Entering Link 1 = C:\G09W\l1.exe PID= 2192. 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 06-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\km1710\Desktop\DA\KM_TS1.chk --------------------------------------------- # irc=(maxpoints=100,calcall) ram1 scrf=check --------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,40=1,42=100,44=3,71=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.45689 -0.68918 -0.25217 C -0.38089 -1.41466 0.51236 C -0.38619 1.4137 0.51235 C 1.45473 0.69381 -0.25218 H 2.00301 -1.23811 0.52946 H 1.30261 -1.23943 -1.19166 H 1.99839 1.24447 0.52988 H 1.29851 1.2437 -1.1915 H -0.27639 2.49779 0.37021 H -0.26768 -2.49846 0.37053 C -1.25391 -0.70088 -0.28648 H -1.84106 -1.2261 -1.05684 C -1.25633 0.69663 -0.28677 H -1.84475 1.21945 -1.0578 H -0.08722 -1.04701 1.50751 H -0.0912 1.04718 1.5075 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 1.456886 -0.689175 -0.252169 2 6 0 -0.380887 -1.414665 0.512364 3 6 0 -0.386190 1.413699 0.512353 4 6 0 1.454729 0.693810 -0.252183 5 1 0 2.003013 -1.238111 0.529462 6 1 0 1.302610 -1.239433 -1.191659 7 1 0 1.998388 1.244468 0.529877 8 1 0 1.298512 1.243701 -1.191497 9 1 0 -0.276394 2.497790 0.370208 10 1 0 -0.267679 -2.498462 0.370526 11 6 0 -1.253908 -0.700883 -0.286477 12 1 0 -1.841059 -1.226097 -1.056842 13 6 0 -1.256333 0.696635 -0.286769 14 1 0 -1.844746 1.219455 -1.057797 15 1 0 -0.087221 -1.047013 1.507505 16 1 0 -0.091201 1.047179 1.507502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.118550 0.000000 3 C 2.898879 2.828369 0.000000 4 C 1.382987 2.898221 2.119372 0.000000 5 H 1.100242 2.390491 3.569409 2.154972 0.000000 6 H 1.099648 2.401783 3.576983 2.154805 1.858178 7 H 2.154947 3.568227 2.390640 1.100185 2.482583 8 H 2.154862 3.576371 2.402128 1.099588 3.101195 9 H 3.680810 3.916431 1.098870 2.576529 4.379271 10 H 2.575926 1.098886 3.916525 3.680362 2.601882 11 C 2.711037 1.381954 2.421265 3.046812 3.400281 12 H 3.436892 2.151759 3.398167 3.898171 4.158533 13 C 3.046839 2.421282 1.382001 2.711285 3.877218 14 H 3.897779 3.398069 2.151857 3.436838 4.833661 15 H 2.368283 1.100779 2.671107 2.916261 2.315635 16 H 2.916838 2.671123 1.100762 2.368810 3.250361 6 7 8 9 10 6 H 0.000000 7 H 3.101219 0.000000 8 H 2.483137 1.858213 0.000000 9 H 4.347357 2.602104 2.547938 0.000000 10 H 2.547820 4.378354 4.347028 4.996260 0.000000 11 C 2.764991 3.876630 3.333964 3.408560 2.153043 12 H 3.146587 4.833500 3.996866 4.283922 2.476251 13 C 3.333973 3.400036 2.764968 2.153152 3.408536 14 H 3.996236 4.158247 3.146194 2.476503 4.283708 15 H 3.042062 3.249063 3.801610 3.727581 1.852564 16 H 3.802207 2.315395 3.042124 1.852568 3.727658 11 12 13 14 15 11 C 0.000000 12 H 1.101843 0.000000 13 C 1.397520 2.152165 0.000000 14 H 2.152143 2.445554 1.101841 0.000000 15 H 2.167796 3.111896 2.761621 3.847927 0.000000 16 H 2.761517 3.847811 2.167908 3.112131 2.094196 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): 4.3764428 3.8587564 2.4543922 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 142.2014476980 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) = 0.111654698115 A.U. after 14 cycles Convg = 0.7131D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.76D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.59D-04 Max=8.28D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.98D-05 Max=9.15D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.38D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.46D-06 LinEq1: Iter= 8 NonCon= 15 RMS=3.94D-08 Max=4.16D-07 LinEq1: Iter= 9 NonCon= 0 RMS=7.77D-09 Max=7.94D-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 -- -1.36474 -1.17076 -1.10548 -0.89140 -0.80928 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53126 -0.51039 Alpha occ. eigenvalues -- -0.49730 -0.46890 -0.45569 -0.43863 -0.42476 Alpha occ. eigenvalues -- -0.32497 -0.32395 Alpha virt. eigenvalues -- 0.02317 0.03376 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16359 0.16855 0.16978 0.18786 Alpha virt. eigenvalues -- 0.18946 0.19149 0.20522 0.20545 0.20733 Alpha virt. eigenvalues -- 0.21907 0.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212073 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169068 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169192 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212162 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895398 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892010 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.895395 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891974 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897606 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897624 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.165206 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878536 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 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 C 4.165080 0.000000 0.000000 0.000000 14 H 0.000000 0.878521 0.000000 0.000000 15 H 0.000000 0.000000 0.890089 0.000000 16 H 0.000000 0.000000 0.000000 0.890064 Mulliken atomic charges: 1 1 C -0.212073 2 C -0.169068 3 C -0.169192 4 C -0.212162 5 H 0.104602 6 H 0.107990 7 H 0.104605 8 H 0.108026 9 H 0.102394 10 H 0.102376 11 C -0.165206 12 H 0.121464 13 C -0.165080 14 H 0.121479 15 H 0.109911 16 H 0.109936 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000518 2 C 0.043219 3 C 0.043138 4 C 0.000469 11 C -0.043742 13 C -0.043601 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.129022 2 C -0.032643 3 C -0.032899 4 C -0.129036 5 H 0.064575 6 H 0.052396 7 H 0.064568 8 H 0.052441 9 H 0.067294 10 H 0.067297 11 C -0.169043 12 H 0.101549 13 C -0.168793 14 H 0.101534 15 H 0.044839 16 H 0.044905 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.012052 2 C 0.079494 3 C 0.079299 4 C -0.012027 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.067494 12 H 0.000000 13 C -0.067259 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5466 Y= 0.0008 Z= 0.1263 Tot= 0.5610 N-N= 1.422014476980D+02 E-N=-2.403708253475D+02 KE=-2.140082849130D+01 Exact polarizability: 66.781 -0.014 74.357 8.379 0.017 41.027 Approx polarizability: 55.370 -0.010 63.267 7.286 0.016 28.362 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 -0.000038022 -0.000041564 0.000007077 2 6 0.000030655 0.000039641 -0.000014168 3 6 0.000014457 -0.000093073 -0.000117051 4 6 -0.000102084 0.000019681 0.000066105 5 1 0.000004799 0.000002422 -0.000005690 6 1 0.000013729 0.000013505 -0.000008121 7 1 0.000039548 0.000015617 -0.000002839 8 1 0.000011613 -0.000001692 -0.000026926 9 1 -0.000007746 0.000003543 0.000004019 10 1 0.000001863 -0.000003913 0.000004723 11 6 0.000008742 0.000119607 -0.000020810 12 1 -0.000002134 0.000008404 0.000007877 13 6 0.000086023 -0.000078444 0.000058638 14 1 -0.000016340 -0.000000817 0.000029549 15 1 -0.000017595 -0.000016538 0.000011862 16 1 -0.000027508 0.000013621 0.000005756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119607 RMS 0.000041276 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 1.498765 -0.682205 -0.254522 2 6 0 -0.370834 -1.419257 0.520490 3 6 0 -0.376134 1.418312 0.520468 4 6 0 1.496612 0.686982 -0.254528 5 1 0 2.018213 -1.241417 0.538113 6 1 0 1.317447 -1.242616 -1.183291 7 1 0 2.013570 1.247816 0.538516 8 1 0 1.313320 1.246927 -1.183124 9 1 0 -0.253892 2.500550 0.376675 10 1 0 -0.245167 -2.501155 0.376996 11 6 0 -1.225688 -0.705789 -0.280481 12 1 0 -1.808421 -1.223365 -1.059689 13 6 0 -1.228126 0.701632 -0.280773 14 1 0 -1.812079 1.216828 -1.060642 15 1 0 -0.046643 -1.042793 1.502929 16 1 0 -0.050628 1.043100 1.502936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.153901 0.000000 3 C 2.920280 2.837574 0.000000 4 C 1.369189 2.919632 2.154679 0.000000 5 H 1.100370 2.395722 3.578738 2.149202 0.000000 6 H 1.099795 2.405071 3.584906 2.148965 1.858576 7 H 2.149166 3.577567 2.395847 1.100317 2.489237 8 H 2.149009 3.584301 2.405380 1.099738 3.106667 9 H 3.687838 3.924187 1.098571 2.598405 4.380735 10 H 2.597825 1.098584 3.924279 3.687388 2.595339 11 C 2.724679 1.371629 2.423854 3.058006 3.388198 12 H 3.446538 2.145225 3.395114 3.901404 4.146856 13 C 3.058044 2.423869 1.371682 2.724904 3.871011 14 H 3.901006 3.395012 2.145331 3.446446 4.823911 15 H 2.367899 1.100914 2.670362 2.909022 2.287783 16 H 2.909633 2.670381 1.100900 2.368429 3.229552 6 7 8 9 10 6 H 0.000000 7 H 3.106680 0.000000 8 H 2.489547 1.858600 0.000000 9 H 4.349011 2.595557 2.541790 0.000000 10 H 2.541688 4.379813 4.348675 5.001713 0.000000 11 C 2.751506 3.870416 3.327826 3.414213 2.148729 12 H 3.128370 4.823754 3.982819 4.283368 2.478018 13 C 3.327850 3.387942 2.751460 2.148832 3.414193 14 H 3.982190 4.146548 3.127943 2.478260 4.283155 15 H 3.019346 3.228228 3.782485 3.723799 1.853094 16 H 3.783114 2.287560 3.019407 1.853089 3.723887 11 12 13 14 15 11 C 0.000000 12 H 1.102101 0.000000 13 C 1.407423 2.156169 0.000000 14 H 2.156145 2.440196 1.102099 0.000000 15 H 2.164317 3.115040 2.760528 3.846368 0.000000 16 H 2.760427 3.846264 2.164422 3.115257 2.085897 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): 4.3623678 3.8234027 2.4378052 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 142.0980295425 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) = 0.110715989786 A.U. after 12 cycles Convg = 0.4808D-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=5.63D-03 Max=3.39D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.65D-04 Max=7.91D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.32D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.56D-05 Max=8.30D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.97D-06 Max=9.04D-06 LinEq1: Iter= 7 NonCon= 51 RMS=1.97D-07 Max=1.26D-06 LinEq1: Iter= 8 NonCon= 15 RMS=3.45D-08 Max=3.42D-07 LinEq1: Iter= 9 NonCon= 0 RMS=6.91D-09 Max=6.61D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 59.24 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 0.010494999 0.002883726 -0.004204235 2 6 -0.010460536 -0.003547654 0.003644907 3 6 -0.010476347 0.003454156 0.003534972 4 6 0.010426312 -0.002865960 -0.004139191 5 1 -0.000640541 -0.000030477 0.000058477 6 1 -0.000538850 -0.000009235 0.000415091 7 1 -0.000605925 0.000046171 0.000060787 8 1 -0.000541877 0.000018944 0.000396541 9 1 -0.000354986 0.000175121 0.000218462 10 1 -0.000344753 -0.000176825 0.000219300 11 6 0.000577854 -0.002597424 0.000877765 12 1 0.000317767 0.000186950 -0.000305874 13 6 0.000648748 0.002641285 0.000956632 14 1 0.000305427 -0.000178213 -0.000284171 15 1 0.000601760 0.000064338 -0.000722443 16 1 0.000590947 -0.000064903 -0.000727021 ------------------------------------------------------------------- Cartesian Forces: Max 0.010494999 RMS 0.003416075 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 1.514944 -0.676849 -0.260960 2 6 0 -0.387325 -1.424730 0.525574 3 6 0 -0.392561 1.423691 0.525449 4 6 0 1.512711 0.681702 -0.260890 5 1 0 2.009143 -1.244172 0.541580 6 1 0 1.307454 -1.245037 -1.179170 7 1 0 2.004760 1.250592 0.541839 8 1 0 1.303287 1.249328 -1.178998 9 1 0 -0.261258 2.504435 0.380761 10 1 0 -0.252422 -2.505069 0.381113 11 6 0 -1.224595 -0.710079 -0.278904 12 1 0 -1.803372 -1.220569 -1.065865 13 6 0 -1.227023 0.705930 -0.279136 14 1 0 -1.807269 1.214155 -1.066479 15 1 0 -0.034558 -1.040103 1.494489 16 1 0 -0.038561 1.040436 1.494447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.190111 0.000000 3 C 2.944365 2.848426 0.000000 4 C 1.358554 2.943760 2.190648 0.000000 5 H 1.100073 2.403313 3.589699 2.144620 0.000000 6 H 1.099545 2.410543 3.594146 2.144223 1.858320 7 H 2.144630 3.588828 2.403619 1.100055 2.494768 8 H 2.144237 3.593650 2.410694 1.099536 3.110654 9 H 3.699630 3.933853 1.098263 2.623172 4.385503 10 H 2.622637 1.098271 3.933907 3.699104 2.594279 11 C 2.739799 1.363427 2.427393 3.070867 3.378685 12 H 3.457560 2.139988 3.393343 3.906792 4.137597 13 C 3.070960 2.427420 1.363402 2.739902 3.866426 14 H 3.906643 3.393316 2.139986 3.457564 4.816039 15 H 2.369496 1.100536 2.671607 2.905170 2.264154 16 H 2.905839 2.671591 1.100526 2.369882 3.212550 6 7 8 9 10 6 H 0.000000 7 H 3.110671 0.000000 8 H 2.494368 1.858319 0.000000 9 H 4.353478 2.594784 2.540854 0.000000 10 H 2.540743 4.384711 4.353122 5.009512 0.000000 11 C 2.740060 3.866081 3.322594 3.419981 2.145398 12 H 3.112984 4.815934 3.970455 4.283280 2.479744 13 C 3.322635 3.378621 2.739982 2.145411 3.419984 14 H 3.970116 4.137582 3.112789 2.479813 4.283189 15 H 2.998574 3.211487 3.765483 3.722302 1.852889 16 H 3.766081 2.264241 2.998583 1.852885 3.722346 11 12 13 14 15 11 C 0.000000 12 H 1.102220 0.000000 13 C 1.416011 2.159286 0.000000 14 H 2.159273 2.434727 1.102219 0.000000 15 H 2.161025 3.117159 2.759774 3.844833 0.000000 16 H 2.759665 3.844723 2.161003 3.117186 2.080543 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): 4.3437408 3.7833312 2.4183491 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 141.9521377381 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) = 0.108393229386 A.U. after 13 cycles Convg = 0.2845D-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=2.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.69D-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=9.31D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.13D-05 Max=8.24D-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=2.63D-08 Max=2.27D-07 LinEq1: Iter= 9 NonCon= 0 RMS=5.08D-09 Max=4.14D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 57.51 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 0.016599837 0.004020073 -0.006606294 2 6 -0.016265496 -0.005919865 0.005808903 3 6 -0.016236609 0.005855708 0.005782249 4 6 0.016576174 -0.003952496 -0.006589096 5 1 -0.000736659 -0.000121109 0.000125606 6 1 -0.000727499 -0.000094745 0.000478682 7 1 -0.000732896 0.000120964 0.000127836 8 1 -0.000729772 0.000093044 0.000479206 9 1 -0.000743264 0.000368965 0.000416848 10 1 -0.000742073 -0.000371157 0.000418428 11 6 0.000580214 -0.003597944 0.001167799 12 1 0.000427036 0.000257394 -0.000493149 13 6 0.000561025 0.003591778 0.001180094 14 1 0.000421630 -0.000253841 -0.000488467 15 1 0.000872276 0.000108074 -0.000904609 16 1 0.000876079 -0.000104845 -0.000904036 ------------------------------------------------------------------- Cartesian Forces: Max 0.016599837 RMS 0.005345736 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 0.49872 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531555 -0.672690 -0.267537 2 6 0 -0.403640 -1.430699 0.531174 3 6 0 -0.408857 1.429595 0.531027 4 6 0 1.529307 0.677611 -0.267451 5 1 0 2.002484 -1.246561 0.543947 6 1 0 1.299379 -1.247222 -1.175579 7 1 0 1.998111 1.252960 0.544205 8 1 0 1.295188 1.251494 -1.175398 9 1 0 -0.271444 2.509287 0.386177 10 1 0 -0.262593 -2.509957 0.386545 11 6 0 -1.224036 -0.713670 -0.277717 12 1 0 -1.798899 -1.217795 -1.071815 13 6 0 -1.226481 0.709518 -0.277939 14 1 0 -1.802831 1.211406 -1.072378 15 1 0 -0.024223 -1.038435 1.486508 16 1 0 -0.028189 1.038810 1.486462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.226543 0.000000 3 C 2.970270 2.860298 0.000000 4 C 1.350303 2.969689 2.226999 0.000000 5 H 1.099822 2.413193 3.602296 2.141191 0.000000 6 H 1.099333 2.418045 3.604985 2.140688 1.857721 7 H 2.141198 3.601472 2.413476 1.099813 2.499524 8 H 2.140693 3.604520 2.418134 1.099328 3.113951 9 H 3.715255 3.944868 1.097997 2.650466 4.393407 10 H 2.649970 1.098003 3.944912 3.714728 2.598368 11 C 2.755914 1.357013 2.431495 3.084909 3.371874 12 H 3.469283 2.135802 3.392638 3.913633 4.130620 13 C 3.085024 2.431514 1.356999 2.755993 3.863671 14 H 3.913530 3.392614 2.135808 3.469292 4.809836 15 H 2.372949 1.100223 2.674333 2.904245 2.244834 16 H 2.904917 2.674324 1.100217 2.373283 3.199201 6 7 8 9 10 6 H 0.000000 7 H 3.113967 0.000000 8 H 2.498720 1.857723 0.000000 9 H 4.360954 2.598885 2.544581 0.000000 10 H 2.544501 4.392628 4.360603 5.019251 0.000000 11 C 2.731017 3.863343 3.318763 3.425731 2.142956 12 H 3.100154 4.809723 3.959986 4.283690 2.481276 13 C 3.318819 3.371831 2.730931 2.142968 3.425732 14 H 3.959698 4.130644 3.099991 2.481335 4.283612 15 H 2.980306 3.198165 3.751048 3.722656 1.852597 16 H 3.751645 2.244905 2.980278 1.852593 3.722701 11 12 13 14 15 11 C 0.000000 12 H 1.102362 0.000000 13 C 1.423190 2.161582 0.000000 14 H 2.161575 2.429204 1.102363 0.000000 15 H 2.158127 3.118760 2.759355 3.843582 0.000000 16 H 2.759269 3.843496 2.158112 3.118782 2.077248 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): 4.3220386 3.7397597 2.3969553 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 141.7704367433 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) = 0.105410345410 A.U. after 12 cycles Convg = 0.7757D-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=8.61D-04 Max=7.68D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.12D-04 Max=7.72D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.41D-06 Max=5.59D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.18D-06 Max=9.03D-06 LinEq1: Iter= 7 NonCon= 37 RMS=1.45D-07 Max=7.41D-07 LinEq1: Iter= 8 NonCon= 3 RMS=2.14D-08 Max=1.48D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.43D-09 Max=2.70D-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 0.019251968 0.003438876 -0.007622641 2 6 -0.018320076 -0.007152979 0.006983504 3 6 -0.018301937 0.007079766 0.006957203 4 6 0.019232148 -0.003361106 -0.007605994 5 1 -0.000529973 -0.000135282 0.000060522 6 1 -0.000605611 -0.000102101 0.000420256 7 1 -0.000529059 0.000133847 0.000060356 8 1 -0.000607685 0.000100858 0.000421121 9 1 -0.001160362 0.000524764 0.000610164 10 1 -0.001158904 -0.000528977 0.000611825 11 6 0.000170452 -0.003361474 0.000960871 12 1 0.000405533 0.000285125 -0.000532762 13 6 0.000155740 0.003358187 0.000973806 14 1 0.000402718 -0.000282765 -0.000528067 15 1 0.000796269 0.000019332 -0.000884912 16 1 0.000798781 -0.000016069 -0.000885252 ------------------------------------------------------------------- Cartesian Forces: Max 0.019251968 RMS 0.006094288 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 = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 0.74804 # 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 1.548526 -0.669666 -0.274217 2 6 0 -0.419753 -1.437034 0.537180 3 6 0 -0.424957 1.435866 0.537011 4 6 0 1.546264 0.674654 -0.274118 5 1 0 1.998956 -1.248588 0.544947 6 1 0 1.293908 -1.249026 -1.172883 7 1 0 1.994585 1.254977 0.545202 8 1 0 1.289694 1.253288 -1.172692 9 1 0 -0.285232 2.515173 0.393144 10 1 0 -0.276366 -2.515893 0.393529 11 6 0 -1.223951 -0.716541 -0.276888 12 1 0 -1.795222 -1.215011 -1.077344 13 6 0 -1.226409 0.712386 -0.277100 14 1 0 -1.799178 1.208642 -1.077862 15 1 0 -0.016253 -1.038160 1.479485 16 1 0 -0.020194 1.038568 1.479434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.263038 0.000000 3 C 2.997664 2.872905 0.000000 4 C 1.344322 2.997107 2.263423 0.000000 5 H 1.099576 2.426052 3.616865 2.138845 0.000000 6 H 1.099131 2.428228 3.617579 2.138225 1.856887 7 H 2.138847 3.616078 2.426308 1.099569 2.503569 8 H 2.138225 3.617140 2.428261 1.099128 3.116524 9 H 3.735135 3.957118 1.097781 2.680881 4.405276 10 H 2.680423 1.097785 3.957154 3.734612 2.608847 11 C 2.772875 1.352240 2.435914 3.099923 3.368326 12 H 3.481819 2.132580 3.392774 3.921930 4.126590 13 C 3.100055 2.435929 1.352230 2.772931 3.863180 14 H 3.921862 3.392753 2.132587 3.481828 4.805966 15 H 2.379031 1.099932 2.678825 2.906942 2.231302 16 H 2.907617 2.678824 1.099928 2.379321 3.190817 6 7 8 9 10 6 H 0.000000 7 H 3.116536 0.000000 8 H 2.502318 1.856889 0.000000 9 H 4.372106 2.609364 2.554327 0.000000 10 H 2.554282 4.404507 4.371764 5.031074 0.000000 11 C 2.725061 3.862861 3.316791 3.431342 2.141272 12 H 3.090794 4.805844 3.951999 4.284469 2.482476 13 C 3.316860 3.368292 2.724966 2.141280 3.431342 14 H 3.951751 4.126636 3.090650 2.482522 4.284403 15 H 2.965811 3.189801 3.740358 3.725408 1.852202 16 H 3.740954 2.231358 2.965752 1.852197 3.725454 11 12 13 14 15 11 C 0.000000 12 H 1.102521 0.000000 13 C 1.428929 2.163053 0.000000 14 H 2.163047 2.423656 1.102522 0.000000 15 H 2.155648 3.119837 2.759435 3.842781 0.000000 16 H 2.759367 3.842715 2.155635 3.119852 2.076732 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): 4.2978709 3.6929949 2.3738401 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 141.5528726646 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) = 0.102257569668 A.U. after 12 cycles Convg = 0.4005D-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=8.58D-06 Max=4.59D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.57D-07 Max=4.80D-06 LinEq1: Iter= 7 NonCon= 27 RMS=1.09D-07 Max=8.37D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.55D-08 Max=1.02D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.31D-09 Max=1.57D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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 0.019532510 0.002419453 -0.007685058 2 6 -0.018090560 -0.007410492 0.007247545 3 6 -0.018080033 0.007339786 0.007225241 4 6 0.019515724 -0.002342427 -0.007672055 5 1 -0.000194620 -0.000120955 -0.000049174 6 1 -0.000343155 -0.000083837 0.000299282 7 1 -0.000194410 0.000120649 -0.000048967 8 1 -0.000345028 0.000083521 0.000300136 9 1 -0.001518787 0.000622149 0.000758301 10 1 -0.001517336 -0.000627661 0.000760003 11 6 -0.000268716 -0.002669242 0.000656196 12 1 0.000320038 0.000278437 -0.000487674 13 6 -0.000279933 0.002664895 0.000667270 14 1 0.000318198 -0.000276570 -0.000484029 15 1 0.000572041 -0.000107391 -0.000743339 16 1 0.000574067 0.000109686 -0.000743676 ------------------------------------------------------------------- Cartesian Forces: Max 0.019532510 RMS 0.006096908 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= -0.0028260069 Current lowest Hessian eigenvalue = 0.0001587856 Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24932 NET REACTION COORDINATE UP TO THIS POINT = 0.99736 # 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 1.565688 -0.667544 -0.280920 2 6 0 -0.435597 -1.443532 0.543396 3 6 0 -0.440794 1.442302 0.543209 4 6 0 1.563414 0.672600 -0.280811 5 1 0 1.998819 -1.250271 0.544538 6 1 0 1.291308 -1.250468 -1.171202 7 1 0 1.994446 1.256662 0.544794 8 1 0 1.287074 1.254730 -1.171004 9 1 0 -0.302840 2.521981 0.401660 10 1 0 -0.293959 -2.522764 0.402063 11 6 0 -1.224252 -0.718786 -0.276321 12 1 0 -1.792441 -1.212270 -1.082288 13 6 0 -1.226719 0.714628 -0.276523 14 1 0 -1.796413 1.205917 -1.082769 15 1 0 -0.010710 -1.039334 1.473641 16 1 0 -0.014631 1.039765 1.473586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.299303 0.000000 3 C 3.025990 2.885839 0.000000 4 C 1.340147 3.025455 2.299631 0.000000 5 H 1.099341 2.442075 3.633409 2.137337 0.000000 6 H 1.098948 2.441173 3.631859 2.136593 1.855892 7 H 2.137337 3.632652 2.442306 1.099336 2.506937 8 H 2.136589 3.631443 2.441155 1.098946 3.118444 9 H 3.759040 3.970265 1.097622 2.714568 4.421304 10 H 2.714147 1.097624 3.970294 3.758524 2.626093 11 C 2.790414 1.348765 2.440438 3.115614 3.368155 12 H 3.495132 2.130107 3.393515 3.931522 4.125731 13 C 3.115759 2.440449 1.348758 2.790452 3.865108 14 H 3.931481 3.393495 2.130114 3.495139 4.804661 15 H 2.387832 1.099664 2.684995 2.913191 2.223945 16 H 2.913864 2.685000 1.099660 2.388083 3.187691 6 7 8 9 10 6 H 0.000000 7 H 3.118453 0.000000 8 H 2.505201 1.855894 0.000000 9 H 4.387092 2.626603 2.570413 0.000000 10 H 2.570404 4.420546 4.386760 5.044752 0.000000 11 C 2.722414 3.864795 3.316923 3.436747 2.140090 12 H 3.085268 4.804533 3.946818 4.285515 2.483172 13 C 3.317003 3.368125 2.722308 2.140096 3.436746 14 H 3.946602 4.125791 3.085135 2.483207 4.285459 15 H 2.955508 3.186692 3.733781 3.730609 1.851776 16 H 3.734374 2.223980 2.955419 1.851771 3.730656 11 12 13 14 15 11 C 0.000000 12 H 1.102700 0.000000 13 C 1.433416 2.163846 0.000000 14 H 2.163841 2.418190 1.102701 0.000000 15 H 2.153556 3.120456 2.760097 3.842541 0.000000 16 H 2.760046 3.842494 2.153544 3.120466 2.079102 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): 4.2722436 3.6438440 2.3494767 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 141.3051908694 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) = 0.992113431112E-01 A.U. after 11 cycles Convg = 0.7176D-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=2.92D-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=7.91D-06 Max=4.32D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.92D-07 Max=4.24D-06 LinEq1: Iter= 7 NonCon= 21 RMS=1.02D-07 Max=5.14D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=4.99D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=7.43D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 53.37 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 0.018435605 0.001539920 -0.007191119 2 6 -0.016695488 -0.006999158 0.006870473 3 6 -0.016690647 0.006935083 0.006852440 4 6 0.018422478 -0.001468476 -0.007181440 5 1 0.000135759 -0.000097324 -0.000152005 6 1 -0.000063299 -0.000059083 0.000168716 7 1 0.000135687 0.000098085 -0.000151713 8 1 -0.000064917 0.000059658 0.000169534 9 1 -0.001767847 0.000652684 0.000845057 10 1 -0.001766447 -0.000659069 0.000846689 11 6 -0.000581049 -0.001945129 0.000420783 12 1 0.000213603 0.000252094 -0.000399810 13 6 -0.000588941 0.001940136 0.000429972 14 1 0.000212328 -0.000250735 -0.000396927 15 1 0.000330872 -0.000222911 -0.000565092 16 1 0.000332303 0.000224227 -0.000565557 ------------------------------------------------------------------- Cartesian Forces: Max 0.018435605 RMS 0.005690693 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 1.24669 # 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 1.582904 -0.666072 -0.287572 2 6 0 -0.451138 -1.450005 0.549645 3 6 0 -0.456333 1.448717 0.549442 4 6 0 1.580620 0.671194 -0.287455 5 1 0 2.001997 -1.251638 0.542820 6 1 0 1.291565 -1.251583 -1.170541 7 1 0 1.997622 1.258043 0.543080 8 1 0 1.287312 1.255856 -1.170333 9 1 0 -0.324153 2.529488 0.411573 10 1 0 -0.315256 -2.530346 0.411995 11 6 0 -1.224850 -0.720521 -0.275920 12 1 0 -1.790635 -1.209620 -1.086504 13 6 0 -1.227324 0.716358 -0.276114 14 1 0 -1.794619 1.203280 -1.086955 15 1 0 -0.007364 -1.041878 1.468999 16 1 0 -0.011270 1.042322 1.468938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.335125 0.000000 3 C 3.054735 2.898726 0.000000 4 C 1.337267 3.054220 2.335404 0.000000 5 H 1.099126 2.461152 3.651759 2.136398 0.000000 6 H 1.098788 2.456710 3.647617 2.135525 1.854810 7 H 2.136396 3.651026 2.461359 1.099122 2.509685 8 H 2.135520 3.647221 2.456648 1.098787 3.119807 9 H 3.786459 3.983911 1.097518 2.751374 4.441296 10 H 2.750986 1.097519 3.983935 3.785952 2.649881 11 C 2.808306 1.346230 2.444879 3.131719 3.371196 12 H 3.509203 2.128149 3.394619 3.942246 4.128017 13 C 3.131872 2.444887 1.346225 2.808330 3.869390 14 H 3.942226 3.394601 2.128155 3.509209 4.805942 15 H 2.399109 1.099416 2.692623 2.922574 2.222462 16 H 2.923239 2.692634 1.099413 2.399326 3.189545 6 7 8 9 10 6 H 0.000000 7 H 3.119813 0.000000 8 H 2.507443 1.854812 0.000000 9 H 4.405693 2.650378 2.592564 0.000000 10 H 2.592591 4.440549 4.405373 5.059842 0.000000 11 C 2.722998 3.869082 3.319187 3.441868 2.139172 12 H 3.083631 4.805808 3.944536 4.286693 2.483256 13 C 3.319276 3.371169 2.722881 2.139175 3.441867 14 H 3.944347 4.128087 3.083507 2.483281 4.286645 15 H 2.949299 3.188563 3.731199 3.738069 1.851376 16 H 3.731787 2.222475 2.949181 1.851372 3.738114 11 12 13 14 15 11 C 0.000000 12 H 1.102895 0.000000 13 C 1.436881 2.164126 0.000000 14 H 2.164122 2.412904 1.102896 0.000000 15 H 2.151810 3.120703 2.761362 3.842905 0.000000 16 H 2.761326 3.842873 2.151801 3.120710 2.084204 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): 4.2461684 3.5931406 2.3243353 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 141.0348974496 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) = 0.964075748692E-01 A.U. after 11 cycles Convg = 0.4913D-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=7.09D-04 Max=6.04D-03 LinEq1: Iter= 4 NonCon= 51 RMS=8.39D-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=4.69D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.10D-08 Max=6.34D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.25D-09 Max=6.41D-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 0.016670552 0.000942565 -0.006423971 2 6 -0.014823496 -0.006226243 0.006138756 3 6 -0.014822564 0.006170284 0.006124789 4 6 0.016661387 -0.000878883 -0.006417219 5 1 0.000390634 -0.000073596 -0.000222664 6 1 0.000164820 -0.000037466 0.000058450 7 1 0.000390521 0.000075176 -0.000222394 8 1 0.000163499 0.000038704 0.000059192 9 1 -0.001887460 0.000622874 0.000868766 10 1 -0.001886195 -0.000629648 0.000870235 11 6 -0.000758357 -0.001351775 0.000281559 12 1 0.000109778 0.000217018 -0.000299439 13 6 -0.000763746 0.001346592 0.000288898 14 1 0.000108846 -0.000216144 -0.000297182 15 1 0.000140439 -0.000303046 -0.000403607 16 1 0.000141342 0.000303588 -0.000404169 ------------------------------------------------------------------- Cartesian Forces: Max 0.016670552 RMS 0.005096570 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 = 1.49604 # 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 1.600093 -0.665032 -0.294116 2 6 0 -0.466371 -1.456316 0.555795 3 6 0 -0.471566 1.454970 0.555580 4 6 0 1.597801 0.670219 -0.293993 5 1 0 2.008162 -1.252724 0.540004 6 1 0 1.294426 -1.252427 -1.170800 7 1 0 2.003785 1.259152 0.540266 8 1 0 1.290156 1.256718 -1.170585 9 1 0 -0.348751 2.537405 0.422616 10 1 0 -0.339837 -2.538351 0.423055 11 6 0 -1.225690 -0.721854 -0.275609 12 1 0 -1.789863 -1.207097 -1.089904 13 6 0 -1.228169 0.717686 -0.275797 14 1 0 -1.793857 1.200765 -1.090328 15 1 0 -0.005778 -1.045606 1.465402 16 1 0 -0.009674 1.046055 1.465334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.370391 0.000000 3 C 3.083531 2.911290 0.000000 4 C 1.335254 3.083034 2.370631 0.000000 5 H 1.098935 2.482944 3.671635 2.135804 0.000000 6 H 1.098654 2.474492 3.664576 2.134806 1.853718 7 H 2.135801 3.670923 2.483131 1.098932 2.511880 8 H 2.134802 3.664195 2.474391 1.098653 3.120728 9 H 3.816713 3.997671 1.097464 2.790873 4.464739 10 H 2.790517 1.097465 3.997690 3.816218 2.679479 11 C 2.826415 1.344333 2.449110 3.148065 3.377106 12 H 3.524048 2.126515 3.395898 3.953993 4.133240 13 C 3.148224 2.449115 1.344330 2.826428 3.875808 14 H 3.953991 3.395882 2.126519 3.524056 4.809671 15 H 2.412376 1.099188 2.701410 2.934449 2.226030 16 H 2.935104 2.701425 1.099186 2.412563 3.195666 6 7 8 9 10 6 H 0.000000 7 H 3.120732 0.000000 8 H 2.509148 1.853721 0.000000 9 H 4.427395 2.679961 2.620012 0.000000 10 H 2.620074 4.464004 4.427088 5.075763 0.000000 11 C 2.726510 3.875506 3.323433 3.446638 2.138346 12 H 3.085682 4.809532 3.945049 4.287869 2.482711 13 C 3.323532 3.377080 2.726383 2.138348 3.446636 14 H 3.944884 4.133319 3.085564 2.482728 4.287830 15 H 2.946670 3.194703 3.732099 3.747399 1.851046 16 H 3.732680 2.226022 2.946524 1.851042 3.747442 11 12 13 14 15 11 C 0.000000 12 H 1.103099 0.000000 13 C 1.439542 2.164038 0.000000 14 H 2.164034 2.407865 1.103100 0.000000 15 H 2.150377 3.120678 2.763189 3.843848 0.000000 16 H 2.763166 3.843828 2.150371 3.120682 2.091665 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): 4.2204718 3.5415703 2.2987921 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 140.7492929216 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) = 0.939016683261E-01 A.U. after 11 cycles Convg = 0.3521D-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=5.04D-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=4.37D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-08 Max=6.06D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.17D-09 Max=5.40D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.78 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 0.014686915 0.000579024 -0.005565553 2 6 -0.012854702 -0.005324222 0.005276926 3 6 -0.012856219 0.005276370 0.005266447 4 6 0.014681373 -0.000523600 -0.005561163 5 1 0.000550964 -0.000052925 -0.000256836 6 1 0.000318061 -0.000021620 -0.000019935 7 1 0.000550935 0.000055008 -0.000256642 8 1 0.000317057 0.000023253 -0.000019304 9 1 -0.001884030 0.000548508 0.000838973 10 1 -0.001882961 -0.000555222 0.000840209 11 6 -0.000849035 -0.000914283 0.000212434 12 1 0.000019859 0.000180601 -0.000205240 13 6 -0.000852718 0.000909231 0.000218090 14 1 0.000019154 -0.000180156 -0.000203506 15 1 0.000017436 -0.000343278 -0.000282146 16 1 0.000017912 0.000343312 -0.000282754 ------------------------------------------------------------------- Cartesian Forces: Max 0.014686915 RMS 0.004448466 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 1.74543 # 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 1.617240 -0.664271 -0.300517 2 6 0 -0.481317 -1.462377 0.561770 3 6 0 -0.486515 1.460976 0.561543 4 6 0 1.614944 0.669523 -0.300389 5 1 0 2.016867 -1.253562 0.536341 6 1 0 1.299510 -1.253055 -1.171824 7 1 0 2.012491 1.260022 0.536605 8 1 0 1.295226 1.257371 -1.171601 9 1 0 -0.375992 2.545427 0.434459 10 1 0 -0.367062 -2.546469 0.434915 11 6 0 -1.226758 -0.722879 -0.275335 12 1 0 -1.790165 -1.204716 -1.092460 13 6 0 -1.229242 0.718705 -0.275516 14 1 0 -1.794168 1.198387 -1.092861 15 1 0 -0.005454 -1.050270 1.462590 16 1 0 -0.009344 1.050720 1.462514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.405088 0.000000 3 C 3.112170 2.923358 0.000000 4 C 1.333796 3.111692 2.405297 0.000000 5 H 1.098771 2.507025 3.692732 2.135396 0.000000 6 H 1.098543 2.494094 3.682446 2.134292 1.852682 7 H 2.135393 3.692041 2.507196 1.098768 2.513588 8 H 2.134289 3.682079 2.493961 1.098542 3.121317 9 H 3.849069 4.011209 1.097452 2.832463 4.490933 10 H 2.832134 1.097452 4.011224 3.848587 2.713856 11 C 2.844713 1.342864 2.453069 3.164598 3.385491 12 H 3.539726 2.125076 3.397226 3.966726 4.141120 13 C 3.164760 2.453071 1.342861 2.844719 3.884092 14 H 3.966737 3.397211 2.125079 3.539739 4.815635 15 H 2.427071 1.098979 2.711026 2.948130 2.233618 16 H 2.948770 2.711043 1.098978 2.427231 3.205158 6 7 8 9 10 6 H 0.000000 7 H 3.121319 0.000000 8 H 2.510430 1.852685 0.000000 9 H 4.451508 2.714323 2.651696 0.000000 10 H 2.651790 4.490210 4.451213 5.091904 0.000000 11 C 2.732546 3.883797 3.329427 3.451006 2.137524 12 H 3.091072 4.815493 3.948136 4.288933 2.481611 13 C 3.329533 3.385468 2.732410 2.137525 3.451004 14 H 3.947992 4.141208 3.090960 2.481621 4.288901 15 H 2.946895 3.204216 3.735765 3.758110 1.850808 16 H 3.736337 2.233591 2.946722 1.850805 3.758150 11 12 13 14 15 11 C 0.000000 12 H 1.103307 0.000000 13 C 1.441587 2.163697 0.000000 14 H 2.163693 2.403107 1.103308 0.000000 15 H 2.149222 3.120470 2.765492 3.845294 0.000000 16 H 2.765479 3.845284 2.149217 3.120472 2.100993 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): 4.1957369 3.4895823 2.2730902 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 140.4542623732 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) = 0.917056885243E-01 A.U. after 11 cycles Convg = 0.3815D-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=6.23D-04 Max=5.18D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.20D-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=8.67D-08 Max=4.07D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.84D-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 0.012739037 0.000366252 -0.004721065 2 6 -0.010979036 -0.004432355 0.004421652 3 6 -0.010981892 0.004391927 0.004413949 4 6 0.012736381 -0.000318674 -0.004718439 5 1 0.000628396 -0.000036017 -0.000261504 6 1 0.000401591 -0.000010999 -0.000067033 7 1 0.000628497 0.000038328 -0.000261401 8 1 0.000400896 0.000012801 -0.000066534 9 1 -0.001780973 0.000449041 0.000770576 10 1 -0.001780130 -0.000455343 0.000771547 11 6 -0.000903576 -0.000609625 0.000185021 12 1 -0.000051659 0.000147161 -0.000126574 13 6 -0.000906157 0.000604828 0.000189226 14 1 -0.000052197 -0.000147067 -0.000125267 15 1 -0.000049670 -0.000349830 -0.000201773 16 1 -0.000049507 0.000349573 -0.000202378 ------------------------------------------------------------------- Cartesian Forces: Max 0.012739037 RMS 0.003820046 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.99483 # 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 1.634386 -0.663688 -0.306754 2 6 0 -0.496009 -1.468140 0.567527 3 6 0 -0.501212 1.466684 0.567290 4 6 0 1.632089 0.669003 -0.306623 5 1 0 2.027684 -1.254182 0.532071 6 1 0 1.306420 -1.253519 -1.173435 7 1 0 2.023310 1.260682 0.532335 8 1 0 1.302126 1.257866 -1.173205 9 1 0 -0.405119 2.553272 0.446758 10 1 0 -0.396172 -2.554416 0.447229 11 6 0 -1.228088 -0.723671 -0.275056 12 1 0 -1.791564 -1.202476 -1.094194 13 6 0 -1.230575 0.719490 -0.275231 14 1 0 -1.795574 1.196146 -1.094575 15 1 0 -0.005974 -1.055613 1.460291 16 1 0 -0.009861 1.056059 1.460206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.439281 0.000000 3 C 3.140575 2.934829 0.000000 4 C 1.332692 3.140114 2.439465 0.000000 5 H 1.098633 2.532995 3.714790 2.135075 0.000000 6 H 1.098453 2.515107 3.700968 2.133896 1.851748 7 H 2.135071 3.714118 2.533154 1.098631 2.514867 8 H 2.133893 3.700614 2.514946 1.098453 3.121664 9 H 3.882807 4.024251 1.097467 2.875460 4.519128 10 H 2.875154 1.097468 4.024263 3.882340 2.751888 11 C 2.863278 1.341685 2.456736 3.181375 3.396020 12 H 3.556330 2.123760 3.398523 3.980464 4.151393 13 C 3.181537 2.456736 1.341683 2.863281 3.894018 14 H 3.980486 3.398510 2.123761 3.556349 4.823628 15 H 2.442710 1.098791 2.721157 2.963028 2.244279 16 H 2.963650 2.721175 1.098789 2.442846 3.217178 6 7 8 9 10 6 H 0.000000 7 H 3.121664 0.000000 8 H 2.511388 1.851751 0.000000 9 H 4.477282 2.752341 2.686456 0.000000 10 H 2.686579 4.518419 4.476998 5.107696 0.000000 11 C 2.740722 3.893729 3.336937 3.454946 2.136681 12 H 3.099418 4.823485 3.953535 4.289803 2.480089 13 C 3.337047 3.396001 2.740580 2.136680 3.454944 14 H 3.953410 4.151491 3.099313 2.480094 4.289778 15 H 2.949247 3.216258 3.741471 3.769697 1.850665 16 H 3.742032 2.244237 2.949049 1.850663 3.769733 11 12 13 14 15 11 C 0.000000 12 H 1.103516 0.000000 13 C 1.443164 2.163184 0.000000 14 H 2.163181 2.398626 1.103516 0.000000 15 H 2.148296 3.120143 2.768154 3.847132 0.000000 16 H 2.768149 3.847129 2.148293 3.120144 2.111675 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): 4.1723440 3.4373841 2.2473460 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 140.1538817579 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) = 0.898090207882E-01 A.U. after 11 cycles Convg = 0.3140D-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=8.26D-08 Max=3.82D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.43D-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 0.010951821 0.000240541 -0.003943539 2 6 -0.009276835 -0.003615956 0.003637854 3 6 -0.009280230 0.003582061 0.003632250 4 6 0.010951223 -0.000199994 -0.003942145 5 1 0.000646217 -0.000022872 -0.000247092 6 1 0.000432647 -0.000004180 -0.000089361 7 1 0.000646443 0.000025213 -0.000247069 8 1 0.000432231 0.000005992 -0.000088996 9 1 -0.001608941 0.000342656 0.000678779 10 1 -0.001608326 -0.000348316 0.000679490 11 6 -0.000956694 -0.000404734 0.000182009 12 1 -0.000103972 0.000118569 -0.000066385 13 6 -0.000958574 0.000400161 0.000185029 14 1 -0.000104379 -0.000118739 -0.000065417 15 1 -0.000081292 -0.000332535 -0.000152420 16 1 -0.000081339 0.000332130 -0.000152989 ------------------------------------------------------------------- Cartesian Forces: Max 0.010951821 RMS 0.003246240 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.24426 # 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 1.651613 -0.663219 -0.312818 2 6 0 -0.510481 -1.473569 0.573041 3 6 0 -0.515689 1.472060 0.572795 4 6 0 1.649316 0.668598 -0.312686 5 1 0 2.040278 -1.254613 0.527383 6 1 0 1.314824 -1.253859 -1.175464 7 1 0 2.035910 1.261158 0.527648 8 1 0 1.310522 1.258241 -1.175229 9 1 0 -0.435328 2.560700 0.459172 10 1 0 -0.426366 -2.561949 0.459655 11 6 0 -1.229764 -0.724288 -0.274733 12 1 0 -1.794061 -1.200367 -1.095171 13 6 0 -1.232254 0.720100 -0.274905 14 1 0 -1.798079 1.194031 -1.095535 15 1 0 -0.007072 -1.061390 1.458284 16 1 0 -0.010959 1.061829 1.458190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.473067 0.000000 3 C 3.168742 2.945634 0.000000 4 C 1.331818 3.168298 2.473232 0.000000 5 H 1.098520 2.560546 3.737617 2.134785 0.000000 6 H 1.098381 2.537179 3.719923 2.133568 1.850938 7 H 2.134782 3.736964 2.560698 1.098519 2.515775 8 H 2.133566 3.719581 2.536998 1.098381 3.121837 9 H 3.917263 4.036575 1.097499 2.919171 4.548615 10 H 2.918885 1.097499 4.036585 3.916810 2.792498 11 C 2.882276 1.340712 2.460113 3.198543 3.408491 12 H 3.573972 2.122533 3.399738 3.995267 4.163866 13 C 3.198703 2.460112 1.340711 2.882278 3.905461 14 H 3.995297 3.399726 2.122533 3.573998 4.833498 15 H 2.458979 1.098621 2.731511 2.978727 2.257333 16 H 2.979329 2.731529 1.098620 2.459094 3.231080 6 7 8 9 10 6 H 0.000000 7 H 3.121837 0.000000 8 H 2.512104 1.850941 0.000000 9 H 4.503990 2.792940 2.723171 0.000000 10 H 2.723317 4.547920 4.503718 5.122657 0.000000 11 C 2.750762 3.905181 3.345799 3.458453 2.135831 12 H 3.110382 4.833356 3.961010 4.290427 2.478302 13 C 3.345912 3.408479 2.750617 2.135830 3.458451 14 H 3.960899 4.163976 3.110285 2.478303 4.290408 15 H 2.953148 3.230184 3.748617 3.781688 1.850607 16 H 3.749166 2.257280 2.952928 1.850605 3.781720 11 12 13 14 15 11 C 0.000000 12 H 1.103721 0.000000 13 C 1.444390 2.162559 0.000000 14 H 2.162555 2.394402 1.103722 0.000000 15 H 2.147548 3.119740 2.771051 3.849236 0.000000 16 H 2.771051 3.849239 2.147546 3.119741 2.123223 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): 4.1505506 3.3849884 2.2215798 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 139.8505771928 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) = 0.881893500974E-01 A.U. after 11 cycles Convg = 0.2784D-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=9.08D-09 Max=4.02D-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 0.009373356 0.000163202 -0.003254167 2 6 -0.007770680 -0.002895952 0.002946936 3 6 -0.007774065 0.002867708 0.002942876 4 6 0.009374086 -0.000128750 -0.003253577 5 1 0.000627176 -0.000013262 -0.000222799 6 1 0.000429755 0.000000117 -0.000094743 7 1 0.000627492 0.000015513 -0.000222833 8 1 0.000429568 0.000001613 -0.000094499 9 1 -0.001398228 0.000243237 0.000576263 10 1 -0.001397823 -0.000248134 0.000576747 11 6 -0.001025734 -0.000269409 0.000194385 12 1 -0.000138590 0.000094992 -0.000023728 13 