Entering Link 1 = C:\G09W\l1.exe PID= 2836. 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 05-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\Cis-butadiene\Diel s_Alder_IRC.chk --------------------------------------------------- # irc=(maxpoints=100,calcall) am1 geom=connectivity --------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=100,44=3,57=2,71=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=100,44=3,71=1/23(3); 2/29=1/2; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,42=100,44=3,71=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99/5=20/99; --------------- diels_alder_IRC --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.38242 1.41451 0.51238 C 1.25525 0.69945 -0.28571 H 1.8414 1.22338 -1.05813 C 1.25588 -0.69832 -0.28585 C 0.38379 -1.41432 0.51219 H 1.84245 -1.22157 -1.05842 C -1.4553 0.69097 -0.25281 C -1.45483 -0.69211 -0.25247 H -1.30161 1.24195 -1.19213 H -1.99856 1.24101 0.53054 H -1.99753 -1.24215 0.53126 H -1.30088 -1.24347 -1.19152 H 0.27102 -2.49825 0.36861 H 0.08644 -1.04794 1.50712 H 0.08523 1.04761 1.50718 H 0.2688 2.49839 0.3691 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 0.382417 1.414508 0.512381 2 6 0 1.255251 0.699449 -0.285712 3 1 0 1.841398 1.223381 -1.058131 4 6 0 1.255883 -0.698321 -0.285853 5 6 0 0.383788 -1.414319 0.512189 6 1 0 1.842450 -1.221567 -1.058419 7 6 0 -1.455302 0.690972 -0.252806 8 6 0 -1.454832 -0.692114 -0.252467 9 1 0 -1.301606 1.241946 -1.192131 10 1 0 -1.998561 1.241011 0.530539 11 1 0 -1.997527 -1.242152 0.531264 12 1 0 -1.300881 -1.243472 -1.191520 13 1 0 0.271025 -2.498250 0.368611 14 1 0 0.086438 -1.047943 1.507123 15 1 0 0.085233 1.047613 1.507176 16 1 0 0.268798 2.498389 0.369096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382063 0.000000 3 H 2.152129 1.102136 0.000000 4 C 2.421604 1.397771 2.152250 0.000000 5 C 2.828828 2.421593 3.398234 1.382054 0.000000 6 H 3.398235 2.152251 2.444948 1.102137 2.152128 7 C 2.118071 2.710765 3.435147 3.046596 2.898227 8 C 2.897988 3.046655 3.896582 2.710927 2.118207 9 H 2.402306 2.766480 3.145914 3.335674 3.577849 10 H 2.387360 3.398065 4.155655 3.875423 3.567450 11 H 3.566838 3.875284 4.831394 3.398250 2.387607 12 H 3.577937 3.336052 3.997133 2.766670 2.402066 13 H 3.916983 3.409123 4.283947 2.153604 1.099198 14 H 2.672224 2.762926 3.849588 2.169009 1.101155 15 H 1.101158 2.169011 3.113810 2.762909 2.672124 16 H 1.099199 2.153612 2.477033 3.409143 3.917013 6 7 8 9 10 6 H 0.000000 7 C 3.896406 0.000000 8 C 3.435396 1.383086 0.000000 9 H 3.996481 1.099785 2.155699 0.000000 10 H 4.831401 1.100592 2.155391 1.858316 0.000000 11 H 4.156072 2.155398 1.100588 3.102441 2.483163 12 H 3.146224 2.155714 1.099780 2.485419 3.102402 13 H 2.477037 3.679334 2.574188 4.347200 4.377135 14 H 3.113797 2.915156 2.366069 3.802135 3.246574 15 H 3.849581 2.366004 2.914584 3.040945 2.309420 16 H 4.283953 2.574110 3.679206 2.546026 2.597688 11 12 13 14 15 11 H 0.000000 12 H 1.858306 0.000000 13 H 2.598185 2.545459 0.000000 14 H 2.309313 3.040651 1.853017 0.000000 15 H 3.245508 3.801756 3.728807 2.095557 0.000000 16 H 4.376549 4.347522 4.996640 3.728919 1.853017 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): 4.3754248 3.8607180 2.4547450 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 142.2033947197 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) = 0.111659923861 A.U. after 14 cycles Convg = 0.5707D-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=3.95D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.69D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.57D-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=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.95D-08 Max=2.13D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.76D-09 Max=3.21D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.73 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.36462 -1.17055 -1.10544 -0.89128 -0.80935 Alpha occ. eigenvalues -- -0.68399 -0.61832 -0.58395 -0.53123 -0.51035 Alpha occ. eigenvalues -- -0.49729 -0.46886 -0.45569 -0.43862 -0.42468 Alpha occ. eigenvalues -- -0.32492 -0.32399 Alpha virt. eigenvalues -- 0.02326 0.03375 0.10688 0.15311 0.15500 Alpha virt. eigenvalues -- 0.16093 0.16348 0.16843 0.16964 0.18781 Alpha virt. eigenvalues -- 0.18941 0.19145 0.20516 0.20543 0.20730 Alpha virt. eigenvalues -- 0.21906 0.22253 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169146 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165086 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.878509 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165080 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169165 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878508 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.212250 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212291 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891931 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895440 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895447 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891926 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897592 0.000000 0.000000 0.000000 14 H 0.000000 0.890016 0.000000 0.000000 15 H 0.000000 0.000000 0.890021 0.000000 16 H 0.000000 0.000000 0.000000 0.897591 Mulliken atomic charges: 1 1 C -0.169146 2 C -0.165086 3 H 0.121491 4 C -0.165080 5 C -0.169165 6 H 0.121492 7 C -0.212250 8 C -0.212291 9 H 0.108069 10 H 0.104560 11 H 0.104553 12 H 0.108074 13 H 0.102408 14 H 0.109984 15 H 0.109979 16 H 0.102409 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043242 2 C -0.043595 4 C -0.043588 5 C 0.043227 7 C 0.000379 8 C 0.000336 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.032864 2 C -0.168942 3 H 0.101515 4 C -0.168906 5 C -0.032892 6 H 0.101511 7 C -0.128961 8 C -0.129023 9 H 0.052524 10 H 0.064413 11 H 0.064393 12 H 0.052543 13 H 0.067313 14 H 0.045014 15 H 0.045001 16 H 0.067322 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079460 2 C -0.067427 3 H 0.000000 4 C -0.067395 5 C 0.079435 6 H 0.000000 7 C -0.012024 8 C -0.012087 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5523 Y= -0.0001 Z= 0.1234 Tot= 0.5659 N-N= 1.422033947197D+02 E-N=-2.403774827742D+02 KE=-2.139970515461D+01 Exact polarizability: 66.768 -0.004 74.373 -8.385 -0.004 41.060 Approx polarizability: 55.379 -0.003 63.273 -7.284 -0.004 28.383 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 -0.000064621 -0.000040348 -0.000049317 2 6 -0.000212508 -0.000200490 -0.000048987 3 1 -0.000005425 -0.000062261 0.000256870 4 6 -0.000212378 0.000204511 -0.000047150 5 6 -0.000071629 0.000037467 -0.000044740 6 1 -0.000006347 0.000062466 0.000256487 7 6 -0.000101836 0.000024522 0.000099652 8 6 -0.000096140 -0.000029845 0.000092352 9 1 -0.000027971 -0.000166490 0.000062441 10 1 -0.000072304 -0.000163236 -0.000217809 11 1 -0.000070315 0.000164182 -0.000216838 12 1 -0.000032222 0.000167730 0.000056274 13 1 0.000151610 0.000192349 0.000075948 14 1 0.000334526 -0.000089004 -0.000175383 15 1 0.000337150 0.000091372 -0.000173403 16 1 0.000150409 -0.000192925 0.000073604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337150 RMS 0.000146453 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 0.2499 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 0.339288 1.409870 0.511860 2 6 0 1.230313 0.694476 -0.284084 3 1 0 1.820882 1.226055 -1.047689 4 6 0 1.230940 -0.693371 -0.284223 5 6 0 0.340657 -1.409719 0.511674 6 1 0 1.821941 -1.224263 -1.047973 7 6 0 -1.466544 0.697878 -0.242812 8 6 0 -1.466071 -0.699033 -0.242478 9 1 0 -1.339906 1.238739 -1.192827 10 1 0 -2.036593 1.237678 0.529551 11 1 0 -2.035546 -1.238863 0.530280 12 1 0 -1.339203 -1.240296 -1.192226 13 1 0 0.240389 -2.495549 0.369785 14 1 0 0.073765 -1.052100 1.519359 15 1 0 0.072552 1.051754 1.519412 16 1 0 0.238168 2.495661 0.370271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392566 0.000000 3 H 2.158959 1.102017 0.000000 4 C 2.419177 1.387847 2.148280 0.000000 5 C 2.819589 2.419164 3.401468 1.392556 0.000000 6 H 3.401470 2.148281 2.450319 1.102017 2.158958 7 C 2.082664 2.697175 3.425489 3.035410 2.877011 8 C 2.876772 3.035471 3.893378 2.697340 2.082807 9 H 2.398945 2.779939 3.164144 3.341835 3.569866 10 H 2.382178 3.410241 4.167485 3.881746 3.558138 11 H 3.557521 3.881600 4.841265 3.410412 2.382410 12 H 3.569961 3.342226 4.011224 2.780149 2.398731 13 H 3.909253 3.403491 4.284569 2.157954 1.099642 14 H 2.673359 2.764152 3.851252 2.172705 1.102066 15 H 1.102069 2.172707 3.110795 2.764132 2.673250 16 H 1.099643 2.157962 2.475377 3.403511 3.909283 6 7 8 9 10 6 H 0.000000 7 C 3.893205 0.000000 8 C 3.425743 1.396911 0.000000 9 H 4.010566 1.100499 2.161953 0.000000 10 H 4.841283 1.101310 2.161567 1.857945 0.000000 11 H 4.167890 2.161573 1.101305 3.097018 2.476541 12 H 3.164474 2.161972 1.100493 2.479035 3.096971 13 H 2.475382 3.672447 2.552321 4.345572 4.375746 14 H 3.110780 2.922366 2.366394 3.821303 3.267478 15 H 3.851245 2.366322 2.921792 3.063698 2.337281 16 H 4.284576 2.552242 3.672324 2.552146 2.604310 11 12 13 14 15 11 H 0.000000 12 H 1.857936 0.000000 13 H 2.604784 2.551597 0.000000 14 H 2.337167 3.063428 1.852789 0.000000 15 H 3.266402 3.820933 3.732716 2.103854 0.000000 16 H 4.375162 4.345903 4.991210 3.732832 1.852788 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): 4.3895484 3.8959381 2.4711480 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 142.3038602345 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) = 0.110465106419 A.U. after 13 cycles Convg = 0.3230D-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=2.71D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.99D-03 Max=2.94D-02 LinEq1: Iter= 3 NonCon= 51 RMS=6.76D-04 Max=9.66D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.66D-04 Max=2.03D-03 LinEq1: Iter= 5 NonCon= 51 RMS=2.10D-05 Max=9.34D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.51D-06 Max=1.06D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.16D-07 Max=9.96D-07 LinEq1: Iter= 8 NonCon= 11 RMS=2.68D-08 Max=1.96D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.55D-09 Max=3.09D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 61.39 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 -0.014405499 -0.003705771 -0.003195608 2 6 0.001506776 -0.004332716 -0.002208789 3 1 0.000460777 0.000110792 0.000806458 4 6 0.001503148 0.004338469 -0.002205750 5 6 -0.014414125 0.003691097 -0.003186087 6 1 0.000460300 -0.000110328 0.000806307 7 6 0.012765191 0.007002376 0.005347196 8 6 0.012775170 -0.006996861 0.005335923 9 1 -0.000897539 -0.000550333 -0.000057450 10 1 -0.000811380 -0.000554922 -0.000744994 11 1 -0.000808890 0.000554403 -0.000743519 12 1 -0.000903461 0.000551433 -0.000064168 13 1 -0.000051388 0.000385632 -0.000067181 14 1 0.001435608 -0.000520742 0.000122513 15 1 0.001437465 0.000523819 0.000124607 16 1 -0.000052154 -0.000386350 -0.000069458 ------------------------------------------------------------------- Cartesian Forces: Max 0.014414125 RMS 0.004582849 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 = 0.24968 NET REACTION COORDINATE UP TO THIS POINT = 0.24968 # 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 0.322928 1.405667 0.507835 2 6 0 1.232028 0.689511 -0.286568 3 1 0 1.828939 1.228916 -1.038925 4 6 0 1.232648 -0.688402 -0.286703 5 6 0 0.324287 -1.405530 0.507657 6 1 0 1.829996 -1.227119 -1.039207 7 6 0 -1.451784 0.705484 -0.236640 8 6 0 -1.451301 -0.706633 -0.236324 9 1 0 -1.351467 1.233891 -1.197132 10 1 0 -2.050089 1.233194 0.522924 11 1 0 -2.049011 -1.234403 0.523659 12 1 0 -1.350833 -1.235430 -1.196584 13 1 0 0.239221 -2.493242 0.368378 14 1 0 0.090615 -1.057116 1.527018 15 1 0 0.089427 1.056808 1.527088 16 1 0 0.236990 2.493348 0.368833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403716 0.000000 3 H 2.166051 1.101499 0.000000 4 C 2.417438 1.377913 2.144180 0.000000 5 C 2.811197 2.417433 3.405319 1.403710 0.000000 6 H 3.405313 2.144178 2.456035 1.101500 2.166051 7 C 2.047951 2.684324 3.417716 3.025161 2.857409 8 C 2.857179 3.025226 3.892363 2.684484 2.048091 9 H 2.395833 2.792834 3.184342 3.346901 3.561039 10 H 2.379324 3.423910 4.181656 3.889009 3.549755 11 H 3.549129 3.888847 4.852639 3.424047 2.379514 12 H 3.561167 3.347341 4.026016 2.793116 2.395704 13 H 3.902301 3.397725 4.285110 2.161823 1.099888 14 H 2.675445 2.764530 3.851204 2.174804 1.102312 15 H 1.102316 2.174808 3.104825 2.764516 2.675351 16 H 1.099890 2.161824 2.472827 3.397734 3.902326 6 7 8 9 10 6 H 0.000000 7 C 3.892190 0.000000 8 C 3.417958 1.412117 0.000000 9 H 4.025322 1.100828 2.167661 0.000000 10 H 4.852675 1.101538 2.167472 1.856520 0.000000 11 H 4.182021 2.167463 1.101533 3.088716 2.467598 12 H 3.184730 2.167678 1.100827 2.469321 3.088652 13 H 2.472838 3.668432 2.532884 4.344265 4.376203 14 H 3.104812 2.931935 2.368485 3.840483 3.291860 15 H 3.851204 2.368437 2.931413 3.086893 2.370018 16 H 4.285105 2.532788 3.668300 2.561577 2.615810 11 12 13 14 15 11 H 0.000000 12 H 1.856527 0.000000 13 H 2.616256 2.561146 0.000000 14 H 2.369844 3.086677 1.851213 0.000000 15 H 3.290811 3.840194 3.737366 2.113924 0.000000 16 H 4.375604 4.344594 4.986591 3.737461 1.851210 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): 4.4020965 3.9285304 2.4857404 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 142.3914723444 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) = 0.106859294919 A.U. after 13 cycles Convg = 0.3000D-08 -V/T = 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.48D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.65D-03 Max=2.07D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.23D-04 Max=5.61D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.05D-04 Max=1.43D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.61D-05 Max=1.01D-04 LinEq1: Iter= 6 NonCon= 51 RMS=2.25D-06 Max=1.31D-05 LinEq1: Iter= 7 NonCon= 51 RMS=1.87D-07 Max=8.60D-07 LinEq1: Iter= 8 NonCon= 7 RMS=2.11D-08 Max=1.37D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=2.21D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 61.05 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 -0.028574511 -0.007607029 -0.007090005 2 6 0.002884264 -0.007149424 -0.004064520 3 1 0.001068615 0.000403598 0.001202445 4 6 0.002876271 0.007153234 -0.004060253 5 6 -0.028582677 0.007585081 -0.007080266 6 1 0.001069277 -0.000403092 0.001202987 7 6 0.026041187 0.012958096 0.010865847 8 6 0.026051354 -0.012940360 0.010848905 9 1 -0.001620371 -0.000714410 -0.000368936 10 1 -0.001572231 -0.000730363 -0.000988437 11 1 -0.001570627 0.000726718 -0.000987781 12 1 -0.001625057 0.000715324 -0.000370703 13 1 -0.000376251 0.000385768 -0.000291302 14 1 0.002153351 -0.000796041 0.000737285 15 1 0.002153384 0.000798796 0.000737231 16 1 -0.000375978 -0.000385896 -0.000292498 ------------------------------------------------------------------- Cartesian Forces: Max 0.028582677 RMS 0.009084673 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 = 0.24983 NET REACTION COORDINATE UP TO THIS POINT = 0.49951 # 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 0.306309 1.401266 0.503511 2 6 0 1.233636 0.685451 -0.288895 3 1 0 1.836689 1.231982 -1.030644 4 6 0 1.234252 -0.684341 -0.289028 5 6 0 0.307664 -1.401141 0.503339 6 1 0 1.837751 -1.230181 -1.030923 7 6 0 -1.436530 0.712829 -0.230257 8 6 0 -1.436041 -0.713968 -0.229949 9 1 0 -1.362199 1.229368 -1.200386 10 1 0 -2.061303 1.228654 0.517077 11 1 0 -2.060214 -1.229886 0.517815 12 1 0 -1.361594 -1.230905 -1.199854 13 1 0 0.236415 -2.490793 0.366217 14 1 0 0.104739 -1.062094 1.533200 15 1 0 0.103548 1.061801 1.533271 16 1 0 0.234187 2.490898 0.366665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414296 0.000000 3 H 2.173557 1.101163 0.000000 4 C 2.416392 1.369792 2.141312 0.000000 5 C 2.802407 2.416387 3.409451 1.414289 0.000000 6 H 3.409445 2.141310 2.462163 1.101164 2.173558 7 C 2.012424 2.670949 3.409413 3.014732 2.837119 8 C 2.836893 3.014801 3.890834 2.671111 2.012567 9 H 2.390970 2.804464 3.203389 3.351778 3.551155 10 H 2.373935 3.435300 4.194019 3.894873 3.539494 11 H 3.538869 3.894707 4.862547 3.435421 2.374107 12 H 3.551292 3.352236 4.040230 2.804773 2.390872 13 H 3.895107 3.392956 4.286158 2.165247 1.100555 14 H 2.677504 2.765566 3.851718 2.176927 1.103062 15 H 1.103066 2.176931 3.099419 2.765552 2.677407 16 H 1.100557 2.165247 2.470902 3.392964 3.895131 6 7 8 9 10 6 H 0.000000 7 C 3.890664 0.000000 8 C 3.409655 1.426797 0.000000 9 H 4.039527 1.101584 2.173420 0.000000 10 H 4.862591 1.102237 2.173196 1.854299 0.000000 11 H 4.194367 2.173186 1.102232 3.080158 2.458540 12 H 3.203802 2.173438 1.101581 2.460273 3.080077 13 H 2.470915 3.663021 2.511898 4.341591 4.374535 14 H 3.099405 2.938646 2.367253 3.856838 3.312366 15 H 3.851718 2.367203 2.938134 3.106344 2.397305 16 H 4.286152 2.511800 3.662891 2.568182 2.623958 11 12 13 14 15 11 H 0.000000 12 H 1.854308 0.000000 13 H 2.624381 2.567787 0.000000 14 H 2.397119 3.106157 1.849424 0.000000 15 H 3.311320 3.856567 3.741737 2.123895 0.000000 16 H 4.373940 4.341925 4.981691 3.741832 1.849420 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): 4.4151622 3.9637311 2.5008541 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 142.4949411791 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) = 0.101162792066 A.U. after 13 cycles Convg = 0.2138D-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=3.39D-01 Max=3.69D+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=4.03D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.55D-05 Max=8.32D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.15D-05 Max=1.20D-04 LinEq1: Iter= 6 NonCon= 51 RMS=1.55D-06 Max=8.45D-06 LinEq1: Iter= 7 NonCon= 39 RMS=1.49D-07 Max=8.44D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.75D-08 Max=9.35D-08 LinEq1: Iter= 9 NonCon= 0 RMS=2.27D-09 Max=1.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.00 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 -0.039717264 -0.011007640 -0.010815569 2 6 0.003307911 -0.008264619 -0.005226172 3 1 0.001554561 0.000620139 0.001743704 4 6 0.003299068 0.008268729 -0.005221534 5 6 -0.039727491 0.010977492 -0.010801862 6 1 0.001555669 -0.000619369 0.001744433 7 6 0.036790361 0.016916176 0.015520331 8 6 0.036802327 -0.016889297 0.015501041 9 1 -0.002013270 -0.001005934 -0.000414846 10 1 -0.001992807 -0.001022758 -0.001252001 11 1 -0.001990966 0.001018269 -0.001251344 12 1 -0.002018663 0.001006407 -0.000417473 13 1 -0.000638306 0.000549025 -0.000470875 14 1 0.002713626 -0.001040467 0.000916874 15 1 0.002712763 0.001043227 0.000917133 16 1 -0.000637520 -0.000549380 -0.000471842 ------------------------------------------------------------------- Cartesian Forces: Max 0.039727491 RMS 0.012632985 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 = 0.24984 NET REACTION COORDINATE UP TO THIS POINT = 0.74935 # 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 0.289620 1.396578 0.498744 2 6 0 1.234885 0.682200 -0.291014 3 1 0 1.844687 1.235273 -1.021782 4 6 0 1.235498 -0.681087 -0.291144 5 6 0 0.290970 -1.396466 0.498578 6 1 0 1.845755 -1.233467 -1.022058 7 6 0 -1.420935 0.719683 -0.223642 8 6 0 -1.420441 -0.720810 -0.223342 9 1 0 -1.371568 1.224486 -1.202618 10 1 0 -2.071018 1.223722 0.511450 11 1 0 -2.069919 -1.224975 0.512191 12 1 0 -1.370988 -1.226021 -1.202098 13 1 0 0.232887 -2.488035 0.363671 14 1 0 0.117535 -1.066939 1.537967 15 1 0 0.116339 1.066658 1.538039 16 1 0 0.230663 2.488137 0.364116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423931 0.000000 3 H 2.180884 1.100805 0.000000 4 C 2.415637 1.363287 2.139481 0.000000 5 C 2.793045 2.415633 3.413441 1.423924 0.000000 6 H 3.413435 2.139479 2.468740 1.100806 2.180885 7 C 1.976367 2.656939 3.401051 3.003889 2.816080 8 C 2.815857 3.003960 3.889065 2.657101 1.976514 9 H 2.384070 2.814017 3.221352 3.355411 3.539419 10 H 2.366992 3.444733 4.205196 3.899423 3.527681 11 H 3.527058 3.899254 4.871348 3.444842 2.367148 12 H 3.539563 3.355884 4.053523 2.814349 2.384000 13 H 3.887375 3.388657 4.287237 2.167734 1.101406 14 H 2.679275 2.766428 3.851694 2.178157 1.104083 15 H 1.104087 2.178161 3.093267 2.766413 2.679171 16 H 1.101409 2.167733 2.468898 3.388664 3.887398 6 7 8 9 10 6 H 0.000000 7 C 3.888898 0.000000 8 C 3.401294 1.440493 0.000000 9 H 4.052814 1.102568 2.178427 0.000000 10 H 4.871399 1.103187 2.178158 1.851285 0.000000 11 H 4.205531 2.178147 1.103182 3.070524 2.448696 12 H 3.221786 2.178448 1.102564 2.450507 3.070428 13 H 2.468912 3.656435 2.490214 4.337090 4.371150 14 H 3.093251 2.943157 2.363765 3.870253 3.330259 15 H 3.851695 2.363710 2.942652 3.122495 2.421381 16 H 4.287230 2.490114 3.656309 2.572667 2.630245 11 12 13 14 15 11 H 0.000000 12 H 1.851295 0.000000 13 H 2.630645 2.572301 0.000000 14 H 2.421187 3.122334 1.847103 0.000000 15 H 3.329215 3.869997 3.745473 2.133597 0.000000 16 H 4.370561 4.337429 4.976173 3.745569 1.847097 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): 4.4300833 4.0016864 2.5167026 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 142.6224298551 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) = 0.939170809343E-01 A.U. after 12 cycles Convg = 0.3289D-08 -V/T = 1.0044 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.22D-01 Max=3.45D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.95D-02 Max=2.35D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.31D-03 Max=2.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=3.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=6.99D-05 Max=8.57D-04 LinEq1: Iter= 5 NonCon= 51 RMS=9.86D-06 Max=9.48D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.24D-06 Max=8.15D-06 LinEq1: Iter= 7 NonCon= 23 RMS=1.35D-07 Max=8.10D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.54D-08 Max=7.40D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=9.74D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 58.61 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 -0.047626733 -0.013884815 -0.014204495 2 6 0.002951338 -0.007918288 -0.005685439 3 1 0.001915870 0.000796160 0.002223663 4 6 0.002943039 0.007922099 -0.005680617 5 6 -0.047638927 0.013848630 -0.014188120 6 1 0.001917275 -0.000795200 0.002224484 7 6 0.044881393 0.018804330 0.019200285 8 6 0.044894373 -0.018770949 0.019178283 9 1 -0.002049280 -0.001261003 -0.000298950 10 1 -0.002039241 -0.001283535 -0.001398432 11 1 -0.002037500 0.001278586 -0.001397707 12 1 -0.002055199 0.001261755 -0.000301774 13 1 -0.000934093 0.000717891 -0.000654139 14 1 0.002905979 -0.001176736 0.000818899 15 1 0.002904663 0.001179506 0.000819079 16 1 -0.000932955 -0.000718432 -0.000655021 ------------------------------------------------------------------- Cartesian Forces: Max 0.047638927 RMS 0.015190126 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24984 NET REACTION COORDINATE UP TO THIS POINT = 0.99919 # 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 0.272917 1.391612 0.493524 2 6 0 1.235751 0.679664 -0.292910 3 1 0 1.852832 1.238755 -1.012319 4 6 0 1.236361 -0.678550 -0.293039 5 6 0 0.274264 -1.391512 0.493363 6 1 0 1.853906 -1.236945 -1.012591 7 6 0 -1.405046 0.725998 -0.216806 8 6 0 -1.404548 -0.727113 -0.216513 9 1 0 -1.379319 1.219293 -1.203817 10 1 0 -2.079042 1.218469 0.506158 11 1 0 -2.077936 -1.219741 0.506902 12 1 0 -1.378764 -1.220825 -1.203309 13 1 0 0.228603 -2.484960 0.360732 14 1 0 0.128848 -1.071532 1.541280 15 1 0 0.127647 1.071262 1.541352 16 1 0 0.226384 2.485061 0.361173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432619 0.000000 3 H 2.187935 1.100419 0.000000 4 C 2.415051 1.358214 2.138564 0.000000 5 C 2.783124 2.415047 3.417201 1.432611 0.000000 6 H 3.417195 2.138562 2.475700 1.100419 2.187935 7 C 1.939889 2.642299 3.392570 2.992590 2.794328 8 C 2.794108 2.992664 3.886961 2.642464 1.940041 9 H 2.374983 2.821266 3.237878 3.357545 3.525771 10 H 2.358358 3.452054 4.214952 3.902473 3.514287 11 H 3.513667 3.902302 4.878850 3.452153 2.358502 12 H 3.525921 3.358030 4.065614 2.821618 2.374938 13 H 3.879099 3.384736 4.288291 2.169357 1.102409 14 H 2.680601 2.766979 3.851027 2.178473 1.105288 15 H 1.105292 2.178477 3.086350 2.766962 2.680491 16 H 1.102412 2.169356 2.466798 3.384742 3.879121 6 7 8 9 10 6 H 0.000000 7 C 3.886796 0.000000 8 C 3.392815 1.453111 0.000000 9 H 4.064901 1.103717 2.182636 0.000000 10 H 4.878908 1.104299 2.182312 1.847601 0.000000 11 H 4.215275 2.182301 1.104294 3.059986 2.438210 12 H 3.238331 2.182658 1.103713 2.440117 3.059873 13 H 2.466813 3.648645 2.467878 4.330672 4.365978 14 H 3.086332 2.945303 2.357915 3.880464 3.345199 15 H 3.851028 2.357854 2.944803 3.135094 2.441879 16 H 4.288284 2.467777 3.648523 2.574810 2.634439 11 12 13 14 15 11 H 0.000000 12 H 1.847611 0.000000 13 H 2.634819 2.574469 0.000000 14 H 2.441680 3.134956 1.844295 0.000000 15 H 3.344156 3.880219 3.748436 2.142794 0.000000 16 H 4.365397 4.331015 4.970022 3.748535 1.844288 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): 4.4471077 4.0425721 2.5333830 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 142.7761595273 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) = 0.855876644204E-01 A.U. after 12 cycles Convg = 0.3079D-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=4.74D-02 Max=2.21D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.21D-03 Max=2.25D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.60D-04 Max=2.78D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.44D-05 Max=6.29D-04 LinEq1: Iter= 5 NonCon= 51 RMS=7.25D-06 Max=7.02D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.11D-06 Max=7.40D-06 LinEq1: Iter= 7 NonCon= 19 RMS=1.32D-07 Max=6.49D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.30D-08 Max=6.22D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.54D-09 Max=8.10D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 57.13 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 -0.053045414 -0.016277017 -0.017248580 2 6 0.002110109 -0.006866040 -0.005659067 3 1 0.002159508 0.000934465 0.002628764 4 6 0.002102955 0.006869078 -0.005654150 5 6 -0.053059548 0.016236855 -0.017230398 6 1 0.002161104 -0.000933383 0.002629640 7 6 0.050871669 0.019246158 0.022062012 8 6 0.050885040 -0.019208149 0.022037842 9 1 -0.001832596 -0.001461358 -0.000093040 10 1 -0.001826463 -0.001484842 -0.001426000 11 1 -0.001824982 0.001479779 -0.001425325 12 1 -0.001838715 0.001462572 -0.000095950 13 1 -0.001245577 0.000874434 -0.000834888 14 1 0.002814307 -0.001217308 0.000572392 15 1 0.002812789 0.001219946 0.000572497 16 1 -0.001244185 -0.000875189 -0.000835751 ------------------------------------------------------------------- Cartesian Forces: Max 0.053059548 RMS 0.017007860 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 = 0.24984 NET REACTION COORDINATE UP TO THIS POINT = 1.24903 # 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 0.256254 1.386395 0.487872 2 6 0 1.236243 0.677717 -0.294589 3 1 0 1.860993 1.242384 -1.002307 4 6 0 1.236851 -0.676603 -0.294717 5 6 0 0.257595 -1.386309 0.487717 6 1 0 1.862073 -1.240570 -1.002576 7 6 0 -1.388919 0.731776 -0.209774 8 6 0 -1.388417 -0.732879 -0.209489 9 1 0 -1.385347 1.213877 -1.204037 10 1 0 -2.085284 1.213002 0.501337 11 1 0 -2.084172 -1.214293 0.502083 12 1 0 -1.384813 -1.215404 -1.203541 13 1 0 0.223562 -2.481598 0.357402 14 1 0 0.138544 -1.075787 1.543204 15 1 0 0.137337 1.075526 1.543277 16 1 0 0.221348 2.481695 0.357840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440434 0.000000 3 H 2.194666 1.100011 0.000000 4 C 2.414535 1.354320 2.138398 0.000000 5 C 2.772704 2.414530 3.420684 1.440426 0.000000 6 H 3.420678 2.138395 2.482954 1.100012 2.194667 7 C 1.903111 2.627088 3.383896 2.980841 2.771964 8 C 2.771747 2.980916 3.884441 2.627254 1.903267 9 H 2.363720 2.826181 3.252726 3.358080 3.510308 10 H 2.347987 3.457248 4.223139 3.903958 3.499383 11 H 3.498768 3.903786 4.884954 3.457339 2.348121 12 H 3.510462 3.358577 4.076331 2.826552 2.363698 13 H 3.870331 3.381108 4.289292 2.170259 1.103539 14 H 2.681403 2.767165 3.849723 2.177976 1.106638 15 H 1.106643 2.177980 3.078770 2.767147 2.681286 16 H 1.103544 2.170257 2.464615 3.381113 3.870353 6 7 8 9 10 6 H 0.000000 7 C 3.884280 0.000000 8 C 3.384143 1.464655 0.000000 9 H 4.075614 1.104986 2.186091 0.000000 10 H 4.885017 1.105523 2.185715 1.843424 0.000000 11 H 4.223451 2.185704 1.105518 3.048805 2.427296 12 H 3.253197 2.186115 1.104981 2.429281 3.048676 13 H 2.464632 3.639719 2.444966 4.322409 4.359077 14 H 3.078750 2.945056 2.349708 3.887434 3.357001 15 H 3.849725 2.349640 2.944562 3.144112 2.458573 16 H 4.289285 2.444864 3.639601 2.574547 2.636422 11 12 13 14 15 11 H 0.000000 12 H 1.843436 0.000000 13 H 2.636784 2.574230 0.000000 14 H 2.458370 3.143997 1.841103 0.000000 15 H 3.355959 3.887198 3.750582 2.151313 0.000000 16 H 4.358504 4.322755 4.963294 3.750683 1.841095 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): 4.4662716 4.0863777 2.5509103 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 142.9561783356 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) = 0.764974614995E-01 A.U. after 11 cycles Convg = 0.6457D-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=2.10D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.12D-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=7.30D-06 Max=5.13D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.06D-06 Max=6.56D-06 LinEq1: Iter= 7 NonCon= 15 RMS=1.24D-07 Max=6.38D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.20D-08 Max=4.40D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.24D-09 Max=4.75D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 55.70 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 -0.056702781 -0.018215362 -0.019920035 2 6 0.001052207 -0.005648860 -0.005363957 3 1 0.002306536 0.001039485 0.002966891 4 6 0.001046266 0.005650901 -0.005358965 5 6 -0.056719054 0.018172806 -0.019900844 6 1 0.002308247 -0.001038341 0.002967801 7 6 0.055289973 0.018863521 0.024279715 8 6 0.055303694 -0.018822371 0.024254076 9 1 -0.001471765 -0.001609006 0.000144558 10 1 -0.001464277 -0.001627367 -0.001363156 11 1 -0.001463125 0.001622423 -0.001362629 12 1 -0.001477805 0.001610724 0.000141633 13 1 -0.001548596 0.001009885 -0.001005353 14 1 0.002544525 -0.001192570 0.000263225 15 1 0.002542977 0.001194984 0.000263274 16 1 -0.001547021 -0.001010852 -0.001006233 ------------------------------------------------------------------- Cartesian Forces: Max 0.056719054 RMS 0.018309896 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 = 0.24984 NET REACTION COORDINATE UP TO THIS POINT = 1.49887 # 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 0.239669 1.380974 0.481830 2 6 0 1.236391 0.676232 -0.296066 3 1 0 1.869065 1.246119 -0.991802 4 6 0 1.236998 -0.675117 -0.296192 5 6 0 0.241006 -1.380899 0.481680 6 1 0 1.870151 -1.244302 -0.992068 7 6 0 -1.372612 0.737053 -0.202579 8 6 0 -1.372106 -0.738144 -0.202301 9 1 0 -1.389680 1.208316 -1.203386 10 1 0 -2.089769 1.207419 0.497073 11 1 0 -2.088654 -1.208726 0.497820 12 1 0 -1.389166 -1.209836 -1.202900 13 1 0 0.217812 -2.477994 0.353704 14 1 0 0.146604 -1.079668 1.543872 15 1 0 0.145392 1.079415 1.543945 16 1 0 0.215604 2.478087 0.354140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447493 0.000000 3 H 2.201069 1.099589 0.000000 4 C 2.414019 1.351348 2.138815 0.000000 5 C 2.761873 2.414015 3.423879 1.447485 0.000000 6 H 3.423874 2.138812 2.490421 1.099590 2.201069 7 C 1.866146 2.611386 3.374980 2.968678 2.749126 8 C 2.748911 2.968755 3.881469 2.611553 1.866306 9 H 2.350434 2.828885 3.265825 3.357045 3.493224 10 H 2.335945 3.460430 4.229730 3.903920 3.483122 11 H 3.482512 3.903748 4.889660 3.460514 2.336070 12 H 3.493382 3.357552 4.085627 2.829272 2.350433 13 H 3.861156 3.377698 4.290226 2.170592 1.104777 14 H 2.681670 2.766982 3.847831 2.176799 1.108108 15 H 1.108113 2.176804 3.070643 2.766964 2.681547 16 H 1.104782 2.170589 2.462364 3.377702 3.861177 6 7 8 9 10 6 H 0.000000 7 C 3.881310 0.000000 8 C 3.375227 1.475197 0.000000 9 H 4.084909 1.106343 2.188877 0.000000 10 H 4.889728 1.106830 2.188465 1.838936 0.000000 11 H 4.230032 2.188454 1.106824 3.037229 2.416145 12 H 3.266311 2.188902 1.106337 2.418152 3.037083 13 H 2.462382 3.629797 2.421582 4.312475 4.350604 14 H 3.070620 2.942547 2.339282 3.891332 3.365698 15 H 3.847832 2.339208 2.942057 3.149744 2.471492 16 H 4.290219 2.421480 3.629682 2.571991 2.636242 11 12 13 14 15 11 H 0.000000 12 H 1.838949 0.000000 13 H 2.636588 2.571696 0.000000 14 H 2.471287 3.149649 1.837630 0.000000 15 H 3.364659 3.891105 3.751943 2.159084 0.000000 16 H 4.350039 4.312823 4.956082 3.752046 1.837621 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): 4.4874669 4.1329453 2.5692304 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 143.1610173693 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) = 0.668704518102E-01 A.U. after 11 cycles Convg = 0.4832D-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=2.04D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.80D-05 Max=4.76D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.95D-06 Max=4.74D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.89D-07 Max=5.97D-06 LinEq1: Iter= 7 NonCon= 13 RMS=1.16D-07 Max=6.23D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.11D-08 Max=3.88D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.14D-09 Max=4.61D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.35 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 -0.059040033 -0.019710556 -0.022181352 2 6 -0.000052487 -0.004525402 -0.004939808 3 1 0.002378528 0.001116602 0.003247480 4 6 -0.000057402 0.004526391 -0.004934744 5 6 -0.059058930 0.019666967 -0.022161979 6 1 0.002380296 -0.001115446 0.003248417 7 6 0.058447898 0.018046671 0.025953082 8 6 0.058462464 -0.018003734 0.025926809 9 1 -0.001049024 -0.001712817 0.000377889 10 1 -0.001033672 -0.001719403 -0.001239209 11 1 -0.001032859 0.001714720 -0.001238896 12 1 -0.001054776 0.001715007 0.000375005 13 1 -0.001824524 0.001119486 -0.001160376 14 1 0.002179397 -0.001129575 -0.000055524 15 1 0.002177941 0.001131724 -0.000055508 16 1 -0.001822817 -0.001120635 -0.001161286 ------------------------------------------------------------------- Cartesian Forces: Max 0.059058930 RMS 0.019219003 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 = 0.24985 NET REACTION COORDINATE UP TO THIS POINT = 1.74872 # 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 0.223194 1.375393 0.475443 2 6 0 1.236231 0.675094 -0.297361 3 1 0 1.876984 1.249934 -0.980838 4 6 0 1.236837 -0.673979 -0.297486 5 6 0 0.224525 -1.375330 0.475299 6 1 0 1.878076 -1.248113 -0.981102 7 6 0 -1.356179 0.741880 -0.195251 8 6 0 -1.355669 -0.742959 -0.194981 9 1 0 -1.392442 1.202657 -1.201989 10 1 0 -2.092614 1.201785 0.493408 11 1 0 -2.091496 -1.203107 0.494156 12 1 0 -1.391947 -1.204170 -1.201512 13 1 0 0.211426 -2.474199 0.349662 14 1 0 0.153102 -1.083184 1.543445 15 1 0 0.151886 1.082937 1.543518 16 1 0 0.209223 2.474288 0.350094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453922 0.000000 3 H 2.207152 1.099157 0.000000 4 C 2.413466 1.349074 2.139674 0.000000 5 C 2.750724 2.413461 3.426802 1.453914 0.000000 6 H 3.426798 2.139671 2.498048 1.099158 2.207152 7 C 1.829095 2.595280 3.365800 2.956153 2.725957 8 C 2.725746 2.956232 3.878047 2.595448 1.829257 9 H 2.335357 2.829593 3.277238 3.354548 3.474751 10 H 2.322375 3.461781 4.234788 3.902467 3.465687 11 H 3.465083 3.902296 4.893042 3.461860 2.322492 12 H 3.474910 3.355062 4.093560 2.829994 2.335374 13 H 3.851664 3.374450 4.291094 2.170497 1.106105 14 H 2.681443 2.766455 3.845415 2.175075 1.109679 15 H 1.109684 2.175081 3.062062 2.766436 2.681314 16 H 1.106110 2.170494 2.460051 3.374454 3.851685 6 7 8 9 10 6 H 0.000000 7 C 3.877891 0.000000 8 C 3.366048 1.484839 0.000000 9 H 4.092842 1.107769 2.191082 0.000000 10 H 4.893114 1.108197 2.190661 1.834288 0.000000 11 H 4.235082 2.190650 1.108191 3.025439 2.404892 12 H 3.277737 2.191107 1.107762 2.406826 3.025278 13 H 2.460069 3.619044 2.397835 4.301079 4.340751 14 H 3.062037 2.938001 2.326858 3.892451 3.371483 15 H 3.845417 2.326778 2.937515 3.152315 2.480853 16 H 4.291086 2.397733 3.618933 2.567360 2.634057 11 12 13 14 15 11 H 0.000000 12 H 1.834302 0.000000 13 H 2.634389 2.567084 0.000000 14 H 2.480647 3.152238 1.833969 0.000000 15 H 3.370448 3.892231 3.752606 2.166121 0.000000 16 H 4.340196 4.301428 4.948488 3.752711 1.833959 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): 4.5105133 4.1820448 2.5882506 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 143.3884679219 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) = 0.568862916959E-01 A.U. after 11 cycles Convg = 0.3297D-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=4.34D-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=1.99D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.70D-05 Max=4.62D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.53D-06 Max=4.36D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.17D-07 Max=5.46D-06 LinEq1: Iter= 7 NonCon= 13 RMS=1.08D-07 Max=5.89D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.03D-08 Max=3.70D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.06D-09 Max=4.31D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 53.12 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 -0.060223833 -0.020740601 -0.023974296 2 6 -0.001109107 -0.003578767 -0.004462419 3 1 0.002392922 0.001170428 0.003477405 4 6 -0.001113295 0.003578750 -0.004457279 5 6 -0.060246127 0.020697347 -0.023955670 6 1 0.002394701 -0.001169302 0.003478367 7 6 0.060439861 0.016980420 0.027103254 8 6 0.060456156 -0.016937096 0.027077305 9 1 -0.000619650 -0.001781711 0.000586587 10 1 -0.000588740 -0.001769899 -0.001077436 11 1 -0.000588229 0.001765542 -0.001077375 12 1 -0.000624959 0.001784292 0.000583793 13 1 -0.002060945 0.001199903 -0.001297108 14 1 0.001775834 -0.001048321 -0.000353548 15 1 0.001774549 0.001050198 -0.000353530 16 1 -0.002059138 -0.001201183 -0.001298050 ------------------------------------------------------------------- Cartesian Forces: Max 0.060456156 RMS 0.019770252 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 = 0.24986 NET REACTION COORDINATE UP TO THIS POINT = 1.99857 # 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 0.206848 1.369698 0.468758 2 6 0 1.235800 0.674214 -0.298500 3 1 0 1.884734 1.253822 -0.969410 4 6 0 1.236404 -0.673100 -0.298623 5 6 0 0.208172 -1.369648 0.468618 6 1 0 1.885831 -1.251997 -0.969670 7 6 0 -1.339663 0.746307 -0.187816 8 6 0 -1.339149 -0.747375 -0.187552 9 1 0 -1.393805 1.196913 -1.199971 10 1 0 -2.093974 1.196133 0.490347 11 1 0 -2.092854 -1.197468 0.491095 12 1 0 -1.393326 -1.198418 -1.199503 13 1 0 0.204469 -2.470259 0.345284 14 1 0 0.158174 -1.086374 1.542082 15 1 0 0.156954 1.086133 1.542154 16 1 0 0.202273 2.470344 0.345713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459837 0.000000 3 H 2.212929 1.098718 0.000000 4 C 2.412858 1.347314 2.140868 0.000000 5 C 2.739346 2.412853 3.429486 1.459828 0.000000 6 H 3.429482 2.140865 2.505820 1.098719 2.212929 7 C 1.792038 2.578848 3.356366 2.943317 2.702585 8 C 2.702378 2.943397 3.874211 2.579016 1.792201 9 H 2.318749 2.828547 3.287128 3.350727 3.455105 10 H 2.307460 3.461512 4.238435 3.899733 3.447257 11 H 3.446661 3.899563 4.895213 3.461586 2.307569 12 H 3.455267 3.351247 4.100256 2.828961 2.318781 13 H 3.841943 3.371322 4.291910 2.170089 1.107506 14 H 2.680799 2.765626 3.842540 2.172917 1.111336 15 H 1.111341 2.172923 3.053080 2.765605 2.680664 16 H 1.107512 2.170086 2.457672 3.371326 3.841963 6 7 8 9 10 6 H 0.000000 7 C 3.874059 0.000000 8 C 3.356613 1.493682 0.000000 9 H 4.099538 1.109249 2.192769 0.000000 10 H 4.895288 1.109609 2.192380 1.829594 0.000000 11 H 4.238720 2.192369 1.109603 3.013542 2.393602 12 H 3.287638 2.192794 1.109243 2.395331 3.013366 13 H 2.457691 3.607609 2.373815 4.288408 4.329701 14 H 3.053052 2.931686 2.312689 3.891130 3.374634 15 H 3.842542 2.312605 2.931205 3.152202 2.486981 16 H 4.291903 2.373715 3.607502 2.560904 2.630072 11 12 13 14 15 11 H 0.000000 12 H 1.829608 0.000000 13 H 2.630390 2.560644 0.000000 14 H 2.486774 3.152141 1.830193 0.000000 15 H 3.373603 3.890916 3.752689 2.172507 0.000000 16 H 4.329156 4.288758 4.940604 3.752797 1.830182 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): 4.5352169 4.2334336 2.6078663 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 143.6362115832 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) = 0.467220982536E-01 A.U. after 11 cycles Convg = 0.2840D-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=1.79D-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=4.43D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.13D-06 Max=4.01D-05 LinEq1: Iter= 6 NonCon= 51 RMS=8.49D-07 Max=4.96D-06 LinEq1: Iter= 7 NonCon= 3 RMS=1.01D-07 Max=5.16D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.66D-09 Max=3.54D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 52.01 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 -0.060214853 -0.021245065 -0.025213325 2 6 -0.002064891 -0.002810305 -0.003968186 3 1 0.002362446 0.001203810 0.003659979 4 6 -0.002068686 0.002809383 -0.003962985 5 6 -0.060241474 0.021203664 -0.025196484 6 1 0.002364192 -0.001202751 0.003660971 7 6 0.061185905 0.015711440 0.027686901 8 6 0.061205017 -0.015669307 0.027662333 9 1 -0.000218674 -0.001821770 0.000758955 10 1 -0.000164675 -0.001785452 -0.000894010 11 1 -0.000164400 0.001781437 -0.000894218 12 1 -0.000223427 0.001824631 0.000756301 13 1 -0.002249553 0.001247375 -0.001414117 14 1 0.001370898 -0.000962416 -0.000613549 15 1 0.001369840 0.000964041 -0.000613488 16 1 -0.002247666 -0.001248716 -0.001415079 ------------------------------------------------------------------- Cartesian Forces: Max 0.061205017 RMS 0.019935549 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 = 0.24987 NET REACTION COORDINATE UP TO THIS POINT = 2.24844 # 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 0.190648 1.363934 0.461809 2 6 0 1.235124 0.673524 -0.299505 3 1 0 1.892342 1.257796 -0.957450 4 6 0 1.235727 -0.672409 -0.299627 5 6 0 0.191964 -1.363894 0.461674 6 1 0 1.893445 -1.255967 -0.957706 7 6 0 -1.323099 0.750372 -0.180292 8 6 0 -1.322579 -0.751428 -0.180035 9 1 0 -1.393949 1.191065 -1.197440 10 1 0 -2.094013 1.190462 0.487877 11 1 0 -2.092893 -1.191809 0.488624 12 1 0 -1.393484 -1.192560 -1.196981 13 1 0 0.196977 -2.466215 0.340555 14 1 0 0.161980 -1.089306 1.539922 15 1 0 0.160757 1.089069 1.539995 16 1 0 0.194787 2.466296 0.340981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465331 0.000000 3 H 2.218406 1.098271 0.000000 4 C 2.412192 1.345933 2.142327 0.000000 5 C 2.727828 2.412187 3.431975 1.465322 0.000000 6 H 3.431971 2.142324 2.513763 1.098272 2.218406 7 C 1.755045 2.562152 3.346717 2.930211 2.679115 8 C 2.678913 2.930291 3.870022 2.562318 1.755206 9 H 2.300855 2.825979 3.295717 3.345713 3.434471 10 H 2.291386 3.459819 4.240818 3.895847 3.427990 11 H 3.427405 3.895679 4.896304 3.459888 2.291487 12 H 3.434635 3.346238 4.105882 2.826402 2.300899 13 H 3.832073 3.368291 4.292707 2.169464 1.108967 14 H 2.679838 2.764543 3.839258 2.170409 1.113066 15 H 1.113072 2.170416 3.043696 2.764521 2.679697 16 H 1.108972 2.169460 2.455217 3.368294 3.832092 6 7 8 9 10 6 H 0.000000 7 C 3.869874 0.000000 8 C 3.346961 1.501800 0.000000 9 H 4.105167 1.110774 2.193966 0.000000 10 H 4.896382 1.111053 2.193662 1.824934 0.000000 11 H 4.241095 2.193650 1.111047 3.001570 2.382271 12 H 3.296237 2.193990 1.110767 2.383625 3.001380 13 H 2.455236 3.595601 2.349587 4.274596 4.317595 14 H 3.043665 2.923869 2.297026 3.887692 3.375447 15 H 3.839260 2.296940 2.923392 3.149772 2.490225 16 H 4.292700 2.349489 3.595498 2.552848 2.624488 11 12 13 14 15 11 H 0.000000 12 H 1.824949 0.000000 13 H 2.624794 2.552602 0.000000 14 H 2.490018 3.149725 1.826359 0.000000 15 H 3.374422 3.887484 3.752335 2.178375 0.000000 16 H 4.317061 4.274945 4.932511 3.752444 1.826348 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): 4.5614077 4.2868954 2.6279765 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 143.9022238249 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) = 0.365808646198E-01 A.U. after 11 cycles Convg = 0.2521D-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=5.79D-06 Max=3.64D-05 LinEq1: Iter= 6 NonCon= 49 RMS=7.87D-07 Max=4.41D-06 LinEq1: Iter= 7 NonCon= 3 RMS=9.42D-08 Max=4.22D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.15D-09 Max=3.84D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 51.02 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058831889 -0.021126556 -0.025785700 2 6 -0.002885374 -0.002192224 -0.003471529 3 1 0.002295759 0.001217270 0.003794581 4 6 -0.002889116 0.002190539 -0.003466298 5 6 -0.058863679 0.021088716 -0.025771746 6 1 0.002297422 -0.001216311 0.003795612 7 6 0.060477076 0.014203519 0.027612249 8 6 0.060500017 -0.014164354 0.027590157 9 1 0.000131755 -0.001835161 0.000887094 10 1 0.000214575 -0.001769071 -0.000699026 11 1 0.000214704 0.001765375 -0.000699500 12 1 0.000127646 0.001838172 0.000884635 13 1 -0.002383611 0.001256652 -0.001510462 14 1 0.000988578 -0.000880935 -0.000824397 15 1 0.000987791 0.000882342 -0.000824246 16 1 -0.002381653 -0.001257972 -0.001511425 ------------------------------------------------------------------- Cartesian Forces: Max 0.060500017 RMS 0.019643859 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= -0.0003666487 Current lowest Hessian eigenvalue = 0.0020907321 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 = 0.24987 NET REACTION COORDINATE UP TO THIS POINT = 2.49831 # 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 0.174612 1.358144 0.454620 2 6 0 1.234222 0.672972 -0.300398 3 1 0 1.899888 1.261889 -0.944813 4 6 0 1.234824 -0.671858 -0.300519 5 6 0 0.175919 -1.358113 0.454488 6 1 0 1.900996 -1.260058 -0.945067 7 