Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/84991/Gau-10669.inp" -scrdir="/home/scan-user-1/run/84991/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10670. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 4-Dec-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5946331.cx1b/rwf --------------------------------------------------- # irc=(maxpoints=50,calcall) ram1 geom=connectivity --------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=50,44=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=2,116=1,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=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=10,26=1,42=50,44=3,71=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1,135=20,140=1/1,2,3; 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=1,13=1/2; 7/10=1,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=50,44=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; 99/5=20/99; ------ da irc ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.38364 -1.41426 0.51229 C 1.25505 -0.69879 -0.28664 C 1.25512 0.6987 -0.28667 C 0.38379 1.41424 0.5123 C -1.45602 -0.69141 -0.25209 C -1.45599 0.69153 -0.25208 H -1.30066 1.24151 -1.19154 H -1.30068 -1.24134 -1.19158 H 0.27209 -2.49821 0.37023 H 1.84304 -1.22277 -1.05721 H 1.84311 1.22261 -1.05728 H 0.08945 1.04726 1.50748 H 0.27232 2.49819 0.37029 H 0.08937 -1.04737 1.50752 H -2.00078 1.24149 0.52973 H -2.00087 -1.24138 0.52967 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 = 50 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 = Analytic at all predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383638 -1.414264 0.512288 2 6 0 1.255052 -0.698794 -0.286640 3 6 0 1.255122 0.698699 -0.286666 4 6 0 0.383792 1.414238 0.512302 5 6 0 -1.456016 -0.691409 -0.252092 6 6 0 -1.455989 0.691531 -0.252075 7 1 0 -1.300656 1.241509 -1.191541 8 1 0 -1.300678 -1.241340 -1.191581 9 1 0 0.272091 -2.498207 0.370227 10 1 0 1.843038 -1.222770 -1.057211 11 1 0 1.843106 1.222612 -1.057278 12 1 0 0.089454 1.047261 1.507483 13 1 0 0.272324 2.498192 0.370292 14 1 0 0.089373 -1.047374 1.507519 15 1 0 -2.000782 1.241494 0.529730 16 1 0 -2.000867 -1.241375 0.529667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381863 0.000000 3 C 2.421244 1.397493 0.000000 4 C 2.828502 2.421220 1.381869 0.000000 5 C 2.119227 2.711298 3.046944 2.898783 0.000000 6 C 2.898767 3.046956 2.711341 2.119286 1.382940 7 H 3.576732 3.333956 2.765039 2.402141 2.154733 8 H 2.402081 2.764965 3.333877 3.576696 1.099633 9 H 1.098889 2.153038 3.408528 3.916617 2.576461 10 H 2.151708 1.101843 2.152075 3.398026 3.437196 11 H 3.398043 2.152090 1.101841 2.151720 3.898206 12 H 2.671341 2.761558 2.167775 1.100769 2.916771 13 H 3.916614 3.408524 2.153058 1.098885 3.680771 14 H 1.100766 2.167792 2.761674 2.671455 2.368791 15 H 3.569147 3.877065 3.400300 2.390886 2.155024 16 H 2.390828 3.400259 3.877080 3.569199 1.100215 6 7 8 9 10 6 C 0.000000 7 H 1.099637 0.000000 8 H 2.154712 2.482849 0.000000 9 H 3.680754 4.347198 2.548050 0.000000 10 H 3.898252 3.996690 3.146641 2.476327 0.000000 11 H 3.437212 3.146684 3.996558 4.283731 2.445382 12 H 2.368751 3.042182 3.801987 3.727875 3.847824 13 H 2.576515 2.548105 4.347169 4.996399 4.283744 14 H 2.916866 3.802117 3.042204 1.852494 3.111904 15 H 1.100217 1.858212 3.101213 4.379127 4.833832 16 H 2.155026 3.101220 1.858214 2.602189 4.158622 11 12 13 14 15 11 H 0.000000 12 H 3.111919 0.000000 13 H 2.476372 1.852524 0.000000 14 H 3.847934 2.094635 3.727975 0.000000 15 H 4.158657 2.315775 2.602253 3.250190 0.000000 16 H 4.833814 3.250142 4.379173 2.315801 2.482869 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3763761 3.8583190 2.4541291 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1993227964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654647121 A.U. after 14 cycles NFock= 13 Conv=0.51D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.21D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.43D-03 Max=4.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.02D-04 Max=7.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.34D-04 Max=1.14D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.36D-05 Max=1.77D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.05D-06 Max=2.72D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.20D-07 Max=5.54D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.04D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.86D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.34D-09 Max=1.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.36475 -1.17079 -1.10552 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68409 -0.61838 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169136 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165126 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165122 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169142 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212133 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212143 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.891994 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891997 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897619 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878541 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878536 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890072 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897612 0.000000 0.000000 0.000000 14 H 0.000000 0.890073 0.000000 0.000000 15 H 0.000000 0.000000 0.895378 0.000000 16 H 0.000000 0.000000 0.000000 0.895375 Mulliken charges: 1 1 C -0.169136 2 C -0.165126 3 C -0.165122 4 C -0.169142 5 C -0.212133 6 C -0.212143 7 H 0.108006 8 H 0.108003 9 H 0.102381 10 H 0.121459 11 H 0.121464 12 H 0.109928 13 H 0.102388 14 H 0.109927 15 H 0.104622 16 H 0.104625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043172 2 C -0.043667 3 C -0.043657 4 C 0.043173 5 C 0.000495 6 C 0.000484 APT charges: 1 1 C -0.169136 2 C -0.165126 3 C -0.165122 4 C -0.169142 5 C -0.212133 6 C -0.212143 7 H 0.108006 8 H 0.108003 9 H 0.102381 10 H 0.121459 11 H 0.121464 12 H 0.109928 13 H 0.102388 14 H 0.109927 15 H 0.104622 16 H 0.104625 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.043172 2 C -0.043667 3 C -0.043657 4 C 0.043173 5 C 0.000495 6 C 0.000484 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= 0.0000 Z= 0.1266 Tot= 0.5605 N-N= 1.421993227964D+02 E-N=-2.403664182895D+02 KE=-2.140084061563D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 55.350 0.000 63.271 -7.300 0.000 28.363 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001894 -0.000001688 0.000001876 2 6 0.000003437 0.000020357 -0.000004735 3 6 -0.000008697 -0.000016389 0.000007312 4 6 -0.000002709 -0.000007134 -0.000005267 5 6 0.000006625 0.000026596 0.000000551 6 6 0.000006728 -0.000023332 0.000003609 7 1 -0.000001521 -0.000001695 0.000000573 8 1 -0.000003767 -0.000001495 -0.000002531 9 1 0.000001616 0.000000305 -0.000001155 10 1 -0.000001409 0.000000049 0.000000320 11 1 0.000000971 -0.000000753 0.000002206 12 1 0.000001249 0.000003195 -0.000000701 13 1 0.000001538 -0.000000910 -0.000000464 14 1 -0.000001775 0.000003268 -0.000001458 15 1 0.000000505 -0.000001298 -0.000000762 16 1 -0.000000898 0.000000924 0.000000627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026596 RMS 0.000007032 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2495 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.340650 -1.409657 0.511836 2 6 0 1.230223 -0.693845 -0.284963 3 6 0 1.230292 0.693749 -0.284989 4 6 0 0.340805 1.409633 0.511851 5 6 0 -1.467171 -0.698305 -0.242072 6 6 0 -1.467145 0.698425 -0.242056 7 1 0 -1.338870 1.238306 -1.192239 8 1 0 -1.338891 -1.238137 -1.192279 9 1 0 0.241539 -2.495474 0.371420 10 1 0 1.822649 -1.225450 -1.046691 11 1 0 1.822717 1.225291 -1.046759 12 1 0 0.076992 1.051407 1.519724 13 1 0 0.241773 2.495460 0.371486 14 1 0 0.076912 -1.051524 1.519759 15 1 0 -2.038620 1.238169 0.528762 16 1 0 -2.038707 -1.238049 0.528697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392342 0.000000 3 C 2.418825 1.387595 0.000000 4 C 2.819290 2.418801 1.392347 0.000000 5 C 2.083895 2.697739 3.035781 2.877600 0.000000 6 C 2.877583 3.035795 2.697783 2.083956 1.396730 7 H 3.568804 3.340149 2.778532 2.398871 2.160958 8 H 2.398809 2.778458 3.340070 3.568771 1.100348 9 H 1.099336 2.157360 3.402889 3.908892 2.554580 10 H 2.158532 1.101727 2.148116 3.401261 3.427566 11 H 3.401278 2.148131 1.101724 2.158544 3.895010 12 H 2.672488 2.762742 2.171408 1.101695 2.924015 13 H 3.908889 3.402885 2.157380 1.099332 3.673837 14 H 1.101692 2.171424 2.762857 2.672604 2.369179 15 H 3.559802 3.883318 3.412385 2.385654 2.161173 16 H 2.385597 3.412346 3.883335 3.559857 1.100937 6 7 8 9 10 6 C 0.000000 7 H 1.100351 0.000000 8 H 2.160936 2.476443 0.000000 9 H 3.673819 4.345553 2.554175 0.000000 10 H 3.895058 4.010795 3.164916 2.474653 0.000000 11 H 3.427583 3.164959 4.010663 4.284326 2.450741 12 H 2.369140 3.065019 3.821217 3.731762 3.849400 13 H 2.554637 2.554233 4.345527 4.990934 4.284339 14 H 2.924111 3.821347 3.065040 1.852236 3.108780 15 H 1.100939 1.857819 3.095753 4.377667 4.843641 16 H 2.161174 3.095759 1.857821 2.608712 4.170381 11 12 13 14 15 11 H 0.000000 12 H 3.108798 0.000000 13 H 2.474698 1.852267 0.000000 14 H 3.849511 2.102931 3.731863 0.000000 15 H 4.170414 2.343651 2.608775 3.271122 0.000000 16 H 4.843625 3.271074 4.377716 2.343681 2.476217 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3904717 3.8934455 2.4705034 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2994609744 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.050389 0.000000 0.007375 Rot= 1.000000 0.000000 0.000042 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110498384690 A.U. after 13 cycles NFock= 12 Conv=0.35D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.70D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.46D-03 Max=3.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.17D-04 Max=7.34D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.38D-04 Max=1.11D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.32D-05 Max=1.55D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.06D-06 Max=2.95D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.54D-07 Max=6.33D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.08D-07 Max=7.03D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.50D-08 Max=1.19D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.86D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014326287 0.003648594 -0.003121829 2 6 0.001718188 0.004150494 -0.002163327 3 6 0.001705527 -0.004146825 -0.002151471 4 6 -0.014326359 -0.003655407 -0.003128304 5 6 0.012854422 -0.006936871 0.005232988 6 6 0.012854269 0.006938486 0.005235366 7 1 -0.000874036 -0.000386249 -0.000122238 8 1 -0.000876204 0.000383070 -0.000125317 9 1 -0.000203670 0.000194756 -0.000146116 10 1 0.000465500 -0.000172222 0.000552674 11 1 0.000467877 0.000171476 0.000554469 12 1 0.001108658 0.000436034 0.000293122 13 1 -0.000203677 -0.000195294 -0.000145337 14 1 0.001105689 -0.000429792 0.000292185 15 1 -0.000734189 -0.000392756 -0.000529046 16 1 -0.000735709 0.000392504 -0.000527819 ------------------------------------------------------------------- Cartesian Forces: Max 0.014326359 RMS 0.004555040 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011077 at pt 45 Maximum DWI gradient std dev = 0.023863043 at pt 36 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 = 0.24949 NET REACTION COORDINATE UP TO THIS POINT = 0.24949 # 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 0.324122 -1.405468 0.507848 2 6 0 1.232127 -0.689032 -0.287398 3 6 0 1.232189 0.688935 -0.287414 4 6 0 0.324272 1.405444 0.507860 5 6 0 -1.452145 -0.705934 -0.235919 6 6 0 -1.452115 0.706052 -0.235899 7 1 0 -1.350695 1.234387 -1.196332 8 1 0 -1.350744 -1.234231 -1.196377 9 1 0 0.238935 -2.493253 0.369401 10 1 0 1.829693 -1.228264 -1.039312 11 1 0 1.829781 1.228102 -1.039353 12 1 0 0.091478 1.056336 1.527122 13 1 0 0.239168 2.493237 0.369455 14 1 0 0.091373 -1.056396 1.527131 15 1 0 -2.050444 1.234147 0.523250 16 1 0 -2.050539 -1.234021 0.523187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403627 0.000000 3 C 2.417344 1.377967 0.000000 4 C 2.810912 2.417326 1.403624 0.000000 5 C 2.048820 2.684819 3.025551 2.857758 0.000000 6 C 2.857743 3.025569 2.684853 2.048872 1.411986 7 H 3.560629 3.346143 2.791942 2.395631 2.167378 8 H 2.395596 2.791901 3.346091 3.560616 1.100845 9 H 1.099863 2.161719 3.397687 3.902087 2.533904 10 H 2.166067 1.101468 2.144298 3.405356 3.418878 11 H 3.405369 2.144302 1.101467 2.166074 3.893204 12 H 2.674607 2.764032 2.174568 1.102254 2.932009 13 H 3.902086 3.397685 2.161730 1.099861 3.669021 14 H 1.102253 2.174578 2.764094 2.674661 2.369307 15 H 3.550545 3.889864 3.424925 2.380936 2.167536 16 H 2.380892 3.424903 3.889876 3.550596 1.101450 6 7 8 9 10 6 C 0.000000 7 H 1.100843 0.000000 8 H 2.167370 2.468618 0.000000 9 H 3.669003 4.344391 2.562006 0.000000 10 H 3.893239 4.025440 3.184318 2.472889 0.000000 11 H 3.418906 3.184354 4.025355 4.285308 2.456367 12 H 2.369307 3.086869 3.839810 3.736528 3.850632 13 H 2.533954 2.562042 4.344384 4.986490 4.285320 14 H 2.932039 3.839856 3.086879 1.851127 3.104500 15 H 1.101449 1.856505 3.088622 4.377035 4.853919 16 H 2.167534 3.088618 1.856506 2.617443 4.183017 11 12 13 14 15 11 H 0.000000 12 H 3.104512 0.000000 13 H 2.472925 1.851132 0.000000 14 H 3.850693 2.112732 3.736570 0.000000 15 H 4.183050 2.372172 2.617495 3.292680 0.000000 16 H 4.853912 3.292697 4.377082 2.372181 2.468168 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4023112 3.9268444 2.4853269 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3861344822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000193 0.000001 0.000134 Rot= 1.000000 0.000000 0.000055 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.106940078713 A.U. after 13 cycles NFock= 12 Conv=0.34D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.18D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.31D-03 Max=3.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.71D-04 Max=6.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.23D-04 Max=9.33D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.04D-05 Max=1.29D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.33D-07 Max=5.61D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.96D-08 Max=6.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.22D-08 Max=1.29D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.62D-09 Max=6.91D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028398213 0.007535063 -0.007055014 2 6 0.002901747 0.007071385 -0.003971605 3 6 0.002899246 -0.007073321 -0.003967356 4 6 -0.028401227 -0.007531789 -0.007053691 5 6 0.025959388 -0.012824158 0.010728098 6 6 0.025962657 0.012820812 0.010729405 7 1 -0.001627729 -0.000688131 -0.000358915 8 1 -0.001628437 0.000688014 -0.000358714 9 1 -0.000417906 0.000379708 -0.000311455 10 1 0.001023464 -0.000400610 0.001147213 11 1 0.001023975 0.000400515 0.001148281 12 1 0.002070705 0.000780921 0.000744457 13 1 -0.000417995 -0.000379658 -0.000312339 14 1 0.002069858 -0.000779165 0.000744257 15 1 -0.001509642 -0.000709321 -0.000926262 16 1 -0.001509892 0.000709737 -0.000926360 ------------------------------------------------------------------- Cartesian Forces: Max 0.028401227 RMS 0.009027803 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011170 at pt 13 Maximum DWI gradient std dev = 0.012715797 at pt 24 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.49889 # 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 0.307507 -1.401082 0.503533 2 6 0 1.233751 -0.684986 -0.289694 3 6 0 1.233812 0.684888 -0.289709 4 6 0 0.307655 1.401059 0.503546 5 6 0 -1.436863 -0.713256 -0.229567 6 6 0 -1.436832 0.713372 -0.229547 7 1 0 -1.361534 1.229990 -1.199562 8 1 0 -1.361586 -1.229836 -1.199607 9 1 0 0.235911 -2.490786 0.367135 10 1 0 1.837199 -1.231298 -1.031264 11 1 0 1.837291 1.231136 -1.031300 12 1 0 0.105268 1.061297 1.533258 13 1 0 0.236144 2.490771 0.367184 14 1 0 0.105160 -1.061350 1.533263 15 1 0 -2.061318 1.229644 0.517640 16 1 0 -2.061415 -1.229515 0.517576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414190 0.000000 3 C 2.416308 1.369873 0.000000 4 C 2.802141 2.416292 1.414186 0.000000 5 C 2.013298 2.671441 3.015117 2.837451 0.000000 6 C 2.837435 3.015134 2.671473 2.013349 1.426628 7 H 3.550883 3.351194 2.803710 2.390823 2.173194 8 H 2.390792 2.803672 3.351145 3.550874 1.101589 9 H 1.100539 2.165185 3.392957 3.894896 2.512736 10 H 2.173566 1.101150 2.141436 3.409465 3.410362 11 H 3.409475 2.141439 1.101150 2.173571 3.891468 12 H 2.676666 2.765164 2.176810 1.103043 2.938496 13 H 3.894895 3.392955 2.165194 1.100537 3.663448 14 H 1.103044 2.176819 2.765217 2.676710 2.367821 15 H 3.540091 3.895520 3.436052 2.375208 2.173274 16 H 2.375168 3.436032 3.895532 3.540143 1.102185 6 7 8 9 10 6 C 0.000000 7 H 1.101587 0.000000 8 H 2.173185 2.459826 0.000000 9 H 3.663431 4.341722 2.568399 0.000000 10 H 3.891499 4.039574 3.203212 2.471023 0.000000 11 H 3.410391 3.203248 4.039495 4.286344 2.462434 12 H 2.367827 3.106167 3.856099 3.740883 3.851278 13 H 2.512784 2.568431 4.341716 4.981558 4.286354 14 H 2.938515 3.856133 3.106173 1.849389 3.099297 15 H 1.102183 1.854314 3.080195 4.375102 4.863515 16 H 2.173271 3.080189 1.854314 2.625099 4.195009 11 12 13 14 15 11 H 0.000000 12 H 3.099307 0.000000 13 H 2.471054 1.849393 0.000000 14 H 3.851331 2.122647 3.740917 0.000000 15 H 4.195041 2.398732 2.625149 3.312668 0.000000 16 H 4.863510 3.312695 4.375149 2.398738 2.459159 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4153200 3.9621623 2.5004945 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4901633090 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000139 0.000000 0.000133 Rot= 1.000000 0.000000 0.000071 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.101288518272 A.U. after 13 cycles NFock= 12 Conv=0.22D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.16D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.91D-04 Max=6.05D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.92D-05 Max=6.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.67D-05 Max=9.73D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.31D-06 Max=1.62D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.70D-07 Max=4.16D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 36 RMS=6.37D-08 Max=6.17D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.85D-09 Max=9.41D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.039563073 0.010929422 -0.010749506 2 6 0.003317538 0.008223028 -0.005149932 3 6 0.003315681 -0.008225079 -0.005146299 4 6 -0.039565615 -0.010924400 -0.010748078 5 6 0.036694970 -0.016809667 0.015394083 6 6 0.036698332 0.016805332 0.015394531 7 1 -0.002026961 -0.000986873 -0.000412280 8 1 -0.002027318 0.000986745 -0.000412204 9 1 -0.000664625 0.000549542 -0.000484723 10 1 0.001515035 -0.000613062 0.001706425 11 1 0.001515472 0.000613010 0.001707186 12 1 0.002666958 0.001036205 0.000907316 13 1 -0.000664750 -0.000549437 -0.000485575 14 1 0.002666472 -0.001035155 0.000906681 15 1 -0.001938927 -0.001015712 -0.001213759 16 1 -0.001939190 0.001016101 -0.001213865 ------------------------------------------------------------------- Cartesian Forces: Max 0.039565615 RMS 0.012580771 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013820 at pt 28 Maximum DWI gradient std dev = 0.007642884 at pt 24 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.74831 # 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 0.290832 -1.396415 0.498783 2 6 0 1.235008 -0.681736 -0.291791 3 6 0 1.235068 0.681637 -0.291805 4 6 0 0.290979 1.396394 0.498796 5 6 0 -1.421268 -0.720091 -0.222984 6 6 0 -1.421235 0.720205 -0.222963 7 1 0 -1.370998 1.225177 -1.201800 8 1 0 -1.371051 -1.225023 -1.201845 9 1 0 0.232276 -2.488019 0.364530 10 1 0 1.845049 -1.234561 -1.022535 11 1 0 1.845143 1.234399 -1.022567 12 1 0 0.117922 1.066142 1.537997 13 1 0 0.232508 2.488005 0.364575 14 1 0 0.117811 -1.066191 1.537999 15 1 0 -2.070834 1.224724 0.512149 16 1 0 -2.070932 -1.224593 0.512085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423813 0.000000 3 C 2.415556 1.363374 0.000000 4 C 2.792809 2.415543 1.423809 0.000000 5 C 1.977283 2.657443 3.004280 2.816428 0.000000 6 C 2.816411 3.004297 2.657474 1.977333 1.440296 7 H 3.539267 3.354952 2.813380 2.384012 2.178228 8 H 2.383981 2.813344 3.354905 3.539259 1.102564 9 H 1.101387 2.167692 3.388671 3.887176 2.490974 10 H 2.180871 1.100796 2.139594 3.413431 3.401880 11 H 3.413440 2.139596 1.100796 2.180875 3.889576 12 H 2.678442 2.766060 2.178081 1.104062 2.942921 13 H 3.887175 3.388669 2.167700 1.101384 3.656785 14 H 1.104063 2.178088 2.766107 2.678480 2.364236 15 H 3.528174 3.899936 3.445326 2.368081 2.178224 16 H 2.368043 3.445308 3.899947 3.528226 1.103138 6 7 8 9 10 6 C 0.000000 7 H 1.102562 0.000000 8 H 2.178220 2.450201 0.000000 9 H 3.656767 4.337246 2.572809 0.000000 10 H 3.889606 4.052828 3.221110 2.469037 0.000000 11 H 3.401909 3.221145 4.052753 4.287397 2.468960 12 H 2.364245 3.122285 3.869524 3.744618 3.851302 13 H 2.491020 2.572838 4.337240 4.976024 4.287407 14 H 2.942934 3.869551 3.122288 1.847087 3.093224 15 H 1.103136 1.851322 3.070624 4.371563 4.872112 16 H 2.178220 3.070617 1.851321 2.631118 4.205956 11 12 13 14 15 11 H 0.000000 12 H 3.093234 0.000000 13 H 2.469065 1.847090 0.000000 14 H 3.851349 2.132333 3.744648 0.000000 15 H 4.205987 2.422429 2.631167 3.330289 0.000000 16 H 4.872109 3.330322 4.371610 2.422434 2.449317 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4301862 4.0001310 2.5163559 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6178142262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000085 0.000000 0.000137 Rot= 1.000000 0.000000 0.000089 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.940840388622E-01 A.U. after 11 cycles NFock= 10 Conv=0.92D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.11D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.75D-03 Max=2.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.06D-04 Max=5.11D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.67D-05 Max=5.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.31D-05 Max=7.28D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.85D-06 Max=1.06D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.30D-07 Max=2.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 22 RMS=4.05D-08 Max=4.10D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.18D-09 Max=5.67D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.047504387 0.013801929 -0.014128886 2 6 0.002965059 0.007908005 -0.005625376 3 6 0.002963584 -0.007909856 -0.005622068 4 6 -0.047506663 -0.013796087 -0.014127228 5 6 0.044799692 -0.018728079 0.019078332 6 6 0.044803018 0.018722973 0.019078326 7 1 -0.002068148 -0.001245421 -0.000300744 8 1 -0.002068300 0.001245287 -0.000300633 9 1 -0.000952106 0.000717377 -0.000664696 10 1 0.001883631 -0.000789156 0.002192357 11 1 0.001884027 0.000789070 0.002192986 12 1 0.002875846 0.001175726 0.000814623 13 1 -0.000952264 -0.000717246 -0.000665470 14 1 0.002875433 -0.001174903 0.000814037 15 1 -0.001999105 -0.001278102 -0.001367726 16 1 -0.001999317 0.001278482 -0.001367835 ------------------------------------------------------------------- Cartesian Forces: Max 0.047506663 RMS 0.015146673 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011769 at pt 45 Maximum DWI gradient std dev = 0.005162414 at pt 47 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 0.99772 # 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 0.274148 -1.391471 0.493584 2 6 0 1.235880 -0.679197 -0.293673 3 6 0 1.235940 0.679098 -0.293685 4 6 0 0.274295 1.391452 0.493598 5 6 0 -1.405387 -0.726391 -0.216180 6 6 0 -1.405353 0.726504 -0.216159 7 1 0 -1.378840 1.220036 -1.203015 8 1 0 -1.378894 -1.219883 -1.203058 9 1 0 0.227928 -2.484944 0.361550 10 1 0 1.853086 -1.238019 -1.013175 11 1 0 1.853181 1.237856 -1.013205 12 1 0 0.129151 1.070742 1.541302 13 1 0 0.228160 2.484930 0.361593 14 1 0 0.129039 -1.070787 1.541302 15 1 0 -2.078727 1.219482 0.506959 16 1 0 -2.078826 -1.219350 0.506894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432493 0.000000 3 C 2.414972 1.358295 0.000000 4 C 2.782923 2.414960 1.432489 0.000000 5 C 1.940859 2.642825 2.992994 2.794705 0.000000 6 C 2.794687 2.993011 2.642856 1.940909 1.452896 7 H 3.525732 3.357194 2.820739 2.375023 2.182459 8 H 2.374992 2.820703 3.357148 3.525726 1.103705 9 H 1.102385 2.169333 3.384757 3.878922 2.468603 10 H 2.187902 1.100413 2.138661 3.417172 3.393319 11 H 3.417180 2.138663 1.100412 2.187906 3.887388 12 H 2.679781 2.766635 2.178427 1.105263 2.945036 13 H 3.878920 3.384757 2.169341 1.102383 3.648957 14 H 1.105264 2.178434 2.766678 2.679815 2.358350 15 H 3.514723 3.902898 3.452544 2.359335 2.182370 16 H 2.359298 3.452528 3.902909 3.514775 1.104248 6 7 8 9 10 6 C 0.000000 7 H 1.103703 0.000000 8 H 2.182451 2.439919 0.000000 9 H 3.648939 4.330872 2.574929 0.000000 10 H 3.887417 4.064901 3.237604 2.466948 0.000000 11 H 3.393348 3.237639 4.064829 4.288431 2.475875 12 H 2.358362 3.134901 3.879778 3.747596 3.850673 13 H 2.468648 2.574957 4.330865 4.969875 4.288440 14 H 2.945044 3.879800 3.134901 1.844298 3.086367 15 H 1.104246 1.847661 3.060135 4.366300 4.879474 16 H 2.182366 3.060126 1.847659 2.635141 4.215553 11 12 13 14 15 11 H 0.000000 12 H 3.086376 0.000000 13 H 2.466974 1.844301 0.000000 14 H 3.850715 2.141529 3.747621 0.000000 15 H 4.215582 2.442686 2.635188 3.345061 0.000000 16 H 4.879472 3.345098 4.366347 2.442691 2.438833 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4471408 4.0409794 2.5330292 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7713471407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000032 0.000000 0.000144 Rot= 1.000000 0.000000 0.000106 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.857917344136E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.05D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.49D-03 Max=2.64D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.29D-04 Max=4.22D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.87D-05 Max=4.48D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.00D-05 Max=5.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.44D-06 Max=7.78D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.68D-07 Max=1.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 16 RMS=2.09D-08 Max=1.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=3.24D-09 Max=2.30D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.052953815 0.016193052 -0.017168439 2 6 0.002128566 0.006873795 -0.005611951 3 6 0.002127463 -0.006875412 -0.005608895 4 6 -0.052956023 -0.016186753 -0.017166662 5 6 0.050807377 -0.019194677 0.021945981 6 6 0.050810668 0.019189064 0.021945677 7 1 -0.001855336 -0.001448512 -0.000097397 8 1 -0.001855358 0.001448345 -0.000097260 9 1 -0.001257798 0.000873106 -0.000843029 10 1 0.002133345 -0.000927904 0.002601500 11 1 0.002133722 0.000927788 0.002602045 12 1 0.002795436 0.001218855 0.000572526 13 1 -0.001257989 -0.000872950 -0.000843738 14 1 0.002795053 -0.001218148 0.000571990 15 1 -0.001797578 -0.001480513 -0.001401129 16 1 -0.001797733 0.001480863 -0.001401221 ------------------------------------------------------------------- Cartesian Forces: Max 0.052956023 RMS 0.016972565 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008686 at pt 45 Maximum DWI gradient std dev = 0.003851330 at pt 47 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.24712 # 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 0.257503 -1.386279 0.487956 2 6 0 1.236379 -0.677246 -0.295339 3 6 0 1.236438 0.677146 -0.295351 4 6 0 0.257649 1.386262 0.487970 5 6 0 -1.389273 -0.732158 -0.209180 6 6 0 -1.389238 0.732269 -0.209160 7 1 0 -1.384956 1.214662 -1.203255 8 1 0 -1.385010 -1.214509 -1.203298 9 1 0 0.222849 -2.481586 0.358194 10 1 0 1.861163 -1.241625 -1.003251 11 1 0 1.861259 1.241462 -1.003280 12 1 0 0.138796 1.075007 1.543232 13 1 0 0.223079 2.481573 0.358234 14 1 0 0.138683 -1.075051 1.543230 15 1 0 -2.084879 1.214027 0.502214 16 1 0 -2.084979 -1.213894 0.502149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440304 0.000000 3 C 2.414458 1.354393 0.000000 4 C 2.772541 2.414447 1.440300 0.000000 5 C 1.904139 2.627639 2.981262 2.772378 0.000000 6 C 2.772358 2.981279 2.627668 1.904189 1.464428 7 H 3.510379 3.357830 2.825760 2.363861 2.185935 8 H 2.363830 2.825724 3.357785 3.510374 1.104966 9 H 1.103511 2.170251 3.381135 3.870181 2.445679 10 H 2.194617 1.100008 2.138477 3.420641 3.384588 11 H 3.420648 2.138480 1.100007 2.194620 3.884807 12 H 2.680602 2.766844 2.177957 1.106608 2.944790 13 H 3.870179 3.381135 2.170259 1.103509 3.640015 14 H 1.106609 2.177962 2.766883 2.680632 2.350141 15 H 3.499793 3.904326 3.457672 2.348895 2.185769 16 H 2.348859 3.457657 3.904337 3.499845 1.105470 6 7 8 9 10 6 C 0.000000 7 H 1.104964 0.000000 8 H 2.185927 2.429171 0.000000 9 H 3.639997 4.322662 2.574675 0.000000 10 H 3.884835 4.075614 3.252443 2.464774 0.000000 11 H 3.384617 3.252479 4.075544 4.289415 2.483086 12 H 2.350156 3.143964 3.886811 3.749765 3.849403 13 H 2.445724 2.574702 4.322656 4.963159 4.289424 14 H 2.944795 3.886829 3.143963 1.841123 3.078838 15 H 1.105468 1.843507 3.048996 4.359347 4.885478 16 H 2.185764 3.048986 1.843504 2.637012 4.223627 11 12 13 14 15 11 H 0.000000 12 H 3.078848 0.000000 13 H 2.464798 1.841127 0.000000 14 H 3.849442 2.150058 3.749787 0.000000 15 H 4.223656 2.459223 2.637058 3.356757 0.000000 16 H 4.885476 3.356798 4.359394 2.459227 2.427921 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4662240 4.0847165 2.5505373 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9509326046 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000017 0.000000 0.000156 Rot= 1.000000 0.000000 0.000123 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767350803949E-01 A.U. after 11 cycles NFock= 10 Conv=0.36D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.53D-02 Max=9.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.27D-03 Max=2.34D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.67D-04 Max=3.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.78D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.62D-06 Max=5.39D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.08D-06 Max=6.82D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.31D-07 Max=6.70D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 12 RMS=1.63D-08 Max=9.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.19D-09 Max=1.15D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.056639053 0.018133520 -0.019839544 2 6 0.001073698 0.005664832 -0.005326421 3 6 0.001072922 -0.005666210 -0.005323568 4 6 -0.056641404 -0.018127032 -0.019837776 5 6 0.055243942 -0.018830212 0.024171057 6 6 0.055247304 0.018824315 0.024170602 7 1 -0.001496785 -0.001598484 0.000138951 8 1 -0.001496732 0.001598278 0.000139102 9 1 -0.001556684 0.001008118 -0.001011669 10 1 0.002285479 -0.001033495 0.002942768 11 1 0.002285849 0.001033356 0.002943253 12 1 0.002533587 0.001196108 0.000266264 13 1 -0.001556910 -0.001007943 -0.001012323 14 1 0.002533224 -0.001195462 0.000265775 15 1 -0.001444167 -0.001624159 -0.001343203 16 1 -0.001444271 0.001624470 -0.001343269 ------------------------------------------------------------------- Cartesian Forces: Max 0.056641404 RMS 0.018281882 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006262 at pt 45 Maximum DWI gradient std dev = 0.002895762 at pt 47 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 1.49653 # 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 0.240938 -1.380881 0.481937 2 6 0 1.236533 -0.675756 -0.296806 3 6 0 1.236592 0.675656 -0.296816 4 6 0 0.241084 1.380867 0.481952 5 6 0 -1.372982 -0.737426 -0.202017 6 6 0 -1.372945 0.737535 -0.201996 7 1 0 -1.389375 1.209135 -1.202624 8 1 0 -1.389428 -1.208983 -1.202667 9 1 0 0.217078 -2.477989 0.354479 10 1 0 1.869167 -1.245339 -0.992826 11 1 0 1.869265 1.245175 -0.992853 12 1 0 0.146827 1.078902 1.543912 13 1 0 0.217308 2.477976 0.354517 14 1 0 0.146712 -1.078944 1.543908 15 1 0 -2.089305 1.208453 0.498011 16 1 0 -2.089405 -1.208319 0.497946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447360 0.000000 3 C 2.413945 1.351412 0.000000 4 C 2.761748 2.413935 1.447356 0.000000 5 C 1.867235 2.611964 2.969119 2.749579 0.000000 6 C 2.749559 2.969135 2.611993 1.867284 1.474962 7 H 3.493401 3.356891 2.828567 2.350677 2.188741 8 H 2.350645 2.828531 3.356846 3.493398 1.106317 9 H 1.104744 2.170599 3.377731 3.861035 2.422300 10 H 2.201006 1.099588 2.138878 3.423825 3.375631 11 H 3.423832 2.138880 1.099588 2.201008 3.881790 12 H 2.680892 2.766682 2.176805 1.108073 2.942301 13 H 3.861033 3.377731 2.170607 1.104742 3.630091 14 H 1.108074 2.176809 2.766718 2.680918 2.339734 15 H 3.483525 3.904251 3.460812 2.336813 2.188516 16 H 2.336778 3.460797 3.904263 3.483578 1.106774 6 7 8 9 10 6 C 0.000000 7 H 1.106315 0.000000 8 H 2.188732 2.418118 0.000000 9 H 3.630074 4.312788 2.572147 0.000000 10 H 3.881816 4.084918 3.265547 2.462529 0.000000 11 H 3.375660 3.265583 4.084849 4.290335 2.490514 12 H 2.339751 3.149656 3.890783 3.751155 3.847543 13 H 2.422343 2.572173 4.312782 4.955965 4.290343 14 H 2.942301 3.890798 3.149653 1.837668 3.070759 15 H 1.106772 1.839039 3.037455 4.350846 4.890111 16 H 2.188511 3.037444 1.839036 2.636761 4.230137 11 12 13 14 15 11 H 0.000000 12 H 3.070768 0.000000 13 H 2.462552 1.837671 0.000000 14 H 3.847580 2.157846 3.751175 0.000000 15 H 4.230165 2.472039 2.636806 3.365391 0.000000 16 H 4.890110 3.365436 4.350893 2.472043 2.416772 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4873311 4.1311956 2.5688303 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.1551819495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000060 0.000000 0.000170 Rot= 1.000000 0.000000 0.000138 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.671383149978E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=9.02D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.09D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.18D-04 Max=2.83D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.93D-05 Max=3.28D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.08D-06 Max=4.93D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=8.20D-07 Max=6.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.03D-07 Max=7.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.35D-08 Max=9.52D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.93D-09 Max=1.21D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.059004097 0.019634195 -0.022104858 2 6 -0.000029824 0.004543847 -0.004909327 3 6 -0.000030333 -0.004544996 -0.004906641 4 6 -0.059006855 -0.019627762 -0.022103252 5 6 0.058422775 -0.018027132 0.025854130 6 6 0.058426414 0.018021178 0.025853685 7 1 -0.001074855 -0.001704290 0.000371930 8 1 -0.001074767 0.001704047 0.000372082 9 1 -0.001829721 0.001117616 -0.001165316 10 1 0.002361831 -0.001111239 0.003226000 11 1 0.002362197 0.001111086 0.003226443 12 1 0.002174017 0.001134556 -0.000050791 13 1 -0.001829981 -0.001117430 -0.001165926 14 1 0.002173676 -0.001133943 -0.000051231 15 1 -0.001020207 -0.001717341 -0.001223445 16 1 -0.001020271 0.001717609 -0.001223480 ------------------------------------------------------------------- Cartesian Forces: Max 0.059006855 RMS 0.019198479 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004950 at pt 33 Maximum DWI gradient std dev = 0.002230936 at pt 47 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.74595 # 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 0.224482 -1.375325 0.475576 2 6 0 1.236380 -0.674615 -0.298093 3 6 0 1.236439 0.674514 -0.298103 4 6 0 0.224626 1.375312 0.475591 5 6 0 -1.356565 -0.742246 -0.194720 6 6 0 -1.356528 0.742354 -0.194700 7 1 0 -1.392219 1.203506 -1.201248 8 1 0 -1.392272 -1.203355 -1.201290 9 1 0 0.210684 -2.474202 0.350425 10 1 0 1.877031 -1.249134 -0.981937 11 1 0 1.877130 1.248970 -0.981962 12 1 0 0.153310 1.082433 1.543501 13 1 0 0.210913 2.474190 0.350461 14 1 0 0.153194 -1.082472 1.543496 15 1 0 -2.092110 1.202828 0.494394 16 1 0 -2.092210 -1.202693 0.494329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453787 0.000000 3 C 2.413395 1.349129 0.000000 4 C 2.750637 2.413386 1.453783 0.000000 5 C 1.830244 2.595886 2.956614 2.726451 0.000000 6 C 2.726430 2.956630 2.595915 1.830293 1.484600 7 H 3.475029 3.354483 2.829372 2.335700 2.190964 8 H 2.335668 2.829336 3.354439 3.475027 1.107737 9 H 1.106067 2.170517 3.374489 3.851574 2.398567 10 H 2.207076 1.099158 2.139721 3.426740 3.366421 11 H 3.426746 2.139723 1.099158 2.207078 3.878334 12 H 2.680691 2.766176 2.175103 1.109638 2.937786 13 H 3.851571 3.374489 2.170524 1.106065 3.619347 14 H 1.109639 2.175107 2.766209 2.680714 2.327342 15 H 3.466096 3.902778 3.462139 2.323224 2.190711 16 H 2.323190 3.462125 3.902789 3.466149 1.108139 6 7 8 9 10 6 C 0.000000 7 H 1.107734 0.000000 8 H 2.190955 2.406861 0.000000 9 H 3.619329 4.301456 2.567555 0.000000 10 H 3.878359 4.092864 3.276973 2.460222 0.000000 11 H 3.366450 3.277010 4.092797 4.291189 2.498104 12 H 2.327360 3.152296 3.891983 3.751850 3.845160 13 H 2.398609 2.567581 4.301449 4.948392 4.291197 14 H 2.937784 3.891994 3.152290 1.834022 3.062222 15 H 1.108137 1.834407 3.025695 4.340983 4.893439 16 H 2.190706 3.025683 1.834404 2.634533 4.235138 11 12 13 14 15 11 H 0.000000 12 H 3.062231 0.000000 13 H 2.460243 1.834026 0.000000 14 H 3.845194 2.164905 3.751868 0.000000 15 H 4.235165 2.481337 2.634576 3.371142 0.000000 16 H 4.893439 3.371190 4.341030 2.481339 2.405521 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5102845 4.1801931 2.5878185 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3819375285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000096 0.000000 0.000186 Rot= 1.000000 0.000000 0.000152 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.571806272637E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=8.54D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.95D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.31D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.42D-05 Max=2.