -1.235055 -0.673469 -0.300144 2 6 0 -1.235592 0.672506 -0.300259 3 1 0 -1.891892 -1.257679 -0.958529 4 1 0 -1.892898 1.256055 -0.958766 5 6 0 -0.191449 -1.363897 0.462086 6 1 0 -0.195411 -2.466249 0.341599 7 1 0 -0.161566 -1.088430 1.540066 8 6 0 -0.192622 1.363944 0.461900 9 1 0 -0.197299 2.466238 0.341005 10 1 0 -0.162615 1.088833 1.539955 11 6 0 1.323668 -0.750363 -0.179954 12 1 0 2.093998 -1.190997 0.488434 13 1 0 1.393939 -1.191226 -1.197028 14 6 0 1.323342 0.751195 -0.179698 15 1 0 1.393815 1.192519 -1.196543 16 1 0 2.093076 1.191949 0.489275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345975 0.000000 3 H 1.098274 2.142350 0.000000 4 H 2.142336 1.098277 2.513734 0.000000 5 C 1.465196 2.412124 2.218319 3.431895 0.000000 6 H 2.169505 3.368343 2.455407 4.292780 1.108924 7 H 2.170471 2.764276 3.043954 3.839047 1.113021 8 C 2.412143 1.465182 3.431916 2.218304 2.727842 9 H 3.368349 2.169504 4.292784 2.455403 3.832053 10 H 2.764380 2.170483 3.839132 3.043920 2.679275 11 C 2.562699 2.930673 3.347145 3.870215 1.756195 12 H 3.460099 3.896261 4.240928 4.896713 2.292129 13 H 2.825613 3.345463 3.295146 4.104785 2.301289 14 C 2.930797 2.562980 3.870385 3.347541 2.679570 15 H 3.346103 2.826220 4.105605 3.295916 3.435022 16 H 3.896079 3.460234 4.896610 4.241335 3.428141 6 7 8 9 10 6 H 0.000000 7 H 1.826432 0.000000 8 C 3.832083 2.679094 0.000000 9 H 4.932487 3.751625 1.108914 0.000000 10 H 3.751765 2.177263 1.113010 1.826453 0.000000 11 C 2.350294 2.297537 2.679815 3.596007 2.923999 12 H 2.624732 2.490786 3.428857 4.318235 3.375741 13 H 2.553251 3.149896 3.434838 4.274884 3.887494 14 C 3.595874 2.923484 1.756490 2.350501 2.297668 15 H 4.275290 3.887283 2.301435 2.553049 3.149865 16 H 4.317568 3.374567 2.292324 2.625189 2.490524 11 12 13 14 15 11 C 0.000000 12 H 1.110994 0.000000 13 H 1.110738 1.825066 0.000000 14 C 1.501558 2.193723 2.193842 0.000000 15 H 2.193893 3.001758 2.383745 1.110723 0.000000 16 H 2.193726 2.382947 3.001989 1.110982 1.825089 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): 4.5609625 4.2847961 2.6274431 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 143.8938871867 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) = 0.369119379023E-01 A.U. after 11 cycles Convg = 0.2217D-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=3.65D-05 LinEq1: Iter= 6 NonCon= 49 RMS=7.89D-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 0.002865231 0.002210377 -0.003452272 2 6 0.002870529 -0.002204434 -0.003453568 3 1 -0.002288198 -0.001214342 0.003780033 4 1 -0.002288899 0.001213949 0.003780002 5 6 0.058906985 0.021109420 -0.025763454 6 1 0.002384323 0.001256902 -0.001514098 7 1 -0.000989837 -0.000888123 -0.000819461 8 6 0.058940904 -0.021085679 -0.025746916 9 1 0.002387612 -0.001256326 -0.001512923 10 1 -0.000992969 0.000886679 -0.000819111 11 6 -0.060550963 -0.014238289 0.027579287 12 1 -0.000217196 0.001773862 -0.000691712 13 1 -0.000110331 0.001828357 0.000884986 14 6 -0.060590875 0.014209435 0.027558883 15 1 -0.000107649 -0.001832169 0.000882542 16 1 -0.000218669 -0.001769619 -0.000692216 ------------------------------------------------------------------- Cartesian Forces: Max 0.060590875 RMS 0.019661203 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= -0.0004750904 Current lowest Hessian eigenvalue = 0.0020902248 Pt 71 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.49401 # OF POINTS ALONG THE PATH = 71 # 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 -1.234162 -0.672914 -0.301029 2 6 0 -1.234696 0.671953 -0.301145 3 1 0 -1.899393 -1.261750 -0.945975 4 1 0 -1.900402 1.260126 -0.946211 5 6 0 -0.175434 -1.358126 0.454922 6 1 0 -0.187397 -2.462146 0.336464 7 1 0 -0.164264 -1.091207 1.537243 8 6 0 -0.176596 1.358179 0.454739 9 1 0 -0.189274 2.462137 0.335874 10 1 0 -0.165323 1.091606 1.537133 11 6 0 1.307109 -0.754080 -0.172380 12 1 0 2.092862 -1.185274 0.486568 13 1 0 1.393097 -1.185256 -1.194086 14 6 0 1.306770 0.754904 -0.172129 15 1 0 1.392981 1.186537 -1.193608 16 1 0 2.091936 1.186240 0.487407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344867 0.000000 3 H 1.097823 2.144023 0.000000 4 H 2.144010 1.097826 2.521876 0.000000 5 C 1.470334 2.411409 2.223474 3.434230 0.000000 6 H 2.168747 3.365406 2.452862 4.293594 1.110421 7 H 2.167694 2.763011 3.034161 3.835426 1.114805 8 C 2.411426 1.470321 3.434248 2.223462 2.716306 9 H 3.365410 2.168746 4.293598 2.452862 3.822143 10 H 2.763112 2.167703 3.835507 3.034122 2.678147 11 C 2.545819 2.917348 3.337339 3.865742 1.719393 12 H 3.457153 3.891327 4.242184 4.896835 2.275092 13 H 2.821796 3.339441 3.302711 4.109558 2.282411 14 C 2.917467 2.546090 3.865904 3.337724 2.656129 15 H 3.340080 2.822406 4.110372 3.303481 3.413632 16 H 3.891145 3.457280 4.896728 4.242579 3.408199 6 7 8 9 10 6 H 0.000000 7 H 1.822602 0.000000 8 C 3.822171 2.677958 0.000000 9 H 4.924283 3.751022 1.110411 0.000000 10 H 3.751166 2.182813 1.114794 1.822623 0.000000 11 C 2.325932 2.280658 2.656368 3.583508 2.914969 12 H 2.617731 2.491462 3.408901 4.305167 3.374503 13 H 2.543815 3.145533 3.413447 4.260065 3.882310 14 C 3.583380 2.914450 1.719674 2.326125 2.280790 15 H 4.260470 3.882097 2.282560 2.543620 3.145516 16 H 4.304516 3.373330 2.275272 2.618166 2.491204 11 12 13 14 15 11 C 0.000000 12 H 1.112452 0.000000 13 H 1.112290 1.820513 0.000000 14 C 1.508984 2.194565 2.194554 0.000000 15 H 2.194601 2.989701 2.371793 1.112276 0.000000 16 H 2.194564 2.371514 2.989947 1.112440 1.820535 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): 4.5884088 4.3400313 2.6479181 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 144.1757292417 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) = 0.270458021181E-01 A.U. after 10 cycles Convg = 0.8877D-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=4.03D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.51D-06 Max=3.23D-05 LinEq1: Iter= 6 NonCon= 49 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 0.003523513 0.001707791 -0.002959673 2 6 0.003529789 -0.001701766 -0.002960437 3 1 -0.002193596 -0.001206612 0.003864324 4 1 -0.002194145 0.001206383 0.003864462 5 6 0.055943282 0.020267576 -0.025563400 6 1 0.002456715 0.001222069 -0.001588263 7 1 -0.000647613 -0.000817377 -0.000973065 8 6 0.055987906 -0.020250793 -0.025553138 9 1 0.002460062 -0.001221701 -0.001587143 10 1 -0.000650123 0.000816048 -0.000973076 11 6 -0.058154076 -0.012430174 0.026753529 12 1 -0.000532177 0.001725709 -0.000493353 13 1 -0.000397467 0.001814910 0.000963433 14 6 -0.058202720 0.012408032 0.026738602 15 1 -0.000395650 -0.001818524 0.000961340 16 1 -0.000533701 -0.001721573 -0.000494143 ------------------------------------------------------------------- Cartesian Forces: Max 0.058202720 RMS 0.018836361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.74344 # OF POINTS ALONG THE PATH = 72 # 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 -1.233049 -0.672462 -0.301820 2 6 0 -1.233581 0.671502 -0.301936 3 1 0 -1.906969 -1.265999 -0.932498 4 1 0 -1.907979 1.264374 -0.932733 5 6 0 -0.159609 -1.352383 0.447523 6 1 0 -0.178778 -2.458013 0.330807 7 1 0 -0.166009 -1.093933 1.533814 8 6 0 -0.160756 1.352440 0.447343 9 1 0 -0.180643 2.458005 0.330220 10 1 0 -0.167075 1.094327 1.533703 11 6 0 1.290561 -0.757432 -0.164727 12 1 0 2.090679 -1.179441 0.485283 13 1 0 1.391332 -1.179036 -1.190783 14 6 0 1.290206 0.758251 -0.164480 15 1 0 1.391220 1.180304 -1.190312 16 1 0 2.089747 1.180421 0.486119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343965 