6 0 -1.306517 0.754088 -0.172690 8 6 0 -1.305989 -0.755134 -0.172438 9 1 0 -1.393037 1.185057 -1.194483 10 1 0 -2.092882 1.184739 0.485986 11 1 0 -2.091761 -1.186098 0.486731 12 1 0 -1.392585 -1.186542 -1.194032 13 1 0 0.188941 -2.462102 0.335415 14 1 0 0.164680 -1.092068 1.537076 15 1 0 0.163454 1.091836 1.537150 16 1 0 0.186757 2.462179 0.335838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470472 0.000000 3 H 2.223568 1.097818 0.000000 4 C 2.411471 1.344830 2.144016 0.000000 5 C 2.716257 2.411466 3.434316 1.470463 0.000000 6 H 3.434313 2.144012 2.521947 1.097819 2.223570 7 C 1.718180 2.545239 3.336924 2.916861 2.655628 8 C 2.655433 2.916939 3.865565 2.545402 1.718334 9 H 2.281890 2.822075 3.303270 3.339605 3.412982 10 H 2.274331 3.456867 4.242092 3.890909 3.408012 11 H 3.407440 3.890743 4.896450 3.456931 2.274423 12 H 3.413149 3.340133 4.110633 2.822507 2.281942 13 H 3.822132 3.365348 4.293534 2.168700 1.110468 14 H 2.678684 2.763259 3.835601 2.167612 1.114856 15 H 1.114861 2.167620 3.033853 2.763237 2.678538 16 H 1.110473 2.168696 2.452668 3.365351 3.822150 6 7 8 9 10 6 H 0.000000 7 C 3.865422 0.000000 8 C 3.337163 1.509222 0.000000 9 H 4.109921 1.112331 2.194651 0.000000 10 H 4.896530 1.112513 2.194500 1.820373 0.000000 11 H 4.242361 2.194486 1.112507 2.989494 2.370838 12 H 3.303796 2.194674 1.112324 2.371599 2.989289 13 H 2.452688 3.583078 2.325183 4.259697 4.304514 14 H 3.033818 2.914792 2.280095 3.882422 3.374200 15 H 3.835604 2.280009 2.914319 3.145342 2.490910 16 H 4.293528 2.325090 3.582979 2.543359 2.617471 11 12 13 14 15 11 H 0.000000 12 H 1.820388 0.000000 13 H 2.617763 2.543126 0.000000 14 H 2.490702 3.145307 1.822518 0.000000 15 H 3.373183 3.882219 3.751706 2.183905 0.000000 16 H 4.303992 4.260046 4.924282 3.751817 1.822507 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): 4.5889600 4.3422606 2.6484910 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 144.1849836616 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) = 0.267095680863E-01 A.U. after 10 cycles Convg = 0.8287D-08 -V/T = 1.0012 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=5.14D-05 Max=4.02D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.50D-06 Max=3.21D-05 LinEq1: Iter= 6 NonCon= 47 RMS=7.31D-07 Max=3.74D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.79D-08 Max=3.89D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.71D-09 Max=3.86D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.15 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 -0.055804749 -0.020257193 -0.025556513 2 6 -0.003539004 -0.001691325 -0.002974745 3 1 0.002198188 0.001208502 0.003876085 4 6 -0.003543028 0.001689057 -0.002969535 5 6 -0.055842083 0.020224729 -0.025546477 6 1 0.002199716 -0.001207680 0.003877165 7 6 0.058016210 0.012377580 0.026754166 8 6 0.058043525 -0.012343277 0.026735545 9 1 0.000416166 -0.001819802 0.000964042 10 1 0.000530453 -0.001719734 -0.000498274 11 1 0.000530538 0.001716306 -0.000498995 12 1 0.000412769 0.001822808 0.000961833 13 1 -0.002455545 0.001220543 -0.001584879 14 1 0.000645425 -0.000810371 -0.000976946 15 1 0.000644943 0.000811608 -0.000976654 16 1 -0.002453527 -0.001221752 -0.001585818 ------------------------------------------------------------------- Cartesian Forces: Max 0.058043525 RMS 0.018797020 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 = 0.24988 NET REACTION COORDINATE UP TO THIS POINT = 2.74819 # 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 0.158767 1.352382 0.447195 2 6 0 1.233100 0.672522 -0.301197 3 1 0 1.907510 1.266162 -0.931241 4 6 0 1.233701 -0.671409 -0.301315 5 6 0 0.160062 -1.352361 0.447066 6 1 0 1.908624 -1.264328 -0.931491 7 6 0 -1.289946 0.757437 -0.165008 8 6 0 -1.289410 -0.758474 -0.164762 9 1 0 -1.391204 1.178795 -1.191167 10 1 0 -2.090696 1.178903 0.484683 11 1 0 -2.089575 -1.180274 0.485425 12 1 0 -1.390763 -1.180270 -1.190723 13 1 0 0.180289 -2.457959 0.329744 14 1 0 0.166425 -1.094782 1.533621 15 1 0 0.165198 1.094554 1.533696 16 1 0 0.178112 2.458032 0.330164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475294 0.000000 3 H 2.228368 1.097357 0.000000 4 C 2.410702 1.343932 2.145928 0.000000 5 C 2.704743 2.410697 3.436563 1.475286 0.000000 6 H 3.436561 2.145925 2.530490 1.097358 2.228371 7 C 1.681524 2.528146 3.327107 2.903270 2.632186 8 C 2.632000 2.903347 3.860951 2.528303 1.681667 9 H 2.262029 2.816972 3.310093 3.332450 3.390720 10 H 2.256454 3.452774 4.242418 3.884979 3.387421 11 H 3.386865 3.884817 4.895782 3.452835 2.256535 12 H 3.390892 3.332980 4.114726 2.817410 2.262084 13 H 3.812212 3.362501 4.294468 2.167873 1.111990 14 H 2.677498 2.761833 3.831577 2.164559 1.116687 15 H 1.116692 2.164569 3.023412 2.761810 2.677347 16 H 1.111995 2.167870 2.450003 3.362504 3.812228 6 7 8 9 10 6 H 0.000000 7 C 3.860814 0.000000 8 C 3.327339 1.515911 0.000000 9 H 4.114019 1.113911 2.194740 0.000000 10 H 4.895865 1.113972 2.194828 1.815974 0.000000 11 H 4.242677 2.194811 1.113967 2.977228 2.359178 12 H 3.310623 2.194759 1.113904 2.359066 2.977011 13 H 2.450023 3.570034 2.300609 4.243671 4.290472 14 H 3.023373 2.904664 2.262093 3.875543 3.371129 15 H 3.831581 2.262010 2.904197 3.139166 2.489298 16 H 4.294463 2.300525 3.569942 2.532518 2.609126 11 12 13 14 15 11 H 0.000000 12 H 1.815987 0.000000 13 H 2.609405 2.532294 0.000000 14 H 2.489088 3.139139 1.818726 0.000000 15 H 3.370122 3.875346 3.751011 2.189336 0.000000 16 H 4.289963 4.244021 4.915992 3.751124 1.818716 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): 4.6177999 4.3994140 2.6693270 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 144.4835326513 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) = 0.174092944220E-01 A.U. after 10 cycles Convg = 0.7998D-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=2.73D-01 Max=3.16D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.09D-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=1.39D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.95D-05 Max=3.82D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.26D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 43 RMS=6.83D-07 Max=2.76D-06 LinEq1: Iter= 7 NonCon= 3 RMS=8.20D-08 Max=3.53D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.32D-09 Max=3.23D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.40 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 -0.050821517 -0.018488919 -0.024377613 2 6 -0.003986170 -0.001277374 -0.002472380 3 1 0.002072151 0.001171577 0.003893504 4 6 -0.003990776 0.001274754 -0.002467280 5 6 -0.050863761 0.018463573 -0.024372242 6 1 0.002073468 -0.001170923 0.003894638 7 6 0.053456186 0.010143980 0.024969043 8 6 0.053487448 -0.010116382 0.024954601 9 1 0.000620811 -0.001769018 0.000982410 10 1 0.000765646 -0.001632112 -0.000295232 11 1 0.000765789 0.001628887 -0.000296163 12 1 0.000618176 0.001771847 0.000980501 13 1 -0.002454539 0.001129848 -0.001634958 14 1 0.000354861 -0.000756432 -0.001061731 15 1 0.000354708 0.000757556 -0.001061258 16 1 -0.002452481 -0.001130863 -0.001635842 ------------------------------------------------------------------- Cartesian Forces: Max 0.053487448 RMS 0.017283798 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 = 0.24988 NET REACTION COORDINATE UP TO THIS POINT = 2.99807 # 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 0.143165 1.346730 0.439512 2 6 0 1.231748 0.672148 -0.301913 3 1 0 1.915449 1.270707 -0.916282 4 6 0 1.232347 -0.671036 -0.302031 5 6 0 0.144446 -1.346715 0.439383 6 1 0 1.916568 -1.268871 -0.916527 7 6 0 -1.273430 0.760352 -0.157234 8 6 0 -1.272883 -0.761381 -0.156992 9 1 0 -1.388551 1.172132 -1.187536 10 1 0 -2.087532 1.172857 0.484024 11 1 0 -2.086410 -1.174241 0.484762 12 1 0 -1.388119 -1.173596 -1.187099 13 1 0 0.170859 -2.453839 0.323307 14 1 0 0.167351 -1.097631 1.529595 15 1 0 0.166125 1.097407 1.529672 16 1 0 0.168691 2.453908 0.323723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479792 0.000000 3 H 2.232700 1.096891 0.000000 4 C 2.409892 1.343185 2.148092 0.000000 5 C 2.693445 2.409887 3.438776 1.479786 0.000000 6 H 3.438774 2.148089 2.539578 1.096892 2.232705 7 C 1.645201 2.510902 3.317464 2.889421 2.608842 8 C 2.608667 2.889496 3.856341 2.511051 1.645327 9 H 2.241411 2.810743 3.316582 3.324228 3.367720 10 H 2.237906 3.447611 4.241968 3.878069 3.366298 11 H 3.365760 3.877909 4.894443 3.447666 2.237973 12 H 3.367898 3.324760 4.118437 2.811184 2.241466 13 H 3.802445 3.359789 4.295627 2.167069 1.113505 14 H 2.676521 2.760341 3.827164 2.161261 1.118539 15 H 1.118543 2.161274 3.012119 2.760318 2.676366 16 H 1.113509 2.167067 2.447191 3.359793 3.802460 6 7 8 9 10 6 H 0.000000 7 C 3.856210 0.000000 8 C 3.317686 1.521734 0.000000 9 H 4.117736 1.115498 2.194054 0.000000 10 H 4.894527 1.115408 2.194500 1.811818 0.000000 11 H 4.242216 2.194480 1.115404 2.964633 2.347098 12 H 3.317113 2.194068 1.115492 2.345728 2.964401 13 H 2.447210 3.556390 2.275849 4.226354 4.275404 14 H 3.012075 2.893673 2.243193 3.867228 3.366427 15 H 3.827168 2.243118 2.893212 3.131424 2.485566 16 H 4.295623 2.275777 3.556305 2.520289 2.599486 11 12 13 14 15 11 H 0.000000 12 H 1.811830 0.000000 13 H 2.599750 2.520071 0.000000 14 H 2.485354 3.131403 1.815060 0.000000 15 H 3.365432 3.867037 3.750558 2.195038 0.000000 16 H 4.274912 4.226704 4.907747 3.750674 1.815052 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): 4.6479050 4.4582914 2.6903928 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 144.7973964653 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) = 0.903735688155E-02 A.U. after 10 cycles Convg = 0.6748D-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=3.70D-03 Max=1.89D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.30D-04 Max=1.65D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.77D-05 Max=3.62D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.06D-06 Max=2.60D-05 LinEq1: Iter= 6 NonCon= 43 RMS=6.41D-07 Max=2.87D-06 LinEq1: Iter= 7 NonCon= 3 RMS=7.66D-08 Max=3.41D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.95D-09 Max=3.94D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.77 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043581351 -0.015668964 -0.022101257 2 6 -0.004167795 -0.000924377 -0.001951668 3 1 0.001916645 0.001095069 0.003827011 4 6 -0.004173204 0.000921703 -0.001946797 5 6 -0.043626203 0.015652083 -0.022100714 6 1 0.001917666 -0.001094615 0.003828195 7 6 0.046442633 0.007438690 0.022112105 8 6 0.046475827 -0.007419285 0.022101996 9 1 0.000729367 -0.001670494 0.000934215 10 1 0.000901079 -0.001495851 -0.000093263 11 1 0.000901358 0.001492761 -0.000094344 12 1 0.000727517 0.001672948 0.000932642 13 1 -0.002363458 0.000973821 -0.001656023 14 1 0.000130573 -0.000725775 -0.001067972 15 1 0.000130756 0.000726856 -0.001067303 16 1 -0.002361411 -0.000974571 -0.001656823 ------------------------------------------------------------------- Cartesian Forces: Max 0.046475827 RMS 0.014996035 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 = 0.24987 NET REACTION COORDINATE UP TO THIS POINT = 3.24794 # 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 0.127912 1.341334 0.431498 2 6 0 1.230132 0.671831 -0.302551 3 1 0 1.924140 1.275664 -0.899113 4 6 0 1.230729 -0.670720 -0.302666 5 6 0 0.129175 -1.341324 0.431369 6 1 0 1.925263 -1.273826 -0.899352 7 6 0 -1.257056 0.762679 -0.149334 8 6 0 -1.256496 -0.763702 -0.149094 9 1 0 -1.385164 1.164823 -1.183614 10 1 0 -2.083416 1.166452 0.484165 11 1 0 -2.082292 -1.167850 0.484897 12 1 0 -1.384739 -1.166278 -1.183184 13 1 0 0.160340 -2.449842 0.315637 14 1 0 0.167598 -1.100951 1.524986 15 1 0 0.166373 1.100733 1.525066 16 1 0 0.158181 2.449909 0.316050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483897 0.000000 3 H 2.236353 1.096425 0.000000 4 C 2.409059 1.342551 2.150576 0.000000 5 C 2.682659 2.409054 3.441033 1.483893 0.000000 6 H 3.441031 2.150572 2.549490 1.096426 2.236360 7 C 1.609454 2.493558 3.308373 2.875276 2.585668 8 C 2.585507 2.875348 3.852011 2.493696 1.609556 9 H 2.220167 2.803407 3.323361 3.314844 3.343975 10 H 2.218857 3.441391 4.240977 3.870124 3.344741 11 H 3.344227 3.869968 4.892621 3.441439 2.218906 12 H 3.344164 3.315375 4.122191 2.803848 2.220216 13 H 3.793085 3.357299 4.297209 2.166405 1.114978 14 H 2.676200 2.758918 3.822302 2.157697 1.120381 15 H 1.120384 2.157713 2.999498 2.758896 2.676042 16 H 1.114981 2.166404 2.444194 3.357305 3.793098 6 7 8 9 10 6 H 0.000000 7 C 3.851887 0.000000 8 C 3.308581 1.526380 0.000000 9 H 4.121498 1.117080 2.192258 0.000000 10 H 4.892707 1.116792 2.193241 1.808050 0.000000 11 H 4.241211 2.193218 1.116790 2.951488 2.334302 12 H 3.323889 2.192265 1.117075 2.331102 2.951243 13 H 2.444211 3.541963 2.250882 4.207392 4.259158 14 H 2.999448 2.882030 2.223583 3.857631 3.360281 15 H 3.822307 2.223521 2.881577 3.122231 2.479787 16 H 4.297207 2.250827 3.541887 2.506462 2.588490 11 12 13 14 15 11 H 0.000000 12 H 1.808060 0.000000 13 H 2.588735 2.506246 0.000000 14 H 2.479569 3.122211 1.811652 0.000000 15 H 3.359302 3.857449 3.750912 2.201685 0.000000 16 H 4.258686 4.207745 4.899752 3.751030 1.811646 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): 4.6792782 4.5188381 2.7115283 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 145.1261427025 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) = 0.199893489133E-02 A.U. after 10 cycles Convg = 0.5791D-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=1.38D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.61D-05 Max=3.44D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.89D-06 Max=2.65D-05 LinEq1: Iter= 6 NonCon= 40 RMS=6.08D-07 Max=2.68D-06 LinEq1: Iter= 7 NonCon= 3 RMS=7.17D-08 Max=3.18D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.59D-09 Max=2.89D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.25 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 -0.033879569 -0.011669262 -0.018605355 2 6 -0.003986247 -0.000608659 -0.001388253 3 1 0.001724482 0.000957618 0.003641002 4 6 -0.003992537 0.000606339 -0.001383835 5 6 -0.033922389 0.011661342 -0.018608849 6 1 0.001725111 -0.000957381 0.003642212 7 6 0.036681620 0.004285634 0.018065378 8 6 0.036712564 -0.004275154 0.018058909 9 1 0.000718024 -0.001503394 0.000812216 10 1 0.000913557 -0.001293670 0.000101224 11 1 0.000914000 0.001290669 0.000100072 12 1 0.000716945 0.001505257 0.000810983 13 1 -0.002153511 0.000741719 -0.001639050 14 1 -0.000010474 -0.000728034 -0.000983866 15 1 -0.000009994 0.000729147 -0.000983040 16 1 -0.002151583 -0.000742173 -0.001639748 ------------------------------------------------------------------- Cartesian Forces: Max 0.036712564 RMS 0.011855905 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 = 0.24984 NET REACTION COORDINATE UP TO THIS POINT = 3.49778 # 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 0.113268 1.336546 0.422966 2 6 0 1.228198 0.671560 -0.303074 3 1 0 1.934526 1.281235 -0.878043 4 6 0 1.228791 -0.670450 -0.303187 5 6 0 0.114511 -1.336538 0.422834 6 1 0 1.935652 -1.279396 -0.878276 7 6 0 -1.241063 0.764080 -0.141232 8 6 0 -1.240489 -0.765100 -0.140995 9 1 0 -1.381208 1.156443 -1.179393 10 1 0 -2.078316 1.159462 0.485502 11 1 0 -2.077189 -1.160878 0.486227 12 1 0 -1.380787 -1.157889 -1.178970 13 1 0 0.148136 -2.446225 0.305673 14 1 0 0.167377 -1.105545 1.519695 15 1 0 0.166156 1.105334 1.519780 16 1 0 0.145988 2.446290 0.306082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487417 0.000000 3 H 2.238898 1.095990 0.000000 4 C 2.408261 1.342010 2.153508 0.000000 5 C 2.673085 2.408256 3.443469 1.487414 0.000000 6 H 3.443467 2.153504 2.560632 1.095991 2.238908 7 C 1.574881 2.476288 3.300713 2.860819 2.562879 8 C 2.562739 2.860887 3.848565 2.476411 1.574951 9 H 2.198511 2.795004 3.331738 3.304144 3.319528 10 H 2.199617 3.434084 4.239928 3.861032 3.323016 11 H 3.322534 3.860881 4.890706 3.434123 2.199642 12 H 3.319730 3.304675 4.126886 2.795441 2.198547 13 H 3.784750 3.355248 4.299574 2.166081 1.116361 14 H 2.677602 2.757885 3.816894 2.153788 1.122165 15 H 1.122166 2.153808 2.984566 2.757863 2.677442 16 H 1.116362 2.166083 2.440979 3.355255 3.784760 6 7 8 9 10 6 H 0.000000 7 C 3.848447 0.000000 8 C 3.300902 1.529180 0.000000 9 H 4.126202 1.118645 2.188698 0.000000 10 H 4.890793 1.118086 2.190523 1.804950 0.000000 11 H 4.240142 2.190496 1.118085 2.937457 2.320340 12 H 3.332259 2.188696 1.118641 2.314332 2.937198 13 H 2.440991 3.526422 2.225752 4.186111 4.241510 14 H 2.984507 2.870171 2.203606 3.847048 3.353051 15 H 3.816900 2.203561 2.869730 3.111669 2.471906 16 H 4.299574 2.225720 3.526361 2.490515 2.575975 11 12 13 14 15 11 H 0.000000 12 H 1.804956 0.000000 13 H 2.576196 2.490297 0.000000 14 H 2.471678 3.111646 1.808768 0.000000 15 H 3.352095 3.846877 3.753392 2.210879 0.000000 16 H 4.241064 4.186469 4.892516 3.753511 1.808766 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): 4.7117784 4.5807678 2.7322611 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 145.4672164181 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) = -0.328508158128E-02 A.U. after 10 cycles Convg = 0.5366D-08 -V/T = 0.9998 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=1.57D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.67D-03 Max=1.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.23D-04 Max=1.78D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.49D-05 Max=3.27D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.77D-06 Max=2.40D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.82D-07 Max=2.37D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.77D-08 Max=2.81D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.27D-09 Max=2.81D-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 -0.021821319 -0.006470205 -0.013862252 2 6 -0.003261793 -0.000305084 -0.000732547 3 1 0.001471349 0.000716107 0.003266784 4 6 -0.003268646 0.000303701 -0.000728923 5 6 -0.021854758 0.006470262 -0.013867646 6 1 0.001471468 -0.000716074 0.003267956 7 6 0.024115766 0.000952672 0.012809462 8 6 0.024138003 -0.000950617 0.012804908 9 1 0.000548089 -0.001231143 0.000615233 10 1 0.000774375 -0.000997239 0.000272682 11 1 0.000774888 0.000994385 0.000271555 12 1 0.000547682 0.001232210 0.000614293 13 1 -0.001772949 0.000428887 -0.001565627 14 1 -0.000045726 -0.000778204 -0.000800254 15 1 -0.000045071 0.000779414 -0.000799397 16 1 -0.001771357 -0.000429071 -0.001566227 ------------------------------------------------------------------- Cartesian Forces: Max 0.024138003 RMS 0.007888718 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 = 0.24968 NET REACTION COORDINATE UP TO THIS POINT = 3.74745 # 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 0.100126 1.333548 0.413371 2 6 0 1.225959 0.671338 -0.303241 3 1 0 1.949196 1.287508 -0.849020 4 6 0 1.226547 -0.670228 -0.303351 5 6 0 0.101346 -1.333537 0.413235 6 1 0 1.950321 -1.285669 -0.849243 7 6 0 -1.226465 0.763791 -0.132786 8 6 0 -1.225877 -0.764812 -0.132553 9 1 0 -1.377593 1.146248 -1.174743 10 1 0 -2.072226 1.151654 0.489221 11 1 0 -2.071094 -1.153097 0.489935 12 1 0 -1.377173 -1.147688 -1.174329 13 1 0 0.133186 -2.443872 0.290279 14 1 0 0.167350 -1.114101 1.513402 15 1 0 0.166135 1.113903 1.513496 16 1 0 0.131050 2.443937 0.290682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489817 0.000000 3 H 2.239377 1.095725 0.000000 4 C 2.407827 1.341566 2.157013 0.000000 5 C 2.667086 2.407824 3.446406 1.489816 0.000000 6 H 3.446406 2.157010 2.573177 1.095725 2.239386 7 C 1.543617 2.460079 3.297285 2.846536 2.541654 8 C 2.541541 2.846606 3.847913 2.460184 1.543650 9 H 2.177347 2.786314 3.345680 3.292484 3.295189 10 H 2.181273 3.425891 4.240422 3.850887 3.302479 11 H 3.302039 3.850747 4.889998 3.425916 2.181269 12 H 3.295412 3.293016 4.135304 2.786742 2.177366 13 H 3.779570 3.354244 4.303382 2.166483 1.117575 14 H 2.684320 2.758375 3.811003 2.149305 1.123778 15 H 1.123777 2.149330 2.964949 2.758356 2.684164 16 H 1.117574 2.166490 2.437601 3.354252 3.779578 6 7 8 9 10 6 H 0.000000 7 C 3.847800 0.000000 8 C 3.297449 1.528603 0.000000 9 H 4.134632 1.120173 2.182047 0.000000 10 H 4.890083 1.119215 2.185350 1.803142 0.000000 11 H 4.240607 2.185324 1.119217 2.922171 2.304752 12 H 3.346183 2.182035 1.120171 2.293936 2.921896 13 H 2.437606 3.509521 2.201155 4.161454 4.222704 14 H 2.964880 2.859918 2.184549 3.836945 3.346385 15 H 3.811009 2.184527 2.859501 3.100124 2.461874 16 H 4.303386 2.201151 3.509480 2.471330 2.561999 11 12 13 14 15 11 H 0.000000 12 H 1.803145 0.000000 13 H 2.562188 2.471104 0.000000 14 H 2.461633 3.100094 1.807066 0.000000 15 H 3.345468 3.836795 3.762327 2.228004 0.000000 16 H 4.222297 4.161823 4.887809 3.762445 1.807068 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): 4.7437550 4.6416698 2.7503530 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 145.8008146734 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) = -0.649635595113E-02 A.U. after 10 cycles Convg = 0.4891D-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=1.80D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.22D-04 Max=1.86D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.41D-05 Max=3.15D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.70D-06 Max=2.46D-05 LinEq1: Iter= 6 NonCon= 39 RMS=5.67D-07 Max=2.62D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.51D-08 Max=2.68D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.06D-09 Max=2.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.54 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 -0.008693349 -0.000555332 -0.008257071 2 6 -0.001637561 0.000015913 0.000126950 3 1 0.001067535 0.000275767 0.002561222 4 6 -0.001643730 -0.000015557 0.000129267 5 6 -0.008709015 0.000559918 -0.008260778 6 1 0.001067032 -0.000275843 0.002562178 7 6 0.009736224 -0.001537599 0.006746617 8 6 0.009743213 0.001533632 0.006741589 9 1 0.000161284 -0.000789358 0.000370173 10 1 0.000459794 -0.000566682 0.000383261 11 1 0.000460085 0.000564330 0.000382240 12 1 0.000161333 0.000789536 0.000369450 13 1 -0.001129280 0.000070459 -0.001394159 14 1 0.000042165 -0.000891652 -0.000533413 15 1 0.000042690 0.000892947 -0.000532786 16 1 -0.001128421 -0.000070480 -0.001394739 ------------------------------------------------------------------- Cartesian Forces: Max 0.009743213 RMS 0.003554283 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 = 0.24835 NET REACTION COORDINATE UP TO THIS POINT = 3.99581 # 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 0.092463 1.336882 0.401654 2 6 0 1.224964 0.671193 -0.301363 3 1 0 1.973059 1.291467 -0.808160 4 6 0 1.225542 -0.670081 -0.301471 5 6 0 0.093669 -1.336863 0.401515 6 1 0 1.974174 -1.289624 -0.808370 7 6 0 -1.218910 0.761291 -0.124520 8 6 0 -1.218319 -0.762323 -0.124297 9 1 0 -1.380893 1.135598 -1.169087 10 1 0 -2.066584 1.144937 0.498769 11 1 0 -2.065449 -1.146419 0.499459 12 1 0 -1.380469 -1.137042 -1.168689 13 1 0 0.117689 -2.446209 0.260820 14 1 0 0.169888 -1.136217 1.505611 15 1 0 0.168679 1.136047 1.505715 16 1 0 0.115561 2.446277 0.261207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489944 0.000000 3 H 2.236594 1.096006 0.000000 4 C 2.409596 1.341274 2.159441 0.000000 5 C 2.673746 2.409597 3.450151 1.489941 0.000000 6 H 3.450149 2.159439 2.581092 1.096006 2.236594 7 C 1.525734 2.451920 3.307131 2.838218 2.530183 8 C 2.530106 2.838301 3.856244 2.452011 1.525741 9 H 2.162989 2.785517 3.376915 3.287360 3.279357 10 H 2.169737 3.420370 4.248322 3.843535 3.291729 11 H 3.291343 3.843417 4.895171 3.420382 2.169713 12 H 3.279605 3.287895 4.156175 2.785932 2.162996 13 H 3.785796 3.355638 4.307591 2.167519 1.118490 14 H 2.709416 2.764973 3.807705 2.144116 1.124766 15 H 1.124764 2.144145 2.938360 2.764955 2.709275 16 H 1.118488 2.167529 2.434631 3.355644 3.785804 6 7 8 9 10 6 H 0.000000 7 C 3.856123 0.000000 8 C 3.307267 1.523614 0.000000 9 H 4.155513 1.121367 2.172583 0.000000 10 H 4.895244 1.119922 2.178395 1.803331 0.000000 11 H 4.248468 2.178379 1.119925 2.908653 2.291356 12 H 3.377387 2.172569 1.121366 2.272640 2.908367 13 H 2.434623 3.496146 2.183737 4.137598 4.209988 14 H 2.938280 2.861228 2.173365 3.836675 3.349507 15 H 3.807713 2.173364 2.860858 3.091236 2.451615 16 H 4.307597 2.183753 3.496135 2.450101 2.551799 11 12 13 14 15 11 H 0.000000 12 H 1.803331 0.000000 13 H 2.551960 2.449876 0.000000 14 H 2.451362 3.091196 1.807847 0.000000 15 H 3.348660 3.836565 3.792746 2.272264 0.000000 16 H 4.209635 4.137981 4.892486 3.792856 1.807850 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): 4.7609323 4.6810416 2.7528813 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 145.9768805519 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) = -0.794427304425E-02 A.U. after 10 cycles Convg = 0.5137D-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=1.70D-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=5.66D-07 Max=2.54D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.51D-08 Max=2.80D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.12D-09 Max=2.54D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.43 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 -0.000896184 0.002935696 -0.004343981 2 6 0.000701457 0.000269700 0.001209922 3 1 0.000379170 -0.000310108 0.001463754 4 6 0.000698346 -0.000267620 0.001210729 5 6 -0.000897410 -0.002932355 -0.004343998 6 1 0.000378313 0.000310035 0.001464184 7 6 0.000229552 -0.000888215 0.002512809 8 6 0.000227521 0.000883253 0.002507546 9 1 -0.000319422 -0.000248497 0.000221152 10 1 0.000131308 -0.000124901 0.000388521 11 1 0.000131138 0.000123782 0.000387577 12 1 -0.000319192 0.000248222 0.000220609 13 1 -0.000334104 -0.000058215 -0.001085765 14 1 0.000111817 -0.000970543 -0.000363368 15 1 0.000111783 0.000971623 -0.000363287 16 1 -0.000334093 0.000058143 -0.001086404 ------------------------------------------------------------------- Cartesian Forces: Max 0.004343998 RMS 0.001332421 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 = 0.23866 NET REACTION COORDINATE UP TO THIS POINT = 4.23446 # 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 0.090848 1.345691 0.389423 2 6 0 1.227609 0.671041 -0.295979 3 1 0 1.994443 1.288760 -0.777053 4 6 0 1.228180 -0.669923 -0.296085 5 6 0 0.092052 -1.345665 0.389285 6 1 0 1.995544 -1.286908 -0.777257 7 6 0 -1.220461 0.760194 -0.118230 8 6 0 -1.219873 -0.761239 -0.118021 9 1 0 -1.396132 1.130925 -1.162335 10 1 0 -2.063075 1.142646 0.513234 11 1 0 -2.061945 -1.144155 0.513890 12 1 0 -1.395696 -1.132378 -1.161954 13 1 0 0.111315 -2.452178 0.223395 14 1 0 0.172910 -1.169310 1.497439 15 1 0 0.171695 1.169169 1.497548 16 1 0 0.109181 2.452252 0.223760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489012 0.000000 3 H 2.233289 1.095921 0.000000 4 C 2.413741 1.340964 2.157528 0.000000 5 C 2.691357 2.413748 3.452482 1.489008 0.000000 6 H 3.452475 2.157525 2.575668 1.095922 2.233283 7 C 1.523171 2.456133 3.324009 2.841251 2.532766 8 C 2.532714 2.841349 3.868933 2.456218 1.523174 9 H 2.159905 2.801086 3.416044 3.298554 3.279591 10 H 2.167011 3.421379 4.260239 3.843535 3.294181 11 H 3.293834 3.843434 4.903049 3.421385 2.166987 12 H 3.279849 3.299085 4.183671 2.801485 2.159914 13 H 3.801552 3.357135 4.306005 2.166490 1.119045 14 H 2.749485 2.777702 3.812270 2.140025 1.125008 15 H 1.125006 2.140053 2.917280 2.777686 2.749360 16 H 1.119043 2.166500 2.430957 3.357138 3.801561 6 7 8 9 10 6 H 0.000000 7 C 3.868802 0.000000 8 C 3.324128 1.521433 0.000000 9 H 4.183021 1.121810 2.168396 0.000000 10 H 4.903110 1.120274 2.175833 1.803464 0.000000 11 H 4.260358 2.175825 1.120277 2.903278 2.286802 12 H 3.416486 2.168385 1.121809 2.263303 2.902996 13 H 2.430941 3.494234 2.178968 4.126896 4.211264 14 H 2.917201 2.876605 2.171653 3.850633 3.363544 15 H 3.812280 2.171658 2.876282 3.087803 2.442084 16 H 4.306009 2.178983 3.494241 2.435803 2.552951 11 12 13 14 15 11 H 0.000000 12 H 1.803463 0.000000 13 H 2.553110 2.435599 0.000000 14 H 2.441839 3.087759 1.809069 0.000000 15 H 3.362766 3.850556 3.839436 2.338479 0.000000 16 H 4.210951 4.127279 4.904431 3.839535 1.809073 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): 4.7539708 4.6839973 2.7356800 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 145.9080077201 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) = -0.878135164436E-02 A.U. after 10 cycles Convg = 0.4260D-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=1.63D-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=2.76D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.21D-09 Max=2.97D-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 -0.000273622 0.002583328 -0.003362581 2 6 0.001086485 0.000121529 0.001665479 3 1 0.000227883 -0.000230749 0.000721058 4 6 0.001085252 -0.000120106 0.001666037 5 6 -0.000273237 -0.002581634 -0.003361941 6 1 0.000227499 0.000230727 0.000721140 7 6 -0.000685554 -0.000063152 0.001622636 8 6 -0.000685654 0.000060264 0.001619034 9 1 -0.000404498 -0.000081421 0.000221178 10 1 0.000111787 -0.000046567 0.000342208 11 1 0.000111563 0.000046071 0.000341424 12 1 -0.000404091 0.000081210 0.000220716 13 1 -0.000093607 0.000065697 -0.000848291 14 1 0.000031856 -0.000855264 -0.000359580 15 1 0.000031525 0.000855939 -0.000359747 16 1 -0.000093587 -0.000065873 -0.000848771 ------------------------------------------------------------------- Cartesian Forces: Max 0.003362581 RMS 0.001074110 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 = 0.24758 NET REACTION COORDINATE UP TO THIS POINT = 4.48205 # 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 0.089819 1.354784 0.376816 2 6 0 1.231393 0.670826 -0.289181 3 1 0 2.011526 1.285001 -0.753533 4 6 0 1.231960 -0.669705 -0.289284 5 6 0 0.091025 -1.354753 0.376681 6 1 0 2.012617 -1.283142 -0.753734 7 6 0 -1.223219 0.759881 -0.112398 8 6 0 -1.222629 -0.760934 -0.112201 9 1 0 -1.415110 1.128491 -1.154643 10 1 0 -2.058970 1.140847 0.529635 11 1 0 -2.057844 -1.142373 0.530254 12 1 0 -1.414652 -1.129952 -1.154276 13 1 0 0.107876 -2.457470 0.184322 14 1 0 0.174166 -1.204904 1.488694 15 1 0 0.172935 1.204784 1.488807 16 1 0 0.105737 2.457550 0.184669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488133 0.000000 3 H 2.230586 1.096102 0.000000 4 C 2.418001 1.340531 2.155023 0.000000 5 C 2.709537 2.418012 3.454563 1.488131 0.000000 6 H 3.454554 2.155020 2.568143 1.096103 2.230579 7 C 1.522271 2.462580 3.339218 2.846561 2.537343 8 C 2.537305 2.846662 3.880324 2.462659 1.522273 9 H 2.159024 2.821783 3.453581 3.315017 3.283276 10 H 2.164814 3.423138 4.270391 3.844340 3.297559 11 H 3.297240 3.844249 4.909178 3.423138 2.164793 12 H 3.283533 3.315531 4.210854 2.822162 2.159035 13 H 3.817153 3.357490 4.302273 2.164249 1.119496 14 H 2.792023 2.792299 3.821400 2.136954 1.125139 15 H 1.125137 2.136981 2.900851 2.792284 2.791910 16 H 1.119495 2.164259 2.426340 3.357489 3.817164 6 7 8 9 10 6 H 0.000000 7 C 3.880191 0.000000 8 C 3.339323 1.520815 0.000000 9 H 4.210227 1.122038 2.166486 0.000000 10 H 4.909234 1.120635 2.174441 1.803192 0.000000 11 H 4.270491 2.174436 1.120638 2.899795 2.283220 12 H 3.453994 2.166477 1.122037 2.258443 2.899523 13 H 2.426322 3.494453 2.176328 4.119640 4.214541 14 H 2.900777 2.894229 2.170486 3.867527 3.377757 15 H 3.821412 2.170494 2.893938 3.084726 2.430124 16 H 4.302274 2.176340 3.494472 2.423454 2.557082 11 12 13 14 15 11 H 0.000000 12 H 1.803190 0.000000 13 H 2.557243 2.423271 0.000000 14 H 2.429894 3.084680 1.809613 0.000000 15 H 3.377032 3.867469 3.888190 2.409689 0.000000 16 H 4.214257 4.120016 4.915021 3.888282 1.809617 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): 4.7431952 4.6808366 2.7159643 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 145.8013962292 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) = -0.944404232180E-02 A.U. after 10 cycles Convg = 0.4352D-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=1.63D-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=3.16D-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 -0.000177091 0.002000644 -0.002627651 2 6 0.000838578 0.000067367 0.001490363 3 1 0.000181213 -0.000132072 0.000461676 4 6 0.000838286 -0.000066830 0.001490969 5 6 -0.000176163 -0.001999723 -0.002627016 6 1 0.000181058 0.000132075 0.000461752 7 6 -0.000575051 0.000010480 0.001215895 8 6 -0.000574297 -0.000011740 0.001213365 9 1 -0.000333163 -0.000056445 0.000214427 10 1 0.000119570 -0.000045832 0.000266212 11 1 0.000119361 0.000045523 0.000265642 12 1 -0.000332728 0.000056325 0.000213987 13 1 -0.000056743 0.000132793 -0.000665467 14 1 0.000002085 -0.000704293 -0.000354107 15 1 0.000001704 0.000704688 -0.000354275 16 1 -0.000056620 -0.000132961 -0.000665772 ------------------------------------------------------------------- Cartesian Forces: Max 0.002627651 RMS 0.000848189 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 = 0.24982 NET REACTION COORDINATE UP TO THIS POINT = 4.73186 # 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 0.088856 1.363765 0.364141 2 6 0 1.235157 0.670600 -0.282034 3 1 0 2.026961 1.281380 -0.731714 4 6 0 1.235724 -0.669477 -0.282133 5 6 0 0.090067 -1.363731 0.364010 6 1 0 2.028048 -1.279514 -0.731909 7 6 0 -1.225892 0.759624 -0.106652 8 6 0 -1.225298 -0.760683 -0.106467 9 1 0 -1.434405 1.126417 -1.146533 10 1 0 -2.054357 1.138937 0.546309 11 1 0 -2.053232 -1.140478 0.546891 12 1 0 -1.433921 -1.127882 -1.146181 13 1 0 0.104795 -2.461848 0.144472 14 1 0 0.174924 -1.241781 1.479394 15 1 0 0.173673 1.241676 1.479510 16 1 0 0.102655 2.461933 0.144803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487288 0.000000 3 H 2.227989 1.096457 0.000000 4 C 2.422199 1.340077 2.152678 0.000000 5 C 2.727496 2.422211 3.456701 1.487286 0.000000 6 H 3.456691 2.152674 2.560894 1.096458 2.227981 7 C 1.521577 2.468896 3.353206 2.851785 2.542028 8 C 2.541997 2.851883 3.890777 2.468969 1.521579 9 H 2.158424 2.842832 3.489577 3.331969 3.287339 10 H 2.162659 3.424382 4.279110 3.844647 3.300778 11 H 3.300480 3.844557 4.914082 3.424376 2.162641 12 H 3.287587 3.332456 4.237220 2.843188 2.158435 13 H 3.831948 3.357359 4.298160 2.161848 1.119945 14 H 2.835501 2.807833 3.832151 2.134434 1.125235 15 H 1.125233 2.134459 2.885440 2.807819 2.835397 16 H 1.119943 2.161857 2.421764 3.357357 3.831959 6 7 8 9 10 6 H 0.000000 7 C 3.890650 0.000000 8 C 3.353300 1.520307 0.000000 9 H 4.236626 1.122215 2.164858 0.000000 10 H 4.914140 1.120977 2.173019 1.802834 0.000000 11 H 4.279194 2.173015 1.120979 2.896454 2.279415 12 H 3.489963 2.164850 1.122214 2.254299 2.896192 13 H 2.421747 3.494521 2.173955 4.112357 4.217708 14 H 2.885368 2.912637 2.169570 3.885074 3.392368 15 H 3.832164 2.169579 2.912368 3.081445 2.417755 16 H 4.298161 2.173965 3.494545 2.411162 2.562074 11 12 13 14 15 11 H 0.000000 12 H 1.802830 0.000000 13 H 2.562233 2.410995 0.000000 14 H 2.417541 3.081396 1.809834 0.000000 15 H 3.391687 3.885025 3.937406 2.483458 0.000000 16 H 4.217449 4.112721 4.923781 3.937494 1.809838 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): 4.7315937 4.6777717 2.6967631 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 145.6940494794 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) = -0.996213591554E-02 A.U. after 10 cycles Convg = 0.4442D-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=4.56D-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=3.30D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.66 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 -0.000121547 0.001541172 -0.001986808 2 6 0.000585047 0.000070128 0.001182009 3 1 0.000115118 -0.000098966 0.000346149 4 6 0.000585215 -0.000070015 0.001182668 5 6 -0.000120539 -0.001540660 -0.001986320 6 1 0.000115042 0.000098967 0.000346268 7 6 -0.000397347 0.000033633 0.000926466 8 6 -0.000396432 -0.000034082 0.000924661 9 1 -0.000245225 -0.000047224 0.000189235 10 1 0.000109110 -0.000039325 0.000191173 11 1 0.000108918 0.000039119 0.000190780 12 1 -0.000244866 0.000047154 0.000188830 13 1 -0.000040410 0.000179173 -0.000500720 14 1 -0.000005758 -0.000563400 -0.000346673 15 1 -0.000006091 0.000563635 -0.000346808 16 1 -0.000040235 -0.000179308 -0.000500910 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986808 RMS 0.000649013 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 = 0.24989 NET REACTION COORDINATE UP TO THIS POINT = 4.98176 # 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 0.087925 1.372708 0.351496 2 6 0 1.238637 0.670374 -0.274785 3 1 0 2.041370 1.277845 -0.710282 4 6 0 1.239205 -0.669252 -0.274880 5 6 0 0.089142 -1.372672 0.351368 6 1 0 2.042455 -1.275974 -0.710467 7 6 0 -1.228303 0.759392 -0.100910 8 6 0 -1.227703 -0.760454 -0.100735 9 1 0 -1.453163 1.124339 -1.138224 10 1 0 -2.049461 1.137057 0.562684 11 1 0 -2.048336 -1.138610 0.563231 12 1 0 -1.452651 -1.125806 -1.137887 13 1 0 0.101841 -2.465378 0.104182 14 1 0 0.175607 -1.279698 1.469491 15 1 0 0.174333 1.279603 1.469610 16 1 0 0.099701 2.465467 0.104501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486485 0.000000 3 H 2.225380 1.096840 0.000000 4 C 2.426394 1.339626 2.150402 0.000000 5 C 2.745380 2.426406 3.458834 1.486483 0.000000 6 H 3.458825 2.150399 2.553819 1.096841 2.225372 7 C 1.520948 2.474661 3.366138 2.856550 2.546746 8 C 2.546718 2.856641 3.900391 2.474728 1.520950 9 H 2.157754 2.863109 3.523983 3.348309 3.291300 10 H 2.160683 3.425016 4.286626 3.844422 3.304091 11 H 3.303810 3.844332 4.918006 3.425004 2.160668 12 H 3.291536 3.348767 4.262460 2.863444 2.157765 13 H 3.846071 3.356913 4.293814 2.159480 1.120388 14 H 2.879733 2.824060 3.843632 2.132303 1.125308 15 H 1.125306 2.132326 2.870149 2.824045 2.879633 16 H 1.120387 2.159488 2.417518 3.356912 3.846084 6 7 8 9 10 6 H 0.000000 7 C 3.900273 0.000000 8 C 3.366225 1.519847 0.000000 9 H 4.261904 1.122394 2.163253 0.000000 10 H 4.918070 1.121289 2.171627 1.802449 0.000000 11 H 4.286695 2.171624 1.121290 2.893116 2.275668 12 H 3.524345 2.163244 1.122393 2.250146 2.892866 13 H 2.417503 3.494351 2.171738 4.104593 4.220885 14 H 2.870080 2.931725 2.168987 3.902879 3.407922 15 H 3.843643 2.168995 2.931471 3.077929 2.405845 16 H 4.293815 2.171745 3.494380 2.398827 2.567781 11 12 13 14 15 11 H 0.000000 12 H 1.802445 0.000000 13 H 2.567938 2.398673 0.000000 14 H 2.405647 3.077877 1.809792 0.000000 15 H 3.407277 3.902833 3.986795 2.559302 0.000000 16 H 4.220648 4.104944 4.930845 3.986881 1.809796 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): 4.7190507 4.6758304 2.6783649 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 145.5897146508 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) = -0.103540101625E-01 A.U. after 10 cycles Convg = 0.4817D-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=3.32D-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=2.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.29D-09 Max=3.41D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 47.75 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 -0.000075718 0.001162031 -0.001440190 2 6 0.000380602 0.000080454 0.000894693 3 1 0.000056626 -0.000080559 0.000262363 4 6 0.000380897 -0.000080491 0.000895304 5 6 -0.000074834 -0.001161736 -0.001439860 6 1 0.000056563 0.000080559 0.000262498 7 6 -0.000248639 0.000050072 0.000687774 8 6 -0.000247867 -0.000050183 0.000686510 9 1 -0.000169477 -0.000039713 0.000160622 10 1 0.000093885 -0.000031564 0.000129225 11 1 0.000093705 0.000031425 0.000128975 12 1 -0.000169222 0.000039663 0.000160270 13 1 -0.000027687 0.000212448 -0.000355494 14 1 -0.000010542 -0.000434312 -0.000338487 15 1 -0.000010800 0.000434455 -0.000338588 16 1 -0.000027492 -0.000212549 -0.000355614 ------------------------------------------------------------------- Cartesian Forces: Max 0.001440190 RMS 0.000481095 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 = 0.24989 NET REACTION COORDINATE UP TO THIS POINT = 5.23165 # 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 0.087025 1.381618 0.338877 2 6 0 1.241810 0.670154 -0.267462 3 1 0 2.054896 1.274368 -0.689034 4 6 0 1.242380 -0.669031 -0.267551 5 6 0 0.088247 -1.381580 0.338753 6 1 0 2.055982 -1.272492 -0.689207 7 6 0 -1.230441 0.759188 -0.095154 8 6 0 -1.229836 -0.760252 -0.094989 9 1 0 -1.471314 1.122213 -1.129751 10 1 0 -2.044322 1.135233 0.578729 11 1 0 -2.043199 -1.136795 0.579243 12 1 0 -1.470776 -1.123681 -1.129428 13 1 0 0.099009 -2.468044 0.063561 14 1 0 0.176251 -1.318478 1.458899 15 1 0 0.174954 1.318391 1.459019 16 1 0 0.096869 2.468137 0.063871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485718 0.000000 3 H 2.222750 1.097226 0.000000 4 C 2.430589 1.339185 2.148169 0.000000 5 C 2.763198 2.430600 3.460941 1.485716 0.000000 6 H 3.460932 2.148166 2.546861 1.097227 2.222742 7 C 1.520368 2.479848 3.378098 2.860835 2.551490 8 C 2.551464 2.860917 3.909224 2.479910 1.520370 9 H 2.156983 2.882523 3.556900 3.363938 3.295104 10 H 2.158906 3.425056 4.293037 3.843692 3.307535 11 H 3.307270 3.843600 4.921038 3.425039 2.158892 12 H 3.295327 3.364365 4.286601 2.882838 2.156993 13 H 3.859513 3.356167 4.289236 2.157170 1.120826 14 H 2.924539 2.840844 3.855615 2.130502 1.125368 15 H 1.125366 2.130524 2.854864 2.840826 2.924442 16 H 1.120825 2.157178 2.413673 3.356167 3.859527 6 7 8 9 10 6 H 0.000000 7 C 3.909118 0.000000 8 C 3.378178 1.519441 0.000000 9 H 4.286083 1.122585 2.161647 0.000000 10 H 4.921107 1.121575 2.170287 1.802058 0.000000 11 H 4.293095 2.170286 1.121576 2.889781 2.272028 12 H 3.557241 2.161638 1.122585 2.245894 2.889541 13 H 2.413659 3.493946 2.169682 4.096322 4.224082 14 H 2.854796 2.951366 2.168702 3.920784 3.424375 15 H 3.855622 2.168709 2.951125 3.074153 2.394503 16 H 4.289237 2.169688 3.493978 2.386512 2.574182 11 12 13 14 15 11 H 0.000000 12 H 1.802054 0.000000 13 H 2.574336 2.386370 0.000000 14 H 2.394319 3.074098 1.809541 0.000000 15 H 3.423762 3.920740 4.036108 2.636869 0.000000 16 H 4.223865 4.096660 4.936182 4.036193 1.809544 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): 4.7056294 4.6750802 2.6607629 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 145.4887906666 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) = -0.106382467305E-01 A.U. after 10 cycles Convg = 0.4480D-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 47.85 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 -0.000038506 0.000837315 -0.000979592 2 6 0.000226602 0.000090411 0.000645303 3 1 0.000010698 -0.000066144 0.000193647 4 6 0.000226877 -0.000090485 0.000645767 5 6 -0.000037804 -0.000837142 -0.000979399 6 1 0.000010628 0.000066140 0.000193763 7 6 -0.000138483 0.000062532 0.000485356 8 6 -0.000137934 -0.000062512 0.000484544 9 1 -0.000108377 -0.000032782 0.000134820 10 1 0.000079350 -0.000025011 0.000079074 11 1 0.000079183 0.000024924 0.000078943 12 1 -0.000108222 0.000032737 0.000134532 13 1 -0.000017235 0.000237298 -0.000228119 14 1 -0.000014780 -0.000315750 -0.000330184 15 1 -0.000014964 0.000315841 -0.000330257 16 1 -0.000017032 -0.000237374 -0.000228198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000979592 RMS 0.000341570 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 = 0.24990 NET REACTION COORDINATE UP TO THIS POINT = 5.48155 # 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 0.086148 1.390422 0.326251 2 6 0 1.244734 0.669939 -0.260063 3 1 0 2.067677 1.270969 -0.667835 4 6 0 1.245306 -0.668816 -0.260146 5 6 0 0.087377 -1.390382 0.326129 6 1 0 2.068764 -1.269088 -0.667997 7 6 0 -1.232358 0.759009 -0.089377 8 6 0 -1.231748 -0.760075 -0.089221 9 1 0 -1.489000 1.120064 -1.121085 10 1 0 -2.038930 1.133456 0.594550 11 1 0 -2.037807 -1.135027 0.595036 12 1 0 -1.488439 -1.121535 -1.120775 13 1 0 0.096302 -2.469771 0.022726 14 1 0 0.176836 -1.357817 1.447516 15 1 0 0.175514 1.357737 1.447640 16 1 0 0.094164 2.469867 0.023029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484985 0.000000 3 H 2.220120 1.097611 0.000000 4 C 2.434742 1.338755 2.145990 0.000000 5 C 2.780804 2.434753 3.462997 1.484984 0.000000 6 H 3.462988 2.145987 2.540057 1.097612 2.220112 7 C 1.519831 2.484564 3.389240 2.864728 2.556214 8 C 2.556189 2.864803 3.917415 2.484621 1.519834 9 H 2.156146 2.901254 3.588615 3.379014 3.298747 10 H 2.157307 3.424567 4.298458 3.842511 3.311040 11 H 3.310789 3.842417 4.923277 3.424546 2.157295 12 H 3.298960 3.379414 4.309895 2.901551 2.156155 13 H 3.872120 3.355092 4.284428 2.154916 1.121255 14 H 2.969559 2.857977 3.867882 2.128958 1.125422 15 H 1.125419 2.128978 2.839550 2.857955 2.969463 16 H 1.121253 2.154924 2.410271 3.355093 3.872136 6 7 8 9 10 6 H 0.000000 7 C 3.917319 0.000000 8 C 3.389316 1.519084 0.000000 9 H 4.309411 1.122786 2.160057 0.000000 10 H 4.923352 1.121839 2.168996 1.801668 0.000000 11 H 4.298506 2.168995 1.121841 2.886468 2.268483 12 H 3.588938 2.160048 1.122785 2.241599 2.886237 13 H 2.410258 3.493269 2.167789 4.087591 4.227226 14 H 2.839483 2.971334 2.168633 3.938607 3.441455 15 H 3.867884 2.168640 2.971103 3.070088 2.383657 16 H 4.284431 2.167794 3.493303 2.374315 2.581224 11 12 13 14 15 11 H 0.000000 12 H 1.801664 0.000000 13 H 2.581376 2.374182 0.000000 14 H 2.383485 3.070032 1.809130 0.000000 15 H 3.440871 3.938563 4.084907 2.715554 0.000000 16 H 4.227026 4.087920 4.939638 4.084993 1.809134 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): 4.6916940 4.6752410 2.6439179 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 145.3914752384 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) = -0.108308709700E-01 A.U. after 10 cycles Convg = 0.4698D-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=2.44D-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 47.95 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 -0.000008596 0.000558660 -0.000592241 2 6 0.000113481 0.000099164 0.000429571 3 1 -0.000025067 -0.000054388 0.000136582 4 6 0.000113684 -0.000099234 0.000429823 5 6 -0.000008075 -0.000558564 -0.000592166 6 1 -0.000025144 0.000054375 0.000136661 7 6 -0.000060503 0.000071832 0.000312568 8 6 -0.000060165 -0.000071766 0.000312158 9 1 -0.000059261 -0.000026593 0.000112797 