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.26D-06 Max=4.46D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.11D-07 Max=6.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.60D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.14D-08 Max=7.73D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=9.26D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.060219757 0.020673879 -0.023906876 2 6 -0.001086850 0.003596842 -0.004437320 3 6 -0.001087165 -0.003597781 -0.004434779 4 6 -0.060223248 -0.020667756 -0.023905610 5 6 0.060441680 -0.016973065 0.027017733 6 6 0.060445879 0.016967303 0.027017477 7 1 -0.000645066 -0.001774916 0.000580912 8 1 -0.000644977 0.001774647 0.000581054 9 1 -0.002064234 0.001198243 -0.001301034 10 1 0.002380001 -0.001165734 0.003458311 11 1 0.002380365 0.001165574 0.003458726 12 1 0.001774273 0.001054262 -0.000348039 13 1 -0.002064530 -0.001198057 -0.001301608 14 1 0.001773961 -0.001053670 -0.000348426 15 1 -0.000580146 -0.001768983 -0.001065258 16 1 -0.000580187 0.001769212 -0.001065264 ------------------------------------------------------------------- Cartesian Forces: Max 0.060445879 RMS 0.019758827 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004838 at pt 19 Maximum DWI gradient std dev = 0.001777369 at pt 47 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 1.99538 # 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 0.208154 -1.369654 0.468916 2 6 0 1.235955 -0.673731 -0.299224 3 6 0 1.236014 0.673631 -0.299234 4 6 0 0.208297 1.369643 0.468931 5 6 0 -1.340066 -0.746667 -0.187315 6 6 0 -1.340028 0.746773 -0.187295 7 1 0 -1.393660 1.197790 -1.199250 8 1 0 -1.393713 -1.197639 -1.199292 9 1 0 0.203728 -2.470272 0.346042 10 1 0 1.884733 -1.253002 -0.970580 11 1 0 1.884833 1.252837 -0.970604 12 1 0 0.158374 1.085639 1.542158 13 1 0 0.203955 2.470260 0.346076 14 1 0 0.158258 -1.085676 1.542151 15 1 0 -2.093445 1.197184 0.491370 16 1 0 -2.093545 -1.197048 0.491305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459699 0.000000 3 C 2.412792 1.347362 0.000000 4 C 2.739297 2.412783 1.459696 0.000000 5 C 1.793248 2.579482 2.943800 2.703120 0.000000 6 C 2.703099 2.943815 2.579510 1.793296 1.493441 7 H 3.455482 3.350748 2.828419 2.319187 2.192669 8 H 2.319155 2.828383 3.350704 3.455480 1.109212 9 H 1.107464 2.170119 3.371367 3.841883 2.374570 10 H 2.212843 1.098720 2.140901 3.429416 3.356964 11 H 3.429422 2.140902 1.098720 2.212844 3.874473 12 H 2.680073 2.765366 2.172965 1.111290 2.931510 13 H 3.841881 3.371368 2.170126 1.107462 3.607926 14 H 1.111291 2.172969 2.765396 2.680093 2.313214 15 H 3.447683 3.900034 3.461858 2.308303 2.192430 16 H 2.308270 3.461844 3.900045 3.447736 1.109549 6 7 8 9 10 6 C 0.000000 7 H 1.109209 0.000000 8 H 2.192661 2.395429 0.000000 9 H 3.607909 4.288852 2.561145 0.000000 10 H 3.874496 4.099577 3.286880 2.457848 0.000000 11 H 3.356993 3.286917 4.099512 4.291994 2.505839 12 H 2.313233 3.152254 3.890743 3.751967 3.842318 13 H 2.374611 2.561169 4.288845 4.940532 4.292001 14 H 2.931504 3.890752 3.152247 1.830260 3.053282 15 H 1.109547 1.829726 3.013825 4.329937 4.895570 16 H 2.192425 3.013813 1.829723 2.630525 4.238742 11 12 13 14 15 11 H 0.000000 12 H 3.053291 0.000000 13 H 2.457868 1.830264 0.000000 14 H 3.842349 2.171315 3.751982 0.000000 15 H 4.238769 2.487426 2.630567 3.374279 0.000000 16 H 4.895571 3.374329 4.329983 2.487428 2.394232 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5348917 4.2314707 2.6073991 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6289107444 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000126 0.000000 0.000204 Rot= 1.000000 0.000000 0.000165 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.470378466789E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=8.23D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.51D-04 Max=1.90D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.83D-06 Max=4.04D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.70D-07 Max=5.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=7.62D-08 Max=6.11D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=9.37D-09 Max=5.96D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.060250958 0.021193403 -0.025161168 2 6 -0.002044429 0.002826855 -0.003947460 3 6 -0.002044627 -0.002827605 -0.003945045 4 6 -0.060255532 -0.021187868 -0.025160441 5 6 0.061224537 -0.015717249 0.027620140 6 6 0.061229615 0.015711957 0.027620261 7 1 -0.000242680 -0.001816538 0.000754067 8 1 -0.000242615 0.001816257 0.000754188 9 1 -0.002251767 0.001246253 -0.001417329 10 1 0.002352861 -0.001199849 0.003643209 11 1 0.002353217 0.001199690 0.003643606 12 1 0.001371857 0.000968917 -0.000607990 13 1 -0.002252100 -0.001246078 -0.001417872 14 1 0.001371584 -0.000968342 -0.000608317 15 1 -0.000159462 -0.001785697 -0.000884935 16 1 -0.000159500 0.001785895 -0.000884914 ------------------------------------------------------------------- Cartesian Forces: Max 0.061229615 RMS 0.019936238 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005357 at pt 19 Maximum DWI gradient std dev = 0.001481703 at pt 47 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.24482 # 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 0.191970 -1.363913 0.461993 2 6 0 1.235285 -0.673038 -0.300223 3 6 0 1.235344 0.672937 -0.300231 4 6 0 0.192112 1.363903 0.462008 5 6 0 -1.323520 -0.750727 -0.179822 6 6 0 -1.323479 0.750832 -0.179802 7 1 0 -1.393878 1.191968 -1.196739 8 1 0 -1.393930 -1.191818 -1.196780 9 1 0 0.196244 -2.466238 0.341312 10 1 0 1.892299 -1.256955 -0.958693 11 1 0 1.892400 1.256790 -0.958716 12 1 0 0.162178 1.088586 1.540019 13 1 0 0.196471 2.466227 0.341345 14 1 0 0.162060 -1.088622 1.540012 15 1 0 -2.093471 1.191521 0.488929 16 1 0 -2.093571 -1.191384 0.488864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465192 0.000000 3 C 2.412130 1.345975 0.000000 4 C 2.727815 2.412122 1.465188 0.000000 5 C 1.756312 2.562814 2.930717 2.679691 0.000000 6 C 2.679670 2.930731 2.562840 1.756358 1.501559 7 H 3.434942 3.345816 2.825938 2.301384 2.193886 8 H 2.301352 2.825902 3.345773 3.434941 1.110731 9 H 1.108920 2.169502 3.368342 3.832044 2.350370 10 H 2.218312 1.098275 2.142345 3.431898 3.347297 11 H 3.431903 2.142347 1.098275 2.218313 3.870264 12 H 2.679138 2.764303 2.170477 1.113015 2.923735 13 H 3.832042 3.368342 2.169508 1.108918 3.595939 14 H 1.113016 2.170480 2.764330 2.679155 2.297596 15 H 3.428441 3.896147 3.460161 2.292232 2.193714 16 H 2.292201 3.460148 3.896158 3.428492 1.110990 6 7 8 9 10 6 C 0.000000 7 H 1.110729 0.000000 8 H 2.193877 2.383786 0.000000 9 H 3.595923 4.275109 2.553141 0.000000 10 H 3.870286 4.105222 3.295486 2.455399 0.000000 11 H 3.347325 3.295524 4.105158 4.292779 2.513744 12 H 2.297616 3.149895 3.887388 3.751644 3.839068 13 H 2.350409 2.553164 4.275102 4.932465 4.292786 14 H 2.923727 3.887395 3.149887 1.826438 3.043943 15 H 1.110988 1.825077 3.001879 4.317845 4.896632 16 H 2.193709 3.001866 1.825074 2.624934 4.241095 11 12 13 14 15 11 H 0.000000 12 H 3.043951 0.000000 13 H 2.455417 1.826442 0.000000 14 H 3.839098 2.177208 3.751658 0.000000 15 H 4.241121 2.490650 2.624975 3.375092 0.000000 16 H 4.896633 3.375144 4.317890 2.490652 2.382905 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5609829 4.2848142 2.6274722 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8940909713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000152 0.000000 0.000225 Rot= 1.000000 0.000000 0.000178 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.369108836725E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=8.07D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=1.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.04D-05 Max=2.49D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=3.66D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.24D-07 Max=5.51D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.97D-08 Max=5.16D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.92D-09 Max=4.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.058920305 0.021096868 -0.025756290 2 6 -0.002868136 0.002206969 -0.003454644 3 6 -0.002868299 -0.002207557 -0.003452344 4 6 -0.058926270 -0.021092214 -0.025756291 5 6 0.060566091 -0.014225513 0.027571193 6 6 0.060572333 0.014220985 0.027571865 7 1 0.000110004 -0.001831445 0.000883456 8 1 0.000110026 0.001831171 0.000883545 9 1 -0.002385521 0.001256445 -0.001513228 10 1 0.002289189 -0.001214169 0.003780265 11 1 0.002289529 0.001214019 0.003780653 12 1 0.000991052 0.000887654 -0.000819427 13 1 -0.002385894 -0.001256297 -0.001513747 14 1 0.000990828 -0.000887098 -0.000819684 15 1 0.000217714 -0.001770547 -0.000692683 16 1 0.000217659 0.001770729 -0.000692638 ------------------------------------------------------------------- Cartesian Forces: Max 0.060572333 RMS 0.019660962 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= -0.0004747293 Current lowest Hessian eigenvalue = 0.0020902450 Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006289 at pt 19 Maximum DWI gradient std dev = 0.001315534 at pt 71 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.49426 # 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 0.175948 -1.358144 0.454829 2 6 0 1.234391 -0.672484 -0.301109 3 6 0 1.234450 0.672383 -0.301117 4 6 0 0.176089 1.358135 0.454845 5 6 0 -1.306953 -0.754441 -0.172249 6 6 0 -1.306911 0.754544 -0.172229 7 1 0 -1.393036 1.185987 -1.193800 8 1 0 -1.393089 -1.185839 -1.193842 9 1 0 0.188225 -2.462136 0.336179 10 1 0 1.899804 -1.261027 -0.946136 11 1 0 1.899906 1.260861 -0.946158 12 1 0 0.164879 1.091363 1.537196 13 1 0 0.188450 2.462126 0.336210 14 1 0 0.164761 -1.091396 1.537188 15 1 0 -2.092333 1.185808 0.487060 16 1 0 -2.092434 -1.185671 0.486995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470331 0.000000 3 C 2.411415 1.344867 0.000000 4 C 2.716279 2.411407 1.470327 0.000000 5 C 1.719501 2.545928 2.917389 2.656245 0.000000 6 C 2.656224 2.917402 2.545953 1.719544 1.508985 7 H 3.413546 3.339788 2.822119 2.282503 2.194593 8 H 2.282473 2.822083 3.339746 3.413545 1.112284 9 H 1.110418 2.168745 3.365404 3.822133 2.326001 10 H 2.223469 1.097824 2.144019 3.434232 3.337487 11 H 3.434237 2.144020 1.097824 2.223470 3.865789 12 H 2.678007 2.763037 2.167699 1.114799 2.914701 13 H 3.822131 3.365404 2.168750 1.110415 3.583443 14 H 1.114800 2.167702 2.763063 2.678022 2.280715 15 H 3.408494 3.891215 3.457212 2.275186 2.194556 16 H 2.275157 3.457200 3.891226 3.408545 1.112449 6 7 8 9 10 6 C 0.000000 7 H 1.112281 0.000000 8 H 2.194586 2.371826 0.000000 9 H 3.583426 4.260285 2.543709 0.000000 10 H 3.865809 4.109989 3.303052 2.452856 0.000000 11 H 3.337515 3.303090 4.109927 4.293594 2.521887 12 H 2.280734 3.145536 3.882200 3.751045 3.835445 13 H 2.326038 2.543730 4.260278 4.924262 4.293601 14 H 2.914691 3.882204 3.145527 1.822608 3.034147 15 H 1.112447 1.820524 2.989830 4.304789 4.896755 16 H 2.194551 2.989815 1.820521 2.617922 4.242347 11 12 13 14 15 11 H 0.000000 12 H 3.034155 0.000000 13 H 2.452873 1.822612 0.000000 14 H 3.835473 2.182759 3.751057 0.000000 15 H 4.242373 2.491328 2.617961 3.373856 0.000000 16 H 4.896757 3.373910 4.304833 2.491330 2.371478 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5884315 4.3400553 2.6479483 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1759596702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000173 0.000000 0.000250 Rot= 1.000000 0.000000 0.000192 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.270439176419E-01 A.U. after 10 cycles NFock= 9 Conv=0.75D-08 -V/T= 1.0013 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.27D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.39D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.21D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.95D-05 Max=2.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.31D-06 Max=3.34D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.74D-07 Max=4.97D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=6.59D-08 Max=4.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.34D-09 Max=3.05D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.055960586 0.020257867 -0.025558576 2 6 -0.003526721 0.001704410 -0.002961545 3 6 -0.003526940 -0.001704865 -0.002959362 4 6 -0.055968113 -0.020254369 -0.025559449 5 6 0.058172344 -0.012420132 0.026747216 6 6 0.058179888 0.012416647 0.026748549 7 1 0.000397468 -0.001817706 0.000962135 8 1 0.000397431 0.001817461 0.000962181 9 1 -0.002457959 0.001221706 -0.001587466 10 1 0.002194426 -0.001206496 0.003864579 11 1 0.002194741 0.001206364 0.003864967 12 1 0.000648571 0.000816993 -0.000973197 13 1 -0.002458371 -0.001221598 -0.001587966 14 1 0.000648409 -0.000816463 -0.000973376 15 1 0.000532754 -0.001722610 -0.000494376 16 1 0.000532660 0.001722792 -0.000494313 ------------------------------------------------------------------- Cartesian Forces: Max 0.058179888 RMS 0.018835913 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007480 at pt 19 Maximum DWI gradient std dev = 0.001271791 at pt 71 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.74371 # 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 0.160116 -1.352402 0.447431 2 6 0 1.233277 -0.672033 -0.301900 3 6 0 1.233335 0.671932 -0.301908 4 6 0 0.160254 1.352394 0.447446 5 6 0 -1.290397 -0.757791 -0.164597 6 6 0 -1.290353 0.757894 -0.164576 7 1 0 -1.391270 1.179757 -1.190501 8 1 0 -1.391323 -1.179609 -1.190543 9 1 0 0.179600 -2.458004 0.330524 10 1 0 1.907384 -1.265275 -0.932657 11 1 0 1.907487 1.265109 -0.932677 12 1 0 0.166628 1.094087 1.533766 13 1 0 0.179824 2.457993 0.330553 14 1 0 0.166509 -1.094119 1.533757 15 1 0 -2.090148 1.179984 0.485772 16 1 0 -2.090249 -1.179846 0.485707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475152 0.000000 3 C 2.410651 1.343965 0.000000 4 C 2.704797 2.410644 1.475149 0.000000 5 C 1.682893 2.528861 2.903823 2.632844 0.000000 6 C 2.632824 2.903834 2.528884 1.682932 1.515685 7 H 3.391379 3.332714 2.817098 2.262720 2.194709 8 H 2.262692 2.817063 3.332673 3.391377 1.113859 9 H 1.111936 2.167922 3.362562 3.812241 2.301469 10 H 2.228268 1.097365 2.145916 3.436472 3.327651 11 H 3.436477 2.145917 1.097365 2.228269 3.861158 12 H 2.676841 2.761628 2.164666 1.116626 2.904619 13 H 3.812239 3.362562 2.167927 1.111933 3.570433 14 H 1.116627 2.164668 2.761652 2.676853 2.262764 15 H 3.387940 3.885298 3.453129 2.257321 2.194892 16 H 2.257295 3.453117 3.885310 3.387989 1.113907 6 7 8 9 10 6 C 0.000000 7 H 1.113856 0.000000 8 H 2.194703 2.359367 0.000000 9 H 3.570418 4.244344 2.532930 0.000000 10 H 3.861176 4.114096 3.309880 2.450196 0.000000 11 H 3.327676 3.309918 4.114036 4.294513 2.530385 12 H 2.262782 3.139429 3.875405 3.750375 3.831457 13 H 2.301502 2.532949 4.244336 4.915997 4.294519 14 H 2.904606 3.875407 3.139420 1.818825 3.023762 15 H 1.113905 1.816128 2.977594 4.290782 4.896069 16 H 2.194889 2.977579 1.816125 2.609594 4.242655 11 12 13 14 15 11 H 0.000000 12 H 3.023769 0.000000 13 H 2.450213 1.818828 0.000000 14 H 3.831483 2.188207 3.750384 0.000000 15 H 4.242679 2.489720 2.609631 3.370804 0.000000 16 H 4.896071 3.370859 4.290825 2.489722 2.359830 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6171623 4.3970791 2.6687454 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4735536509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000193 0.000000 0.000282 Rot= 1.000000 0.000000 0.000210 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.177346634793E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.46D-02 Max=8.45D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.18D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.88D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.12D-06 Max=3.08D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.54D-07 Max=4.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.41D-08 Max=3.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.18D-09 Max=2.74D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051061519 0.018529549 -0.024420815 2 6 -0.003981227 0.001289157 -0.002463092 3 6 -0.003981576 -0.001289513 -0.002461026 4 6 -0.051070489 -0.018527406 -0.024422593 5 6 0.053698332 -0.010211835 0.025005677 6 6 0.053707048 0.010209595 0.025007678 7 1 0.000606042 -0.001768850 0.000982759 8 1 0.000605937 0.001768657 0.000982758 9 1 -0.002458422 0.001132939 -0.001637676 10 1 0.002071109 -0.001171073 0.003885487 11 1 0.002071384 0.001170967 0.003885878 12 1 0.000357878 0.000762616 -0.001059897 13 1 -0.002458877 -0.001132881 -0.001638159 14 1 0.000357792 -0.000762123 -0.001059990 15 1 0.000768366 -0.001636710 -0.000293532 16 1 0.000768221 0.001636911 -0.000293457 ------------------------------------------------------------------- Cartesian Forces: Max 0.053707048 RMS 0.017350587 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008790 at pt 19 Maximum DWI gradient std dev = 0.001371179 at pt 36 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 = 0.24945 NET REACTION COORDINATE UP TO THIS POINT = 2.99315 # 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 0.144522 -1.346766 0.439775 2 6 0 1.231933 -0.671658 -0.302610 3 6 0 1.231992 0.671556 -0.302617 4 6 0 0.144656 1.346758 0.439790 5 6 0 -1.273894 -0.760714 -0.156853 6 6 0 -1.273846 0.760816 -0.156831 7 1 0 -1.388682 1.173133 -1.186887 8 1 0 -1.388736 -1.172985 -1.186928 9 1 0 0.170212 -2.453893 0.324117 10 1 0 1.915270 -1.269791 -0.917815 11 1 0 1.915374 1.269625 -0.917834 12 1 0 0.167558 1.096940 1.529767 13 1 0 0.170434 2.453883 0.324144 14 1 0 0.167440 -1.096970 1.529758 15 1 0 -2.086990 1.173954 0.485119 16 1 0 -2.087091 -1.173816 0.485055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479652 0.000000 3 C 2.409847 1.343214 0.000000 4 C 2.693524 2.409841 1.479650 0.000000 5 C 1.646610 2.511641 2.890001 2.609541 0.000000 6 C 2.609523 2.890011 2.511662 1.646643 1.521530 7 H 3.368476 3.324578 2.810951 2.242176 2.194062 8 H 2.242151 2.810916 3.324538 3.368473 1.115442 9 H 1.113448 2.167118 3.359852 3.802497 2.276758 10 H 2.232605 1.096900 2.148061 3.438676 3.317979 11 H 3.438680 2.148062 1.096900 2.232607 3.856526 12 H 2.675876 2.760152 2.161388 1.118474 2.893674 13 H 3.802495 3.359852 2.167123 1.113446 3.556834 14 H 1.118474 2.161391 2.760173 2.675885 2.243918 15 H 3.366857 3.878408 3.447980 2.238785 2.194583 16 H 2.238763 3.447970 3.878419 3.366904 1.115343 6 7 8 9 10 6 C 0.000000 7 H 1.115440 0.000000 8 H 2.194057 2.346118 0.000000 9 H 3.556820 4.227126 2.520773 0.000000 10 H 3.856543 4.117812 3.316360 2.447391 0.000000 11 H 3.318002 3.316397 4.117754 4.295651 2.539416 12 H 2.243934 3.131757 3.867175 3.749935 3.827083 13 H 2.276786 2.520789 4.227117 4.907776 4.295656 14 H 2.893658 3.867175 3.131748 1.815163 3.012539 15 H 1.115341 1.811971 2.965034 4.275764 4.894711 16 H 2.194581 2.965018 1.811968 2.599983 4.242187 11 12 13 14 15 11 H 0.000000 12 H 3.012545 0.000000 13 H 2.447406 1.815166 0.000000 14 H 3.827108 2.193910 3.749943 0.000000 15 H 4.242210 2.486002 2.600017 3.366128 0.000000 16 H 4.894715 3.366185 4.275805 2.486005 2.347770 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6471507 4.4558217 2.6897733 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.7863938434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000215 0.000000 0.000325 Rot= 1.000000 0.000000 0.000232 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.933675155369E-02 A.U. after 10 cycles NFock= 9 Conv=0.58D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.17D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=2.19D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.96D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.40D-07 Max=4.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=6.31D-08 Max=3.61D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.043921517 0.015759634 -0.022195510 2 6 -0.004173769 0.000935385 -0.001947007 3 6 -0.004174315 -0.000935682 -0.001945076 4 6 -0.043931375 -0.015758902 -0.022198040 5 6 0.046790030 -0.007535169 0.022202149 6 6 0.046799352 0.007534234 0.022204638 7 1 0.000719640 -0.001672861 0.000937370 8 1 0.000719465 0.001672745 0.000937324 9 1 -0.002370133 0.000979494 -0.001659294 10 1 0.001918425 -0.001096790 0.003823684 11 1 0.001918643 0.001096719 0.003824083 12 1 0.000132590 0.000731085 -0.001068841 13 1 -0.002370618 -0.000979489 -0.001659761 14 1 0.000132585 -0.000730643 -0.001068851 15 1 0.000905600 -0.001502717 -0.000093473 16 1 0.000905397 0.001502956 -0.000093394 ------------------------------------------------------------------- Cartesian Forces: Max 0.046799352 RMS 0.015096893 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000010069 at pt 19 Maximum DWI gradient std dev = 0.001681651 at pt 36 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 3.24259 # 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 0.129268 -1.341378 0.431794 2 6 0 1.230328 -0.671340 -0.303241 3 6 0 1.230387 0.671238 -0.303247 4 6 0 0.129399 1.341370 0.431807 5 6 0 -1.257525 -0.763059 -0.148985 6 6 0 -1.257474 0.763161 -0.148962 7 1 0 -1.385359 1.165878 -1.182982 8 1 0 -1.385413 -1.165731 -1.183024 9 1 0 0.159756 -2.449903 0.316507 10 1 0 1.923886 -1.274711 -0.900813 11 1 0 1.923991 1.274544 -0.900830 12 1 0 0.167807 1.100249 1.525190 13 1 0 0.159975 2.449892 0.316532 14 1 0 0.167689 -1.100277 1.525181 15 1 0 -2.082885 1.167574 0.485253 16 1 0 -2.082988 -1.167434 0.485189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483766 0.000000 3 C 2.409019 1.342578 0.000000 4 C 2.682748 2.409013 1.483764 0.000000 5 C 1.610885 2.494318 2.875885 2.586407 0.000000 6 C 2.586390 2.875892 2.494335 1.610911 1.526220 7 H 3.344836 3.315288 2.803699 2.220998 2.192325 8 H 2.220979 2.803666 3.315248 3.344830 1.117021 9 H 1.114921 2.166449 3.357360 3.793147 2.251846 10 H 2.236278 1.096435 2.150521 3.440921 3.308838 11 H 3.440925 2.150522 1.096435 2.236280 3.852161 12 H 2.675545 2.758738 2.157848 1.120313 2.882074 13 H 3.793146 3.357360 2.166453 1.114919 3.542467 14 H 1.120313 2.157850 2.758758 2.675551 2.224361 15 H 3.345343 3.870492 3.441780 2.219743 2.193358 16 H 2.219726 3.441772 3.870504 3.345385 1.116729 6 7 8 9 10 6 C 0.000000 7 H 1.117020 0.000000 8 H 2.192322 2.331609 0.000000 9 H 3.542454 4.208291 2.507037 0.000000 10 H 3.852175 4.121552 3.323098 2.444401 0.000000 11 H 3.308858 3.323133 4.121496 4.297201 2.549255 12 H 2.224374 3.122632 3.857665 3.750274 3.822268 13 H 2.251868 2.507049 4.208280 4.899795 4.297206 14 H 2.882056 3.857663 3.122625 1.811752 3.000017 15 H 1.116728 1.808191 2.951936 4.259583 4.892867 16 H 2.193358 2.951919 1.808189 2.589030 4.241173 11 12 13 14 15 11 H 0.000000 12 H 3.000022 0.000000 13 H 2.444415 1.811754 0.000000 14 H 3.822290 2.200526 3.750280 0.000000 15 H 4.241194 2.480246 2.589060 3.360012 0.000000 16 H 4.892871 3.360070 4.259622 2.480250 2.335008 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6783983 4.5162322 2.7108775 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1140693035 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000243 0.000000 0.000387 Rot= 1.000000 0.000000 0.000265 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.225193202823E-02 A.U. after 10 cycles NFock= 9 Conv=0.50D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.71D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.16D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.83D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.29D-07 Max=3.63D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=6.23D-08 Max=3.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=2.66D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034329998 0.011818706 -0.018759136 2 6 -0.004009103 0.000619661 -0.001389849 3 6 -0.004009872 -0.000619949 -0.001388084 4 6 -0.034339596 -0.011819188 -0.018762015 5 6 0.037149808 -0.004408625 0.018217314 6 6 0.037158597 0.004408820 0.018219875 7 1 0.000714949 -0.001509431 0.000818650 8 1 0.000714719 0.001509413 0.000818574 9 1 -0.002165023 0.000750652 -0.001643563 10 1 0.001729608 -0.000962918 0.003644572 11 1 0.001729752 0.000962888 0.003644972 12 1 -0.000010544 0.000731820 -0.000988303 13 1 -0.002165512 -0.000750691 -0.001644004 14 1 -0.000010471 -0.000731449 -0.000988245 15 1 0.000921468 -0.001303737 0.000099586 16 1 0.000921219 0.001304028 0.000099659 ------------------------------------------------------------------- Cartesian Forces: Max 0.037158597 RMS 0.011995469 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011089 at pt 19 Maximum DWI gradient std dev = 0.002405487 at pt 36 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 3.49200 # 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 0.114604 -1.336575 0.423306 2 6 0 1.228407 -0.671068 -0.303760 3 6 0 1.228466 0.670966 -0.303765 4 6 0 0.114730 1.336567 0.423318 5 6 0 -1.241520 -0.764504 -0.140920 6 6 0 -1.241465 0.764606 -0.140896 7 1 0 -1.381457 1.157578 -1.178779 8 1 0 -1.381513 -1.157431 -1.178821 9 1 0 0.147655 -2.446277 0.306670 10 1 0 1.934136 -1.280233 -0.880022 11 1 0 1.934242 1.280066 -0.880037 12 1 0 0.167580 1.104783 1.519942 13 1 0 0.147871 2.446267 0.306693 14 1 0 0.167462 -1.104809 1.519934 15 1 0 -2.077803 1.160620 0.486555 16 1 0 -2.077908 -1.160478 0.486491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487307 0.000000 3 C 2.408223 1.342034 0.000000 4 C 2.673142 2.408218 1.487306 0.000000 5 C 1.576290 2.477053 2.861454 2.563645 0.000000 6 C 2.563632 2.861460 2.477065 1.576306 1.529110 7 H 3.320494 3.304694 2.795378 2.199393 2.188866 8 H 2.199380 2.795347 3.304656 3.320485 1.118584 9 H 1.116305 2.166107 3.355293 3.784786 2.226770 10 H 2.238869 1.095999 2.153421 3.443338 3.301067 11 H 3.443341 2.153421 1.095999 2.238873 3.848640 12 H 2.676872 2.757696 2.153969 1.122097 2.870237 13 H 3.784785 3.355292 2.166111 1.116304 3.527012 14 H 1.122097 2.153972 2.757713 2.676876 2.204421 15 H 3.323648 3.861438 3.434499 2.200491 2.190707 16 H 2.200479 3.434493 3.861450 3.323686 1.118027 6 7 8 9 10 6 C 0.000000 7 H 1.118583 0.000000 8 H 2.188865 2.315010 0.000000 9 H 3.527002 4.187185 2.491217 0.000000 10 H 3.848651 4.126177 3.331350 2.441191 0.000000 11 H 3.301083 3.331383 4.126124 4.299512 2.560299 12 H 2.204430 3.112138 3.847158 3.752660 3.816916 13 H 2.226786 2.491223 4.187172 4.892544 4.299515 14 H 2.870217 3.847155 3.112133 1.808850 2.985247 15 H 1.118027 1.805061 2.937969 4.242020 4.890905 16 H 2.190708 2.937951 1.805060 2.576576 4.240070 11 12 13 14 15 11 H 0.000000 12 H 2.985250 0.000000 13 H 2.441203 1.808851 0.000000 14 H 3.816936 2.209592 3.752663 0.000000 15 H 4.240089 2.472398 2.576600 3.352799 0.000000 16 H 4.890910 3.352856 4.242055 2.472405 2.321098 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7107756 4.5780500 2.7316105 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4542234124 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000288 0.000000 0.000488 Rot= 1.000000 0.000000 0.000317 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.310040932038E-02 A.U. after 10 cycles NFock= 9 Conv=0.53D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.80D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.14D-04 Max=1.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.73D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.19D-07 Max=3.66D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=6.15D-08 Max=3.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.16D-09 Max=3.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022370486 0.006679372 -0.014077156 2 6 -0.003312790 0.000317312 -0.000744032 3 6 -0.003313731 -0.000317650 -0.000742503 4 6 -0.022378024 -0.006680541 -0.014079669 5 6 0.024703392 -0.001083128 0.013025024 6 6 0.024709928 0.001083987 0.013026986 7 1 0.000554212 -0.001243066 0.000624926 8 1 0.000553969 0.001243149 0.000624853 9 1 -0.001792872 0.000441341 -0.001572706 10 1 0.001481681 -0.000727861 0.003281689 11 1 0.001481734 0.000727868 0.003282075 12 1 -0.000049262 0.000779466 -0.000808924 13 1 -0.001793308 -0.000441395 -0.001573098 14 1 -0.000049134 -0.000779185 -0.000808834 15 1 0.000787471 -0.001012119 0.000270656 16 1 0.000787222 0.001012450 0.000270712 ------------------------------------------------------------------- Cartesian Forces: Max 0.024709928 RMS 0.008064677 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000011340 at pt 19 Maximum DWI gradient std dev = 0.004250135 at pt 73 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 = 0.24926 NET REACTION COORDINATE UP TO THIS POINT = 3.74126 # 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 0.101367 -1.333470 0.413792 2 6 0 1.226173 -0.670844 -0.303943 3 6 0 1.226230 0.670742 -0.303947 4 6 0 0.101488 1.333461 0.413802 5 6 0 -1.226819 -0.764310 -0.132519 6 6 0 -1.226760 0.764414 -0.132493 7 1 0 -1.377816 1.147509 -1.174159 8 1 0 -1.377873 -1.147360 -1.174201 9 1 0 0.132866 -2.443852 0.291636 10 1 0 1.948481 -1.286464 -0.851560 11 1 0 1.948588 1.286298 -0.851572 12 1 0 0.167494 1.113079 1.513719 13 1 0 0.133079 2.443840 0.291655 14 1 0 0.167377 -1.113103 1.513711 15 1 0 -2.071725 1.152852 0.490151 16 1 0 -2.071831 -1.152707 0.490087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489767 0.000000 3 C 2.407765 1.341585 0.000000 4 C 2.666931 2.407761 1.489767 0.000000 5 C 1.544823 2.460751 2.847141 2.542344 0.000000 6 C 2.542335 2.847146 2.460759 1.544830 1.528724 7 H 3.296183 3.293089 2.786688 2.178196 2.182399 8 H 2.178190 2.786660 3.293052 3.296171 1.120110 9 H 1.117525 2.166470 3.354229 3.779418 2.202160 10 H 2.239455 1.095720 2.156892 3.446235 3.297302 11 H 3.446237 2.156892 1.095720 2.239458 3.847758 12 H 2.683246 2.758092 2.149533 1.123718 2.859859 13 H 3.779417 3.354228 2.166472 1.117524 3.510196 14 H 1.123717 2.149537 2.758106 2.683247 2.185294 15 H 3.303022 3.851309 3.426300 2.182041 2.185656 16 H 2.182037 3.426297 3.851320 3.303055 1.119167 6 7 8 9 10 6 C 0.000000 7 H 1.120110 0.000000 8 H 2.182400 2.294869 0.000000 9 H 3.510190 4.162761 2.472226 0.000000 10 H 3.847768 4.134313 3.344859 2.437807 0.000000 11 H 3.297313 3.344889 4.134262 4.303229 2.572762 12 H 2.185298 3.100621 3.837012 3.761175 3.811072 13 H 2.202167 2.472223 4.162743 4.887692 4.303231 14 H 2.859838 3.837008 3.100620 1.807084 2.965956 15 H 1.119167 1.803182 2.922751 4.223258 4.890042 16 H 2.185659 2.922733 1.803181 2.562640 4.240380 11 12 13 14 15 11 H 0.000000 12 H 2.965957 0.000000 13 H 2.437815 1.807084 0.000000 14 H 3.811088 2.226181 3.761176 0.000000 15 H 4.240394 2.462392 2.562657 3.346013 0.000000 16 H 4.890047 3.346070 4.223288 2.462403 2.305559 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7427796 4.6390906 2.7498986 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7887700082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000383 0.000000 0.000669 Rot= 1.000000 0.000000 0.000407 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.639411801012E-02 A.U. after 10 cycles NFock= 9 Conv=0.47D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=8.88D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.13D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.63D-06 Max=2.41D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.09D-07 Max=3.68D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=6.05D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.13D-09 Max=3.54D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009231935 0.000780892 -0.008497784 2 6 -0.001737896 -0.000000752 0.000097382 3 6 -0.001738755 0.000000308 0.000098562 4 6 -0.009235434 -0.000781848 -0.008499033 5 6 0.010350486 0.001475558 0.006990929 6 6 0.010353011 -0.001474752 0.006991576 7 1 0.000179737 -0.000810933 0.000380748 8 1 0.000179571 0.000811069 0.000380728 9 1 -0.001163271 0.000083128 -0.001406741 10 1 0.001090446 -0.000300224 0.002596603 11 1 0.001090402 0.000300239 0.002596934 12 1 0.000034955 0.000889816 -0.000544635 13 1 -0.001163547 -0.000083158 -0.001407028 14 1 0.000035076 -0.000889642 -0.000544569 15 1 0.000478653 -0.000588131 0.000383143 16 1 0.000478501 0.000588429 0.000383186 ------------------------------------------------------------------- Cartesian Forces: Max 0.010353011 RMS 0.003726854 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009376 at pt 33 Maximum DWI gradient std dev = 0.010575604 at pt 37 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 = 0.24807 NET REACTION COORDINATE UP TO THIS POINT = 3.98934 # 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 0.093346 -1.336436 0.402176 2 6 0 1.225029 -0.670696 -0.302212 3 6 0 1.225085 0.670593 -0.302214 4 6 0 0.093465 1.336426 0.402186 5 6 0 -1.218756 -0.761859 -0.124222 6 6 0 -1.218695 0.761963 -0.124197 7 1 0 -1.380579 1.136759 -1.168566 8 1 0 -1.380639 -1.136608 -1.168608 9 1 0 0.117163 -2.445928 0.262905 10 1 0 1.971953 -1.290670 -0.811046 11 1 0 1.972059 1.290504 -0.811052 12 1 0 0.169857 1.134431 1.506002 13 1 0 0.117374 2.445917 0.262920 14 1 0 0.169742 -1.134453 1.505994 15 1 0 -2.065959 1.145968 0.499392 16 1 0 -2.066067 -1.145819 0.499330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489993 0.000000 3 C 2.409391 1.341288 0.000000 4 C 2.672862 2.409388 1.489993 0.000000 5 C 1.526056 2.451954 2.838302 2.530184 0.000000 6 C 2.530179 2.838308 2.451959 1.526057 1.523822 7 H 3.279692 3.287347 2.785204 2.163315 2.172922 8 H 2.163314 2.785179 3.287310 3.279676 1.121332 9 H 1.118453 2.167527 3.355526 3.784992 2.184179 10 H 2.236776 1.095982 2.159461 3.449969 3.306357 11 H 3.449971 2.159462 1.095982 2.236777 3.855546 12 H 2.707299 2.764328 2.144364 1.124744 2.860383 13 H 3.784992 3.355525 2.167528 1.118453 3.496420 14 H 1.124743 2.144367 2.764336 2.707296 2.173559 15 H 3.291562 3.843623 3.420457 2.169985 2.178635 16 H 2.169986 3.420457 3.843632 3.291588 1.119901 6 7 8 9 10 6 C 0.000000 7 H 1.121332 0.000000 8 H 2.172923 2.273367 0.000000 9 H 3.496418 4.138597 2.450910 0.000000 10 H 3.855555 4.154480 3.375123 2.434797 0.000000 11 H 3.306364 3.375149 4.154431 4.307546 2.581174 12 H 2.173559 3.091468 3.836039 3.790388 3.807542 13 H 2.184179 2.450900 4.138575 4.891846 4.307546 14 H 2.860363 3.836036 3.091470 1.807762 2.939565 15 H 1.119901 1.803307 2.908959 4.209949 4.894813 16 H 2.178637 2.908940 1.803307 2.551995 4.247785 11 12 13 14 15 11 H 0.000000 12 H 2.939563 0.000000 13 H 2.434801 1.807762 0.000000 14 H 3.807554 2.268884 3.790386 0.000000 15 H 4.247793 2.451994 2.552005 3.348422 0.000000 16 H 4.894817 3.348475 4.209973 2.452008 2.291787 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7610747 4.6802626 2.7535335 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9772202527 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000545 0.000000 0.000815 Rot= 1.000000 0.000000 0.000451 0.000000 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.789240451144E-02 A.U. after 10 cycles NFock= 9 Conv=0.44D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=8.99D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.28D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.10D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.63D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.55D-06 Max=2.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.98D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.92D-08 Max=2.99D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=7.05D-09 Max=3.56D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001011495 -0.002912975 -0.004429091 2 6 0.000624152 -0.000264561 0.001176312 3 6 0.000623865 0.000264112 0.001177017 4 6 -0.001011750 0.002912849 -0.004429104 5 6 0.000393933 0.000962117 0.002597499 6 6 0.000393698 -0.000961742 0.002597196 7 1 -0.000306950 -0.000265089 0.000223227 8 1 -0.000306979 0.000265157 0.000223268 9 1 -0.000359637 -0.000064277 -0.001101997 10 1 0.000407775 0.000294230 0.001507702 11 1 0.000407681 -0.000294271 0.001507906 12 1 0.000113626 0.000975076 -0.000364393 13 1 -0.000359678 0.000064260 -0.001102101 14 1 0.000113655 -0.000974998 -0.000364371 15 1 0.000139049 -0.000136578 0.000390436 16 1 0.000139055 0.000136689 0.000390493 ------------------------------------------------------------------- Cartesian Forces: Max 0.004429104 RMS 0.001356639 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002234 at pt 32 Maximum DWI gradient std dev = 0.033362814 at pt 37 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 = 0.23863 NET REACTION COORDINATE UP TO THIS POINT = 4.22796 # 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 0.091629 -1.345185 0.389967 2 6 0 1.227549 -0.670545 -0.296940 3 6 0 1.227604 0.670441 -0.296941 4 6 0 0.091746 1.345175 0.389977 5 6 0 -1.220121 -0.760685 -0.117890 6 6 0 -1.220061 0.760790 -0.117865 7 1 0 -1.395467 1.131883 -1.161870 8 1 0 -1.395527 -1.131731 -1.161911 9 1 0 0.110456 -2.451904 0.225579 10 1 0 1.993626 -1.288123 -0.779393 11 1 0 1.993732 1.287955 -0.779396 12 1 0 0.172954 1.167353 1.497862 13 1 0 0.110666 2.451893 0.225592 14 1 0 0.172839 -1.167373 1.497854 15 1 0 -2.062422 1.143573 0.513705 16 1 0 -2.062529 -1.143422 0.513646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489059 0.000000 3 C 2.413510 1.340985 0.000000 4 C 2.690359 2.413509 1.489058 0.000000 5 C 1.523236 2.455865 2.841046 2.532503 0.000000 6 C 2.532500 2.841053 2.455870 1.523236 1.521475 7 H 3.279561 3.298039 2.800274 2.159982 2.168515 8 H 2.159982 2.800249 3.298002 3.279543 1.121794 9 H 1.119020 2.166601 3.357094 3.800681 2.179135 10 H 2.233440 1.095919 2.157666 3.452366 3.323244 11 H 3.452366 2.157666 1.095919 2.233440 3.868252 12 H 2.747160 2.776932 2.140216 1.125000 2.875525 13 H 3.800681 3.357094 2.166601 1.119020 3.494228 14 H 1.125000 2.140219 2.776936 2.747155 2.171719 15 H 3.293806 3.843446 3.421297 2.167116 2.175909 16 H 2.167118 3.421297 3.843452 3.293829 1.120257 6 7 8 9 10 6 C 0.000000 7 H 1.121794 0.000000 8 H 2.168515 2.263615 0.000000 9 H 3.494228 4.127511 2.436384 0.000000 10 H 3.868262 4.181946 3.414255 2.431190 0.000000 11 H 3.323250 3.414281 4.181899 4.306187 2.576079 12 H 2.171718 3.087941 3.849716 3.836877 3.811837 13 H 2.179134 2.436372 4.127486 4.903796 4.306187 14 H 2.875506 3.849714 3.087943 1.809032 2.918167 15 H 1.120257 1.803473 2.903351 4.210922 4.902731 16 H 2.175910 2.903332 1.803473 2.552836 4.259728 11 12 13 14 15 11 H 0.000000 12 H 2.918164 0.000000 13 H 2.431190 1.809032 0.000000 14 H 3.811844 2.334725 3.836874 0.000000 15 H 4.259735 2.442547 2.552846 3.362352 0.000000 16 H 4.902734 3.362402 4.210943 2.442563 2.286995 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7545641 4.6840669 2.7367175 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9134030731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000276 0.000000 0.000303 Rot= 1.000000 0.000000 0.000099 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.874172344749E-02 A.U. after 10 cycles NFock= 9 Conv=0.41D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.48D-02 Max=9.15D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.59D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.49D-06 Max=2.42D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.91D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.81D-08 Max=3.10D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.97D-09 Max=3.