0.000000 3 H 1.097364 2.145919 0.000000 4 H 2.145907 1.097367 2.530373 0.000000 5 C 1.475155 2.410647 2.228270 3.436470 0.000000 6 H 2.167924 3.362564 2.450200 4.294512 1.111939 7 H 2.164663 2.761603 3.023780 3.831439 1.116631 8 C 2.410661 1.475144 3.436487 2.228263 2.704823 9 H 3.362567 2.167923 4.294515 2.450204 3.812251 10 H 2.761700 2.164668 3.831516 3.023735 2.676982 11 C 2.528758 2.903786 3.327508 3.861113 1.682798 12 H 3.453075 3.885410 4.242498 4.896148 2.257240 13 H 2.816779 3.332373 3.309541 4.113672 2.262634 14 C 2.903897 2.529016 3.861265 3.327877 2.632734 15 H 3.333009 2.817388 4.114477 3.310307 3.391472 16 H 3.885228 3.453193 4.896037 4.242877 3.387652 6 7 8 9 10 6 H 0.000000 7 H 1.818820 0.000000 8 C 3.812277 2.676786 0.000000 9 H 4.916018 3.750348 1.111929 0.000000 10 H 3.750495 2.188260 1.116621 1.818838 0.000000 11 C 2.301409 2.262713 2.632966 3.570497 2.904889 12 H 2.609415 2.489853 3.388335 4.291149 3.371448 13 H 2.533034 3.139424 3.391283 4.244127 3.875517 14 C 3.570375 2.904368 1.683056 2.301584 2.262840 15 H 4.244532 3.875304 2.262780 2.532842 3.139417 16 H 4.290516 3.370279 2.257400 2.609827 2.489597 11 12 13 14 15 11 C 0.000000 12 H 1.113910 0.000000 13 H 1.113865 1.816118 0.000000 14 C 1.515684 2.194903 2.194676 0.000000 15 H 2.194716 2.977459 2.359340 1.113851 0.000000 16 H 2.194897 2.359862 2.977720 1.113899 1.816139 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): 4.6171371 4.3970492 2.6687142 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 144.4732952064 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) = 0.177371839294E-01 A.U. after 10 cycles Convg = 0.8654D-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=8.34D-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 0.003977569 0.001292429 -0.002461645 2 6 0.003985220 -0.001286536 -0.002462015 3 1 -0.002070482 -0.001171117 0.003885213 4 1 -0.002070785 0.001171099 0.003885528 5 6 0.051040904 0.018535924 -0.024423041 6 1 0.002457150 0.001133179 -0.001638386 7 1 -0.000357221 -0.000762954 -0.001059572 8 6 0.051095762 -0.018527681 -0.024420016 9 1 0.002460556 -0.001133116 -0.001637365 10 1 -0.000359040 0.000761672 -0.001059999 11 6 -0.053677673 -0.010218563 0.025010022 12 1 -0.000767672 0.001639672 -0.000292481 13 1 -0.000605692 0.001766450 0.000983809 14 6 -0.053734442 0.010204759 0.025001328 15 1 -0.000604793 -0.001769656 0.000982132 16 1 -0.000769361 -0.001635560 -0.000293513 ------------------------------------------------------------------- Cartesian Forces: Max 0.053734442 RMS 0.017351404 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.99286 # OF POINTS ALONG THE PATH = 73 # 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 -1.231707 -0.672086 -0.302530 2 6 0 -1.232237 0.671128 -0.302646 3 1 0 -1.914852 -1.270514 -0.917660 4 1 0 -1.915863 1.268889 -0.917893 5 6 0 -0.144024 -1.346746 0.439869 6 1 0 -0.169395 -2.453902 0.324398 7 1 0 -0.166937 -1.096786 1.529817 8 6 0 -0.145152 1.346804 0.439688 9 1 0 -0.171247 2.453893 0.323815 10 1 0 -0.168010 1.097175 1.529704 11 6 0 1.274066 -0.760356 -0.156984 12 1 0 2.087525 -1.173401 0.484635 13 1 0 1.388747 -1.172420 -1.187165 14 6 0 1.273693 0.761172 -0.156738 15 1 0 1.388636 1.173678 -1.186701 16 1 0 2.086585 1.174397 0.485466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343214 0.000000 3 H 1.096899 2.148064 0.000000 4 H 2.148052 1.096902 2.539403 0.000000 5 C 1.479654 2.409844 2.232605 3.438674 0.000000 6 H 2.167121 3.359855 2.447393 4.295650 1.113451 7 H 2.161388 2.760127 3.012562 3.827068 1.118477 8 C 2.409855 1.479645 3.438689 2.232603 2.693550 9 H 3.359855 2.167119 4.295652 2.447398 3.802508 10 H 2.760221 2.161389 3.827140 3.012509 2.676017 11 C 2.511548 2.889968 3.317844 3.856484 1.646532 12 H 3.447933 3.878519 4.242037 4.894791 2.238719 13 H 2.810639 3.324244 3.316025 4.117395 2.242101 14 C 2.890071 2.511788 3.856626 3.318192 2.609440 15 H 3.324876 2.811243 4.118191 3.316781 3.368577 16 H 3.878337 3.448040 4.894676 4.242398 3.366579 6 7 8 9 10 6 H 0.000000 7 H 1.815160 0.000000 8 C 3.802531 2.675815 0.000000 9 H 4.907796 3.749905 1.113443 0.000000 10 H 3.750055 2.193962 1.118469 1.815176 0.000000 11 C 2.276710 2.243875 2.609659 3.556894 2.893945 12 H 2.599817 2.486136 3.367238 4.276117 3.366767 13 H 2.520878 3.131751 3.368380 4.226913 3.867290 14 C 3.556782 2.893422 1.646757 2.276859 2.243990 15 H 4.227318 3.867077 2.242235 2.520684 3.131749 16 H 4.275505 3.365606 2.238855 2.600202 2.485879 11 12 13 14 15 11 C 0.000000 12 H 1.115345 0.000000 13 H 1.115448 1.811962 0.000000 14 C 1.521528 2.194597 2.194037 0.000000 15 H 2.194067 2.964892 2.346098 1.115435 0.000000 16 H 2.194583 2.347798 2.965169 1.115337 1.811981 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): 4.6471228 4.4557857 2.6897413 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 144.7861062060 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) = 0.933959256457E-02 A.U. after 10 cycles Convg = 0.6180D-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 0.004169576 0.000938423 -0.001945894 2 6 0.004178925 -0.000932970 -0.001946080 3 1 -0.001918052 -0.001096753 0.003823413 4 1 -0.001918006 0.001096991 0.003823901 5 6 0.043899526 0.015762611 -0.022195365 6 1 0.002368871 0.000979604 -0.001659910 7 1 -0.000132255 -0.000731424 -0.001068330 8 6 0.043961324 -0.015763551 -0.022199450 9 1 0.002372297 -0.000979898 -0.001659024 10 1 -0.000133338 0.000730107 -0.001069184 11 6 -0.046768986 -0.007538376 0.022204813 12 1 -0.000904768 0.001505621 -0.000092434 13 1 -0.000718960 0.001670984 0.000938179 14 6 -0.046830493 0.007533638 0.022202064 15 1 -0.000718979 -0.001673554 0.000936941 16 1 -0.000906683 -0.001501452 -0.000093640 ------------------------------------------------------------------- Cartesian Forces: Max 0.046830493 RMS 0.015098264 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 3.24227 # OF POINTS ALONG THE PATH = 74 # 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 -1.230104 -0.671767 -0.303160 2 6 0 -1.230630 0.670811 -0.303276 3 1 0 -1.923465 -1.275432 -0.900662 4 1 0 -1.924475 1.273809 -0.900893 5 6 0 -0.128782 -1.341358 0.431889 6 1 0 -0.158947 -2.449913 0.316787 7 1 0 -0.167186 -1.100096 1.525244 8 6 0 -0.129885 1.341414 0.431705 9 1 0 -0.160784 2.449901 0.316208 10 1 0 -0.168261 1.100479 1.525126 11 6 0 1.257709 -0.762701 -0.149116 12 1 0 2.083425 -1.167008 0.484773 13 1 0 1.385428 -1.165174 -1.183258 14 6 0 1.257311 0.763517 -0.148871 15 1 0 1.385315 1.166422 -1.182798 16 1 0 2.082476 1.168023 0.485599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342578 0.000000 3 H 1.096435 2.150524 0.000000 4 H 2.150512 1.096437 2.549241 0.000000 5 C 1.483766 2.409017 2.236275 3.440919 0.000000 6 H 2.166452 3.357364 2.444403 4.297201 1.114922 7 H 2.157851 2.758715 3.000046 3.822255 1.120315 8 C 2.409026 1.483760 3.440932 2.236278 2.682773 9 H 3.357362 2.166447 4.297200 2.444409 3.793159 10 H 2.758803 2.157846 3.822321 2.999983 2.675686 11 C 2.494236 2.875857 3.308713 3.852121 1.610828 12 H 3.441741 3.870602 4.241032 4.892946 2.219697 13 H 2.803396 3.314961 3.322768 4.121143 2.220939 14 C 2.875949 2.494452 3.852252 3.309033 2.586318 15 H 3.315588 2.803990 4.121927 3.323509 3.344947 16 H 3.870421 3.441833 4.892827 4.241368 3.345078 6 7 8 9 10 6 H 0.000000 7 H 1.811751 0.000000 8 C 3.793179 2.675479 0.000000 9 H 4.899814 3.750239 1.114917 0.000000 10 H 3.750393 2.200575 1.120309 1.811762 0.000000 11 C 2.251813 2.224329 2.586518 3.542522 2.882346 12 H 2.588880 2.480384 3.345705 4.259920 3.360643 