6 -0.001027156 0.000264941 0.000196480 14 1 -0.000138893 -0.000095343 -0.000023021 15 1 -0.000095046 -0.000300559 -0.000121901 16 1 -0.000095217 0.000300086 -0.000122417 ------------------------------------------------------------------- Cartesian Forces: Max 0.009374086 RMS 0.002739782 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.49369 # 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 1.669026 -0.662828 -0.318698 2 6 0 -0.524746 -1.478627 0.578283 3 6 0 -0.529961 1.477067 0.578030 4 6 0 1.666732 0.668270 -0.318566 5 1 0 2.054432 -1.254885 0.522418 6 1 0 1.324477 -1.254104 -1.177765 7 1 0 2.050072 1.261481 0.522681 8 1 0 1.320172 1.258525 -1.177526 9 1 0 -0.465826 2.567524 0.471366 10 1 0 -0.456849 -2.568879 0.471859 11 6 0 -1.231914 -0.724775 -0.274327 12 1 0 -1.797649 -1.198380 -1.095475 13 6 0 -1.234407 0.720578 -0.274495 14 1 0 -1.801672 1.192034 -1.095824 15 1 0 -0.008642 -1.067378 1.456432 16 1 0 -0.012531 1.067807 1.456328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.506540 0.000000 3 C 3.196688 2.955698 0.000000 4 C 1.331100 3.196260 2.506690 0.000000 5 H 1.098429 2.589467 3.761083 2.134500 0.000000 6 H 1.098325 2.560028 3.739125 2.133280 1.850258 7 H 2.134497 3.760448 2.589616 1.098428 2.516370 8 H 2.133279 3.738796 2.559831 1.098325 3.121887 9 H 3.951830 4.047992 1.097537 2.962931 4.578768 10 H 2.962660 1.097537 4.047999 3.951392 2.834725 11 C 2.901940 1.339896 2.463201 3.216315 3.422848 12 H 3.592775 2.121387 3.400834 4.011222 4.178432 13 C 3.216471 2.463199 1.339895 2.901945 3.918416 14 H 4.011257 3.400824 2.121387 3.592810 4.845169 15 H 2.475746 1.098470 2.741817 2.994991 2.272403 16 H 2.995572 2.741834 1.098469 2.475844 3.246448 6 7 8 9 10 6 H 0.000000 7 H 3.121886 0.000000 8 H 2.512633 1.850261 0.000000 9 H 4.530967 2.835158 2.760817 0.000000 10 H 2.760981 4.578088 4.530706 5.136411 0.000000 11 C 2.762522 3.918146 3.355949 3.461529 2.135004 12 H 3.123707 4.845028 3.970381 4.290778 2.476398 13 C 3.356062 3.422844 2.762377 2.135002 3.461527 14 H 3.970280 4.178554 3.123621 2.476397 4.290764 15 H 2.958221 3.245578 3.756768 3.793663 1.850616 16 H 3.757301 2.272342 2.957982 1.850615 3.793690 11 12 13 14 15 11 C 0.000000 12 H 1.103921 0.000000 13 C 1.445355 2.161863 0.000000 14 H 2.161860 2.390418 1.103922 0.000000 15 H 2.146928 3.119285 2.774057 3.851482 0.000000 16 H 2.774060 3.851487 2.146927 3.119285 2.135188 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): 4.1305663 3.3322827 2.1957544 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 139.5455710420 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) = 0.868185161610E-01 A.U. after 11 cycles Convg = 0.2267D-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=5.61D-06 Max=3.34D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.64D-07 Max=3.26D-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 50.10 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 0.008010796 0.000113043 -0.002656804 2 6 -0.006457132 -0.002273077 0.002349888 3 6 -0.006460156 0.002249690 0.002346948 4 6 0.008012284 -0.000083777 -0.002656703 5 1 0.000588372 -0.000006743 -0.000194960 6 1 0.000407713 0.000002776 -0.000089840 7 1 0.000588739 0.000008839 -0.000195029 8 1 0.000407700 -0.000001174 -0.000089694 9 1 -0.001174398 0.000159479 0.000472548 10 1 -0.001174169 -0.000163584 0.000472854 11 6 -0.001113926 -0.000180018 0.000216154 12 1 -0.000158713 0.000075667 0.000004426 13 6 -0.001115027 0.000175510 0.000217567 14 1 -0.000158937 -0.000076132 0.000004941 15 1 -0.000101460 -0.000260738 -0.000100920 16 1 -0.000101686 0.000260239 -0.000101375 ------------------------------------------------------------------- Cartesian Forces: Max 0.008012284 RMS 0.002302386 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 = 2.74311 # 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 1.686735 -0.662491 -0.324378 2 6 0 -0.538789 -1.483265 0.583212 3 6 0 -0.544010 1.481655 0.582953 4 6 0 1.684445 0.667998 -0.324246 5 1 0 2.070025 -1.255028 0.517274 6 1 0 1.335223 -1.254276 -1.180213 7 1 0 2.065676 1.261679 0.517535 8 1 0 1.330918 1.258740 -1.179971 9 1 0 -0.495846 2.573606 0.483014 10 1 0 -0.486855 -2.575066 0.483514 11 6 0 -1.234705 -0.725163 -0.273791 12 1 0 -1.802325 -1.196518 -1.095190 13 6 0 -1.237200 0.720955 -0.273956 14 1 0 -1.806354 1.190158 -1.095526 15 1 0 -0.010690 -1.073356 1.454665 16 1 0 -0.014582 1.073774 1.454551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.539753 0.000000 3 C 3.224412 2.964925 0.000000 4 C 1.330491 3.224002 2.539894 0.000000 5 H 1.098358 2.619609 3.785092 2.134211 0.000000 6 H 1.098282 2.583414 3.758403 2.133020 1.849702 7 H 2.134208 3.784478 2.619758 1.098357 2.516711 8 H 2.133020 3.758087 2.583206 1.098282 3.121850 9 H 3.985958 4.058336 1.097572 3.006107 4.609046 10 H 3.005848 1.097572 4.058341 3.985535 2.877720 11 C 2.922549 1.339206 2.465991 3.234947 3.439154 12 H 3.612876 2.120325 3.401783 4.028441 4.195063 13 C 3.235098 2.465989 1.339205 2.922557 3.932974 14 H 4.028479 3.401775 2.120324 3.612921 4.858638 15 H 2.493001 1.098337 2.751798 3.011698 2.289341 16 H 3.012256 2.751813 1.098336 2.493084 3.263034 6 7 8 9 10 6 H 0.000000 7 H 3.121849 0.000000 8 H 2.513020 1.849704 0.000000 9 H 4.557611 2.878148 2.798475 0.000000 10 H 2.798650 4.608382 4.557362 5.148679 0.000000 11 C 2.775985 3.932715 3.367411 3.464180 2.134229 12 H 3.139231 4.858502 3.981544 4.290856 2.474503 13 C 3.367521 3.439161 2.775843 2.134227 3.464178 14 H 3.981449 4.195199 3.139158 2.474500 4.290845 15 H 2.964253 3.262193 3.765620 3.805235 1.850675 16 H 3.766135 2.289275 2.963999 1.850674 3.805258 11 12 13 14 15 11 C 0.000000 12 H 1.104112 0.000000 13 C 1.446119 2.161132 0.000000 14 H 2.161130 2.386679 1.104113 0.000000 15 H 2.146395 3.118795 2.777050 3.853748 0.000000 16 H 2.777056 3.853755 2.146395 3.118795 2.147134 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): 4.1126033 3.2791076 2.1698104 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 139.2394276109 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) = 0.856657455265E-01 A.U. after 10 cycles Convg = 0.8524D-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=6.40D-07 Max=3.12D-06 LinEq1: Iter= 7 NonCon= 9 RMS=7.17D-08 Max=3.25D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.44D-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 0.006851894 0.000078918 -0.002147067 2 6 -0.005323957 -0.001742182 0.001840600 3 6 -0.005326428 0.001722947 0.001838473 4 6 0.006853745 -0.000054013 -0.002147235 5 1 0.000540818 -0.000002665 -0.000167244 6 1 0.000376562 0.000004337 -0.000079397 7 1 0.000541200 0.000004579 -0.000167329 8 1 0.000376667 -0.000002880 -0.000079325 9 1 -0.000956864 0.000095392 0.000374574 10 1 -0.000956770 -0.000098738 0.000374754 11 6 -0.001214660 -0.000119927 0.000241614 12 1 -0.000168600 0.000059595 0.000021988 13 6 -0.001215516 0.000115261 0.000242552 14 1 -0.000168766 -0.000060124 0.000022363 15 1 -0.000104546 -0.000217691 -0.000084464 16 1 -0.000104778 0.000217193 -0.000084856 ------------------------------------------------------------------- Cartesian Forces: Max 0.006853745 RMS 0.001931109 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 2.99252 # 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 1.704835 -0.662197 -0.329825 2 6 0 -0.552555 -1.487423 0.587768 3 6 0 -0.557782 1.485762 0.587504 4 6 0 1.702552 0.667769 -0.329693 5 1 0 2.086989 -1.255070 0.512035 6 1 0 1.346961 -1.254391 -1.182695 7 1 0 2.082653 1.261781 0.512292 8 1 0 1.342660 1.258900 -1.182452 9 1 0 -0.524673 2.578857 0.493811 10 1 0 -0.515671 -2.580417 0.494316 11 6 0 -1.238326 -0.725474 -0.273080 12 1 0 -1.808124 -1.194798 -1.094373 13 6 0 -1.240823 0.721253 -0.273242 14 1 0 -1.812158 1.188419 -1.094698 15 1 0 -0.013255 -1.079101 1.452939 16 1 0 -0.017151 1.079505 1.452815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.572700 0.000000 3 C 3.251870 2.973190 0.000000 4 C 1.329968 3.251476 2.572834 0.000000 5 H 1.098302 2.650833 3.809550 2.133918 0.000000 6 H 1.098250 2.607106 3.777577 2.132781 1.849256 7 H 2.133916 3.808955 2.650986 1.098302 2.516854 8 H 2.132781 3.777275 2.606892 1.098251 3.121755 9 H 4.019143 4.067460 1.097602 3.048105 4.638976 10 H 3.047856 1.097602 4.067465 4.018733 2.920736 11 C 2.944388 1.338621 2.468463 3.254703 3.457542 12 H 3.634430 2.119358 3.402568 4.047065 4.213797 13 C 3.254848 2.468461 1.338620 2.944401 3.949284 14 H 4.047104 3.402561 2.119357 3.634487 4.873970 15 H 2.510755 1.098223 2.761161 3.028750 2.308093 16 H 3.029285 2.761174 1.098222 2.510825 3.280657 6 7 8 9 10 6 H 0.000000 7 H 3.121753 0.000000 8 H 2.513294 1.849258 0.000000 9 H 4.583391 2.921161 2.835326 0.000000 10 H 2.835509 4.638329 4.583154 5.159281 0.000000 11 C 2.791211 3.949037 3.380264 3.466414 2.133527 12 H 3.156884 4.873839 3.994475 4.290693 2.472713 13 C 3.380369 3.457561 2.791076 2.133526 3.466412 14 H 3.994384 4.213948 3.156825 2.472710 4.290684 15 H 2.971107 3.279844 3.774922 3.816036 1.850764 16 H 3.775418 2.308027 2.970841 1.850763 3.816054 11 12 13 14 15 11 C 0.000000 12 H 1.104291 0.000000 13 C 1.446729 2.160402 0.000000 14 H 2.160400 2.383221 1.104291 0.000000 15 H 2.145924 3.118291 2.779910 3.855925 0.000000 16 H 2.779916 3.855931 2.145925 3.118291 2.158609 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): 4.0968946 3.2253393 2.1436998 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 138.9325907622 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) = 0.846995517060E-01 A.U. after 10 cycles Convg = 0.7620D-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=5.17D-06 Max=3.20D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.17D-07 Max=3.08D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.84D-08 Max=3.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.14D-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 0.005876707 0.000054921 -0.001717428 2 6 -0.004357658 -0.001298274 0.001411607 3 6 -0.004359505 0.001282559 0.001410065 4 6 0.005878649 -0.000033654 -0.001717716 5 1 0.000491031 -0.000000315 -0.000141518 6 1 0.000342423 0.000005131 -0.000066478 7 1 0.000491403 0.000002040 -0.000141607 8 1 0.000342602 -0.000003818 -0.000066457 9 1 -0.000759196 0.000051187 0.000287331 10 1 -0.000759190 -0.000053846 0.000287428 11 6 -0.001316058 -0.000078393 0.000265300 12 1 -0.000172622 0.000046012 0.000032850 13 6 -0.001316716 0.000073506 0.000265928 14 1 -0.000172750 -0.000046576 0.000033127 15 1 -0.000104460 -0.000174713 -0.000071050 16 1 -0.000104661 0.000174235 -0.000071383 ------------------------------------------------------------------- Cartesian Forces: Max 0.005878649 RMS 0.001621286 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 3.24191 # 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 1.723386 -0.661935 -0.334991 2 6 0 -0.565952 -1.491036 0.591872 3 6 0 -0.571183 1.489327 0.591603 4 6 0 1.721109 0.667575 -0.334860 5 1 0 2.105263 -1.255035 0.506781 6 1 0 1.359609 -1.254461 -1.185100 7 1 0 2.100942 1.261810 0.507035 8 1 0 1.355314 1.259019 -1.184857 9 1 0 -0.551687 2.583235 0.503501 10 1 0 -0.542675 -2.584889 0.504010 11 6 0 -1.242962 -0.725726 -0.272153 12 1 0 -1.815140 -1.193254 -1.093033 13 6 0 -1.245461 0.721488 -0.272314 14 1 0 -1.819179 1.186852 -1.093348 15 1 0 -0.016327 -1.084382 1.451190 16 1 0 -0.020225 1.084770 1.451056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.605293 0.000000 3 C 3.278956 2.980368 0.000000 4 C 1.329512 3.278579 2.605421 0.000000 5 H 1.098261 2.682969 3.834329 2.133626 0.000000 6 H 1.098228 2.630852 3.796447 2.132560 1.848908 7 H 2.133624 3.833755 2.683127 1.098260 2.516848 8 H 2.132560 3.796160 2.630636 1.098229 3.121622 9 H 4.050945 4.075255 1.097623 3.088398 4.668159 10 H 3.088156 1.097623 4.075258 4.050549 2.963122 11 C 2.967699 1.338126 2.470591 3.275811 3.478148 12 H 3.657607 2.118502 3.403185 4.067255 4.234711 13 C 3.275948 2.470589 1.338125 2.967719 3.967490 14 H 4.067294 3.403180 2.118501 3.657676 4.891264 15 H 2.528933 1.098126 2.769609 3.045983 2.328556 16 H 3.046493 2.769619 1.098126 2.528991 3.299097 6 7 8 9 10 6 H 0.000000 7 H 3.121621 0.000000 8 H 2.513484 1.848909 0.000000 9 H 4.607856 2.963548 2.870671 0.000000 10 H 2.870856 4.667528 4.607631 5.168133 0.000000 11 C 2.808275 3.967257 3.394596 3.468245 2.132914 12 H 3.176673 4.891140 4.009221 4.290350 2.471106 13 C 3.394693 3.478181 2.808150 2.132912 3.468244 14 H 4.009130 4.234878 3.176632 2.471103 4.290344 15 H 2.978615 3.298314 3.784398 3.825721 1.850868 16 H 3.784873 2.328491 2.978340 1.850868 3.825735 11 12 13 14 15 11 C 0.000000 12 H 1.104452 0.000000 13 C 1.447216 2.159711 0.000000 14 H 2.159709 2.380109 1.104452 0.000000 15 H 2.145502 3.117796 2.782517 3.857908 0.000000 16 H 2.782522 3.857914 2.145502 3.117796 2.169156 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): 4.0836770 3.1709708 2.1174144 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 138.6258218527 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) = 0.838890588459E-01 A.U. after 10 cycles Convg = 0.6460D-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=7.86D-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 0.005063478 0.000037769 -0.001359711 2 6 -0.003545639 -0.000937431 0.001055594 3 6 -0.003546883 0.000924662 0.001054473 4 6 0.005065356 -0.000019518 -0.001360029 5 1 0.000442784 0.000000950 -0.000118669 6 1 0.000308712 0.000005386 -0.000052960 7 1 0.000443127 0.000000594 -0.000118753 8 1 0.000308927 -0.000004207 -0.000052971 9 1 -0.000589766 0.000024144 0.000213950 10 1 -0.000589808 -0.000026216 0.000213999 11 6 -0.001405310 -0.000049020 0.000283287 12 1 -0.000174277 0.000034571 0.000040229 13 6 -0.001405812 0.000043911 0.000283724 14 1 -0.000174380 -0.000035155 0.000040439 15 1 -0.000100178 -0.000134553 -0.000061162 16 1 -0.000100330 0.000134113 -0.000061440 ------------------------------------------------------------------- Cartesian Forces: Max 0.005065356 RMS 0.001367486 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 3.49127 # 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 1.742388 -0.661702 -0.339812 2 6 0 -0.578856 -1.494058 0.595438 3 6 0 -0.584092 1.492303 0.595165 4 6 0 1.740119 0.667410 -0.339683 5 1 0 2.124754 -1.254944 0.501597 6 1 0 1.373068 -1.254500 -1.187319 7 1 0 2.120449 1.261787 0.501847 8 1 0 1.368782 1.259109 -1.187077 9 1 0 -0.576424 2.586753 0.511914 10 1 0 -0.567405 -2.588493 0.512426 11 6 0 -1.248758 -0.725930 -0.270982 12 1 0 -1.823517 -1.191921 -1.091122 13 6 0 -1.251259 0.721671 -0.271141 14 1 0 -1.827561 1.185491 -1.091428 15 1 0 -0.019780 -1.088995 1.449294 16 1 0 -0.023680 1.089365 1.449151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.637363 0.000000 3 C 3.305515 2.986366 0.000000 4 C 1.329114 3.305154 2.637488 0.000000 5 H 1.098231 2.715786 3.859271 2.133341 0.000000 6 H 1.098214 2.654359 3.814794 2.132358 1.848640 7 H 2.133339 3.858717 2.715951 1.098230 2.516736 8 H 2.132358 3.814523 2.654145 1.098214 3.121470 9 H 4.081027 4.081667 1.097639 3.126574 4.696287 10 H 3.126336 1.097638 4.081669 4.080645 3.004362 11 C 2.992627 1.337712 2.472357 3.298409 3.501045 12 H 3.682563 2.117770 3.403644 4.089165 4.257883 13 C 3.298538 2.472356 1.337711 2.992654 3.987680 14 H 4.089203 3.403640 2.117769 3.682644 4.910626 15 H 2.547295 1.098049 2.776883 3.063109 2.350467 16 H 3.063596 2.776891 1.098049 2.547344 3.318044 6 7 8 9 10 6 H 0.000000 7 H 3.121468 0.000000 8 H 2.513612 1.848642 0.000000 9 H 4.630673 3.004790 2.903969 0.000000 10 H 2.904154 4.695672 4.630462 5.175254 0.000000 11 C 2.827195 3.987461 3.410444 3.469701 2.132396 12 H 3.198644 4.910509 4.025857 4.289911 2.469736 13 C 3.410531 3.501093 2.827082 2.132394 3.469701 14 H 4.025764 4.258067 3.198621 2.469733 4.289907 15 H 2.986494 3.317290 3.793698 3.834013 1.850975 16 H 3.794151 2.350405 2.986212 1.850975 3.834023 11 12 13 14 15 11 C 0.000000 12 H 1.104592 0.000000 13 C 1.447604 2.159093 0.000000 14 H 2.159092 2.377416 1.104593 0.000000 15 H 2.145122 3.117334 2.784770 3.859615 0.000000 16 H 2.784775 3.859620 2.145123 3.117334 2.178364 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): 4.0731418 3.1161680 2.0910024 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 138.3204269104 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) = 0.832051927786E-01 A.U. after 10 cycles Convg = 0.5595D-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=4.83D-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=3.31D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.60D-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 0.004391163 0.000025469 -0.001066002 2 6 -0.002875615 -0.000655252 0.000765093 3 6 -0.002876341 0.000644905 0.000764269 4 6 0.004392893 -0.000009699 -0.001066298 5 1 0.000398284 0.000001611 -0.000099097 6 1 0.000277132 0.000005297 -0.000039942 7 1 0.000398591 -0.000000233 -0.000099172 8 1 0.000277357 -0.000004240 -0.000039969 9 1 -0.000452182 0.000009723 0.000155521 10 1 -0.000452242 -0.000011318 0.000155545 11 6 -0.001472351 -0.000028278 0.000294322 12 1 -0.000175555 0.000025246 0.000046283 13 6 -0.001472729 0.000022998 0.000294647 14 1 -0.000175642 -0.000025842 0.000046448 15 1 -0.000091334 -0.000099603 -0.000055710 16 1 -0.000091431 0.000099216 -0.000055940 ------------------------------------------------------------------- Cartesian Forces: Max 0.004392893 RMS 0.001163547 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 3.74061 # 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 1.761781 -0.661493 -0.344223 2 6 0 -0.591143 -1.496481 0.598383 3 6 0 -0.596381 1.494681 0.598107 4 6 0 1.759520 0.667271 -0.344095 5 1 0 2.145329 -1.254815 0.496565 6 1 0 1.387195 -1.254517 -1.189246 7 1 0 2.141041 1.261730 0.496812 8 1 0 1.382920 1.259180 -1.189004 9 1 0 -0.598652 2.589473 0.518986 10 1 0 -0.589628 -2.591291 0.519500 11 6 0 -1.255783 -0.726097 -0.269553 12 1 0 -1.833415 -1.190822 -1.088549 13 6 0 -1.258285 0.721813 -0.269710 14 1 0 -1.837465 1.184360 -1.088848 15 1 0 -0.023368 -1.092806 1.447065 16 1 0 -0.027267 1.093159 1.446914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.668701 0.000000 3 C 3.331366 2.991167 0.000000 4 C 1.328766 3.331022 2.668824 0.000000 5 H 1.098210 2.749009 3.884201 2.133066 0.000000 6 H 1.098206 2.677309 3.832400 2.132176 1.848439 7 H 2.133065 3.883668 2.749183 1.098209 2.516549 8 H 2.132177 3.832147 2.677099 1.098206 3.121312 9 H 4.109203 4.086732 1.097649 3.162396 4.723186 10 H 3.162160 1.097649 4.086734 4.108834 3.044122 11 C 3.019179 1.337367 2.473762 3.322512 3.526194 12 H 3.709400 2.117170 3.403967 4.112895 4.283350 13 C 3.322633 2.473761 1.337366 3.019215 4.009841 14 H 4.112932 3.403964 2.117169 3.709493 4.932115 15 H 2.565443 1.097991 2.782834 3.079742 2.373382 16 H 3.080206 2.782840 1.097991 2.565483 3.337113 6 7 8 9 10 6 H 0.000000 7 H 3.121310 0.000000 8 H 2.513701 1.848440 0.000000 9 H 4.651656 3.044554 2.934883 0.000000 10 H 2.935065 4.722588 4.651458 5.180772 0.000000 11 C 2.847875 4.009636 3.427750 3.470824 2.131975 12 H 3.222813 4.932006 4.044431 4.289457 2.468632 13 C 3.427826 3.526257 2.847777 2.131974 3.470823 14 H 4.044333 4.283551 3.222810 2.468629 4.289454 15 H 2.994324 3.336388 3.802413 3.840763 1.851077 16 H 3.802844 2.373325 2.994037 1.851076 3.840771 11 12 13 14 15 11 C 0.000000 12 H 1.104710 0.000000 13 C 1.447912 2.158575 0.000000 14 H 2.158574 2.375185 1.104710 0.000000 15 H 2.144784 3.116925 2.786608 3.860995 0.000000 16 H 2.786611 3.860999 2.144785 3.116925 2.185969 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): 4.0653690 3.0612709 2.0645648 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 138.0181728062 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) = 0.826218456361E-01 A.U. after 10 cycles Convg = 0.5218D-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=5.64D-07 Max=3.15D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.62D-08 Max=3.37D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.36D-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 0.003839942 0.000016667 -0.000828598 2 6 -0.002334059 -0.000444793 0.000531860 3 6 -0.002334384 0.000436395 0.000531240 4 6 0.003841483 -0.000002924 -0.000828847 5 1 0.000358781 0.000001983 -0.000082923 6 1 0.000248376 0.000005045 -0.000027990 7 1 0.000359050 -0.000000751 -0.000082988 8 1 0.000248595 -0.000004098 -0.000028026 9 1 -0.000345732 0.000003053 0.000111110 10 1 -0.000345794 -0.000004277 0.000111120 11 6 -0.001512122 -0.000014296 0.000299761 12 1 -0.000176955 0.000018094 0.000052127 13 6 -0.001512408 0.000008928 0.000300019 14 1 -0.000177031 -0.000018700 0.000052261 15 1 -0.000078846 -0.000071529 -0.000054966 16 1 -0.000078896 0.000071203 -0.000055158 ------------------------------------------------------------------- Cartesian Forces: Max 0.003841483 RMS 0.001002480 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 3.98994 # 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 1.781458 -0.661306 -0.348168 2 6 0 -0.602711 -1.498345 0.600646 3 6 0 -0.607949 1.496504 0.600366 4 6 0 1.779206 0.667154 -0.348042 5 1 0 2.166825 -1.254661 0.491748 6 1 0 1.401797 -1.254522 -1.190785 7 1 0 2.162553 1.261649 0.491991 8 1 0 1.397535 1.259241 -1.190544 9 1 0 -0.618381 2.591504 0.524746 10 1 0 -0.609354 -2.593391 0.525262 11 6 0 -1.264016 -0.726235 -0.267865 12 1 0 -1.844956 -1.189958 -1.085216 13 6 0 -1.266520 0.721922 -0.268021 14 1 0 -1.849011 1.183456 -1.085508 15 1 0 -0.026767 -1.095793 1.444289 16 1 0 -0.030664 1.096130 1.444129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.699101 0.000000 3 C 3.356356 2.994854 0.000000 4 C 1.328462 3.356028 2.699223 0.000000 5 H 1.098197 2.782367 3.908974 2.132807 0.000000 6 H 1.098203 2.699394 3.849084 2.132016 1.848291 7 H 2.132806 3.908461 2.782550 1.098196 2.516314 8 H 2.132016 3.848848 2.699189 1.098203 3.121156 9 H 4.135454 4.090583 1.097657 3.195826 4.748836 10 H 3.195593 1.097657 4.090584 4.135097 3.082286 11 C 3.047225 1.337083 2.474836 3.348008 3.553437 12 H 3.738127 2.116697 3.404181 4.138459 4.311077 13 C 3.348121 2.474835 1.337082 3.047269 4.033855 14 H 4.138493 3.404179 2.116696 3.738233 4.955712 15 H 2.582898 1.097950 2.787468 3.095475 2.396752 16 H 3.095917 2.787473 1.097950 2.582930 3.355921 6 7 8 9 10 6 H 0.000000 7 H 3.121154 0.000000 8 H 2.513766 1.848292 0.000000 9 H 4.670769 3.082723 2.963286 0.000000 10 H 2.963463 4.748254 4.670585 5.184902 0.000000 11 C 2.870093 4.033664 3.446347 3.471666 2.131644 12 H 3.249111 4.955613 4.064901 4.289046 2.467788 13 C 3.446410 3.553515 2.870009 2.131643 3.471666 14 H 4.064797 4.311295 3.249129 2.467786 4.289044 15 H 3.001601 3.355224 3.810140 3.846001 1.851167 16 H 3.810549 2.396699 3.001310 1.851167 3.846006 11 12 13 14 15 11 C 0.000000 12 H 1.104805 0.000000 13 C 1.448158 2.158166 0.000000 14 H 2.158165 2.373417 1.104805 0.000000 15 H 2.144488 3.116581 2.788024 3.862049 0.000000 16 H 2.788027 3.862052 2.144489 3.116581 2.191926 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): 4.0602810 3.0067290 2.0382303 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 137.7209286670 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) = 0.821168103362E-01 A.U. after 10 cycles Convg = 0.4226D-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=3.44D-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=5.50D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.57D-08 Max=3.42D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.15D-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 0.003390945 0.000010351 -0.000639666 2 6 -0.001904983 -0.000295590 0.000346845 3 6 -0.001905028 0.000288730 0.000346365 4 6 0.003392294 0.000001746 -0.000639860 5 1 0.000324797 0.000002255 -0.000070056 6 1 0.000222601 0.000004782 -0.000017308 7 1 0.000325029 -0.000001149 -0.000070110 8 1 0.000222806 -0.000003933 -0.000017344 9 1 -0.000266470 0.000000302 0.000078359 10 1 -0.000266525 -0.000001249 0.000078363 11 6 -0.001524983 -0.000005921 0.000302241 12 1 -0.000178038 0.000013063 0.000058131 13 6 -0.001525205 0.000000549 0.000302457 14 1 -0.000178105 -0.000013674 0.000058246 15 1 -0.000064561 -0.000050815 -0.000058249 16 1 -0.000064577 0.000050551 -0.000058413 ------------------------------------------------------------------- Cartesian Forces: Max 0.003392294 RMS 0.000876720 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 4.23926 # 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 1.801293 -0.661138 -0.351619 2 6 0 -0.613508 -1.499737 0.602197 3 6 0 -0.618745 1.497857 0.601914 4 6 0 1.799049 0.667056 -0.351494 5 1 0 2.189078 -1.254492 0.487174 6 1 0 1.416654 -1.254520 -1.191859 7 1 0 2.184824 1.261557 0.487414 8 1 0 1.412405 1.259295 -1.191620 9 1 0 -0.635820 2.592982 0.529283 10 1 0 -0.626791 -2.594931 0.529800 11 6 0 -1.273358 -0.726350 -0.265925 12 1 0 -1.858175 -1.189301 -1.081048 13 6 0 -1.275864 0.722004 -0.266079 14 1 0 -1.862235 1.182754 -1.081333 15 1 0 -0.029666 -1.098041 1.440772 16 1 0 -0.033558 1.098364 1.440604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.728420 0.000000 3 C 3.380395 2.997598 0.000000 4 C 1.328197 3.380081 2.728543 0.000000 5 H 1.098189 2.815646 3.933505 2.132565 0.000000 6 H 1.098203 2.720354 3.864719 2.131876 1.848185 7 H 2.132564 3.933011 2.815839 1.098189 2.516053 8 H 2.131877 3.864500 2.720156 1.098204 3.121008 9 H 4.159905 4.093430 1.097664 3.227002 4.773351 10 H 3.226770 1.097664 4.093430 4.159559 3.118928 11 C 3.076536 1.336849 2.475632 3.374698 3.582535 12 H 3.768650 2.116336 3.404315 4.165765 4.340947 13 C 3.374802 2.475631 1.336849 3.076589 4.059526 14 H 4.165797 3.404314 2.116336 3.768768 4.981318 15 H 2.599223 1.097925 2.790946 3.109981 2.420052 16 H 3.110401 2.790950 1.097925 2.599248 3.374178 6 7 8 9 10 6 H 0.000000 7 H 3.121007 0.000000 8 H 2.513818 1.848186 0.000000 9 H 4.688097 3.119371 2.989223 0.000000 10 H 2.989394 4.772784 4.687927 5.187921 0.000000 11 C 2.893525 4.059349 3.465980 3.472287 2.131390 12 H 3.277352 4.981226 4.087119 4.288704 2.467170 13 C 3.466030 3.582629 2.893457 2.131389 3.472286 14 H 4.087009 4.341182 3.277391 2.467169 4.288703 15 H 3.007835 3.373508 3.816554 3.849920 1.851245 16 H 3.816941 2.420005 3.007542 1.851245 3.849924 11 12 13 14 15 11 C 0.000000 12 H 1.104880 0.000000 13 C 1.448355 2.157857 0.000000 14 H 2.157856 2.372059 1.104880 0.000000 15 H 2.144234 3.116303 2.789070 3.862816 0.000000 16 H 2.789072 3.862818 2.144234 3.116303 2.196409 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): 4.0576493 2.9530002 2.0121239 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 137.4302535506 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) = 0.816721994751E-01 A.U. after 10 cycles Convg = 0.3295D-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=5.38D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.53D-08 Max=3.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.96D-09 Max=3.82D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.15 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 0.003026226 0.000005741 -0.000491178 2 6 -0.001570200 -0.000194596 0.000200969 3 6 -0.001570067 0.000188934 0.000200581 4 6 0.003027391 0.000005022 -0.000491318 5 1 0.000296265 0.000002535 -0.000060231 6 1 0.000199698 0.000004622 -0.000007852 7 1 0.000296465 -0.000001533 -0.000060276 8 1 0.000199883 -0.000003859 -0.000007885 9 1 -0.000208841 -0.000000786 0.000054445 10 1 -0.000208888 0.000000042 0.000054446 11 6 -0.001515290 -0.000002103 0.000304047 12 1 -0.000178131 0.000009905 0.000064286 13 6 -0.001515473 -0.000003198 0.000304235 14 1 -0.000178189 -0.000010518 0.000064387 15 1 -0.000050427 -0.000036761 -0.000064257 16 1 -0.000050422 0.000036555 -0.000064400 ------------------------------------------------------------------- Cartesian Forces: Max 0.003027391 RMS 0.000778789 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 4.48860 # 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 1.821169 -0.660987 -0.354574 2 6 0 -0.623532 -1.500765 0.603040 3 6 0 -0.628768 1.498848 0.602755 4 6 0 1.818933 0.666976 -0.354450 5 1 0 2.211958 -1.254317 0.482837 6 1 0 1.431540 -1.254514 -1.192413 7 1 0 2.207719 1.261460 0.483075 8 1 0 1.427304 1.259346 -1.192175 9 1 0 -0.651279 2.594050 0.532709 10 1 0 -0.642249 -2.596053 0.533226 11 6 0 -1.283661 -0.726447 -0.263743 12 1 0 -1.873008 -1.188810 -1.076013 13 6 0 -1.286167 0.722065 -0.263896 14 1 0 -1.877076 1.182212 -1.076291 15 1 0 -0.031832 -1.099705 1.436379 16 1 0 -0.035718 1.100017 1.436204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.756595 0.000000 3 C 3.403463 2.999617 0.000000 4 C 1.327965 3.403163 2.756717 0.000000 5 H 1.098187 2.848716 3.957780 2.132343 0.000000 6 H 1.098207 2.740002 3.879240 2.131755 1.848111 7 H 2.132342 3.957304 2.848918 1.098187 2.515781 8 H 2.131756 3.879038 2.739812 1.098207 3.120873 9 H 4.182767 4.095512 1.097670 3.256165 4.796930 10 H 3.255933 1.097670 4.095513 4.182432 3.154250 11 C 3.106848 1.336656 2.476215 3.402343 3.613222 12 H 3.800792 2.116064 3.404394 4.194642 4.372785 13 C 3.402440 2.476214 1.336656 3.106909 4.086634 14 H 4.194672 3.404393 2.116063 3.800921 5.008767 15 H 2.614115 1.097912 2.793517 3.123069 2.442895 16 H 3.123468 2.793520 1.097912 2.614133 3.391732 6 7 8 9 10 6 H 0.000000 7 H 3.120872 0.000000 8 H 2.513863 1.848112 0.000000 9 H 4.703789 3.154700 3.012834 0.000000 10 H 3.012998 4.796378 4.703632 5.190110 0.000000 11 C 2.917807 4.086471 3.486357 3.472743 2.131195 12 H 3.307251 5.008684 4.110842 4.288430 2.466728 13 C 3.486394 3.613330 2.917756 2.131194 3.472742 14 H 4.110725 4.373037 3.307310 2.466727 4.288429 15 H 3.012635 3.391087 3.821452 3.852812 1.851311 16 H 3.821818 2.442852 3.012340 1.851311 3.852815 11 12 13 14 15 11 C 0.000000 12 H 1.104940 0.000000 13 C 1.448514 2.157628 0.000000 14 H 2.157627 2.371025 1.104940 0.000000 15 H 2.144017 3.116085 2.789828 3.863364 0.000000 16 H 2.789830 3.863366 2.144017 3.116085 2.199725 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): 4.0571524 2.9004646 1.9863460 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 137.1471690054 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) = 0.812742610616E-01 A.U. after 10 cycles Convg = 0.2824D-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= 48 RMS=5.27D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.49D-08 Max=3.48D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.80D-09 Max=3.81D-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 0.002729231 0.000002241 -0.000375284 2 6 -0.001310998 -0.000128437 0.000086046 3 6 -0.001310764 0.000123698 0.000085722 4 6 0.002730231 0.000007438 -0.000375374 5 1 0.000272694 0.000002887 -0.000053087 6 1 0.000179424 0.000004629 0.000000564 7 1 0.000272865 -0.000001971 -0.000053123 8 1 0.000179589 -0.000003941 0.000000535 9 1 -0.000167256 -0.000001235 0.000036864 10 1 -0.000167297 0.000000636 0.000036863 11 6 -0.001489105 -0.000001708 0.000306274 12 1 -0.000176809 0.000008233 0.000070426 13 6 -0.001489263 -0.000003470 0.000306442 14 1 -0.000176856 -0.000008842 0.000070520 15 1 -0.000037850 -0.000027939 -0.000071629 16 1 -0.000037838 0.000027783 -0.000071758 ------------------------------------------------------------------- Cartesian Forces: Max 0.002730231 RMS 0.000702022 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.73796 # 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 1.840993 -0.660851 -0.357053 2 6 0 -0.632821 -1.501534 0.603206 3 6 0 -0.638056 1.499583 0.602918 4 6 0 1.838764 0.666910 -0.356929 5 1 0 2.235371 -1.254142 0.478703 6 1 0 1.446249 -1.254506 -1.192411 7 1 0 2.231147 1.261364 0.478939 8 1 0 1.442025 1.259394 -1.192174 9 1 0 -0.665090 2.594831 0.535139 10 1 0 -0.656060 -2.596882 0.535656 11 6 0 -1.294762 -0.726531 -0.261332 12 1 0 -1.889323 -1.188438 -1.070121 13 6 0 -1.297270 0.722111 -0.261485 14 1 0 -1.893396 1.181786 -1.070393 15 1 0 -0.033137 -1.100952 1.431046 16 1 0 -0.037016 1.101256 1.430863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.783631 0.000000 3 C 3.425595 3.001121 0.000000 4 C 1.327762 3.425309 2.783755 0.000000 5 H 1.098188 2.881533 3.981836 2.132139 0.000000 6 H 1.098213 2.758223 3.892627 2.131651 1.848063 7 H 2.132138 3.981377 2.881743 1.098188 2.515510 8 H 2.131652 3.892441 2.758040 1.098213 3.120752 9 H 4.204274 4.097057 1.097676 3.283588 4.819798 10 H 3.283355 1.097676 4.097058 4.203950 3.188506 11 C 3.137903 1.336496 2.476646 3.430715 3.645253 12 H 3.834328 2.115856 3.404437 4.224877 4.406390 13 C 3.430803 2.476646 1.336495 3.137972 4.114974 14 H 4.224905 3.404436 2.115856 3.834469 5.037873 15 H 2.627423 1.097910 2.795444 3.134678 2.465067 16 H 3.135057 2.795446 1.097910 2.627434 3.408556 6 7 8 9 10 6 H 0.000000 7 H 3.120750 0.000000 8 H 2.513904 1.848063 0.000000 9 H 4.718006 3.188962 3.034293 0.000000 10 H 3.034451 4.819258 4.717862 5.191721 0.000000 11 C 2.942585 4.114823 3.507188 3.473082 2.131043 12 H 3.338467 5.037796 4.135778 4.288208 2.466409 13 C 3.507212 3.645374 2.942549 2.131043 3.473082 14 H 4.135654 4.406657 3.338546 2.466408 4.288208 15 H 3.015740 3.407936 3.824738 3.854974 1.851368 16 H 3.825083 2.465027 3.015443 1.851368 3.854976 11 12 13 14 15 11 C 0.000000 12 H 1.104989 0.000000 13 C 1.448644 2.157456 0.000000 14 H 2.157455 2.370227 1.104989 0.000000 15 H 2.143836 3.115913 2.790385 3.863761 0.000000 16 H 2.790387 3.863763 2.143836 3.115913 2.202212 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): 4.0584507 2.8493841 1.9609678 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 136.8721753669 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) = 0.809127667792E-01 A.U. after 10 cycles Convg = 0.2993D-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= 46 RMS=5.18D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.45D-08 Max=3.50D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.74D-09 Max=3.80D-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 0.002485469 -0.000000594 -0.000284848 2 6 -0.001110152 -0.000085522 -0.000004724 3 6 -0.001109865 0.000081499 -0.000005005 4 6 0.002486320 0.000009385 -0.000284896 5 1 0.000253356 0.000003357 -0.000048242 6 1 0.000161474 0.000004837 0.000008195 7 1 0.000253504 -0.000002511 -0.000048271 8 1 0.000161621 -0.000004217 0.000008170 9 1 -0.000137029 -0.000001430 0.000023745 10 1 -0.000137067 0.000000938 0.000023746 11 6 -0.001452215 -0.000003648 0.000308972 12 1 -0.000174015 0.000007616 0.000076360 13 6 -0.001452358 -0.000001374 0.000309125 14 1 -0.000174050 -0.000008215 0.000076448 15 1 -0.000027501 -0.000022774 -0.000079329 16 1 -0.000027490 0.000022653 -0.000079446 ------------------------------------------------------------------- Cartesian Forces: Max 0.002486320 RMS 0.000640979 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 4.98734 # 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 1.860700 -0.660727 -0.359090 2 6 0 -0.641437 -1.502130 0.602740 3 6 0 -0.646668 1.500149 0.602450 4 6 0 1.858478 0.666856 -0.358966 5 1 0 2.259271 -1.253971 0.474714 6 1 0 1.460603 -1.254497 -1.191827 7 1 0 2.255060 1.261274 0.474949 8 1 0 1.456391 1.259439 -1.191591 9 1 0 -0.677546 2.595422 0.536683 10 1 0 -0.668517 -2.597518 0.537200 11 6 0 -1.306511 -0.726604 -0.258709 12 1 0 -1.906944 -1.188149 -1.063412 13 6 0 -1.309021 0.722143 -0.258860 14 1 0 -1.911023 1.181437 -1.063679 15 1 0 -0.033545 -1.101926 1.424763 16 1 0 -0.037417 1.102225 1.424573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.809584 0.000000 3 C 3.446859 3.002283 0.000000 4 C 1.327584 3.446585 2.809707 0.000000 5 H 1.098192 2.914117 4.005742 2.131955 0.000000 6 H 1.098222 2.774953 3.904881 2.131562 1.848034 7 H 2.131954 4.005299 2.914335 1.098192 2.515248 8 H 2.131563 3.904711 2.774776 1.098222 3.120643 9 H 4.224643 4.098244 1.097681 3.309527 4.842164 10 H 3.309294 1.097681 4.098244 4.224328 3.221950 11 C 3.169486 1.336360 2.476977 3.459615 3.678427 12 H 3.869028 2.115693 3.404458 4.256252 4.441566 13 C 3.459697 2.476977 1.336360 3.169562 4.144377 14 H 4.256278 3.404458 2.115693 3.869180 5.068453 15 H 2.639119 1.097915 2.796946 3.144842 2.486507 16 H 3.145203 2.796948 1.097915 2.639125 3.424714 6 7 8 9 10 6 H 0.000000 7 H 3.120642 0.000000 8 H 2.513939 1.848035 0.000000 9 H 4.730888 3.222413 3.053763 0.000000 10 H 3.053914 4.841637 4.730757 5.192948 0.000000 11 C 2.967541 4.144237 3.528210 3.473342 2.130921 12 H 3.370647 5.068383 4.161626 4.288022 2.466168 13 C 3.528222 3.678561 2.967520 2.130921 3.473342 14 H 4.161497 4.441847 3.370745 2.466167 4.288022 15 H 3.017002 3.424116 3.826390 3.856657 1.851419 16 H 3.826716 2.486471 3.016702 1.851419 3.856659 11 12 13 14 15 11 C 0.000000 12 H 1.105030 0.000000 13 C 1.448749 2.157320 0.000000 14 H 2.157320 2.369589 1.105030 0.000000 15 H 2.143685 3.115778 2.790815 3.864066 0.000000 16 H 2.790816 3.864067 2.143685 3.115778 2.204155 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): 4.0612429 2.7999062 1.9360362 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 136.6054054378 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) = 0.805802477620E-01 A.U. after 10 cycles Convg = 0.3432D-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=3.52D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.70D-09 Max=3.79D-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 0.002282885 -0.000003096 -0.000213826 2 6 -0.000953218 -0.000057115 -0.000076780 3 6 -0.000952903 0.000053643 -0.000077031 4 6 0.002283605 0.000011152 -0.000213840 5 1 0.000237475 0.000003985 -0.000045356 6 1 0.000145512 0.000005267 0.000015325 7 1 0.000237602 -0.000003195 -0.000045379 8 1 0.000145642 -0.000004708 0.000015305 9 1 -0.000114653 -0.000001529 0.000013811 10 1 -0.000114687 0.000001116 0.000013810 11 6 -0.001409139 -0.000007018 0.000311725 12 1 -0.000169947 0.000007670 0.000081924 13 6 -0.001409274 0.000002166 0.000311864 14 1 -0.000169970 -0.000008252 0.000082007 15 1 -0.000019468 -0.000019920 -0.000086725 16 1 -0.000019461 0.000019833 -0.000086834 ------------------------------------------------------------------- Cartesian Forces: Max 0.002283605 RMS 0.000591491 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 5.23673 # 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 1.880246 -0.660614 -0.360721 2 6 0 -0.649444 -1.502614 0.601695 3 6 0 -0.654673 1.500604 0.601402 4 6 0 1.878030 0.666812 -0.360598 5 1 0 2.283644 -1.253806 0.470804 6 1 0 1.474449 -1.254486 -1.190638 7 1 0 2.279446 1.261191 0.471038 8 1 0 1.470249 1.259480 -1.190402 9 1 0 -0.688888 2.595890 0.537444 10 1 0 -0.679860 -2.598026 0.537962 11 6 0 -1.318777 -0.726669 -0.255888 12 1 0 -1.925689 -1.187914 -1.055939 13 6 0 -1.321288 0.722165 -0.256038 14 1 0 -1.929775 1.181138 -1.056200 15 1 0 -0.033081 -1.102728 1.417555 16 1 0 -0.036946 1.103026 1.417359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.834526 0.000000 3 C 3.467328 3.003223 0.000000 4 C 1.327428 3.467066 2.834650 0.000000 5 H 1.098199 2.946530 4.029583 2.131789 0.000000 6 H 1.098233 2.790152 3.916004 2.131485 1.848022 7 H 2.131788 4.029155 2.946756 1.098198 2.515000 8 H 2.131486 3.915849 2.789981 1.098233 3.120549 9 H 4.244052 4.099198 1.097685 3.334201 4.864211 10 H 3.333968 1.097685 4.099198 4.243746 3.254811 11 C 3.201422 1.336244 2.477242 3.488887 3.712599 12 H 3.904679 2.115559 3.404466 4.288565 4.478144 13 C 3.488963 2.477242 1.336244 3.201505 4.174721 14 H 4.288590 3.404466 2.115559 3.904840 5.100352 15 H 2.649255 1.097925 2.798182 3.153641 2.507265 16 H 3.153985 2.798182 1.097925 2.649254 3.440314 6 7 8 9 10 6 H 0.000000 7 H 3.120547 0.000000 8 H 2.513970 1.848022 0.000000 9 H 4.742541 3.255279 3.071370 0.000000 10 H 3.071516 4.863695 4.742422 5.193924 0.000000 11 C 2.992401 4.174592 3.549193 3.473548 2.130819 12 H 3.403457 5.100288 4.188104 4.287857 2.465974 13 C 3.549193 3.712745 2.992394 2.130819 3.473548 14 H 4.187968 4.478438 3.403573 2.465973 4.287857 15 H 3.016347 3.439737 3.826417 3.858038 1.851465 16 H 3.826725 2.507232 3.016045 1.851465 3.858039 11 12 13 14 15 11 C 0.000000 12 H 1.105066 0.000000 13 C 1.448837 2.157207 0.000000 14 H 2.157207 2.369055 1.105066 0.000000 15 H 2.143560 3.115669 2.791170 3.864318 0.000000 16 H 2.791170 3.864319 2.143560 3.115669 2.205757 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): 4.0652927 2.7520909 1.9115812 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 136.3467926074 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) = 0.802712807098E-01 A.U. after 10 cycles Convg = 0.3432D-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=2.87D-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=3.53D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.66D-09 Max=3.78D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.05 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 0.002111877 -0.000005524 -0.000157374 2 6 -0.000828873 -0.000037317 -0.000134421 3 6 -0.000828542 0.000034283 -0.000134647 4 6 0.002112480 0.000012962 -0.000157360 5 1 0.000224327 0.000004813 -0.000044172 6 1 0.000131215 0.000005944 0.000022245 7 1 0.000224438 -0.000004069 -0.000044190 8 1 0.000131329 -0.000005438 0.000022230 9 1 -0.000097669 -0.000001609 0.000006189 10 1 -0.000097702 0.000001256 0.000006188 11 6 -0.001362959 -0.000011156 0.000314104 12 1 -0.000164897 0.000008108 0.000087021 13 6 -0.001363086 0.000006485 0.000314232 14 1 -0.000164909 -0.000008674 0.000087102 15 1 -0.000013514 -0.000018427 -0.000093523 16 1 -0.000013515 0.000018363 -0.000093626 ------------------------------------------------------------------- Cartesian Forces: Max 0.002112480 RMS 0.000550481 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 5.48613 # 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 1.899606 -0.660512 -0.361985 2 6 0 -0.656907 -1.503026 0.600120 3 6 0 -0.662133 1.500989 0.599826 4 6 0 1.897396 0.666777 -0.361861 5 1 0 2.308508 -1.253649 0.466898 6 1 0 1.487655 -1.254473 -1.188817 7 1 0 2.304321 1.261117 0.467131 8 1 0 1.483465 1.259517 -1.188581 9 1 0 -0.699304 2.596278 0.537515 10 1 0 -0.690277 -2.598450 0.538033 11 6 0 -1.331454 -0.726727 -0.252888 12 1 0 -1.945390 -1.187715 -1.047755 13 6 0 -1.333966 0.722180 -0.253037 14 1 0 -1.949482 1.180873 -1.048010 15 1 0 -0.031800 -1.103423 1.409461 16 1 0 -0.035658 1.103722 1.409258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.858537 0.000000 3 C 3.487072 3.004019 0.000000 4 C 1.327290 3.486820 2.858660 0.000000 5 H 1.098207 2.978862 4.053443 2.131640 0.000000 6 H 1.098247 2.803787 3.925991 2.131418 1.848024 7 H 2.131639 4.053029 2.979093 1.098207 2.514770 8 H 2.131419 3.925849 2.803623 1.098247 3.120466 9 H 4.262641 4.100001 1.097690 3.357782 4.886087 10 H 3.357549 1.097690 4.100001 4.262343 3.287288 11 C 3.233579 1.336143 2.477464 3.518409 3.747674 12 H 3.941094 2.115444 3.404467 4.321643 4.515990 13 C 3.518479 2.477464 1.336143 3.233668 4.205926 14 H 4.321666 3.404467 2.115444 3.941264 5.133450 15 H 2.657916 1.097940 2.799248 3.161169 2.527456 16 H 3.161497 2.799248 1.097941 2.657909 3.455481 6 7 8 9 10 6 H 0.000000 7 H 3.120465 0.000000 8 H 2.513994 1.848024 0.000000 9 H 4.753030 3.287760 3.087202 0.000000 10 H 3.087342 4.885582 4.752922 5.194736 0.000000 11 C 3.016929 4.205807 3.569938 3.473717 2.130731 12 H 3.436591 5.133391 4.214953 4.287705 2.465808 13 C 3.569928 3.747830 3.016934 2.130730 3.473717 14 H 4.214813 4.516296 3.436723 2.465808 4.287705 15 H 3.013737 3.454924 3.824832 3.859228 1.851509 16 H 3.825123 2.527425 3.013433 1.851509 3.859228 11 12 13 14 15 11 C 0.000000 12 H 1.105098 0.000000 13 C 1.448909 2.157108 0.000000 14 H 2.157108 2.368591 1.105098 0.000000 15 H 2.143457 3.115581 2.791480 3.864541 0.000000 16 H 2.791481 3.864541 2.143457 3.115581 2.207149 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): 4.0704292 2.7059410 1.8876218 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 136.0961946882 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) = 0.799819100799E-01 A.U. after 10 cycles Convg = 0.3962D-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=3.05D-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=3.