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000283872 -0.002618835 -0.003403196 2 6 0.001093443 -0.000126686 0.001666159 3 6 0.001093439 0.000126443 0.001666557 4 6 -0.000283848 0.002618872 -0.003403136 5 6 -0.000680671 0.000070955 0.001647913 6 6 -0.000680740 -0.000070762 0.001647681 7 1 -0.000406161 -0.000083954 0.000221133 8 1 -0.000406177 0.000083976 0.000221165 9 1 -0.000097757 0.000061610 -0.000859013 10 1 0.000229672 0.000238386 0.000741751 11 1 0.000229640 -0.000238428 0.000741848 12 1 0.000034221 0.000864330 -0.000360161 13 1 -0.000097763 -0.000061630 -0.000859035 14 1 0.000034201 -0.000864299 -0.000360151 15 1 0.000111176 -0.000046764 0.000345216 16 1 0.000111198 0.000046786 0.000345269 ------------------------------------------------------------------- Cartesian Forces: Max 0.003403196 RMS 0.001086589 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000948 at pt 46 Maximum DWI gradient std dev = 0.031926637 at pt 35 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 = 0.24683 NET REACTION COORDINATE UP TO THIS POINT = 4.47480 # 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 0.090590 -1.354271 0.377398 2 6 0 1.231307 -0.670330 -0.290188 3 6 0 1.231363 0.670226 -0.290187 4 6 0 0.090708 1.354261 0.377407 5 6 0 -1.222856 -0.760369 -0.112066 6 6 0 -1.222796 0.760475 -0.112042 7 1 0 -1.414320 1.129417 -1.154225 8 1 0 -1.414381 -1.129264 -1.154265 9 1 0 0.106962 -2.457244 0.186623 10 1 0 2.010792 -1.284362 -0.755772 11 1 0 2.010898 1.284193 -0.755771 12 1 0 0.174246 1.202826 1.489167 13 1 0 0.107172 2.457233 0.186635 14 1 0 0.174130 -1.202846 1.489159 15 1 0 -2.058353 1.141790 0.530005 16 1 0 -2.058460 -1.141639 0.529947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488180 0.000000 3 C 2.417771 1.340556 0.000000 4 C 2.708532 2.417772 1.488180 0.000000 5 C 1.522313 2.462265 2.846316 2.537064 0.000000 6 C 2.537062 2.846324 2.462270 1.522313 1.520844 7 H 3.283189 3.314361 2.820825 2.159065 2.166574 8 H 2.159064 2.820800 3.314326 3.283171 1.122027 9 H 1.119469 2.164384 3.357483 3.816311 2.176468 10 H 2.230725 1.096084 2.155155 3.454439 3.338473 11 H 3.454439 2.155155 1.096084 2.230725 3.879659 12 H 2.789584 2.791451 2.137115 1.125132 2.893091 13 H 3.816311 3.357483 2.164384 1.119470 3.494447 14 H 1.125132 2.137117 2.791453 2.789578 2.170547 15 H 3.297206 3.844263 3.423057 2.164924 2.174516 16 H 2.164925 3.423057 3.844269 3.297227 1.120617 6 7 8 9 10 6 C 0.000000 7 H 1.122027 0.000000 8 H 2.166575 2.258682 0.000000 9 H 3.494448 4.120231 2.424045 0.000000 10 H 3.879669 4.209096 3.451763 2.426588 0.000000 11 H 3.338480 3.451788 4.209051 4.302491 2.568554 12 H 2.170547 3.084875 3.866538 3.885520 3.820832 13 H 2.176468 2.424033 4.120206 4.914477 4.302491 14 H 2.893073 3.866536 3.084878 1.809593 2.901669 15 H 1.120617 1.803208 2.899854 4.214208 4.908908 16 H 2.174516 2.899836 1.803208 2.556900 4.269924 11 12 13 14 15 11 H 0.000000 12 H 2.901665 0.000000 13 H 2.426588 1.809593 0.000000 14 H 3.820836 2.405672 3.885515 0.000000 15 H 4.269931 2.430683 2.556911 3.376577 0.000000 16 H 4.908911 3.376625 4.214226 2.430697 2.283429 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7438338 4.6810092 2.7170421 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8073922533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000005 0.000000 -0.000014 Rot= 1.000000 0.000000 -0.000108 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.941146695445E-02 A.U. after 10 cycles NFock= 9 Conv=0.40D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.32D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.06D-04 Max=1.64D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.56D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.44D-06 Max=2.45D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.86D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.73D-08 Max=3.20D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.91D-09 Max=3.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000181429 -0.002029615 -0.002665096 2 6 0.000852801 -0.000067033 0.001506790 3 6 0.000852853 0.000066935 0.001507017 4 6 -0.000181326 0.002029650 -0.002665043 5 6 -0.000583359 -0.000009261 0.001232913 6 6 -0.000583320 0.000009324 0.001232746 7 1 -0.000337706 -0.000057000 0.000215127 8 1 -0.000337728 0.000057012 0.000215155 9 1 -0.000058077 0.000129054 -0.000675449 10 1 0.000185553 0.000134388 0.000469228 11 1 0.000185541 -0.000134414 0.000469279 12 1 0.000002479 0.000712666 -0.000353942 13 1 -0.000058089 -0.000129060 -0.000675454 14 1 0.000002446 -0.000712653 -0.000353939 15 1 0.000119673 -0.000045870 0.000270315 16 1 0.000119689 0.000045879 0.000270352 ------------------------------------------------------------------- Cartesian Forces: Max 0.002665096 RMS 0.000860061 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000658 at pt 70 Maximum DWI gradient std dev = 0.031311373 at pt 36 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.72417 # 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 0.089624 -1.363243 0.364748 2 6 0 1.235077 -0.670104 -0.283062 3 6 0 1.235133 0.669999 -0.283060 4 6 0 0.089742 1.363233 0.364757 5 6 0 -1.225531 -0.760114 -0.106333 6 6 0 -1.225470 0.760220 -0.106310 7 1 0 -1.433579 1.127343 -1.146143 8 1 0 -1.433642 -1.127190 -1.146183 9 1 0 0.103858 -2.461668 0.146859 10 1 0 2.026268 -1.280736 -0.733966 11 1 0 2.026375 1.280566 -0.733963 12 1 0 0.174999 1.239595 1.479918 13 1 0 0.104069 2.461657 0.146872 14 1 0 0.174881 -1.239613 1.479909 15 1 0 -2.053760 1.139892 0.546634 16 1 0 -2.053866 -1.139740 0.546579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487334 0.000000 3 C 2.421966 1.340103 0.000000 4 C 2.726476 2.421966 1.487334 0.000000 5 C 1.521615 2.468588 2.851547 2.541746 0.000000 6 C 2.541744 2.851554 2.468592 1.521615 1.520334 7 H 3.287241 3.331284 2.841848 2.158465 2.164945 8 H 2.158464 2.841824 3.331250 3.287224 1.122204 9 H 1.119918 2.161987 3.357372 3.831128 2.174089 10 H 2.228132 1.096435 2.152807 3.456573 3.352487 11 H 3.456573 2.152807 1.096435 2.228132 3.890140 12 H 2.832959 2.806922 2.134576 1.125228 2.911445 13 H 3.831128 3.357372 2.161987 1.119918 3.494533 14 H 1.125228 2.134578 2.806922 2.832953 2.169617 15 H 3.300433 3.844597 3.424326 2.162767 2.173097 16 H 2.162768 3.424326 3.844603 3.300453 1.120959 6 7 8 9 10 6 C 0.000000 7 H 1.122204 0.000000 8 H 2.164945 2.254533 0.000000 9 H 3.494534 4.112976 2.411782 0.000000 10 H 3.890149 4.235479 3.487761 2.422006 0.000000 11 H 3.352493 3.487786 4.235438 4.298399 2.561302 12 H 2.169616 3.081610 3.884044 3.934647 3.831520 13 H 2.174089 2.411771 4.112951 4.923325 4.298399 14 H 2.911427 3.884042 3.081614 1.809829 2.886272 15 H 1.120959 1.802853 2.896521 4.217388 4.913858 16 H 2.173097 2.896503 1.802853 2.561844 4.278688 11 12 13 14 15 11 H 0.000000 12 H 2.886268 0.000000 13 H 2.422005 1.809829 0.000000 14 H 3.831523 2.479208 3.934642 0.000000 15 H 4.278694 2.418331 2.561854 3.391148 0.000000 16 H 4.913862 3.391193 4.217406 2.418345 2.279631 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7322846 4.6779144 2.6978321 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7000910558 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000067 0.000000 -0.000116 Rot= 1.000000 0.000000 -0.000154 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.993629697814E-02 A.U. after 10 cycles NFock= 9 Conv=0.38D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.49D-02 Max=9.49D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.30D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.53D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.40D-06 Max=2.48D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.81D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.64D-08 Max=3.28D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.85D-09 Max=3.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124993 -0.001564645 -0.002020450 2 6 0.000598545 -0.000069162 0.001199446 3 6 0.000598598 0.000069126 0.001199574 4 6 -0.000124880 0.001564669 -0.002020404 5 6 -0.000405865 -0.000032554 0.000940641 6 6 -0.000405798 0.000032566 0.000940522 7 1 -0.000249707 -0.000047576 0.000190470 8 1 -0.000249728 0.000047581 0.000190496 9 1 -0.000041355 0.000176295 -0.000509788 10 1 0.000119266 0.000100019 0.000351218 11 1 0.000119257 -0.000100035 0.000351247 12 1 -0.000005719 0.000571098 -0.000346543 13 1 -0.000041372 -0.000176296 -0.000509787 14 1 -0.000005752 -0.000571093 -0.000346543 15 1 0.000109746 -0.000039623 0.000194937 16 1 0.000109758 0.000039628 0.000194964 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020450 RMS 0.000659460 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000619 at pt 47 Maximum DWI gradient std dev = 0.041467247 at pt 48 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 4.97363 # 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 0.088689 -1.372172 0.352125 2 6 0 1.238571 -0.669879 -0.275829 3 6 0 1.238627 0.669773 -0.275827 4 6 0 0.088808 1.372162 0.352135 5 6 0 -1.227947 -0.759883 -0.100605 6 6 0 -1.227886 0.759989 -0.100583 7 1 0 -1.452319 1.125273 -1.137858 8 1 0 -1.452384 -1.125119 -1.137896 9 1 0 0.100884 -2.465242 0.106656 10 1 0 2.040714 -1.277201 -0.712562 11 1 0 2.040821 1.277029 -0.712558 12 1 0 0.175668 1.277398 1.470071 13 1 0 0.101095 2.465232 0.106668 14 1 0 0.175547 -1.277417 1.470061 15 1 0 -2.048879 1.138018 0.562979 16 1 0 -2.048986 -1.137866 0.562927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486529 0.000000 3 C 2.426153 1.339652 0.000000 4 C 2.744334 2.426154 1.486529 0.000000 5 C 1.520984 2.474372 2.856328 2.546455 0.000000 6 C 2.546453 2.856334 2.474376 1.520984 1.519872 7 H 3.291198 3.347619 2.862127 2.157801 2.163342 8 H 2.157801 2.862104 3.347588 3.291182 1.122382 9 H 1.120360 2.159620 3.356945 3.845267 2.171865 10 H 2.225528 1.096817 2.150532 3.458705 3.365450 11 H 3.458704 2.150532 1.096817 2.225528 3.899787 12 H 2.877080 2.823086 2.132428 1.125302 2.930472 13 H 3.845266 3.356945 2.159619 1.120361 3.494379 14 H 1.125302 2.132429 2.823086 2.877073 2.169016 15 H 3.303742 3.844401 3.424989 2.160784 2.171705 16 H 2.160785 3.424990 3.844407 3.303761 1.121272 6 7 8 9 10 6 C 0.000000 7 H 1.122382 0.000000 8 H 2.163343 2.250392 0.000000 9 H 3.494381 4.105247 2.399475 0.000000 10 H 3.899796 4.260756 3.522183 2.417747 0.000000 11 H 3.365455 3.522207 4.260717 4.294073 2.554230 12 H 2.169015 3.078112 3.901811 3.983949 3.842949 13 H 2.171865 2.399465 4.105223 4.930475 4.294073 14 H 2.930455 3.901808 3.078116 1.809801 2.871008 15 H 1.121272 1.802469 2.893194 4.220569 4.917831 16 H 2.171705 2.893177 1.802469 2.567500 4.286249 11 12 13 14 15 11 H 0.000000 12 H 2.871004 0.000000 13 H 2.417746 1.809801 0.000000 14 H 3.842950 2.554814 3.983943 0.000000 15 H 4.286254 2.406419 2.567510 3.406640 0.000000 16 H 4.917835 3.406684 4.220585 2.406432 2.275884 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7198140 4.6759106 2.6794196 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5957493464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000074 0.000000 -0.000179 Rot= 1.000000 0.000000 -0.000160 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.103342273473E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.67D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.31D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.51D-05 Max=1.89D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.37D-06 Max=2.50D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.76D-07 Max=3.70D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 36 RMS=5.56D-08 Max=3.34D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.79D-09 Max=3.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078549 -0.001182288 -0.001469782 2 6 0.000391674 -0.000079484 0.000910520 3 6 0.000391713 0.000079469 0.000910595 4 6 -0.000078455 0.001182302 -0.001469747 5 6 -0.000255621 -0.000049028 0.000700218 6 6 -0.000255564 0.000049025 0.000700135 7 1 -0.000173334 -0.000040045 0.000161853 8 1 -0.000173350 0.000040050 0.000161876 9 1 -0.000028432 0.000209969 -0.000363721 10 1 0.000060112 0.000081323 0.000266648 11 1 0.000060104 -0.000081332 0.000266665 12 1 -0.000010496 0.000441496 -0.000338223 13 1 -0.000028450 -0.000209967 -0.000363719 14 1 -0.000010524 -0.000441493 -0.000338226 15 1 0.000094580 -0.000031871 0.000132445 16 1 0.000094592 0.000031875 0.000132463 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469782 RMS 0.000490082 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000578 at pt 47 Maximum DWI gradient std dev = 0.057115589 at pt 48 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 = 0.24946 NET REACTION COORDINATE UP TO THIS POINT = 5.22310 # 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 0.087785 -1.381069 0.339529 2 6 0 1.241760 -0.669658 -0.268522 3 6 0 1.241817 0.669553 -0.268519 4 6 0 0.087905 1.381059 0.339539 5 6 0 -1.230092 -0.759679 -0.094864 6 6 0 -1.230030 0.759785 -0.094842 7 1 0 -1.470454 1.123153 -1.129410 8 1 0 -1.470520 -1.122999 -1.129447 9 1 0 0.098031 -2.467959 0.066117 10 1 0 2.054275 -1.273724 -0.691344 11 1 0 2.054382 1.273552 -0.691339 12 1 0 0.176299 1.316072 1.459541 13 1 0 0.098242 2.467949 0.066130 14 1 0 0.176175 -1.316091 1.459531 15 1 0 -2.043757 1.136199 0.578993 16 1 0 -2.043864 -1.136046 0.578943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485762 0.000000 3 C 2.430342 1.339211 0.000000 4 C 2.762128 2.430342 1.485762 0.000000 5 C 1.520402 2.479579 2.860627 2.551192 0.000000 6 C 2.551190 2.860633 2.479583 1.520402 1.519464 7 H 3.294999 3.363243 2.881544 2.157037 2.161739 8 H 2.157036 2.881522 3.363214 3.294983 1.122573 9 H 1.120798 2.157310 3.356219 3.858731 2.169803 10 H 2.222904 1.097203 2.148301 3.460810 3.377439 11 H 3.460810 2.148300 1.097203 2.222904 3.908654 12 H 2.921785 2.839812 2.130612 1.125362 2.950059 13 H 3.858730 3.356219 2.157309 1.120798 3.493991 14 H 1.125362 2.130613 2.839811 2.921779 2.168715 15 H 3.307182 3.843700 3.425060 2.159000 2.170365 16 H 2.159001 3.425061 3.843706 3.307200 1.121558 6 7 8 9 10 6 C 0.000000 7 H 1.122573 0.000000 8 H 2.161739 2.246152 0.000000 9 H 3.493993 4.097013 2.387183 0.000000 10 H 3.908662 4.284931 3.555113 2.413884 0.000000 11 H 3.377445 3.555136 4.284895 4.289517 2.547276 12 H 2.168714 3.074357 3.919685 4.033193 3.854886 13 H 2.169803 2.387173 4.096990 4.935908 4.289517 14 H 2.950042 3.919682 3.074361 1.809561 2.855751 15 H 1.121559 1.802079 2.889869 4.223772 4.920910 16 H 2.170366 2.889853 1.802079 2.573848 4.292706 11 12 13 14 15 11 H 0.000000 12 H 2.855747 0.000000 13 H 2.413883 1.809560 0.000000 14 H 3.854887 2.632162 4.033187 0.000000 15 H 4.292710 2.395071 2.573859 3.423035 0.000000 16 H 4.920915 3.423077 4.223787 2.395084 2.272245 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.7064583 4.6750984 2.6618019 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4947923689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000072 0.000000 -0.000235 Rot= 1.000000 0.000000 -0.000161 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.106238762004E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=9.84D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.07D-04 Max=1.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.49D-05 Max=1.88D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.35D-06 Max=2.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.72D-07 Max=3.69D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.48D-08 Max=3.39D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.73D-09 Max=3.20D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000040797 -0.000855228 -0.001005348 2 6 0.000235146 -0.000089509 0.000659377 3 6 0.000235168 0.000089502 0.000659412 4 6 -0.000040725 0.000855235 -0.001005323 5 6 -0.000143742 -0.000061602 0.000496356 6 6 -0.000143702 0.000061596 0.000496302 7 1 -0.000111607 -0.000033095 0.000135902 8 1 -0.000111616 0.000033100 0.000135920 9 1 -0.000017814 0.000235199 -0.000235559 10 1 0.000013504 0.000066784 0.000197324 11 1 0.000013496 -0.000066788 0.000197334 12 1 -0.000014711 0.000322516 -0.000329901 13 1 -0.000017834 -0.000235196 -0.000235557 14 1 -0.000014732 -0.000322515 -0.000329905 15 1 0.000079978 -0.000025278 0.000081828 16 1 0.000079989 0.000025280 0.000081837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001005348 RMS 0.000349179 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000536 at pt 47 Maximum DWI gradient std dev = 0.081877979 at pt 48 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.47256 # 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 0.086906 -1.389866 0.326927 2 6 0 1.244696 -0.669444 -0.261139 3 6 0 1.244753 0.669338 -0.261136 4 6 0 0.087027 1.389857 0.326938 5 6 0 -1.232012 -0.759499 -0.089101 6 6 0 -1.231950 0.759606 -0.089080 7 1 0 -1.488116 1.121010 -1.120770 8 1 0 -1.488184 -1.120855 -1.120807 9 1 0 0.095303 -2.469744 0.025360 10 1 0 2.067085 -1.270323 -0.670184 11 1 0 2.067193 1.270150 -0.670178 12 1 0 0.176871 1.355322 1.448230 13 1 0 0.095514 2.469734 0.025373 14 1 0 0.176745 -1.355341 1.448220 15 1 0 -2.038383 1.134427 0.594780 16 1 0 -2.038490 -1.134274 0.594731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485028 0.000000 3 C 2.434491 1.338781 0.000000 4 C 2.779723 2.434492 1.485028 0.000000 5 C 1.519864 2.484309 2.864531 2.555911 0.000000 6 C 2.555910 2.864536 2.484313 1.519864 1.519105 7 H 3.298639 3.378306 2.900268 2.156203 2.160149 8 H 2.156203 2.900247 3.378279 3.298625 1.122773 9 H 1.121226 2.155056 3.355167 3.871374 2.167903 10 H 2.220277 1.097587 2.146121 3.462866 3.388605 11 H 3.462866 2.146121 1.097587 2.220277 3.916871 12 H 2.966728 2.856899 2.129056 1.125416 2.969984 13 H 3.871373 3.355167 2.155056 1.121227 3.493334 14 H 1.125416 2.129058 2.856898 2.966721 2.168635 15 H 3.310688 3.842546 3.424600 2.157394 2.169074 16 H 2.157395 3.424601 3.842552 3.310705 1.121824 6 7 8 9 10 6 C 0.000000 7 H 1.122773 0.000000 8 H 2.160150 2.241864 0.000000 9 H 3.493336 4.088318 2.375001 0.000000 10 H 3.916877 4.308243 3.586829 2.410460 0.000000 11 H 3.388610 3.586851 4.308210 4.284732 2.540473 12 H 2.168635 3.070317 3.937488 4.081953 3.867119 13 H 2.167902 2.374992 4.088295 4.939478 4.284732 14 H 2.969969 3.937485 3.070321 1.809159 2.840467 15 H 1.121824 1.801689 2.886564 4.226926 4.923193 16 H 2.169074 2.886548 1.801690 2.580840 4.298170 11 12 13 14 15 11 H 0.000000 12 H 2.840463 0.000000 13 H 2.410459 1.809159 0.000000 14 H 3.867119 2.710663 4.081947 0.000000 15 H 4.298173 2.384224 2.580850 3.440072 0.000000 16 H 4.923198 3.440112 4.226939 2.384235 2.268701 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6925654 4.6752145 2.6449411 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3974212841 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000070 0.000000 -0.000280 Rot= 1.000000 0.000000 -0.000163 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.108213414535E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.00D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.48D-05 Max=1.86D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.33D-06 Max=2.54D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.67D-07 Max=3.67D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.39D-08 Max=3.43D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.67D-09 Max=3.11D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010449 -0.000574337 -0.000614708 2 6 0.000119993 -0.000098310 0.000442072 3 6 0.000120011 0.000098307 0.000442093 4 6 -0.000010397 0.000574341 -0.000614697 5 6 -0.000064431 -0.000071021 0.000322374 6 6 -0.000064407 0.000071015 0.000322348 7 1 -0.000062004 -0.000026869 0.000113718 8 1 -0.000062008 0.000026871 0.000113731 9 1 -0.000009131 0.000252465 -0.000123740 10 1 -0.000022762 0.000054898 0.000139744 11 1 -0.000022768 -0.000054899 0.000139749 12 1 -0.000018320 0.000213890 -0.000319746 13 1 -0.000009153 -0.000252462 -0.000123740 14 1 -0.000018333 -0.000213888 -0.000319750 15 1 0.000067074 -0.000020034 0.000040274 16 1 0.000067083 0.000020034 0.000040277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614708 RMS 0.000234075 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000537 at pt 37 Maximum DWI gradient std dev = 0.124440317 at pt 72 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 = 0.24947 NET REACTION COORDINATE UP TO THIS POINT = 5.72204 # 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 0.086045 -1.398473 0.314278 2 6 0 1.247453 -0.669235 -0.253676 3 6 0 1.247509 0.669129 -0.253672 4 6 0 0.086166 1.398463 0.314288 5 6 0 -1.233770 -0.759341 -0.083309 6 6 0 -1.233709 0.759448 -0.083288 7 1 0 -1.505488 1.118882 -1.111889 8 1 0 -1.505557 -1.118726 -1.111925 9 1 0 0.092706 -2.470516 -0.015505 10 1 0 2.079287 -1.267029 -0.648930 11 1 0 2.079394 1.266855 -0.648923 12 1 0 0.177360 1.394819 1.436052 13 1 0 0.092916 2.470507 -0.015492 14 1 0 0.177231 -1.394837 1.436042 15 1 0 -2.032731 1.132694 0.610467 16 1 0 -2.032838 -1.132542 0.610419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484327 0.000000 3 C 2.438553 1.338363 0.000000 4 C 2.796936 2.438554 1.484327 0.000000 5 C 1.519367 2.488697 2.868153 2.560554 0.000000 6 C 2.560553 2.868157 2.488701 1.519367 1.518789 7 H 3.302121 3.393018 2.918529 2.155345 2.158594 8 H 2.155344 2.918509 3.392992 3.302107 1.122977 9 H 1.121641 2.152854 3.353754 3.883016 2.166162 10 H 2.217670 1.097968 2.144013 3.464848 3.399121 11 H 3.464848 2.144012 1.097968 2.217669 3.924596 12 H 3.011510 2.874125 2.127678 1.125470 2.990009 13 H 3.883015 3.353754 2.152854 1.121641 3.492366 14 H 1.125470 2.127679 2.874123 3.011504 2.168688 15 H 3.314173 3.841002 3.423683 2.155941 2.167824 16 H 2.155941 3.423685 3.841008 3.314190 1.122072 6 7 8 9 10 6 C 0.000000 7 H 1.122976 0.000000 8 H 2.158595 2.237608 0.000000 9 H 3.492368 4.079223 2.363031 0.000000 10 H 3.924602 4.330995 3.617660 2.407512 0.000000 11 H 3.399126 3.617681 4.330963 4.279730 2.533884 12 H 2.168688 3.065962 3.955035 4.129770 3.879421 13 H 2.166161 2.363022 4.079201 4.941024 4.279730 14 H 2.989993 3.955032 3.065966 1.808651 2.825112 15 H 1.122072 1.801301 2.883304 4.229947 4.924779 16 H 2.167824 2.883288 1.801301 2.588415 4.302745 11 12 13 14 15 11 H 0.000000 12 H 2.825107 0.000000 13 H 2.407511 1.808651 0.000000 14 H 3.879421 2.789656 4.129764 0.000000 15 H 4.302748 2.373774 2.588425 3.457445 0.000000 16 H 4.924784 3.457484 4.229960 2.373785 2.265236 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6785681 4.6758935 2.6287950 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3037854407 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000070 0.000000 -0.000310 Rot= 1.000000 0.000000 -0.000164 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109401743735E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.50D-02 Max=1.02D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.47D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.30D-06 Max=2.55D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.63D-07 Max=3.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=5.31D-08 Max=3.47D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.62D-09 Max=3.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014241 -0.000337267 -0.000283471 2 6 0.000034025 -0.000106047 0.000252806 3 6 0.000034037 0.000106047 0.000252814 4 6 0.000014271 0.000337271 -0.000283470 5 6 -0.000007772 -0.000078125 0.000172530 6 6 -0.000007761 0.000078119 0.000172528 7 1 -0.000021271 -0.000021555 0.000094884 8 1 -0.000021271 0.000021556 0.000094890 9 1 -0.000002086 0.000262278 -0.000026541 10 1 -0.000051798 0.000045487 0.000091153 11 1 -0.000051804 -0.000045485 0.000091155 12 1 -0.000021179 0.000116324 -0.000306548 13 1 -0.000002107 -0.000262280 -0.000026542 14 1 -0.000021185 -0.000116321 -0.000306547 15 1 0.000055827 -0.000015939 0.000005180 16 1 0.000055832 0.000015937 0.000005180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337271 RMS 0.000145829 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000487 at pt 63 Maximum DWI gradient std dev = 0.210011582 at pt 94 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 = 0.24948 NET REACTION COORDINATE UP TO THIS POINT = 5.97152 # 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 0.085196 -1.406818 0.301544 2 6 0 1.250085 -0.669031 -0.246125 3 6 0 1.250142 0.668925 -0.246121 4 6 0 0.085318 1.406809 0.301554 5 6 0 -1.235416 -0.759201 -0.077481 6 6 0 -1.235354 0.759307 -0.077460 7 1 0 -1.522713 1.116802 -1.102718 8 1 0 -1.522779 -1.116644 -1.102756 9 1 0 0.090241 -2.470220 -0.056400 10 1 0 2.090981 -1.263867 -0.627460 11 1 0 2.091088 1.263691 -0.627454 12 1 0 0.177750 1.434294 1.422948 13 1 0 0.090452 2.470212 -0.056389 14 1 0 0.177617 -1.434312 1.422938 15 1 0 -2.026773 1.130994 0.626157 16 1 0 -2.026881 -1.130843 0.626107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483657 0.000000 3 C 2.442488 1.337956 0.000000 4 C 2.813628 2.442488 1.483657 0.000000 5 C 1.518909 2.492847 2.871581 2.565074 0.000000 6 C 2.565072 2.871586 2.492851 1.518909 1.518508 7 H 3.305447 3.407545 2.936507 2.154495 2.157090 8 H 2.154494 2.936486 3.407517 3.305432 1.123179 9 H 1.122040 2.150701 3.351954 3.893522 2.164578 10 H 2.215097 1.098341 2.141989 3.466737 3.409117 11 H 3.466737 2.141988 1.098341 2.215097 3.931945 12 H 3.055820 2.891312 2.126408 1.125533 3.009941 13 H 3.893521 3.351954 2.150701 1.122040 3.491056 14 H 1.125533 2.126409 2.891310 3.055813 2.168801 15 H 3.317571 3.839110 3.422360 2.154616 2.166608 16 H 2.154617 3.422362 3.839118 3.317589 1.122307 6 7 8 9 10 6 C 0.000000 7 H 1.123179 0.000000 8 H 2.157090 2.233446 0.000000 9 H 3.491059 4.069783 2.351354 0.000000 10 H 3.931951 4.353417 3.647855 2.405069 0.000000 11 H 3.409122 3.647878 4.353383 4.274528 2.527559 12 H 2.168800 3.061269 3.972187 4.176286 3.891620 13 H 2.164578 2.351345 4.069758 4.940432 4.274528 14 H 3.009925 3.972184 3.061273 1.808088 2.809653 15 H 1.122307 1.800913 2.880109 4.232774 4.925730 16 H 2.166608 2.880092 1.800913 2.596527 4.306497 11 12 13 14 15 11 H 0.000000 12 H 2.809648 0.000000 13 H 2.405068 1.808088 0.000000 14 H 3.891619 2.868606 4.176279 0.000000 15 H 4.306499 2.363639 2.596539 3.474909 0.000000 16 H 4.925737 3.474951 4.232788 2.363650 2.261837 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.6768481 4.6648017 2.6133333 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2139970646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000071 0.000000 -0.000329 Rot= 1.000000 0.000000 -0.000167 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = -0.109916589899E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.51D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.33D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.08D-04 Max=1.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.46D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=3.28D-06 Max=2.56D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.59D-07 Max=3.61D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=5.23D-08 Max=3.49D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 0 RMS=6.56D-09 Max=2.92D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034682 -0.000141231 0.000001104 2 6 -0.000032318 -0.000112863 0.000086541 3 6 -0.000032312 0.000112868 0.000086546 4 6 0.000034689 0.000141242 0.000001100 5 6 0.000033990 -0.000083550 0.000042172 6 6 0.000033992 0.000083561 0.000042194 7 1 0.000013072 -0.000017165 0.000078605 8 1 0.000013070 0.000017160 0.000078587 9 1 0.000003582 0.000265907 0.000058044 10 1 -0.000075542 0.000038178 0.000049201 11 1 -0.000075544 -0.000038172 0.000049200 12 1 -0.000023301 0.000030121 -0.000290468 13 1 0.000003559 -0.000265929 0.000058048 14 1 -0.000023300 -0.000030117 -0.000290444 15 1 0.000045845 -0.000012736 -0.000025218 16 1 0.000045833 0.000012727 -0.000025211 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290468 RMS 0.000098187 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000430 at pt 152 Maximum DWI gradient std dev = 0.446916369 at pt 178 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 = 0.24952 NET REACTION COORDINATE UP TO THIS POINT = 6.22104 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000845 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 0.373593 -1.418871 0.520411 2 6 0 1.226848 -0.703743 -0.280646 3 6 0 1.226919 0.703648 -0.280672 4 6 0 0.373746 1.418843 0.520424 5 6 0 -1.497894 -0.684513 -0.254441 6 6 0 -1.497866 0.684637 -0.254423 7 1 0 -1.315475 1.244712 -1.183172 8 1 0 -1.315497 -1.244543 -1.183212 9 1 0 0.249610 -2.500940 0.376705 10 1 0 1.810394 -1.220090 -1.060061 11 1 0 1.810462 1.219933 -1.060126 12 1 0 0.048883 1.043114 1.502913 13 1 0 0.249842 2.500924 0.376769 14 1 0 0.048801 -1.043225 1.502950 15 1 0 -2.015977 1.244819 0.538369 16 1 0 -2.016060 -1.244701 0.538308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371548 0.000000 3 C 2.423837 1.407391 0.000000 4 C 2.837714 2.423813 1.371554 0.000000 5 C 2.154563 2.724935 3.058150 2.920198 0.000000 6 C 2.920184 3.058162 2.724978 2.154618 1.369150 7 H 3.584665 3.327827 2.751549 2.405417 2.148890 8 H 2.405358 2.751474 3.327748 3.584626 1.099781 9 H 1.098588 2.148726 3.414186 3.924380 2.598369 10 H 2.145181 1.102101 2.156075 3.394975 3.446830 11 H 3.394993 2.156090 1.102099 2.145194 3.901443 12 H 2.670603 2.760470 2.164296 1.100905 2.909554 13 H 3.924378 3.414180 2.148745 1.098585 3.687819 14 H 1.100901 2.164315 2.760586 2.670716 2.368409 15 H 3.578494 3.870865 3.388225 2.396119 2.149251 16 H 2.396058 3.388181 3.870879 3.578541 1.100344 6 7 8 9 10 6 C 0.000000 7 H 1.099785 0.000000 8 H 2.148870 2.489255 0.000000 9 H 3.687804 4.348864 2.541935 0.000000 10 H 3.901490 3.982645 3.128412 2.478088 0.000000 11 H 3.446844 3.128456 3.982514 4.283181 2.440023 12 H 2.368368 3.019465 3.782880 3.724105 3.846277 13 H 2.598420 2.541988 4.348833 5.001864 4.283194 14 H 2.909647 3.783009 3.019488 1.853021 3.115046 15 H 1.100347 1.858604 3.106677 4.380609 4.824093 16 H 2.149254 3.106685 1.858607 2.595671 4.146943 11 12 13 14 15 11 H 0.000000 12 H 3.115059 0.000000 13 H 2.478133 1.853049 0.000000 14 H 3.846387 2.086339 3.724203 0.000000 15 H 4.146980 2.287942 2.595737 3.229376 0.000000 16 H 4.824073 3.229327 4.380652 2.287963 2.489521 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3622856 3.8229478 2.4375318 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0957591103 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.001254 -0.000002 -0.003347 Rot= 0.999997 0.000000 0.002376 0.000000 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.110703496944 A.U. after 16 cycles NFock= 15 Conv=0.24D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.67D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.27D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.40D-04 Max=6.43D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.15D-04 Max=9.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.14D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.76D-06 Max=2.32D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.51D-07 Max=4.23D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.73D-08 Max=1.08D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.66D-08 Max=1.46D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.20D-09 Max=9.62D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010464109 -0.003566075 0.003653772 2 6 -0.000556997 -0.002684310 0.000886894 3 6 -0.000568693 0.002688377 0.000899033 4 6 0.010462592 0.003555708 0.003645995 5 6 -0.010503575 0.002915991 -0.004197956 6 6 -0.010503059 -0.002911395 -0.004194381 7 1 0.000549385 0.000019570 0.000423022 8 1 0.000547128 -0.000022764 0.000419941 9 1 0.000349415 -0.000172223 0.000213735 10 1 -0.000321406 0.000177768 -0.000312834 11 1 -0.000319021 -0.000178429 -0.000310891 12 1 -0.000615627 -0.000075679 -0.000732934 13 1 0.000349289 0.000171539 0.000214351 14 1 -0.000618746 0.000082304 -0.000733707 15 1 0.000643194 0.000030020 0.000062265 16 1 0.000642010 -0.000030400 0.000063695 ------------------------------------------------------------------- Cartesian Forces: Max 0.010503575 RMS 0.003430753 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017294 at pt 1 Maximum DWI gradient std dev = 0.027271516 at pt 22 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 0.24942 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390015 -1.424310 0.525467 2 6 0 1.225791 -0.708078 -0.279059 3 6 0 1.225855 0.707981 -0.279074 4 6 0 0.390161 1.424276 0.525476 5 6 0 -1.514013 -0.679182 -0.260850 6 6 0 -1.513981 0.679308 -0.260826 7 1 0 -1.305387 1.247241 -1.178942 8 1 0 -1.305444 -1.247087 -1.178989 9 1 0 0.256840 -2.504832 0.380806 10 1 0 1.805309 -1.217406 -1.066234 11 1 0 1.805399 1.217246 -1.066268 12 1 0 0.036620 1.040335 1.494378 13 1 0 0.257070 2.504813 0.380853 14 1 0 0.036510 -1.040378 1.494387 15 1 0 -2.006882 1.247498 0.541885 16 1 0 -2.006970 -1.247375 0.541826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363367 0.000000 3 C 2.427463 1.416060 0.000000 4 C 2.848586 2.427445 1.363365 0.000000 5 C 2.190624 2.740017 3.071063 2.944269 0.000000 6 C 2.944260 3.071078 2.740046 2.190663 1.358489 7 H 3.593965 3.322638 2.740027 2.410656 2.144183 8 H 2.410634 2.739992 3.322591 3.593947 1.099544 9 H 1.098267 2.145370 3.420029 3.934030 2.623097 10 H 2.139947 1.102225 2.159283 3.393327 3.457778 11 H 3.393339 2.159287 1.102224 2.139955 3.906870 12 H 2.671731 2.759738 2.160988 1.100533 2.905516 13 H 3.934030 3.420025 2.145379 1.098266 3.699505 14 H 1.100534 2.161000 2.759794 2.671774 2.369692 15 H 3.589421 3.866316 3.378704 2.403608 2.144621 16 H 2.403562 3.378674 3.866323 3.589460 1.100063 6 7 8 9 10 6 C 0.000000 7 H 1.099543 0.000000 8 H 2.144179 2.494328 0.000000 9 H 3.699492 4.353322 2.540789 0.000000 10 H 3.906902 3.970342 3.112937 2.479747 0.000000 11 H 3.457802 3.112971 3.970263 4.283214 2.434652 12 H 2.369693 2.998404 3.765676 3.722465 3.844786 13 H 2.623136 2.540811 4.353310 5.009644 4.283224 14 H 2.905531 3.765710 2.998417 1.852898 3.117172 15 H 1.100062 1.858316 3.110687 4.385244 4.816077 16 H 2.144620 3.110686 1.858317 2.594602 4.137659 11 12 13 14 15 11 H 0.000000 12 H 3.117175 0.000000 13 H 2.479780 1.852898 0.000000 14 H 3.844839 2.080713 3.722497 0.000000 15 H 4.137699 2.264080 2.594658 3.212023 0.000000 16 H 4.816065 3.212044 4.385283 2.264073 2.494873 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3435739 3.7829387 2.4180953 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9501288605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000368 0.000001 -0.000121 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.108373601397 A.U. after 12 cycles NFock= 11 Conv=0.85D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.64D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.04D-03 Max=3.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.82D-04 Max=5.60D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.85D-05 Max=7.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.85D-05 Max=1.58D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.39D-06 Max=1.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.36D-07 Max=3.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 46 RMS=6.61D-08 Max=7.43D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.24D-08 Max=1.16D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.77D-09 Max=9.43D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016279300 -0.005894366 0.005810156 2 6 -0.000568077 -0.003601153 0.001172582 3 6 -0.000568757 0.003598762 0.001176339 4 6 0.016275337 0.005893676 0.005808912 5 6 -0.016617336 0.003986449 -0.006611943 6 6 -0.016613668 -0.003984457 -0.006610033 7 1 0.000729164 0.000095031 0.000481420 8 1 0.000728391 -0.000095327 0.000481017 9 1 0.000744001 -0.000370518 0.000420694 10 1 -0.000427803 0.000256318 -0.000492928 11 1 -0.000427391 -0.000256085 -0.000492178 12 1 -0.000875826 -0.000106236 -0.000908448 13 1 0.000743909 0.000370451 0.000419627 14 1 -0.000875828 0.000107353 -0.000909978 15 1 0.000737341 0.000118748 0.000127360 16 1 0.000737244 -0.000118649 0.000127402 ------------------------------------------------------------------- Cartesian Forces: Max 0.016617336 RMS 0.005354424 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017182 at pt 67 Maximum DWI gradient std dev = 0.020523295 at pt 25 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.49875 # 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 0.406322 -1.430246 0.531060 2 6 0 1.225244 -0.711666 -0.277871 3 6 0 1.225307 0.711567 -0.277883 4 6 0 0.406465 1.430211 0.531068 5 6 0 -1.530621 -0.675063 -0.267422 6 6 0 -1.530585 0.675191 -0.267397 7 1 0 -1.297312 1.249427 -1.175341 8 1 0 -1.297376 -1.249274 -1.175390 9 1 0 0.267031 -2.509705 0.386254 10 1 0 1.800838 -1.214644 -1.072172 11 1 0 1.800931 1.214486 -1.072199 12 1 0 0.026268 1.038689 1.486391 13 1 0 0.267261 2.509684 0.386292 14 1 0 0.026158 -1.038720 1.486393 15 1 0 -2.000230 1.249860 0.544256 16 1 0 -2.000319 -1.249737 0.544198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356967 0.000000 3 C 2.431560 1.423232 0.000000 4 C 2.860457 2.431547 1.356966 0.000000 5 C 2.227021 2.756128 3.085124 2.970196 0.000000 6 C 2.970186 3.085138 2.756153 2.227053 1.350254 7 H 3.604833 3.318829 2.730995 2.418134 2.140657 8 H 2.418121 2.730966 3.318787 3.604818 1.099331 9 H 1.097999 2.142937 3.425779 3.945041 2.650426 10 H 2.135769 1.102365 2.161578 3.392627 3.469494 11 H 3.392636 2.161581 1.102365 2.135776 3.913732 12 H 2.674460 2.759330 2.158093 1.100218 2.904601 13 H 3.945040 3.425776 2.142944 1.097998 3.715150 14 H 1.100218 2.158102 2.759372 2.674491 2.373115 15 H 3.602033 3.863568 3.371908 2.413479 2.141187 16 H 2.413437 3.371880 3.863573 3.602069 1.099815 6 7 8 9 10 6 C 0.000000 7 H 1.099330 0.000000 8 H 2.140655 2.498700 0.000000 9 H 3.715137 4.360828 2.544560 0.000000 10 H 3.913760 3.959902 3.100126 2.481281 0.000000 11 H 3.469517 3.100156 3.959832 4.283635 2.429130 12 H 2.373119 2.980117 3.751251 3.722817 3.843546 13 H 2.650458 2.544570 4.360815 5.019389 4.283643 14 H 2.904603 3.751269 2.980128 1.852599 3.118765 15 H 1.099814 1.857716 3.113978 4.393150 4.809859 16 H 2.141187 3.113977 1.857717 2.598719 4.130700 11 12 13 14 15 11 H 0.000000 12 H 3.118768 0.000000 13 H 2.481306 1.852599 0.000000 14 H 3.843586 2.077409 3.722839 0.000000 15 H 4.130739 2.244751 2.598774 3.198667 0.000000 16 H 4.809848 3.198699 4.393188 2.244742 2.499597 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3218628 3.7393540 2.3966979 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7683415872 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000411 0.000000 -0.000106 Rot= 1.000000 0.000000 -0.000039 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.105387672451 A.U. after 12 cycles NFock= 11 Conv=0.30D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.63D-02 Max=1.24D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.81D-03 Max=3.19D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.24D-04 Max=5.07D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.72D-05 Max=6.