10 1 0.000066532 -0.000019809 0.000037858 11 1 0.000066391 0.000019768 0.000037822 12 1 -0.000059191 0.000026550 0.000112583 13 1 -0.000008699 0.000254151 -0.000117042 14 1 -0.000018391 -0.000207578 -0.000319914 15 1 -0.000018510 0.000207637 -0.000319964 16 1 -0.000008488 -0.000254206 -0.000117094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592241 RMS 0.000227867 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 = 0.24990 NET REACTION COORDINATE UP TO THIS POINT = 5.73145 # 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 0.085289 1.399029 0.313574 2 6 0 1.247482 0.669730 -0.252582 3 1 0 2.079855 1.267680 -0.646532 4 6 0 1.248055 -0.668607 -0.252661 5 6 0 0.086524 -1.398989 0.313453 6 1 0 2.080943 -1.265792 -0.646685 7 6 0 -1.234116 0.758851 -0.083571 8 6 0 -1.233502 -0.759919 -0.083421 9 1 0 -1.506401 1.117931 -1.112176 10 1 0 -2.033257 1.131721 0.610275 11 1 0 -2.032133 -1.133296 0.610742 12 1 0 -1.505826 -1.119408 -1.111872 13 1 0 0.093727 -2.470477 -0.018213 14 1 0 0.177339 -1.397386 1.435259 15 1 0 0.175988 1.397308 1.435386 16 1 0 0.091589 2.470577 -0.017913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484285 0.000000 3 H 2.217509 1.097992 0.000000 4 C 2.438804 1.338337 2.143882 0.000000 5 C 2.798018 2.438814 3.464976 1.484283 0.000000 6 H 3.464968 2.143880 2.533472 1.097993 2.217501 7 C 1.519336 2.488943 3.399741 2.868345 2.560858 8 C 2.560834 2.868413 3.925123 2.488997 1.519339 9 H 2.155286 2.919530 3.619458 3.393745 3.302228 10 H 2.155858 3.423625 4.302992 3.840944 3.314524 11 H 3.314280 3.840847 4.924821 3.423599 2.155848 12 H 3.302434 3.394127 4.332648 2.919816 2.155295 13 H 3.883713 3.353652 4.279405 2.152714 1.121669 14 H 3.014397 2.875236 3.880206 2.127587 1.125477 15 H 1.125474 2.127606 2.824163 2.875210 3.014302 16 H 1.121668 2.152721 2.407348 3.353654 3.883731 6 7 8 9 10 6 H 0.000000 7 C 3.925034 0.000000 8 C 3.399812 1.518770 0.000000 9 H 4.332188 1.122990 2.158502 0.000000 10 H 4.924902 1.122087 2.167746 1.801279 0.000000 11 H 4.303030 2.167746 1.122088 2.883203 2.265017 12 H 3.619770 2.158493 1.122990 2.237339 2.882978 13 H 2.407337 3.492277 2.166056 4.078459 4.230235 14 H 2.824095 2.991389 2.168692 3.956163 3.458861 15 H 3.880203 2.168698 2.991165 3.065707 2.373207 16 H 4.279408 2.166059 3.492315 2.362337 2.588847 11 12 13 14 15 11 H 0.000000 12 H 1.801275 0.000000 13 H 2.588999 2.362211 0.000000 14 H 2.373044 3.065647 1.808617 0.000000 15 H 3.458293 3.956120 4.132733 2.794695 0.000000 16 H 4.230048 4.078784 4.941054 4.132820 1.808621 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): 4.6776789 4.6759454 2.6277877 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 145.2979162289 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) = -0.109453555058E-01 A.U. after 10 cycles Convg = 0.4497D-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=3.75D-03 Max=1.69D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.37D-04 Max=1.33D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.73D-05 Max=3.22D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.79D-06 Max=2.42D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.78D-07 Max=2.73D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.38D-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 48.05 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 0.000015766 0.000323844 -0.000263654 2 6 0.000028939 0.000106867 0.000241627 3 1 -0.000053752 -0.000045105 0.000088384 4 6 0.000029071 -0.000106921 0.000241691 5 6 0.000016105 -0.000323821 -0.000263683 6 1 -0.000053823 0.000045077 0.000088423 7 6 -0.000004712 0.000078829 0.000163676 8 6 -0.000004556 -0.000078766 0.000163632 9 1 -0.000018875 -0.000021321 0.000094071 10 1 0.000055341 -0.000015745 0.000003007 11 1 0.000055261 0.000015753 0.000003031 12 1 -0.000018872 0.000021289 0.000093969 13 1 -0.000001780 0.000263587 -0.000020511 14 1 -0.000021246 -0.000110536 -0.000306557 15 1 -0.000021302 0.000110567 -0.000306556 16 1 -0.000001565 -0.000263598 -0.000020550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323844 RMS 0.000141508 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 = 0.24992 NET REACTION COORDINATE UP TO THIS POINT = 5.98137 # 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 0.084442 1.407370 0.300814 2 6 0 1.250109 0.669528 -0.245010 3 1 0 2.091530 1.264527 -0.625001 4 6 0 1.250682 -0.668401 -0.245091 5 6 0 0.085685 -1.407331 0.300686 6 1 0 2.092616 -1.262627 -0.625158 7 6 0 -1.235760 0.758711 -0.077738 8 6 0 -1.235148 -0.759780 -0.077573 9 1 0 -1.523637 1.115834 -1.102995 10 1 0 -2.027285 1.130032 0.625976 11 1 0 -2.026143 -1.131585 0.626483 12 1 0 -1.523093 -1.117343 -1.102658 13 1 0 0.091283 -2.470107 -0.059192 14 1 0 0.177748 -1.436931 1.422064 15 1 0 0.176354 1.436835 1.422205 16 1 0 0.089150 2.470214 -0.058870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483615 0.000000 3 H 2.214936 1.098365 0.000000 4 C 2.442735 1.337930 2.141861 0.000000 5 C 2.814702 2.442747 3.466863 1.483613 0.000000 6 H 3.466853 2.141858 2.527154 1.098366 2.214927 7 C 1.518879 2.493086 3.409722 2.871768 2.565377 8 C 2.565352 2.871839 3.932465 2.493143 1.518882 9 H 2.154435 2.937514 3.649660 3.408275 3.305541 10 H 2.154539 3.422278 4.306700 3.839034 3.317931 11 H 3.317668 3.838924 4.925728 3.422245 2.154530 12 H 3.305764 3.408683 4.355107 2.937822 2.154445 13 H 3.894159 3.351822 4.274180 2.150560 1.122067 14 H 3.058751 2.892450 3.892417 2.126319 1.125540 15 H 1.125537 2.126338 2.808673 2.892417 3.058645 16 H 1.122066 2.150568 2.404935 3.351826 3.894181 6 7 8 9 10 6 H 0.000000 7 C 3.932374 0.000000 8 C 3.409798 1.518491 0.000000 9 H 4.354617 1.123193 2.156999 0.000000 10 H 4.925823 1.122321 2.166529 1.800890 0.000000 11 H 4.306734 2.166530 1.122323 2.880017 2.261617 12 H 3.649996 2.156989 1.123193 2.233177 2.879770 13 H 2.404924 3.490939 2.164481 4.068963 4.233058 14 H 2.808597 3.011355 2.168807 3.973317 3.476381 15 H 3.892409 2.168813 3.011111 3.060988 2.363077 16 H 4.274185 2.164482 3.490984 2.350664 2.596998 11 12 13 14 15 11 H 0.000000 12 H 1.800887 0.000000 13 H 2.597169 2.350532 0.000000 14 H 2.362905 3.060918 1.808051 0.000000 15 H 3.475765 3.973271 4.179230 2.873766 0.000000 16 H 4.232862 4.069322 4.940321 4.179330 1.808054 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): 4.6769132 4.6639109 2.6123426 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 145.2082220772 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) = -0.109929119844E-01 A.U. after 10 cycles Convg = 0.4548D-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=3.39D-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=2.31D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.34D-09 Max=3.69D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.15 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 0.000036020 0.000129903 0.000018771 2 6 -0.000036380 0.000113652 0.000076439 3 1 -0.000077238 -0.000037921 0.000046732 4 6 -0.000036330 -0.000113707 0.000076415 5 6 0.000036053 -0.000130050 0.000018715 6 1 -0.000077270 0.000037848 0.000046726 7 6 0.000036487 0.000084046 0.000034077 8 6 0.000036477 -0.000084271 0.000034399 9 1 0.000015176 -0.000016927 0.000077704 10 1 0.000045270 -0.000012521 -0.000027120 11 1 0.000045483 0.000012654 -0.000027227 12 1 0.000015202 0.000016992 0.000078014 13 1 0.000003767 0.000267054 0.000063539 14 1 -0.000023378 -0.000024886 -0.000290481 15 1 -0.000023348 0.000024889 -0.000290136 16 1 0.000004009 -0.000266756 0.000063434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290481 RMS 0.000097482 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 = 0.24996 NET REACTION COORDINATE UP TO THIS POINT = 6.23133 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000694 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 0.372281 1.419122 0.520483 2 6 0 1.226923 0.704398 -0.279758 3 1 0 1.808647 1.220681 -1.060992 4 6 0 1.227559 -0.703297 -0.279901 5 6 0 0.373654 -1.418945 0.520286 6 1 0 1.809693 -1.218896 -1.061282 7 6 0 -1.497325 0.684040 -0.255218 8 6 0 -1.496859 -0.685221 -0.254874 9 1 0 -1.316571 1.245128 -1.183854 10 1 0 -2.013795 1.244318 0.539108 11 1 0 -2.012773 -1.245467 0.539829 12 1 0 -1.315825 -1.246674 -1.183231 13 1 0 0.248395 -2.500977 0.375019 14 1 0 0.045844 -1.043811 1.502470 15 1 0 0.044648 1.043448 1.502522 16 1 0 0.246162 2.501093 0.375503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371725 0.000000 3 H 2.145598 1.102397 0.000000 4 C 2.424206 1.407695 2.156260 0.000000 5 C 2.838067 2.424195 3.395184 1.371716 0.000000 6 H 3.395184 2.156261 2.439578 1.102397 2.145597 7 C 2.153481 2.724434 3.444809 3.057827 2.919677 8 C 2.919439 3.057883 3.899829 2.724593 2.153611 9 H 2.405672 2.753024 3.127728 3.329578 3.585838 10 H 2.392543 3.385898 4.143904 3.869154 3.576763 11 H 3.576156 3.869022 4.821594 3.386098 2.392804 12 H 3.585918 3.329942 3.983104 2.753192 2.405408 13 H 3.924752 3.414773 4.283369 2.149264 1.098902 14 H 2.671497 2.761796 3.847952 2.165467 1.101304 15 H 1.101306 2.165468 3.116843 2.761780 2.671406 16 H 1.098902 2.149272 2.478776 3.414792 3.924781 6 7 8 9 10 6 H 0.000000 7 C 3.899651 0.000000 8 C 3.445053 1.369262 0.000000 9 H 3.982457 1.099935 2.149827 0.000000 10 H 4.821590 1.100730 2.149594 1.858688 0.000000 11 H 4.144335 2.149601 1.100726 3.107868 2.489785 12 H 3.128020 2.149839 1.099931 2.491802 3.107838 13 H 2.478778 3.686335 2.596082 4.348851 4.378545 14 H 3.116832 2.907973 2.365751 3.783088 3.225789 15 H 3.847945 2.365693 2.907402 3.018312 2.281601 16 H 4.283375 2.596004 3.686203 2.539917 2.591072 11 12 13 14 15 11 H 0.000000 12 H 1.858676 0.000000 13 H 2.591592 2.539331 0.000000 14 H 2.281501 3.017994 1.853511 0.000000 15 H 3.224731 3.782700 3.725013 2.087259 0.000000 16 H 4.377956 4.349162 5.002070 3.725121 1.853512 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): 4.3613073 3.8252522 2.4381176 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 142.0995195410 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) = 0.110740189867 A.U. after 16 cycles Convg = 0.2908D-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=8.63D-04 Max=7.89D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.32D-04 Max=1.10D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.55D-05 Max=8.33D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.97D-06 Max=9.05D-06 LinEq1: Iter= 7 NonCon= 51 RMS=1.97D-07 Max=1.22D-06 LinEq1: Iter= 8 NonCon= 15 RMS=2.83D-08 Max=1.97D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.41D-09 Max=2.26D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 59.25 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 0.010417699 0.003538178 0.003617529 2 6 -0.000776682 0.002515289 0.000846448 3 1 -0.000324711 -0.000240060 -0.000054604 4 6 -0.000774019 -0.002511646 0.000847129 5 6 0.010412346 -0.003532715 0.003618243 6 1 -0.000326029 0.000240112 -0.000055118 7 6 -0.010634251 -0.002878958 -0.004111653 8 6 -0.010629366 0.002864678 -0.004115340 9 1 0.000521399 -0.000145695 0.000481676 10 1 0.000575022 -0.000132969 -0.000157122 11 1 0.000575968 0.000134676 -0.000156133 12 1 0.000518147 0.000147448 0.000476392 13 1 0.000497742 0.000021026 0.000289428 14 1 -0.000276196 -0.000009526 -0.000907990 15 1 -0.000273220 0.000011595 -0.000905950 16 1 0.000496151 -0.000021433 0.000287064 ------------------------------------------------------------------- Cartesian Forces: Max 0.010634251 RMS 0.003428985 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 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 0.372339 1.419286 0.520624 2 6 0 1.226934 0.704170 -0.279897 3 1 0 1.809344 1.220660 -1.059973 4 6 0 1.227569 -0.703067 -0.280038 5 6 0 0.373708 -1.419109 0.520428 6 1 0 1.810384 -1.218873 -1.060265 7 6 0 -1.497609 0.684367 -0.255257 8 6 0 -1.497140 -0.685552 -0.254920 9 1 0 -1.316755 1.244297 -1.183921 10 1 0 -2.015004 1.243733 0.538156 11 1 0 -2.013970 -1.244882 0.538880 12 1 0 -1.316038 -1.245829 -1.183325 13 1 0 0.249835 -2.501023 0.375645 14 1 0 0.047680 -1.044193 1.502324 15 1 0 0.046503 1.043845 1.502387 16 1 0 0.247593 2.501137 0.376112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372063 0.000000 3 H 2.145396 1.102035 0.000000 4 C 2.424224 1.407238 2.155803 0.000000 5 C 2.838396 2.424218 3.395159 1.372058 0.000000 6 H 3.395154 2.155802 2.439533 1.102036 2.145396 7 C 2.153788 2.724727 3.445449 3.058135 2.920296 8 C 2.920062 3.058191 3.900588 2.724881 2.153913 9 H 2.406061 2.753061 3.128644 3.329086 3.585554 10 H 2.393852 3.386813 4.144898 3.869594 3.577288 11 H 3.576674 3.869453 4.822133 3.387000 2.394097 12 H 3.585651 3.329472 3.983314 2.753262 2.405834 13 H 3.924902 3.414341 4.282989 2.149077 1.098565 14 H 2.671678 2.761109 3.846867 2.164560 1.100444 15 H 1.100447 2.164563 3.115214 2.761097 2.671601 16 H 1.098565 2.149080 2.478110 3.414354 3.924928 6 7 8 9 10 6 H 0.000000 7 C 3.900408 0.000000 8 C 3.445683 1.369919 0.000000 9 H 3.982649 1.099384 2.149395 0.000000 10 H 4.822134 1.100042 2.149254 1.858252 0.000000 11 H 4.145314 2.149253 1.100038 3.106472 2.488616 12 H 3.128959 2.149404 1.099384 2.490126 3.106440 13 H 2.478116 3.687589 2.597204 4.349008 4.379396 14 H 3.115205 2.909456 2.367066 3.783488 3.227831 15 H 3.846863 2.367028 2.908913 3.019089 2.284624 16 H 4.282986 2.597116 3.687449 2.541758 2.593581 11 12 13 14 15 11 H 0.000000 12 H 1.858252 0.000000 13 H 2.594099 2.541231 0.000000 14 H 2.284492 3.018790 1.852736 0.000000 15 H 3.226789 3.783143 3.725183 2.088038 0.000000 16 H 4.378792 4.349315 5.002161 3.725275 1.852736 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): 4.3609966 3.8241070 2.4375345 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 142.0969333362 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) = 0.110732909133 A.U. after 10 cycles Convg = 0.3882D-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 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 0.010574364 0.003299448 0.003060789 2 6 -0.000927611 0.002769271 0.001088761 3 1 -0.000228987 -0.000137699 -0.000272524 4 6 -0.000926603 -0.002768622 0.001090384 5 6 0.010571037 -0.003290355 0.003058731 6 1 -0.000229759 0.000137666 -0.000272659 7 6 -0.010277719 -0.003728621 -0.004041614 8 6 -0.010275794 0.003715749 -0.004046907 9 1 0.000586175 0.000101649 0.000209432 10 1 0.000438328 0.000139202 0.000162018 11 1 0.000438781 -0.000138722 0.000161806 12 1 0.000584601 -0.000100047 0.000207728 13 1 0.000400183 -0.000193673 0.000222471 14 1 -0.000564082 0.000176220 -0.000424971 15 1 -0.000561748 -0.000175090 -0.000424136 16 1 0.000398835 0.000193625 0.000220690 ------------------------------------------------------------------- Cartesian Forces: Max 0.010574364 RMS 0.003410102 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002912 Magnitude of corrector gradient = 0.0236563869 Magnitude of analytic gradient = 0.0236258772 Magnitude of difference = 0.0001042250 Angle between gradients (degrees)= 0.2415 Pt 26 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: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24898 NET REACTION COORDINATE UP TO THIS POINT = 0.24898 # OF POINTS ALONG THE PATH = 26 # 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 0.388948 1.424330 0.525252 2 6 0 1.225438 0.708714 -0.278060 3 1 0 1.805028 1.218140 -1.064891 4 6 0 1.226076 -0.707610 -0.278199 5 6 0 0.390313 -1.424138 0.525053 6 1 0 1.806057 -1.216355 -1.065184 7 6 0 -1.513621 0.678175 -0.261536 8 6 0 -1.513150 -0.679379 -0.261205 9 1 0 -1.306534 1.246398 -1.180081 10 1 0 -2.006923 1.246349 0.541095 11 1 0 -2.005887 -1.247490 0.541812 12 1 0 -1.305830 -1.247908 -1.179510 13 1 0 0.256730 -2.504250 0.379439 14 1 0 0.037218 -1.041119 1.494600 15 1 0 0.036074 1.040786 1.494674 16 1 0 0.254469 2.504364 0.379882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362766 0.000000 3 H 2.139240 1.102063 0.000000 4 C 2.427238 1.416324 2.159302 0.000000 5 C 2.848468 2.427238 3.392783 1.362764 0.000000 6 H 3.392772 2.159299 2.434496 1.102063 2.139242 7 C 2.189875 2.739279 3.456930 3.070279 2.943367 8 C 2.943141 3.070333 3.905994 2.739424 2.189986 9 H 2.411323 2.741100 3.113821 3.323500 3.594236 10 H 2.402525 3.377606 4.136539 3.865421 3.588663 11 H 3.588054 3.865279 4.814966 3.377791 2.402761 12 H 3.594349 3.323898 3.971394 2.741319 2.411119 13 H 3.933507 3.419625 4.282464 2.144769 1.098038 14 H 2.672413 2.759729 3.844529 2.160424 1.100637 15 H 1.100638 2.160427 3.116412 2.759723 2.672359 16 H 1.098039 2.144768 2.479107 3.419630 3.933530 6 7 8 9 10 6 H 0.000000 7 C 3.905810 0.000000 8 C 3.457146 1.357554 0.000000 9 H 3.970715 1.099766 2.143744 0.000000 10 H 4.814962 1.100175 2.143811 1.858223 0.000000 11 H 4.136946 2.143800 1.100171 3.110222 2.493839 12 H 3.114147 2.143747 1.099769 2.494306 3.110198 13 H 2.479117 3.697677 2.621651 4.352384 4.383748 14 H 3.116407 2.906043 2.370094 3.767270 3.212506 15 H 3.844528 2.370088 2.905542 2.999864 2.263936 16 H 4.282452 2.621549 3.697524 2.540215 2.592775 11 12 13 14 15 11 H 0.000000 12 H 1.858233 0.000000 13 H 2.593308 2.539746 0.000000 14 H 2.263773 2.999568 1.852706 0.000000 15 H 3.211504 3.766973 3.722864 2.081906 0.000000 16 H 4.383130 4.352675 5.008614 3.722935 1.852705 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): 4.3450752 3.7850172 2.4189539 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 141.9656987085 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) = 0.108437686750 A.U. after 13 cycles Convg = 0.2503D-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=3.89D+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=8.87D-04 Max=8.04D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.23D-04 Max=9.28D-04 LinEq1: Iter= 5 NonCon= 51 RMS=1.12D-05 Max=8.23D-05 LinEq1: Iter= 6 NonCon= 51 RMS=1.55D-06 Max=9.14D-06 LinEq1: Iter= 7 NonCon= 49 RMS=1.74D-07 Max=1.05D-06 LinEq1: Iter= 8 NonCon= 7 RMS=2.53D-08 Max=1.75D-07 LinEq1: Iter= 9 NonCon= 0 RMS=3.08D-09 Max=1.14D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 57.47 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 0.015908232 0.006153845 0.006375104 2 6 -0.000158443 0.003003412 0.000768166 3 1 -0.000348748 -0.000227331 -0.000605560 4 6 -0.000158810 -0.003004829 0.000769822 5 6 0.015908863 -0.006136761 0.006369154 6 1 -0.000349193 0.000227065 -0.000605238 7 6 -0.016755865 -0.002720654 -0.006709511 8 6 -0.016755277 0.002704207 -0.006711790 9 1 0.000769971 0.000040053 0.000584103 10 1 0.000760911 0.000133795 0.000119573 11 1 0.000759518 -0.000134435 0.000118207 12 1 0.000771134 -0.000038683 0.000585893 13 1 0.000745444 -0.000560228 0.000422081 14 1 -0.000921597 0.000108919 -0.000950833 15 1 -0.000920390 -0.000109059 -0.000950325 16 1 0.000744252 0.000560684 0.000421153 ------------------------------------------------------------------- Cartesian Forces: Max 0.016755865 RMS 0.005319497 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: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24966 NET REACTION COORDINATE UP TO THIS POINT = 0.49864 # 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 0.405202 1.430433 0.531070 2 6 0 1.225042 0.712165 -0.277045 3 1 0 1.800676 1.215339 -1.071197 4 6 0 1.225681 -0.711062 -0.277184 5 6 0 0.406568 -1.430226 0.530866 6 1 0 1.801700 -1.213559 -1.071487 7 6 0 -1.530359 0.674441 -0.268153 8 6 0 -1.529889 -0.675661 -0.267822 9 1 0 -1.298026 1.248669 -1.176373 10 1 0 -2.000251 1.248982 0.543502 11 1 0 -1.999229 -1.250122 0.544205 12 1 0 -1.297302 -1.250174 -1.175796 13 1 0 0.267275 -2.509556 0.385176 14 1 0 0.026344 -1.039391 1.486507 15 1 0 0.025213 1.039055 1.486583 16 1 0 0.265003 2.509678 0.385613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356870 0.000000 3 H 2.135619 1.102368 0.000000 4 C 2.431555 1.423227 2.161504 0.000000 5 C 2.860659 2.431554 3.392515 1.356867 0.000000 6 H 3.392504 2.161500 2.428898 1.102369 2.135620 7 C 2.226360 2.755673 3.468897 3.084714 2.969805 8 C 2.969585 3.084767 3.913305 2.755813 2.226463 9 H 2.418551 2.731757 3.100666 3.319365 3.605105 10 H 2.412319 3.371051 4.129822 3.862892 3.601540 11 H 3.600949 3.862763 4.809085 3.371248 2.412566 12 H 3.605213 3.319750 3.960702 2.731956 2.418323 13 H 3.945101 3.425688 4.283362 2.142859 1.097990 14 H 2.675149 2.759518 3.843685 2.157966 1.100260 15 H 1.100261 2.157970 3.118587 2.759513 2.675103 16 H 1.097991 2.142858 2.481108 3.425692 3.945121 6 7 8 9 10 6 H 0.000000 7 C 3.913120 0.000000 8 C 3.469107 1.350102 0.000000 9 H 3.960034 1.099354 2.140624 0.000000 10 H 4.809067 1.099855 2.140966 1.857712 0.000000 11 H 4.130238 2.140959 1.099851 3.113845 2.499104 12 H 3.100973 2.140625 1.099355 2.498842 3.113825 13 H 2.481116 3.714319 2.649411 4.360373 4.392419 14 H 3.118583 2.905061 2.373148 3.752347 3.198905 15 H 3.843683 2.373151 2.904570 2.980979 2.244097 16 H 4.283348 2.649307 3.714161 2.544210 2.597240 11 12 13 14 15 11 H 0.000000 12 H 1.857716 0.000000 13 H 2.597789 2.543733 0.000000 14 H 2.243945 2.980659 1.852664 0.000000 15 H 3.197932 3.752050 3.723484 2.078446 0.000000 16 H 4.391809 4.360651 5.019234 3.723548 1.852665 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): 4.3220730 3.7406904 2.3970838 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 141.7741728778 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) = 0.105446341804 A.U. after 12 cycles Convg = 0.3821D-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=1.17D-06 Max=9.03D-06 LinEq1: Iter= 7 NonCon= 37 RMS=1.46D-07 Max=7.41D-07 LinEq1: Iter= 8 NonCon= 3 RMS=2.15D-08 Max=1.49D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.75D-09 Max=1.06D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 55.88 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 0.018199321 0.007182832 0.007118071 2 6 -0.000056390 0.003224890 0.000827799 3 1 -0.000390405 -0.000284405 -0.000536468 4 6 -0.000055034 -0.003224920 0.000828011 5 6 0.018199868 -0.007165504 0.007112865 6 1 -0.000390890 0.000284024 -0.000536247 7 6 -0.019274588 -0.003110743 -0.007615767 8 6 -0.019274428 0.003092284 -0.007615676 9 1 0.000622652 0.000092744 0.000432154 10 1 0.000515362 0.000140458 0.000046621 11 1 0.000513886 -0.000140486 0.000045566 12 1 0.000624333 -0.000092053 0.000432598 13 1 0.001179500 -0.000544832 0.000630105 14 1 -0.000796376 0.000014060 -0.000899782 15 1 -0.000795258 -0.000014028 -0.000899353 16 1 0.001178447 0.000545679 0.000629502 ------------------------------------------------------------------- Cartesian Forces: Max 0.019274588 RMS 0.006084326 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: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24974 NET REACTION COORDINATE UP TO THIS POINT = 0.74838 # 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 0.421295 1.436779 0.537140 2 6 0 1.225010 0.714992 -0.276282 3 1 0 1.797099 1.212566 -1.076729 4 6 0 1.225651 -0.713889 -0.276421 5 6 0 0.422662 -1.436556 0.536931 6 1 0 1.798119 -1.210788 -1.077017 7 6 0 -1.547379 0.671558 -0.274836 8 6 0 -1.546909 -0.672793 -0.274504 9 1 0 -1.292415 1.250477 -1.173678 10 1 0 -1.996923 1.251088 0.544393 11 1 0 -1.995916 -1.252226 0.545085 12 1 0 -1.291671 -1.251978 -1.173098 13 1 0 0.281372 -2.515575 0.392392 14 1 0 0.018293 -1.039121 1.479472 15 1 0 0.017172 1.038784 1.479551 16 1 0 0.279089 2.515707 0.392825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352253 0.000000 3 H 2.132529 1.102534 0.000000 4 C 2.436029 1.428880 2.162931 0.000000 5 C 2.873335 2.436029 3.392761 1.352251 0.000000 6 H 3.392750 2.162928 2.423354 1.102535 2.132530 7 C 2.262862 2.772730 3.481559 3.099864 2.997361 8 C 2.997147 3.099917 3.921803 2.772865 2.262956 9 H 2.428664 2.725710 3.091268 3.317297 3.617709 10 H 2.425348 3.367753 4.126030 3.862622 3.616335 11 H 3.615760 3.862506 4.805460 3.367962 2.425605 12 H 3.617814 3.317670 3.952691 2.725890 2.428416 13 H 3.957478 3.431346 4.284248 2.141272 1.097787 14 H 2.679642 2.759665 3.842969 2.155609 1.099933 15 H 1.099934 2.155612 3.119761 2.759660 2.679602 16 H 1.097787 2.141272 2.482362 3.431350 3.957495 6 7 8 9 10 6 H 0.000000 7 C 3.921617 0.000000 8 C 3.481764 1.344351 0.000000 9 H 3.952034 1.099123 2.138282 0.000000 10 H 4.805429 1.099582 2.138790 1.856906 0.000000 11 H 4.126455 2.138785 1.099579 3.116502 2.503314 12 H 3.091558 2.138282 1.099124 2.502455 3.116488 13 H 2.482369 3.734613 2.680150 4.371788 4.404711 14 H 3.119758 2.907808 2.379178 3.741580 3.190694 15 H 3.842966 2.379191 2.907328 2.966389 2.230734 16 H 4.284233 2.680045 3.734452 2.554284 2.608154 11 12 13 14 15 11 H 0.000000 12 H 1.856909 0.000000 13 H 2.608717 2.553801 0.000000 14 H 2.230590 2.966048 1.852261 0.000000 15 H 3.189746 3.741285 3.726283 2.077905 0.000000 16 H 4.404106 4.372054 5.031283 3.726341 1.852262 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): 4.2975668 3.6935983 2.3738038 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 141.5532951509 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) = 0.102288039266 A.U. after 11 cycles Convg = 0.8885D-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=5.50D-03 Max=3.87D-02 LinEq1: Iter= 3 NonCon= 51 RMS=8.13D-04 Max=7.14D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.01D-04 Max=6.30D-04 LinEq1: Iter= 5 NonCon= 51 RMS=8.58D-06 Max=4.59D-05 LinEq1: Iter= 6 NonCon= 51 RMS=9.57D-07 Max=4.82D-06 LinEq1: Iter= 7 NonCon= 27 RMS=1.08D-07 Max=8.41D-07 LinEq1: Iter= 8 NonCon= 3 RMS=1.57D-08 Max=1.02D-07 LinEq1: Iter= 9 NonCon= 0 RMS=2.36D-09 Max=1.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.50 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 0.018078058 0.007357138 0.007256178 2 6 0.000271040 0.002670096 0.000631697 3 1 -0.000312494 -0.000275643 -0.000483112 4 6 0.000272227 -0.002669648 0.000631721 5 6 0.018079242 -0.007340402 0.007251372 6 1 -0.000312924 0.000275329 -0.000482914 7 6 -0.019530047 -0.002387205 -0.007674040 8 6 -0.019529701 0.002368731 -0.007673368 9 1 0.000356785 0.000080895 0.000302083 10 1 0.000182324 0.000126574 -0.000056606 11 1 0.000180872 -0.000126646 -0.000057416 12 1 0.000358424 -0.000080490 0.000302511 13 1 0.001527085 -0.000624961 0.000770690 14 1 -0.000573943 -0.000103133 -0.000744779 15 1 -0.000573050 0.000103238 -0.000744366 16 1 0.001526101 0.000626127 0.000770349 ------------------------------------------------------------------- Cartesian Forces: Max 0.019530047 RMS 0.006096144 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= -0.0028405596 Current lowest Hessian eigenvalue = 0.0001588428 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: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24977 NET REACTION COORDINATE UP TO THIS POINT = 0.99816 # 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 0.437159 1.443240 0.543373 2 6 0 1.225312 0.717242 -0.275732 3 1 0 1.794376 1.209847 -1.081636 4 6 0 1.225954 -0.716139 -0.275871 5 6 0 0.438527 -1.443003 0.543160 6 1 0 1.795391 -1.208072 -1.081922 7 6 0 -1.564567 0.669457 -0.281540 8 6 0 -1.564098 -0.670708 -0.281207 9 1 0 -1.289675 1.251900 -1.171974 10 1 0 -1.996880 1.252814 0.543908 11 1 0 -1.995886 -1.253953 0.544591 12 1 0 -1.288914 -1.253399 -1.171389 13 1 0 0.299068 -2.522417 0.401035 14 1 0 0.012708 -1.040243 1.473603 15 1 0 0.011595 1.039907 1.473686 16 1 0 0.296776 2.522563 0.401466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348773 0.000000 3 H 2.130062 1.102712 0.000000 4 C 2.440548 1.433382 2.163743 0.000000 5 C 2.886243 2.440548 3.393508 1.348771 0.000000 6 H 3.393499 2.163740 2.417919 1.102713 2.130062 7 C 2.299158 2.790294 3.494949 3.115592 3.025723 8 C 3.025514 3.115645 3.931478 2.790426 2.299244 9 H 2.441512 2.722915 3.085660 3.317313 3.631923 10 H 2.441476 3.367665 4.125271 3.864644 3.632992 11 H 3.632432 3.864539 4.804270 3.367886 2.441743 12 H 3.632024 3.317674 3.947444 2.723079 2.441245 13 H 3.970612 3.436762 4.285330 2.140084 1.097626 14 H 2.685735 2.760315 3.842719 2.153525 1.099665 15 H 1.099666 2.153528 3.120394 2.760310 2.685701 16 H 1.097627 2.140084 2.483067 3.436764 3.970627 6 7 8 9 10 6 H 0.000000 7 C 3.931291 0.000000 8 C 3.495149 1.340165 0.000000 9 H 3.946797 1.098944 2.136632 0.000000 10 H 4.804228 1.099348 2.137301 1.855907 0.000000 11 H 4.125704 2.137296 1.099345 3.118434 2.506768 12 H 3.085935 2.136631 1.098945 2.505299 3.118424 13 H 2.483072 3.758604 2.713976 4.386791 4.420878 14 H 3.120391 2.914000 2.387934 3.734862 3.187614 15 H 3.842717 2.387958 2.913531 2.955971 2.223463 16 H 4.285315 2.713871 3.758440 2.570433 2.625530 11 12 13 14 15 11 H 0.000000 12 H 1.855909 0.000000 13 H 2.626105 2.569944 0.000000 14 H 2.223328 2.955612 1.851822 0.000000 15 H 3.186690 3.734568 3.731403 2.080150 0.000000 16 H 4.420278 4.387046 5.044981 3.731455 1.851824 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): 4.2719555 3.6443379 2.3494147 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 141.3053118509 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) = 0.992352255494E-01 A.U. after 11 cycles Convg = 0.6078D-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=5.00D-02 Max=2.93D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.34D-03 Max=3.78D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=6.57D-03 LinEq1: Iter= 4 NonCon= 51 RMS=9.17D-05 Max=4.94D-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=5.17D-07 LinEq1: Iter= 8 NonCon= 2 RMS=1.18D-08 Max=5.25D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.47D-09 Max=7.18D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 53.38 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 0.016696181 0.006953232 0.006882851 2 6 0.000581961 0.001945448 0.000402496 3 1 -0.000209164 -0.000249804 -0.000396888 4 6 0.000582646 -0.001944736 0.000402561 5 6 0.016697898 -0.006937936 0.006878681 6 1 -0.000209503 0.000249573 -0.000396687 7 6 -0.018439464 -0.001512497 -0.007188473 8 6 -0.018439100 0.001495309 -0.007187790 9 1 0.000073703 0.000056778 0.000171832 10 1 -0.000143584 0.000100846 -0.000157465 11 1 -0.000144921 -0.000101113 -0.000158096 12 1 0.000075165 -0.000056680 0.000172313 13 1 0.001772827 -0.000654933 0.000854950 14 1 -0.000333618 -0.000218071 -0.000567748 15 1 -0.000332970 0.000218238 -0.000567351 16 1 0.001771941 0.000656346 0.000854814 ------------------------------------------------------------------- Cartesian Forces: Max 0.018439464 RMS 0.005692614 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: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24978 NET REACTION COORDINATE UP TO THIS POINT = 1.24794 # 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 0.452722 1.449678 0.549641 2 6 0 1.225911 0.718980 -0.275346 3 1 0 1.792607 1.207217 -1.085829 4 6 0 1.226554 -0.717877 -0.275485 5 6 0 0.454092 -1.449427 0.549424 6 1 0 1.793619 -1.205445 -1.086112 7 6 0 -1.581809 0.668005 -0.288199 8 6 0 -1.581339 -0.669273 -0.287865 9 1 0 -1.289822 1.253004 -1.171290 10 1 0 -2.000134 1.254216 0.542132 11 1 0 -1.999154 -1.255358 0.542808 12 1 0 -1.289044 -1.254505 -1.170701 13 1 0 0.320451 -2.529959 0.411063 14 1 0 0.009321 -1.042732 1.468932 15 1 0 0.008216 1.042398 1.469018 16 1 0 0.318149 2.530122 0.411493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346233 0.000000 3 H 2.128107 1.102906 0.000000 4 C 2.444983 1.436857 2.164038 0.000000 5 C 2.899105 2.444983 3.394618 1.346231 0.000000 6 H 3.394609 2.164035 2.412663 1.102906 2.128107 7 C 2.335017 2.808212 3.509080 3.131730 3.054508 8 C 3.054304 3.131782 3.942268 2.808341 2.335096 9 H 2.456978 2.723382 3.083954 3.319486 3.647633 10 H 2.460643 3.370774 4.127632 3.869000 3.651433 11 H 3.650885 3.868906 4.805641 3.371006 2.460919 12 H 3.647729 3.319835 3.945105 2.723530 2.456694 13 H 3.984245 3.441893 4.286539 2.139162 1.097522 14 H 2.693290 2.761563 3.843070 2.151785 1.099417 15 H 1.099417 2.151787 3.120651 2.761559 2.693260 16 H 1.097522 2.139162 2.483158 3.441894 3.984258 6 7 8 9 10 6 H 0.000000 7 C 3.942080 0.000000 8 C 3.509277 1.337278 0.000000 9 H 3.944469 1.098786 2.135549 0.000000 10 H 4.805588 1.099131 2.136374 1.854820 0.000000 11 H 4.128075 2.136370 1.099128 3.119802 2.509574 12 H 3.084214 2.135548 1.098786 2.507509 3.119796 13 H 2.483163 3.786098 2.750901 4.405409 4.440977 14 H 3.120649 2.923325 2.399168 3.732151 3.189489 15 H 3.843066 2.399200 2.922865 2.949658 2.222038 16 H 4.286525 2.750797 3.785932 2.592643 2.649422 11 12 13 14 15 11 H 0.000000 12 H 1.854823 0.000000 13 H 2.650006 2.592148 0.000000 14 H 2.221911 2.949282 1.851414 0.000000 15 H 3.188587 3.731858 3.738783 2.085131 0.000000 16 H 4.440382 4.405656 5.060082 3.738829 1.851416 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): 4.2458950 3.5935285 2.3242497 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 141.0347531443 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) = 0.964246506771E-01 A.U. after 11 cycles Convg = 0.4721D-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=5.19D-03 Max=3.64D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.09D-04 Max=6.05D-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=8.39D-07 Max=4.08D-06 LinEq1: Iter= 7 NonCon= 17 RMS=9.62D-08 Max=4.69D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.10D-08 Max=6.33D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.26D-09 Max=6.43D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 52.49 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 0.014828774 0.006186044 0.006152217 2 6 0.000758884 0.001351786 0.000267120 3 1 -0.000107044 -0.000215237 -0.000297640 4 6 0.000759215 -0.001350935 0.000267270 5 6 0.014830733 -0.006172582 0.006148821 6 1 -0.000107291 0.000215088 -0.000297444 7 6 -0.016676160 -0.000919001 -0.006425702 8 6 -0.016676018 0.000903638 -0.006425306 9 1 -0.000157031 0.000036164 0.000061025 10 1 -0.000396079 0.000076247 -0.000226384 11 1 -0.000397246 -0.000076680 -0.000226871 12 1 -0.000155824 -0.000036299 0.000061499 13 1 0.001890598 -0.000624849 0.000876876 14 1 -0.000142896 -0.000298499 -0.000406364 15 1 -0.000142448 0.000298715 -0.000405990 16 1 0.001889833 0.000626398 0.000876874 ------------------------------------------------------------------- Cartesian Forces: Max 0.016676160 RMS 0.005099084 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: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24980 NET REACTION COORDINATE UP TO THIS POINT = 1.49774 # 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 0.467979 1.455954 0.555812 2 6 0 1.226753 0.720316 -0.275050 3 1 0 1.791861 1.204711 -1.089214 4 6 0 1.227396 -0.719211 -0.275189 5 6 0 0.469351 -1.455689 0.555592 6 1 0 1.792871 -1.202940 -1.089494 7 6 0 -1.599024 0.666988 -0.294753 8 6 0 -1.598555 -0.668271 -0.294418 9 1 0 -1.292595 1.253843 -1.171529 10 1 0 -2.006363 1.255331 0.539269 11 1 0 -2.005397 -1.256479 0.539938 12 1 0 -1.291803 -1.255348 -1.170935 13 1 0 0.345108 -2.537913 0.422213 14 1 0 0.007699 -1.046405 1.465306 15 1 0 0.006600 1.046074 1.465396 16 1 0 0.342797 2.538096 0.422643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344333 0.000000 3 H 2.126475 1.103109 0.000000 4 C 2.449208 1.439527 2.163963 0.000000 5 C 2.911644 2.449208 3.395902 1.344332 0.000000 6 H 3.395893 2.163960 2.407651 1.103109 2.126475 7 C 2.370323 2.826349 3.523978 3.148107 3.083345 8 C 3.083146 3.148160 3.954072 2.826475 2.370396 9 H 2.474708 2.726801 3.085946 3.323661 3.664556 10 H 2.482518 3.376743 4.132920 3.875481 3.671384 11 H 3.670850 3.875399 4.809445 3.376987 2.482803 12 H 3.664649 3.324001 3.945574 2.726933 2.474408 13 H 3.997990 3.446669 4.287743 2.138335 1.097468 14 H 2.702007 2.763374 3.843999 2.150357 1.099188 15 H 1.099189 2.150359 3.120634 2.763369 2.701981 16 H 1.097468 2.138335 2.482622 3.446670 3.998001 6 7 8 9 10 6 H 0.000000 7 C 3.953884 0.000000 8 C 3.524171 1.335259 0.000000 9 H 3.944948 1.098652 2.134821 0.000000 10 H 4.809381 1.098938 2.135787 1.853725 0.000000 11 H 4.133371 2.135784 1.098936 3.120725 2.511810 12 H 3.086194 2.134820 1.098653 2.509192 3.120722 13 H 2.482625 3.816422 2.790510 4.427133 4.464507 14 H 3.120632 2.935146 2.412399 3.732936 3.195620 15 H 3.843995 2.412438 2.934697 2.946939 2.225650 16 H 4.287730 2.790407 3.816256 2.620152 2.679112 11 12 13 14 15 11 H 0.000000 12 H 1.853728 0.000000 13 H 2.679703 2.619651 0.000000 14 H 2.225533 2.946546 1.851076 0.000000 15 H 3.194738 3.732644 3.748037 2.092480 0.000000 16 H 4.463919 4.427372 5.076010 3.748078 1.851078 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): 4.2202123 3.5418529 2.2986836 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 140.7488784424 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) = 0.939126337641E-01 A.U. after 11 cycles Convg = 0.3771D-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=4.79D-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=5.59D-03 LinEq1: Iter= 4 NonCon= 51 RMS=7.75D-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=9.13D-08 Max=4.36D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.04D-08 Max=6.06D-08 LinEq1: Iter= 9 NonCon= 0 RMS=1.19D-09 Max=5.41D-09 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 51.78 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 0.012859947 0.005288937 0.005289792 2 6 0.000849764 0.000913527 0.000200530 3 1 -0.000018137 -0.000179257 -0.000204133 4 6 0.000849910 -0.000912620 0.000200759 5 6 0.012861943 -0.005277354 0.005287143 6 1 -0.000018301 0.000179182 -0.000203948 7 6 -0.014691687 -0.000557986 -0.005569092 8 6 -0.014691878 0.000544585 -0.005569020 9 1 -0.000312543 0.000021052 -0.000017952 10 1 -0.000555012 0.000054976 -0.000259478 11 1 -0.000556008 -0.000055512 -0.000259864 12 1 -0.000311596 -0.000021336 -0.000017532 13 1 0.001886121 -0.000550181 0.000845655 14 1 -0.000019154 -0.000339313 -0.000284468 15 1 -0.000018859 0.000339547 -0.000284120 16 1 0.001885491 0.000551754 0.000845728 ------------------------------------------------------------------- Cartesian Forces: Max 0.014691878 RMS 0.004450511 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: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24983 NET REACTION COORDINATE UP TO THIS POINT = 1.74757 # 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 0.482950 1.461981 0.561808 2 6 0 1.227823 0.721342 -0.274788 3 1 0 1.792184 1.202344 -1.091758 4 6 0 1.228466 -0.720236 -0.274927 5 6 0 0.484324 -1.461703 0.561586 6 1 0 1.793191 -1.200574 -1.092037 7 6 0 -1.616198 0.666250 -0.301165 8 6 0 -1.615729 -0.667548 -0.300831 9 1 0 -1.297613 1.254473 -1.172537 10 1 0 -2.015130 1.256195 0.535566 11 1 0 -2.014177 -1.257350 0.536229 12 1 0 -1.296807 -1.255984 -1.171938 13 1 0 0.372408 -2.545974 0.434159 14 1 0 0.007349 -1.051018 1.462468 15 1 0 0.006254 1.050690 1.462562 16 1 0 0.370087 2.546179 0.434591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342862 0.000000 3 H 2.125039 1.103316 0.000000 4 C 2.453160 1.441577 2.163632 0.000000 5 C 2.923685 2.453160 3.397233 1.342861 0.000000 6 H 3.397225 2.163630 2.402918 1.103316 2.125039 7 C 2.405064 2.844677 3.539704 3.164671 3.112027 8 C 3.111832 3.164725 3.966855 2.844801 2.405134 9 H 2.494277 2.732766 3.091292 3.329603 3.682403 10 H 2.506679 3.385186 4.140860 3.883824 3.692549 11 H 3.692027 3.883753 4.815478 3.385440 2.506973 12 H 3.682492 3.329933 3.948629 2.732885 2.493964 13 H 4.011511 3.451042 4.288832 2.137512 1.097455 14 H 2.711559 2.765660 3.845432 2.149206 1.098979 15 H 1.098980 2.149206 3.120432 2.765655 2.711536 16 H 1.097454 2.137513 2.481531 3.451042 4.011520 6 7 8 9 10 6 H 0.000000 7 C 3.966666 0.000000 8 C 3.539896 1.333798 0.000000 9 H 3.948013 1.098541 2.134300 0.000000 10 H 4.815404 1.098773 2.135385 1.852687 0.000000 11 H 4.141320 2.135381 1.098771 3.121315 2.513546 12 H 3.091528 2.134300 1.098542 2.510457 3.121314 13 H 2.481532 3.848848 2.832204 4.451274 4.490780 14 H 3.120431 2.948782 2.427067 3.736505 3.205121 15 H 3.845427 2.427113 2.948343 2.947091 2.233281 16 H 4.288819 2.832102 3.848682 2.651903 2.713579 11 12 13 14 15 11 H 0.000000 12 H 1.852689 0.000000 13 H 2.714177 2.651396 0.000000 14 H 2.233173 2.946681 1.850832 0.000000 15 H 3.204260 3.736215 3.758679 2.101708 0.000000 16 H 4.490198 4.451507 5.092153 3.758715 1.850834 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): 4.1954905 3.4897585 2.2729585 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 140.4535464790 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) = 0.917115635441E-01 A.U. after 11 cycles Convg = 0.3822D-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=7.56D-07 Max=3.73D-06 LinEq1: Iter= 7 NonCon= 13 RMS=8.68D-08 Max=4.07D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.88D-09 Max=5.