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.62D-09 Max=3.77D-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 0.001965019 -0.000008093 -0.000111752 2 6 -0.000728621 -0.000022506 -0.000181040 3 6 -0.000728278 0.000019824 -0.000181249 4 6 0.001965518 0.000015003 -0.000111715 5 1 0.000213298 0.000005891 -0.000044530 6 1 0.000118295 0.000006900 0.000029250 7 1 0.000213396 -0.000005184 -0.000044544 8 1 0.000118397 -0.000006443 0.000029238 9 1 -0.000084417 -0.000001711 0.000000267 10 1 -0.000084449 0.000001405 0.000000266 11 6 -0.001315578 -0.000015643 0.000315868 12 1 -0.000159142 0.000008750 0.000091625 13 6 -0.001315703 0.000011153 0.000315986 14 1 -0.000159143 -0.000009295 0.000091702 15 1 -0.000009292 -0.000017687 -0.000099638 16 1 -0.000009299 0.000017637 -0.000099736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001965518 RMS 0.000515729 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.73555 # 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 1.918761 -0.660417 -0.362910 2 6 0 -0.663881 -1.503387 0.598060 3 6 0 -0.669105 1.501324 0.597764 4 6 0 1.916556 0.666750 -0.362786 5 1 0 2.333901 -1.253500 0.462917 6 1 0 1.500097 -1.254457 -1.186328 7 1 0 2.329724 1.261055 0.463151 8 1 0 1.495916 1.259550 -1.186091 9 1 0 -0.708933 2.596610 0.536975 10 1 0 -0.699908 -2.598817 0.537494 11 6 0 -1.344456 -0.726780 -0.249724 12 1 0 -1.965897 -1.187542 -1.038911 13 6 0 -1.346969 0.722188 -0.249872 14 1 0 -1.969994 1.180631 -1.039160 15 1 0 -0.029769 -1.104047 1.400522 16 1 0 -0.033619 1.104350 1.400313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.881684 0.000000 3 C 3.506147 3.004716 0.000000 4 C 1.327169 3.505906 2.881807 0.000000 5 H 1.098216 3.011213 4.077412 2.131508 0.000000 6 H 1.098263 2.815814 3.934813 2.131360 1.848037 7 H 2.131507 4.077010 3.011449 1.098216 2.514559 8 H 2.131361 3.934684 2.815654 1.098263 3.120396 9 H 4.280513 4.100700 1.097694 3.380403 4.907920 10 H 3.380170 1.097694 4.100700 4.280224 3.319554 11 C 3.265854 1.336054 2.477657 3.548085 3.783597 12 H 3.978116 2.115344 3.404464 4.355340 4.555008 13 C 3.548150 2.477657 1.336054 3.265948 4.237949 14 H 4.355363 3.404464 2.115343 3.978294 5.167663 15 H 2.665196 1.097959 2.800202 3.167516 2.547229 16 H 3.167830 2.800202 1.097960 2.665182 3.470349 6 7 8 9 10 6 H 0.000000 7 H 3.120395 0.000000 8 H 2.514011 1.848037 0.000000 9 H 4.762385 3.320030 3.101298 0.000000 10 H 3.101433 4.907424 4.762288 5.195435 0.000000 11 C 3.040913 4.237839 3.590265 3.473860 2.130652 12 H 3.469773 5.167609 4.241942 4.287561 2.465659 13 C 3.590245 3.783762 3.040930 2.130652 3.473860 14 H 4.241797 4.555325 3.469920 2.465659 4.287561 15 H 3.009137 3.469810 3.821632 3.860290 1.851551 16 H 3.821906 2.547198 3.008829 1.851551 3.860291 11 12 13 14 15 11 C 0.000000 12 H 1.105127 0.000000 13 C 1.448970 2.157017 0.000000 14 H 2.157017 2.368176 1.105127 0.000000 15 H 2.143372 3.115509 2.791765 3.864748 0.000000 16 H 2.791765 3.864748 2.143372 3.115509 2.208401 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): 4.0765368 2.6614288 1.8641704 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 135.8534708309 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) = 0.797092137566E-01 A.U. after 10 cycles Convg = 0.4056D-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=3.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.57D-09 Max=3.76D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.05 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 0.001836688 -0.000011008 -0.000074140 2 6 -0.000646240 -0.000010597 -0.000219311 3 6 -0.000645885 0.000008201 -0.000219507 4 6 0.001837091 0.000017459 -0.000074086 5 1 0.000203874 0.000007285 -0.000046373 6 1 0.000106530 0.000008194 0.000036645 7 1 0.000203962 -0.000006609 -0.000046384 8 1 0.000106623 -0.000007782 0.000036635 9 1 -0.000073791 -0.000001850 -0.000004400 10 1 -0.000073824 0.000001581 -0.000004401 11 6 -0.001268095 -0.000020235 0.000316960 12 1 -0.000152904 0.000009485 0.000095761 13 6 -0.001268217 0.000015923 0.000317070 14 1 -0.000152893 -0.000010006 0.000095836 15 1 -0.000006453 -0.000017349 -0.000105106 16 1 -0.000006468 0.000017310 -0.000105199 ------------------------------------------------------------------- Cartesian Forces: Max 0.001837091 RMS 0.000485653 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.98497 # 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 1.937698 -0.660330 -0.363522 2 6 0 -0.670413 -1.503711 0.595551 3 6 0 -0.675634 1.501624 0.595253 4 6 0 1.935497 0.666729 -0.363398 5 1 0 2.359881 -1.253361 0.458780 6 1 0 1.511650 -1.254440 -1.183119 7 1 0 2.355713 1.261003 0.459014 8 1 0 1.507477 1.259577 -1.182881 9 1 0 -0.717882 2.596902 0.535889 10 1 0 -0.708859 -2.599140 0.536408 11 6 0 -1.357715 -0.726828 -0.246410 12 1 0 -1.987084 -1.187389 -1.029446 13 6 0 -1.360228 0.722191 -0.246557 14 1 0 -1.991186 1.180406 -1.029690 15 1 0 -0.027053 -1.104619 1.390772 16 1 0 -0.030896 1.104928 1.390557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.904024 0.000000 3 C 3.524599 3.005340 0.000000 4 C 1.327062 3.524367 2.904146 0.000000 5 H 1.098228 3.043692 4.101575 2.131391 0.000000 6 H 1.098282 2.826163 3.942423 2.131310 1.848061 7 H 2.131390 4.101186 3.043932 1.098228 2.514368 8 H 2.131310 3.942307 2.826008 1.098282 3.120337 9 H 4.297744 4.101321 1.097698 3.402162 4.929817 10 H 3.401929 1.097698 4.101321 4.297462 3.351763 11 C 3.298164 1.335975 2.477828 3.577840 3.820347 12 H 4.015615 2.115253 3.404458 4.389535 4.595136 13 C 3.577899 2.477828 1.335975 3.298263 4.270775 14 H 4.389558 3.404458 2.115253 4.015800 5.202937 15 H 2.671176 1.097981 2.801074 3.172758 2.566746 16 H 3.173057 2.801074 1.097982 2.671156 3.485047 6 7 8 9 10 6 H 0.000000 7 H 3.120336 0.000000 8 H 2.514020 1.848061 0.000000 9 H 4.770601 3.352241 3.113653 0.000000 10 H 3.113784 4.929330 4.770514 5.196050 0.000000 11 C 3.064156 4.270673 3.610001 3.473983 2.130580 12 H 3.502749 5.202886 4.268857 4.287423 2.465523 13 C 3.609973 3.820520 3.064184 2.130580 3.473983 14 H 4.268709 4.595461 3.502910 2.465522 4.287423 15 H 3.002493 3.484525 3.816791 3.861260 1.851591 16 H 3.817050 2.566716 3.002181 1.851591 3.861260 11 12 13 14 15 11 C 0.000000 12 H 1.105154 0.000000 13 C 1.449021 2.156932 0.000000 14 H 2.156932 2.367798 1.105154 0.000000 15 H 2.143305 3.115450 2.792031 3.864945 0.000000 16 H 2.792032 3.864945 2.143305 3.115450 2.209551 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): 4.0835419 2.6185144 1.8412353 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 135.6185255133 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) = 0.794509880514E-01 A.U. after 10 cycles Convg = 0.4092D-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=4.05D-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=3.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.52D-09 Max=3.75D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.06 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 0.001722686 -0.000014481 -0.000042439 2 6 -0.000577232 -0.000000442 -0.000251321 3 6 -0.000576869 -0.000001715 -0.000251503 4 6 0.001722999 0.000020526 -0.000042373 5 1 0.000195630 0.000009083 -0.000049744 6 1 0.000095767 0.000009904 0.000044750 7 1 0.000195711 -0.000008433 -0.000049752 8 1 0.000095853 -0.000009534 0.000044743 9 1 -0.000065048 -0.000002025 -0.000008146 10 1 -0.000065083 0.000001787 -0.000008146 11 6 -0.001221107 -0.000024808 0.000317447 12 1 -0.000146339 0.000010258 0.000099488 13 6 -0.001221221 0.000020670 0.000317547 14 1 -0.000146319 -0.000010755 0.000099559 15 1 -0.000004703 -0.000017231 -0.000110012 16 1 -0.000004724 0.000017197 -0.000110100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722999 RMS 0.000459136 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 6.23439 # 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 1.956404 -0.660250 -0.363838 2 6 0 -0.676538 -1.504005 0.592620 3 6 0 -0.681756 1.501895 0.592319 4 6 0 1.954207 0.666715 -0.363714 5 1 0 2.386521 -1.253231 0.454395 6 1 0 1.522184 -1.254420 -1.179121 7 1 0 2.382360 1.260963 0.454631 8 1 0 1.518018 1.259598 -1.178883 9 1 0 -0.726227 2.597161 0.534308 10 1 0 -0.717207 -2.599430 0.534828 11 6 0 -1.371175 -0.726873 -0.242957 12 1 0 -2.008844 -1.187252 -1.019392 13 6 0 -1.373688 0.722190 -0.243103 14 1 0 -2.012950 1.180197 -1.019631 15 1 0 -0.023708 -1.105149 1.380239 16 1 0 -0.027544 1.105466 1.380018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.925597 0.000000 3 C 3.542456 3.005905 0.000000 4 C 1.326967 3.542233 2.925718 0.000000 5 H 1.098241 3.076414 4.126023 2.131288 0.000000 6 H 1.098304 2.834737 3.948750 2.131266 1.848095 7 H 2.131288 4.125645 3.076656 1.098241 2.514197 8 H 2.131266 3.948645 2.834584 1.098304 3.120289 9 H 4.314383 4.101881 1.097702 3.423126 4.951879 10 H 3.422895 1.097702 4.101881 4.314108 3.384057 11 C 3.330440 1.335905 2.477982 3.607608 3.857931 12 H 4.053477 2.115172 3.404451 4.424125 4.636339 13 C 3.607663 2.477982 1.335905 3.330543 4.304412 14 H 4.424147 3.404451 2.115172 4.053669 5.239243 15 H 2.675927 1.098006 2.801879 3.176952 2.586178 16 H 3.177237 2.801879 1.098006 2.675900 3.499706 6 7 8 9 10 6 H 0.000000 7 H 3.120288 0.000000 8 H 2.514021 1.848095 0.000000 9 H 4.777642 3.384537 3.124217 0.000000 10 H 3.124346 4.951401 4.777565 5.196598 0.000000 11 C 3.086459 4.304317 3.628974 3.474090 2.130515 12 H 3.535277 5.239196 4.295494 4.287291 2.465395 13 C 3.628938 3.858110 3.086496 2.130514 3.474090 14 H 4.295343 4.636672 3.535449 2.465395 4.287292 15 H 2.993725 3.499200 3.810256 3.862154 1.851631 16 H 3.810500 2.586148 2.993408 1.851631 3.862153 11 12 13 14 15 11 C 0.000000 12 H 1.105180 0.000000 13 C 1.449065 2.156853 0.000000 14 H 2.156852 2.367452 1.105180 0.000000 15 H 2.143251 3.115403 2.792285 3.865135 0.000000 16 H 2.792285 3.865135 2.143251 3.115403 2.210618 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): 4.0914015 2.5771575 1.8188236 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 135.3913346548 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) = 0.792055224046E-01 A.U. after 10 cycles Convg = 0.5011D-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=3.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.48D-09 Max=3.74D-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 0.001619909 -0.000018752 -0.000015099 2 6 -0.000518371 0.000008580 -0.000278676 3 6 -0.000517993 -0.000010536 -0.000278847 4 6 0.001620137 0.000024434 -0.000015024 5 1 0.000188190 0.000011400 -0.000054789 6 1 0.000085940 0.000012146 0.000053926 7 1 0.000188267 -0.000010772 -0.000054794 8 1 0.000086022 -0.000011815 0.000053921 9 1 -0.000057689 -0.000002227 -0.000011216 10 1 -0.000057724 0.000002015 -0.000011215 11 6 -0.001174921 -0.000029313 0.000317447 12 1 -0.000139562 0.000011045 0.000102873 13 6 -0.001175031 0.000025344 0.000317539 14 1 -0.000139531 -0.000011516 0.000102940 15 1 -0.000003807 -0.000017237 -0.000114452 16 1 -0.000003836 0.000017204 -0.000114534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620137 RMS 0.000435396 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 = 6.48381 # 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 1.974863 -0.660176 -0.363870 2 6 0 -0.682283 -1.504272 0.589286 3 6 0 -0.687497 1.502141 0.588984 4 6 0 1.972670 0.666705 -0.363745 5 1 0 2.413906 -1.253110 0.449663 6 1 0 1.531557 -1.254398 -1.174247 7 1 0 2.409751 1.260934 0.449900 8 1 0 1.527397 1.259612 -1.174007 9 1 0 -0.734025 2.597393 0.532269 10 1 0 -0.725008 -2.599690 0.532789 11 6 0 -1.384787 -0.726915 -0.239375 12 1 0 -2.031085 -1.187129 -1.008774 13 6 0 -1.387301 0.722185 -0.239520 14 1 0 -2.035195 1.180000 -1.009009 15 1 0 -0.019785 -1.105640 1.368944 16 1 0 -0.023615 1.105967 1.368717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.946427 0.000000 3 C 3.559735 3.006418 0.000000 4 C 1.326883 3.559520 2.946546 0.000000 5 H 1.098256 3.109495 4.150846 2.131200 0.000000 6 H 1.098331 2.841403 3.953694 2.131228 1.848141 7 H 2.131199 4.150478 3.109739 1.098256 2.514047 8 H 2.131228 3.953599 2.841252 1.098331 3.120253 9 H 4.330461 4.102388 1.097706 3.443340 4.974200 10 H 3.443111 1.097706 4.102388 4.330193 3.416572 11 C 3.362618 1.335842 2.478120 3.637328 3.896373 12 H 4.091602 2.115099 3.404443 4.459015 4.678605 13 C 3.637380 2.478120 1.335842 3.362724 4.338887 14 H 4.459038 3.404443 2.115099 4.091799 5.276575 15 H 2.679497 1.098034 2.802624 3.180141 2.605701 16 H 3.180414 2.802624 1.098034 2.679464 3.514457 6 7 8 9 10 6 H 0.000000 7 H 3.120252 0.000000 8 H 2.514014 1.848141 0.000000 9 H 4.783446 3.417051 3.132900 0.000000 10 H 3.133028 4.973731 4.783377 5.197091 0.000000 11 C 3.107617 4.338797 3.647004 3.474183 2.130453 12 H 3.567117 5.276530 4.321648 4.287165 2.465275 13 C 3.646961 3.896557 3.107661 2.130453 3.474183 14 H 4.321495 4.678943 3.567299 2.465275 4.287165 15 H 2.982719 3.513966 3.801946 3.862981 1.851670 16 H 3.802177 2.605669 2.982397 1.851670 3.862980 11 12 13 14 15 11 C 0.000000 12 H 1.105203 0.000000 13 C 1.449102 2.156778 0.000000 14 H 2.156778 2.367133 1.105204 0.000000 15 H 2.143211 3.115368 2.792526 3.865319 0.000000 16 H 2.792526 3.865319 2.143211 3.115368 2.211610 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): 4.1000950 2.5373242 1.7969430 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 135.1719605752 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) = 0.789714385015E-01 A.U. after 10 cycles Convg = 0.4692D-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=3.74D-04 Max=2.97D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.93D-05 Max=2.64D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.98D-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=3.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.42D-09 Max=3.74D-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 0.001526098 -0.000024119 0.000009016 2 6 -0.000467346 0.000016814 -0.000302590 3 6 -0.000466954 -0.000018596 -0.000302752 4 6 0.001526241 0.000029471 0.000009096 5 1 0.000181195 0.000014388 -0.000061756 6 1 0.000077078 0.000015072 0.000064580 7 1 0.000181271 -0.000013779 -0.000061759 8 1 0.000077160 -0.000014778 0.000064576 9 1 -0.000051369 -0.000002448 -0.000013796 10 1 -0.000051407 0.000002259 -0.000013794 11 6 -0.001129701 -0.000033737 0.000317086 12 1 -0.000132646 0.000011833 0.000105978 13 6 -0.001129806 0.000029933 0.000317168 14 1 -0.000132607 -0.000012278 0.000106041 15 1 -0.000003587 -0.000017320 -0.000118508 16 1 -0.000003620 0.000017285 -0.000118584 ------------------------------------------------------------------- Cartesian Forces: Max 0.001526241 RMS 0.000413897 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 = 6.73324 # 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 1.993057 -0.660107 -0.363625 2 6 0 -0.687667 -1.504516 0.585564 3 6 0 -0.692878 1.502365 0.585259 4 6 0 1.990866 0.666700 -0.363499 5 1 0 2.442132 -1.252997 0.444470 6 1 0 1.539615 -1.254374 -1.168385 7 1 0 2.437982 1.260917 0.444708 8 1 0 1.535460 1.259620 -1.168144 9 1 0 -0.741316 2.597602 0.529798 10 1 0 -0.732302 -2.599925 0.530318 11 6 0 -1.398508 -0.726954 -0.235672 12 1 0 -2.053725 -1.187020 -0.997613 13 6 0 -1.401022 0.722178 -0.235816 14 1 0 -2.057837 1.179815 -0.997844 15 1 0 -0.015326 -1.106095 1.356902 16 1 0 -0.019150 1.106433 1.356669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.966524 0.000000 3 C 3.576439 3.006885 0.000000 4 C 1.326809 3.576232 2.966641 0.000000 5 H 1.098274 3.143057 4.176138 2.131125 0.000000 6 H 1.098363 2.845995 3.957133 2.131195 1.848199 7 H 2.131125 4.175780 3.143300 1.098274 2.513918 8 H 2.131196 3.957048 2.845845 1.098363 3.120228 9 H 4.345994 4.102847 1.097709 3.462828 4.996873 10 H 3.462602 1.097709 4.102847 4.345733 3.449437 11 C 3.394636 1.335786 2.478246 3.666942 3.935712 12 H 4.129894 2.115034 3.404435 4.494117 4.721936 13 C 3.666990 2.478246 1.335786 3.394744 4.374236 14 H 4.494139 3.404435 2.115034 4.130094 5.314938 15 H 2.681925 1.098064 2.803315 3.182356 2.625493 16 H 3.182617 2.803315 1.098064 2.681886 3.529438 6 7 8 9 10 6 H 0.000000 7 H 3.120227 0.000000 8 H 2.513997 1.848199 0.000000 9 H 4.787921 3.449914 3.139571 0.000000 10 H 3.139698 4.996412 4.787860 5.197534 0.000000 11 C 3.127409 4.374152 3.663897 3.474265 2.130397 12 H 3.598026 5.314895 4.347110 4.287045 2.465164 13 C 3.663849 3.935899 3.127459 2.130397 3.474265 14 H 4.346955 4.722279 3.598215 2.465164 4.287045 15 H 2.969326 3.528961 3.791754 3.863746 1.851708 16 H 3.791972 2.625460 2.969000 1.851708 3.863746 11 12 13 14 15 11 C 0.000000 12 H 1.105226 0.000000 13 C 1.449134 2.156709 0.000000 14 H 2.156708 2.366839 1.105226 0.000000 15 H 2.143182 3.115342 2.792756 3.865497 0.000000 16 H 2.792756 3.865497 2.143182 3.115343 2.212532 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): 4.1096175 2.4989902 1.7756033 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 134.9605586662 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) = 0.787475749320E-01 A.U. after 10 cycles Convg = 0.4670D-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=3.95D-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=3.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.37D-09 Max=3.73D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.12 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 0.001439625 -0.000030935 0.000030722 2 6 -0.000422526 0.000024451 -0.000323961 3 6 -0.000422118 -0.000026082 -0.000324114 4 6 0.001439688 0.000035985 0.000030804 5 1 0.000174269 0.000018240 -0.000070994 6 1 0.000069327 0.000018877 0.000077174 7 1 0.000174350 -0.000017649 -0.000070996 8 1 0.000069412 -0.000018616 0.000077172 9 1 -0.000045852 -0.000002679 -0.000016019 10 1 -0.000045892 0.000002509 -0.000016017 11 6 -0.001085540 -0.000038078 0.000316469 12 1 -0.000125649 0.000012618 0.000108845 13 6 -0.001085639 0.000034433 0.000316544 14 1 -0.000125600 -0.000013036 0.000108902 15 1 -0.000003908 -0.000017448 -0.000122230 16 1 -0.000003947 0.000017411 -0.000122299 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439688 RMS 0.000394281 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 6.98266 # 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 2.010961 -0.660043 -0.363106 2 6 0 -0.692703 -1.504738 0.581462 3 6 0 -0.697911 1.502568 0.581156 4 6 0 2.008772 0.666699 -0.362979 5 1 0 2.471301 -1.252893 0.438684 6 1 0 1.546190 -1.254347 -1.161401 7 1 0 2.467155 1.260912 0.438924 8 1 0 1.542038 1.259619 -1.161159 9 1 0 -0.748128 2.597789 0.526913 10 1 0 -0.739118 -2.600137 0.527434 11 6 0 -1.412296 -0.726992 -0.231856 12 1 0 -2.076683 -1.186922 -0.985928 13 6 0 -1.414810 0.722169 -0.231999 14 1 0 -2.080798 1.179642 -0.986154 15 1 0 -0.010371 -1.106516 1.344126 16 1 0 -0.014190 1.106866 1.343889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.985886 0.000000 3 C 3.592562 3.007310 0.000000 4 C 1.326743 3.592363 2.986001 0.000000 5 H 1.098295 3.177221 4.201996 2.131063 0.000000 6 H 1.098402 2.848317 3.958923 2.131168 1.848271 7 H 2.131063 4.201647 3.177462 1.098295 2.513808 8 H 2.131168 3.958846 2.848167 1.098402 3.120216 9 H 4.360983 4.103264 1.097713 3.481597 5.019986 10 H 3.481374 1.097713 4.103264 4.360729 3.482777 11 C 3.426427 1.335735 2.478361 3.696387 3.975994 12 H 4.168255 2.114975 3.404427 4.529340 4.766344 13 C 3.696432 2.478361 1.335735 3.426536 4.410504 14 H 4.529362 3.404427 2.114975 4.168458 5.354344 15 H 2.683238 1.098096 2.803953 3.183620 2.645742 16 H 3.183871 2.803953 1.098096 2.683192 3.544789 6 7 8 9 10 6 H 0.000000 7 H 3.120215 0.000000 8 H 2.513969 1.848272 0.000000 9 H 4.790955 3.483249 3.144066 0.000000 10 H 3.144193 5.019534 4.790902 5.197934 0.000000 11 C 3.145600 4.410425 3.679445 3.474337 2.130344 12 H 3.627747 5.354303 4.371660 4.286932 2.465060 13 C 3.679392 3.976183 3.145655 2.130344 3.474337 14 H 4.371505 4.766689 3.627942 2.465060 4.286932 15 H 2.953372 3.544325 3.779553 3.864453 1.851746 16 H 3.779761 2.645707 2.953040 1.851746 3.864453 11 12 13 14 15 11 C 0.000000 12 H 1.105247 0.000000 13 C 1.449163 2.156644 0.000000 14 H 2.156644 2.366568 1.105247 0.000000 15 H 2.143164 3.115327 2.792975 3.865668 0.000000 16 H 2.792975 3.865668 2.143164 3.115327 2.213385 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): 4.1199744 2.4621414 1.7548175 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 134.7573740994 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) = 0.785329036852E-01 A.U. after 10 cycles Convg = 0.6110D-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=3.53D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.31D-09 Max=3.72D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.15 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 0.001359367 -0.000039636 0.000050584 2 6 -0.000382800 0.000031591 -0.000343389 3 6 -0.000382380 -0.000033088 -0.000343531 4 6 0.001359349 0.000044406 0.000050664 5 1 0.000166980 0.000023196 -0.000082950 6 1 0.000062955 0.000023807 0.000092233 7 1 0.000167070 -0.000022623 -0.000082950 8 1 0.000063049 -0.000023576 0.000092231 9 1 -0.000040972 -0.000002910 -0.000017986 10 1 -0.000041014 0.000002757 -0.000017983 11 6 -0.001042483 -0.000042322 0.000315652 12 1 -0.000118616 0.000013388 0.000111483 13 6 -0.001042575 0.000038832 0.000315716 14 1 -0.000118561 -0.000013779 0.000111533 15 1 -0.000004664 -0.000017598 -0.000125623 16 1 -0.000004706 0.000017555 -0.000125683 ------------------------------------------------------------------- Cartesian Forces: Max 0.001359367 RMS 0.000376326 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 7.23208 # 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 2.028547 -0.659983 -0.362314 2 6 0 -0.697401 -1.504939 0.576990 3 6 0 -0.702605 1.502751 0.576682 4 6 0 2.026359 0.666701 -0.362186 5 1 0 2.501517 -1.252797 0.432153 6 1 0 1.551107 -1.254317 -1.153140 7 1 0 2.497373 1.260919 0.432394 8 1 0 1.546957 1.259609 -1.152897 9 1 0 -0.754480 2.597957 0.523629 10 1 0 -0.745475 -2.600328 0.524151 11 6 0 -1.426109 -0.727028 -0.227936 12 1 0 -2.099879 -1.186836 -0.973741 13 6 0 -1.428623 0.722158 -0.228079 14 1 0 -2.103995 1.179479 -0.973964 15 1 0 -0.004963 -1.106902 1.330638 16 1 0 -0.008777 1.107267 1.330396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.004502 0.000000 3 C 3.608091 3.007695 0.000000 4 C 1.326686 3.607900 3.004613 0.000000 5 H 1.098320 3.212107 4.228515 2.131015 0.000000 6 H 1.098448 2.848148 3.958905 2.131146 1.848361 7 H 2.131014 4.228175 3.212345 1.098320 2.513720 8 H 2.131146 3.958836 2.847998 1.098449 3.120217 9 H 4.375420 4.103640 1.097716 3.499640 5.043629 10 H 3.499422 1.097716 4.103640 4.375172 3.516711 11 C 3.457919 1.335690 2.478464 3.725593 4.017263 12 H 4.206581 2.114923 3.404419 4.564586 4.811833 13 C 3.725635 2.478464 1.335690 3.458028 4.447736 14 H 4.564607 3.404419 2.114923 4.206785 5.394801 15 H 2.683465 1.098130 2.804540 3.183958 2.666646 16 H 3.184199 2.804540 1.098131 2.683414 3.560662 6 7 8 9 10 6 H 0.000000 7 H 3.120217 0.000000 8 H 2.513930 1.848361 0.000000 9 H 4.792421 3.517178 3.146192 0.000000 10 H 3.146321 5.043185 4.792374 5.198293 0.000000 11 C 3.161938 4.447660 3.693427 3.474400 2.130294 12 H 3.656014 5.394761 4.395067 4.286825 2.464965 13 C 3.693370 4.017453 3.161996 2.130294 3.474400 14 H 4.394910 4.812179 3.656213 2.464965 4.286825 15 H 2.934661 3.560211 3.765206 3.865103 1.851783 16 H 3.765404 2.666609 2.934324 1.851783 3.865102 11 12 13 14 15 11 C 0.000000 12 H 1.105267 0.000000 13 C 1.449188 2.156584 0.000000 14 H 2.156584 2.366319 1.105267 0.000000 15 H 2.143156 3.115321 2.793182 3.865833 0.000000 16 H 2.793183 3.865833 2.143156 3.115322 2.214172 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): 4.1311758 2.4267727 1.7346017 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 134.5627294588 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) = 0.783264748291E-01 A.U. after 10 cycles Convg = 0.5824D-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=3.52D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.26D-09 Max=3.71D-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 0.001284589 -0.000050728 0.000068945 2 6 -0.000347457 0.000038253 -0.000361212 3 6 -0.000347026 -0.000039631 -0.000361340 4 6 0.001284487 0.000055238 0.000069021 5 1 0.000158808 0.000029542 -0.000098141 6 1 0.000058391 0.000030152 0.000110317 7 1 0.000158913 -0.000028988 -0.000098141 8 1 0.000058500 -0.000029945 0.000110315 9 1 -0.000036619 -0.000003134 -0.000019762 10 1 -0.000036663 0.000002996 -0.000019758 11 6 -0.001000563 -0.000046424 0.000314627 12 1 -0.000111599 0.000014127 0.000113854 13 6 -0.001000647 0.000043083 0.000314678 14 1 -0.000111537 -0.000014490 0.000113898 15 1 -0.000005766 -0.000017734 -0.000128624 16 1 -0.000005811 0.000017683 -0.000128676 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284589 RMS 0.000359914 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 7.48150 # 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 2.045781 -0.659928 -0.361250 2 6 0 -0.701771 -1.505121 0.572159 3 6 0 -0.706972 1.502916 0.571850 4 6 0 2.043594 0.666706 -0.361122 5 1 0 2.532876 -1.252710 0.424702 6 1 0 1.554193 -1.254284 -1.143424 7 1 0 2.528733 1.260939 0.424945 8 1 0 1.550045 1.259589 -1.143179 9 1 0 -0.760386 2.598106 0.519957 10 1 0 -0.751385 -2.600500 0.520480 11 6 0 -1.439901 -0.727063 -0.223924 12 1 0 -2.123222 -1.186761 -0.961084 13 6 0 -1.442414 0.722146 -0.224066 14 1 0 -2.127338 1.179327 -0.961304 15 1 0 0.000848 -1.107255 1.316470 16 1 0 -0.002962 1.107635 1.316224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.022358 0.000000 3 C 3.623012 3.008042 0.000000 4 C 1.326635 3.622827 3.022466 0.000000 5 H 1.098350 3.247829 4.255789 2.130980 0.000000 6 H 1.098505 2.845263 3.956916 2.131129 1.848470 7 H 2.130979 4.255458 3.248064 1.098350 2.513653 8 H 2.131129 3.956853 2.845111 1.098506 3.120233 9 H 4.389292 4.103978 1.097719 3.516946 5.067882 10 H 3.516733 1.097719 4.103978 4.389051 3.551349 11 C 3.489033 1.335649 2.478557 3.754485 4.059554 12 H 4.244755 2.114878 3.404411 4.599745 4.858394 13 C 3.754524 2.478557 1.335649 3.489142 4.485965 14 H 4.599766 3.404411 2.114878 4.244959 5.436305 15 H 2.682648 1.098167 2.805078 3.183404 2.688414 16 H 3.183637 2.805078 1.098167 2.682592 3.577221 6 7 8 9 10 6 H 0.000000 7 H 3.120233 0.000000 8 H 2.513876 1.848470 0.000000 9 H 4.792183 3.551809 3.145749 0.000000 10 H 3.145881 5.067447 4.792143 5.198614 0.000000 11 C 3.176168 4.485893 3.705617 3.474456 2.130248 12 H 3.682552 5.436267 4.417090 4.286726 2.464878 13 C 3.705556 4.059744 3.176228 2.130248 3.474456 14 H 4.416933 4.858738 3.682753 2.464878 4.286726 15 H 2.913001 3.576781 3.748578 3.865697 1.851820 16 H 3.748767 2.688375 2.912659 1.851820 3.865697 11 12 13 14 15 11 C 0.000000 12 H 1.105285 0.000000 13 C 1.449211 2.156530 0.000000 14 H 2.156530 2.366092 1.105285 0.000000 15 H 2.143156 3.115324 2.793379 3.865991 0.000000 16 H 2.793379 3.865991 2.143156 3.115324 2.214893 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): 4.1432301 2.3928837 1.7149747 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 134.3769882370 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) = 0.781273769043E-01 A.U. after 10 cycles Convg = 0.6787D-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=6.02D-08 Max=3.50D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.19D-09 Max=3.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.21 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 0.001214883 -0.000064760 0.000085946 2 6 -0.000316133 0.000044387 -0.000377476 3 6 -0.000315694 -0.000045660 -0.000377589 4 6 0.001214694 0.000069027 0.000086014 5 1 0.000149121 0.000037586 -0.000117103 6 1 0.000056226 0.000038228 0.000131959 7 1 0.000149248 -0.000037055 -0.000117103 8 1 0.000056357 -0.000038039 0.000131956 9 1 -0.000032724 -0.000003337 -0.000021391 10 1 -0.000032770 0.000003213 -0.000021386 11 6 -0.000959786 -0.000050297 0.000313298 12 1 -0.000104658 0.000014804 0.000115864 13 6 -0.000959865 0.000047100 0.000313338 14 1 -0.000104590 -0.000015140 0.000115899 15 1 -0.000007131 -0.000017815 -0.000131092 16 1 -0.000007179 0.000017756 -0.000131133 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214883 RMS 0.000345015 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 7.73092 # 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 2.062633 -0.659876 -0.359921 2 6 0 -0.705826 -1.505285 0.566988 3 6 0 -0.711023 1.503063 0.566677 4 6 0 2.060446 0.666713 -0.359792 5 1 0 2.565456 -1.252632 0.416134 6 1 0 1.555297 -1.254245 -1.132062 7 1 0 2.561314 1.260973 0.416378 8 1 0 1.551151 1.259557 -1.131816 9 1 0 -0.765858 2.598239 0.515911 10 1 0 -0.756864 -2.600653 0.516435 11 6 0 -1.453622 -0.727096 -0.219833 12 1 0 -2.146605 -1.186697 -0.948004 13 6 0 -1.456133 0.722134 -0.219975 14 1 0 -2.150720 1.179186 -0.948222 15 1 0 0.006992 -1.107574 1.301678 16 1 0 0.003186 1.107970 1.301428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.039448 0.000000 3 C 3.637315 3.008353 0.000000 4 C 1.326591 3.637136 3.039551 0.000000 5 H 1.098386 3.284491 4.283904 2.130958 0.000000 6 H 1.098575 2.839449 3.952806 2.131116 1.848604 7 H 2.130958 4.283581 3.284721 1.098386 2.513608 8 H 2.131117 3.952750 2.839297 1.098575 3.120266 9 H 4.402585 4.104280 1.097722 3.533503 5.092820 10 H 3.533296 1.097722 4.104280 4.402351 3.586786 11 C 3.519686 1.335613 2.478641 3.782984 4.102881 12 H 4.282647 2.114838 3.404403 4.634695 4.905991 13 C 3.783021 2.478641 1.335613 3.519794 4.525209 14 H 4.634716 3.404403 2.114838 4.282850 5.478825 15 H 2.680859 1.098204 2.805566 3.182020 2.711267 16 H 3.182245 2.805566 1.098205 2.680799 3.594637 6 7 8 9 10 6 H 0.000000 7 H 3.120265 0.000000 8 H 2.513806 1.848604 0.000000 9 H 4.790116 3.587236 3.142547 0.000000 10 H 3.142681 5.092393 4.790082 5.198900 0.000000 11 C 3.188047 4.525140 3.715799 3.474506 2.130206 12 H 3.707091 5.478788 4.437493 4.286635 2.464799 13 C 3.715736 4.103069 3.188108 2.130206 3.474506 14 H 4.437336 4.906331 3.707292 2.464799 4.286635 15 H 2.888226 3.594208 3.729561 3.866235 1.851855 16 H 3.729743 2.711226 2.887880 1.851856 3.866235 11 12 13 14 15 11 C 0.000000 12 H 1.105301 0.000000 13 C 1.449232 2.156481 0.000000 14 H 2.156481 2.365886 1.105302 0.000000 15 H 2.143163 3.115334 2.793562 3.866140 0.000000 16 H 2.793562 3.866140 2.143163 3.115334 2.215547 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): 4.1561353 2.3604716 1.6959548 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 134.2004944552 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) = 0.779347223248E-01 A.U. after 10 cycles Convg = 0.6658D-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=3.49D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.13D-09 Max=3.69D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.24 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 0.001150126 -0.000082253 0.000101519 2 6 -0.000288764 0.000049856 -0.000391916 3 6 -0.000288323 -0.000051034 -0.000392009 4 6 0.001149851 0.000086294 0.000101574 5 1 0.000137171 0.000047631 -0.000140278 6 1 0.000057219 0.000048336 0.000157554 7 1 0.000137328 -0.000047129 -0.000140278 8 1 0.000057379 -0.000048154 0.000157547 9 1 -0.000029254 -0.000003507 -0.000022888 10 1 -0.000029302 0.000003395 -0.000022882 11 6 -0.000920149 -0.000053791 0.000311464 12 1 -0.000097872 0.000015376 0.000117345 13 6 -0.000920220 0.000050732 0.000311488 14 1 -0.000097799 -0.000015684 0.000117370 15 1 -0.000008671 -0.000017780 -0.000132791 16 1 -0.000008721 0.000017711 -0.000132819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001150126 RMS 0.000331664 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 7.98033 # 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 2.079075 -0.659828 -0.358339 2 6 0 -0.709589 -1.505430 0.561506 3 6 0 -0.714782 1.503193 0.561194 4 6 0 2.076888 0.666723 -0.358210 5 1 0 2.599304 -1.252562 0.406234 6 1 0 1.554315 -1.254200 -1.118863 7 1 0 2.595161 1.261021 0.406479 8 1 0 1.550168 1.259510 -1.118617 9 1 0 -0.770916 2.598355 0.511512 10 1 0 -0.761927 -2.600789 0.512037 11 6 0 -1.467218 -0.727129 -0.215682 12 1 0 -2.169907 -1.186642 -0.934569 13 6 0 -1.469728 0.722120 -0.215823 14 1 0 -2.174020 1.179056 -0.934786 15 1 0 0.013374 -1.107859 1.286350 16 1 0 0.009571 1.108271 1.286099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.055782 0.000000 3 C 3.651005 3.008627 0.000000 4 C 1.326552 3.650832 3.055881 0.000000 5 H 1.098429 3.322172 4.312931 2.130950 0.000000 6 H 1.098658 2.830551 3.946469 2.131108 1.848764 7 H 2.130950 4.312616 3.322396 1.098429 2.513586 8 H 2.131108 3.946417 2.830397 1.098658 3.120315 9 H 4.415296 4.104547 1.097724 3.549310 5.118499 10 H 3.549109 1.097724 4.104547 4.415069 3.623091 11 C 3.549799 1.335580 2.478716 3.811013 4.147223 12 H 4.320118 2.114804 3.404396 4.669306 4.954541 13 C 3.811048 2.478716 1.335580 3.549905 4.565452 14 H 4.669325 3.404395 2.114804 4.320318 5.522294 15 H 2.678218 1.098243 2.806003 3.179906 2.735430 16 H 3.180125 2.806003 1.098243 2.678155 3.613089 6 7 8 9 10 6 H 0.000000 7 H 3.120315 0.000000 8 H 2.513714 1.848764 0.000000 9 H 4.786126 3.623530 3.136440 0.000000 10 H 3.136577 5.118082 4.786097 5.199152 0.000000 11 C 3.197374 4.565386 3.723795 3.474549 2.130167 12 H 3.729392 5.522259 4.456063 4.286552 2.464729 13 C 3.723729 4.147409 3.197436 2.130167 3.474549 14 H 4.455907 4.954877 3.729591 2.464729 4.286552 15 H 2.860238 3.612670 3.708104 3.866718 1.851889 16 H 3.708281 2.735387 2.859890 1.851890 3.866718 11 12 13 14 15 11 C 0.000000 12 H 1.105316 0.000000 13 C 1.449252 2.156437 0.000000 14 H 2.156437 2.365701 1.105316 0.000000 15 H 2.143177 3.115350 2.793732 3.866279 0.000000 16 H 2.793732 3.866279 2.143177 3.115350 2.216133 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): 4.1698695 2.3295198 1.6775556 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 134.0334757097 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) = 0.777476568630E-01 A.U. after 10 cycles Convg = 0.6439D-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=3.47D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.07D-09 Max=3.68D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.28 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 0.001090467 -0.000103562 0.000115364 2 6 -0.000265587 0.000054444 -0.000403893 3 6 -0.000265153 -0.000055540 -0.000403959 4 6 0.001090099 0.000107398 0.000115403 5 1 0.000122147 0.000059884 -0.000167820 6 1 0.000062237 0.000060675 0.000187145 7 1 0.000122342 -0.000059424 -0.000167824 8 1 0.000062437 -0.000060488 0.000187132 9 1 -0.000026207 -0.000003628 -0.000024243 10 1 -0.000026255 0.000003527 -0.000024236 11 6 -0.000881615 -0.000056689 0.000308795 12 1 -0.000091338 0.000015780 0.000118054 13 6 -0.000881674 0.000053761 0.000308799 14 1 -0.000091264 -0.000016060 0.000118065 15 1 -0.000010294 -0.000017556 -0.000133385 16 1 -0.000010342 0.000017477 -0.000133396 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090467 RMS 0.000319943 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 8.22974 # 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 2.095093 -0.659782 -0.356527 2 6 0 -0.713096 -1.505557 0.555759 3 6 0 -0.718286 1.503306 0.555447 4 6 0 2.092906 0.666734 -0.356398 5 1 0 2.634416 -1.252503 0.394782 6 1 0 1.551223 -1.254146 -1.103657 7 1 0 2.630272 1.261083 0.395027 8 1 0 1.547077 1.259447 -1.103411 9 1 0 -0.775586 2.598456 0.506792 10 1 0 -0.766604 -2.600908 0.507318 11 6 0 -1.480635 -0.727161 -0.211494 12 1 0 -2.192989 -1.186597 -0.920875 13 6 0 -1.483143 0.722107 -0.211636 14 1 0 -2.197098 1.178936 -0.921092 15 1 0 0.019866 -1.108109 1.270617 16 1 0 0.016064 1.108537 1.270366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.071405 0.000000 3 C 3.664117 3.008868 0.000000 4 C 1.326518 3.663950 3.071501 0.000000 5 H 1.098477 3.360921 4.342915 2.130956 0.000000 6 H 1.098757 2.818513 3.937873 2.131102 1.848954 7 H 2.130956 4.342608 3.361138 1.098477 2.513589 8 H 2.131102 3.937826 2.818359 1.098757 3.120381 9 H 4.427441 4.104781 1.097727 3.564392 5.144953 10 H 3.564198 1.097727 4.104781 4.427221 3.660300 11 C 3.579302 1.335550 2.478781 3.838507 4.192517 12 H 4.357026 2.114774 3.404387 4.703442 5.003912 13 C 3.838540 2.478781 1.335550 3.579406 4.606639 14 H 4.703459 3.404387 2.114774 4.357220 5.566592 15 H 2.674913 1.098281 2.806390 3.177222 2.761124 16 H 3.177436 2.806390 1.098282 2.674850 3.632757 6 7 8 9 10 6 H 0.000000 7 H 3.120381 0.000000 8 H 2.513596 1.848954 0.000000 9 H 4.780181 3.660727 3.127373 0.000000 10 H 3.127512 5.144546 4.780157 5.199372 0.000000 11 C 3.204034 4.606575 3.729499 3.474587 2.130132 12 H 3.749280 5.566559 4.472643 4.286478 2.464668 13 C 3.729432 4.192698 3.204096 2.130132 3.474587 14 H 4.472486 5.004240 3.749476 2.464668 4.286478 15 H 2.829057 3.632347 3.684250 3.867143 1.851921 16 H 3.684423 2.761082 2.828709 1.851921 3.867143 11 12 13 14 15 11 C 0.000000 12 H 1.105329 0.000000 13 C 1.449270 2.156398 0.000000 14 H 2.156398 2.365536 1.105329 0.000000 15 H 2.143194 3.115370 2.793887 3.866406 0.000000 16 H 2.793887 3.866406 2.143194 3.115370 2.216649 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): 4.1843793 2.2999819 1.6597789 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 133.8759043387 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) = 0.775654000051E-01 A.U. after 10 cycles Convg = 0.6101D-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=3.67D-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 0.001036303 -0.000128674 0.000126938 2 6 -0.000247108 0.000057870 -0.000412352 3 6 -0.000246688 -0.000058896 -0.000412388 4 6 0.001035849 0.000132314 0.000126957 5 1 0.000103281 0.000074358 -0.000199343 6 1 0.000072134 0.000075219 0.000220155 7 1 0.000103524 -0.000073945 -0.000199353 8 1 0.000072380 -0.000075009 0.000220134 9 1 -0.000023613 -0.000003680 -0.000025412 10 1 -0.000023661 0.000003588 -0.000025405 11 6 -0.000844117 -0.000058722 0.000304820 12 1 -0.000085168 0.000015942 0.000117676 13 6 -0.000844166 0.000055918 0.000304805 14 1 -0.000085094 -0.000016196 0.000117672 15 1 -0.000011906 -0.000017058 -0.000132456 16 1 -0.000011951 0.000016969 -0.000132447 ------------------------------------------------------------------- Cartesian Forces: Max 0.001036303 RMS 0.000309946 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 8.47914 # 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 2.110701 -0.659740 -0.354524 2 6 0 -0.716407 -1.505667 0.549814 3 6 0 -0.721594 1.503402 0.549501 4 6 0 2.108514 0.666746 -0.354395 5 1 0 2.670720 -1.252454 0.381572 6 1 0 1.546123 -1.254080 -1.086322 7 1 0 2.666575 1.261161 0.381816 8 1 0 1.541976 1.259363 -1.086077 9 1 0 -0.779915 2.598542 0.501797 10 1 0 -0.770939 -2.601011 0.502324 11 6 0 -1.493825 -0.727192 -0.207299 12 1 0 -2.215699 -1.186562 -0.907049 13 6 0 -1.496331 0.722095 -0.207441 14 1 0 -2.219804 1.178827 -0.907266 15 1 0 0.026299 -1.108322 1.254660 16 1 0 0.022496 1.108767 1.254410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.086415 0.000000 3 C 3.676730 3.009073 0.000000 4 C 1.326488 3.676568 3.086508 0.000000 5 H 1.098530 3.400743 4.373870 2.130975 0.000000 6 H 1.098871 2.803441 3.927106 2.131097 1.849171 7 H 2.130975 4.373572 3.400954 1.098530 2.513619 8 H 2.131097 3.927063 2.803288 1.098871 3.120462 9 H 4.439071 4.104981 1.097729 3.578815 5.172185 10 H 3.578628 1.097729 4.104981 4.438858 3.698406 11 C 3.608162 1.335522 2.478838 3.865429 4.238644 12 H 4.393241 2.114747 3.404378 4.736982 5.053907 13 C 3.865460 2.478838 1.335522 3.608263 4.648665 14 H 4.736996 3.404378 2.114747 4.393430 5.611547 15 H 2.671223 1.098319 2.806724 3.174200 2.788551 16 H 3.174411 2.806724 1.098319 2.671162 3.653806 6 7 8 9 10 6 H 0.000000 7 H 3.120461 0.000000 8 H 2.513446 1.849172 0.000000 9 H 4.772344 3.698821 3.115433 0.000000 10 H 3.115574 5.171789 4.772325 5.199561 0.000000 11 C 3.208048 4.648605 3.732927 3.474621 2.130100 12 H 3.766697 5.611517 4.487174 4.286413 2.464616 13 C 3.732857 4.238821 3.208110 2.130100 3.474621 14 H 4.487015 5.054227 3.766889 2.464616 4.286412 15 H 2.794872 3.653405 3.658178 3.867509 1.851950 16 H 3.658349 2.788512 2.794527 1.851950 3.867509 11 12 13 14 15 11 C 0.000000 12 H 1.105339 0.000000 13 C 1.449289 2.156365 0.000000 14 H 2.156365 2.365392 1.105339 0.000000 15 H 2.143213 3.115392 2.794024 3.866518 0.000000 16 H 2.794024 3.866518 2.143213 3.115392 2.217093 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): 4.1995696 2.2717630 1.6426050 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 133.7273220098 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) = 0.773873203700E-01 A.U. after 10 cycles Convg = 0.7292D-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=3.81D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.04D-07 Max=2.90D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.81D-08 Max=3.44D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.98D-09 Max=3.