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.52D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.01D-06 Max=1.26D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.63D-07 Max=2.10D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 34 RMS=4.70D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.74D-09 Max=8.12D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018318408 -0.007118553 0.006977097 2 6 -0.000158987 -0.003358258 0.000962686 3 6 -0.000159453 0.003356592 0.000965976 4 6 0.018315351 0.007117072 0.006976192 5 6 -0.019252111 0.003395656 -0.007619462 6 6 -0.019248765 -0.003393454 -0.007617746 7 1 0.000605531 0.000102520 0.000420770 8 1 0.000604985 -0.000102614 0.000420597 9 1 0.001161669 -0.000527481 0.000613375 10 1 -0.000405432 0.000283996 -0.000531866 11 1 -0.000405246 -0.000283865 -0.000531279 12 1 -0.000797559 -0.000017697 -0.000885046 13 1 0.001161564 0.000527344 0.000612556 14 1 -0.000797603 0.000018690 -0.000885590 15 1 0.000528846 0.000133481 0.000060861 16 1 0.000528802 -0.000133430 0.000060878 ------------------------------------------------------------------- Cartesian Forces: Max 0.019252111 RMS 0.006096529 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012536 at pt 45 Maximum DWI gradient std dev = 0.012453119 at pt 25 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 0.74809 # 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 0.422430 -1.436549 0.537059 2 6 0 1.225169 -0.714532 -0.277041 3 6 0 1.225232 0.714431 -0.277051 4 6 0 0.422570 1.436513 0.537067 5 6 0 -1.547588 -0.672078 -0.274097 6 6 0 -1.547550 0.672208 -0.274071 7 1 0 -1.291846 1.251232 -1.172642 8 1 0 -1.291915 -1.251080 -1.172692 9 1 0 0.280833 -2.515621 0.393252 10 1 0 1.797165 -1.211870 -1.077689 11 1 0 1.797259 1.211713 -1.077710 12 1 0 0.018293 1.038433 1.479370 13 1 0 0.281062 2.515599 0.393282 14 1 0 0.018182 -1.038455 1.479368 15 1 0 -1.996717 1.251872 0.545254 16 1 0 -1.996806 -1.251748 0.545196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352205 0.000000 3 C 2.435977 1.428963 0.000000 4 C 2.873062 2.435966 1.352204 0.000000 5 C 2.263484 2.773084 3.100153 2.997610 0.000000 6 C 2.997600 3.100166 2.773105 2.263510 1.344286 7 H 3.617456 3.316880 2.725055 2.428302 2.138203 8 H 2.428296 2.725029 3.316842 3.617442 1.099129 9 H 1.097783 2.141258 3.431390 3.957289 2.680882 10 H 2.132554 1.102525 2.163045 3.392769 3.482026 11 H 3.392776 2.163048 1.102524 2.132559 3.922049 12 H 2.678957 2.759423 2.155619 1.099928 2.907314 13 H 3.957288 3.431387 2.141263 1.097782 3.735056 14 H 1.099928 2.155625 2.759455 2.678979 2.379182 15 H 3.616620 3.863089 3.368380 2.426336 2.138840 16 H 2.426297 3.368353 3.863092 3.616655 1.099570 6 7 8 9 10 6 C 0.000000 7 H 1.099129 0.000000 8 H 2.138202 2.502313 0.000000 9 H 3.735045 4.372017 2.554365 0.000000 10 H 3.922075 3.951946 3.090789 2.482478 0.000000 11 H 3.482047 3.090816 3.951882 4.284425 2.423583 12 H 2.379188 2.965622 3.740581 3.725571 3.842759 13 H 2.680909 2.554365 4.372002 5.031220 4.284431 14 H 2.907307 3.740588 2.965634 1.852202 3.119839 15 H 1.099570 1.856881 3.116545 4.405036 4.805986 16 H 2.138840 3.116544 1.856882 2.609234 4.126689 11 12 13 14 15 11 H 0.000000 12 H 3.119840 0.000000 13 H 2.482497 1.852202 0.000000 14 H 3.842789 2.076888 3.725586 0.000000 15 H 4.126727 2.231231 2.609287 3.190295 0.000000 16 H 4.805975 3.190334 4.405073 2.231221 2.503620 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2976856 3.6925732 2.3735787 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.5506171730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000453 0.000000 -0.000079 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.102234578517 A.U. after 11 cycles NFock= 10 Conv=0.80D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.23D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.62D-03 Max=2.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.73D-04 Max=4.57D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.76D-05 Max=5.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.22D-05 Max=9.52D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.66D-06 Max=9.15D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.06D-07 Max=1.39D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 24 RMS=3.40D-08 Max=2.93D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.08D-09 Max=5.36D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018080534 -0.007371901 0.007237623 2 6 0.000277503 -0.002663007 0.000656811 3 6 0.000277208 0.002661652 0.000659457 4 6 0.018078261 0.007370424 0.007236823 5 6 -0.019521558 0.002375128 -0.007677639 6 6 -0.019518778 -0.002372940 -0.007676300 7 1 0.000342213 0.000084174 0.000299205 8 1 0.000341815 -0.000084201 0.000299067 9 1 0.001519923 -0.000625183 0.000760972 10 1 -0.000319470 0.000277368 -0.000486330 11 1 -0.000319375 -0.000277268 -0.000485904 12 1 -0.000571831 0.000108874 -0.000742597 13 1 0.001519837 0.000625018 0.000760331 14 1 -0.000571761 -0.000108182 -0.000742946 15 1 0.000192762 0.000120002 -0.000049279 16 1 0.000192717 -0.000119958 -0.000049293 ------------------------------------------------------------------- Cartesian Forces: Max 0.019521558 RMS 0.006095202 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= -0.0027867293 Current lowest Hessian eigenvalue = 0.0001581390 Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000007659 at pt 34 Maximum DWI gradient std dev = 0.009335486 at pt 47 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 = 0.24933 NET REACTION COORDINATE UP TO THIS POINT = 0.99742 # 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 0.438271 -1.443015 0.543269 2 6 0 1.225477 -0.716772 -0.276473 3 6 0 1.225540 0.716671 -0.276481 4 6 0 0.438409 1.442977 0.543276 5 6 0 -1.564747 -0.669995 -0.280796 6 6 0 -1.564706 0.670126 -0.280768 7 1 0 -1.289256 1.252678 -1.170961 8 1 0 -1.289328 -1.252525 -1.171013 9 1 0 0.298459 -2.522465 0.401798 10 1 0 1.794390 -1.209138 -1.082619 11 1 0 1.794485 1.208982 -1.082636 12 1 0 0.012752 1.039623 1.473531 13 1 0 0.298688 2.522441 0.401822 14 1 0 0.012642 -1.039639 1.473527 15 1 0 -1.996597 1.253549 0.544841 16 1 0 -1.996687 -1.253424 0.544783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348740 0.000000 3 C 2.440496 1.433443 0.000000 4 C 2.885992 2.440488 1.348739 0.000000 5 C 2.299723 2.790619 3.115856 3.025951 0.000000 6 C 3.025941 3.115867 2.790638 2.299744 1.340121 7 H 3.631762 3.317035 2.722425 2.441240 2.136577 8 H 2.441239 2.722403 3.316999 3.631748 1.098946 9 H 1.097622 2.140080 3.436792 3.970433 2.714612 10 H 2.130086 1.102704 2.163836 3.393513 3.495339 11 H 3.393518 2.163838 1.102703 2.130090 3.931658 12 H 2.685134 2.760098 2.153530 1.099661 2.913582 13 H 3.970432 3.436790 2.140083 1.097622 3.758990 14 H 1.099661 2.153535 2.760122 2.685150 2.387978 15 H 3.633186 3.865033 3.368230 2.442364 2.137332 16 H 2.442328 3.368204 3.865035 3.633219 1.099337 6 7 8 9 10 6 C 0.000000 7 H 1.098946 0.000000 8 H 2.136576 2.505203 0.000000 9 H 3.758979 4.387039 2.570516 0.000000 10 H 3.931682 3.946797 3.085290 2.483169 0.000000 11 H 3.495357 3.085315 3.946737 4.285479 2.418120 12 H 2.387984 2.955327 3.734028 3.730779 3.842533 13 H 2.714634 2.570508 4.387024 5.044907 4.285484 14 H 2.913568 3.734029 2.955341 1.851775 3.120455 15 H 1.099337 1.855885 3.118459 4.421089 4.804688 16 H 2.137332 3.118459 1.855886 2.626520 4.125853 11 12 13 14 15 11 H 0.000000 12 H 3.120456 0.000000 13 H 2.483184 1.851775 0.000000 14 H 3.842555 2.079262 3.730789 0.000000 15 H 4.125890 2.223896 2.626571 3.187194 0.000000 16 H 4.804677 3.187238 4.421125 2.223887 2.506973 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2720540 3.6434081 2.3492125 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.3027808112 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000489 0.000000 -0.000043 Rot= 1.000000 0.000000 -0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.991894996621E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.33D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.46D-03 Max=2.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.31D-04 Max=4.13D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.97D-05 Max=5.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.01D-05 Max=7.51D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.35D-06 Max=7.64D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.69D-07 Max=1.02D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.37D-08 Max=1.62D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.06D-09 Max=3.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016682279 -0.006960422 0.006858881 2 6 0.000586878 -0.001938606 0.000421174 3 6 0.000586659 0.001937517 0.000423250 4 6 0.016680644 0.006959059 0.006858233 5 6 -0.018419238 0.001499864 -0.007181895 6 6 -0.018417060 -0.001497853 -0.007180882 7 1 0.000062306 0.000059609 0.000168475 8 1 0.000062002 -0.000059597 0.000168359 9 1 0.001768345 -0.000655748 0.000847064 10 1 -0.000212874 0.000251145 -0.000398344 11 1 -0.000212819 -0.000251072 -0.000398027 12 1 -0.000330201 0.000223837 -0.000564139 13 1 0.001768284 0.000655571 0.000846574 14 1 -0.000330099 -0.000223354 -0.000564357 15 1 -0.000137530 0.000097156 -0.000152171 16 1 -0.000137576 -0.000097106 -0.000152196 ------------------------------------------------------------------- Cartesian Forces: Max 0.018419238 RMS 0.005686901 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004243 at pt 34 Maximum DWI gradient std dev = 0.007200834 at pt 47 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 1.24677 # 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 0.453811 -1.449456 0.549511 2 6 0 1.226081 -0.718502 -0.276072 3 6 0 1.226144 0.718400 -0.276077 4 6 0 0.453948 1.449418 0.549518 5 6 0 -1.581960 -0.668558 -0.287444 6 6 0 -1.581917 0.668691 -0.287415 7 1 0 -1.289523 1.253800 -1.170300 8 1 0 -1.289598 -1.253647 -1.170353 9 1 0 0.319791 -2.530013 0.411738 10 1 0 1.792591 -1.206496 -1.086821 11 1 0 1.792686 1.206341 -1.086835 12 1 0 0.009412 1.042179 1.468894 13 1 0 0.320018 2.529987 0.411758 14 1 0 0.009303 -1.042189 1.468889 15 1 0 -1.999795 1.254918 0.543119 16 1 0 -1.999885 -1.254793 0.543061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346210 0.000000 3 C 2.444932 1.436902 0.000000 4 C 2.898874 2.444926 1.346210 0.000000 5 C 2.335521 2.808508 3.131968 3.054709 0.000000 6 C 3.054699 3.131978 2.808524 2.335538 1.337249 7 H 3.647542 3.319319 2.723025 2.456772 2.135513 8 H 2.456776 2.723006 3.319285 3.647529 1.098787 9 H 1.097518 2.139163 3.441911 3.984075 2.751459 10 H 2.128131 1.102898 2.164114 3.394620 3.509412 11 H 3.394624 2.164116 1.102898 2.128135 3.942398 12 H 2.692768 2.761374 2.151789 1.099413 2.922979 13 H 3.984074 3.441910 2.139166 1.097518 3.786435 14 H 1.099413 2.151793 2.761392 2.692779 2.399254 15 H 3.651556 3.869332 3.371292 2.461447 2.136394 16 H 2.461414 3.371267 3.869333 3.651588 1.099123 6 7 8 9 10 6 C 0.000000 7 H 1.098787 0.000000 8 H 2.135513 2.507448 0.000000 9 H 3.786426 4.405676 2.592731 0.000000 10 H 3.942421 3.944547 3.083681 2.483247 0.000000 11 H 3.509428 3.083704 3.944489 4.286663 2.412837 12 H 2.399259 2.949129 3.731470 3.738244 3.842908 13 H 2.751477 2.592717 4.405659 5.060001 4.286667 14 H 2.922961 3.731466 2.949145 1.851375 3.120699 15 H 1.099122 1.854803 3.119818 4.441108 4.805980 16 H 2.136394 3.119817 1.854803 2.650345 4.128162 11 12 13 14 15 11 H 0.000000 12 H 3.120700 0.000000 13 H 2.483258 1.851375 0.000000 14 H 3.842924 2.084368 3.738251 0.000000 15 H 4.128198 2.222437 2.650394 3.189079 0.000000 16 H 4.805969 3.189125 4.441143 2.222430 2.509711 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2459806 3.5926943 2.3240705 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0323679492 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000518 0.000000 -0.000002 Rot= 1.000000 0.000000 -0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.963875768959E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.35D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.34D-03 Max=2.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.97D-04 Max=3.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.33D-05 Max=4.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.86D-06 Max=5.10D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.09D-06 Max=6.20D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.42D-07 Max=9.27D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 14 RMS=1.72D-08 Max=8.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.47D-09 Max=1.69D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014809943 -0.006189988 0.006127238 2 6 0.000761921 -0.001345982 0.000281866 3 6 0.000761753 0.001345126 0.000283440 4 6 0.014808819 0.006188789 0.006126746 5 6 -0.016652826 0.000908147 -0.006414570 6 6 -0.016651214 -0.000906382 -0.006413838 7 1 -0.000165495 0.000038198 0.000058270 8 1 -0.000165730 -0.000038164 0.000058173 9 1 0.001887186 -0.000625767 0.000870108 10 1 -0.000109055 0.000216249 -0.000298065 11 1 -0.000109016 -0.000216201 -0.000297829 12 1 -0.000139805 0.000303372 -0.000402833 13 1 0.001887147 0.000625588 0.000869743 14 1 -0.000139701 -0.000303043 -0.000402963 15 1 -0.000391942 0.000074027 -0.000222730 16 1 -0.000391984 -0.000073969 -0.000222756 ------------------------------------------------------------------- Cartesian Forces: Max 0.016652826 RMS 0.005091921 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002103 at pt 34 Maximum DWI gradient std dev = 0.005663955 at pt 47 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 1.49614 # 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 0.469044 -1.455735 0.555656 2 6 0 1.226925 -0.719831 -0.275761 3 6 0 1.226987 0.719728 -0.275765 4 6 0 0.469180 1.455695 0.555662 5 6 0 -1.599147 -0.667553 -0.293984 6 6 0 -1.599103 0.667688 -0.293955 7 1 0 -1.292392 1.254654 -1.170561 8 1 0 -1.292470 -1.254500 -1.170614 9 1 0 0.344403 -2.537975 0.422805 10 1 0 1.791826 -1.203979 -1.090207 11 1 0 1.791922 1.203824 -1.090219 12 1 0 0.007831 1.045912 1.465301 13 1 0 0.344630 2.537947 0.422820 14 1 0 0.007723 -1.045919 1.465294 15 1 0 -2.005978 1.256012 0.540298 16 1 0 -2.006069 -1.255886 0.540240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344319 0.000000 3 C 2.449159 1.439559 0.000000 4 C 2.911430 2.449154 1.344318 0.000000 5 C 2.370767 2.826614 3.148319 3.083514 0.000000 6 C 3.083504 3.148329 2.826628 2.370780 1.335241 7 H 3.664518 3.323584 2.726551 2.474550 2.134798 8 H 2.474558 2.726534 3.323552 3.664506 1.098653 9 H 1.097465 2.138338 3.446678 3.997828 2.790995 10 H 2.126499 1.103102 2.164025 3.395901 3.524262 11 H 3.395904 2.164026 1.103102 2.126502 3.954161 12 H 2.701557 2.763211 2.150361 1.099185 2.934863 13 H 3.997827 3.446676 2.138340 1.097465 3.816714 14 H 1.099185 2.150363 2.763224 2.701564 2.412520 15 H 3.671450 3.875767 3.377221 2.483247 2.135800 16 H 2.483216 3.377197 3.875767 3.671480 1.098932 6 7 8 9 10 6 C 0.000000 7 H 1.098653 0.000000 8 H 2.134798 2.509154 0.000000 9 H 3.816705 4.427409 2.620238 0.000000 10 H 3.954182 3.945090 3.085758 2.482698 0.000000 11 H 3.524277 3.085779 3.945035 4.287845 2.407803 12 H 2.412524 2.946510 3.732389 3.747577 3.843862 13 H 2.791010 2.620219 4.427391 5.075923 4.287848 14 H 2.934842 3.732381 2.946527 1.851046 3.120672 15 H 1.098932 1.853711 3.120735 4.464575 4.809721 16 H 2.135800 3.120735 1.853712 2.679974 4.133408 11 12 13 14 15 11 H 0.000000 12 H 3.120673 0.000000 13 H 2.482705 1.851045 0.000000 14 H 3.843873 2.091832 3.747580 0.000000 15 H 4.133443 2.226027 2.680022 3.195230 0.000000 16 H 4.809709 3.195279 4.464610 2.226021 2.511898 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2202908 3.5411173 2.2985286 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7466838183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000538 0.000000 0.000038 Rot= 1.000000 0.000000 -0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.938837793472E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.59D-02 Max=1.36D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.24D-03 Max=2.32D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.70D-04 Max=3.42D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.80D-05 Max=4.45D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=8.07D-06 Max=4.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=9.00D-07 Max=5.48D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.21D-07 Max=8.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.46D-08 Max=7.70D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.84D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012842128 -0.005291796 0.005266516 2 6 0.000851174 -0.000909452 0.000212606 3 6 0.000851053 0.000908800 0.000213756 4 6 0.012841392 0.005290758 0.005266157 5 6 -0.014670131 0.000549995 -0.005556858 6 6 -0.014668992 -0.000548486 -0.005556351 7 1 -0.000318347 0.000022488 -0.000019982 8 1 -0.000318527 -0.000022444 -0.000020062 9 1 0.001883062 -0.000551121 0.000839726 10 1 -0.000019232 0.000180038 -0.000204079 11 1 -0.000019200 -0.000180009 -0.000203906 12 1 -0.000016984 0.000343120 -0.000281672 13 1 0.001883041 0.000550950 0.000839465 14 1 -0.000016897 -0.000342903 -0.000281744 15 1 -0.000551753 0.000053741 -0.000256775 16 1 -0.000551787 -0.000053678 -0.000256797 ------------------------------------------------------------------- Cartesian Forces: Max 0.014670131 RMS 0.004443696 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000821 at pt 34 Maximum DWI gradient std dev = 0.004648850 at pt 71 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 1.74554 # 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 0.483991 -1.461765 0.561625 2 6 0 1.227996 -0.720852 -0.275487 3 6 0 1.228059 0.720748 -0.275489 4 6 0 0.484126 1.461724 0.561631 5 6 0 -1.616293 -0.666825 -0.300382 6 6 0 -1.616248 0.666962 -0.300352 7 1 0 -1.297483 1.255295 -1.171585 8 1 0 -1.297564 -1.255141 -1.171639 9 1 0 0.371655 -2.546045 0.434669 10 1 0 1.792137 -1.201601 -1.092750 11 1 0 1.792233 1.201447 -1.092759 12 1 0 0.007512 1.050578 1.462491 13 1 0 0.371882 2.546015 0.434681 14 1 0 0.007405 -1.050582 1.462483 15 1 0 -2.014701 1.256863 0.536632 16 1 0 -2.014793 -1.256737 0.536573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342852 0.000000 3 C 2.453112 1.441599 0.000000 4 C 2.923489 2.453109 1.342852 0.000000 5 C 2.405448 2.844911 3.164856 3.112161 0.000000 6 C 3.112151 3.164865 2.844924 2.405459 1.333786 7 H 3.682401 3.329594 2.732598 2.494149 2.134287 8 H 2.494160 2.732583 3.329563 3.682390 1.098542 9 H 1.097452 2.137516 3.451042 4.011357 2.832615 10 H 2.125061 1.103310 2.163683 3.397230 3.539947 11 H 3.397231 2.163684 1.103310 2.125063 3.966907 12 H 2.711173 2.765522 2.149209 1.098977 2.948547 13 H 4.011356 3.451041 2.137517 1.097452 3.849090 14 H 1.098977 2.149210 2.765530 2.711177 2.427212 15 H 3.692564 3.884067 3.385624 2.507335 2.135391 16 H 2.507306 3.385601 3.884067 3.692594 1.098768 6 7 8 9 10 6 C 0.000000 7 H 1.098542 0.000000 8 H 2.134287 2.510436 0.000000 9 H 3.849081 4.451546 2.651971 0.000000 10 H 3.966927 3.948203 3.091171 2.481593 0.000000 11 H 3.539961 3.091190 3.948150 4.288913 2.403049 12 H 2.427215 2.946740 3.736068 3.758286 3.845316 13 H 2.832627 2.651948 4.451527 5.092060 4.288915 14 H 2.948524 3.736057 2.946759 1.850808 3.120463 15 H 1.098768 1.852677 3.121321 4.490791 4.815698 16 H 2.135392 3.121321 1.852677 2.714375 4.141310 11 12 13 14 15 11 H 0.000000 12 H 3.120463 0.000000 13 H 2.481598 1.850808 0.000000 14 H 3.845323 2.101160 3.758288 0.000000 15 H 4.141344 2.233632 2.714421 3.204749 0.000000 16 H 4.815686 3.204799 4.490826 2.233627 2.513600 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1955662 3.4891247 2.2728292 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.4516067867 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000547 0.000000 0.000072 Rot= 1.000000 0.000000 -0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.916899386125E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.17D-03 Max=2.17D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.47D-04 Max=3.12D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.35D-05 Max=4.07D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=7.41D-06 Max=4.82D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.85D-07 Max=5.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.06D-07 Max=8.32D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 10 RMS=1.33D-08 Max=6.37D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.92D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010967894 -0.004404174 0.004412738 2 6 0.000904954 -0.000605655 0.000185034 3 6 0.000904881 0.000605176 0.000185838 4 6 0.010967440 0.004403279 0.004412482 5 6 -0.012724205 0.000341879 -0.004713442 6 6 -0.012723434 -0.000340609 -0.004713104 7 1 -0.000401568 0.000011921 -0.000066962 8 1 -0.000401704 -0.000011875 -0.000067026 9 1 0.001779499 -0.000451332 0.000770859 10 1 0.000052147 0.000146799 -0.000125666 11 1 0.000052175 -0.000146784 -0.000125542 12 1 0.000049968 0.000349346 -0.000201565 13 1 0.001779491 0.000451176 0.000770681 14 1 0.000050034 -0.000349210 -0.000201599 15 1 -0.000628775 0.000037035 -0.000261355 16 1 -0.000628797 -0.000036972 -0.000261371 ------------------------------------------------------------------- Cartesian Forces: Max 0.012724205 RMS 0.003815543 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000080 at pt 34 Maximum DWI gradient std dev = 0.004178394 at pt 71 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 1.99496 # 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 0.498686 -1.467496 0.567377 2 6 0 1.229330 -0.721639 -0.275207 3 6 0 1.229393 0.721535 -0.275209 4 6 0 0.498820 1.467454 0.567383 5 6 0 -1.633440 -0.666273 -0.306616 6 6 0 -1.633395 0.666412 -0.306586 7 1 0 -1.304400 1.255775 -1.173195 8 1 0 -1.304482 -1.255620 -1.173250 9 1 0 0.400786 -2.553938 0.446984 10 1 0 1.793544 -1.199363 -1.094472 11 1 0 1.793641 1.199209 -1.094480 12 1 0 0.008036 1.055918 1.460190 13 1 0 0.401013 2.553905 0.446994 14 1 0 0.007930 -1.055921 1.460182 15 1 0 -2.025535 1.257501 0.532359 16 1 0 -2.025626 -1.257374 0.532300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341675 0.000000 3 C 2.456774 1.443174 0.000000 4 C 2.934950 2.456772 1.341675 0.000000 5 C 2.439628 2.863478 3.181636 3.140573 0.000000 6 C 3.140564 3.181645 2.863490 2.439638 1.332685 7 H 3.700934 3.337115 2.740784 2.515159 2.133892 8 H 2.515172 2.740771 3.337086 3.700923 1.098452 9 H 1.097468 2.136672 3.454978 4.024389 2.875634 10 H 2.123746 1.103519 2.163171 3.398527 3.556561 11 H 3.398528 2.163171 1.103519 2.123747 3.980658 12 H 2.721300 2.768189 2.148286 1.098789 2.963443 13 H 4.024388 3.454978 2.136673 1.097468 3.882844 14 H 1.098789 2.148287 2.768194 2.721302 2.442847 15 H 3.714637 3.894009 3.396171 2.533313 2.135070 16 H 2.533286 3.396148 3.894008 3.714667 1.098631 6 7 8 9 10 6 C 0.000000 7 H 1.098452 0.000000 8 H 2.133892 2.511394 0.000000 9 H 3.882836 4.477338 2.686770 0.000000 10 H 3.980677 3.953625 3.099538 2.480068 0.000000 11 H 3.556574 3.099556 3.953575 4.289787 2.398572 12 H 2.442849 2.949093 3.741780 3.769868 3.847159 13 H 2.875644 2.686743 4.477319 5.107843 4.289788 14 H 2.963418 3.741767 2.949114 1.850665 3.120137 15 H 1.098631 1.851743 3.121666 4.519004 4.823705 16 H 2.135071 3.121666 1.851743 2.752424 4.151604 11 12 13 14 15 11 H 0.000000 12 H 3.120137 0.000000 13 H 2.480071 1.850665 0.000000 14 H 3.847164 2.111839 3.769868 0.000000 15 H 4.151638 2.244308 2.752469 3.216793 0.000000 16 H 4.823693 3.216844 4.519038 2.244305 2.514875 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1721862 3.4369227 2.2470877 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.1512022682 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000542 0.000000 0.000097 Rot= 1.000000 0.000000 -0.000011 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.897953158597E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.58D-02 Max=1.37D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.10D-03 Max=2.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.29D-04 Max=2.85D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.97D-05 Max=3.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.85D-06 Max=4.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=7.29D-07 Max=4.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.01D-07 Max=7.98D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.36D-08 Max=5.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=2.03D-09 Max=1.43D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009267131 -0.003591894 0.003630418 2 6 0.000957741 -0.000401411 0.000181898 3 6 0.000957709 0.000401068 0.000182434 4 6 0.009266874 0.003591124 0.003630235 5 6 -0.010939188 0.000220065 -0.003937051 6 6 -0.010938687 -0.000219002 -0.003936833 7 1 -0.000432442 0.000005094 -0.000089215 8 1 -0.000432541 -0.000005050 -0.000089263 9 1 0.001607180 -0.000344631 0.000678719 10 1 0.000104310 0.000118379 -0.000065722 11 1 0.000104336 -0.000118375 -0.000065635 12 1 0.000081512 0.000331866 -0.000152383 13 1 0.001607179 0.000344492 0.000678603 14 1 0.000081558 -0.000331786 -0.000152394 15 1 -0.000646330 0.000023964 -0.000246902 16 1 -0.000646342 -0.000023902 -0.000246911 ------------------------------------------------------------------- Cartesian Forces: Max 0.010939188 RMS 0.003242176 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 29 Maximum DWI gradient std dev = 0.004261929 at pt 72 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.24440 # 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 0.513161 -1.472894 0.572887 2 6 0 1.231010 -0.722251 -0.274884 3 6 0 1.231073 0.722147 -0.274885 4 6 0 0.513295 1.472851 0.572892 5 6 0 -1.650670 -0.665836 -0.312678 6 6 0 -1.650624 0.665976 -0.312648 7 1 0 -1.312809 1.256132 -1.175223 8 1 0 -1.312893 -1.255976 -1.175279 9 1 0 0.430995 -2.561415 0.459410 10 1 0 1.796050 -1.197254 -1.095439 11 1 0 1.796147 1.197099 -1.095445 12 1 0 0.009139 1.061690 1.458181 13 1 0 0.431222 2.561379 0.459418 14 1 0 0.009034 -1.061691 1.458173 15 1 0 -2.038145 1.257955 0.527668 16 1 0 -2.038237 -1.257826 0.527609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340704 0.000000 3 C 2.460146 1.444398 0.000000 4 C 2.945745 2.460145 1.340704 0.000000 5 C 2.473405 2.882480 3.198807 3.168748 0.000000 6 C 3.168738 3.198815 2.882491 2.473413 1.331812 7 H 3.719898 3.345987 2.750833 2.537229 2.133564 8 H 2.537245 2.750821 3.345959 3.719888 1.098381 9 H 1.097500 2.135822 3.458481 4.036701 2.919361 10 H 2.122520 1.103724 2.162546 3.399742 3.574213 11 H 3.399742 2.162546 1.103724 2.122521 3.995473 12 H 2.731648 2.771089 2.147541 1.098619 2.979136 13 H 4.036700 3.458481 2.135822 1.097500 3.917311 14 H 1.098619 2.147541 2.771091 2.731649 2.459112 15 H 3.737478 3.905469 3.408661 2.560874 2.134781 16 H 2.560847 3.408638 3.905467 3.737507 1.098519 6 7 8 9 10 6 C 0.000000 7 H 1.098381 0.000000 8 H 2.133564 2.512109 0.000000 9 H 3.917303 4.504059 2.723513 0.000000 10 H 3.995491 3.961120 3.110522 2.478279 0.000000 11 H 3.574226 3.110539 3.961071 4.290413 2.394353 12 H 2.459113 2.952994 3.748928 3.781850 3.849267 13 H 2.919370 2.723484 4.504040 5.122794 4.290414 14 H 2.979111 3.748913 2.953017 1.850608 3.119734 15 H 1.098518 1.850934 3.121838 4.548505 4.833589 16 H 2.134781 3.121838 1.850934 2.793045 4.164098 11 12 13 14 15 11 H 0.000000 12 H 3.119734 0.000000 13 H 2.478281 1.850608 0.000000 14 H 3.849269 2.123381 3.781850 0.000000 15 H 4.164132 2.257376 2.793089 3.230718 0.000000 16 H 4.833577 3.230768 4.548538 2.257374 2.515780 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1504076 3.3845228 2.2213242 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.8478865024 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000522 0.000000 0.000111 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.881775297834E-01 A.U. after 11 cycles NFock= 10 Conv=0.27D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.38D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.05D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.14D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.64D-05 Max=3.74D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=6.35D-06 Max=4.53D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.79D-07 Max=4.65D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.62D-08 Max=7.63D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 8 RMS=1.36D-08 Max=6.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.97D-09 Max=1.33D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007762243 -0.002875645 0.002940791 2 6 0.001026674 -0.000266502 0.000194201 3 6 0.001026677 0.000266258 0.000194540 4 6 0.007762115 0.002874986 0.002940659 5 6 -0.009362798 0.000145957 -0.003248728 6 6 -0.009362488 -0.000145070 -0.003248592 7 1 -0.000429473 0.000000751 -0.000094565 8 1 -0.000429542 -0.000000710 -0.000094600 9 1 0.001396375 -0.000244921 0.000575973 10 1 0.000138791 0.000094935 -0.000023273 11 1 0.000138814 -0.000094939 -0.000023213 12 1 0.000095245 0.000299806 -0.000121947 13 1 0.001396378 0.000244801 0.000575904 14 1 0.000095274 -0.000299764 -0.000121944 15 1 -0.000627140 0.000014347 -0.000222602 16 1 -0.000627144 -0.000014289 -0.000222606 ------------------------------------------------------------------- Cartesian Forces: Max 0.009362798 RMS 0.002736210 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000531 at pt 68 Maximum DWI gradient std dev = 0.004765653 at pt 72 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.49385 # 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 0.527430 -1.477922 0.578125 2 6 0 1.233165 -0.722733 -0.274478 3 6 0 1.233227 0.722628 -0.274478 4 6 0 0.527564 1.477877 0.578130 5 6 0 -1.668088 -0.665476 -0.318557 6 6 0 -1.668041 0.665618 -0.318526 7 1 0 -1.322468 1.256397 -1.177523 8 1 0 -1.322554 -1.256240 -1.177580 9 1 0 0.461486 -2.568286 0.471613 10 1 0 1.799646 -1.195264 -1.095734 11 1 0 1.799743 1.195110 -1.095739 12 1 0 0.010714 1.067668 1.456326 13 1 0 0.461714 2.568247 0.471619 14 1 0 0.010610 -1.067669 1.456318 15 1 0 -2.052316 1.258251 0.522700 16 1 0 -2.052408 -1.258121 0.522641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339890 0.000000 3 C 2.463230 1.445361 0.000000 4 C 2.955799 2.463229 1.339889 0.000000 5 C 2.506871 2.902152 3.216583 3.196701 0.000000 6 C 3.196692 3.216590 2.902162 2.506878 1.331094 7 H 3.739107 3.356145 2.762603 2.560076 2.133278 8 H 2.560094 2.762593 3.356118 3.739098 1.098324 9 H 1.097537 2.134996 3.461553 4.048105 2.963130 10 H 2.121375 1.103924 2.161851 3.400838 3.593028 11 H 3.400838 2.161851 1.103924 2.121375 4.011439 12 H 2.741945 2.774095 2.146922 1.098468 2.995392 13 H 4.048104 3.461553 2.134996 1.097537 3.951886 14 H 1.098468 2.146922 2.774096 2.741945 2.475877 15 H 3.760958 3.918441 3.423037 2.589805 2.134496 16 H 2.589779 3.423015 3.918440 3.760987 1.098428 6 7 8 9 10 6 C 0.000000 7 H 1.098325 0.000000 8 H 2.133278 2.512638 0.000000 9 H 3.951878 4.531042 2.761177 0.000000 10 H 4.011456 3.970507 3.123867 2.476376 0.000000 11 H 3.593041 3.123883 3.970460 4.290766 2.390374 12 H 2.475876 2.958066 3.757075 3.793813 3.851512 13 H 2.963138 2.761146 4.531024 5.136534 4.290767 14 H 2.995367 3.757060 2.958091 1.850618 3.119278 15 H 1.098428 1.850255 3.121886 4.578668 4.845274 16 H 2.134496 3.121887 1.850255 2.835278 4.178685 11 12 13 14 15 11 H 0.000000 12 H 3.119278 0.000000 13 H 2.476376 1.850617 0.000000 14 H 3.851514 2.135337 3.793813 0.000000 15 H 4.178719 2.272460 2.835322 3.246108 0.000000 16 H 4.845262 3.246158 4.578702 2.272459 2.516373 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1304396 3.3318120 2.1955007 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.5428748625 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000482 0.000000 0.000114 Rot= 1.000000 0.000000 0.000010 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.868083853380E-01 A.U. after 10 cycles NFock= 9 Conv=0.95D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.00D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.01D-04 Max=2.39D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.35D-05 Max=3.56D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.90D-06 Max=4.30D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.34D-07 Max=4.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=9.13D-08 Max=7.26D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.33D-08 Max=7.09D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.86D-09 Max=1.18D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006449765 -0.002256103 0.002344818 2 6 0.001114833 -0.000177329 0.000215941 3 6 0.001114858 0.000177148 0.000216144 4 6 0.006449719 0.002255545 0.002344724 5 6 -0.008002050 0.000098477 -0.002652274 6 6 -0.008001877 -0.000097734 -0.002652193 7 1 -0.000407422 -0.000001972 -0.000089658 8 1 -0.000407469 0.000002009 -0.000089683 9 1 0.001172603 -0.000160908 0.000472125 10 1 0.000158809 0.000075706 0.000004724 11 1 0.000158828 -0.000075714 0.000004762 12 1 0.000101651 0.000259966 -0.000100989 13 1 0.001172606 0.000160806 0.000472087 14 1 0.000101667 -0.000259949 -0.000100979 15 1 -0.000588261 0.000007775 -0.000194774 16 1 -0.000588260 -0.000007722 -0.000194775 ------------------------------------------------------------------- Cartesian Forces: Max 0.008002050 RMS 0.002299304 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000611 at pt 68 Maximum DWI gradient std dev = 0.005449477 at pt 36 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 2.74329 # 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 0.541476 -1.482530 0.583050 2 6 0 1.235962 -0.723115 -0.273942 3 6 0 1.236024 0.723009 -0.273942 4 6 0 0.541610 1.482484 0.583055 5 6 0 -1.685803 -0.665172 -0.324235 6 6 0 -1.685755 0.665315 -0.324204 7 1 0 -1.333220 1.256591 -1.179970 8 1 0 -1.333307 -1.256433 -1.180027 9 1 0 0.491496 -2.574414 0.483265 10 1 0 1.804330 -1.193397 -1.095442 11 1 0 1.804428 1.193242 -1.095445 12 1 0 0.012769 1.073635 1.454555 13 1 0 0.491724 2.574373 0.483271 14 1 0 0.012665 -1.073636 1.454547 15 1 0 -2.067928 1.258422 0.517554 16 1 0 -2.068020 -1.258290 0.517495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339200 0.000000 3 C 2.466016 1.446124 0.000000 4 C 2.965014 2.466016 1.339200 0.000000 5 C 2.540080 2.922772 3.235220 3.224432 0.000000 6 C 3.224423 3.235227 2.922782 2.540086 1.330487 7 H 3.758391 3.367613 2.776079 2.583461 2.133018 8 H 2.583480 2.776069 3.367588 3.758382 1.098282 9 H 1.097573 2.134221 3.464201 4.058434 3.006308 10 H 2.120314 1.104115 2.161121 3.401786 3.613144 11 H 3.401786 2.161121 1.104115 2.120314 4.028669 12 H 2.751914 2.777087 2.146391 1.098336 3.012090 13 H 4.058434 3.464201 2.134221 1.097573 3.986017 14 H 1.098336 2.146391 2.777088 2.751914 2.493130 15 H 3.784982 3.933019 3.439365 2.619958 2.134207 16 H 2.619933 3.439343 3.933018 3.785011 1.098357 6 7 8 9 10 6 C 0.000000 7 H 1.098282 0.000000 8 H 2.133018 2.513023 0.000000 9 H 3.986010 4.557690 2.798843 0.000000 10 H 4.028686 3.981684 3.139410 2.474481 0.000000 11 H 3.613156 3.139426 3.981638 4.290845 2.386639 12 H 2.493129 2.964098 3.765921 3.805371 3.853778 13 H 3.006315 2.798810 4.557671 5.148786 4.290845 14 H 3.012065 3.765905 2.964125 1.850676 3.118789 15 H 1.098357 1.849699 3.121849 4.608954 4.858760 16 H 2.134207 3.121849 1.849699 2.878276 4.195339 11 12 13 14 15 11 H 0.000000 12 H 3.118789 0.000000 13 H 2.474481 1.850676 0.000000 14 H 3.853778 2.147271 3.805370 0.000000 15 H 4.195373 2.289414 2.878319 3.262716 0.000000 16 H 4.858748 3.262765 4.608987 2.289413 2.516712 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1124946 3.2786306 2.1695580 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2367282974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000424 0.000000 0.000107 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.856570924244E-01 A.U. after 10 cycles NFock= 9 Conv=0.81D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.39D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.96D-03 Max=1.71D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.90D-04 Max=2.24D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=4.10D-05 Max=3.39D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.49D-06 Max=4.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.14D-07 Max=4.09D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.64D-08 Max=6.