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 51.22 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 0.010982553 0.004401274 0.004432765 2 6 0.000904394 0.000608346 0.000175260 3 1 0.000052739 -0.000146164 -0.000125880 4 6 0.000904487 -0.000607421 0.000175552 5 6 0.010984448 -0.004391449 0.004430743 6 1 0.000052644 0.000146152 -0.000125708 7 6 -0.012741821 -0.000347868 -0.004724921 8 6 -0.012742333 0.000336343 -0.004725097 9 1 -0.000397818 0.000010921 -0.000065594 10 1 -0.000631476 0.000037628 -0.000263409 11 1 -0.000632315 -0.000038210 -0.000263724 12 1 -0.000397109 -0.000011280 -0.000065249 13 1 0.001782291 -0.000450301 0.000775973 14 1 0.000048668 -0.000346457 -0.000203550 15 1 0.000048852 0.000346683 -0.000203234 16 1 0.001781795 0.000451803 0.000776073 ------------------------------------------------------------------- Cartesian Forces: Max 0.012742333 RMS 0.003821240 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: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24985 NET REACTION COORDINATE UP TO THIS POINT = 1.99742 # 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 0.497668 1.467709 0.567588 2 6 0 1.229157 0.722133 -0.274521 3 1 0 1.793599 1.200115 -1.093485 4 6 0 1.229800 -0.721026 -0.274659 5 6 0 0.499045 -1.467418 0.567363 6 1 0 1.794605 -1.198344 -1.093761 7 6 0 -1.633372 0.665689 -0.307416 8 6 0 -1.632905 -0.667003 -0.307082 9 1 0 -1.304477 1.254944 -1.174135 10 1 0 -2.026006 1.256839 0.531260 11 1 0 -2.025067 -1.258004 0.531917 12 1 0 -1.303660 -1.256461 -1.173532 13 1 0 0.401590 -2.553856 0.446557 14 1 0 0.007852 -1.056312 1.460146 15 1 0 0.006759 1.055987 1.460244 16 1 0 0.399262 2.554085 0.446991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341681 0.000000 3 H 2.123725 1.103524 0.000000 4 C 2.456819 1.443159 2.163129 0.000000 5 C 2.935128 2.456820 3.398532 1.341680 0.000000 6 H 3.398525 2.163127 2.398460 1.103524 2.123725 7 C 2.439303 2.863274 3.556353 3.181479 3.140475 8 C 3.140284 3.181533 3.980639 2.863398 2.439370 9 H 2.515272 2.740893 3.099610 3.337075 3.700913 10 H 2.532729 3.395774 4.151192 3.893806 3.714668 11 H 3.714158 3.893745 4.823535 3.396037 2.533031 12 H 3.700998 3.337397 3.954009 2.741001 2.514948 13 H 4.024534 3.454986 4.289723 2.136669 1.097470 14 H 2.721629 2.768307 3.847257 2.148284 1.098790 15 H 1.098791 2.148284 3.120112 2.768302 2.721609 16 H 1.097470 2.136669 2.480016 3.454985 4.024541 6 7 8 9 10 6 H 0.000000 7 C 3.980451 0.000000 8 C 3.556545 1.332692 0.000000 9 H 3.953403 1.098452 2.133900 0.000000 10 H 4.823452 1.098634 2.135068 1.851751 0.000000 11 H 4.151660 2.135064 1.098632 3.121662 2.514843 12 H 3.099837 2.133900 1.098453 2.511405 3.121663 13 H 2.480016 3.882657 2.875301 4.477083 4.519049 14 H 3.120112 2.963643 2.442691 3.742132 3.217153 15 H 3.847252 2.442742 2.963214 2.949386 2.243989 16 H 4.289712 2.875199 3.882491 2.686735 2.751703 11 12 13 14 15 11 H 0.000000 12 H 1.851753 0.000000 13 H 2.752305 2.686225 0.000000 14 H 2.243890 2.948963 1.850684 0.000000 15 H 3.216312 3.741844 3.770202 2.112300 0.000000 16 H 4.518473 4.477310 5.107942 3.770233 1.850685 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): 4.1721116 3.4374531 2.2471906 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 140.1528368194 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) = 0.898108772660E-01 A.U. after 11 cycles Convg = 0.3260D-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=3.12D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.87D-04 Max=4.83D-03 LinEq1: Iter= 4 NonCon= 51 RMS=6.73D-05 Max=3.84D-04 LinEq1: Iter= 5 NonCon= 51 RMS=6.17D-06 Max=3.54D-05 LinEq1: Iter= 6 NonCon= 51 RMS=7.22D-07 Max=3.56D-06 LinEq1: Iter= 7 NonCon= 9 RMS=8.27D-08 Max=3.83D-07 LinEq1: Iter= 8 NonCon= 0 RMS=9.46D-09 Max=4.53D-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 0.009278190 0.003588716 0.003646811 2 6 0.000957518 0.000403153 0.000174136 3 1 0.000104625 -0.000117845 -0.000065947 4 6 0.000957640 -0.000402215 0.000174464 5 6 0.009279897 -0.003580464 0.003645277 6 1 0.000104587 0.000117883 -0.000065789 7 6 -0.010952382 -0.000224736 -0.003946959 8 6 -0.010953146 0.000214901 -0.003947280 9 1 -0.000430114 0.000004391 -0.000088356 10 1 -0.000648524 0.000024157 -0.000248464 11 1 -0.000649226 -0.000024741 -0.000248725 12 1 -0.000429609 -0.000004775 -0.000088088 13 1 0.001609567 -0.000343469 0.000682993 14 1 0.000080838 -0.000329681 -0.000153723 15 1 0.000080944 0.000329888 -0.000153440 16 1 0.001609194 0.000344835 0.000683087 ------------------------------------------------------------------- Cartesian Forces: Max 0.010953146 RMS 0.003246558 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: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24987 NET REACTION COORDINATE UP TO THIS POINT = 2.24729 # 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 0.512165 1.473104 0.573124 2 6 0 1.230837 0.722748 -0.274210 3 1 0 1.796110 1.198015 -1.094456 4 6 0 1.231481 -0.721640 -0.274348 5 6 0 0.513545 -1.472799 0.572896 6 1 0 1.797116 -1.196243 -1.094729 7 6 0 -1.650629 0.665244 -0.313495 8 6 0 -1.650163 -0.666573 -0.313162 9 1 0 -1.312849 1.255294 -1.176156 10 1 0 -2.038659 1.257293 0.526539 11 1 0 -2.037732 -1.258469 0.527192 12 1 0 -1.312023 -1.256820 -1.175549 13 1 0 0.431855 -2.561321 0.459064 14 1 0 0.008940 -1.062044 1.458120 15 1 0 0.007850 1.061723 1.458223 16 1 0 0.429518 2.561574 0.459500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340708 0.000000 3 H 2.122502 1.103728 0.000000 4 C 2.460187 1.444388 2.162512 0.000000 5 C 2.945903 2.460189 3.399748 1.340707 0.000000 6 H 3.399742 2.162510 2.394258 1.103729 2.122501 7 C 2.473137 2.882307 3.574039 3.198676 3.168685 8 C 3.168499 3.198733 3.995486 2.882431 2.473202 9 H 2.537341 2.750900 3.110560 3.345914 3.719865 10 H 2.560361 3.408304 4.163723 3.905305 3.737552 11 H 3.737054 3.905254 4.833467 3.408578 2.560672 12 H 3.719947 3.346228 3.961475 2.750999 2.537008 13 H 4.036835 3.458493 4.290364 2.135819 1.097501 14 H 2.731927 2.771188 3.849349 2.147539 1.098620 15 H 1.098621 2.147539 3.119715 2.771182 2.731910 16 H 1.097501 2.135819 2.478235 3.458493 4.036842 6 7 8 9 10 6 H 0.000000 7 C 3.995298 0.000000 8 C 3.574231 1.331817 0.000000 9 H 3.960878 1.098380 2.133569 0.000000 10 H 4.833375 1.098521 2.134781 1.850939 0.000000 11 H 4.164200 2.134777 1.098519 3.121835 2.515762 12 H 3.110780 2.133570 1.098381 2.512115 3.121837 13 H 2.478235 3.917180 2.919109 4.503830 4.548604 14 H 3.119715 2.979314 2.458955 3.749213 3.231072 15 H 3.849343 2.459010 2.978895 2.953248 2.257096 16 H 4.290355 2.919007 3.917016 2.723524 2.792407 11 12 13 14 15 11 H 0.000000 12 H 1.850941 0.000000 13 H 2.793013 2.723012 0.000000 14 H 2.257006 2.952812 1.850621 0.000000 15 H 3.230250 3.748928 3.782134 2.123767 0.000000 16 H 4.548036 4.504052 5.122895 3.782160 1.850623 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): 4.1503342 3.3849495 2.2214001 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 139.8491814115 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) = 0.881881830731E-01 A.U. after 11 cycles Convg = 0.2716D-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=9.09D-09 Max=4.02D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.40 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 0.007769984 0.002872333 0.002953749 2 6 0.001026549 0.000267664 0.000188183 3 1 0.000138946 -0.000094482 -0.000023460 4 6 0.001026738 -0.000266698 0.000188517 5 6 0.007771451 -0.002865456 0.002952579 6 1 0.000138952 0.000094558 -0.000023316 7 6 -0.009371917 -0.000149723 -0.003256836 8 6 -0.009372845 0.000141361 -0.003257209 9 1 -0.000428051 0.000000241 -0.000094057 10 1 -0.000628835 0.000014314 -0.000223777 11 1 -0.000629417 -0.000014871 -0.000223993 12 1 -0.000427718 -0.000000619 -0.000093860 13 1 0.001398221 -0.000243657 0.000579411 14 1 0.000094967 -0.000298140 -0.000122834 15 1 0.000095022 0.000298326 -0.000122581 16 1 0.001397952 0.000244851 0.000579484 ------------------------------------------------------------------- Cartesian Forces: Max 0.009372845 RMS 0.002739354 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: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24987 NET REACTION COORDINATE UP TO THIS POINT = 2.49717 # 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 0.526456 1.478128 0.578388 2 6 0 1.232993 0.723232 -0.273814 3 1 0 1.799710 1.196034 -1.094756 4 6 0 1.233637 -0.722122 -0.273951 5 6 0 0.527838 -1.477810 0.578158 6 1 0 1.800717 -1.194260 -1.095025 7 6 0 -1.668072 0.664876 -0.319391 8 6 0 -1.667608 -0.666221 -0.319059 9 1 0 -1.322485 1.255553 -1.178453 10 1 0 -2.052871 1.257588 0.521543 11 1 0 -2.051957 -1.258775 0.522190 12 1 0 -1.321652 -1.257088 -1.177842 13 1 0 0.462403 -2.568178 0.471345 14 1 0 0.010508 -1.067988 1.456252 15 1 0 0.009420 1.067670 1.456359 16 1 0 0.460059 2.568457 0.471783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339892 0.000000 3 H 2.121359 1.103927 0.000000 4 C 2.463267 1.445354 2.161824 0.000000 5 C 2.955938 2.463268 3.400845 1.339891 0.000000 6 H 3.400839 2.161822 2.390294 1.103928 2.121359 7 C 2.506660 2.902010 3.592887 3.216480 3.196674 8 C 3.196492 3.216538 4.011483 2.902134 2.506723 9 H 2.560198 2.762645 3.123884 3.356051 3.739072 10 H 2.589362 3.422722 4.178348 3.918315 3.761073 11 H 3.760587 3.918275 4.845198 3.423006 2.589682 12 H 3.739152 3.356359 3.970846 2.762736 2.559858 13 H 4.048228 3.461568 4.290729 2.134992 1.097539 14 H 2.742180 2.774179 3.851582 2.146921 1.098469 15 H 1.098469 2.146921 3.119264 2.774173 2.742164 16 H 1.097539 2.134993 2.476339 3.461567 4.048233 6 7 8 9 10 6 H 0.000000 7 C 4.011296 0.000000 8 C 3.593080 1.331097 0.000000 9 H 3.970256 1.098324 2.133280 0.000000 10 H 4.845099 1.098429 2.134497 1.850257 0.000000 11 H 4.178833 2.134493 1.098428 3.121885 2.516363 12 H 3.124099 2.133281 1.098325 2.512641 3.121888 13 H 2.476337 3.951812 2.962958 4.530847 4.578821 14 H 3.119264 2.995556 2.475726 3.757310 3.246462 15 H 3.851575 2.475786 2.995148 2.958295 2.272223 16 H 4.290721 2.962856 3.951650 2.761242 2.834725 11 12 13 14 15 11 H 0.000000 12 H 1.850259 0.000000 13 H 2.835335 2.760729 0.000000 14 H 2.272143 2.957848 1.850627 0.000000 15 H 3.245658 3.757030 3.794053 2.135658 0.000000 16 H 4.578261 4.531064 5.136635 3.794075 1.850629 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): 4.1303686 3.3321352 2.1955489 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 139.5438053609 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) = 0.868151854911E-01 A.U. after 11 cycles Convg = 0.2335D-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 0.006454702 0.002252870 0.002354753 2 6 0.001114738 0.000178163 0.000211424 3 1 0.000158859 -0.000075323 0.000004577 4 6 0.001115002 -0.000177150 0.000211745 5 6 0.006455907 -0.002247184 0.002353852 6 1 0.000158899 0.000075426 0.000004709 7 6 -0.008007753 -0.000101576 -0.002658651 8 6 -0.008008764 0.000094472 -0.002659012 9 1 -0.000406546 -0.000002361 -0.000089377 10 1 -0.000589496 0.000007628 -0.000195649 11 1 -0.000589974 -0.000008142 -0.000195824 12 1 -0.000406349 0.000002003 -0.000089238 13 1 0.001173857 -0.000159621 0.000474778 14 1 0.000101610 -0.000258682 -0.000101568 15 1 0.000101638 0.000258848 -0.000101342 16 1 0.001173670 0.000160629 0.000474823 ------------------------------------------------------------------- Cartesian Forces: Max 0.008008764 RMS 0.002301390 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: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24987 NET REACTION COORDINATE UP TO THIS POINT = 2.74704 # 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 0.540524 1.482732 0.583338 2 6 0 1.235792 0.723617 -0.273287 3 1 0 1.804399 1.194175 -1.094467 4 6 0 1.236437 -0.722504 -0.273423 5 6 0 0.541909 -1.482402 0.583106 6 1 0 1.805407 -1.192398 -1.094732 7 6 0 -1.685814 0.664564 -0.325087 8 6 0 -1.685352 -0.665925 -0.324756 9 1 0 -1.333225 1.255740 -1.180899 10 1 0 -2.068523 1.257753 0.516370 11 1 0 -2.067622 -1.258954 0.517013 12 1 0 -1.332387 -1.257285 -1.180286 13 1 0 0.492467 -2.574289 0.483070 14 1 0 0.012560 -1.073924 1.454472 15 1 0 0.011474 1.073611 1.454584 16 1 0 0.490116 2.574593 0.483510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339201 0.000000 3 H 2.120300 1.104117 0.000000 4 C 2.466049 1.446120 2.161100 0.000000 5 C 2.965134 2.466050 3.401794 1.339200 0.000000 6 H 3.401789 2.161098 2.386573 1.104118 2.120300 7 C 2.539925 2.922662 3.613034 3.235147 3.224442 8 C 3.224265 3.235206 4.028746 2.922788 2.539989 9 H 2.583601 2.776106 3.139418 3.367510 3.758359 10 H 2.619585 3.439093 4.195040 3.932931 3.785136 11 H 3.784662 3.932900 4.858730 3.439385 2.619914 12 H 3.758438 3.367813 3.982016 2.776193 2.583256 13 H 4.058544 3.464216 4.290817 2.134217 1.097574 14 H 2.752110 2.777157 3.853836 2.146390 1.098336 15 H 1.098336 2.146390 3.118778 2.777151 2.752096 16 H 1.097574 2.134218 2.474450 3.464216 4.058548 6 7 8 9 10 6 H 0.000000 7 C 4.028558 0.000000 8 C 3.613231 1.330489 0.000000 9 H 3.981434 1.098282 2.133019 0.000000 10 H 4.858623 1.098358 2.134209 1.849700 0.000000 11 H 4.195534 2.134205 1.098357 3.121847 2.516707 12 H 3.139631 2.133021 1.098282 2.513026 3.121851 13 H 2.474448 3.986000 3.006216 4.557529 4.609156 14 H 3.118778 3.012249 2.492994 3.766119 3.263074 15 H 3.853829 2.493057 3.011852 2.964313 2.289222 16 H 4.290811 3.006112 3.985839 2.798964 2.877808 11 12 13 14 15 11 H 0.000000 12 H 1.849701 0.000000 13 H 2.878422 2.798453 0.000000 14 H 2.289152 2.963857 1.850683 0.000000 15 H 3.262290 3.765843 3.805570 2.147535 0.000000 16 H 4.608604 4.557743 5.148883 3.805589 1.850684 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): 4.1124274 3.2788504 2.1695772 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 139.2372735905 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) = 0.856609519657E-01 A.U. after 10 cycles Convg = 0.8476D-08 -V/T = 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.30D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.49D-02 Max=3.01D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.45D-03 Max=2.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=5.05D-04 Max=4.12D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.66D-05 Max=3.48D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.37D-06 Max=3.26D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.39D-07 Max=3.12D-06 LinEq1: Iter= 7 NonCon= 9 RMS=7.16D-08 Max=3.25D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.42D-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 0.005320181 0.001725156 0.001843792 2 6 0.001215452 0.000117977 0.000238156 3 1 0.000168604 -0.000059377 0.000022063 4 6 0.001215778 -0.000116897 0.000238449 5 6 0.005321125 -0.001720493 0.001843090 6 1 0.000168670 0.000059497 0.000022183 7 6 -0.006847680 -0.000069152 -0.002148152 8 6 -0.006848707 0.000063110 -0.002148459 9 1 -0.000375735 -0.000003917 -0.000079083 10 1 -0.000541513 0.000003430 -0.000167723 11 1 -0.000541901 -0.000003894 -0.000167861 12 1 -0.000375640 0.000003585 -0.000078990 13 1 0.000955930 -0.000095385 0.000376050 14 1 0.000104810 -0.000215945 -0.000084894 15 1 0.000104824 0.000216093 -0.000084692 16 1 0.000955803 0.000096213 0.000376071 ------------------------------------------------------------------- Cartesian Forces: Max 0.006848707 RMS 0.001929724 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: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24986 NET REACTION COORDINATE UP TO THIS POINT = 2.99689 # 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 0.554314 1.486855 0.587913 2 6 0 1.239425 0.723924 -0.272582 3 1 0 1.810212 1.192457 -1.093646 4 6 0 1.240071 -0.722807 -0.272718 5 6 0 0.555701 -1.486513 0.587679 6 1 0 1.811223 -1.190675 -1.093907 7 6 0 -1.703949 0.664294 -0.330551 8 6 0 -1.703491 -0.665670 -0.330220 9 1 0 -1.344966 1.255871 -1.183381 10 1 0 -2.085547 1.257817 0.511103 11 1 0 -2.084658 -1.259033 0.511742 12 1 0 -1.344125 -1.257427 -1.182766 13 1 0 0.521330 -2.579566 0.493933 14 1 0 0.015133 -1.079627 1.452735 15 1 0 0.014050 1.079318 1.452852 16 1 0 0.518973 2.579894 0.494374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338616 0.000000 3 H 2.119337 1.104295 0.000000 4 C 2.468512 1.446731 2.160375 0.000000 5 C 2.973369 2.468513 3.402577 1.338615 0.000000 6 H 3.402573 2.160374 2.383132 1.104295 2.119337 7 C 2.572924 2.944549 3.634639 3.254942 3.251944 8 C 3.251771 3.255003 4.047415 2.944678 2.572989 9 H 2.607317 2.791344 3.157091 3.380368 3.777547 10 H 2.650891 3.457549 4.213838 3.949301 3.809646 11 H 3.809183 3.949279 4.874124 3.457851 2.651228 12 H 3.777626 3.380668 3.994962 2.791429 2.606970 13 H 4.067640 3.466446 4.290662 2.133517 1.097603 14 H 2.761424 2.780001 3.855999 2.145921 1.098222 15 H 1.098222 2.145920 3.118277 2.779995 2.761413 16 H 1.097603 2.133518 2.472668 3.466446 4.067643 6 7 8 9 10 6 H 0.000000 7 C 4.047229 0.000000 8 C 3.634840 1.329964 0.000000 9 H 3.994386 1.098250 2.132779 0.000000 10 H 4.874012 1.098302 2.133916 1.849255 0.000000 11 H 4.214341 2.133912 1.098302 3.121751 2.516851 12 H 3.157305 2.132781 1.098251 2.513299 3.121755 13 H 2.472666 4.019237 3.048286 4.583341 4.639139 14 H 3.118277 3.029292 2.510768 3.775385 3.280728 15 H 3.855993 2.510834 3.028906 2.971164 2.308042 16 H 4.290657 3.048181 4.019078 2.835871 2.920905 11 12 13 14 15 11 H 0.000000 12 H 1.849256 0.000000 13 H 2.921523 2.835364 0.000000 14 H 2.307981 2.970700 1.850770 0.000000 15 H 3.279962 3.775116 3.816319 2.158946 0.000000 16 H 4.638594 4.583554 5.159460 3.816334 1.850771 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): 4.0967441 3.2249717 2.1434364 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 138.9300313702 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) = 0.846938319777E-01 A.U. after 10 cycles Convg = 0.7280D-08 -V/T = 1.0040 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.30D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.45D-02 Max=3.00D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.36D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.84D-04 Max=3.95D-03 LinEq1: Iter= 4 NonCon= 51 RMS=5.39D-05 Max=3.38D-04 LinEq1: Iter= 5 NonCon= 51 RMS=5.16D-06 Max=3.20D-05 LinEq1: Iter= 6 NonCon= 51 RMS=6.17D-07 Max=3.08D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.83D-08 Max=3.26D-07 LinEq1: Iter= 8 NonCon= 0 RMS=8.11D-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 0.004352946 0.001284176 0.001413437 2 6 0.001316772 0.000076346 0.000262892 3 1 0.000172543 -0.000045890 0.000032884 4 6 0.001317140 -0.000075193 0.000263158 5 6 0.004353647 -0.001280384 0.001412884 6 1 0.000172627 0.000046024 0.000032995 7 6 -0.005871718 -0.000046578 -0.001717874 8 6 -0.005872721 0.000041423 -0.001718112 9 1 -0.000341808 -0.000004731 -0.000066260 10 1 -0.000491397 0.000000987 -0.000141846 11 1 -0.000491709 -0.000001397 -0.000141951 12 1 -0.000341787 0.000004424 -0.000066198 13 1 0.000758030 -0.000051142 0.000288227 14 1 0.000104737 -0.000173239 -0.000071325 15 1 0.000104754 0.000173370 -0.000071141 16 1 0.000757944 0.000051805 0.000288229 ------------------------------------------------------------------- Cartesian Forces: Max 0.005872721 RMS 0.001619677 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: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24983 NET REACTION COORDINATE UP TO THIS POINT = 3.24673 # 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 0.567733 1.490435 0.592033 2 6 0 1.244077 0.724169 -0.271659 3 1 0 1.817244 1.190912 -1.092301 4 6 0 1.244724 -0.723049 -0.271794 5 6 0 0.569122 -1.490081 0.591798 6 1 0 1.818258 -1.189125 -1.092558 7 6 0 -1.722536 0.664058 -0.335732 8 6 0 -1.722081 -0.665451 -0.335402 9 1 0 -1.357625 1.255960 -1.185789 10 1 0 -2.103880 1.257807 0.505824 11 1 0 -2.103004 -1.259038 0.506458 12 1 0 -1.356784 -1.257528 -1.185171 13 1 0 0.548369 -2.583966 0.503677 14 1 0 0.018216 -1.084868 1.450975 15 1 0 0.017135 1.084564 1.451098 16 1 0 0.546006 2.584317 0.504118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338122 0.000000 3 H 2.118484 1.104456 0.000000 4 C 2.470632 1.447218 2.159689 0.000000 5 C 2.980516 2.470633 3.403193 1.338121 0.000000 6 H 3.403190 2.159688 2.380037 1.104456 2.118484 7 C 2.605567 2.967914 3.657871 3.276093 3.279073 8 C 3.278906 3.276157 4.067653 2.968046 2.605634 9 H 2.631090 2.808432 3.176911 3.394714 3.796434 10 H 2.683107 3.478228 4.234819 3.967572 3.834478 11 H 3.834026 3.967559 4.891485 3.478540 2.683452 12 H 3.796514 3.395012 4.009730 2.808517 2.630744 13 H 4.075405 3.468273 4.290325 2.132904 1.097625 14 H 2.769826 2.782592 3.857969 2.145499 1.098126 15 H 1.098126 2.145498 3.117784 2.782587 2.769816 16 H 1.097624 2.132905 2.471068 3.468272 4.075407 6 7 8 9 10 6 H 0.000000 7 C 4.067468 0.000000 8 C 3.658077 1.329508 0.000000 9 H 4.009160 1.098228 2.132558 0.000000 10 H 4.891367 1.098261 2.133624 1.848906 0.000000 11 H 4.235332 2.133620 1.098260 3.121619 2.516845 12 H 3.177129 2.132560 1.098229 2.513488 3.121622 13 H 2.471066 4.051083 3.088640 4.607834 4.668367 14 H 3.117785 3.046520 2.528970 3.784830 3.299202 15 H 3.857964 2.529040 3.046146 2.978676 2.328575 16 H 4.290322 3.088532 4.050926 2.871259 2.963365 11 12 13 14 15 11 H 0.000000 12 H 1.848907 0.000000 13 H 2.963987 2.870758 0.000000 14 H 2.328523 2.978205 1.850873 0.000000 15 H 3.298454 3.784569 3.825954 2.169432 0.000000 16 H 4.667830 4.608045 5.168284 3.825966 1.850874 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): 4.0835559 3.1704936 2.1171184 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 138.6228448173 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) = 0.838827941330E-01 A.U. after 10 cycles Convg = 0.6108D-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=7.81D-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 0.003540400 0.000925995 0.001056385 2 6 0.001405856 0.000046889 0.000281707 3 1 0.000174162 -0.000034527 0.000040253 4 6 0.001406249 -0.000045665 0.000281948 5 6 0.003540889 -0.000922933 0.001055947 6 1 0.000174260 0.000034669 0.000040357 7 6 -0.005058077 -0.000030606 -0.001359679 8 6 -0.005059016 0.000026189 -0.001359837 9 1 -0.000308226 -0.000005014 -0.000052801 10 1 -0.000442905 -0.000000354 -0.000118891 11 1 -0.000443155 -0.000000005 -0.000118967 12 1 -0.000308256 0.000004731 -0.000052762 13 1 0.000588530 -0.000024133 0.000214434 14 1 0.000100398 -0.000133332 -0.000061343 15 1 0.000100423 0.000133442 -0.000061175 16 1 0.000588467 0.000024654 0.000214424 ------------------------------------------------------------------- Cartesian Forces: Max 0.005059016 RMS 0.001365794 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: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24981 NET REACTION COORDINATE UP TO THIS POINT = 3.49654 # 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 0.580657 1.493425 0.595612 2 6 0 1.249893 0.724366 -0.270489 3 1 0 1.825641 1.189575 -1.090383 4 6 0 1.250541 -0.723240 -0.270623 5 6 0 0.582047 -1.493060 0.595375 6 1 0 1.826660 -1.187781 -1.090635 7 6 0 -1.741577 0.663850 -0.340567 8 6 0 -1.741125 -0.665260 -0.340238 9 1 0 -1.371102 1.256017 -1.188011 10 1 0 -2.123432 1.257743 0.500616 11 1 0 -2.122567 -1.258989 0.501247 12 1 0 -1.370262 -1.257598 -1.187392 13 1 0 0.573122 -2.587502 0.512132 14 1 0 0.021682 -1.089442 1.449069 15 1 0 0.020604 1.089142 1.449197 16 1 0 0.570754 2.587874 0.512574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337707 0.000000 3 H 2.117755 1.104595 0.000000 4 C 2.472390 1.447606 2.159076 0.000000 5 C 2.986486 2.472391 3.403651 1.337707 0.000000 6 H 3.403648 2.159075 2.377357 1.104595 2.117755 7 C 2.637687 2.992902 3.682886 3.298740 3.305674 8 C 3.305511 3.298805 4.089615 2.993038 2.637756 9 H 2.654625 2.827386 3.198923 3.410583 3.814798 10 H 2.716002 3.501202 4.258063 3.987831 3.859471 11 H 3.859029 3.987826 4.910916 3.501524 2.716355 12 H 3.814880 3.410880 4.026396 2.827475 2.654281 13 H 4.081788 3.469724 4.289892 2.132387 1.097639 14 H 2.777056 2.784830 3.859663 2.145120 1.098048 15 H 1.098048 2.145118 3.117324 2.784826 2.777049 16 H 1.097639 2.132388 2.469706 3.469724 4.081790 6 7 8 9 10 6 H 0.000000 7 C 4.089432 0.000000 8 C 3.683099 1.329110 0.000000 9 H 4.025831 1.098214 2.132356 0.000000 10 H 4.910794 1.098231 2.133338 1.848639 0.000000 11 H 4.258586 2.133335 1.098230 3.121466 2.516732 12 H 3.199148 2.132358 1.098214 2.513616 3.121470 13 H 2.469704 4.081203 3.126866 4.630673 4.696536 14 H 3.117324 3.063643 2.547359 3.794102 3.318185 15 H 3.859659 2.547432 3.063281 2.986563 2.350558 16 H 4.289889 3.126754 4.081048 2.904589 3.004669 11 12 13 14 15 11 H 0.000000 12 H 1.848639 0.000000 13 H 3.005296 2.904095 0.000000 14 H 2.350514 2.986085 1.850979 0.000000 15 H 3.317455 3.793850 3.834199 2.178584 0.000000 16 H 4.696005 4.630883 5.175377 3.834209 1.850980 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): 4.0730538 3.1155840 2.0906716 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 138.3170284929 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) = 0.831986289350E-01 A.U. after 10 cycles Convg = 0.5434D-08 -V/T = 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.29D-01 Max=3.69D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.38D-02 Max=2.98D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.22D-03 Max=2.89D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.51D-04 Max=3.65D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.95D-05 Max=3.18D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.82D-06 Max=3.08D-05 LinEq1: Iter= 6 NonCon= 51 RMS=5.79D-07 Max=3.13D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.67D-08 Max=3.33D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.53D-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 0.002870239 0.000646190 0.000765154 2 6 0.001472631 0.000026094 0.000293365 3 1 0.000175435 -0.000025266 0.000046320 4 6 0.001473033 -0.000024816 0.000293589 5 6 0.002870550 -0.000643728 0.000764798 6 1 0.000175538 0.000025416 0.000046417 7 6 -0.004385650 -0.000019280 -0.001065657 8 6 -0.004386507 0.000015469 -0.001065738 9 1 -0.000276725 -0.000004956 -0.000039817 10 1 -0.000398235 -0.000001081 -0.000099247 11 1 -0.000398437 0.000000767 -0.000099301 12 1 -0.000276784 0.000004696 -0.000039791 13 1 0.000451005 -0.000009771 0.000155738 14 1 0.000091461 -0.000098625 -0.000055852 15 1 0.000091493 0.000098714 -0.000055700 16 1 0.000450954 0.000010176 0.000155722 ------------------------------------------------------------------- Cartesian Forces: Max 0.004386507 RMS 0.001161883 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: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24978 NET REACTION COORDINATE UP TO THIS POINT = 3.74632 # 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 0.592959 1.495818 0.598566 2 6 0 1.256941 0.724523 -0.269059 3 1 0 1.835566 1.188471 -1.087799 4 6 0 1.257592 -0.723392 -0.269191 5 6 0 0.594351 -1.495442 0.598327 6 1 0 1.836591 -1.186668 -1.088046 7 6 0 -1.761009 0.663668 -0.344990 8 6 0 -1.760561 -0.665094 -0.344661 9 1 0 -1.385251 1.256054 -1.189940 10 1 0 -2.144067 1.257641 0.495562 11 1 0 -2.143213 -1.258904 0.496191 12 1 0 -1.384413 -1.257649 -1.189319 13 1 0 0.595359 -2.590238 0.519234 14 1 0 0.025279 -1.093217 1.446828 15 1 0 0.024205 1.092922 1.446962 16 1 0 0.592986 2.590629 0.519676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337363 0.000000 3 H 2.117158 1.104712 0.000000 4 C 2.473788 1.447915 2.158562 0.000000 5 C 2.991260 2.473789 3.403972 1.337363 0.000000 6 H 3.403970 2.158562 2.375140 1.104712 2.117158 7 C 2.669070 3.019519 3.709789 3.322895 3.331564 8 C 3.331407 3.322962 4.113403 3.019660 2.669141 9 H 2.677602 2.848109 3.223144 3.427915 3.832421 10 H 2.749300 3.526432 4.283608 4.010065 3.884451 11 H 3.884019 4.010067 4.932479 3.526763 2.749661 12 H 3.832507 3.428212 4.045006 2.848203 2.677262 13 H 4.086827 3.470842 4.289442 2.131967 1.097650 14 H 2.782968 2.786654 3.861032 2.144782 1.097990 15 H 1.097990 2.144781 3.116917 2.786650 2.782962 16 H 1.097650 2.131968 2.468608 3.470842 4.086828 6 7 8 9 10 6 H 0.000000 7 C 4.113223 0.000000 8 C 3.710009 1.328762 0.000000 9 H 4.044446 1.098206 2.132174 0.000000 10 H 4.932353 1.098210 2.133063 1.848438 0.000000 11 H 4.284142 2.133060 1.098209 3.121307 2.516545 12 H 3.223378 2.132176 1.098206 2.513704 3.121311 13 H 2.468606 4.109411 3.162729 4.651673 4.723472 14 H 3.116917 3.080272 2.565530 3.802790 3.337289 15 H 3.861029 2.565607 3.079922 2.994399 2.373541 16 H 4.289440 3.162612 4.109257 2.935523 3.044486 11 12 13 14 15 11 H 0.000000 12 H 1.848438 0.000000 13 H 3.045120 2.935038 0.000000 14 H 2.373503 2.993917 1.851079 0.000000 15 H 3.336577 3.802547 3.840907 2.186139 0.000000 16 H 4.722947 4.651883 5.180867 3.840914 1.851080 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): 4.0653167 3.0605860 2.0641977 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 138.0143593312 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) = 0.826151226043E-01 A.U. after 10 cycles Convg = 0.4861D-08 -V/T = 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.29D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.34D-02 Max=2.97D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.15D-03 Max=2.86D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.38D-04 Max=3.54D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.78D-05 Max=3.09D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.69D-06 Max=3.03D-05 LinEq1: Iter= 6 NonCon= 49 RMS=5.63D-07 Max=3.15D-06 LinEq1: Iter= 7 NonCon= 9 RMS=6.62D-08 Max=3.39D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.28D-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 0.002328862 0.000437784 0.000531454 2 6 0.001512075 0.000012105 0.000299263 3 1 0.000176840 -0.000018172 0.000052188 4 6 0.001512470 -0.000010795 0.000299471 5 6 0.002329040 -0.000435801 0.000531159 6 1 0.000176944 0.000018327 0.000052280 7 6 -0.003834546 -0.000011276 -0.000828089 8 6 -0.003835314 0.000007958 -0.000828105 9 1 -0.000248017 -0.000004735 -0.000027886 10 1 -0.000358624 -0.000001509 -0.000083031 11 1 -0.000358786 0.000001235 -0.000083067 12 1 -0.000248090 0.000004496 -0.000027867 13 1 0.000344698 -0.000003151 0.000111168 14 1 0.000078877 -0.000070783 -0.000055113 15 1 0.000078917 0.000070851 -0.000054974 16 1 0.000344654 0.000003465 0.000111150 ------------------------------------------------------------------- Cartesian Forces: Max 0.003835314 RMS 0.001000917 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: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24977 NET REACTION COORDINATE UP TO THIS POINT = 3.99609 # 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 0.604539 1.497655 0.600833 2 6 0 1.265201 0.724650 -0.267367 3 1 0 1.847139 1.187597 -1.084450 4 6 0 1.265854 -0.723511 -0.267498 5 6 0 0.605932 -1.497269 0.600592 6 1 0 1.848172 -1.185785 -1.084693 7 6 0 -1.780725 0.663507 -0.348946 8 6 0 -1.780281 -0.664951 -0.348617 9 1 0 -1.399878 1.256079 -1.191480 10 1 0 -2.165622 1.257515 0.490724 11 1 0 -2.164778 -1.258794 0.491352 12 1 0 -1.399044 -1.257689 -1.190857 13 1 0 0.615091 -2.592284 0.525014 14 1 0 0.028682 -1.096172 1.444035 15 1 0 0.027613 1.095881 1.444176 16 1 0 0.612714 2.592691 0.525456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337079 0.000000 3 H 2.116688 1.104807 0.000000 4 C 2.474856 1.448161 2.158156 0.000000 5 C 2.994924 2.474856 3.404184 1.337079 0.000000 6 H 3.404183 2.158156 2.373382 1.104807 2.116688 7 C 2.699512 3.047632 3.738587 3.348447 3.356591 8 C 3.356439 3.348515 4.139029 3.047778 2.699586 9 H 2.699709 2.870374 3.249502 3.446541 3.849120 10 H 2.782730 3.553758 4.311417 4.034153 3.909273 11 H 3.908851 4.034162 4.956154 3.554099 2.783099 12 H 3.849210 3.446840 4.065520 2.870474 2.699374 13 H 4.090655 3.471680 4.289035 2.131638 1.097658 14 H 2.787569 2.788059 3.862076 2.144486 1.097950 15 H 1.097950 2.144485 3.116574 2.788056 2.787564 16 H 1.097658 2.131639 2.467770 3.471680 4.090656 6 7 8 9 10 6 H 0.000000 7 C 4.138852 0.000000 8 C 3.738816 1.328458 0.000000 9 H 4.064964 1.098203 2.132013 0.000000 10 H 4.956026 1.098197 2.132804 1.848290 0.000000 11 H 4.311962 2.132801 1.098196 3.121151 2.516309 12 H 3.249746 2.132015 1.098203 2.513768 3.121155 13 H 2.467769 4.135688 3.196194 4.670798 4.749157 14 H 3.116575 3.095998 2.583002 3.810487 3.356131 15 H 3.862073 2.583083 3.095660 3.001678 2.396972 16 H 4.289034 3.196071 4.135535 2.963937 3.082702 11 12 13 14 15 11 H 0.000000 12 H 1.848290 0.000000 13 H 3.083343 2.963461 0.000000 14 H 2.396940 3.001191 1.851169 0.000000 15 H 3.355436 3.810255 3.846108 2.192054 0.000000 16 H 4.748638 4.671009 5.184975 3.846114 1.851169 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): 4.0602655 3.0059515 2.0378262 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 137.7167147607 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) = 0.821099950784E-01 A.U. after 10 cycles Convg = 0.4370D-08 -V/T = 1.0039 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.29D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.31D-02 Max=2.96D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.10D-03 Max=2.81D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.27D-04 Max=3.43D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.63D-05 Max=3.01D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.57D-06 Max=2.97D-05 LinEq1: Iter= 6 NonCon= 49 RMS=5.49D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.57D-08 Max=3.43D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.05D-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 0.001900190 0.000290274 0.000346179 2 6 0.001524592 0.000003766 0.000302073 3 1 0.000177923 -0.000013189 0.000058221 4 6 0.001524972 -0.000002449 0.000302269 5 6 0.001900272 -0.000288668 0.000345925 6 1 0.000178025 0.000013349 0.000058310 7 6 -0.003385826 -0.000005607 -0.000639113 8 6 -0.003386502 0.000002690 -0.000639072 9 1 -0.000222271 -0.000004503 -0.000017213 10 1 -0.000324578 -0.000001831 -0.000070143 11 1 -0.000324710 0.000001589 -0.000070164 12 1 -0.000222349 0.000004284 -0.000017196 13 1 0.000265609 -0.000000428 0.000078331 14 1 0.000064521 -0.000050277 -0.000058426 15 1 0.000064566 0.000050326 -0.000058296 16 1 0.000265568 0.000000673 0.000078313 ------------------------------------------------------------------- Cartesian Forces: Max 0.003386502 RMS 0.000875294 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: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24977 NET REACTION COORDINATE UP TO THIS POINT = 4.24587 # 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 0.615345 1.499022 0.602384 2 6 0 1.274572 0.724752 -0.265420 3 1 0 1.860395 1.186928 -1.080262 4 6 0 1.275227 -0.723605 -0.265550 5 6 0 0.616738 -1.498628 0.602142 6 1 0 1.861436 -1.185104 -1.080498 7 6 0 -1.800597 0.663366 -0.352405 8 6 0 -1.800158 -0.664826 -0.352076 9 1 0 -1.414759 1.256098 -1.192553 10 1 0 -2.187935 1.257375 0.486131 11 1 0 -2.187101 -1.258672 0.486758 12 1 0 -1.413930 -1.257722 -1.191929 13 1 0 0.632531 -2.593777 0.529563 14 1 0 0.031578 -1.098395 1.440497 15 1 0 0.030515 1.098107 1.440644 16 1 0 0.630149 2.594198 0.530003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336846 0.000000 3 H 2.116329 1.104882 0.000000 4 C 2.475647 1.448358 2.157850 0.000000 5 C 2.997651 2.475647 3.404317 1.336845 0.000000 6 H 3.404316 2.157849 2.372032 1.104882 2.116329 7 C 2.728868 3.077011 3.769185 3.375193 3.380664 8 C 3.380516 3.375263 4.166401 3.077163 2.728945 9 H 2.720686 2.893856 3.277808 3.466206 3.864767 10 H 2.816076 3.582941 4.341373 4.059901 3.933853 11 H 3.933440 4.059916 4.981840 3.583291 2.816452 12 H 3.864862 3.466506 4.087785 2.893963 2.720356 13 H 4.093483 3.472297 4.288696 2.131385 1.097665 14 H 2.791020 2.789095 3.862836 2.144231 1.097925 15 H 1.097925 2.144230 3.116298 2.789093 2.791017 16 H 1.097665 2.131386 2.467158 3.472297 4.093483 6 7 8 9 10 6 H 0.000000 7 C 4.166227 0.000000 8 C 3.769424 1.328193 0.000000 9 H 4.087233 1.098204 2.131874 0.000000 10 H 4.981710 1.098190 2.132562 1.848184 0.000000 11 H 4.341930 2.132560 1.098189 3.121004 2.516047 12 H 3.278065 2.131876 1.098204 2.513820 3.121007 13 H 2.467156 4.160164 3.227400 4.688135 4.773708 14 H 3.116299 3.110493 2.599337 3.816868 3.374419 15 H 3.862833 2.599422 3.110167 3.007907 2.420326 16 H 4.288695 3.227272 4.160011 2.989876 3.119393 11 12 13 14 15 11 H 0.000000 12 H 1.848184 0.000000 13 H 3.120042 2.989411 0.000000 14 H 2.420297 3.007415 1.851246 0.000000 15 H 3.373740 3.816647 3.850000 2.196502 0.000000 16 H 4.773193 4.688347 5.187975 3.850004 1.851247 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): 4.0576701 2.9521399 2.0116828 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 137.4256585525 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) = 0.816653154693E-01 A.U. after 10 cycles Convg = 0.3595D-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=2.72D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.18D-04 Max=3.35D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.51D-05 Max=2.93D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.47D-06 Max=2.92D-05 LinEq1: Iter= 6 NonCon= 49 RMS=5.37D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.53D-08 Max=3.47D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.86D-09 Max=3.77D-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 0.001565920 0.000190601 0.000200182 2 6 0.001514590 0.000000022 0.000304118 3 1 0.000178005 -0.000010072 0.000064403 4 6 0.001514950 0.000001282 0.000304300 5 6 0.001565940 -0.000189284 0.000199958 6 1 0.000178099 0.000010234 0.000064490 7 6 -0.003021463 -0.000001520 -0.000490658 8 6 -0.003022050 -0.000001073 -0.000490574 9 1 -0.000199387 -0.000004373 -0.000007760 10 1 -0.000296020 -0.000002153 -0.000060313 11 1 -0.000296127 0.000001938 -0.000060323 12 1 -0.000199463 0.000004172 -0.000007743 13 1 0.000208148 0.000000651 0.000054375 14 1 0.000050352 -0.000036399 -0.000064468 15 1 0.000050397 0.000036431 -0.000064346 16 1 0.000208111 -0.000000457 0.000054359 ------------------------------------------------------------------- Cartesian Forces: Max 0.003022050 RMS 0.000777507 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: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24979 NET REACTION COORDINATE UP TO THIS POINT = 4.49565 # 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 0.625376 1.500029 0.603224 2 6 0 1.284903 0.724836 -0.263229 3 1 0 1.875271 1.186421 -1.075202 4 6 0 1.285561 -0.723680 -0.263358 5 6 0 0.626769 -1.499627 0.602980 6 1 0 1.876320 -1.184584 -1.075433 7 6 0 -1.820510 0.663242 -0.355367 8 6 0 -1.820074 -0.664719 -0.355037 9 1 0 -1.429667 1.256113 -1.193105 10 1 0 -2.210872 1.257231 0.481777 11 1 0 -2.210047 -1.258544 0.482404 12 1 0 -1.428843 -1.257752 -1.192479 13 1 0 0.647992 -2.594858 0.532993 14 1 0 0.033734 -1.100040 1.436078 15 1 0 0.032678 1.099754 1.436231 16 1 0 0.645605 2.595292 0.533433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336653 0.000000 3 H 2.116059 1.104941 0.000000 4 C 2.476226 1.448517 2.157623 0.000000 5 C 2.999656 2.476226 3.404395 1.336653 0.000000 6 H 3.404394 2.157622 2.371005 1.104941 2.116058 7 C 2.757076 3.107390 3.801404 3.402895 3.403763 8 C 3.403620 3.402966 4.195346 3.107547 2.757156 9 H 2.740347 2.918188 3.307775 3.486614 3.879298 10 H 2.849211 3.613713 4.373301 4.087086 3.958176 11 H 3.957771 4.087107 5.009373 3.614072 2.849594 12 H 3.879398 3.486916 4.111558 2.918303 2.740022 13 H 4.095552 3.472750 4.288423 2.131191 1.097671 14 H 2.793572 2.789846 3.863378 2.144015 1.097912 15 H 1.097912 2.144014 3.116081 2.789844 2.793569 16 H 1.097671 2.131192 2.466719 3.472751 4.095553 6 7 8 9 10 6 H 0.000000 7 C 4.195177 0.000000 8 C 3.801653 1.327961 0.000000 9 H 4.111010 1.098207 2.131753 0.000000 10 H 5.009242 1.098187 2.132339 1.848110 0.000000 11 H 4.373868 2.132337 1.098187 3.120869 2.515775 12 H 3.308045 2.131755 1.098207 2.513865 3.120872 13 H 2.466718 4.183049 3.256591 4.703834 4.797323 14 H 3.116081 3.123565 2.614231 3.821728 3.392001 15 H 3.863376 2.614321 3.123251 3.012692 2.443215 16 H 4.288423 3.256456 4.182897 3.013485 3.154764 11 12 13 14 15 11 H 0.000000 12 H 1.848111 0.000000 13 H 3.155421 3.013030 0.000000 14 H 2.443189 3.012196 1.851312 0.000000 15 H 3.391338 3.821518 3.852870 2.199794 0.000000 16 H 4.796812 4.704048 5.190151 3.852873 1.851313 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): 4.0572078 2.8995311 1.9858685 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 137.1422141887 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) = 0.812673099560E-01 A.U. after 10 cycles Convg = 0.3148D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.25D-02 Max=2.93D-01 LinEq1: Iter= 2 NonCon= 51 RMS=4.01D-03 Max=2.61D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.10D-04 Max=3.27D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.40D-05 Max=2.86D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.38D-06 Max=2.87D-05 LinEq1: Iter= 6 NonCon= 47 RMS=5.27D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.49D-08 Max=3.49D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.78D-09 Max=3.76D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.11 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001307254 0.000125412 0.000085232 2 6 0.001488152 -0.000000277 0.000306508 3 1 0.000176661 -0.000008429 0.000070567 4 6 0.001488488 0.000001551 0.000306677 5 6 0.001307233 -0.000124314 0.000085026 6 1 0.000176744 0.000008593 0.000070653 7 6 -0.002724848 0.000001557 -0.000374839 8 6 -0.002725347 -0.000003889 -0.000374718 9 1 -0.000179129 -0.000004408 0.000000660 10 1 -0.000272444 -0.000002541 -0.000053177 11 1 -0.000272530 0.000002347 -0.000053178 12 1 -0.000179198 0.000004225 0.000000678 13 1 0.000166704 0.000001100 0.000036776 14 1 0.000037774 -0.000027714 -0.000071872 15 1 0.000037815 0.000027733 -0.000071755 16 1 0.000166671 -0.000000944 0.000036762 ------------------------------------------------------------------- Cartesian Forces: Max 0.002725347 RMS 0.000700875 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: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24980 NET REACTION COORDINATE UP TO THIS POINT = 4.74545 # 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 0.634671 1.500781 0.603385 2 6 0 1.296034 0.724905 -0.260808 3 1 0 1.891630 1.186031 -1.069283 4 6 0 1.296694 -0.723740 -0.260936 5 6 0 0.636064 -1.500370 0.603139 6 1 0 1.892689 -1.184180 -1.069508 7 6 0 -1.840369 0.663132 -0.357851 8 6 0 -1.839937 -0.664626 -0.357520 9 1 0 -1.444396 1.256125 -1.193099 10 1 0 -2.234343 1.257086 0.477625 11 1 0 -2.233526 -1.258417 0.478253 12 1 0 -1.443577 -1.257780 -1.192470 13 1 0 0.661804 -2.595653 0.535422 14 1 0 0.035025 -1.101275 1.430715 15 1 0 0.033976 1.100990 1.430874 16 1 0 0.659413 2.596099 0.535862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336493 0.000000 3 H 2.115852 1.104990 0.000000 4 C 2.476655 1.448646 2.157452 0.000000 5 C 3.001152 2.476655 3.404437 1.336493 0.000000 6 H 3.404437 2.157452 2.370211 1.104990 2.115852 7 C 2.784143 3.138512 3.835020 3.431322 3.425925 8 C 3.425786 3.431394 4.225652 3.138674 2.784226 9 H 2.758574 2.943012 3.339059 3.507473 3.892692 10 H 2.882090 3.645829 4.406998 4.115504 3.982280 11 H 3.981882 4.115529 5.038563 3.646195 2.882479 12 H 3.892797 3.507778 4.136544 2.943135 2.758254 13 H 4.097088 3.473088 4.288203 2.131040 1.097676 14 H 2.795486 2.790399 3.863772 2.143834 1.097910 15 H 1.097910 2.143833 3.115910 2.790397 2.795484 16 H 1.097676 2.131041 2.466402 3.473088 4.097088 6 7 8 9 10 6 H 0.000000 7 C 4.225486 0.000000 8 C 3.835278 1.327759 0.000000 9 H 4.136000 1.098214 2.131649 0.000000 10 H 5.038432 1.098188 2.132136 1.848062 0.000000 11 H 4.407576 2.132134 1.098188 3.120748 2.515504 12 H 3.339342 2.131651 1.098214 2.513905 3.120750 13 H 2.466401 4.204579 3.284040 4.718056 4.820229 14 H 3.115911 3.135156 2.627533 3.824973 3.408853 15 H 3.863771 2.627628 3.134854 3.015773 2.465426 16 H 4.288203 3.283899 4.204427 3.034938 3.189071 11 12 13 14 15 11 H 0.000000 12 H 1.848063 0.000000 13 H 3.189734 3.034492 0.000000 14 H 2.465402 3.015271 1.851369 0.000000 15 H 3.408205 3.824774 3.855019 2.202265 0.000000 16 H 4.819721 4.718271 5.191753 3.855022 1.851370 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): 4.0585389 2.8483863 1.9604549 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 136.8668827114 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) = 0.809057418357E-01 A.U. after 10 cycles Convg = 0.3418D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.23D-02 Max=2.91D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.97D-03 Max=2.50D-02 LinEq1: Iter= 3 NonCon= 51 RMS=4.03D-04 Max=3.21D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.31D-05 Max=2.80D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.31D-06 Max=2.83D-05 LinEq1: Iter= 6 NonCon= 47 RMS=5.17D-07 Max=3.16D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.45D-08 Max=3.51D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.74D-09 Max=3.74D-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 0.001106907 0.000083177 -0.000005515 2 6 0.001451072 0.000001768 0.000309311 3 1 0.000173838 -0.000007832 0.000076521 4 6 0.001451380 -0.000000534 0.000309466 5 6 0.001106858 -0.000082245 -0.000005709 6 1 0.000173910 0.000007993 0.000076605 7 6 -0.002481442 0.000004048 -0.000284491 8 6 -0.002481859 -0.000006168 -0.000284341 9 1 -0.000161191 -0.000004645 0.000008301 10 1 -0.000253112 -0.000003044 -0.000048347 11 1 -0.000253182 0.000002866 -0.000048342 12 1 -0.000161253 0.000004478 0.000008321 13 1 0.000136588 0.000001304 0.000023654 14 1 0.000027446 -0.000022641 -0.000079594 15 1 0.000027481 0.000022650 -0.000079483 16 1 0.000136559 -0.000001175 0.000023643 ------------------------------------------------------------------- Cartesian Forces: Max 0.002481859 RMS 0.000639949 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: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24982 NET REACTION COORDINATE UP TO THIS POINT = 4.99528 # 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 0.643290 1.501363 0.602911 2 6 0 1.307812 0.724963 -0.258173 3 1 0 1.909298 1.185721 -1.062542 4 6 0 1.308475 -0.723788 -0.258299 5 6 0 0.644682 -1.500945 0.602664 6 1 0 1.910365 -1.183854 -1.062762 7 6 0 -1.860109 0.663035 -0.359892 8 6 0 -1.859681 -0.664546 -0.359560 9 1 0 -1.458766 1.256135 -1.192507 10 1 0 -2.258302 1.256947 0.473618 11 1 0 -2.257492 -1.258295 0.474248 12 1 0 -1.457952 -1.257806 -1.191876 13 1 0 0.674262 -2.596258 0.536962 14 1 0 0.035416 -1.102241 1.424398 15 1 0 0.034374 1.101957 1.424564 16 1 0 0.671868 2.596714 0.537401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336358 0.000000 3 H 2.115690 1.105031 0.000000 4 C 2.476984 1.448751 2.157317 0.000000 5 C 3.002308 2.476984 3.404458 1.336357 0.000000 6 H 3.404458 2.157317 2.369575 1.105031 2.115689 7 C 2.810123 3.170159 3.869800 3.460278 3.447217 8 C 3.447081 3.460351 4.257097 3.170327 2.810208 9 H 2.775302 2.968010 3.371306 3.528521 3.904949 10 H 2.914737 3.679089 4.442269 4.144986 4.006237 11 H 4.005845 4.145015 5.069228 3.679462 2.915130 12 H 3.905059 3.528828 4.162442 2.968141 2.774988 13 H 4.098269 3.473347 4.288017 2.130918 1.097681 14 H 2.796981 2.790826 3.864075 2.143683 1.097915 15 H 1.097915 2.143682 3.115775 2.790825 2.796979 16 H 1.097681 2.130919 2.466162 3.473347 4.098269 6 7 8 9 10 6 H 0.000000 7 C 4.256936 0.000000 8 C 3.870067 1.327581 0.000000 9 H 4.161902 1.098222 2.131560 0.000000 10 H 5.069098 1.098193 2.131951 1.848034 0.000000 11 H 4.442856 2.131950 1.098192 3.120640 2.515241 12 H 3.371602 2.131562 1.098223 2.513941 3.120642 13 H 2.466161 4.224971 3.310004 4.730941 4.842637 14 H 3.115776 3.145299 2.639219 3.826580 3.425039 15 H 3.864073 2.639319 3.145007 3.017002 2.486902 16 H 4.288018 3.309858 4.224819 3.054396 3.222567 11 12 13 14 15 11 H 0.000000 12 H 1.848035 0.000000 13 H 3.223237 3.053960 0.000000 14 H 2.486879 3.016495 1.851420 0.000000 15 H 3.424403 3.826392 3.856694 2.204198 0.000000 16 H 4.842131 4.731158 5.192973 3.856696 1.851420 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): 4.0613629 2.7988519 1.9354892 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 136.5997977720 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) = 0.805731410695E-01 A.U. after 10 cycles Convg = 0.3882D-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=2.69D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.97D-04 Max=3.16D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.23D-05 Max=2.75D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.24D-06 Max=2.78D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.16D-07 Max=3.15D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.42D-08 Max=3.53D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.70D-09 Max=3.73D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000950404 0.000055220 -0.000077522 2 6 0.001407861 0.000005243 0.000312122 3 1 0.000169738 -0.000007898 0.000082101 4 6 0.001408137 -0.000004054 0.000312262 5 6 0.000950335 -0.000054413 -0.000077707 6 1 0.000169799 0.000008056 0.000082184 7 6 -0.002279172 0.000006270 -0.000213552 8 6 -0.002279512 -0.000008216 -0.000213381 9 1 -0.000145240 -0.000005103 0.000015447 10 1 -0.000237241 -0.000003703 -0.000045484 11 1 -0.000237297 0.000003535 -0.000045473 12 1 -0.000145293 0.000004952 0.000015469 13 1 0.000114293 0.000001414 0.000013725 14 1 0.000019446 -0.000019855 -0.000087007 15 1 0.000019475 0.000019858 -0.000086899 16 1 0.000114269 -0.000001306 0.000013715 ------------------------------------------------------------------- Cartesian Forces: Max 0.002279512 RMS 0.000590556 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: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24984 NET REACTION COORDINATE UP TO THIS POINT = 5.24511 # 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 0.651300 1.501834 0.601856 2 6 0 1.320107 0.725012 -0.255340 3 1 0 1.928092 1.185462 -1.055035 4 6 0 1.320772 -0.723826 -0.255465 5 6 0 0.652692 -1.501410 0.601607 6 1 0 1.929167 -1.183580 -1.055249 7 6 0 -1.879689 0.662949 -0.361527 8 6 0 -1.879263 -0.664476 -0.361194 9 1 0 -1.472625 1.256143 -1.191308 10 1 0 -2.282735 1.256814 0.469688 11 1 0 -2.281931 -1.258180 0.470320 12 1 0 -1.471815 -1.257828 -1.190674 13 1 0 0.685607 -2.596740 0.537716 14 1 0 0.034932 -1.103040 1.417153 15 1 0 0.033897 1.102755 1.417325 16 1 0 0.683210 2.597205 0.538155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336241 0.000000 3 H 2.115556 1.105066 0.000000 4 C 2.477248 1.448838 2.157205 0.000000 5 C 3.003245 2.477248 3.404466 1.336241 0.000000 6 H 3.404466 2.157205 2.369043 1.105067 2.115556 7 C 2.835091 3.202159 3.905530 3.489605 3.467712 8 C 3.467580 3.489678 4.289480 3.202331 2.835178 9 H 2.790495 2.992907 3.404180 3.549528 3.916071 10 H 2.947213 3.713348 4.478943 4.175410 4.030128 11 H 4.029743 4.175442 5.101214 3.713727 2.947611 12 H 3.916187 3.549836 4.188966 2.993045 2.790185 13 H 4.099220 3.473552 4.287853 2.130817 1.097686 14 H 2.798212 2.791179 3.864326 2.143558 1.097926 15 H 1.097926 2.143557 3.115667 2.791178 2.798210 16 H 1.097686 2.130817 2.465969 3.473553 4.099220 6 7 8 9 10 6 H 0.000000 7 C 4.289324 0.000000 8 C 3.905806 1.327425 0.000000 9 H 4.188430 1.098234 2.131483 0.000000 10 H 5.101086 1.098199 2.131785 1.848022 0.000000 11 H 4.479539 2.131784 1.098199 3.120545 2.514994 12 H 3.404487 2.131485 1.098234 2.513971 3.120547 13 H 2.465969 4.244402 3.334702 4.742594 4.864726 14 H 3.115668 3.154075 2.649339 3.826557 3.440666 15 H 3.864324 2.649444 3.153794 3.016306 2.507695 16 H 4.287853 3.334550 4.244250 3.071989 3.255482 11 12 13 14 15 11 H 0.000000 12 H 1.848023 0.000000 13 H 3.256158 3.071561 0.000000 14 H 2.507672 3.015793 1.851466 0.000000 15 H 3.440043 3.826380 3.858070 2.205796 0.000000 16 H 4.864222 4.742812 5.193946 3.858072 1.851466 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): 4.0654442 2.7509868 1.9110018 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 136.3408934976 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) = 0.802640864629E-01 A.U. after 10 cycles Convg = 0.4432D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.28D-01 Max=3.68D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.18D-02 Max=2.89D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.91D-03 Max=2.88D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.92D-04 Max=3.11D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.17D-05 Max=2.72D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.18D-06 Max=2.74D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.15D-07 Max=3.14D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.38D-08 Max=3.