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.37 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 0.000988271 -0.000156925 0.000135441 2 6 -0.000234065 0.000059837 -0.000415843 3 6 -0.000233670 -0.000060808 -0.000415836 4 6 0.000987727 0.000160395 0.000135438 5 1 0.000080078 0.000090704 -0.000233596 6 1 0.000087504 0.000091554 0.000255068 7 1 0.000080375 -0.000090360 -0.000233616 8 1 0.000087802 -0.000091300 0.000255034 9 1 -0.000021529 -0.000003648 -0.000026314 10 1 -0.000021577 0.000003565 -0.000026306 11 6 -0.000807552 -0.000059596 0.000298967 12 1 -0.000079464 0.000015790 0.000115865 13 6 -0.000807584 0.000056911 0.000298923 14 1 -0.000079391 -0.000016019 0.000115842 15 1 -0.000013442 -0.000016214 -0.000129550 16 1 -0.000013484 0.000016115 -0.000129518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988271 RMS 0.000301698 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 8.72856 # 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 2.125949 -0.659699 -0.352386 2 6 0 -0.719606 -1.505759 0.543756 3 6 0 -0.724791 1.503481 0.543444 4 6 0 2.123762 0.666760 -0.352259 5 1 0 2.708068 -1.252416 0.366444 6 1 0 1.539277 -1.253999 -1.066822 7 1 0 2.703922 1.261254 0.366685 8 1 0 1.535130 1.259259 -1.066580 9 1 0 -0.783975 2.598613 0.496592 10 1 0 -0.775006 -2.601098 0.497121 11 6 0 -1.506751 -0.727223 -0.203128 12 1 0 -2.237889 -1.186536 -0.893242 13 6 0 -1.509254 0.722082 -0.203271 14 1 0 -2.241986 1.178730 -0.893463 15 1 0 0.032464 -1.108499 1.238706 16 1 0 0.028659 1.108958 1.238460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.100980 0.000000 3 C 3.688981 3.009245 0.000000 4 C 1.326461 3.688824 3.101070 0.000000 5 H 1.098586 3.441594 4.405770 2.131005 0.000000 6 H 1.098998 2.785660 3.914417 2.131089 1.849412 7 H 2.131004 4.405481 3.441800 1.098586 2.513674 8 H 2.131089 3.914377 2.785510 1.098998 3.120552 9 H 4.450283 4.105148 1.097730 3.592706 5.200165 10 H 3.592525 1.097730 4.105148 4.450078 3.737355 11 C 3.636392 1.335496 2.478885 3.891792 4.285433 12 H 4.428675 2.114722 3.404368 4.769839 5.104276 13 C 3.891820 2.478885 1.335496 3.636490 4.691377 14 H 4.769848 3.404368 2.114722 4.428857 5.656931 15 H 2.667522 1.098354 2.807002 3.171157 2.817873 16 H 3.171367 2.807002 1.098354 2.667467 3.676375 6 7 8 9 10 6 H 0.000000 7 H 3.120552 0.000000 8 H 2.513261 1.849413 0.000000 9 H 4.762813 3.737757 3.100907 0.000000 10 H 3.101048 5.199781 4.762798 5.199719 0.000000 11 C 3.209633 4.691321 3.734260 3.474651 2.130072 12 H 3.781753 5.656906 4.499737 4.286357 2.464573 13 C 3.734188 4.285605 3.209694 2.130072 3.474651 14 H 4.499575 5.104585 3.781939 2.464573 4.286357 15 H 2.758100 3.675981 3.630237 3.867814 1.851975 16 H 3.630408 2.817839 2.757763 1.851975 3.867814 11 12 13 14 15 11 C 0.000000 12 H 1.105346 0.000000 13 C 1.449307 2.156338 0.000000 14 H 2.156337 2.365270 1.105346 0.000000 15 H 2.143231 3.115412 2.794140 3.866612 0.000000 16 H 2.794140 3.866612 2.143231 3.115412 2.217460 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): 4.2152946 2.2446991 1.6259825 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 133.5866520876 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) = 0.772130406885E-01 A.U. after 10 cycles Convg = 0.8127D-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=3.80D-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=3.42D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.02D-09 Max=3.63D-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 0.000947134 -0.000186772 0.000139873 2 6 -0.000227323 0.000060095 -0.000412594 3 6 -0.000226963 -0.000061027 -0.000412541 4 6 0.000946512 0.000190093 0.000139839 5 1 0.000052605 0.000108081 -0.000268227 6 1 0.000108349 0.000108729 0.000289220 7 1 0.000052960 -0.000107824 -0.000268261 8 1 0.000108702 -0.000108410 0.000289168 9 1 -0.000020037 -0.000003524 -0.000026824 10 1 -0.000020082 0.000003447 -0.000026816 11 6 -0.000771767 -0.000059055 0.000290596 12 1 -0.000074290 0.000015266 0.000112295 13 6 -0.000771784 0.000056480 0.000290525 14 1 -0.000074224 -0.000015471 0.000112249 15 1 -0.000014879 -0.000014975 -0.000124279 16 1 -0.000014911 0.000014866 -0.000124221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947134 RMS 0.000295055 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.97797 # 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 2.140938 -0.659661 -0.350188 2 6 0 -0.722810 -1.505834 0.537695 3 6 0 -0.727992 1.503543 0.537384 4 6 0 2.138750 0.666773 -0.350062 5 1 0 2.746227 -1.252388 0.349316 6 1 0 1.531133 -1.253903 -1.045247 7 1 0 2.742082 1.261361 0.349554 8 1 0 1.526987 1.259133 -1.045009 9 1 0 -0.787869 2.598669 0.491263 10 1 0 -0.778907 -2.601170 0.491792 11 6 0 -1.519398 -0.727253 -0.199015 12 1 0 -2.259421 -1.186520 -0.879631 13 6 0 -1.521899 0.722071 -0.199160 14 1 0 -2.263510 1.178645 -0.879858 15 1 0 0.038119 -1.108635 1.223021 16 1 0 0.034309 1.109108 1.222782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.115348 0.000000 3 C 3.701079 3.009381 0.000000 4 C 1.326436 3.700927 3.115438 0.000000 5 H 1.098639 3.483380 4.438549 2.131041 0.000000 6 H 1.099133 2.765760 3.900240 2.131075 1.849666 7 H 2.131041 4.438270 3.483582 1.098639 2.513752 8 H 2.131075 3.900203 2.765617 1.099134 3.120645 9 H 4.461239 4.105281 1.097732 3.606265 5.228826 10 H 3.606090 1.097732 4.105281 4.461042 3.777047 11 C 3.664080 1.335471 2.478923 3.917675 4.332666 12 H 4.463300 2.114698 3.404356 4.801984 5.154723 13 C 3.917698 2.478923 1.335471 3.664175 4.734576 14 H 4.801987 3.404356 2.114698 4.463473 5.702478 15 H 2.664285 1.098386 2.807222 3.168488 2.849189 16 H 3.168700 2.807222 1.098386 2.664239 3.700555 6 7 8 9 10 6 H 0.000000 7 H 3.120645 0.000000 8 H 2.513040 1.849666 0.000000 9 H 4.751941 3.777436 3.084323 0.000000 10 H 3.084462 5.228455 4.751931 5.199847 0.000000 11 C 3.209238 4.734525 3.733886 3.474677 2.130048 12 H 3.794768 5.702460 4.510594 4.286312 2.464540 13 C 3.733810 4.332834 3.209300 2.130048 3.474677 14 H 4.510427 5.155021 3.794947 2.464540 4.286312 15 H 2.719418 3.700168 3.600975 3.868053 1.851995 16 H 3.601147 2.849165 2.719094 1.851996 3.868053 11 12 13 14 15 11 C 0.000000 12 H 1.105349 0.000000 13 C 1.449326 2.156316 0.000000 14 H 2.156316 2.365168 1.105349 0.000000 15 H 2.143245 3.115430 2.794233 3.866684 0.000000 16 H 2.794233 3.866684 2.143245 3.115430 2.217747 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): 4.2313544 2.2185448 1.6098210 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 133.4520499266 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) = 0.770425461715E-01 A.U. after 10 cycles Convg = 0.7877D-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=3.73D-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=5.86D-08 Max=3.40D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.06D-09 Max=3.62D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.47 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 0.000913610 -0.000215675 0.000139147 2 6 -0.000227620 0.000058526 -0.000400813 3 6 -0.000227307 -0.000059440 -0.000400703 4 6 0.000912929 0.000218873 0.000139080 5 1 0.000021845 0.000125076 -0.000299762 6 1 0.000133670 0.000125209 0.000318868 7 1 0.000022253 -0.000124923 -0.000299815 8 1 0.000134072 -0.000124803 0.000318796 9 1 -0.000019217 -0.000003312 -0.000026788 10 1 -0.000019259 0.000003239 -0.000026780 11 6 -0.000736602 -0.000056937 0.000279128 12 1 -0.000069656 0.000014346 0.000106737 13 6 -0.000736594 0.000054469 0.000279022 14 1 -0.000069596 -0.000014531 0.000106670 15 1 -0.000016251 -0.000013349 -0.000116434 16 1 -0.000016276 0.000013232 -0.000116353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913610 RMS 0.000289592 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.22739 # 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 2.155817 -0.659622 -0.348020 2 6 0 -0.726161 -1.505891 0.531755 3 6 0 -0.731341 1.503586 0.531446 4 6 0 2.153630 0.666787 -0.347897 5 1 0 2.784893 -1.252368 0.330228 6 1 0 1.522321 -1.253792 -1.021842 7 1 0 2.780748 1.261478 0.330461 8 1 0 1.518178 1.258990 -1.021610 9 1 0 -0.791734 2.598710 0.485916 10 1 0 -0.782779 -2.601226 0.486446 11 6 0 -1.531779 -0.727283 -0.194996 12 1 0 -2.280190 -1.186513 -0.866403 13 6 0 -1.534276 0.722059 -0.195142 14 1 0 -2.284268 1.178572 -0.866638 15 1 0 0.043001 -1.108730 1.207895 16 1 0 0.039185 1.109213 1.207665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.129852 0.000000 3 C 3.713303 3.009482 0.000000 4 C 1.326412 3.713155 3.129942 0.000000 5 H 1.098683 3.525959 4.472100 2.131080 0.000000 6 H 1.099269 2.744610 3.885206 2.131051 1.849915 7 H 2.131080 4.471830 3.526157 1.098683 2.513850 8 H 2.131051 3.885172 2.744475 1.099269 3.120729 9 H 4.472162 4.105381 1.097732 3.619770 5.258069 10 H 3.619601 1.097732 4.105381 4.471973 3.817343 11 C 3.691390 1.335447 2.478950 3.943229 4.380095 12 H 4.497165 2.114676 3.404342 4.833460 5.204933 13 C 3.943248 2.478950 1.335447 3.691482 4.778033 14 H 4.833455 3.404342 2.114676 4.497328 5.747900 15 H 2.662060 1.098413 2.807380 3.166656 2.882517 16 H 3.166871 2.807380 1.098414 2.662028 3.726376 6 7 8 9 10 6 H 0.000000 7 H 3.120729 0.000000 8 H 2.512785 1.849915 0.000000 9 H 4.740248 3.817719 3.066459 0.000000 10 H 3.066594 5.257713 4.740243 5.199943 0.000000 11 C 3.207555 4.777988 3.732399 3.474699 2.130029 12 H 3.806281 5.747890 4.520196 4.286278 2.464518 13 C 3.732319 4.380259 3.207618 2.130029 3.474699 14 H 4.520023 5.205220 3.806452 2.464518 4.286278 15 H 2.679768 3.725995 3.571125 3.868222 1.852011 16 H 3.571301 2.882506 2.679463 1.852011 3.868222 11 12 13 14 15 11 C 0.000000 12 H 1.105350 0.000000 13 C 1.449345 2.156300 0.000000 14 H 2.156300 2.365089 1.105350 0.000000 15 H 2.143253 3.115442 2.794298 3.866732 0.000000 16 H 2.794298 3.866732 2.143253 3.115442 2.217947 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): 4.2474967 2.1929751 1.5939903 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 133.3208671997 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) = 0.768762424883E-01 A.U. after 10 cycles Convg = 0.8690D-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=3.38D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.09D-09 Max=3.60D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.53 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 0.000888006 -0.000240316 0.000132359 2 6 -0.000235178 0.000055186 -0.000379141 3 6 -0.000234914 -0.000056105 -0.000378977 4 6 0.000887290 0.000243417 0.000132258 5 1 -0.000010088 0.000139803 -0.000324037 6 1 0.000161201 0.000139013 0.000339778 7 1 -0.000009636 -0.000139764 -0.000324111 8 1 0.000161641 -0.000138508 0.000339685 9 1 -0.000019124 -0.000003031 -0.000026047 10 1 -0.000019165 0.000002959 -0.000026038 11 6 -0.000701909 -0.000053223 0.000264161 12 1 -0.000065511 0.000013053 0.000099152 13 6 -0.000701881 0.000050858 0.000264024 14 1 -0.000065460 -0.000013219 0.000099062 15 1 -0.000017627 -0.000011414 -0.000106118 16 1 -0.000017642 0.000011291 -0.000106012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888006 RMS 0.000284567 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.47682 # 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 2.170781 -0.659584 -0.345986 2 6 0 -0.729820 -1.505930 0.526072 3 6 0 -0.735000 1.503610 0.525766 4 6 0 2.168595 0.666802 -0.345866 5 1 0 2.823706 -1.252352 0.309366 6 1 0 1.513603 -1.253670 -0.997020 7 1 0 2.819562 1.261600 0.309592 8 1 0 1.509463 1.258836 -0.996796 9 1 0 -0.795735 2.598733 0.480680 10 1 0 -0.786788 -2.601265 0.481211 11 6 0 -1.543926 -0.727313 -0.191102 12 1 0 -2.300122 -1.186517 -0.853745 13 6 0 -1.546420 0.722049 -0.191251 14 1 0 -2.304188 1.178513 -0.853990 15 1 0 0.046851 -1.108780 1.193616 16 1 0 0.043027 1.109271 1.193399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.144881 0.000000 3 C 3.725980 3.009544 0.000000 4 C 1.326388 3.725836 3.144974 0.000000 5 H 1.098713 3.569147 4.506278 2.131114 0.000000 6 H 1.099394 2.723305 3.870102 2.131016 1.850140 7 H 2.131115 4.506019 3.569344 1.098713 2.513956 8 H 2.131016 3.870070 2.723183 1.099395 3.120794 9 H 4.483328 4.105443 1.097732 3.633565 5.287774 10 H 3.633400 1.097732 4.105443 4.483147 3.858078 11 C 3.718552 1.335422 2.478967 3.968668 4.427453 12 H 4.530393 2.114655 3.404326 4.864377 5.254595 13 C 3.968682 2.478967 1.335422 3.718642 4.821501 14 H 4.864362 3.404326 2.114655 4.530544 5.792909 15 H 2.661434 1.098436 2.807471 3.166148 2.917778 16 H 3.166369 2.807471 1.098436 2.661420 3.753791 6 7 8 9 10 6 H 0.000000 7 H 3.120794 0.000000 8 H 2.512510 1.850140 0.000000 9 H 4.728388 3.858441 3.048311 0.000000 10 H 3.048439 5.287433 4.728388 5.200006 0.000000 11 C 3.205470 4.821463 3.730565 3.474717 2.130014 12 H 3.817006 5.792910 4.529145 4.286255 2.464508 13 C 3.730478 4.427613 3.205536 2.130014 3.474717 14 H 4.528962 5.254869 3.817169 2.464508 4.286255 15 H 2.640311 3.753416 3.541573 3.868318 1.852022 16 H 3.541754 2.917785 2.640030 1.852022 3.868317 11 12 13 14 15 11 C 0.000000 12 H 1.105349 0.000000 13 C 1.449364 2.156291 0.000000 14 H 2.156290 2.365033 1.105349 0.000000 15 H 2.143253 3.115448 2.794334 3.866754 0.000000 16 H 2.794334 3.866754 2.143253 3.115447 2.218054 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): 4.2634266 2.1676143 1.5783327 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 133.1898229873 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) = 0.767148957886E-01 A.U. after 10 cycles Convg = 0.9918D-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=3.36D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=3.59D-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 0.000869716 -0.000257212 0.000119179 2 6 -0.000249193 0.000050324 -0.000347352 3 6 -0.000248978 -0.000051268 -0.000347139 4 6 0.000868989 0.000260242 0.000119048 5 1 -0.000040020 0.000150212 -0.000337126 6 1 0.000187465 0.000148127 0.000348318 7 1 -0.000039540 -0.000150287 -0.000337220 8 1 0.000187924 -0.000147522 0.000348208 9 1 -0.000019748 -0.000002707 -0.000024487 10 1 -0.000019785 0.000002633 -0.000024478 11 6 -0.000667635 -0.000048057 0.000245669 12 1 -0.000061790 0.000011456 0.000089748 13 6 -0.000667581 0.000045792 0.000245502 14 1 -0.000061750 -0.000011607 0.000089639 15 1 -0.000019035 -0.000009315 -0.000093816 16 1 -0.000019039 0.000009187 -0.000093692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869716 RMS 0.000279043 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.72624 # 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 2.186031 -0.659545 -0.344189 2 6 0 -0.733950 -1.505949 0.520783 3 6 0 -0.739130 1.503612 0.520481 4 6 0 2.183847 0.666816 -0.344075 5 1 0 2.862282 -1.252334 0.287063 6 1 0 1.505771 -1.253546 -0.971334 7 1 0 2.858141 1.261720 0.287281 8 1 0 1.501635 1.258682 -0.971119 9 1 0 -0.800052 2.598737 0.475702 10 1 0 -0.791112 -2.601286 0.476234 11 6 0 -1.555887 -0.727342 -0.187367 12 1 0 -2.319175 -1.186531 -0.841832 13 6 0 -1.558376 0.722039 -0.187519 14 1 0 -2.323228 1.178466 -0.842090 15 1 0 0.049444 -1.108783 1.180446 16 1 0 0.045609 1.109277 1.180243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.160833 0.000000 3 C 3.739448 3.009565 0.000000 4 C 1.326363 3.739308 3.160930 0.000000 5 H 1.098723 3.612731 4.540912 2.131137 0.000000 6 H 1.099501 2.703049 3.855777 2.130970 1.850320 7 H 2.131137 4.540664 3.612928 1.098723 2.514058 8 H 2.130970 3.855748 2.702941 1.099501 3.120830 9 H 4.495032 4.105465 1.097732 3.648014 5.317802 10 H 3.647853 1.097732 4.105465 4.494861 3.899069 11 C 3.745817 1.335397 2.478971 3.994227 4.474474 12 H 4.563140 2.114636 3.404307 4.894882 5.303417 13 C 3.994235 2.478971 1.335397 3.745904 4.864730 14 H 4.894855 3.404307 2.114636 4.563280 5.837233 15 H 2.662956 1.098454 2.807492 3.167427 2.954792 16 H 3.167654 2.807491 1.098454 2.662964 3.782674 6 7 8 9 10 6 H 0.000000 7 H 3.120830 0.000000 8 H 2.512231 1.850321 0.000000 9 H 4.717077 3.899422 3.030974 0.000000 10 H 3.031094 5.317477 4.717083 5.200031 0.000000 11 C 3.203942 4.864700 3.729209 3.474730 2.130003 12 H 3.827725 5.837246 4.538102 4.286244 2.464510 13 C 3.729116 4.474630 3.204011 2.130003 3.474730 14 H 4.537909 5.303677 3.827879 2.464510 4.286244 15 H 2.602307 3.782302 3.513258 3.868334 1.852029 16 H 3.513444 2.954819 2.602055 1.852029 3.868334 11 12 13 14 15 11 C 0.000000 12 H 1.105345 0.000000 13 C 1.449383 2.156288 0.000000 14 H 2.156288 2.365001 1.105345 0.000000 15 H 2.143244 3.115446 2.794337 3.866746 0.000000 16 H 2.794337 3.866746 2.143244 3.115446 2.218063 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): 4.2788291 2.1420961 1.5626919 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 133.0554540088 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) = 0.765594171879E-01 A.U. after 10 cycles Convg = 0.8207D-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=3.65D-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=3.78D-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=3.34D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.14D-09 Max=3.57D-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 0.000856775 -0.000263784 0.000100285 2 6 -0.000267500 0.000044356 -0.000306957 3 6 -0.000267323 -0.000045343 -0.000306714 4 6 0.000856055 0.000266765 0.000100137 5 1 -0.000064386 0.000154686 -0.000336734 6 1 0.000208512 0.000151150 0.000342898 7 1 -0.000063901 -0.000154858 -0.000336843 8 1 0.000208971 -0.000150464 0.000342782 9 1 -0.000020952 -0.000002368 -0.000022124 10 1 -0.000020988 0.000002290 -0.000022114 11 6 -0.000633831 -0.000041752 0.000224139 12 1 -0.000058438 0.000009667 0.000079026 13 6 -0.000633756 0.000039591 0.000223951 14 1 -0.000058405 -0.000009806 0.000078903 15 1 -0.000020418 -0.000007235 -0.000080384 16 1 -0.000020416 0.000007105 -0.000080249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856775 RMS 0.000272184 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 9.97564 # 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 2.201733 -0.659505 -0.342722 2 6 0 -0.738678 -1.505946 0.516008 3 6 0 -0.743858 1.503590 0.515710 4 6 0 2.199550 0.666831 -0.342612 5 1 0 2.900264 -1.252310 0.263752 6 1 0 1.499502 -1.253428 -0.945389 7 1 0 2.896126 1.261831 0.263961 8 1 0 1.495370 1.258539 -0.945183 9 1 0 -0.804841 2.598720 0.471129 10 1 0 -0.795908 -2.601287 0.471662 11 6 0 -1.567699 -0.727371 -0.183824 12 1 0 -2.337328 -1.186556 -0.830814 13 6 0 -1.570184 0.722029 -0.183978 14 1 0 -2.341365 1.178434 -0.831087 15 1 0 0.050622 -1.108738 1.168586 16 1 0 0.046777 1.109230 1.168400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.178033 0.000000 3 C 3.753983 3.009541 0.000000 4 C 1.326338 3.753848 3.178134 0.000000 5 H 1.098714 3.656482 4.575816 2.131144 0.000000 6 H 1.099582 2.684939 3.842997 2.130916 1.850447 7 H 2.131145 4.575578 3.656680 1.098714 2.514144 8 H 2.130916 3.842971 2.684846 1.099582 3.120835 9 H 4.507535 4.105444 1.097731 3.663432 5.348012 10 H 3.663276 1.097731 4.105444 4.507373 3.940134 11 C 3.773390 1.335372 2.478962 4.020098 4.520905 12 H 4.595551 2.114620 3.404286 4.925104 5.351146 13 C 4.020099 2.478962 1.335372 3.773475 4.907482 14 H 4.925064 3.404286 2.114620 4.595678 5.880634 15 H 2.667046 1.098466 2.807438 3.170844 2.993291 16 H 3.171080 2.807437 1.098466 2.667078 3.812826 6 7 8 9 10 6 H 0.000000 7 H 3.120835 0.000000 8 H 2.511971 1.850448 0.000000 9 H 4.706970 3.940476 3.015459 0.000000 10 H 3.015571 5.347704 4.706980 5.200014 0.000000 11 C 3.203817 4.907461 3.729062 3.474737 2.129996 12 H 3.839123 5.880661 4.547653 4.286244 2.464525 13 C 3.728961 4.521058 3.203888 2.129996 3.474737 14 H 4.547448 5.351392 3.839267 2.464525 4.286243 15 H 2.566919 3.812458 3.487021 3.868269 1.852031 16 H 3.487215 2.993340 2.566700 1.852031 3.868269 11 12 13 14 15 11 C 0.000000 12 H 1.105339 0.000000 13 C 1.449402 2.156294 0.000000 14 H 2.156293 2.364994 1.105339 0.000000 15 H 2.143226 3.115439 2.794307 3.866711 0.000000 16 H 2.794307 3.866710 2.143226 3.115439 2.217972 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): 4.2934083 2.1161469 1.5469511 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 132.9148242726 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) = 0.764105624958E-01 A.U. after 10 cycles Convg = 0.7587D-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=3.78D-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=3.56D-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 0.000845897 -0.000259644 0.000077594 2 6 -0.000286810 0.000037825 -0.000261348 3 6 -0.000286662 -0.000038862 -0.000261095 4 6 0.000845195 0.000262584 0.000077437 5 1 -0.000080628 0.000152807 -0.000323555 6 1 0.000221430 0.000148043 0.000325100 7 1 -0.000080157 -0.000153046 -0.000323669 8 1 0.000221874 -0.000147307 0.000324989 9 1 -0.000022473 -0.000002037 -0.000019148 10 1 -0.000022505 0.000001954 -0.000019139 11 6 -0.000600592 -0.000034803 0.000200648 12 1 -0.000055398 0.000007826 0.000067736 13 6 -0.000600492 0.000032747 0.000200444 14 1 -0.000055375 -0.000007956 0.000067608 15 1 -0.000021658 -0.000005348 -0.000066869 16 1 -0.000021646 0.000005218 -0.000066733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845897 RMS 0.000263612 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 10.22503 # 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 2.217970 -0.659464 -0.341640 2 6 0 -0.744072 -1.505920 0.511829 3 6 0 -0.749251 1.503544 0.511536 4 6 0 2.215789 0.666846 -0.341535 5 1 0 2.937379 -1.252275 0.239863 6 1 0 1.495207 -1.253323 -0.919698 7 1 0 2.933245 1.261928 0.240062 8 1 0 1.491078 1.258416 -0.919502 9 1 0 -0.810207 2.598679 0.467079 10 1 0 -0.801282 -2.601267 0.467614 11 6 0 -1.579380 -0.727400 -0.180501 12 1 0 -2.354573 -1.186593 -0.820796 13 6 0 -1.581860 0.722019 -0.180659 14 1 0 -2.358595 1.178416 -0.821085 15 1 0 0.050334 -1.108646 1.158153 16 1 0 0.046478 1.109132 1.157985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.196653 0.000000 3 C 3.769737 3.009469 0.000000 4 C 1.326312 3.769605 3.196757 0.000000 5 H 1.098690 3.700187 4.610812 2.131136 0.000000 6 H 1.099639 2.669727 3.832276 2.130859 1.850525 7 H 2.131136 4.610585 3.700385 1.098690 2.514206 8 H 2.130859 3.832252 2.669650 1.099639 3.120814 9 H 4.520993 4.105376 1.097730 3.680012 5.378278 10 H 3.679860 1.097730 4.105376 4.520841 3.981110 11 C 3.801374 1.335348 2.478940 4.046376 4.566543 12 H 4.627700 2.114610 3.404263 4.955112 5.397599 13 C 4.046371 2.478940 1.335348 3.801455 4.949565 14 H 4.955060 3.404263 2.114610 4.627814 5.922939 15 H 2.673909 1.098473 2.807310 3.176576 3.032972 16 H 3.176820 2.807309 1.098472 2.673965 3.844021 6 7 8 9 10 6 H 0.000000 7 H 3.120814 0.000000 8 H 2.511743 1.850526 0.000000 9 H 4.698511 3.981441 3.002470 0.000000 10 H 3.002573 5.377987 4.698527 5.199954 0.000000 11 C 3.205634 4.949553 3.730589 3.474736 2.129992 12 H 3.851628 5.922980 4.558162 4.286254 2.464552 13 C 3.730482 4.566692 3.205707 2.129992 3.474736 14 H 4.557946 5.397830 3.851761 2.464552 4.286254 15 H 2.534966 3.843655 3.463434 3.868123 1.852029 16 H 3.463636 3.033043 2.534779 1.852029 3.868122 11 12 13 14 15 11 C 0.000000 12 H 1.105333 0.000000 13 C 1.449421 2.156307 0.000000 14 H 2.156307 2.365013 1.105333 0.000000 15 H 2.143201 3.115428 2.794246 3.866649 0.000000 16 H 2.794245 3.866649 2.143200 3.115428 2.217781 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): 4.3069404 2.0896568 1.5310649 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 132.7662378214 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) = 0.762687040668E-01 A.U. after 10 cycles Convg = 0.5828D-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=2.77D-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=3.05D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.97D-08 Max=3.31D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.16D-09 Max=3.55D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.76 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 0.000833367 -0.000247345 0.000053883 2 6 -0.000303708 0.000031330 -0.000214959 3 6 -0.000303576 -0.000032416 -0.000214717 4 6 0.000832686 0.000250236 0.000053734 5 1 -0.000088741 0.000145911 -0.000301610 6 1 0.000225985 0.000140463 0.000299600 7 1 -0.000088299 -0.000146184 -0.000301717 8 1 0.000226402 -0.000139711 0.000299502 9 1 -0.000023972 -0.000001728 -0.000015906 10 1 -0.000024004 0.000001641 -0.000015895 11 6 -0.000567925 -0.000027842 0.000176645 12 1 -0.000052577 0.000006078 0.000056721 13 6 -0.000567810 0.000025899 0.000176445 14 1 -0.000052557 -0.000006204 0.000056598 15 1 -0.000022642 -0.000003769 -0.000054226 16 1 -0.000022631 0.000003642 -0.000054098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833367 RMS 0.000253595 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 10.47440 # 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 2.234731 -0.659423 -0.340960 2 6 0 -0.750124 -1.505873 0.508279 3 6 0 -0.755303 1.503474 0.507990 4 6 0 2.232551 0.666863 -0.340859 5 1 0 2.973494 -1.252229 0.215695 6 1 0 1.492963 -1.253234 -0.894550 7 1 0 2.969361 1.262010 0.215885 8 1 0 1.488836 1.258315 -0.894362 9 1 0 -0.816174 2.598616 0.463617 10 1 0 -0.807256 -2.601226 0.464153 11 6 0 -1.590919 -0.727428 -0.177419 12 1 0 -2.370921 -1.186641 -0.811822 13 6 0 -1.593395 0.722008 -0.177580 14 1 0 -2.374927 1.178413 -0.812127 15 1 0 0.048631 -1.108511 1.149168 16 1 0 0.044764 1.108986 1.149017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.216682 0.000000 3 C 3.786706 3.009352 0.000000 4 C 1.326287 3.786577 3.216790 0.000000 5 H 1.098660 3.743698 4.645779 2.131117 0.000000 6 H 1.099679 2.657667 3.823775 2.130806 1.850572 7 H 2.131117 4.645562 3.743896 1.098660 2.514242 8 H 2.130806 3.823752 2.657603 1.099679 3.120780 9 H 4.535436 4.105263 1.097729 3.697780 5.408516 10 H 3.697634 1.097729 4.105263 4.535292 4.021890 11 C 3.829748 1.335326 2.478904 4.073044 4.611271 12 H 4.659582 2.114606 3.404240 4.984901 5.442689 13 C 4.073033 2.478904 1.335326 3.829826 4.990867 14 H 4.984836 3.404240 2.114606 4.659682 5.964063 15 H 2.683504 1.098474 2.807114 3.184594 3.073573 16 H 3.184848 2.807113 1.098473 2.683583 3.876066 6 7 8 9 10 6 H 0.000000 7 H 3.120780 0.000000 8 H 2.511552 1.850572 0.000000 9 H 4.691852 4.022208 2.992254 0.000000 10 H 2.992351 5.408241 4.691872 5.199849 0.000000 11 C 3.209529 4.990863 3.733909 3.474726 2.129991 12 H 3.865343 5.964117 4.569721 4.286275 2.464591 13 C 3.733796 4.611417 3.209603 2.129991 3.474726 14 H 4.569494 5.442905 3.865464 2.464592 4.286275 15 H 2.506755 3.875701 3.442684 3.867901 1.852022 16 H 3.442895 3.073666 2.506600 1.852022 3.867900 11 12 13 14 15 11 C 0.000000 12 H 1.105327 0.000000 13 C 1.449438 2.156328 0.000000 14 H 2.156328 2.365057 1.105327 0.000000 15 H 2.143171 3.115416 2.794157 3.866566 0.000000 16 H 2.794156 3.866566 2.143170 3.115416 2.217501 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): 4.3193148 2.0626904 1.5150628 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 132.6095460652 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) = 0.761338113428E-01 A.U. after 10 cycles Convg = 0.5651D-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=2.54D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.03D-07 Max=3.07D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.99D-08 Max=3.30D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.16D-09 Max=3.54D-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 0.000816402 -0.000231603 0.000031880 2 6 -0.000315864 0.000025377 -0.000171726 3 6 -0.000315744 -0.000026499 -0.000171508 4 6 0.000815729 0.000234432 0.000031753 5 1 -0.000091561 0.000136716 -0.000276737 6 1 0.000224883 0.000131201 0.000272359 7 1 -0.000091152 -0.000136999 -0.000276830 8 1 0.000225274 -0.000130458 0.000272280 9 1 -0.000025161 -0.000001451 -0.000012767 10 1 -0.000025192 0.000001360 -0.000012755 11 6 -0.000535717 -0.000021481 0.000153516 12 1 -0.000049823 0.000004543 0.000046656 13 6 -0.000535583 0.000019651 0.000153315 14 1 -0.000049807 -0.000004666 0.000046542 15 1 -0.000023348 -0.000002528 -0.000043047 16 1 -0.000023336 0.000002405 -0.000042931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000816402 RMS 0.000242857 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 10.72377 # 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 2.251934 -0.659380 -0.340656 2 6 0 -0.756772 -1.505806 0.505340 3 6 0 -0.761950 1.503383 0.505055 4 6 0 2.249754 0.666880 -0.340560 5 1 0 3.008617 -1.252174 0.191341 6 1 0 1.492569 -1.253157 -0.869958 7 1 0 3.004484 1.262081 0.191523 8 1 0 1.488442 1.258234 -0.869778 9 1 0 -0.822697 2.598532 0.460741 10 1 0 -0.813788 -2.601166 0.461279 11 6 0 -1.602294 -0.727455 -0.174588 12 1 0 -2.386394 -1.186699 -0.803886 13 6 0 -1.604766 0.721998 -0.174754 14 1 0 -2.390385 1.178422 -0.804208 15 1 0 0.045636 -1.108342 1.141578 16 1 0 0.041760 1.108802 1.141445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.237971 0.000000 3 C 3.804769 3.009194 0.000000 4 C 1.326262 3.804643 3.238080 0.000000 5 H 1.098633 3.786961 4.680671 2.131094 0.000000 6 H 1.099712 2.648548 3.817332 2.130759 1.850610 7 H 2.131094 4.680462 3.787156 1.098633 2.514259 8 H 2.130759 3.817309 2.648495 1.099712 3.120745 9 H 4.550779 4.105110 1.097728 3.716627 5.438702 10 H 3.716487 1.097728 4.105110 4.550644 4.062440 11 C 3.858405 1.335306 2.478857 4.099999 4.655076 12 H 4.691134 2.114609 3.404216 5.014409 5.486429 13 C 4.099983 2.478857 1.335306 3.858478 5.031369 14 H 5.014332 3.404216 2.114609 4.691219 6.004010 15 H 2.695614 1.098470 2.806860 3.194727 3.114947 16 H 3.194990 2.806859 1.098469 2.695713 3.908855 6 7 8 9 10 6 H 0.000000 7 H 3.120746 0.000000 8 H 2.511394 1.850610 0.000000 9 H 4.686867 4.062745 2.984635 0.000000 10 H 2.984728 5.438442 4.686890 5.199706 0.000000 11 C 3.215288 5.031372 3.738836 3.474709 2.129992 12 H 3.880095 6.004077 4.582182 4.286304 2.464641 13 C 3.738720 4.655216 3.215360 2.129992 3.474709 14 H 4.581946 5.486629 3.880202 2.464641 4.286304 15 H 2.482108 3.908490 3.424605 3.867617 1.852010 16 H 3.424827 3.115057 2.481982 1.852010 3.867616 11 12 13 14 15 11 C 0.000000 12 H 1.105321 0.000000 13 C 1.449455 2.156357 0.000000 14 H 2.156357 2.365124 1.105320 0.000000 15 H 2.143139 3.115405 2.794048 3.866468 0.000000 16 H 2.794047 3.866468 2.143139 3.115404 2.217148 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): 4.3305314 2.0354314 1.4990234 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 132.4458493431 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) = 0.760056038854E-01 A.U. after 10 cycles Convg = 0.5907D-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=3.77D-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=3.29D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.54D-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 0.000794004 -0.000217194 0.000013307 2 6 -0.000322588 0.000020224 -0.000133823 3 6 -0.000322475 -0.000021364 -0.000133633 4 6 0.000793325 0.000219938 0.000013206 5 1 -0.000093223 0.000128096 -0.000254035 6 1 0.000222169 0.000122947 0.000248196 7 1 -0.000092839 -0.000128379 -0.000254108 8 1 0.000222538 -0.000122224 0.000248138 9 1 -0.000025899 -0.000001209 -0.000009982 10 1 -0.000025929 0.000001116 -0.000009969 11 6 -0.000503811 -0.000016087 0.000132076 12 1 -0.000047017 0.000003274 0.000037857 13 6 -0.000503666 0.000014372 0.000131882 14 1 -0.000047000 -0.000003393 0.000037753 15 1 -0.000023800 -0.000001583 -0.000033484 16 1 -0.000023790 0.000001465 -0.000033381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000794004 RMS 0.000232147 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.97316 # 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 2.269463 -0.659339 -0.340685 2 6 0 -0.763928 -1.505724 0.502970 3 6 0 -0.769105 1.503275 0.502689 4 6 0 2.267283 0.666899 -0.340592 5 1 0 3.042849 -1.252115 0.166705 6 1 0 1.493680 -1.253089 -0.845717 7 1 0 3.038715 1.262144 0.166882 8 1 0 1.489551 1.258165 -0.845543 9 1 0 -0.829697 2.598433 0.458410 10 1 0 -0.820796 -2.601093 0.458951 11 6 0 -1.613474 -0.727481 -0.172014 12 1 0 -2.401017 -1.186765 -0.796958 13 6 0 -1.615941 0.721987 -0.172184 14 1 0 -2.404993 1.178442 -0.797297 15 1 0 0.041492 -1.108149 1.135306 16 1 0 0.037606 1.108591 1.135190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.260305 0.000000 3 C 3.823751 3.009004 0.000000 4 C 1.326239 3.823628 3.260414 0.000000 5 H 1.098615 3.830006 4.715512 2.131072 0.000000 6 H 1.099745 2.641889 3.812603 2.130720 1.850656 7 H 2.131072 4.715310 3.830197 1.098615 2.514263 8 H 2.130720 3.812577 2.641843 1.099745 3.120719 9 H 4.566883 4.104926 1.097726 3.736377 5.468860 10 H 3.736246 1.097726 4.104926 4.566757 4.102792 11 C 3.887196 1.335288 2.478802 4.127104 4.698012 12 H 4.722262 2.114618 3.404194 5.043547 5.528888 13 C 4.127084 2.478802 1.335288 3.887264 5.071119 14 H 5.043459 3.404194 2.114618 4.722332 6.042838 15 H 2.709952 1.098461 2.806565 3.206745 3.157065 16 H 3.207018 2.806564 1.098461 2.710071 3.942383 6 7 8 9 10 6 H 0.000000 7 H 3.120720 0.000000 8 H 2.511258 1.850656 0.000000 9 H 4.683274 4.103081 2.979182 0.000000 10 H 2.979274 5.468613 4.683298 5.199533 0.000000 11 C 3.222506 5.071127 3.745023 3.474687 2.129994 12 H 3.895567 6.042916 4.595277 4.286341 2.464697 13 C 3.744905 4.698144 3.222574 2.129994 3.474687 14 H 4.595034 5.529070 3.895659 2.464697 4.286341 15 H 2.460551 3.942015 3.408824 3.867287 1.851993 16 H 3.409058 3.157191 2.460451 1.851992 3.867286 11 12 13 14 15 11 C 0.000000 12 H 1.105315 0.000000 13 C 1.449471 2.156391 0.000000 14 H 2.156391 2.365209 1.105315 0.000000 15 H 2.143107 3.115394 2.793924 3.866360 0.000000 16 H 2.793924 3.866360 2.143106 3.115393 2.216743 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): 4.3406559 2.0081026 1.4830400 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 132.2768545704 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) = 0.758837223931E-01 A.U. after 10 cycles Convg = 0.6097D-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=3.77D-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=3.77D-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=3.28D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.92 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 0.000766726 -0.000207186 -0.000001414 2 6 -0.000324479 0.000015879 -0.000101519 3 6 -0.000324373 -0.000017020 -0.000101360 4 6 0.000766019 0.000209827 -0.000001478 5 1 -0.000097120 0.000121953 -0.000236210 6 1 0.000221213 0.000117353 0.000229455 7 1 -0.000096751 -0.000122239 -0.000236264 8 1 0.000221573 -0.000116645 0.000229414 9 1 -0.000026184 -0.000000998 -0.000007634 10 1 -0.000026215 0.000000904 -0.000007620 11 6 -0.000472148 -0.000011710 0.000112498 12 1 -0.000044092 0.000002263 0.000030283 13 6 -0.000471995 0.000010109 0.000112311 14 1 -0.000044073 -0.000002378 0.000030188 15 1 -0.000024055 -0.000000865 -0.000025372 16 1 -0.000024049 0.000000753 -0.000025278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766726 RMS 0.000221971 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 11.22256 # 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 2.287208 -0.659297 -0.340999 2 6 0 -0.771511 -1.505633 0.501128 3 6 0 -0.776687 1.503156 0.500850 4 6 0 2.285026 0.666918 -0.340908 5 1 0 3.076321 -1.252055 0.141574 6 1 0 1.495936 -1.253026 -0.821513 7 1 0 3.072184 1.262204 0.141745 8 1 0 1.491805 1.258105 -0.821342 9 1 0 -0.837090 2.598323 0.456572 10 1 0 -0.828198 -2.601009 0.457117 11 6 0 -1.624425 -0.727507 -0.169701 12 1 0 -2.414801 -1.186836 -0.791017 13 6 0 -1.626887 0.721977 -0.169875 14 1 0 -2.418761 1.178469 -0.791372 15 1 0 0.036316 -1.107942 1.130290 16 1 0 0.032421 1.108362 1.130191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.283477 0.000000 3 C 3.843483 3.008793 0.000000 4 C 1.326217 3.843360 3.283585 0.000000 5 H 1.098607 3.872905 4.750362 2.131055 0.000000 6 H 1.099781 2.637140 3.809199 2.130687 1.850717 7 H 2.131055 4.750165 3.873089 1.098607 2.514263 8 H 2.130687 3.809169 2.637100 1.099782 3.120706 9 H 4.583606 4.104722 1.097725 3.756848 5.499039 10 H 3.756726 1.097725 4.104722 4.583487 4.143008 11 C 3.915976 1.335273 2.478741 4.154220 4.740154 12 H 4.752862 2.114632 3.404173 5.072216 5.570134 13 C 4.154196 2.478741 1.335273 3.916037 5.110183 14 H 5.072117 3.404173 2.114632 4.752917 6.080606 15 H 2.726259 1.098448 2.806243 3.220442 3.199994 16 H 3.220727 2.806243 1.098448 2.726395 3.976715 6 7 8 9 10 6 H 0.000000 7 H 3.120706 0.000000 8 H 2.511134 1.850718 0.000000 9 H 4.680748 4.143279 2.975399 0.000000 10 H 2.975492 5.498805 4.680772 5.199340 0.000000 11 C 3.230741 5.110195 3.752090 3.474660 2.129998 12 H 3.911416 6.080694 4.608711 4.286383 2.464758 13 C 3.751972 4.740277 3.230802 2.129998 3.474660 14 H 4.608463 5.570297 3.911491 2.464758 4.286383 15 H 2.441532 3.976344 3.394922 3.866929 1.851971 16 H 3.395170 3.200133 2.441455 1.851970 3.866928 11 12 13 14 15 11 C 0.000000 12 H 1.105310 0.000000 13 C 1.449485 2.156430 0.000000 14 H 2.156430 2.365309 1.105310 0.000000 15 H 2.143075 3.115384 2.793792 3.866247 0.000000 16 H 2.793792 3.866247 2.143075 3.115383 2.216308 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): 4.3497654 1.9809088 1.4671992 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 132.1043049198 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) = 0.757678175992E-01 A.U. after 10 cycles Convg = 0.5626D-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=3.09D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.28D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.14D-09 Max=3.52D-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 0.000735865 -0.000202697 -0.000012748 2 6 -0.000322702 0.000012214 -0.000073917 3 6 -0.000322604 -0.000013342 -0.000073785 4 6 0.000735120 0.000205221 -0.000012783 5 1 -0.000105092 0.000119012 -0.000223720 6 1 0.000223909 0.000114967 0.000216324 7 1 -0.000104726 -0.000119313 -0.000223756 8 1 0.000224268 -0.000114264 0.000216301 9 1 -0.000026119 -0.000000816 -0.000005662 10 1 -0.000026148 0.000000723 -0.000005647 11 6 -0.000440753 -0.000008220 0.000094495 12 1 -0.000041050 0.000001464 0.000023720 13 6 -0.000440593 0.000006731 0.000094313 14 1 -0.000041029 -0.000001573 0.000023632 15 1 -0.000024175 -0.000000313 -0.000018425 16 1 -0.000024172 0.000000205 -0.000018342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735865 RMS 0.000212612 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 11.47198 # 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 2.305070 -0.659256 -0.341560 2 6 0 -0.779456 -1.505536 0.499784 3 6 0 -0.784630 1.503031 0.499509 4 6 0 2.302886 0.666938 -0.341470 5 1 0 3.109138 -1.251997 0.115690 6 1 0 1.499040 -1.252962 -0.797015 7 1 0 3.104996 1.262263 0.115859 8 1 0 1.494903 1.258046 -0.796846 9 1 0 -0.844807 2.598207 0.455186 10 1 0 -0.835923 -2.600921 0.455735 11 6 0 -1.635112 -0.727531 -0.167660 12 1 0 -2.427733 -1.186910 -0.786062 13 6 0 -1.637569 0.721966 -0.167838 14 1 0 -2.431678 1.178503 -0.786435 15 1 0 0.030191 -1.107731 1.126500 16 1 0 0.026287 1.108127 1.126417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.307318 0.000000 3 C 3.863823 3.008571 0.000000 4 C 1.326196 3.863700 3.307423 0.000000 5 H 1.098609 3.915734 4.785282 2.131044 0.000000 6 H 1.099824 2.633823 3.806786 2.130659 1.850796 7 H 2.131044 4.785089 3.915909 1.098609 2.514264 8 H 2.130659 3.806750 2.633785 1.099824 3.120704 9 H 4.600826 4.104506 1.097724 3.777887 5.529286 10 H 3.777775 1.097724 4.104506 4.600713 4.183149 11 C 3.944609 1.335260 2.478677 4.181217 4.781554 12 H 4.782827 2.114649 3.404154 5.100311 5.610199 13 C 4.181191 2.478677 1.335260 3.944662 5.148606 14 H 5.100202 3.404154 2.114649 4.782864 6.117336 15 H 2.744340 1.098431 2.805909 3.235665 3.243835 16 H 3.235962 2.805908 1.098431 2.744493 4.011947 6 7 8 9 10 6 H 0.000000 7 H 3.120704 0.000000 8 H 2.511012 1.850797 0.000000 9 H 4.679010 4.183399 2.972853 0.000000 10 H 2.972949 5.529064 4.679032 5.199136 0.000000 11 C 3.239610 5.148620 3.759705 3.474630 2.130003 12 H 3.927344 6.117434 4.622229 4.286428 2.464821 13 C 3.759590 4.781666 3.239663 2.130003 3.474630 14 H 4.621978 5.610340 3.927401 2.464821 4.286428 15 H 2.424566 4.011570 3.382535 3.866557 1.851944 16 H 3.382800 3.243984 2.424510 1.851944 3.866556 11 12 13 14 15 11 C 0.000000 12 H 1.105305 0.000000 13 C 1.449499 2.156471 0.000000 14 H 2.156471 2.365417 1.105305 0.000000 15 H 2.143044 3.115374 2.793658 3.866134 0.000000 16 H 2.793658 3.866133 2.143043 3.115373 2.215861 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): 4.3579127 1.9540144 1.4515723 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 131.9296851275 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) = 0.756575667902E-01 A.U. after 10 cycles Convg = 0.5149D-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=3.76D-06 Max=2.52D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.04D-07 Max=3.10D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.02D-08 Max=3.34D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.13D-09 Max=3.52D-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 0.000702752 -0.000203525 -0.000021498 2 6 -0.000318425 0.000009114 -0.000049830 3 6 -0.000318343 -0.000010220 -0.000049712 4 6 0.000701956 0.000205925 -0.000021505 5 1 -0.000117654 0.000119188 -0.000215717 6 1 0.000230882 0.000115632 0.000207819 7 1 -0.000117279 -0.000119519 -0.000215739 8 1 0.000231253 -0.000114920 0.000207807 9 1 -0.000025805 -0.000000660 -0.000003971 10 1 -0.000025834 0.000000568 -0.000003954 11 6 -0.000409708 -0.000005429 0.000077703 12 1 -0.000037882 0.000000835 0.000017927 13 6 -0.000409539 0.000004052 0.000077517 14 1 -0.000037858 -0.000000939 0.000017845 15 1 -0.000024256 0.000000109 -0.000012385 16 1 -0.000024259 -0.000000212 -0.000012309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702752 RMS 0.000204235 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.72139 # 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 2.322969 -0.659216 -0.342341 2 6 0 -0.787717 -1.505437 0.498928 3 6 0 -0.792889 1.502903 0.498655 4 6 0 2.320780 0.666959 -0.342252 5 1 0 3.141352 -1.251943 0.088807 6 1 0 1.502775 -1.252897 -0.771926 7 1 0 3.137204 1.262325 0.088975 8 1 0 1.498631 1.257987 -0.771758 9 1 0 -0.852797 2.598089 0.454230 10 1 0 -0.843923 -2.600831 0.454784 11 6 0 -1.645496 -0.727554 -0.165907 12 1 0 -2.439782 -1.186986 -0.782122 13 6 0 -1.647948 0.721955 -0.166089 14 1 0 -2.443712 1.178541 -0.782513 15 1 0 0.023163 -1.107521 1.123942 16 1 0 0.019249 1.107890 1.123876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.331694 0.000000 3 C 3.884663 3.008344 0.000000 4 C 1.326177 3.884539 3.331796 0.000000 5 H 1.098620 3.958540 4.820312 2.131041 0.000000 6 H 1.099871 2.631577 3.805113 