13 H 2.507146 3.122631 3.344737 4.208080 3.857781 14 C 3.542423 2.881823 1.611008 2.251929 2.224425 15 H 4.208489 3.857571 2.221053 2.506943 3.122628 16 H 4.259335 3.359495 2.219800 2.589231 2.480121 11 12 13 14 15 11 C 0.000000 12 H 1.116730 0.000000 13 H 1.117026 1.808185 0.000000 14 C 1.526219 2.193376 2.192310 0.000000 15 H 2.192328 2.951787 2.331596 1.117015 0.000000 16 H 2.193354 2.335032 2.952079 1.116724 1.808199 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): 4.6783677 4.5161902 2.7108448 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 145.1137522629 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) = 0.225464857832E-02 A.U. after 10 cycles Convg = 0.5479D-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=3.20D-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 0.004004472 0.000622281 -0.001388981 2 6 0.004015542 -0.000617703 -0.001389230 3 1 -0.001729554 -0.000962816 0.003644361 4 1 -0.001729053 0.000963334 0.003644981 5 6 0.034310220 0.011818905 -0.018757559 6 1 0.002163869 0.000750662 -0.001644089 7 1 0.000010578 -0.000732207 -0.000987670 8 6 0.034371713 -0.011828053 -0.018766977 9 1 0.002167173 -0.000751283 -0.001643348 10 1 0.000010219 0.000730771 -0.000988868 11 6 -0.037132033 -0.004408666 0.018219244 12 1 -0.000920552 0.001306635 0.000100558 13 1 -0.000714032 0.001508217 0.000819263 14 6 -0.037191047 0.004412230 0.018220619 15 1 -0.000714870 -0.001509928 0.000818419 16 1 -0.000922646 -0.001302378 0.000099279 ------------------------------------------------------------------- Cartesian Forces: Max 0.037191047 RMS 0.011997572 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 3.49166 # OF POINTS ALONG THE PATH = 75 # 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 -1.228186 -0.671494 -0.303678 2 6 0 -1.228706 0.670540 -0.303794 3 1 0 -1.933713 -1.280952 -0.879878 4 1 0 -1.934718 1.279332 -0.880106 5 6 0 -0.114132 -1.336557 0.423405 6 1 0 -0.146856 -2.446289 0.306950 7 1 0 -0.166959 -1.104632 1.520001 8 6 0 -0.115206 1.336607 0.423215 9 1 0 -0.148674 2.446273 0.306376 10 1 0 -0.168034 1.105005 1.519876 11 6 0 1.241717 -0.764145 -0.141053 12 1 0 2.078350 -1.160039 0.486080 13 1 0 1.381533 -1.156882 -1.179053 14 6 0 1.241291 0.764964 -0.140806 15 1 0 1.381414 1.158123 -1.178598 16 1 0 2.077388 1.161080 0.486898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342034 0.000000 3 H 1.095999 2.153422 0.000000 4 H 2.153411 1.096000 2.560284 0.000000 5 C 1.487305 2.408222 2.238865 3.443335 0.000000 6 H 2.166111 3.355298 2.441194 4.299512 1.116305 7 H 2.153977 2.757675 2.985285 3.816906 1.122097 8 C 2.408229 1.487304 3.443346 2.238873 2.673164 9 H 3.355292 2.166104 4.299508 2.441197 3.784798 10 H 2.757756 2.153964 3.816966 2.985210 2.677009 11 C 2.476984 2.861432 3.300955 3.848602 1.576259 12 H 3.434469 3.861547 4.239942 4.890983 2.200469 13 H 2.795088 3.304375 3.331029 4.125776 2.199356 14 C 2.861513 2.477169 3.848720 3.301238 2.563571 15 H 3.304996 2.795666 4.126546 3.331744 3.320617 16 H 3.861368 3.434543 4.890862 4.240246 3.323400 6 7 8 9 10 6 H 0.000000 7 H 1.808850 0.000000 8 C 3.784814 2.676800 0.000000 9 H 4.892562 3.752618 1.116302 0.000000 10 H 3.752775 2.209637 1.122094 1.808856 0.000000 11 C 2.226758 2.204404 2.563746 3.527061 2.870506 12 H 2.576445 2.472544 3.323985 4.242336 3.353416 13 H 2.491335 3.112145 3.320388 4.186974 3.847273 14 C 3.526980 2.869989 1.576381 2.226830 2.204471 15 H 4.187392 3.847070 2.199439 2.491113 3.112133 16 H 4.241787 3.352289 2.200530 2.576754 2.472269 11 12 13 14 15 11 C 0.000000 12 H 1.118027 0.000000 13 H 1.118586 1.805057 0.000000 14 C 1.529109 2.190729 2.188862 0.000000 15 H 2.188865 2.937814 2.315005 1.118579 0.000000 16 H 2.190699 2.321119 2.938121 1.118025 1.805067 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): 4.7107428 4.5780025 2.7315782 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 145.4538817936 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) = -0.309836404452E-02 A.U. after 10 cycles Convg = 0.5429D-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 0.003308189 0.000319249 -0.000743309 2 6 0.003320396 -0.000316171 -0.000744001 3 1 -0.001482030 -0.000727765 0.003281667 4 1 -0.001480995 0.000728523 0.003282312 5 6 0.022358103 0.006678312 -0.014075939 6 1 0.001792033 0.000441327 -0.001573179 7 1 0.000049097 -0.000779930 -0.000808317 8 6 0.022407534 -0.006692293 -0.014086701 9 1 0.001794886 -0.000442111 -0.001572541 10 1 0.000049322 0.000778314 -0.000809626 11 6 -0.024694085 -0.001080978 0.013027856 12 1 -0.000786666 0.001014974 0.000271506 13 1 -0.000553272 0.001242642 0.000625439 14 6 -0.024739189 0.001090008 0.013029730 15 1 -0.000554662 -0.001243333 0.000624842 16 1 -0.000788661 -0.001010767 0.000270262 ------------------------------------------------------------------- Cartesian Forces: Max 0.024739189 RMS 0.008067567 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24924 NET REACTION COORDINATE UP TO THIS POINT = 3.74090 # OF POINTS ALONG THE PATH = 76 # 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 -1.225957 -0.671269 -0.303860 2 6 0 -1.226466 0.670316 -0.303978 3 1 0 -1.948054 -1.287179 -0.851429 4 1 0 -1.949048 1.285567 -0.851652 5 6 0 -0.100908 -1.333455 0.413897 6 1 0 -0.132081 -2.443864 0.291919 7 1 0 -0.166874 -1.112928 1.513785 8 6 0 -0.101949 1.333492 0.413699 9 1 0 -0.133875 2.443840 0.291351 10 1 0 -0.167946 1.113283 1.513650 11 6 0 1.227027 -0.763949 -0.132653 12 1 0 2.072281 -1.152248 0.489682 13 1 0 1.377901 -1.146817 -1.174429 14 6 0 1.226573 0.764777 -0.132406 15 1 0 1.377767 1.148057 -1.173980 16 1 0 2.071302 1.153329 0.490488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341585 0.000000 3 H 1.095720 2.156891 0.000000 4 H 2.156883 1.095721 2.572746 0.000000 5 C 1.489765 2.407763 2.239451 3.446231 0.000000 6 H 2.166475 3.354235 2.437812 4.303229 1.117524 7 H 2.149547 2.758071 2.966008 3.811064 1.123716 8 C 2.407769 1.489766 3.446240 2.239461 2.666947 9 H 3.354225 2.166463 4.303220 2.437808 3.779426 10 H 2.758144 2.149524 3.811116 2.965916 2.683371 11 C 2.460697 2.847121 3.297203 3.847717 1.544819 12 H 3.426284 3.851412 4.240269 4.890113 2.182047 13 H 2.786415 3.292778 3.344549 4.133917 2.178185 14 C 2.847196 2.460846 3.847828 3.297439 2.542288 15 H 3.293393 2.786965 4.134671 3.345221 3.296322 16 H 3.851241 3.426332 4.889994 4.240524 3.302795 6 7 8 9 10 6 H 0.000000 7 H 1.807086 0.000000 8 C 3.779439 2.683165 0.000000 9 H 4.887705 3.761121 1.117524 0.000000 10 H 3.761278 2.226211 1.123716 1.807085 0.000000 11 C 2.202169 2.185293 2.542427 3.510234 2.860116 12 H 2.562536 2.462550 3.303325 4.223542 3.346605 13 H 2.472358 3.100641 3.296065 4.162547 3.837117 14 C 3.510181 2.859618 1.544875 2.202190 2.185324 15 H 4.162980 3.836933 2.178227 2.472107 3.100612 16 H 4.223046 3.345518 2.182058 2.562787 2.462254 11 12 13 14 15 11 C 0.000000 12 H 1.119166 0.000000 13 H 1.120111 1.803180 0.000000 14 C 1.528726 2.185681 2.182409 0.000000 15 H 2.182396 2.922589 2.294875 1.120108 0.000000 16 H 2.185648 2.305577 2.922914 1.119167 1.803184 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): 4.7427482 4.6390428 2.7498710 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 145.7884443784 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) = -0.639320423346E-02 A.U. after 10 cycles Convg = 0.6229D-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= 41 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 0.001734639 0.000000119 0.000098015 2 6 0.001745895 0.000000587 0.000096404 3 1 -0.001091338 -0.000300340 0.002597050 4 1 -0.001089822 0.000301141 0.002597457 5 6 0.009231108 0.000780544 -0.008498971 6 1 0.001163134 0.000083171 -0.001407280 7 1 -0.000035098 -0.000890343 -0.000544268 8 6 0.009254823 -0.000792986 -0.008505061 9 1 0.001164873 -0.000083789 -0.001406567 10 1 -0.000034676 0.000888596 -0.000545252 11 6 -0.010353573 0.001479007 0.006996101 12 1 -0.000478347 0.000590626 0.000383866 13 1 -0.000179186 0.000811305 0.000381266 14 6 -0.010372286 -0.001469471 0.006993857 15 1 -0.000180554 -0.000811080 0.000380669 16 1 -0.000479593 -0.000587086 0.000382714 ------------------------------------------------------------------- Cartesian Forces: Max 0.010372286 RMS 0.003729846 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24805 NET REACTION COORDINATE UP TO THIS POINT = 3.98895 # OF POINTS ALONG THE PATH = 77 # 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 -1.224818 -0.671121 -0.302130 2 6 0 -1.225310 0.670167 -0.302251 3 1 0 -1.971529 -1.291387 -0.810919 4 1 0 -1.972494 1.289782 -0.811143 5 6 0 -0.092891 -1.336421 0.402286 6 1 0 -0.116383 -2.445941 0.263193 7 1 0 -0.169238 -1.134280 1.506077 8 6 0 -0.093910 1.336441 0.402084 9 1 0 -0.118159 2.445904 0.262645 10 1 0 -0.170304 1.134598 1.505928 11 6 0 1.218961 -0.761491 -0.124352 12 1 0 2.066520 -1.145328 0.498934 13 1 0 1.380668 -1.136063 -1.168830 14 6 0 1.218493 0.762335 -0.124113 15 1 0 1.380512 1.137311 -1.168396 16 1 0 2.065527 1.146465 0.499712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341288 0.000000 3 H 1.095981 2.159463 0.000000 4 H 2.159457 1.095982 2.581169 0.000000 5 C 1.489994 2.409386 2.236778 3.449965 0.000000 6 H 2.167534 3.355529 2.434806 4.307548 1.118451 7 H 2.144382 2.764302 2.939628 3.807534 1.124742 8 C 2.409393 1.489992 3.449972 2.236777 2.672862 9 H 3.355520 2.167518 4.307536 2.434789 3.784986 10 H 2.764362 2.144352 3.807571 2.939522 2.707389 11 C 2.451902 2.838266 3.306265 3.855487 1.526056 12 H 3.420450 3.843705 4.247692 4.894864 2.170003 13 H 2.784941 3.287028 3.374826 4.154077 2.163313 14 C 2.838354 2.452020 3.855608 3.306449 2.530138 15 H 3.287641 2.785451 4.154821 3.375429 3.279833 16 H 3.843558 3.420470 4.894763 4.247881 3.291350 6 7 8 9 10 6 H 0.000000 7 H 1.807763 0.000000 8 C 3.784998 2.707201 0.000000 9 H 4.891845 3.790310 1.118454 0.000000 10 H 3.790456 2.268879 1.124744 1.807759 0.000000 11 C 2.184194 2.173561 2.530234 3.496432 2.860599 12 H 2.551907 2.452157 3.291811 4.210179 3.348953 13 H 2.451047 3.091494 3.279547 4.138368 3.836111 14 C 3.496417 2.860151 1.526067 2.184176 2.173562 15 H 4.138820 3.835968 2.163326 2.450777 3.091447 16 H 4.209756 3.347946 2.169975 2.552103 2.451847 11 12 13 14 15 11 C 0.000000 12 H 1.119899 0.000000 13 H 1.121332 1.803306 0.000000 14 C 1.523826 2.178650 2.172935 0.000000 15 H 2.172918 2.908787 2.273374 1.121331 0.000000 16 H 2.178629 2.291794 2.909123 1.119903 1.803307 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): 4.7610668 4.6802469 2.7535290 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 145.9771364912 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) = -0.789218232157E-02 A.U. after 10 cycles Convg = 0.5569D-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 -0.000625559 -0.000265084 0.001176958 2 6 -0.000619331 0.000263357 0.001174717 3 1 -0.000408775 0.000294166 0.001508590 4 1 -0.000407485 -0.000293622 0.001508317 5 6 0.001012565 -0.002914379 -0.004430379 6 1 0.000359985 -0.000064378 -0.001102660 7 1 -0.000113657 -0.000975681 -0.000364264 8 6 0.001014595 0.002908989 -0.004429690 9 1 0.000360168 0.000064283 -0.001101663 10 1 -0.000113658 0.000974166 -0.000364450 11 6 -0.000397344 0.000966390 0.002601337 12 1 -0.000139220 0.000137728 0.000391086 13 1 0.000307101 0.000265548 0.000223616 14 6 -0.000396558 -0.000960243 0.002595613 15 1 0.000306372 -0.000265169 0.000222941 16 1 -0.000139200 -0.000136073 0.000389933 ------------------------------------------------------------------- Cartesian Forces: Max 0.004430379 RMS 0.001356865 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 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: 2 CHANGE IN THE REACTION COORDINATE = 0.23861 NET REACTION COORDINATE UP TO THIS POINT = 4.22756 # OF POINTS ALONG THE PATH = 78 # 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 -1.227341 -0.670972 -0.296856 2 6 0 -1.227821 0.670014 -0.296983 3 1 0 -1.993221 -1.288843 -0.779249 4 1 0 -1.994154 1.287237 -0.779486 5 6 0 -0.091173 -1.345173 0.390076 6 1 0 -0.109669 -2.451920 0.225853 7 1 0 -0.172334 -1.167216 1.497942 8 6 0 -0.092189 1.345182 0.389878 9 1 0 -0.111449 2.451872 0.225340 10 1 0 -0.173405 1.167492 1.497785 11 6 0 1.220322 -0.760308 -0.118013 12 1 0 2.062980 -1.142911 0.513267 13 1 0 1.395563 -1.131180 -1.162124 14 6 0 1.219855 0.761168 -0.117789 15 1 0 1.395382 1.132437 -1.161709 16 1 0 2.061991 1.144085 0.514003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340985 0.000000 3 H 1.095919 2.157669 0.000000 4 H 2.157664 1.095920 2.576080 0.000000 5 C 1.489061 2.413502 2.233445 3.452360 0.000000 6 H 2.166609 3.357096 2.431203 4.306192 1.119018 7 H 2.140234 2.776909 2.918222 3.811830 1.124999 8 C 2.413514 1.489057 3.452371 2.233437 2.690355 9 H 3.357091 2.166594 4.306183 2.431179 3.800671 10 H 2.776953 2.140203 3.811849 2.918121 2.747229 11 C 2.455814 2.840995 3.323167 3.868183 1.523234 12 H 3.421292 3.843510 4.259654 4.902771 2.167132 13 H 2.800019 3.297713 3.413986 4.181546 2.159977 14 C 2.841102 2.455919 3.868324 3.323318 2.532467 15 H 3.298323 2.800497 4.182284 3.414530 3.279700 16 H 3.843387 3.421301 4.902690 4.259802 3.293611 6 7 8 9 10 6 H 0.000000 7 H 1.809034 0.000000 8 C 3.800683 2.747066 0.000000 9 H 4.903793 3.836799 1.119021 0.000000 10 H 3.836929 2.334709 1.125001 1.809029 0.000000 11 C 2.179145 2.171722 2.532533 3.494225 2.875707 12 H 2.552746 2.442704 3.294022 4.211117 3.362834 13 H 2.436505 3.087969 3.279403 4.127276 3.849762 14 C 3.494232 2.875316 1.523239 2.179126 2.171716 15 H 4.127726 3.849660 2.159989 2.436259 3.087917 16 H 4.210746 3.361912 2.167103 2.552934 2.442410 11 12 13 14 15 11 C 0.000000 12 H 1.120255 0.000000 13 H 1.121795 1.803474 0.000000 14 C 1.521476 2.175915 2.168522 0.000000 15 H 2.168509 2.903178 2.263617 1.121793 0.000000 16 H 2.175904 2.286996 2.903508 1.120258 1.803473 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): 4.7545664 4.6840663 2.7367221 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 145.9134232918 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) = -0.874153304795E-02 A.U. after 10 cycles Convg = 0.4553D-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=2.95D-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 -0.001094734 -0.000127319 0.001666778 2 6 -0.001092039 0.000125996 0.001665528 3 1 -0.000229846 0.000238665 0.000742307 4 1 -0.000229372 -0.000238356 0.000741839 5 6 0.000283812 -0.002620320 -0.003403973 6 1 0.000097798 0.000061678 -0.000859476 7 1 -0.000034125 -0.000864858 -0.000360251 8 6 0.000284011 0.002617664 -0.003402813 9 1 0.000097791 -0.000061432 -0.000858675 10 1 -0.000034385 0.000863803 -0.000360001 11 6 0.000680605 0.000072802 0.001650074 12 1 -0.000111301 0.000047135 0.000345743 13 1 0.000406459 0.000084087 0.000221419 14 6 0.000680508 -0.000069215 0.001645893 15 1 0.000405853 -0.000083896 0.000220830 16 1 -0.000111037 -0.000046433 0.000344778 ------------------------------------------------------------------- Cartesian Forces: Max 0.003403973 RMS 0.001086637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24680 NET