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.28D-08 Max=7.16D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=1.04D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005317490 -0.001728140 0.001836419 2 6 0.001215519 -0.000117307 0.000241390 3 6 0.001215557 0.000117162 0.000241505 4 6 0.005317485 0.001727672 0.001836350 5 6 -0.006844682 0.000066563 -0.002143303 6 6 -0.006844588 -0.000065939 -0.002143255 7 1 -0.000376298 -0.000003605 -0.000079226 8 1 -0.000376326 0.000003638 -0.000079244 9 1 0.000955236 -0.000096601 0.000374105 10 1 0.000168626 0.000059695 0.000022174 11 1 0.000168642 -0.000059706 0.000022199 12 1 0.000104717 0.000216942 -0.000084529 13 1 0.000955239 0.000096518 0.000374086 14 1 0.000104726 -0.000216940 -0.000084517 15 1 -0.000540675 0.000003622 -0.000167077 16 1 -0.000540670 -0.000003574 -0.000167077 ------------------------------------------------------------------- Cartesian Forces: Max 0.006844682 RMS 0.001928491 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000619 at pt 68 Maximum DWI gradient std dev = 0.006077717 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 2.99271 # 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 0.555244 -1.486657 0.587601 2 6 0 1.239590 -0.723420 -0.273230 3 6 0 1.239653 0.723314 -0.273230 4 6 0 0.555378 1.486610 0.587606 5 6 0 -1.703911 -0.664909 -0.329680 6 6 0 -1.703863 0.665054 -0.329649 7 1 0 -1.344966 1.256728 -1.182450 8 1 0 -1.345054 -1.256569 -1.182507 9 1 0 0.520308 -2.579708 0.494062 10 1 0 1.810138 -1.191671 -1.094618 11 1 0 1.810237 1.191515 -1.094621 12 1 0 0.015341 1.079366 1.452824 13 1 0 0.520536 2.579664 0.494067 14 1 0 0.015238 -1.079366 1.452817 15 1 0 -2.084912 1.258493 0.512312 16 1 0 -2.085003 -1.258360 0.512253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338616 0.000000 3 C 2.468485 1.446733 0.000000 4 C 2.973267 2.468484 1.338616 0.000000 5 C 2.573024 2.944624 3.254983 3.251897 0.000000 6 C 3.251888 3.254990 2.944633 2.573030 1.329964 7 H 3.777570 3.380472 2.791320 2.607153 2.132779 8 H 2.607174 2.791311 3.380448 3.777561 1.098250 9 H 1.097602 2.133521 3.466431 4.067545 3.048303 10 H 2.119349 1.104293 2.160393 3.402571 3.634714 11 H 3.402570 2.160393 1.104293 2.119349 4.047305 12 H 2.761264 2.779943 2.145921 1.098222 3.029133 13 H 4.067544 3.466431 2.133521 1.097602 4.019201 14 H 1.098222 2.145921 2.779943 2.761263 2.510885 15 H 3.809454 3.949351 3.457777 2.651195 2.133914 16 H 2.651170 3.457755 3.949349 3.809482 1.098302 6 7 8 9 10 6 C 0.000000 7 H 1.098250 0.000000 8 H 2.132779 2.513297 0.000000 9 H 4.019194 4.583468 2.835693 0.000000 10 H 4.047321 3.994628 3.157083 2.472694 0.000000 11 H 3.634727 3.157098 3.994583 4.290682 2.383186 12 H 2.510882 2.970953 3.775213 3.816155 3.855952 13 H 3.048310 2.835660 4.583450 5.159372 4.290683 14 H 3.029108 3.775198 2.970981 1.850765 3.118286 15 H 1.098302 1.849254 3.121753 4.638889 4.874109 16 H 2.133914 3.121753 1.849254 2.921290 4.214097 11 12 13 14 15 11 H 0.000000 12 H 3.118286 0.000000 13 H 2.472694 1.850765 0.000000 14 H 3.855952 2.158732 3.816154 0.000000 15 H 4.214131 2.308184 2.921333 3.280360 0.000000 16 H 4.874098 3.280409 4.638922 2.308184 2.516853 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0968057 3.2248555 2.1434482 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.9298910596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000345 0.000000 0.000091 Rot= 1.000000 0.000000 0.000025 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.846921595761E-01 A.U. after 10 cycles NFock= 9 Conv=0.74D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.57D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.93D-03 Max=1.69D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.80D-04 Max=2.33D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.88D-05 Max=3.20D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=5.13D-06 Max=3.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=6.04D-07 Max=3.82D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.55D-08 Max=6.44D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.22D-08 Max=7.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.87D-09 Max=9.94D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004352001 -0.001286802 0.001408172 2 6 0.001316797 -0.000075764 0.000265070 3 6 0.001316840 0.000075634 0.000265135 4 6 0.004352016 0.001286417 0.001408122 5 6 -0.005870771 0.000044401 -0.001714305 6 6 -0.005870730 -0.000043873 -0.001714276 7 1 -0.000342196 -0.000004468 -0.000066325 8 1 -0.000342212 0.000004499 -0.000066337 9 1 0.000757789 -0.000052203 0.000286872 10 1 0.000172617 0.000046156 0.000032969 11 1 0.000172631 -0.000046170 0.000032986 12 1 0.000104583 0.000174019 -0.000071111 13 1 0.000757791 0.000052136 0.000286864 14 1 0.000104588 -0.000174024 -0.000071097 15 1 -0.000490876 0.000001185 -0.000141371 16 1 -0.000490869 -0.000001143 -0.000141370 ------------------------------------------------------------------- Cartesian Forces: Max 0.005870771 RMS 0.001619101 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000583 at pt 68 Maximum DWI gradient std dev = 0.006457867 at pt 36 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 3.24212 # 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 0.568641 -1.490240 0.591701 2 6 0 1.244235 -0.723663 -0.272303 3 6 0 1.244298 0.723556 -0.272302 4 6 0 0.568775 1.490192 0.591705 5 6 0 -1.722469 -0.664681 -0.334843 6 6 0 -1.722422 0.664828 -0.334813 7 1 0 -1.357622 1.256823 -1.184853 8 1 0 -1.357711 -1.256663 -1.184911 9 1 0 0.547303 -2.584126 0.503749 10 1 0 1.817163 -1.190118 -1.093272 11 1 0 1.817262 1.189962 -1.093275 12 1 0 0.018419 1.084630 1.451070 13 1 0 0.547532 2.584080 0.503754 14 1 0 0.018316 -1.084631 1.451063 15 1 0 -2.103206 1.258491 0.507057 16 1 0 -2.103297 -1.258356 0.506998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338122 0.000000 3 C 2.470609 1.447219 0.000000 4 C 2.980432 2.470609 1.338122 0.000000 5 C 2.605613 2.967950 3.276099 3.278990 0.000000 6 C 3.278981 3.276106 2.967960 2.605618 1.329508 7 H 3.796445 3.394810 2.808400 2.630899 2.132559 8 H 2.630920 2.808392 3.394786 3.796436 1.098228 9 H 1.097624 2.132908 3.468259 4.075324 3.088588 10 H 2.118494 1.104454 2.159702 3.403187 3.657909 11 H 3.403187 2.159702 1.104454 2.118494 4.067508 12 H 2.769696 2.782546 2.145499 1.098126 3.046353 13 H 4.075324 3.468259 2.132908 1.097624 4.051000 14 H 1.098126 2.145499 2.782546 2.769696 2.529062 15 H 3.834247 3.967580 3.478410 2.683344 2.133622 16 H 2.683318 3.478387 3.967578 3.834275 1.098260 6 7 8 9 10 6 C 0.000000 7 H 1.098228 0.000000 8 H 2.132559 2.513486 0.000000 9 H 4.050992 4.607929 2.871029 0.000000 10 H 4.067523 4.009385 3.176893 2.471089 0.000000 11 H 3.657922 3.176909 4.009342 4.290341 2.380080 12 H 2.529059 2.978461 3.784677 3.825822 3.857932 13 H 3.088594 2.870996 4.607911 5.168206 4.290341 14 H 3.046330 3.784662 2.978490 1.850869 3.117791 15 H 1.098260 1.848906 3.121620 4.668074 4.891424 16 H 2.133623 3.121620 1.848906 2.963673 4.235035 11 12 13 14 15 11 H 0.000000 12 H 3.117791 0.000000 13 H 2.471089 1.850869 0.000000 14 H 3.857931 2.169261 3.825821 0.000000 15 H 4.235071 2.328665 2.963715 3.298821 0.000000 16 H 4.891412 3.298869 4.668106 2.328665 2.516847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836095 3.1704809 2.1171634 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.6231274280 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000251 0.000000 0.000069 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.838827154473E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.40D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.90D-03 Max=1.73D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.73D-04 Max=2.40D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.69D-05 Max=3.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.79D-06 Max=3.38D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.96D-07 Max=3.56D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.47D-08 Max=6.02D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.01D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.85D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003540730 -0.000928193 0.001052790 2 6 0.001405869 -0.000046351 0.000283055 3 6 0.001405909 0.000046223 0.000283093 4 6 0.003540751 0.000927881 0.001052753 5 6 -0.005058605 0.000028759 -0.001357125 6 6 -0.005058598 -0.000028310 -0.001357108 7 1 -0.000308521 -0.000004789 -0.000052826 8 1 -0.000308529 0.000004816 -0.000052834 9 1 0.000588610 -0.000024991 0.000213545 10 1 0.000174266 0.000034750 0.000040312 11 1 0.000174278 -0.000034764 0.000040325 12 1 0.000100237 0.000133941 -0.000061226 13 1 0.000588612 0.000024938 0.000213542 14 1 0.000100240 -0.000133947 -0.000061214 15 1 -0.000442627 -0.000000167 -0.000118542 16 1 -0.000442621 0.000000204 -0.000118541 ------------------------------------------------------------------- Cartesian Forces: Max 0.005058605 RMS 0.001365694 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000522 at pt 68 Maximum DWI gradient std dev = 0.006477942 at pt 36 CORRECTOR INTEGRATION CONVERGENCE: Recorrection delta-x convergence threshold: 0.010000 Delta-x Convergence Met Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.24938 NET REACTION COORDINATE UP TO THIS POINT = 3.49149 # 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 0.581545 -1.493234 0.595262 2 6 0 1.250041 -0.723857 -0.271131 3 6 0 1.250104 0.723750 -0.271130 4 6 0 0.581679 1.493184 0.595266 5 6 0 -1.741480 -0.664481 -0.339662 6 6 0 -1.741432 0.664630 -0.339631 7 1 0 -1.371091 1.256888 -1.187069 8 1 0 -1.371180 -1.256726 -1.187127 9 1 0 0.572020 -2.587680 0.512157 10 1 0 1.825551 -1.188774 -1.091355 11 1 0 1.825650 1.188617 -1.091357 12 1 0 0.021877 1.089225 1.449168 13 1 0 0.572249 2.587632 0.512162 14 1 0 0.021774 -1.089226 1.449161 15 1 0 -2.122717 1.258435 0.501872 16 1 0 -2.122808 -1.258299 0.501813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337708 0.000000 3 C 2.472371 1.447606 0.000000 4 C 2.986418 2.472371 1.337708 0.000000 5 C 2.637681 2.992895 3.298705 3.305553 0.000000 6 C 3.305544 3.298712 2.992904 2.637685 1.329111 7 H 3.814795 3.410663 2.827338 2.654405 2.132357 8 H 2.654427 2.827330 3.410640 3.814786 1.098214 9 H 1.097639 2.132391 3.469712 4.081722 3.126751 10 H 2.117763 1.104594 2.159086 3.403646 3.682884 11 H 3.403646 2.159086 1.104594 2.117763 4.089430 12 H 2.776954 2.784794 2.145120 1.098048 3.063466 13 H 4.081722 3.469712 2.132391 1.097639 4.081077 14 H 1.098048 2.145120 2.784794 2.776954 2.547422 15 H 3.859202 3.987795 3.501334 2.716172 2.133337 16 H 2.716147 3.501311 3.987792 3.859228 1.098230 6 7 8 9 10 6 C 0.000000 7 H 1.098214 0.000000 8 H 2.132357 2.513614 0.000000 9 H 4.081069 4.630740 2.904313 0.000000 10 H 4.089445 4.026033 3.198887 2.469722 0.000000 11 H 3.682898 3.198903 4.025991 4.289903 2.377391 12 H 2.547419 2.986339 3.793962 3.834094 3.859634 13 H 3.126758 2.904279 4.630723 5.175312 4.289903 14 H 3.063443 3.793947 2.986368 1.850976 3.117329 15 H 1.098230 1.848639 3.121468 4.696202 4.910807 16 H 2.133337 3.121468 1.848639 3.004906 4.258234 11 12 13 14 15 11 H 0.000000 12 H 3.117329 0.000000 13 H 2.469722 1.850976 0.000000 14 H 3.859633 2.178451 3.834093 0.000000 15 H 4.258269 2.350593 3.004948 3.317787 0.000000 16 H 4.910795 3.317834 4.696235 2.350593 2.516733 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0730966 3.1156739 2.0907521 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.3177471716 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000147 0.000000 0.000045 Rot= 1.000000 0.000000 0.000040 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.831996998154E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.88D-03 Max=1.75D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.66D-04 Max=2.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.53D-05 Max=2.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.64D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.90D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.41D-08 Max=5.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.18D-08 Max=7.42D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.83D-09 Max=1.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002871421 -0.000647925 0.000762821 2 6 0.001472684 -0.000025577 0.000294098 3 6 0.001472723 0.000025448 0.000294125 4 6 0.002871439 0.000647674 0.000762793 5 6 -0.004387180 0.000017698 -0.001063873 6 6 -0.004387189 -0.000017312 -0.001063860 7 1 -0.000276972 -0.000004760 -0.000039825 8 1 -0.000276975 0.000004785 -0.000039830 9 1 0.000451274 -0.000010420 0.000155190 10 1 0.000175549 0.000025454 0.000046351 11 1 0.000175559 -0.000025469 0.000046361 12 1 0.000091326 0.000099092 -0.000055787 13 1 0.000451277 0.000010378 0.000155190 14 1 0.000091329 -0.000099099 -0.000055776 15 1 -0.000398136 -0.000000910 -0.000098989 16 1 -0.000398130 0.000000943 -0.000098989 ------------------------------------------------------------------- Cartesian Forces: Max 0.004387189 RMS 0.001162101 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000447 at pt 34 Maximum DWI gradient std dev = 0.006157144 at pt 36 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 = 0.24935 NET REACTION COORDINATE UP TO THIS POINT = 3.74085 # 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 0.593830 -1.495629 0.598201 2 6 0 1.257076 -0.724011 -0.269701 3 6 0 1.257139 0.723903 -0.269700 4 6 0 0.593964 1.495578 0.598205 5 6 0 -1.760881 -0.664306 -0.344069 6 6 0 -1.760834 0.664457 -0.344038 7 1 0 -1.385227 1.256933 -1.188993 8 1 0 -1.385316 -1.256770 -1.189051 9 1 0 0.594228 -2.590433 0.519223 10 1 0 1.835462 -1.187662 -1.088776 11 1 0 1.835563 1.187504 -1.088777 12 1 0 0.025466 1.093018 1.446932 13 1 0 0.594457 2.590383 0.519228 14 1 0 0.025363 -1.093019 1.446926 15 1 0 -2.143311 1.258342 0.496840 16 1 0 -2.143402 -1.258204 0.496781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337364 0.000000 3 C 2.473773 1.447914 0.000000 4 C 2.991207 2.473773 1.337364 0.000000 5 C 2.669013 3.019464 3.322816 3.331408 0.000000 6 C 3.331399 3.322822 3.019473 2.669018 1.328763 7 H 3.832404 3.427973 2.848037 2.677354 2.132175 8 H 2.677375 2.848029 3.427950 3.832395 1.098206 9 H 1.097649 2.131971 3.470832 4.086775 3.162558 10 H 2.117164 1.104711 2.158570 3.403968 3.709741 11 H 3.403968 2.158570 1.104711 2.117164 4.113174 12 H 2.782889 2.786626 2.144782 1.097990 3.080083 13 H 4.086775 3.470832 2.131971 1.097649 4.109246 14 H 1.097990 2.144782 2.786626 2.782889 2.565566 15 H 3.884143 4.009980 3.526510 2.749406 2.133063 16 H 2.749380 3.526486 4.009978 3.884170 1.098210 6 7 8 9 10 6 C 0.000000 7 H 1.098206 0.000000 8 H 2.132175 2.513702 0.000000 9 H 4.109239 4.651716 2.935209 0.000000 10 H 4.113189 4.044617 3.223080 2.468621 0.000000 11 H 3.709755 3.223096 4.044575 4.289450 2.375166 12 H 2.565561 2.994165 3.802659 3.840826 3.861010 13 H 3.162565 2.935176 4.651699 5.180816 4.289451 14 H 3.080061 3.802645 2.994195 1.851077 3.116921 15 H 1.098210 1.848438 3.121309 4.723102 4.932317 16 H 2.133063 3.121310 1.848438 3.044660 4.283728 11 12 13 14 15 11 H 0.000000 12 H 3.116921 0.000000 13 H 2.468621 1.851077 0.000000 14 H 3.861010 2.186037 3.840826 0.000000 15 H 4.283764 2.373521 3.044702 3.336872 0.000000 16 H 4.932306 3.336918 4.723134 2.373521 2.516546 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653459 3.0607756 2.0643156 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 138.0155194094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000041 0.000000 0.000023 Rot= 1.000000 0.000000 0.000050 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.826170276158E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.86D-03 Max=1.78D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.60D-04 Max=2.51D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.39D-05 Max=2.64D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.59D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.87D-07 Max=3.47D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.36D-08 Max=5.21D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 6 RMS=1.17D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.80D-09 Max=1.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002330542 -0.000439051 0.000530029 2 6 0.001512228 -0.000011596 0.000299559 3 6 0.001512261 0.000011464 0.000299579 4 6 0.002330555 0.000438850 0.000530008 5 6 -0.003836697 0.000009905 -0.000826857 6 6 -0.003836712 -0.000009571 -0.000826843 7 1 -0.000248240 -0.000004563 -0.000027889 8 1 -0.000248241 0.000004585 -0.000027892 9 1 0.000345049 -0.000003616 0.000110851 10 1 0.000176954 0.000018329 0.000052189 11 1 0.000176963 -0.000018345 0.000052197 12 1 0.000078788 0.000071127 -0.000055061 13 1 0.000345051 0.000003584 0.000110852 14 1 0.000078791 -0.000071133 -0.000055050 15 1 -0.000358648 -0.000001356 -0.000082836 16 1 -0.000358643 0.000001385 -0.000082836 ------------------------------------------------------------------- Cartesian Forces: Max 0.003836712 RMS 0.001001329 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000367 at pt 34 Maximum DWI gradient std dev = 0.005654013 at pt 36 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 3.99019 # 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 0.605394 -1.497468 0.600457 2 6 0 1.265319 -0.724134 -0.268012 3 6 0 1.265382 0.724026 -0.268011 4 6 0 0.605528 1.497416 0.600461 5 6 0 -1.780566 -0.664154 -0.348010 6 6 0 -1.780518 0.664306 -0.347980 7 1 0 -1.399838 1.256966 -1.190527 8 1 0 -1.399927 -1.256802 -1.190586 9 1 0 0.613939 -2.592493 0.524976 10 1 0 1.847018 -1.186780 -1.085435 11 1 0 1.847118 1.186622 -1.085436 12 1 0 0.028863 1.095988 1.444147 13 1 0 0.614169 2.592441 0.524981 14 1 0 0.028761 -1.095990 1.444141 15 1 0 -2.164825 1.258225 0.492022 16 1 0 -2.164915 -1.258086 0.491963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337080 0.000000 3 C 2.474845 1.448160 0.000000 4 C 2.994884 2.474845 1.337080 0.000000 5 C 2.699408 3.047525 3.348319 3.356401 0.000000 6 C 3.356393 3.348326 3.047535 2.699413 1.328459 7 H 3.849088 3.446571 2.870272 2.699434 2.132015 8 H 2.699456 2.870264 3.446548 3.849079 1.098203 9 H 1.097657 2.131641 3.471672 4.090615 3.195974 10 H 2.116693 1.104806 2.158162 3.404182 3.738488 11 H 3.404182 2.158162 1.104806 2.116693 4.138751 12 H 2.787510 2.788038 2.144486 1.097950 3.095797 13 H 4.090615 3.471672 2.131641 1.097657 4.135490 14 H 1.097950 2.144486 2.788038 2.787510 2.583012 15 H 3.908928 4.034017 3.553779 2.782773 2.132804 16 H 2.782748 3.553755 4.034014 3.908953 1.098196 6 7 8 9 10 6 C 0.000000 7 H 1.098203 0.000000 8 H 2.132015 2.513767 0.000000 9 H 4.135483 4.670823 2.963593 0.000000 10 H 4.138765 4.065097 3.249401 2.467780 0.000000 11 H 3.738503 3.249418 4.065056 4.289041 2.373402 12 H 2.583008 3.001434 3.810364 3.846048 3.862060 13 H 3.195981 2.963560 4.670805 5.184935 4.289041 14 H 3.095776 3.810351 3.001466 1.851168 3.116578 15 H 1.098196 1.848291 3.121153 4.748753 4.955937 16 H 2.132804 3.121154 1.848291 3.082817 4.311482 11 12 13 14 15 11 H 0.000000 12 H 3.116578 0.000000 13 H 2.467780 1.851168 0.000000 14 H 3.862059 2.191978 3.846048 0.000000 15 H 4.311519 2.396900 3.082860 3.355694 0.000000 16 H 4.955925 3.355738 4.748785 2.396901 2.516311 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0602786 3.0062363 2.0379827 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.7183126337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000059 0.000000 0.000004 Rot= 1.000000 0.000000 0.000064 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.821125206085E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.41D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.85D-03 Max=1.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.56D-04 Max=2.55D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.28D-05 Max=2.46D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.54D-06 Max=2.60D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.85D-07 Max=3.45D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.32D-08 Max=4.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.72D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.78D-09 Max=9.84D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001902086 -0.000291114 0.000345372 2 6 0.001524891 -0.000003256 0.000302072 3 6 0.001524921 0.000003123 0.000302088 4 6 0.001902094 0.000290951 0.000345354 5 6 -0.003388307 0.000004406 -0.000638247 6 6 -0.003388327 -0.000004113 -0.000638235 7 1 -0.000222484 -0.000004351 -0.000017218 8 1 -0.000222483 0.000004371 -0.000017221 9 1 0.000265969 -0.000000753 0.000078162 10 1 0.000178036 0.000013320 0.000058193 11 1 0.000178045 -0.000013336 0.000058200 12 1 0.000064474 0.000050517 -0.000058358 13 1 0.000265971 0.000000729 0.000078163 14 1 0.000064477 -0.000050520 -0.000058349 15 1 -0.000324683 -0.000001692 -0.000069987 16 1 -0.000324678 0.000001718 -0.000069987 ------------------------------------------------------------------- Cartesian Forces: Max 0.003388327 RMS 0.000875808 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000290 at pt 34 Maximum DWI gradient std dev = 0.005184462 at pt 36 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 = 0.24934 NET REACTION COORDINATE UP TO THIS POINT = 4.23953 # 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 0.616185 -1.498836 0.602001 2 6 0 1.274669 -0.724233 -0.266070 3 6 0 1.274733 0.724124 -0.266070 4 6 0 0.616319 1.498784 0.602005 5 6 0 -1.800407 -0.664020 -0.351457 6 6 0 -1.800360 0.664174 -0.351426 7 1 0 -1.414702 1.256992 -1.191596 8 1 0 -1.414791 -1.256827 -1.191655 9 1 0 0.631362 -2.593999 0.529506 10 1 0 1.860250 -1.186103 -1.081259 11 1 0 1.860352 1.185944 -1.081259 12 1 0 0.031756 1.098223 1.440620 13 1 0 0.631592 2.593945 0.529511 14 1 0 0.031654 -1.098224 1.440614 15 1 0 -2.187096 1.258096 0.487449 16 1 0 -2.187186 -1.257954 0.487390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336847 0.000000 3 C 2.475638 1.448357 0.000000 4 C 2.997620 2.475638 1.336847 0.000000 5 C 2.728721 3.076851 3.375014 3.380441 0.000000 6 C 3.380433 3.375021 3.076861 2.728726 1.328194 7 H 3.864723 3.466204 2.893719 2.720389 2.131875 8 H 2.720411 2.893710 3.466181 3.864714 1.098204 9 H 1.097664 2.131387 3.472291 4.093453 3.227137 10 H 2.116333 1.104881 2.157854 3.404315 3.769031 11 H 3.404315 2.157854 1.104881 2.116333 4.166069 12 H 2.790977 2.789080 2.144232 1.097925 3.110283 13 H 4.093453 3.472291 2.131387 1.097664 4.159936 14 H 1.097925 2.144232 2.789080 2.790977 2.599327 15 H 3.933470 4.059709 3.582901 2.816060 2.132562 16 H 2.816034 3.582876 4.059706 3.933495 1.098189 6 7 8 9 10 6 C 0.000000 7 H 1.098204 0.000000 8 H 2.131875 2.513819 0.000000 9 H 4.159928 4.688145 2.989509 0.000000 10 H 4.166083 4.087322 3.277665 2.467165 0.000000 11 H 3.769046 3.277682 4.087282 4.288700 2.372047 12 H 2.599322 3.007658 3.816756 3.849955 3.862824 13 H 3.227144 2.989477 4.688128 5.187944 4.288700 14 H 3.110263 3.816743 3.007690 1.851245 3.116301 15 H 1.098189 1.848185 3.121006 4.773270 4.981563 16 H 2.132563 3.121007 1.848185 3.119455 4.341378 11 12 13 14 15 11 H 0.000000 12 H 3.116301 0.000000 13 H 2.467165 1.851245 0.000000 14 H 3.862824 2.196447 3.849955 0.000000 15 H 4.341415 2.420206 3.119498 3.373962 0.000000 16 H 4.981552 3.374006 4.773302 2.420207 2.516050 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0576652 2.9525136 2.0118785 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.4276829752 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000145 0.000000 -0.000012 Rot= 1.000000 0.000000 0.000080 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.816683217293E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.83D-03 Max=1.81D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.52D-04 Max=2.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.18D-05 Max=2.29D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.51D-06 Max=2.64D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.84D-07 Max=3.43D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 46 RMS=8.29D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.16D-08 Max=7.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.75D-09 Max=9.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001567839 -0.000191089 0.000199777 2 6 0.001515052 0.000000499 0.000303913 3 6 0.001515080 -0.000000630 0.000303928 4 6 0.001567843 0.000190957 0.000199762 5 6 -0.003024074 0.000000456 -0.000490022 6 6 -0.003024094 -0.000000196 -0.000490010 7 1 -0.000199595 -0.000004235 -0.000007770 8 1 -0.000199592 0.000004253 -0.000007773 9 1 0.000208480 0.000000424 0.000054295 10 1 0.000178122 0.000010179 0.000064347 11 1 0.000178129 -0.000010196 0.000064354 12 1 0.000050332 0.000036550 -0.000064374 13 1 0.000208482 -0.000000443 0.000054296 14 1 0.000050335 -0.000036552 -0.000064365 15 1 -0.000296172 -0.000002026 -0.000060180 16 1 -0.000296167 0.000002050 -0.000060180 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024094 RMS 0.000778063 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000221 at pt 34 Maximum DWI gradient std dev = 0.004919402 at pt 36 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 = 0.24936 NET REACTION COORDINATE UP TO THIS POINT = 4.48889 # 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 0.626204 -1.499843 0.602838 2 6 0 1.284980 -0.724313 -0.263887 3 6 0 1.285043 0.724203 -0.263886 4 6 0 0.626338 1.499790 0.602842 5 6 0 -1.820288 -0.663904 -0.354408 6 6 0 -1.820241 0.664059 -0.354377 7 1 0 -1.429593 1.257016 -1.192145 8 1 0 -1.429682 -1.256849 -1.192204 9 1 0 0.646808 -2.595091 0.532924 10 1 0 1.875099 -1.185589 -1.076216 11 1 0 1.875201 1.185428 -1.076216 12 1 0 0.033913 1.099876 1.436216 13 1 0 0.647039 2.595036 0.532930 14 1 0 0.033812 -1.099878 1.436211 15 1 0 -2.209992 1.257961 0.483114 16 1 0 -2.210081 -1.257817 0.483054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336655 0.000000 3 C 2.476219 1.448516 0.000000 4 C 2.999633 2.476219 1.336655 0.000000 5 C 2.756889 3.107174 3.402663 3.403510 0.000000 6 C 3.403502 3.402670 3.107185 2.756894 1.327963 7 H 3.879244 3.486579 2.918014 2.740031 2.131755 8 H 2.740053 2.918005 3.486556 3.879235 1.098207 9 H 1.097670 2.131193 3.472746 4.095529 3.256287 10 H 2.116061 1.104941 2.157626 3.404394 3.801190 11 H 3.404394 2.157626 1.104941 2.116061 4.194958 12 H 2.793540 2.789835 2.144016 1.097912 3.123350 13 H 4.095529 3.472746 2.131193 1.097670 4.182793 14 H 1.097912 2.144016 2.789835 2.793540 2.614207 15 H 3.957755 4.086838 3.613610 2.849137 2.132340 16 H 2.849111 3.613585 4.086835 3.957780 1.098187 6 7 8 9 10 6 C 0.000000 7 H 1.098207 0.000000 8 H 2.131755 2.513864 0.000000 9 H 4.182786 4.703832 3.013100 0.000000 10 H 4.194971 4.111052 3.307583 2.466724 0.000000 11 H 3.801206 3.307602 4.111012 4.288427 2.371017 12 H 2.614201 3.012445 3.821630 3.852837 3.863370 13 H 3.256295 3.013069 4.703815 5.190128 4.288427 14 H 3.123330 3.821617 3.012477 1.851312 3.116083 15 H 1.098187 1.848111 3.120871 4.796853 5.009032 16 H 2.132340 3.120872 1.848111 3.154775 4.373241 11 12 13 14 15 11 H 0.000000 12 H 3.116083 0.000000 13 H 2.466724 1.851311 0.000000 14 H 3.863369 2.199753 3.852837 0.000000 15 H 4.373279 2.443052 3.154818 3.391526 0.000000 16 H 5.009022 3.391569 4.796884 2.443053 2.515778 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0571840 2.8999866 1.9861032 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 137.1446485270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000216 0.000000 -0.000025 Rot= 1.000000 0.000000 0.000096 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.812707066539E-01 A.U. after 10 cycles NFock= 9 Conv=0.30D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.82D-03 Max=1.82D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.49D-04 Max=2.61D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.10D-05 Max=2.13D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.48D-06 Max=2.67D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.41D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.25D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.64D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.74D-09 Max=9.61D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001309082 -0.000125645 0.000085077 2 6 0.001488771 0.000000812 0.000306172 3 6 0.001488795 -0.000000941 0.000306183 4 6 0.001309084 0.000125536 0.000085064 5 6 -0.002727462 -0.000002510 -0.000374336 6 6 -0.002727481 0.000002743 -0.000374323 7 1 -0.000179332 -0.000004282 0.000000640 8 1 -0.000179329 0.000004298 0.000000638 9 1 0.000166995 0.000000938 0.000036747 10 1 0.000176789 0.000008517 0.000070488 11 1 0.000176795 -0.000008534 0.000070494 12 1 0.000037764 0.000027797 -0.000071747 13 1 0.000166997 -0.000000954 0.000036748 14 1 0.000037766 -0.000027798 -0.000071739 15 1 -0.000272619 -0.000002423 -0.000053052 16 1 -0.000272616 0.000002444 -0.000053053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727481 RMS 0.000701438 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000165 at pt 34 Maximum DWI gradient std dev = 0.005073093 at pt 17 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 = 0.24937 NET REACTION COORDINATE UP TO THIS POINT = 4.73826 # 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 0.635488 -1.500594 0.602997 2 6 0 1.296088 -0.724378 -0.261476 3 6 0 1.296152 0.724267 -0.261475 4 6 0 0.635622 1.500540 0.603001 5 6 0 -1.840116 -0.663802 -0.356883 6 6 0 -1.840070 0.663959 -0.356851 7 1 0 -1.444305 1.257036 -1.192137 8 1 0 -1.444394 -1.256868 -1.192196 9 1 0 0.660608 -2.595895 0.535347 10 1 0 1.891427 -1.185191 -1.070316 11 1 0 1.891530 1.185029 -1.070316 12 1 0 0.035209 1.101116 1.430871 13 1 0 0.660839 2.595839 0.535352 14 1 0 0.035108 -1.101118 1.430867 15 1 0 -2.233420 1.257826 0.478980 16 1 0 -2.233509 -1.257681 0.478921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336494 0.000000 3 C 2.476650 1.448644 0.000000 4 C 3.001134 2.476650 1.336494 0.000000 5 C 2.783920 3.138240 3.431037 3.425644 0.000000 6 C 3.425636 3.431043 3.138251 2.783925 1.327760 7 H 3.892631 3.507405 2.942802 2.758245 2.131651 8 H 2.758266 2.942793 3.507382 3.892621 1.098214 9 H 1.097676 2.131042 3.473085 4.097070 3.283700 10 H 2.115854 1.104989 2.157454 3.404437 3.834743 11 H 3.404437 2.157454 1.104989 2.115854 4.225204 12 H 2.795461 2.790391 2.143835 1.097910 3.134939 13 H 4.097070 3.473085 2.131042 1.097676 4.204298 14 H 1.097910 2.143835 2.790391 2.795461 2.627501 15 H 3.981821 4.115196 3.645660 2.881961 2.132137 16 H 2.881934 3.645635 4.115192 3.981845 1.098188 6 7 8 9 10 6 C 0.000000 7 H 1.098214 0.000000 8 H 2.131651 2.513905 0.000000 9 H 4.204290 4.718045 3.034540 0.000000 10 H 4.225217 4.135992 3.338817 2.466406 0.000000 11 H 3.834759 3.338835 4.135953 4.288206 2.370220 12 H 2.627495 3.015534 3.824892 3.854994 3.863766 13 H 3.283707 3.034509 4.718028 5.191734 4.288206 14 H 3.134920 3.824880 3.015567 1.851369 3.115912 15 H 1.098188 1.848063 3.120750 4.819725 5.038156 16 H 2.132137 3.120750 1.848063 3.189031 4.406868 11 12 13 14 15 11 H 0.000000 12 H 3.115912 0.000000 13 H 2.466406 1.851369 0.000000 14 H 3.863766 2.202233 3.854994 0.000000 15 H 4.406907 2.465225 3.189074 3.408361 0.000000 16 H 5.038146 3.408403 4.819756 2.465225 2.515507 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0584954 2.8489164 1.9607277 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.8697068974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000272 0.000000 -0.000037 Rot= 1.000000 0.000000 0.000113 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.809094698078E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.81D-03 Max=1.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.46D-04 Max=2.63D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=3.03D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.45D-06 Max=2.71D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.39D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 44 RMS=8.23D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.15D-08 Max=7.53D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.73D-09 Max=9.50D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001108587 -0.000083252 -0.000005522 2 6 0.001451827 -0.000001219 0.000308892 3 6 0.001451848 0.000001093 0.000308902 4 6 0.001108587 0.000083160 -0.000005534 5 6 -0.002483990 -0.000004909 -0.000284061 6 6 -0.002484006 0.000005121 -0.000284048 7 1 -0.000161390 -0.000004526 0.000008269 8 1 -0.000161387 0.000004541 0.000008266 9 1 0.000136839 0.000001184 0.000023655 10 1 0.000173983 0.000007903 0.000076421 11 1 0.000173988 -0.000007919 0.000076426 12 1 0.000027431 0.000022675 -0.000079442 13 1 0.000136841 -0.000001197 0.000023655 14 1 0.000027432 -0.000022675 -0.000079435 15 1 -0.000253298 -0.000002931 -0.000048221 16 1 -0.000253295 0.000002950 -0.000048222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002484006 RMS 0.000640501 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000121 at pt 34 Maximum DWI gradient std dev = 0.005723718 at pt 17 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 4.98765 # 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 0.644098 -1.501174 0.602525 2 6 0 1.307843 -0.724431 -0.258851 3 6 0 1.307907 0.724319 -0.258850 4 6 0 0.644232 1.501119 0.602529 5 6 0 -1.859827 -0.663712 -0.358915 6 6 0 -1.859780 0.663871 -0.358883 7 1 0 -1.458661 1.257055 -1.191547 8 1 0 -1.458749 -1.256885 -1.191606 9 1 0 0.673056 -2.596508 0.536885 10 1 0 1.909061 -1.184873 -1.063600 11 1 0 1.909164 1.184710 -1.063599 12 1 0 0.035607 1.102085 1.424577 13 1 0 0.673287 2.596451 0.536890 14 1 0 0.035506 -1.102087 1.424573 15 1 0 -2.257334 1.257696 0.474992 16 1 0 -2.257423 -1.257549 0.474933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336359 0.000000 3 C 2.476980 1.448750 0.000000 4 C 3.002293 2.476980 1.336359 0.000000 5 C 2.809866 3.169831 3.459939 3.446909 0.000000 6 C 3.446901 3.459946 3.169842 2.809871 1.327583 7 H 3.904883 3.528420 2.967765 2.774965 2.131562 8 H 2.774987 2.967755 3.528398 3.904874 1.098222 9 H 1.097681 2.130920 3.473344 4.098254 3.309630 10 H 2.115691 1.105030 2.157319 3.404458 3.869458 11 H 3.404458 2.157319 1.105030 2.115691 4.256587 12 H 2.796960 2.790820 2.143684 1.097915 3.145084 13 H 4.098254 3.473344 2.130920 1.097681 4.224665 14 H 1.097915 2.143684 2.790820 2.796960 2.639183 15 H 4.005738 4.144616 3.678853 2.914551 2.131953 16 H 2.914525 3.678827 4.144612 4.005762 1.098192 6 7 8 9 10 6 C 0.000000 7 H 1.098222 0.000000 8 H 2.131562 2.513940 0.000000 9 H 4.224657 4.730923 3.053991 0.000000 10 H 4.256600 4.161843 3.371011 2.466165 0.000000 11 H 3.869475 3.371031 4.161804 4.288020 2.369583 12 H 2.639177 3.016779 3.826520 3.856673 3.864070 13 H 3.309638 3.053961 4.730906 5.192958 4.288020 14 H 3.145065 3.826509 3.016812 1.851419 3.115777 15 H 1.098192 1.848035 3.120642 4.842097 5.068753 16 H 2.131953 3.120642 1.848034 3.222476 4.442066 11 12 13 14 15 11 H 0.000000 12 H 3.115777 0.000000 13 H 2.466165 1.851419 0.000000 14 H 3.864070 2.204172 3.856673 0.000000 15 H 4.442105 2.486665 3.222520 3.424529 0.000000 16 H 5.068743 3.424570 4.842129 2.486666 2.515245 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0612988 2.7994500 1.9357990 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.6029897143 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000316 0.000000 -0.000047 Rot= 1.000000 0.000000 0.000129 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.805771597627E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.44D-04 Max=2.65D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.98D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.44D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.37D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.20D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.40D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.71D-09 Max=9.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000951923 -0.000055213 -0.000077443 2 6 0.001408727 -0.000004681 0.000311655 3 6 0.001408745 0.000004559 0.000311664 4 6 0.000951921 0.000055135 -0.000077455 5 6 -0.002281624 -0.000007052 -0.000213161 6 6 -0.002281638 0.000007246 -0.000213147 7 1 -0.000145434 -0.000004990 0.000015399 8 1 -0.000145431 0.000005003 0.000015397 9 1 0.000114511 0.000001321 0.000013739 10 1 0.000169904 0.000007954 0.000081983 11 1 0.000169908 -0.000007971 0.000081988 12 1 0.000019415 0.000019857 -0.000086833 13 1 0.000114513 -0.000001331 0.000013740 14 1 0.000019416 -0.000019857 -0.000086827 15 1 -0.000237428 -0.000003590 -0.000045348 16 1 -0.000237426 0.000003608 -0.000045349 ------------------------------------------------------------------- Cartesian Forces: Max 0.002281638 RMS 0.000591091 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000088 at pt 34 Maximum DWI gradient std dev = 0.006730341 at pt 17 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 = 0.24941 NET REACTION COORDINATE UP TO THIS POINT = 5.23706 # 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 0.652100 -1.501643 0.601474 2 6 0 1.320114 -0.724475 -0.256029 3 6 0 1.320178 0.724362 -0.256028 4 6 0 0.652234 1.501588 0.601477 5 6 0 -1.879376 -0.663633 -0.360542 6 6 0 -1.879330 0.663794 -0.360511 7 1 0 -1.472507 1.257071 -1.190351 8 1 0 -1.472596 -1.256900 -1.190410 9 1 0 0.684392 -2.596995 0.537640 10 1 0 1.927818 -1.184608 -1.056119 11 1 0 1.927922 1.184442 -1.056118 12 1 0 0.035132 1.102885 1.417358 13 1 0 0.684623 2.596937 0.537645 14 1 0 0.035032 -1.102887 1.417354 15 1 0 -2.281722 1.257573 0.471082 16 1 0 -2.281810 -1.257424 0.471023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336243 0.000000 3 C 2.477244 1.448837 0.000000 4 C 3.003232 2.477244 1.336243 0.000000 5 C 2.834803 3.201775 3.489212 3.467379 0.000000 6 C 3.467372 3.489219 3.201786 2.834808 1.327427 7 H 3.916005 3.549396 2.992629 2.790155 2.131485 8 H 2.790176 2.992619 3.549374 3.915995 1.098233 9 H 1.097686 2.130818 3.473550 4.099207 3.334296 10 H 2.115558 1.105066 2.157206 3.404466 3.905122 11 H 3.404466 2.157206 1.105066 2.115558 4.288908 12 H 2.798193 2.791173 2.143559 1.097926 3.153864 13 H 4.099207 3.473550 2.130818 1.097686 4.244073 14 H 1.097925 2.143559 2.791173 2.798193 2.649306 15 H 4.029589 4.174976 3.713042 2.946972 2.131787 16 H 2.946945 3.713017 4.174972 4.029613 1.098199 6 7 8 9 10 6 C 0.000000 7 H 1.098233 0.000000 8 H 2.131485 2.513970 0.000000 9 H 4.244065 4.742572 3.071581 0.000000 10 H 4.288920 4.188320 3.403833 2.465972 0.000000 11 H 3.905139 3.403853 4.188282 4.287855 2.369050 12 H 2.649299 3.016106 3.826524 3.858051 3.864321 13 H 3.334304 3.071551 4.742555 5.193933 4.287855 14 H 3.153846 3.826513 3.016140 1.851466 3.115668 15 H 1.098199 1.848022 3.120547 4.864150 5.100669 16 H 2.131787 3.120547 1.848022 3.255340 4.478664 11 12 13 14 15 11 H 0.000000 12 H 3.115668 0.000000 13 H 2.465972 1.851466 0.000000 14 H 3.864321 2.205772 3.858051 0.000000 15 H 4.478704 2.507425 3.255385 3.440138 0.000000 16 H 5.100658 3.440179 4.864182 2.507425 2.514997 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0653583 2.7516464 1.9113471 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.3444297522 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000349 0.000000 -0.000056 Rot= 1.000000 0.000000 0.000144 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.802683660567E-01 A.U. after 10 cycles NFock= 9 Conv=0.22D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.42D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.80D-03 Max=1.85D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.42D-04 Max=2.