2.130633 1.850891 7 H 2.131041 4.820122 3.958705 1.098620 2.514272 8 H 2.130633 3.805067 2.631539 1.099872 3.120713 9 H 4.618447 4.104285 1.097723 3.799374 5.559632 10 H 3.799273 1.097723 4.104285 4.618340 4.223252 11 C 3.972973 1.335250 2.478613 4.207982 4.822218 12 H 4.812041 2.114668 3.404137 5.127724 5.649053 13 C 4.207954 2.478612 1.335250 3.973017 5.186391 14 H 5.127606 3.404137 2.114667 4.812061 6.152999 15 H 2.764068 1.098411 2.805572 3.252314 3.288688 16 H 3.252626 2.805572 1.098410 2.764235 4.048173 6 7 8 9 10 6 H 0.000000 7 H 3.120713 0.000000 8 H 2.510887 1.850892 0.000000 9 H 4.677849 4.223480 2.971218 0.000000 10 H 2.971319 5.559421 4.677867 5.198927 0.000000 11 C 3.248824 5.186406 3.767621 3.474600 2.130010 12 H 3.943121 6.153106 4.635634 4.286477 2.464885 13 C 3.767511 4.822317 3.248866 2.130010 3.474600 14 H 4.635382 5.649171 3.943158 2.464885 4.286477 15 H 2.409295 4.047787 3.371396 3.866182 1.851914 16 H 3.371680 3.288846 2.409259 1.851914 3.866182 11 12 13 14 15 11 C 0.000000 12 H 1.105300 0.000000 13 C 1.449511 2.156514 0.000000 14 H 2.156514 2.365531 1.105300 0.000000 15 H 2.143014 3.115364 2.793523 3.866021 0.000000 16 H 2.793523 3.866021 2.143013 3.115363 2.215414 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): 4.3651146 1.9275452 1.4362177 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 131.7541577027 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) = 0.755526661748E-01 A.U. after 10 cycles Convg = 0.6175D-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=3.76D-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=3.51D-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 0.000668405 -0.000208968 -0.000028395 2 6 -0.000312589 0.000006533 -0.000028242 3 6 -0.000312519 -0.000007611 -0.000028138 4 6 0.000667546 0.000211238 -0.000028372 5 1 -0.000134644 0.000122070 -0.000210940 6 1 0.000242090 0.000118923 0.000202610 7 1 -0.000134251 -0.000122445 -0.000210948 8 1 0.000242478 -0.000118186 0.000202610 9 1 -0.000025329 -0.000000531 -0.000002470 10 1 -0.000025357 0.000000441 -0.000002453 11 6 -0.000379043 -0.000003218 0.000061809 12 1 -0.000034574 0.000000354 0.000012746 13 6 -0.000378870 0.000001950 0.000061622 14 1 -0.000034544 -0.000000451 0.000012669 15 1 -0.000024395 0.000000411 -0.000007088 16 1 -0.000024404 -0.000000509 -0.000007019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000668405 RMS 0.000196964 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.97081 # 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 2.340833 -0.659177 -0.343326 2 6 0 -0.796261 -1.505339 0.498562 3 6 0 -0.801432 1.502775 0.498292 4 6 0 2.338640 0.666980 -0.343236 5 1 0 3.172963 -1.251895 0.060711 6 1 0 1.507007 -1.252826 -0.746005 7 1 0 3.168806 1.262392 0.060881 8 1 0 1.502855 1.257922 -0.745834 9 1 0 -0.861027 2.597971 0.453701 10 1 0 -0.852162 -2.600741 0.454260 11 6 0 -1.655537 -0.727576 -0.164461 12 1 0 -2.450899 -1.187062 -0.779240 13 6 0 -1.657984 0.721944 -0.164649 14 1 0 -2.454812 1.178583 -0.779650 15 1 0 0.015253 -1.107317 1.122644 16 1 0 0.011329 1.107657 1.122596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.356505 0.000000 3 C 3.905917 3.008118 0.000000 4 C 1.326159 3.905791 3.356602 0.000000 5 H 1.098636 4.001336 4.855461 2.131045 0.000000 6 H 1.099925 2.630162 3.804011 2.130608 1.851000 7 H 2.131045 4.855271 4.001488 1.098636 2.514291 8 H 2.130608 3.803954 2.630122 1.099925 3.120731 9 H 4.636396 4.104066 1.097722 3.821217 5.590079 10 H 3.821130 1.097722 4.104066 4.636294 4.263320 11 C 4.000955 1.335241 2.478549 4.234406 4.862101 12 H 4.840390 2.114687 3.404123 5.154343 5.686611 13 C 4.234378 2.478549 1.335241 4.000989 5.223493 14 H 5.154216 3.404123 2.114687 4.840390 6.187510 15 H 2.785358 1.098387 2.805240 3.270331 3.334627 16 H 3.270660 2.805239 1.098387 2.785540 4.085464 6 7 8 9 10 6 H 0.000000 7 H 3.120731 0.000000 8 H 2.510751 1.851001 0.000000 9 H 4.677126 4.263523 2.970278 0.000000 10 H 2.970386 5.589878 4.677138 5.198719 0.000000 11 C 3.258184 5.223508 3.775664 3.474569 2.130017 12 H 3.958592 6.187626 4.648788 4.286526 2.464948 13 C 3.775560 4.862186 3.258213 2.130017 3.474569 14 H 4.648536 5.686703 3.958606 2.464948 4.286526 15 H 2.395486 4.085066 3.361328 3.865813 1.851880 16 H 3.361636 3.334793 2.395466 1.851880 3.865813 11 12 13 14 15 11 C 0.000000 12 H 1.105297 0.000000 13 C 1.449522 2.156557 0.000000 14 H 2.156558 2.365648 1.105297 0.000000 15 H 2.142984 3.115353 2.793392 3.865913 0.000000 16 H 2.793392 3.865913 2.142984 3.115353 2.214978 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): 4.3713549 1.9015987 1.4211849 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 131.5786194959 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) = 0.754528272009E-01 A.U. after 10 cycles Convg = 0.7982D-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=3.76D-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=3.42D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.11D-09 Max=3.51D-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 0.000633451 -0.000218217 -0.000033950 2 6 -0.000305773 0.000004502 -0.000008572 3 6 -0.000305719 -0.000005550 -0.000008475 4 6 0.000632517 0.000220356 -0.000033898 5 1 -0.000155651 0.000127189 -0.000208137 6 1 0.000257205 0.000124378 0.000199428 7 1 -0.000155229 -0.000127620 -0.000208133 8 1 0.000257623 -0.000123606 0.000199438 9 1 -0.000024750 -0.000000432 -0.000001091 10 1 -0.000024779 0.000000343 -0.000001069 11 6 -0.000348779 -0.000001554 0.000046693 12 1 -0.000031079 0.000000015 0.000008112 13 6 -0.000348596 0.000000394 0.000046497 14 1 -0.000031042 -0.000000106 0.000008035 15 1 -0.000024688 0.000000589 -0.000002472 16 1 -0.000024710 -0.000000683 -0.000002406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633451 RMS 0.000190900 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 12.22022 # 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 2.358599 -0.659139 -0.344504 2 6 0 -0.805065 -1.505243 0.498697 3 6 0 -0.810235 1.502649 0.498430 4 6 0 2.356400 0.667002 -0.344412 5 1 0 3.203914 -1.251856 0.031232 6 1 0 1.511665 -1.252747 -0.719061 7 1 0 3.199747 1.262466 0.031405 8 1 0 1.507502 1.257851 -0.718887 9 1 0 -0.869472 2.597854 0.453607 10 1 0 -0.860617 -2.600653 0.454174 11 6 0 -1.665192 -0.727597 -0.163346 12 1 0 -2.461028 -1.187137 -0.777465 13 6 0 -1.667633 0.721933 -0.163539 14 1 0 -2.464922 1.178626 -0.777898 15 1 0 0.006472 -1.107122 1.122640 16 1 0 0.002536 1.107431 1.122612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.381663 0.000000 3 C 3.927515 3.007897 0.000000 4 C 1.326143 3.927384 3.381756 0.000000 5 H 1.098658 4.044087 4.890702 2.131057 0.000000 6 H 1.099982 2.629434 3.803382 2.130582 1.851121 7 H 2.131057 4.890511 4.044225 1.098658 2.514325 8 H 2.130582 3.803309 2.629390 1.099983 3.120756 9 H 4.654613 4.103850 1.097721 3.843342 5.620599 10 H 3.843269 1.097721 4.103850 4.654516 4.303318 11 C 4.028448 1.335234 2.478487 4.260387 4.901112 12 H 4.867754 2.114708 3.404111 5.180056 5.722739 13 C 4.260358 2.478486 1.335234 4.028471 5.259824 14 H 5.179919 3.404111 2.114708 4.867732 6.220742 15 H 2.808149 1.098362 2.804916 3.289669 3.381679 16 H 3.290019 2.804916 1.098361 2.808347 4.123853 6 7 8 9 10 6 H 0.000000 7 H 3.120756 0.000000 8 H 2.510601 1.851122 0.000000 9 H 4.676761 4.303493 2.969908 0.000000 10 H 2.970026 5.620407 4.676763 5.198515 0.000000 11 C 3.267571 5.259839 3.783730 3.474540 2.130026 12 H 3.973663 6.220867 4.661612 4.286577 2.465010 13 C 3.783636 4.901180 3.267583 2.130026 3.474539 14 H 4.661360 5.722802 3.973652 2.465010 4.286577 15 H 2.382997 4.123438 3.352224 3.865453 1.851844 16 H 3.352561 3.381852 2.382995 1.851844 3.865453 11 12 13 14 15 11 C 0.000000 12 H 1.105294 0.000000 13 C 1.449533 2.156602 0.000000 14 H 2.156602 2.365767 1.105294 0.000000 15 H 2.142956 3.115342 2.793265 3.865809 0.000000 16 H 2.793265 3.865809 2.142955 3.115342 2.214556 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): 4.3765967 1.8762538 1.4065176 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 131.4037868070 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) = 0.753577836119E-01 A.U. after 10 cycles Convg = 0.5994D-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=3.50D-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 0.000598191 -0.000230547 -0.000038438 2 6 -0.000298281 0.000003106 0.000009395 3 6 -0.000298242 -0.000004121 0.000009484 4 6 0.000597171 0.000232556 -0.000038364 5 1 -0.000180212 0.000134120 -0.000206208 6 1 0.000275808 0.000131582 0.000197160 7 1 -0.000179752 -0.000134617 -0.000206193 8 1 0.000276265 -0.000130767 0.000197180 9 1 -0.000024099 -0.000000368 0.000000206 10 1 -0.000024127 0.000000282 0.000000225 11 6 -0.000318898 -0.000000464 0.000032393 12 1 -0.000027347 -0.000000171 0.000004044 13 6 -0.000318706 -0.000000588 0.000032188 14 1 -0.000027302 0.000000089 0.000003974 15 1 -0.000025220 0.000000632 0.000001449 16 1 -0.000025249 -0.000000721 0.000001506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598191 RMS 0.000186110 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 12.46963 # 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 2.376206 -0.659102 -0.345865 2 6 0 -0.814106 -1.505151 0.499341 3 6 0 -0.819275 1.502526 0.499076 4 6 0 2.374002 0.667024 -0.345771 5 1 0 3.234105 -1.251826 0.000242 6 1 0 1.516729 -1.252660 -0.690954 7 1 0 3.229926 1.262547 0.000420 8 1 0 1.512555 1.257769 -0.690775 9 1 0 -0.878111 2.597739 0.453962 10 1 0 -0.869267 -2.600568 0.454536 11 6 0 -1.674420 -0.727617 -0.162579 12 1 0 -2.470113 -1.187211 -0.776840 13 6 0 -1.676856 0.721923 -0.162779 14 1 0 -2.473988 1.178671 -0.777297 15 1 0 -0.003167 -1.106937 1.123956 16 1 0 -0.007116 1.107212 1.123948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.407090 0.000000 3 C 3.949388 3.007681 0.000000 4 C 1.326129 3.949252 3.407176 0.000000 5 H 1.098682 4.086721 4.925970 2.131077 0.000000 6 H 1.100044 2.629325 3.803175 2.130552 1.851252 7 H 2.131077 4.925776 4.086842 1.098682 2.514377 8 H 2.130552 3.803085 2.629274 1.100044 3.120786 9 H 4.673042 4.103640 1.097720 3.865679 5.651136 10 H 3.865621 1.097720 4.103640 4.672948 4.343173 11 C 4.055350 1.335230 2.478427 4.285826 4.939122 12 H 4.894021 2.114730 3.404102 5.204753 5.757268 13 C 4.285798 2.478426 1.335230 4.055360 5.295262 14 H 5.204606 3.404102 2.114730 4.893976 6.252536 15 H 2.832375 1.098335 2.804604 3.310282 3.429819 16 H 3.310656 2.804604 1.098335 2.832589 4.163327 6 7 8 9 10 6 H 0.000000 7 H 3.120786 0.000000 8 H 2.510433 1.851252 0.000000 9 H 4.676715 4.343317 2.970055 0.000000 10 H 2.970182 5.650952 4.676706 5.198315 0.000000 11 C 3.276933 5.295275 3.791775 3.474511 2.130035 12 H 3.988304 6.252671 4.674075 4.286629 2.465071 13 C 3.791693 4.939172 3.276927 2.130035 3.474511 14 H 4.673826 5.757300 3.988266 2.465071 4.286629 15 H 2.371754 4.162893 3.344024 3.865106 1.851806 16 H 3.344393 3.429998 2.371768 1.851806 3.865107 11 12 13 14 15 11 C 0.000000 12 H 1.105292 0.000000 13 C 1.449542 2.156646 0.000000 14 H 2.156646 2.365885 1.105292 0.000000 15 H 2.142929 3.115332 2.793143 3.865711 0.000000 16 H 2.793144 3.865711 2.142929 3.115331 2.214152 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): 4.3807957 1.8515775 1.3922553 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 131.2302621818 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) = 0.752673075213E-01 A.U. after 10 cycles Convg = 0.8679D-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=3.06D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.99D-08 Max=3.47D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.08D-09 Max=3.50D-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 0.000562684 -0.000245308 -0.000041991 2 6 -0.000290184 0.000002447 0.000025574 3 6 -0.000290159 -0.000003432 0.000025662 4 6 0.000561576 0.000247185 -0.000041891 5 1 -0.000207844 0.000142488 -0.000204174 6 1 0.000297426 0.000140165 0.000194851 7 1 -0.000207345 -0.000143066 -0.000204152 8 1 0.000297921 -0.000139291 0.000194876 9 1 -0.000023374 -0.000000345 0.000001412 10 1 -0.000023404 0.000000261 0.000001435 11 6 -0.000289392 -0.000000020 0.000019097 12 1 -0.000023326 -0.000000192 0.000000601 13 6 -0.000289193 -0.000000925 0.000018885 14 1 -0.000023267 0.000000117 0.000000534 15 1 -0.000026036 0.000000526 0.000004615 16 1 -0.000026083 -0.000000612 0.000004667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562684 RMS 0.000182616 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 12.71903 # 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 2.393598 -0.659067 -0.347401 2 6 0 -0.823359 -1.505062 0.500498 3 6 0 -0.828528 1.502406 0.500236 4 6 0 2.391386 0.667046 -0.347303 5 1 0 3.263401 -1.251807 -0.032340 6 1 0 1.522225 -1.252562 -0.661587 7 1 0 3.259207 1.262638 -0.032156 8 1 0 1.518036 1.257677 -0.661400 9 1 0 -0.886925 2.597628 0.454774 10 1 0 -0.878091 -2.600486 0.455357 11 6 0 -1.683187 -0.727636 -0.162175 12 1 0 -2.478112 -1.187283 -0.777387 13 6 0 -1.685616 0.721913 -0.162382 14 1 0 -2.481964 1.178718 -0.777870 15 1 0 -0.013643 -1.106762 1.126594 16 1 0 -0.017608 1.107001 1.126608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.432703 0.000000 3 C 3.971467 3.007472 0.000000 4 C 1.326115 3.971323 3.432782 0.000000 5 H 1.098709 4.129124 4.961170 2.131105 0.000000 6 H 1.100109 2.629822 3.803382 2.130519 1.851390 7 H 2.131105 4.960971 4.129226 1.098709 2.514448 8 H 2.130519 3.803271 2.629764 1.100109 3.120821 9 H 4.691628 4.103437 1.097720 3.888161 5.681604 10 H 3.888120 1.097720 4.103437 4.691537 4.382778 11 C 4.081566 1.335227 2.478369 4.310633 4.975976 12 H 4.919091 2.114753 3.404096 5.228338 5.790011 13 C 4.310606 2.478369 1.335227 4.081562 5.329657 14 H 5.228180 3.404096 2.114753 4.919018 6.282713 15 H 2.857954 1.098308 2.804303 3.332106 3.478963 16 H 3.332508 2.804304 1.098307 2.858186 4.203826 6 7 8 9 10 6 H 0.000000 7 H 3.120820 0.000000 8 H 2.510242 1.851391 0.000000 9 H 4.676989 4.382888 2.970716 0.000000 10 H 2.970856 5.681429 4.676965 5.198121 0.000000 11 C 3.286278 5.329667 3.799806 3.474484 2.130046 12 H 4.002545 6.282858 4.686201 4.286682 2.465131 13 C 3.799737 4.976004 3.286252 2.130046 3.474483 14 H 4.685955 5.790007 4.002475 2.465130 4.286682 15 H 2.361724 4.203368 3.336695 3.864772 1.851768 16 H 3.337104 3.479149 2.361754 1.851767 3.864773 11 12 13 14 15 11 C 0.000000 12 H 1.105291 0.000000 13 C 1.449551 2.156690 0.000000 14 H 2.156690 2.366004 1.105291 0.000000 15 H 2.142904 3.115323 2.793027 3.865619 0.000000 16 H 2.793028 3.865620 2.142904 3.115322 2.213766 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): 4.3839104 1.8276272 1.3784335 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 131.0585678263 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) = 0.751812311783E-01 A.U. after 10 cycles Convg = 0.6337D-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=3.49D-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 0.000526837 -0.000261925 -0.000044602 2 6 -0.000281404 0.000002599 0.000039736 3 6 -0.000281385 -0.000003551 0.000039816 4 6 0.000525628 0.000263671 -0.000044483 5 1 -0.000238060 0.000151973 -0.000201176 6 1 0.000321531 0.000149786 0.000191651 7 1 -0.000237511 -0.000152634 -0.000201148 8 1 0.000322077 -0.000148853 0.000191683 9 1 -0.000022570 -0.000000365 0.000002522 10 1 -0.000022599 0.000000283 0.000002540 11 6 -0.000260241 -0.000000270 0.000007029 12 1 -0.000018995 -0.000000038 -0.000002147 13 6 -0.000260040 -0.000000565 0.000006810 14 1 -0.000018925 -0.000000029 -0.000002200 15 1 -0.000027141 0.000000269 0.000006967 16 1 -0.000027201 -0.000000352 0.000007002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526837 RMS 0.000180385 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 12.96843 # 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 2.410720 -0.659033 -0.349098 2 6 0 -0.832800 -1.504977 0.502162 3 6 0 -0.837969 1.502289 0.501903 4 6 0 2.408500 0.667069 -0.348996 5 1 0 3.291639 -1.251799 -0.066553 6 1 0 1.528208 -1.252451 -0.630902 7 1 0 3.287429 1.262738 -0.066360 8 1 0 1.524004 1.257572 -0.630707 9 1 0 -0.895893 2.597519 0.456049 10 1 0 -0.887070 -2.600407 0.456641 11 6 0 -1.691462 -0.727653 -0.162140 12 1 0 -2.484994 -1.187353 -0.779108 13 6 0 -1.693884 0.721904 -0.162354 14 1 0 -2.488825 1.178766 -0.779616 15 1 0 -0.024924 -1.106596 1.130531 16 1 0 -0.028906 1.106797 1.130568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.458423 0.000000 3 C 3.993682 3.007270 0.000000 4 C 1.326104 3.993530 3.458494 0.000000 5 H 1.098736 4.171155 4.996179 2.131141 0.000000 6 H 1.100176 2.630963 3.804029 2.130480 1.851534 7 H 2.131141 4.995974 4.171237 1.098736 2.514541 8 H 2.130480 3.803892 2.630895 1.100177 3.120857 9 H 4.710316 4.103239 1.097719 3.910722 5.711899 10 H 3.910700 1.097719 4.103240 4.710227 4.422000 11 C 4.107013 1.335226 2.478315 4.334726 5.011502 12 H 4.942879 2.114777 3.404093 5.250730 5.820771 13 C 4.334701 2.478314 1.335226 4.106994 5.362846 14 H 5.250561 3.404093 2.114777 4.942778 6.311090 15 H 2.884784 1.098280 2.804014 3.355062 3.528978 16 H 3.355494 2.804015 1.098279 2.885033 4.245243 6 7 8 9 10 6 H 0.000000 7 H 3.120856 0.000000 8 H 2.510027 1.851535 0.000000 9 H 4.677606 4.422074 2.971935 0.000000 10 H 2.972087 5.711730 4.677564 5.197934 0.000000 11 C 3.295667 5.362852 3.807872 3.474457 2.130057 12 H 4.016465 6.311246 4.698058 4.286736 2.465189 13 C 3.807820 5.011507 3.295618 2.130057 3.474457 14 H 4.697817 5.820730 4.016364 2.465189 4.286735 15 H 2.352901 4.244759 3.330229 3.864450 1.851728 16 H 3.330680 3.529168 2.352945 1.851728 3.864452 11 12 13 14 15 11 C 0.000000 12 H 1.105290 0.000000 13 C 1.449559 2.156734 0.000000 14 H 2.156734 2.366122 1.105290 0.000000 15 H 2.142882 3.115315 2.792917 3.865533 0.000000 16 H 2.792918 3.865534 2.142882 3.115314 2.213396 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): 4.3859091 1.8044499 1.3650819 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 130.8891497870 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) = 0.750994707537E-01 A.U. after 10 cycles Convg = 0.5454D-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=2.62D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-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=3.48D-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 0.000490450 -0.000279850 -0.000046216 2 6 -0.000271669 0.000003582 0.000051475 3 6 -0.000271657 -0.000004502 0.000051554 4 6 0.000489149 0.000281463 -0.000046077 5 1 -0.000270307 0.000162257 -0.000196431 6 1 0.000347531 0.000160136 0.000186810 7 1 -0.000269710 -0.000163014 -0.000196399 8 1 0.000348123 -0.000159126 0.000186842 9 1 -0.000021675 -0.000000425 0.000003513 10 1 -0.000021706 0.000000346 0.000003533 11 6 -0.000231504 -0.000001231 -0.000003515 12 1 -0.000014403 0.000000289 -0.000004100 13 6 -0.000231302 0.000000504 -0.000003730 14 1 -0.000014317 -0.000000347 -0.000004148 15 1 -0.000028462 -0.000000133 0.000008430 16 1 -0.000028540 0.000000052 0.000008459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490450 RMS 0.000179319 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 13.21783 # 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 2.427528 -0.659000 -0.350941 2 6 0 -0.842400 -1.504894 0.504313 3 6 0 -0.847569 1.502175 0.504056 4 6 0 2.425299 0.667091 -0.350834 5 1 0 3.318643 -1.251804 -0.102387 6 1 0 1.534765 -1.252329 -0.598881 7 1 0 3.314416 1.262847 -0.102184 8 1 0 1.530544 1.257454 -0.598675 9 1 0 -0.904995 2.597412 0.457778 10 1 0 -0.896183 -2.600331 0.458380 11 6 0 -1.699227 -0.727670 -0.162468 12 1 0 -2.490759 -1.187420 -0.781963 13 6 0 -1.701642 0.721895 -0.162690 14 1 0 -2.494564 1.178816 -0.782501 15 1 0 -0.036957 -1.106438 1.135703 16 1 0 -0.040957 1.106599 1.135765 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.484168 0.000000 3 C 4.015963 3.007074 0.000000 4 C 1.326093 4.015800 3.484231 0.000000 5 H 1.098764 4.212650 5.030854 2.131185 0.000000 6 H 1.100245 2.632820 3.805164 2.130434 1.851682 7 H 2.131185 5.030641 4.212710 1.098763 2.514655 8 H 2.130434 3.804999 2.632741 1.100245 3.120894 9 H 4.729055 4.103048 1.097718 3.933300 5.741896 10 H 3.933297 1.097718 4.103048 4.728966 4.460689 11 C 4.131627 1.335226 2.478262 4.358044 5.045528 12 H 4.965336 2.114802 3.404092 5.271879 5.849370 13 C 4.358022 2.478262 1.335226 4.131591 5.394663 14 H 5.271698 3.404092 2.114802 4.965204 6.337496 15 H 2.912730 1.098253 2.803735 3.379039 3.579672 16 H 3.379505 2.803737 1.098252 2.912998 4.287424 6 7 8 9 10 6 H 0.000000 7 H 3.120893 0.000000 8 H 2.509786 1.851683 0.000000 9 H 4.678618 4.460723 2.973791 0.000000 10 H 2.973957 5.741735 4.678555 5.197751 0.000000 11 C 3.305212 5.394665 3.816073 3.474432 2.130069 12 H 4.030208 6.337663 4.709765 4.286790 2.465247 13 C 3.816039 5.045506 3.305137 2.130069 3.474432 14 H 4.709530 5.849286 4.030071 2.465247 4.286789 15 H 2.345288 4.286908 3.324623 3.864141 1.851689 16 H 3.325122 3.579869 2.345347 1.851688 3.864142 11 12 13 14 15 11 C 0.000000 12 H 1.105291 0.000000 13 C 1.449566 2.156777 0.000000 14 H 2.156777 2.366239 1.105291 0.000000 15 H 2.142862 3.115309 2.792813 3.865453 0.000000 16 H 2.792814 3.865454 2.142862 3.115309 2.213041 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): 4.3867804 1.7820795 1.3522220 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 130.7223651244 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) = 0.750220491789E-01 A.U. after 10 cycles Convg = 0.7566D-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=3.17D-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=3.76D-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=3.47D-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 0.000453302 -0.000298515 -0.000046746 2 6 -0.000260653 0.000005325 0.000060426 3 6 -0.000260644 -0.000006214 0.000060506 4 6 0.000451896 0.000299995 -0.000046585 5 1 -0.000303930 0.000173028 -0.000189224 6 1 0.000374706 0.000170872 0.000179633 7 1 -0.000303278 -0.000173883 -0.000189190 8 1 0.000375352 -0.000169787 0.000179667 9 1 -0.000020659 -0.000000521 0.000004342 10 1 -0.000020694 0.000000444 0.000004363 11 6 -0.000203301 -0.000002849 -0.000012237 12 1 -0.000009641 0.000000770 -0.000005239 13 6 -0.000203092 0.000002232 -0.000012461 14 1 -0.000009533 -0.000000820 -0.000005277 15 1 -0.000029863 -0.000000651 0.000009002 16 1 -0.000029966 0.000000573 0.000009019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453302 RMS 0.000179257 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 13.46721 # 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 2.443986 -0.658969 -0.352912 2 6 0 -0.852128 -1.504815 0.506920 3 6 0 -0.857297 1.502064 0.506666 4 6 0 2.441746 0.667114 -0.352798 5 1 0 3.344235 -1.251821 -0.139795 6 1 0 1.542009 -1.252193 -0.565541 7 1 0 3.339988 1.262966 -0.139580 8 1 0 1.537768 1.257323 -0.565323 9 1 0 -0.914208 2.597308 0.459945 10 1 0 -0.905409 -2.600258 0.460558 11 6 0 -1.706477 -0.727685 -0.163146 12 1 0 -2.495428 -1.187486 -0.785891 13 6 0 -1.708884 0.721886 -0.163377 14 1 0 -2.499204 1.178867 -0.786462 15 1 0 -0.049675 -1.106289 1.142016 16 1 0 -0.053697 1.106408 1.142105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.509863 0.000000 3 C 4.038244 3.006884 0.000000 4 C 1.326085 4.038069 3.509916 0.000000 5 H 1.098790 4.253435 5.065044 2.131236 0.000000 6 H 1.100313 2.635504 3.806866 2.130382 1.851832 7 H 2.131235 5.064821 4.253469 1.098790 2.514790 8 H 2.130382 3.806667 2.635412 1.100314 3.120930 9 H 4.747794 4.102862 1.097717 3.955836 5.771466 10 H 3.955855 1.097717 4.102863 4.747706 4.498687 11 C 4.155367 1.335228 2.478212 4.380546 5.077889 12 H 4.986443 2.114827 3.404093 5.291767 5.875649 13 C 4.380527 2.478211 1.335228 4.155311 5.424951 14 H 5.291572 3.404093 2.114827 4.986276 6.361777 15 H 2.941641 1.098226 2.803467 3.403910 3.630819 16 H 3.404417 2.803469 1.098226 2.941930 4.330179 6 7 8 9 10 6 H 0.000000 7 H 3.120929 0.000000 8 H 2.509520 1.851833 0.000000 9 H 4.680095 4.498676 2.976394 0.000000 10 H 2.976577 5.771313 4.680008 5.197574 0.000000 11 C 3.315070 5.424947 3.824543 3.474408 2.130081 12 H 4.043963 6.361958 4.721484 4.286843 2.465303 13 C 3.824530 5.077838 3.314966 2.130081 3.474408 14 H 4.721256 5.875516 4.043785 2.465303 4.286843 15 H 2.338909 4.329627 3.319886 3.863841 1.851650 16 H 3.320442 3.631022 2.338984 1.851650 3.863844 11 12 13 14 15 11 C 0.000000 12 H 1.105292 0.000000 13 C 1.449573 2.156821 0.000000 14 H 2.156821 2.366355 1.105292 0.000000 15 H 2.142844 3.115305 2.792714 3.865379 0.000000 16 H 2.792715 3.865380 2.142845 3.115305 2.212700 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): 4.3865302 1.7605340 1.3398653 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 130.5584521799 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) = 0.749491139334E-01 A.U. after 10 cycles Convg = 0.7274D-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=3.76D-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=3.46D-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 0.000415146 -0.000317396 -0.000046113 2 6 -0.000247945 0.000007689 0.000066231 3 6 -0.000247934 -0.000008544 0.000066308 4 6 0.000413631 0.000318742 -0.000045932 5 1 -0.000338218 0.000183986 -0.000178946 6 1 0.000402294 0.000181688 0.000169554 7 1 -0.000337507 -0.000184941 -0.000178911 8 1 0.000402998 -0.000180527 0.000169587 9 1 -0.000019500 -0.000000642 0.000004976 10 1 -0.000019536 0.000000568 0.000004995 11 6 -0.000175804 -0.000005016 -0.000018899 12 1 -0.000004855 0.000001371 -0.000005557 13 6 -0.000175589 0.000004510 -0.000019128 14 1 -0.000004724 -0.000001415 -0.000005578 15 1 -0.000031165 -0.000001248 0.000008707 16 1 -0.000031293 0.000001175 0.000008705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415146 RMS 0.000179997 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 = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 13.71660 # 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 2.460073 -0.658939 -0.354990 2 6 0 -0.861956 -1.504739 0.509940 3 6 0 -0.867126 1.501955 0.509689 4 6 0 2.457821 0.667136 -0.354869 5 1 0 3.368242 -1.251849 -0.178684 6 1 0 1.550070 -1.252046 -0.530936 7 1 0 3.363971 1.263093 -0.178455 8 1 0 1.545807 1.257180 -0.530703 9 1 0 -0.923516 2.597207 0.462520 10 1 0 -0.914730 -2.600187 0.463147 11 6 0 -1.713220 -0.727699 -0.164151 12 1 0 -2.499049 -1.187549 -0.790798 13 6 0 -1.715618 0.721879 -0.164391 14 1 0 -2.502793 1.178919 -0.791404 15 1 0 -0.063001 -1.106146 1.149346 16 1 0 -0.067048 1.106222 1.149465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.535443 0.000000 3 C 4.060467 3.006699 0.000000 4 C 1.326077 4.060278 3.535486 0.000000 5 H 1.098815 4.293336 5.098592 2.131293 0.000000 6 H 1.100381 2.639157 3.809234 2.130322 1.851980 7 H 2.131292 5.098357 4.293341 1.098815 2.514945 8 H 2.130322 3.808997 2.639048 1.100382 3.120963 9 H 4.766496 4.102682 1.097716 3.978284 5.800479 10 H 3.978327 1.097716 4.102682 4.766408 4.535837 11 C 4.178221 1.335231 2.478163 4.402218 5.108444 12 H 5.006221 2.114853 3.404096 5.310409 5.899484 13 C 4.402203 2.478162 1.335231 4.178143 5.453571 14 H 5.310200 3.404095 2.114853 5.006014 6.383816 15 H 2.971351 1.098200 2.803207 3.429539 3.682163 16 H 3.430090 2.803210 1.098200 2.971663 4.373293 6 7 8 9 10 6 H 0.000000 7 H 3.120962 0.000000 8 H 2.509229 1.851981 0.000000 9 H 4.682129 4.535775 2.979886 0.000000 10 H 2.980088 5.800334 4.682014 5.197401 0.000000 11 C 3.325438 5.453561 3.833453 3.474384 2.130094 12 H 4.057961 6.384012 4.733413 4.286897 2.465357 13 C 3.833465 5.108360 3.325301 2.130094 3.474384 14 H 4.733195 5.899298 4.057739 2.465357 4.286896 15 H 2.333802 4.372698 3.316042 3.863552 1.851613 16 H 3.316661 3.682373 2.333892 1.851612 3.863555 11 12 13 14 15 11 C 0.000000 12 H 1.105294 0.000000 13 C 1.449579 2.156864 0.000000 14 H 2.156864 2.366471 1.105294 0.000000 15 H 2.142830 3.115303 2.792619 3.865309 0.000000 16 H 2.792621 3.865311 2.142830 3.115303 2.212371 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): 4.3851840 1.7398126 1.3280114 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 130.3975062130 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) = 0.748809470002E-01 A.U. after 10 cycles Convg = 0.8280D-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=3.76D-06 Max=2.56D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.91D-07 Max=2.96D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.88D-08 Max=3.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.01D-09 Max=3.46D-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 0.000375754 -0.000335964 -0.000044241 2 6 -0.000233104 0.000010468 0.000068600 3 6 -0.000233088 -0.000011286 0.000068677 4 6 0.000374136 0.000337172 -0.000044039 5 1 -0.000372356 0.000194827 -0.000165109 6 1 0.000429454 0.000192279 0.000156112 7 1 -0.000371589 -0.000195884 -0.000165077 8 1 0.000430212 -0.000191038 0.000156142 9 1 -0.000018175 -0.000000776 0.000005378 10 1 -0.000018215 0.000000705 0.000005396 11 6 -0.000149248 -0.000007568 -0.000023307 12 1 -0.000000237 0.000002047 -0.000005079 13 6 -0.000149028 0.000007170 -0.000023540 14 1 -0.000000082 -0.000002084 -0.000005087 15 1 -0.000032140 -0.000001880 0.000007595 16 1 -0.000032293 0.000001812 0.000007577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000430212 RMS 0.000181310 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 2.459635 -0.658941 -0.354848 2 6 0 -0.861732 -1.504740 0.509863 3 6 0 -0.866902 1.501958 0.509611 4 6 0 2.457383 0.667136 -0.354726 5 1 0 3.367473 -1.251838 -0.180797 6 1 0 1.549983 -1.252050 -0.528609 7 1 0 3.363202 1.263081 -0.180568 8 1 0 1.545720 1.257183 -0.528377 9 1 0 -0.923254 2.597209 0.462404 10 1 0 -0.914468 -2.600188 0.463030 11 6 0 -1.712991 -0.727698 -0.164215 12 1 0 -2.498794 -1.187548 -0.790874 13 6 0 -1.715389 0.721879 -0.164454 14 1 0 -2.502539 1.178919 -0.791479 15 1 0 -0.062836 -1.106141 1.149318 16 1 0 -0.066882 1.106218 1.149436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.534767 0.000000 3 C 4.059879 3.006703 0.000000 4 C 1.326078 4.059690 3.534809 0.000000 5 H 1.098176 4.292685 5.098037 2.130956 0.000000 6 H 1.099745 2.637924 3.808385 2.129996 1.850471 7 H 2.130956 5.097803 4.292690 1.098176 2.514922 8 H 2.129996 3.808147 2.637817 1.099746 3.120061 9 H 4.765957 4.102685 1.097715 3.977636 5.799931 10 H 3.977679 1.097715 4.102685 4.765868 4.535149 11 C 4.177544 1.335222 2.478159 4.401576 5.107456 12 H 5.005553 2.114828 3.404082 5.309780 5.898255 13 C 4.401561 2.478158 1.335222 4.177467 5.452643 14 H 5.309571 3.404081 2.114828 5.005347 6.382676 15 H 2.970751 1.098189 2.803200 3.429018 3.682045 16 H 3.429568 2.803202 1.098189 2.971062 4.373184 6 7 8 9 10 6 H 0.000000 7 H 3.120061 0.000000 8 H 2.509237 1.850473 0.000000 9 H 4.681431 4.535087 2.978782 0.000000 10 H 2.978983 5.799786 4.681316 5.197404 0.000000 11 C 3.324865 5.452633 3.832957 3.474384 2.130092 12 H 4.057775 6.382872 4.733255 4.286889 2.465343 13 C 3.832970 5.107372 3.324729 2.130092 3.474383 14 H 4.733038 5.898069 4.057554 2.465342 4.286888 15 H 2.331934 4.372591 3.314727 3.863544 1.851605 16 H 3.315345 3.682254 2.332023 1.851604 3.863547 11 12 13 14 15 11 C 0.000000 12 H 1.105283 0.000000 13 C 1.449579 2.156858 0.000000 14 H 2.156858 2.366470 1.105283 0.000000 15 H 2.142802 3.115263 2.792596 3.865274 0.000000 16 H 2.792597 3.865276 2.142802 3.115263 2.212363 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): 4.3854023 1.7404228 1.3283461 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 130.4065506538 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) = 0.748795898851E-01 A.U. after 8 cycles Convg = 0.7226D-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 0.000377637 -0.000000159 -0.000049924 2 6 -0.000234537 0.000001788 0.000076053 3 6 -0.000234560 -0.000002549 0.000076125 4 6 0.000377328 0.000001373 -0.000049727 5 1 0.000044692 0.000000512 -0.000081428 6 1 0.000018465 0.000000819 0.000072683 7 1 0.000044646 -0.000000323 -0.000081398 8 1 0.000018421 -0.000000806 0.000072714 9 1 -0.000018635 -0.000000201 0.000005484 10 1 -0.000018669 0.000000141 0.000005519 11 6 -0.000154137 -0.000000327 -0.000027758 12 1 -0.000006172 -0.000000120 -0.000010720 13 6 -0.000153904 -0.000000163 -0.000028007 14 1 -0.000006098 0.000000102 -0.000010803 15 1 -0.000027208 0.000000279 0.000015556 16 1 -0.000027268 -0.000000367 0.000015630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377637 RMS 0.000101253 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000133 Magnitude of corrector gradient = 0.0007030928 Magnitude of analytic gradient = 0.0007014991 Magnitude of difference = 0.0000055729 Angle between gradients (degrees)= 0.4357 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 = 0.24930 NET REACTION COORDINATE UP TO THIS POINT = 13.96589 # 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 2.475478 -0.658911 -0.356877 2 6 0 -0.871542 -1.504665 0.512987 3 6 0 -0.876713 1.501851 0.512739 4 6 0 2.473213 0.667157 -0.356747 5 1 0 3.391207 -1.251872 -0.220354 6 1 0 1.557829 -1.251911 -0.493250 7 1 0 3.386911 1.263214 -0.220109 8 1 0 1.553541 1.257046 -0.493001 9 1 0 -0.932520 2.597108 0.465060 10 1 0 -0.923751 -2.600117 0.465702 11 6 0 -1.719497 -0.727712 -0.165382 12 1 0 -2.501974 -1.187610 -0.796194 13 6 0 -1.721884 0.721872 -0.165634 14 1 0 -2.505680 1.178972 -0.796844 15 1 0 -0.076358 -1.106000 1.157013 16 1 0 -0.080435 1.106032 1.157168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.560128 0.000000 3 C 4.081949 3.006521 0.000000 4 C 1.326069 4.081744 3.560158 0.000000 5 H 1.099454 4.332750 5.131818 2.131662 0.000000 6 H 1.101058 2.641636 3.810802 2.130583 1.853577 7 H 2.131661 5.131570 4.332725 1.099453 2.515090 8 H 2.130584 3.810523 2.641510 1.101059 3.121861 9 H 4.784527 4.102507 1.097715 3.999888 5.829156 10 H 3.999960 1.097715 4.102508 4.784441 4.572451 11 C 4.199908 1.335242 2.478121 4.422794 5.137807 12 H 5.024694 2.114897 3.404112 5.327829 5.921596 13 C 4.422781 2.478120 1.335242 4.199805 5.481091 14 H 5.327600 3.404111 2.114897 5.024442 6.404265 15 H 3.000603 1.098189 2.802952 3.454832 3.733956 16 H 3.455437 2.802956 1.098189 3.000945 4.416964 6 7 8 9 10 6 H 0.000000 7 H 3.121859 0.000000 8 H 2.508961 1.853578 0.000000 9 H 4.683497 4.572331 2.982306 0.000000 10 H 2.982531 5.829020 4.683353 5.197233 0.000000 11 C 3.335139 5.481075 3.841793 3.474366 2.130113 12 H 4.071598 6.404481 4.745047 4.286962 2.465430 13 C 3.841832 5.137685 3.334965 2.130113 3.474366 14 H 4.744835 5.921346 4.071325 2.465429 4.286961 15 H 2.327063 4.416319 3.311057 3.863266 1.851586 16 H 3.311750 3.734178 2.327174 1.851586 3.863270 11 12 13 14 15 11 C 0.000000 12 H 1.105305 0.000000 13 C 1.449586 2.156911 0.000000 14 H 2.156912 2.366585 1.105305 0.000000 15 H 2.142834 3.115331 2.792538 3.865262 0.000000 16 H 2.792540 3.865264 2.142835 3.115332 2.212036 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): 4.3833899 1.7202795 1.3168178 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 130.2416368362 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) = 0.748214919202E-01 A.U. after 10 cycles Convg = 0.9215D-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=2.93D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.85D-08 Max=3.43D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.99D-09 Max=3.44D-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 0.000346353 -0.000673147 -0.000045798 2 6 -0.000227334 0.000020407 0.000074237 3 6 -0.000227281 -0.000021288 0.000074321 4 6 0.000343301 0.000674253 -0.000045505 5 1 -0.000810199 0.000390228 -0.000203721 6 1 0.000856995 0.000384411 0.000193636 7 1 -0.000808579 -0.000392602 -0.000203707 8 1 0.000858599 -0.000381888 0.000193644 9 1 -0.000017008 -0.000001408 0.000006086 10 1 -0.000017061 0.000001324 0.000006085 11 6 -0.000119701 -0.000015991 -0.000025345 12 1 0.000010045 0.000004488 -0.000001108 13 6 -0.000119441 0.000015799 -0.000025601 14 1 0.000010325 -0.000004547 -0.000001017 15 1 -0.000039362 -0.000004255 0.000001967 16 1 -0.000039652 0.000004218 0.000001824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858599 RMS 0.000317520 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 14.21525 # 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 2.491513 -0.658885 -0.359484 2 6 0 -0.881973 -1.504593 0.517018 3 6 0 -0.887146 1.501745 0.516773 4 6 0 2.489230 0.667181 -0.359343 5 1 0 3.410894 -1.251936 -0.258408 6 1 0 1.569991 -1.251701 -0.460421 7 1 0 3.406565 1.263371 -0.258141 8 1 0 1.565672 1.256844 -0.460150 9 1 0 -0.942577 2.597009 0.468819 10 1 0 -0.933827 -2.600051 0.469479 11 6 0 -1.725531 -0.727723 -0.166904 12 1 0 -2.503808 -1.187669 -0.802845 13 6 0 -1.727906 0.721865 -0.167169 14 1 0 -2.507469 1.179026 -0.803542 15 1 0 -0.091126 -1.105887 1.166270 16 1 0 -0.095237 1.105871 1.166464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.586626 0.000000 3 C 4.105056 3.006342 0.000000 4 C 1.326068 4.104830 3.586641 0.000000 5 H 1.098721 4.369648 5.163023 2.131352 0.000000 6 H 1.100374 2.651692 3.817577 2.130101 1.851954 7 H 2.131351 5.162757 4.369584 1.098720 2.515310 8 H 2.130101 3.817245 2.651541 1.100375 3.120820 9 H 4.804155 4.102333 1.097714 4.023356 5.856274 10 H 4.023464 1.097714 4.102334 4.804069 4.606933 11 C 4.222000 1.335240 2.478070 4.443761 5.163917 12 H 5.042758 2.114906 3.404105 5.344866 5.940054 13 C 4.443754 2.478069 1.335240 4.221867 5.505585 14 H 5.344616 3.404104 2.114906 5.042450 6.421352 15 H 3.032781 1.098150 2.802719 3.482744 3.783540 16 H 3.483412 2.802723 1.098150 3.033152 4.458976 6 7 8 9 10 6 H 0.000000 7 H 3.120819 0.000000 8 H 2.508549 1.851955 0.000000 9 H 4.689249 4.606744 2.991711 0.000000 10 H 2.991967 5.856147 4.689066 5.197068 0.000000 11 C 3.349802 5.505560 3.854415 3.474336 2.130115 12 H 4.088666 6.421589 4.759595 4.286999 2.465456 13 C 3.854489 5.163748 3.349581 2.130115 3.474335 14 H 4.759396 5.939728 4.088330 2.465455 4.286998 15 H 2.329526 4.458269 3.312509 3.863010 1.851537 16 H 3.313289 3.783771 2.329653 1.851536 3.863014 11 12 13 14 15 11 C 0.000000 12 H 1.105298 0.000000 13 C 1.449590 2.156948 0.000000 14 H 2.156948 2.366697 1.105299 0.000000 15 H 2.142812 3.115306 2.792451 3.865190 0.000000 16 H 2.792454 3.865193 2.142812 3.115307 2.211761 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): 4.3793762 1.7002657 1.3054694 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 130.0799171719 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) = 0.747606545996E-01 A.U. after 10 cycles Convg = 0.9205D-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=3.44D-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 0.000284221 -0.000299140 -0.000032662 2 6 -0.000191921 0.000017628 0.000055290 3 6 -0.000191880 -0.000018365 0.000055353 4 6 0.000282668 0.000300040 -0.000032445 5 1 -0.000346900 0.000173129 -0.000119237 6 1 0.000391756 0.000172124 0.000112142 7 1 -0.000346171 -0.000174070 -0.000119200 8 1 0.000392479 -0.000171039 0.000112175 9 1 -0.000014777 -0.000001022 0.000005021 10 1 -0.000014829 0.000000961 0.000005037 11 6 -0.000098966 -0.000014559 -0.000022212 12 1 0.000007910 0.000003662 -0.000000504 13 6 -0.000098733 0.000014396 -0.000022446 14 1 0.000008145 -0.000003702 -0.000000462 15 1 -0.000031387 -0.000002914 0.000002109 16 1 -0.000031615 0.000002871 0.000002039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392479 RMS 0.000155910 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 2.490657 -0.658886 -0.359142 2 6 0 -0.881522 -1.504595 0.516814 3 6 0 -0.886694 1.501749 0.516569 4 6 0 2.488376 0.667179 -0.359001 5 1 0 3.409839 -1.251923 -0.262346 6 1 0 1.569379 -1.251728 -0.455933 7 1 0 3.405511 1.263356 -0.262079 8 1 0 1.565060 1.256867 -0.455663 9 1 0 -0.942041 2.597013 0.468527 10 1 0 -0.933290 -2.600052 0.469186 11 6 0 -1.725100 -0.727723 -0.167044 12 1 0 -2.503347 -1.187667 -0.802987 13 6 0 -1.727475 0.721866 -0.167308 14 1 0 -2.507011 1.179026 -0.803681 15 1 0 -0.090786 -1.105876 1.166166 16 1 0 -0.094895 1.105862 1.166357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.585264 0.000000 3 C 4.103866 3.006348 0.000000 4 C 1.326067 4.103641 3.585279 0.000000 5 H 1.098161 4.368835 5.162327 2.131054 0.000000 6 H 1.099812 2.648980 3.815716 2.129826 1.850614 7 H 2.131054 5.162062 4.368770 1.098161 2.515282 8 H 2.129825 3.815383 2.648830 1.099813 3.120034 9 H 4.803054 4.102339 1.097713 4.022041 5.855539 10 H 4.022147 1.097713 4.102339 4.802967 4.606014 11 C 4.220693 1.335222 2.478062 4.442519 5.162506 12 H 5.041497 2.114861 3.404079 5.343676 5.938198 13 C 4.442512 2.478061 1.335222 4.220560 5.504259 14 H 5.343428 3.404077 2.114860 5.041191 6.419631 15 H 3.031537 1.098134 2.802705 3.481657 3.783696 16 H 3.482322 2.802708 1.098133 3.031905 4.459092 6 7 8 9 10 6 H 0.000000 7 H 3.120034 0.000000 8 H 2.508599 1.850616 0.000000 9 H 4.687714 4.605826 2.989259 0.000000 10 H 2.989510 5.855413 4.687528 5.197072 0.000000 11 C 3.348377 5.504234 3.853186 3.474334 2.130110 12 H 4.087988 6.419868 4.759025 4.286984 2.465428 13 C 3.853261 5.162338 3.348157 2.130110 3.474333 14 H 4.758828 5.937874 4.087656 2.465427 4.286982 15 H 2.325645 4.458390 3.309790 3.862994 1.851528 16 H 3.310569 3.783924 2.325769 1.851527 3.862998 11 12 13 14 15 11 C 0.000000 12 H 1.105279 0.000000 13 C 1.449590 2.156938 0.000000 14 H 2.156938 2.366696 1.105279 0.000000 15 H 2.142763 3.115238 2.792408 3.865128 0.000000 16 H 2.792411 3.865130 2.142763 3.115237 2.211742 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): 4.3797485 1.7013925 1.3060988 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 130.0939691851 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) = 0.747591520777E-01 A.U. after 9 cycles Convg = 0.4226D-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 0.000294035 -0.000005193 -0.000041947 2 6 -0.000192797 0.000001360 0.000072434 3 6 -0.000192822 -0.000001982 0.000072504 4 6 0.000293669 0.000006125 -0.000041726 5 1 0.000024022 0.000003387 -0.000073164 6 1 0.000024901 0.000003487 0.000065647 7 1 0.000023979 -0.000003258 -0.000073129 8 1 0.000024859 -0.000003461 0.000065682 9 1 -0.000015368 -0.000000159 0.000005419 10 1 -0.000015406 0.000000110 0.000005456 11 6 -0.000108856 -0.000000295 -0.000032287 12 1 -0.000002253 -0.000000067 -0.000010940 13 6 -0.000108592 -0.000000039 -0.000032557 14 1 -0.000002170 0.000000062 -0.000011027 15 1 -0.000023568 0.000000186 0.000014779 16 1 -0.000023634 -0.000000263 0.000014854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294035 RMS 0.000080489 