REACTION COORDINATE UP TO THIS POINT = 4.47436 # OF POINTS ALONG THE PATH = 79 # 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 -1.231102 -0.670758 -0.290103 2 6 0 -1.231575 0.669798 -0.290233 3 1 0 -2.010396 -1.285082 -0.755619 4 1 0 -2.011309 1.283474 -0.755868 5 6 0 -0.090135 -1.354262 0.377505 6 1 0 -0.106173 -2.457265 0.186885 7 1 0 -0.173620 -1.202702 1.489251 8 6 0 -0.091151 1.354264 0.377312 9 1 0 -0.107957 2.457208 0.186405 10 1 0 -0.174702 1.202944 1.489088 11 6 0 1.223058 -0.759986 -0.112183 12 1 0 2.058910 -1.141116 0.529588 13 1 0 1.414428 -1.128711 -1.154471 14 6 0 1.222588 0.760857 -0.111973 15 1 0 1.414219 1.129972 -1.154074 16 1 0 2.057925 1.142314 0.530279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340556 0.000000 3 H 1.096083 2.155158 0.000000 4 H 2.155153 1.096084 2.568557 0.000000 5 C 1.488182 2.417763 2.230731 3.454432 0.000000 6 H 2.164392 3.357483 2.426601 4.302495 1.119468 7 H 2.137132 2.791431 2.901719 3.820829 1.125130 8 C 2.417777 1.488179 3.454444 2.230721 2.708526 9 H 3.357482 2.164378 4.302490 2.426577 3.816299 10 H 2.791462 2.137102 3.820832 2.901627 2.789636 11 C 2.462218 2.846261 3.338407 3.879586 1.522311 12 H 3.423056 3.844321 4.269864 4.908943 2.164937 13 H 2.820582 3.314041 3.451514 4.208704 2.159058 14 C 2.846375 2.462313 3.879734 3.338536 2.537038 15 H 3.314634 2.821029 4.209423 3.452010 3.283327 16 H 3.844211 3.423057 4.908872 4.269984 3.297028 6 7 8 9 10 6 H 0.000000 7 H 1.809595 0.000000 8 C 3.816312 2.789495 0.000000 9 H 4.914473 3.885442 1.119470 0.000000 10 H 3.885558 2.405646 1.125133 1.809590 0.000000 11 C 2.176476 2.170552 2.537086 3.494437 2.893250 12 H 2.556810 2.430830 3.297404 4.214383 3.377023 13 H 2.424153 3.084904 3.283030 4.120002 3.866568 14 C 3.494458 2.892902 1.522314 2.176461 2.170543 15 H 4.120441 3.866493 2.159071 2.423934 3.084850 16 H 4.214049 3.376169 2.164913 2.556998 2.430558 11 12 13 14 15 11 C 0.000000 12 H 1.120615 0.000000 13 H 1.122027 1.803210 0.000000 14 C 1.520844 2.174520 2.166581 0.000000 15 H 2.166570 2.899687 2.258683 1.122026 0.000000 16 H 2.174513 2.283430 2.900005 1.120618 1.803207 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): 4.7438379 4.6810104 2.7170492 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 145.8074323522 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) = -0.941125215286E-02 A.U. after 10 cycles Convg = 0.4430D-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 -0.000853377 -0.000067185 0.001507157 2 6 -0.000852409 0.000066762 0.001506843 3 1 -0.000185664 0.000134495 0.000469419 4 1 -0.000185487 -0.000134343 0.000469220 5 6 0.000181607 -0.002030574 -0.002665774 6 1 0.000058034 0.000129125 -0.000675772 7 1 -0.000002331 -0.000713027 -0.000354040 8 6 0.000181117 0.002029055 -0.002664906 9 1 0.000058126 -0.000128845 -0.000675276 10 1 -0.000002627 0.000712372 -0.000353759 11 6 0.000583842 -0.000008446 0.001234455 12 1 -0.000119791 0.000046094 0.000270714 13 1 0.000338030 0.000057051 0.000215394 14 6 0.000582997 0.000010080 0.001231445 15 1 0.000337476 -0.000056964 0.000214852 16 1 -0.000119541 -0.000045650 0.000270029 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665774 RMS 0.000860138 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 4.72371 # OF POINTS ALONG THE PATH = 80 # 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 -1.234873 -0.670532 -0.282977 2 6 0 -1.235343 0.669571 -0.283107 3 1 0 -2.025876 -1.281457 -0.733813 4 1 0 -2.026779 1.279847 -0.734064 5 6 0 -0.089167 -1.363235 0.364854 6 1 0 -0.103069 -2.461693 0.147114 7 1 0 -0.174365 -1.239478 1.480005 8 6 0 -0.090186 1.363232 0.364666 9 1 0 -0.104855 2.461628 0.146658 10 1 0 -0.175462 1.239696 1.479837 11 6 0 1.225734 -0.759728 -0.106444 12 1 0 2.054317 -1.139207 0.546238 13 1 0 1.433702 -1.126636 -1.146382 14 6 0 1.225260 0.760606 -0.106248 15 1 0 1.433461 1.127899 -1.146002 16 1 0 2.053333 1.140425 0.546887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340103 0.000000 3 H 1.096435 2.152810 0.000000 4 H 2.152806 1.096436 2.561305 0.000000 5 C 1.487335 2.421957 2.228138 3.456566 0.000000 6 H 2.161994 3.357372 2.422019 4.298402 1.119916 7 H 2.134592 2.806903 2.886320 3.831519 1.125227 8 C 2.421971 1.487333 3.456578 2.228128 2.726467 9 H 3.357373 2.161982 4.298400 2.421997 3.831114 10 H 2.806926 2.134564 3.831513 2.886234 2.832999 11 C 2.468544 2.851493 3.352427 3.890067 1.521614 12 H 3.424329 3.844653 4.278638 4.913893 2.162779 13 H 2.841618 3.330977 3.487530 4.235103 2.158459 14 C 2.851604 2.468630 3.890212 3.352540 2.541724 15 H 3.331542 2.842035 4.235789 3.487985 3.287375 16 H 3.844547 3.424322 4.913823 4.278737 3.300267 6 7 8 9 10 6 H 0.000000 7 H 1.809832 0.000000 8 C 3.831128 2.832872 0.000000 9 H 4.923321 3.934569 1.119918 0.000000 10 H 3.934675 2.479174 1.125229 1.809827 0.000000 11 C 2.174096 2.169621 2.541762 3.494519 2.911587 12 H 2.561754 2.418469 3.300615 4.217547 3.391563 13 H 2.411881 3.081642 3.287088 4.112755 3.884066 14 C 3.494547 2.911268 1.521616 2.174084 2.169612 15 H 4.113179 3.884004 2.158471 2.411684 3.081585 16 H 4.217244 3.390765 2.162758 2.561940 2.418218 11 12 13 14 15 11 C 0.000000 12 H 1.120958 0.000000 13 H 1.122205 1.802855 0.000000 14 C 1.520335 2.173100 2.164951 0.000000 15 H 2.164941 2.896362 2.254535 1.122203 0.000000 16 H 2.173096 2.279633 2.896666 1.120960 1.802851 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): 4.7322902 4.6779157 2.6978408 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 145.7001409411 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) = -0.993608678698E-02 A.U. after 10 cycles Convg = 0.4357D-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=3.69D-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 -0.000598709 -0.000069121 0.001199507 2 6 -0.000598613 0.000069117 0.001199812 3 1 -0.000119333 0.000100073 0.000351268 4 1 -0.000119271 -0.000099985 0.000351271 5 6 0.000125280 -0.001565269 -0.002021014 6 1 0.000041288 0.000176345 -0.000510013 7 1 0.000005852 -0.000571339 -0.000346620 8 6 0.000124581 0.001564408 -0.002020428 9 1 0.000041434 -0.000176117 -0.000509726 10 1 0.000005596 0.000570955 -0.000346390 11 6 0.000406435 -0.000032238 0.000941779 12 1 -0.000109858 0.000039776 0.000195226 13 1 0.000249984 0.000047596 0.000190719 14 6 0.000405424 0.000032836 0.000939618 15 1 0.000249542 -0.000047561 0.000190233 16 1 -0.000109633 -0.000039477 0.000194758 ------------------------------------------------------------------- Cartesian Forces: Max 0.002021014 RMS 0.000659545 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 4.97315 # OF POINTS ALONG THE PATH = 81 # 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 -1.238367 -0.670306 -0.275747 2 6 0 -1.238837 0.669347 -0.275873 3 1 0 -2.040322 -1.277923 -0.712412 4 1 0 -2.041222 1.276311 -0.712658 5 6 0 -0.088232 -1.372165 0.352230 6 1 0 -0.100097 -2.465271 0.106905 7 1 0 -0.175024 -1.277285 1.470160 8 6 0 -0.089254 1.372158 0.352046 9 1 0 -0.101882 2.465200 0.106467 10 1 0 -0.176138 1.277486 1.469989 11 6 0 1.228153 -0.759496 -0.100711 12 1 0 2.049437 -1.137325 0.562604 13 1 0 1.452458 -1.124567 -1.138089 14 6 0 1.227673 0.760377 -0.100527 15 1 0 1.452184 1.125827 -1.137726 16 1 0 2.048454 1.138560 0.563211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339653 0.000000 3 H 1.096817 2.150535 0.000000 4 H 2.150531 1.096818 2.554234 0.000000 5 C 1.486531 2.426144 2.225534 3.458697 0.000000 6 H 2.159625 3.356944 2.417758 4.294076 1.120359 7 H 2.132443 2.823067 2.871056 3.842948 1.125301 8 C 2.426158 