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.66D-09 Max=3.71D-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 0.000826420 0.000035722 -0.000135104 2 6 0.001361580 0.000009487 0.000314529 3 1 0.000164657 -0.000008342 0.000087211 4 6 0.001361828 -0.000008345 0.000314657 5 6 0.000826330 -0.000035011 -0.000135284 6 1 0.000164705 0.000008496 0.000087292 7 6 -0.002108427 0.000008468 -0.000157168 8 6 -0.002108692 -0.000010268 -0.000156981 9 1 -0.000130953 -0.000005807 0.000022391 10 1 -0.000224105 -0.000004560 -0.000044330 11 1 -0.000224149 0.000004399 -0.000044314 12 1 -0.000130997 0.000005671 0.000022416 13 1 0.000097369 0.000001507 0.000006111 14 1 0.000013532 -0.000018405 -0.000093815 15 1 0.000013553 0.000018403 -0.000093712 16 1 0.000097350 -0.000001414 0.000006103 ------------------------------------------------------------------- Cartesian Forces: Max 0.002108692 RMS 0.000549622 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: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24985 NET REACTION COORDINATE UP TO THIS POINT = 5.49496 # 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 0.658766 1.502235 0.600271 2 6 0 1.332813 0.725054 -0.252327 3 1 0 1.947841 1.185239 -1.046816 4 6 0 1.333479 -0.723857 -0.252451 5 6 0 0.660157 -1.501804 0.600020 6 1 0 1.948924 -1.183340 -1.047024 7 6 0 -1.899080 0.662872 -0.362792 8 6 0 -1.898656 -0.664416 -0.362457 9 1 0 -1.485839 1.256147 -1.189474 10 1 0 -2.307661 1.256690 0.465760 11 1 0 -2.306862 -1.258074 0.466395 12 1 0 -1.485033 -1.257847 -1.188836 13 1 0 0.696025 -2.597141 0.537778 14 1 0 0.033630 -1.103735 1.409019 15 1 0 0.032601 1.103449 1.409198 16 1 0 0.693625 2.597615 0.538217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336141 0.000000 3 H 2.115442 1.105099 0.000000 4 C 2.477470 1.448911 2.157105 0.000000 5 C 3.004039 2.477469 3.404467 1.336140 0.000000 6 H 3.404467 2.157105 2.368580 1.105099 2.115442 7 C 2.859125 3.234378 3.942024 3.519180 3.487480 8 C 3.487352 3.519253 4.322627 3.234553 2.859214 9 H 2.804117 3.017466 3.437373 3.570292 3.926051 10 H 2.979610 3.748511 4.516889 4.206697 4.054042 11 H 4.053661 4.206731 5.134402 3.748895 2.980010 12 H 3.926172 3.570602 4.215858 3.017611 2.803811 13 H 4.100021 3.473721 4.287701 2.130728 1.097690 14 H 2.799276 2.791489 3.864548 2.143455 1.097941 15 H 1.097941 2.143454 3.115579 2.791488 2.799275 16 H 1.097690 2.130729 2.465804 3.473722 4.100021 6 7 8 9 10 6 H 0.000000 7 C 4.322477 0.000000 8 C 3.942307 1.327287 0.000000 9 H 4.215327 1.098247 2.131417 0.000000 10 H 5.134275 1.098207 2.131637 1.848024 0.000000 11 H 4.517492 2.131635 1.098207 3.120463 2.514763 12 H 3.437691 2.131418 1.098247 2.513995 3.120465 13 H 2.465803 4.263013 3.358306 4.753079 4.886648 14 H 3.115580 3.161579 2.657980 3.824918 3.455862 15 H 3.864547 2.658092 3.161307 3.013647 2.527921 16 H 4.287701 3.358150 4.262860 3.087801 3.288016 11 12 13 14 15 11 H 0.000000 12 H 1.848024 0.000000 13 H 3.288697 3.087380 0.000000 14 H 2.527897 3.013128 1.851510 0.000000 15 H 3.455251 3.824750 3.859258 2.207184 0.000000 16 H 4.886145 4.753299 5.194756 3.859259 1.851510 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): 4.0706129 2.7047928 1.8870119 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 136.0900288401 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) = 0.799746255971E-01 A.U. after 10 cycles Convg = 0.4579D-08 -V/T = 1.0038 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.16D-02 Max=2.87D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.88D-03 Max=3.06D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.87D-04 Max=3.07D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.11D-05 Max=2.70D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.13D-06 Max=2.70D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.15D-07 Max=3.12D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.35D-08 Max=3.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.61D-09 Max=3.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000726462 0.000021110 -0.000181670 2 6 0.001314127 0.000014073 0.000316302 3 1 0.000158872 -0.000008985 0.000091826 4 6 0.001314342 -0.000012980 0.000316417 5 6 0.000726352 -0.000020474 -0.000181847 6 1 0.000158909 0.000009133 0.000091904 7 6 -0.001961780 0.000010850 -0.000111598 8 6 -0.001961975 -0.000012527 -0.000111400 9 1 -0.000118046 -0.000006793 0.000029430 10 1 -0.000213085 -0.000005668 -0.000044725 11 1 -0.000213117 0.000005512 -0.000044706 12 1 -0.000118081 0.000006672 0.000029456 13 1 0.000084161 0.000001622 0.000000198 14 1 0.000009348 -0.000017688 -0.000099939 15 1 0.000009363 0.000017685 -0.000099840 16 1 0.000084148 -0.000001542 0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.001961975 RMS 0.000514930 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: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24986 NET REACTION COORDINATE UP TO THIS POINT = 5.74482 # 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 0.665742 1.502586 0.598199 2 6 0 1.345842 0.725089 -0.249149 3 1 0 1.968396 1.185041 -1.037933 4 6 0 1.346511 -0.723881 -0.249272 5 6 0 0.667132 -1.502149 0.597946 6 1 0 1.969487 -1.183124 -1.038136 7 6 0 -1.918266 0.662803 -0.363719 8 6 0 -1.917844 -0.664363 -0.363382 9 1 0 -1.498282 1.256149 -1.186967 10 1 0 -2.333120 1.256575 0.461757 11 1 0 -2.332324 -1.257978 0.462395 12 1 0 -1.497479 -1.257862 -1.186325 13 1 0 0.705657 -2.597485 0.537228 14 1 0 0.031576 -1.104361 1.400037 15 1 0 0.030554 1.104074 1.400222 16 1 0 0.703255 2.597967 0.537667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336052 0.000000 3 H 2.115341 1.105128 0.000000 4 C 2.477662 1.448971 2.157014 0.000000 5 C 3.004735 2.477662 3.404464 1.336052 0.000000 6 H 3.404464 2.157014 2.368165 1.105128 2.115341 7 C 2.882294 3.266712 3.979125 3.548910 3.506579 8 C 3.506454 3.548982 4.356394 3.266891 2.882384 9 H 2.816123 3.041475 3.470608 3.590632 3.934862 10 H 3.012027 3.784525 4.556009 4.238803 4.078065 11 H 4.077690 4.238839 5.168705 3.784912 3.012429 12 H 3.934987 3.590943 4.242886 3.041625 2.815819 13 H 4.100718 3.473864 4.287557 2.130650 1.097694 14 H 2.800229 2.791774 3.864755 2.143371 1.097960 15 H 1.097960 2.143370 3.115507 2.791773 2.800228 16 H 1.097694 2.130650 2.465655 3.473864 4.100718 6 7 8 9 10 6 H 0.000000 7 C 4.356248 0.000000 8 C 3.979415 1.327166 0.000000 9 H 4.242361 1.098263 2.131359 0.000000 10 H 5.168581 1.098217 2.131504 1.848037 0.000000 11 H 4.556618 2.131503 1.098217 3.120393 2.514553 12 H 3.470936 2.131360 1.098263 2.514012 3.120395 13 H 2.465655 4.280906 3.380949 4.762425 4.908527 14 H 3.115508 3.167900 2.665236 3.821657 3.470760 15 H 3.864754 2.665354 3.167637 3.008989 2.547730 16 H 4.287557 3.380789 4.280753 3.101871 3.320342 11 12 13 14 15 11 H 0.000000 12 H 1.848038 0.000000 13 H 3.321025 3.101457 0.000000 14 H 2.547704 3.008462 1.851552 0.000000 15 H 3.470159 3.821499 3.860319 2.208435 0.000000 16 H 4.908026 4.762646 5.195453 3.860320 1.851552 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): 4.0767541 2.6602418 1.8635319 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 135.8470642849 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) = 0.797018392830E-01 A.U. after 10 cycles Convg = 0.4765D-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=4.05D-05 Max=2.68D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.08D-06 Max=2.66D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.14D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.31D-08 Max=3.56D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.57D-09 Max=3.69D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.05 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000644318 0.000009336 -0.000219899 2 6 0.001266587 0.000018761 0.000317395 3 1 0.000152605 -0.000009720 0.000095972 4 6 0.001266770 -0.000017715 0.000317497 5 6 0.000644188 -0.000008758 -0.000220073 6 1 0.000152630 0.000009860 0.000096046 7 6 -0.001833615 0.000013611 -0.000074020 8 6 -0.001833743 -0.000015183 -0.000073815 9 1 -0.000106294 -0.000008118 0.000036868 10 1 -0.000203666 -0.000007094 -0.000046615 11 1 -0.000203689 0.000006940 -0.000046593 12 1 -0.000106320 0.000008012 0.000036895 13 1 0.000073567 0.000001773 -0.000004461 14 1 0.000006547 -0.000017367 -0.000105412 15 1 0.000006556 0.000017364 -0.000105319 16 1 0.000073560 -0.000001702 -0.000004465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001833743 RMS 0.000484901 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: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24986 NET REACTION COORDINATE UP TO THIS POINT = 5.99469 # 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 0.672275 1.502900 0.595676 2 6 0 1.359129 0.725121 -0.245821 3 1 0 1.989631 1.184861 -1.028428 4 6 0 1.359799 -0.723901 -0.245943 5 6 0 0.673664 -1.502458 0.595421 6 1 0 1.990728 -1.182926 -1.028626 7 6 0 -1.937232 0.662741 -0.364332 8 6 0 -1.936812 -0.664318 -0.363993 9 1 0 -1.509831 1.256147 -1.183735 10 1 0 -2.359169 1.256470 0.457593 11 1 0 -2.358376 -1.257892 0.458234 12 1 0 -1.509029 -1.257873 -1.183089 13 1 0 0.714608 -2.597788 0.536131 14 1 0 0.028836 -1.104937 1.390242 15 1 0 0.027821 1.104648 1.390433 16 1 0 0.712205 2.598278 0.536570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335973 0.000000 3 H 2.115251 1.105155 0.000000 4 C 2.477833 1.449022 2.156930 0.000000 5 C 3.005358 2.477833 3.404458 1.335973 0.000000 6 H 3.404458 2.156930 2.367788 1.105155 2.115251 7 C 2.904654 3.299080 4.016701 3.578716 3.525052 8 C 3.524930 3.578788 4.390659 3.299262 2.904744 9 H 2.826442 3.064735 3.503631 3.610377 3.942454 10 H 3.044577 3.821369 4.596242 4.271716 4.102286 11 H 4.101915 4.271753 5.204072 3.821758 3.044979 12 H 3.942583 3.610688 4.269835 3.064889 2.826141 13 H 4.101339 3.473986 4.287419 2.130578 1.097698 14 H 2.801100 2.792040 3.864952 2.143304 1.097983 15 H 1.097982 2.143303 3.115449 2.792039 2.801099 16 H 1.097698 2.130578 2.465519 3.473986 4.101339 6 7 8 9 10 6 H 0.000000 7 C 4.390518 0.000000 8 C 4.016996 1.327059 0.000000 9 H 4.269315 1.098282 2.131308 0.000000 10 H 5.203951 1.098228 2.131388 1.848062 0.000000 11 H 4.596855 2.131387 1.098228 3.120334 2.514362 12 H 3.503966 2.131309 1.098283 2.514021 3.120336 13 H 2.465518 4.298156 3.402728 4.770627 4.930474 14 H 3.115449 3.173112 2.671190 3.816749 3.485491 15 H 3.864951 2.671314 3.172858 3.002277 2.567287 16 H 4.287420 3.402564 4.298003 3.114194 3.352614 11 12 13 14 15 11 H 0.000000 12 H 1.848062 0.000000 13 H 3.353300 3.113784 0.000000 14 H 2.567259 3.001742 1.851593 0.000000 15 H 3.484899 3.816600 3.861288 2.209585 0.000000 16 H 4.929974 4.770850 5.196067 3.861288 1.851593 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): 4.0837948 2.6172935 1.8405702 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 135.6119061688 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) = 0.794435259480E-01 A.U. after 10 cycles Convg = 0.4471D-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=3.79D-04 Max=3.01D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.01D-05 Max=2.67D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.04D-06 Max=2.63D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.14D-07 Max=3.06D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.28D-08 Max=3.56D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.52D-09 Max=3.67D-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 0.000575503 -0.000000721 -0.000251880 2 6 0.001219551 0.000023425 0.000317877 3 1 0.000146014 -0.000010491 0.000099708 4 6 0.001219699 -0.000022425 0.000317965 5 6 0.000575354 0.000001254 -0.000252049 6 1 0.000146029 0.000010623 0.000099777 7 6 -0.001719740 0.000016961 -0.000042339 8 6 -0.001719801 -0.000018442 -0.000042130 9 1 -0.000095548 -0.000009864 0.000045033 10 1 -0.000195421 -0.000008929 -0.000050045 11 1 -0.000195436 0.000008774 -0.000050021 12 1 -0.000095566 0.000009774 0.000045061 13 1 0.000064847 0.000001958 -0.000008200 14 1 0.000004832 -0.000017256 -0.000110321 15 1 0.000004837 0.000017256 -0.000110235 16 1 0.000064847 -0.000001896 -0.000008201 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719801 RMS 0.000458420 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: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24987 NET REACTION COORDINATE UP TO THIS POINT = 6.24456 # 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 0.678401 1.503185 0.592731 2 6 0 1.372615 0.725148 -0.242353 3 1 0 2.011438 1.184697 -1.018332 4 6 0 1.373286 -0.723917 -0.242474 5 6 0 0.679788 -1.502737 0.592474 6 1 0 2.012541 -1.182744 -1.018525 7 6 0 -1.955967 0.662685 -0.364649 8 6 0 -1.955546 -0.664278 -0.364307 9 1 0 -1.520353 1.256142 -1.179709 10 1 0 -2.385883 1.256375 0.453178 11 1 0 -2.385091 -1.257817 0.453823 12 1 0 -1.519552 -1.257879 -1.179059 13 1 0 0.722954 -2.598059 0.534537 14 1 0 0.025468 -1.105471 1.379662 15 1 0 0.024458 1.105180 1.379859 16 1 0 0.720551 2.598556 0.534976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335903 0.000000 3 H 2.115170 1.105181 0.000000 4 C 2.477986 1.449066 2.156850 0.000000 5 C 3.005922 2.477986 3.404451 1.335903 0.000000 6 H 3.404451 2.156850 2.367441 1.105181 2.115170 7 C 2.926244 3.331413 4.054639 3.608534 3.542928 8 C 3.542809 3.608606 4.425316 3.331595 2.926334 9 H 2.834976 3.087046 3.536197 3.629352 3.948755 10 H 3.077373 3.859050 4.637554 4.305443 4.126795 11 H 4.126428 4.305480 5.240475 3.859440 3.077774 12 H 3.948887 3.629662 4.296499 3.087203 2.834675 13 H 4.101898 3.474093 4.287287 2.130512 1.097702 14 H 2.801904 2.792293 3.865142 2.143251 1.098008 15 H 1.098007 2.143250 3.115402 2.792293 2.801903 16 H 1.097702 2.130513 2.465391 3.474093 4.101898 6 7 8 9 10 6 H 0.000000 7 C 4.425180 0.000000 8 C 4.054939 1.326964 0.000000 9 H 4.295985 1.098305 2.131264 0.000000 10 H 5.240357 1.098241 2.131286 1.848097 0.000000 11 H 4.638169 2.131285 1.098241 3.120287 2.514192 12 H 3.536538 2.131265 1.098305 2.514022 3.120288 13 H 2.465391 4.314812 3.423710 4.777649 4.952590 14 H 3.115403 3.177276 2.675911 3.810139 3.500186 15 H 3.865141 2.676040 3.177030 2.993430 2.586763 16 H 4.287288 3.423545 4.314660 3.124719 3.384977 11 12 13 14 15 11 H 0.000000 12 H 1.848097 0.000000 13 H 3.385662 3.124312 0.000000 14 H 2.586732 2.992887 1.851632 0.000000 15 H 3.499603 3.809997 3.862181 2.210651 0.000000 16 H 4.952091 4.777873 5.196615 3.862181 1.851632 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): 4.0916926 2.5759074 1.8181340 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 135.3845328819 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) = 0.791979760477E-01 A.U. after 10 cycles Convg = 0.5226D-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=2.59D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.14D-07 Max=3.03D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.24D-08 Max=3.56D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.47D-09 Max=3.66D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.08 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000516796 -0.000009671 -0.000279219 2 6 0.001173324 0.000028018 0.000317871 3 1 0.000139210 -0.000011274 0.000103102 4 6 0.001173438 -0.000027063 0.000317945 5 6 0.000516629 0.000010165 -0.000279383 6 1 0.000139215 0.000011397 0.000103164 7 6 -0.001617059 0.000021142 -0.000015003 8 6 -0.001617057 -0.000022540 -0.000014795 9 1 -0.000085744 -0.000012148 0.000054287 10 1 -0.000187972 -0.000011290 -0.000055167 11 1 -0.000187980 0.000011132 -0.000055141 12 1 -0.000085756 0.000012075 0.000054316 13 1 0.000057506 0.000002171 -0.000011266 14 1 0.000003970 -0.000017266 -0.000114763 15 1 0.000003969 0.000017269 -0.000114684 16 1 0.000057511 -0.000002115 -0.000011265 ------------------------------------------------------------------- Cartesian Forces: Max 0.001617059 RMS 0.000434709 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: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24987 NET REACTION COORDINATE UP TO THIS POINT = 6.49443 # 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 0.684146 1.503444 0.589381 2 6 0 1.386253 0.725173 -0.238756 3 1 0 2.033726 1.184547 -1.007671 4 6 0 1.386925 -0.723930 -0.238876 5 6 0 0.685532 -1.502991 0.589123 6 1 0 2.034834 -1.182575 -1.007860 7 6 0 -1.974453 0.662636 -0.364680 8 6 0 -1.974033 -0.664244 -0.364336 9 1 0 -1.529706 1.256133 -1.174800 10 1 0 -2.413347 1.256289 0.448410 11 1 0 -2.412555 -1.257753 0.449060 12 1 0 -1.528904 -1.257881 -1.174145 13 1 0 0.730753 -2.598301 0.532483 14 1 0 0.021521 -1.105968 1.368317 15 1 0 0.020517 1.105675 1.368519 16 1 0 0.728350 2.598805 0.532924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335841 0.000000 3 H 2.115097 1.105204 0.000000 4 C 2.478125 1.449103 2.156776 0.000000 5 C 3.006435 2.478125 3.404443 1.335841 0.000000 6 H 3.404443 2.156776 2.367122 1.105205 2.115097 7 C 2.947090 3.363646 4.092839 3.638304 3.560224 8 C 3.560107 3.638374 4.460273 3.363829 2.947179 9 H 2.841590 3.108200 3.568067 3.647374 3.953664 10 H 3.110534 3.897594 4.679933 4.340012 4.151683 11 H 4.151319 4.340049 5.277907 3.897983 3.110932 12 H 3.953799 3.647683 4.322673 3.108359 2.841288 13 H 4.102404 3.474186 4.287161 2.130451 1.097706 14 H 2.802649 2.792535 3.865326 2.143211 1.098035 15 H 1.098035 2.143210 3.115367 2.792534 2.802648 16 H 1.097706 2.130452 2.465272 3.474186 4.102404 6 7 8 9 10 6 H 0.000000 7 C 4.460142 0.000000 8 C 4.093141 1.326880 0.000000 9 H 4.322165 1.098332 2.131226 0.000000 10 H 5.277793 1.098257 2.131197 1.848143 0.000000 11 H 4.680548 2.131197 1.098257 3.120251 2.514042 12 H 3.568410 2.131227 1.098332 2.514014 3.120252 13 H 2.465272 4.330907 3.443941 4.783424 4.974967 14 H 3.115368 3.180433 2.679448 3.801745 3.514978 15 H 3.865325 2.679584 3.180193 2.982331 2.606334 16 H 4.287161 3.443775 4.330755 3.133353 3.417565 11 12 13 14 15 11 H 0.000000 12 H 1.848143 0.000000 13 H 3.418247 3.132947 0.000000 14 H 2.606299 2.981780 1.851671 0.000000 15 H 3.514403 3.801610 3.863008 2.211642 0.000000 16 H 4.974470 4.783650 5.197107 3.863008 1.851671 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): 4.1004272 2.5360498 1.7962311 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 135.1650098634 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) = 0.789638110867E-01 A.U. after 10 cycles Convg = 0.5466D-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=4.08D-02 Max=2.81D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.79D-03 Max=3.42D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.73D-04 Max=2.96D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.93D-05 Max=2.64D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.97D-06 Max=2.56D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.13D-07 Max=2.99D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.20D-08 Max=3.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.42D-09 Max=3.65D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.10 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000465901 -0.000017848 -0.000303130 2 6 0.001128067 0.000032527 0.000317504 3 1 0.000132270 -0.000012060 0.000106216 4 6 0.001128148 -0.000031616 0.000317565 5 6 0.000465714 0.000018312 -0.000303289 6 1 0.000132265 0.000012173 0.000106270 7 6 -0.001523321 0.000026448 0.000009117 8 6 -0.001523257 -0.000027773 0.000009322 9 1 -0.000076917 -0.000015125 0.000065042 10 1 -0.000180956 -0.000014333 -0.000062232 11 1 -0.000180958 0.000014168 -0.000062205 12 1 -0.000076924 0.000015069 0.000065070 13 1 0.000051200 0.000002400 -0.000013842 14 1 0.000003781 -0.000017350 -0.000118818 15 1 0.000003776 0.000017357 -0.000118749 16 1 0.000051211 -0.000002350 -0.000013839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001523321 RMS 0.000413235 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: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24987 NET REACTION COORDINATE UP TO THIS POINT = 6.74430 # 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 0.689529 1.503680 0.585642 2 6 0 1.399999 0.725195 -0.235037 3 1 0 2.056411 1.184409 -0.996464 4 6 0 1.400672 -0.723941 -0.235157 5 6 0 0.690913 -1.503221 0.585381 6 1 0 2.057523 -1.182419 -0.996650 7 6 0 -1.992672 0.662591 -0.364433 8 6 0 -1.992251 -0.664215 -0.364087 9 1 0 -1.537733 1.256120 -1.168894 10 1 0 -2.441659 1.256213 0.443176 11 1 0 -2.440864 -1.257700 0.443830 12 1 0 -1.536930 -1.257876 -1.168235 13 1 0 0.738044 -2.598519 0.529997 14 1 0 0.017038 -1.106430 1.356223 15 1 0 0.016039 1.106134 1.356430 16 1 0 0.735642 2.599030 0.530438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335784 0.000000 3 H 2.115032 1.105227 0.000000 4 C 2.478251 1.449135 2.156706 0.000000 5 C 3.006901 2.478251 3.404435 1.335784 0.000000 6 H 3.404435 2.156706 2.366828 1.105227 2.115032 7 C 2.967200 3.395715 4.131203 3.667965 3.576943 8 C 3.576828 3.668034 4.495440 3.395897 2.967287 9 H 2.846116 3.127977 3.598992 3.664250 3.957058 10 H 3.144181 3.937040 4.723383 4.375460 4.177045 11 H 4.176684 4.375496 5.316374 3.937426 3.144574 12 H 3.957195 3.664557 4.348145 3.128135 2.845812 13 H 4.102863 3.474267 4.287041 2.130395 1.097709 14 H 2.803339 2.792765 3.865504 2.143182 1.098065 15 H 1.098065 2.143182 3.115342 2.792764 2.803338 16 H 1.097709 2.130395 2.465160 3.474268 4.102863 6 7 8 9 10 6 H 0.000000 7 C 4.495313 0.000000 8 C 4.131506 1.326806 0.000000 9 H 4.347643 1.098364 2.131194 0.000000 10 H 5.316263 1.098275 2.131123 1.848202 0.000000 11 H 4.723996 2.131122 1.098275 3.120227 2.513913 12 H 3.599337 2.131195 1.098365 2.513996 3.120228 13 H 2.465160 4.346453 3.463442 4.787863 4.997700 14 H 3.115343 3.182613 2.681839 3.791460 3.530004 15 H 3.865503 2.681980 3.182380 2.968832 2.626182 16 H 4.287041 3.463277 4.346302 3.139963 3.450509 11 12 13 14 15 11 H 0.000000 12 H 1.848202 0.000000 13 H 3.451185 3.139558 0.000000 14 H 2.626143 2.968272 1.851710 0.000000 15 H 3.529436 3.791331 3.863772 2.212564 0.000000 16 H 4.997205 4.788089 5.197550 3.863773 1.851710 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): 4.1099941 2.4976965 1.7748715 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 134.9534962195 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) = 0.787398682448E-01 A.U. after 10 cycles Convg = 0.4882D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.07D-02 Max=2.80D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.77D-03 Max=3.43D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.71D-04 Max=2.95D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.90D-05 Max=2.63D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.94D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.13D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.16D-08 Max=3.55D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.37D-09 Max=3.64D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.12 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421192 -0.000025438 -0.000324506 2 6 0.001083872 0.000036949 0.000316882 3 1 0.000125247 -0.000012840 0.000109090 4 6 0.001083918 -0.000036080 0.000316927 5 6 0.000420989 0.000025875 -0.000324657 6 1 0.000125235 0.000012943 0.000109136 7 6 -0.001436905 0.000033241 0.000030838 8 6 -0.001436783 -0.000034497 0.000031035 9 1 -0.000069218 -0.000018993 0.000077766 10 1 -0.000173993 -0.000018254 -0.000071597 11 1 -0.000173992 0.000018081 -0.000071568 12 1 -0.000069221 0.000018956 0.000077795 13 1 0.000045694 0.000002639 -0.000016064 14 1 0.000004130 -0.000017477 -0.000122538 15 1 0.000004124 0.000017490 -0.000122479 16 1 0.000045710 -0.000002594 -0.000016059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436905 RMS 0.000393643 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: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24987 NET REACTION COORDINATE UP TO THIS POINT = 6.99417 # 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 0.694564 1.503894 0.581522 2 6 0 1.413812 0.725214 -0.231206 3 1 0 2.079415 1.184283 -0.984732 4 6 0 1.414485 -0.723949 -0.231325 5 6 0 0.695946 -1.503431 0.581259 6 1 0 2.080528 -1.182275 -0.984915 7 6 0 -2.010600 0.662550 -0.363910 8 6 0 -2.010177 -0.664191 -0.363562 9 1 0 -1.544266 1.256102 -1.161857 10 1 0 -2.470920 1.256146 0.437341 11 1 0 -2.470123 -1.257658 0.438000 12 1 0 -1.543461 -1.257866 -1.161194 13 1 0 0.744855 -2.598715 0.527096 14 1 0 0.012060 -1.106857 1.343393 15 1 0 0.011064 1.106559 1.343604 16 1 0 0.742455 2.599232 0.527538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335734 0.000000 3 H 2.114973 1.105248 0.000000 4 C 2.478365 1.449164 2.156642 0.000000 5 C 3.007326 2.478365 3.404427 1.335734 0.000000 6 H 3.404427 2.156642 2.366558 1.105248 2.114973 7 C 2.986572 3.427555 4.169633 3.697454 3.593078 8 C 3.592965 3.697521 4.530725 3.427735 2.986655 9 H 2.848356 3.146137 3.628718 3.679770 3.958792 10 H 3.178436 3.977434 4.767914 4.411832 4.202977 11 H 4.202620 4.411866 5.355887 3.977816 3.178823 12 H 3.958930 3.680074 4.372694 3.146294 2.848049 13 H 4.103279 3.474339 4.286928 2.130342 1.097713 14 H 2.803977 2.792984 3.865676 2.143165 1.098098 15 H 1.098097 2.143164 3.115327 2.792983 2.803976 16 H 1.097713 2.130342 2.465057 3.474339 4.103279 6 7 8 9 10 6 H 0.000000 7 C 4.530602 0.000000 8 C 4.169935 1.326741 0.000000 9 H 4.372200 1.098403 2.131167 0.000000 10 H 5.355781 1.098296 2.131062 1.848275 0.000000 11 H 4.768521 2.131061 1.098296 3.120215 2.513805 12 H 3.629061 2.131168 1.098404 2.513968 3.120216 13 H 2.465057 4.361453 3.482220 4.790851 5.020878 14 H 3.115328 3.183841 2.683112 3.779155 3.545406 15 H 3.865675 2.683259 3.183612 2.952754 2.646495 16 H 4.286928 3.482058 4.361304 3.144384 3.483933 11 12 13 14 15 11 H 0.000000 12 H 1.848275 0.000000 13 H 3.484602 3.143976 0.000000 14 H 2.646452 2.952186 1.851748 0.000000 15 H 3.544846 3.779030 3.864478 2.213417 0.000000 16 H 5.020386 4.791078 5.197948 3.864479 1.851748 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): 4.1203989 2.4608335 1.7540683 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 134.7502410974 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) = 0.785251169726E-01 A.U. after 10 cycles Convg = 0.5608D-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=3.68D-04 Max=2.93D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.87D-05 Max=2.62D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.91D-06 Max=2.50D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.13D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.11D-08 Max=3.54D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.31D-09 Max=3.62D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.15 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000381567 -0.000032537 -0.000343944 2 6 0.001040785 0.000041271 0.000316058 3 1 0.000118192 -0.000013607 0.000111733 4 6 0.001040798 -0.000040444 0.000316086 5 6 0.000381351 0.000032952 -0.000344083 6 1 0.000118172 0.000013698 0.000111769 7 6 -0.001356695 0.000041956 0.000050717 8 6 -0.001356519 -0.000043149 0.000050904 9 1 -0.000062924 -0.000024000 0.000092989 10 1 -0.000166645 -0.000023297 -0.000083712 11 1 -0.000166642 0.000023114 -0.000083683 12 1 -0.000062925 0.000023983 0.000093017 13 1 0.000040823 0.000002877 -0.000018031 14 1 0.000004913 -0.000017622 -0.000125923 15 1 0.000004905 0.000017641 -0.000125876 16 1 0.000040845 -0.000002836 -0.000018023 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356695 RMS 0.000375713 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: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24987 NET REACTION COORDINATE UP TO THIS POINT = 7.24403 # 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 0.699261 1.504089 0.577030 2 6 0 1.427648 0.725233 -0.227271 3 1 0 2.102653 1.184168 -0.972497 4 6 0 1.428321 -0.723956 -0.227390 5 6 0 0.700639 -1.503621 0.576766 6 1 0 2.103768 -1.182142 -0.972678 7 6 0 -2.028206 0.662514 -0.363114 8 6 0 -2.027781 -0.664170 -0.362763 9 1 0 -1.549130 1.256080 -1.153531 10 1 0 -2.501235 1.256089 0.430752 11 1 0 -2.500433 -1.257627 0.431415 12 1 0 -1.548320 -1.257848 -1.152863 13 1 0 0.751204 -2.598891 0.523794 14 1 0 0.006629 -1.107251 1.329850 15 1 0 0.005636 1.106951 1.330064 16 1 0 0.748807 2.599414 0.524238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335689 0.000000 3 H 2.114922 1.105268 0.000000 4 C 2.478468 1.449189 2.156582 0.000000 5 C 3.007710 2.478468 3.404419 1.335689 0.000000 6 H 3.404419 2.156582 2.366310 1.105268 2.114922 7 C 3.005195 3.459091 4.208025 3.726701 3.608616 8 C 3.608506 3.726766 4.566029 3.459269 3.005274 9 H 2.848089 3.162429 3.656975 3.693710 3.958704 10 H 3.213421 4.018821 4.813530 4.449173 4.229577 11 H 4.229222 4.449205 5.396456 4.019196 3.213799 12 H 3.958844 3.694010 4.396087 3.162583 2.847778 13 H 4.103654 3.474403 4.286822 2.130292 1.097716 14 H 2.804563 2.793191 3.865841 2.143156 1.098132 15 H 1.098132 2.143156 3.115322 2.793191 2.804563 16 H 1.097716 2.130292 2.464962 3.474403 4.103654 6 7 8 9 10 6 H 0.000000 7 C 4.565910 0.000000 8 C 4.208324 1.326684 0.000000 9 H 4.395599 1.098451 2.131145 0.000000 10 H 5.396354 1.098322 2.131013 1.848366 0.000000 11 H 4.814129 2.131013 1.098322 3.120217 2.513717 12 H 3.657314 2.131146 1.098451 2.513928 3.120218 13 H 2.464962 4.375898 3.500270 4.792260 5.044590 14 H 3.115323 3.184140 2.683297 3.764691 3.561339 15 H 3.865840 2.683448 3.183916 2.933902 2.667473 16 H 4.286822 3.500111 4.375751 3.146421 3.517959 11 12 13 14 15 11 H 0.000000 12 H 1.848366 0.000000 13 H 3.518617 3.146011 0.000000 14 H 2.667426 2.933327 1.851785 0.000000 15 H 3.560785 3.764569 3.865127 2.214202 0.000000 16 H 5.044100 4.792487 5.198306 3.865128 1.851785 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): 4.1316518 2.4254561 1.7338379 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 134.5555707326 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) = 0.783186038587E-01 A.U. after 10 cycles Convg = 0.5598D-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=6.06D-08 Max=3.53D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.25D-09 Max=3.61D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.18 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346325 -0.000039163 -0.000361771 2 6 0.000998836 0.000045446 0.000315021 3 1 0.000111154 -0.000014340 0.000114106 4 6 0.000998817 -0.000044657 0.000315031 5 6 0.000346101 0.000039555 -0.000361895 6 1 0.000111129 0.000014420 0.000114130 7 6 -0.001281963 0.000053108 0.000069095 8 6 -0.001281738 -0.000054242 0.000069268 9 1 -0.000058474 -0.000030441 0.000111277 10 1 -0.000158383 -0.000029752 -0.000099103 11 1 -0.000158381 0.000029556 -0.000099075 12 1 -0.000058476 0.000030445 0.000111302 13 1 0.000036479 0.000003106 -0.000019807 14 1 0.000006039 -0.000017752 -0.000128907 15 1 0.000006030 0.000017778 -0.000128875 16 1 0.000036505 -0.000003069 -0.000019798 ------------------------------------------------------------------- Cartesian Forces: Max 0.001281963 RMS 0.000359332 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: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24986 NET REACTION COORDINATE UP TO THIS POINT = 7.49390 # 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 0.703628 1.504264 0.572179 2 6 0 1.441460 0.725250 -0.223243 3 1 0 2.126035 1.184064 -0.959791 4 6 0 1.442132 -0.723962 -0.223362 5 6 0 0.705004 -1.503791 0.571913 6 1 0 2.127149 -1.182019 -0.959971 7 6 0 -2.045460 0.662481 -0.362045 8 6 0 -2.045032 -0.664152 -0.361692 9 1 0 -1.552151 1.256052 -1.143736 10 1 0 -2.532701 1.256042 0.423232 11 1 0 -2.531893 -1.257608 0.423899 12 1 0 -1.551336 -1.257822 -1.143064 13 1 0 0.757105 -2.599048 0.520102 14 1 0 0.000797 -1.107612 1.315627 15 1 0 -0.000193 1.107309 1.315843 16 1 0 0.754713 2.599578 0.520548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335648 0.000000 3 H 2.114877 1.105286 0.000000 4 C 2.478561 1.449212 2.156528 0.000000 5 C 3.008056 2.478561 3.404411 1.335648 0.000000 6 H 3.404411 2.156528 2.366083 1.105286 2.114877 7 C 3.023054 3.490246 4.246259 3.755630 3.623543 8 C 3.623434 3.755694 4.601242 3.490420 3.023130 9 H 2.845085 3.176596 3.683486 3.705843 3.956632 10 H 3.249249 4.061234 4.860221 4.487515 4.256938 11 H 4.256586 4.487545 5.438075 4.061601 3.249618 12 H 3.956771 3.706140 4.418082 3.176745 2.844770 13 H 4.103991 3.474459 4.286723 2.130247 1.097719 14 H 2.805100 2.793387 3.865998 2.143157 1.098169 15 H 1.098168 2.143156 3.115325 2.793387 2.805099 16 H 1.097719 2.130247 2.464875 3.474459 4.103992 6 7 8 9 10 6 H 0.000000 7 C 4.601126 0.000000 8 C 4.246554 1.326633 0.000000 9 H 4.417602 1.098508 2.131128 0.000000 10 H 5.437976 1.098352 2.130979 1.848476 0.000000 11 H 4.860811 2.130978 1.098352 3.120234 2.513650 12 H 3.683818 2.131129 1.098509 2.513874 3.120235 13 H 2.464875 4.389775 3.517579 4.791954 5.068918 14 H 3.115326 3.183549 2.682438 3.747936 3.577966 15 H 3.865998 2.682592 3.183327 2.912083 2.689326 16 H 4.286723 3.517425 4.389630 3.145873 3.552695 11 12 13 14 15 11 H 0.000000 12 H 1.848477 0.000000 13 H 3.553341 3.145459 0.000000 14 H 2.689275 2.911502 1.851822 0.000000 15 H 3.577416 3.747815 3.865720 2.214922 0.000000 16 H 5.068432 4.792180 5.198627 3.865721 1.851821 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): 4.1437608 2.3915638 1.7141991 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 134.3698505442 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) = 0.781194134162E-01 A.U. after 10 cycles Convg = 0.6731D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.67D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.02D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.72D-03 Max=3.42D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.64D-04 Max=2.90D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.82D-05 Max=2.60D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.87D-06 Max=2.48D-05 LinEq1: Iter= 6 NonCon= 45 RMS=5.11D-07 Max=2.96D-06 LinEq1: Iter= 7 NonCon= 7 RMS=6.01D-08 Max=3.51D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.19D-09 Max=3.60D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.21 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315110 -0.000045258 -0.000378028 2 6 0.000958037 0.000049383 0.000313675 3 1 0.000104194 -0.000015010 0.000116110 4 6 0.000957986 -0.000048630 0.000313663 5 6 0.000314883 0.000045631 -0.000378131 6 1 0.000104165 0.000015078 0.000116119 7 6 -0.001212312 0.000067249 0.000086105 8 6 -0.001212039 -0.000068327 0.000086262 9 1 -0.000056470 -0.000038633 0.000133164 10 1 -0.000148565 -0.000037932 -0.000118306 11 1 -0.000148568 0.000037723 -0.000118281 12 1 -0.000056477 0.000038660 0.000133183 13 1 0.000032593 0.000003313 -0.000021437 14 1 0.000007425 -0.000017822 -0.000131344 15 1 0.000007416 0.000017856 -0.000131331 16 1 0.000032623 -0.000003281 -0.000021425 ------------------------------------------------------------------- Cartesian Forces: Max 0.001212312 RMS 0.000344470 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 Met Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24986 NET REACTION COORDINATE UP TO THIS POINT = 7.74376 # OF POINTS ALONG THE PATH = 56 # 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 0.707680 1.504421 0.566987 2 6 0 1.455199 0.725266 -0.219137 3 1 0 2.149454 1.183970 -0.946663 4 6 0 1.455870 -0.723967 -0.219256 5 6 0 0.709053 -1.503944 0.566720 6 1 0 2.150565 -1.181908 -0.946843 7 6 0 -2.062328 0.662451 -0.360710 8 6 0 -2.061897 -0.664138 -0.360355 9 1 0 -1.553178 1.256017 -1.132280 10 1 0 -2.565394 1.256004 0.414581 11 1 0 -2.564581 -1.257602 0.415252 12 1 0 -1.552357 -1.257786 -1.131605 13 1 0 0.762573 -2.599188 0.516036 14 1 0 -0.005364 -1.107940 1.300782 15 1 0 -0.006353 1.107634 1.300999 16 1 0 0.760185 2.599723 0.516484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335612 0.000000 3 H 2.114837 1.105302 0.000000 4 C 2.478645 1.449233 2.156479 0.000000 5 C 3.008365 2.478645 3.404403 1.335612 0.000000 6 H 3.404403 2.156479 2.365878 1.105302 2.114837 7 C 3.040144 3.520935 4.284206 3.784162 3.637849 8 C 3.637742 3.784224 4.636241 3.521104 3.040215 9 H 2.839136 3.188394 3.707981 3.715954 3.952426 10 H 3.286024 4.104687 4.907949 4.526875 4.285145 11 H 4.284797 4.526902 5.480712 4.105045 3.286382 12 H 3.952565 3.716246 4.438443 3.188538 2.838817 13 H 4.104293 3.474508 4.286632 2.130204 1.097722 14 H 2.805586 2.793571 3.866147 2.143165 1.098207 15 H 1.098206 2.143164 3.115335 2.793570 2.805586 16 H 1.097722 2.130204 2.464796 3.474508 4.104293 6 7 8 9 10 6 H 0.000000 7 C 4.636127 0.000000 8 C 4.284494 1.326589 0.000000 9 H 4.437969 1.098578 2.131116 0.000000 10 H 5.480617 1.098389 2.130958 1.848611 0.000000 11 H 4.908526 2.130957 1.098388 3.120268 2.513606 12 H 3.708305 2.131117 1.098579 2.513802 3.120269 13 H 2.464796 4.403071 3.534135 4.789807 5.093934 14 H 3.115336 3.182128 2.680609 3.728781 3.595460 15 H 3.866147 2.680763 3.181907 2.887132 2.712276 16 H 4.286632 3.533988 4.402929 3.142549 3.588237 11 12 13 14 15 11 H 0.000000 12 H 1.848612 0.000000 13 H 3.588866 3.142130 0.000000 14 H 2.712223 2.886546 1.851857 0.000000 15 H 3.594915 3.728659 3.866257 2.215574 0.000000 16 H 5.093454 4.790033 5.198911 3.866258 1.851857 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): 4.1567234 2.3591535 1.6951703 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 134.1934232737 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) = 0.779266542186E-01 A.U. after 10 cycles Convg = 0.6250D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.01D-02 Max=2.73D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.70D-03 Max=3.40D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.63D-04 Max=2.89D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.80D-05 Max=2.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.85D-06 Max=2.48D-05 LinEq1: Iter= 6 NonCon= 44 RMS=5.10D-07 Max=2.95D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.96D-08 Max=3.50D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.13D-09 Max=3.58D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.25 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 0.000287868 -0.000050682 -0.000392431 2 6 0.000918378 0.000052929 0.000311809 3 1 0.000097395 -0.000015572 0.000117575 4 6 0.000918295 -0.000052207 0.000311771 5 6 0.000287649 0.000051034 -0.000392504 6 1 0.000097363 0.000015627 0.000117565 7 6 -0.001147619 0.000084902 0.000101673 8 6 -0.001147319 -0.000085927 0.000101802 9 1 -0.000057687 -0.000048877 0.000159036 10 1 -0.000136434 -0.000048143 -0.000141760 11 1 -0.000136443 0.000047919 -0.000141738 12 1 -0.000057700 0.000048927 0.000159048 13 1 0.000029134 0.000003487 -0.000022933 14 1 0.000008981 -0.000017772 -0.000132992 15 1 0.000008974 0.000017815 -0.000133001 16 1 0.000029167 -0.000003458 -0.000022920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147619 RMS 0.000331167 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: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24986 NET REACTION COORDINATE UP TO THIS POINT = 7.99362 # 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 0.711440 1.504560 0.561485 2 6 0 1.468811 0.725281 -0.214971 3 1 0 2.172785 1.183886 -0.933182 4 6 0 1.469480 -0.723971 -0.215091 5 6 0 0.712811 -1.504078 0.561217 6 1 0 2.173892 -1.181807 -0.933365 7 6 0 -2.078783 0.662425 -0.359121 8 6 0 -2.078349 -0.664126 -0.358765 9 1 0 -1.552108 1.255972 -1.118973 10 1 0 -2.599360 1.255977 0.404585 11 1 0 -2.598540 -1.257608 0.405258 12 1 0 -1.551282 -1.257737 -1.118296 13 1 0 0.767624 -2.599311 0.511617 14 1 0 -0.011759 -1.108233 1.285405 15 1 0 -0.012749 1.107925 1.285621 16 1 0 0.765243 2.599851 0.512066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335579 0.000000 3 H 2.114803 1.105317 0.000000 4 C 2.478719 1.449252 2.156435 0.000000 5 C 3.008639 2.478719 3.404396 1.335579 0.000000 6 H 3.404395 2.156435 2.365693 1.105317 2.114803 7 C 3.056477 3.551078 4.321725 3.812218 3.651542 8 C 3.651436 3.812279 4.670894 3.551241 3.056544 9 H 2.830086 3.197625 3.730221 3.723865 3.945982 10 H 3.323824 4.149157 4.956631 4.567237 4.314269 11 H 4.313925 4.567261 5.524297 4.149504 3.324171 12 H 3.946119 3.724153 4.456957 3.197762 2.829764 13 H 4.104559 3.474551 4.286549 2.130165 1.097724 14 H 2.806023 2.793741 3.866286 2.143178 1.098245 15 H 1.098245 2.143178 3.115352 2.793740 2.806022 16 H 1.097724 2.130165 2.464727 3.474551 4.104559 6 7 8 9 10 6 H 0.000000 7 C 4.670780 0.000000 8 C 4.322003 1.326551 0.000000 9 H 4.456489 1.098663 2.131108 0.000000 10 H 5.524204 1.098431 2.130951 1.848774 0.000000 11 H 4.957192 2.130950 1.098431 3.120318 2.513586 12 H 3.730534 2.131109 1.098663 2.513709 3.120319 13 H 2.464727 4.415783 3.549939 4.785728 5.119696 14 H 3.115352 3.179982 2.677933 3.707179 3.614002 15 H 3.866286 2.678086 3.179760 2.858954 2.736549 16 H 4.286549 3.549799 4.415643 3.136306 3.624652 11 12 13 14 15 11 H 0.000000 12 H 1.848774 0.000000 13 H 3.625264 3.135883 0.000000 14 H 2.736496 2.858367 1.851891 0.000000 15 H 3.613461 3.707055 3.866738 2.216158 0.000000 16 H 5.119222 4.785954 5.199163 3.866739 1.851891 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): 4.1705162 2.3282072 1.6767648 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 134.0265092370 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) = 0.777394696076E-01 A.U. after 10 cycles Convg = 0.6746D-08 -V/T = 1.0037 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.27D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.99D-02 Max=2.71D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.69D-03 Max=3.38D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.61D-04 Max=2.88D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.78D-05 Max=2.59D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.83D-06 Max=2.47D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.08D-07 Max=2.94D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.90D-08 Max=3.48D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.06D-09 Max=3.56D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.29 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 0.000264850 -0.000055215 -0.000404323 2 6 0.000879824 0.000055863 0.000309087 3 1 0.000090855 -0.000015962 0.000118250 4 6 0.000879708 -0.000055170 0.000309016 5 6 0.000264649 0.000055546 -0.000404354 6 1 0.000090822 0.000016003 0.000118217 7 6 -0.001088051 0.000106410 0.000115485 8 6 -0.001087728 -0.000107387 0.000115583 9 1 -0.000062998 -0.000061366 0.000188917 10 1 -0.000121171 -0.000060584 -0.000169599 11 1 -0.000121192 0.000060350 -0.000169589 12 1 -0.000063021 0.000061435 0.000188915 13 1 0.000026100 0.000003608 -0.000024286 14 1 0.000010612 -0.000017527 -0.000133506 15 1 0.000010607 0.000017580 -0.000133544 16 1 0.000026135 -0.000003583 -0.000024270 ------------------------------------------------------------------- Cartesian Forces: Max 0.001088051 RMS 0.000319509 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 Met Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24986 NET REACTION COORDINATE UP TO THIS POINT = 8.24347 # OF POINTS ALONG THE PATH = 58 # 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 0.714946 1.504682 0.555719 2 6 0 1.482241 0.725296 -0.210770 3 1 0 2.195890 1.183812 -0.919446 4 6 0 1.482908 -0.723975 -0.210891 5 6 0 0.716314 -1.504196 0.555452 6 1 0 2.196989 -1.181716 -0.919633 7 6 0 -2.094814 0.662401 -0.357303 8 6 0 -2.094377 -0.664116 -0.356946 9 1 0 -1.548925 1.255916 -1.103643 10 1 0 -2.634591 1.255961 0.393021 11 1 0 -2.633764 -1.257629 0.393696 12 1 0 -1.548093 -1.257673 -1.102965 13 1 0 0.772289 -2.599418 0.506876 14 1 0 -0.018254 -1.108490 1.269632 15 1 0 -0.019248 1.108181 1.269843 16 1 0 0.769914 2.599963 0.507329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335549 0.000000 3 H 2.114773 1.105330 0.000000 4 C 2.478784 1.449271 2.156397 0.000000 5 C 3.008878 2.478784 3.404387 1.335549 0.000000 6 H 3.404387 2.156397 2.365529 1.105330 2.114773 7 C 3.072100 3.580608 4.358671 3.839735 3.664656 8 C 3.664551 3.839796 4.705065 3.580765 3.072164 9 H 2.817886 3.204177 3.750036 3.729475 3.937274 10 H 3.362696 4.194577 5.006128 4.608541 4.344354 11 H 4.344015 4.608564 5.568710 4.194913 3.363032 12 H 3.937408 3.729759 4.473470 3.204308 2.817563 13 H 4.104791 3.474589 4.286475 2.130130 1.097727 14 H 2.806408 2.793895 3.866413 2.143196 1.098284 15 H 1.098283 2.143195 3.115372 2.793894 2.806407 16 H 1.097727 2.130130 2.464666 3.474589 4.104791 6 7 8 9 10 6 H 0.000000 7 C 4.704950 0.000000 8 C 4.358938 1.326517 0.000000 9 H 4.473006 1.098762 2.131102 0.000000 10 H 5.568617 1.098480 2.130957 1.848965 0.000000 11 H 5.006672 2.130957 1.098480 3.120385 2.513590 12 H 3.750335 2.131103 1.098763 2.513590 3.120386 13 H 2.464666 4.427928 3.565018 4.779687 5.146235 14 H 3.115372 3.177275 2.674605 3.683179 3.633772 15 H 3.866412 2.674753 3.177050 2.827574 2.762368 16 H 4.286475 3.564885 4.427792 3.127092 3.661975 11 12 13 14 15 11 H 0.000000 12 H 1.848966 0.000000 13 H 3.662567 