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000673 Magnitude of corrector gradient = 0.0005634190 Magnitude of analytic gradient = 0.0005576425 Magnitude of difference = 0.0000222050 Angle between gradients (degrees)= 2.1917 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 = 0.24904 NET REACTION COORDINATE UP TO THIS POINT = 14.46429 # 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 2.505520 -0.658858 -0.361316 2 6 0 -0.891330 -1.504528 0.520599 3 6 0 -0.896503 1.501650 0.520357 4 6 0 2.503220 0.667199 -0.361163 5 1 0 3.429759 -1.251976 -0.305277 6 1 0 1.579038 -1.251580 -0.417528 7 1 0 3.425397 1.263504 -0.304989 8 1 0 1.574686 1.256717 -0.417236 9 1 0 -0.951301 2.596919 0.471846 10 1 0 -0.942572 -2.599989 0.472525 11 6 0 -1.730551 -0.727734 -0.168757 12 1 0 -2.504540 -1.187723 -0.809907 13 6 0 -1.732911 0.721860 -0.169037 14 1 0 -2.508153 1.179080 -0.810657 15 1 0 -0.105166 -1.105750 1.175473 16 1 0 -0.109315 1.105690 1.175710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.609920 0.000000 3 C 4.125398 3.006182 0.000000 4 C 1.326060 4.125152 3.609918 0.000000 5 H 1.099612 4.406548 5.194292 2.131861 0.000000 6 H 1.101293 2.654578 3.819451 2.130493 1.854122 7 H 2.131859 5.194009 4.406442 1.099611 2.515484 8 H 2.130495 3.819063 2.654402 1.101295 3.122078 9 H 4.821188 4.102175 1.097712 4.043691 5.883162 10 H 4.043837 1.097712 4.102176 4.821104 4.641055 11 C 4.241004 1.335258 2.478036 4.461802 5.188667 12 H 5.057829 2.114961 3.404132 5.359084 5.956063 13 C 4.461799 2.478035 1.335258 4.240838 5.528811 14 H 5.358809 3.404131 2.114962 5.057462 6.436166 15 H 3.062208 1.098151 2.802486 3.508317 3.835323 16 H 3.509052 2.802490 1.098152 3.062613 4.502994 6 7 8 9 10 6 H 0.000000 7 H 3.122075 0.000000 8 H 2.508300 1.854124 0.000000 9 H 4.690900 4.640792 2.994531 0.000000 10 H 2.994815 5.883048 4.690676 5.196915 0.000000 11 C 3.360012 5.528777 3.863208 3.474323 2.130139 12 H 4.102884 6.436429 4.771747 4.287069 2.465537 13 C 3.863317 5.188449 3.359743 2.130139 3.474322 14 H 4.771560 5.955656 4.102484 2.465536 4.287068 15 H 2.322814 4.502223 3.307548 3.862745 1.851521 16 H 3.308423 3.835566 2.322961 1.851521 3.862750 11 12 13 14 15 11 C 0.000000 12 H 1.105316 0.000000 13 C 1.449595 2.156997 0.000000 14 H 2.156997 2.366806 1.105317 0.000000 15 H 2.142831 3.115357 2.792386 3.865165 0.000000 16 H 2.792389 3.865168 2.142833 3.115359 2.211444 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): 4.3756253 1.6830412 1.2956680 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 129.9358330457 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) = 0.747145790031E-01 A.U. after 10 cycles Convg = 0.9321D-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=3.76D-06 Max=2.58D-05 LinEq1: Iter= 6 NonCon= 40 RMS=4.84D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.80D-08 Max=3.37D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.97D-09 Max=3.42D-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 0.000263618 -0.000768045 -0.000037394 2 6 -0.000190575 0.000033524 0.000059559 3 6 -0.000190470 -0.000034386 0.000059643 4 6 0.000260015 0.000768872 -0.000036996 5 1 -0.000953247 0.000446150 -0.000124022 6 1 0.000983823 0.000437977 0.000115937 7 1 -0.000951300 -0.000448963 -0.000124055 8 1 0.000985736 -0.000435066 0.000115895 9 1 -0.000013553 -0.000001804 0.000005795 10 1 -0.000013626 0.000001723 0.000005787 11 6 -0.000069102 -0.000027670 -0.000019358 12 1 0.000021630 0.000007366 0.000006936 13 6 -0.000068823 0.000027765 -0.000019617 14 1 0.000022052 -0.000007445 0.000007130 15 1 -0.000042871 -0.000006629 -0.000007492 16 1 -0.000043306 0.000006631 -0.000007748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000985736 RMS 0.000353932 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 14.71363 # 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 2.521413 -0.658834 -0.364108 2 6 0 -0.902022 -1.504468 0.525042 3 6 0 -0.907197 1.501555 0.524805 4 6 0 2.519087 0.667226 -0.363938 5 1 0 3.445925 -1.252047 -0.342904 6 1 0 1.594402 -1.251341 -0.385477 7 1 0 3.441511 1.263672 -0.342584 8 1 0 1.590000 1.256481 -0.385152 9 1 0 -0.961769 2.596832 0.476177 10 1 0 -0.953073 -2.599935 0.476886 11 6 0 -1.736151 -0.727743 -0.170522 12 1 0 -2.505435 -1.187773 -0.817252 13 6 0 -1.738490 0.721853 -0.170823 14 1 0 -2.508972 1.179130 -0.818079 15 1 0 -0.120509 -1.105675 1.185366 16 1 0 -0.124715 1.105563 1.185667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.636701 0.000000 3 C 4.148833 3.006028 0.000000 4 C 1.326062 4.148557 3.636673 0.000000 5 H 1.098668 4.440911 5.223496 2.131450 0.000000 6 H 1.100396 2.669316 3.829497 2.129884 1.852012 7 H 2.131449 5.223184 4.440745 1.098668 2.515722 8 H 2.129885 3.829030 2.669096 1.100397 3.120730 9 H 4.841281 4.102026 1.097713 4.067619 5.908682 10 H 4.067825 1.097713 4.102027 4.841200 4.673333 11 C 4.262520 1.335246 2.477986 4.482231 5.211383 12 H 5.074871 2.114942 3.404110 5.375159 5.970579 13 C 4.482235 2.477985 1.335246 4.262304 5.550139 14 H 5.374847 3.404109 2.114942 5.074412 6.449589 15 H 3.095204 1.098101 2.802297 3.537087 3.882845 16 H 3.537922 2.802302 1.098101 3.095658 4.543602 6 7 8 9 10 6 H 0.000000 7 H 3.120728 0.000000 8 H 2.507827 1.852014 0.000000 9 H 4.699456 4.672960 3.008313 0.000000 10 H 3.008655 5.908584 4.699179 5.196774 0.000000 11 C 3.378305 5.550092 3.878981 3.474289 2.130129 12 H 4.123000 6.449888 4.788912 4.287085 2.465526 13 C 3.879141 5.211092 3.377959 2.130129 3.474288 14 H 4.788738 5.970049 4.122497 2.465525 4.287084 15 H 2.330168 4.542733 3.312424 3.862541 1.851464 16 H 3.313435 3.883106 2.330342 1.851464 3.862547 11 12 13 14 15 11 C 0.000000 12 H 1.105299 0.000000 13 C 1.449597 2.157022 0.000000 14 H 2.157022 2.366905 1.105299 0.000000 15 H 2.142793 3.115299 2.792305 3.865085 0.000000 16 H 2.792309 3.865088 2.142795 3.115300 2.211243 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): 4.3699896 1.6638095 1.2847724 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 129.7740753254 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) = 0.746660408591E-01 A.U. after 10 cycles Convg = 0.8828D-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=2.49D-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=3.43D-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 0.000193096 -0.000284767 -0.000018546 2 6 -0.000140241 0.000021204 0.000032264 3 6 -0.000140175 -0.000021879 0.000032324 4 6 0.000191478 0.000285374 -0.000018285 5 1 -0.000346628 0.000165161 -0.000071804 6 1 0.000377178 0.000163828 0.000066688 7 1 -0.000345865 -0.000166049 -0.000071777 8 1 0.000377939 -0.000162844 0.000066710 9 1 -0.000010495 -0.000001123 0.000003486 10 1 -0.000010568 0.000001073 0.000003497 11 6 -0.000058202 -0.000018546 -0.000013373 12 1 0.000011809 0.000004444 0.000004306 13 6 -0.000057894 0.000018637 -0.000013637 14 1 0.000012180 -0.000004529 0.000004443 15 1 -0.000026627 -0.000003163 -0.000003064 16 1 -0.000026986 0.000003179 -0.000003232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377939 RMS 0.000140064 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 2.520225 -0.658835 -0.363619 2 6 0 -0.901385 -1.504470 0.524744 3 6 0 -0.906560 1.501559 0.524507 4 6 0 2.517899 0.667222 -0.363450 5 1 0 3.444243 -1.252031 -0.348307 6 1 0 1.593752 -1.251386 -0.379268 7 1 0 3.439831 1.263652 -0.347987 8 1 0 1.589351 1.256522 -0.378945 9 1 0 -0.961010 2.596835 0.475754 10 1 0 -0.952312 -2.599936 0.476460 11 6 0 -1.735561 -0.727742 -0.170715 12 1 0 -2.504817 -1.187772 -0.817438 13 6 0 -1.737901 0.721854 -0.171014 14 1 0 -2.508360 1.179130 -0.818258 15 1 0 -0.120014 -1.105658 1.185195 16 1 0 -0.124215 1.105548 1.185490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.634790 0.000000 3 C 4.147158 3.006034 0.000000 4 C 1.326060 4.146883 3.634763 0.000000 5 H 1.098147 4.439643 5.222408 2.131168 0.000000 6 H 1.099869 2.665896 3.827150 2.129637 1.850750 7 H 2.131168 5.222099 4.439477 1.098147 2.515686 8 H 2.129637 3.826683 2.665678 1.099870 3.120000 9 H 4.839724 4.102031 1.097711 4.065769 5.907546 10 H 4.065970 1.097711 4.102031 4.839642 4.671915 11 C 4.260712 1.335222 2.477975 4.480512 5.209298 12 H 5.073142 2.114886 3.404078 5.373526 5.967875 13 C 4.480517 2.477974 1.335222 4.260499 5.548178 14 H 5.373218 3.404076 2.114886 5.072689 6.447083 15 H 3.093434 1.098083 2.802275 3.535532 3.882909 16 H 3.536361 2.802280 1.098083 3.093883 4.543634 6 7 8 9 10 6 H 0.000000 7 H 3.120000 0.000000 8 H 2.507912 1.850752 0.000000 9 H 4.697518 4.671545 3.005211 0.000000 10 H 3.005545 5.907448 4.697237 5.196778 0.000000 11 C 3.376688 5.548131 3.877590 3.474286 2.130123 12 H 4.122415 6.447379 4.788430 4.287066 2.465492 13 C 3.877752 5.209009 3.376346 2.130122 3.474285 14 H 4.788261 5.967351 4.121920 2.465490 4.287064 15 H 2.325032 4.542771 3.308830 3.862517 1.851456 16 H 3.309836 3.883165 2.325201 1.851455 3.862522 11 12 13 14 15 11 C 0.000000 12 H 1.105275 0.000000 13 C 1.449598 2.157010 0.000000 14 H 2.157010 2.366905 1.105275 0.000000 15 H 2.142733 3.115215 2.792250 3.865007 0.000000 16 H 2.792254 3.865010 2.142733 3.115215 2.211211 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): 4.3703864 1.6653168 1.2856351 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 129.7916046059 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) = 0.746642981998E-01 A.U. after 9 cycles Convg = 0.5312D-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 0.000205894 -0.000011469 -0.000029659 2 6 -0.000139828 0.000000938 0.000055502 3 6 -0.000139842 -0.000001395 0.000055581 4 6 0.000205448 0.000012114 -0.000029412 5 1 0.000002377 0.000007035 -0.000057077 6 1 0.000031555 0.000006833 0.000051628 7 1 0.000002339 -0.000006971 -0.000057036 8 1 0.000031516 -0.000006791 0.000051669 9 1 -0.000011217 -0.000000115 0.000004274 10 1 -0.000011266 0.000000078 0.000004319 11 6 -0.000070736 -0.000000332 -0.000027300 12 1 -0.000000330 -0.000000001 -0.000008614 13 6 -0.000070410 0.000000131 -0.000027617 14 1 -0.000000227 0.000000002 -0.000008715 15 1 -0.000017597 0.000000080 0.000011186 16 1 -0.000017677 -0.000000138 0.000011271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205894 RMS 0.000057504 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001402 Magnitude of corrector gradient = 0.0004066620 Magnitude of analytic gradient = 0.0003984027 Magnitude of difference = 0.0000422783 Angle between gradients (degrees)= 5.9048 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 = 0.24863 NET REACTION COORDINATE UP TO THIS POINT = 14.96226 # 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 2.534327 -0.658810 -0.365791 2 6 0 -0.911121 -1.504412 0.528845 3 6 0 -0.916297 1.501470 0.528613 4 6 0 2.531974 0.667242 -0.365605 5 1 0 3.459869 -1.252091 -0.393551 6 1 0 1.606154 -1.251237 -0.338591 7 1 0 3.455403 1.263810 -0.393198 8 1 0 1.601701 1.256363 -0.338233 9 1 0 -0.970259 2.596751 0.479461 10 1 0 -0.961598 -2.599882 0.480201 11 6 0 -1.740270 -0.727751 -0.172762 12 1 0 -2.504729 -1.187820 -0.825200 13 6 0 -1.742587 0.721849 -0.173085 14 1 0 -2.508189 1.179183 -0.826107 15 1 0 -0.134743 -1.105555 1.195177 16 1 0 -0.139007 1.105396 1.195544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.658761 0.000000 3 C 4.168163 3.005887 0.000000 4 C 1.326054 4.167856 3.658706 0.000000 5 H 1.099718 4.474376 5.251982 2.132044 0.000000 6 H 1.101460 2.674550 3.833040 2.130359 1.854530 7 H 2.132041 5.251643 4.474146 1.099717 2.515905 8 H 2.130361 3.832490 2.674287 1.101463 3.122209 9 H 4.857495 4.101887 1.097710 4.086903 5.933108 10 H 4.087170 1.097710 4.101888 4.857420 4.704185 11 C 4.279509 1.335269 2.477960 4.498361 5.231169 12 H 5.087534 2.115007 3.404146 5.387101 5.980542 13 C 4.498372 2.477959 1.335269 4.279242 5.568715 14 H 5.386751 3.404145 2.115008 5.086982 6.458786 15 H 3.124122 1.098112 2.802091 3.562334 3.932781 16 H 3.563272 2.802097 1.098112 3.124628 4.586380 6 7 8 9 10 6 H 0.000000 7 H 3.122205 0.000000 8 H 2.507603 1.854532 0.000000 9 H 4.702566 4.703695 3.013344 0.000000 10 H 3.013738 5.933030 4.702229 5.196640 0.000000 11 C 3.391178 5.568655 3.890097 3.474280 2.130156 12 H 4.140069 6.459125 4.803533 4.287158 2.465612 13 C 3.890312 5.230800 3.390757 2.130156 3.474280 14 H 4.803378 5.979884 4.139465 2.465611 4.287157 15 H 2.324734 4.585409 3.308359 3.862306 1.851457 16 H 3.309513 3.933062 2.324936 1.851457 3.862313 11 12 13 14 15 11 C 0.000000 12 H 1.105322 0.000000 13 C 1.449602 2.157070 0.000000 14 H 2.157071 2.367006 1.105324 0.000000 15 H 2.142828 3.115370 2.792259 3.865083 0.000000 16 H 2.792263 3.865086 2.142830 3.115372 2.210956 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): 4.3645884 1.6484097 1.2760724 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 129.6380511612 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) = 0.746358263460E-01 A.U. after 11 cycles Convg = 0.2983D-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=4.88D-07 Max=3.05D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.75D-08 Max=3.29D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.94D-09 Max=3.41D-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 0.000176310 -0.000835651 -0.000025043 2 6 -0.000140194 0.000042352 0.000031001 3 6 -0.000140032 -0.000043251 0.000031082 4 6 0.000172091 0.000836200 -0.000024486 5 1 -0.001054753 0.000486684 -0.000013376 6 1 0.001068509 0.000475609 0.000008746 7 1 -0.001052441 -0.000489764 -0.000013485 8 1 0.001070773 -0.000472483 0.000008623 9 1 -0.000009195 -0.000002386 0.000004134 10 1 -0.000009310 0.000002301 0.000004111 11 6 -0.000028480 -0.000036346 -0.000004245 12 1 0.000028016 0.000009263 0.000015605 13 6 -0.000028108 0.000036804 -0.000004521 14 1 0.000028704 -0.000009440 0.000015996 15 1 -0.000040590 -0.000007919 -0.000016834 16 1 -0.000041300 0.000008029 -0.000017307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001070773 RMS 0.000380523 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 2.533921 -0.658813 -0.365771 2 6 0 -0.910865 -1.504417 0.528733 3 6 0 -0.916040 1.501475 0.528502 4 6 0 2.531564 0.667242 -0.365582 5 1 0 3.457518 -1.252068 -0.395141 6 1 0 1.607697 -1.251242 -0.337012 7 1 0 3.453046 1.263785 -0.394785 8 1 0 1.603237 1.256366 -0.336652 9 1 0 -0.970034 2.596756 0.479385 10 1 0 -0.961378 -2.599886 0.480127 11 6 0 -1.740112 -0.727750 -0.172661 12 1 0 -2.504686 -1.187817 -0.824882 13 6 0 -1.742426 0.721849 -0.172985 14 1 0 -2.508139 1.179180 -0.825795 15 1 0 -0.134331 -1.105561 1.194803 16 1 0 -0.138599 1.105403 1.195173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.658105 0.000000 3 C 4.167589 3.005897 0.000000 4 C 1.326057 4.167279 3.658046 0.000000 5 H 1.098110 4.472135 5.250059 2.131200 0.000000 6 H 1.099859 2.675213 3.833511 2.129537 1.850734 7 H 2.131200 5.249718 4.471897 1.098110 2.515857 8 H 2.129537 3.832952 2.674944 1.099861 3.119938 9 H 4.857027 4.101896 1.097710 4.086341 5.931396 10 H 4.086614 1.097710 4.101897 4.856953 4.702057 11 C 4.278948 1.335221 2.477937 4.497825 5.228743 12 H 5.087060 2.114894 3.404077 5.386651 5.978016 13 C 4.497837 2.477936 1.335221 4.278676 5.566428 14 H 5.386298 3.404075 2.114893 5.086500 6.456430 15 H 3.123226 1.098061 2.802083 3.561549 3.930746 16 H 3.562494 2.802088 1.098061 3.123734 4.584629 6 7 8 9 10 6 H 0.000000 7 H 3.119937 0.000000 8 H 2.507611 1.850737 0.000000 9 H 4.703008 4.701555 3.014015 0.000000 10 H 3.014415 5.931320 4.702664 5.196649 0.000000 11 C 3.392473 5.566367 3.891220 3.474266 2.130129 12 H 4.141706 6.456772 4.804938 4.287104 2.465520 13 C 3.891441 5.228367 3.392044 2.130129 3.474265 14 H 4.804785 5.977345 4.141091 2.465518 4.287102 15 H 2.324294 4.583652 3.308050 3.862302 1.851425 16 H 3.309217 3.931026 2.324494 1.851424 3.862308 11 12 13 14 15 11 C 0.000000 12 H 1.105273 0.000000 13 C 1.449601 2.157043 0.000000 14 H 2.157043 2.367000 1.105273 0.000000 15 H 2.142716 3.115201 2.792176 3.864948 0.000000 16 H 2.792179 3.864952 2.142716 3.115201 2.210969 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): 4.3648568 1.6489760 1.2763864 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 129.6508804068 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) = 0.746281814324E-01 A.U. after 9 cycles Convg = 0.2422D-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 0.000167307 0.000003052 -0.000027264 2 6 -0.000116801 0.000000551 0.000049885 3 6 -0.000116795 -0.000000937 0.000049962 4 6 0.000166884 -0.000002530 -0.000026996 5 1 0.000012638 -0.000001175 -0.000043318 6 1 0.000015249 -0.000000982 0.000038514 7 1 0.000012554 0.000001281 -0.000043273 8 1 0.000015166 0.000000963 0.000038559 9 1 -0.000009518 -0.000000072 0.000003985 10 1 -0.000009568 0.000000040 0.000004027 11 6 -0.000054387 -0.000000156 -0.000023942 12 1 0.000000330 -0.000000014 -0.000007589 13 6 -0.000054015 0.000000010 -0.000024301 14 1 0.000000436 0.000000021 -0.000007696 15 1 -0.000014701 0.000000027 0.000009680 16 1 -0.000014779 -0.000000078 0.000009768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167307 RMS 0.000046792 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 = 0.0003255617 Magnitude of analytic gradient = 0.0003241877 Magnitude of difference = 0.0000071457 Angle between gradients (degrees)= 1.2367 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 2.535594 -0.658810 -0.365713 2 6 0 -0.911753 -1.504422 0.528705 3 6 0 -0.916927 1.501477 0.528475 4 6 0 2.533230 0.667245 -0.365522 5 1 0 3.458894 -1.252105 -0.388407 6 1 0 1.609608 -1.251200 -0.343468 7 1 0 3.454410 1.263834 -0.388043 8 1 0 1.605136 1.256323 -0.343101 9 1 0 -0.971126 2.596758 0.479569 10 1 0 -0.962480 -2.599892 0.480320 11 6 0 -1.740970 -0.727751 -0.172711 12 1 0 -2.505659 -1.187816 -0.824789 13 6 0 -1.743278 0.721847 -0.173042 14 1 0 -2.509092 1.179177 -0.825724 15 1 0 -0.134915 -1.105594 1.194418 16 1 0 -0.139196 1.105433 1.194807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.660498 0.000000 3 C 4.169690 3.005903 0.000000 4 C 1.326057 4.169375 3.660431 0.000000 5 H 1.097724 4.472954 5.250781 2.131029 0.000000 6 H 1.099487 2.679938 3.836781 2.129319 1.849833 7 H 2.131029 5.250434 4.472703 1.097724 2.515944 8 H 2.129319 3.836208 2.679654 1.099488 3.119405 9 H 4.859044 4.101904 1.097711 4.088730 5.932302 10 H 4.089021 1.097711 4.101905 4.858974 4.703166 11 C 4.281471 1.335217 2.477935 4.500220 5.230684 12 H 5.089678 2.114881 3.404069 5.389117 5.980840 13 C 4.500231 2.477934 1.335217 4.281186 5.568255 14 H 5.388753 3.404067 2.114881 5.089094 6.459043 15 H 3.124939 1.098051 2.802114 3.563056 3.929664 16 H 3.564025 2.802120 1.098050 3.125460 4.583754 6 7 8 9 10 6 H 0.000000 7 H 3.119404 0.000000 8 H 2.507527 1.849835 0.000000 9 H 4.705779 4.702638 3.018390 0.000000 10 H 3.018813 5.932231 4.705430 5.196658 0.000000 11 C 3.395516 5.568191 3.893842 3.474261 2.130120 12 H 4.143803 6.459393 4.806711 4.287090 2.465496 13 C 3.894073 5.230291 3.395065 2.130120 3.474260 14 H 4.806557 5.980141 4.143157 2.465494 4.287088 15 H 2.330161 4.582754 3.312159 3.862340 1.851412 16 H 3.313355 3.929951 2.330370 1.851411 3.862346 11 12 13 14 15 11 C 0.000000 12 H 1.105267 0.000000 13 C 1.449600 2.157038 0.000000 14 H 2.157038 2.366996 1.105267 0.000000 15 H 2.142714 3.115186 2.792189 3.864954 0.000000 16 H 2.792193 3.864958 2.142714 3.115186 2.211031 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): 4.3648437 1.6470711 1.2752434 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 129.6345474028 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) = 0.746290569421E-01 A.U. after 9 cycles Convg = 0.9645D-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 0.000144939 0.000197503 -0.000015797 2 6 -0.000097354 -0.000003423 0.000033297 3 6 -0.000097355 0.000003073 0.000033368 4 6 0.000145262 -0.000197042 -0.000015603 5 1 0.000269476 -0.000115904 -0.000056159 6 1 -0.000235346 -0.000111074 0.000051858 7 1 0.000268937 0.000116899 -0.000056071 8 1 -0.000235852 0.000110181 0.000051946 9 1 -0.000008777 0.000000253 0.000002544 10 1 -0.000008830 -0.000000275 0.000002588 11 6 -0.000058854 0.000002794 -0.000018858 12 1 -0.000004238 -0.000001030 -0.000008457 13 6 -0.000058479 -0.000002933 -0.000019215 14 1 -0.000004108 0.000001013 -0.000008558 15 1 -0.000009665 0.000001406 0.000011516 16 1 -0.000009755 -0.000001439 0.000011603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269476 RMS 0.000098878 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005997 Magnitude of corrector gradient = 0.0002613366 Magnitude of analytic gradient = 0.0006850462 Magnitude of difference = 0.0006178697 Angle between gradients (degrees)= 64.2026 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 2.533750 -0.658811 -0.365677 2 6 0 -0.910673 -1.504422 0.528561 3 6 0 -0.915847 1.501481 0.528330 4 6 0 2.531392 0.667240 -0.365489 5 1 0 3.457788 -1.252079 -0.395587 6 1 0 1.607109 -1.251270 -0.336417 7 1 0 3.453314 1.263800 -0.395230 8 1 0 1.602647 1.256390 -0.336057 9 1 0 -0.969839 2.596761 0.479199 10 1 0 -0.961183 -2.599891 0.479941 11 6 0 -1.740134 -0.727750 -0.172575 12 1 0 -2.504899 -1.187815 -0.824579 13 6 0 -1.742448 0.721849 -0.172900 14 1 0 -2.508352 1.179177 -0.825492 15 1 0 -0.133976 -1.105567 1.194450 16 1 0 -0.138244 1.105410 1.194821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.657700 0.000000 3 C 4.167233 3.005908 0.000000 4 C 1.326054 4.166924 3.657639 0.000000 5 H 1.098503 4.472268 5.250181 2.131409 0.000000 6 H 1.100240 2.674229 3.832850 2.129748 1.851625 7 H 2.131409 5.249840 4.472027 1.098502 2.515883 8 H 2.129748 3.832287 2.673957 1.100242 3.120499 9 H 4.856717 4.101907 1.097710 4.085971 5.931501 10 H 4.086248 1.097710 4.101908 4.856643 4.702176 11 C 4.278800 1.335222 2.477940 4.497682 5.229059 12 H 5.087084 2.114896 3.404080 5.386671 5.978445 13 C 4.497695 2.477939 1.335222 4.278526 5.566726 14 H 5.386318 3.404078 2.114896 5.086521 6.456830 15 H 3.122555 1.098067 2.802096 3.560961 3.930707 16 H 3.561907 2.802101 1.098067 3.123062 4.584605 6 7 8 9 10 6 H 0.000000 7 H 3.120498 0.000000 8 H 2.507664 1.851628 0.000000 9 H 4.702471 4.701669 3.013124 0.000000 10 H 3.013527 5.931426 4.702125 5.196659 0.000000 11 C 3.391895 5.566664 3.890722 3.474268 2.130130 12 H 4.141370 6.457171 4.804657 4.287104 2.465520 13 C 3.890947 5.228679 3.391462 2.130130 3.474267 14 H 4.804507 5.977771 4.140751 2.465519 4.287102 15 H 2.322964 4.583626 3.307137 3.862316 1.851431 16 H 3.308306 3.930984 2.323163 1.851430 3.862323 11 12 13 14 15 11 C 0.000000 12 H 1.105276 0.000000 13 C 1.449601 2.157043 0.000000 14 H 2.157042 2.366995 1.105276 0.000000 15 H 2.142720 3.115208 2.792182 3.864956 0.000000 16 H 2.792185 3.864960 2.142720 3.115208 2.210981 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): 4.3651441 1.6491704 1.2764744 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 129.6514813712 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) = 0.746287787797E-01 A.U. after 9 cycles Convg = 0.9356D-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 0.000177411 -0.000203937 -0.000030344 2 6 -0.000118829 0.000002387 0.000053964 3 6 -0.000118809 -0.000002749 0.000054064 4 6 0.000176109 0.000204484 -0.000029991 5 1 -0.000245849 0.000120145 -0.000033616 6 1 0.000266534 0.000114829 0.000029680 7 1 -0.000245432 -0.000120931 -0.000033614 8 1 0.000266914 -0.000113973 0.000029684 9 1 -0.000009173 -0.000000290 0.000004117 10 1 -0.000009227 0.000000251 0.000004168 11 6 -0.000054603 -0.000001241 -0.000025112 12 1 0.000002052 0.000000524 -0.000007001 13 6 -0.000054247 0.000001064 -0.000025489 14 1 0.000002134 -0.000000498 -0.000007147 15 1 -0.000017460 -0.000000894 0.000008259 16 1 -0.000017525 0.000000830 0.000008378 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266914 RMS 0.000103309 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000010512 Magnitude of corrector gradient = 0.0003589265 Magnitude of analytic gradient = 0.0007157429 Magnitude of difference = 0.0006381258 Angle between gradients (degrees)= 62.9184 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 2.534763 -0.658811 -0.365822 2 6 0 -0.911378 -1.504421 0.528851 3 6 0 -0.916552 1.501477 0.528620 4 6 0 2.532402 0.667244 -0.365632 5 1 0 3.458210 -1.252093 -0.391490 6 1 0 1.608649 -1.251219 -0.340663 7 1 0 3.453732 1.263817 -0.391130 8 1 0 1.604182 1.256342 -0.340300 9 1 0 -0.970644 2.596758 0.479600 10 1 0 -0.961993 -2.599891 0.480347 11 6 0 -1.740460 -0.727750 -0.172737 12 1 0 -2.504957 -1.187816 -0.825053 13 6 0 -1.742772 0.721848 -0.173065 14 1 0 -2.508400 1.179179 -0.825977 15 1 0 -0.134818 -1.105583 1.194897 16 1 0 -0.139094 1.105422 1.195277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.659423 0.000000 3 C 4.168747 3.005903 0.000000 4 C 1.326057 4.168434 3.659360 0.000000 5 H 1.097906 4.472583 5.250457 2.131113 0.000000 6 H 1.099667 2.677816 3.835313 2.129423 1.850260 7 H 2.131113 5.250113 4.472338 1.097906 2.515914 8 H 2.129423 3.834746 2.677539 1.099668 3.119661 9 H 4.858122 4.101903 1.097711 4.087637 5.931881 10 H 4.087920 1.097711 4.101904 4.858049 4.702643 11 C 4.280136 1.335223 2.477939 4.498952 5.229623 12 H 5.088173 2.114897 3.404079 5.387698 5.979253 13 C 4.498964 2.477938 1.335223 4.279857 5.567258 14 H 5.387340 3.404077 2.114896 5.087600 6.457576 15 H 3.124438 1.098060 2.802106 3.562615 3.930387 16 H 3.563574 2.802112 1.098059 3.124952 4.584354 6 7 8 9 10 6 H 0.000000 7 H 3.119660 0.000000 8 H 2.507564 1.850263 0.000000 9 H 4.704520 4.702128 3.016403 0.000000 10 H 3.016815 5.931807 4.704173 5.196656 0.000000 11 C 3.393928 5.567195 3.892471 3.474265 2.130127 12 H 4.142512 6.457922 4.805613 4.287101 2.465514 13 C 3.892698 5.229238 3.393487 2.130127 3.474264 14 H 4.805460 5.978567 4.141880 2.465513 4.287099 15 H 2.327838 4.583364 3.310534 3.862329 1.851420 16 H 3.311717 3.930671 2.328043 1.851419 3.862335 11 12 13 14 15 11 C 0.000000 12 H 1.105274 0.000000 13 C 1.449600 2.157042 0.000000 14 H 2.157042 2.366997 1.105274 0.000000 15 H 2.142725 3.115208 2.792193 3.864965 0.000000 16 H 2.792196 3.864969 2.142726 3.115208 2.211009 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): 4.3646102 1.6480085 1.2758256 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 129.6421218508 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) = 0.746285046474E-01 A.U. after 9 cycles Convg = 0.5317D-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 0.000152980 0.000103570 -0.000020102 2 6 -0.000107683 0.000002376 0.000038447 3 6 -0.000107672 -0.000002775 0.000038523 4 6 0.000152950 -0.000103087 -0.000019877 5 1 0.000148138 -0.000061239 -0.000051098 6 1 -0.000115486 -0.000057546 0.000046223 7 1 0.000147816 0.000061817 -0.000051030 8 1 -0.000115783 0.000057066 0.000046289 9 1 -0.000009311 -0.000000099 0.000003366 10 1 -0.000009364 0.000000070 0.000003403 11 6 -0.000054467 -0.000001958 -0.000019252 12 1 0.000000170 0.000000273 -0.000005861 13 6 -0.000054088 0.000001855 -0.000019619 14 1 0.000000321 -0.000000287 -0.000005936 15 1 -0.000014203 0.000000082 0.000008236 16 1 -0.000014320 -0.000000118 0.000008290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152980 RMS 0.000064023 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000005648 Magnitude of corrector gradient = 0.0002898959 Magnitude of analytic gradient = 0.0004435657 Magnitude of difference = 0.0003243040 Angle between gradients (degrees)= 46.9318 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 2.534198 -0.658811 -0.365654 2 6 0 -0.910917 -1.504423 0.528559 3 6 0 -0.916092 1.501481 0.528328 4 6 0 2.531839 0.667242 -0.365464 5 1 0 3.457982 -1.252079 -0.393946 6 1 0 1.607799 -1.251257 -0.337969 7 1 0 3.453505 1.263802 -0.393587 8 1 0 1.603335 1.256378 -0.337606 9 1 0 -0.970139 2.596761 0.479253 10 1 0 -0.961486 -2.599892 0.479999 11 6 0 -1.740353 -0.727750 -0.172601 12 1 0 -2.505129 -1.187814 -0.824584 13 6 0 -1.742665 0.721849 -0.172927 14 1 0 -2.508575 1.179176 -0.825505 15 1 0 -0.134161 -1.105576 1.194370 16 1 0 -0.138434 1.105417 1.194748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.658346 0.000000 3 C 4.167801 3.005909 0.000000 4 C 1.326055 4.167490 3.658284 0.000000 5 H 1.098246 4.472357 5.250258 2.131278 0.000000 6 H 1.099988 2.675611 3.833805 2.129611 1.851030 7 H 2.131278 5.249915 4.472113 1.098246 2.515885 8 H 2.129611 3.833240 2.675337 1.099990 3.120136 9 H 4.857262 4.101908 1.097710 4.086617 5.931636 10 H 4.086898 1.097710 4.101909 4.857190 4.702348 11 C 4.279463 1.335218 2.477938 4.498313 5.229397 12 H 5.087758 2.114887 3.404074 5.387306 5.978986 13 C 4.498324 2.477937 1.335219 4.279186 5.567043 14 H 5.386949 3.404072 2.114887 5.087188 6.457325 15 H 3.123046 1.098060 2.802102 3.561393 3.930357 16 H 3.562347 2.802108 1.098059 3.123558 4.584315 6 7 8 9 10 6 H 0.000000 7 H 3.120136 0.000000 8 H 2.507639 1.851032 0.000000 9 H 4.703282 4.701835 3.014407 0.000000 10 H 3.014816 5.931562 4.702936 5.196661 0.000000 11 C 3.392864 5.566980 3.891559 3.474265 2.130125 12 H 4.142100 6.457669 4.805278 4.287097 2.465509 13 C 3.891785 5.229014 3.392426 2.130125 3.474264 14 H 4.805126 5.978303 4.141474 2.465507 4.287095 15 H 2.324588 4.583329 3.308273 3.862324 1.851426 16 H 3.309451 3.930638 2.324791 1.851424 3.862331 11 12 13 14 15 11 C 0.000000 12 H 1.105271 0.000000 13 C 1.449601 2.157040 0.000000 14 H 2.157039 2.366993 1.105271 0.000000 15 H 2.142712 3.115194 2.792180 3.864949 0.000000 16 H 2.792183 3.864952 2.142712 3.115193 2.210997 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): 4.3651315 1.6486700 1.2761755 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 129.6478745994 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) = 0.746283779415E-01 A.U. after 9 cycles Convg = 0.3452D-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 0.000169919 -0.000070693 -0.000027097 2 6 -0.000113751 -0.000001187 0.000050547 3 6 -0.000113744 0.000000828 0.000050637 4 6 0.000169133 0.000071220 -0.000026787 5 1 -0.000075875 0.000041972 -0.000040957 6 1 0.000099755 0.000039729 0.000036988 7 1 -0.000075763 -0.000042161 -0.000040929 8 1 0.000099853 -0.000039463 0.000037018 9 1 -0.000008799 -0.000000013 0.000003570 10 1 -0.000008850 -0.000000018 0.000003618 11 6 -0.000056698 0.000001571 -0.000025024 12 1 -0.000000818 -0.000000366 -0.000008490 13 6 -0.000056324 -0.000001744 -0.000025402 14 1 -0.000000731 0.000000377 -0.000008623 15 1 -0.000013621 0.000000194 0.000010409 16 1 -0.000013684 -0.000000246 0.000010520 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169919 RMS 0.000056415 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000001887 Magnitude of corrector gradient = 0.0003359120 Magnitude of analytic gradient = 0.0003908560 Magnitude of difference = 0.0002224551 Angle between gradients (degrees)= 34.6098 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 = 0.24796 NET REACTION COORDINATE UP TO THIS POINT = 15.21022 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 6 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001212 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 1.468054 -0.696061 -0.242144 2 6 0 -0.337892 -1.409989 0.511909 3 6 0 -0.343197 1.409169 0.511908 4 6 0 1.465894 0.700723 -0.242167 5 1 0 2.040863 -1.234720 0.528482 6 1 0 1.340821 -1.236166 -1.192356 7 1 0 2.036255 1.241205 0.528909 8 1 0 1.336751 1.240559 -1.192199 9 1 0 -0.245848 2.495115 0.371411 10 1 0 -0.237144 -2.495685 0.371727 11 6 0 -1.229081 -0.695893 -0.284803 12 1 0 -1.820649 -1.228745 -1.046325 13 6 0 -1.231492 0.691722 -0.285094 14 1 0 -1.824366 1.222165 -1.047280 15 1 0 -0.074751 -1.051149 1.519752 16 1 0 -0.078725 1.051343 1.519739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.083202 0.000000 3 C 2.877711 2.819163 0.000000 4 C 1.396786 2.877044 2.084068 0.000000 5 H 1.100967 2.385260 3.560080 2.161118 0.000000 6 H 1.100365 2.398502 3.569065 2.161027 1.857779 7 H 2.161105 3.558889 2.385433 1.100904 2.475929 8 H 2.161097 3.568447 2.398882 1.100300 3.095727 9 H 3.673896 3.908714 1.099315 2.554678 4.377829 10 H 2.554053 1.099335 3.908809 3.673449 2.608432 11 C 2.697472 1.392444 2.418848 3.035662 3.412374 12 H 3.427248 2.158591 3.401403 3.894982 4.170291 13 C 3.035678 2.418868 1.392484 2.697743 3.883477 14 H 3.894595 3.401310 2.158680 3.427233 4.843481 15 H 2.368674 1.101706 2.672262 2.923526 2.343530 16 H 2.924069 2.672272 1.101685 2.369197 3.271288 6 7 8 9 10 6 H 0.000000 7 H 3.095762 0.000000 8 H 2.476728 1.857826 0.000000 9 H 4.345726 2.608656 2.554096 0.000000 10 H 2.553961 4.376916 4.345403 4.990808 0.000000 11 C 2.778478 3.882897 3.340166 3.402925 2.157364 12 H 3.164849 4.843317 4.010974 4.284519 2.474571 13 C 3.340160 3.412140 2.778477 2.157480 3.402897 14 H 4.010342 4.170027 3.164491 2.474834 4.284305 15 H 3.064899 3.270015 3.820856 3.731481 1.852301 16 H 3.821421 2.343273 3.064960 1.852313 3.731546 11 12 13 14 15 11 C 0.000000 12 H 1.101726 0.000000 13 C 1.387617 2.148201 0.000000 14 H 2.148182 2.450913 1.101725 0.000000 15 H 2.171429 3.108771 2.762810 3.849515 0.000000 16 H 2.762702 3.849387 2.171548 3.109024 2.102496 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): 4.3905227 3.8938647 2.4707558 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 142.3014400121 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) = 0.110482956053 A.U. after 16 cycles Convg = 0.3768D-08 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.58D-01 Max=4.02D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.71D-02 Max=2.69D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.99D-03 Max=2.95D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.77D-04 Max=9.67D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.66D-04 Max=2.03D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.10D-05 Max=9.37D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.51D-06 Max=1.06D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.16D-07 Max=1.27D-06 LinEq1: Iter= 8 NonCon= 11 RMS=3.63D-08 Max=3.92D-07 LinEq1: Iter= 9 NonCon= 0 RMS=6.89D-09 Max=7.45D-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 -0.012890993 -0.007031169 0.005249426 2 6 0.014365230 0.003719270 -0.003146315 3 6 0.014346880 -0.003718013 -0.003241530 4 6 -0.012962958 0.006961709 0.005300872 5 1 0.000739225 0.000395711 -0.000535044 6 1 0.000885253 0.000399851 -0.000130766 7 1 0.000776192 -0.000374837 -0.000531289 8 1 0.000886014 -0.000385196 -0.000150094 9 1 0.000197323 -0.000190423 -0.000140666 10 1 0.000206214 0.000191113 -0.000140054 11 6 -0.001711499 0.004245058 -0.002181166 12 1 -0.000468540 -0.000164889 0.000560446 13 6 -0.001623407 -0.004211552 -0.002101799 14 1 -0.000484673 0.000170889 0.000582053 15 1 -0.001125022 -0.000451965 0.000305877 16 1 -0.001135239 0.000444443 0.000300049 ------------------------------------------------------------------- Cartesian Forces: Max 0.014365230 RMS 0.004580203 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 0.24947 # 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 1.453075 -0.703723 -0.236002 2 6 0 -0.321413 -1.405770 0.507929 3 6 0 -0.326690 1.404986 0.507869 4 6 0 1.450854 0.708337 -0.235987 5 1 0 2.052690 -1.230710 0.522933 6 1 0 1.352684 -1.232138 -1.196516 7 1 0 2.048298 1.237286 0.523267 8 1 0 1.348631 1.236584 -1.196373 9 1 0 -0.243327 2.492901 0.369401 10 1 0 -0.234557 -2.493465 0.369733 11 6 0 -1.230970 -0.691050 -0.287243 12 1 0 -1.827698 -1.231493 -1.038944 13 6 0 -1.233343 0.686880 -0.287489 14 1 0 -1.831604 1.224966 -1.039672 15 1 0 -0.089340 -1.056185 1.527211 16 1 0 -0.093362 1.056300 1.527152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.048197 0.000000 3 C 2.857894 2.810761 0.000000 4 C 1.412062 2.857235 2.048976 0.000000 5 H 1.101470 2.380596 3.550854 2.167503 0.000000 6 H 1.100858 2.395387 3.560849 2.167418 1.856479 7 H 2.167555 3.549861 2.380950 1.101450 2.468000 8 H 2.167490 3.560298 2.395725 1.100834 3.088568 9 H 3.669154 3.901912 1.099855 2.534050 4.377276 10 H 2.533416 1.099874 3.901985 3.668657 2.617159 11 C 2.684564 1.403715 2.417291 3.025408 3.424915 12 H 3.418586 2.166122 3.405389 3.893146 4.182927 13 C 3.025437 2.417331 1.403671 2.684777 3.889980 14 H 3.892922 3.405366 2.166116 3.418676 4.853846 15 H 2.369007 1.102273 2.674463 2.931655 2.372198 16 H 2.932210 2.674437 1.102253 2.369459 3.293085 6 7 8 9 10 6 H 0.000000 7 H 3.088623 0.000000 8 H 2.468726 1.856528 0.000000 9 H 4.344567 2.617592 2.562091 0.000000 10 H 2.561916 4.376472 4.344242 4.986374 0.000000 11 C 2.791921 3.889602 3.346137 3.397670 2.161748 12 H 3.184283 4.853732 4.025575 4.285414 2.472861 13 C 3.346116 3.424827 2.791923 2.161793 3.397662 14 H 4.025128 4.182890 3.184114 2.473007 4.285290 15 H 3.086921 3.292022 3.839591 3.736341 1.851113 16 H 3.840099 2.372181 3.086978 1.851134 3.736360 11 12 13 14 15 11 C 0.000000 12 H 1.101462 0.000000 13 C 1.377932 2.144317 0.000000 14 H 2.144302 2.456462 1.101468 0.000000 15 H 2.174601 3.104477 2.764083 3.850717 0.000000 16 H 2.763949 3.850554 2.174615 3.104596 2.112489 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): 4.4024408 3.9272262 2.4855714 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 142.3880362241 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) = 0.106909777470 A.U. after 13 cycles Convg = 0.4170D-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=3.91D+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=5.66D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=1.45D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.62D-05 Max=1.01D-04 LinEq1: Iter= 6 NonCon= 51 RMS=2.25D-06 Max=1.29D-05 LinEq1: Iter= 7 NonCon= 51 RMS=1.87D-07 Max=8.80D-07 LinEq1: Iter= 8 NonCon= 7 RMS=2.89D-08 Max=2.80D-07 LinEq1: Iter= 9 NonCon= 0 RMS=5.10D-09 Max=5.07D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 61.06 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 -0.026002093 -0.012906672 0.010761679 2 6 0.028452578 0.007600240 -0.007071913 3 6 0.028489501 -0.007508092 -0.007090528 4 6 -0.026048329 0.012825476 0.010773655 5 1 0.001514056 0.000712283 -0.000931390 6 1 0.001631856 0.000697526 -0.000361456 7 1 0.001521892 -0.000707159 -0.000936687 8 1 0.001635086 -0.000692204 -0.000361366 9 1 0.000415013 -0.000379704 -0.000313650 10 1 0.000415533 0.000380824 -0.000312408 11 6 -0.002908369 0.007090206 -0.003991162 12 1 -0.001025913 -0.000400897 0.001149866 13 6 -0.002890016 -0.007103488 -0.003969104 14 1 -0.001037271 0.000399677 0.001161970 15 1 -0.002080906 -0.000790518 0.000747319 16 1 -0.002082618 0.000782502 0.000745173 ------------------------------------------------------------------- Cartesian Forces: Max 0.028489501 RMS 0.009052309 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 0.49886 # 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 1.437811 -0.711069 -0.229647 2 6 0 -0.304812 -1.401358 0.503613 3 6 0 -0.310069 1.400629 0.503547 4 6 0 1.435565 0.715635 -0.229629 5 1 0 2.063560 -1.226194 0.517308 6 1 0 1.363512 -1.227700 -1.199751 7 1 0 2.059214 1.232814 0.517625 8 1 0 1.359480 1.232182 -1.199611 9 1 0 -0.240322 2.490443 0.367125 10 1 0 -0.231555 -2.490997 0.367466 11 6 0 -1.232594 -0.687008 -0.289543 12 1 0 -1.835199 -1.234527 -1.030899 13 6 0 -1.234957 0.682830 -0.289779 14 1 0 -1.839176 1.227990 -1.031566 15 1 0 -0.103146 -1.061186 1.533350 16 1 0 -0.107178 1.061250 1.533282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.012686 0.000000 3 C 2.837591 2.801992 0.000000 4 C 1.426705 2.836938 2.013456 0.000000 5 H 1.102206 2.374880 3.540410 2.173245 0.000000 6 H 1.101603 2.390588 3.551086 2.173219 1.854281 7 H 2.173301 3.539447 2.375260 1.102180 2.459013 8 H 2.173290 3.550546 2.390924 1.101578 3.080122 9 H 3.663597 3.894728 1.100531 2.512898 4.375365 10 H 2.512264 1.100552 3.894796 3.663100 2.624830 11 C 2.671184 1.414274 2.416252 3.014974 3.436038 12 H 3.410074 2.173625 3.409486 3.891409 4.194918 13 C 3.015005 2.416295 1.414221 2.671401 3.895635 14 H 3.891229 3.409475 2.173603 3.410212 4.863474 15 H 2.367549 1.103062 2.676536 2.938166 2.398788 16 H 2.938711 2.676512 1.103039 2.367987 3.313112 6 7 8 9 10 6 H 0.000000 7 H 3.080181 0.000000 8 H 2.459886 1.854327 0.000000 9 H 4.341885 2.625289 2.568511 0.000000 10 H 2.568331 4.374580 4.341565 4.981448 0.000000 11 C 2.803674 3.895284 3.351173 3.392935 2.165205 12 H 3.203172 4.863348 4.039690 4.286432 2.470995 13 C 3.351151 3.435978 2.803691 2.165245 3.392928 14 H 4.039295 4.194933 3.203070 2.471125 4.286327 15 H 3.106228 3.312089 3.855890 3.740717 1.849361 16 H 3.856383 2.398801 3.106285 1.849389 3.740730 11 12 13 14 15 11 C 0.000000 12 H 1.101144 0.000000 13 C 1.369840 2.141449 0.000000 14 H 2.141438 2.462520 1.101149 0.000000 15 H 2.176833 3.099263 2.765210 3.851354 0.000000 16 H 2.765079 3.851191 2.176841 3.099365 2.122440 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): 4.4154533 3.9625358 2.5007298 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 142.4920392834 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) = 0.101246710553 A.U. after 13 cycles Convg = 0.1822D-08 -V/T = 1.0047 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.40D-01 Max=3.70D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.20D-02 Max=2.53D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.44D-03 Max=2.17D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.54D-04 Max=4.00D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.50D-05 Max=8.20D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.14D-05 Max=1.20D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.54D-06 Max=8.56D-06 LinEq1: Iter= 7 NonCon= 39 RMS=1.49D-07 Max=8.35D-07 LinEq1: Iter= 8 NonCon= 3 RMS=2.28D-08 Max=1.84D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.82D-09 Max=3.20D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.01 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 -0.036722479 -0.016890491 0.015429186 2 6 0.039597485 0.011008042 -0.010773069 3 6 0.039640983 -0.010874662 -0.010778275 4 6 -0.036770829 0.016772345 0.015428245 5 1 0.001940087 0.001019586 -0.001217912 6 1 0.002026418 0.000994924 -0.000413264 7 1 0.001948361 -0.001012007 -0.001219670 8 1 0.002031909 -0.000988252 -0.000414259 9 1 0.000664082 -0.000548867 -0.000487528 10 1 0.000662254 0.000551076 -0.000486083 11 6 -0.003321683 0.008223923 -0.005164457 12 1 -0.001515590 -0.000615099 0.001708317 13 6 -0.003307712 -0.008242482 -0.005145415 14 1 -0.001527545 0.000611732 0.001717203 15 1 -0.002671943 -0.001044283 0.000908958 16 1 -0.002673800 0.001034515 0.000908025 ------------------------------------------------------------------- Cartesian Forces: Max 0.039640983 RMS 0.012599189 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 0.74826 # 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 1.422226 -0.717926 -0.223059 2 6 0 -0.288148 -1.396665 0.498859 3 6 0 -0.293388 1.395992 0.498793 4 6 0 1.419963 0.722442 -0.223043 5 1 0 2.073062 -1.221261 0.511807 6 1 0 1.372954 -1.222858 -1.201986 7 1 0 2.068754 1.227918 0.512119 8 1 0 1.368950 1.227371 -1.201853 9 1 0 -0.236690 2.487683 0.364509 10 1 0 -0.227935 -2.488226 0.364857 11 6 0 -1.233850 -0.683765 -0.291643 12 1 0 -1.843039 -1.237797 -1.022173 13 6 0 -1.236208 0.679579 -0.291871 14 1 0 -1.847071 1.231241 -1.022804 15 1 0 -0.115798 -1.066060 1.538086 16 1 0 -0.119839 1.066079 1.538015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.976672 0.000000 3 C 2.816567 2.792662 0.000000 4 C 1.440370 2.815919 1.977444 0.000000 5 H 1.103160 2.367752 3.528494 2.178193 0.000000 6 H 1.102580 2.383767 3.539452 2.178241 1.851281 7 H 2.178255 3.527549 2.368151 1.103132 2.449183 8 H 2.178315 3.538921 2.384113 1.102554 3.070538 9 H 3.656934 3.887011 1.101379 2.491143 4.371832 10 H 2.490510 1.101402 3.887077 3.656443 2.630852 11 C 2.657181 1.423893 2.415501 3.004138 3.445301 12 H 3.401589 2.180931 3.413444 3.889515 4.205855 13 C 3.004169 2.415546 1.423836 2.657408 3.900047 14 H 3.889364 3.413443 2.180902 3.401765 4.872089 15 H 2.363968 1.104082 2.678315 2.942597 2.422488 16 H 2.943131 2.678298 1.104058 2.364403 3.330743 6 7 8 9 10 6 H 0.000000 7 H 3.070603 0.000000 8 H 2.450233 1.851330 0.000000 9 H 4.337393 2.631324 2.572927 0.000000 10 H 2.572741 4.371063 4.337082 4.975916 0.000000 11 C 2.813320 3.899713 3.354921 3.388649 2.167703 12 H 3.221050 4.871954 4.052927 4.287476 2.469004 13 C 3.354892 3.445265 2.813360 2.167743 3.388642 14 H 4.052564 4.205911 3.221004 2.469132 4.287382 15 H 3.122333 3.329747 3.869311 3.744461 1.847051 16 H 3.869789 2.422519 3.122400 1.847086 3.744471 11 12 13 14 15 11 C 0.000000 12 H 1.100790 0.000000 13 C 1.363346 2.139607 0.000000 14 H 2.139600 2.469042 1.100794 0.000000 15 H 2.178095 3.093183 2.766102 3.851371 0.000000 16 H 2.765975 3.851211 2.178106 3.093283 2.132143 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): 4.4303264 4.0005078 2.5165879 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 142.6197367285 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) = 0.940342401649E-01 A.U. after 12 cycles Convg = 0.7561D-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=9.88D-06 Max=9.52D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.24D-06 Max=8.13D-06 LinEq1: Iter= 7 NonCon= 25 RMS=1.35D-07 Max=8.17D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.83D-08 Max=1.16D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.91D-09 Max=1.97D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 58.63 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.044813638 -0.018809273 0.019112079 2 6 0.047519645 0.013890049 -0.014154914 3 6 0.047568360 -0.013729329 -0.014152718 4 6 -0.044860998 0.018664398 0.019103870 5 1 0.001997433 0.001282096 -0.001370788 6 1 0.002064141 0.001252442 -0.000300178 7 1 0.002006026 -0.001274234 -0.001371710 8 1 0.002071597 -0.001245830 -0.000301759 9 1 0.000953093 -0.000716188 -0.000667593 10 1 0.000949759 0.000719274 -0.000666087 11 6 -0.002964998 0.007899862 -0.005635984 12 1 -0.001882659 -0.000792108 0.002193693 13 6 -0.002955974 -0.007917938 -0.005617578 14 1 -0.001894765 0.000786948 0.002201178 15 1 -0.002877127 -0.001182819 0.000814364 16 1 -0.002879894 0.001172651 0.000814125 ------------------------------------------------------------------- Cartesian Forces: Max 0.047568360 RMS 0.015159838 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 0.99765 # 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 1.406355 -0.724249 -0.216249 2 6 0 -0.271475 -1.391695 0.493655 3 6 0 -0.276697 1.391078 0.493591 4 6 0 1.404076 0.728713 -0.216237 5 1 0 2.080939 -1.216008 0.506610 6 1 0 1.380769 -1.217696 -1.203195 7 1 0 2.076665 1.222696 0.506919 8 1 0 1.376798 1.222233 -1.203069 9 1 0 -0.232340 2.484616 0.361521 10 1 0 -0.223600 -2.485145 0.361875 11 6 0 -1.234721 -0.681231 -0.293525 12 1 0 -1.851063 -1.241265 -1.012816 13 6 0 -1.237077 0.677040 -0.293748 14 1 0 -1.855143 1.234686 -1.013420 15 1 0 -0.127018 -1.070682 1.541385 16 1 0 -0.131072 1.070662 1.541313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.940248 0.000000 3 C 2.794843 2.782778 0.000000 4 C 1.452964 2.794199 1.941026 0.000000 5 H 1.104271 2.359001 3.515041 2.182336 0.000000 6 H 1.103724 2.374761 3.525901 2.182461 1.847613 7 H 2.182403 3.514111 2.359416 1.104241 2.438708 8 H 2.182540 3.525379 2.375122 1.103695 3.060038 9 H 3.649103 3.878760 1.102377 2.468776 4.366569 10 H 2.468144 1.102403 3.878824 3.648620 2.634873 11 C 2.642556 1.432569 2.414918 2.992853 3.452507 12 H 3.393022 2.187963 3.417180 3.887324 4.215439 13 C 2.992883 2.414964 1.432509 2.642796 3.903003 14 H 3.887194 3.417186 2.187929 3.393232 4.879461 15 H 2.358077 1.105285 2.679652 2.944708 2.442735 16 H 2.945235 2.679645 1.105259 2.358515 3.345514 6 7 8 9 10 6 H 0.000000 7 H 3.060110 0.000000 8 H 2.439932 1.847667 0.000000 9 H 4.331001 2.635353 2.575048 0.000000 10 H 2.574854 4.365815 4.330701 4.969769 0.000000 11 C 2.820653 3.902682 3.357153 3.384737 2.169336 12 H 3.237520 4.879318 4.064985 4.288503 2.466910 13 C 3.357117 3.452491 2.820716 2.169379 3.384729 14 H 4.064643 4.215530 3.237525 2.467039 4.288416 15 H 3.134925 3.344536 3.879555 3.747441 1.844256 16 H 3.880022 2.442783 3.135008 1.844297 3.747452 11 12 13 14 15 11 C 0.000000 12 H 1.100406 0.000000 13 C 1.358273 2.138675 0.000000 14 H 2.138671 2.475954 1.100411 0.000000 15 H 2.178433 3.086320 2.766672 3.850736 0.000000 16 H 2.766551 3.850578 2.178448 3.086420 2.141347 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): 4.4472892 4.0413637 2.5332599 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 142.7733458989 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) = 0.857365489346E-01 A.U. after 12 cycles Convg = 0.4445D-08 -V/T = 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.08D-01 Max=3.36D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.75D-02 Max=2.21D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.22D-03 Max=2.