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.93D-05 Max=1.79D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.79D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.18D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.14D-08 Max=7.25D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.70D-09 Max=9.30D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000827780 -0.000035688 -0.000134979 2 6 0.001362539 -0.000008912 0.000314040 3 6 0.001362555 0.000008795 0.000314047 4 6 0.000827776 0.000035620 -0.000134990 5 6 -0.002110776 -0.000009180 -0.000156800 6 6 -0.002110786 0.000009359 -0.000156786 7 1 -0.000131141 -0.000005696 0.000022322 8 1 -0.000131139 0.000005708 0.000022320 9 1 0.000097561 0.000001431 0.000006131 10 1 0.000164844 0.000008387 0.000087078 11 1 0.000164847 -0.000008403 0.000087083 12 1 0.000013478 0.000018386 -0.000093624 13 1 0.000097562 -0.000001440 0.000006132 14 1 0.000013479 -0.000018385 -0.000093618 15 1 -0.000224290 -0.000004443 -0.000044176 16 1 -0.000224289 0.000004461 -0.000044178 ------------------------------------------------------------------- Cartesian Forces: Max 0.002110786 RMS 0.000550140 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000064 at pt 34 Maximum DWI gradient std dev = 0.008059220 at pt 17 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 5.48648 # 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 0.659558 -1.502041 0.599893 2 6 0 1.332795 -0.724512 -0.253028 3 6 0 1.332859 0.724398 -0.253027 4 6 0 0.659692 1.501985 0.599897 5 6 0 -1.898739 -0.663564 -0.361801 6 6 0 -1.898692 0.663726 -0.361769 7 1 0 -1.485712 1.257083 -1.188522 8 1 0 -1.485800 -1.256911 -1.188582 9 1 0 0.694802 -2.597401 0.537706 10 1 0 1.947530 -1.184377 -1.047929 11 1 0 1.947634 1.184210 -1.047927 12 1 0 0.033841 1.103580 1.409253 13 1 0 0.695033 2.597342 0.537711 14 1 0 0.033742 -1.103582 1.409250 15 1 0 -2.306599 1.257459 0.467176 16 1 0 -2.306687 -1.257308 0.467116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336142 0.000000 3 C 2.477466 1.448910 0.000000 4 C 3.004026 2.477466 1.336142 0.000000 5 C 2.858808 3.233938 3.518734 3.487124 0.000000 6 C 3.487117 3.518741 3.233949 2.858813 1.327289 7 H 3.925988 3.570133 3.017159 2.803779 2.131418 8 H 2.803800 3.017149 3.570110 3.925978 1.098247 9 H 1.097690 2.130730 3.473719 4.100009 3.357870 10 H 2.115443 1.105098 2.157107 3.404467 3.941548 11 H 3.404467 2.157107 1.105098 2.115443 4.321992 12 H 2.799258 2.791484 2.143456 1.097941 3.161376 13 H 4.100009 3.473719 2.130730 1.097690 4.262661 14 H 1.097941 2.143456 2.791484 2.799258 2.657954 15 H 4.053461 4.206197 3.748133 2.979311 2.131638 16 H 2.979284 3.748107 4.206193 4.053484 1.098207 6 7 8 9 10 6 C 0.000000 7 H 1.098247 0.000000 8 H 2.131418 2.513994 0.000000 9 H 4.262654 4.753057 3.087395 0.000000 10 H 4.322004 4.215168 3.436975 2.465806 0.000000 11 H 3.941566 3.436996 4.215130 4.287703 2.368587 12 H 2.657946 3.013477 3.824915 3.859239 3.864543 13 H 3.357879 3.087365 4.753040 5.194744 4.287703 14 H 3.161358 3.824905 3.013511 1.851509 3.115580 15 H 1.098207 1.848024 3.120465 4.886034 5.133782 16 H 2.131638 3.120465 1.848024 3.287821 4.516530 11 12 13 14 15 11 H 0.000000 12 H 3.115580 0.000000 13 H 2.465806 1.851509 0.000000 14 H 3.864543 2.207162 3.859239 0.000000 15 H 4.516570 2.527617 3.287866 3.455317 0.000000 16 H 5.133772 3.455357 4.886066 2.527618 2.514767 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0705037 2.7055085 1.8873910 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 136.0938850490 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000375 0.000000 -0.000064 Rot= 1.000000 0.000000 0.000158 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.799791423655E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.40D-04 Max=2.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.89D-05 Max=1.82D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.32D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.16D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=7.08D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.69D-09 Max=9.20D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000727679 -0.000021081 -0.000181517 2 6 0.001315161 -0.000013491 0.000315805 3 6 0.001315175 0.000013378 0.000315812 4 6 0.000727674 0.000021022 -0.000181529 5 6 -0.001964035 -0.000011495 -0.000111247 6 6 -0.001964041 0.000011662 -0.000111232 7 1 -0.000118225 -0.000006681 0.000029333 8 1 -0.000118223 0.000006692 0.000029331 9 1 0.000084333 0.000001557 0.000000220 10 1 0.000159081 0.000009020 0.000091679 11 1 0.000159083 -0.000009035 0.000091684 12 1 0.000009270 0.000017658 -0.000099734 13 1 0.000084334 -0.000001564 0.000000220 14 1 0.000009271 -0.000017657 -0.000099728 15 1 -0.000213269 -0.000005543 -0.000044547 16 1 -0.000213267 0.000005560 -0.000044549 ------------------------------------------------------------------- Cartesian Forces: Max 0.001964041 RMS 0.000515432 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000048 at pt 34 Maximum DWI gradient std dev = 0.009677058 at pt 17 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.73591 # 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 0.666528 -1.502390 0.597828 2 6 0 1.345800 -0.724543 -0.249864 3 6 0 1.345865 0.724427 -0.249862 4 6 0 0.666662 1.502333 0.597831 5 6 0 -1.917896 -0.663502 -0.362722 6 6 0 -1.917849 0.663666 -0.362690 7 1 0 -1.498150 1.257092 -1.186024 8 1 0 -1.498238 -1.256919 -1.186084 9 1 0 0.704427 -2.597750 0.537161 10 1 0 1.968047 -1.184171 -1.039077 11 1 0 1.968151 1.184002 -1.039076 12 1 0 0.031800 1.104206 1.400303 13 1 0 0.704659 2.597691 0.537166 14 1 0 0.031701 -1.104207 1.400300 15 1 0 -2.332006 1.257355 0.463195 16 1 0 -2.332094 -1.257202 0.463135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336053 0.000000 3 C 2.477659 1.448970 0.000000 4 C 3.004723 2.477659 1.336053 0.000000 5 C 2.881950 3.266217 3.548411 3.506201 0.000000 6 C 3.506194 3.548417 3.266229 2.881955 1.327168 7 H 3.934806 3.590449 3.041143 2.815793 2.131360 8 H 2.815814 3.041132 3.590427 3.934796 1.098263 9 H 1.097694 2.130651 3.473862 4.100706 3.380485 10 H 2.115343 1.105127 2.157016 3.404464 3.978580 11 H 3.404464 2.157016 1.105127 2.115343 4.355696 12 H 2.800212 2.791768 2.143372 1.097960 3.167707 13 H 4.100706 3.473861 2.130651 1.097694 4.280534 14 H 1.097960 2.143372 2.791768 2.800212 2.665220 15 H 4.077440 4.238234 3.784071 3.011669 2.131506 16 H 3.011642 3.784045 4.238231 4.077464 1.098216 6 7 8 9 10 6 C 0.000000 7 H 1.098263 0.000000 8 H 2.131360 2.514011 0.000000 9 H 4.280526 4.762407 3.101473 0.000000 10 H 4.355707 4.242154 3.470163 2.465658 0.000000 11 H 3.978599 3.470184 4.242117 4.287560 2.368172 12 H 2.665212 3.008855 3.821692 3.860301 3.864750 13 H 3.380494 3.101443 4.762390 5.195441 4.287560 14 H 3.167690 3.821682 3.008890 1.851551 3.115508 15 H 1.098216 1.848037 3.120395 4.907875 5.168009 16 H 2.131506 3.120395 1.848037 3.320092 4.555566 11 12 13 14 15 11 H 0.000000 12 H 3.115508 0.000000 13 H 2.465658 1.851551 0.000000 14 H 3.864750 2.208413 3.860301 0.000000 15 H 4.555607 2.547392 3.320136 3.470195 0.000000 16 H 5.167999 3.470234 4.907906 2.547393 2.514556 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0766197 2.6610082 1.8639429 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.8512151722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000395 0.000000 -0.000071 Rot= 1.000000 0.000000 0.000171 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.797065730821E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.79D-03 Max=1.86D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.39D-04 Max=2.69D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.86D-05 Max=1.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.29D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.15D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.13D-08 Max=6.96D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.68D-09 Max=9.12D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000645407 -0.000009330 -0.000219729 2 6 0.001267687 -0.000018172 0.000316899 3 6 0.001267699 0.000018063 0.000316904 4 6 0.000645401 0.000009277 -0.000219740 5 6 -0.001835786 -0.000014192 -0.000073687 6 6 -0.001835790 0.000014348 -0.000073672 7 1 -0.000106464 -0.000008002 0.000036736 8 1 -0.000106462 0.000008011 0.000036734 9 1 0.000073724 0.000001715 -0.000004439 10 1 0.000152835 0.000009745 0.000095813 11 1 0.000152836 -0.000009759 0.000095817 12 1 0.000006445 0.000017329 -0.000105196 13 1 0.000073725 -0.000001722 -0.000004439 14 1 0.000006445 -0.000017327 -0.000105191 15 1 -0.000203851 -0.000006957 -0.000046404 16 1 -0.000203849 0.000006974 -0.000046406 ------------------------------------------------------------------- Cartesian Forces: Max 0.001835790 RMS 0.000485389 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000036 at pt 46 Maximum DWI gradient std dev = 0.011577972 at pt 17 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 5.98534 # 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 0.673055 -1.502701 0.595314 2 6 0 1.359062 -0.724569 -0.246548 3 6 0 1.359127 0.724452 -0.246547 4 6 0 0.673189 1.502645 0.595317 5 6 0 -1.936834 -0.663448 -0.363330 6 6 0 -1.936788 0.663613 -0.363298 7 1 0 -1.509697 1.257097 -1.182805 8 1 0 -1.509785 -1.256923 -1.182866 9 1 0 0.713372 -2.598058 0.536070 10 1 0 1.989243 -1.183983 -1.029605 11 1 0 1.989348 1.183812 -1.029604 12 1 0 0.029074 1.104781 1.390543 13 1 0 0.713603 2.597998 0.536075 14 1 0 0.028975 -1.104782 1.390540 15 1 0 -2.358000 1.257260 0.459057 16 1 0 -2.358088 -1.257105 0.458996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335975 0.000000 3 C 2.477829 1.449021 0.000000 4 C 3.005346 2.477829 1.335975 0.000000 5 C 2.904284 3.298531 3.578165 3.524653 0.000000 6 C 3.524647 3.578171 3.298543 2.904289 1.327061 7 H 3.942411 3.610174 3.064382 2.826128 2.131310 8 H 2.826149 3.064372 3.610152 3.942400 1.098282 9 H 1.097698 2.130580 3.473984 4.101327 3.402239 10 H 2.115253 1.105155 2.156931 3.404458 4.016088 11 H 3.404458 2.156931 1.105155 2.115253 4.389897 12 H 2.801083 2.792034 2.143304 1.097982 3.172932 13 H 4.101327 3.473984 2.130580 1.097698 4.297764 14 H 1.097982 2.143304 2.792034 2.801083 2.671188 15 H 4.101616 4.271075 3.820837 3.044156 2.131389 16 H 3.044130 3.820811 4.271071 4.101639 1.098228 6 7 8 9 10 6 C 0.000000 7 H 1.098282 0.000000 8 H 2.131310 2.514020 0.000000 9 H 4.297756 4.770617 3.113810 0.000000 10 H 4.389908 4.269065 3.503142 2.465521 0.000000 11 H 4.016106 3.503163 4.269028 4.287422 2.367795 12 H 2.671180 3.002189 3.816826 3.861269 3.864947 13 H 3.402248 3.113780 4.770600 5.196056 4.287422 14 H 3.172916 3.816817 3.002224 1.851592 3.115449 15 H 1.098228 1.848061 3.120336 4.929781 5.203297 16 H 2.131389 3.120336 1.848061 3.352306 4.595711 11 12 13 14 15 11 H 0.000000 12 H 3.115449 0.000000 13 H 2.465521 1.851592 0.000000 14 H 3.864947 2.209562 3.861269 0.000000 15 H 4.595752 2.566913 3.352351 3.484904 0.000000 16 H 5.203287 3.484943 4.929812 2.566914 2.514366 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0836330 2.6181057 1.8410114 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.6163253620 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000410 0.000000 -0.000077 Rot= 1.000000 0.000000 0.000184 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.794484590286E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.37D-04 Max=2.70D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.83D-05 Max=1.87D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.27D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.13D-08 Max=4.93D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.95D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.67D-09 Max=9.03D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000576485 0.000000698 -0.000251692 2 6 0.001220705 -0.000022830 0.000317384 3 6 0.001220715 0.000022726 0.000317389 4 6 0.000576476 -0.000000745 -0.000251702 5 6 -0.001721841 -0.000017475 -0.000042025 6 6 -0.001721841 0.000017621 -0.000042010 7 1 -0.000095705 -0.000009740 0.000044853 8 1 -0.000095704 0.000009748 0.000044851 9 1 0.000064995 0.000001905 -0.000008178 10 1 0.000146265 0.000010506 0.000099538 11 1 0.000146265 -0.000010521 0.000099542 12 1 0.000004705 0.000017215 -0.000110097 13 1 0.000064995 -0.000001911 -0.000008178 14 1 0.000004704 -0.000017213 -0.000110092 15 1 -0.000195610 -0.000008773 -0.000049791 16 1 -0.000195609 0.000008790 -0.000049793 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721841 RMS 0.000458899 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000028 at pt 35 Maximum DWI gradient std dev = 0.013796808 at pt 17 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.23478 # 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 0.679175 -1.502984 0.592377 2 6 0 1.372524 -0.724591 -0.243095 3 6 0 1.372589 0.724474 -0.243093 4 6 0 0.679309 1.502926 0.592380 5 6 0 -1.955541 -0.663400 -0.363642 6 6 0 -1.955495 0.663566 -0.363610 7 1 0 -1.520223 1.257099 -1.178797 8 1 0 -1.520311 -1.256923 -1.178858 9 1 0 0.721714 -2.598332 0.534484 10 1 0 2.011010 -1.183811 -1.019545 11 1 0 2.011116 1.183638 -1.019543 12 1 0 0.025721 1.105314 1.380000 13 1 0 0.721945 2.598271 0.534490 14 1 0 0.025622 -1.105315 1.379998 15 1 0 -2.384654 1.257176 0.454670 16 1 0 -2.384742 -1.257019 0.454610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335905 0.000000 3 C 2.477983 1.449065 0.000000 4 C 3.005910 2.477983 1.335905 0.000000 5 C 2.925852 3.330810 3.607932 3.542511 0.000000 6 C 3.542505 3.607938 3.330822 2.925857 1.326966 7 H 3.948730 3.629135 3.086679 2.834686 2.131266 8 H 2.834706 3.086669 3.629112 3.948719 1.098304 9 H 1.097702 2.130514 3.474091 4.101887 3.423199 10 H 2.115172 1.105180 2.156852 3.404451 4.053957 11 H 3.404451 2.156852 1.105180 2.115172 4.424491 12 H 2.801887 2.792287 2.143251 1.098007 3.177111 13 H 4.101887 3.474091 2.130514 1.097702 4.314403 14 H 1.098007 2.143251 2.792287 2.801887 2.675925 15 H 4.126075 4.304726 3.858435 3.076887 2.131287 16 H 3.076860 3.858409 4.304723 4.126099 1.098241 6 7 8 9 10 6 C 0.000000 7 H 1.098304 0.000000 8 H 2.131266 2.514021 0.000000 9 H 4.314395 4.777652 3.124355 0.000000 10 H 4.424502 4.295696 3.535669 2.465394 0.000000 11 H 4.053976 3.535691 4.295659 4.287290 2.367449 12 H 2.675917 2.993396 3.810266 3.862162 3.865137 13 H 3.423208 3.124326 4.777635 5.196604 4.287290 14 H 3.177095 3.810258 2.993432 1.851631 3.115403 15 H 1.098241 1.848096 3.120288 4.951852 5.239618 16 H 2.131287 3.120288 1.848096 3.384607 4.636931 11 12 13 14 15 11 H 0.000000 12 H 3.115403 0.000000 13 H 2.465394 1.851631 0.000000 14 H 3.865137 2.210629 3.862162 0.000000 15 H 4.636972 2.586350 3.384652 3.499575 0.000000 16 H 5.239608 3.499614 4.951884 2.586351 2.514195 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.0915008 2.5767606 1.8186033 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.3891923140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000422 0.000000 -0.000082 Rot= 1.000000 0.000000 0.000196 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.792030926985E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.78D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.36D-04 Max=2.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.81D-05 Max=1.90D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.24D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.12D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.12D-08 Max=6.94D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.66D-09 Max=8.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000517684 0.000009615 -0.000279011 2 6 0.001174530 -0.000027419 0.000317384 3 6 0.001174536 0.000027319 0.000317388 4 6 0.000517674 -0.000009658 -0.000279021 5 6 -0.001619103 -0.000021580 -0.000014715 6 6 -0.001619099 0.000021718 -0.000014700 7 1 -0.000085883 -0.000012009 0.000054046 8 1 -0.000085883 0.000012016 0.000054044 9 1 0.000057645 0.000002121 -0.000011243 10 1 0.000139481 0.000011281 0.000102920 11 1 0.000139481 -0.000011294 0.000102924 12 1 0.000003818 0.000017223 -0.000114531 13 1 0.000057645 -0.000002126 -0.000011244 14 1 0.000003818 -0.000017222 -0.000114527 15 1 -0.000188172 -0.000011108 -0.000054855 16 1 -0.000188172 0.000011125 -0.000054857 ------------------------------------------------------------------- Cartesian Forces: Max 0.001619103 RMS 0.000435180 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000024 at pt 71 Maximum DWI gradient std dev = 0.016416126 at pt 17 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.48422 # 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 0.684916 -1.503240 0.589039 2 6 0 1.386138 -0.724611 -0.239512 3 6 0 1.386203 0.724492 -0.239510 4 6 0 0.685050 1.503183 0.589042 5 6 0 -1.974001 -0.663357 -0.363670 6 6 0 -1.973955 0.663525 -0.363638 7 1 0 -1.529585 1.257095 -1.173911 8 1 0 -1.529674 -1.256919 -1.173972 9 1 0 0.729509 -2.598579 0.532441 10 1 0 2.033258 -1.183652 -1.008922 11 1 0 2.033364 1.183477 -1.008919 12 1 0 0.021789 1.105810 1.368695 13 1 0 0.729741 2.598517 0.532446 14 1 0 0.021691 -1.105810 1.368693 15 1 0 -2.412054 1.257103 0.449936 16 1 0 -2.412142 -1.256943 0.449875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335842 0.000000 3 C 2.478122 1.449102 0.000000 4 C 3.006423 2.478122 1.335842 0.000000 5 C 2.946676 3.362991 3.637652 3.559790 0.000000 6 C 3.559784 3.637658 3.363003 2.946681 1.326882 7 H 3.953664 3.647150 3.107828 2.841332 2.131228 8 H 2.841353 3.107817 3.647128 3.953653 1.098331 9 H 1.097706 2.130453 3.474184 4.102393 3.443409 10 H 2.115098 1.105204 2.156777 3.404443 4.092088 11 H 3.404443 2.156777 1.105204 2.115098 4.459386 12 H 2.802632 2.792529 2.143211 1.098034 3.180286 13 H 4.102393 3.474184 2.130453 1.097706 4.330481 14 H 1.098034 2.143211 2.792528 2.802632 2.679483 15 H 4.150911 4.339215 3.896892 3.109977 2.131199 16 H 3.109951 3.896866 4.339212 4.150934 1.098256 6 7 8 9 10 6 C 0.000000 7 H 1.098331 0.000000 8 H 2.131228 2.514014 0.000000 9 H 4.330473 4.783447 3.133018 0.000000 10 H 4.459396 4.321843 3.567505 2.465274 0.000000 11 H 4.092107 3.567527 4.321806 4.287164 2.367130 12 H 2.679475 2.982363 3.801930 3.862989 3.865321 13 H 3.443418 3.132989 4.783430 5.197096 4.287164 14 H 3.180270 3.801922 2.982400 1.851670 3.115367 15 H 1.098256 1.848142 3.120252 4.974184 5.276964 16 H 2.131199 3.120252 1.848142 3.417129 4.679214 11 12 13 14 15 11 H 0.000000 12 H 3.115367 0.000000 13 H 2.465274 1.851670 0.000000 14 H 3.865321 2.211620 3.862989 0.000000 15 H 4.679254 2.605878 3.417174 3.514340 0.000000 16 H 5.276955 3.514378 4.974215 2.605879 2.514046 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1002027 2.5369393 1.7967265 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 135.1698792129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000431 0.000000 -0.000085 Rot= 1.000000 0.000000 0.000208 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.789690977557E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.92D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.11D-08 Max=4.92D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.65D-09 Max=8.88D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000466706 0.000017760 -0.000302899 2 6 0.001129319 -0.000031924 0.000317023 3 6 0.001129324 0.000031827 0.000317026 4 6 0.000466694 -0.000017799 -0.000302909 5 6 -0.001525316 -0.000026801 0.000009376 6 6 -0.001525308 0.000026931 0.000009390 7 1 -0.000077032 -0.000014964 0.000064720 8 1 -0.000077031 0.000014968 0.000064718 9 1 0.000051334 0.000002354 -0.000013819 10 1 0.000132561 0.000012057 0.000106023 11 1 0.000132560 -0.000012069 0.000106026 12 1 0.000003605 0.000017305 -0.000118582 13 1 0.000051333 -0.000002358 -0.000013820 14 1 0.000003605 -0.000017304 -0.000118579 15 1 -0.000181177 -0.000014115 -0.000061846 16 1 -0.000181177 0.000014132 -0.000061847 ------------------------------------------------------------------- Cartesian Forces: Max 0.001525316 RMS 0.000413698 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000026 at pt 39 Maximum DWI gradient std dev = 0.019574004 at pt 17 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.73366 # 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 0.690295 -1.503474 0.585311 2 6 0 1.399861 -0.724627 -0.235808 3 6 0 1.399926 0.724507 -0.235806 4 6 0 0.690429 1.503416 0.585314 5 6 0 -1.992195 -0.663319 -0.363421 6 6 0 -1.992148 0.663489 -0.363388 7 1 0 -1.537630 1.257087 -1.168035 8 1 0 -1.537719 -1.256910 -1.168097 9 1 0 0.736798 -2.598801 0.529965 10 1 0 2.055904 -1.183506 -0.997755 11 1 0 2.056010 1.183329 -0.997752 12 1 0 0.017322 1.106271 1.356642 13 1 0 0.737030 2.598738 0.529970 14 1 0 0.017224 -1.106270 1.356640 15 1 0 -2.440295 1.257039 0.444738 16 1 0 -2.440383 -1.256877 0.444677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335785 0.000000 3 C 2.478248 1.449135 0.000000 4 C 3.006890 2.478248 1.335785 0.000000 5 C 2.966767 3.395009 3.667265 3.576494 0.000000 6 C 3.576487 3.667271 3.395021 2.966772 1.326808 7 H 3.957091 3.664027 3.127607 2.845902 2.131195 8 H 2.845923 3.127597 3.664005 3.957081 1.098363 9 H 1.097709 2.130396 3.474266 4.102852 3.462893 10 H 2.115033 1.105226 2.156708 3.404435 4.130385 11 H 3.404435 2.156708 1.105226 2.115033 4.494491 12 H 2.803322 2.792758 2.143182 1.098064 3.182487 13 H 4.102852 3.474266 2.130396 1.097709 4.346013 14 H 1.098064 2.143182 2.792758 2.803322 2.681898 15 H 4.176217 4.374579 3.936245 3.143548 2.131124 16 H 3.143522 3.936220 4.374576 4.176240 1.098274 6 7 8 9 10 6 C 0.000000 7 H 1.098363 0.000000 8 H 2.131195 2.513997 0.000000 9 H 4.346005 4.787912 3.139667 0.000000 10 H 4.494501 4.347295 3.598406 2.465163 0.000000 11 H 4.130404 3.598428 4.347260 4.287044 2.366836 12 H 2.681889 2.968942 3.791712 3.863754 3.865499 13 H 3.462902 3.139638 4.787894 5.197539 4.287044 14 H 3.182471 3.791703 2.968979 1.851709 3.115342 15 H 1.098274 1.848200 3.120227 4.996867 5.315341 16 H 2.131124 3.120228 1.848200 3.450002 4.722562 11 12 13 14 15 11 H 0.000000 12 H 3.115342 0.000000 13 H 2.465163 1.851709 0.000000 14 H 3.865499 2.212541 3.863754 0.000000 15 H 4.722602 2.625677 3.450045 3.529334 0.000000 16 H 5.315332 3.529371 4.996899 2.625679 2.513916 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1097338 2.4986173 1.7753909 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.9585423387 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000438 0.000000 -0.000089 Rot= 1.000000 0.000000 0.000221 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.787453139756E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.35D-04 Max=2.72D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.80D-05 Max=1.94D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.21D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.10D-08 Max=4.91D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.11D-08 Max=6.91D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.64D-09 Max=8.80D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000421924 0.000025319 -0.000324248 2 6 0.001085164 -0.000036343 0.000316405 3 6 0.001085167 0.000036251 0.000316407 4 6 0.000421911 -0.000025355 -0.000324257 5 6 -0.001438858 -0.000033490 0.000031062 6 6 -0.001438847 0.000033612 0.000031075 7 1 -0.000069294 -0.000018798 0.000077341 8 1 -0.000069293 0.000018801 0.000077340 9 1 0.000045823 0.000002595 -0.000016040 10 1 0.000125559 0.000012829 0.000108887 11 1 0.000125557 -0.000012840 0.000108889 12 1 0.000003932 0.000017432 -0.000122299 13 1 0.000045822 -0.000002598 -0.000016040 14 1 0.000003931 -0.000017431 -0.000122297 15 1 -0.000174250 -0.000017988 -0.000071112 16 1 -0.000174249 0.000018005 -0.000071114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001438858 RMS 0.000394097 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000023 at pt 39 Maximum DWI gradient std dev = 0.023471684 at pt 17 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 6.98310 # 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 0.695327 -1.503687 0.581204 2 6 0 1.413651 -0.724642 -0.231992 3 6 0 1.413716 0.724521 -0.231990 4 6 0 0.695460 1.503628 0.581207 5 6 0 -2.010098 -0.663286 -0.362897 6 6 0 -2.010051 0.663457 -0.362865 7 1 0 -1.544189 1.257073 -1.161037 8 1 0 -1.544278 -1.256896 -1.161099 9 1 0 0.743608 -2.599000 0.527077 10 1 0 2.078868 -1.183372 -0.986064 11 1 0 2.078974 1.183193 -0.986061 12 1 0 0.012359 1.106698 1.343857 13 1 0 0.743840 2.598937 0.527082 14 1 0 0.012261 -1.106697 1.343855 15 1 0 -2.469480 1.256986 0.438947 16 1 0 -2.469568 -1.256821 0.438885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335735 0.000000 3 C 2.478362 1.449163 0.000000 4 C 3.007315 2.478362 1.335735 0.000000 5 C 2.986122 3.426800 3.696707 3.592617 0.000000 6 C 3.592610 3.696713 3.426812 2.986127 1.326743 7 H 3.958867 3.679557 3.145781 2.848198 2.131168 8 H 2.848219 3.145771 3.679535 3.958857 1.098402 9 H 1.097713 2.130343 3.474338 4.103268 3.481658 10 H 2.114974 1.105247 2.156643 3.404427 4.168749 11 H 3.404427 2.156643 1.105247 2.114974 4.529716 12 H 2.803960 2.792977 2.143164 1.098096 3.183737 13 H 4.103268 3.474338 2.130343 1.097713 4.361002 14 H 1.098096 2.143164 2.792977 2.803959 2.683199 15 H 4.202089 4.410863 3.976542 3.177722 2.131063 16 H 3.177697 3.976516 4.410860 4.202112 1.098295 6 7 8 9 10 6 C 0.000000 7 H 1.098402 0.000000 8 H 2.131168 2.513969 0.000000 9 H 4.360994 4.790934 3.144138 0.000000 10 H 4.529726 4.371834 3.628116 2.465059 0.000000 11 H 4.168768 3.628138 4.371799 4.286931 2.366565 12 H 2.683189 2.952956 3.779483 3.864460 3.865670 13 H 3.481667 3.144109 4.790917 5.197938 4.286931 14 H 3.183722 3.779475 2.952993 1.851746 3.115327 15 H 1.098295 1.848272 3.120215 5.019993 5.354761 16 H 2.131063 3.120216 1.848272 3.483349 4.766985 11 12 13 14 15 11 H 0.000000 12 H 3.115327 0.000000 13 H 2.465059 1.851746 0.000000 14 H 3.865670 2.213394 3.864460 0.000000 15 H 4.767025 2.645935 3.483393 3.544699 0.000000 16 H 5.354753 3.544737 5.020024 2.645937 2.513807 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1200996 2.4617806 1.7546093 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.7554276264 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000442 0.000000 -0.000091 Rot= 1.000000 0.000000 0.000234 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.785307139577E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.77D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.34D-04 Max=2.73D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.26D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.09D-08 Max=4.90D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.90D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.63D-09 Max=8.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000382229 0.000032391 -0.000343657 2 6 0.001042116 -0.000040662 0.000315586 3 6 0.001042117 0.000040573 0.000315588 4 6 0.000382215 -0.000032424 -0.000343666 5 6 -0.001358610 -0.000042080 0.000050904 6 6 -0.001358595 0.000042196 0.000050918 7 1 -0.000062943 -0.000023758 0.000092433 8 1 -0.000062942 0.000023759 0.000092432 9 1 0.000040949 0.000002835 -0.000018004 10 1 0.000118522 0.000013586 0.000111521 11 1 0.000118521 -0.000013597 0.000111523 12 1 0.000004693 0.000017579 -0.000125685 13 1 0.000040948 -0.000002838 -0.000018005 14 1 0.000004693 -0.000017578 -0.000125683 15 1 -0.000166957 -0.000022968 -0.000083102 16 1 -0.000166956 0.000022986 -0.000083103 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358610 RMS 0.000376157 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000045 at pt 37 Maximum DWI gradient std dev = 0.028378926 at pt 17 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 7.23253 # 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 0.700020 -1.503879 0.576727 2 6 0 1.427465 -0.724655 -0.228072 3 6 0 1.427529 0.724533 -0.228070 4 6 0 0.700154 1.503820 0.576730 5 6 0 -2.027682 -0.663256 -0.362100 6 6 0 -2.027635 0.663429 -0.362068 7 1 0 -1.549087 1.257054 -1.152759 8 1 0 -1.549176 -1.256876 -1.152821 9 1 0 0.749958 -2.599180 0.523789 10 1 0 2.102068 -1.183249 -0.973872 11 1 0 2.102174 1.183068 -0.973869 12 1 0 0.006944 1.107091 1.330359 13 1 0 0.750190 2.599116 0.523793 14 1 0 0.006846 -1.107090 1.330358 15 1 0 -2.499712 1.256943 0.432409 16 1 0 -2.499800 -1.256776 0.432347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335690 0.000000 3 C 2.478465 1.449188 0.000000 4 C 3.007699 2.478465 1.335690 0.000000 5 C 3.004730 3.458291 3.725911 3.608145 0.000000 6 C 3.608139 3.725916 3.458302 3.004735 1.326685 7 H 3.958833 3.693519 3.162100 2.848001 2.131146 8 H 2.848023 3.162090 3.693497 3.958822 1.098449 9 H 1.097716 2.130294 3.474401 4.103644 3.499698 10 H 2.114923 1.105267 2.156584 3.404419 4.207076 11 H 3.404419 2.156584 1.105267 2.114923 4.564962 12 H 2.804546 2.793185 2.143156 1.098131 3.184062 13 H 4.103644 3.474401 2.130294 1.097716 4.375438 14 H 1.098131 2.143156 2.793185 2.804546 2.683413 15 H 4.228623 4.448110 4.017825 3.212619 2.131014 16 H 3.212594 4.017800 4.448107 4.228646 1.098321 6 7 8 9 10 6 C 0.000000 7 H 1.098449 0.000000 8 H 2.131146 2.513930 0.000000 9 H 4.375430 4.792386 3.146239 0.000000 10 H 4.564972 4.395226 3.656368 2.464964 0.000000 11 H 4.207095 3.656389 4.395191 4.286824 2.366317 12 H 2.683404 2.934211 3.765107 3.865109 3.865835 13 H 3.499707 3.146209 4.792368 5.198296 4.286824 14 H 3.184047 3.765099 2.934249 1.851784 3.115321 15 H 1.098321 1.848362 3.120217 5.043649 5.395233 16 H 2.131014 3.120217 1.848362 3.517292 4.812489 11 12 13 14 15 11 H 0.000000 12 H 3.115321 0.000000 13 H 2.464964 1.851784 0.000000 14 H 3.865835 2.214181 3.865109 0.000000 15 H 4.812528 2.666851 3.517334 3.560589 0.000000 16 H 5.395224 3.560626 5.043680 2.666853 2.513719 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1313103 2.4264244 1.7343981 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.5608582605 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000445 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000247 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.783243479902E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.97D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.07D-08 Max=4.89D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.89D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.62D-09 Max=8.66D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000346916 0.000038992 -0.000361459 2 6 0.001000201 -0.000044838 0.000314557 3 6 0.001000202 0.000044753 0.000314558 4 6 0.000346902 -0.000039022 -0.000361467 5 6 -0.001283836 -0.000053077 0.000069248 6 6 -0.001283817 0.000053187 0.000069259 7 1 -0.000058409 -0.000030135 0.000110555 8 1 -0.000058408 0.000030134 0.000110554 9 1 0.000036601 0.000003066 -0.000019778 10 1 0.000111502 0.000014311 0.000113887 11 1 0.000111500 -0.000014321 0.000113889 12 1 0.000005800 0.000017711 -0.000128677 13 1 0.000036600 -0.000003069 -0.000019779 14 1 0.000005799 -0.000017711 -0.000128675 15 1 -0.000158777 -0.000029340 -0.000098335 16 1 -0.000158777 0.000029359 -0.000098337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001283836 RMS 0.000359759 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000058 at pt 39 Maximum DWI gradient std dev = 0.034626056 at pt 17 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.48197 # 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 0.704386 -1.504053 0.571892 2 6 0 1.441257 -0.724667 -0.224059 3 6 0 1.441321 0.724544 -0.224058 4 6 0 0.704519 1.503993 0.571894 5 6 0 -2.044915 -0.663230 -0.361033 6 6 0 -2.044868 0.663405 -0.361000 7 1 0 -1.552153 1.257027 -1.143023 8 1 0 -1.552242 -1.256849 -1.143085 9 1 0 0.755863 -2.599341 0.520113 10 1 0 2.125413 -1.183136 -0.961210 11 1 0 2.125519 1.182953 -0.961207 12 1 0 0.001127 1.107451 1.316182 13 1 0 0.756094 2.599277 0.520117 14 1 0 0.001029 -1.107449 1.316181 15 1 0 -2.531088 1.256911 0.424948 16 1 0 -2.531176 -1.256741 0.424886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335649 0.000000 3 C 2.478558 1.449211 0.000000 4 C 3.008046 2.478558 1.335649 0.000000 5 C 3.022579 3.489402 3.754799 3.623064 0.000000 6 C 3.623058 3.754805 3.489413 3.022583 1.326635 7 H 3.956824 3.705686 3.176306 2.845084 2.131129 8 H 2.845106 3.176297 3.705665 3.956814 1.098506 9 H 1.097719 2.130248 3.474457 4.103982 3.517001 10 H 2.114877 1.105285 2.156529 3.404411 4.245250 11 H 3.404411 2.156529 1.105285 2.114877 4.600121 12 H 2.805084 2.793381 2.143156 1.098167 3.183496 13 H 4.103982 3.474457 2.130248 1.097719 4.389308 14 H 1.098167 2.143156 2.793381 2.805083 2.682585 15 H 4.255913 4.486355 4.060130 3.248352 2.130979 16 H 3.248328 4.060106 4.486352 4.255936 1.098351 6 7 8 9 10 6 C 0.000000 7 H 1.098506 0.000000 8 H 2.131129 2.513876 0.000000 9 H 4.389300 4.792132 3.145769 0.000000 10 H 4.600131 4.417232 3.682887 2.464877 0.000000 11 H 4.245268 3.682908 4.417198 4.286725 2.366090 12 H 2.682575 2.912515 3.748449 3.865703 3.865993 13 H 3.517009 3.145739 4.792115 5.198617 4.286725 14 H 3.183481 3.748441 2.912553 1.851820 3.115324 15 H 1.098351 1.848472 3.120233 5.067916 5.436751 16 H 2.130979 3.120234 1.848472 3.551939 4.859064 11 12 13 14 15 11 H 0.000000 12 H 3.115324 0.000000 13 H 2.464877 1.851820 0.000000 14 H 3.865993 2.214901 3.865703 0.000000 15 H 4.859103 2.688633 3.551980 3.577165 0.000000 16 H 5.436743 3.577202 5.067947 2.688635 2.513652 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1433739 2.3925481 1.7147759 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.3751976064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000445 0.000000 -0.000094 Rot= 1.000000 0.000000 0.000261 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.781253046325E-01 A.U. after 10 cycles NFock= 9 Conv=0.70D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.33D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.79D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.89D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.34D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.06D-08 Max=4.87D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.10D-08 Max=6.88D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.59D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315623 0.000045069 -0.000377700 2 6 0.000959433 -0.000048778 0.000313223 3 6 0.000959431 0.000048696 0.000313221 4 6 0.000315610 -0.000045097 -0.000377706 5 6 -0.001214132 -0.000067028 0.000086229 6 6 -0.001214110 0.000067132 0.000086239 7 1 -0.000056286 -0.000038243 0.000132242 8 1 -0.000056284 0.000038241 0.000132241 9 1 0.000032710 0.000003276 -0.000021405 10 1 0.000104559 0.000014974 0.000115890 11 1 0.000104557 -0.000014983 0.000115890 12 1 0.000007168 0.000017786 -0.000131132 13 1 0.000032709 -0.000003278 -0.000021406 14 1 0.000007167 -0.000017786 -0.000131132 15 1 -0.000149079 -0.000037418 -0.000117346 16 1 -0.000149078 0.000037438 -0.000117347 ------------------------------------------------------------------- Cartesian Forces: Max 0.001214132 RMS 0.000344875 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000074 at pt 39 Maximum DWI gradient std dev = 0.042572135 at pt 17 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.73140 # 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 0.708436 -1.504208 0.566716 2 6 0 1.454977 -0.724678 -0.219968 3 6 0 1.455041 0.724554 -0.219967 4 6 0 0.708570 1.504148 0.566719 5 6 0 -2.061763 -0.663207 -0.359699 6 6 0 -2.061716 0.663383 -0.359666 7 1 0 -1.553234 1.256991 -1.131640 8 1 0 -1.553324 -1.256813 -1.131703 9 1 0 0.761334 -2.599484 0.516063 10 1 0 2.148797 -1.183035 -0.948126 11 1 0 2.148903 1.182850 -0.948124 12 1 0 -0.005022 1.107778 1.301383 13 1 0 0.761565 2.599419 0.516068 14 1 0 -0.005120 -1.107776 1.301381 15 1 0 -2.563685 1.256890 0.416368 16 1 0 -2.563775 -1.256717 0.416306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335612 0.000000 3 C 2.478642 1.449232 0.000000 4 C 3.008356 2.478642 1.335612 0.000000 5 C 3.039660 3.520052 3.783295 3.637365 0.000000 6 C 3.637359 3.783300 3.520062 3.039664 1.326591 7 H 3.952694 3.715843 3.188159 2.839236 2.131117 8 H 2.839258 3.188150 3.715822 3.952683 1.098576 9 H 1.097722 2.130206 3.474506 4.104283 3.533554 10 H 2.114838 1.105302 2.156480 3.404403 4.283140 11 H 3.404403 2.156480 1.105302 2.114838 4.635071 12 H 2.805571 2.793564 2.143164 1.098205 3.182101 13 H 4.104283 3.474506 2.130205 1.097722 4.402600 14 H 1.098205 2.143163 2.793564 2.805571 2.680786 15 H 4.284046 4.525614 4.103470 3.285026 2.130958 16 H 3.285002 4.103446 4.525611 4.284068 1.098387 6 7 8 9 10 6 C 0.000000 7 H 1.098576 0.000000 8 H 2.131117 2.513805 0.000000 9 H 4.402592 4.790047 3.142537 0.000000 10 H 4.635080 4.437616 3.707404 2.464798 0.000000 11 H 4.283158 3.707424 4.437582 4.286634 2.365884 12 H 2.680776 2.887702 3.729401 3.866241 3.866142 13 H 3.533562 3.142507 4.790030 5.198903 4.286634 14 H 3.182086 3.729393 2.887740 1.851856 3.115334 15 H 1.098387 1.848605 3.120266 5.092869 5.479286 16 H 2.130958 3.120266 1.848605 3.587384 4.906673 11 12 13 14 15 11 H 0.000000 12 H 3.115334 0.000000 13 H 2.464798 1.851856 0.000000 14 H 3.866142 2.215554 3.866241 0.000000 15 H 4.906711 2.711502 3.587425 3.594600 0.000000 16 H 5.479278 3.594637 5.092900 2.711504 2.513607 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1562886 2.3601489 1.6957611 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.1987889017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000444 