3.126665 0.000000 14 H 2.762317 2.826991 1.851923 0.000000 15 H 3.633233 3.683050 3.867162 2.216672 0.000000 16 H 5.145770 4.779912 5.199382 3.867162 1.851923 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): 4.1850841 2.2986769 1.6589835 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 133.8690647672 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) = 0.775570798519E-01 A.U. after 10 cycles Convg = 0.7382D-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=2.69D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.67D-03 Max=3.36D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.60D-04 Max=2.86D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.76D-05 Max=2.58D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.82D-06 Max=2.46D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.06D-07 Max=2.92D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.84D-08 Max=3.46D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.00D-09 Max=3.55D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000246575 -0.000058573 -0.000412625 2 6 0.000842305 0.000057912 0.000305030 3 1 0.000084687 -0.000016108 0.000117819 4 6 0.000842158 -0.000057240 0.000304923 5 6 0.000246403 0.000058878 -0.000412603 6 1 0.000084656 0.000016133 0.000117757 7 6 -0.001034016 0.000131743 0.000126983 8 6 -0.001033689 -0.000132668 0.000127048 9 1 -0.000073259 -0.000076059 0.000222192 10 1 -0.000102011 -0.000075260 -0.000201405 11 1 -0.000102046 0.000075012 -0.000201409 12 1 -0.000073294 0.000076143 0.000222170 13 1 0.000023523 0.000003660 -0.000025448 14 1 0.000012224 -0.000017002 -0.000132464 15 1 0.000012224 0.000017066 -0.000132536 16 1 0.000023560 -0.000003638 -0.000025431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001034016 RMS 0.000309587 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: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24985 NET REACTION COORDINATE UP TO THIS POINT = 8.49333 # 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 0.718258 1.504787 0.549757 2 6 0 1.495442 0.725310 -0.206562 3 1 0 2.218615 1.183749 -0.905582 4 6 0 1.496104 -0.723979 -0.206686 5 6 0 0.719625 -1.504296 0.549491 6 1 0 2.219704 -1.181637 -0.905777 7 6 0 -2.110435 0.662379 -0.355295 8 6 0 -2.109994 -0.664108 -0.354939 9 1 0 -1.543736 1.255846 -1.086172 10 1 0 -2.671012 1.255957 0.379684 11 1 0 -2.670178 -1.257663 0.380359 12 1 0 -1.542898 -1.257592 -1.085495 13 1 0 0.776614 -2.599509 0.501863 14 1 0 -0.024679 -1.108712 1.253646 15 1 0 -0.025679 1.108401 1.253849 16 1 0 0.774246 2.600060 0.502318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335521 0.000000 3 H 2.114746 1.105339 0.000000 4 C 2.478840 1.449290 2.156364 0.000000 5 C 3.009083 2.478841 3.404378 1.335521 0.000000 6 H 3.404378 2.156364 2.365386 1.105339 2.114746 7 C 3.087114 3.609491 4.394919 3.866678 3.677275 8 C 3.677171 3.866738 4.738633 3.609641 3.087175 9 H 2.802651 3.208081 3.767373 3.732805 3.926395 10 H 3.402644 4.240826 5.056241 4.650681 4.375414 11 H 4.375080 4.650704 5.613772 4.241150 3.402969 12 H 3.926527 3.733086 4.487928 3.208206 2.802329 13 H 4.104990 3.474623 4.286410 2.130099 1.097729 14 H 2.806740 2.794031 3.866524 2.143215 1.098321 15 H 1.098321 2.143214 3.115393 2.794030 2.806739 16 H 1.097729 2.130099 2.464614 3.474623 4.104990 6 7 8 9 10 6 H 0.000000 7 C 4.738515 0.000000 8 C 4.395173 1.326487 0.000000 9 H 4.487465 1.098878 2.131097 0.000000 10 H 5.613678 1.098534 2.130977 1.849185 0.000000 11 H 5.056765 2.130977 1.098534 3.120467 2.513621 12 H 3.767658 2.131097 1.098878 2.513438 3.120468 13 H 2.464614 4.439558 3.579440 4.771754 5.173555 14 H 3.115394 3.174245 2.670910 3.656968 3.654935 15 H 3.866523 2.671047 3.174013 2.793195 2.789933 16 H 4.286410 3.579314 4.439428 3.115004 3.700196 11 12 13 14 15 11 H 0.000000 12 H 1.849186 0.000000 13 H 3.700769 3.114576 0.000000 14 H 2.789890 2.792622 1.851951 0.000000 15 H 3.654398 3.656831 3.867526 2.217113 0.000000 16 H 5.173100 4.771979 5.199569 3.867526 1.851951 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): 4.2003291 2.2704639 1.6418054 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 133.7206037990 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) = 0.773788597362E-01 A.U. after 10 cycles Convg = 0.7348D-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=2.67D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=3.33D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.58D-04 Max=2.85D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.75D-05 Max=2.58D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.80D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.04D-07 Max=2.89D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.81D-08 Max=3.44D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.98D-09 Max=3.53D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.38 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 0.000233791 -0.000060455 -0.000415860 2 6 0.000805719 0.000058781 0.000299059 3 1 0.000078993 -0.000015934 0.000115931 4 6 0.000805537 -0.000058124 0.000298902 5 6 0.000233660 0.000060736 -0.000415768 6 1 0.000078967 0.000015944 0.000115836 7 6 -0.000986158 0.000160192 0.000135357 8 6 -0.000985847 -0.000161072 0.000135379 9 1 -0.000089045 -0.000092516 0.000257281 10 1 -0.000078473 -0.000091798 -0.000235865 11 1 -0.000078524 0.000091547 -0.000235892 12 1 -0.000089093 0.000092607 0.000257229 13 1 0.000021463 0.000003626 -0.000026338 14 1 0.000013752 -0.000016126 -0.000129409 15 1 0.000013758 0.000016201 -0.000129522 16 1 0.000021499 -0.000003607 -0.000026319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000986158 RMS 0.000301424 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 Met Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24986 NET REACTION COORDINATE UP TO THIS POINT = 8.74319 # OF POINTS ALONG THE PATH = 60 # 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 0.721463 1.504874 0.543687 2 6 0 1.508376 0.725324 -0.202381 3 1 0 2.240811 1.183695 -0.891746 4 6 0 1.509035 -0.723984 -0.202507 5 6 0 0.722829 -1.504378 0.543423 6 1 0 2.241887 -1.181568 -0.891952 7 6 0 -2.125698 0.662358 -0.353155 8 6 0 -2.125255 -0.664101 -0.352800 9 1 0 -1.536813 1.255759 -1.066529 10 1 0 -2.708469 1.255964 0.364416 11 1 0 -2.707630 -1.257712 0.365089 12 1 0 -1.535971 -1.257491 -1.065856 13 1 0 0.780673 -2.599585 0.496642 14 1 0 -0.030821 -1.108894 1.237678 15 1 0 -0.031830 1.108583 1.237870 16 1 0 0.778313 2.600141 0.497100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335495 0.000000 3 H 2.114721 1.105346 0.000000 4 C 2.478887 1.449308 2.156336 0.000000 5 C 3.009253 2.478887 3.404368 1.335495 0.000000 6 H 3.404368 2.156336 2.365264 1.105346 2.114721 7 C 3.101690 3.637746 4.430381 3.893061 3.689540 8 C 3.689437 3.893123 4.771514 3.637889 3.101751 9 H 2.784720 3.209563 3.782352 3.734047 3.913603 10 H 3.443621 4.287729 5.106716 4.693500 4.407419 11 H 4.407092 4.693524 5.659256 4.288041 3.443937 12 H 3.913732 3.734327 4.500422 3.209683 2.784405 13 H 4.105156 3.474652 4.286355 2.130071 1.097730 14 H 2.807016 2.794146 3.866617 2.143232 1.098356 15 H 1.098356 2.143232 3.115414 2.794146 2.807015 16 H 1.097730 2.130071 2.464571 3.474652 4.105156 6 7 8 9 10 6 H 0.000000 7 C 4.771390 0.000000 8 C 4.430619 1.326460 0.000000 9 H 4.499957 1.099006 2.131089 0.000000 10 H 5.659156 1.098590 2.131007 1.849428 0.000000 11 H 5.107217 2.131007 1.098590 3.120558 2.513677 12 H 3.782621 2.131089 1.099006 2.513251 3.120559 13 H 2.464571 4.450777 3.593336 4.762135 5.201621 14 H 3.115414 3.171214 2.667230 3.628908 3.677628 15 H 3.866616 2.667350 3.170972 2.756245 2.819404 16 H 4.286355 3.593218 4.450653 3.100340 3.739260 11 12 13 14 15 11 H 0.000000 12 H 1.849429 0.000000 13 H 3.739811 3.099912 0.000000 14 H 2.819374 2.755690 1.851976 0.000000 15 H 3.677092 3.628760 3.867828 2.217477 0.000000 16 H 5.201179 4.762359 5.199727 3.867828 1.851976 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): 4.2161021 2.2433998 1.6251772 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 133.5800092826 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) = 0.772044453450E-01 A.U. after 10 cycles Convg = 0.8832D-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=2.65D-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=3.73D-05 Max=2.57D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.79D-06 Max=2.44D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.01D-07 Max=2.88D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.83D-08 Max=3.43D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.02D-09 Max=3.51D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227367 -0.000060619 -0.000412243 2 6 0.000769911 0.000058214 0.000290533 3 1 0.000073840 -0.000015384 0.000112261 4 6 0.000769697 -0.000057566 0.000290321 5 6 0.000227289 0.000060872 -0.000412067 6 1 0.000073819 0.000015379 0.000112125 7 6 -0.000945249 0.000190151 0.000139588 8 6 -0.000944978 -0.000190990 0.000139562 9 1 -0.000110312 -0.000109751 0.000291440 10 1 -0.000050672 -0.000109320 -0.000270552 11 1 -0.000050735 0.000109076 -0.000270611 12 1 -0.000110370 0.000109836 0.000291351 13 1 0.000019998 0.000003498 -0.000026828 14 1 0.000015174 -0.000014851 -0.000123957 15 1 0.000015187 0.000014937 -0.000124116 16 1 0.000020034 -0.000003482 -0.000026807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945249 RMS 0.000294864 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 Met Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24986 NET REACTION COORDINATE UP TO THIS POINT = 8.99305 # OF POINTS ALONG THE PATH = 61 # 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 0.724678 1.504944 0.537619 2 6 0 1.521032 0.725339 -0.198260 3 1 0 2.262343 1.183652 -0.878116 4 6 0 1.521686 -0.723988 -0.198389 5 6 0 0.726045 -1.504444 0.537359 6 1 0 2.263402 -1.181511 -0.878337 7 6 0 -2.140706 0.662339 -0.350958 8 6 0 -2.140262 -0.664096 -0.350605 9 1 0 -1.528617 1.255656 -1.044812 10 1 0 -2.746726 1.255982 0.347142 11 1 0 -2.745884 -1.257775 0.347809 12 1 0 -1.527773 -1.257371 -1.044144 13 1 0 0.784572 -2.599646 0.491301 14 1 0 -0.036434 -1.109035 1.222000 15 1 0 -0.037457 1.108724 1.222174 16 1 0 0.782220 2.600207 0.491761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335470 0.000000 3 H 2.114698 1.105350 0.000000 4 C 2.478924 1.449327 2.156315 0.000000 5 C 3.009388 2.478925 3.404356 1.335470 0.000000 6 H 3.404356 2.156315 2.365164 1.105350 2.114697 7 C 3.116085 3.665462 4.465032 3.918966 3.701664 8 C 3.701561 3.919031 4.803683 3.665599 3.116148 9 H 2.764701 3.209087 3.795306 3.733599 3.899347 10 H 3.485529 4.335067 5.157253 4.736795 4.440301 11 H 4.439982 4.736823 5.704892 4.335367 3.485837 12 H 3.899474 3.733881 4.511224 3.209205 2.764397 13 H 4.105288 3.474678 4.286310 2.130047 1.097732 14 H 2.807233 2.794238 3.866688 2.143246 1.098388 15 H 1.098388 2.143246 3.115431 2.794237 2.807233 16 H 1.097732 2.130047 2.464539 3.474678 4.105288 6 7 8 9 10 6 H 0.000000 7 C 4.803548 0.000000 8 C 4.465251 1.326434 0.000000 9 H 4.510754 1.099142 2.131074 0.000000 10 H 5.704783 1.098643 2.131044 1.849682 0.000000 11 H 5.157731 2.131044 1.098642 3.120651 2.513757 12 H 3.795557 2.131075 1.099142 2.513027 3.120652 13 H 2.464539 4.461748 3.606911 4.751193 5.230365 14 H 3.115431 3.168584 2.664047 3.599556 3.701941 15 H 3.866688 2.664143 3.168329 2.717419 2.850877 16 H 4.286310 3.606800 4.461631 3.083640 3.779062 11 12 13 14 15 11 H 0.000000 12 H 1.849683 0.000000 13 H 3.779593 3.083218 0.000000 14 H 2.850868 2.716892 1.851997 0.000000 15 H 3.701406 3.599395 3.868064 2.217760 0.000000 16 H 5.229938 4.751418 5.199853 3.868064 1.851997 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): 4.2321992 2.2172336 1.6090058 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 133.4453860054 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) = 0.770338422272E-01 A.U. after 10 cycles Convg = 0.8086D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.94D-02 Max=2.63D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.63D-03 Max=3.28D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.56D-04 Max=2.83D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.72D-05 Max=2.57D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.79D-06 Max=2.43D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.98D-07 Max=2.92D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.86D-08 Max=3.40D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.06D-09 Max=3.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.48 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 0.000228033 -0.000058947 -0.000399970 2 6 0.000734713 0.000056055 0.000278866 3 1 0.000069228 -0.000014437 0.000106588 4 6 0.000734471 -0.000055409 0.000278594 5 6 0.000228010 0.000059175 -0.000399702 6 1 0.000069219 0.000014416 0.000106411 7 6 -0.000912008 0.000219020 0.000138589 8 6 -0.000911797 -0.000219825 0.000138512 9 1 -0.000135993 -0.000126191 0.000320862 10 1 -0.000019642 -0.000126375 -0.000301924 11 1 -0.000019716 0.000126151 -0.000302020 12 1 -0.000136056 0.000126256 0.000320731 13 1 0.000019213 0.000003282 -0.000026761 14 1 0.000016526 -0.000013190 -0.000115917 15 1 0.000016552 0.000013286 -0.000116121 16 1 0.000019247 -0.000003268 -0.000026738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912008 RMS 0.000289460 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: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24987 NET REACTION COORDINATE UP TO THIS POINT = 9.24292 # 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 0.728050 1.504995 0.531680 2 6 0 1.533421 0.725353 -0.194233 3 1 0 2.283105 1.183620 -0.864878 4 6 0 1.534069 -0.723993 -0.194367 5 6 0 0.729417 -1.504491 0.531424 6 1 0 2.284143 -1.181465 -0.865119 7 6 0 -2.155615 0.662320 -0.348796 8 6 0 -2.155170 -0.664090 -0.348448 9 1 0 -1.519788 1.255537 -1.021275 10 1 0 -2.785471 1.256009 0.327907 11 1 0 -2.784627 -1.257847 0.328567 12 1 0 -1.518945 -1.257233 -1.020617 13 1 0 0.788449 -2.599691 0.485949 14 1 0 -0.041257 -1.109132 1.206901 15 1 0 -0.042297 1.108823 1.207053 16 1 0 0.786106 2.600256 0.486412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335445 0.000000 3 H 2.114675 1.105351 0.000000 4 C 2.478951 1.449346 2.156299 0.000000 5 C 3.009486 2.478952 3.404342 1.335445 0.000000 6 H 3.404342 2.156299 2.365085 1.105350 2.114675 7 C 3.130633 3.692811 4.498926 3.944551 3.713929 8 C 3.713828 3.944621 4.835186 3.692941 3.130702 9 H 2.743479 3.207363 3.806788 3.732072 3.884270 10 H 3.528222 4.382585 5.207537 4.780335 4.473949 11 H 4.473640 4.780370 5.750390 4.382876 3.528526 12 H 3.884394 3.732357 4.520797 3.207480 2.743192 13 H 4.105385 3.474700 4.286277 2.130028 1.097732 14 H 2.807387 2.794302 3.866735 2.143254 1.098415 15 H 1.098415 2.143254 3.115443 2.794302 2.807387 16 H 1.097732 2.130028 2.464518 3.474700 4.105385 6 7 8 9 10 6 H 0.000000 7 C 4.835038 0.000000 8 C 4.499126 1.326410 0.000000 9 H 4.520317 1.099277 2.131050 0.000000 10 H 5.750268 1.098687 2.131083 1.849931 0.000000 11 H 5.207990 2.131083 1.098687 3.120735 2.513855 12 H 3.807020 2.131050 1.099278 2.512770 3.120735 13 H 2.464518 4.472698 3.620451 4.739458 5.259687 14 H 3.115443 3.166820 2.661917 3.569662 3.727900 15 H 3.866735 2.661982 3.166550 2.677676 2.884366 16 H 4.286277 3.620344 4.472589 3.065703 3.819462 11 12 13 14 15 11 H 0.000000 12 H 1.849932 0.000000 13 H 3.819973 3.065290 0.000000 14 H 2.884384 2.677188 1.852012 0.000000 15 H 3.727363 3.569485 3.868230 2.217955 0.000000 16 H 5.259278 4.739685 5.199948 3.868229 1.852012 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): 4.2483644 2.1916350 1.5931583 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 133.3140328917 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) = 0.768674793243E-01 A.U. after 10 cycles Convg = 0.9255D-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=3.71D-05 Max=2.56D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.78D-06 Max=2.42D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.95D-07 Max=2.95D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.88D-08 Max=3.39D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.09D-09 Max=3.47D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.53 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235963 -0.000055512 -0.000377726 2 6 0.000699990 0.000052291 0.000263676 3 1 0.000065112 -0.000013116 0.000098879 4 6 0.000699722 -0.000051649 0.000263347 5 6 0.000235997 0.000055722 -0.000377365 6 1 0.000065112 0.000013084 0.000098667 7 6 -0.000886709 0.000243416 0.000131471 8 6 -0.000886576 -0.000244195 0.000131343 9 1 -0.000163719 -0.000139827 0.000341271 10 1 0.000012410 -0.000141034 -0.000325762 11 1 0.000012332 0.000140846 -0.000325901 12 1 -0.000163780 0.000139859 0.000341100 13 1 0.000019160 0.000002996 -0.000025976 14 1 0.000017880 -0.000011227 -0.000105417 15 1 0.000017914 0.000011330 -0.000105655 16 1 0.000019193 -0.000002982 -0.000025953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886709 RMS 0.000284449 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: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24987 NET REACTION COORDINATE UP TO THIS POINT = 9.49279 # 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 0.731740 1.505028 0.526006 2 6 0 1.545579 0.725367 -0.190335 3 1 0 2.303026 1.183599 -0.852221 4 6 0 1.546221 -0.723998 -0.190474 5 6 0 0.733110 -1.504518 0.525757 6 1 0 2.304041 -1.181431 -0.852486 7 6 0 -2.170620 0.662301 -0.346774 8 6 0 -2.170175 -0.664085 -0.346431 9 1 0 -1.511099 1.255409 -0.996344 10 1 0 -2.824342 1.256038 0.306908 11 1 0 -2.823498 -1.257923 0.307557 12 1 0 -1.510257 -1.257085 -0.995698 13 1 0 0.792474 -2.599718 0.480716 14 1 0 -0.045028 -1.109183 1.192672 15 1 0 -0.046088 1.108875 1.192797 16 1 0 0.790139 2.600289 0.481181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335421 0.000000 3 H 2.114655 1.105349 0.000000 4 C 2.478967 1.449365 2.156290 0.000000 5 C 3.009547 2.478967 3.404325 1.335421 0.000000 6 H 3.404325 2.156290 2.365030 1.105349 2.114654 7 C 3.145732 3.720024 4.532188 3.970032 3.726669 8 C 3.726568 3.970109 4.866136 3.720149 3.145807 9 H 2.722165 3.205288 3.817522 3.730238 3.869168 10 H 3.571515 4.430019 5.257254 4.823873 4.508218 11 H 4.507920 4.823916 5.795460 4.430300 3.571818 12 H 3.869290 3.730530 4.529751 3.205405 2.721901 13 H 4.105446 3.474718 4.286255 2.130014 1.097732 14 H 2.807474 2.794335 3.866755 2.143253 1.098438 15 H 1.098438 2.143254 3.115448 2.794335 2.807475 16 H 1.097732 2.130013 2.464508 3.474718 4.105446 6 7 8 9 10 6 H 0.000000 7 C 4.865972 0.000000 8 C 4.532366 1.326386 0.000000 9 H 4.529257 1.099402 2.131015 0.000000 10 H 5.795322 1.098716 2.131117 1.850155 0.000000 11 H 5.257681 2.131117 1.098716 3.120799 2.513962 12 H 3.817735 2.131015 1.099403 2.512494 3.120799 13 H 2.464508 4.483908 3.634300 4.727595 5.289463 14 H 3.115448 3.166416 2.661429 3.540120 3.755454 15 H 3.866754 2.661454 3.166126 2.638193 2.919785 16 H 4.286254 3.634198 4.483808 3.047536 3.860291 11 12 13 14 15 11 H 0.000000 12 H 1.850156 0.000000 13 H 3.860784 3.047135 0.000000 14 H 2.919837 2.637752 1.852023 0.000000 15 H 3.754915 3.539924 3.868321 2.218057 0.000000 16 H 5.289076 4.727825 5.200008 3.868320 1.852023 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): 4.2642996 2.1662253 1.5774759 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 133.1826288772 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) = 0.767061407255E-01 A.U. after 10 cycles Convg = 0.9327D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.66D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.91D-02 Max=2.59D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.62D-03 Max=3.22D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.54D-04 Max=2.81D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.71D-05 Max=2.56D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.78D-06 Max=2.40D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.96D-07 Max=2.98D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.91D-08 Max=3.37D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=3.45D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.59 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 0.000250287 -0.000050567 -0.000345355 2 6 0.000665686 0.000047074 0.000244954 3 1 0.000061422 -0.000011493 0.000089360 4 6 0.000665401 -0.000046438 0.000244579 5 6 0.000250363 0.000050767 -0.000344919 6 1 0.000061431 0.000011454 0.000089121 7 6 -0.000868691 0.000259851 0.000117943 8 6 -0.000868635 -0.000260614 0.000117775 9 1 -0.000189931 -0.000148647 0.000349087 10 1 0.000042245 -0.000151236 -0.000338170 11 1 0.000042171 0.000151092 -0.000338347 12 1 -0.000189983 0.000148638 0.000348887 13 1 0.000019820 0.000002668 -0.000024368 14 1 0.000019261 -0.000009111 -0.000092969 15 1 0.000019302 0.000009216 -0.000093232 16 1 0.000019850 -0.000002654 -0.000024345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868691 RMS 0.000278881 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: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24986 NET REACTION COORDINATE UP TO THIS POINT = 9.74265 # 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 0.735910 1.505040 0.520735 2 6 0 1.557552 0.725381 -0.186598 3 1 0 2.322063 1.183589 -0.840322 4 6 0 1.558187 -0.724003 -0.186743 5 6 0 0.737283 -1.504525 0.520493 6 1 0 2.323053 -1.181410 -0.840614 7 6 0 -2.185921 0.662282 -0.344996 8 6 0 -2.185478 -0.664080 -0.344661 9 1 0 -1.503341 1.255279 -0.970579 10 1 0 -2.862952 1.256065 0.284486 11 1 0 -2.862111 -1.257998 0.285121 12 1 0 -1.502503 -1.256936 -0.969948 13 1 0 0.796824 -2.599727 0.475750 14 1 0 -0.047525 -1.109183 1.179572 15 1 0 -0.048607 1.108878 1.179666 16 1 0 0.794497 2.600303 0.476218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335396 0.000000 3 H 2.114636 1.105345 0.000000 4 C 2.478971 1.449384 2.156288 0.000000 5 C 3.009565 2.478971 3.404306 1.335396 0.000000 6 H 3.404306 2.156288 2.364999 1.105344 2.114635 7 C 3.161776 3.747354 4.564979 3.995645 3.740220 8 C 3.740120 3.995730 4.896681 3.747473 3.161861 9 H 2.701970 3.203823 3.828292 3.728929 3.854894 10 H 3.615192 4.477097 5.306112 4.867155 4.542934 11 H 4.542648 4.867210 5.839831 4.477370 3.615496 12 H 3.855015 3.729229 4.538752 3.203943 2.701732 13 H 4.105466 3.474731 4.286244 2.130003 1.097732 14 H 2.807490 2.794336 3.866745 2.143243 1.098455 15 H 1.098455 2.143244 3.115447 2.794337 2.807491 16 H 1.097732 2.130003 2.464511 3.474731 4.105465 6 7 8 9 10 6 H 0.000000 7 C 4.896497 0.000000 8 C 4.565134 1.326362 0.000000 9 H 4.538241 1.099508 2.130968 0.000000 10 H 5.839673 1.098725 2.131139 1.850333 0.000000 11 H 5.306512 2.131139 1.098725 3.120834 2.514063 12 H 3.828486 2.130968 1.099508 2.512216 3.120834 13 H 2.464511 4.495675 3.648826 4.716323 5.319556 14 H 3.115446 3.167828 2.663128 3.511871 3.784470 15 H 3.866745 2.663110 3.167517 2.600238 2.956949 16 H 4.286244 3.648727 4.495585 3.030243 3.901367 11 12 13 14 15 11 H 0.000000 12 H 1.850334 0.000000 13 H 3.901843 3.029858 0.000000 14 H 2.957040 2.599852 1.852029 0.000000 15 H 3.783928 3.511656 3.868333 2.218061 0.000000 16 H 5.319190 4.716556 5.200031 3.868332 1.852029 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): 4.2796880 2.1406392 1.5618024 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 133.0477034091 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) = 0.765507408267E-01 A.U. after 10 cycles Convg = 0.9102D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.90D-02 Max=2.57D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.66D-03 Max=3.20D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.53D-04 Max=2.79D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.70D-05 Max=2.55D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.39D-05 LinEq1: Iter= 6 NonCon= 43 RMS=4.98D-07 Max=3.01D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.93D-08 Max=3.35D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.14D-09 Max=3.43D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268751 -0.000044538 -0.000304486 2 6 0.000631860 0.000040732 0.000223223 3 1 0.000058104 -0.000009684 0.000078551 4 6 0.000631569 -0.000040109 0.000222820 5 6 0.000268846 0.000044741 -0.000304008 6 1 0.000058118 0.000009642 0.000078297 7 6 -0.000855898 0.000265810 0.000098758 8 6 -0.000855900 -0.000266566 0.000098561 9 1 -0.000210657 -0.000151301 0.000342864 10 1 0.000066283 -0.000155392 -0.000336976 11 1 0.000066221 0.000155294 -0.000337179 12 1 -0.000210697 0.000151253 0.000342652 13 1 0.000021053 0.000002326 -0.000021958 14 1 0.000020612 -0.000007028 -0.000079455 15 1 0.000020655 0.000007131 -0.000079726 16 1 0.000021080 -0.000002310 -0.000021937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000855900 RMS 0.000271926 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: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24985 NET REACTION COORDINATE UP TO THIS POINT = 9.99250 # 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 0.740686 1.505030 0.515985 2 6 0 1.569378 0.725395 -0.183054 3 1 0 2.340196 1.183592 -0.829328 4 6 0 1.570006 -0.724008 -0.183207 5 6 0 0.742062 -1.504508 0.515752 6 1 0 2.341159 -1.181401 -0.829650 7 6 0 -2.201683 0.662262 -0.343552 8 6 0 -2.201242 -0.664074 -0.343225 9 1 0 -1.497183 1.255159 -0.944589 10 1 0 -2.900947 1.256084 0.261080 11 1 0 -2.900109 -1.258064 0.261700 12 1 0 -1.496349 -1.256797 -0.943973 13 1 0 0.801656 -2.599715 0.471199 14 1 0 -0.048596 -1.109132 1.167799 15 1 0 -0.049703 1.108831 1.167860 16 1 0 0.799337 2.600297 0.471670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335371 0.000000 3 H 2.114620 1.105339 0.000000 4 C 2.478961 1.449403 2.156294 0.000000 5 C 3.009538 2.478961 3.404285 1.335371 0.000000 6 H 3.404285 2.156294 2.364994 1.105339 2.114620 7 C 3.179087 3.775002 4.597437 4.021579 3.754854 8 C 3.754756 4.021672 4.926948 3.775117 3.179183 9 H 2.683984 3.203807 3.839776 3.728868 3.842209 10 H 3.659022 4.523570 5.353860 4.909947 4.577908 11 H 4.577634 4.910013 5.883266 4.523836 3.659328 12 H 3.842329 3.729177 4.548375 3.203929 2.683773 13 H 4.105441 3.474737 4.286244 2.129996 1.097731 14 H 2.807431 2.794304 3.866708 2.143225 1.098466 15 H 1.098467 2.143225 3.115439 2.794305 2.807433 16 H 1.097731 2.129996 2.464526 3.474737 4.105441 6 7 8 9 10 6 H 0.000000 7 C 4.926743 0.000000 8 C 4.597569 1.326336 0.000000 9 H 4.547846 1.099587 2.130914 0.000000 10 H 5.883086 1.098715 2.131145 1.850457 0.000000 11 H 5.354233 2.131146 1.098715 3.120837 2.514148 12 H 3.839950 2.130913 1.099588 2.511956 3.120837 13 H 2.464526 4.508255 3.664340 4.706290 5.349823 14 H 3.115439 3.171404 2.667424 3.485751 3.814747 15 H 3.866708 2.667360 3.171071 2.564966 2.995584 16 H 4.286244 3.664244 4.508175 3.014828 3.942506 11 12 13 14 15 11 H 0.000000 12 H 1.850458 0.000000 13 H 3.942966 3.014460 0.000000 14 H 2.995717 2.564640 1.852031 0.000000 15 H 3.814202 3.485516 3.868263 2.217963 0.000000 16 H 5.349480 4.706526 5.200012 3.868262 1.852031 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): 4.2942348 2.1146099 1.5460240 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 132.9063609882 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) = 0.764020212226E-01 A.U. after 10 cycles Convg = 0.8273D-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=2.54D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.69D-03 Max=3.18D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.52D-04 Max=2.78D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.69D-05 Max=2.55D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.40D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.00D-07 Max=3.04D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.95D-08 Max=3.33D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.42D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.70 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288012 -0.000037976 -0.000258618 2 6 0.000598605 0.000033771 0.000199595 3 1 0.000055100 -0.000007830 0.000067216 4 6 0.000598313 -0.000033173 0.000199184 5 6 0.000288105 0.000038191 -0.000258135 6 1 0.000055116 0.000007789 0.000066965 7 6 -0.000844982 0.000261058 0.000075899 8 6 -0.000845001 -0.000261811 0.000075698 9 1 -0.000223084 -0.000147848 0.000324391 10 1 0.000082059 -0.000153171 -0.000323080 11 1 0.000082013 0.000153112 -0.000323291 12 1 -0.000223112 0.000147772 0.000324188 13 1 0.000022581 0.000001993 -0.000018952 14 1 0.000021811 -0.000005151 -0.000065933 15 1 0.000021853 0.000005248 -0.000066196 16 1 0.000022608 -0.000001974 -0.000018931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845001 RMS 0.000263239 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: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24983 NET REACTION COORDINATE UP TO THIS POINT = 10.24233 # 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 0.746131 1.504996 0.511838 2 6 0 1.581071 0.725409 -0.179734 3 1 0 2.357419 1.183608 -0.819341 4 6 0 1.581692 -0.724013 -0.179893 5 6 0 0.747509 -1.504468 0.511613 6 1 0 2.358355 -1.181406 -0.819695 7 6 0 -2.217984 0.662242 -0.342498 8 6 0 -2.217544 -0.664069 -0.342178 9 1 0 -1.493019 1.255054 -0.918879 10 1 0 -2.938060 1.256091 0.237116 11 1 0 -2.937225 -1.258117 0.237722 12 1 0 -1.492187 -1.256676 -0.918278 13 1 0 0.807070 -2.599680 0.467179 14 1 0 -0.048197 -1.109031 1.157463 15 1 0 -0.049327 1.108735 1.157490 16 1 0 0.804760 2.600268 0.467652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335347 0.000000 3 H 2.114610 1.105333 0.000000 4 C 2.478938 1.449422 2.156308 0.000000 5 C 3.009464 2.478938 3.404262 1.335347 0.000000 6 H 3.404262 2.156308 2.365015 1.105333 2.114610 7 C 3.197827 3.803064 4.629634 4.047923 3.770714 8 C 3.770617 4.048025 4.957003 3.803173 3.197932 9 H 2.668935 3.205758 3.852386 3.730503 3.831610 10 H 3.702795 4.569237 5.400319 4.952057 4.612966 11 H 4.612705 4.952135 5.925594 4.569495 3.703104 12 H 3.831727 3.730821 4.558974 3.205882 2.668751 13 H 4.105371 3.474735 4.286255 2.129992 1.097730 14 H 2.807299 2.794240 3.866644 2.143199 1.098473 15 H 1.098473 2.143199 3.115428 2.794241 2.807300 16 H 1.097730 2.129992 2.464554 3.474735 4.105370 6 7 8 9 10 6 H 0.000000 7 C 4.956777 0.000000 8 C 4.629742 1.326311 0.000000 9 H 4.558427 1.099643 2.130857 0.000000 10 H 5.925391 1.098690 2.131136 1.850532 0.000000 11 H 5.400666 2.131136 1.098690 3.120815 2.514209 12 H 3.852540 2.130857 1.099644 2.511730 3.120814 13 H 2.464555 4.521799 3.681024 4.697929 5.380139 14 H 3.115427 3.177305 2.674506 3.462312 3.846057 15 H 3.866645 2.674396 3.176949 2.533173 3.035388 16 H 4.286255 3.680933 4.521730 3.001975 3.983548 11 12 13 14 15 11 H 0.000000 12 H 1.850533 0.000000 13 H 3.983992 3.001622 0.000000 14 H 3.035562 2.532906 1.852028 0.000000 15 H 3.845507 3.462056 3.868112 2.217767 0.000000 16 H 5.379819 4.698168 5.199949 3.868110 1.852029 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): 4.3077212 2.0880377 1.5300998 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 132.7569873077 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) = 0.762603304755E-01 A.U. after 10 cycles Convg = 0.7250D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.87D-02 Max=2.52D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.71D-03 Max=3.16D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.51D-04 Max=2.76D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.69D-05 Max=2.54D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.43D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.02D-07 Max=3.06D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.97D-08 Max=3.32D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.16D-09 Max=3.40D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.76 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000304676 -0.000031478 -0.000212227 2 6 0.000565922 0.000026835 0.000175544 3 1 0.000052307 -0.000006079 0.000056204 4 6 0.000565637 -0.000026271 0.000175144 5 6 0.000304747 0.000031712 -0.000211775 6 1 0.000052318 0.000006044 0.000055967 7 6 -0.000832225 0.000248332 0.000052187 8 6 -0.000832217 -0.000249079 0.000052008 9 1 -0.000227170 -0.000140048 0.000298517 10 1 0.000089756 -0.000146027 -0.000300699 11 1 0.000089723 0.000145989 -0.000300897 12 1 -0.000227193 0.000139962 0.000298341 13 1 0.000024068 0.000001683 -0.000015700 14 1 0.000022759 -0.000003591 -0.000053346 15 1 0.000022795 0.000003679 -0.000053589 16 1 0.000024096 -0.000001661 -0.000015679 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832225 RMS 0.000253128 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: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24982 NET REACTION COORDINATE UP TO THIS POINT = 10.49215 # 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 0.752234 1.504939 0.508321 2 6 0 1.592622 0.725422 -0.176656 3 1 0 2.373743 1.183636 -0.810404 4 6 0 1.593236 -0.724018 -0.176823 5 6 0 0.753615 -1.504404 0.508104 6 1 0 2.374652 -1.181424 -0.810789 7 6 0 -2.234807 0.662222 -0.341846 8 6 0 -2.234367 -0.664063 -0.341534 9 1 0 -1.490907 1.254967 -0.893723 10 1 0 -2.974166 1.256087 0.212884 11 1 0 -2.973333 -1.258157 0.213476 12 1 0 -1.490076 -1.256574 -0.893135 13 1 0 0.813085 -2.599623 0.463749 14 1 0 -0.046386 -1.108885 1.148578 15 1 0 -0.047538 1.108595 1.148572 16 1 0 0.810784 2.600218 0.464226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335324 0.000000 3 H 2.114606 1.105326 0.000000 4 C 2.478901 1.449440 2.156330 0.000000 5 C 3.009343 2.478901 3.404238 1.335324 0.000000 6 H 3.404238 2.156330 2.365060 1.105326 2.114606 7 C 3.217976 3.831513 4.661560 4.074654 3.787789 8 C 3.787692 4.074764 4.986834 3.831615 3.218088 9 H 2.657046 3.209790 3.866205 3.733934 3.823234 10 H 3.746367 4.613989 5.445410 4.993380 4.647990 11 H 4.647740 4.993469 5.966733 4.614238 3.746676 12 H 3.823348 3.734257 4.570620 3.209912 2.656885 13 H 4.105255 3.474726 4.286276 2.129991 1.097729 14 H 2.807098 2.794150 3.866560 2.143168 1.098473 15 H 1.098474 2.143169 3.115416 2.794151 2.807100 16 H 1.097729 2.129991 2.464594 3.474725 4.105254 6 7 8 9 10 6 H 0.000000 7 C 4.986587 0.000000 8 C 4.661644 1.326285 0.000000 9 H 4.570058 1.099683 2.130804 0.000000 10 H 5.966509 1.098659 2.131116 1.850578 0.000000 11 H 5.445728 2.131117 1.098660 3.120780 2.514244 12 H 3.866336 2.130803 1.099683 2.511542 3.120780 13 H 2.464595 4.536327 3.698897 4.691372 5.410425 14 H 3.115415 3.185494 2.684318 3.441719 3.878210 15 H 3.866561 2.684164 3.185115 2.505136 3.076104 16 H 4.286276 3.698811 4.536268 2.991907 4.024389 11 12 13 14 15 11 H 0.000000 12 H 1.850579 0.000000 13 H 4.024815 2.991566 0.000000 14 H 3.076316 2.504925 1.852021 0.000000 15 H 3.877654 3.441440 3.867885 2.217481 0.000000 16 H 5.410127 4.691613 5.199841 3.867884 1.852021 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): 4.3200433 2.0609970 1.5140634 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 132.5995233348 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) = 0.761256175653E-01 A.U. after 10 cycles Convg = 0.6666D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.86D-02 Max=2.50D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.74D-03 Max=3.15D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.50D-04 Max=2.75D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.68D-05 Max=2.53D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.77D-06 Max=2.45D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.03D-07 Max=3.07D-06 LinEq1: Iter= 7 NonCon= 7 RMS=5.99D-08 Max=3.31D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.16D-09 Max=3.39D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.81 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000316495 -0.000025545 -0.000169190 2 6 0.000533691 0.000020531 0.000152434 3 1 0.000049573 -0.000004547 0.000046176 4 6 0.000533407 -0.000020010 0.000152052 5 6 0.000316539 0.000025798 -0.000168791 6 1 0.000049577 0.000004519 0.000045961 7 6 -0.000814916 0.000232454 0.000030328 8 6 -0.000814844 -0.000233188 0.000030187 9 1 -0.000225797 -0.000130741 0.000271245 10 1 0.000092372 -0.000136755 -0.000275741 11 1 0.000092346 0.000136721 -0.000275910 12 1 -0.000225823 0.000130661 0.000271103 13 1 0.000025229 0.000001405 -0.000012574 14 1 0.000023432 -0.000002371 -0.000042257 15 1 0.000023460 0.000002450 -0.000042474 16 1 0.000025259 -0.000001382 -0.000012551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814916 RMS 0.000242339 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: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24982 NET REACTION COORDINATE UP TO THIS POINT = 10.74197 # 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 0.758929 1.504862 0.505415 2 6 0 1.604006 0.725434 -0.173831 3 1 0 2.389191 1.183675 -0.802507 4 6 0 1.604613 -0.724022 -0.174005 5 6 0 0.760311 -1.504320 0.505206 6 1 0 2.390075 -1.181454 -0.802924 7 6 0 -2.252065 0.662202 -0.341570 8 6 0 -2.251625 -0.664059 -0.341264 9 1 0 -1.490631 1.254895 -0.869117 10 1 0 -3.009282 1.256072 0.188464 11 1 0 -3.008448 -1.258187 0.189044 12 1 0 -1.489799 -1.256489 -0.868540 13 1 0 0.819655 -2.599547 0.460906 14 1 0 -0.043289 -1.108703 1.141089 15 1 0 -0.044462 1.108420 1.141050 16 1 0 0.817363 2.600149 0.461388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335304 0.000000 3 H 2.114610 1.105320 0.000000 4 C 2.478854 1.449456 2.156359 0.000000 5 C 3.009182 2.478854 3.404215 1.335304 0.000000 6 H 3.404215 2.156359 2.365129 1.105320 2.114610 7 C 3.239375 3.860236 4.693150 4.101666 3.805951 8 C 3.805854 4.101782 5.016377 3.860330 3.239493 9 H 2.648083 3.215670 3.881047 3.738961 3.816906 10 H 3.789692 4.657817 5.489150 5.033903 4.682939 11 H 4.682698 5.034000 6.006693 4.658054 3.789998 12 H 3.817013 3.739287 4.583156 3.215787 2.647941 13 H 4.105099 3.474708 4.286306 2.129992 1.097727 14 H 2.806841 2.794039 3.866461 2.143136 1.098469 15 H 1.098470 2.143137 3.115404 2.794040 2.806843 16 H 1.097728 2.129992 2.464644 3.474708 4.105099 6 7 8 9 10 6 H 0.000000 7 C 5.016112 0.000000 8 C 4.693209 1.326261 0.000000 9 H 4.582582 1.099715 2.130757 0.000000 10 H 6.006449 1.098633 2.131093 1.850616 0.000000 11 H 5.489438 2.131093 1.098633 3.120746 2.514259 12 H 3.881153 2.130757 1.099716 2.511385 3.120745 13 H 2.464645 4.551751 3.717842 4.686481 5.440659 14 H 3.115403 3.195790 2.696632 3.423788 3.911108 15 H 3.866461 2.696439 3.195388 2.480651 3.117591 16 H 4.286306 3.717764 4.551702 2.984424 4.065001 11 12 13 14 15 11 H 0.000000 12 H 1.850617 0.000000 13 H 4.065405 2.984092 0.000000 14 H 3.117835 2.480491 1.852008 0.000000 15 H 3.910543 3.423484 3.867597 2.217123 0.000000 16 H 5.440381 4.686722 5.199696 3.867595 1.852009 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): 4.3312067 2.0336769 1.4979955 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 132.4351319816 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) = 0.759975916478E-01 A.U. after 10 cycles Convg = 0.7058D-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=3.84D-02 Max=2.48D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.49D-04 Max=2.73D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.67D-05 Max=2.53D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.47D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.04D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.00D-08 Max=3.30D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.38D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.87 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322874 -0.000020418 -0.000131568 2 6 0.000501756 0.000015210 0.000131052 3 1 0.000046775 -0.000003283 0.000037428 4 6 0.000501475 -0.000014734 0.000130688 5 6 0.000322893 0.000020683 -0.000131229 6 1 0.000046771 0.000003263 0.000037234 7 6 -0.000792157 0.000218165 0.000011968 8 6 -0.000792002 -0.000218875 0.000011880 9 1 -0.000223058 -0.000122589 0.000247290 10 1 0.000094078 -0.000128216 -0.000253213 11 1 0.000094052 0.000128175 -0.000253346 12 1 -0.000223091 0.000122524 0.000247185 13 1 0.000025935 0.000001163 -0.000009812 14 1 0.000023858 -0.000001445 -0.000032788 15 1 0.000023877 0.000001515 -0.000032979 16 1 0.000025966 -0.000001139 -0.000009788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000792157 RMS 0.000231620 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: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24984 NET REACTION COORDINATE UP TO THIS POINT = 10.99180 # 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 0.766129 1.504770 0.503079 2 6 0 1.615192 0.725446 -0.171264 3 1 0 2.403787 1.183723 -0.795620 4 6 0 1.615792 -0.724025 -0.171445 5 6 0 0.767512 -1.504220 0.502876 6 1 0 2.404646 -1.181493 -0.796068 7 6 0 -2.269645 0.662182 -0.341625 8 6 0 -2.269203 -0.664055 -0.341323 9 1 0 -1.491842 1.254834 -0.844847 10 1 0 -3.043513 1.256052 0.163748 11 1 0 -3.042675 -1.258211 0.164321 12 1 0 -1.491004 -1.256416 -0.844277 13 1 0 0.826696 -2.599455 0.458607 14 1 0 -0.039049 -1.108495 1.134916 15 1 0 -0.040242 1.108219 1.134846 16 1 0 0.824414 2.600065 0.459094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335287 0.000000 3 H 2.114619 1.105315 0.000000 4 C 2.478798 1.449472 2.156394 0.000000 5 C 3.008991 2.478798 3.404192 1.335287 0.000000 6 H 3.404193 2.156394 2.365216 1.105314 2.114619 7 C 3.261809 3.889085 4.724308 4.128820 3.825023 8 C 3.824925 4.128942 5.045543 3.889170 3.261930 9 H 2.641553 3.222984 3.896589 3.745229 3.812272 10 H 3.832803 4.700778 5.531609 5.073676 4.717841 11 H 4.717606 5.073780 6.045534 4.701001 3.833101 12 H 3.812370 3.745555 4.596308 3.223092 2.641424 13 H 4.104913 3.474685 4.286343 2.129995 1.097726 14 H 2.806543 2.793915 3.866352 2.143104 1.098460 15 H 1.098461 2.143105 3.115394 2.793916 2.806545 16 H 1.097726 2.129994 2.464701 3.474685 4.104913 6 7 8 9 10 6 H 0.000000 7 C 5.045260 0.000000 8 C 4.724340 1.326237 0.000000 9 H 4.595724 1.099748 2.130718 0.000000 10 H 6.045271 1.098615 2.131071 1.850662 0.000000 11 H 5.531865 2.131072 1.098615 3.120720 2.514263 12 H 3.896668 2.130718 1.099749 2.511249 3.120720 13 H 2.464702 4.567929 3.737680 4.682964 5.470868 14 H 3.115393 3.207963 2.711161 3.408136 3.944750 15 H 3.866353 2.710932 3.207537 2.459232 3.159829 16 H 4.286344 3.737612 4.567889 2.979086 4.105418 11 12 13 14 15 11 H 0.000000 12 H 1.850663 0.000000 13 H 4.105797 2.978757 0.000000 14 H 3.160101 2.459117 1.851991 0.000000 15 H 3.944175 3.407805 3.867264 2.216715 0.000000 16 H 5.470609 4.683202 5.199521 3.867263 1.851992 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): 4.3412798 2.0063015 1.4819902 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 132.2655443277 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) = 0.758758908200E-01 A.U. after 10 cycles Convg = 0.6988D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.83D-02 Max=2.46D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.78D-03 Max=3.14D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.48D-04 Max=2.72D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.67D-05 Max=2.52D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.49D-05 LinEq1: Iter= 6 NonCon= 43 RMS=5.04D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.29D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.15D-09 Max=3.37D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324474 -0.000016096 -0.000099537 2 6 0.000470063 0.000010911 0.000111534 3 1 0.000043855 -0.000002277 0.000029901 4 6 0.000469784 -0.000010479 0.000111182 5 6 0.000324475 0.000016367 -0.000099250 6 1 0.000043839 0.000002263 0.000029724 7 6 -0.000764571 0.000208425 -0.000002535 8 6 -0.000764325 -0.000209102 -0.000002566 9 1 -0.000222269 -0.000117172 0.000228851 10 1 0.000098204 -0.000122254 -0.000235677 11 1 0.000098170 0.000122201 -0.000235775 12 1 -0.000222313 0.000117127 0.000228779 13 1 0.000026193 0.000000953 -0.000007489 14 1 0.000024094 -0.000000743 -0.000024755 15 1 0.000024103 0.000000805 -0.000024926 16 1 0.000026226 -0.000000928 -0.000007461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764571 RMS 0.000221467 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: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24985 NET REACTION COORDINATE UP TO THIS POINT = 11.24165 # 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 0.773751 1.504668 0.501269 2 6 0 1.626147 0.725458 -0.168959 3 1 0 2.417542 1.183777 -0.789722 4 6 0 1.626739 -0.724028 -0.169148 5 6 0 0.775135 -1.504110 0.501072 6 1 0 2.418374 -1.181539 -0.790202 7 6 0 -2.287433 0.662164 -0.341964 8 6 0 -2.286987 -0.664052 -0.341664 9 1 0 -1.494180 1.254778 -0.820592 10 1 0 -3.076991 1.256030 0.138517 11 1 0 -3.076145 -1.258232 0.139085 12 1 0 -1.493334 -1.256347 -0.820025 13 1 0 0.834125 -2.599354 0.456799 14 1 0 -0.033781 -1.108272 1.130000 15 1 0 -0.034994 1.108005 1.129899 16 1 0 0.831855 2.599972 0.457293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335272 0.000000 3 H 2.114633 1.105309 0.000000 4 C 2.478737 1.449486 2.156432 0.000000 5 C 3.008778 2.478737 3.404171 1.335272 0.000000 6 H 3.404172 2.156433 2.365316 1.105309 2.114633 7 C 3.285073 3.917913 4.754930 4.155976 3.844838 8 C 3.844737 4.156102 5.074231 3.917986 3.285194 9 H 2.636906 3.231291 3.912487 3.752358 3.808943 10 H 3.875774 4.742948 5.572857 5.112765 4.752757 11 H 4.752525 5.112873 6.083312 4.743153 3.876061 12 H 3.809028 3.752679 4.609780 3.231387 2.636785 13 H 4.104707 3.474658 4.286386 2.129999 1.097725 14 H 2.806220 2.793783 3.866239 2.143072 1.098446 15 H 1.098447 2.143073 3.115384 2.793784 2.806221 16 H 1.097725 2.129998 2.464763 3.474658 4.104707 6 7 8 9 10 6 H 0.000000 7 C 5.073931 0.000000 8 C 4.754934 1.326215 0.000000 9 H 4.609190 1.099785 2.130686 0.000000 10 H 6.083033 1.098608 2.131055 1.850725 0.000000 11 H 5.573078 2.131055 1.098608 3.120707 2.514263 12 H 3.912537 2.130685 1.099786 2.511125 3.120707 13 H 2.464763 4.584719 3.758229 4.680498 5.501102 14 H 3.115383 3.221811 2.727648 3.394345 3.979207 15 H 3.866240 2.727386 3.221359 2.440323 3.202888 16 H 4.286386 3.758174 4.584687 2.975394 4.145705 11 12 13 14 15 11 H 0.000000 12 H 1.850726 