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.60D-04 Max=2.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.43D-05 Max=6.31D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.24D-06 Max=7.06D-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=1.45D-08 Max=7.39D-08 LinEq1: Iter= 9 NonCon= 0 RMS=2.22D-09 Max=1.46D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 57.16 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050811513 -0.019277299 0.021977929 2 6 0.052953679 0.016286717 -0.017195363 3 6 0.053008492 -0.016108230 -0.017188430 4 6 -0.050856685 0.019113441 0.021965189 5 1 0.001793907 0.001484032 -0.001403194 6 1 0.001849056 0.001454246 -0.000095935 7 1 0.001802941 -0.001476866 -0.001403817 8 1 0.001857978 -0.001448597 -0.000097896 9 1 0.001259850 -0.000871376 -0.000845904 10 1 0.001255366 0.000875371 -0.000844383 11 6 -0.002124714 0.006862892 -0.005620077 12 1 -0.002131213 -0.000931377 0.002602377 13 6 -0.002121789 -0.006878341 -0.005601955 14 1 -0.002143381 0.000924983 0.002608951 15 1 -0.002794224 -0.001224852 0.000571117 16 1 -0.002797750 0.001215255 0.000571392 ------------------------------------------------------------------- Cartesian Forces: Max 0.053008492 RMS 0.016981979 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 1.24704 # 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 1.390249 -0.730038 -0.209244 2 6 0 -0.254841 -1.386477 0.488022 3 6 0 -0.260046 1.385916 0.487960 4 6 0 1.387957 0.734451 -0.209235 5 1 0 2.087073 -1.210543 0.501862 6 1 0 1.386857 -1.212306 -1.203428 7 1 0 2.082831 1.217256 0.502169 8 1 0 1.382919 1.216861 -1.203310 9 1 0 -0.227254 2.481267 0.358156 10 1 0 -0.218532 -2.481780 0.358515 11 6 0 -1.235218 -0.679285 -0.295193 12 1 0 -1.859126 -1.244882 -1.002894 13 6 0 -1.237573 0.675089 -0.295410 14 1 0 -1.863251 1.238279 -1.003477 15 1 0 -0.136652 -1.074965 1.543307 16 1 0 -0.140719 1.074912 1.543237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.903526 0.000000 3 C 2.772512 2.772397 0.000000 4 C 1.464491 2.771874 1.904311 0.000000 5 H 1.105495 2.348554 3.500108 2.185732 0.000000 6 H 1.104987 2.363580 3.510532 2.185928 1.843453 7 H 2.185803 3.499191 2.348983 1.105463 2.427804 8 H 2.186010 3.510018 2.363959 1.104957 3.048891 9 H 3.640156 3.870021 1.103503 2.445855 4.359613 10 H 2.445225 1.103531 3.870084 3.639682 2.636741 11 C 2.627363 1.440376 2.414403 2.981121 3.457621 12 H 3.384285 2.194677 3.420643 3.884739 4.223500 13 C 2.981150 2.414453 1.440314 2.627615 3.904424 14 H 3.884628 3.420656 2.194640 3.384526 4.885471 15 H 2.349858 1.106632 2.680469 2.944456 2.459256 16 H 2.944978 2.680473 1.106604 2.350302 3.357205 6 7 8 9 10 6 H 0.000000 7 H 3.048969 0.000000 8 H 2.429170 1.843512 0.000000 9 H 4.322774 2.637225 2.574792 0.000000 10 H 2.574589 4.358874 4.322487 4.963054 0.000000 11 C 2.825646 3.904114 3.357780 3.381116 2.170247 12 H 3.252334 4.885322 4.075684 4.289481 2.464731 13 C 3.357736 3.457624 2.825735 2.170293 3.381107 14 H 4.075358 4.223621 3.252385 2.464863 4.289401 15 H 3.143961 3.356240 3.886575 3.749610 1.841077 16 H 3.887032 2.459320 3.144064 1.841124 3.749624 11 12 13 14 15 11 C 0.000000 12 H 1.100001 0.000000 13 C 1.354376 2.138493 0.000000 14 H 2.138490 2.483164 1.100006 0.000000 15 H 2.177956 3.078787 2.766875 3.849460 0.000000 16 H 2.766760 3.849305 2.177974 3.078888 2.149881 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): 4.4663807 4.0851096 2.5507674 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 142.9530171618 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) = 0.766762939114E-01 A.U. after 12 cycles Convg = 0.2564D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.99D-01 Max=3.30D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.58D-02 Max=2.11D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.13D-03 Max=2.23D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.66D-04 Max=1.94D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.75D-05 Max=4.74D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.31D-06 Max=5.13D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.06D-06 Max=6.57D-06 LinEq1: Iter= 7 NonCon= 15 RMS=1.24D-07 Max=6.39D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.20D-08 Max=4.65D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.67D-09 Max=1.12D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 55.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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 -0.055240140 -0.018914611 0.024200678 2 6 0.056625944 0.018229547 -0.019865816 3 6 0.056688698 -0.018040524 -0.019856593 4 6 -0.055284236 0.018738090 0.024185829 5 1 0.001439265 0.001626912 -0.001344442 6 1 0.001489232 0.001602860 0.000140832 7 1 0.001448612 -0.001620973 -0.001344988 8 1 0.001499088 -0.001598629 0.000138685 9 1 0.001559470 -0.001005849 -0.001014474 10 1 0.001554062 0.001010692 -0.001012945 11 6 -0.001067155 0.005654579 -0.005333211 12 1 -0.002282503 -0.001037251 0.002943261 13 6 -0.001069979 -0.005666451 -0.005315185 14 1 -0.002294647 0.001030056 0.002949201 15 1 -0.002530862 -0.001201000 0.000264278 16 1 -0.002534848 0.001192553 0.000264892 ------------------------------------------------------------------- Cartesian Forces: Max 0.056688698 RMS 0.018288565 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.49644 # 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 1.373966 -0.735328 -0.202075 2 6 0 -0.238288 -1.381054 0.481998 3 6 0 -0.243473 1.380548 0.481939 4 6 0 1.371661 0.739689 -0.202071 5 1 0 2.091479 -1.204963 0.497657 6 1 0 1.391247 -1.206768 -1.202791 7 1 0 2.087269 1.211695 0.497963 8 1 0 1.387343 1.211336 -1.202680 9 1 0 -0.221476 2.477679 0.354433 10 1 0 -0.212773 -2.478175 0.354797 11 6 0 -1.235370 -0.677798 -0.296661 12 1 0 -1.867116 -1.248608 -0.992472 13 6 0 -1.237727 0.673599 -0.296873 14 1 0 -1.871282 1.241979 -0.993035 15 1 0 -0.144669 -1.078873 1.543979 16 1 0 -0.148749 1.078794 1.543912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.866622 0.000000 3 C 2.749712 2.761606 0.000000 4 C 1.475020 2.749079 1.867412 0.000000 5 H 1.106800 2.336465 3.483836 2.188477 0.000000 6 H 1.106339 2.350377 3.493540 2.188726 1.838980 7 H 2.188551 3.482932 2.336905 1.106766 2.416662 8 H 2.188811 3.493036 2.350773 1.106307 3.037343 9 H 3.630228 3.860877 1.104735 2.422476 4.351107 10 H 2.421851 1.104765 3.860938 3.629764 2.636486 11 C 2.611683 1.447429 2.413890 2.968978 3.460747 12 H 3.375321 2.201065 3.423823 3.881718 4.229996 13 C 2.969007 2.413943 1.447365 2.611946 3.904342 14 H 3.881623 3.423842 2.201025 3.375589 4.890109 15 H 2.339440 1.108098 2.680754 2.941958 2.472053 16 H 2.942477 2.680770 1.108068 2.339892 3.365831 6 7 8 9 10 6 H 0.000000 7 H 3.037428 0.000000 8 H 2.418107 1.839044 0.000000 9 H 4.312884 2.636972 2.572260 0.000000 10 H 2.572049 4.350383 4.312609 4.955862 0.000000 11 C 2.828427 3.904042 3.356832 3.377713 2.170589 12 H 3.265412 4.889954 4.084975 4.290396 2.462482 13 C 3.356780 3.460767 2.828540 2.170638 3.377704 14 H 4.084661 4.230144 3.265506 2.462618 4.290320 15 H 3.149625 3.364878 3.890534 3.750998 1.837617 16 H 3.890984 2.472135 3.149748 1.837669 3.751016 11 12 13 14 15 11 C 0.000000 12 H 1.099581 0.000000 13 C 1.351400 2.138894 0.000000 14 H 2.138893 2.490591 1.099586 0.000000 15 H 2.176798 3.070703 2.766708 3.847596 0.000000 16 H 2.766599 3.847444 2.176820 3.070806 2.157672 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): 4.4874957 4.1315975 2.5690598 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 143.1573496613 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) = 0.670772506247E-01 A.U. after 11 cycles Convg = 0.7857D-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 54.38 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 -0.058410593 -0.018112388 0.025880370 2 6 0.058978235 0.019729657 -0.022128715 3 6 0.059051963 -0.019536285 -0.022119930 4 6 -0.058456874 0.017929009 0.025866014 5 1 0.001014686 0.001719235 -0.001224032 6 1 0.001066790 0.001707379 0.000373906 7 1 0.001024107 -0.001714728 -0.001224595 8 1 0.001077087 -0.001704688 0.000371757 9 1 0.001833011 -0.001114864 -0.001168037 10 1 0.001826831 0.001120402 -0.001166487 11 6 0.000037915 0.004535647 -0.004915484 12 1 -0.002358258 -0.001115114 0.003226153 13 6 0.000030540 -0.004543699 -0.004897428 14 1 -0.002370287 0.001107459 0.003231655 15 1 -0.002170508 -0.001138410 -0.000052954 16 1 -0.002174643 0.001131387 -0.000052195 ------------------------------------------------------------------- Cartesian Forces: Max 0.059051963 RMS 0.019202864 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.74584 # 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 1.357558 -0.740171 -0.194773 2 6 0 -0.221844 -1.375473 0.475632 3 6 0 -0.227007 1.375020 0.475575 4 6 0 1.355240 0.744481 -0.194773 5 1 0 2.094265 -1.199334 0.494039 6 1 0 1.394065 -1.201131 -1.201408 7 1 0 2.090085 1.206079 0.494343 8 1 0 1.390194 1.205706 -1.201305 9 1 0 -0.215071 2.473903 0.350371 10 1 0 -0.206390 -2.474380 0.350741 11 6 0 -1.235215 -0.676659 -0.297950 12 1 0 -1.874966 -1.252415 -0.981585 13 6 0 -1.237574 0.672458 -0.298157 14 1 0 -1.879171 1.245760 -0.982131 15 1 0 -0.151138 -1.082414 1.543562 16 1 0 -0.155232 1.082315 1.543496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.829634 0.000000 3 C 2.726581 2.750497 0.000000 4 C 1.484653 2.725956 1.830424 0.000000 5 H 1.108166 2.322870 3.466402 2.190670 0.000000 6 H 1.107760 2.335384 3.475155 2.190942 1.834346 7 H 2.190745 3.465512 2.323319 1.108130 2.405417 8 H 2.191029 3.474661 2.335794 1.107726 3.025578 9 H 3.619477 3.851419 1.106058 2.398741 4.341238 10 H 2.398124 1.106090 3.851478 3.619024 2.634254 11 C 2.595602 1.453854 2.413340 2.956474 3.462062 12 H 3.366107 2.207133 3.426733 3.878259 4.234983 13 C 2.956504 2.413396 1.453788 2.595874 3.902862 14 H 3.878179 3.426758 2.207093 3.366397 4.893441 15 H 2.327037 1.109664 2.680547 2.937435 2.481331 16 H 2.937952 2.680576 1.109633 2.327495 3.371575 6 7 8 9 10 6 H 0.000000 7 H 3.025670 0.000000 8 H 2.406841 1.834413 0.000000 9 H 4.301536 2.634740 2.567664 0.000000 10 H 2.567447 4.340530 4.301274 4.948291 0.000000 11 C 2.829208 3.902570 3.354418 3.374471 2.170502 12 H 3.276814 4.893280 4.092909 4.291247 2.460169 13 C 3.354359 3.462098 2.829345 2.170554 3.374463 14 H 4.092607 4.235157 3.276949 2.460310 4.291175 15 H 3.152238 3.370629 3.891721 3.751691 1.833969 16 H 3.892165 2.481429 3.152380 1.834025 3.751714 11 12 13 14 15 11 C 0.000000 12 H 1.099151 0.000000 13 C 1.349119 2.139738 0.000000 14 H 2.139738 2.498179 1.099156 0.000000 15 H 2.175092 3.062164 2.766197 3.845207 0.000000 16 H 2.766094 3.845060 2.175117 3.062267 2.164733 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): 4.5104562 4.1806028 2.5880471 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 143.3841800664 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) = 0.571184518888E-01 A.U. after 11 cycles Convg = 0.5075D-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=5.90D-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 -0.060418795 -0.017057043 0.027038984 2 6 0.060179476 0.020765619 -0.023926212 3 6 0.060268316 -0.020574052 -0.023921022 4 6 -0.060472106 0.016872875 0.027028031 5 1 0.000574483 0.001770046 -0.001065340 6 1 0.000637046 0.001776872 0.000582751 7 1 0.000583688 -0.001766948 -0.001065952 8 1 0.000647350 -0.001775615 0.000580782 9 1 0.002067875 -0.001195105 -0.001303677 10 1 0.002061015 0.001201107 -0.001302072 11 6 0.001095455 0.003591039 -0.004443216 12 1 -0.002376032 -0.001169600 0.003458135 13 6 0.001085067 -0.003595422 -0.004425065 14 1 -0.002387838 0.001161757 0.003463361 15 1 -0.001770503 -0.001057188 -0.000350091 16 1 -0.001774497 0.001051658 -0.000349397 ------------------------------------------------------------------- Cartesian Forces: Max 0.060472106 RMS 0.019760903 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.99526 # 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 1.341069 -0.744614 -0.187365 2 6 0 -0.205531 -1.369779 0.468969 3 6 0 -0.210667 1.369377 0.468912 4 6 0 1.338735 0.748874 -0.187366 5 1 0 2.095582 -1.193688 0.491016 6 1 0 1.395480 -1.195411 -1.199405 7 1 0 2.091431 1.200442 0.491318 8 1 0 1.391642 1.199988 -1.199307 9 1 0 -0.208104 2.469984 0.345980 10 1 0 -0.199446 -2.470441 0.346355 11 6 0 -1.234787 -0.675777 -0.299082 12 1 0 -1.882653 -1.256295 -0.970231 13 6 0 -1.237149 0.671576 -0.299284 14 1 0 -1.886897 1.249615 -0.970760 15 1 0 -0.156190 -1.085628 1.542211 16 1 0 -0.160296 1.085513 1.542148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.792645 0.000000 3 C 2.703246 2.739160 0.000000 4 C 1.493490 2.702632 1.793425 0.000000 5 H 1.109576 2.307946 3.447982 2.192389 0.000000 6 H 1.109236 2.318860 3.455594 2.192644 1.829664 7 H 2.192463 3.447109 2.308397 1.109539 2.394133 8 H 2.192729 3.455113 2.319277 1.109201 3.013704 9 H 3.608050 3.841733 1.107454 2.374739 4.330184 10 H 2.374136 1.107488 3.841789 3.607610 2.630243 11 C 2.579196 1.459763 2.412735 2.943659 3.461769 12 H 3.356648 2.212897 3.429405 3.874393 4.238575 13 C 2.943693 2.412795 1.459698 2.579473 3.900113 14 H 3.874328 3.429437 2.212859 3.356955 4.895576 15 H 2.312900 1.111317 2.679923 2.931150 2.487402 16 H 2.931667 2.679966 1.111284 2.313361 3.374703 6 7 8 9 10 6 H 0.000000 7 H 3.013802 0.000000 8 H 2.395402 1.829732 0.000000 9 H 4.288918 2.630726 2.561247 0.000000 10 H 2.561028 4.329493 4.288669 4.940433 0.000000 11 C 2.828233 3.899828 3.350676 3.371349 2.170101 12 H 3.286699 4.895409 4.099611 4.292049 2.457791 13 C 3.350611 3.461820 2.828393 2.170155 3.371342 14 H 4.099321 4.238772 3.286870 2.457937 4.291981 15 H 3.152173 3.373765 3.890469 3.751805 1.830205 16 H 3.890908 2.487514 3.152332 1.830263 3.751835 11 12 13 14 15 11 C 0.000000 12 H 1.098714 0.000000 13 C 1.347355 2.140918 0.000000 14 H 2.140919 2.505914 1.098718 0.000000 15 H 2.172950 3.053223 2.765383 3.842360 0.000000 16 H 2.765286 3.842217 2.172978 3.053324 2.171145 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): 4.5350696 4.2318871 2.6076262 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 143.6312182641 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) = 0.469757839838E-01 A.U. after 11 cycles Convg = 0.4128D-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=3.56D-04 Max=1.88D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.53D-05 Max=4.44D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.14D-06 Max=4.01D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.51D-07 Max=4.97D-06 LinEq1: Iter= 7 NonCon= 3 RMS=1.01D-07 Max=5.18D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.67D-09 Max=3.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 52.03 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 -0.061187432 -0.015796806 0.027634375 2 6 0.060193356 0.021277777 -0.025173572 3 6 0.060302003 -0.021094706 -0.025175465 4 6 -0.061253332 0.015618591 0.027629919 5 1 0.000154053 0.001786034 -0.000884625 6 1 0.000235120 0.001817561 0.000755580 7 1 0.000162708 -0.001784154 -0.000885285 8 1 0.000245036 -0.001817473 0.000753979 9 1 0.002255649 -0.001242851 -0.001419908 10 1 0.002248165 0.001249022 -0.001418204 11 6 0.002052589 0.002823293 -0.003953264 12 1 -0.002348663 -0.001203593 0.003642686 13 6 0.002040864 -0.002824389 -0.003934994 14 1 -0.002360111 0.001195801 0.003647774 15 1 -0.001368210 -0.000971047 -0.000609701 16 1 -0.001371795 0.000966941 -0.000609296 ------------------------------------------------------------------- Cartesian Forces: Max 0.061253332 RMS 0.019935687 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 2.24468 # 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 1.324534 -0.748694 -0.179868 2 6 0 -0.189365 -1.364015 0.462043 3 6 0 -0.194469 1.363661 0.461985 4 6 0 1.322180 0.752908 -0.179870 5 1 0 2.095592 -1.188024 0.488576 6 1 0 1.395675 -1.189587 -1.196889 7 1 0 2.091467 1.194783 0.488877 8 1 0 1.391867 1.194163 -1.196796 9 1 0 -0.200607 2.465961 0.341242 10 1 0 -0.191974 -2.466399 0.341623 11 6 0 -1.234115 -0.675084 -0.300082 12 1 0 -1.890206 -1.260260 -0.958346 13 6 0 -1.236481 0.670883 -0.300279 14 1 0 -1.894486 1.253555 -0.958859 15 1 0 -0.159983 -1.088581 1.540068 16 1 0 -0.164099 1.088455 1.540006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.755722 0.000000 3 C 2.679812 2.727681 0.000000 4 C 1.501604 2.679214 1.756480 0.000000 5 H 1.111017 2.291877 3.428729 2.193674 0.000000 6 H 1.110756 2.301050 3.435039 2.193858 1.825015 7 H 2.193743 3.427880 2.292323 1.110981 2.382811 8 H 2.193939 3.434577 2.301466 1.110721 3.001753 9 H 3.596056 3.831898 1.108910 2.350530 4.318084 10 H 2.349949 1.108944 3.831951 3.595630 2.624651 11 C 2.562529 1.465253 2.412072 2.930573 3.460063 12 H 3.346981 2.218362 3.431883 3.870180 4.240918 13 C 2.930614 2.412136 1.465188 2.562806 3.896221 14 H 3.870131 3.431920 2.218328 3.347299 4.896641 15 H 2.297279 1.113043 2.678982 2.923367 2.490610 16 H 2.923886 2.679039 1.113009 2.297736 3.375509 6 7 8 9 10 6 H 0.000000 7 H 3.001858 0.000000 8 H 2.383753 1.825084 0.000000 9 H 4.275160 2.625127 2.553235 0.000000 10 H 2.553017 4.317411 4.274927 4.932367 0.000000 11 C 2.825734 3.895941 3.345739 3.368324 2.169482 12 H 3.295286 4.896469 4.105247 4.292831 2.455337 13 C 3.345669 3.460126 2.825912 2.169537 3.368319 14 H 4.104967 4.241133 3.295491 2.455487 4.292768 15 H 3.149794 3.374578 3.887105 3.751481 1.826383 16 H 3.887539 2.490733 3.149966 1.826442 3.751517 11 12 13 14 15 11 C 0.000000 12 H 1.098270 0.000000 13 C 1.345970 2.142363 0.000000 14 H 2.142365 2.513819 1.098273 0.000000 15 H 2.170459 3.043882 2.764316 3.839107 0.000000 16 H 2.764223 3.838967 2.170488 3.043982 2.177040 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): 4.5611663 4.2852363 2.6276974 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 143.8964544434 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) = 0.368503489980E-01 A.U. after 11 cycles Convg = 0.3729D-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=7.88D-07 Max=4.42D-06 LinEq1: Iter= 7 NonCon= 3 RMS=9.43D-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 51.04 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 -0.060510925 -0.014296777 0.027576236 2 6 0.058842129 0.021169726 -0.025759229 3 6 0.058974701 -0.021002485 -0.025771632 4 6 -0.060594438 0.014131973 0.027581169 5 1 -0.000222520 0.001770311 -0.000692067 6 1 -0.000116777 0.001831760 0.000884475 7 1 -0.000214778 -0.001769334 -0.000692755 8 1 -0.000107610 -0.001832465 0.000883432 9 1 0.002389556 -0.001252914 -0.001515763 10 1 0.002381485 0.001258915 -0.001513904 11 6 0.002874911 0.002205286 -0.003460396 12 1 -0.002284917 -0.001217674 0.003779350 13 6 0.002863575 -0.002203632 -0.003442037 14 1 -0.002295825 0.001210154 0.003784422 15 1 -0.000987822 -0.000889139 -0.000820591 16 1 -0.000990745 0.000886295 -0.000820710 ------------------------------------------------------------------- Cartesian Forces: Max 0.060594438 RMS 0.019657273 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= -0.0004525214 Current lowest Hessian eigenvalue = 0.0020905985 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.49410 # 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 1.307982 -0.752427 -0.172294 2 6 0 -0.173365 -1.358228 0.454879 3 6 0 -0.178429 1.357917 0.454815 4 6 0 1.305603 0.756597 -0.172293 5 1 0 2.094439 -1.182311 0.486709 6 1 0 1.394812 -1.183605 -1.193948 7 1 0 2.090338 1.189073 0.487007 8 1 0 1.391034 1.188178 -1.193857 9 1 0 -0.192573 2.461870 0.336100 10 1 0 -0.183968 -2.462289 0.336487 11 6 0 -1.233219 -0.674531 -0.300970 12 1 0 -1.897698 -1.264344 -0.945790 13 6 0 -1.235588 0.670330 -0.301162 14 1 0 -1.902013 1.257614 -0.946287 15 1 0 -0.162675 -1.091362 1.537241 16 1 0 -0.166799 1.091228 1.537178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.718933 0.000000 3 C 2.656357 2.716149 0.000000 4 C 1.509026 2.655781 1.719651 0.000000 5 H 1.112475 2.274840 3.408769 2.194519 0.000000 6 H 1.112309 2.282171 3.413626 2.194566 1.820463 7 H 2.194579 3.407950 2.275269 1.112439 2.371388 8 H 2.194638 3.413188 2.282574 1.112274 2.989699 9 H 3.583551 3.821992 1.110408 2.326145 4.305017 10 H 2.325597 1.110441 3.822042 3.583142 2.617642 11 C 2.545649 1.470388 2.411356 2.917242 3.457107 12 H 3.337176 2.223514 3.434215 3.865700 4.242163 13 C 2.917292 2.411423 1.470327 2.545918 3.891285 14 H 3.865670 3.434257 2.223487 3.337497 4.896769 15 H 2.280400 1.114827 2.677847 2.914327 2.491276 16 H 2.914848 2.677919 1.114794 2.280841 3.374266 6 7 8 9 10 6 H 0.000000 7 H 2.989810 0.000000 8 H 2.371786 1.820531 0.000000 9 H 4.260320 2.618104 2.543791 0.000000 10 H 2.543582 4.304366 4.260105 4.924166 0.000000 11 C 2.821899 3.891010 3.339705 3.365384 2.168723 12 H 3.302836 4.896590 4.110007 4.293642 2.452790 13 C 3.339632 3.457179 2.822093 2.168778 3.365383 14 H 4.109738 4.242393 3.303070 2.452944 4.293585 15 H 3.145421 3.373343 3.881909 3.750879 1.822554 16 H 3.882337 2.491405 3.145599 1.822611 3.750925 11 12 13 14 15 11 C 0.000000 12 H 1.097818 0.000000 13 C 1.344863 2.144038 0.000000 14 H 2.144039 2.521962 1.097822 0.000000 15 H 2.167680 3.034085 2.763047 3.835480 0.000000 16 H 2.762959 3.835344 2.167708 3.034180 2.182595 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): 4.5886200 4.3404820 2.6481710 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 144.1783718517 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) = 0.269865933890E-01 A.U. after 10 cycles Convg = 0.9545D-08 -V/T = 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.76D-01 Max=3.17D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.14D-02 Max=1.72D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.78D-03 Max=1.97D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=1.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.15D-05 Max=4.02D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.51D-06 Max=3.22D-05 LinEq1: Iter= 6 NonCon= 48 RMS=7.32D-07 Max=3.76D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.81D-08 Max=3.89D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.72D-09 Max=3.87D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.17 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 -0.058096013 -0.012478913 0.026741131 2 6 0.055859364 0.020314795 -0.025549766 3 6 0.056017645 -0.020170985 -0.025575358 4 6 -0.058199880 0.012335282 0.026757477 5 1 -0.000536630 0.001721992 -0.000493527 6 1 -0.000403178 0.001817551 0.000962509 7 1 -0.000530172 -0.001721492 -0.000494203 8 1 -0.000395093 -0.001818583 0.000962192 9 1 0.002462043 -0.001218178 -0.001589969 10 1 0.002453435 0.001223658 -0.001587901 11 6 0.003531146 0.001704141 -0.002967189 12 1 -0.002190234 -0.001209632 0.003863200 13 6 0.003521955 -0.001700422 -0.002948842 14 1 -0.002200364 0.001202601 0.003868363 15 1 -0.000645997 -0.000818002 -0.000973628 16 1 -0.000648027 0.000816188 -0.000974489 ------------------------------------------------------------------- Cartesian Forces: Max 0.058199880 RMS 0.018828477 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.74353 # 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 1.291445 -0.755794 -0.164642 2 6 0 -0.157559 -1.352469 0.447482 3 6 0 -0.162573 1.352197 0.447409 4 6 0 1.289032 0.759926 -0.164635 5 1 0 2.092241 -1.176488 0.485423 6 1 0 1.393028 -1.177373 -1.190647 7 1 0 2.088160 1.183251 0.485719 8 1 0 1.389275 1.181943 -1.190556 9 1 0 -0.183930 2.457748 0.330433 10 1 0 -0.175356 -2.458149 0.330828 11 6 0 -1.232104 -0.674079 -0.301764 12 1 0 -1.905267 -1.268605 -0.932311 13 6 0 -1.234474 0.669880 -0.301950 14 1 0 -1.909616 1.261852 -0.932789 15 1 0 -0.164417 -1.094091 1.533809 16 1 0 -0.168546 1.093952 1.533741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.682359 0.000000 3 C 2.632945 2.704671 0.000000 4 C 1.515722 2.632399 1.683014 0.000000 5 H 1.113931 2.256991 3.388196 2.194862 0.000000 6 H 1.113882 2.262398 3.391437 2.194685 1.816070 7 H 2.194907 3.387417 2.257389 1.113898 2.359742 8 H 2.194742 3.391034 2.262774 1.113850 2.977459 9 H 3.570530 3.812106 1.111927 2.301588 4.290996 10 H 2.301089 1.111959 3.812150 3.570143 2.609320 11 C 2.528592 1.475205 2.410591 2.903670 3.453020 12 H 3.327350 2.228305 3.436453 3.861063 4.242467 13 C 2.903733 2.410662 1.475150 2.528843 3.885366 14 H 3.861054 3.436500 2.228288 3.327663 4.896089 15 H 2.262458 1.116652 2.676676 2.904239 2.489660 16 H 2.904762 2.676763 1.116622 2.262872 3.371206 6 7 8 9 10 6 H 0.000000 7 H 2.977576 0.000000 8 H 2.359319 1.816134 0.000000 9 H 4.244359 2.609760 2.532995 0.000000 10 H 2.532805 4.290371 4.244166 4.915904 0.000000 11 C 2.816866 3.885094 3.332626 3.362541 2.167901 12 H 3.309654 4.895902 4.114107 4.294557 2.450128 13 C 3.332550 3.453096 2.817071 2.167954 3.362544 14 H 4.113850 4.242706 3.309911 2.450284 4.294507 15 H 3.139304 3.370294 3.875107 3.750207 1.818773 16 H 3.875529 2.489788 3.139482 1.818825 3.750262 11 12 13 14 15 11 C 0.000000 12 H 1.097360 0.000000 13 C 1.343961 2.145935 0.000000 14 H 2.145937 2.530460 1.097363 0.000000 15 H 2.164646 3.023700 2.761635 3.831487 0.000000 16 H 2.761552 3.831356 2.164672 3.023787 2.188047 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): 4.6173556 4.3975095 2.6689649 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 144.4760090128 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) = 0.176825238995E-01 A.U. after 10 cycles Convg = 0.9479D-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=3.35D-04 Max=1.40D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.95D-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=2.80D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.22D-08 Max=3.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.33D-09 Max=3.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.053599800 -0.010254199 0.024987309 2 6 0.050936977 0.018566352 -0.024398755 3 6 0.051118017 -0.018452991 -0.024438464 4 6 -0.053722208 0.010138995 0.025015296 5 1 -0.000771016 0.001635918 -0.000292520 6 1 -0.000610442 0.001768460 0.000982374 7 1 -0.000766177 -0.001635394 -0.000293124 8 1 -0.000603724 -0.001769295 0.000982886 9 1 0.002462399 -0.001129519 -0.001640142 10 1 0.002453372 0.001134159 -0.001637820 11 6 0.003982298 0.001289758 -0.002468481 12 1 -0.002067161 -0.001173688 0.003883534 13 6 0.003976932 -0.001284839 -0.002450326 14 1 -0.002076198 0.001167363 0.003888871 15 1 -0.000356164 -0.000763346 -0.001059440 16 1 -0.000357105 0.000762267 -0.001061196 ------------------------------------------------------------------- Cartesian Forces: Max 0.053722208 RMS 0.017338787 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.99297 # 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 1.274965 -0.758729 -0.156900 2 6 0 -0.141997 -1.346820 0.439830 3 6 0 -0.146949 1.346579 0.439742 4 6 0 1.272509 0.762829 -0.156882 5 1 0 2.089073 -1.170456 0.484774 6 1 0 1.390424 -1.170745 -1.187033 7 1 0 2.085007 1.177223 0.485069 8 1 0 1.386694 1.175313 -1.186939 9 1 0 -0.174520 2.453647 0.324012 10 1 0 -0.165981 -2.454032 0.324417 11 6 0 -1.230759 -0.673703 -0.302476 12 1 0 -1.913144 -1.273133 -0.917467 13 6 0 -1.233131 0.669506 -0.302657 14 1 0 -1.917527 1.266357 -0.917925 15 1 0 -0.165343 -1.096949 1.529811 16 1 0 -0.169474 1.096806 1.529735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.646122 0.000000 3 C 2.609625 2.693404 0.000000 4 C 1.521561 2.609121 1.646689 0.000000 5 H 1.115365 2.238481 3.367089 2.194560 0.000000 6 H 1.115464 2.241874 3.368505 2.194042 1.811919 7 H 2.194585 3.366361 2.238831 1.115337 2.347683 8 H 2.194079 3.368149 2.242205 1.115436 2.964894 9 H 3.556915 3.802371 1.113442 2.276843 4.275958 10 H 2.276410 1.113469 3.802408 3.556557 2.599721 11 C 2.511389 1.479699 2.409787 2.889840 3.447871 12 H 3.317696 2.232633 3.438656 3.856426 4.242000 13 C 2.889921 2.409861 1.479654 2.511611 3.878472 14 H 3.856440 3.438706 2.232630 3.317989 4.894738 15 H 2.243630 1.118498 2.675709 2.893290 2.485940 16 H 2.893813 2.675810 1.118472 2.243999 3.366520 6 7 8 9 10 6 H 0.000000 7 H 2.965016 0.000000 8 H 2.346060 1.811975 0.000000 9 H 4.227117 2.600126 2.520813 0.000000 10 H 2.520655 4.275368 4.226954 4.907686 0.000000 11 C 2.810711 3.878203 3.324485 3.359829 2.167099 12 H 3.316129 4.894544 4.117819 4.295692 2.447320 13 C 3.324407 3.447945 2.810921 2.167148 3.359839 14 H 4.117575 4.242241 3.316403 2.447476 4.295651 15 H 3.131628 3.365623 3.866875 3.749769 1.815117 16 H 3.867285 2.486057 3.131795 1.815161 3.749834 11 12 13 14 15 11 C 0.000000 12 H 1.096895 0.000000 13 C 1.343211 2.148082 0.000000 14 H 2.148083 2.539494 1.096897 0.000000 15 H 2.161370 3.012477 2.760157 3.827110 0.000000 16 H 2.760077 3.826982 2.161391 3.012552 2.193759 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): 4.6473486 4.4562548 2.6899885 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 144.7888869961 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) = 0.929203301905E-02 A.U. after 10 cycles Convg = 0.8105D-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=7.67D-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 48.78 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 -0.046671842 -0.007558307 0.022171769 2 6 0.043777298 0.015773102 -0.022160187 3 6 0.043970566 -0.015695283 -0.022211922 4 6 -0.046803835 0.007476987 0.022208692 5 1 -0.000906779 0.001501957 -0.000092390 6 1 -0.000722512 0.001672448 0.000936181 7 1 -0.000903775 -0.001500857 -0.000092834 8 1 -0.000717354 -0.001672527 0.000937498 9 1 0.002373723 -0.000976236 -0.001661680 10 1 0.002364537 0.000979807 -0.001659096 11 6 0.004170447 0.000936199 -0.001951875 12 1 -0.001914889 -0.001098691 0.003821009 13 6 0.004170387 -0.000931197 -0.001934222 14 1 -0.001922441 0.001093289 0.003826546 15 1 -0.000131891 -0.000731767 -0.001067414 16 1 -0.000131639 0.000731074 -0.001070076 ------------------------------------------------------------------- Cartesian Forces: Max 0.046803835 RMS 0.015080219 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 = 3.24239 # 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 1.258624 -0.761083 -0.149036 2 6 0 -0.126782 -1.341425 0.431855 3 6 0 -0.131660 1.341207 0.431744 4 6 0 1.256118 0.765158 -0.149002 5 1 0 2.084962 -1.164070 0.484913 6 1 0 1.387087 -1.163482 -1.183130 7 1 0 2.080905 1.170845 0.485206 8 1 0 1.383377 1.168053 -1.183029 9 1 0 -0.164036 2.449666 0.316381 10 1 0 -0.155539 -2.450038 0.316798 11 6 0 -1.229155 -0.673385 -0.303109 12 1 0 -1.921756 -1.278066 -0.900458 13 6 0 -1.231525 0.669189 -0.303283 14 1 0 -1.926170 1.271267 -0.900890 15 1 0 -0.165592 -1.100265 1.525236 16 1 0 -0.169719 1.100120 1.525147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.610460 0.000000 3 C 2.586468 2.682636 0.000000 4 C 1.526243 2.586020 1.610908 0.000000 5 H 1.116747 2.219478 3.345542 2.193343 0.000000 6 H 1.117040 2.220730 3.344829 2.192311 1.808147 7 H 2.193343 3.344881 2.219758 1.116726 2.334919 8 H 2.192321 3.344535 2.220993 1.117019 2.951788 9 H 3.542525 3.793032 1.114917 2.251885 4.259752 10 H 2.251539 1.114938 3.793062 3.542207 2.588787 11 C 2.494088 1.483804 2.408959 2.875715 3.441675 12 H 3.308583 2.236292 3.440900 3.852056 4.240995 13 C 2.875815 2.409036 1.483771 2.494270 3.870553 14 H 3.852096 3.440954 2.236308 3.308842 4.892903 15 H 2.224101 1.120334 2.675381 2.881691 2.480189 16 H 2.882209 2.675495 1.120313 2.224407 3.360391 6 7 8 9 10 6 H 0.000000 7 H 2.951917 0.000000 8 H 2.331538 1.808193 0.000000 9 H 4.208249 2.589140 2.507040 0.000000 10 H 2.506932 4.259206 4.208127 4.899711 0.000000 11 C 2.803455 3.870287 3.315189 3.357334 2.166433 12 H 3.322872 4.892701 4.121559 4.297239 2.444331 13 C 3.315109 3.441739 2.803664 2.166476 3.357354 14 H 4.121327 4.241226 3.323154 2.444482 4.297210 15 H 3.122508 3.359517 3.857367 3.750113 1.811714 16 H 3.857759 2.480280 3.122650 1.811746 3.750190 11 12 13 14 15 11 C 0.000000 12 H 1.096431 0.000000 13 C 1.342576 2.150543 0.000000 14 H 2.150545 2.549337 1.096432 0.000000 15 H 2.157832 2.999953 2.758744 3.822289 0.000000 16 H 2.758667 3.822167 2.157844 3.000012 2.200389 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): 4.6786005 4.5166663 2.7110861 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 145.1165890379 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) = 0.221701647064E-02 A.U. after 10 cycles Convg = 0.5702D-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=2.65D-05 LinEq1: Iter= 6 NonCon= 41 RMS=6.09D-07 Max=2.70D-06 LinEq1: Iter= 7 NonCon= 3 RMS=7.18D-08 Max=3.19D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.60D-09 Max=2.83D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.26 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 -0.037019752 -0.004412117 0.018177374 2 6 0.034175677 0.011807748 -0.018712913 3 6 0.034360282 -0.011766819 -0.018770189 4 6 -0.037142947 0.004366754 0.018216521 5 1 -0.000921053 0.001303147 0.000100616 6 1 -0.000716114 0.001509121 0.000816750 7 1 -0.000919842 -0.001300964 0.000100431 8 1 -0.000712533 -0.001507925 0.000818621 9 1 0.002167715 -0.000747533 -0.001645735 10 1 0.002158908 0.000749980 -0.001642971 11 6 0.004000313 0.000619853 -0.001393696 12 1 -0.001726631 -0.000963851 0.003640942 13 6 0.004006534 -0.000616249 -0.001377125 14 1 -0.001732222 0.000959560 0.003646618 15 1 0.000010154 -0.000732729 -0.000985956 16 1 0.000011511 0.000732024 -0.000989286 ------------------------------------------------------------------- Cartesian Forces: Max 0.037142947 RMS 0.011973760 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 3.49178 # 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 1.242653 -0.762528 -0.140976 2 6 0 -0.112166 -1.336623 0.423374 3 6 0 -0.116957 1.336417 0.423235 4 6 0 1.240090 0.766589 -0.140924 5 1 0 2.079877 -1.157105 0.486223 6 1 0 1.383176 -1.155167 -1.178931 7 1 0 2.075823 1.163898 0.486517 8 1 0 1.379483 1.159751 -1.178819 9 1 0 -0.151898 2.446052 0.306512 10 1 0 -0.143451 -2.446412 0.306946 11 6 0 -1.227236 -0.673112 -0.303630 12 1 0 -1.932012 -1.283603 -0.879650 13 6 0 -1.229602 0.668917 -0.303796 14 1 0 -1.936455 1.276781 -0.880049 15 1 0 -0.165370 -1.104817 1.519993 16 1 0 -0.169486 1.104665 1.519885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.575948 0.000000 3 C 2.563677 2.673045 0.000000 4 C 1.529119 2.563305 1.576247 0.000000 5 H 1.118040 2.200279 3.323807 2.190697 0.000000 6 H 1.118598 2.199172 3.320440 2.188853 1.805030 7 H 2.190670 3.323235 2.200465 1.118027 2.321006 8 H 2.188834 3.320229 2.199345 1.118585 2.937811 9 H 3.527038 3.784688 1.116304 2.226752 4.242152 10 H 2.226518 1.116318 3.784709 3.526776 2.576362 11 C 2.476854 1.487335 2.408166 2.861278 3.434402 12 H 3.300857 2.238866 3.443318 3.848537 4.239913 13 C 2.861396 2.408243 1.487316 2.476983 3.861494 14 H 3.848602 3.443374 2.238901 3.301066 4.890953 15 H 2.204202 1.122113 2.676723 2.869864 2.472357 16 H 2.870366 2.676847 1.122100 2.204423 3.353161 6 7 8 9 10 6 H 0.000000 7 H 2.937947 0.000000 8 H 2.314920 1.805062 0.000000 9 H 4.187096 2.576637 2.491166 0.000000 10 H 2.491131 4.241669 4.187032 4.892471 0.000000 11 C 2.795136 3.861235 3.304592 3.355266 2.166099 12 H 3.331147 4.890748 4.126194 4.299548 2.441124 13 C 3.304505 3.434447 2.795336 2.166132 3.355296 14 H 4.125973 4.240120 3.331427 2.441263 4.299533 15 H 3.112028 3.352325 3.846872 3.752517 1.808824 16 H 3.847233 2.472401 3.112128 1.808840 3.752606 11 12 13 14 15 11 C 0.000000 12 H 1.095995 0.000000 13 C 1.342032 2.153445 0.000000 14 H 2.153447 2.560388 1.095996 0.000000 15 H 2.153957 2.985176 2.757704 3.816930 0.000000 16 H 2.757632 3.816817 2.153958 2.985211 2.209486 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): 4.7109793 4.5784791 2.7318064 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 145.4567238536 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) = -0.312334023340E-02 A.U. after 10 cycles Convg = 0.5216D-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=2.82D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.28D-09 Max=2.85D-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 -0.024576392 -0.001071247 0.012981113 2 6 0.022224219 0.006647045 -0.014025999 3 6 0.022367753 -0.006638255 -0.014076901 4 6 -0.024662870 0.001058712 0.013011337 5 1 -0.000785573 0.001011615 0.000271454 6 1 -0.000553556 0.001242738 0.000622657 7 1 -0.000785647 -0.001008130 0.000271582 8 1 -0.000551251 -0.001239972 0.000624494 9 1 0.001793716 -0.000438295 -0.001574342 10 1 0.001786330 0.000439803 -0.001571677 11 6 0.003297443 0.000315758 -0.000745960 12 1 -0.001479276 -0.000727428 0.003276698 13 6 0.003309674 -0.000315575 -0.000731409 14 1 -0.001482331 0.000724344 0.003282245 15 1 0.000047892 -0.000780899 -0.000805959 16 1 0.000049870 0.000779788 -0.000809332 ------------------------------------------------------------------- Cartesian Forces: Max 0.024662870 RMS 0.008038873 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 = 3.74103 # 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 1.227995 -0.762321 -0.132578 2 6 0 -0.098990 -1.333540 0.413866 3 6 0 -0.103687 1.333331 0.413691 4 6 0 1.225382 0.766384 -0.132508 5 1 0 2.073799 -1.149314 0.489838 6 1 0 1.379538 -1.145065 -1.174314 7 1 0 2.069743 1.156147 0.490134 8 1 0 1.375864 1.149684 -1.174188 9 1 0 -0.137061 2.443646 0.291409 10 1 0 -0.128673 -2.443996 0.291866 11 6 0 -1.225010 -0.672890 -0.303814 12 1 0 -1.946392 -1.289849 -0.851142 13 6 0 -1.227362 0.668692 -0.303969 14 1 0 -1.950857 1.283000 -0.851492 15 1 0 -0.165300 -1.113163 1.513775 16 1 0 -0.169398 1.112996 1.513640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544597 0.000000 3 C 2.542350 2.666875 0.000000 4 C 1.528708 2.542079 1.544729 0.000000 5 H 1.119174 2.181908 3.303146 2.185641 0.000000 6 H 1.120121 2.178045 3.296082 2.182375 1.803169 7 H 2.185596 3.302689 2.181979 1.119170 2.305465 8 H 2.182333 3.295983 2.178108 1.120116 2.922583 9 H 3.510181 3.779362 1.117527 2.202082 4.223345 10 H 2.201984 1.117533 3.779374 3.510000 2.562475 11 C 2.460600 1.489780 2.407717 2.846977 3.426223 12 H 3.297174 2.239431 3.446221 3.847686 4.240274 13 C 2.847096 2.407788 1.489774 2.460671 3.851357 14 H 3.847762 3.446277 2.239477 3.297321 4.890110 15 H 2.185141 1.123728 2.683154 2.859536 2.462381 16 H 2.859993 2.683281 1.123723 2.185258 3.346364 6 7 8 9 10 6 H 0.000000 7 H 2.922729 0.000000 8 H 2.294752 1.803186 0.000000 9 H 4.162603 2.562641 2.472095 0.000000 10 H 2.472166 4.222958 4.162629 4.887650 0.000000 11 C 2.786465 3.851120 3.293003 3.354209 2.166473 12 H 3.344729 4.889914 4.134376 4.303265 2.437750 13 C 3.292893 3.426239 2.786650 2.166493 3.354246 14 H 4.134155 4.240433 3.344992 2.437863 4.303269 15 H 3.100543 3.345598 3.836771 3.761100 1.807076 16 H 3.837074 2.462352 3.100580 1.807076 3.761195 11 12 13 14 15 11 C 0.000000 12 H 1.095719 0.000000 13 C 1.341584 2.156916 0.000000 14 H 2.156921 2.572853 1.095719 0.000000 15 H 2.149524 2.965863 2.758112 3.811076 0.000000 16 H 2.758051 3.810980 2.149511 2.965864 2.226163 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): 4.7429602 4.6394762 2.7500519 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 145.7909575933 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) = -0.640441126768E-02 A.U. after 10 cycles Convg = 0.5495D-08 -V/T = 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.14D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.56D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=1.81D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.22D-04 Max=1.87D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.41D-05 Max=3.15D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.70D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 40 RMS=5.67D-07 Max=2.62D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.52D-08 Max=2.70D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.06D-09 Max=2.54D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.55 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010253927 0.001488114 0.006954382 2 6 0.009127034 0.000740798 -0.008454658 3 6 0.009193153 -0.000750219 -0.008483216 4 6 -0.010276400 -0.001477886 0.006963207 5 1 -0.000475980 0.000587148 0.000383502 6 1 -0.000177399 0.000809914 0.000378963 7 1 -0.000476090 -0.000583140 0.000383734 8 1 -0.000175572 -0.000806065 0.000379811 9 1 0.001160706 -0.000080520 -0.001407080 10 1 0.001156590 0.000081457 -0.001405236 11 6 0.001715358 -0.000005449 0.000099113 12 1 -0.001087985 -0.000297774 0.002589518 13 6 0.001730227 -0.000000398 0.000109925 14 1 -0.001087849 0.000295743 0.002594235 15 1 -0.000036614 -0.000891866 -0.000541935 16 1 -0.000035252 0.000890144 -0.000544267 ------------------------------------------------------------------- Cartesian Forces: Max 0.010276400 RMS 0.003703119 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 = 0.24804 NET REACTION COORDINATE UP TO THIS POINT = 3.98906 # 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 1.220005 -0.759851 -0.124288 2 6 0 -0.091047 -1.336567 0.402251 3 6 0 -0.095686 1.336341 0.402047 4 6 0 1.217392 0.763944 -0.124218 5 1 0 2.068047 -1.142421 0.499125 6 1 0 1.382360 -1.134293 -1.168715 7 1 0 2.064000 1.149321 0.499417 8 1 0 1.378727 1.138990 -1.168587 9 1 0 -0.121375 2.445768 0.262567 10 1 0 -0.113020 -2.446109 0.263043 11 6 0 -1.223900 -0.672751 -0.302068 12 1 0 -1.969916 -1.294043 -0.810629 13 6 0 -1.226227 0.668535 -0.302208 14 1 0 -1.974374 1.287143 -0.810912 15 1 0 -0.167688 -1.134641 1.506065 16 1 0 -0.171780 1.134433 1.505902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526008 0.000000 3 C 2.530235 2.672912 0.000000 4 C 1.523797 2.530085 1.526029 0.000000 5 H 1.119902 2.169969 3.291721 2.178624 0.000000 6 H 1.121336 2.163279 3.279626 2.172900 1.803308 7 H 2.178594 3.291399 2.169954 1.119903 2.291746 8 H 2.172867 3.279658 2.163269 1.121336 2.908825 9 H 3.496419 3.785036 1.118456 2.184131 4.210063 10 H 2.184135 1.118456 3.785042 3.496342 2.551938 11 C 2.451910 1.489992 2.409376 2.838244 3.420441 12 H 3.306360 2.236747 3.449963 3.855568 4.247775 13 C 2.838308 2.409426 1.489988 2.451950 3.843689 14 H 3.855605 3.450006 2.236774 3.306456 4.894911 15 H 2.173524 1.124746 2.707359 2.860226 2.452040 16 H 2.860576 2.707473 1.124746 2.173558 3.348805 6 7 8 9 10 6 H 0.000000 7 H 2.908985 0.000000 8 H 2.273286 1.803315 0.000000 9 H 4.138433 2.552007 2.450750 0.000000 10 H 2.450908 4.209799 4.138576 4.891884 0.000000 11 C 2.785084 3.843516 3.287390 3.355523 2.167534 12 H 3.375130 4.894766 4.154660 4.307557 2.434766 13 C 3.287211 3.420432 2.785270 2.167539 3.355555 14 H 4.154400 4.247873 3.375377 2.434826 4.307573 15 H 3.091455 3.348172 3.835957 3.790484 1.807772 16 H 3.836150 2.451928 3.091438 1.807768 3.790571 11 12 13 14 15 11 C 0.000000 12 H 1.095983 0.000000 13 C 1.341288 2.159463 0.000000 14 H 2.159471 2.581190 1.095983 0.000000 15 H 2.144358 2.939474 2.764381 3.807563 0.000000 16 H 2.764349 3.807506 2.144337 2.939438 2.269078 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): 4.7610891 4.6803847 2.7535253 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 145.9775896212 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) = -0.789584521357E-02 A.U. after 10 cycles Convg = 0.5006D-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 -0.000379180 0.000959591 0.002590931 2 6 0.000996199 -0.002921611 -0.004419026 3 6 0.000998630 0.002915113 -0.004423588 4 6 -0.000364209 -0.000944164 0.002584314 5 1 -0.000138538 0.000136004 0.000390707 6 1 0.000308145 0.000264427 0.000223270 7 1 -0.000137608 -0.000134139 0.000390340 8 1 0.000309903 -0.000261555 0.000222904 9 1 0.000356447 0.000063947 -0.001100846 10 1 0.000356400 -0.000063462 -0.001100745 11 6 -0.000639242 -0.000270258 0.001180292 12 1 -0.000406204 0.000295516 0.001501083 13 6 -0.000630472 0.000259042 0.001185425 14 1 -0.000403423 -0.000296817 0.001503587 15 1 -0.000112964 -0.000976029 -0.000364055 16 1 -0.000113882 0.000974393 -0.000364593 ------------------------------------------------------------------- Cartesian Forces: Max 0.004423588 RMS 0.001354382 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 = 0.23857 NET REACTION COORDINATE UP TO THIS POINT = 4.22763 # 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 1.221380 -0.758668 -0.117956 2 6 0 -0.089340 -1.345327 0.390045 3 6 0 -0.093983 1.345089 0.389836 4 6 0 1.218796 0.762802 -0.117902 5 1 0 2.064500 -1.140024 0.513463 6 1 0 1.397270 -1.129403 -1.162007 7 1 0 2.060483 1.146957 0.513736 8 1 0 1.393680 1.134185 -1.161892 9 1 0 -0.114726 2.451745 0.225241 10 1 0 -0.106342 -2.452084 0.225707 11 6 0 -1.226446 -0.672614 -0.296788 12 1 0 -1.991565 -1.291508 -0.779072 13 6 0 -1.228752 0.668368 -0.296916 14 1 0 -1.995990 1.284541 -0.779320 15 1 0 -0.170747 -1.167596 1.497931 16 1 0 -0.174892 1.167345 1.497756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523227 0.000000 3 C 2.532553 2.690420 0.000000 4 C 1.521472 2.532477 1.523235 0.000000 5 H 1.120257 2.167120 3.293952 2.175911 0.000000 6 H 1.121795 2.159977 3.279507 2.168513 1.803472 7 H 2.175899 3.293709 2.167102 1.120259 2.286985 8 H 2.168498 3.279610 2.159973 1.121796 2.903247 9 H 3.494240 3.800732 1.119021 2.179118 4.211046 10 H 2.179130 1.119020 3.800739 3.494217 2.552814 11 C 2.455858 1.489058 2.413514 2.841061 3.421302 12 H 3.323253 2.233426 3.452363 3.868301 4.259726 13 C 2.841057 2.413534 1.489054 2.455902 3.843502 14 H 3.868278 3.452381 2.233433 3.323331 4.902794 15 H 2.171711 1.125000 2.747245 2.875445 2.442595 16 H 2.875696 2.747337 1.125001 2.171721 3.362687 6 7 8 9 10 6 H 0.000000 7 H 2.903409 0.000000 8 H 2.263591 1.803475 0.000000 9 H 4.127373 2.552888 2.436267 0.000000 10 H 2.436408 4.210842 4.127569 4.903836 0.000000 11 C 2.800205 3.843396 3.298180 3.357090 2.166598 12 H 3.414252 4.902710 4.182156 4.306172 2.431169 13 C 3.297932 3.421297 2.800414 2.166595 3.357106 14 H 4.181840 4.259800 3.414503 2.431185 4.306183 15 H 3.087946 3.362170 3.849713 3.836992 1.809035 16 H 3.849816 2.442461 3.087920 1.809032 3.837065 11 12 13 14 15 11 C 0.000000 12 H 1.095918 0.000000 13 C 1.340984 2.157655 0.000000 14 H 2.157658 2.576053 1.095918 0.000000 15 H 2.140216 2.918129 2.776980 3.811871 0.000000 16 H 2.776977 3.811851 2.140198 2.918083 2.334945 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): 4.7545240 4.6840766 2.7366612 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 145.9131281621 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) = -0.874399479176E-02 A.U. after 10 cycles Convg = 0.4249D-08 -V/T = 0.9996 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.70D-01 Max=3.16D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.55D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.67D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.26D-04 Max=1.64D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.47D-05 Max=3.14D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.73D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.69D-07 Max=2.60D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.59D-08 Max=2.77D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.21D-09 Max=2.96D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.48 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000679212 0.000074715 0.001647789 2 6 0.000284806 -0.002617505 -0.003400511 3 6 0.000281047 0.002615250 -0.003401368 4 6 0.000684975 -0.000065110 0.001643814 5 1 -0.000111633 0.000046924 0.000345411 6 1 0.000405963 0.000084590 0.000221366 7 1 -0.000110941 -0.000046591 0.000344863 8 1 0.000406660 -0.000082804 0.000221089 9 1 0.000097290 -0.000061691 -0.000858272 10 1 0.000097391 0.000061992 -0.000858618 11 6 -0.001095310 -0.000129687 0.001666654 12 1 -0.000230789 0.000236983 0.000739342 13 6 -0.001091435 0.000121652 0.001668653 14 1 -0.000229328 -0.000237807 0.000739947 15 1 -0.000032957 -0.000864234 -0.000360121 16 1 -0.000034950 0.000863323 -0.000360037 ------------------------------------------------------------------- Cartesian Forces: Max 0.003401368 RMS 0.001085919 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 = 0.24687 NET REACTION COORDINATE UP TO THIS POINT = 4.47450 # 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 1.224110 -0.758339 -0.112128 2 6 0 -0.088295 -1.354414 0.377475 3 6 0 -0.092955 1.354171 0.377265 4 6 0 1.221540 0.762501 -0.112085 5 1 0 2.060419 -1.138236 0.529783 6 1 0 1.416126 -1.126904 -1.154354 7 1 0 2.056423 1.145178 0.530032 8 1 0 1.412552 1.131760 -1.154250 9 1 0 -0.111252 2.457081 0.186289 10 1 0 -0.102841 -2.457420 0.186740 11 6 0 -1.230213 -0.672411 -0.290034 12 1 0 -2.008736 -1.287775 -0.755471 13 6 0 -1.232507 0.668142 -0.290157 14 1 0 -2.013131 1.280752 -0.755708 15 1 0 -0.171988 -1.203086 1.489238 16 1 0 -0.176223 1.202806 1.489055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522309 0.000000 3 C 2.537098 2.708589 0.000000 4 C 1.520842 2.537059 1.522312 0.000000 5 H 1.120617 2.164925 3.297328 2.174515 0.000000 6 H 1.122028 2.159060 3.283126 2.166573 1.803208 7 H 2.174509 3.297127 2.164911 1.120618 2.283418 8 H 2.166565 3.283258 2.159063 1.122027 2.899755 9 H 3.494448 3.816356 1.119471 2.176456 4.214314 10 H 2.176465 1.119470 3.816363 3.494449 2.556877 11 C 2.462263 1.488178 2.417784 2.846354 3.423062 12 H 3.338486 2.230718 3.454445 3.879724 4.269925 13 C 2.846315 2.417786 1.488176 2.462308 3.844303 14 H 3.879667 3.454446 2.230716 3.338552 4.908951 15 H 2.170544 1.125131 2.789677 2.893042 2.430720 16 H 2.893235 2.789752 1.125132 2.170544 3.376870 6 7 8 9 10 6 H 0.000000 7 H 2.899913 0.000000 8 H 2.258667 1.803207 0.000000 9 H 4.120092 2.556963 2.423943 0.000000 10 H 2.424060 4.214141 4.120302 4.914508 0.000000 11 C 2.820767 3.844232 3.314530 3.357481 2.164380 12 H 3.451762 4.908899 4.209321 4.302476 2.426575 13 C 3.314254 3.423059 2.820981 2.164375 3.357486 14 H 4.208982 4.269986 3.452005 2.426572 4.302482 15 H 3.084880 3.376424 3.866562 3.885639 1.809595 16 H 3.866618 2.430588 3.084853 1.809593 3.885700 11 12 13 14 15 11 C 0.000000 12 H 1.096085 0.000000 13 C 1.340555 2.155147 0.000000 14 H 2.155147 2.568531 1.096085 0.000000 15 H 2.137116 2.901643 2.791495 3.820869 0.000000 16 H 2.791503 3.820863 2.137100 2.901597 2.405896 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): 4.7437950 4.6810037 2.7169832 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 145.8070649012 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) = -0.941327135556E-02 A.U. after 10 cycles Convg = 0.4370D-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 0.000582337 -0.000007084 0.001232841 2 6 0.000183598 -0.002028238 -0.002663034 3 6 0.000178497 0.002027323 -0.002663115 4 6 0.000583839 0.000011701 0.001230679 5 1 -0.000119897 0.000045865 0.000270300 6 1 0.000337437 0.000057567 0.000215223 7 1 -0.000119477 -0.000045890 0.000269925 8 1 0.000337577 -0.000056352 0.000214994 9 1 0.000058139 -0.000129096 -0.000674789 10 1 0.000057812 0.000129378 -0.000675046 11 6 -0.000852841 -0.000068984 0.001505876 12 1 -0.000185718 0.000133905 0.000468679 13 6 -0.000851394 0.000064822 0.001506519 14 1 -0.000185054 -0.000134448 0.000468784 15 1 -0.000001379 -0.000712402 -0.000353979 16 1 -0.000003475 0.000711933 -0.000353856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002663115 RMS 0.000859411 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.72386 # 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 1.226783 -0.758075 -0.106392 2 6 0 -0.087317 -1.363385 0.364825 3 6 0 -0.092001 1.363140 0.364616 4 6 0 1.224217 0.762255 -0.106358 5 1 0 2.055819 -1.136337 0.546424 6 1 0 1.435386 -1.124799 -1.146268 7 1 0 2.051836 1.143279 0.546651 8 1 0 1.431811 1.129719 -1.146174 9 1 0 -0.108160 2.461502 0.146533 10 1 0 -0.099732 -2.461840 0.146971 11 6 0 -1.233986 -0.672192 -0.282908 12 1 0 -2.024217 -1.284174 -0.733668 13 6 0 -1.236274 0.667908 -0.283029 14 1 0 -2.028592 1.277103 -0.733902 15 1 0 -0.172684 -1.239863 1.479990 16 1 0 -0.177031 1.239564 1.479801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521612 0.000000 3 C 2.541770 2.726530 0.000000 4 C 1.520333 2.541747 1.521614 0.000000 5 H 1.120960 2.162767 3.300541 2.173094 0.000000 6 H 1.122205 2.158460 3.287175 2.164943 1.802852 7 H 2.173092 3.300364 2.162756 1.120961 2.279620 8 H 2.164937 3.287314 2.158465 1.122204 2.896426 9 H 3.494528 3.831168 1.119919 2.174079 4.217483 10 H 2.174085 1.119918 3.831175 3.494539 2.561819 11 C 2.468586 1.487332 2.421981 2.851590 3.424330 12 H 3.352500 2.228126 3.456582 3.890207 4.278690 13 C 2.851540 2.421976 1.487331 2.468629 3.844628 14 H 3.890140 3.456577 2.228122 3.352558 4.913893 15 H 2.169616 1.125228 2.833054 2.911410 2.418365 16 H 2.911574 2.833120 1.125229 2.169612 3.391418 6 7 8 9 10 6 H 0.000000 7 H 2.896578 0.000000 8 H 2.254521 1.802851 0.000000 9 H 4.112836 2.561911 2.411690 0.000000 10 H 2.411791 4.217330 4.113046 4.923349 0.000000 11 C 2.841794 3.844571 3.331454 3.357371 2.161983 12 H 3.487764 4.913853 4.235702 4.298385 2.421997 13 C 3.331177 3.424326 2.842000 2.161977 3.357372 14 H 4.235366 4.278740 3.487991 2.421988 4.298387 15 H 3.081616 3.391014 3.884078 3.934765 1.809831 16 H 3.884114 2.418240 3.081587 1.809828 3.934820 11 12 13 14 15 11 C 0.000000 12 H 1.096436 0.000000 13 C 1.340101 2.152801 0.000000 14 H 2.152799 2.561280 1.096437 0.000000 15 H 2.134577 2.886247 2.806964 3.831557 0.000000 16 H 2.806975 3.831553 2.134563 2.886203 2.479432 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): 4.7322473 4.6779084 2.6977763 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 145.6997768557 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) = -0.993765893551E-02 A.U. after 10 cycles Convg = 0.4135D-08 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.71D-01 Max=3.18D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=1.68D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.70D-03 Max=1.68D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.30D-04 Max=1.54D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.55D-05 Max=3.17D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.75D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.73D-07 Max=2.65D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.66D-08 Max=2.63D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.27D-09 Max=3.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.65 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000405500 -0.000031546 0.000940406 2 6 0.000127086 -0.001563504 -0.002018748 3 6 0.000122275 0.001563135 -0.002018664 4 6 0.000405403 0.000033662 0.000939157 5 1 -0.000109839 0.000039532 0.000194880 6 1 0.000249503 0.000047964 0.000190497 7 1 -0.000109563 -0.000039674 0.000194637 8 1 0.000249484 -0.000047139 0.000190276 9 1 0.000041583 -0.000176265 -0.000509251 10 1 0.000041000 0.000176487 -0.000509414 11 6 -0.000597975 -0.000070206 0.001198506 12 1 -0.000119260 0.000099795 0.000350939 13 6 -0.000597781 0.000068101 0.001198774 14 1 -0.000118877 -0.000100101 0.000350974 15 1 0.000006646 -0.000570790 -0.000346533 16 1 0.000004815 0.000570548 -0.000346436 ------------------------------------------------------------------- Cartesian Forces: Max 0.002018748 RMS 0.000658911 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 4.97331 # 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 1.229199 -0.757839 -0.100661 2 6 0 -0.086370 -1.372314 0.352202 3 6 0 -0.091082 1.372068 0.351994 4 6 0 1.226632 0.762030 -0.100634 5 1 0 2.050935 -1.134466 0.562779 6 1 0 1.454129 -1.122698 -1.137979 7 1 0 2.046960 1.141404 0.562986 8 1 0 1.450546 1.127678 -1.137893 9 1 0 -0.105195 2.465075 0.106336 10 1 0 -0.096755 -2.465411 0.106764 11 6 0 -1.237480 -0.671972 -0.275676 12 1 0 -2.038666 -1.280660 -0.712266 13 6 0 -1.239766 0.667677 -0.275796 14 1 0 -2.043026 1.273546 -0.712496 15 1 0 -0.173291 -1.277673 1.470143 16 1 0 -0.177759 1.277361 1.469949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520982 0.000000 3 C 2.546477 2.744386 0.000000 4 C 1.519871 2.546459 1.520983 0.000000 5 H 1.121272 2.160784 3.303844 2.171702 0.000000 6 H 1.122383 2.157796 3.291133 2.163340 1.802469 7 H 2.171701 3.303680 2.160775 1.121273 2.275873 8 H 2.163335 3.291269 2.157802 1.122383 2.893103 9 H 3.494371 3.845303 1.120362 2.171857 4.220655 10 H 2.171861 1.120361 3.845311 3.494387 2.567477 11 C 2.474370 1.486528 2.426169 2.856370 3.424994 12 H 3.365463 2.225523 3.458713 3.899852 4.286251 13 C 2.856318 2.426163 1.486526 2.474409 3.844430 14 H 3.899785 3.458708 2.225518 3.365514 4.917862 15 H 2.169016 1.125302 2.877176 2.930446 2.406450 16 H 2.930595 2.877236 1.125303 2.169012 3.406897 6 7 8 9 10 6 H 0.000000 7 H 2.893249 0.000000 8 H 2.250379 1.802467 0.000000 9 H 4.105110 2.567568 2.399389 0.000000 10 H 2.399480 4.220517 4.105314 4.930493 0.000000 11 C 2.862076 3.844376 3.347782 3.356943 2.159615 12 H 3.522187 4.917824 4.260968 4.294060 2.417739 13 C 3.347518 3.424987 2.862271 2.159610 3.356943 14 H 4.260648 4.286292 3.522398 2.417730 4.294061 15 H 3.078118 3.406520 3.901847 3.984064 1.809802 16 H 3.901876 2.406334 3.078088 1.809799 3.984116 11 12 13 14 15 11 C 0.000000 12 H 1.096818 0.000000 13 C 1.339651 2.150527 0.000000 14 H 2.150525 2.554210 1.096819 0.000000 15 H 2.132430 2.870982 2.823129 3.842986 0.000000 16 H 2.823139 3.842982 2.132416 2.870941 2.555038 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): 4.7197759 4.6759071 2.6793672 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 145.5954511772 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) = -0.103352197548E-01 A.U. after 10 cycles Convg = 0.4197D-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 0.000255517 -0.000048558 0.000699917 2 6 0.000080256 -0.001181320 -0.001468356 3 6 0.000076348 0.001181157 -0.001468283 4 6 0.000255025 0.000049558 0.000699125 5 1 -0.000094635 0.000031765 0.000132374 6 1 0.000173168 0.000040304 0.000161869 7 1 -0.000094427 -0.000031937 0.000132227 8 1 0.000173144 -0.000039746 0.000161668 9 1 0.000028747 -0.000209942 -0.000363279 10 1 0.000028026 0.000210095 -0.000363382 11 6 -0.000391000 -0.000080054 0.000909671 12 1 -0.000060086 0.000081208 0.000266411 13 6 -0.000391274 0.000078935 0.000909914 14 1 -0.000059812 -0.000081344 0.000266463 15 1 0.000011223 -0.000441183 -0.000338200 16 1 0.000009780 0.000441061 -0.000338138 ------------------------------------------------------------------- Cartesian Forces: Max 0.001468356 RMS 0.000489631 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 5.22276 # 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 1.231344 -0.757630 -0.094918 2 6 0 -0.085452 -1.381210 0.339607 3 6 0 -0.090194 1.380965 0.339399 4 6 0 1.228775 0.761830 -0.094896 5 1 0 2.045811 -1.132650 0.578803 6 1 0 1.472266 -1.120551 -1.129527 7 1 0 2.041841 1.139581 0.578990 8 1 0 1.468675 1.125586 -1.129449 9 1 0 -0.102348 2.467790 0.065802 10 1 0 -0.093900 -2.468124 0.066224 11 6 0 -1.240668 -0.671756 -0.268370 12 1 0 -2.052228 -1.277204 -0.691051 13 6 0 -1.242954 0.667452 -0.268487 14 1 0 -2.056577 1.270049 -0.691276 15 1 0 -0.173858 -1.316351 1.459614 16 1 0 -0.178453 1.316030 1.459415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520400 0.000000 3 C 2.551212 2.762179 0.000000 4 C 1.519462 2.551197 1.520401 0.000000 5 H 1.121559 2.158999 3.307278 2.170362 0.000000 6 H 1.122573 2.157031 3.294937 2.161737 1.802079 7 H 2.170361 3.307124 2.158992 1.121560 2.272235 8 H 2.161732 3.295066 2.157037 1.122573 2.889782 9 H 3.493981 3.858764 1.120800 2.169795 4.223852 10 H 2.169799 1.120799 3.858772 3.493999 2.573828 11 C 2.479577 1.485760 2.430357 2.860665 3.425064 12 H 3.377451 2.222899 3.460818 3.908713 4.292708 13 C 2.860618 2.430350 1.485759 2.479613 3.843727 14 H 3.908651 3.460813 2.222894 3.377498 4.920940 15 H 2.168716 1.125362 2.921882 2.950037 2.395100 16 H 2.950177 2.921939 1.125363 2.168712 3.423282 6 7 8 9 10 6 H 0.000000 7 H 2.889921 0.000000 8 H 2.246139 1.802077 0.000000 9 H 4.096879 2.573917 2.387102 0.000000 10 H 2.387185 4.223725 4.097075 4.935921 0.000000 11 C 2.881496 3.843674 3.363396 3.356217 2.157305 12 H 3.555117 4.920900 4.285131 4.289503 2.413877 13 C 3.363148 3.425055 2.881679 2.157301 3.356217 14 H 4.284830 4.292742 3.555316 2.413869 4.289504 15 H 3.074364 3.422926 3.919722 4.033305 1.809561 16 H 3.919748 2.394992 3.074332 1.809558 4.033355 11 12 13 14 15 11 C 0.000000 12 H 1.097204 0.000000 13 C 1.339210 2.148295 0.000000 14 H 2.148293 2.547256 1.097204 0.000000 15 H 2.130614 2.855726 2.839855 3.854922 0.000000 16 H 2.839866 3.854919 2.130602 2.855686 2.632385 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): 4.7064193 4.6750977 2.6617528 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 145.4945105830 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) = -0.106245631163E-01 A.U. after 10 cycles Convg = 0.4596D-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 0.000143734 -0.000061382 0.000496034 2 6 0.000042060 -0.000854405 -0.001004155 3 6 0.000039163 0.000854301 -0.001004128 4 6 0.000143246 0.000061857 0.000495539 5 1 -0.000080021 0.000025175 0.000081751 6 1 0.000111463 0.000033260 0.000135911 7 1 -0.000079848 -0.000025347 0.000081673 8 1 0.000111468 -0.000032893 0.000135745 9 1 0.000018186 -0.000235177 -0.000235191 10 1 0.000017382 0.000235273 -0.000235261 11 6 -0.000234549 -0.000089818 0.000658632 12 1 -0.000013497 0.000066738 0.000197115 13 6 -0.000234942 0.000089219 0.000658851 14 1 -0.000013268 -0.000066749 0.000197176 15 1 0.000015238 -0.000322212 -0.000329864 16 1 0.000014185 0.000322158 -0.000329828 ------------------------------------------------------------------- Cartesian Forces: Max 0.001004155 RMS 0.000348813 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 5.47221 # 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 1.233265 -0.757447 -0.089153 2 6 0 -0.084560 -1.390006 0.327006 3 6 0 -0.089331 1.389761 0.326799 4 6 0 1.230693 0.761655 -0.089137 5 1 0 2.040434 -1.130883 0.594597 6 1 0 1.489932 -1.118380 -1.120884 7 1 0 2.036470 1.137805 0.594768 8 1 0 1.486333 1.123469 -1.120814 9 1 0 -0.099626 2.469573 0.025050 10 1 0 -0.091173 -2.469905 0.025467 11 6 0 -1.243603 -0.671545 -0.260989 12 1 0 -2.065039 -1.273822 -0.669895 13 6 0 -1.245889 0.667233 -0.261103 14 1 0 -2.069379 1.266629 -0.670113 15 1 0 -0.174364 -1.355603 1.448305 16 1 0 -0.179088 1.355276 1.448101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519862 0.000000 3 C 2.555931 2.779772 0.000000 4 C 1.519104 2.555916 1.519863 0.000000 5 H 1.121824 2.157394 3.310779 2.169071 0.000000 6 H 1.122773 2.156198 3.298580 2.160148 1.801690 7 H 2.169071 3.310633 2.157387 1.121825 2.268691 8 H 2.160143 3.298704 2.156203 1.122773 2.886480 9 H 3.493322 3.871402 1.121228 2.167896 4.226999 10 H 2.167899 1.121227 3.871412 3.493342 2.580821 11 C 2.484307 1.485027 2.434506 2.864565 3.424604 12 H 3.388615 2.220272 3.462874 3.916924 4.298172 13 C 2.864522 2.434500 1.485026 2.484340 3.842572 14 H 3.916868 3.462869 2.220267 3.388659 4.923222 15 H 2.168637 1.125415 2.966822 2.969965 2.384250 16 H 2.970099 2.966877 1.125416 2.168633 3.440310 6 7 8 9 10 6 H 0.000000 7 H 2.886614 0.000000 8 H 2.241853 1.801687 0.000000 9 H 4.088186 2.580909 2.374924 0.000000 10 H 2.375002 4.226883 4.088377 4.939485 0.000000 11 C 2.900223 3.842518 3.378450 3.355164 2.155052 12 H 3.586833 4.923179 4.308431 4.284717 2.410454 13 C 3.378218 3.424592 2.900395 2.155048 3.355164 14 H 4.308150 4.298199 3.587021 2.410447 4.284719 15 H 3.070324 3.439971 3.937523 4.082060 1.809159 16 H 3.937548 2.384150 3.070291 1.809156 4.082110 11 12 13 14 15 11 C 0.000000 12 H 1.097588 0.000000 13 C 1.338780 2.146116 0.000000 14 H 2.146114 2.540454 1.097589 0.000000 15 H 2.129059 2.840442 2.856940 3.867154 0.000000 16 H 2.856953 3.867153 2.129047 2.840403 2.710883 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): 4.6925264 4.6752158 2.6448952 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 145.3971559288 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) = -0.108217764930E-01 A.U. after 10 cycles Convg = 0.4775D-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 0.000064460 -0.000070940 0.000322039 2 6 0.000011308 -0.000573655 -0.000613710 3 6 0.000009327 0.000573562 -0.000613724 4 6 0.000064056 0.000071122 0.000321782 5 1 -0.000067108 0.000019936 0.000040189 6 1 0.000061872 0.000026961 0.000113717 7 1 -0.000066967 -0.000020102 0.000040167 8 1 0.000061908 -0.000026744 0.000113593 9 1 0.000009543 -0.000252440 -0.000123431 10 1 0.000008683 0.000252495 -0.000123486 11 6 -0.000119506 -0.000098452 0.000441457 12 1 0.000022752 0.000054909 0.000139570 13 6 -0.000119910 0.000098183 0.000441589 14 1 0.000022952 -0.000054820 0.000139618 15 1 0.000018663 -0.000213605 -0.000319692 16 1 0.000017966 0.000213590 -0.000319676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613724 RMS 0.000233786 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.72167 # 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 1.235024 -0.757286 -0.083360 2 6 0 -0.083685 -1.398611 0.314357 3 6 0 -0.088485 1.398367 0.314150 4 6 0 1.232451 0.761500 -0.083347 5 1 0 2.034780 -1.129157 0.610290 6 1 0 1.507304 -1.116225 -1.112002 7 1 0 2.030821 1.136066 0.610449 8 1 0 1.503703 1.121369 -1.111935 9 1 0 -0.097032 2.470344 -0.015813 10 1 0 -0.088578 -2.470674 -0.015397 11 6 0 -1.246358 -0.671340 -0.253526 12 1 0 -2.077242 -1.270546 -0.648643 13 6 0 -1.248644 0.667020 -0.253637 14 1 0 -2.081572 1.263316 -0.648856 15 1 0 -0.174787 -1.395100 1.436128 16 1 0 -0.179643 1.394768 1.435918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519365 0.000000 3 C 2.560573 2.796982 0.000000 4 C 1.518788 2.560559 1.519367 0.000000 5 H 1.122073 2.155940 3.314262 2.167821 0.000000 6 H 1.122977 2.155339 3.302064 2.158593 1.801301 7 H 2.167821 3.314121 2.155934 1.122073 2.265227 8 H 2.158588 3.302183 2.155345 1.122977 2.883222 9 H 3.492353 3.883040 1.121642 2.166156 4.230015 10 H 2.166158 1.121642 3.883051 3.492375 2.588398 11 C 2.488695 1.484326 2.438568 2.868184 3.423688 12 H 3.399130 2.217665 3.464856 3.924645 4.302747 13 C 2.868145 2.438561 1.484325 2.488726 3.841028 14 H 3.924593 3.464851 2.217660 3.399172 4.924808 15 H 2.168690 1.125470 3.011601 2.989991 2.373799 16 H 2.990121 3.011656 1.125471 2.168687 3.457676 6 7 8 9 10 6 H 0.000000 7 H 2.883353 0.000000 8 H 2.237596 1.801299 0.000000 9 H 4.079092 2.588485 2.362958 0.000000 10 H 2.363031 4.229907 4.079280 4.941025 0.000000 11 C 2.918485 3.840972 3.393156 3.353749 2.152850 12 H 3.617663 4.924762 4.331174 4.279715 2.407507 13 C 3.392934 3.423674 2.918651 2.152846 3.353750 14 H 4.330907 4.302769 3.617844 2.407501 4.279717 15 H 3.065969 3.457347 3.955069 4.129870 1.808651 16 H 3.955094 2.373704 3.065935 1.808649 4.129921 11 12 13 14 15 11 C 0.000000 12 H 1.097968 0.000000 13 C 1.338362 2.144008 0.000000 14 H 2.144006 2.533866 1.097969 0.000000 15 H 2.127681 2.825087 2.874164 3.879454 0.000000 16 H 2.874178 3.879455 2.127669 2.825048 2.789871 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): 4.6785303 4.6758958 2.6287520 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 145.3035364081 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) = -0.109404017681E-01 A.U. after 10 cycles Convg = 0.4368D-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 0.000007812 -0.000078127 0.000172172 2 6 -0.000013736 -0.000336714 -0.000282625 3 6 -0.000014920 0.000336629 -0.000282672 4 6 0.000007488 0.000078129 0.000172125 5 1 -0.000055844 0.000015844 0.000005092 6 1 0.000021149 0.000021585 0.000094860 7 1 -0.000055748 -0.000016009 0.000005107 8 1 0.000021208 -0.000021495 0.000094799 9 1 0.000002523 -0.000262257 -0.000026281 10 1 0.000001634 0.000262270 -0.000026328 11 6 -0.000033625 -0.000106075 0.000252309 12 1 0.000051781 0.000045547 0.000091010 13 6 -0.000034014 0.000106030 0.000252344 14 1 0.000051954 -0.000045371 0.000091038 15 1 0.000021356 -0.000116063 -0.000306470 16 1 0.000020981 0.000116076 -0.000306479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336714 RMS 0.000145626 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.97113 # 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 1.236669 -0.757143 -0.077535 2 6 0 -0.082823 -1.406955 0.301625 3 6 0 -0.087652 1.406713 0.301414 4 6 0 1.234097 0.761363 -0.077517 5 1 0 2.028825 -1.127470 0.625970 6 1 0 1.524517 -1.114111 -1.102840 7 1 0 2.024862 1.134354 0.626146 8 1 0 1.520936 1.119321 -1.102759 9 1 0 -0.094569 2.470045 -0.056711 10 1 0 -0.086117 -2.470375 -0.056285 11 6 0 -1.248989 -0.671140 -0.245975 12 1 0 -2.088938 -1.267404 -0.627173 13 6 0 -1.251276 0.666812 -0.246087 14 1 0 -2.093258 1.260135 -0.627386 15 1 0 -0.175105 -1.434569 1.423028 16 1 0 -0.180100 1.434243 1.422807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518907 0.000000 3 C 2.565092 2.813671 0.000000 4 C 1.518507 2.565078 1.518909 0.000000 5 H 1.122307 2.154615 3.317664 2.166605 0.000000 6 H 1.123180 2.154489 3.305385 2.157089 1.800913 7 H 2.166605 3.317514 2.154610 1.122308 2.261828 8 H 2.157083 3.305512 2.154495 1.123180 2.880022 9 H 3.491041 3.893542 1.122041 2.164574 4.232844 10 H 2.164575 1.122040 3.893554 3.491067 2.596507 11 C 2.492843 1.483655 2.442502 2.871613 3.422367 12 H 3.409124 2.215093 3.466744 3.931993 4.306497 13 C 2.871572 2.442495 1.483654 2.492876 3.839140 14 H 3.931941 3.466739 2.215088 3.409167 4.925762 15 H 2.168802 1.125532 3.055903 3.009917 2.363667 16 H 3.010055 3.055964 1.125534 2.168799 3.475151 6 7 8 9 10 6 H 0.000000 7 H 2.880162 0.000000 8 H 2.233435 1.800911 0.000000 9 H 4.069643 2.596604 2.351281 0.000000 10 H 2.351356 4.232733 4.069846 4.940427 0.000000 11 C 2.936457 3.839077 3.407685 3.351948 2.150698 12 H 3.647851 4.925708 4.353599 4.274512 2.405066 13 C 3.407453 3.422348 2.936632 2.150693 3.351950 14 H 4.353320 4.306516 3.648042 2.405060 4.274515 15 H 3.061278 3.474801 3.972217 4.176376 1.808088 16 H 3.972243 2.363569 3.061238 1.808086 4.176433 11 12 13 14 15 11 C 0.000000 12 H 1.098342 0.000000 13 C 1.337955 2.141984 0.000000 14 H 2.141982 2.527542 1.098342 0.000000 15 H 2.126410 2.809630 2.891348 3.891650 0.000000 16 H 2.891366 3.891654 2.126399 2.809587 2.868816 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): 4.6768510 4.6647656 2.6132931 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 145.2137640893 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) = -0.109917151208E-01 A.U. after 10 cycles Convg = 0.4261D-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 -0.000033956 -0.000083558 0.000041780 2 6 -0.000034502 -0.000140771 0.000001823 3 6 -0.000034958 0.000140741 0.000001768 4 6 -0.000034201 0.000083558 0.000041944 5 1 -0.000045782 0.000012622 -0.000025264 6 1 -0.000013170 0.000017121 0.000078478 7 1 -0.000045838 -0.000012824 -0.000025303 8 1 -0.000013126 -0.000017178 0.000078617 9 1 -0.000003124 -0.000265959 0.000058286 10 1 -0.000004037 0.000265816 0.000058207 11 6 0.000032652 -0.000112801 0.000086133 12 1 0.000075526 0.000038285 0.000049086 13 6 0.000032286 0.000112934 0.000086112 14 1 0.000075660 -0.000038021 0.000049088 15 1 0.000023323 -0.000029885 -0.000290294 16 1 0.000023248 0.000029922 -0.000290460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290460 RMS 0.000098128 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 = 0.24951 NET REACTION COORDINATE UP TO THIS POINT = 6.22064 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000839 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 -6.22064 2 -0.12260 -5.97113 3 -0.12248 -5.72167 4 -0.12228 -5.47221 5 -0.12199 -5.22276 6 -0.12159 -4.97331 7 -0.12107 -4.72386 8 -0.12040 -4.47450 9 -0.11953 -4.22763 10 -0.11806 -3.98906 11 -0.11478 -3.74103 12 -0.10944 -3.49178 13 -0.10236 -3.24239 14 -0.09397 -2.99297 15 -0.08467 -2.74353 16 -0.07480 -2.49410 17 -0.06468 -2.24468 18 -0.05454 -1.99526 19 -0.04458 -1.74584 20 -0.03498 -1.49644 21 -0.02592 -1.24704 22 -0.01762 -0.99765 23 -0.01041 -0.74826 24 -0.00475 -0.49886 25 -0.00117 -0.24947 26 0.00000 0.00000 27 -0.00094 0.24939 28 -0.00326 0.49872 29 -0.00625 0.74804 30 -0.00940 0.99736 31 -0.01244 1.24669 32 -0.01525 1.49604 33 -0.01775 1.74543 34 -0.01995 1.99483 35 -0.02185 2.24426 36 -0.02347 2.49369 37 -0.02484 2.74311 38 -0.02599 2.99252 39 -0.02696 3.24191 40 -0.02777 3.49127 41 -0.02845 3.74061 42 -0.02903 3.98994 43 -0.02954 4.23926 44 -0.02998 4.48860 45 -0.03038 4.73796 46 -0.03074 4.98734 47 -0.03107 5.23673 48 -0.03138 5.48613 49 -0.03167 5.73555 50 -0.03195 5.98497 51 -0.03220 6.23439 52 -0.03245 6.48381 53 -0.03268 6.73324 54 -0.03291 6.98266 55 -0.03312 7.23208 56 -0.03333 7.48150 57 -0.03353 7.73092 58 -0.03372 7.98033 59 -0.03391 8.22974 60 -0.03409 8.47914 61 -0.03427 8.72856 62 -0.03444 8.97797 63 -0.03461 9.22739 64 -0.03478 9.47682 65 -0.03494 9.72624 66 -0.03510 9.97564 67 -0.03524 10.22503 68 -0.03539 10.47440 69 -0.03552 10.72377 70 -0.03565 10.97316 71 -0.03577 11.22256 72 -0.03589 11.47198 73 -0.03600 11.72139 74 -0.03610 11.97081 75 -0.03620 12.22022 76 -0.03630 12.46963 77 -0.03639 12.71903 78 -0.03647 12.96843 79 -0.03656 13.21783 80 -0.03663 13.46721 81 -0.03671 13.71660 82 -0.03678 13.96589 83 -0.03684 14.21525 84 -0.03690 14.46429 85 -0.03695 14.71363 86 -0.03699 14.96226 87 -0.03703 15.21022 -------------------------------------------------------------------------- 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 1.236669 -0.757143 -0.077535 2 6 0 -0.082823 -1.406955 0.301625 3 6 0 -0.087652 1.406713 0.301414 4 6 0 1.234097 0.761363 -0.077517 5 1 0 2.028825 -1.127470 0.625970 6 1 0 1.524517 -1.114111 -1.102840 7 1 0 2.024862 1.134354 0.626146 8 1 0 1.520936 1.119321 -1.102759 9 1 0 -0.094569 2.470045 -0.056711 10 1 0 -0.086117 -2.470375 -0.056285 11 6 0 -1.248989 -0.671140 -0.245975 12 1 0 -2.088938 -1.267404 -0.627173 13 6 0 -1.251276 0.666812 -0.246087 14 1 0 -2.093258 1.260135 -0.627386 15 1 0 -0.175105 -1.434569 1.423028 16 1 0 -0.180100 1.434243 1.422807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518907 0.000000 3 C 2.565092 2.813671 0.000000 4 C 1.518507 2.565078 1.518909 0.000000 5 H 1.122307 2.154615 3.317664 2.166605 0.000000 6 H 1.123180 2.154489 3.305385 2.157089 1.800913 7 H 2.166605 3.317514 2.154610 1.122308 2.261828 8 H 2.157083 3.305512 2.154495 1.123180 2.880022 9 H 3.491041 3.893542 1.122041 2.164574 4.232844 10 H 2.164575 1.122040 3.893554 3.491067 2.596507 11 C 2.492843 1.483655 2.442502 2.871613 3.422367 12 H 3.409124 2.215093 3.466744 3.931993 4.306497 13 C 2.871572 2.442495 1.483654 2.492876 3.839140 14 H 3.931941 3.466739 2.215088 3.409167 4.925762 15 H 2.168802 1.125532 3.055903 3.009917 2.363667 16 H 3.010055 3.055964 1.125534 2.168799 3.475151 6 7 8 9 10 6 H 0.000000 7 H 2.880162 0.000000 8 H 2.233435 1.800911 0.000000 9 H 4.069643 2.596604 2.351281 0.000000 10 H 2.351356 4.232733 4.069846 4.940427 0.000000 11 C 2.936457 3.839077 3.407685 3.351948 2.150698 12 H 3.647851 4.925708 4.353599 4.274512 2.405066 13 C 3.407453 3.422348 2.936632 2.150693 3.351950 14 H 4.353320 4.306516 3.648042 2.405060 4.274515 15 H 3.061278 3.474801 3.972217 4.176376 1.808088 16 H 3.972243 2.363569 3.061238 1.808086 4.176433 11 12 13 14 15 11 C 0.000000 12 H 1.098342 0.000000 13 C 1.337955 2.141984 0.000000 14 H 2.141982 2.527542 1.098342 0.000000 15 H 2.126410 2.809630 2.891348 3.891650 0.000000 16 H 2.891366 3.891654 2.126399 2.809587 2.868816 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): 4.6768510 4.6647656 2.6132931 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.42144 -1.15782 -1.15351 -0.88313 -0.83611 Alpha occ. eigenvalues -- -0.64909 -0.62438 -0.60059 -0.53205 -0.50180 Alpha occ. eigenvalues -- -0.50072 -0.47877 -0.47295 -0.42308 -0.42023 Alpha occ. eigenvalues -- -0.39661 -0.35164 Alpha virt. eigenvalues -- 0.04862 0.13675 0.14331 0.14439 0.15820 Alpha virt. eigenvalues -- 0.15968 0.16479 0.16617 0.17336 0.17788 Alpha virt. eigenvalues -- 0.18067 0.18472 0.18956 0.19431 0.19504 Alpha virt. eigenvalues -- 0.21304 0.22242 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149957 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129434 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.129433 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.149956 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.924555 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922200 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.924557 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.922201 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 0.917461 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.167291 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875939 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 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 C 4.167290 0.000000 0.000000 0.000000 14 H 0.000000 0.875939 0.000000 0.000000 15 H 0.000000 0.000000 0.913163 0.000000 16 H 0.000000 0.000000 0.000000 0.913164 Mulliken atomic charges: 1 1 C -0.149957 2 C -0.129434 3 C -0.129433 4 C -0.149956 5 H 0.075445 6 H 0.077800 7 H 0.075443 8 H 0.077799 9 H 0.082539 10 H 0.082539 11 C -0.167291 12 H 0.124061 13 C -0.167290 14 H 0.124061 15 H 0.086837 16 H 0.086836 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003289 2 C 0.039942 3 C 0.039941 4 C 0.003287 11 C -0.043230 13 C -0.043229 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.023386 2 C -0.015030 3 C -0.015032 4 C -0.023384 5 H 0.011027 6 H 0.014423 7 H 0.011024 8 H 0.014423 9 H 0.024774 10 H 0.024775 11 C -0.129248 12 H 0.097312 13 C -0.129242 14 H 0.097311 15 H 0.020129 16 H 0.020128 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.002064 2 C 0.029874 3 C 0.029870 4 C 0.002062 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.031935 12 H 0.000000 13 C -0.031931 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2041 Y= 0.0004 Z= 0.1330 Tot= 0.2436 N-N= 1.452137640893D+02 E-N=-2.460012414045D+02 KE=-2.164044498849D+01 Exact polarizability: 43.673 -0.034 63.456 4.366 0.005 37.292 Approx polarizability: 26.956 -0.029 43.767 2.904 0.003 24.595 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033956 -0.000083558 0.000041780 2 6 -0.000034502 -0.000140771 0.000001823 3 6 -0.000034958 0.000140741 0.000001768 4 6 -0.000034201 0.000083558 0.000041944 5 1 -0.000045782 0.000012622 -0.000025264 6 1 -0.000013170 0.000017121 0.000078478 7 1 -0.000045838 -0.000012824 -0.000025303 8 1 -0.000013126 -0.000017178 0.000078617 9 1 -0.000003124 -0.000265959 0.000058286 10 1 -0.000004037 0.000265816 0.000058207 11 6 0.000032652 -0.000112801 0.000086133 12 1 0.000075526 0.000038285 0.000049086 13 6 0.000032286 0.000112934 0.000086112 14 1 0.000075660 -0.000038021 0.000049088 15 1 0.000023323 -0.000029885 -0.000290294 16 1 0.000023248 0.000029922 -0.000290460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290460 RMS 0.000098128 This type of calculation cannot be archived. WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 4 minutes 20.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 06 17:16:01 2012.