1.486529 3.458709 2.225525 2.744324 9 H 3.356945 2.159615 4.294075 2.417739 3.845251 10 H 2.823087 2.132416 3.842938 2.870974 2.877111 11 C 2.474332 2.856276 3.365394 3.899719 1.520983 12 H 3.424996 3.844457 4.286206 4.917868 2.160795 13 H 2.861909 3.347329 3.521964 4.260400 2.157795 14 C 2.856381 2.474410 3.899854 3.365497 2.546435 15 H 3.347860 2.862300 4.261045 3.522388 3.291325 16 H 3.844352 3.424983 4.917794 4.286288 3.303586 6 7 8 9 10 6 H 0.000000 7 H 1.809803 0.000000 8 C 3.845267 2.876993 0.000000 9 H 4.930471 3.983868 1.120361 0.000000 10 H 3.983969 2.554772 1.125303 1.809798 0.000000 11 C 2.171871 2.169020 2.546468 3.494363 2.930602 12 H 2.567410 2.406548 3.303913 4.220713 3.407029 13 H 2.399567 3.078146 3.291051 4.105035 3.901827 14 C 3.494396 2.930305 1.520985 2.171862 2.169011 15 H 4.105444 3.901772 2.157807 2.399387 3.078086 16 H 4.220437 3.406277 2.160777 2.567593 2.406316 11 12 13 14 15 11 C 0.000000 12 H 1.121271 0.000000 13 H 1.122383 1.802471 0.000000 14 C 1.519873 2.171707 2.163348 0.000000 15 H 2.163338 2.893042 2.250394 1.122382 0.000000 16 H 2.171705 2.275886 2.893333 1.121273 1.802467 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): 4.7198213 4.6759115 2.6794297 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 145.5958078551 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) = -0.103340377078E-01 A.U. after 10 cycles Convg = 0.4477D-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 -0.000391674 -0.000079383 0.000910451 2 6 -0.000391893 0.000079517 0.000910976 3 1 -0.000060171 0.000081351 0.000266640 4 1 -0.000060130 -0.000081304 0.000266742 5 6 0.000078847 -0.001182721 -0.001470253 6 1 0.000028359 0.000209983 -0.000363890 7 1 0.000010594 -0.000441665 -0.000338266 8 6 0.000078165 0.001182237 -0.001469880 9 1 0.000028524 -0.000209823 -0.000363726 10 1 0.000010403 0.000441444 -0.000338103 11 6 0.000256119 -0.000048933 0.000701054 12 1 -0.000094687 0.000031975 0.000132644 13 1 0.000173544 0.000040059 0.000162070 14 6 0.000255250 0.000049074 0.000699541 15 1 0.000173230 -0.000040038 0.000161654 16 1 -0.000094480 -0.000031774 0.000132344 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470253 RMS 0.000490167 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 5.22259 # OF POINTS ALONG THE PATH = 82 # 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 -1.241555 -0.670085 -0.268443 2 6 0 -1.242027 0.669127 -0.268564 3 1 0 -2.053882 -1.274447 -0.691201 4 1 0 -2.054782 1.272834 -0.691436 5 6 0 -0.087326 -1.381063 0.339634 6 1 0 -0.097245 -2.467991 0.066365 7 1 0 -0.175645 -1.315961 1.459633 8 6 0 -0.088353 1.381053 0.339453 9 1 0 -0.099029 2.467914 0.065939 10 1 0 -0.176776 1.316150 1.459459 11 6 0 1.230301 -0.759290 -0.094964 12 1 0 2.044315 -1.135499 0.578637 13 1 0 1.470607 -1.122448 -1.129633 14 6 0 1.229814 0.760174 -0.094793 15 1 0 1.470302 1.123706 -1.129287 16 1 0 2.043333 1.136748 0.579206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339211 0.000000 3 H 1.097202 2.148304 0.000000 4 H 2.148300 1.097203 2.547281 0.000000 5 C 1.485763 2.430333 2.222910 3.460803 0.000000 6 H 2.157316 3.356220 2.413894 4.289521 1.120797 7 H 2.130627 2.839790 2.855799 3.854882 1.125361 8 C 2.430346 1.485761 3.460814 2.222901 2.762117 9 H 3.356220 2.157306 4.289519 2.413877 3.858713 10 H 2.839812 2.130601 3.854875 2.855719 2.921810 11 C 2.479542 2.860580 3.377387 3.908590 1.520401 12 H 3.425070 3.843757 4.292670 4.920951 2.159009 13 H 2.881337 3.362969 3.554905 4.284596 2.157031 14 C 2.860675 2.479614 3.908714 3.377481 2.551173 15 H 3.363467 2.881704 4.285199 3.555302 3.295118 16 H 3.843650 3.425051 4.920871 4.292738 3.307035 6 7 8 9 10 6 H 0.000000 7 H 1.809563 0.000000 8 C 3.858730 2.921696 0.000000 9 H 4.935905 4.033108 1.120799 0.000000 10 H 4.033208 2.632112 1.125364 1.809558 0.000000 11 C 2.169808 2.168719 2.551203 3.493974 2.950178 12 H 2.573760 2.395192 3.307343 4.223904 3.423402 13 H 2.387269 3.074393 3.294858 4.096810 3.919698 14 C 3.494010 2.949897 1.520404 2.169801 2.168710 15 H 4.097203 3.919646 2.157043 2.387103 3.074330 16 H 4.223651 3.422689 2.158994 2.573939 2.394977 11 12 13 14 15 11 C 0.000000 12 H 1.121557 0.000000 13 H 1.122573 1.802081 0.000000 14 C 1.519464 2.170367 2.161745 0.000000 15 H 2.161735 2.889723 2.246155 1.122572 0.000000 16 H 2.170365 2.272247 2.890002 1.121559 1.802077 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): 4.7064674 4.6750987 2.6618132 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 145.4948586998 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) = -0.106237186203E-01 A.U. after 10 cycles Convg = 0.4645D-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 -0.000235103 -0.000089403 0.000659301 2 6 -0.000235377 0.000089553 0.000659797 3 1 -0.000013567 0.000066798 0.000197303 4 1 -0.000013514 -0.000066775 0.000197421 5 6 0.000041059 -0.000855552 -0.001005738 6 1 0.000017742 0.000235187 -0.000235700 7 1 0.000014776 -0.000322650 -0.000329914 8 6 0.000040484 0.000855282 -0.001005531 9 1 0.000017912 -0.000235081 -0.000235598 10 1 0.000014643 0.000322515 -0.000329807 11 6 0.000144112 -0.000061592 0.000496941 12 1 -0.000080077 0.000025345 0.000081951 13 1 0.000111752 0.000033112 0.000136080 14 6 0.000143488 0.000061560 0.000495962 15 1 0.000111557 -0.000033085 0.000135740 16 1 -0.000079888 -0.000025216 0.000081792 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005738 RMS 0.000349260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 5.47203 # OF POINTS ALONG THE PATH = 83 # 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 -1.244490 -0.669869 -0.261064 2 6 0 -1.244964 0.668912 -0.261178 3 1 0 -2.066690 -1.271046 -0.670050 4 1 0 -2.067592 1.269432 -0.670271 5 6 0 -0.086445 -1.389861 0.327033 6 1 0 -0.094519 -2.469780 0.025608 7 1 0 -0.176207 -1.355211 1.448326 8 6 0 -0.087477 1.389849 0.326855 9 1 0 -0.096301 2.469696 0.025190 10 1 0 -0.177356 1.355393 1.448148 11 6 0 1.232224 -0.759110 -0.089197 12 1 0 2.038942 -1.133721 0.594440 13 1 0 1.488283 -1.120306 -1.120987 14 6 0 1.231732 0.759995 -0.089036 15 1 0 1.487951 1.121562 -1.120656 16 1 0 2.037960 1.134982 0.594975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338782 0.000000 3 H 1.097586 2.146124 0.000000 4 H 2.146121 1.097588 2.540478 0.000000 5 C 1.485030 2.434482 2.220284 3.462859 0.000000 6 H 2.155062 3.355169 2.410469 4.284737 1.121225 7 H 2.129070 2.856873 2.840516 3.867111 1.125414 8 C 2.434495 1.485028 3.462870 2.220274 2.779710 9 H 3.355168 2.155053 4.284734 2.410454 3.871354 10 H 2.856898 2.129046 3.867108 2.840437 2.966746 11 C 2.484274 2.864487 3.388555 3.916812 1.519863 12 H 3.424613 3.842604 4.298140 4.923237 2.157403 13 H 2.900071 3.378048 3.586628 4.307927 2.156198 14 C 2.864574 2.484341 3.916924 3.388643 2.555893 15 H 3.378514 2.900416 4.308491 3.587004 3.298753 16 H 3.842495 3.424589 4.923151 4.298196 3.310547 6 7 8 9 10 6 H 0.000000 7 H 1.809161 0.000000 8 C 3.871373 2.966635 0.000000 9 H 4.939476 4.081864 1.121227 0.000000 10 H 4.081964 2.710604 1.125417 1.809157 0.000000 11 C 2.167907 2.168639 2.555921 3.493315 2.970096 12 H 2.580751 2.384338 3.310840 4.227047 3.440419 13 H 2.375083 3.070355 3.298506 4.088122 3.937498 14 C 3.493355 2.969827 1.519866 2.167901 2.168631 15 H 4.088504 3.937448 2.156209 2.374928 3.070289 16 H 4.226813 3.439739 2.157389 2.580928 2.384137 11 12 13 14 15 11 C 0.000000 12 H 1.121823 0.000000 13 H 1.122773 1.801692 0.000000 14 C 1.519105 2.169076 2.160156 0.000000 15 H 2.160146 2.886424 2.241868 1.122772 0.000000 16 H 2.169075 2.268703 