0.000000 13 H 4.146054 2.975065 0.000000 14 H 3.203182 2.440249 1.851969 0.000000 15 H 3.978616 3.393983 3.866904 2.216278 0.000000 16 H 5.500859 4.680730 5.199327 3.866903 1.851969 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): 4.3503389 1.9790740 1.4661331 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 132.0925000838 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) = 0.757601658649E-01 A.U. after 10 cycles Convg = 0.6787D-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=2.44D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.79D-03 Max=3.15D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.48D-04 Max=2.70D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.66D-05 Max=2.52D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.76D-06 Max=2.51D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.04D-07 Max=3.10D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.28D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.14D-09 Max=3.36D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 49.98 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 0.000322478 -0.000012447 -0.000072146 2 6 0.000438644 0.000007491 0.000093574 3 1 0.000040812 -0.000001481 0.000023373 4 6 0.000438364 -0.000007099 0.000093231 5 6 0.000322468 0.000012713 -0.000071908 6 1 0.000040790 0.000001472 0.000023211 7 6 -0.000733480 0.000204251 -0.000013692 8 6 -0.000733143 -0.000204888 -0.000013666 9 1 -0.000225239 -0.000114984 0.000216013 10 1 0.000106500 -0.000119533 -0.000223475 11 1 0.000106453 0.000119467 -0.000223541 12 1 -0.000225297 0.000114959 0.000215969 13 1 0.000026104 0.000000773 -0.000005537 14 1 0.000024204 -0.000000203 -0.000017873 15 1 0.000024204 0.000000258 -0.000018025 16 1 0.000026138 -0.000000747 -0.000005507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000733480 RMS 0.000212152 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC 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: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24986 NET REACTION COORDINATE UP TO THIS POINT = 11.49151 # 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 0.781733 1.504560 0.499959 2 6 0 1.636834 0.725468 -0.166928 3 1 0 2.430441 1.183835 -0.784816 4 6 0 1.637419 -0.724031 -0.167125 5 6 0 0.783118 -1.503995 0.499767 6 1 0 2.431247 -1.181589 -0.785328 7 6 0 -2.305334 0.662146 -0.342548 8 6 0 -2.304882 -0.664049 -0.342249 9 1 0 -1.497351 1.254724 -0.796020 10 1 0 -3.109816 1.256009 0.112513 11 1 0 -3.108960 -1.258255 0.113080 12 1 0 -1.496494 -1.256280 -0.795453 13 1 0 0.841875 -2.599248 0.455441 14 1 0 -0.027566 -1.108044 1.126314 15 1 0 -0.028798 1.107785 1.126182 16 1 0 0.839617 2.599873 0.455943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335260 0.000000 3 H 2.114650 1.105304 0.000000 4 C 2.478673 1.449500 2.156474 0.000000 5 C 3.008555 2.478673 3.404153 1.335260 0.000000 6 H 3.404153 2.156474 2.365425 1.105304 2.114650 7 C 3.308997 3.946586 4.784905 4.183008 3.865254 8 C 3.865149 4.183135 5.102335 3.946644 3.309115 9 H 2.633667 3.240213 3.928447 3.760021 3.806590 10 H 3.918679 4.784375 5.612919 5.151213 4.787747 11 H 4.787517 5.151322 6.120047 4.784561 3.918952 12 H 3.806658 3.760334 4.623320 3.240292 2.633550 13 H 4.104490 3.474628 4.286432 2.130004 1.097724 14 H 2.805885 2.793648 3.866125 2.143041 1.098429 15 H 1.098430 2.143042 3.115374 2.793649 2.805886 16 H 1.097724 2.130004 2.464826 3.474628 4.104490 6 7 8 9 10 6 H 0.000000 7 C 5.102020 0.000000 8 C 4.784881 1.326195 0.000000 9 H 4.622728 1.099828 2.130658 0.000000 10 H 6.119754 1.098611 2.131045 1.850805 0.000000 11 H 5.613101 2.131045 1.098611 3.120706 2.514264 12 H 3.928464 2.130657 1.099829 2.511004 3.120706 13 H 2.464826 4.602000 3.779337 4.678807 5.531408 14 H 3.115373 3.237183 2.745902 3.382057 4.014574 15 H 3.866126 2.745611 3.236703 2.423448 3.246871 16 H 4.286432 3.779297 4.601974 2.972920 4.185921 11 12 13 14 15 11 H 0.000000 12 H 1.850806 0.000000 13 H 4.186236 2.972586 0.000000 14 H 3.247183 2.423409 1.851942 0.000000 15 H 4.013965 3.381658 3.866531 2.215829 0.000000 16 H 5.531181 4.679029 5.199122 3.866530 1.851943 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): 4.3584349 1.9521569 1.4504952 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 131.9174687927 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) = 0.756500939744E-01 A.U. after 10 cycles Convg = 0.6483D-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=2.44D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.81D-03 Max=3.16D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.47D-04 Max=2.69D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.65D-05 Max=2.51D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.52D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.04D-07 Max=3.10D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.34D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.13D-09 Max=3.35D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318051 -0.000009358 -0.000048204 2 6 0.000407576 0.000004763 0.000076804 3 1 0.000037643 -0.000000855 0.000017607 4 6 0.000407294 -0.000004413 0.000076459 5 6 0.000318040 0.000009618 -0.000047997 6 1 0.000037609 0.000000851 0.000017456 7 6 -0.000700206 0.000205390 -0.000022310 8 6 -0.000699780 -0.000205982 -0.000022228 9 1 -0.000232537 -0.000115836 0.000207737 10 1 0.000119420 -0.000119935 -0.000215703 11 1 0.000119357 0.000119857 -0.000215743 12 1 -0.000232612 0.000115829 0.000207715 13 1 0.000025775 0.000000618 -0.000003860 14 1 0.000024285 0.000000206 -0.000011884 15 1 0.000024273 -0.000000159 -0.000012022 16 1 0.000025810 -0.000000593 -0.000003827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700206 RMS 0.000203839 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: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24986 NET REACTION COORDINATE UP TO THIS POINT = 11.74137 # 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 0.790029 1.504450 0.499138 2 6 0 1.647214 0.725478 -0.165186 3 1 0 2.442451 1.183896 -0.780930 4 6 0 1.647791 -0.724033 -0.165393 5 6 0 0.791414 -1.503877 0.498951 6 1 0 2.443230 -1.181643 -0.781477 7 6 0 -2.323265 0.662129 -0.343354 8 6 0 -2.322807 -0.664047 -0.343053 9 1 0 -1.501145 1.254668 -0.770838 10 1 0 -3.142040 1.255991 0.085490 11 1 0 -3.141170 -1.258281 0.086059 12 1 0 -1.500274 -1.256209 -0.770268 13 1 0 0.849897 -2.599140 0.454515 14 1 0 -0.020446 -1.107817 1.123867 15 1 0 -0.021698 1.107566 1.123704 16 1 0 0.847651 2.599772 0.455026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335249 0.000000 3 H 2.114669 1.105300 0.000000 4 C 2.478608 1.449512 2.156517 0.000000 5 C 3.008328 2.478608 3.404136 1.335249 0.000000 6 H 3.404136 2.156517 2.365539 1.105300 2.114669 7 C 3.333452 3.974980 4.814122 4.209799 3.886166 8 C 3.886054 4.209927 5.129748 3.975023 3.333565 9 H 2.631484 3.249465 3.944244 3.767973 3.804965 10 H 3.961566 4.825064 5.651763 5.189020 4.822850 11 H 4.822619 5.189128 6.155707 4.825225 3.961820 12 H 3.805012 3.768274 4.636734 3.249523 2.631366 13 H 4.104270 3.474598 4.286480 2.130010 1.097723 14 H 2.805547 2.793514 3.866013 2.143011 1.098408 15 H 1.098409 2.143012 3.115363 2.793514 2.805548 16 H 1.097723 2.130010 2.464889 3.474597 4.104270 6 7 8 9 10 6 H 0.000000 7 C 5.129417 0.000000 8 C 4.814065 1.326176 0.000000 9 H 4.636142 1.099876 2.130632 0.000000 10 H 6.155398 1.098622 2.131042 1.850902 0.000000 11 H 5.651903 2.131042 1.098622 3.120716 2.514273 12 H 3.944224 2.130632 1.099877 2.510877 3.120716 13 H 2.464890 4.619678 3.800888 4.677683 5.561814 14 H 3.115362 3.253986 2.765800 3.371010 4.050946 15 H 3.866013 2.765480 3.253473 2.408255 3.291876 16 H 4.286480 3.800866 4.619658 2.971344 4.226101 11 12 13 14 15 11 H 0.000000 12 H 1.850903 0.000000 13 H 4.226379 2.971002 0.000000 14 H 3.292204 2.408248 1.851911 0.000000 15 H 4.050314 3.370570 3.866155 2.215383 0.000000 16 H 5.561601 4.677893 5.198912 3.866155 1.851912 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): 4.3655819 1.9256742 1.4351343 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 131.7415974707 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) = 0.755453708054E-01 A.U. after 10 cycles Convg = 0.6170D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.65D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.79D-02 Max=2.48D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.82D-03 Max=3.17D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.46D-04 Max=2.68D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.65D-05 Max=2.51D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.03D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.39D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.12D-09 Max=3.35D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.08 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 0.000312108 -0.000006793 -0.000026722 2 6 0.000376896 0.000002615 0.000060925 3 1 0.000034329 -0.000000376 0.000012450 4 6 0.000376609 -0.000002303 0.000060577 5 6 0.000312102 0.000007042 -0.000026541 6 1 0.000034282 0.000000375 0.000012306 7 6 -0.000665743 0.000211115 -0.000029108 8 6 -0.000665232 -0.000211660 -0.000028976 9 1 -0.000244085 -0.000119291 0.000202682 10 1 0.000136774 -0.000123034 -0.000211080 11 1 0.000136689 0.000122945 -0.000211097 12 1 -0.000244181 0.000119301 0.000202679 13 1 0.000025288 0.000000491 -0.000002368 14 1 0.000024434 0.000000495 -0.000006633 15 1 0.000024407 -0.000000456 -0.000006760 16 1 0.000025324 -0.000000465 -0.000002333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665743 RMS 0.000196651 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: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24986 NET REACTION COORDINATE UP TO THIS POINT = 11.99124 # 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 0.798608 1.504341 0.498810 2 6 0 1.657247 0.725487 -0.163756 3 1 0 2.453523 1.183958 -0.778109 4 6 0 1.657816 -0.724036 -0.163972 5 6 0 0.799993 -1.503760 0.498627 6 1 0 2.454272 -1.181699 -0.778693 7 6 0 -2.341158 0.662113 -0.344362 8 6 0 -2.340691 -0.664045 -0.344059 9 1 0 -1.505431 1.254608 -0.744806 10 1 0 -3.173655 1.255979 0.057236 11 1 0 -3.172768 -1.258314 0.057810 12 1 0 -1.504542 -1.256132 -0.744229 13 1 0 0.858157 -2.599032 0.454016 14 1 0 -0.012441 -1.107594 1.122688 15 1 0 -0.013716 1.107352 1.122492 16 1 0 0.855923 2.599672 0.454539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335241 0.000000 3 H 2.114689 1.105296 0.000000 4 C 2.478544 1.449523 2.156561 0.000000 5 C 3.008102 2.478544 3.404122 1.335241 0.000000 6 H 3.404122 2.156561 2.365657 1.105296 2.114689 7 C 3.358336 4.002984 4.842461 4.236242 3.907489 8 C 3.907368 4.236368 5.156355 4.003009 3.358443 9 H 2.630122 3.258853 3.959725 3.776047 3.803906 10 H 4.004441 4.864964 5.689299 5.226136 4.858073 11 H 4.857837 5.226243 6.190203 4.865099 4.004672 12 H 3.803927 3.776332 4.649889 3.258885 2.629999 13 H 4.104050 3.474567 4.286530 2.130018 1.097722 14 H 2.805215 2.793382 3.865905 2.142981 1.098385 15 H 1.098386 2.142982 3.115352 2.793383 2.805216 16 H 1.097722 2.130018 2.464952 3.474567 4.104050 6 7 8 9 10 6 H 0.000000 7 C 5.156010 0.000000 8 C 4.842369 1.326158 0.000000 9 H 4.649300 1.099930 2.130607 0.000000 10 H 6.189880 1.098639 2.131046 1.851012 0.000000 11 H 5.689393 2.131046 1.098639 3.120735 2.514293 12 H 3.959664 2.130607 1.099931 2.510741 3.120735 13 H 2.464953 4.637682 3.822790 4.676993 5.592321 14 H 3.115352 3.272159 2.787262 3.361035 4.088391 15 H 3.865905 2.786914 3.271610 2.394515 3.337975 16 H 4.286530 3.822788 4.637666 2.970457 4.266247 11 12 13 14 15 11 H 0.000000 12 H 1.851013 0.000000 13 H 4.266481 2.970104 0.000000 14 H 3.338316 2.394537 1.851877 0.000000 15 H 4.087730 3.360546 3.865786 2.214946 0.000000 16 H 5.592120 4.677186 5.198704 3.865786 1.851878 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): 4.3717619 1.8997222 1.4200996 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 131.5657717898 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) = 0.754457075201E-01 A.U. after 10 cycles Convg = 0.8222D-08 -V/T = 1.0036 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.26D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.78D-02 Max=2.52D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.83D-03 Max=3.19D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.45D-04 Max=2.66D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.51D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.53D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.02D-07 Max=3.09D-06 LinEq1: Iter= 7 NonCon= 5 RMS=6.01D-08 Max=3.42D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.10D-09 Max=3.34D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.14 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 0.000305210 -0.000004785 -0.000007144 2 6 0.000346620 0.000001016 0.000045831 3 1 0.000030822 -0.000000040 0.000007840 4 6 0.000346317 -0.000000744 0.000045464 5 6 0.000305219 0.000005022 -0.000006971 6 1 0.000030758 0.000000044 0.000007701 7 6 -0.000630696 0.000220613 -0.000034586 8 6 -0.000630101 -0.000221112 -0.000034406 9 1 -0.000259544 -0.000124887 0.000199578 10 1 0.000158135 -0.000128356 -0.000208355 11 1 0.000158026 0.000128258 -0.000208354 12 1 -0.000259664 0.000124913 0.000199591 13 1 0.000024699 0.000000395 -0.000000994 14 1 0.000024753 0.000000659 -0.000002061 15 1 0.000024707 -0.000000628 -0.000002179 16 1 0.000024739 -0.000000370 -0.000000955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630696 RMS 0.000190685 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: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24986 NET REACTION COORDINATE UP TO THIS POINT = 12.24109 # 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 0.807446 1.504234 0.498985 2 6 0 1.666891 0.725496 -0.162658 3 1 0 2.463600 1.184020 -0.776403 4 6 0 1.667450 -0.724037 -0.162885 5 6 0 0.808831 -1.503646 0.498807 6 1 0 2.464316 -1.181755 -0.777028 7 6 0 -2.358949 0.662098 -0.345564 8 6 0 -2.358470 -0.664044 -0.345256 9 1 0 -1.510143 1.254542 -0.717737 10 1 0 -3.204603 1.255973 0.027581 11 1 0 -3.203696 -1.258355 0.028164 12 1 0 -1.509233 -1.256047 -0.717150 13 1 0 0.866630 -2.598926 0.453956 14 1 0 -0.003561 -1.107380 1.122813 15 1 0 -0.004861 1.107145 1.122581 16 1 0 0.864411 2.599573 0.454491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335234 0.000000 3 H 2.114710 1.105294 0.000000 4 C 2.478482 1.449533 2.156605 0.000000 5 C 3.007880 2.478482 3.404110 1.335234 0.000000 6 H 3.404110 2.156605 2.365776 1.105294 2.114710 7 C 3.383564 4.030491 4.869805 4.262233 3.929152 8 C 3.929019 4.262358 5.182045 4.030495 3.383663 9 H 2.629443 3.268263 3.974802 3.784142 3.803317 10 H 4.047269 4.903983 5.725390 5.262472 4.893384 11 H 4.893141 5.262575 6.223405 4.904085 4.047474 12 H 3.803306 3.784407 4.662708 3.268265 2.629312 13 H 4.103834 3.474538 4.286581 2.130026 1.097721 14 H 2.804892 2.793256 3.865802 2.142953 1.098359 15 H 1.098360 2.142954 3.115342 2.793256 2.804892 16 H 1.097721 2.130026 2.465015 3.474537 4.103834 6 7 8 9 10 6 H 0.000000 7 C 5.181683 0.000000 8 C 4.869674 1.326142 0.000000 9 H 4.662122 1.099988 2.130580 0.000000 10 H 6.223067 1.098661 2.131059 1.851134 0.000000 11 H 5.725431 2.131059 1.098661 3.120760 2.514328 12 H 3.974695 2.130580 1.099989 2.510589 3.120760 13 H 2.465014 4.655950 3.844968 4.676658 5.622898 14 H 3.115341 3.291661 2.810226 3.352027 4.126941 15 H 3.865801 2.809848 3.291068 2.382093 3.385192 16 H 4.286581 3.844989 4.655937 2.970139 4.306319 11 12 13 14 15 11 H 0.000000 12 H 1.851135 0.000000 13 H 4.306504 2.969771 0.000000 14 H 3.385545 2.382145 1.851841 0.000000 15 H 4.126243 3.351481 3.865426 2.214525 0.000000 16 H 5.622709 4.676829 5.198499 3.865427 1.851842 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): 4.3769366 1.8743793 1.4054348 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 131.3907013246 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) = 0.753508386420E-01 A.U. after 10 cycles Convg = 0.5875D-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=3.85D-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=2.53D-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=3.33D-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 0.000297653 -0.000003423 0.000010732 2 6 0.000316719 0.000000002 0.000031557 3 1 0.000027072 0.000000142 0.000003805 4 6 0.000316404 0.000000229 0.000031179 5 6 0.000297670 0.000003650 0.000010890 6 1 0.000026992 -0.000000132 0.000003677 7 6 -0.000595350 0.000233166 -0.000039007 8 6 -0.000594665 -0.000233617 -0.000038782 9 1 -0.000278486 -0.000132212 0.000197319 10 1 0.000183041 -0.000135480 -0.000206431 11 1 0.000182902 0.000135372 -0.000206415 12 1 -0.000278637 0.000132256 0.000197345 13 1 0.000024042 0.000000335 0.000000300 14 1 0.000025314 0.000000685 0.000001800 15 1 0.000025248 -0.000000663 0.000001695 16 1 0.000024082 -0.000000309 0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000595350 RMS 0.000186007 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: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24985 NET REACTION COORDINATE UP TO THIS POINT = 12.49095 # 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 0.816518 1.504130 0.499672 2 6 0 1.676104 0.725504 -0.161911 3 1 0 2.472628 1.184082 -0.775853 4 6 0 1.676653 -0.724039 -0.162150 5 6 0 0.817905 -1.503534 0.499498 6 1 0 2.473309 -1.181812 -0.776521 7 6 0 -2.376576 0.662085 -0.346950 8 6 0 -2.376085 -0.664043 -0.346636 9 1 0 -1.515265 1.254468 -0.689492 10 1 0 -3.234779 1.255975 -0.003597 11 1 0 -3.233848 -1.258406 -0.003002 12 1 0 -1.514332 -1.255950 -0.688893 13 1 0 0.875296 -2.598823 0.454346 14 1 0 0.006180 -1.107174 1.124265 15 1 0 0.004853 1.106948 1.123996 16 1 0 0.873092 2.599476 0.454895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335229 0.000000 3 H 2.114732 1.105292 0.000000 4 C 2.478422 1.449543 2.156649 0.000000 5 C 3.007665 2.478422 3.404102 1.335229 0.000000 6 H 3.404102 2.156649 2.365895 1.105292 2.114732 7 C 3.409056 4.057397 4.896041 4.287674 3.951087 8 C 3.950940 4.287796 5.206708 4.057378 3.409144 9 H 2.629383 3.277648 3.989449 3.792218 3.803151 10 H 4.089972 4.941987 5.759865 5.297901 4.928717 11 H 4.928464 5.297998 6.255151 4.942054 4.090147 12 H 3.803103 3.792459 4.675165 3.277617 2.629240 13 H 4.103624 3.474509 4.286634 2.130036 1.097720 14 H 2.804581 2.793135 3.865704 2.142927 1.098332 15 H 1.098333 2.142927 3.115331 2.793134 2.804580 16 H 1.097720 2.130036 2.465075 3.474509 4.103624 6 7 8 9 10 6 H 0.000000 7 C 5.206330 0.000000 8 C 4.895866 1.326127 0.000000 9 H 4.674587 1.100050 2.130551 0.000000 10 H 6.254797 1.098686 2.131080 1.851266 0.000000 11 H 5.759848 2.131080 1.098686 3.120791 2.514382 12 H 3.989293 2.130551 1.100051 2.510419 3.120791 13 H 2.465075 4.674427 3.867354 4.676645 5.653486 14 H 3.115330 3.312442 2.834625 3.343930 4.166577 15 H 3.865703 2.834217 3.311801 2.370919 3.433495 16 H 4.286633 3.867400 4.674415 2.970340 4.346241 11 12 13 14 15 11 H 0.000000 12 H 1.851267 0.000000 13 H 4.346373 2.969954 0.000000 14 H 3.433859 2.370998 1.851803 0.000000 15 H 4.165838 3.343317 3.865080 2.214122 0.000000 16 H 5.653307 4.676789 5.198300 3.865081 1.851804 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): 4.3810615 1.8497120 1.3911792 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 131.2169850024 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) = 0.752605388025E-01 A.U. after 10 cycles Convg = 0.8915D-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=2.60D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.86D-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=5.98D-08 Max=3.47D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.08D-09 Max=3.32D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.25 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 0.000289481 -0.000002809 0.000026793 2 6 0.000287199 -0.000000362 0.000018316 3 1 0.000023029 0.000000157 0.000000403 4 6 0.000286865 0.000000549 0.000017921 5 6 0.000289516 0.000003028 0.000026950 6 1 0.000022923 -0.000000141 0.000000281 7 6 -0.000559752 0.000248118 -0.000042492 8 6 -0.000558980 -0.000248523 -0.000042219 9 1 -0.000300424 -0.000140892 0.000194948 10 1 0.000211002 -0.000144030 -0.000204332 11 1 0.000210831 0.000143916 -0.000204304 12 1 -0.000300604 0.000140948 0.000194982 13 1 0.000023306 0.000000316 0.000001499 14 1 0.000026176 0.000000561 0.000004904 15 1 0.000026081 -0.000000549 0.000004810 16 1 0.000023350 -0.000000290 0.000001541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559752 RMS 0.000182634 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: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24985 NET REACTION COORDINATE UP TO THIS POINT = 12.74080 # 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 0.825803 1.504029 0.500873 2 6 0 1.684851 0.725511 -0.161529 3 1 0 2.480564 1.184144 -0.776479 4 6 0 1.685389 -0.724041 -0.161780 5 6 0 0.827192 -1.503427 0.500704 6 1 0 2.481205 -1.181869 -0.777196 7 6 0 -2.393983 0.662072 -0.348510 8 6 0 -2.393477 -0.664042 -0.348187 9 1 0 -1.520824 1.254385 -0.659979 10 1 0 -3.264045 1.255987 -0.036378 11 1 0 -3.263087 -1.258468 -0.035767 12 1 0 -1.519863 -1.255840 -0.659363 13 1 0 0.884136 -2.598723 0.455195 14 1 0 0.016762 -1.106977 1.127047 15 1 0 0.015403 1.106759 1.126735 16 1 0 0.881947 2.599383 0.455761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335227 0.000000 3 H 2.114755 1.105290 0.000000 4 C 2.478365 1.449552 2.156693 0.000000 5 C 3.007456 2.478365 3.404096 1.335227 0.000000 6 H 3.404096 2.156693 2.366013 1.105291 2.114755 7 C 3.434729 4.083610 4.921069 4.312476 3.973224 8 C 3.973059 4.312593 5.230249 4.083564 3.434806 9 H 2.629935 3.287022 4.003700 3.800286 3.803405 10 H 4.132435 4.978819 5.792533 5.332272 4.963974 11 H 4.963707 5.332361 6.285263 4.978845 4.132576 12 H 3.803311 3.800498 4.687286 3.286950 2.629776 13 H 4.103421 3.474482 4.286687 2.130047 1.097719 14 H 2.804281 2.793019 3.865613 2.142902 1.098305 15 H 1.098306 2.142902 3.115322 2.793018 2.804279 16 H 1.097719 2.130046 2.465135 3.474481 4.103421 6 7 8 9 10 6 H 0.000000 7 C 5.229851 0.000000 8 C 4.920846 1.326114 0.000000 9 H 4.686717 1.100116 2.130517 0.000000 10 H 6.284891 1.098713 2.131109 1.851405 0.000000 11 H 5.792450 2.131108 1.098712 3.120825 2.514455 12 H 4.003487 2.130517 1.100117 2.510226 3.120826 13 H 2.465135 4.693057 3.889879 4.676953 5.683998 14 H 3.115321 3.334441 2.860378 3.336715 4.207238 15 H 3.865612 2.859936 3.333742 2.360961 3.482798 16 H 4.286686 3.889954 4.693046 2.971061 4.385906 11 12 13 14 15 11 H 0.000000 12 H 1.851407 0.000000 13 H 4.385976 2.970654 0.000000 14 H 3.483173 2.361068 1.851763 0.000000 15 H 4.206448 3.336025 3.864746 2.213736 0.000000 16 H 5.683830 4.677066 5.198106 3.864748 1.851765 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): 4.3840954 1.8257772 1.3773681 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 131.0451419811 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) = 0.751746449947E-01 A.U. after 10 cycles Convg = 0.6291D-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=3.28D-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=3.31D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.30 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 0.000280609 -0.000003012 0.000040798 2 6 0.000258039 -0.000000026 0.000006331 3 1 0.000018672 -0.000000003 -0.000002296 4 6 0.000257690 0.000000165 0.000005927 5 6 0.000280651 0.000003230 0.000040945 6 1 0.000018541 0.000000027 -0.000002398 7 6 -0.000523798 0.000264899 -0.000045026 8 6 -0.000522929 -0.000265258 -0.000044717 9 1 -0.000324823 -0.000150592 0.000191621 10 1 0.000241525 -0.000153683 -0.000201198 11 1 0.000241311 0.000153560 -0.000201161 12 1 -0.000325047 0.000150664 0.000191662 13 1 0.000022494 0.000000342 0.000002602 14 1 0.000027324 0.000000282 0.000007170 15 1 0.000027202 -0.000000283 0.000007101 16 1 0.000022537 -0.000000314 0.000002639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523798 RMS 0.000180528 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: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24984 NET REACTION COORDINATE UP TO THIS POINT = 12.99064 # 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 0.835273 1.503931 0.502582 2 6 0 1.693103 0.725517 -0.161517 3 1 0 2.487379 1.184204 -0.778280 4 6 0 1.693629 -0.724042 -0.161782 5 6 0 0.836664 -1.503322 0.502418 6 1 0 2.487979 -1.181927 -0.779047 7 6 0 -2.411116 0.662060 -0.350231 8 6 0 -2.410594 -0.664042 -0.349899 9 1 0 -1.526879 1.254292 -0.629142 10 1 0 -3.292236 1.256008 -0.070796 11 1 0 -3.291248 -1.258541 -0.070167 12 1 0 -1.525888 -1.255716 -0.628507 13 1 0 0.893129 -2.598626 0.456508 14 1 0 0.028150 -1.106788 1.131129 15 1 0 0.026757 1.106578 1.130775 16 1 0 0.890957 2.599292 0.457091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335226 0.000000 3 H 2.114779 1.105290 0.000000 4 C 2.478310 1.449560 2.156737 0.000000 5 C 3.007254 2.478310 3.404093 1.335226 0.000000 6 H 3.404092 2.156737 2.366131 1.105291 2.114779 7 C 3.460502 4.109045 4.944807 4.336556 3.995493 8 C 3.995308 4.336668 5.252587 4.108970 3.460566 9 H 2.631137 3.296446 4.017639 3.808399 3.804103 10 H 4.174513 5.014305 5.823199 5.365419 4.999029 11 H 4.998746 5.365499 6.313554 5.014287 4.174616 12 H 3.803958 3.808578 4.699145 3.296331 2.630960 13 H 4.103224 3.474456 4.286740 2.130058 1.097719 14 H 2.803993 2.792910 3.865528 2.142880 1.098277 15 H 1.098278 2.142880 3.115314 2.792908 2.803991 16 H 1.097719 2.130058 2.465194 3.474455 4.103224 6 7 8 9 10 6 H 0.000000 7 C 5.252171 0.000000 8 C 4.944532 1.326103 0.000000 9 H 4.698587 1.100183 2.130477 0.000000 10 H 6.313163 1.098740 2.131146 1.851550 0.000000 11 H 5.823044 2.131145 1.098740 3.120862 2.514549 12 H 4.017367 2.130477 1.100184 2.510008 3.120863 13 H 2.465194 4.711787 3.912479 4.677611 5.714326 14 H 3.115314 3.357569 2.887376 3.330371 4.248811 15 H 3.865526 2.886901 3.356810 2.352214 3.532961 16 H 4.286740 3.912585 4.711775 2.972349 4.425176 11 12 13 14 15 11 H 0.000000 12 H 1.851552 0.000000 13 H 4.425180 2.971919 0.000000 14 H 3.533347 2.352346 1.851724 0.000000 15 H 4.247965 3.329597 3.864424 2.213367 0.000000 16 H 5.714168 4.677687 5.197919 3.864427 1.851725 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): 4.3860076 1.8026213 1.3640310 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 130.8756142047 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) = 0.750930805932E-01 A.U. after 10 cycles Convg = 0.5314D-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=3.82D-02 Max=2.66D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.87D-03 Max=3.26D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.43D-04 Max=2.61D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.50D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.96D-07 Max=3.03D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.95D-08 Max=3.48D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.05D-09 Max=3.29D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270759 -0.000004049 0.000052343 2 6 0.000229293 0.000001025 -0.000004104 3 1 0.000014061 -0.000000336 -0.000004190 4 6 0.000228928 -0.000000934 -0.000004514 5 6 0.000270814 0.000004266 0.000052489 6 1 0.000013900 0.000000369 -0.000004278 7 6 -0.000487279 0.000282947 -0.000046555 8 6 -0.000486332 -0.000283261 -0.000046202 9 1 -0.000351079 -0.000160996 0.000186584 10 1 0.000274038 -0.000164114 -0.000196242 11 1 0.000273791 0.000163996 -0.000196205 12 1 -0.000351333 0.000161070 0.000186624 13 1 0.000021586 0.000000407 0.000003584 14 1 0.000028686 -0.000000137 0.000008548 15 1 0.000028531 0.000000127 0.000008495 16 1 0.000021636 -0.000000379 0.000003623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487279 RMS 0.000179584 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: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24984 NET REACTION COORDINATE UP TO THIS POINT = 13.24048 # 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 0.844899 1.503836 0.504778 2 6 0 1.700843 0.725523 -0.161869 3 1 0 2.493076 1.184264 -0.781216 4 6 0 1.701356 -0.724043 -0.162149 5 6 0 0.846293 -1.503221 0.504618 6 1 0 2.493628 -1.181984 -0.782039 7 6 0 -2.427930 0.662050 -0.352098 8 6 0 -2.427391 -0.664042 -0.351754 9 1 0 -1.533521 1.254188 -0.596964 10 1 0 -3.319176 1.256038 -0.106839 11 1 0 -3.318152 -1.258627 -0.106188 12 1 0 -1.532495 -1.255577 -0.596307 13 1 0 0.902253 -2.598532 0.458275 14 1 0 0.040290 -1.106607 1.136448 15 1 0 0.038858 1.106405 1.136047 16 1 0 0.900099 2.599204 0.458878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335226 0.000000 3 H 2.114804 1.105291 0.000000 4 C 2.478257 1.449567 2.156781 0.000000 5 C 3.007058 2.478258 3.404092 1.335226 0.000000 6 H 3.404091 2.156781 2.366249 1.105291 2.114804 7 C 3.486295 4.133641 4.967208 4.359856 4.017823 8 C 4.017615 4.359961 5.273677 4.133534 3.486345 9 H 2.633067 3.306041 4.031417 3.816660 3.805299 10 H 4.216041 5.048273 5.851685 5.397177 5.033738 11 H 5.033437 5.397246 6.339855 5.048205 4.216102 12 H 3.805096 3.816801 4.710865 3.305876 2.632869 13 H 4.103033 3.474430 4.286794 2.130070 1.097718 14 H 2.803715 2.792806 3.865448 2.142860 1.098250 15 H 1.098251 2.142860 3.115309 2.792804 2.803712 16 H 1.097718 2.130070 2.465252 3.474430 4.103033 6 7 8 9 10 6 H 0.000000 7 C 5.273239 0.000000 8 C 4.966874 1.326093 0.000000 9 H 4.710320 1.100252 2.130431 0.000000 10 H 6.339443 1.098768 2.131190 1.851699 0.000000 11 H 5.851448 2.131189 1.098768 3.120899 2.514665 12 H 4.031077 2.130431 1.100253 2.509765 3.120900 13 H 2.465251 4.730562 3.935089 4.678672 5.744347 14 H 3.115308 3.381720 2.915486 3.324899 4.291138 15 H 3.865447 2.914973 3.380890 2.344684 3.583789 16 H 4.286793 3.935229 4.730548 2.974286 4.463901 11 12 13 14 15 11 H 0.000000 12 H 1.851701 0.000000 13 H 4.463830 2.973830 0.000000 14 H 3.584186 2.344842 1.851685 0.000000 15 H 4.290226 3.324028 3.864115 2.213013 0.000000 16 H 5.744197 4.678704 5.197736 3.864118 1.851686 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): 4.3867883 1.7802771 1.3511885 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 130.7087521313 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) = 0.750158781413E-01 A.U. after 10 cycles Convg = 0.7796D-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=3.15D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.43D-04 Max=2.60D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.54D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.94D-07 Max=3.01D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.92D-08 Max=3.48D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.04D-09 Max=3.28D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.40 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000259591 -0.000005839 0.000061055 2 6 0.000201099 0.000002730 -0.000012683 3 1 0.000009287 -0.000000821 -0.000005266 4 6 0.000200707 -0.000002694 -0.000013109 5 6 0.000259657 0.000006064 0.000061201 6 1 0.000009087 0.000000865 -0.000005334 7 6 -0.000449982 0.000301696 -0.000046989 8 6 -0.000448934 -0.000301968 -0.000046590 9 1 -0.000378453 -0.000171761 0.000179146 10 1 0.000307882 -0.000175016 -0.000188758 11 1 0.000307589 0.000174894 -0.000188719 12 1 -0.000378752 0.000171845 0.000179185 13 1 0.000020556 0.000000508 0.000004399 14 1 0.000030126 -0.000000675 0.000009024 15 1 0.000029928 0.000000650 0.000008996 16 1 0.000020611 -0.000000478 0.000004439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449982 RMS 0.000179635 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: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24983 NET REACTION COORDINATE UP TO THIS POINT = 13.49031 # 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 0.854652 1.503744 0.507428 2 6 0 1.708067 0.725529 -0.162569 3 1 0 2.497679 1.184323 -0.785219 4 6 0 1.708566 -0.724045 -0.162867 5 6 0 0.856049 -1.503123 0.507274 6 1 0 2.498176 -1.182041 -0.786105 7 6 0 -2.444393 0.662041 -0.354092 8 6 0 -2.443832 -0.664043 -0.353734 9 1 0 -1.540864 1.254073 -0.563469 10 1 0 -3.344684 1.256077 -0.144455 11 1 0 -3.343621 -1.258725 -0.143778 12 1 0 -1.539798 -1.255423 -0.562785 13 1 0 0.911487 -2.598440 0.460479 14 1 0 0.053116 -1.106433 1.142906 15 1 0 0.051639 1.106239 1.142452 16 1 0 0.909354 2.599118 0.461105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335228 0.000000 3 H 2.114829 1.105292 0.000000 4 C 2.478207 1.449574 2.156825 0.000000 5 C 3.006868 2.478208 3.404094 1.335228 0.000000 6 H 3.404092 2.156825 2.366365 1.105293 2.114829 7 C 3.512033 4.157359 4.988258 4.382335 4.040149 8 C 4.039913 4.382433 5.293502 4.157215 3.512066 9 H 2.635840 3.315966 4.045227 3.825209 3.807074 10 H 4.256843 5.080561 5.877833 5.427389 5.067948 11 H 5.067623 5.427446 6.364017 5.080436 4.256856 12 H 3.806803 3.825307 4.722611 3.315745 2.635615 13 H 4.102847 3.474406 4.286848 2.130082 1.097717 14 H 2.803448 2.792708 3.865375 2.142843 1.098223 15 H 1.098224 2.142843 3.115305 2.792705 2.803444 16 H 1.097717 2.130082 2.465308 3.474406 4.102848 6 7 8 9 10 6 H 0.000000 7 C 5.293039 0.000000 8 C 4.987857 1.326084 0.000000 9 H 4.722083 1.100321 2.130378 0.000000 10 H 6.363580 1.098795 2.131241 1.851849 0.000000 11 H 5.877504 2.131241 1.098794 3.120934 2.514803 12 H 4.044811 2.130378 1.100323 2.509496 3.120936 13 H 2.465307 4.749336 3.957651 4.680208 5.773927 14 H 3.115305 3.406766 2.944553 3.320313 4.334027 15 H 3.865372 2.943999 3.405855 2.338394 3.635050 16 H 4.286847 3.957831 4.749319 2.976988 4.501921 11 12 13 14 15 11 H 0.000000 12 H 1.851851 0.000000 13 H 4.501766 2.976502 0.000000 14 H 3.635460 2.338580 1.851646 0.000000 15 H 4.333039 3.319330 3.863816 2.212672 0.000000 16 H 5.773788 4.680190 5.197559 3.863820 1.851647 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): 4.3864450 1.7587613 1.3388513 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 130.5447841686 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) = 0.749431967436E-01 A.U. after 10 cycles Convg = 0.7721D-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=3.89D-03 Max=2.91D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.43D-04 Max=2.59D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.55D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.92D-07 Max=2.99D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.90D-08 Max=3.47D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.02D-09 Max=3.27D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.45 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000246692 -0.000008235 0.000066581 2 6 0.000173630 0.000004972 -0.000019177 3 1 0.000004504 -0.000001423 -0.000005517 4 6 0.000173209 -0.000004997 -0.000019613 5 6 0.000246761 0.000008473 0.000066723 6 1 0.000004259 0.000001482 -0.000005559 7 6 -0.000411655 0.000320615 -0.000046248 8 6 -0.000410500 -0.000320846 -0.000045804 9 1 -0.000406171 -0.000182579 0.000168747 10 1 0.000342330 -0.000186081 -0.000178136 11 1 0.000341984 0.000185956 -0.000178101 12 1 -0.000406521 0.000182673 0.000168781 13 1 0.000019378 0.000000633 0.000005015 14 1 0.000031453 -0.000001290 0.000008626 15 1 0.000031208 0.000001250 0.000008630 16 1 0.000019440 -0.000000601 0.000005053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411655 RMS 0.000180473 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: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24983 NET REACTION COORDINATE UP TO THIS POINT = 13.74014 # 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 0.864503 1.503655 0.510489 2 6 0 1.714785 0.725533 -0.163595 3 1 0 2.501237 1.184381 -0.790194 4 6 0 1.715266 -0.724046 -0.163911 5 6 0 0.865903 -1.503028 0.510340 6 1 0 2.501673 -1.182099 -0.791150 7 6 0 -2.460482 0.662033 -0.356192 8 6 0 -2.459898 -0.664043 -0.355818 9 1 0 -1.549041 1.253950 -0.528711 10 1 0 -3.368588 1.256124 -0.183548 11 1 0 -3.367480 -1.258836 -0.182842 12 1 0 -1.547931 -1.255253 -0.527997 13 1 0 0.920813 -2.598351 0.463090 14 1 0 0.066549 -1.106265 1.150378 15 1 0 0.065021 1.106078 1.149866 16 1 0 0.918703 2.599035 0.463741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335231 0.000000 3 H 2.114855 1.105294 0.000000 4 C 2.478158 1.449580 2.156868 0.000000 5 C 3.006683 2.478159 3.404097 1.335231 0.000000 6 H 3.404095 2.156868 2.366481 1.105294 2.114855 7 C 3.537653 4.180190 5.007980 4.403983 4.062414 8 C 4.062147 4.404072 5.312082 4.180003 3.537666 9 H 2.639598 3.326424 4.059305 3.834221 3.809529 10 H 4.296745 5.111028 5.901526 5.455917 5.101501 11 H 5.101150 5.455961 6.385923 5.110838 4.296704 12 H 3.809181 3.834269 4.734587 3.326138 2.639343 13 H 4.102666 3.474382 4.286902 2.130095 1.097716 14 H 2.803189 2.792614 3.865306 2.142829 1.098198 15 H 1.098198 2.142828 3.115303 2.792611 2.803184 16 H 1.097716 2.130095 2.465362 3.474382 4.102667 6 7 8 9 10 6 H 0.000000 7 C 5.311590 0.000000 8 C 5.007502 1.326077 0.000000 9 H 4.734077 1.100388 2.130317 0.000000 10 H 6.385458 1.098820 2.131299 1.851997 0.000000 11 H 5.901091 2.131298 1.098819 3.120967 2.514960 12 H 4.058804 2.130317 1.100390 2.509203 3.120969 13 H 2.465361 4.768069 3.980121 4.682314 5.802937 14 H 3.115303 3.432567 2.974411 3.316637 4.377260 15 H 3.865303 2.973811 3.431564 2.333384 3.686486 16 H 4.286900 3.980346 4.768050 2.980599 4.539081 11 12 13 14 15 11 H 0.000000 12 H 1.852000 0.000000 13 H 4.538830 2.980077 0.000000 14 H 3.686909 2.333599 1.851608 0.000000 15 H 4.376184 3.315527 3.863527 2.212344 0.000000 16 H 5.802809 4.682238 5.197386 3.863532 1.851610 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): 4.3850050 1.7380713 1.3270179 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 130.3837924397 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) = 0.748753313863E-01 A.U. after 10 cycles Convg = 0.8434D-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=2.67D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=2.58D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.55D-05 LinEq1: Iter= 6 NonCon= 41 RMS=4.90D-07 Max=2.96D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.87D-08 Max=3.45D-07 LinEq1: Iter= 8 NonCon= 0 RMS=6.01D-09 Max=3.26D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.50 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 0.000231616 -0.000011025 0.000068634 2 6 0.000147130 0.000007583 -0.000023391 3 1 -0.000000092 -0.000002095 -0.000004978 4 6 0.000146675 -0.000007671 -0.000023840 5 6 0.000231685 0.000011280 0.000068776 6 1 -0.000000385 0.000002169 -0.000004990 7 6 -0.000372070 0.000339167 -0.000044256 8 6 -0.000370812 -0.000339360 -0.000043769 9 1 -0.000433378 -0.000193146 0.000154933 10 1 0.000376546 -0.000196997 -0.000163900 11 1 0.000376151 0.000196877 -0.000163872 12 1 -0.000433774 0.000193239 0.000154958 13 1 0.000018032 0.000000771 0.000005395 14 1 0.000032434 -0.000001936 0.000007415 15 1 0.000032139 0.000001879 0.000007453 16 1 0.000018102 -0.000000737 0.000005432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433774 RMS 0.000181865 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 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 0.864273 1.503657 0.510408 2 6 0 1.714552 0.725533 -0.163659 3 1 0 2.500978 1.184381 -0.790270 4 6 0 1.715034 -0.724047 -0.163975 5 6 0 0.865674 -1.503030 0.510259 6 1 0 2.501416 -1.182099 -0.791223 7 6 0 -2.460035 0.662034 -0.356046 8 6 0 -2.459451 -0.664044 -0.355673 9 1 0 -1.548952 1.253955 -0.526345 10 1 0 -3.367802 1.256111 -0.185695 11 1 0 -3.366694 -1.258825 -0.184988 12 1 0 -1.547843 -1.255256 -0.525631 13 1 0 0.920545 -2.598353 0.462970 14 1 0 0.066377 -1.106261 1.150345 15 1 0 0.064851 1.106074 1.149835 16 1 0 0.918434 2.599036 0.463620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 H 2.114830 1.105283 0.000000 4 C 2.478154 1.449580 2.156862 0.000000 5 C 3.006687 2.478155 3.404082 1.335222 0.000000 6 H 3.404080 2.156861 2.366480 1.105283 2.114829 7 C 3.536962 4.179500 5.007300 4.403329 4.061813 8 C 4.061547 4.403418 5.311441 4.179314 3.536975 9 H 2.638345 3.325843 4.059117 3.833720 3.808666 10 H 4.296080 5.110022 5.900275 5.454972 5.100934 11 H 5.100585 5.455016 6.384763 5.109832 4.296039 12 H 3.808317 3.833767 4.734428 3.325559 2.638091 13 H 4.102669 3.474382 4.286894 2.130093 1.097715 14 H 2.803181 2.792590 3.865270 2.142800 1.098186 15 H 1.098187 2.142800 3.115262 2.792586 2.803177 16 H 1.097715 2.130093 2.465347 3.474381 4.102670 6 7 8 9 10 6 H 0.000000 7 C 5.310951 0.000000 8 C 5.006824 1.326077 0.000000 9 H 4.733920 1.099747 2.129990 0.000000 10 H 6.384297 1.098175 2.130960 1.850476 0.000000 11 H 5.899841 2.130960 1.098175 3.120060 2.514936 12 H 4.058619 2.129989 1.099749 2.509211 3.120060 13 H 2.465346 4.767518 3.979459 4.681606 5.802377 14 H 3.115261 3.432031 2.973794 3.315297 4.377144 15 H 3.865267 2.973197 3.431030 2.331482 3.686361 16 H 4.286892 3.979684 4.767498 2.979475 4.538379 11 12 13 14 15 11 H 0.000000 12 H 1.850479 0.000000 13 H 4.538128 2.978956 0.000000 14 H 3.686783 2.331695 1.851601 0.000000 15 H 4.376072 3.314189 3.863518 2.212335 0.000000 16 H 5.802250 4.681528 5.197389 3.863524 1.851602 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): 4.3852271 1.7386927 1.3273590 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 130.3929735831 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) = 0.748739501710E-01 A.U. after 8 cycles Convg = 0.7373D-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 0.000232970 -0.000002083 0.000076290 2 6 0.000152181 0.000000114 -0.000027989 3 1 0.000005996 0.000000110 -0.000010754 4 6 0.000151743 -0.000000048 -0.000028471 5 6 0.000233069 0.000002214 0.000076427 6 1 0.000005859 -0.000000109 -0.000010908 7 6 -0.000374342 0.000000722 -0.000049962 8 6 -0.000373740 -0.000000915 -0.000049561 9 1 -0.000018635 -0.000000793 0.000072420 10 1 -0.000043988 -0.000000513 -0.000081190 11 1 -0.000043893 0.000000384 -0.000081126 12 1 -0.000018541 0.000000891 0.000072485 13 1 0.000018501 0.000000175 0.000005497 14 1 0.000027189 0.000000327 0.000015706 15 1 0.000027075 -0.000000312 0.000015577 16 1 0.000018557 -0.000000164 0.000005558 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374342 RMS 0.000100421 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000140 Magnitude of corrector gradient = 0.0006973901 Magnitude of analytic gradient = 0.0006957400 Magnitude of difference = 0.0000057867 Angle between gradients (degrees)= 0.4562 Pt 81 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24974 NET REACTION COORDINATE UP TO THIS POINT = 13.98988 # OF POINTS ALONG THE PATH = 81 # 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 0.874102 1.503568 0.513569 2 6 0 1.721033 0.725538 -0.164847 3 1 0 2.504100 1.184439 -0.795652 4 6 0 1.721495 -0.724048 -0.165184 5 6 0 0.875507 -1.502936 0.513426 6 1 0 2.504465 -1.182156 -0.796687 7 6 0 -2.475877 0.662026 -0.358094 8 6 0 -2.475267 -0.664043 -0.357703 9 1 0 -1.556913 1.253841 -0.490816 10 1 0 -3.391428 1.256163 -0.225469 11 1 0 -3.390271 -1.258942 -0.224729 12 1 0 -1.555754 -1.255091 -0.490068 13 1 0 0.929825 -2.598265 0.465656 14 1 0 0.080006 -1.106094 1.158182 15 1 0 0.078422 1.105915 1.157604 16 1 0 0.927742 2.598954 0.466336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335243 0.000000 3 H 2.114899 1.105305 0.000000 4 C 2.478116 1.449586 2.156915 0.000000 5 C 3.006505 2.478117 3.404113 1.335243 0.000000 6 H 3.404111 2.156915 2.366595 1.105306 2.114900 7 C 3.562352 4.201837 5.026385 4.424516 4.083917 8 C 4.083617 4.424598 5.329426 4.201604 3.562344 9 H 2.642156 3.336209 4.073029 3.842660 3.811166 10 H 4.336142 5.140281 5.923470 5.483324 5.134717 11 H 5.134338 5.483354 6.406221 5.140020 4.336042 12 H 3.810734 3.842655 4.746273 3.335853 2.641866 13 H 4.102492 3.474364 4.286967 2.130115 1.097714 14 H 2.802936 2.792534 3.865260 2.142835 1.098187 15 H 1.098188 2.142833 3.115332 2.792530 2.802930 16 H 1.097714 2.130115 2.465435 3.474364 4.102493 6 7 8 9 10 6 H 0.000000 7 C 5.328901 0.000000 8 C 5.025822 1.326069 0.000000 9 H 4.745780 1.101070 2.130581 0.000000 10 H 6.405720 1.099464 2.131673 1.853607 0.000000 11 H 5.922917 2.131670 1.099463 3.121872 2.515106 12 H 4.072434 2.130582 1.101073 2.508933 3.121876 13 H 2.465434 4.786111 4.001723 4.683740 5.831594 14 H 3.115333 3.458017 3.003788 3.311796 4.421041 15 H 3.865257 3.003135 3.456911 2.326691 3.738358 16 H 4.286965 4.002000 4.786091 2.983116 4.575687 11 12 13 14 15 11 H 0.000000 12 H 1.853610 0.000000 13 H 4.575329 2.982554 0.000000 14 H 3.738800 2.326939 1.851583 0.000000 15 H 4.419866 3.310545 3.863240 2.212009 0.000000 16 H 5.831481 4.683602 5.197219 3.863248 1.851584 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): 4.3831222 1.7185849 1.3158535 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 130.2279995768 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) = 0.748162952514E-01 A.U. after 10 cycles Convg = 0.8966D-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=3.