0.000000 -0.000094 Rot= 1.000000 0.000000 0.000275 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.779326963510E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.88D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=1.99D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.88D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 42 RMS=8.06D-08 Max=4.86D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.86D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.61D-09 Max=8.51D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000288292 0.000050485 -0.000392107 2 6 0.000919801 -0.000052334 0.000311378 3 6 0.000919800 0.000052256 0.000311376 4 6 0.000288278 -0.000050510 -0.000392113 5 6 -0.001149379 -0.000084455 0.000101775 6 6 -0.001149356 0.000084554 0.000101785 7 1 -0.000057335 -0.000048381 0.000157883 8 1 -0.000057333 0.000048378 0.000157883 9 1 0.000029246 0.000003452 -0.000022900 10 1 0.000097773 0.000015531 0.000117360 11 1 0.000097770 -0.000015539 0.000117359 12 1 0.000008710 0.000017744 -0.000132814 13 1 0.000029244 -0.000003454 -0.000022901 14 1 0.000008709 -0.000017746 -0.000132815 15 1 -0.000137112 -0.000047503 -0.000140573 16 1 -0.000137110 0.000047523 -0.000140574 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149379 RMS 0.000331540 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000096 at pt 41 Maximum DWI gradient std dev = 0.052531978 at pt 17 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 7.98083 # 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 0.712195 -1.504345 0.561230 2 6 0 1.468571 -0.724689 -0.215817 3 6 0 1.468635 0.724563 -0.215816 4 6 0 0.712328 1.504285 0.561233 5 6 0 -2.078202 -0.663187 -0.358113 6 6 0 -2.078154 0.663365 -0.358080 7 1 0 -1.552227 1.256945 -1.118419 8 1 0 -1.552317 -1.256768 -1.118481 9 1 0 0.766391 -2.599610 0.511661 10 1 0 2.172098 -1.182943 -0.934689 11 1 0 2.172204 1.182756 -0.934687 12 1 0 -0.011408 1.108071 1.286049 13 1 0 0.766621 2.599545 0.511665 14 1 0 -0.011506 -1.108068 1.286048 15 1 0 -2.597551 1.256881 0.406454 16 1 0 -2.597640 -1.256705 0.406391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335580 0.000000 3 C 2.478717 1.449252 0.000000 4 C 3.008630 2.478717 1.335580 0.000000 5 C 3.055986 3.550159 3.811319 3.651053 0.000000 6 C 3.651047 3.811324 3.550169 3.055990 1.326552 7 H 3.946334 3.723813 3.197457 2.830303 2.131108 8 H 2.830325 3.197448 3.723793 3.946323 1.098659 9 H 1.097724 2.130167 3.474549 4.104550 3.549359 10 H 2.114804 1.105316 2.156436 3.404395 4.320606 11 H 3.404395 2.156436 1.105316 2.114804 4.669678 12 H 2.806008 2.793734 2.143177 1.098243 3.179978 13 H 4.104550 3.474549 2.130167 1.097724 4.415309 14 H 1.098243 2.143177 2.793734 2.806008 2.678137 15 H 4.313089 4.565872 4.147825 3.322719 2.130950 16 H 3.322696 4.147802 4.565869 4.313111 1.098429 6 7 8 9 10 6 C 0.000000 7 H 1.098659 0.000000 8 H 2.131108 2.513713 0.000000 9 H 4.415302 4.786038 3.136399 0.000000 10 H 4.669687 4.456165 3.729678 2.464728 0.000000 11 H 4.320623 3.729698 4.456132 4.286551 2.365699 12 H 2.678127 2.859677 3.707915 3.866723 3.866281 13 H 3.549366 3.136368 4.786021 5.199155 4.286551 14 H 3.179963 3.707906 2.859715 1.851890 3.115350 15 H 1.098429 1.848766 3.120316 5.118564 5.522767 16 H 2.130950 3.120316 1.848766 3.623697 4.955234 11 12 13 14 15 11 H 0.000000 12 H 3.115350 0.000000 13 H 2.464728 1.851890 0.000000 14 H 3.866281 2.216139 3.866723 0.000000 15 H 4.955271 2.735684 3.623737 3.613073 0.000000 16 H 5.522759 3.613109 5.118594 2.735686 2.513586 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1700317 2.3292097 1.6773672 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 134.0318572858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000440 0.000000 -0.000093 Rot= 1.000000 0.000000 0.000289 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.777456693172E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.32D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.87D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.42D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.85D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.85D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.60D-09 Max=8.44D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000265164 0.000055021 -0.000404037 2 6 0.000881271 -0.000055289 0.000308689 3 6 0.000881267 0.000055214 0.000308686 4 6 0.000265151 -0.000055045 -0.000404039 5 6 -0.001089724 -0.000105709 0.000115587 6 6 -0.001089701 0.000105803 0.000115596 7 1 -0.000062423 -0.000060744 0.000187514 8 1 -0.000062420 0.000060739 0.000187515 9 1 0.000026203 0.000003577 -0.000024253 10 1 0.000091241 0.000015919 0.000118053 11 1 0.000091238 -0.000015926 0.000118051 12 1 0.000010333 0.000017512 -0.000133385 13 1 0.000026202 -0.000003579 -0.000024254 14 1 0.000010332 -0.000017513 -0.000133387 15 1 -0.000122068 -0.000059804 -0.000168168 16 1 -0.000122065 0.000059825 -0.000168168 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089724 RMS 0.000319837 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000125 at pt 43 Maximum DWI gradient std dev = 0.064679943 at pt 12 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.23025 # 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 0.715698 -1.504465 0.555481 2 6 0 1.481986 -0.724699 -0.211630 3 6 0 1.482050 0.724572 -0.211629 4 6 0 0.715831 1.504405 0.555483 5 6 0 -2.094217 -0.663170 -0.356298 6 6 0 -2.094169 0.663348 -0.356265 7 1 0 -1.549111 1.256885 -1.103188 8 1 0 -1.549202 -1.256709 -1.103251 9 1 0 0.771061 -2.599720 0.506938 10 1 0 2.195176 -1.182862 -0.920995 11 1 0 2.195282 1.182673 -0.920993 12 1 0 -0.017901 1.108329 1.270314 13 1 0 0.771291 2.599654 0.506942 14 1 0 -0.017999 -1.108326 1.270313 15 1 0 -2.632679 1.256885 0.394984 16 1 0 -2.632769 -1.256705 0.394921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335550 0.000000 3 C 2.478782 1.449271 0.000000 4 C 3.008870 2.478782 1.335550 0.000000 5 C 3.071603 3.579657 3.838808 3.664164 0.000000 6 C 3.664158 3.838813 3.579667 3.071606 1.326518 7 H 3.937715 3.729491 3.204087 2.818230 2.131102 8 H 2.818252 3.204079 3.729471 3.937705 1.098758 9 H 1.097727 2.130131 3.474588 4.104783 3.564438 10 H 2.114773 1.105329 2.156398 3.404387 4.357506 11 H 3.404387 2.156398 1.105329 2.114773 4.703808 12 H 2.806394 2.793889 2.143194 1.098282 3.177288 13 H 4.104783 3.474588 2.130131 1.097727 4.427453 14 H 1.098282 2.143194 2.793889 2.806394 2.674828 15 H 4.343091 4.607073 4.193129 3.361480 2.130956 16 H 3.361457 4.193107 4.607071 4.343113 1.098478 6 7 8 9 10 6 C 0.000000 7 H 1.098758 0.000000 8 H 2.131102 2.513594 0.000000 9 H 4.427446 4.780074 3.127300 0.000000 10 H 4.703818 4.472723 3.749538 2.464667 0.000000 11 H 4.357523 3.749557 4.472690 4.286477 2.365535 12 H 2.674819 2.828460 3.684033 3.867148 3.866407 13 H 3.564446 3.127270 4.780057 5.199374 4.286477 14 H 3.177273 3.684024 2.828498 1.851921 3.115370 15 H 1.098478 1.848956 3.120382 5.145034 5.567077 16 H 2.130956 3.120382 1.848956 3.660914 5.004612 11 12 13 14 15 11 H 0.000000 12 H 3.115370 0.000000 13 H 2.464667 1.851921 0.000000 14 H 3.866407 2.216655 3.867148 0.000000 15 H 5.004648 2.761401 3.660953 3.632763 0.000000 16 H 5.567070 3.632799 5.145064 2.761403 2.513590 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1845498 2.2996840 1.6595957 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.8743711305 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000435 0.000000 -0.000092 Rot= 1.000000 0.000000 0.000302 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.775634441355E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.76D-03 Max=1.89D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.75D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.78D-05 Max=2.01D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.86D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.46D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.83D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.84D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.36D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000246747 0.000058399 -0.000412433 2 6 0.000843775 -0.000057371 0.000304690 3 6 0.000843770 0.000057298 0.000304684 4 6 0.000246734 -0.000058421 -0.000412433 5 6 -0.001035578 -0.000130770 0.000127118 6 6 -0.001035553 0.000130859 0.000127125 7 1 -0.000072405 -0.000075303 0.000220555 8 1 -0.000072400 0.000075297 0.000220557 9 1 0.000023614 0.000003633 -0.000025419 10 1 0.000085075 0.000016066 0.000117654 11 1 0.000085072 -0.000016072 0.000117650 12 1 0.000011943 0.000017005 -0.000132423 13 1 0.000023612 -0.000003635 -0.000025420 14 1 0.000011942 -0.000017007 -0.000132428 15 1 -0.000103177 -0.000074325 -0.000199739 16 1 -0.000103172 0.000074348 -0.000199738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001035578 RMS 0.000309858 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000171 at pt 15 Maximum DWI gradient std dev = 0.079512963 at pt 143 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 8.47968 # 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 0.719006 -1.504568 0.549533 2 6 0 1.495173 -0.724709 -0.207436 3 6 0 1.495237 0.724580 -0.207435 4 6 0 0.719139 1.504507 0.549536 5 6 0 -2.109822 -0.663154 -0.354293 6 6 0 -2.109774 0.663334 -0.354260 7 1 0 -1.543989 1.256810 -1.085829 8 1 0 -1.544079 -1.256634 -1.085891 9 1 0 0.775391 -2.599814 0.501941 10 1 0 2.217881 -1.182791 -0.907170 11 1 0 2.217986 1.182600 -0.907168 12 1 0 -0.024332 1.108551 1.254358 13 1 0 0.775620 2.599749 0.501945 14 1 0 -0.024430 -1.108547 1.254356 15 1 0 -2.668998 1.256901 0.381754 16 1 0 -2.669089 -1.256718 0.381691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335522 0.000000 3 C 2.478838 1.449289 0.000000 4 C 3.009075 2.478838 1.335522 0.000000 5 C 3.086608 3.608510 3.865724 3.676776 0.000000 6 C 3.676770 3.865729 3.608520 3.086611 1.326488 7 H 3.926928 3.732893 3.208074 2.803126 2.131097 8 H 2.803148 3.208065 3.732873 3.926918 1.098872 9 H 1.097729 2.130100 3.474621 4.104983 3.578860 10 H 2.114746 1.105339 2.156365 3.404378 4.393713 11 H 3.404378 2.156365 1.105339 2.114746 4.737341 12 H 2.806728 2.794025 2.143213 1.098319 3.174266 13 H 4.104983 3.474621 2.130100 1.097729 4.439083 14 H 1.098319 2.143213 2.794025 2.806727 2.671139 15 H 4.374064 4.649113 4.239265 3.401314 2.130975 16 H 3.401292 4.239243 4.649110 4.374086 1.098531 6 7 8 9 10 6 C 0.000000 7 H 1.098872 0.000000 8 H 2.131097 2.513444 0.000000 9 H 4.439075 4.772220 3.115331 0.000000 10 H 4.737350 4.487230 3.766927 2.464615 0.000000 11 H 4.393729 3.766945 4.487197 4.286412 2.365391 12 H 2.671130 2.794246 3.657936 3.867513 3.866519 13 H 3.578867 3.115300 4.772203 5.199563 4.286412 14 H 3.174250 3.657927 2.794283 1.851950 3.115392 15 H 1.098531 1.849174 3.120463 5.172283 5.612042 16 H 2.130975 3.120463 1.849174 3.699028 5.054612 11 12 13 14 15 11 H 0.000000 12 H 3.115392 0.000000 13 H 2.464615 1.851950 0.000000 14 H 3.866519 2.217098 3.867513 0.000000 15 H 5.054647 2.788854 3.699065 3.653836 0.000000 16 H 5.612034 3.653872 5.172313 2.788856 2.513619 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.1997471 2.2714757 1.6424266 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.7258656967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000428 0.000000 -0.000091 Rot= 1.000000 0.000000 0.000313 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.773853916529E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.85D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.49D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.82D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.82D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.59D-09 Max=8.28D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000233782 0.000060322 -0.000415833 2 6 0.000807207 -0.000058288 0.000298798 3 6 0.000807201 0.000058218 0.000298793 4 6 0.000233771 -0.000060342 -0.000415830 5 6 -0.000987569 -0.000158970 0.000135566 6 6 -0.000987544 0.000159054 0.000135570 7 1 -0.000087867 -0.000091633 0.000255471 8 1 -0.000087861 0.000091626 0.000255475 9 1 0.000021536 0.000003605 -0.000026318 10 1 0.000079376 0.000015898 0.000115815 11 1 0.000079375 -0.000015902 0.000115810 12 1 0.000013475 0.000016151 -0.000129479 13 1 0.000021535 -0.000003606 -0.000026318 14 1 0.000013475 -0.000016154 -0.000129485 15 1 -0.000079948 -0.000090725 -0.000234019 16 1 -0.000079943 0.000090748 -0.000234016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987569 RMS 0.000301628 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000213 at pt 45 Maximum DWI gradient std dev = 0.097606411 at pt 142 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.72910 # 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 0.722204 -1.504654 0.543475 2 6 0 1.508096 -0.724718 -0.203267 3 6 0 1.508160 0.724589 -0.203266 4 6 0 0.722337 1.504593 0.543478 5 6 0 -2.125068 -0.663140 -0.352153 6 6 0 -2.125020 0.663321 -0.352120 7 1 0 -1.537124 1.256717 -1.066306 8 1 0 -1.537215 -1.256542 -1.066368 9 1 0 0.779452 -2.599893 0.496735 10 1 0 2.240062 -1.182731 -0.893368 11 1 0 2.240166 1.182538 -0.893367 12 1 0 -0.030491 1.108734 1.238408 13 1 0 0.779682 2.599827 0.496739 14 1 0 -0.030590 -1.108730 1.238406 15 1 0 -2.706360 1.256931 0.366603 16 1 0 -2.706451 -1.256743 0.366540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335496 0.000000 3 C 2.478885 1.449307 0.000000 4 C 3.009246 2.478885 1.335496 0.000000 5 C 3.101170 3.636735 3.892082 3.689029 0.000000 6 C 3.689023 3.892087 3.636744 3.101173 1.326461 7 H 3.914221 3.734205 3.209634 2.785320 2.131089 8 H 2.785342 3.209626 3.734185 3.914211 1.099000 9 H 1.097730 2.130072 3.474651 4.105150 3.592752 10 H 2.114721 1.105346 2.156337 3.404368 4.429136 11 H 3.404368 2.156337 1.105346 2.114721 4.770189 12 H 2.807005 2.794141 2.143231 1.098354 3.171226 13 H 4.105150 3.474651 2.130072 1.097730 4.450297 14 H 1.098354 2.143231 2.794141 2.807005 2.667446 15 H 4.405983 4.691836 4.286060 3.442177 2.131005 16 H 3.442156 4.286039 4.691833 4.406004 1.098586 6 7 8 9 10 6 C 0.000000 7 H 1.099000 0.000000 8 H 2.131089 2.513259 0.000000 9 H 4.450290 4.762674 3.100779 0.000000 10 H 4.770199 4.499772 3.781957 2.464573 0.000000 11 H 4.429151 3.781974 4.499739 4.286357 2.365268 12 H 2.667438 2.757453 3.629978 3.867817 3.866613 13 H 3.592758 3.100749 4.762657 5.199721 4.286357 14 H 3.171210 3.629969 2.757490 1.851975 3.115412 15 H 1.098586 1.849416 3.120553 5.200280 5.657434 16 H 2.131005 3.120553 1.849416 3.737984 5.104981 11 12 13 14 15 11 H 0.000000 12 H 3.115413 0.000000 13 H 2.464572 1.851975 0.000000 14 H 3.866613 2.217464 3.867817 0.000000 15 H 5.105015 2.818205 3.738020 3.676430 0.000000 16 H 5.657427 3.676465 5.200309 2.818206 2.513674 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2154770 2.2444202 1.6258082 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.5852558396 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000421 0.000000 -0.000089 Rot= 1.000000 0.000000 0.000321 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.772111381976E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.90D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.31D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.77D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.83D-07 Max=3.52D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.07D-08 Max=4.81D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.09D-08 Max=6.80D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.58D-09 Max=8.20D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227131 0.000060541 -0.000412474 2 6 0.000771420 -0.000057784 0.000290386 3 6 0.000771412 0.000057717 0.000290376 4 6 0.000227124 -0.000060559 -0.000412465 5 6 -0.000946471 -0.000188749 0.000139926 6 6 -0.000946448 0.000188829 0.000139928 7 1 -0.000108798 -0.000108777 0.000289582 8 1 -0.000108792 0.000108770 0.000289589 9 1 0.000020050 0.000003483 -0.000026822 10 1 0.000074212 0.000015358 0.000112212 11 1 0.000074209 -0.000015362 0.000112205 12 1 0.000014908 0.000014902 -0.000124165 13 1 0.000020048 -0.000003484 -0.000026823 14 1 0.000014907 -0.000014905 -0.000124172 15 1 -0.000052459 -0.000108151 -0.000268645 16 1 -0.000052453 0.000108172 -0.000268639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946471 RMS 0.000295000 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000273 at pt 47 Maximum DWI gradient std dev = 0.118873167 at pt 48 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 8.97853 # 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 0.725408 -1.504722 0.537415 2 6 0 1.520740 -0.724728 -0.199157 3 6 0 1.520804 0.724598 -0.199156 4 6 0 0.725541 1.504661 0.537418 5 6 0 -2.140056 -0.663126 -0.349955 6 6 0 -2.140008 0.663309 -0.349922 7 1 0 -1.528969 1.256605 -1.044710 8 1 0 -1.529060 -1.256432 -1.044772 9 1 0 0.783350 -2.599957 0.491405 10 1 0 2.261584 -1.182681 -0.879765 11 1 0 2.261687 1.182486 -0.879764 12 1 0 -0.036136 1.108877 1.222733 13 1 0 0.783578 2.599891 0.491409 14 1 0 -0.036235 -1.108872 1.222729 15 1 0 -2.744530 1.256973 0.349452 16 1 0 -2.744621 -1.256781 0.349390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335471 0.000000 3 C 2.478923 1.449326 0.000000 4 C 3.009383 2.478923 1.335471 0.000000 5 C 3.115540 3.664418 3.917960 3.701131 0.000000 6 C 3.701126 3.917965 3.664427 3.115544 1.326435 7 H 3.900033 3.733813 3.209222 2.765406 2.131075 8 H 2.765427 3.209214 3.733794 3.900023 1.099135 9 H 1.097732 2.130048 3.474677 4.105283 3.606314 10 H 2.114698 1.105349 2.156315 3.404356 4.463750 11 H 3.404356 2.156315 1.105349 2.114698 4.802325 12 H 2.807225 2.794234 2.143245 1.098386 3.168568 13 H 4.105283 3.474677 2.130048 1.097732 4.461257 14 H 1.098386 2.143245 2.794234 2.807224 2.664223 15 H 4.438779 4.735044 4.333297 3.483974 2.131042 16 H 3.483953 4.333277 4.735041 4.438799 1.098639 6 7 8 9 10 6 C 0.000000 7 H 1.099135 0.000000 8 H 2.131075 2.513037 0.000000 9 H 4.461250 4.751793 3.084175 0.000000 10 H 4.802335 4.510611 3.794951 2.464540 0.000000 11 H 4.463765 3.794967 4.510578 4.286312 2.365167 12 H 2.664217 2.718763 3.600707 3.868055 3.866685 13 H 3.606320 3.084146 4.751776 5.199848 4.286312 14 H 3.168551 3.600696 2.718798 1.851996 3.115430 15 H 1.098639 1.849669 3.120646 5.228957 5.702987 16 H 2.131042 3.120646 1.849669 3.777681 5.155425 11 12 13 14 15 11 H 0.000000 12 H 3.115430 0.000000 13 H 2.464540 1.851996 0.000000 14 H 3.866685 2.217750 3.868055 0.000000 15 H 5.155457 2.849553 3.777715 3.700635 0.000000 16 H 5.702979 3.700670 5.228985 2.849554 2.513754 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2315391 2.2182709 1.6096495 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4506872318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000414 0.000000 -0.000087 Rot= 1.000000 0.000000 0.000326 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.770406736867E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.83D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.54D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.06D-08 Max=4.80D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.78D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.57D-09 Max=8.12D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227535 0.000058942 -0.000400555 2 6 0.000736246 -0.000055699 0.000278864 3 6 0.000736235 0.000055633 0.000278851 4 6 0.000227532 -0.000058959 -0.000400540 5 6 -0.000913004 -0.000217563 0.000139115 6 6 -0.000912982 0.000217639 0.000139114 7 1 -0.000134185 -0.000125193 0.000319142 8 1 -0.000134177 0.000125188 0.000319152 9 1 0.000019235 0.000003272 -0.000026779 10 1 0.000069585 0.000014424 0.000106621 11 1 0.000069584 -0.000014426 0.000106611 12 1 0.000016276 0.000013267 -0.000116275 13 1 0.000019233 -0.000003273 -0.000026780 14 1 0.000016278 -0.000013271 -0.000116286 15 1 -0.000021698 -0.000125184 -0.000300131 16 1 -0.000021690 0.000125204 -0.000300124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913004 RMS 0.000289546 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000357 at pt 15 Maximum DWI gradient std dev = 0.138390259 at pt 140 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.22797 # 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 0.728761 -1.504772 0.531478 2 6 0 1.533117 -0.724738 -0.195140 3 6 0 1.533180 0.724607 -0.195140 4 6 0 0.728894 1.504711 0.531481 5 6 0 -2.154937 -0.663114 -0.347788 6 6 0 -2.154889 0.663298 -0.347756 7 1 0 -1.520155 1.256476 -1.021289 8 1 0 -1.520246 -1.256306 -1.021350 9 1 0 0.787219 -2.600005 0.486059 10 1 0 2.282341 -1.182642 -0.866547 11 1 0 2.282442 1.182446 -0.866548 12 1 0 -0.041004 1.108977 1.207621 13 1 0 0.787448 2.599939 0.486063 14 1 0 -0.041104 -1.108972 1.207617 15 1 0 -2.783204 1.257024 0.330341 16 1 0 -2.783295 -1.256827 0.330280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335446 0.000000 3 C 2.478950 1.449345 0.000000 4 C 3.009483 2.478950 1.335446 0.000000 5 C 3.130050 3.691727 3.943512 3.713362 0.000000 6 C 3.713357 3.943517 3.691735 3.130054 1.326411 7 H 3.884997 3.732318 3.207532 2.744255 2.131051 8 H 2.744275 3.207524 3.732298 3.884987 1.099270 9 H 1.097732 2.130029 3.474699 4.105382 3.619826 10 H 2.114676 1.105350 2.156300 3.404342 4.497606 11 H 3.404342 2.156300 1.105350 2.114676 4.833792 12 H 2.807381 2.794299 2.143253 1.098414 3.166752 13 H 4.105382 3.474699 2.130029 1.097732 4.472186 14 H 1.098414 2.143253 2.794299 2.807381 2.662023 15 H 4.472345 4.778508 4.380727 3.526562 2.131081 16 H 3.526542 4.380708 4.778505 4.472365 1.098683 6 7 8 9 10 6 C 0.000000 7 H 1.099271 0.000000 8 H 2.131051 2.512782 0.000000 9 H 4.472180 4.740097 3.066302 0.000000 10 H 4.833802 4.520200 3.806449 2.464518 0.000000 11 H 4.497619 3.806464 4.520167 4.286278 2.365088 12 H 2.662018 2.679120 3.570859 3.868224 3.866733 13 H 3.619832 3.066273 4.740081 5.199944 4.286278 14 H 3.166735 3.570848 2.679153 1.852011 3.115442 15 H 1.098683 1.849918 3.120730 5.258217 5.748413 16 H 2.131081 3.120730 1.849918 3.817980 5.205628 11 12 13 14 15 11 H 0.000000 12 H 3.115442 0.000000 13 H 2.464518 1.852011 0.000000 14 H 3.866733 2.217948 3.868224 0.000000 15 H 5.205658 2.882915 3.818013 3.726481 0.000000 16 H 5.748404 3.726516 5.258243 2.882914 2.513851 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2476804 2.1927022 1.5938198 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3195025310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000408 0.000000 -0.000086 Rot= 1.000000 0.000000 0.000326 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.768744085603E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.93D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.76D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.81D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.05D-08 Max=4.79D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.75D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.56D-09 Max=8.03D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000235198 0.000055586 -0.000378739 2 6 0.000701542 -0.000052018 0.000263843 3 6 0.000701531 0.000051953 0.000263826 4 6 0.000235198 -0.000055602 -0.000378717 5 6 -0.000887467 -0.000242085 0.000132235 6 6 -0.000887449 0.000242159 0.000132231 7 1 -0.000161742 -0.000138903 0.000339913 8 1 -0.000161734 0.000138900 0.000339926 9 1 0.000019152 0.000002990 -0.000026026 10 1 0.000065449 0.000013117 0.000099003 11 1 0.000065449 -0.000013119 0.000098991 12 1 0.000017646 0.000011326 -0.000105919 13 1 0.000019150 -0.000002992 -0.000026027 14 1 0.000017648 -0.000011331 -0.000105933 15 1 0.000010210 -0.000139930 -0.000324309 16 1 0.000010220 0.000139948 -0.000324298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887467 RMS 0.000284519 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000420 at pt 15 Maximum DWI gradient std dev = 0.158259623 at pt 93 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 = 0.24944 NET REACTION COORDINATE UP TO THIS POINT = 9.47741 # 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 0.732426 -1.504803 0.525801 2 6 0 1.545262 -0.724748 -0.191250 3 6 0 1.545325 0.724616 -0.191250 4 6 0 0.732559 1.504741 0.525804 5 6 0 -2.169906 -0.663101 -0.345757 6 6 0 -2.169858 0.663286 -0.345725 7 1 0 -1.511444 1.256337 -0.996458 8 1 0 -1.511536 -1.256169 -0.996519 9 1 0 0.791228 -2.600037 0.480826 10 1 0 2.302259 -1.182615 -0.853903 11 1 0 2.302360 1.182417 -0.853905 12 1 0 -0.044836 1.109030 1.193362 13 1 0 0.791456 2.599970 0.480830 14 1 0 -0.044937 -1.109025 1.193355 15 1 0 -2.822020 1.257079 0.309458 16 1 0 -2.822111 -1.256878 0.309397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335422 0.000000 3 C 2.478967 1.449364 0.000000 4 C 3.009545 2.478967 1.335422 0.000000 5 C 3.145092 3.718890 3.968950 3.726051 0.000000 6 C 3.726046 3.968956 3.718898 3.145096 1.326387 7 H 3.869900 3.730484 3.205452 2.722965 2.131016 8 H 2.722983 3.205445 3.730464 3.869890 1.099396 9 H 1.097732 2.130014 3.474718 4.105444 3.633631 10 H 2.114655 1.105349 2.156290 3.404326 4.530824 11 H 3.404326 2.156290 1.105349 2.114655 4.864700 12 H 2.807472 2.794334 2.143253 1.098437 3.166269 13 H 4.105444 3.474718 2.130014 1.097732 4.483363 14 H 1.098437 2.143253 2.794334 2.807472 2.661429 15 H 4.506537 4.821980 4.428083 3.569758 2.131115 16 H 3.569738 4.428064 4.821977 4.506556 1.098713 6 7 8 9 10 6 C 0.000000 7 H 1.099396 0.000000 8 H 2.131016 2.512506 0.000000 9 H 4.483357 4.728244 3.048155 0.000000 10 H 4.864712 4.529144 3.817169 2.464508 0.000000 11 H 4.530836 3.817183 4.529110 4.286255 2.365032 12 H 2.661427 2.639688 3.541321 3.868318 3.866754 13 H 3.633637 3.048127 4.728227 5.200006 4.286255 14 H 3.166250 3.541308 2.639718 1.852022 3.115447 15 H 1.098713 1.850142 3.120795 5.287936 5.793423 16 H 2.131115 3.120795 1.850142 3.858715 5.255278 11 12 13 14 15 11 H 0.000000 12 H 3.115447 0.000000 13 H 2.464508 1.852022 0.000000 14 H 3.866754 2.218055 3.868318 0.000000 15 H 5.255307 2.918211 3.858748 3.753919 0.000000 16 H 5.793413 3.753954 5.287961 2.918208 2.513957 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2636056 2.1673380 1.5781615 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1884155317 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000405 0.000000 -0.000085 Rot= 1.000000 0.000000 0.000320 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.767131120600E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.95D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.75D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.41D-06 Max=2.80D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.55D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.04D-08 Max=4.78D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.71D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.95D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000249299 0.000050722 -0.000346813 2 6 0.000667258 -0.000046885 0.000245300 3 6 0.000667244 0.000046822 0.000245279 4 6 0.000249304 -0.000050737 -0.000346788 5 6 -0.000869242 -0.000258832 0.000118965 6 6 -0.000869228 0.000258905 0.000118961 7 1 -0.000187973 -0.000147896 0.000348279 8 1 -0.000187965 0.000147897 0.000348294 9 1 0.000019781 0.000002665 -0.000024457 10 1 0.000061736 0.000011510 0.000089572 11 1 0.000061736 -0.000011512 0.000089559 12 1 0.000019051 0.000009224 -0.000093590 13 1 0.000019779 -0.000002666 -0.000024458 14 1 0.000019052 -0.000009229 -0.000093606 15 1 0.000040080 -0.000150334 -0.000337255 16 1 0.000040089 0.000150348 -0.000337241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869242 RMS 0.000278982 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000475 at pt 13 Maximum DWI gradient std dev = 0.175506284 at pt 92 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 9.72685 # 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 0.736562 -1.504814 0.520519 2 6 0 1.557220 -0.724758 -0.187520 3 6 0 1.557282 0.724625 -0.187520 4 6 0 0.736695 1.504751 0.520523 5 6 0 -2.185163 -0.663088 -0.343965 6 6 0 -2.185115 0.663275 -0.343934 7 1 0 -1.503630 1.256197 -0.970772 8 1 0 -1.503721 -1.256031 -0.970831 9 1 0 0.795554 -2.600049 0.475853 10 1 0 2.321297 -1.182600 -0.842007 11 1 0 2.321397 1.182401 -0.842010 12 1 0 -0.047407 1.109034 1.180215 13 1 0 0.795781 2.599982 0.475856 14 1 0 -0.047510 -1.109029 1.180206 15 1 0 -2.860595 1.257132 0.287138 16 1 0 -2.860687 -1.256927 0.287078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335397 0.000000 3 C 2.478971 1.449383 0.000000 4 C 3.009565 2.478971 1.335397 0.000000 5 C 3.161061 3.746159 3.994511 3.739535 0.000000 6 C 3.739529 3.994517 3.746167 3.161066 1.326363 7 H 3.855592 3.729138 3.203941 2.702738 2.130969 8 H 2.702755 3.203933 3.729118 3.855583 1.099502 9 H 1.097732 2.130003 3.474730 4.105465 3.648094 10 H 2.114636 1.105345 2.156288 3.404307 4.563564 11 H 3.404307 2.156288 1.105345 2.114636 4.895197 12 H 2.807491 2.794337 2.143244 1.098454 3.167577 13 H 4.105465 3.474731 2.130003 1.097732 4.495082 14 H 1.098454 2.143244 2.794337 2.807491 2.662991 15 H 4.541184 4.865211 4.475099 3.613348 2.131138 16 H 3.613328 4.475080 4.865207 4.541202 1.098723 6 7 8 9 10 6 C 0.000000 7 H 1.099502 0.000000 8 H 2.130969 2.512228 0.000000 9 H 4.495077 4.716949 3.030833 0.000000 10 H 4.895210 4.538103 3.827892 2.464510 0.000000 11 H 4.563575 3.827905 4.538069 4.286244 2.365000 12 H 2.662992 2.601727 3.513030 3.868334 3.866746 13 H 3.648100 3.030806 4.716932 5.200031 4.286244 14 H 3.167557 3.513017 2.601754 1.852029 3.115446 15 H 1.098723 1.850322 3.120830 5.317978 5.837746 16 H 2.131138 3.120830 1.850322 3.899706 5.304085 11 12 13 14 15 11 H 0.000000 12 H 3.115446 0.000000 13 H 2.464510 1.852029 0.000000 14 H 3.866746 2.218063 3.868334 0.000000 15 H 5.304112 2.955258 3.899737 3.782822 0.000000 16 H 5.837735 3.782857 5.318001 2.955252 2.514059 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2789998 2.1418125 1.5625183 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0539649839 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000403 0.000000 -0.000084 Rot= 1.000000 0.000000 0.000308 0.000000 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.765576950653E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=1.97D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.30D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.78D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.82D-07 Max=3.53D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.03D-08 Max=4.77D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.65D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.55D-09 Max=7.86D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267655 0.000044766 -0.000306327 2 6 0.000633445 -0.000040622 0.000223735 3 6 0.000633429 0.000040561 0.000223711 4 6 0.000267662 -0.000044782 -0.000306296 5 6 -0.000856341 -0.000265248 0.000100007 6 6 -0.000856332 0.000265320 0.000099999 7 1 -0.000208934 -0.000150801 0.000342693 8 1 -0.000208927 0.000150805 0.000342709 9 1 0.000020989 0.000002324 -0.000022085 10 1 0.000058390 0.000009714 0.000078832 11 1 0.000058391 -0.000009715 0.000078817 12 1 0.000020431 0.000007144 -0.000080144 13 1 0.000020987 -0.000002326 -0.000022087 14 1 0.000020432 -0.000007149 -0.000080161 15 1 0.000064358 -0.000154780 -0.000336708 16 1 0.000064367 0.000154790 -0.000336694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000856341 RMS 0.000272102 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000491 at pt 13 Maximum DWI gradient std dev = 0.188361063 at pt 138 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 9.97627 # 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 0.741298 -1.504802 0.515752 2 6 0 1.569030 -0.724768 -0.183981 3 6 0 1.569092 0.724634 -0.183981 4 6 0 0.741432 1.504739 0.515756 5 6 0 -2.200873 -0.663075 -0.342503 6 6 0 -2.200825 0.663263 -0.342472 7 1 0 -1.497385 1.256066 -0.944832 8 1 0 -1.497476 -1.255901 -0.944891 9 1 0 0.800354 -2.600041 0.471286 10 1 0 2.339434 -1.182597 -0.831009 11 1 0 2.339532 1.182396 -0.831014 12 1 0 -0.048562 1.108988 1.168381 13 1 0 0.800581 2.599973 0.471289 14 1 0 -0.048666 -1.108982 1.168371 15 1 0 -2.898573 1.257177 0.263816 16 1 0 -2.898664 -1.256968 0.263756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335372 0.000000 3 C 2.478962 1.449402 0.000000 4 C 3.009540 2.478962 1.335372 0.000000 5 C 3.178282 3.773738 4.020386 3.754089 0.000000 6 C 3.754083 4.020392 3.773746 3.178287 1.326338 7 H 3.842837 3.729008 3.203841 2.684671 2.130915 8 H 2.684685 3.203832 3.728987 3.842828 1.099583 9 H 1.097731 2.129996 3.474737 4.105443 3.663530 10 H 2.114620 1.105339 2.156294 3.404286 4.595968 11 H 3.404286 2.156294 1.105339 2.114620 4.925412 12 H 2.807436 2.794306 2.143226 1.098466 3.171028 13 H 4.105443 3.474737 2.129996 1.097731 4.507601 14 H 1.098466 2.143226 2.794306 2.807436 2.667127 15 H 4.576097 4.907964 4.521522 3.657102 2.131145 16 H 3.657082 4.521504 4.907959 4.576114 1.098714 6 7 8 9 10 6 C 0.000000 7 H 1.099583 0.000000 8 H 2.130915 2.511968 0.000000 9 H 4.507597 4.706863 3.015342 0.000000 10 H 4.925425 4.547660 3.839299 2.464525 0.000000 11 H 4.595977 3.839311 4.547624 4.286244 2.364994 12 H 2.667130 2.566396 3.486828 3.868268 3.866710 13 H 3.663536 3.015316 4.706846 5.200014 4.286244 14 H 3.171007 3.486813 2.566419 1.852031 3.115439 15 H 1.098714 1.850449 3.120835 5.348200 5.881144 16 H 2.131145 3.120835 1.850449 3.940768 5.351796 11 12 13 14 15 11 H 0.000000 12 H 3.115439 0.000000 13 H 2.464525 1.852031 0.000000 14 H 3.866710 2.217970 3.868268 0.000000 15 H 5.351821 2.993787 3.940798 3.812991 0.000000 16 H 5.881132 3.813027 5.348222 2.993779 2.514145 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.2935675 2.1158539 1.5467742 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9132262362 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000403 0.000000 -0.000083 Rot= 1.000000 0.000000 0.000291 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.764089096090E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.74D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.40D-06 Max=2.75D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.50D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.02D-08 Max=4.76D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.58D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.54D-09 Max=7.78D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000286967 0.000038256 -0.000260682 2 6 0.000600195 -0.000033722 0.000200224 3 6 0.000600180 0.000033663 0.000200200 4 6 0.000286974 -0.000038274 -0.000260650 5 6 -0.000845465 -0.000260972 0.000077285 6 6 -0.000845461 0.000261044 0.000077274 7 1 -0.000221742 -0.000147603 0.000324778 8 1 -0.000221735 0.000147609 0.000324793 9 1 0.000022510 0.000001991 -0.000019105 10 1 0.000055358 0.000007869 0.000067540 11 1 0.000055359 -0.000007869 0.000067524 12 1 0.000021662 0.000005259 -0.000066635 13 1 0.000022509 -0.000001993 -0.000019106 14 1 0.000021665 -0.000005265 -0.000066652 15 1 0.000080508 -0.000152866 -0.000323402 16 1 0.000080516 0.000152874 -0.000323386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845465 RMS 0.000263509 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000467 at pt 13 Maximum DWI gradient std dev = 0.195551306 at pt 137 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.22567 # 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 0.746700 -1.504766 0.511583 2 6 0 1.580707 -0.724778 -0.180663 3 6 0 1.580769 0.724643 -0.180664 4 6 0 0.746834 1.504702 0.511588 5 6 0 -2.217119 -0.663062 -0.341428 6 6 0 -2.217071 0.663251 -0.341397 7 1 0 -1.493116 1.255952 -0.919152 8 1 0 -1.493206 -1.255788 -0.919210 9 1 0 0.805732 -2.600011 0.467243 10 1 0 2.356663 -1.182608 -0.821011 11 1 0 2.356759 1.182405 -0.821018 12 1 0 -0.048250 1.108892 1.157976 13 1 0 0.805958 2.599942 0.467247 14 1 0 -0.048356 -1.108887 1.157963 15 1 0 -2.935682 1.257210 0.239919 16 1 0 -2.935773 -1.256996 0.239861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335348 0.000000 3 C 2.478939 1.449421 0.000000 4 C 3.009468 2.478939 1.335348 0.000000 5 C 3.196922 3.801728 4.046668 3.769861 0.000000 6 C 3.769855 4.046675 3.801735 3.196929 1.326312 7 H 3.832145 3.730556 3.205686 2.669507 2.130859 8 H 2.669520 3.205677 3.730534 3.832137 1.099639 9 H 1.097730 2.129992 3.474736 4.105375 3.680128 10 H 2.114610 1.105333 2.156307 3.404263 4.628111 11 H 3.404263 2.156307 1.105333 2.114610 4.955412 12 H 2.807307 2.794244 2.143200 1.098472 3.176794 13 H 4.105375 3.474736 2.129992 1.097730 4.521078 14 H 1.098472 2.143200 2.794244 2.807308 2.674035 15 H 4.611101 4.950045 4.567149 3.700808 2.131136 16 H 3.700788 4.567132 4.950039 4.611118 1.098690 6 7 8 9 10 6 C 0.000000 7 H 1.099640 0.000000 8 H 2.130859 2.511740 0.000000 9 H 4.521074 4.698429 3.002383 0.000000 10 H 4.955428 4.558179 3.851817 2.464553 0.000000 11 H 4.628118 3.851827 4.558143 4.286254 2.365013 12 H 2.674041 2.534507 3.463280 3.868120 3.866648 13 H 3.680134 3.002358 4.698412 5.199953 4.286254 14 H 3.176771 3.463264 2.534526 1.852029 3.115428 15 H 1.098690 1.850526 3.120814 5.378476 5.923445 16 H 2.131136 3.120814 1.850526 3.981739 5.398228 11 12 13 14 15 11 H 0.000000 12 H 3.115428 0.000000 13 H 2.464553 1.852029 0.000000 14 H 3.866648 2.217778 3.868120 0.000000 15 H 5.398252 3.033495 3.981769 3.844200 0.000000 16 H 5.923432 3.844236 5.378497 3.033484 2.514206 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3070862 2.0893545 1.5308847 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.7645216268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000402 0.000000 -0.000080 Rot= 1.000000 0.000000 0.000271 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.762671227679E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.03D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.73D-05 Max=2.04D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.39D-06 Max=2.74D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.81D-07 Max=3.44D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=8.00D-08 Max=4.74D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.49D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.53D-09 Max=7.69D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303826 0.000031788 -0.000214321 2 6 0.000567521 -0.000026818 0.000176229 3 6 0.000567507 0.000026762 0.000176206 4 6 0.000303831 -0.000031809 -0.000214291 5 6 -0.000832898 -0.000248579 0.000053585 6 6 -0.000832894 0.000248651 0.000053576 7 1 -0.000226196 -0.000139977 0.000299231 8 1 -0.000226191 0.000139986 0.000299246 9 1 0.000024007 0.000001680 -0.000015861 10 1 0.000052539 0.000006121 0.000056536 11 1 0.000052540 -0.000006121 0.000056521 12 1 0.000022644 0.000003686 -0.000054013 13 1 0.000024005 -0.000001682 -0.000015862 14 1 0.000022646 -0.000003692 -0.000054027 15 1 0.000088554 -0.000145945 -0.000301385 16 1 0.000088560 0.000145948 -0.000301369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832898 RMS 0.000253478 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000435 at pt 11 Maximum DWI gradient std dev = 0.197072838 at pt 91 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.47505 # 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 0.752760 -1.504707 0.508041 2 6 0 1.592244 -0.724787 -0.177586 3 6 0 1.592306 0.724651 -0.177587 4 6 0 0.752894 1.504643 0.508047 5 6 0 -2.233888 -0.663048 -0.340753 6 6 0 -2.233840 0.663239 -0.340723 7 1 0 -1.490896 1.255856 -0.894016 8 1 0 -1.490986 -1.255694 -0.894073 9 1 0 0.811710 -2.599958 0.463788 10 1 0 2.372995 -1.182630 -0.812058 11 1 0 2.373090 1.182427 -0.812067 12 1 0 -0.046525 1.108751 1.149017 13 1 0 0.811936 2.599889 0.463792 14 1 0 -0.046632 -1.108746 1.149003 15 1 0 -2.971790 1.257231 0.215745 16 1 0 -2.971880 -1.257012 0.215688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335325 0.000000 3 C 2.478903 1.449439 0.000000 4 C 3.009350 2.478903 1.335325 0.000000 5 C 3.216971 3.830107 4.073338 3.786847 0.000000 6 C 3.786841 4.073346 3.830114 3.216978 1.326287 7 H 3.823672 3.733895 3.209607 2.657493 2.130805 8 H 2.657504 3.209599 3.733873 3.823663 1.099680 9 H 1.097729 2.129991 3.474726 4.105261 3.697915 10 H 2.114606 1.105327 2.156329 3.404239 4.659985 11 H 3.404239 2.156329 1.105327 2.114606 4.985194 12 H 2.807110 2.794155 2.143170 1.098474 3.184845 13 H 4.105261 3.474726 2.129991 1.097729 4.535537 14 H 1.098474 2.143170 2.794155 2.807111 2.683673 15 H 4.646074 4.991343 4.611867 3.744318 2.131117 16 H 3.744298 4.611850 4.991337 4.646090 1.098660 6 7 8 9 10 6 C 0.000000 7 H 1.099680 0.000000 8 H 2.130805 2.511550 0.000000 9 H 4.535534 4.691794 2.992197 0.000000 10 H 4.985210 4.569747 3.865542 2.464592 0.000000 11 H 4.659992 3.865552 4.569709 4.286275 2.365058 12 H 2.683682 2.506358 3.442570 3.867897 3.866565 13 H 3.697920 2.992174 4.691777 5.199848 4.286275 14 H 3.184821 3.442552 2.506374 1.852022 3.115416 15 H 1.098660 1.850573 3.120780 5.408724 5.964564 16 H 2.131117 3.120780 1.850573 4.022513 5.443297 11 12 13 14 15 11 H 0.000000 12 H 3.115416 0.000000 13 H 2.464592 1.852022 0.000000 14 H 3.866565 2.217497 3.867897 0.000000 15 H 5.443320 3.074120 4.022542 3.876256 0.000000 16 H 5.964549 3.876292 5.408744 3.074107 2.514243 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3194466 2.0623807 1.5148802 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.6077204896 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000399 0.000000 -0.000075 Rot= 1.000000 0.000000 0.000249 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.761322999201E-01 A.U. after 10 cycles NFock= 9 Conv=0.31D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.77D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.72D-05 Max=2.03D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.76D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.38D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.99D-08 Max=4.71D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 4 RMS=1.08D-08 Max=6.38D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.52D-09 Max=7.61D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315921 0.000025860 -0.000171158 2 6 0.000535306 -0.000020522 0.000153120 3 6 0.000535290 0.000020471 0.000153098 4 6 0.000315926 -0.000025884 -0.000171132 5 6 -0.000815870 -0.000232800 0.000031628 6 6 -0.000815862 0.000232871 0.000031621 7 1 -0.000225041 -0.000130720 0.000272018 8 1 -0.000225036 0.000130728 0.000272030 9 1 0.000025190 0.000001401 -0.000012726 10 1 0.000049786 0.000004588 0.000046489 11 1 0.000049786 -0.000004588 0.000046476 12 1 0.000023348 0.000002452 -0.000042860 13 1 0.000025188 -0.000001403 -0.000012726 14 1 0.000023349 -0.000002456 -0.000042873 15 1 0.000091357 -0.000136748 -0.000276508 16 1 0.000091363 0.000136751 -0.000276494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815870 RMS 0.000242736 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000387 at pt 61 Maximum DWI gradient std dev = 0.194783090 at pt 91 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 = 0.24939 NET REACTION COORDINATE UP TO THIS POINT = 10.72444 # 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 0.759414 -1.504628 0.505111 2 6 0 1.603616 -0.724796 -0.174761 3 6 0 1.603677 0.724659 -0.174763 4 6 0 0.759548 1.504563 0.505117 5 6 0 -2.251096 -0.663035 -0.340454 6 6 0 -2.251048 0.663227 -0.340425 7 1 0 -1.490521 1.255777 -0.869434 8 1 0 -1.490611 -1.255616 -0.869490 9 1 0 0.818244 -2.599887 0.460920 10 1 0 2.388453 -1.182665 -0.804143 11 1 0 2.388546 1.182460 -0.804153 12 1 0 -0.043511 1.108574 1.141453 13 1 0 0.818470 2.599817 0.460923 14 1 0 -0.043619 -1.108569 1.141437 15 1 0 -3.006904 1.257241 0.191386 16 1 0 -3.006995 -1.257018 0.191330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335305 0.000000 3 C 2.478856 1.449455 0.000000 4 C 3.009192 2.478856 1.335305 0.000000 5 C 3.238276 3.858766 4.100295 3.804925 0.000000 6 C 3.804919 4.100303 3.858772 3.238283 1.326262 7 H 3.817252 3.738840 3.215387 2.648414 2.130759 8 H 2.648423 3.215378 3.738817 3.817244 1.099712 9 H 1.097728 2.129992 3.474709 4.105108 3.716779 10 H 2.114609 1.105320 2.156357 3.404216 4.691528 11 H 3.404216 2.156357 1.105320 2.114609 5.014693 12 H 2.806856 2.794046 2.143138 1.098470 3.195009 13 H 4.105108 3.474709 2.129992 1.097728 4.550895 14 H 1.098470 2.143138 2.794046 2.806857 2.695822 15 H 4.680972 5.031842 4.655660 3.787580 2.131094 16 H 3.787559 4.655643 5.031835 4.680987 1.098633 6 7 8 9 10 6 C 0.000000 7 H 1.099712 0.000000 8 H 2.130759 2.511392 0.000000 9 H 4.550893 4.686830 2.984605 0.000000 10 H 5.014710 4.582215 3.880300 2.464641 0.000000 11 H 4.691533 3.880309 4.582177 4.286305 2.365125 12 H 2.695833 2.481768 3.424527 3.867613 3.866466 13 H 3.716784 2.984583 4.686813 5.199704 4.286305 14 H 3.194983 3.424508 2.481780 1.852010 3.115404 15 H 1.098633 1.850611 3.120745 5.438920 6.004506 16 H 2.131094 3.120745 1.850611 4.063057 5.487017 11 12 13 14 15 11 H 0.000000 12 H 3.115404 0.000000 13 H 2.464641 1.852010 0.000000 14 H 3.866466 2.217143 3.867613 0.000000 15 H 5.487037 3.115515 4.063084 3.909055 0.000000 16 H 6.004490 3.909092 5.438938 3.115499 2.514259 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3306498 2.0351172 1.4988396 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.4439342512 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000395 0.000000 -0.000069 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.760041588432E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.02D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.38D-06 Max=2.84D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.80D-07 Max=3.30D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.98D-08 Max=4.68D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.27D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.54D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322586 0.000020725 -0.000133339 2 6 0.000503392 -0.000015195 0.000131708 3 6 0.000503377 0.000015147 0.000131687 4 6 0.000322588 -0.000020750 -0.000133316 5 6 -0.000793401 -0.000218393 0.000013113 6 6 -0.000793389 0.000218462 0.000013109 7 1 -0.000222327 -0.000122504 0.000247927 8 1 -0.000222321 0.000122512 0.000247937 9 1 0.000025920 0.000001158 -0.000009946 10 1 0.000046977 0.000003320 0.000037709 11 1 0.000046977 -0.000003321 0.000037697 12 1 0.000023799 0.000001512 -0.000033323 13 1 0.000025919 -0.000001161 -0.000009947 14 1 0.000023800 -0.000001517 -0.000033334 15 1 0.000093049 -0.000128152 -0.000253847 16 1 0.000093053 0.000128155 -0.000253835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793401 RMS 0.000232030 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000357 at pt 63 Maximum DWI gradient std dev = 0.191817667 at pt 137 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 = 0.24940 NET REACTION COORDINATE UP TO THIS POINT = 10.97385 # 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 0.766576 -1.504533 0.502749 2 6 0 1.614792 -0.724805 -0.172193 3 6 0 1.614853 0.724667 -0.172195 4 6 0 0.766710 1.504468 0.502755 5 6 0 -2.268630 -0.663023 -0.340487 6 6 0 -2.268582 0.663216 -0.340457 7 1 0 -1.491646 1.255708 -0.845198 8 1 0 -1.491736 -1.255548 -0.845253 9 1 0 0.825255 -2.599801 0.458597 10 1 0 2.403060 -1.182708 -0.797235 11 1 0 2.403152 1.182502 -0.797248 12 1 0 -0.039348 1.108371 1.135206 13 1 0 0.825480 2.599730 0.458600 14 1 0 -0.039457 -1.108367 1.135188 15 1 0 -3.041130 1.257245 0.166744 16 1 0 -3.041221 -1.257018 0.166689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335288 0.000000 3 C 2.478801 1.449471 0.000000 4 C 3.009002 2.478801 1.335288 0.000000 5 C 3.260623 3.887558 4.127401 3.823920 0.000000 6 C 3.823914 4.127409 3.887564 3.260630 1.326239 7 H 3.812539 3.745039 3.222618 2.641785 2.130719 8 H 2.641794 3.222610 3.745017 3.812532 1.099745 9 H 1.097726 2.129994 3.474686 4.104924 3.736545 10 H 2.114618 1.105315 2.156392 3.404193 4.722646 11 H 3.404194 2.156392 1.105315 2.114618 5.043822 12 H 2.806561 2.793922 2.143106 1.098461 3.207055 13 H 4.104924 3.474686 2.129994 1.097726 4.567013 14 H 1.098461 2.143106 2.793922 2.806561 2.710195 15 H 4.715818 5.071588 4.698584 3.830622 2.131072 16 H 3.830602 4.698568 5.071581 4.715833 1.098615 6 7 8 9 10 6 C 0.000000 7 H 1.099745 0.000000 8 H 2.130719 2.511256 0.000000 9 H 4.567011 4.683253 2.979175 0.000000 10 H 5.043840 4.595314 3.895774 2.464698 0.000000 11 H 4.722649 3.895780 4.595275 4.286341 2.365211 12 H 2.710209 2.460259 3.408778 3.867282 3.866358 13 H 3.736549 2.979153 4.683236 5.199531 4.286341 14 H 3.207028 3.408757 2.460268 1.851992 3.115393 15 H 1.098615 1.850657 3.120719 5.469087 6.043330 16 H 2.131072 3.120719 1.850657 4.103402 5.529454 11 12 13 14 15 11 H 0.000000 12 H 3.115393 0.000000 13 H 2.464698 1.851992 0.000000 14 H 3.866359 2.216738 3.867282 0.000000 15 H 5.529473 3.157654 4.103428 3.942593 0.000000 16 H 6.043312 3.942630 5.469104 3.157637 2.514263 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3407619 2.0077867 1.4828563 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.2748728298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000388 0.000000 -0.000061 Rot= 1.000000 0.000000 0.000211 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.758823400732E-01 A.U. after 10 cycles NFock= 9 Conv=0.41D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.71D-05 Max=2.00D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.37D-06 Max=2.91D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.22D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=7.96D-08 Max=4.64D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.15D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.51D-09 Max=7.47D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324429 0.000016390 -0.000101114 2 6 0.000471722 -0.000010886 0.000112154 3 6 0.000471707 0.000010842 0.000112134 4 6 0.000324431 -0.000016415 -0.000101094 5 6 -0.000766057 -0.000208404 -0.000001547 6 6 -0.000766039 0.000208471 -0.000001547 7 1 -0.000221409 -0.000116958 0.000229270 8 1 -0.000221404 0.000116965 0.000229277 9 1 0.000026203 0.000000948 -0.000007601 10 1 0.000044051 0.000002309 0.000030154 11 1 0.000044050 -0.000002310 0.000030143 12 1 0.000024052 0.000000800 -0.000025232 13 1 0.000026201 -0.000000950 -0.000007602 14 1 0.000024052 -0.000000804 -0.000025242 15 1 0.000097003 -0.000122050 -0.000236081 16 1 0.000097008 0.000122053 -0.000236072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766057 RMS 0.000221863 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000325 at pt 63 Maximum DWI gradient std dev = 0.191295908 at pt 68 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 11.22327 # 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 0.774163 -1.504428 0.500913 2 6 0 1.625739 -0.724812 -0.169886 3 6 0 1.625799 0.724673 -0.169888 4 6 0 0.774298 1.504362 0.500920 5 6 0 -2.286377 -0.663011 -0.340804 6 6 0 -2.286329 0.663206 -0.340775 7 1 0 -1.493911 1.255645 -0.820993 8 1 0 -1.494002 -1.255487 -0.821048 9 1 0 0.832657 -2.599704 0.456766 10 1 0 2.416828 -1.182758 -0.791314 11 1 0 2.416918 1.182552 -0.791328 12 1 0 -0.034155 1.108153 1.130213 13 1 0 0.832882 2.599633 0.456769 14 1 0 -0.034266 -1.108150 1.130193 15 1 0 -3.074596 1.257247 0.141604 16 1 0 -3.074687 -1.257016 0.141548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335273 0.000000 3 C 2.478740 1.449485 0.000000 4 C 3.008791 2.478740 1.335273 0.000000 5 C 3.283805 3.916335 4.154516 3.843662 0.000000 6 C 3.843656 4.154524 3.916341 3.283813 1.326217 7 H 3.809147 3.752115 3.230860 2.637059 2.130687 8 H 2.637068 3.230853 3.752093 3.809140 1.099782 9 H 1.097725 2.129998 3.474659 4.104719 3.757030 10 H 2.114632 1.105309 2.156430 3.404173 4.753234 11 H 3.404173 2.156430 1.105309 2.114632 5.072480 12 H 2.806239 2.793791 2.143074 1.098448 3.220779 13 H 4.104719 3.474659 2.129998 1.097725 4.583748 14 H 1.098448 2.143074 2.793791 2.806239 2.726533 15 H 4.750673 5.110648 4.740714 3.873519 2.131055 16 H 3.873500 4.740700 5.110641 4.750688 1.098607 6 7 8 9 10 6 C 0.000000 7 H 1.099782 0.000000 8 H 2.130687 2.511132 0.000000 9 H 4.583746 4.680738 2.975411 0.000000 10 H 5.072500 4.608749 3.911619 2.464759 0.000000 11 H 4.753236 3.911624 4.608710 4.286383 2.365310 12 H 2.726549 2.441279 3.394903 3.866924 3.866246 13 H 3.757034 2.975389 4.680721 5.199338 4.286383 14 H 3.220750 3.394881 2.441286 1.851970 3.115384 15 H 1.098607 1.850718 3.120706 5.499275 6.081093 16 H 2.131055 3.120706 1.850718 4.143610 5.570680 11 12 13 14 15 11 H 0.000000 12 H 3.115383 0.000000 13 H 2.464759 1.851970 0.000000 14 H 3.866246 2.216303 3.866924 0.000000 15 H 5.570697 3.200603 4.143635 3.976935 0.000000 16 H 6.081074 3.976973 5.499291 3.200584 2.514263 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3498599 1.9805934 1.4670164 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.1022771547 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000380 0.000000 -0.000053 Rot= 1.000000 0.000000 0.000196 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.757664946709E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.29D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.70D-05 Max=1.98D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.36D-06 Max=2.97D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.79D-07 Max=3.14D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.95D-08 Max=4.60D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=6.03D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.50D-09 Max=7.40D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000322619 0.000012725 -0.000073573 2 6 0.000440326 -0.000007458 0.000094174 3 6 0.000440310 0.000007419 0.000094154 4 6 0.000322620 -0.000012751 -0.000073556 5 6 -0.000735141 -0.000203926 -0.000012834 6 6 -0.000735116 0.000203989 -0.000012831 7 1 -0.000224157 -0.000114615 0.000216212 8 1 -0.000224150 0.000114620 0.000216217 9 1 0.000026132 0.000000767 -0.000005634 10 1 0.000041005 0.000001509 0.000023605 11 1 0.000041004 -0.000001510 0.000023595 12 1 0.000024175 0.000000251 -0.000018303 13 1 0.000026131 -0.000000769 -0.000005635 14 1 0.000024175 -0.000000255 -0.000018312 15 1 0.000105032 -0.000119156 -0.000223642 16 1 0.000105038 0.000119160 -0.000223635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000735141 RMS 0.000212514 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000319 at pt 15 Maximum DWI gradient std dev = 0.195019338 at pt 137 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.47269 # 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 0.782112 -1.504317 0.499576 2 6 0 1.636421 -0.724819 -0.167851 3 6 0 1.636481 0.724680 -0.167854 4 6 0 0.782246 1.504251 0.499583 5 6 0 -2.304240 -0.663000 -0.341367 6 6 0 -2.304192 0.663196 -0.341338 7 1 0 -1.497019 1.255584 -0.796488 8 1 0 -1.497110 -1.255427 -0.796543 9 1 0 0.840382 -2.599603 0.455387 10 1 0 2.429744 -1.182813 -0.786380 11 1 0 2.429832 1.182605 -0.786396 12 1 0 -0.028014 1.107929 1.126447 13 1 0 0.840606 2.599531 0.455389 14 1 0 -0.028126 -1.107926 1.126425 15 1 0 -3.107406 1.257250 0.115709 16 1 0 -3.107497 -1.257014 0.115654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335260 0.000000 3 C 2.478676 1.449499 0.000000 4 C 3.008568 2.478676 1.335260 0.000000 5 C 3.307653 3.944964 4.181512 3.864010 0.000000 6 C 3.864003 4.181521 3.944969 3.307661 1.326196 7 H 3.806741 3.759738 3.239731 2.633759 2.130659 8 H 2.633766 3.239725 3.759716 3.806735 1.099824 9 H 1.097724 2.130003 3.474630 4.104503 3.778081 10 H 2.114649 1.105305 2.156471 3.404154 4.783184 11 H 3.404154 2.156472 1.105305 2.114649 5.100564 12 H 2.805905 2.793656 2.143043 1.098430 3.236027 13 H 4.104503 3.474630 2.130004 1.097724 4.600977 14 H 1.098431 2.143043 2.793656 2.805905 2.744644 15 H 4.785598 5.149067 4.782102 3.916345 2.131044 16 H 3.916326 4.782088 5.149060 4.785613 1.098610 6 7 8 9 10 6 C 0.000000 7 H 1.099824 0.000000 8 H 2.130659 2.511011 0.000000 9 H 4.600975 4.679006 2.972879 0.000000 10 H 5.100585 4.622267 3.927539 2.464822 0.000000 11 H 4.783184 3.927542 4.622227 4.286429 2.365418 12 H 2.744661 2.424347 3.382541 3.866552 3.866132 13 H 3.778084 2.972857 4.678990 5.199134 4.286429 14 H 3.235997 3.382517 2.424351 1.851944 3.115374 15 H 1.098610 1.850797 3.120704 5.529531 6.117818 16 H 2.131044 3.120704 1.850797 4.183744 5.610723 11 12 13 14 15 11 H 0.000000 12 H 3.115374 0.000000 13 H 2.464822 1.851944 0.000000 14 H 3.866132 2.215855 3.866552 0.000000 15 H 5.610737 3.244464 4.183766 4.012177 0.000000 16 H 6.117799 4.012216 5.529546 3.244444 2.514264 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3579961 1.9537015 1.4513914 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.9276277594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000371 0.000000 -0.000045 Rot= 1.000000 0.000000 0.000184 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.756563002176E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.43D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.02D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=3.07D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.94D-08 Max=4.56D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.93D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.34D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318329 0.000009621 -0.000049526 2 6 0.000409275 -0.000004730 0.000077394 3 6 0.000409259 0.000004694 0.000077374 4 6 0.000318330 -0.000009646 -0.000049510 5 6 -0.000701981 -0.000204758 -0.000021546 6 6 -0.000701953 0.000204818 -0.000021543 7 1 -0.000231193 -0.000115311 0.000207763 8 1 -0.000231186 0.000115316 0.000207768 9 1 0.000025816 0.000000612 -0.000003945 10 1 0.000037834 0.000000880 0.000017821 11 1 0.000037832 -0.000000881 0.000017812 12 1 0.000024260 -0.000000166 -0.000012275 13 1 0.000025814 -0.000000614 -0.000003947 14 1 0.000024259 0.000000162 -0.000012284 15 1 0.000117650 -0.000119385 -0.000215681 16 1 0.000117657 0.000119389 -0.000215675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701981 RMS 0.000204149 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000323 at pt 15 Maximum DWI gradient std dev = 0.203879226 at pt 137 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.72213 # 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 0.790376 -1.504204 0.498726 2 6 0 1.646800 -0.724826 -0.166103 3 6 0 1.646859 0.724685 -0.166107 4 6 0 0.790510 1.504137 0.498734 5 6 0 -2.322138 -0.662989 -0.342150 6 6 0 -2.322089 0.663187 -0.342121 7 1 0 -1.500756 1.255521 -0.771389 8 1 0 -1.500848 -1.255364 -0.771444 9 1 0 0.848381 -2.599499 0.454438 10 1 0 2.441776 -1.182870 -0.782461 11 1 0 2.441863 1.182662 -0.782480 12 1 0 -0.020969 1.107705 1.123913 13 1 0 0.848605 2.599426 0.454440 14 1 0 -0.021082 -1.107703 1.123889 15 1 0 -3.139613 1.257256 0.088812 16 1 0 -3.139706 -1.257016 0.088757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335250 0.000000 3 C 2.478612 1.449511 0.000000 4 C 3.008342 2.478612 1.335250 0.000000 5 C 3.332035 3.973321 4.208274 3.884856 0.000000 6 C 3.884849 4.208283 3.973325 3.332043 1.326177 7 H 3.805070 3.767658 3.248943 2.631525 2.130633 8 H 2.631532 3.248937 3.767637 3.805065 1.099872 9 H 1.097723 2.130010 3.474599 4.104283 3.799580 10 H 2.114668 1.105300 2.156514 3.404137 4.812383 11 H 3.404137 2.156514 1.105300 2.114668 5.127965 12 H 2.805568 2.793522 2.143013 1.098410 3.252704 13 H 4.104283 3.474599 2.130010 1.097723 4.618606 14 H 1.098410 2.143013 2.793522 2.805568 2.764398 15 H 4.820633 5.186847 4.822752 3.959149 2.131041 16 H 3.959131 4.822739 5.186839 4.820648 1.098620 6 7 8 9 10 6 C 0.000000 7 H 1.099872 0.000000 8 H 2.130633 2.510885 0.000000 9 H 4.618605 4.677849 2.971256 0.000000 10 H 5.127986 4.635669 3.943306 2.464886 0.000000 11 H 4.812381 3.943307 4.635630 4.286477 2.365532 12 H 2.764418 2.409105 3.371427 3.866177 3.866020 13 H 3.799583 2.971234 4.677834 5.198925 4.286477 14 H 3.252672 3.371400 2.409107 1.851913 3.115363 15 H 1.098620 1.850893 3.120713 5.559886 6.153474 16 H 2.131041 3.120713 1.850893 4.223839 5.649554 11 12 13 14 15 11 H 0.000000 12 H 3.115363 0.000000 13 H 2.464886 1.851913 0.000000 14 H 3.866020 2.215409 3.866177 0.000000 15 H 5.649565 3.289338 4.223859 4.048414 0.000000 16 H 6.153454 4.048454 5.559900 3.289317 2.514272 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3651867 1.9272363 1.4360395 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.7520833107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000360 0.000000 -0.000036 Rot= 1.000000 0.000000 0.000174 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.755514530504E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.09D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.69D-05 Max=1.95D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.35D-06 Max=3.06D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=3.00D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.55D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.83D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.49D-09 Max=7.28D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312484 0.000007032 -0.000027969 2 6 0.000378609 -0.000002577 0.000061508 3 6 0.000378592 0.000002544 0.000061488 4 6 0.000312484 -0.000007057 -0.000027956 5 6 -0.000667593 -0.000210192 -0.000028416 6 6 -0.000667558 0.000210248 -0.000028405 7 1 -0.000242466 -0.000118621 0.000202595 8 1 -0.000242458 0.000118627 0.000202600 9 1 0.000025339 0.000000483 -0.000002444 10 1 0.000034521 0.000000397 0.000012649 11 1 0.000034518 -0.000000398 0.000012641 12 1 0.000024402 -0.000000464 -0.000006991 13 1 0.000025338 -0.000000485 -0.000002445 14 1 0.000024401 0.000000461 -0.000006999 15 1 0.000134689 -0.000122322 -0.000210931 16 1 0.000134695 0.000122325 -0.000210926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667593 RMS 0.000196893 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000339 at pt 17 Maximum DWI gradient std dev = 0.217842399 at pt 136 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 11.97156 # 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 0.798924 -1.504092 0.498367 2 6 0 1.656834 -0.724832 -0.164665 3 6 0 1.656893 0.724690 -0.164669 4 6 0 0.799058 1.504024 0.498375 5 6 0 -2.340001 -0.662980 -0.343136 6 6 0 -2.339951 0.663179 -0.343107 7 1 0 -1.504986 1.255452 -0.745453 8 1 0 -1.505080 -1.255297 -0.745508 9 1 0 0.856620 -2.599395 0.453917 10 1 0 2.452875 -1.182929 -0.779602 11 1 0 2.452960 1.182720 -0.779622 12 1 0 -0.013042 1.107487 1.122640 13 1 0 0.856842 2.599322 0.453918 14 1 0 -0.013156 -1.107486 1.122614 15 1 0 -3.171216 1.257268 0.060702 16 1 0 -3.171309 -1.257024 0.060647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335241 0.000000 3 C 2.478548 1.449522 0.000000 4 C 3.008116 2.478548 1.335241 0.000000 5 C 3.356850 4.001295 4.234695 3.906115 0.000000 6 C 3.906108 4.234703 4.001298 3.356857 1.326159 7 H 3.803968 3.775705 3.258297 2.630117 2.130608 8 H 2.630125 3.258293 3.775685 3.803965 1.099925 9 H 1.097722 2.130017 3.474569 4.104063 3.821436 10 H 2.114688 1.105297 2.156558 3.404123 4.840713 11 H 3.404123 2.156558 1.105297 2.114688 5.154570 12 H 2.805236 2.793390 2.142983 1.098387 3.270747 13 H 4.104063 3.474569 2.130017 1.097722 4.636562 14 H 1.098387 2.142983 2.793390 2.805236 2.785716 15 H 4.855786 5.223942 4.862619 4.001939 2.131045 16 H 4.001923 4.862608 5.223935 4.855801 1.098637 6 7 8 9 10 6 C 0.000000 7 H 1.099925 0.000000 8 H 2.130608 2.510750 0.000000 9 H 4.636561 4.677127 2.970327 0.000000 10 H 5.154593 4.648821 3.958763 2.464949 0.000000 11 H 4.840709 3.958762 4.648781 4.286527 2.365650 12 H 2.785737 2.395321 3.361384 3.865808 3.865911 13 H 3.821438 2.970305 4.677113 5.198717 4.286527 14 H 3.270713 3.361355 2.395321 1.851880 3.115353 15 H 1.098637 1.851002 3.120731 5.590342 6.187977 16 H 2.131045 3.120731 1.851002 4.263898 5.687086 11 12 13 14 15 11 H 0.000000 12 H 3.115353 0.000000 13 H 2.464949 1.851880 0.000000 14 H 3.865911 2.214973 3.865808 0.000000 15 H 5.687095 3.335297 4.263916 4.085713 0.000000 16 H 6.187956 4.085755 5.590355 3.335276 2.514292 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3714153 1.9012949 1.4210098 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.5765380803 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000348 0.000000 -0.000027 Rot= 1.000000 0.000000 0.000166 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.754516647835E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.68D-05 Max=1.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.09D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.94D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.93D-08 Max=4.59D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.07D-08 Max=5.74D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.24D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305667 0.000004992 -0.000008321 2 6 0.000348340 -0.000000973 0.000046398 3 6 0.000348323 0.000000943 0.000046376 4 6 0.000305671 -0.000005015 -0.000008309 5 6 -0.000632598 -0.000219422 -0.000033947 6 6 -0.000632557 0.000219474 -0.000033933 7 1 -0.000257644 -0.000124084 0.000199437 8 1 -0.000257633 0.000124089 0.000199440 9 1 0.000024761 0.000000386 -0.000001063 10 1 0.000031021 0.000000057 0.000008024 11 1 0.000031017 -0.000000059 0.000008015 12 1 0.000024705 -0.000000638 -0.000002386 13 1 0.000024759 -0.000000388 -0.000001065 14 1 0.000024703 0.000000637 -0.000002393 15 1 0.000155729 -0.000127494 -0.000208139 16 1 0.000155739 0.000127497 -0.000208136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632598 RMS 0.000190844 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000362 at pt 17 Maximum DWI gradient std dev = 0.236636861 at pt 136 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 = 0.24943 NET REACTION COORDINATE UP TO THIS POINT = 12.22099 # 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 0.807730 -1.503981 0.498509 2 6 0 1.666482 -0.724837 -0.163557 3 6 0 1.666541 0.724695 -0.163562 4 6 0 0.807865 1.503913 0.498517 5 6 0 -2.357764 -0.662971 -0.344314 6 6 0 -2.357714 0.663172 -0.344285 7 1 0 -1.509642 1.255377 -0.718491 8 1 0 -1.509736 -1.255223 -0.718547 9 1 0 0.865073 -2.599293 0.453832 10 1 0 2.462983 -1.182989 -0.777852 11 1 0 2.463066 1.182779 -0.777875 12 1 0 -0.004243 1.107276 1.122662 13 1 0 0.865295 2.599219 0.453832 14 1 0 -0.004359 -1.107275 1.122634 15 1 0 -3.202156 1.257287 0.031207 16 1 0 -3.202251 -1.257039 0.031152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335234 0.000000 3 C 2.478486 1.449533 0.000000 4 C 3.007894 2.478486 1.335234 0.000000 5 C 3.382012 4.028778 4.260671 3.927716 0.000000 6 C 3.927708 4.260679 4.028780 3.382019 1.326143 7 H 3.803335 3.783776 3.267676 2.629395 2.130581 8 H 2.629403 3.267673 3.783757 3.803334 1.099983 9 H 1.097721 2.130026 3.474539 4.103848 3.843573 10 H 2.114709 1.105294 2.156602 3.404111 4.868056 11 H 3.404111 2.156602 1.105294 2.114709 5.180267 12 H 2.804912 2.793264 2.142955 1.098361 3.290114 13 H 4.103848 3.474539 2.130026 1.097721 4.654786 14 H 1.098361 2.142955 2.793264 2.804912 2.808533 15 H 4.891029 5.260265 4.901612 4.044685 2.131057 16 H 4.044670 4.901603 5.260258 4.891044 1.098658 6 7 8 9 10 6 C 0.000000 7 H 1.099983 0.000000 8 H 2.130581 2.510599 0.000000 9 H 4.654785 4.676760 2.969969 0.000000 10 H 5.180290 4.661641 3.973818 2.465011 0.000000 11 H 4.868050 3.973815 4.661602 4.286578 2.365768 12 H 2.808556 2.382857 3.352307 3.865449 3.865808 13 H 3.843573 2.969946 4.676748 5.198512 4.286578 14 H 3.290078 3.352274 2.382855 1.851844 3.115342 15 H 1.098658 1.851123 3.120756 5.620869 6.221200 16 H 2.131057 3.120756 1.851123 4.303885 5.723185 11 12 13 14 15 11 H 0.000000 12 H 3.115342 0.000000 13 H 2.465011 1.851844 0.000000 14 H 3.865808 2.214551 3.865449 0.000000 15 H 5.723190 3.382370 4.303900 4.124109 0.000000 16 H 6.221177 4.124153 5.620882 3.382347 2.514326 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766448 1.8759560 1.4063462 Standard basis: VSTO-6G (5D, 7F) 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 131.4017064114 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= -0.000334 0.000000 -0.000017 Rot= 1.000000 0.000000 0.000158 0.000000 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.753566695012E-01 A.U. after 10 cycles NFock= 9 Conv=0.50D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.55D-02 Max=1.44D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.75D-03 Max=2.08D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.28D-04 Max=2.78D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=2.67D-05 Max=1.91D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.34D-06 Max=3.11D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=5.78D-07 Max=2.93D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 38 RMS=7.92D-08 Max=4.62D-07 NDo= 51 LinEq1: Iter= 7 NonCon= 2 RMS=1.06D-08 Max=5.67D-08 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=1.48D-09 Max=7.19D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000298175 0.000003589 0.000009623 2 6 0.000318460 0.000000059 0.000032109 3 6 0.000318442 -0.000000084 0.000032087 4 6 0.000298175 -0.000003614 0.000009632 5 6 -0.000597290 -0.000231724 -0.000038414 6 6 -0.000597244 0.000231772 -0.000038400 7 1 -0.000276311 -0.000131287 0.000197181 8 1 -0.000276300 0.000131290 0.000197180 9 1 0.000024107 0.000000323 0.000000230 10 1 0.000027281 -0.000000132 0.000003965 11 1 0.000027277 0.000000131 0.000003959 12 1 0.000025245 -0.000000677 0.000001521 13 1 0.000024104 -0.000000326 0.000000228 14 1 0.000025241 0.000000674 0.000001515 15 1 0.000180314 -0.000134479 -0.000206209 16 1 0.000180325 0.000134483 -0.000206208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597290 RMS 0.000186070 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 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000000395 at pt 19 Maximum DWI gradient std dev = 0.259859556 at pt 135 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 = 0.24942 NET REACTION COORDINATE UP TO THIS POINT = 12.47041 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Maximum number of steps reached. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of 0.111655 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.03630 -12.47041 2 -0.03620 -12.22099 3 -0.03610 -11.97156 4 -0.03600 -11.72213 5 -0.03589 -11.47269 6 -0.03577 -11.22327 7 -0.03565 -10.97385 8 -0.03552 -10.72444 9 -0.03539 -10.47505 10 -0.03525 -10.22567 11 -0.03510 -9.97627 12 -0.03494 -9.72685 13 -0.03478 -9.47741 14 -0.03461 -9.22797 15 -0.03444 -8.97853 16 -0.03427 -8.72910 17 -0.03409 -8.47968 18 -0.03391 -8.23025 19 -0.03372 -7.98083 20 -0.03353 -7.73140 21 -0.03333 -7.48197 22 -0.03312 -7.23253 23 -0.03291 -6.98310 24 -0.03269 -6.73366 25 -0.03245 -6.48422 26 -0.03221 -6.23478 27 -0.03195 -5.98534 28 -0.03168 -5.73591 29 -0.03139 -5.48648 30 -0.03108 -5.23706 31 -0.03075 -4.98765 32 -0.03038 -4.73826 33 -0.02999 -4.48889 34 -0.02954 -4.23953 35 -0.02904 -3.99019 36 -0.02845 -3.74085 37 -0.02777 -3.49149 38 -0.02696 -3.24212 39 -0.02600 -2.99271 40 -0.02485 -2.74329 41 -0.02348 -2.49385 42 -0.02186 -2.24440 43 -0.01996 -1.99496 44 -0.01777 -1.74554 45 -0.01527 -1.49614 46 -0.01247 -1.24677 47 -0.00942 -0.99742 48 -0.00627 -0.74809 49 -0.00328 -0.49875 50 -0.00095 -0.24942 51 0.00000 0.00000 52 -0.00116 0.24949 53 -0.00472 0.49889 54 -0.01037 0.74831 55 -0.01757 0.99772 56 -0.02586 1.24712 57 -0.03492 1.49653 58 -0.04452 1.74595 59 -0.05447 1.99538 60 -0.06462 2.24482 61 -0.07474 2.49426 62 -0.08461 2.74371 63 -0.09392 2.99315 64 -0.10232 3.24259 65 -0.10940 3.49200 66 -0.11475 3.74126 67 -0.11805 3.98934 68 -0.11953 4.22796 69 -0.12039 4.47480 70 -0.12107 4.72417 71 -0.12159 4.97363 72 -0.12199 5.22310 73 -0.12228 5.47256 74 -0.12248 5.72204 75 -0.12260 5.97152 76 -0.12265 6.22104 -------------------------------------------------------------------------- Total number of points: 75 Total number of gradient calculations: 76 Total number of Hessian calculations: 76 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807730 -1.503981 0.498509 2 6 0 1.666482 -0.724837 -0.163557 3 6 0 1.666541 0.724695 -0.163562 4 6 0 0.807865 1.503913 0.498517 5 6 0 -2.357764 -0.662971 -0.344314 6 6 0 -2.357714 0.663172 -0.344285 7 1 0 -1.509642 1.255377 -0.718491 8 1 0 -1.509736 -1.255223 -0.718547 9 1 0 0.865073 -2.599293 0.453832 10 1 0 2.462983 -1.182989 -0.777852 11 1 0 2.463066 1.182779 -0.777875 12 1 0 -0.004243 1.107276 1.122662 13 1 0 0.865295 2.599219 0.453832 14 1 0 -0.004359 -1.107275 1.122634 15 1 0 -3.202156 1.257287 0.031207 16 1 0 -3.202251 -1.257039 0.031152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335234 0.000000 3 C 2.478486 1.449533 0.000000 4 C 3.007894 2.478486 1.335234 0.000000 5 C 3.382012 4.028778 4.260671 3.927716 0.000000 6 C 3.927708 4.260679 4.028780 3.382019 1.326143 7 H 3.803335 3.783776 3.267676 2.629395 2.130581 8 H 2.629403 3.267673 3.783757 3.803334 1.099983 9 H 1.097721 2.130026 3.474539 4.103848 3.843573 10 H 2.114709 1.105294 2.156602 3.404111 4.868056 11 H 3.404111 2.156602 1.105294 2.114709 5.180267 12 H 2.804912 2.793264 2.142955 1.098361 3.290114 13 H 4.103848 3.474539 2.130026 1.097721 4.654786 14 H 1.098361 2.142955 2.793264 2.804912 2.808533 15 H 4.891029 5.260265 4.901612 4.044685 2.131057 16 H 4.044670 4.901603 5.260258 4.891044 1.098658 6 7 8 9 10 6 C 0.000000 7 H 1.099983 0.000000 8 H 2.130581 2.510599 0.000000 9 H 4.654785 4.676760 2.969969 0.000000 10 H 5.180290 4.661641 3.973818 2.465011 0.000000 11 H 4.868050 3.973815 4.661602 4.286578 2.365768 12 H 2.808556 2.382857 3.352307 3.865449 3.865808 13 H 3.843573 2.969946 4.676748 5.198512 4.286578 14 H 3.290078 3.352274 2.382855 1.851844 3.115342 15 H 1.098658 1.851123 3.120756 5.620869 6.221200 16 H 2.131057 3.120756 1.851123 4.303885 5.723185 11 12 13 14 15 11 H 0.000000 12 H 3.115342 0.000000 13 H 2.465011 1.851844 0.000000 14 H 3.865808 2.214551 3.865449 0.000000 15 H 5.723190 3.382370 4.303900 4.124109 0.000000 16 H 6.221177 4.124153 5.620882 3.382347 2.514326 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 4.3766448 1.8759560 1.4063462 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.32887 -1.21622 -1.12608 -0.88861 -0.80337 Alpha occ. eigenvalues -- -0.70016 -0.62035 -0.58047 -0.55022 -0.52274 Alpha occ. eigenvalues -- -0.51414 -0.44950 -0.44117 -0.43782 -0.43187 Alpha occ. eigenvalues -- -0.38560 -0.34333 Alpha virt. eigenvalues -- 0.01659 0.05383 0.08458 0.14470 0.14527 Alpha virt. eigenvalues -- 0.14935 0.15742 0.16322 0.16928 0.18716 Alpha virt. eigenvalues -- 0.18829 0.18935 0.20608 0.20790 0.21061 Alpha virt. eigenvalues -- 0.21432 0.21959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.211369 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136792 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136791 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.211369 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.222205 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.222205 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.885299 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.885299 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.887671 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.880662 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.880662 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.883352 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.887671 0.000000 0.000000 0.000000 14 H 0.000000 0.883352 0.000000 0.000000 15 H 0.000000 0.000000 0.892650 0.000000 16 H 0.000000 0.000000 0.000000 0.892650 Mulliken charges: 1 1 C -0.211369 2 C -0.136792 3 C -0.136791 4 C -0.211369 5 C -0.222205 6 C -0.222205 7 H 0.114701 8 H 0.114701 9 H 0.112329 10 H 0.119338 11 H 0.119338 12 H 0.116648 13 H 0.112329 14 H 0.116648 15 H 0.107350 16 H 0.107350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017608 2 C -0.017454 3 C -0.017454 4 C 0.017608 5 C -0.000154 6 C -0.000155 APT charges: 1 1 C -0.211369 2 C -0.136792 3 C -0.136791 4 C -0.211369 5 C -0.222205 6 C -0.222205 7 H 0.114701 8 H 0.114701 9 H 0.112329 10 H 0.119338 11 H 0.119338 12 H 0.116648 13 H 0.112329 14 H 0.116648 15 H 0.107350 16 H 0.107350 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.017608 2 C -0.017454 3 C -0.017454 4 C 0.017608 5 C -0.000154 6 C -0.000155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0168 Y= 0.0000 Z= 0.0306 Tot= 0.0349 N-N= 1.314017064114D+02 E-N=-2.188041402448D+02 KE=-2.116754112763D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 31.744 0.001 56.941 -16.264 0.001 19.311 This type of calculation cannot be archived. THE LARGE PRINT GIVETH, AND THE SMALL PRINT TAKETH AWAY. -- TOM WAITS Job cpu time: 0 days 0 hours 7 minutes 50.4 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 4 20:48:53 2013.