2.886692 1.121824 1.801688 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): 4.6925761 4.6752142 2.6449536 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 145.3974946188 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) = -0.108212243016E-01 A.U. after 10 cycles Convg = 0.4593D-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 -0.000119975 -0.000098219 0.000442086 2 6 -0.000120180 0.000098341 0.000442381 3 1 0.000022693 0.000054906 0.000139731 4 1 0.000022760 -0.000054893 0.000139825 5 6 0.000010667 -0.000574591 -0.000615032 6 1 0.000009061 0.000252438 -0.000123866 7 1 0.000018355 -0.000214004 -0.000319738 8 6 0.000010214 0.000574449 -0.000614955 9 1 0.000009232 -0.000252368 -0.000123798 10 1 0.000018273 0.000213917 -0.000319673 11 6 0.000064675 -0.000071039 0.000322737 12 1 -0.000067158 0.000020071 0.000040336 13 1 0.000062092 0.000026889 0.000113851 14 6 0.000064292 0.000070955 0.000322230 15 1 0.000061999 -0.000026854 0.000113598 16 1 -0.000066999 -0.000019999 0.000040288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615032 RMS 0.000234147 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 5.72148 # OF POINTS ALONG THE PATH = 84 # 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 -1.247245 -0.669660 -0.253603 2 6 0 -1.247721 0.668703 -0.253713 3 1 0 -2.078890 -1.267754 -0.648802 4 1 0 -2.079794 1.266136 -0.649013 5 6 0 -0.085582 -1.398468 0.314384 6 1 0 -0.091923 -2.470556 -0.015256 7 1 0 -0.176685 -1.394705 1.436153 8 6 0 -0.086619 1.398454 0.314207 9 1 0 -0.093704 2.470466 -0.015669 10 1 0 -0.177855 1.394883 1.435969 11 6 0 1.233985 -0.758951 -0.083403 12 1 0 2.033292 -1.131985 0.610137 13 1 0 1.505663 -1.118176 -1.112103 14 6 0 1.233488 0.759838 -0.083248 15 1 0 1.505313 1.119435 -1.111780 16 1 0 2.032308 1.133253 0.610650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338363 0.000000 3 H 1.097967 2.144016 0.000000 4 H 2.144013 1.097968 2.533889 0.000000 5 C 1.484329 2.438544 2.217676 3.464841 0.000000 6 H 2.152860 3.353756 2.407520 4.279737 1.121640 7 H 2.127691 2.874095 2.825162 3.879409 1.125469 8 C 2.438556 1.484327 3.464851 2.217667 2.796922 9 H 3.353754 2.152851 4.279732 2.407507 3.882995 10 H 2.874124 2.127669 3.879412 2.825083 3.011524 11 C 2.488663 2.868112 3.399073 3.924541 1.519366 12 H 3.423700 3.841063 4.302720 4.924827 2.155948 13 H 2.918337 3.392771 3.617463 4.330692 2.155340 14 C 2.868192 2.488727 3.924644 3.399156 2.560536 15 H 3.393215 2.918669 4.331227 3.617825 3.302230 16 H 3.840950 3.423670 4.924734 4.302765 3.314037 6 7 8 9 10 6 H 0.000000 7 H 1.808654 0.000000 8 C 3.883016 3.011414 0.000000 9 H 4.941023 4.129676 1.121641 0.000000 10 H 4.129778 2.789589 1.125472 1.808649 0.000000 11 C 2.166165 2.168692 2.560563 3.492346 2.990115 12 H 2.588325 2.373883 3.314320 4.230059 3.457779 13 H 2.363110 3.066003 3.301992 4.079031 3.955044 14 C 3.492390 2.989854 1.519369 2.166161 2.168685 15 H 4.079408 3.954994 2.155351 2.362964 3.065933 16 H 4.229842 3.457120 2.155936 2.588501 2.373694 11 12 13 14 15 11 C 0.000000 12 H 1.122071 0.000000 13 H 1.122976 1.801304 0.000000 14 C 1.518789 2.167825 2.158601 0.000000 15 H 2.158591 2.883168 2.237612 1.122976 0.000000 16 H 2.167825 2.265239 2.883430 1.122073 1.801299 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): 4.6785805 4.6758925 2.6288085 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 145.3038649413 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) = -0.109401037510E-01 A.U. after 10 cycles Convg = 0.4199D-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 -0.000034035 -0.000105980 0.000252912 2 6 -0.000034166 0.000106058 0.000253000 3 1 0.000051730 0.000045495 0.000091160 4 1 0.000051799 -0.000045477 0.000091209 5 6 -0.000014078 -0.000337457 -0.000283733 6 1 0.000002015 0.000262232 -0.000026659 7 1 0.000021189 -0.000116423 -0.000306510 8 6 -0.000014390 0.000337420 -0.000283769 9 1 0.000002190 -0.000262212 -0.000026608 10 1 0.000021151 0.000116370 -0.000306505 11 6 0.000007905 -0.000078136 0.000172687 12 1 -0.000055879 0.000015944 0.000005203 13 1 0.000021316 0.000021574 0.000094952 14 6 0.000007734 0.000078064 0.000172609 15 1 0.000021302 -0.000021539 0.000094823 16 1 -0.000055783 -0.000015934 0.000005229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337457 RMS 0.000145880 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.97094 # OF POINTS ALONG THE PATH = 85 # 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 -1.249877 -0.669458 -0.246053 2 6 0 -1.250353 0.668498 -0.246163 3 1 0 -2.090583 -1.264595 -0.627334 4 1 0 -2.091486 1.262969 -0.627546 5 6 0 -0.084731 -1.406813 0.301654 6 1 0 -0.089461 -2.470266 -0.056138 7 1 0 -0.177055 -1.434169 1.423058 8 6 0 -0.085774 1.406799 0.301471 9 1 0 -0.091238 2.470167 -0.056570 10 1 0 -0.178260 1.434362 1.422860 11 6 0 1.235630 -0.758810 -0.077582 12 1 0 2.027344 -1.130295 0.625809 13 1 0 1.522873 -1.116082 -1.102949 14 6 0 1.235134 0.759698 -0.077415 15 1 0 1.522547 1.117367 -1.102597 16 1 0 2.026344 1.131545 0.626354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337956 0.000000 3 H 1.098340 2.141992 0.000000 4 H 2.141989 1.098341 2.527564 0.000000 5 C 1.483658 2.442477 2.215105 3.466730 0.000000 6 H 2.150708 3.351958 2.405077 4.274536 1.122038 7 H 2.126420 2.891277 2.809708 3.891604 1.125531 8 C 2.442491 1.483656 3.466740 2.215094 2.813612 9 H 3.351954 2.150698 4.274530 2.405064 3.893500 10 H 2.891313 2.126398 3.891613 2.809622 3.055835 11 C 2.492812 2.871540 3.409068 3.931890 1.518908 12 H 3.422381 3.839179 4.306475 4.925787 2.154623 13 H 2.936305 3.407285 3.647647 4.353101 2.154489 14 C 2.871621 2.492878 3.931993 3.409154 2.565055 15 H 3.407748 2.936654 4.353657 3.648029 3.305563 16 H 3.839053 3.422344 4.925679 4.306514 3.317428 6 7 8 9 10 6 H 0.000000 7 H 1.808091 0.000000 8 C 3.893524 3.055714 0.000000 9 H 4.940433 4.176183 1.122040 0.000000 10 H 4.176295 2.868532 1.125534 1.808087 0.000000 11 C 2.164580 2.168804 2.565083 3.491033 3.010053 12 H 2.596428 2.363752 3.317726 4.232890 3.475262 13 H 2.351435 3.061315 3.305310 4.069576 3.972195 14 C 3.491085 3.009776 1.518911 2.164579 2.168797 15 H 4.069983 3.972143 2.154501 2.351286 3.061236 16 H 4.232667 3.474564 2.154612 2.596622 2.363556 11 12 13 14 15 11 C 0.000000 12 H 1.122306 0.000000 13 H 1.123179 1.800916 0.000000 14 C 1.518508 2.166609 2.157097 0.000000 15 H 2.157086 2.879963 2.233450 1.123179 0.000000 16 H 2.166609 2.261840 2.880244 1.122307 1.800911 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): 4.6768474 4.6648146 2.6133477 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 145.2140819643 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) = -0.109916393695E-01 A.U. after 10 cycles Convg = 0.4483D-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 0.000032270 -0.000112810 0.000086703 2 6 0.000032230 0.000112863 0.000086669 3 1 0.000075490 0.000038201 0.000049231 4 1 0.000075525 -0.000038146 0.000049228 5 6 -0.000034634 -0.000141318 0.000000870 6 1 -0.000003663 0.000265732 0.000057901 7 1 0.000023275 -0.000030204 -0.000290261 8 6 -0.000034685 0.000141463 0.000000790 9 1 -0.000003465 -0.000265997 0.000058009 10 1 0.000023303 0.000030184 -0.000290575 11 6 -0.000033956 -0.000083438 0.000042131 12 1 -0.000045749 0.000012674 -0.000025141 13 1 -0.000013025 0.000017141 0.000078463 14 6 -0.000033937 0.000083631 0.000042470 15 1 -0.000013044 -0.000017185 0.000078730 16 1 -0.000045931 -0.000012790 -0.000025219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290575 RMS 