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.56 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000225886 -0.000021216 0.000073998 2 6 0.000117497 0.000016257 -0.000025173 3 1 -0.000010498 -0.000004565 -0.000000852 4 6 0.000116952 -0.000016563 -0.000025627 5 6 0.000225930 0.000021622 0.000074141 6 1 -0.000011008 0.000004733 -0.000000689 7 6 -0.000342359 0.000679123 -0.000045876 8 6 -0.000340233 -0.000679288 -0.000045139 9 1 -0.000864819 -0.000386244 0.000190827 10 1 0.000818052 -0.000394693 -0.000200794 11 1 0.000817097 0.000394615 -0.000200852 12 1 -0.000865781 0.000386307 0.000190758 13 1 0.000016857 0.000001427 0.000006107 14 1 0.000040009 -0.000004429 0.000001402 15 1 0.000039469 0.000004279 0.000001654 16 1 0.000016949 -0.000001364 0.000006115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865781 RMS 0.000319664 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: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24980 NET REACTION COORDINATE UP TO THIS POINT = 14.23968 # 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 0.884562 1.503482 0.517636 2 6 0 1.727056 0.725541 -0.166380 3 1 0 2.505901 1.184494 -0.802341 4 6 0 1.727492 -0.724049 -0.166744 5 6 0 0.885971 -1.502845 0.517500 6 1 0 2.506175 -1.182213 -0.803474 7 6 0 -2.491934 0.662021 -0.360729 8 6 0 -2.491290 -0.664046 -0.360315 9 1 0 -1.569256 1.253664 -0.457955 10 1 0 -3.410991 1.256236 -0.263618 11 1 0 -3.409769 -1.259092 -0.262834 12 1 0 -1.568032 -1.254853 -0.457163 13 1 0 0.939908 -2.598179 0.469450 14 1 0 0.094890 -1.105953 1.167573 15 1 0 0.093231 1.105783 1.166914 16 1 0 0.937862 2.598874 0.470166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335241 0.000000 3 H 2.114908 1.105298 0.000000 4 C 2.478065 1.449590 2.156952 0.000000 5 C 3.006327 2.478067 3.404106 1.335241 0.000000 6 H 3.404104 2.156952 2.366707 1.105299 2.114908 7 C 3.588914 4.223941 5.044438 4.445490 4.107088 8 C 4.106745 4.445560 5.346438 4.223646 3.588876 9 H 2.652434 3.351060 4.090267 3.855477 3.818114 10 H 4.373016 5.166297 5.941799 5.507715 5.165903 11 H 5.165484 5.507726 6.423187 5.165942 4.372839 12 H 3.817573 3.855401 4.760934 3.350608 2.652094 13 H 4.102318 3.474334 4.287004 2.130116 1.097714 14 H 2.802704 2.792448 3.865188 2.142812 1.098148 15 H 1.098148 2.142811 3.115306 2.792443 2.802697 16 H 1.097714 2.130116 2.465460 3.474333 4.102320 6 7 8 9 10 6 H 0.000000 7 C 5.345869 0.000000 8 C 5.043762 1.326068 0.000000 9 H 4.760464 1.100377 2.130093 0.000000 10 H 6.422642 1.098721 2.131358 1.851962 0.000000 11 H 5.941094 2.131356 1.098720 3.120818 2.515328 12 H 4.089544 2.130094 1.100380 2.508517 3.120821 13 H 2.465459 4.805793 4.025233 4.689636 5.858689 14 H 3.115307 3.486129 3.036123 3.313535 4.463121 15 H 3.865184 3.035407 3.484892 2.329362 3.787959 16 H 4.287002 4.025579 4.805770 2.992764 4.610167 11 12 13 14 15 11 H 0.000000 12 H 1.851965 0.000000 13 H 4.609673 2.992140 0.000000 14 H 3.788423 2.329646 1.851533 0.000000 15 H 4.461818 3.312102 3.862985 2.211736 0.000000 16 H 5.858590 4.689419 5.197054 3.862993 1.851534 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): 4.3790142 1.6985797 1.3045120 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 130.0660417306 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) = 0.747558360106E-01 A.U. after 11 cycles Convg = 0.2715D-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=3.89D-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=3.39D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.98D-09 Max=3.24D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189827 -0.000018119 0.000054512 2 6 0.000097061 0.000014640 -0.000021807 3 1 -0.000008116 -0.000003682 -0.000000294 4 6 0.000096505 -0.000014915 -0.000022281 5 6 0.000189883 0.000018467 0.000054636 6 1 -0.000008575 0.000003818 -0.000000202 7 6 -0.000280075 0.000300278 -0.000032336 8 6 -0.000278735 -0.000300398 -0.000031832 9 1 -0.000393134 -0.000171930 0.000110270 10 1 0.000348632 -0.000174143 -0.000117307 11 1 0.000348194 0.000173952 -0.000117268 12 1 -0.000393576 0.000172105 0.000110302 13 1 0.000014577 0.000001021 0.000004971 14 1 0.000031657 -0.000002989 0.000001739 15 1 0.000031201 0.000002880 0.000001888 16 1 0.000014675 -0.000000986 0.000005008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000393576 RMS 0.000155721 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 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 0.884101 1.503485 0.517428 2 6 0 1.726616 0.725541 -0.166522 3 1 0 2.505432 1.184493 -0.802486 4 6 0 1.727054 -0.724050 -0.166885 5 6 0 0.885511 -1.502848 0.517291 6 1 0 2.505710 -1.182213 -0.803613 7 6 0 -2.491062 0.662021 -0.360379 8 6 0 -2.490419 -0.664045 -0.359965 9 1 0 -1.568638 1.253692 -0.453386 10 1 0 -3.409909 1.256221 -0.267624 11 1 0 -3.408689 -1.259079 -0.266841 12 1 0 -1.567417 -1.254876 -0.452595 13 1 0 0.939361 -2.598182 0.469151 14 1 0 0.094540 -1.105943 1.167462 15 1 0 0.092885 1.105772 1.166808 16 1 0 0.937314 2.598876 0.469866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 H 2.114862 1.105279 0.000000 4 C 2.478057 1.449591 2.156941 0.000000 5 C 3.006333 2.478059 3.404079 1.335222 0.000000 6 H 3.404077 2.156941 2.366706 1.105279 2.114862 7 C 3.587525 4.222609 5.043153 4.444225 4.105875 8 C 4.105532 4.444295 5.345226 4.222316 3.587488 9 H 2.649681 3.349618 4.089585 3.854236 3.816225 10 H 4.372182 5.164856 5.939906 5.506361 5.165189 11 H 5.164773 5.506372 6.421431 5.164503 4.372005 12 H 3.815684 3.854159 4.760361 3.349170 2.649343 13 H 4.102323 3.474332 4.286988 2.130111 1.097713 14 H 2.802689 2.792404 3.865125 2.142761 1.098131 15 H 1.098132 2.142761 3.115237 2.792399 2.802682 16 H 1.097713 2.130111 2.465432 3.474331 4.102325 6 7 8 9 10 6 H 0.000000 7 C 5.344660 0.000000 8 C 5.042482 1.326067 0.000000 9 H 4.759896 1.099814 2.129818 0.000000 10 H 6.420887 1.098160 2.131059 1.850619 0.000000 11 H 5.939204 2.131059 1.098160 3.120032 2.515300 12 H 4.088870 2.129817 1.099816 2.508569 3.120032 13 H 2.465430 4.804670 4.023892 4.688078 5.857936 14 H 3.115236 3.485015 3.034850 3.310768 4.463233 15 H 3.865121 3.034139 3.483784 2.325418 3.788112 16 H 4.286986 4.024236 4.804646 2.990269 4.609226 11 12 13 14 15 11 H 0.000000 12 H 1.850623 0.000000 13 H 4.608733 2.989653 0.000000 14 H 3.788572 2.325697 1.851523 0.000000 15 H 4.461937 3.309340 3.862968 2.211716 0.000000 16 H 5.857839 4.687858 5.197058 3.862977 1.851525 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): 4.3793903 1.6997257 1.3051528 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 130.0802900005 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) = 0.747543126734E-01 A.U. after 9 cycles Convg = 0.3616D-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 0.000190625 -0.000001597 0.000072009 2 6 0.000107115 0.000000141 -0.000032105 3 1 0.000002164 0.000000060 -0.000010849 4 6 0.000106599 -0.000000120 -0.000032644 5 6 0.000190708 0.000001701 0.000072140 6 1 0.000002006 -0.000000064 -0.000011015 7 6 -0.000290334 0.000005834 -0.000041714 8 6 -0.000289639 -0.000005957 -0.000041255 9 1 -0.000025256 -0.000003549 0.000065151 10 1 -0.000023072 -0.000003529 -0.000072647 11 1 -0.000022967 0.000003400 -0.000072575 12 1 -0.000025150 0.000003657 0.000065223 13 1 0.000015190 0.000000137 0.000005387 14 1 0.000023443 0.000000226 0.000014791 15 1 0.000023315 -0.000000213 0.000014654 16 1 0.000015254 -0.000000129 0.000005451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290334 RMS 0.000079510 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000703 Magnitude of corrector gradient = 0.0005567966 Magnitude of analytic gradient = 0.0005508646 Magnitude of difference = 0.0000230123 Angle between gradients (degrees)= 2.3004 Pt 83 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 14.48916 # OF POINTS ALONG THE PATH = 83 # 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 0.893922 1.503405 0.521242 2 6 0 1.732044 0.725544 -0.168249 3 1 0 2.506581 1.184546 -0.809447 4 6 0 1.732455 -0.724052 -0.168641 5 6 0 0.895335 -1.502762 0.521111 6 1 0 2.506763 -1.182269 -0.810677 7 6 0 -2.505921 0.662014 -0.362570 8 6 0 -2.505242 -0.664045 -0.362132 9 1 0 -1.578451 1.253577 -0.414810 10 1 0 -3.429682 1.256282 -0.310773 11 1 0 -3.428394 -1.259221 -0.309945 12 1 0 -1.577162 -1.254692 -0.413975 13 1 0 0.948628 -2.598101 0.472492 14 1 0 0.109025 -1.105790 1.176904 15 1 0 0.107294 1.105628 1.176164 16 1 0 0.946619 2.598800 0.473246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335258 0.000000 3 H 2.114963 1.105316 0.000000 4 C 2.478031 1.449596 2.157000 0.000000 5 C 3.006167 2.478033 3.404133 1.335259 0.000000 6 H 3.404131 2.157001 2.366816 1.105318 2.114965 7 C 3.612200 4.242894 5.059438 4.463476 4.127432 8 C 4.127045 4.463535 5.360573 4.242536 3.612131 9 H 2.655416 3.361397 4.104630 3.864416 3.820075 10 H 4.409861 5.190898 5.957604 5.530785 5.197127 11 H 5.196671 5.530777 6.437812 5.190446 4.409603 12 H 3.819421 3.864267 4.773179 3.360852 2.655026 13 H 4.102161 3.474321 4.287075 2.130140 1.097712 14 H 2.802473 2.792384 3.865165 2.142834 1.098150 15 H 1.098150 2.142831 3.115358 2.792378 2.802464 16 H 1.097712 2.130141 2.465542 3.474320 4.102162 6 7 8 9 10 6 H 0.000000 7 C 5.359961 0.000000 8 C 5.058650 1.326060 0.000000 9 H 4.772738 1.101306 2.130490 0.000000 10 H 6.437222 1.099624 2.131873 1.854155 0.000000 11 H 5.956739 2.131870 1.099622 3.122089 2.515503 12 H 4.103786 2.130493 1.101310 2.508269 3.122094 13 H 2.465541 4.822820 4.045539 4.691360 5.885523 14 H 3.115361 3.511845 3.065642 3.308737 4.507219 15 H 3.865160 3.064863 3.510476 2.322676 3.839776 16 H 4.287073 4.045956 4.822796 2.995705 4.644250 11 12 13 14 15 11 H 0.000000 12 H 1.854158 0.000000 13 H 4.643611 2.995027 0.000000 14 H 3.840260 2.322992 1.851519 0.000000 15 H 4.505787 3.307120 3.862720 2.211419 0.000000 16 H 5.885444 4.691058 5.196902 3.862730 1.851519 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): 4.3751763 1.6814135 1.2947469 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 129.9221064019 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) = 0.747103660973E-01 A.U. after 11 cycles Convg = 0.2807D-08 -V/T = 1.0035 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.25D-01 Max=3.64D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.84D-02 Max=2.75D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.90D-03 Max=2.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.42D-04 Max=2.56D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.64D-05 Max=2.49D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.75D-06 Max=2.58D-05 LinEq1: Iter= 6 NonCon= 39 RMS=4.84D-07 Max=2.97D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.79D-08 Max=3.36D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.97D-09 Max=3.22D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.64 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000188439 -0.000034112 0.000058657 2 6 0.000067153 0.000027996 -0.000018685 3 1 -0.000021947 -0.000007401 0.000007289 4 6 0.000066474 -0.000028580 -0.000019163 5 6 0.000188458 0.000034696 0.000058806 6 1 -0.000022728 0.000007681 0.000007652 7 6 -0.000259396 0.000774868 -0.000037271 8 6 -0.000256714 -0.000774967 -0.000036313 9 1 -0.000992298 -0.000440060 0.000111490 10 1 0.000961983 -0.000451397 -0.000119342 11 1 0.000960700 0.000451360 -0.000119506 12 1 -0.000993568 0.000440086 0.000111312 13 1 0.000013324 0.000002066 0.000005760 14 1 0.000043740 -0.000006937 -0.000008461 15 1 0.000042919 0.000006685 -0.000007985 16 1 0.000013462 -0.000001986 0.000005760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000993568 RMS 0.000356558 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: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24978 NET REACTION COORDINATE UP TO THIS POINT = 14.73893 # 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 0.904646 1.503332 0.525702 2 6 0 1.737666 0.725545 -0.170003 3 1 0 2.507512 1.184593 -0.816762 4 6 0 1.738031 -0.724053 -0.170441 5 6 0 0.906064 -1.502682 0.525583 6 1 0 2.507536 -1.182322 -0.818159 7 6 0 -2.521871 0.662012 -0.365390 8 6 0 -2.521137 -0.664050 -0.364917 9 1 0 -1.594055 1.253384 -0.382863 10 1 0 -3.445743 1.256348 -0.348368 11 1 0 -3.444351 -1.259393 -0.347472 12 1 0 -1.592663 -1.254406 -0.381959 13 1 0 0.959123 -2.598028 0.476838 14 1 0 0.124494 -1.105686 1.186918 15 1 0 0.122640 1.105536 1.186041 16 1 0 0.957182 2.598733 0.477655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335246 0.000000 3 H 2.114943 1.105298 0.000000 4 C 2.477981 1.449598 2.157025 0.000000 5 C 3.006015 2.477983 3.404111 1.335246 0.000000 6 H 3.404109 2.157026 2.366915 1.105300 2.114944 7 C 3.639078 4.264489 5.076566 4.483966 4.150960 8 C 4.150510 4.484012 5.376705 4.264028 3.638956 9 H 2.670482 3.379984 4.125028 3.880488 3.830375 10 H 4.444197 5.213568 5.972084 5.552041 5.226305 11 H 5.225788 5.552006 6.451199 5.212966 4.443818 12 H 3.829559 3.880235 4.790533 3.379281 2.670001 13 H 4.102013 3.474287 4.287088 2.130129 1.097713 14 H 2.802288 2.792304 3.865085 2.142795 1.098099 15 H 1.098099 2.142792 3.115298 2.792298 2.802278 16 H 1.097713 2.130130 2.465529 3.474286 4.102014 6 7 8 9 10 6 H 0.000000 7 C 5.376012 0.000000 8 C 5.075587 1.326062 0.000000 9 H 4.790115 1.100394 2.129872 0.000000 10 H 6.450531 1.098665 2.131455 1.852011 0.000000 11 H 5.970967 2.131452 1.098664 3.120721 2.515742 12 H 4.123966 2.129874 1.100398 2.507791 3.120725 13 H 2.465528 4.842987 4.069524 4.700126 5.911009 14 H 3.115300 3.540857 3.098806 3.314036 4.547846 15 H 3.865079 3.097917 3.539274 2.330314 3.887225 16 H 4.287086 4.070064 4.842972 3.009862 4.676544 11 12 13 14 15 11 H 0.000000 12 H 1.852016 0.000000 13 H 4.675682 3.009063 0.000000 14 H 3.887754 2.330691 1.851460 0.000000 15 H 4.546205 3.312132 3.862520 2.211223 0.000000 16 H 5.910962 4.699716 5.196762 3.862531 1.851461 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): 4.3694750 1.6621563 1.2838348 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 129.7598496055 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) = 0.746623650033E-01 A.U. after 11 cycles Convg = 0.2759D-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=3.40D-04 Max=2.55D-03 LinEq1: Iter= 4 NonCon= 51 RMS=3.62D-05 Max=2.48D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.74D-06 Max=2.58D-05 LinEq1: Iter= 6 NonCon= 39 RMS=4.85D-07 Max=3.01D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.77D-08 Max=3.32D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.95D-09 Max=3.23D-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 0.000137355 -0.000021370 0.000030745 2 6 0.000056766 0.000018459 -0.000012538 3 1 -0.000011694 -0.000004380 0.000004500 4 6 0.000056026 -0.000019020 -0.000013068 5 6 0.000137370 0.000021915 0.000030850 6 1 -0.000012449 0.000004642 0.000004795 7 6 -0.000188576 0.000283822 -0.000017899 8 6 -0.000187000 -0.000283896 -0.000017316 9 1 -0.000375857 -0.000162505 0.000064409 10 1 0.000345763 -0.000165069 -0.000069426 11 1 0.000345207 0.000164768 -0.000069402 12 1 -0.000376430 0.000162805 0.000064422 13 1 0.000010225 0.000001121 0.000003368 14 1 0.000026833 -0.000003269 -0.000003598 15 1 0.000026091 0.000003058 -0.000003233 16 1 0.000010369 -0.000001081 0.000003392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000376430 RMS 0.000139138 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 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 0.903998 1.503334 0.525401 2 6 0 1.737061 0.725545 -0.170204 3 1 0 2.506874 1.184592 -0.816962 4 6 0 1.737430 -0.724053 -0.170637 5 6 0 0.905415 -1.502686 0.525280 6 1 0 2.506909 -1.182322 -0.818344 7 6 0 -2.520657 0.662012 -0.364891 8 6 0 -2.519925 -0.664047 -0.364419 9 1 0 -1.593401 1.253431 -0.376517 10 1 0 -3.444016 1.256329 -0.353889 11 1 0 -3.442627 -1.259376 -0.352995 12 1 0 -1.592011 -1.254447 -0.375616 13 1 0 0.958350 -2.598030 0.476409 14 1 0 0.123987 -1.105670 1.186740 15 1 0 0.122142 1.105519 1.185876 16 1 0 0.956405 2.598735 0.477221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 H 2.114887 1.105275 0.000000 4 C 2.477970 1.449598 2.157014 0.000000 5 C 3.006020 2.477972 3.404078 1.335222 0.000000 6 H 3.404075 2.157013 2.366914 1.105275 2.114886 7 C 3.637129 4.262641 5.074794 4.482212 4.149252 8 C 4.148803 4.482256 5.375032 4.262185 3.637008 9 H 2.667003 3.378344 4.124437 3.879080 3.827988 10 H 4.442903 5.211433 5.969311 5.550035 5.225194 11 H 5.224681 5.549999 6.448628 5.210836 4.442525 12 H 3.827173 3.878825 4.790048 3.377649 2.666528 13 H 4.102017 3.474284 4.287070 2.130123 1.097711 14 H 2.802265 2.792249 3.865006 2.142732 1.098080 15 H 1.098081 2.142731 3.115214 2.792243 2.802255 16 H 1.097711 2.130123 2.465494 3.474283 4.102019 6 7 8 9 10 6 H 0.000000 7 C 5.374348 0.000000 8 C 5.073827 1.326060 0.000000 9 H 4.789639 1.099871 2.129628 0.000000 10 H 6.447965 1.098147 2.131174 1.850756 0.000000 11 H 5.968205 2.131174 1.098146 3.119998 2.515706 12 H 4.123392 2.129628 1.099874 2.507879 3.119999 13 H 2.465492 4.841400 4.067638 4.698156 5.909849 14 H 3.115214 3.539266 3.096998 3.310370 4.547881 15 H 3.865000 3.096121 3.537697 2.325089 3.887301 16 H 4.287066 4.068170 4.841382 3.006696 4.675094 11 12 13 14 15 11 H 0.000000 12 H 1.850761 0.000000 13 H 4.674238 3.005912 0.000000 14 H 3.887820 2.325455 1.851451 0.000000 15 H 4.546255 3.308477 3.862495 2.211190 0.000000 16 H 5.909802 4.697741 5.196765 3.862506 1.851453 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): 4.3698683 1.6636918 1.2847151 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 129.7776265951 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) = 0.746606019271E-01 A.U. after 9 cycles Convg = 0.6788D-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 0.000136982 -0.000001102 0.000054337 2 6 0.000069335 0.000000229 -0.000026623 3 1 0.000000350 -0.000000005 -0.000008384 4 6 0.000068690 -0.000000251 -0.000027262 5 6 0.000137021 0.000001191 0.000054477 6 1 0.000000151 -0.000000001 -0.000008578 7 6 -0.000201828 0.000012310 -0.000029145 8 6 -0.000200990 -0.000012379 -0.000028624 9 1 -0.000032188 -0.000007059 0.000050794 10 1 -0.000001094 -0.000007398 -0.000056174 11 1 -0.000000974 0.000007271 -0.000056092 12 1 -0.000032067 0.000007174 0.000050874 13 1 0.000010976 0.000000098 0.000004177 14 1 0.000017364 0.000000109 0.000011065 15 1 0.000017210 -0.000000097 0.000010904 16 1 0.000011063 -0.000000092 0.000004255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201828 RMS 0.000056375 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000001468 Magnitude of corrector gradient = 0.0003989060 Magnitude of analytic gradient = 0.0003905782 Magnitude of difference = 0.0000440538 Angle between gradients (degrees)= 6.2825 Pt 85 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24904 NET REACTION COORDINATE UP TO THIS POINT = 14.98797 # OF POINTS ALONG THE PATH = 85 # 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 0.913744 1.503264 0.529516 2 6 0 1.741764 0.725546 -0.172253 3 1 0 2.506785 1.184638 -0.824720 4 6 0 1.742087 -0.724056 -0.172732 5 6 0 0.915163 -1.502610 0.529406 6 1 0 2.506662 -1.182376 -0.826269 7 6 0 -2.534769 0.662007 -0.367077 8 6 0 -2.533979 -0.664047 -0.366569 9 1 0 -1.606012 1.253329 -0.335692 10 1 0 -3.459475 1.256382 -0.399327 11 1 0 -3.457977 -1.259543 -0.398364 12 1 0 -1.604513 -1.254241 -0.334722 13 1 0 0.967598 -2.597959 0.480122 14 1 0 0.138835 -1.105538 1.196860 15 1 0 0.136869 1.105398 1.195859 16 1 0 0.965722 2.598669 0.480998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335269 0.000000 3 H 2.115008 1.105322 0.000000 4 C 2.477955 1.449602 2.157073 0.000000 5 C 3.005875 2.477957 3.404147 1.335270 0.000000 6 H 3.404145 2.157075 2.367015 1.105324 2.115011 7 C 3.661125 4.281440 5.089189 4.500049 4.170286 8 C 4.169772 4.500078 5.388584 4.280878 3.660949 9 H 2.675859 3.393062 4.142337 3.891834 3.834047 10 H 4.477582 5.233186 5.981836 5.570433 5.254716 11 H 5.254141 5.570368 6.460199 5.232429 4.477074 12 H 3.833061 3.891468 4.805309 3.392207 2.675290 13 H 4.101874 3.474279 4.287161 2.130156 1.097710 14 H 2.802085 2.792260 3.865084 2.142832 1.098111 15 H 1.098110 2.142827 3.115369 2.792252 2.802072 16 H 1.097710 2.130157 2.465615 3.474278 4.101876 6 7 8 9 10 6 H 0.000000 7 C 5.387822 0.000000 8 C 5.088030 1.326054 0.000000 9 H 4.804935 1.101471 2.130354 0.000000 10 H 6.459459 1.099729 2.132056 1.854558 0.000000 11 H 5.980465 2.132052 1.099726 3.122215 2.515926 12 H 4.141080 2.130358 1.101476 2.507570 3.122224 13 H 2.465614 4.859187 4.088758 4.703343 5.935347 14 H 3.115374 3.566269 3.127805 3.310205 4.590677 15 H 3.865078 3.126822 3.564484 2.324901 3.937144 16 H 4.287160 4.089417 4.859176 3.015084 4.707342 11 12 13 14 15 11 H 0.000000 12 H 1.854563 0.000000 13 H 4.706251 3.014184 0.000000 14 H 3.937704 2.325321 1.851454 0.000000 15 H 4.588835 3.308018 3.862285 2.210937 0.000000 16 H 5.935333 4.702810 5.196628 3.862298 1.851454 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): 4.3639942 1.6468141 1.2751703 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 129.6239551011 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) = 0.746329453190E-01 A.U. after 11 cycles Convg = 0.3175D-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=2.48D-04 LinEq1: Iter= 5 NonCon= 51 RMS=3.74D-06 Max=2.59D-05 LinEq1: Iter= 6 NonCon= 39 RMS=4.89D-07 Max=3.05D-06 LinEq1: Iter= 7 NonCon= 5 RMS=5.75D-08 Max=3.28D-07 LinEq1: Iter= 8 NonCon= 0 RMS=5.94D-09 Max=3.21D-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 0.000137426 -0.000042713 0.000029279 2 6 0.000027085 0.000036432 -0.000003140 3 1 -0.000027936 -0.000009176 0.000015871 4 6 0.000026146 -0.000037508 -0.000003663 5 6 0.000137381 0.000043674 0.000029440 6 1 -0.000029243 0.000009698 0.000016642 7 6 -0.000171736 0.000841538 -0.000024778 8 6 -0.000168190 -0.000841597 -0.000023481 9 1 -0.001075604 -0.000477169 0.000002716 10 1 0.001062140 -0.000491632 -0.000006933 11 1 0.001060363 0.000491550 -0.000007262 12 1 -0.001077358 0.000477250 0.000002365 13 1 0.000008911 0.000002414 0.000004026 14 1 0.000041422 -0.000008251 -0.000018001 15 1 0.000040061 0.000007791 -0.000017074 16 1 0.000009131 -0.000002302 0.000003995 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077358 RMS 0.000382929 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 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 0.913479 1.503270 0.529396 2 6 0 1.741613 0.725545 -0.172142 3 1 0 2.506766 1.184635 -0.824373 4 6 0 1.741931 -0.724056 -0.172625 5 6 0 0.914898 -1.502615 0.529286 6 1 0 2.506625 -1.182373 -0.825937 7 6 0 -2.534362 0.662008 -0.367057 8 6 0 -2.533565 -0.664048 -0.366545 9 1 0 -1.607577 1.253340 -0.334102 10 1 0 -3.457104 1.256350 -0.400932 11 1 0 -3.455592 -1.259525 -0.399962 12 1 0 -1.606065 -1.254238 -0.333126 13 1 0 0.967363 -2.597964 0.480035 14 1 0 0.138411 -1.105544 1.196469 15 1 0 0.136432 1.105406 1.195457 16 1 0 0.965497 2.598674 0.480917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335221 0.000000 3 H 2.114895 1.105273 0.000000 4 C 2.477931 1.449601 2.157046 0.000000 5 C 3.005885 2.477934 3.404078 1.335221 0.000000 6 H 3.404074 2.157045 2.367009 1.105273 2.114894 7 C 3.660459 4.280887 5.088737 4.499518 4.169703 8 C 4.169184 4.499546 5.388151 4.280313 3.660274 9 H 2.676531 3.394388 4.144020 3.892990 3.834529 10 H 4.475319 5.230751 5.979313 5.568133 5.252771 11 H 5.252192 5.568065 6.457844 5.229977 4.474794 12 H 3.833523 3.892610 4.806746 3.393513 2.675949 13 H 4.101884 3.474264 4.287108 2.130129 1.097710 14 H 2.802076 2.792176 3.864949 2.142716 1.098058 15 H 1.098060 2.142714 3.115200 2.792168 2.802065 16 H 1.097710 2.130130 2.465522 3.474262 4.101886 6 7 8 9 10 6 H 0.000000 7 C 5.387380 0.000000 8 C 5.087555 1.326057 0.000000 9 H 4.806377 1.099859 2.129527 0.000000 10 H 6.457094 1.098109 2.131206 1.850737 0.000000 11 H 5.977913 2.131205 1.098109 3.119934 2.515876 12 H 4.142734 2.129527 1.099863 2.507579 3.119936 13 H 2.465519 4.858710 4.088181 4.703794 5.933612 14 H 3.115200 3.565469 3.126881 3.309903 4.588895 15 H 3.864942 3.125890 3.563664 2.324436 3.935066 16 H 4.287104 4.088856 4.858702 3.015773 4.705198 11 12 13 14 15 11 H 0.000000 12 H 1.850742 0.000000 13 H 4.704078 3.014856 0.000000 14 H 3.935627 2.324858 1.851420 0.000000 15 H 4.587036 3.307685 3.862282 2.210951 0.000000 16 H 5.933605 4.703246 5.196638 3.862295 1.851422 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): 4.3642795 1.6473829 1.2754845 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 129.6368811298 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) = 0.746251961165E-01 A.U. after 9 cycles Convg = 0.3829D-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 0.000113810 -0.000000676 0.000048535 2 6 0.000053189 0.000000070 -0.000023075 3 1 -0.000000262 0.000000008 -0.000007314 4 6 0.000052451 -0.000000103 -0.000023793 5 6 0.000113818 0.000000762 0.000048690 6 1 -0.000000476 -0.000000021 -0.000007530 7 6 -0.000163267 -0.000002822 -0.000026734 8 6 -0.000162400 0.000002769 -0.000026194 9 1 -0.000015136 0.000001043 0.000037498 10 1 -0.000012118 0.000001146 -0.000042236 11 1 -0.000011955 -0.000001293 -0.000042143 12 1 -0.000014974 -0.000000905 0.000037591 13 1 0.000009261 0.000000057 0.000003869 14 1 0.000014429 0.000000054 0.000009530 15 1 0.000014272 -0.000000038 0.000009353 16 1 0.000009358 -0.000000051 0.000003952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163267 RMS 0.000045596 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = 0.0000000042 Magnitude of corrector gradient = 0.0003173226 Magnitude of analytic gradient = 0.0003158977 Magnitude of difference = 0.0000072547 Angle between gradients (degrees)= 1.2873 Pt 86 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 0.914389 1.503274 0.529353 2 6 0 1.742512 0.725544 -0.172182 3 1 0 2.507806 1.184631 -0.824239 4 6 0 1.742816 -0.724056 -0.172679 5 6 0 0.915806 -1.502618 0.529246 6 1 0 2.507620 -1.182373 -0.825853 7 6 0 -2.536094 0.662008 -0.366994 8 6 0 -2.535283 -0.664049 -0.366475 9 1 0 -1.609527 1.253304 -0.340759 10 1 0 -3.458566 1.256387 -0.393986 11 1 0 -3.457028 -1.259576 -0.393002 12 1 0 -1.607989 -1.254189 -0.339767 13 1 0 0.968474 -2.597967 0.480204 14 1 0 0.139016 -1.105574 1.196075 15 1 0 0.137007 1.105440 1.195022 16 1 0 0.966632 2.598679 0.481106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335216 0.000000 3 H 2.114881 1.105266 0.000000 4 C 2.477930 1.449600 2.157041 0.000000 5 C 3.005892 2.477933 3.404070 1.335217 0.000000 6 H 3.404066 2.157040 2.367004 1.105267 2.114881 7 C 3.662922 4.283510 5.091476 4.502000 4.171866 8 C 4.171335 4.502028 5.390725 4.282907 3.662722 9 H 2.681367 3.397516 4.146190 3.895691 3.837879 10 H 4.476186 5.232801 5.982295 5.570054 5.253531 11 H 5.252939 5.569980 6.460600 5.231989 4.475633 12 H 3.836843 3.895290 4.808568 3.396595 2.680754 13 H 4.101892 3.474259 4.287093 2.130119 1.097711 14 H 2.802108 2.792190 3.864955 2.142713 1.098047 15 H 1.098048 2.142712 3.115185 2.792182 2.802097 16 H 1.097711 2.130120 2.465497 3.474257 4.101894 6 7 8 9 10 6 H 0.000000 7 C 5.389929 0.000000 8 C 5.090241 1.326057 0.000000 9 H 4.808194 1.099475 2.129303 0.000000 10 H 6.459832 1.097711 2.131028 1.849808 0.000000 11 H 5.980831 2.131028 1.097711 3.119384 2.515963 12 H 4.144837 2.129303 1.099479 2.507494 3.119385 13 H 2.465495 4.860780 4.090626 4.706629 5.934554 14 H 3.115184 3.567036 3.128639 3.314146 4.588000 15 H 3.864948 3.127618 3.565178 2.330422 3.933939 16 H 4.287090 4.091339 4.860782 3.020280 4.706369 11 12 13 14 15 11 H 0.000000 12 H 1.849813 0.000000 13 H 4.705194 3.019314 0.000000 14 H 3.934515 2.330863 1.851407 0.000000 15 H 4.586088 3.311863 3.862321 2.211015 0.000000 16 H 5.934557 4.706070 5.196647 3.862334 1.851410 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): 4.3642978 1.6454189 1.2743027 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 129.6201034116 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) = 0.746261156282E-01 A.U. after 10 cycles Convg = 0.1390D-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 0.000093949 0.000003598 0.000031767 2 6 0.000057846 -0.000003130 -0.000017998 3 1 0.000004532 0.000001087 -0.000008313 4 6 0.000057117 0.000003048 -0.000018718 5 6 0.000093944 -0.000003470 0.000031909 6 1 0.000004253 -0.000001071 -0.000008514 7 6 -0.000140704 -0.000203515 -0.000014985 8 6 -0.000140177 0.000203456 -0.000014631 9 1 0.000243238 0.000114337 0.000052285 10 1 -0.000276689 0.000119850 -0.000056618 11 1 -0.000276293 -0.000120273 -0.000056413 12 1 0.000243597 -0.000113914 0.000052488 13 1 0.000008519 -0.000000284 0.000002412 14 1 0.000009223 0.000001477 0.000011499 15 1 0.000009017 -0.000001473 0.000011326 16 1 0.000008629 0.000000276 0.000002504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276689 RMS 0.000100895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006399 Magnitude of corrector gradient = 0.0002515468 Magnitude of analytic gradient = 0.0006990225 Magnitude of difference = 0.0006373309 Angle between gradients (degrees)= 65.5213 Pt 86 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 0.913273 1.503275 0.529216 2 6 0 1.741634 0.725545 -0.172050 3 1 0 2.506988 1.184632 -0.824052 4 6 0 1.741950 -0.724056 -0.172534 5 6 0 0.914691 -1.502621 0.529106 6 1 0 2.506843 -1.182371 -0.825620 7 6 0 -2.534176 0.662006 -0.366960 8 6 0 -2.533376 -0.664047 -0.366448 9 1 0 -1.606960 1.253370 -0.333458 10 1 0 -3.457375 1.256360 -0.401424 11 1 0 -3.455857 -1.259540 -0.400453 12 1 0 -1.605442 -1.254263 -0.332480 13 1 0 0.967150 -2.597968 0.479838 14 1 0 0.138035 -1.105550 1.196103 15 1 0 0.136054 1.105412 1.195086 16 1 0 0.965288 2.598679 0.480722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335222 0.000000 3 H 2.114898 1.105276 0.000000 4 C 2.477935 1.449601 2.157046 0.000000 5 C 3.005896 2.477938 3.404081 1.335222 0.000000 6 H 3.404077 2.157045 2.367003 1.105276 2.114897 7 C 3.660023 4.280721 5.088753 4.499358 4.169320 8 C 4.168799 4.499385 5.388161 4.280142 3.659835 9 H 2.675487 3.393778 4.143667 3.892468 3.833827 10 H 4.475447 5.231068 5.979748 5.568431 5.252887 11 H 5.252307 5.568361 6.458245 5.230286 4.474914 12 H 3.832814 3.892081 4.806447 3.392895 2.674899 13 H 4.101895 3.474266 4.287108 2.130130 1.097710 14 H 2.802089 2.792182 3.864957 2.142720 1.098065 15 H 1.098066 2.142719 3.115208 2.792175 2.802078 16 H 1.097709 2.130130 2.465523 3.474265 4.101897 6 7 8 9 10 6 H 0.000000 7 C 5.387390 0.000000 8 C 5.087564 1.326053 0.000000 9 H 4.806083 1.100256 2.129747 0.000000 10 H 6.457495 1.098518 2.131422 1.851665 0.000000 11 H 5.978337 2.131422 1.098517 3.120518 2.515902 12 H 4.142371 2.129747 1.100259 2.507634 3.120519 13 H 2.465521 4.858373 4.087779 4.703223 5.933709 14 H 3.115207 3.564846 3.126168 3.308937 4.588865 15 H 3.864951 3.125177 3.563037 2.323024 3.935018 16 H 4.287104 4.088461 4.858366 3.014830 4.705310 11 12 13 14 15 11 H 0.000000 12 H 1.851671 0.000000 13 H 4.704179 3.013907 0.000000 14 H 3.935576 2.323444 1.851427 0.000000 15 H 4.587000 3.306710 3.862295 2.210963 0.000000 16 H 5.933704 4.702670 5.196648 3.862308 1.851429 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): 4.3645812 1.6475958 1.2755825 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 129.6376060650 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) = 0.746258379176E-01 A.U. after 10 cycles Convg = 0.1962D-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 0.000116125 -0.000002750 0.000052716 2 6 0.000053259 0.000001345 -0.000024205 3 1 -0.000002165 -0.000000584 -0.000006620 4 6 0.000052545 -0.000001318 -0.000024961 5 6 0.000116109 0.000002778 0.000052914 6 1 -0.000002314 0.000000540 -0.000006899 7 6 -0.000173584 0.000212584 -0.000030070 8 6 -0.000172150 -0.000212627 -0.000029305 9 1 -0.000277012 -0.000119179 0.000027056 10 1 0.000256943 -0.000125427 -0.000030802 11 1 0.000256807 0.000125548 -0.000030826 12 1 -0.000277104 0.000119041 0.000027037 13 1 0.000008934 0.000000293 0.000004022 14 1 0.000017347 -0.000000903 0.000008026 15 1 0.000017232 0.000000929 0.000007804 16 1 0.000009029 -0.000000269 0.000004112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277104 RMS 0.000106169 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000011312 Magnitude of corrector gradient = 0.0003521748 Magnitude of analytic gradient = 0.0007355589 Magnitude of difference = 0.0006643823 Angle between gradients (degrees)= 64.4232 Pt 86 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 0.914014 1.503273 0.529514 2 6 0 1.741984 0.725545 -0.172217 3 1 0 2.507063 1.184633 -0.824537 4 6 0 1.742295 -0.724056 -0.172707 5 6 0 0.915433 -1.502618 0.529405 6 1 0 2.506900 -1.182373 -0.826125 7 6 0 -2.535247 0.662008 -0.367110 8 6 0 -2.534442 -0.664048 -0.366595 9 1 0 -1.608562 1.253319 -0.337931 10 1 0 -3.457852 1.256375 -0.397104 11 1 0 -3.456325 -1.259558 -0.396127 12 1 0 -1.607036 -1.254210 -0.336947 13 1 0 0.967996 -2.597967 0.480253 14 1 0 0.138927 -1.105564 1.196575 15 1 0 0.136933 1.105427 1.195542 16 1 0 0.966141 2.598678 0.481145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335223 0.000000 3 H 2.114898 1.105274 0.000000 4 C 2.477934 1.449600 2.157045 0.000000 5 C 3.005891 2.477936 3.404080 1.335223 0.000000 6 H 3.404076 2.157045 2.367006 1.105274 2.114897 7 C 3.661839 4.282140 5.089918 4.500703 4.170915 8 C 4.170389 4.500730 5.389259 4.281550 3.661646 9 H 2.679241 3.395904 4.144861 3.894298 3.836406 10 H 4.475801 5.231696 5.980640 5.569020 5.253197 11 H 5.252610 5.568948 6.459072 5.230901 4.475260 12 H 3.835382 3.893905 4.807443 3.395004 2.678641 13 H 4.101891 3.474263 4.287105 2.130127 1.097711 14 H 2.802100 2.792193 3.864967 2.142725 1.098057 15 H 1.098058 2.142724 3.115207 2.792186 2.802088 16 H 1.097710 2.130127 2.465516 3.474262 4.101893 6 7 8 9 10 6 H 0.000000 7 C 5.388477 0.000000 8 C 5.088709 1.326057 0.000000 9 H 4.807074 1.099657 2.129407 0.000000 10 H 6.458314 1.097895 2.131113 1.850239 0.000000 11 H 5.979207 2.131113 1.097894 3.119642 2.515934 12 H 4.143540 2.129407 1.099660 2.507530 3.119644 13 H 2.465514 4.859852 4.089531 4.705367 5.934125 14 H 3.115207 3.566598 3.128152 3.312515 4.588615 15 H 3.864960 3.127146 3.564766 2.328124 3.934689 16 H 4.287101 4.090225 4.859848 3.018273 4.705827 11 12 13 14 15 11 H 0.000000 12 H 1.850244 0.000000 13 H 4.704678 3.017331 0.000000 14 H 3.935257 2.328555 1.851415 0.000000 15 H 4.586727 3.310262 3.862309 2.210993 0.000000 16 H 5.934121 4.704812 5.196645 3.862322 1.851417 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): 4.3640342 1.6463702 1.2748961 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 129.6277440658 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) = 0.746255444502E-01 A.U. after 9 cycles Convg = 0.6522D-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 0.000104414 -0.000002534 0.000036679 2 6 0.000053254 0.000001916 -0.000018210 3 1 -0.000000079 -0.000000279 -0.000005535 4 6 0.000052506 -0.000002030 -0.000018926 5 6 0.000104420 0.000002689 0.000036828 6 1 -0.000000376 0.000000305 -0.000005694 7 6 -0.000148507 -0.000108775 -0.000019253 8 6 -0.000147848 0.000108718 -0.000018822 9 1 0.000122345 0.000060482 0.000046143 10 1 -0.000154465 0.000064594 -0.000051023 11 1 -0.000154173 -0.000064890 -0.000050869 12 1 0.000122610 -0.000060188 0.000046293 13 1 0.000009052 0.000000084 0.000003230 14 1 0.000013961 0.000000095 0.000007985 15 1 0.000013727 -0.000000104 0.000007864 16 1 0.000009159 -0.000000081 0.000003311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154465 RMS 0.000064971 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000006219 Magnitude of corrector gradient = 0.0002804486 Magnitude of analytic gradient = 0.0004501317 Magnitude of difference = 0.0003412858 Angle between gradients (degrees)= 49.2540 Pt 86 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 0.913524 1.503276 0.529207 2 6 0 1.741865 0.725545 -0.172073 3 1 0 2.507237 1.184631 -0.824046 4 6 0 1.742178 -0.724056 -0.172561 5 6 0 0.914942 -1.502621 0.529098 6 1 0 2.507081 -1.182370 -0.825627 7 6 0 -2.534642 0.662007 -0.366934 8 6 0 -2.533839 -0.664047 -0.366419 9 1 0 -1.607666 1.253359 -0.335057 10 1 0 -3.457589 1.256361 -0.399729 11 1 0 -3.456066 -1.259542 -0.398754 12 1 0 -1.606144 -1.254250 -0.334075 13 1 0 0.967457 -2.597969 0.479888 14 1 0 0.138225 -1.105558 1.196017 15 1 0 0.136237 1.105421 1.194990 16 1 0 0.965600 2.598680 0.480777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335218 0.000000 3 H 2.114888 1.105271 0.000000 4 C 2.477933 1.449601 2.157043 0.000000 5 C 3.005898 2.477936 3.404075 1.335218 0.000000 6 H 3.404070 2.157042 2.367001 1.105271 2.114887 7 C 3.660690 4.281415 5.089463 4.500015 4.169906 8 C 4.169383 4.500042 5.388830 4.280830 3.660498 9 H 2.676904 3.394777 4.144426 3.893331 3.834806 10 H 4.475547 5.231435 5.980330 5.568773 5.252973 11 H 5.252390 5.568702 6.458781 5.230645 4.475010 12 H 3.833788 3.892941 4.807090 3.393884 2.676309 13 H 4.101897 3.474263 4.287100 2.130125 1.097710 14 H 2.802095 2.792179 3.864949 2.142711 1.098057 15 H 1.098058 2.142710 3.115193 2.792172 2.802084 16 H 1.097710 2.130126 2.465511 3.474262 4.101899 6 7 8 9 10 6 H 0.000000 7 C 5.388051 0.000000 8 C 5.088262 1.326054 0.000000 9 H 4.806722 1.099998 2.129607 0.000000 10 H 6.458025 1.098255 2.131288 1.851055 0.000000 11 H 5.978905 2.131288 1.098254 3.120146 2.515904 12 H 4.143116 2.129607 1.100002 2.507609 3.120148 13 H 2.465508 4.858934 4.088443 4.704054 5.933853 14 H 3.115192 3.565293 3.126670 3.310107 4.588566 15 H 3.864943 3.125670 3.563471 2.324678 3.934654 16 H 4.287096 4.089132 4.858930 3.016152 4.705498 11 12 13 14 15 11 H 0.000000 12 H 1.851060 0.000000 13 H 4.704355 3.015218 0.000000 14 H 3.935217 2.325105 1.851421 0.000000 15 H 4.586689 3.307866 3.862304 2.210979 0.000000 16 H 5.933851 4.703500 5.196650 3.862317 1.851423 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): 4.3645798 1.6470775 1.2752716 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 129.6338811434 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) = 0.746254065863E-01 A.U. after 9 cycles Convg = 0.3798D-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 0.000110852 0.000001117 0.000049395 2 6 0.000055536 -0.000001721 -0.000024253 3 1 0.000000898 0.000000366 -0.000008250 4 6 0.000054804 0.000001729 -0.000025014 5 6 0.000110845 -0.000001071 0.000049581 6 1 0.000000723 -0.000000396 -0.000008515 7 6 -0.000166176 0.000076106 -0.000026730 8 6 -0.000164998 -0.000076156 -0.000026080 9 1 -0.000106092 -0.000042448 0.000035338 10 1 0.000082997 -0.000045169 -0.000039165 11 1 0.000083011 0.000045097 -0.000039119 12 1 -0.000106060 0.000042511 0.000035386 13 1 0.000008536 0.000000000 0.000003459 14 1 0.000013309 0.000000228 0.000010318 15 1 0.000013181 -0.000000204 0.000010097 16 1 0.000008634 0.000000011 0.000003552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166176 RMS 0.000056828 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Error in corrector energy = -0.0000002139 Magnitude of corrector gradient = 0.0003288655 Magnitude of analytic gradient = 0.0003937174 Magnitude of difference = 0.0002386481 Angle between gradients (degrees)= 37.2207 Pt 86 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: 2 CHANGE IN THE REACTION COORDINATE = 0.24831 NET REACTION COORDINATE UP TO THIS POINT = 15.23628 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 6 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0001174 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.111660 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03703 -15.23628 2 -0.03700 -14.98797 3 -0.03696 -14.73893 4 -0.03691 -14.48916 5 -0.03685 -14.23968 6 -0.03679 -13.98988 7 -0.03672 -13.74014 8 -0.03665 -13.49031 9 -0.03657 -13.24048 10 -0.03649 -12.99064 11 -0.03640 -12.74080 12 -0.03631 -12.49095 13 -0.03621 -12.24109 14 -0.03612 -11.99124 15 -0.03601 -11.74137 16 -0.03590 -11.49151 17 -0.03578 -11.24165 18 -0.03566 -10.99180 19 -0.03553 -10.74197 20 -0.03540 -10.49215 21 -0.03526 -10.24233 22 -0.03511 -9.99250 23 -0.03495 -9.74265 24 -0.03479 -9.49279 25 -0.03463 -9.24292 26 -0.03446 -8.99305 27 -0.03428 -8.74319 28 -0.03410 -8.49333 29 -0.03392 -8.24347 30 -0.03373 -7.99362 31 -0.03354 -7.74376 32 -0.03334 -7.49390 33 -0.03313 -7.24403 34 -0.03292 -6.99417 35 -0.03270 -6.74430 36 -0.03246 -6.49443 37 -0.03222 -6.24456 38 -0.03196 -5.99469 39 -0.03169 -5.74482 40 -0.03140 -5.49496 41 -0.03109 -5.24511 42 -0.03075 -4.99528 43 -0.03039 -4.74545 44 -0.02999 -4.49565 45 -0.02955 -4.24587 46 -0.02904 -3.99609 47 -0.02846 -3.74632 48 -0.02778 -3.49654 49 -0.02697 -3.24673 50 -0.02600 -2.99689 51 -0.02484 -2.74704 52 -0.02347 -2.49717 53 -0.02185 -2.24729 54 -0.01995 -1.99742 55 -0.01775 -1.74757 56 -0.01524 -1.49774 57 -0.01242 -1.24794 58 -0.00937 -0.99816 59 -0.00622 -0.74838 60 -0.00323 -0.49864 61 -0.00092 -0.24898 62 0.00000 0.00000 63 -0.00120 0.24968 64 -0.00480 0.49951 65 -0.01050 0.74935 66 -0.01774 0.99919 67 -0.02607 1.24903 68 -0.03516 1.49887 69 -0.04479 1.74872 70 -0.05477 1.99857 71 -0.06494 2.24844 72 -0.07508 2.49831 73 -0.08495 2.74819 74 -0.09425 2.99807 75 -0.10262 3.24794 76 -0.10966 3.49778 77 -0.11494 3.74745 78 -0.11815 3.99581 79 -0.11959 4.23446 80 -0.12044 4.48205 81 -0.12110 4.73186 82 -0.12162 4.98176 83 -0.12201 5.23165 84 -0.12230 5.48155 85 -0.12249 5.73145 86 -0.12261 5.98137 87 -0.12265 6.23133 -------------------------------------------------------------------------- Total number of points: 86 Total number of gradient calculations: 96 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 0.913524 1.503276 0.529207 2 6 0 1.741865 0.725545 -0.172073 3 1 0 2.507237 1.184631 -0.824046 4 6 0 1.742178 -0.724056 -0.172561 5 6 0 0.914942 -1.502621 0.529098 6 1 0 2.507081 -1.182370 -0.825627 7 6 0 -2.534642 0.662007 -0.366934 8 6 0 -2.533839 -0.664047 -0.366419 9 1 0 -1.607666 1.253359 -0.335057 10 1 0 -3.457589 1.256361 -0.399729 11 1 0 -3.456066 -1.259542 -0.398754 12 1 0 -1.606144 -1.254250 -0.334075 13 1 0 0.967457 -2.597969 0.479888 14 1 0 0.138225 -1.105558 1.196017 15 1 0 0.136237 1.105421 1.194990 16 1 0 0.965600 2.598680 0.480777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335218 0.000000 3 H 2.114888 1.105271 0.000000 4 C 2.477933 1.449601 2.157043 0.000000 5 C 3.005898 2.477936 3.404075 1.335218 0.000000 6 H 3.404070 2.157042 2.367001 1.105271 2.114887 7 C 3.660690 4.281415 5.089463 4.500015 4.169906 8 C 4.169383 4.500042 5.388830 4.280830 3.660498 9 H 2.676904 3.394777 4.144426 3.893331 3.834806 10 H 4.475547 5.231435 5.980330 5.568773 5.252973 11 H 5.252390 5.568702 6.458781 5.230645 4.475010 12 H 3.833788 3.892941 4.807090 3.393884 2.676309 13 H 4.101897 3.474263 4.287100 2.130125 1.097710 14 H 2.802095 2.792179 3.864949 2.142711 1.098057 15 H 1.098058 2.142710 3.115193 2.792172 2.802084 16 H 1.097710 2.130126 2.465511 3.474262 4.101899 6 7 8 9 10 6 H 0.000000 7 C 5.388051 0.000000 8 C 5.088262 1.326054 0.000000 9 H 4.806722 1.099998 2.129607 0.000000 10 H 6.458025 1.098255 2.131288 1.851055 0.000000 11 H 5.978905 2.131288 1.098254 3.120146 2.515904 12 H 4.143116 2.129607 1.100002 2.507609 3.120148 13 H 2.465508 4.858934 4.088443 4.704054 5.933853 14 H 3.115192 3.565293 3.126670 3.310107 4.588566 15 H 3.864943 3.125670 3.563471 2.324678 3.934654 16 H 4.287096 4.089132 4.858930 3.016152 4.705498 11 12 13 14 15 11 H 0.000000 12 H 1.851060 0.000000 13 H 4.704355 3.015218 0.000000 14 H 3.935217 2.325105 1.851421 0.000000 15 H 4.586689 3.307866 3.862304 2.210979 0.000000 16 H 5.933851 4.703500 5.196650 3.862317 1.851423 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): 4.3645798 1.6470775 1.2752716 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.32930 -1.21612 -1.12679 -0.88987 -0.80268 Alpha occ. eigenvalues -- -0.70179 -0.62133 -0.58093 -0.55062 -0.52237 Alpha occ. eigenvalues -- -0.51509 -0.45111 -0.44237 -0.43835 -0.43117 Alpha occ. eigenvalues -- -0.38597 -0.34459 Alpha virt. eigenvalues -- 0.01557 0.05449 0.08364 0.14373 0.14418 Alpha virt. eigenvalues -- 0.14964 0.15621 0.16358 0.16810 0.18596 Alpha virt. eigenvalues -- 0.18771 0.18918 0.20632 0.20691 0.20958 Alpha virt. eigenvalues -- 0.21475 0.21861 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.211700 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.135196 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.879812 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.135192 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.211703 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.879812 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.221230 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.221231 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.887290 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.892107 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892106 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887287 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.886959 0.000000 0.000000 0.000000 14 H 0.000000 0.885710 0.000000 0.000000 15 H 0.000000 0.000000 0.885706 0.000000 16 H 0.000000 0.000000 0.000000 0.886959 Mulliken atomic charges: 1 1 C -0.211700 2 C -0.135196 3 H 0.120188 4 C -0.135192 5 C -0.211703 6 H 0.120188 7 C -0.221230 8 C -0.221231 9 H 0.112710 10 H 0.107893 11 H 0.107894 12 H 0.112713 13 H 0.113041 14 H 0.114290 15 H 0.114294 16 H 0.113041 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015634 2 C -0.015008 4 C -0.015003 5 C 0.015628 7 C -0.000627 8 C -0.000624 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.211700 2 C -0.135196 3 H 0.120188 4 C -0.135192 5 C -0.211703 6 H 0.120188 7 C -0.221230 8 C -0.221231 9 H 0.112710 10 H 0.107893 11 H 0.107894 12 H 0.112713 13 H 0.113041 14 H 0.114290 15 H 0.114294 16 H 0.113041 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.015634 2 C -0.015008 3 H 0.000000 4 C -0.015003 5 C 0.015628 6 H 0.000000 7 C -0.000627 8 C -0.000624 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0274 Y= 0.0000 Z= 0.0254 Tot= 0.0374 N-N= 1.296338811434D+02 E-N=-2.152846735996D+02 KE=-2.113295392104D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 31.414 -0.012 56.846 -13.868 -0.012 19.554 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000110852 0.000001117 0.000049395 2 6 0.000055536 -0.000001721 -0.000024253 3 1 0.000000898 0.000000366 -0.000008250 4 6 0.000054804 0.000001729 -0.000025014 5 6 0.000110845 -0.000001071 0.000049581 6 1 0.000000723 -0.000000396 -0.000008515 7 6 -0.000166176 0.000076106 -0.000026730 8 6 -0.000164998 -0.000076156 -0.000026080 9 1 -0.000106092 -0.000042448 0.000035338 10 1 0.000082997 -0.000045169 -0.000039165 11 1 0.000083011 0.000045097 -0.000039119 12 1 -0.000106060 0.000042511 0.000035386 13 1 0.000008536 0.000000000 0.000003459 14 1 0.000013309 0.000000228 0.000010318 15 1 0.000013181 -0.000000204 0.000010097 16 1 0.000008634 0.000000011 0.000003552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166176 RMS 0.000056828 This type of calculation cannot be archived. THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 2 minutes 57.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 18:02:08 2013.