0.000098186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24950 NET REACTION COORDINATE UP TO THIS POINT = 6.22044 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000847 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 -6.22044 2 -0.12260 -5.97094 3 -0.12248 -5.72148 4 -0.12228 -5.47203 5 -0.12199 -5.22259 6 -0.12159 -4.97315 7 -0.12107 -4.72371 8 -0.12039 -4.47436 9 -0.11953 -4.22756 10 -0.11805 -3.98895 11 -0.11475 -3.74090 12 -0.10940 -3.49166 13 -0.10231 -3.24227 14 -0.09392 -2.99286 15 -0.08461 -2.74344 16 -0.07474 -2.49401 17 -0.06462 -2.24460 18 -0.05447 -1.99519 19 -0.04452 -1.74578 20 -0.03492 -1.49639 21 -0.02587 -1.24700 22 -0.01757 -0.99762 23 -0.01037 -0.74823 24 -0.00472 -0.49884 25 -0.00116 -0.24946 26 0.00000 0.00000 27 -0.00095 0.24939 28 -0.00328 0.49870 29 -0.00627 0.74802 30 -0.00942 0.99733 31 -0.01246 1.24665 32 -0.01526 1.49599 33 -0.01777 1.74537 34 -0.01996 1.99477 35 -0.02186 2.24418 36 -0.02347 2.49360 37 -0.02484 2.74302 38 -0.02600 2.99242 39 -0.02696 3.24180 40 -0.02777 3.49115 41 -0.02845 3.74048 42 -0.02904 3.98980 43 -0.02954 4.23912 44 -0.02999 4.48845 45 -0.03038 4.73780 46 -0.03074 4.98716 47 -0.03108 5.23655 48 -0.03139 5.48594 49 -0.03167 5.73535 50 -0.03195 5.98476 51 -0.03221 6.23417 52 -0.03245 6.48358 53 -0.03268 6.73300 54 -0.03291 6.98241 55 -0.03312 7.23183 56 -0.03333 7.48124 57 -0.03353 7.73064 58 -0.03372 7.98005 59 -0.03391 8.22945 60 -0.03409 8.47885 61 -0.03427 8.72825 62 -0.03444 8.97766 63 -0.03461 9.22707 64 -0.03478 9.47649 65 -0.03494 9.72590 66 -0.03510 9.97529 67 -0.03525 10.22466 68 -0.03539 10.47403 69 -0.03552 10.72340 70 -0.03565 10.97278 71 -0.03577 11.22217 72 -0.03589 11.47157 73 -0.03600 11.72098 74 -0.03610 11.97039 75 -0.03620 12.21979 76 -0.03630 12.46919 77 -0.03639 12.71858 78 -0.03647 12.96797 79 -0.03656 13.21736 80 -0.03663 13.46674 81 -0.03671 13.71611 82 -0.03678 13.96540 83 -0.03684 14.21475 84 -0.03690 14.46378 85 -0.03695 14.71310 86 -0.03699 14.96173 87 -0.03703 15.20967 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 95 Total number of Hessian calculations: 87 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 -1.249877 -0.669458 -0.246053 2 6 0 -1.250353 0.668498 -0.246163 3 1 0 -2.090583 -1.264595 -0.627334 4 1 0 -2.091486 1.262969 -0.627546 5 6 0 -0.084731 -1.406813 0.301654 6 1 0 -0.089461 -2.470266 -0.056138 7 1 0 -0.177055 -1.434169 1.423058 8 6 0 -0.085774 1.406799 0.301471 9 1 0 -0.091238 2.470167 -0.056570 10 1 0 -0.178260 1.434362 1.422860 11 6 0 1.235630 -0.758810 -0.077582 12 1 0 2.027344 -1.130295 0.625809 13 1 0 1.522873 -1.116082 -1.102949 14 6 0 1.235134 0.759698 -0.077415 15 1 0 1.522547 1.117367 -1.102597 16 1 0 2.026344 1.131545 0.626354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337956 0.000000 3 H 1.098340 2.141992 0.000000 4 H 2.141989 1.098341 2.527564 0.000000 5 C 1.483658 2.442477 2.215105 3.466730 0.000000 6 H 2.150708 3.351958 2.405077 4.274536 1.122038 7 H 2.126420 2.891277 2.809708 3.891604 1.125531 8 C 2.442491 1.483656 3.466740 2.215094 2.813612 9 H 3.351954 2.150698 4.274530 2.405064 3.893500 10 H 2.891313 2.126398 3.891613 2.809622 3.055835 11 C 2.492812 2.871540 3.409068 3.931890 1.518908 12 H 3.422381 3.839179 4.306475 4.925787 2.154623 13 H 2.936305 3.407285 3.647647 4.353101 2.154489 14 C 2.871621 2.492878 3.931993 3.409154 2.565055 15 H 3.407748 2.936654 4.353657 3.648029 3.305563 16 H 3.839053 3.422344 4.925679 4.306514 3.317428 6 7 8 9 10 6 H 0.000000 7 H 1.808091 0.000000 8 C 3.893524 3.055714 0.000000 9 H 4.940433 4.176183 1.122040 0.000000 10 H 4.176295 2.868532 1.125534 1.808087 0.000000 11 C 2.164580 2.168804 2.565083 3.491033 3.010053 12 H 2.596428 2.363752 3.317726 4.232890 3.475262 13 H 2.351435 3.061315 3.305310 4.069576 3.972195 14 C 3.491085 3.009776 1.518911 2.164579 2.168797 15 H 4.069983 3.972143 2.154501 2.351286 3.061236 16 H 4.232667 3.474564 2.154612 2.596622 2.363556 11 12 13 14 15 11 C 0.000000 12 H 1.122306 0.000000 13 H 1.123179 1.800916 0.000000 14 C 1.518508 2.166609 2.157097 0.000000 15 H 2.157086 2.879963 2.233450 1.123179 0.000000 16 H 2.166609 2.261840 2.880244 1.122307 1.800911 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): 4.6768474 4.6648146 2.6133477 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.42145 -1.15782 -1.15350 -0.88313 -0.83610 Alpha occ. eigenvalues -- -0.64910 -0.62438 -0.60059 -0.53205 -0.50181 Alpha occ. eigenvalues -- -0.50071 -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 4.167293 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167290 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.875936 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.875938 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129436 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.917460 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.913162 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.129435 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917461 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913164 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.149958 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.924553 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.922198 0.000000 0.000000 0.000000 14 C 0.000000 4.149957 0.000000 0.000000 15 H 0.000000 0.000000 0.922200 0.000000 16 H 0.000000 0.000000 0.000000 0.924556 Mulliken atomic charges: 1 1 C -0.167293 2 C -0.167290 3 H 0.124064 4 H 0.124062 5 C -0.129436 6 H 0.082540 7 H 0.086838 8 C -0.129435 9 H 0.082539 10 H 0.086836 11 C -0.149958 12 H 0.075447 13 H 0.077802 14 C -0.149957 15 H 0.077800 16 H 0.075444 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043230 2 C -0.043228 5 C 0.039941 8 C 0.039940 11 C 0.003290 14 C 0.003286 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129255 2 C -0.129243 3 H 0.097316 4 H 0.097313 5 C -0.015029 6 H 0.024776 7 H 0.020130 8 C -0.015033 9 H 0.024775 10 H 0.020127 11 C -0.023389 12 H 0.011029 13 H 0.014425 14 C -0.023386 15 H 0.014424 16 H 0.011023 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.031939 2 C -0.031930 3 H 0.000000 4 H 0.000000 5 C 0.029877 6 H 0.000000 7 H 0.000000 8 C 0.029869 9 H 0.000000 10 H 0.000000 11 C 0.002065 12 H 0.000000 13 H 0.000000 14 C 0.002061 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= 0.0001 Z= 0.1330 Tot= 0.2436 N-N= 1.452140819643D+02 E-N=-2.460018756788D+02 KE=-2.164044921127D+01 Exact polarizability: 43.672 -0.007 63.455 4.367 0.000 37.293 Approx polarizability: 26.955 -0.006 43.767 2.905 -0.001 24.595 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032270 -0.000112810 0.000086703 2 6 0.000032230 0.000112863 0.000086669 3 1 0.000075490 0.000038201 0.000049231 4 1 0.000075525 -0.000038146 0.000049228 5 6 -0.000034634 -0.000141318 0.000000870 6 1 -0.000003663 0.000265732 0.000057901 7 1 0.000023275 -0.000030204 -0.000290261 8 6 -0.000034685 0.000141463 0.000000790 9 1 -0.000003465 -0.000265997 0.000058009 10 1 0.000023303 0.000030184 -0.000290575 11 6 -0.000033956 -0.000083438 0.000042131 12 1 -0.000045749 0.000012674 -0.000025141 13 1 -0.000013025 0.000017141 0.000078463 14 6 -0.000033937 0.000083631 0.000042470 15 1 -0.000013044 -0.000017185 0.000078730 16 1 -0.000045931 -0.000012790 -0.000025219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290575 RMS 0.000098186 This type of calculation cannot be archived. THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 4 minutes 1.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 18 16:08:08 2013.